============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 21 0.840 136.985 73.919 77.856 -99.200 -91.000 PHE 27 1.000 134.966 67.785 67.333 -99.200 -91.000 TRP 61 1.040 127.283 74.985 75.889 -99.200 -91.000 TRP6 61 1.020 127.030 74.951 78.236 -99.200 -91.000 TYR 70 0.840 135.445 88.393 69.850 -99.200 -91.000 HIS 99 0.900 112.678 81.637 4.714 -99.200 -91.000 TYR 128 0.840 102.211 81.684 -23.029 -99.200 -91.000 TRP 132 1.040 107.431 84.096 -16.851 -99.200 -91.000 TRP6 132 1.020 107.341 86.433 -16.511 -99.200 -91.000 PHE 142 1.000 97.554 72.221 -0.739 -99.200 -91.000 TRP 147 1.040 93.481 74.266 -12.507 -99.200 -91.000 TRP6 147 1.020 91.260 74.754 -11.873 -99.200 -91.000 TRP 148 1.040 94.855 78.789 -10.752 -99.200 -91.000 TRP6 148 1.020 94.621 80.858 -9.615 -99.200 -91.000 TYR 216 0.840 134.355 84.554 -8.837 -99.200 -91.000 PHE 221 1.000 122.025 81.008 -11.826 -99.200 -91.000 PHE 222 1.000 120.744 87.867 -10.163 -99.200 -91.000 TYR 266 0.840 131.869 110.251 28.273 -99.200 -91.000 HIS 305 0.900 119.901 99.172 26.295 -99.200 -91.000 HIS 323 0.900 126.612 109.637 51.926 -99.200 -91.000 TYR 329 0.840 132.728 110.212 44.072 -99.200 -91.000 PHE 339 1.000 129.616 86.802 18.736 -99.200 -91.000 HIS 435 0.900 135.691 94.686 48.148 -99.200 -91.000 TYR 465 0.840 119.785 73.645 38.974 -99.200 -91.000 PHE 474 1.000 109.010 53.944 28.038 -99.200 -91.000 HIS 478 0.900 121.812 62.333 32.108 -99.200 -91.000 PHE 485 1.000 114.608 52.099 29.528 -99.200 -91.000 PHE 486 1.000 114.906 59.153 32.846 -99.200 -91.000 PHE 495 1.000 108.691 63.189 21.332 -99.200 -91.000 TYR 500 0.840 116.201 74.003 34.104 -99.200 -91.000 PHE 530 1.000 131.884 84.099 38.843 -99.200 -91.000 PHE 552 1.000 149.093 76.641 48.249 -99.200 -91.000 PHE 563 1.000 127.203 72.146 35.973 -99.200 -91.000 HIS 575 0.900 146.567 76.179 31.628 -99.200 -91.000 TYR 576 0.840 148.445 82.704 34.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nbwA1 PRO 2 HA -0.20 -0.07 0.26 -0.51 4.44 3.91 1nbwA1 PRO 2 HB2 -0.09 -0.05 -0.13 -0.04 2.28 1.97 1nbwA1 PRO 2 HB3 -0.10 -0.01 0.05 -0.04 2.02 1.92 1nbwA1 PRO 2 HG2 -0.10 -0.01 0.02 -0.04 2.03 1.91 1nbwA1 PRO 2 HG3 -0.08 -0.00 -0.00 -0.04 2.03 1.91 1nbwA1 PRO 2 HD2 -0.18 0.06 0.06 -0.04 3.68 3.58 1nbwA1 PRO 2 HD3 -0.13 -0.03 0.05 -0.04 3.65 3.50 1nbwA1 LEU 3 H -0.24 0.20 0.18 -0.55 8.37 7.96 1nbwA1 LEU 3 HA -0.14 0.19 0.67 -0.75 4.35 4.32 1nbwA1 LEU 3 HB2 -0.49 -0.00 0.07 -0.04 1.64 1.18 1nbwA1 LEU 3 HB3 -0.23 0.08 0.25 -0.04 1.64 1.70 1nbwA1 LEU 3 HG -0.06 -0.04 -0.23 -0.04 1.64 1.27 1nbwA1 LEU 3 HD13 -0.03 0.05 -0.14 -0.04 0.93 0.77 1nbwA1 LEU 3 HD23 -0.13 -0.02 -0.26 -0.04 0.89 0.43 1nbwA1 ILE 4 H -0.04 0.67 0.50 -0.55 8.25 8.84 1nbwA1 ILE 4 HA 0.03 0.16 1.01 -0.75 4.18 4.62 1nbwA1 ILE 4 HB -0.00 0.03 0.11 -0.04 1.89 1.99 1nbwA1 ILE 4 HG12 0.08 -0.07 -0.12 -0.04 1.49 1.34 1nbwA1 ILE 4 HG13 -0.02 0.10 -0.22 -0.04 1.21 1.03 1nbwA1 ILE 4 HG23 0.10 -0.03 -0.17 -0.04 0.93 0.79 1nbwA1 ILE 4 HD13 -0.01 -0.02 -0.18 -0.04 0.88 0.63 1nbwA1 ALA 5 H 0.10 0.42 0.29 -0.55 8.40 8.66 1nbwA1 ALA 5 HA 0.05 0.35 1.06 -0.75 4.34 5.04 1nbwA1 ALA 5 HB3 0.03 -0.01 -0.05 -0.04 1.41 1.35 1nbwA1 GLY 6 H 0.05 0.79 0.36 -0.55 8.43 9.08 1nbwA1 GLY 6 HA2 0.12 0.13 0.87 -0.51 4.01 4.62 1nbwA1 GLY 6 HA3 0.05 0.09 0.39 -0.51 4.01 4.03 1nbwA1 ILE 7 H 0.07 0.84 0.36 -0.55 8.25 8.97 1nbwA1 ILE 7 HA 0.03 0.36 1.29 -0.75 4.18 5.11 1nbwA1 ILE 7 HB 0.02 -0.05 0.03 -0.04 1.89 1.86 1nbwA1 ILE 7 HG12 0.03 0.05 -0.24 -0.04 1.49 1.28 1nbwA1 ILE 7 HG13 0.03 0.03 -0.44 -0.04 1.21 0.80 1nbwA1 ILE 7 HG23 0.02 -0.02 -0.23 -0.04 0.93 0.65 1nbwA1 ILE 7 HD13 0.01 0.00 -0.16 -0.04 0.88 0.69 1nbwA1 ASP 8 H 0.02 0.81 0.33 -0.55 8.40 9.01 1nbwA1 ASP 8 HA 0.02 0.22 1.11 -0.75 4.63 5.23 1nbwA1 ASP 8 HB2 0.02 0.02 -0.22 -0.04 2.71 2.49 1nbwA1 ASP 8 HB3 0.02 -0.05 0.16 -0.04 2.70 2.78 1nbwA1 ILE 9 H 0.02 0.74 0.27 -0.55 8.25 8.72 1nbwA1 ILE 9 HA 0.01 0.08 0.85 -0.75 4.18 4.38 1nbwA1 ILE 9 HB 0.01 -0.04 0.32 -0.04 1.89 2.14 1nbwA1 ILE 9 HG12 0.01 0.02 -0.10 -0.04 1.49 1.38 1nbwA1 ILE 9 HG13 0.01 0.02 -0.10 -0.04 1.21 1.10 1nbwA1 ILE 9 HG23 0.01 0.00 -0.06 -0.04 0.93 0.85 1nbwA1 ILE 9 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 1nbwA1 GLY 10 H 0.02 0.60 0.31 -0.55 8.43 8.80 1nbwA1 GLY 10 HA2 0.02 0.02 0.56 -0.51 4.01 4.10 1nbwA1 GLY 10 HA3 0.02 -0.06 0.40 -0.51 4.01 3.86 1nbwA1 ASN 11 H 0.02 0.09 0.15 -0.55 8.53 8.24 1nbwA1 ASN 11 HA 0.01 0.15 0.38 -0.75 4.76 4.54 1nbwA1 ASN 11 HB2 0.02 -0.11 0.14 -0.04 2.88 2.89 1nbwA1 ASN 11 HB3 0.01 0.05 0.06 -0.04 2.79 2.87 1nbwA1 ASN 11 HD21 -0.00 0.36 -0.06 -0.04 7.03 7.29 1nbwA1 ASN 11 HD22 0.02 -0.10 0.02 -0.04 7.74 7.65 1nbwA1 ALA 12 H 0.02 -0.13 -0.17 -0.55 8.40 7.57 1nbwA1 ALA 12 HA 0.02 0.31 0.99 -0.75 4.34 4.90 1nbwA1 ALA 12 HB3 0.02 -0.03 0.07 -0.04 1.41 1.43 1nbwA1 THR 13 H 0.02 -0.05 0.10 -0.55 8.28 7.80 1nbwA1 THR 13 HA 0.02 0.18 1.12 -0.75 4.39 4.95 1nbwA1 THR 13 HB 0.02 0.17 0.02 -0.04 4.32 4.49 1nbwA1 THR 13 HG23 0.02 -0.01 -0.20 -0.04 1.22 0.99 1nbwA1 THR 14 H 0.02 0.70 0.27 -0.55 8.28 8.71 1nbwA1 THR 14 HA 0.02 0.28 1.10 -0.75 4.39 5.04 1nbwA1 THR 14 HB 0.01 0.02 -0.05 -0.04 4.32 4.26 1nbwA1 THR 14 HG23 0.02 -0.01 -0.29 -0.04 1.22 0.89 1nbwA1 GLU 15 H 0.02 0.54 0.38 -0.55 8.60 8.98 1nbwA1 GLU 15 HA 0.02 0.39 1.14 -0.75 4.29 5.09 1nbwA1 GLU 15 HB2 0.02 -0.17 0.11 -0.04 2.09 2.00 1nbwA1 GLU 15 HB3 0.02 0.10 0.10 -0.04 1.99 2.17 1nbwA1 GLU 15 HG2 0.02 0.18 0.02 -0.04 2.34 2.52 1nbwA1 GLU 15 HG3 0.02 -0.10 -0.52 -0.04 2.34 1.70 1nbwA1 VAL 16 H 0.02 0.63 0.40 -0.55 8.24 8.75 1nbwA1 VAL 16 HA 0.03 0.40 1.11 -0.75 4.13 4.91 1nbwA1 VAL 16 HB 0.03 -0.00 -0.02 -0.04 2.12 2.08 1nbwA1 VAL 16 HG13 0.04 0.02 -0.24 -0.04 0.97 0.75 1nbwA1 VAL 16 HG23 0.03 -0.03 -0.43 -0.04 0.95 0.48 1nbwA1 ALA 17 H 0.03 0.53 0.28 -0.55 8.40 8.69 1nbwA1 ALA 17 HA 0.03 0.19 0.75 -0.75 4.34 4.55 1nbwA1 ALA 17 HB3 0.02 -0.01 -0.08 -0.04 1.41 1.30 1nbwA1 LEU 18 H 0.05 0.72 0.26 -0.55 8.37 8.85 1nbwA1 LEU 18 HA 0.04 0.33 1.14 -0.75 4.35 5.11 1nbwA1 LEU 18 HB2 0.05 -0.12 -0.09 -0.04 1.64 1.44 1nbwA1 LEU 18 HB3 0.07 0.05 0.11 -0.04 1.64 1.83 1nbwA1 LEU 18 HG 0.07 0.03 -0.20 -0.04 1.64 1.51 1nbwA1 LEU 18 HD13 0.03 0.04 -0.18 -0.04 0.93 0.78 1nbwA1 LEU 18 HD23 0.10 -0.01 -0.24 -0.04 0.89 0.70 1nbwA1 ALA 19 H 0.03 0.66 0.38 -0.55 8.40 8.92 1nbwA1 ALA 19 HA 0.10 0.17 0.64 -0.75 4.34 4.50 1nbwA1 ALA 19 HB3 0.05 -0.00 -0.17 -0.04 1.41 1.24 1nbwA1 SER 20 H 0.12 0.25 0.05 -0.55 8.46 8.33 1nbwA1 SER 20 HA -0.07 0.33 0.87 -0.75 4.49 4.87 1nbwA1 SER 20 HB2 0.04 -0.07 -0.08 -0.04 3.95 3.81 1nbwA1 SER 20 HB3 0.23 -0.03 0.18 -0.04 3.93 4.27 1nbwA1 ASP 21 H -0.07 0.18 0.06 -0.55 8.40 8.02 1nbwA1 ASP 21 HA 0.10 0.04 0.56 -0.75 4.63 4.58 1nbwA1 ASP 21 HB2 -0.03 -0.06 0.08 -0.04 2.71 2.66 1nbwA1 ASP 21 HB3 -0.06 0.07 -0.01 -0.04 2.70 2.66 1nbwA1 TYR 22 H 0.16 0.33 0.29 -0.55 8.29 8.52 1nbwA1 TYR 22 HA 0.01 0.13 0.70 -0.75 4.56 4.64 1nbwA1 TYR 22 HB2 0.02 -0.03 0.01 -0.04 3.06 3.02 1nbwA1 TYR 22 HB3 0.02 0.04 0.08 -0.04 2.98 3.08 1nbwA1 TYR 22 HD2 0.03 -0.03 -0.08 -0.04 7.15 7.03 1nbwA1 TYR 22 HE2 0.06 -0.03 -0.03 -0.04 6.85 6.82 1nbwA1 PRO 23 HA 0.04 0.08 0.52 -0.51 4.44 4.57 1nbwA1 PRO 23 HB2 0.05 0.02 -0.01 -0.04 2.28 2.29 1nbwA1 PRO 23 HB3 0.03 0.00 0.13 -0.04 2.02 2.14 1nbwA1 PRO 23 HG2 0.04 0.03 0.06 -0.04 2.03 2.11 1nbwA1 PRO 23 HG3 0.02 0.08 0.04 -0.04 2.03 2.13 1nbwA1 PRO 23 HD2 0.14 0.09 0.17 -0.04 3.68 4.04 1nbwA1 PRO 23 HD3 0.06 0.17 0.19 -0.04 3.65 4.03 1nbwA1 GLN 24 H 0.02 0.10 0.14 -0.55 8.47 8.18 1nbwA1 GLN 24 HA 0.01 -0.01 0.31 -0.75 4.36 3.92 1nbwA1 GLN 24 HB2 0.02 0.11 -0.06 -0.04 2.15 2.18 1nbwA1 GLN 24 HB3 0.01 -0.01 0.17 -0.04 2.02 2.15 1nbwA1 GLN 24 HG2 0.01 0.00 0.05 -0.04 2.40 2.43 1nbwA1 GLN 24 HG3 0.02 -0.09 -0.03 -0.04 2.39 2.25 1nbwA1 GLN 24 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.93 1nbwA1 GLN 24 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1nbwA1 ALA 25 H 0.04 0.18 -0.58 -0.55 8.40 7.49 1nbwA1 ALA 25 HA 0.02 -0.01 0.53 -0.75 4.34 4.12 1nbwA1 ALA 25 HB3 0.04 0.03 -0.12 -0.04 1.41 1.31 1nbwA1 ARG 26 H -0.00 0.15 0.07 -0.55 8.46 8.12 1nbwA1 ARG 26 HA -0.01 0.09 0.66 -0.75 4.34 4.33 1nbwA1 ARG 26 HB2 -0.07 -0.01 0.16 -0.04 1.90 1.94 1nbwA1 ARG 26 HB3 -0.08 0.00 0.00 -0.04 1.80 1.68 1nbwA1 ARG 26 HG2 -0.02 -0.08 -0.06 -0.04 1.67 1.47 1nbwA1 ARG 26 HG3 -0.04 0.01 0.00 -0.04 1.67 1.60 1nbwA1 ARG 26 HD2 -0.03 0.04 -0.03 -0.04 3.22 3.17 1nbwA1 ARG 26 HD3 -0.02 -0.02 -0.07 -0.04 3.22 3.06 1nbwA1 ALA 27 H 0.03 0.14 0.17 -0.55 8.40 8.20 1nbwA1 ALA 27 HA 0.12 0.08 0.51 -0.75 4.34 4.30 1nbwA1 ALA 27 HB3 0.14 0.01 -0.01 -0.04 1.41 1.51 1nbwA1 PHE 28 H 0.32 0.10 0.18 -0.55 8.34 8.39 1nbwA1 PHE 28 HA 0.03 0.09 0.53 -0.75 4.62 4.52 1nbwA1 PHE 28 HB2 0.05 -0.04 0.13 -0.04 3.15 3.25 1nbwA1 PHE 28 HB3 0.04 0.07 -0.07 -0.04 3.06 3.05 1nbwA1 PHE 28 HD2 0.02 0.01 0.06 -0.04 7.28 7.32 1nbwA1 PHE 28 HE2 0.01 -0.00 0.02 -0.04 7.38 7.36 1nbwA1 PHE 28 HZ 0.01 -0.02 0.01 -0.04 7.32 7.28 1nbwA1 VAL 29 H 0.12 0.14 0.17 -0.55 8.24 8.12 1nbwA1 VAL 29 HA 0.10 0.35 1.07 -0.75 4.13 4.90 1nbwA1 VAL 29 HB 0.04 -0.03 0.05 -0.04 2.12 2.14 1nbwA1 VAL 29 HG13 0.04 -0.02 -0.27 -0.04 0.97 0.67 1nbwA1 VAL 29 HG23 0.01 0.01 -0.17 -0.04 0.95 0.77 1nbwA1 ALA 30 H 0.09 0.79 0.36 -0.55 8.40 9.09 1nbwA1 ALA 30 HA 0.08 0.15 0.88 -0.75 4.34 4.68 1nbwA1 ALA 30 HB3 0.08 0.03 0.01 -0.04 1.41 1.49 1nbwA1 SER 31 H 0.05 0.22 0.17 -0.55 8.46 8.36 1nbwA1 SER 31 HA 0.04 0.30 1.19 -0.75 4.49 5.26 1nbwA1 SER 31 HB2 0.03 -0.03 0.11 -0.04 3.95 4.01 1nbwA1 SER 31 HB3 0.03 -0.05 -0.06 -0.04 3.93 3.82 1nbwA1 GLY 32 H 0.03 0.41 0.39 -0.55 8.43 8.71 1nbwA1 GLY 32 HA2 0.03 0.21 0.84 -0.51 4.01 4.58 1nbwA1 GLY 32 HA3 0.03 0.21 0.32 -0.51 4.01 4.06 1nbwA1 ILE 33 H 0.02 0.29 0.15 -0.55 8.25 8.17 1nbwA1 ILE 33 HA 0.02 0.22 0.82 -0.75 4.18 4.48 1nbwA1 ILE 33 HB 0.02 0.01 -0.10 -0.04 1.89 1.78 1nbwA1 ILE 33 HG12 0.02 0.04 -0.37 -0.04 1.49 1.13 1nbwA1 ILE 33 HG13 0.02 -0.05 0.00 -0.04 1.21 1.14 1nbwA1 ILE 33 HG23 0.02 0.01 -0.03 -0.04 0.93 0.89 1nbwA1 ILE 33 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.73 1nbwA1 VAL 34 H 0.02 0.50 0.33 -0.55 8.24 8.54 1nbwA1 VAL 34 HA 0.02 0.22 0.84 -0.75 4.13 4.46 1nbwA1 VAL 34 HB 0.02 -0.02 0.13 -0.04 2.12 2.21 1nbwA1 VAL 34 HG13 0.02 -0.00 -0.26 -0.04 0.97 0.69 1nbwA1 VAL 34 HG23 0.02 0.01 -0.17 -0.04 0.95 0.76 1nbwA1 ALA 35 H 0.02 0.17 0.15 -0.55 8.40 8.19 1nbwA1 ALA 35 HA 0.02 0.11 0.76 -0.75 4.34 4.47 1nbwA1 ALA 35 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 1nbwA1 THR 36 H 0.01 0.40 0.10 -0.55 8.28 8.25 1nbwA1 THR 36 HA 0.01 -0.09 0.25 -0.75 4.39 3.80 1nbwA1 THR 36 HB 0.01 0.06 -0.14 -0.04 4.32 4.21 1nbwA1 THR 36 HG23 0.01 0.01 -0.28 -0.04 1.22 0.91 1nbwA1 THR 37 H 0.01 -0.04 0.20 -0.55 8.28 7.91 1nbwA1 THR 37 HA 0.01 0.15 0.67 -0.75 4.39 4.46 1nbwA1 THR 37 HB 0.01 0.01 0.04 -0.04 4.32 4.34 1nbwA1 THR 37 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 1nbwA1 GLY 38 H 0.01 0.11 0.12 -0.55 8.43 8.12 1nbwA1 GLY 38 HA2 0.01 0.03 0.29 -0.51 4.01 3.82 1nbwA1 GLY 38 HA3 0.01 -0.01 0.32 -0.51 4.01 3.82 1nbwA1 MET 39 H 0.00 0.08 0.10 -0.55 8.47 8.10 1nbwA1 MET 39 HA 0.00 0.10 0.60 -0.75 4.52 4.47 1nbwA1 MET 39 HB2 0.00 -0.04 0.12 -0.04 2.15 2.19 1nbwA1 MET 39 HB3 0.00 -0.04 0.10 -0.04 2.03 2.05 1nbwA1 MET 39 HG2 -0.00 0.04 0.00 -0.04 2.63 2.63 1nbwA1 MET 39 HG3 -0.00 0.10 -0.04 -0.04 2.56 2.58 1nbwA1 MET 39 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.06 1nbwA1 LYS 40 H 0.00 0.17 0.12 -0.55 8.42 8.16 1nbwA1 LYS 40 HA 0.00 -0.03 0.28 -0.75 4.32 3.82 1nbwA1 LYS 40 HB2 -0.00 0.03 -0.11 -0.04 1.87 1.75 1nbwA1 LYS 40 HB3 0.00 0.07 0.02 -0.04 1.79 1.84 1nbwA1 LYS 40 HG2 -0.00 -0.09 0.18 -0.04 1.46 1.50 1nbwA1 LYS 40 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 1nbwA1 LYS 40 HD2 0.00 -0.02 0.14 -0.04 1.69 1.77 1nbwA1 LYS 40 HD3 0.00 0.10 0.11 -0.04 1.68 1.86 1nbwA1 LYS 40 HE2 0.01 0.08 0.12 -0.04 2.99 3.16 1nbwA1 LYS 40 HE3 0.00 -0.03 0.08 -0.04 2.99 3.01 1nbwA1 GLY 41 H -0.00 0.09 0.15 -0.55 8.43 8.13 1nbwA1 GLY 41 HA2 -0.00 -0.05 0.32 -0.51 4.01 3.77 1nbwA1 GLY 41 HA3 -0.01 0.25 0.77 -0.51 4.01 4.51 1nbwA1 THR 42 H -0.00 0.35 0.01 -0.55 8.28 8.09 1nbwA1 THR 42 HA -0.00 0.29 1.04 -0.75 4.39 4.97 1nbwA1 THR 42 HB 0.00 -0.12 0.14 -0.04 4.32 4.30 1nbwA1 THR 42 HG23 -0.00 0.06 -0.11 -0.04 1.22 1.13 1nbwA1 ARG 43 H 0.00 0.28 0.16 -0.55 8.46 8.36 1nbwA1 ARG 43 HA 0.00 0.03 0.33 -0.75 4.34 3.95 1nbwA1 ARG 43 HB2 0.00 0.06 0.02 -0.04 1.90 1.95 1nbwA1 ARG 43 HB3 0.00 0.05 0.11 -0.04 1.80 1.91 1nbwA1 ARG 43 HG2 0.00 -0.05 0.19 -0.04 1.67 1.77 1nbwA1 ARG 43 HG3 0.00 0.01 0.04 -0.04 1.67 1.69 1nbwA1 ARG 43 HD2 0.00 0.02 0.04 -0.04 3.22 3.24 1nbwA1 ARG 43 HD3 0.00 0.06 0.04 -0.04 3.22 3.27 1nbwA1 ASP 44 H 0.00 0.05 -0.64 -0.55 8.40 7.26 1nbwA1 ASP 44 HA 0.00 0.08 0.33 -0.75 4.63 4.29 1nbwA1 ASP 44 HB2 0.00 0.06 0.01 -0.04 2.71 2.75 1nbwA1 ASP 44 HB3 0.00 -0.01 -0.06 -0.04 2.70 2.59 1nbwA1 ASN 45 H 0.00 0.72 -0.21 -0.55 8.53 8.49 1nbwA1 ASN 45 HA 0.01 0.24 0.53 -0.75 4.76 4.78 1nbwA1 ASN 45 HB2 0.00 0.05 0.00 -0.04 2.88 2.89 1nbwA1 ASN 45 HB3 0.01 -0.08 0.03 -0.04 2.79 2.70 1nbwA1 ASN 45 HD21 0.00 -0.07 -0.95 -0.04 7.03 5.97 1nbwA1 ASN 45 HD22 0.00 0.26 -0.32 -0.04 7.74 7.64 1nbwA1 ILE 46 H 0.00 0.52 -0.35 -0.55 8.25 7.87 1nbwA1 ILE 46 HA 0.00 0.02 0.36 -0.75 4.18 3.80 1nbwA1 ILE 46 HB 0.00 0.17 0.08 -0.04 1.89 2.10 1nbwA1 ILE 46 HG12 0.00 -0.04 -0.03 -0.04 1.49 1.38 1nbwA1 ILE 46 HG13 0.00 -0.06 0.05 -0.04 1.21 1.16 1nbwA1 ILE 46 HG23 0.00 0.01 -0.06 -0.04 0.93 0.84 1nbwA1 ILE 46 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80 1nbwA1 ALA 47 H 0.01 0.33 -0.33 -0.55 8.40 7.86 1nbwA1 ALA 47 HA 0.01 0.09 0.38 -0.75 4.34 4.06 1nbwA1 ALA 47 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1nbwA1 GLY 48 H 0.01 0.21 -0.13 -0.55 8.43 7.98 1nbwA1 GLY 48 HA2 0.01 0.09 0.41 -0.51 4.01 4.01 1nbwA1 GLY 48 HA3 0.01 0.02 0.27 -0.51 4.01 3.80 1nbwA1 THR 49 H 0.01 0.34 -0.36 -0.55 8.28 7.72 1nbwA1 THR 49 HA 0.01 0.00 0.30 -0.75 4.39 3.95 1nbwA1 THR 49 HB 0.01 0.17 0.11 -0.04 4.32 4.56 1nbwA1 THR 49 HG23 0.01 -0.01 -0.18 -0.04 1.22 1.00 1nbwA1 LEU 50 H 0.01 0.58 -0.14 -0.55 8.37 8.28 1nbwA1 LEU 50 HA 0.01 0.04 0.36 -0.75 4.35 4.01 1nbwA1 LEU 50 HB2 0.01 0.13 0.16 -0.04 1.64 1.90 1nbwA1 LEU 50 HB3 0.01 -0.01 -0.04 -0.04 1.64 1.56 1nbwA1 LEU 50 HG 0.01 0.01 -0.02 -0.04 1.64 1.60 1nbwA1 LEU 50 HD13 0.01 0.04 -0.04 -0.04 0.93 0.89 1nbwA1 LEU 50 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 1nbwA1 ALA 51 H 0.01 0.46 -0.22 -0.55 8.40 8.10 1nbwA1 ALA 51 HA 0.02 0.05 0.40 -0.75 4.34 4.05 1nbwA1 ALA 51 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1nbwA1 ALA 52 H 0.02 0.51 -0.36 -0.55 8.40 8.03 1nbwA1 ALA 52 HA 0.02 -0.01 0.36 -0.75 4.34 3.96 1nbwA1 ALA 52 HB3 0.02 0.02 -0.11 -0.04 1.41 1.30 1nbwA1 LEU 53 H 0.02 0.53 -0.22 -0.55 8.37 8.16 1nbwA1 LEU 53 HA 0.03 0.01 0.28 -0.75 4.35 3.91 1nbwA1 LEU 53 HB2 0.02 0.13 0.14 -0.04 1.64 1.88 1nbwA1 LEU 53 HB3 0.03 0.02 -0.06 -0.04 1.64 1.58 1nbwA1 LEU 53 HG 0.02 -0.04 -0.10 -0.04 1.64 1.48 1nbwA1 LEU 53 HD13 0.01 0.00 -0.11 -0.04 0.93 0.79 1nbwA1 LEU 53 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.78 1nbwA1 GLU 54 H 0.03 0.69 -0.09 -0.55 8.60 8.68 1nbwA1 GLU 54 HA 0.04 -0.02 0.29 -0.75 4.29 3.85 1nbwA1 GLU 54 HB2 0.02 0.07 0.09 -0.04 2.09 2.22 1nbwA1 GLU 54 HB3 0.02 -0.02 -0.04 -0.04 1.99 1.91 1nbwA1 GLU 54 HG2 0.02 0.36 0.12 -0.04 2.34 2.79 1nbwA1 GLU 54 HG3 0.02 -0.08 -0.07 -0.04 2.34 2.17 1nbwA1 GLN 55 H 0.03 0.42 -0.44 -0.55 8.47 7.93 1nbwA1 GLN 55 HA 0.02 0.01 0.40 -0.75 4.36 4.04 1nbwA1 GLN 55 HB2 0.02 0.18 0.16 -0.04 2.15 2.47 1nbwA1 GLN 55 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 1nbwA1 GLN 55 HG2 0.02 0.08 0.00 -0.04 2.40 2.46 1nbwA1 GLN 55 HG3 0.02 -0.02 0.06 -0.04 2.39 2.41 1nbwA1 GLN 55 HE21 0.02 0.28 0.03 -0.04 6.97 7.26 1nbwA1 GLN 55 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1nbwA1 ALA 56 H 0.04 0.36 -0.35 -0.55 8.40 7.90 1nbwA1 ALA 56 HA 0.04 0.13 0.23 -0.75 4.34 3.99 1nbwA1 ALA 56 HB3 0.05 -0.00 -0.17 -0.04 1.41 1.24 1nbwA1 LEU 57 H 0.05 0.68 -0.04 -0.55 8.37 8.52 1nbwA1 LEU 57 HA 0.10 -0.04 0.20 -0.75 4.35 3.86 1nbwA1 LEU 57 HB2 0.06 0.03 0.07 -0.04 1.64 1.75 1nbwA1 LEU 57 HB3 0.08 0.07 -0.13 -0.04 1.64 1.62 1nbwA1 LEU 57 HG 0.07 0.05 -0.15 -0.04 1.64 1.56 1nbwA1 LEU 57 HD13 0.05 -0.06 -0.30 -0.04 0.93 0.58 1nbwA1 LEU 57 HD23 0.13 -0.02 -0.40 -0.04 0.89 0.55 1nbwA1 ALA 58 H 0.04 0.51 -0.36 -0.55 8.40 8.04 1nbwA1 ALA 58 HA 0.02 0.06 0.36 -0.75 4.34 4.03 1nbwA1 ALA 58 HB3 0.02 0.00 0.08 -0.04 1.41 1.47 1nbwA1 LYS 59 H 0.04 0.50 -0.52 -0.55 8.42 7.88 1nbwA1 LYS 59 HA 0.00 0.07 0.73 -0.75 4.32 4.36 1nbwA1 LYS 59 HB2 0.04 0.03 0.05 -0.04 1.87 1.95 1nbwA1 LYS 59 HB3 0.01 -0.09 0.16 -0.04 1.79 1.83 1nbwA1 LYS 59 HG2 0.02 -0.07 -0.03 -0.04 1.46 1.34 1nbwA1 LYS 59 HG3 0.03 0.24 0.07 -0.04 1.46 1.76 1nbwA1 LYS 59 HD2 0.04 -0.09 0.11 -0.04 1.69 1.71 1nbwA1 LYS 59 HD3 0.03 -0.08 0.07 -0.04 1.68 1.66 1nbwA1 LYS 59 HE2 0.02 -0.09 0.04 -0.04 2.99 2.92 1nbwA1 LYS 59 HE3 0.03 0.18 0.02 -0.04 2.99 3.18 1nbwA1 THR 60 H 0.03 0.62 -0.13 -0.55 8.28 8.26 1nbwA1 THR 60 HA -0.02 0.15 0.84 -0.75 4.39 4.60 1nbwA1 THR 60 HB 0.15 -0.08 0.09 -0.04 4.32 4.45 1nbwA1 THR 60 HG23 0.11 0.02 -0.19 -0.04 1.22 1.12 1nbwA1 PRO 61 HA -0.20 0.15 0.58 -0.51 4.44 4.46 1nbwA1 PRO 61 HB2 -0.89 -0.02 0.03 -0.04 2.28 1.36 1nbwA1 PRO 61 HB3 -0.37 -0.00 0.11 -0.04 2.02 1.71 1nbwA1 PRO 61 HG2 -0.30 0.01 0.05 -0.04 2.03 1.75 1nbwA1 PRO 61 HG3 -0.20 0.06 -0.02 -0.04 2.03 1.83 1nbwA1 PRO 61 HD2 -0.39 0.06 0.19 -0.04 3.68 3.50 1nbwA1 PRO 61 HD3 -0.13 0.18 0.19 -0.04 3.65 3.85 1nbwA1 TRP 62 H -0.15 0.02 -0.27 -0.55 7.97 7.02 1nbwA1 TRP 62 HA 0.01 0.09 0.42 -0.75 4.62 4.39 1nbwA1 TRP 62 HB2 0.02 0.02 -0.07 -0.04 3.23 3.16 1nbwA1 TRP 62 HB3 0.02 -0.03 0.04 -0.04 3.23 3.22 1nbwA1 TRP 62 HD1 0.04 0.02 -0.04 -0.04 7.22 7.20 1nbwA1 TRP 62 HE1 0.06 0.03 -0.02 -0.04 10.20 10.22 1nbwA1 TRP 62 HE3 0.02 -0.04 -0.01 -0.04 7.59 7.52 1nbwA1 TRP 62 HZ2 0.06 0.01 -0.02 -0.04 7.44 7.45 1nbwA1 TRP 62 HZ3 0.02 -0.01 -0.03 -0.04 7.13 7.07 1nbwA1 TRP 62 HH2 0.03 -0.01 -0.02 -0.04 7.19 7.15 1nbwA1 SER 63 H 0.36 0.10 0.12 -0.55 8.46 8.50 1nbwA1 SER 63 HA 0.12 0.32 0.85 -0.75 4.49 5.03 1nbwA1 SER 63 HB2 0.13 0.02 0.01 -0.04 3.95 4.06 1nbwA1 SER 63 HB3 0.08 -0.17 0.10 -0.04 3.93 3.90 1nbwA1 MET 64 H 0.06 0.20 0.11 -0.55 8.47 8.29 1nbwA1 MET 64 HA 0.04 0.08 0.33 -0.75 4.52 4.22 1nbwA1 MET 64 HB2 0.04 0.00 0.11 -0.04 2.15 2.25 1nbwA1 MET 64 HB3 0.03 0.00 0.08 -0.04 2.03 2.10 1nbwA1 MET 64 HG2 0.02 0.00 -0.03 -0.04 2.63 2.58 1nbwA1 MET 64 HG3 0.02 0.10 -0.13 -0.04 2.56 2.50 1nbwA1 MET 64 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.05 1nbwA1 SER 65 H 0.05 0.04 -0.20 -0.55 8.46 7.80 1nbwA1 SER 65 HA 0.01 0.26 0.49 -0.75 4.49 4.49 1nbwA1 SER 65 HB2 0.02 0.06 0.10 -0.04 3.95 4.09 1nbwA1 SER 65 HB3 0.02 0.02 0.07 -0.04 3.93 3.99 1nbwA1 ASP 66 H 0.04 0.40 -0.54 -0.55 8.40 7.75 1nbwA1 ASP 66 HA -0.08 0.14 0.63 -0.75 4.63 4.58 1nbwA1 ASP 66 HB2 0.06 0.15 0.07 -0.04 2.71 2.95 1nbwA1 ASP 66 HB3 -0.35 -0.02 0.10 -0.04 2.70 2.39 1nbwA1 VAL 67 H -0.02 0.29 -0.22 -0.55 8.24 7.74 1nbwA1 VAL 67 HA -0.08 0.01 0.47 -0.75 4.13 3.77 1nbwA1 VAL 67 HB -0.02 0.10 0.07 -0.04 2.12 2.22 1nbwA1 VAL 67 HG13 -0.02 -0.03 -0.26 -0.04 0.97 0.62 1nbwA1 VAL 67 HG23 0.01 -0.02 -0.04 -0.04 0.95 0.85 1nbwA1 SER 68 H -0.10 0.38 0.39 -0.55 8.46 8.59 1nbwA1 SER 68 HA -0.07 0.11 0.52 -0.75 4.49 4.29 1nbwA1 SER 68 HB2 -0.06 0.01 -0.01 -0.04 3.95 3.85 1nbwA1 SER 68 HB3 -0.07 -0.03 0.05 -0.04 3.93 3.84 1nbwA1 ARG 69 H -0.03 0.37 0.18 -0.55 8.46 8.43 1nbwA1 ARG 69 HA -0.08 0.26 0.82 -0.75 4.34 4.57 1nbwA1 ARG 69 HB2 0.00 -0.01 -0.26 -0.04 1.90 1.59 1nbwA1 ARG 69 HB3 0.09 -0.05 -0.10 -0.04 1.80 1.70 1nbwA1 ARG 69 HG2 -0.39 -0.06 -0.07 -0.04 1.67 1.11 1nbwA1 ARG 69 HG3 -0.12 0.03 0.03 -0.04 1.67 1.56 1nbwA1 ARG 69 HD2 0.16 -0.01 -0.08 -0.04 3.22 3.25 1nbwA1 ARG 69 HD3 -0.05 -0.04 -0.06 -0.04 3.22 3.03 1nbwA1 ILE 70 H -0.20 0.42 0.22 -0.55 8.25 8.14 1nbwA1 ILE 70 HA 0.01 0.28 1.09 -0.75 4.18 4.80 1nbwA1 ILE 70 HB -0.08 -0.01 0.15 -0.04 1.89 1.91 1nbwA1 ILE 70 HG12 -0.01 0.03 -0.12 -0.04 1.49 1.35 1nbwA1 ILE 70 HG13 -0.04 0.06 -0.46 -0.04 1.21 0.73 1nbwA1 ILE 70 HG23 -0.01 -0.04 -0.26 -0.04 0.93 0.58 1nbwA1 ILE 70 HD13 -0.02 -0.02 -0.19 -0.04 0.88 0.62 1nbwA1 TYR 71 H 0.18 0.74 0.34 -0.55 8.29 9.00 1nbwA1 TYR 71 HA -0.01 0.27 0.98 -0.75 4.56 5.05 1nbwA1 TYR 71 HB2 -0.01 -0.02 0.12 -0.04 3.06 3.11 1nbwA1 TYR 71 HB3 -0.01 -0.07 0.04 -0.04 2.98 2.90 1nbwA1 TYR 71 HD2 -0.01 -0.00 -0.15 -0.04 7.15 6.95 1nbwA1 TYR 71 HE2 -0.02 0.03 -0.11 -0.04 6.85 6.70 1nbwA1 LEU 72 H -0.01 0.72 0.29 -0.55 8.37 8.82 1nbwA1 LEU 72 HA 0.03 0.31 1.17 -0.75 4.35 5.11 1nbwA1 LEU 72 HB2 -0.01 0.03 -0.13 -0.04 1.64 1.49 1nbwA1 LEU 72 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.57 1nbwA1 LEU 72 HG 0.01 -0.06 -0.46 -0.04 1.64 1.08 1nbwA1 LEU 72 HD13 0.01 0.03 -0.11 -0.04 0.93 0.81 1nbwA1 LEU 72 HD23 -0.01 -0.02 -0.18 -0.04 0.89 0.65 1nbwA1 ASN 73 H 0.03 0.68 0.40 -0.55 8.53 9.09 1nbwA1 ASN 73 HA 0.02 0.22 0.99 -0.75 4.76 5.23 1nbwA1 ASN 73 HB2 0.03 0.06 -0.08 -0.04 2.88 2.85 1nbwA1 ASN 73 HB3 0.03 -0.06 0.13 -0.04 2.79 2.85 1nbwA1 ASN 73 HD21 0.02 -0.03 -0.23 -0.04 7.03 6.74 1nbwA1 ASN 73 HD22 0.02 -0.11 -0.22 -0.04 7.74 7.40 1nbwA1 GLU 74 H 0.01 0.28 0.06 -0.55 8.60 8.41 1nbwA1 GLU 74 HA 0.01 0.16 0.96 -0.75 4.29 4.67 1nbwA1 GLU 74 HB2 0.00 0.02 0.18 -0.04 2.09 2.25 1nbwA1 GLU 74 HB3 0.00 0.07 0.04 -0.04 1.99 2.07 1nbwA1 GLU 74 HG2 0.00 0.05 -0.13 -0.04 2.34 2.22 1nbwA1 GLU 74 HG3 0.00 -0.01 -0.17 -0.04 2.34 2.13 1nbwA1 ALA 75 H 0.01 0.39 0.02 -0.55 8.40 8.27 1nbwA1 ALA 75 HA 0.01 -0.04 0.34 -0.75 4.34 3.90 1nbwA1 ALA 75 HB3 0.02 -0.00 0.03 -0.04 1.41 1.41 1nbwA1 ALA 76 H -0.01 0.03 0.14 -0.55 8.40 8.02 1nbwA1 ALA 76 HA -0.02 0.11 0.53 -0.75 4.34 4.20 1nbwA1 ALA 76 HB3 -0.05 0.06 0.09 -0.04 1.41 1.47 1nbwA1 PRO 77 HA -0.02 -0.05 0.36 -0.51 4.44 4.22 1nbwA1 PRO 77 HB2 -0.03 -0.00 0.07 -0.04 2.28 2.27 1nbwA1 PRO 77 HB3 -0.02 0.05 0.03 -0.04 2.02 2.04 1nbwA1 PRO 77 HG2 -0.02 0.11 0.03 -0.04 2.03 2.11 1nbwA1 PRO 77 HG3 -0.02 0.03 -0.05 -0.04 2.03 1.95 1nbwA1 PRO 77 HD2 -0.03 0.07 0.23 -0.04 3.68 3.91 1nbwA1 PRO 77 HD3 -0.02 0.20 0.28 -0.04 3.65 4.07 1nbwA1 VAL 78 H -0.02 0.14 0.18 -0.55 8.24 8.00 1nbwA1 VAL 78 HA -0.04 0.24 1.02 -0.75 4.13 4.60 1nbwA1 VAL 78 HB -0.00 -0.13 0.09 -0.04 2.12 2.03 1nbwA1 VAL 78 HG13 0.00 -0.01 -0.33 -0.04 0.97 0.59 1nbwA1 VAL 78 HG23 -0.10 0.07 -0.14 -0.04 0.95 0.74 1nbwA1 ILE 79 H -0.02 0.84 0.30 -0.55 8.25 8.83 1nbwA1 ILE 79 HA -0.00 0.11 1.03 -0.75 4.18 4.56 1nbwA1 ILE 79 HB -0.01 0.04 0.10 -0.04 1.89 1.98 1nbwA1 ILE 79 HG12 -0.02 -0.00 -0.20 -0.04 1.49 1.22 1nbwA1 ILE 79 HG13 -0.01 0.05 -0.13 -0.04 1.21 1.08 1nbwA1 ILE 79 HG23 -0.00 -0.00 -0.12 -0.04 0.93 0.76 1nbwA1 ILE 79 HD13 -0.01 0.04 -0.18 -0.04 0.88 0.70 1nbwA1 GLY 80 H 0.00 0.17 0.25 -0.55 8.43 8.31 1nbwA1 GLY 80 HA2 0.00 0.36 1.10 -0.51 4.01 4.96 1nbwA1 GLY 80 HA3 0.01 0.06 0.44 -0.51 4.01 4.00 1nbwA1 ASP 81 H -0.00 0.50 0.42 -0.55 8.40 8.78 1nbwA1 ASP 81 HA -0.00 0.08 0.58 -0.75 4.63 4.53 1nbwA1 ASP 81 HB2 0.00 0.04 -0.29 -0.04 2.71 2.42 1nbwA1 ASP 81 HB3 0.00 -0.01 -0.08 -0.04 2.70 2.58 1nbwA1 VAL 82 H -0.00 0.24 0.22 -0.55 8.24 8.15 1nbwA1 VAL 82 HA -0.01 0.32 1.25 -0.75 4.13 4.94 1nbwA1 VAL 82 HB -0.03 0.07 0.05 -0.04 2.12 2.17 1nbwA1 VAL 82 HG13 -0.02 -0.03 -0.27 -0.04 0.97 0.60 1nbwA1 VAL 82 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.80 1nbwA1 ALA 83 H -0.02 0.73 0.43 -0.55 8.40 8.99 1nbwA1 ALA 83 HA -0.02 0.14 0.73 -0.75 4.34 4.44 1nbwA1 ALA 83 HB3 0.03 -0.01 -0.21 -0.04 1.41 1.17 1nbwA1 MET 84 H -0.09 0.26 0.15 -0.55 8.47 8.24 1nbwA1 MET 84 HA -0.05 0.25 0.96 -0.75 4.52 4.92 1nbwA1 MET 84 HB2 -0.07 -0.01 -0.15 -0.04 2.15 1.88 1nbwA1 MET 84 HB3 -0.13 0.01 0.06 -0.04 2.03 1.93 1nbwA1 MET 84 HG2 -0.06 0.05 -0.15 -0.04 2.63 2.43 1nbwA1 MET 84 HG3 -0.07 -0.00 -0.34 -0.04 2.56 2.10 1nbwA1 MET 84 HE3 -0.04 0.00 -0.14 -0.04 2.10 1.88 1nbwA1 GLU 85 H -0.03 0.64 0.26 -0.55 8.60 8.91 1nbwA1 GLU 85 HA 0.05 0.16 1.02 -0.75 4.29 4.76 1nbwA1 GLU 85 HB2 -0.00 0.00 0.10 -0.04 2.09 2.15 1nbwA1 GLU 85 HB3 0.03 0.13 -0.03 -0.04 1.99 2.08 1nbwA1 GLU 85 HG2 0.05 -0.08 -0.27 -0.04 2.34 2.00 1nbwA1 GLU 85 HG3 0.02 -0.00 -0.05 -0.04 2.34 2.27 1nbwA1 THR 86 H 0.03 0.17 0.17 -0.55 8.28 8.10 1nbwA1 THR 86 HA -0.02 0.11 0.73 -0.75 4.39 4.46 1nbwA1 THR 86 HB 0.02 -0.00 0.15 -0.04 4.32 4.45 1nbwA1 THR 86 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 1nbwA1 ILE 87 H -0.03 0.62 0.30 -0.55 8.25 8.59 1nbwA1 ILE 87 HA -0.01 0.30 1.10 -0.75 4.18 4.82 1nbwA1 ILE 87 HB -0.03 -0.00 0.22 -0.04 1.89 2.03 1nbwA1 ILE 87 HG12 -0.07 0.00 -0.40 -0.04 1.49 0.98 1nbwA1 ILE 87 HG13 -0.05 0.02 -0.24 -0.04 1.21 0.90 1nbwA1 ILE 87 HG23 -0.03 0.02 -0.29 -0.04 0.93 0.59 1nbwA1 ILE 87 HD13 -0.07 0.02 -0.12 -0.04 0.88 0.67 1nbwA1 THR 88 H -0.01 0.25 0.14 -0.55 8.28 8.12 1nbwA1 THR 88 HA 0.00 0.26 0.74 -0.75 4.39 4.63 1nbwA1 THR 88 HB 0.01 0.05 0.06 -0.04 4.32 4.40 1nbwA1 THR 88 HG23 -0.01 -0.02 -0.20 -0.04 1.22 0.95 1nbwA1 GLU 89 H 0.01 0.50 0.32 -0.55 8.60 8.89 1nbwA1 GLU 89 HA 0.02 0.13 0.71 -0.75 4.29 4.40 1nbwA1 GLU 89 HB2 0.02 0.01 0.04 -0.04 2.09 2.11 1nbwA1 GLU 89 HB3 0.01 0.04 -0.18 -0.04 1.99 1.82 1nbwA1 GLU 89 HG2 0.01 0.13 -0.06 -0.04 2.34 2.39 1nbwA1 GLU 89 HG3 0.01 -0.02 -0.25 -0.04 2.34 2.04 1nbwA1 THR 90 H 0.02 0.25 0.17 -0.55 8.28 8.17 1nbwA1 THR 90 HA 0.02 0.34 1.08 -0.75 4.39 5.07 1nbwA1 THR 90 HB 0.02 -0.03 0.04 -0.04 4.32 4.31 1nbwA1 THR 90 HG23 0.02 0.00 -0.20 -0.04 1.22 1.00 1nbwA1 ILE 91 H 0.02 0.67 0.33 -0.55 8.25 8.71 1nbwA1 ILE 91 HA 0.02 0.27 1.10 -0.75 4.18 4.81 1nbwA1 ILE 91 HB 0.01 -0.01 0.04 -0.04 1.89 1.88 1nbwA1 ILE 91 HG12 0.01 0.01 -0.08 -0.04 1.49 1.40 1nbwA1 ILE 91 HG13 0.01 -0.08 -0.47 -0.04 1.21 0.62 1nbwA1 ILE 91 HG23 0.01 -0.01 -0.26 -0.04 0.93 0.64 1nbwA1 ILE 91 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.75 1nbwA1 ILE 92 H 0.01 0.73 0.27 -0.55 8.25 8.71 1nbwA1 ILE 92 HA 0.02 0.23 0.98 -0.75 4.18 4.66 1nbwA1 ILE 92 HB 0.02 -0.06 -0.09 -0.04 1.89 1.72 1nbwA1 ILE 92 HG12 0.02 0.05 -0.14 -0.04 1.49 1.39 1nbwA1 ILE 92 HG13 0.02 -0.02 -0.29 -0.04 1.21 0.88 1nbwA1 ILE 92 HG23 0.02 -0.01 -0.22 -0.04 0.93 0.68 1nbwA1 ILE 92 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.71 1nbwA1 THR 93 H 0.02 0.79 0.32 -0.55 8.28 8.85 1nbwA1 THR 93 HA 0.01 0.16 0.94 -0.75 4.39 4.74 1nbwA1 THR 93 HB 0.01 -0.02 0.01 -0.04 4.32 4.28 1nbwA1 THR 93 HG23 0.01 0.03 -0.14 -0.04 1.22 1.08 1nbwA1 GLU 94 H 0.01 0.18 0.17 -0.55 8.60 8.41 1nbwA1 GLU 94 HA 0.01 0.07 0.35 -0.75 4.29 3.97 1nbwA1 GLU 94 HB2 0.01 0.09 -0.18 -0.04 2.09 1.97 1nbwA1 GLU 94 HB3 0.01 0.06 0.21 -0.04 1.99 2.23 1nbwA1 GLU 94 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 1nbwA1 GLU 94 HG3 0.01 -0.01 -0.05 -0.04 2.34 2.25 1nbwA1 SER 95 H 0.01 0.10 -0.25 -0.55 8.46 7.78 1nbwA1 SER 95 HA 0.02 0.05 0.22 -0.75 4.49 4.02 1nbwA1 SER 95 HB2 0.01 0.14 -0.07 -0.04 3.95 3.99 1nbwA1 SER 95 HB3 0.02 -0.02 0.11 -0.04 3.93 4.00 1nbwA1 THR 96 H 0.03 0.17 -0.44 -0.55 8.28 7.49 1nbwA1 THR 96 HA 0.04 0.18 0.39 -0.75 4.39 4.24 1nbwA1 THR 96 HB 0.03 0.01 0.05 -0.04 4.32 4.37 1nbwA1 THR 96 HG23 0.04 -0.04 -0.30 -0.04 1.22 0.87 1nbwA1 MET 97 H 0.04 0.12 -0.31 -0.55 8.47 7.77 1nbwA1 MET 97 HA 0.06 0.19 0.55 -0.75 4.52 4.57 1nbwA1 MET 97 HB2 0.05 0.07 0.12 -0.04 2.15 2.35 1nbwA1 MET 97 HB3 0.05 0.09 -0.18 -0.04 2.03 1.96 1nbwA1 MET 97 HG2 0.04 -0.06 -0.22 -0.04 2.63 2.34 1nbwA1 MET 97 HG3 0.04 -0.10 -0.36 -0.04 2.56 2.10 1nbwA1 MET 97 HE3 0.04 -0.01 -0.24 -0.04 2.10 1.85 1nbwA1 ILE 98 H 0.06 0.68 0.25 -0.55 8.25 8.69 1nbwA1 ILE 98 HA 0.06 -0.01 0.78 -0.75 4.18 4.25 1nbwA1 ILE 98 HB 0.09 0.01 0.13 -0.04 1.89 2.07 1nbwA1 ILE 98 HG12 0.02 -0.01 -0.13 -0.04 1.49 1.33 1nbwA1 ILE 98 HG13 0.05 0.03 -0.51 -0.04 1.21 0.73 1nbwA1 ILE 98 HG23 0.13 -0.03 -0.12 -0.04 0.93 0.86 1nbwA1 ILE 98 HD13 0.03 0.01 -0.13 -0.04 0.88 0.74 1nbwA1 GLY 99 H 0.10 0.08 0.04 -0.55 8.43 8.11 1nbwA1 GLY 99 HA2 0.07 0.26 0.99 -0.51 4.01 4.82 1nbwA1 GLY 99 HA3 0.05 0.14 0.34 -0.51 4.01 4.03 1nbwA1 HIS 100 H 0.49 0.06 -0.03 -0.55 8.41 8.39 1nbwA1 HIS 100 HA 0.01 0.11 0.40 -0.75 4.63 4.39 1nbwA1 HIS 100 HB2 0.01 0.12 0.06 -0.04 3.26 3.40 1nbwA1 HIS 100 HB3 0.01 -0.18 0.00 -0.04 3.20 2.99 1nbwA1 HIS 100 HD2 0.00 -0.00 -0.04 -0.04 6.97 6.89 1nbwA1 HIS 100 HE1 0.01 -0.04 -0.14 -0.04 7.75 7.54 1nbwA1 ASN 101 H -0.16 -0.04 -0.48 -0.55 8.53 7.30 1nbwA1 ASN 101 HA -0.18 -0.03 0.32 -0.75 4.76 4.11 1nbwA1 ASN 101 HB2 -0.05 0.10 -0.03 -0.04 2.88 2.85 1nbwA1 ASN 101 HB3 -0.06 0.13 -0.01 -0.04 2.79 2.81 1nbwA1 ASN 101 HD21 -0.03 0.04 0.08 -0.04 7.03 7.08 1nbwA1 ASN 101 HD22 -0.03 0.05 0.06 -0.04 7.74 7.78 1nbwA1 PRO 102 HA -0.11 0.09 0.37 -0.51 4.44 4.28 1nbwA1 PRO 102 HB2 -0.05 -0.13 -0.16 -0.04 2.28 1.90 1nbwA1 PRO 102 HB3 -0.11 0.12 -0.09 -0.04 2.02 1.90 1nbwA1 PRO 102 HG2 -0.13 0.04 -0.05 -0.04 2.03 1.86 1nbwA1 PRO 102 HG3 -0.13 0.00 -0.00 -0.04 2.03 1.86 1nbwA1 PRO 102 HD2 -0.34 0.04 0.08 -0.04 3.68 3.41 1nbwA1 PRO 102 HD3 -1.50 0.07 -0.08 -0.04 3.65 2.11 1nbwA1 GLN 103 H -0.03 0.06 0.15 -0.55 8.47 8.10 1nbwA1 GLN 103 HA -0.03 0.20 0.48 -0.75 4.36 4.25 1nbwA1 GLN 103 HB2 -0.01 -0.09 0.11 -0.04 2.15 2.12 1nbwA1 GLN 103 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 1nbwA1 GLN 103 HG2 -0.02 0.09 0.07 -0.04 2.40 2.50 1nbwA1 GLN 103 HG3 -0.01 -0.02 0.11 -0.04 2.39 2.43 1nbwA1 GLN 103 HE21 0.00 0.00 0.03 -0.04 6.97 6.97 1nbwA1 GLN 103 HE22 0.00 -0.00 0.05 -0.04 7.69 7.69 1nbwA1 THR 104 H -0.02 -0.04 -0.16 -0.55 8.28 7.51 1nbwA1 THR 104 HA -0.02 0.38 1.00 -0.75 4.39 5.00 1nbwA1 THR 104 HB -0.02 -0.01 0.11 -0.04 4.32 4.35 1nbwA1 THR 104 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 1nbwA1 PRO 105 HA -0.01 -0.12 0.56 -0.51 4.44 4.35 1nbwA1 PRO 105 HB2 -0.01 0.14 -0.01 -0.04 2.28 2.36 1nbwA1 PRO 105 HB3 -0.03 -0.09 0.06 -0.04 2.02 1.91 1nbwA1 PRO 105 HG2 -0.02 0.11 -0.11 -0.04 2.03 1.97 1nbwA1 PRO 105 HG3 -0.03 0.07 -0.09 -0.04 2.03 1.94 1nbwA1 PRO 105 HD2 -0.02 0.20 -0.06 -0.04 3.68 3.75 1nbwA1 PRO 105 HD3 -0.04 0.31 -0.35 -0.04 3.65 3.53 1nbwA1 GLY 106 H -0.00 0.42 0.27 -0.55 8.43 8.58 1nbwA1 GLY 106 HA2 -0.01 0.14 0.69 -0.51 4.01 4.31 1nbwA1 GLY 106 HA3 -0.01 0.04 0.05 -0.51 4.01 3.58 1nbwA1 GLY 107 H -0.00 0.04 0.13 -0.55 8.43 8.05 1nbwA1 GLY 107 HA2 0.01 -0.03 0.30 -0.51 4.01 3.77 1nbwA1 GLY 107 HA3 0.01 0.30 0.41 -0.51 4.01 4.22 1nbwA1 VAL 108 H 0.01 0.33 -0.03 -0.55 8.24 8.00 1nbwA1 VAL 108 HA 0.01 0.25 0.45 -0.75 4.13 4.08 1nbwA1 VAL 108 HB 0.01 0.06 -0.30 -0.04 2.12 1.85 1nbwA1 VAL 108 HG13 0.01 -0.03 -0.24 -0.04 0.97 0.67 1nbwA1 VAL 108 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 1nbwA1 GLY 109 H 0.02 0.43 0.25 -0.55 8.43 8.58 1nbwA1 GLY 109 HA2 0.03 -0.04 0.37 -0.51 4.01 3.86 1nbwA1 GLY 109 HA3 0.02 0.28 0.95 -0.51 4.01 4.75 1nbwA1 VAL 110 H 0.04 0.24 0.28 -0.55 8.24 8.25 1nbwA1 VAL 110 HA 0.05 0.36 1.19 -0.75 4.13 4.98 1nbwA1 VAL 110 HB 0.12 -0.00 0.07 -0.04 2.12 2.27 1nbwA1 VAL 110 HG13 0.24 0.01 -0.05 -0.04 0.97 1.13 1nbwA1 VAL 110 HG23 0.09 -0.05 -0.13 -0.04 0.95 0.83 1nbwA1 GLY 111 H -0.02 0.49 0.35 -0.55 8.43 8.70 1nbwA1 GLY 111 HA2 -0.09 0.13 0.85 -0.51 4.01 4.39 1nbwA1 GLY 111 HA3 -0.04 0.14 0.24 -0.51 4.01 3.85 1nbwA1 VAL 112 H -0.21 0.25 0.20 -0.55 8.24 7.93 1nbwA1 VAL 112 HA -0.19 0.26 1.13 -0.75 4.13 4.58 1nbwA1 VAL 112 HB -0.30 0.02 0.12 -0.04 2.12 1.93 1nbwA1 VAL 112 HG13 -0.10 0.03 -0.00 -0.04 0.97 0.86 1nbwA1 VAL 112 HG23 -1.33 -0.03 -0.06 -0.04 0.95 -0.51 1nbwA1 GLY 113 H -0.07 0.67 0.36 -0.55 8.43 8.83 1nbwA1 GLY 113 HA2 -0.22 0.17 0.38 -0.51 4.01 3.84 1nbwA1 GLY 113 HA3 -0.18 -0.03 0.12 -0.51 4.01 3.41 1nbwA1 THR 114 H -0.45 0.59 0.23 -0.55 8.28 8.09 1nbwA1 THR 114 HA -0.13 0.28 0.85 -0.75 4.39 4.63 1nbwA1 THR 114 HB -0.87 0.02 0.06 -0.04 4.32 3.49 1nbwA1 THR 114 HG23 0.01 0.03 -0.28 -0.04 1.22 0.95 1nbwA1 THR 115 H 0.02 0.61 0.24 -0.55 8.28 8.60 1nbwA1 THR 115 HA 0.13 0.25 0.55 -0.75 4.39 4.58 1nbwA1 THR 115 HB 0.08 -0.03 0.02 -0.04 4.32 4.34 1nbwA1 THR 115 HG23 0.04 0.06 -0.05 -0.04 1.22 1.23 1nbwA1 ILE 116 H 0.17 0.58 0.35 -0.55 8.25 8.80 1nbwA1 ILE 116 HA 0.13 0.04 0.70 -0.75 4.18 4.30 1nbwA1 ILE 116 HB 0.40 0.16 -0.24 -0.04 1.89 2.17 1nbwA1 ILE 116 HG12 -0.12 0.02 -0.23 -0.04 1.49 1.12 1nbwA1 ILE 116 HG13 -0.04 -0.05 0.05 -0.04 1.21 1.12 1nbwA1 ILE 116 HG23 0.05 -0.01 -0.26 -0.04 0.93 0.68 1nbwA1 ILE 116 HD13 -0.68 0.04 -0.20 -0.04 0.88 -0.00 1nbwA1 ALA 117 H 0.02 0.18 0.12 -0.55 8.40 8.18 1nbwA1 ALA 117 HA 0.04 0.17 0.69 -0.75 4.34 4.49 1nbwA1 ALA 117 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 1nbwA1 LEU 118 H 0.05 0.58 0.31 -0.55 8.37 8.77 1nbwA1 LEU 118 HA 0.07 0.09 0.32 -0.75 4.35 4.08 1nbwA1 LEU 118 HB2 0.08 0.07 0.02 -0.04 1.64 1.77 1nbwA1 LEU 118 HB3 0.10 -0.09 0.16 -0.04 1.64 1.77 1nbwA1 LEU 118 HG 0.46 0.02 -0.27 -0.04 1.64 1.80 1nbwA1 LEU 118 HD13 0.19 0.02 -0.02 -0.04 0.93 1.08 1nbwA1 LEU 118 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.68 1nbwA1 GLY 119 H 0.07 0.04 -0.39 -0.55 8.43 7.60 1nbwA1 GLY 119 HA2 0.06 0.08 0.34 -0.51 4.01 3.99 1nbwA1 GLY 119 HA3 0.05 0.01 0.25 -0.51 4.01 3.81 1nbwA1 ARG 120 H -0.05 0.84 -0.25 -0.55 8.46 8.45 1nbwA1 ARG 120 HA -0.12 0.22 0.89 -0.75 4.34 4.58 1nbwA1 ARG 120 HB2 -0.09 0.01 0.03 -0.04 1.90 1.80 1nbwA1 ARG 120 HB3 -0.11 0.03 0.06 -0.04 1.80 1.74 1nbwA1 ARG 120 HG2 -0.06 0.08 -0.10 -0.04 1.67 1.55 1nbwA1 ARG 120 HG3 -0.03 -0.11 -0.14 -0.04 1.67 1.34 1nbwA1 ARG 120 HD2 -0.02 -0.05 -0.00 -0.04 3.22 3.10 1nbwA1 ARG 120 HD3 -0.04 0.05 -0.01 -0.04 3.22 3.18 1nbwA1 LEU 121 H -0.12 0.31 -0.12 -0.55 8.37 7.89 1nbwA1 LEU 121 HA -0.37 0.08 0.30 -0.75 4.35 3.61 1nbwA1 LEU 121 HB2 -0.10 -0.00 0.07 -0.04 1.64 1.57 1nbwA1 LEU 121 HB3 -0.13 0.02 0.04 -0.04 1.64 1.53 1nbwA1 LEU 121 HG -0.22 0.03 -0.10 -0.04 1.64 1.30 1nbwA1 LEU 121 HD13 -0.27 -0.00 -0.10 -0.04 0.93 0.51 1nbwA1 LEU 121 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 1nbwA1 ALA 122 H -0.24 0.12 -0.32 -0.55 8.40 7.40 1nbwA1 ALA 122 HA -0.23 0.13 0.37 -0.75 4.34 3.85 1nbwA1 ALA 122 HB3 -0.35 0.00 0.01 -0.04 1.41 1.03 1nbwA1 THR 123 H -0.19 0.43 -0.72 -0.55 8.28 7.26 1nbwA1 THR 123 HA -0.10 0.19 0.89 -0.75 4.39 4.62 1nbwA1 THR 123 HB -0.08 -0.05 0.11 -0.04 4.32 4.27 1nbwA1 THR 123 HG23 -0.12 -0.03 -0.12 -0.04 1.22 0.91 1nbwA1 LEU 124 H -0.18 0.32 -0.16 -0.55 8.37 7.81 1nbwA1 LEU 124 HA -0.09 0.05 0.43 -0.75 4.35 3.98 1nbwA1 LEU 124 HB2 -0.19 0.05 0.05 -0.04 1.64 1.50 1nbwA1 LEU 124 HB3 -0.00 0.02 -0.12 -0.04 1.64 1.50 1nbwA1 LEU 124 HG -0.53 0.03 0.06 -0.04 1.64 1.15 1nbwA1 LEU 124 HD13 -1.14 0.01 -0.06 -0.04 0.93 -0.31 1nbwA1 LEU 124 HD23 -0.66 -0.02 -0.05 -0.04 0.89 0.12 1nbwA1 PRO 125 HA 0.00 0.13 0.64 -0.51 4.44 4.70 1nbwA1 PRO 125 HB2 -0.02 -0.11 0.05 -0.04 2.28 2.17 1nbwA1 PRO 125 HB3 -0.01 0.08 0.11 -0.04 2.02 2.17 1nbwA1 PRO 125 HG2 0.06 -0.05 0.08 -0.04 2.03 2.07 1nbwA1 PRO 125 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 1nbwA1 PRO 125 HD2 0.02 0.07 0.22 -0.04 3.68 3.95 1nbwA1 PRO 125 HD3 -0.00 0.30 0.17 -0.04 3.65 4.08 1nbwA1 ALA 126 H -0.20 0.18 0.15 -0.55 8.40 7.97 1nbwA1 ALA 126 HA -1.73 0.14 0.34 -0.75 4.34 2.34 1nbwA1 ALA 126 HB3 -0.32 0.02 0.10 -0.04 1.41 1.18 1nbwA1 ALA 127 H -0.11 0.05 -0.37 -0.55 8.40 7.42 1nbwA1 ALA 127 HA -0.04 0.09 0.40 -0.75 4.34 4.04 1nbwA1 ALA 127 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1nbwA1 GLN 128 H 0.08 0.71 -0.37 -0.55 8.47 8.35 1nbwA1 GLN 128 HA 0.20 0.17 0.93 -0.75 4.36 4.90 1nbwA1 GLN 128 HB2 0.24 0.11 0.04 -0.04 2.15 2.50 1nbwA1 GLN 128 HB3 0.56 -0.01 0.12 -0.04 2.02 2.64 1nbwA1 GLN 128 HG2 0.18 0.04 -0.04 -0.04 2.40 2.54 1nbwA1 GLN 128 HG3 0.12 -0.10 -0.20 -0.04 2.39 2.17 1nbwA1 GLN 128 HE21 0.27 -0.01 -0.01 -0.04 6.97 7.18 1nbwA1 GLN 128 HE22 0.30 0.02 -0.00 -0.04 7.69 7.97 1nbwA1 TYR 129 H 0.25 0.39 -0.16 -0.55 8.29 8.22 1nbwA1 TYR 129 HA 0.16 0.03 0.39 -0.75 4.56 4.39 1nbwA1 TYR 129 HB2 0.07 0.05 0.15 -0.04 3.06 3.29 1nbwA1 TYR 129 HB3 0.07 0.26 -0.24 -0.04 2.98 3.03 1nbwA1 TYR 129 HD2 0.02 0.04 -0.18 -0.04 7.15 6.99 1nbwA1 TYR 129 HE2 -0.03 0.18 -0.26 -0.04 6.85 6.70 1nbwA1 ALA 130 H 0.21 0.11 -0.06 -0.55 8.40 8.12 1nbwA1 ALA 130 HA 0.14 0.13 0.44 -0.75 4.34 4.29 1nbwA1 ALA 130 HB3 0.08 0.01 0.06 -0.04 1.41 1.52 1nbwA1 GLU 131 H 0.15 0.05 -0.41 -0.55 8.60 7.85 1nbwA1 GLU 131 HA -0.06 -0.02 0.31 -0.75 4.29 3.76 1nbwA1 GLU 131 HB2 0.06 -0.07 0.07 -0.04 2.09 2.12 1nbwA1 GLU 131 HB3 -0.21 0.10 -0.01 -0.04 1.99 1.82 1nbwA1 GLU 131 HG2 -0.42 0.06 -0.10 -0.04 2.34 1.84 1nbwA1 GLU 131 HG3 -0.14 -0.05 0.06 -0.04 2.34 2.17 1nbwA1 GLY 132 H -0.13 0.12 -0.26 -0.55 8.43 7.62 1nbwA1 GLY 132 HA2 -0.08 0.11 0.51 -0.51 4.01 4.04 1nbwA1 GLY 132 HA3 -0.22 0.22 1.09 -0.51 4.01 4.59 1nbwA1 TRP 133 H 0.12 0.62 0.45 -0.55 7.97 8.60 1nbwA1 TRP 133 HA -0.00 0.23 1.18 -0.75 4.62 5.28 1nbwA1 TRP 133 HB2 -0.00 -0.03 -0.04 -0.04 3.23 3.12 1nbwA1 TRP 133 HB3 0.00 -0.05 -0.12 -0.04 3.23 3.02 1nbwA1 TRP 133 HD1 -0.00 0.05 -0.15 -0.04 7.22 7.08 1nbwA1 TRP 133 HE1 0.04 0.49 0.05 -0.04 10.20 10.74 1nbwA1 TRP 133 HE3 0.00 0.08 -0.15 -0.04 7.59 7.48 1nbwA1 TRP 133 HZ2 0.03 0.00 -0.01 -0.04 7.44 7.42 1nbwA1 TRP 133 HZ3 0.00 -0.02 -0.15 -0.04 7.13 6.92 1nbwA1 TRP 133 HH2 0.01 -0.04 -0.05 -0.04 7.19 7.07 1nbwA1 ILE 134 H 0.19 0.61 -0.04 -0.55 8.25 8.46 1nbwA1 ILE 134 HA 0.10 0.20 0.70 -0.75 4.18 4.41 1nbwA1 ILE 134 HB 0.07 -0.03 -0.21 -0.04 1.89 1.68 1nbwA1 ILE 134 HG12 0.02 0.03 -0.42 -0.04 1.49 1.07 1nbwA1 ILE 134 HG13 -0.00 -0.08 -0.57 -0.04 1.21 0.52 1nbwA1 ILE 134 HG23 0.06 -0.02 -0.39 -0.04 0.93 0.54 1nbwA1 ILE 134 HD13 0.01 0.05 -0.39 -0.04 0.88 0.51 1nbwA1 VAL 135 H 0.11 0.56 0.19 -0.55 8.24 8.55 1nbwA1 VAL 135 HA 0.11 0.25 0.70 -0.75 4.13 4.43 1nbwA1 VAL 135 HB 0.07 -0.00 0.13 -0.04 2.12 2.28 1nbwA1 VAL 135 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.77 1nbwA1 VAL 135 HG23 0.09 0.03 -0.10 -0.04 0.95 0.93 1nbwA1 LEU 136 H 0.07 0.67 0.39 -0.55 8.37 8.95 1nbwA1 LEU 136 HA 0.05 0.21 0.84 -0.75 4.35 4.69 1nbwA1 LEU 136 HB2 0.05 -0.16 0.10 -0.04 1.64 1.58 1nbwA1 LEU 136 HB3 0.04 0.05 -0.04 -0.04 1.64 1.64 1nbwA1 LEU 136 HG 0.07 -0.00 -0.05 -0.04 1.64 1.62 1nbwA1 LEU 136 HD13 0.04 0.03 -0.25 -0.04 0.93 0.72 1nbwA1 LEU 136 HD23 0.05 0.01 -0.20 -0.04 0.89 0.70 1nbwA1 ILE 137 H 0.03 0.87 0.36 -0.55 8.25 8.96 1nbwA1 ILE 137 HA 0.03 0.03 1.15 -0.75 4.18 4.64 1nbwA1 ILE 137 HB 0.02 -0.05 0.13 -0.04 1.89 1.96 1nbwA1 ILE 137 HG12 0.03 -0.04 -0.21 -0.04 1.49 1.24 1nbwA1 ILE 137 HG13 0.04 0.09 -0.32 -0.04 1.21 0.99 1nbwA1 ILE 137 HG23 -0.01 0.05 -0.07 -0.04 0.93 0.86 1nbwA1 ILE 137 HD13 0.03 0.00 -0.13 -0.04 0.88 0.74 1nbwA1 ASP 138 H 0.02 0.10 0.19 -0.55 8.40 8.16 1nbwA1 ASP 138 HA 0.01 0.13 0.46 -0.75 4.63 4.48 1nbwA1 ASP 138 HB2 0.02 0.06 0.17 -0.04 2.71 2.91 1nbwA1 ASP 138 HB3 0.01 -0.24 0.13 -0.04 2.70 2.55 1nbwA1 ASP 139 H 0.00 0.21 0.14 -0.55 8.40 8.20 1nbwA1 ASP 139 HA 0.00 0.22 0.83 -0.75 4.63 4.93 1nbwA1 ASP 139 HB2 0.01 0.05 0.17 -0.04 2.71 2.89 1nbwA1 ASP 139 HB3 0.01 -0.03 0.02 -0.04 2.70 2.65 1nbwA1 ALA 140 H -0.00 -0.02 -0.21 -0.55 8.40 7.62 1nbwA1 ALA 140 HA -0.00 0.24 0.75 -0.75 4.34 4.58 1nbwA1 ALA 140 HB3 0.01 0.01 0.04 -0.04 1.41 1.42 1nbwA1 VAL 141 H -0.05 0.04 -0.18 -0.55 8.24 7.51 1nbwA1 VAL 141 HA -0.12 0.22 0.89 -0.75 4.13 4.36 1nbwA1 VAL 141 HB -0.19 -0.03 -0.02 -0.04 2.12 1.84 1nbwA1 VAL 141 HG13 -0.68 0.07 -0.21 -0.04 0.97 0.11 1nbwA1 VAL 141 HG23 -0.08 -0.00 -0.13 -0.04 0.95 0.70 1nbwA1 ASP 142 H -0.14 0.19 0.11 -0.55 8.40 8.00 1nbwA1 ASP 142 HA -0.07 0.10 0.40 -0.75 4.63 4.30 1nbwA1 ASP 142 HB2 -0.10 0.14 0.14 -0.04 2.71 2.85 1nbwA1 ASP 142 HB3 -0.17 -0.10 0.14 -0.04 2.70 2.53 1nbwA1 PHE 143 H 0.06 0.20 0.18 -0.55 8.34 8.23 1nbwA1 PHE 143 HA -0.11 0.09 0.33 -0.75 4.62 4.18 1nbwA1 PHE 143 HB2 -0.04 0.03 0.05 -0.04 3.15 3.15 1nbwA1 PHE 143 HB3 -0.04 0.03 0.12 -0.04 3.06 3.13 1nbwA1 PHE 143 HD2 -0.03 -0.00 -0.21 -0.04 7.28 7.00 1nbwA1 PHE 143 HE2 -0.01 0.09 -0.09 -0.04 7.38 7.33 1nbwA1 PHE 143 HZ -0.01 0.06 -0.05 -0.04 7.32 7.28 1nbwA1 LEU 144 H -0.68 0.07 -0.30 -0.55 8.37 6.92 1nbwA1 LEU 144 HA -0.19 0.18 0.48 -0.75 4.35 4.07 1nbwA1 LEU 144 HB2 -0.35 -0.05 0.03 -0.04 1.64 1.22 1nbwA1 LEU 144 HB3 -0.18 0.08 -0.01 -0.04 1.64 1.49 1nbwA1 LEU 144 HG -1.22 -0.08 -0.02 -0.04 1.64 0.28 1nbwA1 LEU 144 HD13 -0.21 0.02 -0.01 -0.04 0.93 0.68 1nbwA1 LEU 144 HD23 -0.09 0.03 -0.02 -0.04 0.89 0.77 1nbwA1 ASP 145 H -0.23 0.18 -0.29 -0.55 8.40 7.51 1nbwA1 ASP 145 HA 0.08 0.11 0.47 -0.75 4.63 4.55 1nbwA1 ASP 145 HB2 -0.47 0.12 0.10 -0.04 2.71 2.41 1nbwA1 ASP 145 HB3 -0.97 0.02 -0.03 -0.04 2.70 1.67 1nbwA1 ALA 146 H -0.31 0.37 -0.23 -0.55 8.40 7.69 1nbwA1 ALA 146 HA -0.43 0.01 0.32 -0.75 4.34 3.49 1nbwA1 ALA 146 HB3 -0.09 0.04 -0.02 -0.04 1.41 1.29 1nbwA1 VAL 147 H 0.01 0.45 -0.28 -0.55 8.24 7.87 1nbwA1 VAL 147 HA 0.09 0.04 0.33 -0.75 4.13 3.83 1nbwA1 VAL 147 HB 0.08 0.06 0.16 -0.04 2.12 2.37 1nbwA1 VAL 147 HG13 0.09 0.01 -0.20 -0.04 0.97 0.82 1nbwA1 VAL 147 HG23 0.17 0.06 0.04 -0.04 0.95 1.18 1nbwA1 TRP 148 H 0.20 0.42 -0.27 -0.55 7.97 7.76 1nbwA1 TRP 148 HA 0.06 0.04 0.37 -0.75 4.62 4.34 1nbwA1 TRP 148 HB2 0.00 0.05 0.16 -0.04 3.23 3.39 1nbwA1 TRP 148 HB3 -0.03 0.14 0.26 -0.04 3.23 3.56 1nbwA1 TRP 148 HD1 0.14 -0.08 -0.11 -0.04 7.22 7.13 1nbwA1 TRP 148 HE1 0.08 0.01 -0.05 -0.04 10.20 10.20 1nbwA1 TRP 148 HE3 0.06 -0.05 0.00 -0.04 7.59 7.56 1nbwA1 TRP 148 HZ2 0.06 0.01 -0.02 -0.04 7.44 7.45 1nbwA1 TRP 148 HZ3 0.10 -0.03 -0.01 -0.04 7.13 7.14 1nbwA1 TRP 148 HH2 0.08 -0.00 -0.01 -0.04 7.19 7.21 1nbwA1 TRP 149 H 0.13 0.71 -0.03 -0.55 7.97 8.23 1nbwA1 TRP 149 HA -0.20 -0.00 0.38 -0.75 4.62 4.04 1nbwA1 TRP 149 HB2 -0.09 0.04 0.08 -0.04 3.23 3.22 1nbwA1 TRP 149 HB3 -0.16 -0.03 -0.00 -0.04 3.23 3.00 1nbwA1 TRP 149 HD1 -1.08 -0.10 -0.06 -0.04 7.22 5.94 1nbwA1 TRP 149 HE1 -0.95 -0.03 -0.01 -0.04 10.20 9.17 1nbwA1 TRP 149 HE3 -0.12 0.04 -0.12 -0.04 7.59 7.35 1nbwA1 TRP 149 HZ2 -0.22 -0.00 -0.04 -0.04 7.44 7.14 1nbwA1 TRP 149 HZ3 -0.09 -0.08 -0.16 -0.04 7.13 6.76 1nbwA1 TRP 149 HH2 -0.11 -0.01 -0.06 -0.04 7.19 6.97 1nbwA1 LEU 150 H 0.18 0.61 -0.22 -0.55 8.37 8.39 1nbwA1 LEU 150 HA 0.10 -0.00 0.45 -0.75 4.35 4.14 1nbwA1 LEU 150 HB2 0.10 0.14 0.15 -0.04 1.64 1.99 1nbwA1 LEU 150 HB3 0.08 -0.02 -0.00 -0.04 1.64 1.66 1nbwA1 LEU 150 HG 0.09 0.11 0.03 -0.04 1.64 1.83 1nbwA1 LEU 150 HD13 0.06 -0.03 -0.16 -0.04 0.93 0.76 1nbwA1 LEU 150 HD23 0.08 -0.02 -0.04 -0.04 0.89 0.86 1nbwA1 ASN 151 H 0.18 0.67 -0.08 -0.55 8.53 8.75 1nbwA1 ASN 151 HA 0.09 -0.02 0.47 -0.75 4.76 4.55 1nbwA1 ASN 151 HB2 0.19 0.11 0.20 -0.04 2.88 3.34 1nbwA1 ASN 151 HB3 0.11 -0.05 0.04 -0.04 2.79 2.85 1nbwA1 ASN 151 HD21 0.07 0.43 0.08 -0.04 7.03 7.56 1nbwA1 ASN 151 HD22 0.09 -0.09 -0.05 -0.04 7.74 7.64 1nbwA1 GLU 152 H 0.25 0.65 -0.01 -0.55 8.60 8.94 1nbwA1 GLU 152 HA 0.13 0.01 0.43 -0.75 4.29 4.11 1nbwA1 GLU 152 HB2 0.35 0.01 0.09 -0.04 2.09 2.50 1nbwA1 GLU 152 HB3 0.09 0.05 0.11 -0.04 1.99 2.20 1nbwA1 GLU 152 HG2 0.08 -0.04 -0.02 -0.04 2.34 2.32 1nbwA1 GLU 152 HG3 0.01 0.02 -0.14 -0.04 2.34 2.19 1nbwA1 ALA 153 H 0.05 0.59 -0.19 -0.55 8.40 8.29 1nbwA1 ALA 153 HA -0.13 -0.02 0.36 -0.75 4.34 3.80 1nbwA1 ALA 153 HB3 -0.06 0.03 0.09 -0.04 1.41 1.42 1nbwA1 LEU 154 H 0.04 0.50 -0.16 -0.55 8.37 8.20 1nbwA1 LEU 154 HA 0.02 0.23 0.48 -0.75 4.35 4.33 1nbwA1 LEU 154 HB2 0.05 0.05 0.24 -0.04 1.64 1.94 1nbwA1 LEU 154 HB3 0.04 -0.05 0.04 -0.04 1.64 1.63 1nbwA1 LEU 154 HG 0.05 0.14 0.13 -0.04 1.64 1.92 1nbwA1 LEU 154 HD13 0.05 -0.04 -0.01 -0.04 0.93 0.89 1nbwA1 LEU 154 HD23 0.05 0.08 0.12 -0.04 0.89 1.10 1nbwA1 ASP 155 H 0.04 0.59 -0.09 -0.55 8.40 8.40 1nbwA1 ASP 155 HA 0.04 -0.00 0.40 -0.75 4.63 4.31 1nbwA1 ASP 155 HB2 0.05 0.10 0.21 -0.04 2.71 3.04 1nbwA1 ASP 155 HB3 0.05 -0.08 0.05 -0.04 2.70 2.67 1nbwA1 ARG 156 H -0.00 0.57 -0.18 -0.55 8.46 8.29 1nbwA1 ARG 156 HA 0.06 0.03 0.48 -0.75 4.34 4.15 1nbwA1 ARG 156 HB2 -0.13 0.07 0.07 -0.04 1.90 1.86 1nbwA1 ARG 156 HB3 0.05 -0.08 0.14 -0.04 1.80 1.87 1nbwA1 ARG 156 HG2 0.03 -0.07 0.01 -0.04 1.67 1.60 1nbwA1 ARG 156 HG3 0.00 0.28 0.07 -0.04 1.67 1.98 1nbwA1 ARG 156 HD2 -0.09 -0.00 -0.08 -0.04 3.22 3.01 1nbwA1 ARG 156 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1nbwA1 GLY 157 H 0.02 0.46 -0.67 -0.55 8.43 7.70 1nbwA1 GLY 157 HA2 0.08 0.03 0.23 -0.51 4.01 3.83 1nbwA1 GLY 157 HA3 0.16 0.04 0.59 -0.51 4.01 4.29 1nbwA1 ILE 158 H -0.13 0.52 -0.08 -0.55 8.25 8.02 1nbwA1 ILE 158 HA -0.03 0.05 0.56 -0.75 4.18 4.01 1nbwA1 ILE 158 HB -0.18 -0.01 -0.03 -0.04 1.89 1.64 1nbwA1 ILE 158 HG12 -1.01 -0.02 -0.06 -0.04 1.49 0.36 1nbwA1 ILE 158 HG13 -0.88 0.03 -0.09 -0.04 1.21 0.23 1nbwA1 ILE 158 HG23 -0.14 -0.02 -0.21 -0.04 0.93 0.52 1nbwA1 ILE 158 HD13 -0.48 -0.02 -0.04 -0.04 0.88 0.30 1nbwA1 ASN 159 H 0.22 0.74 0.20 -0.55 8.53 9.15 1nbwA1 ASN 159 HA 0.09 0.09 0.48 -0.75 4.76 4.67 1nbwA1 ASN 159 HB2 0.10 0.02 0.15 -0.04 2.88 3.12 1nbwA1 ASN 159 HB3 0.14 -0.10 0.22 -0.04 2.79 3.01 1nbwA1 ASN 159 HD21 -0.01 -0.06 0.02 -0.04 7.03 6.94 1nbwA1 ASN 159 HD22 -0.00 0.40 0.01 -0.04 7.74 8.10 1nbwA1 VAL 160 H 0.09 0.38 0.15 -0.55 8.24 8.31 1nbwA1 VAL 160 HA 0.19 0.08 0.78 -0.75 4.13 4.43 1nbwA1 VAL 160 HB 0.07 0.03 0.16 -0.04 2.12 2.34 1nbwA1 VAL 160 HG13 0.09 -0.02 -0.10 -0.04 0.97 0.89 1nbwA1 VAL 160 HG23 0.07 0.00 -0.09 -0.04 0.95 0.89 1nbwA1 VAL 161 H 0.08 0.44 0.30 -0.55 8.24 8.51 1nbwA1 VAL 161 HA 0.03 0.21 0.81 -0.75 4.13 4.42 1nbwA1 VAL 161 HB -0.02 -0.05 0.13 -0.04 2.12 2.14 1nbwA1 VAL 161 HG13 -0.01 0.04 -0.04 -0.04 0.97 0.92 1nbwA1 VAL 161 HG23 -0.02 0.05 -0.36 -0.04 0.95 0.57 1nbwA1 ALA 162 H 0.07 0.31 0.18 -0.55 8.40 8.41 1nbwA1 ALA 162 HA 0.04 0.20 0.40 -0.75 4.34 4.22 1nbwA1 ALA 162 HB3 0.03 0.02 -0.10 -0.04 1.41 1.32 1nbwA1 ALA 163 H 0.04 0.54 0.27 -0.55 8.40 8.70 1nbwA1 ALA 163 HA 0.06 0.19 0.74 -0.75 4.34 4.58 1nbwA1 ALA 163 HB3 0.05 -0.01 -0.09 -0.04 1.41 1.32 1nbwA1 ILE 164 H 0.05 0.69 0.26 -0.55 8.25 8.70 1nbwA1 ILE 164 HA 0.05 0.25 0.97 -0.75 4.18 4.70 1nbwA1 ILE 164 HB 0.05 -0.06 0.09 -0.04 1.89 1.93 1nbwA1 ILE 164 HG12 0.06 0.03 -0.14 -0.04 1.49 1.40 1nbwA1 ILE 164 HG13 0.05 -0.08 -0.44 -0.04 1.21 0.70 1nbwA1 ILE 164 HG23 0.04 0.00 -0.13 -0.04 0.93 0.80 1nbwA1 ILE 164 HD13 0.05 0.01 -0.18 -0.04 0.88 0.73 1nbwA1 LEU 165 H 0.04 0.63 0.22 -0.55 8.37 8.72 1nbwA1 LEU 165 HA 0.02 0.26 1.15 -0.75 4.35 5.02 1nbwA1 LEU 165 HB2 0.01 -0.02 -0.00 -0.04 1.64 1.59 1nbwA1 LEU 165 HB3 0.01 -0.07 0.07 -0.04 1.64 1.60 1nbwA1 LEU 165 HG 0.02 0.06 -0.21 -0.04 1.64 1.47 1nbwA1 LEU 165 HD13 -0.01 -0.04 -0.23 -0.04 0.93 0.61 1nbwA1 LEU 165 HD23 0.02 -0.01 -0.33 -0.04 0.89 0.54 1nbwA1 LYS 166 H 0.01 0.47 0.30 -0.55 8.42 8.65 1nbwA1 LYS 166 HA -0.00 0.26 0.53 -0.75 4.32 4.35 1nbwA1 LYS 166 HB2 0.00 -0.03 0.12 -0.04 1.87 1.92 1nbwA1 LYS 166 HB3 0.00 -0.08 0.07 -0.04 1.79 1.74 1nbwA1 LYS 166 HG2 -0.00 -0.03 -0.25 -0.04 1.46 1.14 1nbwA1 LYS 166 HG3 -0.01 0.19 -0.01 -0.04 1.46 1.58 1nbwA1 LYS 166 HD2 -0.00 -0.10 0.05 -0.04 1.69 1.60 1nbwA1 LYS 166 HD3 0.00 -0.16 0.02 -0.04 1.68 1.50 1nbwA1 LYS 166 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.96 1nbwA1 LYS 166 HE3 -0.00 0.31 0.12 -0.04 2.99 3.37 1nbwA1 LYS 167 H 0.00 0.07 0.02 -0.55 8.42 7.96 1nbwA1 LYS 167 HA 0.00 0.22 0.49 -0.75 4.32 4.28 1nbwA1 LYS 167 HB2 -0.00 -0.04 -0.02 -0.04 1.87 1.76 1nbwA1 LYS 167 HB3 -0.00 -0.00 0.07 -0.04 1.79 1.81 1nbwA1 LYS 167 HG2 0.01 0.07 -0.02 -0.04 1.46 1.47 1nbwA1 LYS 167 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 1nbwA1 LYS 167 HD2 0.02 0.05 0.05 -0.04 1.69 1.77 1nbwA1 LYS 167 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 1nbwA1 LYS 167 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1nbwA1 LYS 167 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 1nbwA1 ASP 168 H -0.01 0.23 0.09 -0.55 8.40 8.16 1nbwA1 ASP 168 HA -0.01 0.06 0.67 -0.75 4.63 4.59 1nbwA1 ASP 168 HB2 -0.00 0.06 0.14 -0.04 2.71 2.87 1nbwA1 ASP 168 HB3 -0.02 0.03 0.23 -0.04 2.70 2.90 1nbwA1 ASP 169 H -0.05 0.37 -0.36 -0.55 8.40 7.82 1nbwA1 ASP 169 HA -0.19 0.28 0.93 -0.75 4.63 4.89 1nbwA1 ASP 169 HB2 -0.10 0.04 -0.06 -0.04 2.71 2.55 1nbwA1 ASP 169 HB3 -0.39 -0.02 0.11 -0.04 2.70 2.35 1nbwA1 GLY 170 H -0.05 0.14 -0.02 -0.55 8.43 7.96 1nbwA1 GLY 170 HA2 -0.03 0.06 0.29 -0.51 4.01 3.83 1nbwA1 GLY 170 HA3 -0.02 0.15 0.32 -0.51 4.01 3.94 1nbwA1 VAL 171 H -0.06 0.19 -0.20 -0.55 8.24 7.62 1nbwA1 VAL 171 HA -0.03 0.06 0.49 -0.75 4.13 3.90 1nbwA1 VAL 171 HB -0.05 -0.03 0.00 -0.04 2.12 2.00 1nbwA1 VAL 171 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 1nbwA1 VAL 171 HG23 -0.02 0.05 -0.10 -0.04 0.95 0.84 1nbwA1 LEU 172 H -0.16 0.04 -0.32 -0.55 8.37 7.39 1nbwA1 LEU 172 HA -0.11 0.10 0.37 -0.75 4.35 3.96 1nbwA1 LEU 172 HB2 -0.57 0.01 0.12 -0.04 1.64 1.16 1nbwA1 LEU 172 HB3 -0.82 -0.01 -0.05 -0.04 1.64 0.73 1nbwA1 LEU 172 HG -0.21 -0.03 0.01 -0.04 1.64 1.37 1nbwA1 LEU 172 HD13 -0.48 -0.01 0.03 -0.04 0.93 0.43 1nbwA1 LEU 172 HD23 -0.10 0.02 -0.01 -0.04 0.89 0.75 1nbwA1 VAL 173 H -0.12 0.56 -0.15 -0.55 8.24 7.98 1nbwA1 VAL 173 HA 0.08 0.05 0.40 -0.75 4.13 3.90 1nbwA1 VAL 173 HB -0.01 0.07 0.06 -0.04 2.12 2.20 1nbwA1 VAL 173 HG13 0.05 0.00 -0.24 -0.04 0.97 0.73 1nbwA1 VAL 173 HG23 0.02 -0.00 -0.06 -0.04 0.95 0.87 1nbwA1 ASN 174 H -0.01 0.49 -0.04 -0.55 8.53 8.42 1nbwA1 ASN 174 HA 0.02 0.05 0.32 -0.75 4.76 4.40 1nbwA1 ASN 174 HB2 0.01 0.05 0.06 -0.04 2.88 2.95 1nbwA1 ASN 174 HB3 -0.00 -0.01 0.15 -0.04 2.79 2.89 1nbwA1 ASN 174 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.96 1nbwA1 ASN 174 HD22 0.01 0.02 -0.12 -0.04 7.74 7.61 1nbwA1 ASN 175 H -0.00 0.49 -0.22 -0.55 8.53 8.25 1nbwA1 ASN 175 HA 0.01 0.01 0.36 -0.75 4.76 4.38 1nbwA1 ASN 175 HB2 0.01 0.10 0.07 -0.04 2.88 3.01 1nbwA1 ASN 175 HB3 0.02 -0.05 0.03 -0.04 2.79 2.75 1nbwA1 ASN 175 HD21 -0.01 -0.07 -0.03 -0.04 7.03 6.88 1nbwA1 ASN 175 HD22 -0.01 -0.05 -0.04 -0.04 7.74 7.61 1nbwA1 ARG 176 H 0.04 0.32 -0.70 -0.55 8.46 7.57 1nbwA1 ARG 176 HA 0.04 0.20 0.93 -0.75 4.34 4.75 1nbwA1 ARG 176 HB2 0.10 0.07 0.08 -0.04 1.90 2.10 1nbwA1 ARG 176 HB3 0.07 -0.10 0.11 -0.04 1.80 1.84 1nbwA1 ARG 176 HG2 0.06 -0.02 -0.05 -0.04 1.67 1.62 1nbwA1 ARG 176 HG3 0.07 -0.02 -0.28 -0.04 1.67 1.40 1nbwA1 ARG 176 HD2 0.26 0.08 -0.03 -0.04 3.22 3.49 1nbwA1 ARG 176 HD3 0.12 -0.09 -0.02 -0.04 3.22 3.19 1nbwA1 LEU 177 H 0.04 0.40 -0.10 -0.55 8.37 8.16 1nbwA1 LEU 177 HA 0.06 0.05 0.56 -0.75 4.35 4.27 1nbwA1 LEU 177 HB2 0.04 0.14 -0.01 -0.04 1.64 1.76 1nbwA1 LEU 177 HB3 0.05 -0.08 0.08 -0.04 1.64 1.64 1nbwA1 LEU 177 HG 0.05 0.13 -0.08 -0.04 1.64 1.70 1nbwA1 LEU 177 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.80 1nbwA1 LEU 177 HD23 0.07 -0.04 -0.12 -0.04 0.89 0.76 1nbwA1 ARG 178 H 0.05 0.09 0.14 -0.55 8.46 8.19 1nbwA1 ARG 178 HA 0.03 0.06 0.37 -0.75 4.34 4.04 1nbwA1 ARG 178 HB2 0.04 0.01 0.06 -0.04 1.90 1.97 1nbwA1 ARG 178 HB3 0.04 0.00 0.05 -0.04 1.80 1.85 1nbwA1 ARG 178 HG2 0.06 -0.07 0.16 -0.04 1.67 1.78 1nbwA1 ARG 178 HG3 0.05 0.05 0.08 -0.04 1.67 1.81 1nbwA1 ARG 178 HD2 0.03 0.00 0.04 -0.04 3.22 3.25 1nbwA1 ARG 178 HD3 0.04 0.04 0.00 -0.04 3.22 3.26 1nbwA1 LYS 179 H 0.04 0.14 -0.24 -0.55 8.42 7.80 1nbwA1 LYS 179 HA 0.03 0.11 0.58 -0.75 4.32 4.28 1nbwA1 LYS 179 HB2 0.03 0.03 0.02 -0.04 1.87 1.91 1nbwA1 LYS 179 HB3 0.03 0.05 -0.12 -0.04 1.79 1.71 1nbwA1 LYS 179 HG2 0.04 -0.11 -0.11 -0.04 1.46 1.23 1nbwA1 LYS 179 HG3 0.03 0.04 -0.14 -0.04 1.46 1.35 1nbwA1 LYS 179 HD2 0.03 0.05 -0.05 -0.04 1.69 1.67 1nbwA1 LYS 179 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.58 1nbwA1 LYS 179 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 1nbwA1 LYS 179 HE3 0.04 0.08 -0.03 -0.04 2.99 3.04 1nbwA1 THR 180 H 0.02 0.09 0.08 -0.55 8.28 7.92 1nbwA1 THR 180 HA 0.02 0.04 0.44 -0.75 4.39 4.15 1nbwA1 THR 180 HB 0.02 0.02 0.08 -0.04 4.32 4.39 1nbwA1 THR 180 HG23 0.02 0.00 0.07 -0.04 1.22 1.27 1nbwA1 LEU 181 H 0.02 0.12 0.21 -0.55 8.37 8.18 1nbwA1 LEU 181 HA 0.02 0.28 0.82 -0.75 4.35 4.72 1nbwA1 LEU 181 HB2 0.03 -0.15 -0.13 -0.04 1.64 1.35 1nbwA1 LEU 181 HB3 0.03 0.09 -0.20 -0.04 1.64 1.52 1nbwA1 LEU 181 HG 0.04 0.07 -0.32 -0.04 1.64 1.38 1nbwA1 LEU 181 HD13 0.05 -0.05 -0.26 -0.04 0.93 0.64 1nbwA1 LEU 181 HD23 0.03 0.07 -0.07 -0.04 0.89 0.89 1nbwA1 PRO 182 HA 0.02 0.12 0.39 -0.51 4.44 4.46 1nbwA1 PRO 182 HB2 0.03 -0.09 -0.25 -0.04 2.28 1.92 1nbwA1 PRO 182 HB3 0.02 0.12 -0.33 -0.04 2.02 1.78 1nbwA1 PRO 182 HG2 0.02 -0.10 0.11 -0.04 2.03 2.03 1nbwA1 PRO 182 HG3 0.02 -0.01 -0.35 -0.04 2.03 1.64 1nbwA1 PRO 182 HD2 0.02 0.27 0.20 -0.04 3.68 4.14 1nbwA1 PRO 182 HD3 0.02 0.20 0.05 -0.04 3.65 3.88 1nbwA1 VAL 183 H 0.01 0.78 0.21 -0.55 8.24 8.70 1nbwA1 VAL 183 HA 0.03 0.28 1.05 -0.75 4.13 4.73 1nbwA1 VAL 183 HB 0.01 -0.16 0.20 -0.04 2.12 2.12 1nbwA1 VAL 183 HG13 0.01 -0.04 -0.19 -0.04 0.97 0.72 1nbwA1 VAL 183 HG23 0.02 0.09 -0.28 -0.04 0.95 0.74 1nbwA1 VAL 184 H 0.04 0.51 0.24 -0.55 8.24 8.48 1nbwA1 VAL 184 HA 0.03 0.07 0.77 -0.75 4.13 4.24 1nbwA1 VAL 184 HB 0.07 -0.00 0.16 -0.04 2.12 2.30 1nbwA1 VAL 184 HG13 0.14 0.00 -0.17 -0.04 0.97 0.90 1nbwA1 VAL 184 HG23 0.04 0.02 -0.10 -0.04 0.95 0.87 1nbwA1 ASP 185 H 0.03 0.16 0.21 -0.55 8.40 8.26 1nbwA1 ASP 185 HA 0.05 0.07 0.59 -0.75 4.63 4.58 1nbwA1 ASP 185 HB2 0.01 0.07 0.07 -0.04 2.71 2.81 1nbwA1 ASP 185 HB3 0.04 0.04 -0.15 -0.04 2.70 2.59 1nbwA1 GLU 186 H 0.05 0.24 -0.06 -0.55 8.60 8.28 1nbwA1 GLU 186 HA 0.03 0.33 0.13 -0.75 4.29 4.03 1nbwA1 GLU 186 HB2 0.20 0.07 -0.15 -0.04 2.09 2.16 1nbwA1 GLU 186 HB3 0.08 0.01 0.17 -0.04 1.99 2.21 1nbwA1 GLU 186 HG2 0.03 -0.03 -0.07 -0.04 2.34 2.23 1nbwA1 GLU 186 HG3 0.04 -0.13 -0.10 -0.04 2.34 2.11 1nbwA1 VAL 187 H 0.01 0.63 -0.03 -0.55 8.24 8.30 1nbwA1 VAL 187 HA -0.31 0.02 0.65 -0.75 4.13 3.73 1nbwA1 VAL 187 HB -0.02 -0.04 -0.04 -0.04 2.12 1.97 1nbwA1 VAL 187 HG13 -0.07 -0.05 -0.25 -0.04 0.97 0.56 1nbwA1 VAL 187 HG23 0.00 0.02 -0.17 -0.04 0.95 0.76 1nbwA1 THR 188 H -0.13 0.31 0.26 -0.55 8.28 8.17 1nbwA1 THR 188 HA -0.03 0.03 0.29 -0.75 4.39 3.93 1nbwA1 THR 188 HB -0.05 -0.06 -0.06 -0.04 4.32 4.11 1nbwA1 THR 188 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.11 1nbwA1 LEU 189 H -0.06 0.75 -0.10 -0.55 8.37 8.42 1nbwA1 LEU 189 HA -0.01 0.13 0.89 -0.75 4.35 4.60 1nbwA1 LEU 189 HB2 -0.02 0.02 0.25 -0.04 1.64 1.84 1nbwA1 LEU 189 HB3 -0.01 -0.03 0.17 -0.04 1.64 1.72 1nbwA1 LEU 189 HG -0.03 -0.09 -0.23 -0.04 1.64 1.26 1nbwA1 LEU 189 HD13 -0.01 0.03 0.03 -0.04 0.93 0.94 1nbwA1 LEU 189 HD23 -0.01 0.05 -0.11 -0.04 0.89 0.78 1nbwA1 LEU 190 H -0.02 0.40 -0.29 -0.55 8.37 7.92 1nbwA1 LEU 190 HA -0.01 0.08 0.31 -0.75 4.35 3.97 1nbwA1 LEU 190 HB2 -0.00 0.20 0.01 -0.04 1.64 1.80 1nbwA1 LEU 190 HB3 0.00 -0.12 0.04 -0.04 1.64 1.51 1nbwA1 LEU 190 HG 0.01 0.01 -0.27 -0.04 1.64 1.36 1nbwA1 LEU 190 HD13 0.02 -0.01 -0.20 -0.04 0.93 0.69 1nbwA1 LEU 190 HD23 0.02 0.01 -0.46 -0.04 0.89 0.41 1nbwA1 GLU 191 H 0.00 0.09 -0.20 -0.55 8.60 7.94 1nbwA1 GLU 191 HA 0.01 0.03 0.26 -0.75 4.29 3.83 1nbwA1 GLU 191 HB2 0.00 0.07 -0.12 -0.04 2.09 2.00 1nbwA1 GLU 191 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 1nbwA1 GLU 191 HG2 0.00 0.02 0.02 -0.04 2.34 2.35 1nbwA1 GLU 191 HG3 0.01 -0.10 0.05 -0.04 2.34 2.25 1nbwA1 GLN 192 H 0.00 0.35 -0.80 -0.55 8.47 7.48 1nbwA1 GLN 192 HA 0.01 0.11 0.69 -0.75 4.36 4.42 1nbwA1 GLN 192 HB2 -0.00 0.24 0.08 -0.04 2.15 2.43 1nbwA1 GLN 192 HB3 0.00 -0.04 0.02 -0.04 2.02 1.96 1nbwA1 GLN 192 HG2 0.00 0.00 -0.02 -0.04 2.40 2.34 1nbwA1 GLN 192 HG3 0.00 -0.11 -0.13 -0.04 2.39 2.11 1nbwA1 GLN 192 HE21 -0.00 -0.01 -0.00 -0.04 6.97 6.92 1nbwA1 GLN 192 HE22 -0.00 -0.04 -0.02 -0.04 7.69 7.59 1nbwA1 VAL 193 H 0.01 0.50 -0.04 -0.55 8.24 8.16 1nbwA1 VAL 193 HA 0.02 0.07 0.43 -0.75 4.13 3.90 1nbwA1 VAL 193 HB 0.02 -0.04 0.05 -0.04 2.12 2.11 1nbwA1 VAL 193 HG13 0.03 0.03 -0.13 -0.04 0.97 0.86 1nbwA1 VAL 193 HG23 0.01 -0.02 0.03 -0.04 0.95 0.93 1nbwA1 PRO 194 HA 0.02 -0.00 0.48 -0.51 4.44 4.42 1nbwA1 PRO 194 HB2 0.01 0.07 -0.08 -0.04 2.28 2.24 1nbwA1 PRO 194 HB3 0.01 -0.01 0.07 -0.04 2.02 2.04 1nbwA1 PRO 194 HG2 0.01 -0.02 0.04 -0.04 2.03 2.02 1nbwA1 PRO 194 HG3 0.01 0.09 0.01 -0.04 2.03 2.10 1nbwA1 PRO 194 HD2 0.02 0.05 0.22 -0.04 3.68 3.93 1nbwA1 PRO 194 HD3 0.01 0.18 0.21 -0.04 3.65 4.01 1nbwA1 GLU 195 H 0.03 0.10 0.14 -0.55 8.60 8.31 1nbwA1 GLU 195 HA 0.06 0.07 0.52 -0.75 4.29 4.18 1nbwA1 GLU 195 HB2 0.04 0.01 0.05 -0.04 2.09 2.15 1nbwA1 GLU 195 HB3 0.06 -0.05 0.02 -0.04 1.99 1.98 1nbwA1 GLU 195 HG2 0.04 -0.07 -0.12 -0.04 2.34 2.15 1nbwA1 GLU 195 HG3 0.03 0.16 -0.04 -0.04 2.34 2.44 1nbwA1 GLY 196 H 0.11 0.63 0.17 -0.55 8.43 8.80 1nbwA1 GLY 196 HA2 0.13 0.07 0.33 -0.51 4.01 4.03 1nbwA1 GLY 196 HA3 0.07 0.02 0.45 -0.51 4.01 4.04 1nbwA1 VAL 197 H 0.03 0.08 -0.03 -0.55 8.24 7.77 1nbwA1 VAL 197 HA -0.05 0.21 1.03 -0.75 4.13 4.56 1nbwA1 VAL 197 HB -0.01 -0.00 -0.08 -0.04 2.12 1.98 1nbwA1 VAL 197 HG13 -0.08 0.06 0.00 -0.04 0.97 0.91 1nbwA1 VAL 197 HG23 -0.01 0.01 -0.33 -0.04 0.95 0.59 1nbwA1 MET 198 H -0.14 0.15 0.22 -0.55 8.47 8.15 1nbwA1 MET 198 HA -0.15 0.21 0.58 -0.75 4.52 4.40 1nbwA1 MET 198 HB2 -0.20 -0.00 0.16 -0.04 2.15 2.06 1nbwA1 MET 198 HB3 -0.40 -0.04 0.18 -0.04 2.03 1.73 1nbwA1 MET 198 HG2 -0.42 -0.04 -0.12 -0.04 2.63 2.01 1nbwA1 MET 198 HG3 -0.13 0.05 0.08 -0.04 2.56 2.51 1nbwA1 MET 198 HE3 0.27 -0.04 0.00 -0.04 2.10 2.29 1nbwA1 ALA 199 H -0.03 0.63 0.49 -0.55 8.40 8.95 1nbwA1 ALA 199 HA 0.20 0.11 0.69 -0.75 4.34 4.59 1nbwA1 ALA 199 HB3 0.05 -0.00 -0.08 -0.04 1.41 1.34 1nbwA1 ALA 200 H 0.23 0.66 0.38 -0.55 8.40 9.13 1nbwA1 ALA 200 HA -0.01 0.37 1.12 -0.75 4.34 5.06 1nbwA1 ALA 200 HB3 0.12 -0.02 -0.02 -0.04 1.41 1.44 1nbwA1 VAL 201 H 0.01 0.69 0.37 -0.55 8.24 8.75 1nbwA1 VAL 201 HA 0.06 0.24 1.13 -0.75 4.13 4.80 1nbwA1 VAL 201 HB 0.03 0.03 0.07 -0.04 2.12 2.21 1nbwA1 VAL 201 HG13 0.04 0.01 -0.16 -0.04 0.97 0.81 1nbwA1 VAL 201 HG23 0.05 -0.02 -0.23 -0.04 0.95 0.71 1nbwA1 GLU 202 H 0.05 0.64 0.35 -0.55 8.60 9.08 1nbwA1 GLU 202 HA 0.05 0.33 1.06 -0.75 4.29 4.98 1nbwA1 GLU 202 HB2 0.08 -0.03 -0.11 -0.04 2.09 1.99 1nbwA1 GLU 202 HB3 0.04 -0.04 0.03 -0.04 1.99 1.98 1nbwA1 GLU 202 HG2 0.02 0.07 -0.33 -0.04 2.34 2.05 1nbwA1 GLU 202 HG3 0.04 0.12 -0.06 -0.04 2.34 2.40 1nbwA1 VAL 203 H 0.03 0.64 0.19 -0.55 8.24 8.55 1nbwA1 VAL 203 HA 0.01 0.20 0.98 -0.75 4.13 4.56 1nbwA1 VAL 203 HB 0.01 -0.07 -0.03 -0.04 2.12 1.99 1nbwA1 VAL 203 HG13 0.00 0.07 -0.23 -0.04 0.97 0.76 1nbwA1 VAL 203 HG23 0.01 -0.05 -0.32 -0.04 0.95 0.55 1nbwA1 ALA 204 H -0.00 0.72 0.17 -0.55 8.40 8.75 1nbwA1 ALA 204 HA 0.01 -0.05 0.51 -0.75 4.34 4.06 1nbwA1 ALA 204 HB3 -0.00 0.00 -0.23 -0.04 1.41 1.14 1nbwA1 ALA 205 H 0.00 0.02 0.11 -0.55 8.40 7.98 1nbwA1 ALA 205 HA 0.00 0.16 0.54 -0.75 4.34 4.29 1nbwA1 ALA 205 HB3 0.00 -0.01 0.09 -0.04 1.41 1.46 1nbwA1 PRO 206 HA -0.01 0.04 0.43 -0.51 4.44 4.40 1nbwA1 PRO 206 HB2 -0.00 -0.01 0.09 -0.04 2.28 2.32 1nbwA1 PRO 206 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1nbwA1 PRO 206 HG2 -0.00 0.00 0.09 -0.04 2.03 2.09 1nbwA1 PRO 206 HG3 -0.00 0.10 0.11 -0.04 2.03 2.19 1nbwA1 PRO 206 HD2 -0.00 0.06 0.18 -0.04 3.68 3.87 1nbwA1 PRO 206 HD3 -0.00 0.16 0.22 -0.04 3.65 3.99 1nbwA1 GLY 207 H -0.01 0.15 0.20 -0.55 8.43 8.23 1nbwA1 GLY 207 HA2 -0.01 0.00 0.37 -0.51 4.01 3.87 1nbwA1 GLY 207 HA3 -0.01 0.02 0.42 -0.51 4.01 3.93 1nbwA1 GLN 208 H -0.01 0.54 -0.47 -0.55 8.47 7.98 1nbwA1 GLN 208 HA -0.01 0.10 0.78 -0.75 4.36 4.48 1nbwA1 GLN 208 HB2 -0.00 -0.05 0.01 -0.04 2.15 2.07 1nbwA1 GLN 208 HB3 -0.00 -0.06 0.11 -0.04 2.02 2.02 1nbwA1 GLN 208 HG2 -0.00 0.11 -0.30 -0.04 2.40 2.16 1nbwA1 GLN 208 HG3 -0.00 -0.13 -0.16 -0.04 2.39 2.06 1nbwA1 GLN 208 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.90 1nbwA1 GLN 208 HE22 0.00 -0.06 -0.00 -0.04 7.69 7.59 1nbwA1 VAL 209 H -0.01 0.09 0.14 -0.55 8.24 7.92 1nbwA1 VAL 209 HA -0.01 0.38 0.91 -0.75 4.13 4.66 1nbwA1 VAL 209 HB -0.01 -0.03 0.03 -0.04 2.12 2.06 1nbwA1 VAL 209 HG13 -0.01 0.03 -0.17 -0.04 0.97 0.77 1nbwA1 VAL 209 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 1nbwA1 VAL 210 H -0.01 0.57 0.12 -0.55 8.24 8.38 1nbwA1 VAL 210 HA -0.00 0.01 0.35 -0.75 4.13 3.73 1nbwA1 VAL 210 HB -0.01 -0.30 -0.09 -0.04 2.12 1.68 1nbwA1 VAL 210 HG13 -0.00 0.05 -0.40 -0.04 0.97 0.58 1nbwA1 VAL 210 HG23 -0.02 0.05 -0.18 -0.04 0.95 0.76 1nbwA1 ARG 211 H -0.01 -0.00 0.15 -0.55 8.46 8.04 1nbwA1 ARG 211 HA -0.03 0.27 0.80 -0.75 4.34 4.63 1nbwA1 ARG 211 HB2 -0.02 0.00 0.07 -0.04 1.90 1.91 1nbwA1 ARG 211 HB3 -0.02 0.12 -0.10 -0.04 1.80 1.76 1nbwA1 ARG 211 HG2 -0.01 0.04 0.01 -0.04 1.67 1.67 1nbwA1 ARG 211 HG3 -0.02 -0.05 -0.11 -0.04 1.67 1.45 1nbwA1 ARG 211 HD2 -0.01 0.04 -0.03 -0.04 3.22 3.18 1nbwA1 ARG 211 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.14 1nbwA1 ILE 212 H -0.03 -0.08 0.07 -0.55 8.25 7.66 1nbwA1 ILE 212 HA -0.12 0.28 0.97 -0.75 4.18 4.56 1nbwA1 ILE 212 HB -0.04 -0.04 0.06 -0.04 1.89 1.83 1nbwA1 ILE 212 HG12 -0.10 0.08 -0.10 -0.04 1.49 1.33 1nbwA1 ILE 212 HG13 -0.04 -0.13 -0.20 -0.04 1.21 0.81 1nbwA1 ILE 212 HG23 -0.44 0.02 -0.16 -0.04 0.93 0.30 1nbwA1 ILE 212 HD13 0.01 0.03 -0.05 -0.04 0.88 0.83 1nbwA1 LEU 213 H -0.03 0.07 -0.02 -0.55 8.37 7.84 1nbwA1 LEU 213 HA -0.09 0.14 0.31 -0.75 4.35 3.95 1nbwA1 LEU 213 HB2 -0.00 0.01 -0.13 -0.04 1.64 1.47 1nbwA1 LEU 213 HB3 -0.01 0.08 -0.06 -0.04 1.64 1.60 1nbwA1 LEU 213 HG 0.05 -0.09 -0.13 -0.04 1.64 1.43 1nbwA1 LEU 213 HD13 0.06 0.01 -0.32 -0.04 0.93 0.64 1nbwA1 LEU 213 HD23 0.03 0.01 -0.22 -0.04 0.89 0.68 1nbwA1 SER 214 H -0.05 -0.04 -0.86 -0.55 8.46 6.96 1nbwA1 SER 214 HA -0.05 0.32 0.71 -0.75 4.49 4.72 1nbwA1 SER 214 HB2 -0.04 0.04 -0.00 -0.04 3.95 3.91 1nbwA1 SER 214 HB3 -0.03 0.03 -0.33 -0.04 3.93 3.56 1nbwA1 ASN 215 H -0.10 0.38 -0.53 -0.55 8.53 7.74 1nbwA1 ASN 215 HA -0.12 0.26 0.80 -0.75 4.76 4.94 1nbwA1 ASN 215 HB2 -0.07 0.17 -0.06 -0.04 2.88 2.88 1nbwA1 ASN 215 HB3 -0.10 0.06 0.20 -0.04 2.79 2.91 1nbwA1 ASN 215 HD21 0.08 0.01 -0.02 -0.04 7.03 7.06 1nbwA1 ASN 215 HD22 -0.02 0.13 0.03 -0.04 7.74 7.84 1nbwA1 PRO 216 HA -0.13 0.11 0.33 -0.51 4.44 4.24 1nbwA1 PRO 216 HB2 -0.61 -0.01 0.03 -0.04 2.28 1.64 1nbwA1 PRO 216 HB3 -0.20 0.11 0.01 -0.04 2.02 1.90 1nbwA1 PRO 216 HG2 -0.25 0.07 0.05 -0.04 2.03 1.86 1nbwA1 PRO 216 HG3 -0.15 0.06 0.01 -0.04 2.03 1.91 1nbwA1 PRO 216 HD2 -0.33 0.08 0.17 -0.04 3.68 3.56 1nbwA1 PRO 216 HD3 -0.16 0.31 0.04 -0.04 3.65 3.80 1nbwA1 TYR 217 H -0.36 0.16 -0.25 -0.55 8.29 7.29 1nbwA1 TYR 217 HA -0.06 0.09 0.41 -0.75 4.56 4.25 1nbwA1 TYR 217 HB2 -0.07 0.03 -0.02 -0.04 3.06 2.96 1nbwA1 TYR 217 HB3 -0.06 0.05 -0.00 -0.04 2.98 2.93 1nbwA1 TYR 217 HD2 -0.04 0.02 -0.07 -0.04 7.15 7.02 1nbwA1 TYR 217 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.77 1nbwA1 GLY 218 H -0.08 0.14 -0.32 -0.55 8.43 7.62 1nbwA1 GLY 218 HA2 -0.24 0.04 0.43 -0.51 4.01 3.73 1nbwA1 GLY 218 HA3 -0.22 0.19 0.34 -0.51 4.01 3.81 1nbwA1 ILE 219 H -0.17 0.49 -0.20 -0.55 8.25 7.82 1nbwA1 ILE 219 HA -0.36 0.03 0.39 -0.75 4.18 3.49 1nbwA1 ILE 219 HB -0.13 0.11 0.05 -0.04 1.89 1.88 1nbwA1 ILE 219 HG12 -0.18 -0.08 -0.08 -0.04 1.49 1.11 1nbwA1 ILE 219 HG13 -0.15 0.14 -0.05 -0.04 1.21 1.11 1nbwA1 ILE 219 HG23 -0.31 -0.01 -0.16 -0.04 0.93 0.41 1nbwA1 ILE 219 HD13 -0.07 0.06 -0.11 -0.04 0.88 0.72 1nbwA1 ALA 220 H -0.05 0.49 -0.13 -0.55 8.40 8.16 1nbwA1 ALA 220 HA 0.05 -0.03 0.28 -0.75 4.34 3.88 1nbwA1 ALA 220 HB3 0.08 0.04 0.05 -0.04 1.41 1.53 1nbwA1 THR 221 H -0.07 0.52 -0.39 -0.55 8.28 7.79 1nbwA1 THR 221 HA 0.02 0.00 0.36 -0.75 4.39 4.02 1nbwA1 THR 221 HB -0.25 0.14 0.15 -0.04 4.32 4.32 1nbwA1 THR 221 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.05 1nbwA1 PHE 222 H -0.13 0.37 -0.14 -0.55 8.34 7.88 1nbwA1 PHE 222 HA 0.02 0.03 0.38 -0.75 4.62 4.29 1nbwA1 PHE 222 HB2 -0.37 0.06 0.13 -0.04 3.15 2.93 1nbwA1 PHE 222 HB3 -0.07 -0.02 -0.08 -0.04 3.06 2.85 1nbwA1 PHE 222 HD2 -0.09 -0.00 -0.09 -0.04 7.28 7.05 1nbwA1 PHE 222 HE2 -0.03 -0.04 -0.09 -0.04 7.38 7.18 1nbwA1 PHE 222 HZ -0.02 -0.04 -0.08 -0.04 7.32 7.14 1nbwA1 PHE 223 H 0.12 0.56 -0.19 -0.55 8.34 8.27 1nbwA1 PHE 223 HA 0.06 0.15 0.64 -0.75 4.62 4.71 1nbwA1 PHE 223 HB2 0.06 0.01 -0.08 -0.04 3.15 3.10 1nbwA1 PHE 223 HB3 0.04 -0.03 0.02 -0.04 3.06 3.05 1nbwA1 PHE 223 HD2 0.06 0.05 -0.39 -0.04 7.28 6.96 1nbwA1 PHE 223 HE2 0.03 0.03 -0.37 -0.04 7.38 7.02 1nbwA1 PHE 223 HZ 0.05 0.12 -0.28 -0.04 7.32 7.16 1nbwA1 GLY 224 H 0.16 0.33 -0.45 -0.55 8.43 7.92 1nbwA1 GLY 224 HA2 0.08 0.02 0.33 -0.51 4.01 3.93 1nbwA1 GLY 224 HA3 0.08 -0.04 0.34 -0.51 4.01 3.88 1nbwA1 LEU 225 H 0.10 0.30 -0.03 -0.55 8.37 8.20 1nbwA1 LEU 225 HA 0.08 0.16 0.61 -0.75 4.35 4.44 1nbwA1 LEU 225 HB2 0.08 -0.08 -0.05 -0.04 1.64 1.54 1nbwA1 LEU 225 HB3 0.08 -0.10 -0.11 -0.04 1.64 1.48 1nbwA1 LEU 225 HG 0.21 0.01 -0.23 -0.04 1.64 1.59 1nbwA1 LEU 225 HD13 0.12 -0.00 -0.25 -0.04 0.93 0.76 1nbwA1 LEU 225 HD23 0.16 0.04 -0.14 -0.04 0.89 0.91 1nbwA1 SER 226 H 0.05 0.09 0.16 -0.55 8.46 8.21 1nbwA1 SER 226 HA 0.03 0.23 0.53 -0.75 4.49 4.53 1nbwA1 SER 226 HB2 0.02 0.03 0.14 -0.04 3.95 4.11 1nbwA1 SER 226 HB3 0.03 0.15 0.13 -0.04 3.93 4.20 1nbwA1 PRO 227 HA 0.05 0.09 0.39 -0.51 4.44 4.46 1nbwA1 PRO 227 HB2 0.02 -0.00 0.10 -0.04 2.28 2.36 1nbwA1 PRO 227 HB3 0.03 0.06 0.09 -0.04 2.02 2.16 1nbwA1 PRO 227 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 1nbwA1 PRO 227 HG3 0.02 0.09 0.09 -0.04 2.03 2.18 1nbwA1 PRO 227 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 1nbwA1 PRO 227 HD3 0.02 0.22 0.23 -0.04 3.65 4.08 1nbwA1 GLU 228 H 0.03 0.12 -0.20 -0.55 8.60 8.00 1nbwA1 GLU 228 HA 0.02 0.10 0.42 -0.75 4.29 4.08 1nbwA1 GLU 228 HB2 0.02 0.01 0.09 -0.04 2.09 2.16 1nbwA1 GLU 228 HB3 0.02 -0.01 0.04 -0.04 1.99 2.00 1nbwA1 GLU 228 HG2 0.02 0.04 -0.13 -0.04 2.34 2.23 1nbwA1 GLU 228 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 1nbwA1 GLU 229 H 0.03 0.04 -0.20 -0.55 8.60 7.93 1nbwA1 GLU 229 HA 0.03 0.12 0.46 -0.75 4.29 4.15 1nbwA1 GLU 229 HB2 0.05 -0.09 0.12 -0.04 2.09 2.13 1nbwA1 GLU 229 HB3 0.06 0.10 0.03 -0.04 1.99 2.14 1nbwA1 GLU 229 HG2 0.03 0.10 0.04 -0.04 2.34 2.47 1nbwA1 GLU 229 HG3 0.03 -0.13 0.06 -0.04 2.34 2.26 1nbwA1 THR 230 H 0.05 0.56 -0.30 -0.55 8.28 8.04 1nbwA1 THR 230 HA 0.04 0.04 0.38 -0.75 4.39 4.10 1nbwA1 THR 230 HB 0.07 0.13 0.09 -0.04 4.32 4.57 1nbwA1 THR 230 HG23 0.07 -0.01 -0.19 -0.04 1.22 1.05 1nbwA1 GLN 231 H 0.03 0.50 -0.09 -0.55 8.47 8.36 1nbwA1 GLN 231 HA 0.00 -0.02 0.37 -0.75 4.36 3.96 1nbwA1 GLN 231 HB2 0.02 0.16 0.13 -0.04 2.15 2.42 1nbwA1 GLN 231 HB3 0.01 -0.05 0.08 -0.04 2.02 2.02 1nbwA1 GLN 231 HG2 0.02 -0.07 0.06 -0.04 2.40 2.38 1nbwA1 GLN 231 HG3 0.03 0.38 0.17 -0.04 2.39 2.92 1nbwA1 GLN 231 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 1nbwA1 GLN 231 HE22 0.02 -0.01 0.02 -0.04 7.69 7.67 1nbwA1 ALA 232 H 0.02 0.26 -0.52 -0.55 8.40 7.61 1nbwA1 ALA 232 HA 0.01 0.05 0.54 -0.75 4.34 4.18 1nbwA1 ALA 232 HB3 0.02 0.03 0.12 -0.04 1.41 1.55 1nbwA1 ILE 233 H 0.02 0.44 -0.17 -0.55 8.25 7.99 1nbwA1 ILE 233 HA 0.02 0.17 0.91 -0.75 4.18 4.53 1nbwA1 ILE 233 HB 0.02 -0.12 0.12 -0.04 1.89 1.87 1nbwA1 ILE 233 HG12 0.02 -0.06 -0.02 -0.04 1.49 1.39 1nbwA1 ILE 233 HG13 0.02 0.22 0.24 -0.04 1.21 1.65 1nbwA1 ILE 233 HG23 0.08 0.05 -0.03 -0.04 0.93 0.99 1nbwA1 ILE 233 HD13 -0.05 -0.02 -0.20 -0.04 0.88 0.56 1nbwA1 VAL 234 H -0.01 0.37 -0.23 -0.55 8.24 7.81 1nbwA1 VAL 234 HA -0.06 -0.05 0.35 -0.75 4.13 3.62 1nbwA1 VAL 234 HB -0.02 0.16 0.11 -0.04 2.12 2.33 1nbwA1 VAL 234 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.78 1nbwA1 VAL 234 HG23 -0.06 0.01 0.08 -0.04 0.95 0.95 1nbwA1 PRO 235 HA -0.01 0.03 0.45 -0.51 4.44 4.41 1nbwA1 PRO 235 HB2 0.01 -0.05 0.15 -0.04 2.28 2.35 1nbwA1 PRO 235 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 1nbwA1 PRO 235 HG2 0.01 0.12 0.16 -0.04 2.03 2.27 1nbwA1 PRO 235 HG3 0.00 -0.04 0.09 -0.04 2.03 2.04 1nbwA1 PRO 235 HD2 0.00 0.31 -0.23 -0.04 3.68 3.72 1nbwA1 PRO 235 HD3 -0.01 0.13 -0.00 -0.04 3.65 3.73 1nbwA1 ILE 236 H 0.00 0.34 -0.21 -0.55 8.25 7.83 1nbwA1 ILE 236 HA 0.01 -0.00 0.41 -0.75 4.18 3.84 1nbwA1 ILE 236 HB 0.01 0.15 0.15 -0.04 1.89 2.16 1nbwA1 ILE 236 HG12 0.03 -0.08 -0.06 -0.04 1.49 1.34 1nbwA1 ILE 236 HG13 0.02 -0.07 0.10 -0.04 1.21 1.22 1nbwA1 ILE 236 HG23 0.03 -0.00 -0.14 -0.04 0.93 0.78 1nbwA1 ILE 236 HD13 0.06 0.03 -0.01 -0.04 0.88 0.91 1nbwA1 ALA 237 H -0.03 0.47 -0.08 -0.55 8.40 8.21 1nbwA1 ALA 237 HA -0.04 0.26 0.40 -0.75 4.34 4.20 1nbwA1 ALA 237 HB3 -0.07 -0.01 -0.24 -0.04 1.41 1.05 1nbwA1 ARG 238 H -0.03 0.64 -0.16 -0.55 8.46 8.36 1nbwA1 ARG 238 HA -0.03 -0.00 0.38 -0.75 4.34 3.94 1nbwA1 ARG 238 HB2 -0.03 -0.02 0.10 -0.04 1.90 1.91 1nbwA1 ARG 238 HB3 -0.01 0.09 0.17 -0.04 1.80 2.00 1nbwA1 ARG 238 HG2 -0.01 0.02 -0.20 -0.04 1.67 1.44 1nbwA1 ARG 238 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.60 1nbwA1 ARG 238 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.12 1nbwA1 ARG 238 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1nbwA1 ALA 239 H -0.01 0.52 -0.20 -0.55 8.40 8.16 1nbwA1 ALA 239 HA -0.00 -0.00 0.37 -0.75 4.34 3.96 1nbwA1 ALA 239 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1nbwA1 LEU 240 H -0.01 0.39 -0.45 -0.55 8.37 7.76 1nbwA1 LEU 240 HA -0.00 0.12 0.73 -0.75 4.35 4.45 1nbwA1 LEU 240 HB2 -0.01 0.16 -0.05 -0.04 1.64 1.69 1nbwA1 LEU 240 HB3 -0.00 -0.18 -0.04 -0.04 1.64 1.37 1nbwA1 LEU 240 HG 0.01 0.15 -0.08 -0.04 1.64 1.68 1nbwA1 LEU 240 HD13 0.01 -0.00 -0.15 -0.04 0.93 0.74 1nbwA1 LEU 240 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.84 1nbwA1 ILE 241 H -0.02 0.42 -0.20 -0.55 8.25 7.91 1nbwA1 ILE 241 HA -0.02 -0.07 0.39 -0.75 4.18 3.72 1nbwA1 ILE 241 HB -0.02 0.11 0.15 -0.04 1.89 2.09 1nbwA1 ILE 241 HG12 -0.03 -0.03 0.07 -0.04 1.49 1.46 1nbwA1 ILE 241 HG13 -0.03 0.20 0.18 -0.04 1.21 1.52 1nbwA1 ILE 241 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.73 1nbwA1 ILE 241 HD13 -0.03 -0.03 0.04 -0.04 0.88 0.82 1nbwA1 GLY 242 H -0.02 0.11 0.20 -0.55 8.43 8.17 1nbwA1 GLY 242 HA2 -0.02 -0.05 0.37 -0.51 4.01 3.81 1nbwA1 GLY 242 HA3 -0.02 0.13 0.60 -0.51 4.01 4.22 1nbwA1 ASN 243 H -0.02 0.55 -0.33 -0.55 8.53 8.18 1nbwA1 ASN 243 HA -0.02 0.09 0.52 -0.75 4.76 4.59 1nbwA1 ASN 243 HB2 -0.01 0.16 0.14 -0.04 2.88 3.13 1nbwA1 ASN 243 HB3 -0.02 -0.03 0.16 -0.04 2.79 2.85 1nbwA1 ASN 243 HD21 0.00 0.24 0.14 -0.04 7.03 7.37 1nbwA1 ASN 243 HD22 -0.01 0.13 0.23 -0.04 7.74 8.05 1nbwA1 ARG 244 H -0.03 0.13 0.26 -0.55 8.46 8.26 1nbwA1 ARG 244 HA -0.02 0.24 0.91 -0.75 4.34 4.72 1nbwA1 ARG 244 HB2 -0.02 0.06 0.09 -0.04 1.90 1.99 1nbwA1 ARG 244 HB3 -0.03 0.00 0.08 -0.04 1.80 1.81 1nbwA1 ARG 244 HG2 -0.02 -0.14 0.00 -0.04 1.67 1.47 1nbwA1 ARG 244 HG3 -0.01 0.22 0.03 -0.04 1.67 1.87 1nbwA1 ARG 244 HD2 -0.02 -0.12 0.02 -0.04 3.22 3.05 1nbwA1 ARG 244 HD3 -0.03 0.04 -0.05 -0.04 3.22 3.14 1nbwA1 SER 245 H -0.04 0.10 0.18 -0.55 8.46 8.15 1nbwA1 SER 245 HA -0.01 0.32 0.93 -0.75 4.49 4.98 1nbwA1 SER 245 HB2 -0.08 -0.08 0.05 -0.04 3.95 3.80 1nbwA1 SER 245 HB3 -0.03 -0.04 0.01 -0.04 3.93 3.84 1nbwA1 ALA 246 H 0.02 0.55 0.36 -0.55 8.40 8.79 1nbwA1 ALA 246 HA 0.04 0.19 0.70 -0.75 4.34 4.52 1nbwA1 ALA 246 HB3 0.02 0.02 -0.10 -0.04 1.41 1.31 1nbwA1 VAL 247 H 0.06 0.46 0.33 -0.55 8.24 8.54 1nbwA1 VAL 247 HA 0.07 0.34 1.04 -0.75 4.13 4.83 1nbwA1 VAL 247 HB 0.07 -0.12 0.10 -0.04 2.12 2.13 1nbwA1 VAL 247 HG13 0.07 0.02 -0.20 -0.04 0.97 0.82 1nbwA1 VAL 247 HG23 0.07 -0.02 -0.18 -0.04 0.95 0.78 1nbwA1 VAL 248 H 0.11 0.62 0.34 -0.55 8.24 8.76 1nbwA1 VAL 248 HA 0.11 0.21 1.07 -0.75 4.13 4.76 1nbwA1 VAL 248 HB 0.08 -0.07 0.08 -0.04 2.12 2.18 1nbwA1 VAL 248 HG13 0.21 0.02 -0.10 -0.04 0.97 1.06 1nbwA1 VAL 248 HG23 0.03 -0.02 -0.16 -0.04 0.95 0.76 1nbwA1 LEU 249 H 0.13 0.76 0.27 -0.55 8.37 8.99 1nbwA1 LEU 249 HA 0.10 0.18 1.06 -0.75 4.35 4.93 1nbwA1 LEU 249 HB2 0.05 0.03 0.04 -0.04 1.64 1.72 1nbwA1 LEU 249 HB3 0.01 0.06 -0.04 -0.04 1.64 1.63 1nbwA1 LEU 249 HG 0.07 -0.02 -0.30 -0.04 1.64 1.35 1nbwA1 LEU 249 HD13 0.06 0.02 -0.37 -0.04 0.93 0.60 1nbwA1 LEU 249 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 1nbwA1 LYS 250 H -0.27 0.63 0.13 -0.55 8.42 8.36 1nbwA1 LYS 250 HA -0.09 0.12 0.72 -0.75 4.32 4.31 1nbwA1 LYS 250 HB2 -1.61 -0.03 -0.02 -0.04 1.87 0.17 1nbwA1 LYS 250 HB3 -0.54 -0.05 0.20 -0.04 1.79 1.36 1nbwA1 LYS 250 HG2 -0.18 -0.03 -0.19 -0.04 1.46 1.02 1nbwA1 LYS 250 HG3 -0.16 0.03 -0.05 -0.04 1.46 1.24 1nbwA1 LYS 250 HD2 -0.46 0.00 -0.01 -0.04 1.69 1.18 1nbwA1 LYS 250 HD3 -0.32 -0.06 0.02 -0.04 1.68 1.28 1nbwA1 LYS 250 HE2 -0.08 -0.06 -0.04 -0.04 2.99 2.77 1nbwA1 LYS 250 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.86 1nbwA1 THR 251 H -0.00 0.30 0.14 -0.55 8.28 8.16 1nbwA1 THR 251 HA -0.03 0.21 0.88 -0.75 4.39 4.70 1nbwA1 THR 251 HB 0.00 -0.17 0.08 -0.04 4.32 4.19 1nbwA1 THR 251 HG23 -0.00 0.11 -0.12 -0.04 1.22 1.17 1nbwA1 PRO 252 HA -0.01 0.08 0.37 -0.51 4.44 4.37 1nbwA1 PRO 252 HB2 0.00 -0.16 0.17 -0.04 2.28 2.24 1nbwA1 PRO 252 HB3 -0.00 0.05 0.09 -0.04 2.02 2.11 1nbwA1 PRO 252 HG2 -0.00 0.03 0.11 -0.04 2.03 2.12 1nbwA1 PRO 252 HG3 -0.01 0.08 0.12 -0.04 2.03 2.18 1nbwA1 PRO 252 HD2 -0.01 0.05 0.19 -0.04 3.68 3.88 1nbwA1 PRO 252 HD3 -0.02 0.23 0.26 -0.04 3.65 4.08 1nbwA1 GLN 253 H 0.01 -0.03 -0.03 -0.55 8.47 7.87 1nbwA1 GLN 253 HA 0.01 0.28 0.91 -0.75 4.36 4.80 1nbwA1 GLN 253 HB2 0.01 -0.08 -0.00 -0.04 2.15 2.04 1nbwA1 GLN 253 HB3 0.01 -0.01 -0.02 -0.04 2.02 1.96 1nbwA1 GLN 253 HG2 0.01 -0.03 -0.21 -0.04 2.40 2.12 1nbwA1 GLN 253 HG3 0.01 -0.04 -0.05 -0.04 2.39 2.28 1nbwA1 GLN 253 HE21 0.01 -0.00 -0.00 -0.04 6.97 6.93 1nbwA1 GLN 253 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.59 1nbwA1 GLY 254 H 0.01 -0.13 -0.22 -0.55 8.43 7.55 1nbwA1 GLY 254 HA2 0.02 -0.03 0.17 -0.51 4.01 3.65 1nbwA1 GLY 254 HA3 0.02 0.05 0.27 -0.51 4.01 3.85 1nbwA1 ASP 255 H 0.02 0.11 0.31 -0.55 8.40 8.30 1nbwA1 ASP 255 HA 0.03 0.10 0.47 -0.75 4.63 4.47 1nbwA1 ASP 255 HB2 0.02 0.02 0.21 -0.04 2.71 2.92 1nbwA1 ASP 255 HB3 0.02 0.36 -0.06 -0.04 2.70 2.98 1nbwA1 VAL 256 H 0.02 0.28 0.19 -0.55 8.24 8.17 1nbwA1 VAL 256 HA 0.02 0.32 1.02 -0.75 4.13 4.73 1nbwA1 VAL 256 HB 0.02 -0.06 -0.08 -0.04 2.12 1.95 1nbwA1 VAL 256 HG13 0.02 0.01 -0.21 -0.04 0.97 0.74 1nbwA1 VAL 256 HG23 0.02 -0.01 -0.16 -0.04 0.95 0.76 1nbwA1 GLN 257 H 0.01 0.55 0.30 -0.55 8.47 8.79 1nbwA1 GLN 257 HA 0.01 0.18 0.97 -0.75 4.36 4.77 1nbwA1 GLN 257 HB2 0.01 0.03 -0.06 -0.04 2.15 2.09 1nbwA1 GLN 257 HB3 0.01 0.06 -0.13 -0.04 2.02 1.92 1nbwA1 GLN 257 HG2 0.01 0.10 0.05 -0.04 2.40 2.52 1nbwA1 GLN 257 HG3 0.01 -0.06 -0.01 -0.04 2.39 2.28 1nbwA1 GLN 257 HE21 0.01 -0.00 -0.09 -0.04 6.97 6.85 1nbwA1 GLN 257 HE22 0.01 -0.04 -0.11 -0.04 7.69 7.51 1nbwA1 SER 258 H 0.01 0.26 0.19 -0.55 8.46 8.38 1nbwA1 SER 258 HA 0.02 0.32 1.06 -0.75 4.49 5.13 1nbwA1 SER 258 HB2 0.01 -0.01 0.18 -0.04 3.95 4.09 1nbwA1 SER 258 HB3 0.02 0.00 0.04 -0.04 3.93 3.95 1nbwA1 ARG 259 H 0.01 0.57 0.33 -0.55 8.46 8.82 1nbwA1 ARG 259 HA 0.01 0.13 0.81 -0.75 4.34 4.52 1nbwA1 ARG 259 HB2 0.01 0.00 0.10 -0.04 1.90 1.97 1nbwA1 ARG 259 HB3 0.01 0.01 -0.24 -0.04 1.80 1.54 1nbwA1 ARG 259 HG2 0.01 -0.02 -0.07 -0.04 1.67 1.55 1nbwA1 ARG 259 HG3 0.01 0.15 -0.24 -0.04 1.67 1.55 1nbwA1 ARG 259 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 1nbwA1 ARG 259 HD3 0.01 -0.03 -0.14 -0.04 3.22 3.02 1nbwA1 VAL 260 H 0.00 0.10 0.19 -0.55 8.24 7.98 1nbwA1 VAL 260 HA -0.00 0.24 0.62 -0.75 4.13 4.24 1nbwA1 VAL 260 HB -0.00 -0.06 0.10 -0.04 2.12 2.12 1nbwA1 VAL 260 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.88 1nbwA1 VAL 260 HG23 -0.01 0.00 0.11 -0.04 0.95 1.02 1nbwA1 ILE 261 H -0.00 0.50 0.13 -0.55 8.25 8.33 1nbwA1 ILE 261 HA 0.00 0.24 0.94 -0.75 4.18 4.61 1nbwA1 ILE 261 HB 0.01 0.04 -0.06 -0.04 1.89 1.84 1nbwA1 ILE 261 HG12 0.00 -0.12 -0.59 -0.04 1.49 0.74 1nbwA1 ILE 261 HG13 0.00 0.01 -0.20 -0.04 1.21 0.98 1nbwA1 ILE 261 HG23 0.01 0.02 -0.29 -0.04 0.93 0.63 1nbwA1 ILE 261 HD13 0.01 0.01 -0.21 -0.04 0.88 0.65 1nbwA1 PRO 262 HA -0.00 -0.10 0.46 -0.51 4.44 4.29 1nbwA1 PRO 262 HB2 0.00 0.00 0.01 -0.04 2.28 2.26 1nbwA1 PRO 262 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1nbwA1 PRO 262 HG2 0.00 0.05 0.12 -0.04 2.03 2.16 1nbwA1 PRO 262 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 1nbwA1 PRO 262 HD2 0.00 0.12 0.18 -0.04 3.68 3.95 1nbwA1 PRO 262 HD3 0.00 0.15 0.14 -0.04 3.65 3.90 1nbwA1 ALA 263 H -0.01 -0.05 0.32 -0.55 8.40 8.12 1nbwA1 ALA 263 HA 0.01 0.26 0.93 -0.75 4.34 4.78 1nbwA1 ALA 263 HB3 -0.00 -0.00 -0.01 -0.04 1.41 1.35 1nbwA1 GLY 264 H -0.01 -0.03 0.19 -0.55 8.43 8.03 1nbwA1 GLY 264 HA2 -0.01 0.08 0.33 -0.51 4.01 3.91 1nbwA1 GLY 264 HA3 -0.01 0.22 0.99 -0.51 4.01 4.69 1nbwA1 ASN 265 H -0.06 0.19 0.26 -0.55 8.53 8.37 1nbwA1 ASN 265 HA -0.16 0.16 1.14 -0.75 4.76 5.14 1nbwA1 ASN 265 HB2 -0.36 -0.01 0.00 -0.04 2.88 2.47 1nbwA1 ASN 265 HB3 -0.45 0.09 0.05 -0.04 2.79 2.43 1nbwA1 ASN 265 HD21 -0.01 0.04 -0.12 -0.04 7.03 6.90 1nbwA1 ASN 265 HD22 -0.00 -0.01 -0.10 -0.04 7.74 7.59 1nbwA1 LEU 266 H -0.27 0.57 0.37 -0.55 8.37 8.49 1nbwA1 LEU 266 HA -0.16 0.26 0.99 -0.75 4.35 4.68 1nbwA1 LEU 266 HB2 -0.11 -0.04 0.10 -0.04 1.64 1.56 1nbwA1 LEU 266 HB3 -0.06 0.06 -0.09 -0.04 1.64 1.50 1nbwA1 LEU 266 HG -0.07 -0.09 -0.26 -0.04 1.64 1.17 1nbwA1 LEU 266 HD13 -0.04 0.00 -0.17 -0.04 0.93 0.69 1nbwA1 LEU 266 HD23 -0.02 0.01 -0.17 -0.04 0.89 0.67 1nbwA1 TYR 267 H 0.03 0.78 0.29 -0.55 8.29 8.84 1nbwA1 TYR 267 HA 0.01 0.25 1.04 -0.75 4.56 5.10 1nbwA1 TYR 267 HB2 0.01 -0.05 0.17 -0.04 3.06 3.14 1nbwA1 TYR 267 HB3 0.01 0.08 0.02 -0.04 2.98 3.05 1nbwA1 TYR 267 HD2 0.00 0.07 -0.17 -0.04 7.15 7.01 1nbwA1 TYR 267 HE2 -0.00 -0.02 -0.17 -0.04 6.85 6.62 1nbwA1 ILE 268 H 0.05 0.46 0.11 -0.55 8.25 8.32 1nbwA1 ILE 268 HA 0.05 0.16 0.86 -0.75 4.18 4.50 1nbwA1 ILE 268 HB 0.02 -0.06 -0.01 -0.04 1.89 1.80 1nbwA1 ILE 268 HG12 0.01 -0.01 -0.20 -0.04 1.49 1.25 1nbwA1 ILE 268 HG13 -0.01 -0.07 -0.31 -0.04 1.21 0.79 1nbwA1 ILE 268 HG23 0.02 0.02 -0.25 -0.04 0.93 0.68 1nbwA1 ILE 268 HD13 -0.01 0.00 -0.28 -0.04 0.88 0.55 1nbwA1 SER 269 H 0.06 0.70 0.36 -0.55 8.46 9.04 1nbwA1 SER 269 HA 0.04 0.13 1.00 -0.75 4.49 4.91 1nbwA1 SER 269 HB2 0.06 -0.09 0.25 -0.04 3.95 4.13 1nbwA1 SER 269 HB3 0.04 0.13 0.07 -0.04 3.93 4.13 1nbwA1 GLY 270 H 0.02 0.25 0.05 -0.55 8.43 8.21 1nbwA1 GLY 270 HA2 0.01 0.09 0.71 -0.51 4.01 4.31 1nbwA1 GLY 270 HA3 0.01 0.04 0.31 -0.51 4.01 3.85 1nbwA1 GLU 271 H -0.00 0.50 0.22 -0.55 8.60 8.77 1nbwA1 GLU 271 HA -0.02 0.05 0.47 -0.75 4.29 4.04 1nbwA1 GLU 271 HB2 -0.01 0.07 0.17 -0.04 2.09 2.27 1nbwA1 GLU 271 HB3 -0.01 -0.01 0.15 -0.04 1.99 2.08 1nbwA1 GLU 271 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.22 1nbwA1 GLU 271 HG3 -0.02 -0.02 0.11 -0.04 2.34 2.37 1nbwA1 LYS 272 H -0.00 -0.02 -0.13 -0.55 8.42 7.71 1nbwA1 LYS 272 HA -0.00 0.21 0.97 -0.75 4.32 4.74 1nbwA1 LYS 272 HB2 0.00 0.00 0.08 -0.04 1.87 1.91 1nbwA1 LYS 272 HB3 -0.00 -0.03 0.01 -0.04 1.79 1.74 1nbwA1 LYS 272 HG2 -0.00 0.03 -0.08 -0.04 1.46 1.37 1nbwA1 LYS 272 HG3 -0.00 -0.05 -0.17 -0.04 1.46 1.19 1nbwA1 LYS 272 HD2 -0.00 0.06 0.01 -0.04 1.69 1.72 1nbwA1 LYS 272 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.61 1nbwA1 LYS 272 HE2 -0.00 0.02 0.00 -0.04 2.99 2.96 1nbwA1 LYS 272 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 1nbwA1 ARG 273 H 0.00 -0.01 0.02 -0.55 8.46 7.93 1nbwA1 ARG 273 HA 0.01 0.21 0.83 -0.75 4.34 4.63 1nbwA1 ARG 273 HB2 0.01 0.04 0.06 -0.04 1.90 1.97 1nbwA1 ARG 273 HB3 0.01 -0.06 0.24 -0.04 1.80 1.94 1nbwA1 ARG 273 HG2 0.00 -0.00 -0.05 -0.04 1.67 1.58 1nbwA1 ARG 273 HG3 0.00 -0.05 0.00 -0.04 1.67 1.58 1nbwA1 ARG 273 HD2 0.00 0.29 0.07 -0.04 3.22 3.54 1nbwA1 ARG 273 HD3 0.01 -0.05 0.05 -0.04 3.22 3.18 1nbwA1 ARG 274 H 0.02 0.38 0.27 -0.55 8.46 8.58 1nbwA1 ARG 274 HA 0.03 0.14 0.82 -0.75 4.34 4.58 1nbwA1 ARG 274 HB2 0.02 0.07 -0.13 -0.04 1.90 1.82 1nbwA1 ARG 274 HB3 0.03 -0.05 0.02 -0.04 1.80 1.75 1nbwA1 ARG 274 HG2 0.06 -0.00 -0.02 -0.04 1.67 1.67 1nbwA1 ARG 274 HG3 0.05 0.05 0.08 -0.04 1.67 1.80 1nbwA1 ARG 274 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.12 1nbwA1 ARG 274 HD3 0.04 -0.04 -0.06 -0.04 3.22 3.11 1nbwA1 GLY 275 H 0.04 0.72 0.39 -0.55 8.43 9.04 1nbwA1 GLY 275 HA2 0.02 0.15 0.80 -0.51 4.01 4.46 1nbwA1 GLY 275 HA3 0.01 0.05 0.33 -0.51 4.01 3.90 1nbwA1 GLU 276 H -0.00 0.31 0.25 -0.55 8.60 8.62 1nbwA1 GLU 276 HA -0.07 0.33 0.97 -0.75 4.29 4.77 1nbwA1 GLU 276 HB2 0.02 -0.02 -0.06 -0.04 2.09 1.99 1nbwA1 GLU 276 HB3 -0.04 -0.05 -0.10 -0.04 1.99 1.77 1nbwA1 GLU 276 HG2 -0.26 0.02 0.04 -0.04 2.34 2.09 1nbwA1 GLU 276 HG3 0.19 0.08 -0.02 -0.04 2.34 2.55 1nbwA1 ALA 277 H -0.16 0.41 0.32 -0.55 8.40 8.42 1nbwA1 ALA 277 HA -0.05 0.17 0.74 -0.75 4.34 4.45 1nbwA1 ALA 277 HB3 -0.06 0.02 -0.11 -0.04 1.41 1.23 1nbwA1 ASP 278 H -0.05 0.25 0.06 -0.55 8.40 8.12 1nbwA1 ASP 278 HA -0.07 0.15 0.76 -0.75 4.63 4.72 1nbwA1 ASP 278 HB2 -0.04 0.07 0.07 -0.04 2.71 2.77 1nbwA1 ASP 278 HB3 -0.03 0.02 0.17 -0.04 2.70 2.82 1nbwA1 VAL 279 H -0.06 0.51 0.23 -0.55 8.24 8.37 1nbwA1 VAL 279 HA -0.05 0.04 0.16 -0.75 4.13 3.53 1nbwA1 VAL 279 HB -0.03 -0.02 -0.11 -0.04 2.12 1.92 1nbwA1 VAL 279 HG13 -0.03 -0.00 -0.18 -0.04 0.97 0.72 1nbwA1 VAL 279 HG23 -0.05 0.02 -0.26 -0.04 0.95 0.62 1nbwA1 ALA 280 H -0.03 0.06 -0.31 -0.55 8.40 7.58 1nbwA1 ALA 280 HA -0.03 0.09 0.39 -0.75 4.34 4.04 1nbwA1 ALA 280 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1nbwA1 GLU 281 H -0.03 0.70 -0.45 -0.55 8.60 8.27 1nbwA1 GLU 281 HA -0.03 0.19 0.83 -0.75 4.29 4.53 1nbwA1 GLU 281 HB2 -0.03 0.08 0.10 -0.04 2.09 2.20 1nbwA1 GLU 281 HB3 -0.02 -0.04 0.18 -0.04 1.99 2.07 1nbwA1 GLU 281 HG2 -0.02 0.06 -0.04 -0.04 2.34 2.30 1nbwA1 GLU 281 HG3 -0.02 -0.11 -0.08 -0.04 2.34 2.09 1nbwA1 GLY 282 H -0.04 0.37 -0.24 -0.55 8.43 7.97 1nbwA1 GLY 282 HA2 -0.06 0.04 0.29 -0.51 4.01 3.77 1nbwA1 GLY 282 HA3 -0.04 0.16 0.68 -0.51 4.01 4.29 1nbwA1 ALA 283 H -0.05 0.19 0.08 -0.55 8.40 8.07 1nbwA1 ALA 283 HA -0.04 0.07 0.33 -0.75 4.34 3.95 1nbwA1 ALA 283 HB3 -0.04 0.09 -0.25 -0.04 1.41 1.16 1nbwA1 GLU 284 H -0.03 0.13 -0.10 -0.55 8.60 8.05 1nbwA1 GLU 284 HA -0.02 0.11 0.41 -0.75 4.29 4.04 1nbwA1 GLU 284 HB2 -0.02 0.03 0.11 -0.04 2.09 2.17 1nbwA1 GLU 284 HB3 -0.02 0.02 0.07 -0.04 1.99 2.03 1nbwA1 GLU 284 HG2 -0.01 -0.00 -0.18 -0.04 2.34 2.11 1nbwA1 GLU 284 HG3 -0.01 0.02 0.03 -0.04 2.34 2.35 1nbwA1 ALA 285 H -0.02 0.22 -0.29 -0.55 8.40 7.76 1nbwA1 ALA 285 HA -0.02 0.07 0.38 -0.75 4.34 4.02 1nbwA1 ALA 285 HB3 -0.02 0.05 -0.01 -0.04 1.41 1.39 1nbwA1 ILE 286 H -0.03 0.25 -0.51 -0.55 8.25 7.41 1nbwA1 ILE 286 HA -0.03 0.03 0.41 -0.75 4.18 3.83 1nbwA1 ILE 286 HB -0.03 0.12 0.09 -0.04 1.89 2.03 1nbwA1 ILE 286 HG12 -0.05 -0.10 -0.21 -0.04 1.49 1.09 1nbwA1 ILE 286 HG13 -0.04 0.27 -0.12 -0.04 1.21 1.27 1nbwA1 ILE 286 HG23 -0.03 -0.01 -0.23 -0.04 0.93 0.62 1nbwA1 ILE 286 HD13 -0.04 -0.04 -0.18 -0.04 0.88 0.58 1nbwA1 MET 287 H -0.02 0.60 -0.00 -0.55 8.47 8.50 1nbwA1 MET 287 HA -0.01 0.04 0.51 -0.75 4.52 4.31 1nbwA1 MET 287 HB2 -0.01 0.08 0.17 -0.04 2.15 2.35 1nbwA1 MET 287 HB3 -0.01 0.00 0.06 -0.04 2.03 2.04 1nbwA1 MET 287 HG2 -0.02 0.11 0.11 -0.04 2.63 2.78 1nbwA1 MET 287 HG3 -0.02 0.05 0.07 -0.04 2.56 2.62 1nbwA1 MET 287 HE3 -0.02 -0.00 -0.19 -0.04 2.10 1.85 1nbwA1 GLN 288 H -0.01 0.64 -0.10 -0.55 8.47 8.45 1nbwA1 GLN 288 HA -0.01 0.04 0.40 -0.75 4.36 4.05 1nbwA1 GLN 288 HB2 -0.01 0.05 0.15 -0.04 2.15 2.30 1nbwA1 GLN 288 HB3 -0.01 0.00 -0.05 -0.04 2.02 1.92 1nbwA1 GLN 288 HG2 -0.01 0.02 0.00 -0.04 2.40 2.37 1nbwA1 GLN 288 HG3 -0.01 -0.02 -0.02 -0.04 2.39 2.30 1nbwA1 GLN 288 HE21 -0.00 0.03 -0.01 -0.04 6.97 6.95 1nbwA1 GLN 288 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 1nbwA1 ALA 289 H -0.01 0.36 -0.41 -0.55 8.40 7.79 1nbwA1 ALA 289 HA -0.01 0.05 0.43 -0.75 4.34 4.07 1nbwA1 ALA 289 HB3 -0.02 0.03 0.01 -0.04 1.41 1.39 1nbwA1 MET 290 H -0.01 0.34 -0.28 -0.55 8.47 7.97 1nbwA1 MET 290 HA -0.00 -0.02 0.31 -0.75 4.52 4.05 1nbwA1 MET 290 HB2 -0.01 0.17 0.27 -0.04 2.15 2.55 1nbwA1 MET 290 HB3 -0.00 -0.03 0.01 -0.04 2.03 1.97 1nbwA1 MET 290 HG2 -0.01 0.21 0.03 -0.04 2.63 2.82 1nbwA1 MET 290 HG3 -0.01 0.01 0.02 -0.04 2.56 2.54 1nbwA1 MET 290 HE3 0.00 0.04 0.05 -0.04 2.10 2.15 1nbwA1 SER 291 H -0.01 0.66 -0.10 -0.55 8.46 8.48 1nbwA1 SER 291 HA -0.00 0.00 0.40 -0.75 4.49 4.13 1nbwA1 SER 291 HB2 -0.00 0.01 0.10 -0.04 3.95 4.02 1nbwA1 SER 291 HB3 -0.00 0.10 0.13 -0.04 3.93 4.12 1nbwA1 ALA 292 H -0.00 0.44 -0.25 -0.55 8.40 8.04 1nbwA1 ALA 292 HA 0.00 0.03 0.42 -0.75 4.34 4.04 1nbwA1 ALA 292 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.48 1nbwA1 CYS 293 H 0.00 0.38 -0.47 -0.55 8.50 7.87 1nbwA1 CYS 293 HA 0.01 0.10 0.76 -0.75 4.58 4.69 1nbwA1 CYS 293 HB2 0.01 0.09 -0.09 -0.04 2.97 2.94 1nbwA1 CYS 293 HB3 0.01 -0.14 -0.11 -0.04 2.97 2.69 1nbwA1 ALA 294 H 0.00 0.33 -0.32 -0.55 8.40 7.86 1nbwA1 ALA 294 HA 0.00 -0.19 0.38 -0.75 4.34 3.78 1nbwA1 ALA 294 HB3 -0.00 0.02 0.13 -0.04 1.41 1.51 1nbwA1 PRO 295 HA 0.00 -0.02 0.48 -0.51 4.44 4.39 1nbwA1 PRO 295 HB2 -0.01 0.03 0.09 -0.04 2.28 2.36 1nbwA1 PRO 295 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 1nbwA1 PRO 295 HG2 -0.00 0.02 0.11 -0.04 2.03 2.12 1nbwA1 PRO 295 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 1nbwA1 PRO 295 HD2 -0.00 -0.05 0.37 -0.04 3.68 3.96 1nbwA1 PRO 295 HD3 -0.00 0.19 0.36 -0.04 3.65 4.16 1nbwA1 VAL 296 H 0.01 0.08 0.16 -0.55 8.24 7.94 1nbwA1 VAL 296 HA 0.01 0.11 0.51 -0.75 4.13 4.00 1nbwA1 VAL 296 HB 0.02 0.14 0.12 -0.04 2.12 2.35 1nbwA1 VAL 296 HG13 0.03 -0.02 -0.24 -0.04 0.97 0.69 1nbwA1 VAL 296 HG23 0.01 -0.03 -0.10 -0.04 0.95 0.78 1nbwA1 ARG 297 H 0.01 0.73 0.46 -0.55 8.46 9.12 1nbwA1 ARG 297 HA -0.03 0.11 0.87 -0.75 4.34 4.54 1nbwA1 ARG 297 HB2 -0.03 0.05 -0.09 -0.04 1.90 1.79 1nbwA1 ARG 297 HB3 -0.02 -0.01 0.00 -0.04 1.80 1.73 1nbwA1 ARG 297 HG2 -0.17 -0.02 -0.04 -0.04 1.67 1.40 1nbwA1 ARG 297 HG3 -0.20 -0.06 0.05 -0.04 1.67 1.41 1nbwA1 ARG 297 HD2 -0.06 0.04 -0.05 -0.04 3.22 3.11 1nbwA1 ARG 297 HD3 -0.11 -0.06 0.00 -0.04 3.22 3.01 1nbwA1 ASP 298 H 0.05 0.36 0.37 -0.55 8.40 8.64 1nbwA1 ASP 298 HA 0.13 0.12 0.63 -0.75 4.63 4.75 1nbwA1 ASP 298 HB2 0.32 0.09 -0.24 -0.04 2.71 2.84 1nbwA1 ASP 298 HB3 0.15 -0.03 -0.00 -0.04 2.70 2.78 1nbwA1 ILE 299 H 0.07 0.18 0.29 -0.55 8.25 8.24 1nbwA1 ILE 299 HA 0.07 0.26 0.91 -0.75 4.18 4.66 1nbwA1 ILE 299 HB 0.04 -0.06 -0.06 -0.04 1.89 1.77 1nbwA1 ILE 299 HG12 0.03 0.04 -0.19 -0.04 1.49 1.34 1nbwA1 ILE 299 HG13 0.04 0.12 -0.62 -0.04 1.21 0.71 1nbwA1 ILE 299 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.70 1nbwA1 ILE 299 HD13 0.02 -0.01 -0.31 -0.04 0.88 0.53 1nbwA1 ARG 300 H 0.10 0.40 0.25 -0.55 8.46 8.66 1nbwA1 ARG 300 HA 0.06 0.11 0.80 -0.75 4.34 4.56 1nbwA1 ARG 300 HB2 0.06 0.08 -0.10 -0.04 1.90 1.90 1nbwA1 ARG 300 HB3 0.14 0.04 0.06 -0.04 1.80 2.00 1nbwA1 ARG 300 HG2 0.14 0.02 -0.15 -0.04 1.67 1.64 1nbwA1 ARG 300 HG3 0.06 -0.06 0.13 -0.04 1.67 1.76 1nbwA1 ARG 300 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.15 1nbwA1 ARG 300 HD3 0.00 0.02 -0.00 -0.04 3.22 3.19 1nbwA1 GLY 301 H 0.08 0.20 0.16 -0.55 8.43 8.32 1nbwA1 GLY 301 HA2 0.07 0.34 1.04 -0.51 4.01 4.94 1nbwA1 GLY 301 HA3 0.05 -0.09 0.27 -0.51 4.01 3.72 1nbwA1 GLU 302 H 0.06 0.12 0.24 -0.55 8.60 8.47 1nbwA1 GLU 302 HA 0.12 0.20 0.65 -0.75 4.29 4.51 1nbwA1 GLU 302 HB2 0.05 -0.13 0.22 -0.04 2.09 2.19 1nbwA1 GLU 302 HB3 0.06 0.19 0.07 -0.04 1.99 2.26 1nbwA1 GLU 302 HG2 0.20 0.11 0.04 -0.04 2.34 2.65 1nbwA1 GLU 302 HG3 0.26 0.02 0.06 -0.04 2.34 2.63 1nbwA1 PRO 303 HA 0.00 -0.00 0.47 -0.51 4.44 4.40 1nbwA1 PRO 303 HB2 -0.00 0.05 0.03 -0.04 2.28 2.31 1nbwA1 PRO 303 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 1nbwA1 PRO 303 HG2 -0.00 0.07 0.08 -0.04 2.03 2.14 1nbwA1 PRO 303 HG3 0.01 0.07 0.07 -0.04 2.03 2.13 1nbwA1 PRO 303 HD2 0.02 0.10 0.22 -0.04 3.68 3.98 1nbwA1 PRO 303 HD3 0.04 0.22 0.29 -0.04 3.65 4.16 1nbwA1 GLY 304 H -0.02 0.13 0.15 -0.55 8.43 8.15 1nbwA1 GLY 304 HA2 -0.04 0.02 0.35 -0.51 4.01 3.83 1nbwA1 GLY 304 HA3 -0.03 0.15 0.51 -0.51 4.01 4.12 1nbwA1 THR 305 H -0.03 0.17 -0.35 -0.55 8.28 7.51 1nbwA1 THR 305 HA -0.14 0.30 0.89 -0.75 4.39 4.69 1nbwA1 THR 305 HB -0.01 -0.02 0.19 -0.04 4.32 4.44 1nbwA1 THR 305 HG23 -0.01 0.06 -0.12 -0.04 1.22 1.11 1nbwA1 HIS 306 H -0.06 0.24 0.18 -0.55 8.41 8.23 1nbwA1 HIS 306 HA -0.00 0.15 0.50 -0.75 4.63 4.52 1nbwA1 HIS 306 HB2 -0.01 -0.02 0.13 -0.04 3.26 3.32 1nbwA1 HIS 306 HB3 -0.01 -0.06 0.05 -0.04 3.20 3.15 1nbwA1 HIS 306 HD2 -0.00 -0.02 0.05 -0.04 6.97 6.95 1nbwA1 HIS 306 HE1 -0.00 0.03 0.09 -0.04 7.75 7.83 1nbwA1 ALA 307 H 0.08 0.15 -0.04 -0.55 8.40 8.04 1nbwA1 ALA 307 HA 0.04 0.08 0.27 -0.75 4.34 3.98 1nbwA1 ALA 307 HB3 0.01 0.03 -0.05 -0.04 1.41 1.36 1nbwA1 GLY 308 H 0.02 0.09 -0.29 -0.55 8.43 7.70 1nbwA1 GLY 308 HA2 0.03 -0.03 0.25 -0.51 4.01 3.75 1nbwA1 GLY 308 HA3 0.02 0.30 0.07 -0.51 4.01 3.90 1nbwA1 GLY 309 H 0.00 0.52 -0.23 -0.55 8.43 8.18 1nbwA1 GLY 309 HA2 0.00 -0.00 0.35 -0.51 4.01 3.85 1nbwA1 GLY 309 HA3 0.01 0.12 0.30 -0.51 4.01 3.92 1nbwA1 MET 310 H 0.03 0.53 -0.29 -0.55 8.47 8.20 1nbwA1 MET 310 HA 0.02 0.02 0.41 -0.75 4.52 4.21 1nbwA1 MET 310 HB2 0.03 0.07 0.02 -0.04 2.15 2.22 1nbwA1 MET 310 HB3 0.02 0.06 0.04 -0.04 2.03 2.11 1nbwA1 MET 310 HG2 0.01 -0.08 -0.09 -0.04 2.63 2.43 1nbwA1 MET 310 HG3 0.01 0.06 -0.41 -0.04 2.56 2.18 1nbwA1 MET 310 HE3 0.00 -0.02 -0.34 -0.04 2.10 1.69 1nbwA1 LEU 311 H 0.02 0.65 -0.12 -0.55 8.37 8.37 1nbwA1 LEU 311 HA 0.01 -0.02 0.30 -0.75 4.35 3.89 1nbwA1 LEU 311 HB2 0.02 0.11 0.14 -0.04 1.64 1.87 1nbwA1 LEU 311 HB3 0.02 0.05 -0.03 -0.04 1.64 1.64 1nbwA1 LEU 311 HG 0.02 0.10 -0.11 -0.04 1.64 1.61 1nbwA1 LEU 311 HD13 0.03 0.01 -0.36 -0.04 0.93 0.56 1nbwA1 LEU 311 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1nbwA1 GLU 312 H 0.01 0.49 -0.21 -0.55 8.60 8.34 1nbwA1 GLU 312 HA -0.00 0.07 0.50 -0.75 4.29 4.10 1nbwA1 GLU 312 HB2 0.00 0.08 0.10 -0.04 2.09 2.23 1nbwA1 GLU 312 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.95 1nbwA1 GLU 312 HG2 0.01 0.13 0.01 -0.04 2.34 2.46 1nbwA1 GLU 312 HG3 -0.00 -0.02 -0.00 -0.04 2.34 2.27 1nbwA1 ARG 313 H 0.01 0.58 -0.13 -0.55 8.46 8.37 1nbwA1 ARG 313 HA 0.00 -0.01 0.39 -0.75 4.34 3.96 1nbwA1 ARG 313 HB2 0.01 0.11 0.15 -0.04 1.90 2.13 1nbwA1 ARG 313 HB3 0.01 0.07 0.17 -0.04 1.80 2.01 1nbwA1 ARG 313 HG2 0.00 -0.03 -0.10 -0.04 1.67 1.50 1nbwA1 ARG 313 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 1nbwA1 ARG 313 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.16 1nbwA1 ARG 313 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 1nbwA1 VAL 314 H 0.00 0.63 -0.21 -0.55 8.24 8.12 1nbwA1 VAL 314 HA -0.00 -0.01 0.30 -0.75 4.13 3.66 1nbwA1 VAL 314 HB 0.00 0.15 0.01 -0.04 2.12 2.24 1nbwA1 VAL 314 HG13 0.00 -0.03 -0.29 -0.04 0.97 0.61 1nbwA1 VAL 314 HG23 0.00 0.09 -0.12 -0.04 0.95 0.88 1nbwA1 ARG 315 H -0.01 0.51 -0.20 -0.55 8.46 8.22 1nbwA1 ARG 315 HA -0.02 -0.00 0.29 -0.75 4.34 3.85 1nbwA1 ARG 315 HB2 -0.02 0.15 0.18 -0.04 1.90 2.17 1nbwA1 ARG 315 HB3 -0.02 0.00 0.19 -0.04 1.80 1.93 1nbwA1 ARG 315 HG2 -0.05 -0.12 0.01 -0.04 1.67 1.47 1nbwA1 ARG 315 HG3 -0.05 0.01 -0.04 -0.04 1.67 1.54 1nbwA1 ARG 315 HD2 -0.05 -0.15 0.06 -0.04 3.22 3.03 1nbwA1 ARG 315 HD3 -0.10 0.39 0.17 -0.04 3.22 3.64 1nbwA1 LYS 316 H -0.01 0.81 -0.03 -0.55 8.42 8.64 1nbwA1 LYS 316 HA -0.01 -0.05 0.34 -0.75 4.32 3.84 1nbwA1 LYS 316 HB2 -0.01 0.03 0.13 -0.04 1.87 1.98 1nbwA1 LYS 316 HB3 -0.00 0.10 0.15 -0.04 1.79 1.99 1nbwA1 LYS 316 HG2 -0.00 -0.02 -0.16 -0.04 1.46 1.23 1nbwA1 LYS 316 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.42 1nbwA1 LYS 316 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.65 1nbwA1 LYS 316 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1nbwA1 LYS 316 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1nbwA1 LYS 316 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1nbwA1 VAL 317 H -0.01 0.60 -0.17 -0.55 8.24 8.11 1nbwA1 VAL 317 HA -0.01 -0.03 0.35 -0.75 4.13 3.69 1nbwA1 VAL 317 HB -0.01 0.12 0.12 -0.04 2.12 2.32 1nbwA1 VAL 317 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.79 1nbwA1 VAL 317 HG23 -0.00 0.08 0.06 -0.04 0.95 1.05 1nbwA1 MET 318 H -0.01 0.58 -0.17 -0.55 8.47 8.31 1nbwA1 MET 318 HA -0.03 0.00 0.48 -0.75 4.52 4.22 1nbwA1 MET 318 HB2 -0.02 -0.03 0.02 -0.04 2.15 2.08 1nbwA1 MET 318 HB3 -0.03 0.12 0.05 -0.04 2.03 2.13 1nbwA1 MET 318 HG2 -0.03 -0.01 -0.18 -0.04 2.63 2.37 1nbwA1 MET 318 HG3 -0.06 0.02 -0.21 -0.04 2.56 2.27 1nbwA1 MET 318 HE3 -0.03 0.00 -0.28 -0.04 2.10 1.75 1nbwA1 ALA 319 H -0.02 0.68 -0.06 -0.55 8.40 8.46 1nbwA1 ALA 319 HA -0.00 -0.01 0.25 -0.75 4.34 3.83 1nbwA1 ALA 319 HB3 0.00 0.07 -0.01 -0.04 1.41 1.43 1nbwA1 SER 320 H -0.00 0.74 0.04 -0.55 8.46 8.68 1nbwA1 SER 320 HA 0.01 -0.03 0.32 -0.75 4.49 4.04 1nbwA1 SER 320 HB2 0.00 -0.06 0.09 -0.04 3.95 3.95 1nbwA1 SER 320 HB3 -0.00 0.12 0.10 -0.04 3.93 4.11 1nbwA1 LEU 321 H -0.02 0.34 -0.52 -0.55 8.37 7.63 1nbwA1 LEU 321 HA -0.01 -0.01 0.51 -0.75 4.35 4.08 1nbwA1 LEU 321 HB2 -0.02 -0.03 0.12 -0.04 1.64 1.67 1nbwA1 LEU 321 HB3 -0.03 0.08 0.19 -0.04 1.64 1.84 1nbwA1 LEU 321 HG -0.04 0.03 -0.25 -0.04 1.64 1.33 1nbwA1 LEU 321 HD13 -0.01 0.00 0.07 -0.04 0.93 0.95 1nbwA1 LEU 321 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.76 1nbwA1 THR 322 H -0.06 0.64 -0.04 -0.55 8.28 8.27 1nbwA1 THR 322 HA -0.06 0.15 0.91 -0.75 4.39 4.62 1nbwA1 THR 322 HB -0.41 -0.03 0.17 -0.04 4.32 4.00 1nbwA1 THR 322 HG23 -0.12 -0.03 -0.05 -0.04 1.22 0.98 1nbwA1 GLY 323 H 0.02 0.27 -0.42 -0.55 8.43 7.75 1nbwA1 GLY 323 HA2 0.05 -0.02 0.27 -0.51 4.01 3.81 1nbwA1 GLY 323 HA3 0.08 -0.05 0.32 -0.51 4.01 3.85 1nbwA1 HIS 324 H 0.12 0.35 -0.19 -0.55 8.41 8.15 1nbwA1 HIS 324 HA -0.01 0.16 0.87 -0.75 4.63 4.90 1nbwA1 HIS 324 HB2 -0.01 -0.04 -0.08 -0.04 3.26 3.09 1nbwA1 HIS 324 HB3 -0.01 -0.01 -0.02 -0.04 3.20 3.11 1nbwA1 HIS 324 HD2 0.03 0.02 -0.01 -0.04 6.97 6.97 1nbwA1 HIS 324 HE1 0.01 -0.04 0.04 -0.04 7.75 7.71 1nbwA1 GLU 325 H -0.00 0.14 0.14 -0.55 8.60 8.33 1nbwA1 GLU 325 HA 0.00 0.13 0.53 -0.75 4.29 4.20 1nbwA1 GLU 325 HB2 -0.03 -0.00 0.13 -0.04 2.09 2.15 1nbwA1 GLU 325 HB3 -0.02 -0.07 0.11 -0.04 1.99 1.96 1nbwA1 GLU 325 HG2 -0.03 0.05 0.04 -0.04 2.34 2.36 1nbwA1 GLU 325 HG3 -0.03 0.04 0.04 -0.04 2.34 2.35 1nbwA1 MET 326 H -0.02 0.19 0.15 -0.55 8.47 8.24 1nbwA1 MET 326 HA -0.04 0.14 0.38 -0.75 4.52 4.25 1nbwA1 MET 326 HB2 -0.03 -0.02 0.12 -0.04 2.15 2.18 1nbwA1 MET 326 HB3 -0.04 0.05 0.07 -0.04 2.03 2.06 1nbwA1 MET 326 HG2 -0.02 0.04 -0.16 -0.04 2.63 2.45 1nbwA1 MET 326 HG3 -0.01 0.02 0.03 -0.04 2.56 2.55 1nbwA1 MET 326 HE3 -0.01 0.01 0.03 -0.04 2.10 2.09 1nbwA1 SER 327 H -0.05 -0.03 -0.48 -0.55 8.46 7.35 1nbwA1 SER 327 HA -0.12 0.14 0.44 -0.75 4.49 4.20 1nbwA1 SER 327 HB2 -0.04 0.07 0.02 -0.04 3.95 3.96 1nbwA1 SER 327 HB3 -0.04 -0.02 0.04 -0.04 3.93 3.87 1nbwA1 ALA 328 H -0.07 0.35 -0.34 -0.55 8.40 7.79 1nbwA1 ALA 328 HA -0.09 0.19 0.71 -0.75 4.34 4.39 1nbwA1 ALA 328 HB3 0.07 -0.00 0.08 -0.04 1.41 1.51 1nbwA1 ILE 329 H -0.25 0.24 -0.47 -0.55 8.25 7.22 1nbwA1 ILE 329 HA -0.04 0.15 0.90 -0.75 4.18 4.44 1nbwA1 ILE 329 HB -0.09 0.01 0.11 -0.04 1.89 1.87 1nbwA1 ILE 329 HG12 -0.01 0.09 -0.23 -0.04 1.49 1.30 1nbwA1 ILE 329 HG13 -0.02 -0.07 -0.14 -0.04 1.21 0.95 1nbwA1 ILE 329 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.73 1nbwA1 ILE 329 HD13 -0.02 0.04 -0.21 -0.04 0.88 0.64 1nbwA1 TYR 330 H 0.18 0.20 0.17 -0.55 8.29 8.30 1nbwA1 TYR 330 HA 0.01 0.15 1.00 -0.75 4.56 4.97 1nbwA1 TYR 330 HB2 0.01 -0.02 0.08 -0.04 3.06 3.09 1nbwA1 TYR 330 HB3 0.01 0.20 0.18 -0.04 2.98 3.34 1nbwA1 TYR 330 HD2 0.02 -0.04 -0.05 -0.04 7.15 7.04 1nbwA1 TYR 330 HE2 0.02 0.01 -0.03 -0.04 6.85 6.81 1nbwA1 ILE 331 H 0.10 0.09 0.24 -0.55 8.25 8.13 1nbwA1 ILE 331 HA 0.05 0.09 0.80 -0.75 4.18 4.36 1nbwA1 ILE 331 HB 0.05 -0.09 0.23 -0.04 1.89 2.03 1nbwA1 ILE 331 HG12 0.02 -0.02 -0.13 -0.04 1.49 1.32 1nbwA1 ILE 331 HG13 0.02 0.01 -0.13 -0.04 1.21 1.06 1nbwA1 ILE 331 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 1nbwA1 ILE 331 HD13 0.02 0.08 0.03 -0.04 0.88 0.96 1nbwA1 GLN 332 H 0.04 0.18 0.28 -0.55 8.47 8.43 1nbwA1 GLN 332 HA 0.04 0.23 0.38 -0.75 4.36 4.26 1nbwA1 GLN 332 HB2 0.03 -0.08 0.13 -0.04 2.15 2.20 1nbwA1 GLN 332 HB3 0.03 0.01 0.07 -0.04 2.02 2.10 1nbwA1 GLN 332 HG2 0.02 -0.02 0.07 -0.04 2.40 2.44 1nbwA1 GLN 332 HG3 0.04 0.15 -0.03 -0.04 2.39 2.50 1nbwA1 GLN 332 HE21 0.04 0.07 0.20 -0.04 6.97 7.24 1nbwA1 GLN 332 HE22 0.03 0.03 0.09 -0.04 7.69 7.80 1nbwA1 ASP 333 H 0.03 0.25 0.06 -0.55 8.40 8.19 1nbwA1 ASP 333 HA 0.02 0.18 0.60 -0.75 4.63 4.67 1nbwA1 ASP 333 HB2 0.03 0.19 -0.21 -0.04 2.71 2.68 1nbwA1 ASP 333 HB3 0.03 -0.14 -0.03 -0.04 2.70 2.52 1nbwA1 LEU 334 H 0.01 0.35 0.17 -0.55 8.37 8.35 1nbwA1 LEU 334 HA -0.00 0.35 0.95 -0.75 4.35 4.89 1nbwA1 LEU 334 HB2 0.01 0.01 -0.21 -0.04 1.64 1.40 1nbwA1 LEU 334 HB3 -0.00 -0.00 -0.07 -0.04 1.64 1.52 1nbwA1 LEU 334 HG -0.01 0.05 -0.12 -0.04 1.64 1.51 1nbwA1 LEU 334 HD13 -0.00 -0.02 -0.21 -0.04 0.93 0.65 1nbwA1 LEU 334 HD23 -0.02 -0.01 -0.51 -0.04 0.89 0.31 1nbwA1 LEU 335 H -0.02 0.46 0.28 -0.55 8.37 8.54 1nbwA1 LEU 335 HA -0.02 0.20 0.96 -0.75 4.35 4.74 1nbwA1 LEU 335 HB2 -0.03 0.12 -0.07 -0.04 1.64 1.62 1nbwA1 LEU 335 HB3 -0.04 -0.15 -0.05 -0.04 1.64 1.36 1nbwA1 LEU 335 HG -0.05 -0.04 -0.37 -0.04 1.64 1.14 1nbwA1 LEU 335 HD13 -0.03 -0.02 0.05 -0.04 0.93 0.89 1nbwA1 LEU 335 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.76 1nbwA1 ALA 336 H -0.03 0.24 0.14 -0.55 8.40 8.21 1nbwA1 ALA 336 HA -0.03 0.36 1.09 -0.75 4.34 5.01 1nbwA1 ALA 336 HB3 -0.03 -0.01 -0.01 -0.04 1.41 1.32 1nbwA1 VAL 337 H -0.04 0.67 0.35 -0.55 8.24 8.66 1nbwA1 VAL 337 HA -0.04 0.16 0.94 -0.75 4.13 4.44 1nbwA1 VAL 337 HB -0.05 -0.07 -0.00 -0.04 2.12 1.96 1nbwA1 VAL 337 HG13 -0.03 0.02 -0.17 -0.04 0.97 0.75 1nbwA1 VAL 337 HG23 -0.05 0.01 -0.33 -0.04 0.95 0.54 1nbwA1 ASP 338 H -0.05 0.19 0.20 -0.55 8.40 8.20 1nbwA1 ASP 338 HA -0.11 0.19 0.96 -0.75 4.63 4.92 1nbwA1 ASP 338 HB2 -0.06 0.02 0.22 -0.04 2.71 2.85 1nbwA1 ASP 338 HB3 -0.16 0.12 0.08 -0.04 2.70 2.70 1nbwA1 THR 339 H -0.19 0.66 0.38 -0.55 8.28 8.59 1nbwA1 THR 339 HA -0.00 0.17 0.70 -0.75 4.39 4.51 1nbwA1 THR 339 HB -0.01 0.01 -0.25 -0.04 4.32 4.03 1nbwA1 THR 339 HG23 -0.04 -0.01 -0.27 -0.04 1.22 0.86 1nbwA1 PHE 340 H 0.19 0.27 0.18 -0.55 8.34 8.43 1nbwA1 PHE 340 HA -0.01 0.29 0.90 -0.75 4.62 5.05 1nbwA1 PHE 340 HB2 -0.00 -0.01 -0.02 -0.04 3.15 3.08 1nbwA1 PHE 340 HB3 -0.00 0.02 -0.08 -0.04 3.06 2.95 1nbwA1 PHE 340 HD2 -0.00 -0.02 -0.31 -0.04 7.28 6.90 1nbwA1 PHE 340 HE2 -0.00 0.00 -0.11 -0.04 7.38 7.22 1nbwA1 PHE 340 HZ -0.00 -0.01 -0.08 -0.04 7.32 7.19 1nbwA1 ILE 341 H 0.11 0.57 0.21 -0.55 8.25 8.59 1nbwA1 ILE 341 HA 0.05 0.37 0.84 -0.75 4.18 4.70 1nbwA1 ILE 341 HB 0.02 0.03 -0.21 -0.04 1.89 1.69 1nbwA1 ILE 341 HG12 -0.01 -0.07 -0.17 -0.04 1.49 1.20 1nbwA1 ILE 341 HG13 0.01 -0.11 -0.36 -0.04 1.21 0.71 1nbwA1 ILE 341 HG23 0.00 0.00 -0.03 -0.04 0.93 0.87 1nbwA1 ILE 341 HD13 0.02 0.05 -0.09 -0.04 0.88 0.83 1nbwA1 PRO 342 HA 0.04 0.14 0.68 -0.51 4.44 4.79 1nbwA1 PRO 342 HB2 0.02 -0.01 -0.04 -0.04 2.28 2.21 1nbwA1 PRO 342 HB3 0.02 0.02 -0.02 -0.04 2.02 2.01 1nbwA1 PRO 342 HG2 0.02 -0.03 0.12 -0.04 2.03 2.10 1nbwA1 PRO 342 HG3 0.02 0.09 -0.13 -0.04 2.03 1.97 1nbwA1 PRO 342 HD2 0.03 0.32 0.29 -0.04 3.68 4.28 1nbwA1 PRO 342 HD3 0.04 0.25 0.04 -0.04 3.65 3.94 1nbwA1 ARG 343 H 0.03 0.65 0.41 -0.55 8.46 9.00 1nbwA1 ARG 343 HA 0.02 0.15 0.95 -0.75 4.34 4.70 1nbwA1 ARG 343 HB2 0.03 -0.02 0.08 -0.04 1.90 1.94 1nbwA1 ARG 343 HB3 0.02 0.02 0.10 -0.04 1.80 1.90 1nbwA1 ARG 343 HG2 0.03 0.04 -0.50 -0.04 1.67 1.20 1nbwA1 ARG 343 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.63 1nbwA1 ARG 343 HD2 0.01 -0.08 -0.04 -0.04 3.22 3.07 1nbwA1 ARG 343 HD3 0.02 -0.03 0.04 -0.04 3.22 3.21 1nbwA1 LYS 344 H 0.02 0.10 0.16 -0.55 8.42 8.14 1nbwA1 LYS 344 HA 0.02 0.18 0.58 -0.75 4.32 4.35 1nbwA1 LYS 344 HB2 0.01 0.00 0.11 -0.04 1.87 1.96 1nbwA1 LYS 344 HB3 0.01 -0.06 0.07 -0.04 1.79 1.78 1nbwA1 LYS 344 HG2 0.01 0.01 -0.20 -0.04 1.46 1.24 1nbwA1 LYS 344 HG3 0.01 0.14 -0.00 -0.04 1.46 1.57 1nbwA1 LYS 344 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1nbwA1 LYS 344 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1nbwA1 LYS 344 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1nbwA1 LYS 344 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.91 1nbwA1 VAL 345 H 0.02 0.64 0.22 -0.55 8.24 8.56 1nbwA1 VAL 345 HA 0.02 0.18 0.71 -0.75 4.13 4.28 1nbwA1 VAL 345 HB 0.02 -0.13 0.03 -0.04 2.12 2.00 1nbwA1 VAL 345 HG13 0.02 0.06 -0.29 -0.04 0.97 0.71 1nbwA1 VAL 345 HG23 0.02 0.01 -0.27 -0.04 0.95 0.67 1nbwA1 GLN 346 H 0.01 0.27 0.27 -0.55 8.47 8.48 1nbwA1 GLN 346 HA 0.01 0.02 0.47 -0.75 4.36 4.11 1nbwA1 GLN 346 HB2 0.01 0.00 0.18 -0.04 2.15 2.31 1nbwA1 GLN 346 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 1nbwA1 GLN 346 HG2 0.01 0.09 0.12 -0.04 2.40 2.58 1nbwA1 GLN 346 HG3 0.01 -0.00 0.05 -0.04 2.39 2.41 1nbwA1 GLN 346 HE21 0.01 0.00 0.02 -0.04 6.97 6.96 1nbwA1 GLN 346 HE22 0.01 -0.01 0.05 -0.04 7.69 7.70 1nbwA1 GLY 347 H 0.01 0.16 0.21 -0.55 8.43 8.27 1nbwA1 GLY 347 HA2 0.01 -0.02 0.43 -0.51 4.01 3.91 1nbwA1 GLY 347 HA3 0.01 0.37 0.90 -0.51 4.01 4.78 1nbwA1 GLY 348 H 0.01 0.49 -0.30 -0.55 8.43 8.09 1nbwA1 GLY 348 HA2 0.01 0.04 0.40 -0.51 4.01 3.95 1nbwA1 GLY 348 HA3 0.01 0.01 0.35 -0.51 4.01 3.86 1nbwA1 MET 349 H -0.02 0.14 0.23 -0.55 8.47 8.28 1nbwA1 MET 349 HA -0.02 0.25 0.90 -0.75 4.52 4.90 1nbwA1 MET 349 HB2 -0.02 0.01 0.01 -0.04 2.15 2.11 1nbwA1 MET 349 HB3 -0.02 0.07 0.05 -0.04 2.03 2.08 1nbwA1 MET 349 HG2 -0.00 0.02 -0.09 -0.04 2.63 2.51 1nbwA1 MET 349 HG3 -0.00 0.10 -0.10 -0.04 2.56 2.52 1nbwA1 MET 349 HE3 0.02 0.03 -0.06 -0.04 2.10 2.04 1nbwA1 ALA 350 H -0.06 -0.01 0.02 -0.55 8.40 7.79 1nbwA1 ALA 350 HA -0.18 0.07 0.88 -0.75 4.34 4.34 1nbwA1 ALA 350 HB3 -0.64 0.04 0.07 -0.04 1.41 0.84 1nbwA1 GLY 351 H -0.04 0.12 -0.11 -0.55 8.43 7.85 1nbwA1 GLY 351 HA2 -0.00 0.06 0.27 -0.51 4.01 3.83 1nbwA1 GLY 351 HA3 0.00 0.13 0.42 -0.51 4.01 4.06 1nbwA1 GLU 352 H 0.01 -0.22 -0.16 -0.55 8.60 7.69 1nbwA1 GLU 352 HA 0.06 0.16 0.34 -0.75 4.29 4.09 1nbwA1 GLU 352 HB2 0.03 -0.09 0.05 -0.04 2.09 2.04 1nbwA1 GLU 352 HB3 0.04 0.20 -0.05 -0.04 1.99 2.14 1nbwA1 GLU 352 HG2 0.05 0.07 -0.10 -0.04 2.34 2.32 1nbwA1 GLU 352 HG3 0.09 0.14 -0.29 -0.04 2.34 2.24 1nbwA1 CYS 353 H 0.03 0.28 0.26 -0.55 8.50 8.53 1nbwA1 CYS 353 HA 0.02 0.16 0.91 -0.75 4.58 4.92 1nbwA1 CYS 353 HB2 0.02 0.01 0.04 -0.04 2.97 2.99 1nbwA1 CYS 353 HB3 0.02 -0.01 -0.04 -0.04 2.97 2.89 1nbwA1 ALA 354 H 0.02 0.55 0.31 -0.55 8.40 8.74 1nbwA1 ALA 354 HA 0.02 0.13 0.61 -0.75 4.34 4.35 1nbwA1 ALA 354 HB3 0.03 0.02 -0.09 -0.04 1.41 1.32 1nbwA1 MET 355 H 0.02 0.18 0.11 -0.55 8.47 8.23 1nbwA1 MET 355 HA 0.07 0.15 0.61 -0.75 4.52 4.60 1nbwA1 MET 355 HB2 -0.02 -0.01 0.13 -0.04 2.15 2.21 1nbwA1 MET 355 HB3 0.06 0.01 -0.08 -0.04 2.03 1.99 1nbwA1 MET 355 HG2 -0.03 -0.03 -0.01 -0.04 2.63 2.52 1nbwA1 MET 355 HG3 -0.12 0.02 -0.04 -0.04 2.56 2.39 1nbwA1 MET 355 HE3 0.03 0.04 -0.20 -0.04 2.10 1.93 1nbwA1 GLU 356 H 0.10 0.74 0.37 -0.55 8.60 9.26 1nbwA1 GLU 356 HA 0.10 0.13 0.83 -0.75 4.29 4.59 1nbwA1 GLU 356 HB2 0.04 0.01 0.11 -0.04 2.09 2.20 1nbwA1 GLU 356 HB3 0.03 -0.01 0.06 -0.04 1.99 2.03 1nbwA1 GLU 356 HG2 0.04 0.09 -0.03 -0.04 2.34 2.40 1nbwA1 GLU 356 HG3 0.03 0.05 0.00 -0.04 2.34 2.39 1nbwA1 ASN 357 H 0.01 0.09 0.13 -0.55 8.53 8.22 1nbwA1 ASN 357 HA -0.42 0.24 0.64 -0.75 4.76 4.47 1nbwA1 ASN 357 HB2 -0.08 -0.07 0.04 -0.04 2.88 2.73 1nbwA1 ASN 357 HB3 -0.20 0.01 0.05 -0.04 2.79 2.61 1nbwA1 ASN 357 HD21 0.03 0.02 -0.03 -0.04 7.03 7.01 1nbwA1 ASN 357 HD22 -0.66 0.08 0.03 -0.04 7.74 7.15 1nbwA1 ALA 358 H -0.29 0.63 0.36 -0.55 8.40 8.56 1nbwA1 ALA 358 HA -0.07 0.10 0.85 -0.75 4.34 4.46 1nbwA1 ALA 358 HB3 -0.05 -0.00 -0.29 -0.04 1.41 1.02 1nbwA1 VAL 359 H -0.06 0.66 0.28 -0.55 8.24 8.58 1nbwA1 VAL 359 HA -0.08 0.28 1.14 -0.75 4.13 4.72 1nbwA1 VAL 359 HB -0.04 -0.04 0.10 -0.04 2.12 2.09 1nbwA1 VAL 359 HG13 -0.04 -0.01 -0.23 -0.04 0.97 0.64 1nbwA1 VAL 359 HG23 -0.06 0.02 -0.16 -0.04 0.95 0.70 1nbwA1 GLY 360 H -0.05 0.77 0.35 -0.55 8.43 8.95 1nbwA1 GLY 360 HA2 -0.04 0.16 1.00 -0.51 4.01 4.62 1nbwA1 GLY 360 HA3 -0.04 0.02 0.34 -0.51 4.01 3.82 1nbwA1 MET 361 H -0.03 0.87 0.45 -0.55 8.47 9.21 1nbwA1 MET 361 HA -0.03 0.47 1.17 -0.75 4.52 5.38 1nbwA1 MET 361 HB2 -0.01 -0.09 -0.03 -0.04 2.15 1.98 1nbwA1 MET 361 HB3 -0.01 0.00 -0.11 -0.04 2.03 1.87 1nbwA1 MET 361 HG2 -0.03 0.07 -0.15 -0.04 2.63 2.48 1nbwA1 MET 361 HG3 -0.03 -0.03 -0.63 -0.04 2.56 1.83 1nbwA1 MET 361 HE3 -0.01 -0.01 -0.17 -0.04 2.10 1.87 1nbwA1 ALA 362 H -0.03 0.53 0.32 -0.55 8.40 8.68 1nbwA1 ALA 362 HA -0.02 0.31 1.13 -0.75 4.34 5.01 1nbwA1 ALA 362 HB3 -0.04 -0.02 0.02 -0.04 1.41 1.33 1nbwA1 ALA 363 H -0.00 0.50 0.34 -0.55 8.40 8.68 1nbwA1 ALA 363 HA 0.00 0.33 1.11 -0.75 4.34 5.03 1nbwA1 ALA 363 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.33 1nbwA1 MET 364 H 0.01 0.57 0.30 -0.55 8.47 8.81 1nbwA1 MET 364 HA 0.01 0.28 1.01 -0.75 4.52 5.07 1nbwA1 MET 364 HB2 0.02 -0.08 -0.27 -0.04 2.15 1.78 1nbwA1 MET 364 HB3 0.02 -0.02 -0.08 -0.04 2.03 1.91 1nbwA1 MET 364 HG2 0.02 0.03 -0.28 -0.04 2.63 2.35 1nbwA1 MET 364 HG3 0.05 0.03 -0.48 -0.04 2.56 2.12 1nbwA1 MET 364 HE3 0.07 -0.03 -0.27 -0.04 2.10 1.83 1nbwA1 VAL 365 H 0.00 0.85 0.30 -0.55 8.24 8.85 1nbwA1 VAL 365 HA 0.01 0.11 1.07 -0.75 4.13 4.56 1nbwA1 VAL 365 HB -0.00 -0.04 0.09 -0.04 2.12 2.12 1nbwA1 VAL 365 HG13 0.00 0.07 -0.12 -0.04 0.97 0.88 1nbwA1 VAL 365 HG23 0.01 -0.02 -0.25 -0.04 0.95 0.66 1nbwA1 LYS 366 H -0.01 0.23 0.17 -0.55 8.42 8.25 1nbwA1 LYS 366 HA -0.07 0.16 0.99 -0.75 4.32 4.65 1nbwA1 LYS 366 HB2 -0.15 -0.05 -0.06 -0.04 1.87 1.57 1nbwA1 LYS 366 HB3 -0.08 0.03 0.08 -0.04 1.79 1.77 1nbwA1 LYS 366 HG2 -0.12 0.04 -0.63 -0.04 1.46 0.71 1nbwA1 LYS 366 HG3 -0.25 0.03 -0.15 -0.04 1.46 1.05 1nbwA1 LYS 366 HD2 -0.67 -0.04 -0.10 -0.04 1.69 0.84 1nbwA1 LYS 366 HD3 -0.14 0.04 -0.09 -0.04 1.68 1.44 1nbwA1 LYS 366 HE2 -0.10 -0.00 -0.15 -0.04 2.99 2.70 1nbwA1 LYS 366 HE3 -0.22 -0.05 -0.08 -0.04 2.99 2.60 1nbwA1 ALA 367 H -0.06 0.82 0.17 -0.55 8.40 8.78 1nbwA1 ALA 367 HA -0.05 0.12 0.51 -0.75 4.34 4.17 1nbwA1 ALA 367 HB3 -0.06 -0.01 0.12 -0.04 1.41 1.42 1nbwA1 ASP 368 H -0.02 0.39 0.17 -0.55 8.40 8.39 1nbwA1 ASP 368 HA -0.03 -0.05 0.35 -0.75 4.63 4.14 1nbwA1 ASP 368 HB2 0.01 0.04 0.25 -0.04 2.71 2.97 1nbwA1 ASP 368 HB3 0.00 0.01 0.13 -0.04 2.70 2.80 1nbwA1 ARG 369 H -0.03 0.10 0.33 -0.55 8.46 8.31 1nbwA1 ARG 369 HA -0.00 0.13 0.63 -0.75 4.34 4.34 1nbwA1 ARG 369 HB2 -0.03 0.02 -0.87 -0.04 1.90 0.97 1nbwA1 ARG 369 HB3 -0.02 -0.74 0.24 -0.04 1.80 1.23 1nbwA1 ARG 369 HG2 0.00 -0.15 0.12 -0.04 1.67 1.60 1nbwA1 ARG 369 HG3 0.00 0.24 0.08 -0.04 1.67 1.95 1nbwA1 ARG 369 HD2 -0.09 0.02 -0.04 -0.04 3.22 3.07 1nbwA1 ARG 369 HD3 -0.04 -0.12 0.04 -0.04 3.22 3.06 1nbwA1 LEU 370 H -0.02 0.16 0.18 -0.55 8.37 8.14 1nbwA1 LEU 370 HA -0.01 0.02 0.31 -0.75 4.35 3.92 1nbwA1 LEU 370 HB2 0.00 0.30 0.62 -0.04 1.64 2.52 1nbwA1 LEU 370 HB3 0.00 -0.08 0.29 -0.04 1.64 1.81 1nbwA1 LEU 370 HG -0.01 -0.06 -0.50 -0.04 1.64 1.03 1nbwA1 LEU 370 HD13 0.01 -0.04 0.06 -0.04 0.93 0.92 1nbwA1 LEU 370 HD23 -0.01 -0.04 -0.08 -0.04 0.89 0.73 1nbwA1 GLN 371 H -0.01 0.08 0.05 -0.55 8.47 8.05 1nbwA1 GLN 371 HA 0.01 0.11 0.93 -0.75 4.36 4.66 1nbwA1 GLN 371 HB2 0.01 -0.00 -0.06 -0.04 2.15 2.07 1nbwA1 GLN 371 HB3 0.02 0.07 0.18 -0.04 2.02 2.26 1nbwA1 GLN 371 HG2 0.03 0.04 0.00 -0.04 2.40 2.43 1nbwA1 GLN 371 HG3 0.02 -0.01 -0.01 -0.04 2.39 2.35 1nbwA1 GLN 371 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 1nbwA1 GLN 371 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 1nbwA1 MET 372 H 0.01 -0.35 0.22 -0.55 8.47 7.79 1nbwA1 MET 372 HA 0.01 0.09 0.36 -0.75 4.52 4.23 1nbwA1 MET 372 HB2 0.01 0.01 0.15 -0.04 2.15 2.27 1nbwA1 MET 372 HB3 0.01 0.28 0.43 -0.04 2.03 2.72 1nbwA1 MET 372 HG2 -0.01 -0.31 -0.70 -0.04 2.63 1.58 1nbwA1 MET 372 HG3 -0.00 -0.01 -0.25 -0.04 2.56 2.25 1nbwA1 MET 372 HE3 -0.01 0.02 0.00 -0.04 2.10 2.07 1nbwA1 GLN 373 H 0.00 -0.32 0.11 -0.55 8.47 7.72 1nbwA1 GLN 373 HA -0.00 -0.05 0.33 -0.75 4.36 3.89 1nbwA1 GLN 373 HB2 -0.00 0.07 -0.05 -0.04 2.15 2.13 1nbwA1 GLN 373 HB3 -0.00 -0.07 0.10 -0.04 2.02 2.01 1nbwA1 GLN 373 HG2 0.00 0.10 0.15 -0.04 2.40 2.61 1nbwA1 GLN 373 HG3 0.00 -0.07 0.15 -0.04 2.39 2.44 1nbwA1 GLN 373 HE21 0.00 -0.01 0.09 -0.04 6.97 7.01 1nbwA1 GLN 373 HE22 0.00 0.02 0.16 -0.04 7.69 7.84 1nbwA1 VAL 374 H -0.00 -0.05 0.04 -0.55 8.24 7.68 1nbwA1 VAL 374 HA -0.00 0.16 0.63 -0.75 4.13 4.16 1nbwA1 VAL 374 HB -0.00 -0.06 0.01 -0.04 2.12 2.03 1nbwA1 VAL 374 HG13 0.00 0.16 0.10 -0.04 0.97 1.19 1nbwA1 VAL 374 HG23 -0.00 -0.09 -0.11 -0.04 0.95 0.71 1nbwA1 ILE 375 H -0.00 0.25 0.04 -0.55 8.25 7.99 1nbwA1 ILE 375 HA -0.00 0.06 0.25 -0.75 4.18 3.74 1nbwA1 ILE 375 HB -0.00 -0.05 -0.01 -0.04 1.89 1.79 1nbwA1 ILE 375 HG12 -0.00 -0.01 -0.19 -0.04 1.49 1.25 1nbwA1 ILE 375 HG13 -0.00 0.04 -0.11 -0.04 1.21 1.10 1nbwA1 ILE 375 HG23 -0.00 0.03 -0.24 -0.04 0.93 0.67 1nbwA1 ILE 375 HD13 0.00 0.02 -0.17 -0.04 0.88 0.69 1nbwA1 ALA 376 H -0.01 -0.02 -0.32 -0.55 8.40 7.51 1nbwA1 ALA 376 HA -0.02 0.06 0.35 -0.75 4.34 3.97 1nbwA1 ALA 376 HB3 -0.02 0.02 0.06 -0.04 1.41 1.42 1nbwA1 ARG 377 H -0.01 0.18 0.08 -0.55 8.46 8.16 1nbwA1 ARG 377 HA -0.02 0.08 0.46 -0.75 4.34 4.11 1nbwA1 ARG 377 HB2 -0.01 0.03 0.12 -0.04 1.90 2.00 1nbwA1 ARG 377 HB3 -0.01 0.04 0.03 -0.04 1.80 1.82 1nbwA1 ARG 377 HG2 -0.01 0.05 0.06 -0.04 1.67 1.72 1nbwA1 ARG 377 HG3 -0.01 -0.11 0.09 -0.04 1.67 1.60 1nbwA1 ARG 377 HD2 -0.01 0.02 0.03 -0.04 3.22 3.22 1nbwA1 ARG 377 HD3 -0.01 0.04 0.02 -0.04 3.22 3.23 1nbwA1 GLU 378 H -0.01 0.32 -0.27 -0.55 8.60 8.09 1nbwA1 GLU 378 HA -0.01 0.10 0.45 -0.75 4.29 4.08 1nbwA1 GLU 378 HB2 -0.00 0.00 -0.01 -0.04 2.09 2.04 1nbwA1 GLU 378 HB3 -0.00 -0.03 -0.12 -0.04 1.99 1.79 1nbwA1 GLU 378 HG2 -0.00 0.02 -0.09 -0.04 2.34 2.23 1nbwA1 GLU 378 HG3 -0.00 0.03 0.08 -0.04 2.34 2.41 1nbwA1 LEU 379 H -0.01 0.41 -0.47 -0.55 8.37 7.75 1nbwA1 LEU 379 HA -0.01 0.01 0.52 -0.75 4.35 4.12 1nbwA1 LEU 379 HB2 -0.01 0.40 0.22 -0.04 1.64 2.21 1nbwA1 LEU 379 HB3 -0.02 0.04 0.12 -0.04 1.64 1.74 1nbwA1 LEU 379 HG -0.01 -0.10 -0.05 -0.04 1.64 1.45 1nbwA1 LEU 379 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.72 1nbwA1 LEU 379 HD23 -0.01 0.00 -0.11 -0.04 0.89 0.74 1nbwA1 SER 380 H -0.02 0.50 0.13 -0.55 8.46 8.52 1nbwA1 SER 380 HA -0.03 0.09 0.35 -0.75 4.49 4.15 1nbwA1 SER 380 HB2 -0.03 0.10 0.16 -0.04 3.95 4.14 1nbwA1 SER 380 HB3 -0.04 -0.08 0.19 -0.04 3.93 3.96 1nbwA1 ALA 381 H -0.01 0.12 -0.90 -0.55 8.40 7.06 1nbwA1 ALA 381 HA -0.01 0.09 0.52 -0.75 4.34 4.18 1nbwA1 ALA 381 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 1nbwA1 ARG 382 H -0.01 0.37 0.02 -0.55 8.46 8.29 1nbwA1 ARG 382 HA -0.00 0.05 0.43 -0.75 4.34 4.06 1nbwA1 ARG 382 HB2 -0.00 0.05 0.06 -0.04 1.90 1.96 1nbwA1 ARG 382 HB3 0.00 -0.05 0.09 -0.04 1.80 1.80 1nbwA1 ARG 382 HG2 -0.00 -0.05 0.06 -0.04 1.67 1.64 1nbwA1 ARG 382 HG3 -0.00 0.31 0.20 -0.04 1.67 2.13 1nbwA1 ARG 382 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1nbwA1 ARG 382 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 1nbwA1 LEU 383 H -0.01 0.23 -0.46 -0.55 8.37 7.58 1nbwA1 LEU 383 HA -0.00 0.16 0.80 -0.75 4.35 4.55 1nbwA1 LEU 383 HB2 -0.01 0.01 -0.11 -0.04 1.64 1.49 1nbwA1 LEU 383 HB3 -0.01 0.04 -0.07 -0.04 1.64 1.56 1nbwA1 LEU 383 HG -0.00 0.00 -0.16 -0.04 1.64 1.44 1nbwA1 LEU 383 HD13 -0.00 -0.03 -0.15 -0.04 0.93 0.71 1nbwA1 LEU 383 HD23 0.00 0.02 -0.15 -0.04 0.89 0.73 1nbwA1 GLN 384 H -0.01 0.22 -0.29 -0.55 8.47 7.84 1nbwA1 GLN 384 HA -0.01 0.06 0.40 -0.75 4.36 4.05 1nbwA1 GLN 384 HB2 -0.01 0.14 -0.20 -0.04 2.15 2.04 1nbwA1 GLN 384 HB3 -0.01 -0.07 0.23 -0.04 2.02 2.13 1nbwA1 GLN 384 HG2 -0.01 0.10 -0.13 -0.04 2.40 2.32 1nbwA1 GLN 384 HG3 -0.00 -0.08 -0.03 -0.04 2.39 2.24 1nbwA1 GLN 384 HE21 -0.01 -0.13 0.07 -0.04 6.97 6.86 1nbwA1 GLN 384 HE22 -0.01 0.27 0.13 -0.04 7.69 8.05 1nbwA1 THR 385 H -0.02 0.24 0.00 -0.55 8.28 7.95 1nbwA1 THR 385 HA -0.03 0.14 0.63 -0.75 4.39 4.38 1nbwA1 THR 385 HB -0.03 0.24 -0.07 -0.04 4.32 4.42 1nbwA1 THR 385 HG23 -0.02 -0.06 -0.38 -0.04 1.22 0.72 1nbwA1 GLU 386 H -0.05 0.32 0.16 -0.55 8.60 8.48 1nbwA1 GLU 386 HA -0.06 -0.01 0.48 -0.75 4.29 3.94 1nbwA1 GLU 386 HB2 -0.06 0.04 0.17 -0.04 2.09 2.20 1nbwA1 GLU 386 HB3 -0.09 0.09 0.25 -0.04 1.99 2.20 1nbwA1 GLU 386 HG2 -0.14 -0.07 -0.21 -0.04 2.34 1.89 1nbwA1 GLU 386 HG3 -0.07 -0.02 0.02 -0.04 2.34 2.22 1nbwA1 VAL 387 H -0.08 0.19 0.21 -0.55 8.24 8.01 1nbwA1 VAL 387 HA -0.14 0.21 0.98 -0.75 4.13 4.42 1nbwA1 VAL 387 HB -0.06 -0.04 0.17 -0.04 2.12 2.15 1nbwA1 VAL 387 HG13 -0.05 -0.03 -0.13 -0.04 0.97 0.72 1nbwA1 VAL 387 HG23 -0.05 0.05 -0.11 -0.04 0.95 0.80 1nbwA1 VAL 388 H -0.32 0.91 0.36 -0.55 8.24 8.63 1nbwA1 VAL 388 HA -0.12 0.13 1.00 -0.75 4.13 4.39 1nbwA1 VAL 388 HB -0.74 -0.02 0.08 -0.04 2.12 1.41 1nbwA1 VAL 388 HG13 -0.01 0.04 -0.10 -0.04 0.97 0.85 1nbwA1 VAL 388 HG23 -0.28 0.01 -0.13 -0.04 0.95 0.50 1nbwA1 VAL 389 H -0.04 0.16 0.19 -0.55 8.24 8.00 1nbwA1 VAL 389 HA -0.01 0.04 0.62 -0.75 4.13 4.03 1nbwA1 VAL 389 HB -0.00 0.01 0.20 -0.04 2.12 2.29 1nbwA1 VAL 389 HG13 0.01 0.05 0.01 -0.04 0.97 1.00 1nbwA1 VAL 389 HG23 -0.01 -0.01 0.10 -0.04 0.95 0.98 1nbwA1 GLY 390 H 0.04 0.60 0.36 -0.55 8.43 8.89 1nbwA1 GLY 390 HA2 0.12 0.04 0.36 -0.51 4.01 4.03 1nbwA1 GLY 390 HA3 0.08 -0.04 0.21 -0.51 4.01 3.75 1nbwA1 GLY 391 H 0.05 0.06 0.03 -0.55 8.43 8.02 1nbwA1 GLY 391 HA2 0.02 0.17 0.38 -0.51 4.01 4.07 1nbwA1 GLY 391 HA3 0.02 0.01 0.33 -0.51 4.01 3.86 1nbwA1 VAL 392 H 0.01 0.16 0.11 -0.55 8.24 7.97 1nbwA1 VAL 392 HA 0.02 0.10 0.42 -0.75 4.13 3.92 1nbwA1 VAL 392 HB 0.01 -0.04 0.16 -0.04 2.12 2.22 1nbwA1 VAL 392 HG13 0.02 -0.04 -0.05 -0.04 0.97 0.86 1nbwA1 VAL 392 HG23 0.01 0.05 0.09 -0.04 0.95 1.07 1nbwA1 GLU 393 H 0.02 0.23 0.19 -0.55 8.60 8.50 1nbwA1 GLU 393 HA 0.02 0.08 0.27 -0.75 4.29 3.91 1nbwA1 GLU 393 HB2 0.03 0.10 0.10 -0.04 2.09 2.28 1nbwA1 GLU 393 HB3 0.04 -0.00 0.09 -0.04 1.99 2.08 1nbwA1 GLU 393 HG2 0.04 0.00 -0.25 -0.04 2.34 2.08 1nbwA1 GLU 393 HG3 0.03 -0.04 -0.05 -0.04 2.34 2.24 1nbwA1 ALA 394 H 0.03 0.14 -0.21 -0.55 8.40 7.81 1nbwA1 ALA 394 HA 0.01 0.03 0.34 -0.75 4.34 3.97 1nbwA1 ALA 394 HB3 0.01 0.05 -0.06 -0.04 1.41 1.36 1nbwA1 ASN 395 H 0.01 0.20 -0.34 -0.55 8.53 7.86 1nbwA1 ASN 395 HA -0.00 0.09 0.39 -0.75 4.76 4.48 1nbwA1 ASN 395 HB2 0.00 0.12 0.07 -0.04 2.88 3.03 1nbwA1 ASN 395 HB3 -0.01 0.04 -0.02 -0.04 2.79 2.76 1nbwA1 ASN 395 HD21 -0.00 0.04 0.04 -0.04 7.03 7.07 1nbwA1 ASN 395 HD22 -0.00 0.05 0.02 -0.04 7.74 7.76 1nbwA1 MET 396 H 0.00 0.41 -0.23 -0.55 8.47 8.10 1nbwA1 MET 396 HA -0.01 0.09 0.35 -0.75 4.52 4.19 1nbwA1 MET 396 HB2 0.01 0.06 0.03 -0.04 2.15 2.21 1nbwA1 MET 396 HB3 0.00 0.01 -0.04 -0.04 2.03 1.96 1nbwA1 MET 396 HG2 0.01 0.12 -0.31 -0.04 2.63 2.41 1nbwA1 MET 396 HG3 0.02 -0.01 -0.22 -0.04 2.56 2.30 1nbwA1 MET 396 HE3 -0.01 0.02 -0.24 -0.04 2.10 1.82 1nbwA1 ALA 397 H 0.00 0.54 -0.22 -0.55 8.40 8.17 1nbwA1 ALA 397 HA -0.00 -0.11 0.15 -0.75 4.34 3.63 1nbwA1 ALA 397 HB3 0.00 0.02 -0.01 -0.04 1.41 1.38 1nbwA1 ILE 398 H -0.01 0.57 -0.18 -0.55 8.25 8.09 1nbwA1 ILE 398 HA -0.01 0.01 0.28 -0.75 4.18 3.71 1nbwA1 ILE 398 HB -0.01 0.10 0.09 -0.04 1.89 2.02 1nbwA1 ILE 398 HG12 -0.01 0.11 -0.04 -0.04 1.49 1.52 1nbwA1 ILE 398 HG13 -0.01 -0.00 -0.19 -0.04 1.21 0.97 1nbwA1 ILE 398 HG23 -0.02 0.01 -0.25 -0.04 0.93 0.63 1nbwA1 ILE 398 HD13 -0.01 -0.02 -0.28 -0.04 0.88 0.53 1nbwA1 ALA 399 H -0.02 0.50 -0.23 -0.55 8.40 8.10 1nbwA1 ALA 399 HA -0.03 0.06 0.30 -0.75 4.34 3.92 1nbwA1 ALA 399 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 1nbwA1 GLY 400 H -0.02 0.39 -0.31 -0.55 8.43 7.95 1nbwA1 GLY 400 HA2 -0.02 0.04 0.41 -0.51 4.01 3.93 1nbwA1 GLY 400 HA3 -0.01 0.16 0.38 -0.51 4.01 4.03 1nbwA1 ALA 401 H -0.02 0.55 -0.17 -0.55 8.40 8.22 1nbwA1 ALA 401 HA -0.02 -0.07 0.36 -0.75 4.34 3.86 1nbwA1 ALA 401 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 1nbwA1 LEU 402 H -0.03 0.54 -0.32 -0.55 8.37 8.01 1nbwA1 LEU 402 HA -0.07 0.04 0.22 -0.75 4.35 3.79 1nbwA1 LEU 402 HB2 -0.04 0.15 0.01 -0.04 1.64 1.72 1nbwA1 LEU 402 HB3 -0.06 -0.01 0.02 -0.04 1.64 1.55 1nbwA1 LEU 402 HG -0.04 0.13 -0.07 -0.04 1.64 1.63 1nbwA1 LEU 402 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.72 1nbwA1 LEU 402 HD23 -0.08 -0.01 -0.16 -0.04 0.89 0.61 1nbwA1 THR 403 H -0.03 0.31 -0.83 -0.55 8.28 7.18 1nbwA1 THR 403 HA -0.04 0.17 0.55 -0.75 4.39 4.32 1nbwA1 THR 403 HB -0.03 -0.07 0.21 -0.04 4.32 4.39 1nbwA1 THR 403 HG23 -0.03 0.05 0.00 -0.04 1.22 1.19 1nbwA1 THR 404 H -0.04 0.53 -0.35 -0.55 8.28 7.87 1nbwA1 THR 404 HA -0.02 0.17 0.53 -0.75 4.39 4.31 1nbwA1 THR 404 HB -0.03 0.10 0.02 -0.04 4.32 4.37 1nbwA1 THR 404 HG23 -0.01 0.06 -0.16 -0.04 1.22 1.07 1nbwA1 PRO 405 HA -0.04 0.03 0.44 -0.51 4.44 4.36 1nbwA1 PRO 405 HB2 -0.01 0.00 0.06 -0.04 2.28 2.29 1nbwA1 PRO 405 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 1nbwA1 PRO 405 HG2 -0.01 0.03 0.12 -0.04 2.03 2.12 1nbwA1 PRO 405 HG3 -0.02 0.08 0.06 -0.04 2.03 2.10 1nbwA1 PRO 405 HD2 -0.01 0.05 0.24 -0.04 3.68 3.92 1nbwA1 PRO 405 HD3 -0.02 0.16 0.38 -0.04 3.65 4.13 1nbwA1 GLY 406 H -0.05 0.13 0.16 -0.55 8.43 8.12 1nbwA1 GLY 406 HA2 -0.03 -0.03 0.31 -0.51 4.01 3.76 1nbwA1 GLY 406 HA3 0.01 0.09 0.47 -0.51 4.01 4.07 1nbwA1 CYS 407 H -0.16 0.32 -0.19 -0.55 8.50 7.92 1nbwA1 CYS 407 HA -1.13 0.23 0.90 -0.75 4.58 3.82 1nbwA1 CYS 407 HB2 -0.21 -0.07 -0.03 -0.04 2.97 2.62 1nbwA1 CYS 407 HB3 -0.06 0.01 -0.25 -0.04 2.97 2.63 1nbwA1 ALA 408 H -1.06 0.33 0.12 -0.55 8.40 7.24 1nbwA1 ALA 408 HA -0.22 0.02 0.34 -0.75 4.34 3.72 1nbwA1 ALA 408 HB3 -0.26 0.05 -0.04 -0.04 1.41 1.12 1nbwA1 ALA 409 H -0.07 0.09 0.08 -0.55 8.40 7.96 1nbwA1 ALA 409 HA 0.03 -0.02 0.23 -0.75 4.34 3.83 1nbwA1 ALA 409 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1nbwA1 PRO 410 HA 0.03 0.20 0.42 -0.51 4.44 4.57 1nbwA1 PRO 410 HB2 0.03 -0.00 0.07 -0.04 2.28 2.34 1nbwA1 PRO 410 HB3 0.03 -0.13 -0.10 -0.04 2.02 1.78 1nbwA1 PRO 410 HG2 0.07 -0.31 0.30 -0.04 2.03 2.06 1nbwA1 PRO 410 HG3 0.04 0.19 0.22 -0.04 2.03 2.44 1nbwA1 PRO 410 HD2 0.10 0.16 0.46 -0.04 3.68 4.36 1nbwA1 PRO 410 HD3 0.04 0.03 0.24 -0.04 3.65 3.92 1nbwA1 LEU 411 H 0.03 0.30 0.34 -0.55 8.37 8.50 1nbwA1 LEU 411 HA 0.10 0.32 1.02 -0.75 4.35 5.03 1nbwA1 LEU 411 HB2 0.06 0.34 -0.26 -0.04 1.64 1.75 1nbwA1 LEU 411 HB3 0.01 -0.15 -0.13 -0.04 1.64 1.33 1nbwA1 LEU 411 HG 0.06 0.13 -0.17 -0.04 1.64 1.62 1nbwA1 LEU 411 HD13 -0.05 -0.02 -0.30 -0.04 0.93 0.52 1nbwA1 LEU 411 HD23 0.00 -0.05 -0.57 -0.04 0.89 0.23 1nbwA1 ALA 412 H 0.04 0.76 0.45 -0.55 8.40 9.10 1nbwA1 ALA 412 HA -0.00 0.25 1.12 -0.75 4.34 4.96 1nbwA1 ALA 412 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.35 1nbwA1 ILE 413 H -0.01 0.60 0.32 -0.55 8.25 8.61 1nbwA1 ILE 413 HA -0.00 0.31 1.07 -0.75 4.18 4.80 1nbwA1 ILE 413 HB -0.01 0.05 -0.05 -0.04 1.89 1.84 1nbwA1 ILE 413 HG12 -0.01 -0.08 -0.38 -0.04 1.49 0.98 1nbwA1 ILE 413 HG13 -0.01 0.16 -0.09 -0.04 1.21 1.23 1nbwA1 ILE 413 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1nbwA1 ILE 413 HD13 -0.01 -0.05 -0.15 -0.04 0.88 0.64 1nbwA1 LEU 414 H -0.02 0.58 0.24 -0.55 8.37 8.63 1nbwA1 LEU 414 HA -0.02 0.32 1.12 -0.75 4.35 5.01 1nbwA1 LEU 414 HB2 -0.02 -0.00 0.06 -0.04 1.64 1.63 1nbwA1 LEU 414 HB3 -0.01 -0.02 -0.13 -0.04 1.64 1.44 1nbwA1 LEU 414 HG -0.01 0.02 -0.18 -0.04 1.64 1.42 1nbwA1 LEU 414 HD13 -0.01 -0.04 -0.35 -0.04 0.93 0.48 1nbwA1 LEU 414 HD23 -0.00 0.02 -0.12 -0.04 0.89 0.74 1nbwA1 ASP 415 H -0.01 0.88 0.31 -0.55 8.40 9.03 1nbwA1 ASP 415 HA -0.02 0.09 0.48 -0.75 4.63 4.43 1nbwA1 ASP 415 HB2 0.01 0.04 -0.02 -0.04 2.71 2.70 1nbwA1 ASP 415 HB3 0.02 -0.09 0.23 -0.04 2.70 2.82 1nbwA1 LEU 416 H -0.07 0.86 0.30 -0.55 8.37 8.91 1nbwA1 LEU 416 HA 0.06 0.13 0.73 -0.75 4.35 4.52 1nbwA1 LEU 416 HB2 -0.30 -0.12 0.12 -0.04 1.64 1.30 1nbwA1 LEU 416 HB3 -0.85 0.01 0.00 -0.04 1.64 0.76 1nbwA1 LEU 416 HG -0.17 0.15 0.02 -0.04 1.64 1.60 1nbwA1 LEU 416 HD13 -0.52 0.01 -0.17 -0.04 0.93 0.21 1nbwA1 LEU 416 HD23 -0.06 -0.01 -0.26 -0.04 0.89 0.52 1nbwA1 GLY 417 H 0.12 0.60 0.22 -0.55 8.43 8.83 1nbwA1 GLY 417 HA2 0.05 0.02 0.69 -0.51 4.01 4.25 1nbwA1 GLY 417 HA3 0.07 -0.02 0.42 -0.51 4.01 3.96 1nbwA1 ALA 418 H 0.05 0.11 0.21 -0.55 8.40 8.23 1nbwA1 ALA 418 HA 0.08 0.08 0.87 -0.75 4.34 4.61 1nbwA1 ALA 418 HB3 0.03 0.05 0.10 -0.04 1.41 1.55 1nbwA1 GLY 419 H 0.04 0.06 0.15 -0.55 8.43 8.13 1nbwA1 GLY 419 HA2 0.01 0.12 0.59 -0.51 4.01 4.22 1nbwA1 GLY 419 HA3 0.02 0.12 0.28 -0.51 4.01 3.92 1nbwA1 SER 420 H 0.06 -0.00 -0.13 -0.55 8.46 7.84 1nbwA1 SER 420 HA 0.04 0.14 0.19 -0.75 4.49 4.10 1nbwA1 SER 420 HB2 0.07 0.38 -0.03 -0.04 3.95 4.33 1nbwA1 SER 420 HB3 0.04 0.07 -0.40 -0.04 3.93 3.60 1nbwA1 THR 421 H 0.06 0.65 -0.01 -0.55 8.28 8.43 1nbwA1 THR 421 HA 0.13 0.17 0.95 -0.75 4.39 4.88 1nbwA1 THR 421 HB 0.07 0.02 0.04 -0.04 4.32 4.41 1nbwA1 THR 421 HG23 0.10 -0.01 -0.26 -0.04 1.22 1.02 1nbwA1 ASP 422 H 0.05 0.41 0.25 -0.55 8.40 8.56 1nbwA1 ASP 422 HA -0.06 0.32 1.10 -0.75 4.63 5.23 1nbwA1 ASP 422 HB2 0.04 -0.11 0.09 -0.04 2.71 2.69 1nbwA1 ASP 422 HB3 -0.03 0.07 0.09 -0.04 2.70 2.79 1nbwA1 ALA 423 H -0.22 0.81 0.46 -0.55 8.40 8.90 1nbwA1 ALA 423 HA -0.05 0.34 1.10 -0.75 4.34 4.97 1nbwA1 ALA 423 HB3 -0.05 0.01 -0.12 -0.04 1.41 1.21 1nbwA1 ALA 424 H -0.04 0.55 0.37 -0.55 8.40 8.74 1nbwA1 ALA 424 HA -0.04 0.21 0.98 -0.75 4.34 4.73 1nbwA1 ALA 424 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.42 1nbwA1 ILE 425 H -0.02 0.74 0.38 -0.55 8.25 8.80 1nbwA1 ILE 425 HA -0.01 0.30 1.15 -0.75 4.18 4.87 1nbwA1 ILE 425 HB -0.02 -0.07 -0.01 -0.04 1.89 1.75 1nbwA1 ILE 425 HG12 -0.02 0.04 -0.18 -0.04 1.49 1.29 1nbwA1 ILE 425 HG13 -0.03 -0.23 -0.85 -0.04 1.21 0.06 1nbwA1 ILE 425 HG23 -0.01 0.02 -0.22 -0.04 0.93 0.68 1nbwA1 ILE 425 HD13 -0.03 0.00 -0.25 -0.04 0.88 0.56 1nbwA1 VAL 426 H 0.00 0.72 0.34 -0.55 8.24 8.75 1nbwA1 VAL 426 HA -0.00 0.24 0.97 -0.75 4.13 4.58 1nbwA1 VAL 426 HB -0.01 -0.07 -0.07 -0.04 2.12 1.94 1nbwA1 VAL 426 HG13 0.00 0.05 0.16 -0.04 0.97 1.14 1nbwA1 VAL 426 HG23 -0.01 0.06 -0.19 -0.04 0.95 0.77 1nbwA1 ASN 427 H -0.00 0.83 0.21 -0.55 8.53 9.02 1nbwA1 ASN 427 HA 0.00 0.16 0.41 -0.75 4.76 4.58 1nbwA1 ASN 427 HB2 -0.00 -0.02 0.26 -0.04 2.88 3.08 1nbwA1 ASN 427 HB3 0.00 -0.43 0.14 -0.04 2.79 2.45 1nbwA1 ASN 427 HD21 -0.00 0.16 0.08 -0.04 7.03 7.22 1nbwA1 ASN 427 HD22 0.00 -0.12 0.18 -0.04 7.74 7.76 1nbwA1 ALA 428 H 0.01 0.20 0.23 -0.55 8.40 8.29 1nbwA1 ALA 428 HA 0.02 0.19 0.57 -0.75 4.34 4.36 1nbwA1 ALA 428 HB3 0.01 0.04 0.15 -0.04 1.41 1.57 1nbwA1 GLU 429 H 0.00 -0.06 -0.05 -0.55 8.60 7.95 1nbwA1 GLU 429 HA 0.00 0.22 0.57 -0.75 4.29 4.33 1nbwA1 GLU 429 HB2 0.00 -0.08 0.10 -0.04 2.09 2.07 1nbwA1 GLU 429 HB3 0.00 0.02 0.03 -0.04 1.99 2.00 1nbwA1 GLU 429 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 1nbwA1 GLU 429 HG3 0.00 0.05 0.05 -0.04 2.34 2.40 1nbwA1 GLY 430 H 0.00 0.13 -0.70 -0.55 8.43 7.31 1nbwA1 GLY 430 HA2 -0.00 0.09 0.15 -0.51 4.01 3.74 1nbwA1 GLY 430 HA3 -0.00 0.20 0.57 -0.51 4.01 4.26 1nbwA1 GLN 431 H -0.00 -0.05 -0.13 -0.55 8.47 7.74 1nbwA1 GLN 431 HA -0.00 0.16 0.68 -0.75 4.36 4.45 1nbwA1 GLN 431 HB2 -0.00 0.05 0.01 -0.04 2.15 2.17 1nbwA1 GLN 431 HB3 -0.00 -0.06 0.07 -0.04 2.02 1.98 1nbwA1 GLN 431 HG2 -0.00 0.02 -0.28 -0.04 2.40 2.09 1nbwA1 GLN 431 HG3 -0.00 -0.01 0.06 -0.04 2.39 2.40 1nbwA1 GLN 431 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 1nbwA1 GLN 431 HE22 -0.00 -0.00 -0.09 -0.04 7.69 7.55 1nbwA1 ILE 432 H -0.00 0.17 0.22 -0.55 8.25 8.08 1nbwA1 ILE 432 HA -0.01 0.47 1.15 -0.75 4.18 5.04 1nbwA1 ILE 432 HB -0.00 -0.07 0.14 -0.04 1.89 1.92 1nbwA1 ILE 432 HG12 -0.01 0.03 -0.13 -0.04 1.49 1.34 1nbwA1 ILE 432 HG13 -0.01 0.11 -0.13 -0.04 1.21 1.15 1nbwA1 ILE 432 HG23 -0.00 -0.03 -0.31 -0.04 0.93 0.55 1nbwA1 ILE 432 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 1nbwA1 THR 433 H -0.01 0.75 0.42 -0.55 8.28 8.90 1nbwA1 THR 433 HA -0.00 0.17 0.99 -0.75 4.39 4.79 1nbwA1 THR 433 HB -0.01 0.05 0.04 -0.04 4.32 4.36 1nbwA1 THR 433 HG23 -0.00 0.00 -0.20 -0.04 1.22 0.98 1nbwA1 ALA 434 H -0.01 0.25 0.21 -0.55 8.40 8.30 1nbwA1 ALA 434 HA -0.08 0.30 1.14 -0.75 4.34 4.96 1nbwA1 ALA 434 HB3 -0.01 -0.03 0.05 -0.04 1.41 1.38 1nbwA1 VAL 435 H -0.23 0.68 0.35 -0.55 8.24 8.48 1nbwA1 VAL 435 HA -0.08 0.20 0.94 -0.75 4.13 4.44 1nbwA1 VAL 435 HB -0.09 -0.09 0.01 -0.04 2.12 1.91 1nbwA1 VAL 435 HG13 -0.03 0.02 -0.17 -0.04 0.97 0.75 1nbwA1 VAL 435 HG23 -0.04 0.04 -0.30 -0.04 0.95 0.60 1nbwA1 HIS 436 H 0.04 0.29 0.10 -0.55 8.41 8.29 1nbwA1 HIS 436 HA 0.01 0.11 0.97 -0.75 4.63 4.98 1nbwA1 HIS 436 HB2 0.01 0.05 0.07 -0.04 3.26 3.34 1nbwA1 HIS 436 HB3 0.01 -0.01 -0.11 -0.04 3.20 3.05 1nbwA1 HIS 436 HD2 0.01 0.09 -0.17 -0.04 6.97 6.85 1nbwA1 HIS 436 HE1 0.01 -0.07 -0.08 -0.04 7.75 7.56 1nbwA1 LEU 437 H 0.05 0.65 0.19 -0.55 8.37 8.72 1nbwA1 LEU 437 HA 0.04 0.19 0.95 -0.75 4.35 4.77 1nbwA1 LEU 437 HB2 0.03 0.02 0.04 -0.04 1.64 1.69 1nbwA1 LEU 437 HB3 0.01 0.08 0.01 -0.04 1.64 1.70 1nbwA1 LEU 437 HG 0.00 -0.09 -0.30 -0.04 1.64 1.22 1nbwA1 LEU 437 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.75 1nbwA1 LEU 437 HD23 0.01 0.04 -0.15 -0.04 0.89 0.75 1nbwA1 ALA 438 H 0.01 0.13 -0.02 -0.55 8.40 7.98 1nbwA1 ALA 438 HA 0.01 0.11 0.45 -0.75 4.34 4.16 1nbwA1 ALA 438 HB3 0.00 -0.02 -0.37 -0.04 1.41 0.98 1nbwA1 GLY 439 H -0.02 0.16 -0.07 -0.55 8.43 7.95 1nbwA1 GLY 439 HA2 -0.08 -0.12 0.28 -0.51 4.01 3.58 1nbwA1 GLY 439 HA3 -0.09 0.22 0.50 -0.51 4.01 4.13 1nbwA1 ALA 440 H -0.12 -0.03 -0.11 -0.55 8.40 7.59 1nbwA1 ALA 440 HA -0.57 0.21 0.27 -0.75 4.34 3.49 1nbwA1 ALA 440 HB3 0.13 0.07 -0.58 -0.04 1.41 1.00 1nbwA1 GLY 441 H 0.20 0.56 0.19 -0.55 8.43 8.83 1nbwA1 GLY 441 HA2 0.16 0.09 0.36 -0.51 4.01 4.11 1nbwA1 GLY 441 HA3 0.12 0.06 0.42 -0.51 4.01 4.10 1nbwA1 ASN 442 H 0.01 0.56 0.05 -0.55 8.53 8.61 1nbwA1 ASN 442 HA -0.00 0.07 0.42 -0.75 4.76 4.49 1nbwA1 ASN 442 HB2 -0.01 0.03 0.04 -0.04 2.88 2.91 1nbwA1 ASN 442 HB3 -0.01 0.01 -0.03 -0.04 2.79 2.72 1nbwA1 ASN 442 HD21 0.01 -0.02 -0.14 -0.04 7.03 6.84 1nbwA1 ASN 442 HD22 0.01 0.03 -0.19 -0.04 7.74 7.55 1nbwA1 MET 443 H -0.07 0.05 -0.27 -0.55 8.47 7.64 1nbwA1 MET 443 HA -0.05 0.04 0.31 -0.75 4.52 4.07 1nbwA1 MET 443 HB2 -0.07 -0.06 0.01 -0.04 2.15 1.99 1nbwA1 MET 443 HB3 -0.14 0.09 0.00 -0.04 2.03 1.94 1nbwA1 MET 443 HG2 -0.09 0.08 -0.34 -0.04 2.63 2.24 1nbwA1 MET 443 HG3 -0.06 -0.03 -0.11 -0.04 2.56 2.31 1nbwA1 MET 443 HE3 -0.05 0.01 -0.38 -0.04 2.10 1.64 1nbwA1 VAL 444 H -0.11 0.40 -0.29 -0.55 8.24 7.69 1nbwA1 VAL 444 HA -0.07 0.08 0.32 -0.75 4.13 3.70 1nbwA1 VAL 444 HB -0.01 0.11 0.08 -0.04 2.12 2.26 1nbwA1 VAL 444 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.71 1nbwA1 VAL 444 HG23 -0.20 0.08 -0.11 -0.04 0.95 0.68 1nbwA1 SER 445 H -0.02 0.42 -0.17 -0.55 8.46 8.15 1nbwA1 SER 445 HA -0.01 0.14 0.34 -0.75 4.49 4.21 1nbwA1 SER 445 HB2 -0.01 0.06 0.12 -0.04 3.95 4.08 1nbwA1 SER 445 HB3 -0.01 -0.07 -0.11 -0.04 3.93 3.70 1nbwA1 LEU 446 H -0.02 0.63 -0.07 -0.55 8.37 8.36 1nbwA1 LEU 446 HA -0.01 -0.03 0.32 -0.75 4.35 3.87 1nbwA1 LEU 446 HB2 -0.02 -0.03 0.04 -0.04 1.64 1.59 1nbwA1 LEU 446 HB3 -0.03 0.10 0.09 -0.04 1.64 1.76 1nbwA1 LEU 446 HG -0.03 0.03 -0.35 -0.04 1.64 1.25 1nbwA1 LEU 446 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.81 1nbwA1 LEU 446 HD23 -0.03 -0.02 -0.21 -0.04 0.89 0.58 1nbwA1 LEU 447 H -0.03 0.57 -0.34 -0.55 8.37 8.03 1nbwA1 LEU 447 HA -0.01 -0.04 0.34 -0.75 4.35 3.88 1nbwA1 LEU 447 HB2 -0.04 0.26 0.16 -0.04 1.64 1.98 1nbwA1 LEU 447 HB3 -0.01 0.08 -0.02 -0.04 1.64 1.64 1nbwA1 LEU 447 HG -0.01 0.00 -0.04 -0.04 1.64 1.56 1nbwA1 LEU 447 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.74 1nbwA1 LEU 447 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 1nbwA1 ILE 448 H -0.01 0.38 -0.38 -0.55 8.25 7.69 1nbwA1 ILE 448 HA 0.01 0.08 0.52 -0.75 4.18 4.04 1nbwA1 ILE 448 HB 0.00 0.06 0.15 -0.04 1.89 2.06 1nbwA1 ILE 448 HG12 0.01 0.00 -0.13 -0.04 1.49 1.33 1nbwA1 ILE 448 HG13 0.00 0.22 0.05 -0.04 1.21 1.44 1nbwA1 ILE 448 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 1nbwA1 ILE 448 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.77 1nbwA1 LYS 449 H -0.00 0.57 -0.01 -0.55 8.42 8.43 1nbwA1 LYS 449 HA 0.01 -0.04 0.33 -0.75 4.32 3.87 1nbwA1 LYS 449 HB2 0.00 -0.09 -0.01 -0.04 1.87 1.74 1nbwA1 LYS 449 HB3 -0.01 0.09 0.10 -0.04 1.79 1.93 1nbwA1 LYS 449 HG2 -0.00 0.08 -0.31 -0.04 1.46 1.19 1nbwA1 LYS 449 HG3 0.01 0.00 -0.23 -0.04 1.46 1.19 1nbwA1 LYS 449 HD2 0.00 -0.19 -0.38 -0.04 1.69 1.08 1nbwA1 LYS 449 HD3 -0.01 -0.02 -0.13 -0.04 1.68 1.49 1nbwA1 LYS 449 HE2 0.00 0.03 -0.62 -0.04 2.99 2.37 1nbwA1 LYS 449 HE3 -0.00 -0.12 -0.12 -0.04 2.99 2.70 1nbwA1 THR 450 H -0.00 0.53 -0.23 -0.55 8.28 8.04 1nbwA1 THR 450 HA -0.00 0.04 0.38 -0.75 4.39 4.05 1nbwA1 THR 450 HB 0.00 0.05 0.11 -0.04 4.32 4.44 1nbwA1 THR 450 HG23 -0.00 0.03 -0.24 -0.04 1.22 0.96 1nbwA1 GLU 451 H 0.03 0.39 -0.01 -0.55 8.60 8.46 1nbwA1 GLU 451 HA 0.07 0.33 0.60 -0.75 4.29 4.53 1nbwA1 GLU 451 HB2 0.07 -0.06 0.23 -0.04 2.09 2.29 1nbwA1 GLU 451 HB3 0.04 0.02 0.10 -0.04 1.99 2.12 1nbwA1 GLU 451 HG2 0.03 -0.01 -0.05 -0.04 2.34 2.28 1nbwA1 GLU 451 HG3 0.13 -0.01 0.09 -0.04 2.34 2.50 1nbwA1 LEU 452 H 0.02 0.33 -0.29 -0.55 8.37 7.89 1nbwA1 LEU 452 HA 0.02 0.12 0.69 -0.75 4.35 4.42 1nbwA1 LEU 452 HB2 0.02 0.09 0.00 -0.04 1.64 1.71 1nbwA1 LEU 452 HB3 0.02 -0.09 0.01 -0.04 1.64 1.54 1nbwA1 LEU 452 HG 0.02 0.03 -0.04 -0.04 1.64 1.61 1nbwA1 LEU 452 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 1nbwA1 LEU 452 HD23 0.02 0.01 -0.16 -0.04 0.89 0.72 1nbwA1 GLY 453 H 0.02 0.26 -0.30 -0.55 8.43 7.86 1nbwA1 GLY 453 HA2 0.01 0.07 0.36 -0.51 4.01 3.94 1nbwA1 GLY 453 HA3 0.02 0.00 0.46 -0.51 4.01 3.98 1nbwA1 LEU 454 H 0.01 0.38 0.09 -0.55 8.37 8.30 1nbwA1 LEU 454 HA 0.02 0.12 0.56 -0.75 4.35 4.30 1nbwA1 LEU 454 HB2 0.02 -0.06 -0.02 -0.04 1.64 1.53 1nbwA1 LEU 454 HB3 0.03 -0.12 0.01 -0.04 1.64 1.52 1nbwA1 LEU 454 HG 0.02 0.05 -0.13 -0.04 1.64 1.54 1nbwA1 LEU 454 HD13 0.02 -0.03 -0.23 -0.04 0.93 0.66 1nbwA1 LEU 454 HD23 0.03 0.02 -0.18 -0.04 0.89 0.73 1nbwA1 GLU 455 H 0.02 0.11 0.17 -0.55 8.60 8.36 1nbwA1 GLU 455 HA 0.01 0.18 0.47 -0.75 4.29 4.20 1nbwA1 GLU 455 HB2 0.02 -0.07 0.08 -0.04 2.09 2.08 1nbwA1 GLU 455 HB3 0.01 0.00 0.08 -0.04 1.99 2.05 1nbwA1 GLU 455 HG2 0.02 0.01 0.17 -0.04 2.34 2.50 1nbwA1 GLU 455 HG3 0.02 -0.00 0.08 -0.04 2.34 2.39 1nbwA1 ASP 456 H 0.02 0.10 0.02 -0.55 8.40 8.00 1nbwA1 ASP 456 HA 0.01 0.29 0.96 -0.75 4.63 5.14 1nbwA1 ASP 456 HB2 0.02 -0.09 0.09 -0.04 2.71 2.69 1nbwA1 ASP 456 HB3 0.02 0.15 -0.08 -0.04 2.70 2.74 1nbwA1 LEU 457 H 0.01 0.24 0.12 -0.55 8.37 8.19 1nbwA1 LEU 457 HA 0.00 0.13 0.34 -0.75 4.35 4.07 1nbwA1 LEU 457 HB2 0.01 0.01 0.14 -0.04 1.64 1.76 1nbwA1 LEU 457 HB3 0.00 0.02 -0.08 -0.04 1.64 1.54 1nbwA1 LEU 457 HG -0.00 0.07 0.01 -0.04 1.64 1.68 1nbwA1 LEU 457 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.88 1nbwA1 LEU 457 HD23 -0.00 -0.00 -0.10 -0.04 0.89 0.74 1nbwA1 SER 458 H 0.02 0.12 -0.13 -0.55 8.46 7.92 1nbwA1 SER 458 HA 0.02 0.07 0.33 -0.75 4.49 4.15 1nbwA1 SER 458 HB2 0.03 -0.03 0.04 -0.04 3.95 3.95 1nbwA1 SER 458 HB3 0.04 0.09 -0.03 -0.04 3.93 3.99 1nbwA1 LEU 459 H 0.03 0.13 -0.28 -0.55 8.37 7.71 1nbwA1 LEU 459 HA 0.04 0.07 0.36 -0.75 4.35 4.08 1nbwA1 LEU 459 HB2 0.07 -0.01 0.08 -0.04 1.64 1.74 1nbwA1 LEU 459 HB3 0.04 0.07 0.07 -0.04 1.64 1.78 1nbwA1 LEU 459 HG 0.06 0.03 -0.24 -0.04 1.64 1.44 1nbwA1 LEU 459 HD13 0.19 0.01 0.02 -0.04 0.93 1.11 1nbwA1 LEU 459 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 1nbwA1 ALA 460 H 0.01 0.24 -0.32 -0.55 8.40 7.78 1nbwA1 ALA 460 HA -0.00 0.08 0.39 -0.75 4.34 4.06 1nbwA1 ALA 460 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 1nbwA1 GLU 461 H -0.01 0.58 -0.09 -0.55 8.60 8.53 1nbwA1 GLU 461 HA -0.03 -0.01 0.40 -0.75 4.29 3.90 1nbwA1 GLU 461 HB2 -0.01 -0.06 0.04 -0.04 2.09 2.02 1nbwA1 GLU 461 HB3 -0.01 0.16 0.17 -0.04 1.99 2.28 1nbwA1 GLU 461 HG2 0.00 -0.03 -0.04 -0.04 2.34 2.24 1nbwA1 GLU 461 HG3 -0.03 0.03 -0.15 -0.04 2.34 2.15 1nbwA1 ALA 462 H -0.07 0.55 -0.06 -0.55 8.40 8.27 1nbwA1 ALA 462 HA -0.11 0.00 0.35 -0.75 4.34 3.82 1nbwA1 ALA 462 HB3 -0.41 0.01 0.03 -0.04 1.41 1.01 1nbwA1 ILE 463 H -0.16 0.60 -0.16 -0.55 8.25 7.98 1nbwA1 ILE 463 HA -0.10 0.06 0.35 -0.75 4.18 3.73 1nbwA1 ILE 463 HB -0.02 0.05 0.08 -0.04 1.89 1.96 1nbwA1 ILE 463 HG12 0.08 -0.03 -0.05 -0.04 1.49 1.45 1nbwA1 ILE 463 HG13 -0.03 0.13 0.05 -0.04 1.21 1.31 1nbwA1 ILE 463 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.80 1nbwA1 ILE 463 HD13 0.07 -0.03 -0.11 -0.04 0.88 0.76 1nbwA1 LYS 464 H -0.07 0.25 -0.70 -0.55 8.42 7.35 1nbwA1 LYS 464 HA 0.02 0.02 0.45 -0.75 4.32 4.06 1nbwA1 LYS 464 HB2 -0.02 0.10 0.13 -0.04 1.87 2.04 1nbwA1 LYS 464 HB3 -0.04 0.11 0.16 -0.04 1.79 1.97 1nbwA1 LYS 464 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.42 1nbwA1 LYS 464 HG3 0.01 -0.04 -0.11 -0.04 1.46 1.29 1nbwA1 LYS 464 HD2 0.01 0.00 -0.12 -0.04 1.69 1.55 1nbwA1 LYS 464 HD3 0.07 -0.09 -0.04 -0.04 1.68 1.58 1nbwA1 LYS 464 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1nbwA1 LYS 464 HE3 -0.01 0.12 0.04 -0.04 2.99 3.09 1nbwA1 LYS 465 H -0.19 0.34 -0.03 -0.55 8.42 7.99 1nbwA1 LYS 465 HA 0.10 0.12 0.91 -0.75 4.32 4.69 1nbwA1 LYS 465 HB2 -0.34 -0.04 0.15 -0.04 1.87 1.60 1nbwA1 LYS 465 HB3 -0.17 -0.09 0.03 -0.04 1.79 1.52 1nbwA1 LYS 465 HG2 -0.92 0.18 0.05 -0.04 1.46 0.73 1nbwA1 LYS 465 HG3 -0.93 -0.06 -0.05 -0.04 1.46 0.39 1nbwA1 LYS 465 HD2 -0.16 0.17 0.05 -0.04 1.69 1.70 1nbwA1 LYS 465 HD3 -0.17 -0.10 -0.20 -0.04 1.68 1.18 1nbwA1 LYS 465 HE2 -0.11 -0.02 -0.03 -0.04 2.99 2.79 1nbwA1 LYS 465 HE3 -0.06 -0.09 -0.06 -0.04 2.99 2.74 1nbwA1 TYR 466 H -0.07 0.43 -0.13 -0.55 8.29 7.96 1nbwA1 TYR 466 HA -0.24 0.20 1.08 -0.75 4.56 4.85 1nbwA1 TYR 466 HB2 -0.09 0.00 -0.07 -0.04 3.06 2.87 1nbwA1 TYR 466 HB3 0.06 0.07 -0.11 -0.04 2.98 2.95 1nbwA1 TYR 466 HD2 -0.18 0.05 0.01 -0.04 7.15 6.99 1nbwA1 TYR 466 HE2 -0.01 -0.04 -0.02 -0.04 6.85 6.74 1nbwA1 PRO 467 HA 0.04 0.09 0.55 -0.51 4.44 4.61 1nbwA1 PRO 467 HB2 0.02 0.02 0.09 -0.04 2.28 2.37 1nbwA1 PRO 467 HB3 -0.25 0.03 0.13 -0.04 2.02 1.89 1nbwA1 PRO 467 HG2 -0.01 -0.03 0.11 -0.04 2.03 2.06 1nbwA1 PRO 467 HG3 -0.16 0.03 0.11 -0.04 2.03 1.98 1nbwA1 PRO 467 HD2 -0.01 0.21 0.33 -0.04 3.68 4.17 1nbwA1 PRO 467 HD3 -0.66 0.15 0.22 -0.04 3.65 3.32 1nbwA1 LEU 468 H 0.11 0.06 0.24 -0.55 8.37 8.24 1nbwA1 LEU 468 HA 0.11 0.42 1.06 -0.75 4.35 5.19 1nbwA1 LEU 468 HB2 0.09 -0.10 0.09 -0.04 1.64 1.67 1nbwA1 LEU 468 HB3 0.07 0.01 0.14 -0.04 1.64 1.83 1nbwA1 LEU 468 HG 0.13 0.03 0.01 -0.04 1.64 1.76 1nbwA1 LEU 468 HD13 0.08 -0.02 -0.01 -0.04 0.93 0.94 1nbwA1 LEU 468 HD23 0.13 0.02 -0.12 -0.04 0.89 0.88 1nbwA1 ALA 469 H 0.03 0.60 0.39 -0.55 8.40 8.88 1nbwA1 ALA 469 HA -0.01 0.13 0.51 -0.75 4.34 4.21 1nbwA1 ALA 469 HB3 -0.12 -0.01 -0.24 -0.04 1.41 1.00 1nbwA1 LYS 470 H -0.05 0.47 0.10 -0.55 8.42 8.38 1nbwA1 LYS 470 HA -0.06 0.25 1.05 -0.75 4.32 4.81 1nbwA1 LYS 470 HB2 -0.02 -0.08 0.05 -0.04 1.87 1.79 1nbwA1 LYS 470 HB3 -0.03 0.00 0.22 -0.04 1.79 1.94 1nbwA1 LYS 470 HG2 -0.04 -0.05 -0.02 -0.04 1.46 1.32 1nbwA1 LYS 470 HG3 -0.07 0.05 -0.31 -0.04 1.46 1.09 1nbwA1 LYS 470 HD2 -0.08 0.24 -0.16 -0.04 1.69 1.65 1nbwA1 LYS 470 HD3 -0.04 -0.16 -0.01 -0.04 1.68 1.44 1nbwA1 LYS 470 HE2 -0.06 0.11 -0.05 -0.04 2.99 2.96 1nbwA1 LYS 470 HE3 -0.04 -0.12 0.00 -0.04 2.99 2.79 1nbwA1 VAL 471 H -0.11 0.59 0.17 -0.55 8.24 8.33 1nbwA1 VAL 471 HA -0.12 -0.03 0.57 -0.75 4.13 3.79 1nbwA1 VAL 471 HB -0.21 -0.03 0.23 -0.04 2.12 2.07 1nbwA1 VAL 471 HG13 -0.19 -0.03 -0.13 -0.04 0.97 0.58 1nbwA1 VAL 471 HG23 -0.14 0.04 -0.05 -0.04 0.95 0.75 1nbwA1 GLU 472 H -0.07 0.44 0.53 -0.55 8.60 8.96 1nbwA1 GLU 472 HA -0.13 0.20 0.92 -0.75 4.29 4.52 1nbwA1 GLU 472 HB2 0.00 -0.02 0.02 -0.04 2.09 2.05 1nbwA1 GLU 472 HB3 -0.02 -0.02 0.09 -0.04 1.99 2.00 1nbwA1 GLU 472 HG2 -0.04 0.03 -0.07 -0.04 2.34 2.22 1nbwA1 GLU 472 HG3 -0.03 0.06 0.05 -0.04 2.34 2.38 1nbwA1 SER 473 H -0.07 0.46 0.32 -0.55 8.46 8.62 1nbwA1 SER 473 HA 0.02 0.17 0.47 -0.75 4.49 4.40 1nbwA1 SER 473 HB2 0.13 -0.06 0.21 -0.04 3.95 4.18 1nbwA1 SER 473 HB3 0.08 0.24 -0.04 -0.04 3.93 4.17 1nbwA1 LEU 474 H 0.04 0.22 0.15 -0.55 8.37 8.24 1nbwA1 LEU 474 HA -0.11 0.15 0.50 -0.75 4.35 4.13 1nbwA1 LEU 474 HB2 -0.36 0.02 0.09 -0.04 1.64 1.35 1nbwA1 LEU 474 HB3 -0.40 0.02 0.16 -0.04 1.64 1.39 1nbwA1 LEU 474 HG 0.12 -0.05 0.04 -0.04 1.64 1.72 1nbwA1 LEU 474 HD13 -0.13 0.02 0.02 -0.04 0.93 0.80 1nbwA1 LEU 474 HD23 0.05 0.04 -0.08 -0.04 0.89 0.85 1nbwA1 PHE 475 H 0.06 -0.06 -0.35 -0.55 8.34 7.43 1nbwA1 PHE 475 HA -0.13 0.29 0.91 -0.75 4.62 4.93 1nbwA1 PHE 475 HB2 0.06 -0.05 -0.02 -0.04 3.15 3.10 1nbwA1 PHE 475 HB3 -0.55 0.06 0.09 -0.04 3.06 2.62 1nbwA1 PHE 475 HD2 -0.06 0.08 -0.16 -0.04 7.28 7.10 1nbwA1 PHE 475 HE2 0.01 -0.02 -0.11 -0.04 7.38 7.22 1nbwA1 PHE 475 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 1nbwA1 SER 476 H 0.08 0.05 -0.07 -0.55 8.46 7.97 1nbwA1 SER 476 HA 0.32 0.31 0.98 -0.75 4.49 5.34 1nbwA1 SER 476 HB2 0.20 0.11 -0.04 -0.04 3.95 4.18 1nbwA1 SER 476 HB3 0.36 0.03 -0.20 -0.04 3.93 4.07 1nbwA1 ILE 477 H 0.25 0.53 0.31 -0.55 8.25 8.78 1nbwA1 ILE 477 HA -0.04 0.13 0.96 -0.75 4.18 4.48 1nbwA1 ILE 477 HB -0.12 -0.02 -0.23 -0.04 1.89 1.49 1nbwA1 ILE 477 HG12 0.36 0.04 0.06 -0.04 1.49 1.91 1nbwA1 ILE 477 HG13 -0.32 -0.07 -0.28 -0.04 1.21 0.50 1nbwA1 ILE 477 HG23 -0.16 0.01 -0.25 -0.04 0.93 0.49 1nbwA1 ILE 477 HD13 -0.02 0.01 -0.16 -0.04 0.88 0.66 1nbwA1 ARG 478 H -0.05 0.64 0.21 -0.55 8.46 8.71 1nbwA1 ARG 478 HA 0.02 0.20 1.04 -0.75 4.34 4.84 1nbwA1 ARG 478 HB2 0.01 -0.03 0.03 -0.04 1.90 1.87 1nbwA1 ARG 478 HB3 -0.01 -0.04 0.24 -0.04 1.80 1.96 1nbwA1 ARG 478 HG2 0.04 0.10 -0.22 -0.04 1.67 1.54 1nbwA1 ARG 478 HG3 0.04 0.04 -0.22 -0.04 1.67 1.48 1nbwA1 ARG 478 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.15 1nbwA1 ARG 478 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 1nbwA1 HIS 479 H 0.00 0.37 0.19 -0.55 8.41 8.43 1nbwA1 HIS 479 HA 0.04 0.09 0.49 -0.75 4.63 4.50 1nbwA1 HIS 479 HB2 0.04 0.05 0.13 -0.04 3.26 3.43 1nbwA1 HIS 479 HB3 0.04 -0.10 0.12 -0.04 3.20 3.22 1nbwA1 HIS 479 HD2 0.04 0.04 -0.13 -0.04 6.97 6.87 1nbwA1 HIS 479 HE1 0.07 0.02 -0.09 -0.04 7.75 7.70 1nbwA1 GLU 480 H 0.15 0.45 0.29 -0.55 8.60 8.94 1nbwA1 GLU 480 HA 0.07 0.12 0.39 -0.75 4.29 4.12 1nbwA1 GLU 480 HB2 0.08 0.01 0.12 -0.04 2.09 2.26 1nbwA1 GLU 480 HB3 0.09 0.01 0.11 -0.04 1.99 2.16 1nbwA1 GLU 480 HG2 0.12 0.01 0.14 -0.04 2.34 2.57 1nbwA1 GLU 480 HG3 0.11 0.05 -0.19 -0.04 2.34 2.27 1nbwA1 ASN 481 H 0.12 0.01 -0.36 -0.55 8.53 7.75 1nbwA1 ASN 481 HA 0.06 0.18 0.60 -0.75 4.76 4.85 1nbwA1 ASN 481 HB2 0.04 0.05 0.13 -0.04 2.88 3.06 1nbwA1 ASN 481 HB3 0.05 0.01 0.06 -0.04 2.79 2.87 1nbwA1 ASN 481 HD21 -0.07 0.01 -0.02 -0.04 7.03 6.91 1nbwA1 ASN 481 HD22 -0.01 0.05 0.01 -0.04 7.74 7.74 1nbwA1 GLY 482 H 0.09 0.52 -0.45 -0.55 8.43 8.05 1nbwA1 GLY 482 HA2 0.05 0.04 0.22 -0.51 4.01 3.81 1nbwA1 GLY 482 HA3 0.04 0.16 0.65 -0.51 4.01 4.35 1nbwA1 ALA 483 H 0.09 -0.03 -0.32 -0.55 8.40 7.58 1nbwA1 ALA 483 HA 0.06 0.14 0.60 -0.75 4.34 4.38 1nbwA1 ALA 483 HB3 0.06 0.01 -0.01 -0.04 1.41 1.43 1nbwA1 VAL 484 H 0.07 0.19 0.19 -0.55 8.24 8.14 1nbwA1 VAL 484 HA 0.09 0.20 1.05 -0.75 4.13 4.71 1nbwA1 VAL 484 HB 0.07 -0.03 0.12 -0.04 2.12 2.24 1nbwA1 VAL 484 HG13 0.11 -0.00 -0.23 -0.04 0.97 0.81 1nbwA1 VAL 484 HG23 0.05 0.02 -0.07 -0.04 0.95 0.91 1nbwA1 GLU 485 H 0.11 0.58 0.36 -0.55 8.60 9.11 1nbwA1 GLU 485 HA 0.05 0.15 0.89 -0.75 4.29 4.62 1nbwA1 GLU 485 HB2 0.29 -0.03 -0.00 -0.04 2.09 2.31 1nbwA1 GLU 485 HB3 0.07 -0.05 0.09 -0.04 1.99 2.06 1nbwA1 GLU 485 HG2 -0.59 0.13 -0.15 -0.04 2.34 1.69 1nbwA1 GLU 485 HG3 -0.12 0.00 0.06 -0.04 2.34 2.25 1nbwA1 PHE 486 H 0.05 0.18 0.19 -0.55 8.34 8.20 1nbwA1 PHE 486 HA 0.12 0.24 0.96 -0.75 4.62 5.19 1nbwA1 PHE 486 HB2 0.00 -0.02 -0.02 -0.04 3.15 3.07 1nbwA1 PHE 486 HB3 -0.05 -0.03 0.07 -0.04 3.06 3.02 1nbwA1 PHE 486 HD2 0.03 -0.06 -0.17 -0.04 7.28 7.04 1nbwA1 PHE 486 HE2 -0.04 -0.06 -0.09 -0.04 7.38 7.15 1nbwA1 PHE 486 HZ -0.32 -0.04 -0.04 -0.04 7.32 6.88 1nbwA1 PHE 487 H -0.30 0.75 0.33 -0.55 8.34 8.57 1nbwA1 PHE 487 HA -0.08 0.10 0.95 -0.75 4.62 4.84 1nbwA1 PHE 487 HB2 -0.12 0.09 0.09 -0.04 3.15 3.17 1nbwA1 PHE 487 HB3 -0.07 -0.05 0.07 -0.04 3.06 2.97 1nbwA1 PHE 487 HD2 -0.06 0.11 -0.11 -0.04 7.28 7.18 1nbwA1 PHE 487 HE2 -0.03 -0.03 -0.09 -0.04 7.38 7.19 1nbwA1 PHE 487 HZ -0.01 -0.02 -0.12 -0.04 7.32 7.12 1nbwA1 ARG 488 H 0.04 0.14 0.16 -0.55 8.46 8.25 1nbwA1 ARG 488 HA 0.02 0.10 0.46 -0.75 4.34 4.16 1nbwA1 ARG 488 HB2 0.06 0.00 0.01 -0.04 1.90 1.93 1nbwA1 ARG 488 HB3 0.05 0.01 0.10 -0.04 1.80 1.92 1nbwA1 ARG 488 HG2 0.03 -0.03 0.13 -0.04 1.67 1.77 1nbwA1 ARG 488 HG3 0.04 0.01 0.05 -0.04 1.67 1.73 1nbwA1 ARG 488 HD2 0.07 0.00 0.01 -0.04 3.22 3.26 1nbwA1 ARG 488 HD3 0.13 0.00 -0.10 -0.04 3.22 3.22 1nbwA1 GLU 489 H 0.13 0.05 -0.17 -0.55 8.60 8.07 1nbwA1 GLU 489 HA 0.15 0.16 0.88 -0.75 4.29 4.73 1nbwA1 GLU 489 HB2 0.05 0.02 -0.04 -0.04 2.09 2.08 1nbwA1 GLU 489 HB3 0.04 0.03 0.04 -0.04 1.99 2.07 1nbwA1 GLU 489 HG2 0.07 -0.16 -0.14 -0.04 2.34 2.07 1nbwA1 GLU 489 HG3 0.05 0.02 -0.04 -0.04 2.34 2.33 1nbwA1 ALA 490 H 0.08 0.06 0.12 -0.55 8.40 8.11 1nbwA1 ALA 490 HA -0.54 0.22 0.49 -0.75 4.34 3.75 1nbwA1 ALA 490 HB3 -0.28 -0.02 0.10 -0.04 1.41 1.17 1nbwA1 LEU 491 H -0.32 0.64 0.36 -0.55 8.37 8.51 1nbwA1 LEU 491 HA -0.21 0.06 0.51 -0.75 4.35 3.96 1nbwA1 LEU 491 HB2 -0.20 -0.04 0.02 -0.04 1.64 1.38 1nbwA1 LEU 491 HB3 -0.24 -0.07 0.05 -0.04 1.64 1.34 1nbwA1 LEU 491 HG -0.33 0.18 -0.15 -0.04 1.64 1.30 1nbwA1 LEU 491 HD13 -0.33 0.01 -0.19 -0.04 0.93 0.37 1nbwA1 LEU 491 HD23 -0.85 0.00 -0.11 -0.04 0.89 -0.11 1nbwA1 SER 492 H -0.14 0.09 0.13 -0.55 8.46 7.99 1nbwA1 SER 492 HA -0.08 0.19 0.49 -0.75 4.49 4.34 1nbwA1 SER 492 HB2 -0.06 0.03 0.13 -0.04 3.95 4.00 1nbwA1 SER 492 HB3 -0.09 0.07 0.14 -0.04 3.93 4.01 1nbwA1 PRO 493 HA -0.01 0.09 0.45 -0.51 4.44 4.46 1nbwA1 PRO 493 HB2 -0.05 0.02 0.06 -0.04 2.28 2.27 1nbwA1 PRO 493 HB3 -0.07 0.06 0.09 -0.04 2.02 2.05 1nbwA1 PRO 493 HG2 -0.06 0.05 0.09 -0.04 2.03 2.07 1nbwA1 PRO 493 HG3 -0.08 0.08 0.08 -0.04 2.03 2.07 1nbwA1 PRO 493 HD2 -0.05 0.07 0.23 -0.04 3.68 3.88 1nbwA1 PRO 493 HD3 -0.07 0.22 0.25 -0.04 3.65 4.01 1nbwA1 ALA 494 H -0.04 0.10 -0.19 -0.55 8.40 7.72 1nbwA1 ALA 494 HA -0.01 0.09 0.30 -0.75 4.34 3.97 1nbwA1 ALA 494 HB3 -0.04 0.00 0.04 -0.04 1.41 1.38 1nbwA1 VAL 495 H -0.04 0.23 -0.63 -0.55 8.24 7.25 1nbwA1 VAL 495 HA -0.06 0.16 0.62 -0.75 4.13 4.10 1nbwA1 VAL 495 HB -0.10 -0.07 -0.04 -0.04 2.12 1.87 1nbwA1 VAL 495 HG13 -0.14 0.00 -0.21 -0.04 0.97 0.58 1nbwA1 VAL 495 HG23 -0.12 -0.00 -0.22 -0.04 0.95 0.56 1nbwA1 PHE 496 H 0.10 0.34 -0.21 -0.55 8.34 8.02 1nbwA1 PHE 496 HA -0.09 -0.07 0.26 -0.75 4.62 3.97 1nbwA1 PHE 496 HB2 -0.08 -0.04 0.09 -0.04 3.15 3.07 1nbwA1 PHE 496 HB3 -0.06 0.09 0.09 -0.04 3.06 3.15 1nbwA1 PHE 496 HD2 -0.06 -0.01 -0.20 -0.04 7.28 6.97 1nbwA1 PHE 496 HE2 -0.03 -0.05 -0.07 -0.04 7.38 7.19 1nbwA1 PHE 496 HZ -0.02 0.01 -0.04 -0.04 7.32 7.23 1nbwA1 ALA 497 H -0.73 0.07 0.09 -0.55 8.40 7.29 1nbwA1 ALA 497 HA -0.41 0.25 0.40 -0.75 4.34 3.83 1nbwA1 ALA 497 HB3 -0.35 0.02 0.01 -0.04 1.41 1.05 1nbwA1 LYS 498 H -0.13 0.39 -0.57 -0.55 8.42 7.55 1nbwA1 LYS 498 HA -0.05 0.13 0.70 -0.75 4.32 4.35 1nbwA1 LYS 498 HB2 -0.07 0.04 -0.02 -0.04 1.87 1.78 1nbwA1 LYS 498 HB3 -0.04 -0.03 0.13 -0.04 1.79 1.81 1nbwA1 LYS 498 HG2 -0.01 0.21 -0.22 -0.04 1.46 1.40 1nbwA1 LYS 498 HG3 -0.02 0.13 -0.02 -0.04 1.46 1.50 1nbwA1 LYS 498 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1nbwA1 LYS 498 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 1nbwA1 LYS 498 HE2 0.01 -0.09 -0.03 -0.04 2.99 2.84 1nbwA1 LYS 498 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 1nbwA1 VAL 499 H -0.02 0.23 0.30 -0.55 8.24 8.20 1nbwA1 VAL 499 HA -0.03 0.13 0.99 -0.75 4.13 4.47 1nbwA1 VAL 499 HB 0.01 0.06 0.21 -0.04 2.12 2.36 1nbwA1 VAL 499 HG13 0.03 -0.01 0.01 -0.04 0.97 0.96 1nbwA1 VAL 499 HG23 -0.01 0.00 0.10 -0.04 0.95 1.00 1nbwA1 VAL 500 H -0.02 0.63 0.39 -0.55 8.24 8.69 1nbwA1 VAL 500 HA -0.06 0.27 1.02 -0.75 4.13 4.61 1nbwA1 VAL 500 HB -0.17 0.02 -0.09 -0.04 2.12 1.84 1nbwA1 VAL 500 HG13 -0.11 -0.01 -0.40 -0.04 0.97 0.41 1nbwA1 VAL 500 HG23 -0.08 -0.01 -0.29 -0.04 0.95 0.53 1nbwA1 TYR 501 H -0.28 0.44 0.29 -0.55 8.29 8.19 1nbwA1 TYR 501 HA 0.03 0.37 0.89 -0.75 4.56 5.10 1nbwA1 TYR 501 HB2 0.11 0.11 -0.13 -0.04 3.06 3.12 1nbwA1 TYR 501 HB3 0.06 -0.03 -0.13 -0.04 2.98 2.85 1nbwA1 TYR 501 HD2 -0.00 0.02 -0.35 -0.04 7.15 6.78 1nbwA1 TYR 501 HE2 -0.02 -0.02 -0.11 -0.04 6.85 6.66 1nbwA1 ILE 502 H 0.17 0.54 0.07 -0.55 8.25 8.48 1nbwA1 ILE 502 HA -0.05 0.37 1.02 -0.75 4.18 4.76 1nbwA1 ILE 502 HB 0.05 -0.02 0.07 -0.04 1.89 1.95 1nbwA1 ILE 502 HG12 0.01 0.02 -0.40 -0.04 1.49 1.09 1nbwA1 ILE 502 HG13 0.07 0.07 -0.36 -0.04 1.21 0.95 1nbwA1 ILE 502 HG23 0.02 -0.02 -0.40 -0.04 0.93 0.50 1nbwA1 ILE 502 HD13 0.18 -0.02 -0.20 -0.04 0.88 0.80 1nbwA1 LYS 503 H -0.14 0.56 0.03 -0.55 8.42 8.31 1nbwA1 LYS 503 HA -0.72 0.12 0.78 -0.75 4.32 3.75 1nbwA1 LYS 503 HB2 -0.45 -0.00 -0.10 -0.04 1.87 1.28 1nbwA1 LYS 503 HB3 -0.17 0.03 0.12 -0.04 1.79 1.72 1nbwA1 LYS 503 HG2 -0.20 0.01 -0.13 -0.04 1.46 1.10 1nbwA1 LYS 503 HG3 -0.81 0.01 -0.03 -0.04 1.46 0.59 1nbwA1 LYS 503 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 1nbwA1 LYS 503 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 1nbwA1 LYS 503 HE2 0.06 0.00 -0.04 -0.04 2.99 2.96 1nbwA1 LYS 503 HE3 0.23 0.02 -0.05 -0.04 2.99 3.14 1nbwA1 GLU 504 H -0.12 0.21 0.04 -0.55 8.60 8.19 1nbwA1 GLU 504 HA -0.03 0.03 0.34 -0.75 4.29 3.88 1nbwA1 GLU 504 HB2 -0.05 0.11 -0.16 -0.04 2.09 1.95 1nbwA1 GLU 504 HB3 -0.02 0.01 0.18 -0.04 1.99 2.13 1nbwA1 GLU 504 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.21 1nbwA1 GLU 504 HG3 0.00 0.02 0.00 -0.04 2.34 2.32 1nbwA1 GLY 505 H -0.01 0.11 -0.15 -0.55 8.43 7.83 1nbwA1 GLY 505 HA2 0.04 -0.00 0.26 -0.51 4.01 3.80 1nbwA1 GLY 505 HA3 0.01 0.10 0.36 -0.51 4.01 3.98 1nbwA1 GLU 506 H -0.05 0.57 -0.77 -0.55 8.60 7.81 1nbwA1 GLU 506 HA -0.06 -0.01 0.39 -0.75 4.29 3.87 1nbwA1 GLU 506 HB2 -0.08 0.18 0.09 -0.04 2.09 2.23 1nbwA1 GLU 506 HB3 -0.09 -0.00 -0.10 -0.04 1.99 1.76 1nbwA1 GLU 506 HG2 -0.04 0.10 0.09 -0.04 2.34 2.45 1nbwA1 GLU 506 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.27 1nbwA1 LEU 507 H -0.11 0.11 0.16 -0.55 8.37 7.98 1nbwA1 LEU 507 HA -0.14 0.18 0.64 -0.75 4.35 4.28 1nbwA1 LEU 507 HB2 -0.17 -0.06 0.07 -0.04 1.64 1.44 1nbwA1 LEU 507 HB3 -0.16 0.01 -0.10 -0.04 1.64 1.35 1nbwA1 LEU 507 HG -0.14 0.05 -0.00 -0.04 1.64 1.50 1nbwA1 LEU 507 HD13 -0.36 -0.02 -0.11 -0.04 0.93 0.40 1nbwA1 LEU 507 HD23 -0.02 0.00 -0.24 -0.04 0.89 0.60 1nbwA1 VAL 508 H -0.39 0.60 0.27 -0.55 8.24 8.18 1nbwA1 VAL 508 HA -0.26 0.18 0.91 -0.75 4.13 4.21 1nbwA1 VAL 508 HB -1.69 -0.02 0.09 -0.04 2.12 0.46 1nbwA1 VAL 508 HG13 -0.27 0.02 -0.09 -0.04 0.97 0.59 1nbwA1 VAL 508 HG23 -0.27 0.01 -0.21 -0.04 0.95 0.44 1nbwA1 PRO 509 HA -0.09 0.16 0.54 -0.51 4.44 4.53 1nbwA1 PRO 509 HB2 -0.05 -0.06 -0.01 -0.04 2.28 2.13 1nbwA1 PRO 509 HB3 -0.05 0.18 0.03 -0.04 2.02 2.13 1nbwA1 PRO 509 HG2 -0.07 -0.02 -0.11 -0.04 2.03 1.80 1nbwA1 PRO 509 HG3 -0.09 0.00 -0.22 -0.04 2.03 1.68 1nbwA1 PRO 509 HD2 -0.11 0.06 0.18 -0.04 3.68 3.77 1nbwA1 PRO 509 HD3 -0.15 0.23 0.19 -0.04 3.65 3.88 1nbwA1 ILE 510 H -0.02 0.48 0.28 -0.55 8.25 8.45 1nbwA1 ILE 510 HA 0.07 0.07 0.86 -0.75 4.18 4.42 1nbwA1 ILE 510 HB 0.04 0.12 0.21 -0.04 1.89 2.22 1nbwA1 ILE 510 HG12 0.25 -0.04 -0.12 -0.04 1.49 1.55 1nbwA1 ILE 510 HG13 0.10 0.04 -0.22 -0.04 1.21 1.09 1nbwA1 ILE 510 HG23 0.07 -0.03 -0.17 -0.04 0.93 0.76 1nbwA1 ILE 510 HD13 0.18 -0.01 -0.26 -0.04 0.88 0.74 1nbwA1 ASP 511 H 0.03 0.15 0.02 -0.55 8.40 8.05 1nbwA1 ASP 511 HA 0.01 0.15 0.63 -0.75 4.63 4.66 1nbwA1 ASP 511 HB2 0.02 -0.06 0.22 -0.04 2.71 2.86 1nbwA1 ASP 511 HB3 0.01 0.02 0.10 -0.04 2.70 2.79 1nbwA1 ASN 512 H 0.02 0.61 0.25 -0.55 8.53 8.87 1nbwA1 ASN 512 HA 0.02 0.07 0.58 -0.75 4.76 4.67 1nbwA1 ASN 512 HB2 0.03 0.03 -0.26 -0.04 2.88 2.63 1nbwA1 ASN 512 HB3 0.03 0.02 -0.13 -0.04 2.79 2.67 1nbwA1 ASN 512 HD21 0.02 0.60 0.07 -0.04 7.03 7.67 1nbwA1 ASN 512 HD22 0.02 -0.03 -0.07 -0.04 7.74 7.62 1nbwA1 ALA 513 H 0.01 0.17 0.14 -0.55 8.40 8.17 1nbwA1 ALA 513 HA 0.01 0.14 0.54 -0.75 4.34 4.27 1nbwA1 ALA 513 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 1nbwA1 SER 514 H 0.01 0.02 -0.19 -0.55 8.46 7.75 1nbwA1 SER 514 HA 0.00 0.09 0.43 -0.75 4.49 4.27 1nbwA1 SER 514 HB2 0.02 -0.04 0.01 -0.04 3.95 3.89 1nbwA1 SER 514 HB3 0.01 -0.03 -0.05 -0.04 3.93 3.82 1nbwA1 PRO 515 HA 0.00 0.16 0.52 -0.51 4.44 4.61 1nbwA1 PRO 515 HB2 -0.00 -0.09 0.07 -0.04 2.28 2.22 1nbwA1 PRO 515 HB3 -0.00 0.15 0.16 -0.04 2.02 2.29 1nbwA1 PRO 515 HG2 -0.00 -0.23 0.09 -0.04 2.03 1.84 1nbwA1 PRO 515 HG3 -0.01 0.13 0.10 -0.04 2.03 2.21 1nbwA1 PRO 515 HD2 -0.00 0.04 0.24 -0.04 3.68 3.91 1nbwA1 PRO 515 HD3 -0.00 0.28 0.26 -0.04 3.65 4.15 1nbwA1 LEU 516 H 0.00 0.23 0.18 -0.55 8.37 8.23 1nbwA1 LEU 516 HA 0.03 0.08 0.34 -0.75 4.35 4.04 1nbwA1 LEU 516 HB2 0.01 0.07 0.11 -0.04 1.64 1.79 1nbwA1 LEU 516 HB3 0.01 -0.00 0.12 -0.04 1.64 1.73 1nbwA1 LEU 516 HG 0.05 -0.05 -0.02 -0.04 1.64 1.57 1nbwA1 LEU 516 HD13 0.03 0.03 -0.23 -0.04 0.93 0.71 1nbwA1 LEU 516 HD23 0.04 0.01 -0.28 -0.04 0.89 0.62 1nbwA1 GLU 517 H 0.01 0.12 -0.19 -0.55 8.60 8.00 1nbwA1 GLU 517 HA 0.03 0.07 0.37 -0.75 4.29 4.00 1nbwA1 GLU 517 HB2 0.01 0.02 -0.01 -0.04 2.09 2.06 1nbwA1 GLU 517 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 1nbwA1 GLU 517 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 1nbwA1 GLU 517 HG3 0.02 0.03 0.03 -0.04 2.34 2.38 1nbwA1 LYS 518 H 0.01 0.39 -0.27 -0.55 8.42 8.00 1nbwA1 LYS 518 HA 0.00 0.07 0.56 -0.75 4.32 4.20 1nbwA1 LYS 518 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.89 1nbwA1 LYS 518 HB3 0.00 0.07 0.02 -0.04 1.79 1.84 1nbwA1 LYS 518 HG2 -0.02 0.04 -0.01 -0.04 1.46 1.42 1nbwA1 LYS 518 HG3 -0.01 -0.02 -0.11 -0.04 1.46 1.29 1nbwA1 LYS 518 HD2 -0.02 -0.05 0.07 -0.04 1.69 1.64 1nbwA1 LYS 518 HD3 -0.02 0.00 -0.00 -0.04 1.68 1.61 1nbwA1 LYS 518 HE2 -0.07 -0.00 -0.02 -0.04 2.99 2.86 1nbwA1 LYS 518 HE3 -0.06 0.03 -0.02 -0.04 2.99 2.91 1nbwA1 ILE 519 H 0.02 0.45 -0.13 -0.55 8.25 8.04 1nbwA1 ILE 519 HA 0.03 0.03 0.34 -0.75 4.18 3.83 1nbwA1 ILE 519 HB 0.05 0.05 0.10 -0.04 1.89 2.05 1nbwA1 ILE 519 HG12 0.03 -0.04 -0.08 -0.04 1.49 1.37 1nbwA1 ILE 519 HG13 0.03 0.08 -0.21 -0.04 1.21 1.06 1nbwA1 ILE 519 HG23 0.06 -0.00 -0.14 -0.04 0.93 0.81 1nbwA1 ILE 519 HD13 0.05 0.00 -0.10 -0.04 0.88 0.79 1nbwA1 ARG 520 H 0.04 0.69 -0.06 -0.55 8.46 8.58 1nbwA1 ARG 520 HA 0.07 0.03 0.35 -0.75 4.34 4.03 1nbwA1 ARG 520 HB2 0.07 -0.03 0.09 -0.04 1.90 1.99 1nbwA1 ARG 520 HB3 0.04 0.08 0.14 -0.04 1.80 2.02 1nbwA1 ARG 520 HG2 0.04 0.01 -0.34 -0.04 1.67 1.35 1nbwA1 ARG 520 HG3 0.07 -0.05 -0.01 -0.04 1.67 1.64 1nbwA1 ARG 520 HD2 0.07 -0.02 0.00 -0.04 3.22 3.22 1nbwA1 ARG 520 HD3 0.04 0.02 -0.01 -0.04 3.22 3.23 1nbwA1 LEU 521 H 0.02 0.46 -0.31 -0.55 8.37 8.00 1nbwA1 LEU 521 HA 0.02 -0.01 0.42 -0.75 4.35 4.02 1nbwA1 LEU 521 HB2 0.01 0.12 0.18 -0.04 1.64 1.90 1nbwA1 LEU 521 HB3 0.01 0.10 0.17 -0.04 1.64 1.87 1nbwA1 LEU 521 HG 0.00 -0.04 -0.15 -0.04 1.64 1.42 1nbwA1 LEU 521 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 1nbwA1 LEU 521 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 1nbwA1 VAL 522 H 0.02 0.64 -0.13 -0.55 8.24 8.22 1nbwA1 VAL 522 HA 0.02 0.00 0.50 -0.75 4.13 3.90 1nbwA1 VAL 522 HB 0.02 0.11 0.12 -0.04 2.12 2.32 1nbwA1 VAL 522 HG13 0.03 -0.03 -0.08 -0.04 0.97 0.85 1nbwA1 VAL 522 HG23 0.01 0.02 -0.02 -0.04 0.95 0.93 1nbwA1 ARG 523 H 0.03 0.63 -0.18 -0.55 8.46 8.38 1nbwA1 ARG 523 HA 0.02 -0.00 0.41 -0.75 4.34 4.01 1nbwA1 ARG 523 HB2 0.05 0.05 0.07 -0.04 1.90 2.02 1nbwA1 ARG 523 HB3 0.05 0.12 0.20 -0.04 1.80 2.13 1nbwA1 ARG 523 HG2 0.01 -0.14 -0.19 -0.04 1.67 1.31 1nbwA1 ARG 523 HG3 0.04 -0.03 0.05 -0.04 1.67 1.70 1nbwA1 ARG 523 HD2 0.21 0.13 -0.01 -0.04 3.22 3.51 1nbwA1 ARG 523 HD3 0.14 0.06 0.02 -0.04 3.22 3.39 1nbwA1 ARG 524 H 0.01 0.62 -0.03 -0.55 8.46 8.52 1nbwA1 ARG 524 HA -0.03 -0.01 0.40 -0.75 4.34 3.95 1nbwA1 ARG 524 HB2 0.00 0.09 0.07 -0.04 1.90 2.02 1nbwA1 ARG 524 HB3 -0.02 -0.06 0.03 -0.04 1.80 1.71 1nbwA1 ARG 524 HG2 -0.05 -0.08 0.00 -0.04 1.67 1.51 1nbwA1 ARG 524 HG3 0.01 0.42 0.15 -0.04 1.67 2.21 1nbwA1 ARG 524 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.14 1nbwA1 ARG 524 HD3 0.01 0.00 -0.05 -0.04 3.22 3.15 1nbwA1 GLN 525 H 0.01 0.53 -0.22 -0.55 8.47 8.24 1nbwA1 GLN 525 HA 0.01 0.01 0.53 -0.75 4.36 4.17 1nbwA1 GLN 525 HB2 0.02 0.13 0.16 -0.04 2.15 2.42 1nbwA1 GLN 525 HB3 0.03 -0.06 0.01 -0.04 2.02 1.96 1nbwA1 GLN 525 HG2 0.02 -0.07 0.03 -0.04 2.40 2.35 1nbwA1 GLN 525 HG3 0.02 0.06 0.06 -0.04 2.39 2.48 1nbwA1 GLN 525 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1nbwA1 GLN 525 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.63 1nbwA1 ALA 526 H 0.01 0.59 -0.22 -0.55 8.40 8.23 1nbwA1 ALA 526 HA -0.01 -0.01 0.35 -0.75 4.34 3.91 1nbwA1 ALA 526 HB3 -0.00 0.05 0.09 -0.04 1.41 1.50 1nbwA1 LYS 527 H 0.01 0.49 -0.27 -0.55 8.42 8.09 1nbwA1 LYS 527 HA 0.07 -0.06 0.37 -0.75 4.32 3.94 1nbwA1 LYS 527 HB2 0.00 0.18 0.13 -0.04 1.87 2.14 1nbwA1 LYS 527 HB3 0.07 -0.11 -0.03 -0.04 1.79 1.68 1nbwA1 LYS 527 HG2 0.07 -0.12 0.01 -0.04 1.46 1.39 1nbwA1 LYS 527 HG3 0.01 0.25 0.07 -0.04 1.46 1.75 1nbwA1 LYS 527 HD2 -0.09 0.05 -0.11 -0.04 1.69 1.50 1nbwA1 LYS 527 HD3 -0.10 -0.18 -0.06 -0.04 1.68 1.30 1nbwA1 LYS 527 HE2 -0.03 -0.14 -0.00 -0.04 2.99 2.78 1nbwA1 LYS 527 HE3 -0.02 0.10 0.02 -0.04 2.99 3.05 1nbwA1 GLU 528 H 0.02 0.56 -0.16 -0.55 8.60 8.48 1nbwA1 GLU 528 HA 0.05 -0.06 0.39 -0.75 4.29 3.92 1nbwA1 GLU 528 HB2 0.02 0.07 0.12 -0.04 2.09 2.26 1nbwA1 GLU 528 HB3 0.03 -0.04 -0.01 -0.04 1.99 1.93 1nbwA1 GLU 528 HG2 0.02 -0.08 0.02 -0.04 2.34 2.26 1nbwA1 GLU 528 HG3 0.01 0.47 0.16 -0.04 2.34 2.94 1nbwA1 LYS 529 H 0.00 0.75 -0.09 -0.55 8.42 8.53 1nbwA1 LYS 529 HA -0.00 0.01 0.34 -0.75 4.32 3.91 1nbwA1 LYS 529 HB2 -0.01 0.14 0.10 -0.04 1.87 2.06 1nbwA1 LYS 529 HB3 -0.02 -0.10 -0.00 -0.04 1.79 1.62 1nbwA1 LYS 529 HG2 0.00 -0.07 0.06 -0.04 1.46 1.41 1nbwA1 LYS 529 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 1nbwA1 LYS 529 HD2 0.03 -0.04 0.00 -0.04 1.69 1.64 1nbwA1 LYS 529 HD3 0.02 0.08 -0.17 -0.04 1.68 1.56 1nbwA1 LYS 529 HE2 -0.00 -0.11 -0.03 -0.04 2.99 2.81 1nbwA1 LYS 529 HE3 0.01 -0.07 0.09 -0.04 2.99 2.99 1nbwA1 VAL 530 H -0.07 0.35 -0.50 -0.55 8.24 7.47 1nbwA1 VAL 530 HA -0.13 0.16 0.74 -0.75 4.13 4.14 1nbwA1 VAL 530 HB -0.41 0.02 0.06 -0.04 2.12 1.75 1nbwA1 VAL 530 HG13 -0.54 -0.01 -0.38 -0.04 0.97 0.00 1nbwA1 VAL 530 HG23 -0.16 0.01 -0.21 -0.04 0.95 0.55 1nbwA1 PHE 531 H -0.09 0.41 0.08 -0.55 8.34 8.19 1nbwA1 PHE 531 HA -0.01 0.03 0.34 -0.75 4.62 4.22 1nbwA1 PHE 531 HB2 -0.02 0.20 0.12 -0.04 3.15 3.41 1nbwA1 PHE 531 HB3 -0.02 -0.01 -0.08 -0.04 3.06 2.91 1nbwA1 PHE 531 HD2 -0.02 0.05 -0.03 -0.04 7.28 7.24 1nbwA1 PHE 531 HE2 -0.02 -0.01 -0.10 -0.04 7.38 7.21 1nbwA1 PHE 531 HZ -0.01 -0.01 -0.14 -0.04 7.32 7.12 1nbwA1 VAL 532 H 0.10 0.38 0.05 -0.55 8.24 8.22 1nbwA1 VAL 532 HA 0.07 0.02 0.41 -0.75 4.13 3.87 1nbwA1 VAL 532 HB 0.05 0.24 0.08 -0.04 2.12 2.45 1nbwA1 VAL 532 HG13 0.06 -0.00 -0.12 -0.04 0.97 0.86 1nbwA1 VAL 532 HG23 0.05 -0.01 -0.06 -0.04 0.95 0.89 1nbwA1 THR 533 H 0.03 0.32 -0.42 -0.55 8.28 7.67 1nbwA1 THR 533 HA 0.02 0.04 0.37 -0.75 4.39 4.07 1nbwA1 THR 533 HB -0.02 0.24 -0.00 -0.04 4.32 4.50 1nbwA1 THR 533 HG23 -0.01 -0.03 -0.11 -0.04 1.22 1.03 1nbwA1 ASN 534 H 0.02 0.51 -0.17 -0.55 8.53 8.34 1nbwA1 ASN 534 HA 0.00 0.04 0.39 -0.75 4.76 4.44 1nbwA1 ASN 534 HB2 0.05 0.07 0.05 -0.04 2.88 3.01 1nbwA1 ASN 534 HB3 0.05 -0.08 -0.10 -0.04 2.79 2.62 1nbwA1 ASN 534 HD21 -0.05 0.32 0.08 -0.04 7.03 7.34 1nbwA1 ASN 534 HD22 -0.04 0.04 -0.09 -0.04 7.74 7.61 1nbwA1 CYS 535 H 0.06 0.60 -0.24 -0.55 8.50 8.37 1nbwA1 CYS 535 HA 0.01 -0.03 0.30 -0.75 4.58 4.10 1nbwA1 CYS 535 HB2 0.02 0.13 0.13 -0.04 2.97 3.21 1nbwA1 CYS 535 HB3 -0.01 0.00 -0.08 -0.04 2.97 2.84 1nbwA1 LEU 536 H -0.01 0.54 -0.22 -0.55 8.37 8.13 1nbwA1 LEU 536 HA -0.11 0.02 0.29 -0.75 4.35 3.79 1nbwA1 LEU 536 HB2 -0.02 0.15 0.08 -0.04 1.64 1.81 1nbwA1 LEU 536 HB3 -0.07 -0.04 -0.04 -0.04 1.64 1.45 1nbwA1 LEU 536 HG -0.00 0.13 0.03 -0.04 1.64 1.75 1nbwA1 LEU 536 HD13 0.07 -0.02 -0.08 -0.04 0.93 0.86 1nbwA1 LEU 536 HD23 -0.24 -0.01 -0.08 -0.04 0.89 0.52 1nbwA1 ARG 537 H -0.02 0.36 -0.45 -0.55 8.46 7.80 1nbwA1 ARG 537 HA -0.02 0.03 0.41 -0.75 4.34 4.00 1nbwA1 ARG 537 HB2 -0.01 0.20 0.11 -0.04 1.90 2.16 1nbwA1 ARG 537 HB3 -0.01 -0.01 -0.03 -0.04 1.80 1.72 1nbwA1 ARG 537 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.56 1nbwA1 ARG 537 HG3 -0.01 -0.00 0.01 -0.04 1.67 1.62 1nbwA1 ARG 537 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1nbwA1 ARG 537 HD3 -0.01 0.04 -0.07 -0.04 3.22 3.14 1nbwA1 ALA 538 H -0.02 0.61 -0.21 -0.55 8.40 8.23 1nbwA1 ALA 538 HA -0.02 0.03 0.42 -0.75 4.34 4.01 1nbwA1 ALA 538 HB3 -0.02 0.00 -0.04 -0.04 1.41 1.32 1nbwA1 LEU 539 H -0.05 0.55 -0.13 -0.55 8.37 8.19 1nbwA1 LEU 539 HA -0.04 0.05 0.44 -0.75 4.35 4.05 1nbwA1 LEU 539 HB2 -0.10 0.08 0.01 -0.04 1.64 1.58 1nbwA1 LEU 539 HB3 -0.08 -0.01 0.07 -0.04 1.64 1.58 1nbwA1 LEU 539 HG -0.05 0.09 -0.07 -0.04 1.64 1.57 1nbwA1 LEU 539 HD13 -0.09 0.04 -0.11 -0.04 0.93 0.73 1nbwA1 LEU 539 HD23 -0.03 -0.03 -0.13 -0.04 0.89 0.66 1nbwA1 ARG 540 H -0.05 0.34 -0.49 -0.55 8.46 7.70 1nbwA1 ARG 540 HA -0.05 -0.02 0.60 -0.75 4.34 4.12 1nbwA1 ARG 540 HB2 -0.07 0.25 0.08 -0.04 1.90 2.12 1nbwA1 ARG 540 HB3 -0.03 0.04 0.00 -0.04 1.80 1.76 1nbwA1 ARG 540 HG2 -0.02 -0.05 0.05 -0.04 1.67 1.61 1nbwA1 ARG 540 HG3 -0.04 -0.13 0.06 -0.04 1.67 1.52 1nbwA1 ARG 540 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1nbwA1 ARG 540 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 1nbwA1 GLN 541 H -0.03 0.25 -0.56 -0.55 8.47 7.58 1nbwA1 GLN 541 HA -0.01 0.13 0.66 -0.75 4.36 4.38 1nbwA1 GLN 541 HB2 -0.02 0.14 0.06 -0.04 2.15 2.29 1nbwA1 GLN 541 HB3 -0.02 0.08 0.03 -0.04 2.02 2.07 1nbwA1 GLN 541 HG2 -0.01 -0.04 0.17 -0.04 2.40 2.48 1nbwA1 GLN 541 HG3 -0.01 -0.01 0.07 -0.04 2.39 2.40 1nbwA1 GLN 541 HE21 0.00 -0.05 0.02 -0.04 6.97 6.90 1nbwA1 GLN 541 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 1nbwA1 VAL 542 H -0.02 0.23 -0.50 -0.55 8.24 7.40 1nbwA1 VAL 542 HA -0.01 0.19 0.79 -0.75 4.13 4.35 1nbwA1 VAL 542 HB -0.01 -0.06 0.12 -0.04 2.12 2.13 1nbwA1 VAL 542 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.76 1nbwA1 VAL 542 HG23 -0.02 -0.00 -0.08 -0.04 0.95 0.80 1nbwA1 SER 543 H -0.01 0.14 -0.72 -0.55 8.46 7.33 1nbwA1 SER 543 HA -0.01 0.03 0.27 -0.75 4.49 4.03 1nbwA1 SER 543 HB2 -0.00 0.02 0.08 -0.04 3.95 4.00 1nbwA1 SER 543 HB3 -0.01 0.20 0.53 -0.04 3.93 4.61 1nbwA1 PRO 544 HA -0.01 0.09 0.41 -0.51 4.44 4.43 1nbwA1 PRO 544 HB2 -0.00 0.03 0.03 -0.04 2.28 2.30 1nbwA1 PRO 544 HB3 -0.00 0.06 0.13 -0.04 2.02 2.16 1nbwA1 PRO 544 HG2 -0.00 0.03 0.02 -0.04 2.03 2.03 1nbwA1 PRO 544 HG3 -0.00 0.06 0.06 -0.04 2.03 2.10 1nbwA1 PRO 544 HD2 -0.00 0.09 0.18 -0.04 3.68 3.90 1nbwA1 PRO 544 HD3 -0.00 0.15 0.13 -0.04 3.65 3.88 1nbwA1 GLY 545 H -0.00 0.16 0.10 -0.55 8.43 8.14 1nbwA1 GLY 545 HA2 0.00 0.01 0.38 -0.51 4.01 3.89 1nbwA1 GLY 545 HA3 0.00 0.17 0.74 -0.51 4.01 4.41 1nbwA1 GLY 546 H -0.01 0.37 -0.42 -0.55 8.43 7.82 1nbwA1 GLY 546 HA2 -0.02 0.09 0.32 -0.51 4.01 3.89 1nbwA1 GLY 546 HA3 -0.01 0.12 0.62 -0.51 4.01 4.23 1nbwA1 SER 547 H -0.01 0.17 -0.01 -0.55 8.46 8.07 1nbwA1 SER 547 HA 0.01 0.14 0.39 -0.75 4.49 4.28 1nbwA1 SER 547 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.92 1nbwA1 SER 547 HB3 0.00 0.01 -0.01 -0.04 3.93 3.89 1nbwA1 ILE 548 H -0.05 0.17 -0.19 -0.55 8.25 7.64 1nbwA1 ILE 548 HA -0.10 0.08 0.22 -0.75 4.18 3.63 1nbwA1 ILE 548 HB -0.25 0.20 -0.19 -0.04 1.89 1.60 1nbwA1 ILE 548 HG12 -0.20 -0.08 -0.20 -0.04 1.49 0.97 1nbwA1 ILE 548 HG13 -0.15 -0.00 -0.29 -0.04 1.21 0.73 1nbwA1 ILE 548 HG23 -0.52 0.01 -0.23 -0.04 0.93 0.15 1nbwA1 ILE 548 HD13 -0.44 0.01 -0.08 -0.04 0.88 0.34 1nbwA1 ARG 549 H -0.00 1.22 0.22 -0.55 8.46 9.34 1nbwA1 ARG 549 HA 0.00 0.21 0.43 -0.75 4.34 4.22 1nbwA1 ARG 549 HB2 0.03 -0.12 -0.05 -0.04 1.90 1.71 1nbwA1 ARG 549 HB3 0.04 0.17 0.16 -0.04 1.80 2.13 1nbwA1 ARG 549 HG2 0.20 -0.05 0.18 -0.04 1.67 1.95 1nbwA1 ARG 549 HG3 0.09 0.40 0.30 -0.04 1.67 2.41 1nbwA1 ARG 549 HD2 0.13 -0.06 0.07 -0.04 3.22 3.32 1nbwA1 ARG 549 HD3 0.06 -0.10 0.04 -0.04 3.22 3.18 1nbwA1 ASP 550 H -0.02 -0.12 -1.04 -0.55 8.40 6.68 1nbwA1 ASP 550 HA -0.00 0.04 0.29 -0.75 4.63 4.21 1nbwA1 ASP 550 HB2 -0.02 -0.07 -0.12 -0.04 2.71 2.47 1nbwA1 ASP 550 HB3 -0.01 -0.00 -0.16 -0.04 2.70 2.48 1nbwA1 ILE 551 H -0.02 0.35 -0.36 -0.55 8.25 7.67 1nbwA1 ILE 551 HA 0.02 0.03 0.61 -0.75 4.18 4.08 1nbwA1 ILE 551 HB -0.03 0.10 0.01 -0.04 1.89 1.93 1nbwA1 ILE 551 HG12 -0.01 -0.07 -0.18 -0.04 1.49 1.20 1nbwA1 ILE 551 HG13 0.01 -0.00 -0.22 -0.04 1.21 0.95 1nbwA1 ILE 551 HG23 0.02 -0.03 -0.33 -0.04 0.93 0.55 1nbwA1 ILE 551 HD13 -0.01 -0.02 -0.26 -0.04 0.88 0.54 1nbwA1 ALA 552 H 0.07 0.29 0.19 -0.55 8.40 8.39 1nbwA1 ALA 552 HA -0.12 0.22 0.72 -0.75 4.34 4.40 1nbwA1 ALA 552 HB3 0.03 0.02 0.06 -0.04 1.41 1.49 1nbwA1 PHE 553 H 0.20 0.35 0.29 -0.55 8.34 8.63 1nbwA1 PHE 553 HA -0.01 0.30 1.14 -0.75 4.62 5.29 1nbwA1 PHE 553 HB2 -0.01 0.07 0.17 -0.04 3.15 3.34 1nbwA1 PHE 553 HB3 -0.01 -0.04 -0.01 -0.04 3.06 2.96 1nbwA1 PHE 553 HD2 -0.01 0.06 -0.05 -0.04 7.28 7.23 1nbwA1 PHE 553 HE2 -0.01 0.07 -0.01 -0.04 7.38 7.39 1nbwA1 PHE 553 HZ -0.01 -0.04 -0.05 -0.04 7.32 7.18 1nbwA1 VAL 554 H 0.07 0.90 0.37 -0.55 8.24 9.03 1nbwA1 VAL 554 HA 0.04 0.22 1.05 -0.75 4.13 4.69 1nbwA1 VAL 554 HB -0.00 0.05 0.09 -0.04 2.12 2.22 1nbwA1 VAL 554 HG13 -0.01 -0.05 -0.24 -0.04 0.97 0.63 1nbwA1 VAL 554 HG23 -0.01 -0.01 -0.25 -0.04 0.95 0.64 1nbwA1 VAL 555 H 0.02 0.64 0.40 -0.55 8.24 8.75 1nbwA1 VAL 555 HA 0.02 0.28 0.91 -0.75 4.13 4.59 1nbwA1 VAL 555 HB 0.00 -0.08 0.14 -0.04 2.12 2.15 1nbwA1 VAL 555 HG13 -0.00 -0.03 -0.12 -0.04 0.97 0.77 1nbwA1 VAL 555 HG23 0.02 0.05 -0.20 -0.04 0.95 0.79 1nbwA1 LEU 556 H -0.01 0.76 0.34 -0.55 8.37 8.91 1nbwA1 LEU 556 HA -0.04 0.16 0.96 -0.75 4.35 4.68 1nbwA1 LEU 556 HB2 -0.05 -0.02 0.00 -0.04 1.64 1.53 1nbwA1 LEU 556 HB3 -0.08 -0.02 0.01 -0.04 1.64 1.51 1nbwA1 LEU 556 HG -0.03 0.05 -0.17 -0.04 1.64 1.45 1nbwA1 LEU 556 HD13 -0.06 -0.02 -0.16 -0.04 0.93 0.65 1nbwA1 LEU 556 HD23 -0.05 -0.00 -0.13 -0.04 0.89 0.66 1nbwA1 VAL 557 H -0.04 0.74 0.46 -0.55 8.24 8.85 1nbwA1 VAL 557 HA -0.03 0.23 0.84 -0.75 4.13 4.42 1nbwA1 VAL 557 HB -0.02 0.04 -0.28 -0.04 2.12 1.82 1nbwA1 VAL 557 HG13 -0.01 -0.05 -0.19 -0.04 0.97 0.67 1nbwA1 VAL 557 HG23 -0.01 0.06 -0.26 -0.04 0.95 0.70 1nbwA1 GLY 558 H -0.02 0.29 0.17 -0.55 8.43 8.33 1nbwA1 GLY 558 HA2 -0.01 -0.05 0.37 -0.51 4.01 3.81 1nbwA1 GLY 558 HA3 -0.02 0.05 0.61 -0.51 4.01 4.13 1nbwA1 GLY 559 H -0.00 0.02 0.14 -0.55 8.43 8.04 1nbwA1 GLY 559 HA2 -0.01 0.12 0.35 -0.51 4.01 3.97 1nbwA1 GLY 559 HA3 0.00 -0.01 0.35 -0.51 4.01 3.84 1nbwA1 SER 560 H -0.05 0.64 0.05 -0.55 8.46 8.55 1nbwA1 SER 560 HA -0.06 0.09 0.56 -0.75 4.49 4.33 1nbwA1 SER 560 HB2 -0.39 0.05 0.01 -0.04 3.95 3.58 1nbwA1 SER 560 HB3 -0.32 -0.03 0.08 -0.04 3.93 3.62 1nbwA1 SER 561 H -0.10 0.44 -0.47 -0.55 8.46 7.77 1nbwA1 SER 561 HA -0.15 0.03 0.43 -0.75 4.49 4.04 1nbwA1 SER 561 HB2 -0.07 0.23 -0.27 -0.04 3.95 3.80 1nbwA1 SER 561 HB3 -0.06 0.04 -0.11 -0.04 3.93 3.77 1nbwA1 LEU 562 H -0.05 0.25 -0.47 -0.55 8.37 7.56 1nbwA1 LEU 562 HA -0.01 0.19 0.71 -0.75 4.35 4.49 1nbwA1 LEU 562 HB2 -0.01 0.11 0.09 -0.04 1.64 1.79 1nbwA1 LEU 562 HB3 0.01 -0.01 0.11 -0.04 1.64 1.71 1nbwA1 LEU 562 HG -0.01 -0.02 -0.12 -0.04 1.64 1.45 1nbwA1 LEU 562 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1nbwA1 LEU 562 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1nbwA1 ASP 563 H -0.05 0.23 -0.35 -0.55 8.40 7.68 1nbwA1 ASP 563 HA 0.05 0.09 0.45 -0.75 4.63 4.46 1nbwA1 ASP 563 HB2 -0.04 0.03 0.18 -0.04 2.71 2.84 1nbwA1 ASP 563 HB3 -0.09 -0.01 0.19 -0.04 2.70 2.75 1nbwA1 PHE 564 H 0.45 0.22 0.22 -0.55 8.34 8.68 1nbwA1 PHE 564 HA -0.01 0.17 0.39 -0.75 4.62 4.42 1nbwA1 PHE 564 HB2 0.01 -0.00 0.17 -0.04 3.15 3.29 1nbwA1 PHE 564 HB3 0.01 0.06 0.19 -0.04 3.06 3.27 1nbwA1 PHE 564 HD2 -0.01 -0.02 0.04 -0.04 7.28 7.25 1nbwA1 PHE 564 HE2 0.00 0.06 -0.18 -0.04 7.38 7.22 1nbwA1 PHE 564 HZ 0.03 0.03 -0.20 -0.04 7.32 7.14 1nbwA1 GLU 565 H -0.33 -0.12 -0.48 -0.55 8.60 7.13 1nbwA1 GLU 565 HA -0.23 0.28 1.06 -0.75 4.29 4.65 1nbwA1 GLU 565 HB2 -0.54 0.00 -0.02 -0.04 2.09 1.49 1nbwA1 GLU 565 HB3 -0.28 -0.02 -0.08 -0.04 1.99 1.57 1nbwA1 GLU 565 HG2 -0.39 0.06 -0.07 -0.04 2.34 1.90 1nbwA1 GLU 565 HG3 -1.93 -0.04 -0.36 -0.04 2.34 -0.03 1nbwA1 ILE 566 H -0.17 0.03 0.01 -0.55 8.25 7.58 1nbwA1 ILE 566 HA -0.07 0.02 0.32 -0.75 4.18 3.70 1nbwA1 ILE 566 HB -0.17 0.22 0.14 -0.04 1.89 2.04 1nbwA1 ILE 566 HG12 0.07 -0.02 0.03 -0.04 1.49 1.53 1nbwA1 ILE 566 HG13 -0.07 -0.06 0.09 -0.04 1.21 1.13 1nbwA1 ILE 566 HG23 -0.33 -0.02 -0.19 -0.04 0.93 0.35 1nbwA1 ILE 566 HD13 -0.04 0.01 0.05 -0.04 0.88 0.86 1nbwA1 PRO 567 HA -0.08 0.04 0.43 -0.51 4.44 4.32 1nbwA1 PRO 567 HB2 -0.04 -0.01 -0.02 -0.04 2.28 2.16 1nbwA1 PRO 567 HB3 -0.06 0.02 0.07 -0.04 2.02 2.00 1nbwA1 PRO 567 HG2 -0.04 0.00 -0.06 -0.04 2.03 1.89 1nbwA1 PRO 567 HG3 -0.04 0.27 0.01 -0.04 2.03 2.23 1nbwA1 PRO 567 HD2 -0.09 0.08 -0.16 -0.04 3.68 3.47 1nbwA1 PRO 567 HD3 -0.11 0.11 0.05 -0.04 3.65 3.66 1nbwA1 GLN 568 H -0.06 0.25 -0.28 -0.55 8.47 7.84 1nbwA1 GLN 568 HA -0.03 0.10 0.48 -0.75 4.36 4.15 1nbwA1 GLN 568 HB2 -0.03 0.01 -0.03 -0.04 2.15 2.05 1nbwA1 GLN 568 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 1nbwA1 GLN 568 HG2 -0.07 0.10 0.11 -0.04 2.40 2.50 1nbwA1 GLN 568 HG3 -0.02 0.03 0.06 -0.04 2.39 2.42 1nbwA1 GLN 568 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 1nbwA1 GLN 568 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 1nbwA1 LEU 569 H -0.05 0.54 -0.18 -0.55 8.37 8.13 1nbwA1 LEU 569 HA -0.02 0.04 0.40 -0.75 4.35 4.02 1nbwA1 LEU 569 HB2 -0.02 0.10 0.09 -0.04 1.64 1.77 1nbwA1 LEU 569 HB3 0.01 -0.06 -0.04 -0.04 1.64 1.50 1nbwA1 LEU 569 HG -0.06 0.11 -0.02 -0.04 1.64 1.62 1nbwA1 LEU 569 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.72 1nbwA1 LEU 569 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 1nbwA1 ILE 570 H -0.03 0.43 -0.29 -0.55 8.25 7.82 1nbwA1 ILE 570 HA 0.01 -0.01 0.39 -0.75 4.18 3.81 1nbwA1 ILE 570 HB -0.03 0.12 0.02 -0.04 1.89 1.95 1nbwA1 ILE 570 HG12 0.03 -0.04 -0.15 -0.04 1.49 1.28 1nbwA1 ILE 570 HG13 -0.00 0.07 -0.06 -0.04 1.21 1.17 1nbwA1 ILE 570 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 1nbwA1 ILE 570 HD13 -0.06 -0.03 -0.17 -0.04 0.88 0.58 1nbwA1 THR 571 H -0.03 0.40 -0.22 -0.55 8.28 7.88 1nbwA1 THR 571 HA -0.03 0.02 0.36 -0.75 4.39 3.99 1nbwA1 THR 571 HB -0.03 0.03 0.20 -0.04 4.32 4.48 1nbwA1 THR 571 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.08 1nbwA1 GLU 572 H -0.04 0.59 -0.18 -0.55 8.60 8.43 1nbwA1 GLU 572 HA -0.12 0.04 0.41 -0.75 4.29 3.86 1nbwA1 GLU 572 HB2 -0.02 -0.00 0.10 -0.04 2.09 2.13 1nbwA1 GLU 572 HB3 -0.01 0.08 0.21 -0.04 1.99 2.22 1nbwA1 GLU 572 HG2 0.04 -0.05 -0.02 -0.04 2.34 2.27 1nbwA1 GLU 572 HG3 0.06 0.01 -0.24 -0.04 2.34 2.12 1nbwA1 ALA 573 H -0.00 0.58 0.03 -0.55 8.40 8.46 1nbwA1 ALA 573 HA 0.13 -0.01 0.34 -0.75 4.34 4.05 1nbwA1 ALA 573 HB3 0.08 -0.02 0.09 -0.04 1.41 1.52 1nbwA1 LEU 574 H 0.01 0.56 -0.13 -0.55 8.37 8.27 1nbwA1 LEU 574 HA 0.22 -0.02 0.33 -0.75 4.35 4.12 1nbwA1 LEU 574 HB2 -0.01 0.28 0.03 -0.04 1.64 1.90 1nbwA1 LEU 574 HB3 -0.00 0.02 -0.19 -0.04 1.64 1.43 1nbwA1 LEU 574 HG -0.03 -0.00 -0.09 -0.04 1.64 1.48 1nbwA1 LEU 574 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.80 1nbwA1 LEU 574 HD23 -0.02 -0.02 -0.18 -0.04 0.89 0.63 1nbwA1 SER 575 H -0.14 0.44 -0.43 -0.55 8.46 7.77 1nbwA1 SER 575 HA -0.08 0.23 0.47 -0.75 4.49 4.36 1nbwA1 SER 575 HB2 -0.13 -0.11 0.10 -0.04 3.95 3.77 1nbwA1 SER 575 HB3 -0.13 0.16 0.20 -0.04 3.93 4.12 1nbwA1 HIS 576 H -0.34 0.45 -0.17 -0.55 8.41 7.81 1nbwA1 HIS 576 HA -0.09 0.03 0.45 -0.75 4.63 4.27 1nbwA1 HIS 576 HB2 -0.27 0.11 0.10 -0.04 3.26 3.17 1nbwA1 HIS 576 HB3 -0.24 -0.07 0.10 -0.04 3.20 2.95 1nbwA1 HIS 576 HD2 -0.06 -0.02 -0.00 -0.04 6.97 6.84 1nbwA1 HIS 576 HE1 -0.02 -0.10 -0.10 -0.04 7.75 7.49 1nbwA1 TYR 577 H 0.16 0.35 -0.44 -0.55 8.29 7.81 1nbwA1 TYR 577 HA 0.01 0.12 0.72 -0.75 4.56 4.66 1nbwA1 TYR 577 HB2 -0.02 0.10 0.03 -0.04 3.06 3.13 1nbwA1 TYR 577 HB3 -0.01 -0.03 0.13 -0.04 2.98 3.03 1nbwA1 TYR 577 HD2 0.01 0.06 0.00 -0.04 7.15 7.18 1nbwA1 TYR 577 HE2 0.03 -0.02 -0.07 -0.04 6.85 6.74 1nbwA1 GLY 578 H 0.02 0.54 -0.45 -0.55 8.43 7.98 1nbwA1 GLY 578 HA2 -0.03 0.02 0.32 -0.51 4.01 3.81 1nbwA1 GLY 578 HA3 -0.01 -0.00 0.42 -0.51 4.01 3.91 1nbwA1 VAL 579 H 0.02 0.23 -0.27 -0.55 8.24 7.67 1nbwA1 VAL 579 HA -0.13 0.26 0.74 -0.75 4.13 4.24 1nbwA1 VAL 579 HB -0.01 -0.04 -0.10 -0.04 2.12 1.93 1nbwA1 VAL 579 HG13 -0.07 -0.04 -0.43 -0.04 0.97 0.39 1nbwA1 VAL 579 HG23 -0.02 0.08 -0.12 -0.04 0.95 0.85 1nbwA1 VAL 580 H -0.29 0.68 0.29 -0.55 8.24 8.36 1nbwA1 VAL 580 HA -0.11 0.12 0.82 -0.75 4.13 4.20 1nbwA1 VAL 580 HB -0.50 0.00 0.29 -0.04 2.12 1.87 1nbwA1 VAL 580 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.85 1nbwA1 VAL 580 HG23 -0.31 0.03 0.01 -0.04 0.95 0.63 1nbwA1 ALA 581 H -0.04 0.29 0.17 -0.55 8.40 8.27 1nbwA1 ALA 581 HA 0.01 0.36 0.94 -0.75 4.34 4.89 1nbwA1 ALA 581 HB3 -0.02 -0.01 -0.20 -0.04 1.41 1.13 1nbwA1 GLY 582 H 0.00 0.36 0.21 -0.55 8.43 8.45 1nbwA1 GLY 582 HA2 -0.02 0.02 0.34 -0.51 4.01 3.85 1nbwA1 GLY 582 HA3 0.00 0.15 0.39 -0.51 4.01 4.04 1nbwA1 GLN 583 H -0.01 0.13 0.13 -0.55 8.47 8.18 1nbwA1 GLN 583 HA -0.03 0.01 0.60 -0.75 4.36 4.18 1nbwA1 GLN 583 HB2 -0.02 -0.02 0.18 -0.04 2.15 2.25 1nbwA1 GLN 583 HB3 -0.01 -0.01 0.17 -0.04 2.02 2.13 1nbwA1 GLN 583 HG2 -0.01 0.21 -0.11 -0.04 2.40 2.45 1nbwA1 GLN 583 HG3 -0.02 0.00 0.11 -0.04 2.39 2.44 1nbwA1 GLN 583 HE21 0.01 -0.06 0.06 -0.04 6.97 6.93 1nbwA1 GLN 583 HE22 -0.02 0.51 0.21 -0.04 7.69 8.36 1nbwA1 GLY 584 H -0.02 0.71 0.41 -0.55 8.43 9.00 1nbwA1 GLY 584 HA2 -0.00 0.10 0.31 -0.51 4.01 3.91 1nbwA1 GLY 584 HA3 -0.01 -0.09 0.26 -0.51 4.01 3.67 1nbwA1 ASN 585 H -0.01 0.14 -0.10 -0.55 8.53 8.02 1nbwA1 ASN 585 HA 0.00 -0.00 0.46 -0.75 4.76 4.47 1nbwA1 ASN 585 HB2 0.00 0.18 -0.17 -0.04 2.88 2.86 1nbwA1 ASN 585 HB3 -0.00 0.03 0.13 -0.04 2.79 2.91 1nbwA1 ASN 585 HD21 0.01 0.19 -0.19 -0.04 7.03 7.00 1nbwA1 ASN 585 HD22 0.00 0.04 -0.01 -0.04 7.74 7.74 1nbwA1 ILE 586 H -0.00 0.47 0.05 -0.55 8.25 8.22 1nbwA1 ILE 586 HA -0.01 0.08 0.29 -0.75 4.18 3.78 1nbwA1 ILE 586 HB -0.00 0.12 0.14 -0.04 1.89 2.10 1nbwA1 ILE 586 HG12 -0.00 -0.16 -0.21 -0.04 1.49 1.07 1nbwA1 ILE 586 HG13 -0.01 0.19 -0.16 -0.04 1.21 1.19 1nbwA1 ILE 586 HG23 -0.01 0.00 -0.22 -0.04 0.93 0.66 1nbwA1 ILE 586 HD13 -0.01 -0.04 -0.04 -0.04 0.88 0.75 1nbwA1 ARG 587 H -0.02 0.18 -0.00 -0.55 8.46 8.07 1nbwA1 ARG 587 HA -0.03 0.15 0.39 -0.75 4.34 4.10 1nbwA1 ARG 587 HB2 -0.01 0.01 -0.29 -0.04 1.90 1.57 1nbwA1 ARG 587 HB3 -0.02 0.04 0.19 -0.04 1.80 1.97 1nbwA1 ARG 587 HG2 -0.03 0.06 0.03 -0.04 1.67 1.69 1nbwA1 ARG 587 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.61 1nbwA1 ARG 587 HD2 -0.01 0.00 -0.06 -0.04 3.22 3.11 1nbwA1 ARG 587 HD3 -0.01 -0.07 -0.13 -0.04 3.22 2.97 1nbwA1 GLY 588 H -0.01 0.43 -0.45 -0.55 8.43 7.85 1nbwA1 GLY 588 HA2 -0.01 0.04 0.33 -0.51 4.01 3.86 1nbwA1 GLY 588 HA3 -0.01 0.06 0.47 -0.51 4.01 4.01 1nbwA1 THR 589 H 0.00 0.29 -0.27 -0.55 8.28 7.75 1nbwA1 THR 589 HA 0.02 0.21 0.86 -0.75 4.39 4.72 1nbwA1 THR 589 HB 0.04 -0.04 0.06 -0.04 4.32 4.33 1nbwA1 THR 589 HG23 0.03 0.05 -0.22 -0.04 1.22 1.04 1nbwA1 GLU 590 H 0.01 0.45 0.10 -0.55 8.60 8.62 1nbwA1 GLU 590 HA 0.02 0.19 0.59 -0.75 4.29 4.33 1nbwA1 GLU 590 HB2 0.01 0.04 0.05 -0.04 2.09 2.15 1nbwA1 GLU 590 HB3 0.01 -0.14 -0.10 -0.04 1.99 1.73 1nbwA1 GLU 590 HG2 0.01 0.08 -0.08 -0.04 2.34 2.31 1nbwA1 GLU 590 HG3 0.01 -0.09 -0.12 -0.04 2.34 2.11 1nbwA1 GLY 591 H 0.01 0.02 -0.19 -0.55 8.43 7.71 1nbwA1 GLY 591 HA2 0.00 0.16 0.33 -0.51 4.01 3.99 1nbwA1 GLY 591 HA3 0.01 0.16 0.55 -0.51 4.01 4.22 1nbwA1 PRO 592 HA -0.01 -0.02 0.41 -0.51 4.44 4.31 1nbwA1 PRO 592 HB2 -0.02 -0.20 0.30 -0.04 2.28 2.31 1nbwA1 PRO 592 HB3 -0.02 0.13 0.22 -0.04 2.02 2.32 1nbwA1 PRO 592 HG2 -0.01 -0.07 -0.02 -0.04 2.03 1.90 1nbwA1 PRO 592 HG3 -0.01 0.12 -0.05 -0.04 2.03 2.05 1nbwA1 PRO 592 HD2 0.00 0.11 0.15 -0.04 3.68 3.90 1nbwA1 PRO 592 HD3 -0.00 0.24 0.14 -0.04 3.65 3.99 1nbwA1 ARG 593 H 0.00 0.66 -0.24 -0.55 8.46 8.33 1nbwA1 ARG 593 HA 0.00 -0.05 0.61 -0.75 4.34 4.16 1nbwA1 ARG 593 HB2 0.01 0.14 -0.22 -0.04 1.90 1.78 1nbwA1 ARG 593 HB3 0.01 -0.15 0.04 -0.04 1.80 1.66 1nbwA1 ARG 593 HG2 0.00 0.04 -0.39 -0.04 1.67 1.29 1nbwA1 ARG 593 HG3 0.01 0.07 -0.59 -0.04 1.67 1.12 1nbwA1 ARG 593 HD2 0.01 0.12 -0.11 -0.04 3.22 3.21 1nbwA1 ARG 593 HD3 0.01 -0.11 -0.11 -0.04 3.22 2.98 1nbwA1 ASN 594 H 0.01 0.12 0.07 -0.55 8.53 8.17 1nbwA1 ASN 594 HA 0.01 -0.07 0.24 -0.75 4.76 4.19 1nbwA1 ASN 594 HB2 0.01 0.05 -0.39 -0.04 2.88 2.51 1nbwA1 ASN 594 HB3 0.01 0.18 -0.01 -0.04 2.79 2.93 1nbwA1 ASN 594 HD21 0.02 0.32 -0.17 -0.04 7.03 7.16 1nbwA1 ASN 594 HD22 0.02 -0.04 -0.02 -0.04 7.74 7.66 1nbwA1 ALA 595 H 0.00 0.06 -0.53 -0.55 8.40 7.39 1nbwA1 ALA 595 HA -0.00 0.19 0.20 -0.75 4.34 3.97 1nbwA1 ALA 595 HB3 -0.00 0.04 -0.07 -0.04 1.41 1.33 1nbwA1 VAL 596 H 0.01 0.05 -0.14 -0.55 8.24 7.60 1nbwA1 VAL 596 HA 0.00 0.18 0.11 -0.75 4.13 3.67 1nbwA1 VAL 596 HB 0.02 -0.06 -0.04 -0.04 2.12 2.00 1nbwA1 VAL 596 HG13 0.02 0.02 -0.22 -0.04 0.97 0.75 1nbwA1 VAL 596 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 1nbwA1 ALA 597 H 0.01 -0.02 -0.40 -0.55 8.40 7.45 1nbwA1 ALA 597 HA 0.02 0.04 0.11 -0.75 4.34 3.76 1nbwA1 ALA 597 HB3 0.02 0.04 -0.18 -0.04 1.41 1.24 1nbwA1 THR 598 H 0.00 0.55 -0.34 -0.55 8.28 7.95 1nbwA1 THR 598 HA -0.00 0.05 0.46 -0.75 4.39 4.14 1nbwA1 THR 598 HB -0.01 0.08 0.14 -0.04 4.32 4.48 1nbwA1 THR 598 HG23 -0.02 0.00 -0.13 -0.04 1.22 1.03 1nbwA1 GLY 599 H -0.01 0.44 -0.13 -0.55 8.43 8.19 1nbwA1 GLY 599 HA2 -0.03 0.03 0.29 -0.51 4.01 3.80 1nbwA1 GLY 599 HA3 -0.02 0.19 0.39 -0.51 4.01 4.06 1nbwA1 LEU 600 H -0.00 0.52 -0.29 -0.55 8.37 8.04 1nbwA1 LEU 600 HA -0.03 -0.02 0.37 -0.75 4.35 3.91 1nbwA1 LEU 600 HB2 0.03 0.10 0.05 -0.04 1.64 1.78 1nbwA1 LEU 600 HB3 0.09 0.00 -0.00 -0.04 1.64 1.69 1nbwA1 LEU 600 HG 0.03 0.08 -0.11 -0.04 1.64 1.60 1nbwA1 LEU 600 HD13 0.05 0.01 -0.23 -0.04 0.93 0.72 1nbwA1 LEU 600 HD23 0.06 -0.02 -0.17 -0.04 0.89 0.72 1nbwA1 LEU 601 H -0.02 0.38 -0.30 -0.55 8.37 7.88 1nbwA1 LEU 601 HA -0.06 -0.00 0.34 -0.75 4.35 3.87 1nbwA1 LEU 601 HB2 -0.01 0.12 0.22 -0.04 1.64 1.92 1nbwA1 LEU 601 HB3 -0.03 0.08 0.03 -0.04 1.64 1.68 1nbwA1 LEU 601 HG 0.01 0.19 -0.12 -0.04 1.64 1.68 1nbwA1 LEU 601 HD13 0.00 -0.01 -0.25 -0.04 0.93 0.64 1nbwA1 LEU 601 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.66 1nbwA1 LEU 602 H -0.06 0.66 -0.07 -0.55 8.37 8.36 1nbwA1 LEU 602 HA -0.07 0.04 0.31 -0.75 4.35 3.88 1nbwA1 LEU 602 HB2 -0.05 0.06 0.11 -0.04 1.64 1.71 1nbwA1 LEU 602 HB3 -0.05 -0.01 -0.05 -0.04 1.64 1.48 1nbwA1 LEU 602 HG -0.04 0.09 -0.03 -0.04 1.64 1.62 1nbwA1 LEU 602 HD13 -0.04 -0.02 -0.15 -0.04 0.93 0.68 1nbwA1 LEU 602 HD23 -0.04 -0.00 -0.05 -0.04 0.89 0.76 1nbwA1 ALA 603 H -0.11 0.52 -0.26 -0.55 8.40 8.00 1nbwA1 ALA 603 HA -0.11 0.02 0.30 -0.75 4.34 3.79 1nbwA1 ALA 603 HB3 -0.13 0.01 0.06 -0.04 1.41 1.31 1nbwA1 GLY 604 H -0.46 0.56 -0.19 -0.55 8.43 7.80 1nbwA1 GLY 604 HA2 -0.96 -0.05 0.35 -0.51 4.01 2.85 1nbwA1 GLY 604 HA3 -1.05 0.02 0.25 -0.51 4.01 2.72 1nbwA1 GLN 605 H -0.18 0.48 -0.33 -0.55 8.47 7.89 1nbwA1 GLN 605 HA -0.08 0.07 0.55 -0.75 4.36 4.14 1nbwA1 GLN 605 HB2 -0.07 0.10 0.07 -0.04 2.15 2.21 1nbwA1 GLN 605 HB3 -0.05 -0.06 0.04 -0.04 2.02 1.90 1nbwA1 GLN 605 HG2 -0.06 -0.06 -0.05 -0.04 2.40 2.19 1nbwA1 GLN 605 HG3 -0.09 0.33 -0.03 -0.04 2.39 2.57 1nbwA1 GLN 605 HE21 -0.00 0.00 -0.15 -0.04 6.97 6.78 1nbwA1 GLN 605 HE22 -0.01 -0.03 -0.15 -0.04 7.69 7.45 1nbwA1 ALA 606 H -0.11 0.32 -0.23 -0.55 8.40 7.83 1nbwA1 ALA 606 HA -0.05 0.09 0.62 -0.75 4.34 4.25 1nbwA1 ALA 606 HB3 -0.05 -0.03 0.05 -0.04 1.41 1.34 1nbwA1 ASN 607 H -0.11 0.14 -0.38 -0.55 8.53 7.63 1nbwA1 ASN 607 HA -0.02 0.01 0.18 -0.75 4.76 4.18 1nbwA1 ASN 607 HB2 -0.14 0.12 0.07 -0.04 2.88 2.89 1nbwA1 ASN 607 HB3 0.03 0.10 0.06 -0.04 2.79 2.94 1nbwA1 ASN 607 HD21 0.19 -0.05 -0.04 -0.04 7.03 7.09 1nbwA1 ASN 607 HD22 0.45 -0.00 -0.04 -0.04 7.74 8.11