============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 14 1.000 35.534 -7.513 20.102 -99.200 -91.000 TRP 43 1.040 33.565 10.513 9.640 -99.200 -91.000 TRP6 43 1.020 33.592 8.323 10.531 -99.200 -91.000 TYR 49 0.840 14.885 1.608 7.556 -99.200 -91.000 PHE 50 1.000 18.038 0.633 15.197 -99.200 -91.000 PHE 62 1.000 28.283 18.295 15.552 -99.200 -91.000 TYR 71 0.840 23.222 3.938 17.153 -99.200 -91.000 PHE 88 1.000 25.642 3.169 12.216 -99.200 -91.000 TYR 90 0.840 27.922 8.994 12.468 -99.200 -91.000 TYR 91 0.840 27.510 15.491 4.182 -99.200 -91.000 PHE 102 1.000 22.946 -2.513 13.862 -99.200 -91.000 PHE 106 1.000 13.597 -14.686 18.531 -99.200 -91.000 TYR 108 0.840 22.074 -15.731 15.886 -99.200 -91.000 TRP 110 1.040 16.689 -23.172 9.161 -99.200 -91.000 TRP6 110 1.020 16.730 -24.541 7.235 -99.200 -91.000 TYR 111 0.840 16.561 -16.924 9.398 -99.200 -91.000 TRP 114 1.040 24.431 -12.534 7.098 -99.200 -91.000 TRP6 114 1.020 26.059 -13.600 5.753 -99.200 -91.000 TRP 115 1.040 30.361 -7.277 9.658 -99.200 -91.000 TRP6 115 1.020 32.104 -5.723 9.271 -99.200 -91.000 TYR 120 0.840 25.694 3.956 0.099 -99.200 -91.000 TYR 131 0.840 18.252 -4.395 5.541 -99.200 -91.000 TYR 135 0.840 20.703 -9.285 4.873 -99.200 -91.000 TYR 136 0.840 18.351 -8.653 0.667 -99.200 -91.000 TYR 140 0.840 33.547 -7.552 4.855 -99.200 -91.000 TRP 146 1.040 39.780 -8.654 14.033 -99.200 -91.000 TRP6 146 1.020 39.396 -6.462 14.831 -99.200 -91.000 HIS 147 0.900 35.712 -10.831 7.555 -99.200 -91.000 TYR 153 0.840 34.033 8.113 -2.804 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gwyA1 ALA 1 HA -0.00 -0.07 0.15 -0.75 4.34 3.66 1gwyA1 ALA 1 HB3 -0.00 -0.02 -0.01 -0.04 1.41 1.34 1gwyA1 LEU 2 H -0.00 0.01 0.06 -0.55 8.37 7.89 1gwyA1 LEU 2 HA 0.01 0.20 0.76 -0.75 4.35 4.57 1gwyA1 LEU 2 HB2 -0.01 -0.05 0.05 -0.04 1.64 1.59 1gwyA1 LEU 2 HB3 0.00 -0.04 -0.09 -0.04 1.64 1.48 1gwyA1 LEU 2 HG -0.00 0.01 -0.19 -0.04 1.64 1.42 1gwyA1 LEU 2 HD13 -0.01 0.01 -0.16 -0.04 0.93 0.74 1gwyA1 LEU 2 HD23 0.00 0.02 -0.08 -0.04 0.89 0.79 1gwyA1 ALA 3 H -0.01 0.02 0.05 -0.55 8.40 7.92 1gwyA1 ALA 3 HA 0.03 0.00 0.18 -0.75 4.34 3.80 1gwyA1 ALA 3 HB3 -0.03 -0.01 -0.08 -0.04 1.41 1.25 1gwyA1 GLY 4 H 0.11 0.78 0.35 -0.55 8.43 9.12 1gwyA1 GLY 4 HA2 0.12 0.15 0.46 -0.51 4.01 4.23 1gwyA1 GLY 4 HA3 0.07 0.06 0.79 -0.51 4.01 4.43 1gwyA1 THR 5 H 0.05 0.27 0.13 -0.55 8.28 8.18 1gwyA1 THR 5 HA 0.05 0.16 1.00 -0.75 4.39 4.84 1gwyA1 THR 5 HB 0.03 -0.07 0.17 -0.04 4.32 4.40 1gwyA1 THR 5 HG23 0.03 0.03 -0.25 -0.04 1.22 0.99 1gwyA1 ILE 6 H 0.04 0.18 0.25 -0.55 8.25 8.17 1gwyA1 ILE 6 HA 0.02 0.29 1.20 -0.75 4.18 4.93 1gwyA1 ILE 6 HB 0.00 -0.00 0.05 -0.04 1.89 1.90 1gwyA1 ILE 6 HG12 0.05 -0.04 0.14 -0.04 1.49 1.60 1gwyA1 ILE 6 HG13 0.03 -0.03 0.08 -0.04 1.21 1.25 1gwyA1 ILE 6 HG23 0.04 0.01 -0.08 -0.04 0.93 0.87 1gwyA1 ILE 6 HD13 0.04 0.03 0.03 -0.04 0.88 0.94 1gwyA1 ILE 7 H 0.00 0.61 0.33 -0.55 8.25 8.64 1gwyA1 ILE 7 HA 0.00 0.20 0.86 -0.75 4.18 4.49 1gwyA1 ILE 7 HB 0.01 -0.07 0.08 -0.04 1.89 1.86 1gwyA1 ILE 7 HG12 0.01 0.09 -0.11 -0.04 1.49 1.43 1gwyA1 ILE 7 HG13 0.01 0.01 -0.42 -0.04 1.21 0.76 1gwyA1 ILE 7 HG23 0.01 0.01 -0.24 -0.04 0.93 0.68 1gwyA1 ILE 7 HD13 0.02 -0.01 -0.22 -0.04 0.88 0.62 1gwyA1 ALA 8 H -0.00 0.15 0.15 -0.55 8.40 8.15 1gwyA1 ALA 8 HA -0.02 0.16 0.58 -0.75 4.34 4.31 1gwyA1 ALA 8 HB3 -0.01 0.01 0.14 -0.04 1.41 1.52 1gwyA1 GLY 9 H -0.03 0.76 0.52 -0.55 8.43 9.13 1gwyA1 GLY 9 HA2 -0.01 -0.00 0.27 -0.51 4.01 3.76 1gwyA1 GLY 9 HA3 -0.02 0.10 0.17 -0.51 4.01 3.75 1gwyA1 ALA 10 H -0.01 0.10 -0.25 -0.55 8.40 7.69 1gwyA1 ALA 10 HA 0.01 0.11 0.36 -0.75 4.34 4.07 1gwyA1 ALA 10 HB3 -0.00 0.00 0.03 -0.04 1.41 1.40 1gwyA1 SER 11 H 0.01 0.42 -0.45 -0.55 8.46 7.89 1gwyA1 SER 11 HA 0.02 0.16 0.66 -0.75 4.49 4.58 1gwyA1 SER 11 HB2 0.01 -0.04 0.09 -0.04 3.95 3.97 1gwyA1 SER 11 HB3 0.01 -0.06 0.02 -0.04 3.93 3.86 1gwyA1 LEU 12 H 0.03 0.38 -0.30 -0.55 8.37 7.94 1gwyA1 LEU 12 HA 0.05 -0.04 0.41 -0.75 4.35 4.01 1gwyA1 LEU 12 HB2 0.04 -0.02 -0.00 -0.04 1.64 1.61 1gwyA1 LEU 12 HB3 0.07 0.12 0.09 -0.04 1.64 1.88 1gwyA1 LEU 12 HG 0.11 -0.03 -0.34 -0.04 1.64 1.34 1gwyA1 LEU 12 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.84 1gwyA1 LEU 12 HD23 0.08 0.01 -0.19 -0.04 0.89 0.75 1gwyA1 THR 13 H 0.07 0.12 0.26 -0.55 8.28 8.18 1gwyA1 THR 13 HA 0.17 0.27 0.78 -0.75 4.39 4.86 1gwyA1 THR 13 HB 0.11 -0.11 0.15 -0.04 4.32 4.43 1gwyA1 THR 13 HG23 0.05 0.11 -0.30 -0.04 1.22 1.03 1gwyA1 PHE 14 H 0.32 0.25 0.13 -0.55 8.34 8.50 1gwyA1 PHE 14 HA -0.01 0.11 0.45 -0.75 4.62 4.42 1gwyA1 PHE 14 HB2 0.04 0.02 0.13 -0.04 3.15 3.30 1gwyA1 PHE 14 HB3 0.00 0.06 -0.03 -0.04 3.06 3.05 1gwyA1 PHE 14 HD2 0.00 -0.03 -0.09 -0.04 7.28 7.12 1gwyA1 PHE 14 HE2 -0.16 0.01 -0.08 -0.04 7.38 7.12 1gwyA1 PHE 14 HZ -0.32 0.01 -0.16 -0.04 7.32 6.81 1gwyA1 GLN 15 H 0.13 0.10 -0.14 -0.55 8.47 8.02 1gwyA1 GLN 15 HA 0.05 0.13 0.40 -0.75 4.36 4.18 1gwyA1 GLN 15 HB2 0.05 0.04 0.07 -0.04 2.15 2.27 1gwyA1 GLN 15 HB3 0.05 -0.02 0.05 -0.04 2.02 2.05 1gwyA1 GLN 15 HG2 0.02 -0.00 -0.24 -0.04 2.40 2.13 1gwyA1 GLN 15 HG3 0.02 0.03 -0.01 -0.04 2.39 2.40 1gwyA1 GLN 15 HE21 0.01 0.03 -0.03 -0.04 6.97 6.94 1gwyA1 GLN 15 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 1gwyA1 VAL 16 H 0.05 0.07 -0.25 -0.55 8.24 7.55 1gwyA1 VAL 16 HA 0.01 0.10 0.37 -0.75 4.13 3.85 1gwyA1 VAL 16 HB 0.03 -0.01 0.15 -0.04 2.12 2.25 1gwyA1 VAL 16 HG13 0.01 0.02 -0.16 -0.04 0.97 0.79 1gwyA1 VAL 16 HG23 0.02 0.03 0.04 -0.04 0.95 1.00 1gwyA1 LEU 17 H -0.02 0.43 -0.17 -0.55 8.37 8.06 1gwyA1 LEU 17 HA -0.08 0.05 0.35 -0.75 4.35 3.92 1gwyA1 LEU 17 HB2 -0.27 0.03 0.08 -0.04 1.64 1.44 1gwyA1 LEU 17 HB3 -0.24 -0.01 -0.02 -0.04 1.64 1.33 1gwyA1 LEU 17 HG -0.04 0.08 -0.05 -0.04 1.64 1.59 1gwyA1 LEU 17 HD13 -0.19 -0.02 -0.22 -0.04 0.93 0.46 1gwyA1 LEU 17 HD23 -0.06 -0.01 -0.32 -0.04 0.89 0.46 1gwyA1 ASP 18 H -0.07 0.50 -0.32 -0.55 8.40 7.96 1gwyA1 ASP 18 HA -0.10 0.05 0.44 -0.75 4.63 4.27 1gwyA1 ASP 18 HB2 -0.05 0.13 0.14 -0.04 2.71 2.88 1gwyA1 ASP 18 HB3 -0.02 0.05 0.07 -0.04 2.70 2.76 1gwyA1 LYS 19 H -0.03 0.46 -0.24 -0.55 8.42 8.05 1gwyA1 LYS 19 HA -0.02 0.04 0.49 -0.75 4.32 4.08 1gwyA1 LYS 19 HB2 -0.01 0.12 0.15 -0.04 1.87 2.09 1gwyA1 LYS 19 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.72 1gwyA1 LYS 19 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 1gwyA1 LYS 19 HG3 -0.00 0.11 0.02 -0.04 1.46 1.55 1gwyA1 LYS 19 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.55 1gwyA1 LYS 19 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 1gwyA1 LYS 19 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1gwyA1 LYS 19 HE3 0.01 -0.04 -0.08 -0.04 2.99 2.84 1gwyA1 VAL 20 H -0.05 0.34 -0.37 -0.55 8.24 7.61 1gwyA1 VAL 20 HA -0.03 -0.04 0.44 -0.75 4.13 3.74 1gwyA1 VAL 20 HB -0.07 0.24 0.19 -0.04 2.12 2.44 1gwyA1 VAL 20 HG13 -0.07 -0.01 -0.10 -0.04 0.97 0.76 1gwyA1 VAL 20 HG23 -0.03 0.02 -0.06 -0.04 0.95 0.85 1gwyA1 LEU 21 H -0.07 0.36 -0.21 -0.55 8.37 7.90 1gwyA1 LEU 21 HA -0.07 0.03 0.31 -0.75 4.35 3.87 1gwyA1 LEU 21 HB2 -0.06 0.16 0.14 -0.04 1.64 1.84 1gwyA1 LEU 21 HB3 -0.06 -0.01 -0.06 -0.04 1.64 1.47 1gwyA1 LEU 21 HG -0.12 0.09 -0.01 -0.04 1.64 1.56 1gwyA1 LEU 21 HD13 -0.11 -0.03 -0.19 -0.04 0.93 0.56 1gwyA1 LEU 21 HD23 -0.10 0.06 -0.19 -0.04 0.89 0.62 1gwyA1 GLU 22 H -0.04 0.38 -0.29 -0.55 8.60 8.10 1gwyA1 GLU 22 HA -0.02 0.05 0.38 -0.75 4.29 3.94 1gwyA1 GLU 22 HB2 -0.02 0.03 0.13 -0.04 2.09 2.19 1gwyA1 GLU 22 HB3 -0.02 0.11 0.10 -0.04 1.99 2.14 1gwyA1 GLU 22 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.21 1gwyA1 GLU 22 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 1gwyA1 GLU 23 H -0.03 0.38 -0.28 -0.55 8.60 8.12 1gwyA1 GLU 23 HA -0.02 0.05 0.42 -0.75 4.29 3.98 1gwyA1 GLU 23 HB2 -0.02 -0.03 0.13 -0.04 2.09 2.13 1gwyA1 GLU 23 HB3 -0.02 -0.02 0.12 -0.04 1.99 2.03 1gwyA1 GLU 23 HG2 -0.03 0.13 0.23 -0.04 2.34 2.63 1gwyA1 GLU 23 HG3 -0.04 0.07 -0.09 -0.04 2.34 2.25 1gwyA1 LEU 24 H -0.04 0.39 -0.59 -0.55 8.37 7.59 1gwyA1 LEU 24 HA -0.04 0.00 0.46 -0.75 4.35 4.02 1gwyA1 LEU 24 HB2 -0.04 0.26 0.06 -0.04 1.64 1.89 1gwyA1 LEU 24 HB3 -0.04 -0.07 0.00 -0.04 1.64 1.49 1gwyA1 LEU 24 HG -0.06 0.13 -0.01 -0.04 1.64 1.66 1gwyA1 LEU 24 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 1gwyA1 LEU 24 HD23 -0.07 -0.04 -0.10 -0.04 0.89 0.63 1gwyA1 GLY 25 H -0.02 0.39 -0.32 -0.55 8.43 7.94 1gwyA1 GLY 25 HA2 -0.01 0.03 0.27 -0.51 4.01 3.78 1gwyA1 GLY 25 HA3 -0.02 0.03 0.42 -0.51 4.01 3.94 1gwyA1 LYS 26 H -0.01 0.11 0.11 -0.55 8.42 8.08 1gwyA1 LYS 26 HA -0.00 0.13 0.64 -0.75 4.32 4.34 1gwyA1 LYS 26 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.91 1gwyA1 LYS 26 HB3 -0.00 -0.01 0.23 -0.04 1.79 1.97 1gwyA1 LYS 26 HG2 0.00 0.02 -0.02 -0.04 1.46 1.42 1gwyA1 LYS 26 HG3 0.00 -0.02 0.01 -0.04 1.46 1.40 1gwyA1 LYS 26 HD2 0.01 0.06 -0.44 -0.04 1.69 1.28 1gwyA1 LYS 26 HD3 0.01 -0.02 -0.10 -0.04 1.68 1.53 1gwyA1 LYS 26 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1gwyA1 LYS 26 HE3 0.00 0.02 0.04 -0.04 2.99 3.01 1gwyA1 VAL 27 H -0.00 0.46 0.07 -0.55 8.24 8.23 1gwyA1 VAL 27 HA 0.01 0.04 0.67 -0.75 4.13 4.10 1gwyA1 VAL 27 HB -0.01 0.07 -0.20 -0.04 2.12 1.95 1gwyA1 VAL 27 HG13 -0.01 0.02 -0.17 -0.04 0.97 0.77 1gwyA1 VAL 27 HG23 0.02 -0.04 -0.02 -0.04 0.95 0.86 1gwyA1 SER 28 H 0.04 0.16 0.10 -0.55 8.46 8.22 1gwyA1 SER 28 HA 0.02 0.07 0.39 -0.75 4.49 4.22 1gwyA1 SER 28 HB2 0.02 -0.00 0.12 -0.04 3.95 4.04 1gwyA1 SER 28 HB3 0.04 -0.03 0.11 -0.04 3.93 4.01 1gwyA1 ARG 29 H 0.05 0.09 -0.28 -0.55 8.46 7.77 1gwyA1 ARG 29 HA 0.04 0.37 0.95 -0.75 4.34 4.95 1gwyA1 ARG 29 HB2 0.11 -0.08 0.17 -0.04 1.90 2.05 1gwyA1 ARG 29 HB3 0.09 -0.01 0.03 -0.04 1.80 1.87 1gwyA1 ARG 29 HG2 0.05 -0.12 -0.36 -0.04 1.67 1.20 1gwyA1 ARG 29 HG3 0.15 -0.01 -0.02 -0.04 1.67 1.75 1gwyA1 ARG 29 HD2 0.02 0.05 -0.02 -0.04 3.22 3.23 1gwyA1 ARG 29 HD3 0.02 0.06 0.25 -0.04 3.22 3.51 1gwyA1 LYS 30 H 0.02 0.68 0.44 -0.55 8.42 9.00 1gwyA1 LYS 30 HA 0.01 0.07 0.75 -0.75 4.32 4.39 1gwyA1 LYS 30 HB2 -0.05 0.02 0.19 -0.04 1.87 1.99 1gwyA1 LYS 30 HB3 -0.02 0.03 0.05 -0.04 1.79 1.81 1gwyA1 LYS 30 HG2 -0.01 -0.01 -0.17 -0.04 1.46 1.23 1gwyA1 LYS 30 HG3 -0.04 -0.11 -0.06 -0.04 1.46 1.22 1gwyA1 LYS 30 HD2 -0.04 0.02 0.01 -0.04 1.69 1.64 1gwyA1 LYS 30 HD3 -0.02 0.02 -0.08 -0.04 1.68 1.55 1gwyA1 LYS 30 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 1gwyA1 LYS 30 HE3 -0.03 -0.15 -0.06 -0.04 2.99 2.71 1gwyA1 ILE 31 H -0.10 0.64 0.36 -0.55 8.25 8.60 1gwyA1 ILE 31 HA -0.15 0.35 0.83 -0.75 4.18 4.46 1gwyA1 ILE 31 HB -0.20 0.06 -0.24 -0.04 1.89 1.46 1gwyA1 ILE 31 HG12 -0.35 0.00 -0.45 -0.04 1.49 0.65 1gwyA1 ILE 31 HG13 -0.23 0.01 -0.24 -0.04 1.21 0.71 1gwyA1 ILE 31 HG23 -0.75 -0.03 -0.19 -0.04 0.93 -0.08 1gwyA1 ILE 31 HD13 -0.49 -0.02 -0.23 -0.04 0.88 0.10 1gwyA1 ALA 32 H -0.19 0.64 0.35 -0.55 8.40 8.65 1gwyA1 ALA 32 HA -0.14 0.19 1.01 -0.75 4.34 4.65 1gwyA1 ALA 32 HB3 -0.14 -0.04 0.12 -0.04 1.41 1.31 1gwyA1 VAL 33 H -0.06 0.83 0.35 -0.55 8.24 8.81 1gwyA1 VAL 33 HA -0.06 0.28 1.13 -0.75 4.13 4.73 1gwyA1 VAL 33 HB 0.16 -0.08 -0.09 -0.04 2.12 2.07 1gwyA1 VAL 33 HG13 0.29 0.00 -0.21 -0.04 0.97 1.01 1gwyA1 VAL 33 HG23 -0.08 0.00 -0.37 -0.04 0.95 0.46 1gwyA1 GLY 34 H 0.01 0.67 0.36 -0.55 8.43 8.93 1gwyA1 GLY 34 HA2 0.06 0.45 1.02 -0.51 4.01 5.04 1gwyA1 GLY 34 HA3 0.03 -0.07 0.36 -0.51 4.01 3.83 1gwyA1 ILE 35 H 0.10 0.50 0.24 -0.55 8.25 8.54 1gwyA1 ILE 35 HA 0.16 0.29 1.09 -0.75 4.18 4.97 1gwyA1 ILE 35 HB 0.24 -0.04 0.09 -0.04 1.89 2.14 1gwyA1 ILE 35 HG12 0.24 0.05 -0.17 -0.04 1.49 1.57 1gwyA1 ILE 35 HG13 0.27 -0.06 -0.38 -0.04 1.21 1.00 1gwyA1 ILE 35 HG23 0.39 -0.01 -0.23 -0.04 0.93 1.05 1gwyA1 ILE 35 HD13 0.44 0.00 -0.17 -0.04 0.88 1.11 1gwyA1 ASP 36 H 0.13 0.82 0.40 -0.55 8.40 9.20 1gwyA1 ASP 36 HA -0.02 0.07 0.71 -0.75 4.63 4.64 1gwyA1 ASP 36 HB2 0.06 0.05 0.07 -0.04 2.71 2.85 1gwyA1 ASP 36 HB3 0.08 -0.05 0.27 -0.04 2.70 2.96 1gwyA1 ASN 37 H -0.27 0.75 0.33 -0.55 8.53 8.80 1gwyA1 ASN 37 HA -0.28 0.06 0.84 -0.75 4.76 4.63 1gwyA1 ASN 37 HB2 -2.25 -0.01 0.09 -0.04 2.88 0.67 1gwyA1 ASN 37 HB3 -0.78 0.27 0.28 -0.04 2.79 2.53 1gwyA1 ASN 37 HD21 -0.87 0.36 0.02 -0.04 7.03 6.50 1gwyA1 ASN 37 HD22 -1.01 0.37 -0.13 -0.04 7.74 6.93 1gwyA1 GLU 38 H 0.04 0.72 0.35 -0.55 8.60 9.16 1gwyA1 GLU 38 HA -0.06 -0.01 0.92 -0.75 4.29 4.39 1gwyA1 GLU 38 HB2 0.04 0.15 0.12 -0.04 2.09 2.37 1gwyA1 GLU 38 HB3 0.01 -0.03 0.23 -0.04 1.99 2.16 1gwyA1 GLU 38 HG2 -0.00 -0.02 -0.40 -0.04 2.34 1.88 1gwyA1 GLU 38 HG3 0.01 0.02 -0.09 -0.04 2.34 2.24 1gwyA1 SER 39 H 0.01 0.10 -0.08 -0.55 8.46 7.94 1gwyA1 SER 39 HA 0.14 0.12 0.35 -0.75 4.49 4.35 1gwyA1 SER 39 HB2 0.29 0.05 0.01 -0.04 3.95 4.26 1gwyA1 SER 39 HB3 0.51 0.01 0.02 -0.04 3.93 4.43 1gwyA1 GLY 40 H -0.01 0.02 -0.24 -0.55 8.43 7.65 1gwyA1 GLY 40 HA2 0.01 0.02 0.27 -0.51 4.01 3.79 1gwyA1 GLY 40 HA3 0.04 0.24 0.75 -0.51 4.01 4.52 1gwyA1 GLY 41 H 0.03 0.12 -0.13 -0.55 8.43 7.90 1gwyA1 GLY 41 HA2 0.01 0.14 0.72 -0.51 4.01 4.37 1gwyA1 GLY 41 HA3 0.07 0.07 0.24 -0.51 4.01 3.88 1gwyA1 THR 42 H 0.02 0.14 0.18 -0.55 8.28 8.06 1gwyA1 THR 42 HA -0.15 0.25 0.52 -0.75 4.39 4.26 1gwyA1 THR 42 HB -0.00 -0.08 0.12 -0.04 4.32 4.32 1gwyA1 THR 42 HG23 0.07 0.00 -0.01 -0.04 1.22 1.24 1gwyA1 TRP 43 H 0.13 0.37 0.23 -0.55 7.97 8.14 1gwyA1 TRP 43 HA 0.10 0.20 1.02 -0.75 4.62 5.19 1gwyA1 TRP 43 HB2 0.12 -0.02 -0.03 -0.04 3.23 3.26 1gwyA1 TRP 43 HB3 0.27 -0.01 -0.15 -0.04 3.23 3.30 1gwyA1 TRP 43 HD1 0.03 0.01 -0.31 -0.04 7.22 6.91 1gwyA1 TRP 43 HE1 0.01 -0.07 -0.05 -0.04 10.20 10.05 1gwyA1 TRP 43 HE3 -0.47 0.02 -0.11 -0.04 7.59 6.99 1gwyA1 TRP 43 HZ2 0.02 -0.04 0.00 -0.04 7.44 7.38 1gwyA1 TRP 43 HZ3 -0.16 0.00 -0.14 -0.04 7.13 6.80 1gwyA1 TRP 43 HH2 0.01 0.00 -0.17 -0.04 7.19 7.00 1gwyA1 THR 44 H 0.39 0.74 0.29 -0.55 8.28 9.16 1gwyA1 THR 44 HA 0.25 0.34 1.13 -0.75 4.39 5.36 1gwyA1 THR 44 HB 0.28 -0.06 0.12 -0.04 4.32 4.62 1gwyA1 THR 44 HG23 0.01 0.06 -0.00 -0.04 1.22 1.25 1gwyA1 ALA 45 H -0.06 0.66 0.27 -0.55 8.40 8.73 1gwyA1 ALA 45 HA -1.02 -0.06 0.47 -0.75 4.34 2.98 1gwyA1 ALA 45 HB3 -0.34 0.05 -0.08 -0.04 1.41 1.00 1gwyA1 LEU 46 H -0.34 0.53 0.39 -0.55 8.37 8.40 1gwyA1 LEU 46 HA -0.10 0.15 0.80 -0.75 4.35 4.45 1gwyA1 LEU 46 HB2 -0.08 0.09 -0.01 -0.04 1.64 1.60 1gwyA1 LEU 46 HB3 -0.07 -0.14 0.15 -0.04 1.64 1.54 1gwyA1 LEU 46 HG -0.10 -0.04 -0.13 -0.04 1.64 1.34 1gwyA1 LEU 46 HD13 -0.08 0.02 -0.09 -0.04 0.93 0.74 1gwyA1 LEU 46 HD23 -0.06 0.02 -0.31 -0.04 0.89 0.50 1gwyA1 ASN 47 H -0.07 0.22 0.36 -0.55 8.53 8.49 1gwyA1 ASN 47 HA -0.04 0.15 0.52 -0.75 4.76 4.64 1gwyA1 ASN 47 HB2 0.03 0.04 0.15 -0.04 2.88 3.06 1gwyA1 ASN 47 HB3 -0.02 0.17 -0.21 -0.04 2.79 2.69 1gwyA1 ASN 47 HD21 0.03 0.37 -0.05 -0.04 7.03 7.34 1gwyA1 ASN 47 HD22 0.07 0.09 -0.15 -0.04 7.74 7.72 1gwyA1 ALA 48 H 0.09 0.28 0.22 -0.55 8.40 8.45 1gwyA1 ALA 48 HA 0.20 0.15 1.13 -0.75 4.34 5.06 1gwyA1 ALA 48 HB3 0.28 0.02 -0.01 -0.04 1.41 1.66 1gwyA1 TYR 49 H 0.16 0.86 0.32 -0.55 8.29 9.08 1gwyA1 TYR 49 HA 0.10 0.19 0.91 -0.75 4.56 5.01 1gwyA1 TYR 49 HB2 0.01 0.14 -0.30 -0.04 3.06 2.87 1gwyA1 TYR 49 HB3 -0.02 -0.02 -0.00 -0.04 2.98 2.89 1gwyA1 TYR 49 HD2 -0.02 0.02 -0.13 -0.04 7.15 6.98 1gwyA1 TYR 49 HE2 -0.08 0.03 -0.11 -0.04 6.85 6.65 1gwyA1 PHE 50 H 0.00 0.23 0.05 -0.55 8.34 8.07 1gwyA1 PHE 50 HA -0.30 0.13 0.98 -0.75 4.62 4.68 1gwyA1 PHE 50 HB2 -0.14 -0.02 0.06 -0.04 3.15 3.00 1gwyA1 PHE 50 HB3 -0.15 0.17 -0.31 -0.04 3.06 2.73 1gwyA1 PHE 50 HD2 0.02 0.09 -0.30 -0.04 7.28 7.05 1gwyA1 PHE 50 HE2 0.25 -0.04 -0.16 -0.04 7.38 7.40 1gwyA1 PHE 50 HZ 0.12 0.06 -0.18 -0.04 7.32 7.28 1gwyA1 ARG 51 H -0.45 0.50 0.33 -0.55 8.46 8.29 1gwyA1 ARG 51 HA -0.41 0.05 0.54 -0.75 4.34 3.77 1gwyA1 ARG 51 HB2 -0.58 -0.07 -0.01 -0.04 1.90 1.20 1gwyA1 ARG 51 HB3 -0.52 0.02 0.00 -0.04 1.80 1.26 1gwyA1 ARG 51 HG2 -0.24 0.02 -0.13 -0.04 1.67 1.27 1gwyA1 ARG 51 HG3 -0.21 -0.03 0.02 -0.04 1.67 1.41 1gwyA1 ARG 51 HD2 -1.47 -0.03 -0.09 -0.04 3.22 1.59 1gwyA1 ARG 51 HD3 -0.58 0.00 -0.11 -0.04 3.22 2.50 1gwyA1 SER 52 H -0.12 0.47 0.20 -0.55 8.46 8.46 1gwyA1 SER 52 HA -0.05 0.15 0.75 -0.75 4.49 4.59 1gwyA1 SER 52 HB2 -0.08 0.05 -0.14 -0.04 3.95 3.74 1gwyA1 SER 52 HB3 -0.02 -0.13 -0.11 -0.04 3.93 3.63 1gwyA1 GLY 53 H -0.00 0.05 0.15 -0.55 8.43 8.08 1gwyA1 GLY 53 HA2 0.01 -0.15 0.44 -0.51 4.01 3.80 1gwyA1 GLY 53 HA3 0.13 0.24 0.77 -0.51 4.01 4.64 1gwyA1 THR 54 H -0.10 0.79 0.37 -0.55 8.28 8.79 1gwyA1 THR 54 HA -0.86 0.08 0.61 -0.75 4.39 3.47 1gwyA1 THR 54 HB -0.19 0.06 -0.26 -0.04 4.32 3.89 1gwyA1 THR 54 HG23 -0.14 -0.00 -0.24 -0.04 1.22 0.80 1gwyA1 THR 55 H -0.46 0.30 0.23 -0.55 8.28 7.80 1gwyA1 THR 55 HA -0.25 0.13 0.79 -0.75 4.39 4.31 1gwyA1 THR 55 HB -0.31 0.03 0.01 -0.04 4.32 4.01 1gwyA1 THR 55 HG23 -0.10 -0.00 -0.02 -0.04 1.22 1.05 1gwyA1 ASP 56 H -0.13 0.16 0.10 -0.55 8.40 7.98 1gwyA1 ASP 56 HA -0.07 0.22 0.92 -0.75 4.63 4.94 1gwyA1 ASP 56 HB2 -0.06 0.02 0.01 -0.04 2.71 2.63 1gwyA1 ASP 56 HB3 -0.05 0.02 0.14 -0.04 2.70 2.77 1gwyA1 VAL 57 H -0.06 0.05 -0.02 -0.55 8.24 7.66 1gwyA1 VAL 57 HA 0.02 0.27 0.92 -0.75 4.13 4.58 1gwyA1 VAL 57 HB 0.07 0.09 -0.02 -0.04 2.12 2.22 1gwyA1 VAL 57 HG13 -0.02 -0.00 -0.24 -0.04 0.97 0.67 1gwyA1 VAL 57 HG23 0.01 -0.05 -0.18 -0.04 0.95 0.68 1gwyA1 ILE 58 H 0.07 0.22 0.13 -0.55 8.25 8.13 1gwyA1 ILE 58 HA 0.10 0.12 0.78 -0.75 4.18 4.42 1gwyA1 ILE 58 HB 0.03 0.03 0.06 -0.04 1.89 1.97 1gwyA1 ILE 58 HG12 0.02 0.02 -0.07 -0.04 1.49 1.42 1gwyA1 ILE 58 HG13 0.03 -0.05 -0.12 -0.04 1.21 1.03 1gwyA1 ILE 58 HG23 -0.00 0.07 -0.05 -0.04 0.93 0.90 1gwyA1 ILE 58 HD13 0.01 0.01 -0.00 -0.04 0.88 0.85 1gwyA1 LEU 59 H -0.01 0.08 0.07 -0.55 8.37 7.97 1gwyA1 LEU 59 HA -0.23 0.06 0.36 -0.75 4.35 3.78 1gwyA1 LEU 59 HB2 -0.19 -0.02 -0.01 -0.04 1.64 1.38 1gwyA1 LEU 59 HB3 -0.25 0.09 -0.16 -0.04 1.64 1.28 1gwyA1 LEU 59 HG -0.39 -0.01 -0.06 -0.04 1.64 1.14 1gwyA1 LEU 59 HD13 -0.24 0.00 -0.24 -0.04 0.93 0.41 1gwyA1 LEU 59 HD23 -1.21 0.00 -0.12 -0.04 0.89 -0.48 1gwyA1 PRO 60 HA 0.05 0.09 0.37 -0.51 4.44 4.45 1gwyA1 PRO 60 HB2 0.15 -0.06 -0.06 -0.04 2.28 2.27 1gwyA1 PRO 60 HB3 0.09 0.04 -0.13 -0.04 2.02 1.98 1gwyA1 PRO 60 HG2 0.09 -0.09 0.05 -0.04 2.03 2.03 1gwyA1 PRO 60 HG3 0.08 0.04 -0.22 -0.04 2.03 1.89 1gwyA1 PRO 60 HD2 0.09 -0.02 0.07 -0.04 3.68 3.78 1gwyA1 PRO 60 HD3 0.09 0.16 0.25 -0.04 3.65 4.11 1gwyA1 GLU 61 H -0.03 0.12 0.20 -0.55 8.60 8.35 1gwyA1 GLU 61 HA -0.21 0.06 0.39 -0.75 4.29 3.77 1gwyA1 GLU 61 HB2 -0.20 0.05 0.17 -0.04 2.09 2.07 1gwyA1 GLU 61 HB3 -0.32 -0.04 0.15 -0.04 1.99 1.75 1gwyA1 GLU 61 HG2 -2.05 -0.03 -0.15 -0.04 2.34 0.07 1gwyA1 GLU 61 HG3 -0.52 0.04 0.10 -0.04 2.34 1.91 1gwyA1 PHE 62 H 0.08 0.14 -0.03 -0.55 8.34 7.98 1gwyA1 PHE 62 HA 0.17 0.36 1.14 -0.75 4.62 5.54 1gwyA1 PHE 62 HB2 0.06 -0.03 0.07 -0.04 3.15 3.20 1gwyA1 PHE 62 HB3 0.07 -0.02 0.01 -0.04 3.06 3.08 1gwyA1 PHE 62 HD2 0.08 0.03 0.00 -0.04 7.28 7.35 1gwyA1 PHE 62 HE2 0.06 0.00 -0.02 -0.04 7.38 7.38 1gwyA1 PHE 62 HZ 0.05 0.00 -0.02 -0.04 7.32 7.31 1gwyA1 VAL 63 H 0.27 0.56 0.17 -0.55 8.24 8.69 1gwyA1 VAL 63 HA 0.01 0.22 0.89 -0.75 4.13 4.50 1gwyA1 VAL 63 HB -0.09 -0.12 0.15 -0.04 2.12 2.02 1gwyA1 VAL 63 HG13 -0.31 0.02 -0.12 -0.04 0.97 0.51 1gwyA1 VAL 63 HG23 0.08 0.02 -0.33 -0.04 0.95 0.68 1gwyA1 PRO 64 HA -0.08 -0.08 0.47 -0.51 4.44 4.24 1gwyA1 PRO 64 HB2 -0.06 0.10 -0.03 -0.04 2.28 2.26 1gwyA1 PRO 64 HB3 -0.04 0.01 0.10 -0.04 2.02 2.04 1gwyA1 PRO 64 HG2 -0.01 0.07 0.01 -0.04 2.03 2.06 1gwyA1 PRO 64 HG3 0.00 0.01 -0.00 -0.04 2.03 2.00 1gwyA1 PRO 64 HD2 -0.02 0.11 0.09 -0.04 3.68 3.83 1gwyA1 PRO 64 HD3 0.08 0.23 -0.31 -0.04 3.65 3.61 1gwyA1 ASN 65 H -0.11 0.02 0.02 -0.55 8.53 7.91 1gwyA1 ASN 65 HA -0.25 0.10 0.38 -0.75 4.76 4.24 1gwyA1 ASN 65 HB2 -0.08 -0.07 -0.24 -0.04 2.88 2.45 1gwyA1 ASN 65 HB3 -0.07 0.05 -0.03 -0.04 2.79 2.70 1gwyA1 ASN 65 HD21 -0.03 0.04 -0.04 -0.04 7.03 6.96 1gwyA1 ASN 65 HD22 -0.03 0.05 -0.10 -0.04 7.74 7.61 1gwyA1 THR 66 H -0.14 0.55 0.44 -0.55 8.28 8.57 1gwyA1 THR 66 HA -0.07 -0.01 0.39 -0.75 4.39 3.95 1gwyA1 THR 66 HB -0.04 -0.09 0.19 -0.04 4.32 4.34 1gwyA1 THR 66 HG23 -0.04 -0.02 -0.35 -0.04 1.22 0.76 1gwyA1 LYS 67 H -0.17 0.47 -0.23 -0.55 8.42 7.94 1gwyA1 LYS 67 HA -0.06 -0.03 1.11 -0.75 4.32 4.58 1gwyA1 LYS 67 HB2 -0.12 0.10 -0.02 -0.04 1.87 1.79 1gwyA1 LYS 67 HB3 -0.06 0.04 0.04 -0.04 1.79 1.78 1gwyA1 LYS 67 HG2 -0.07 0.13 -0.30 -0.04 1.46 1.17 1gwyA1 LYS 67 HG3 -0.04 -0.03 -0.09 -0.04 1.46 1.26 1gwyA1 LYS 67 HD2 -0.02 0.00 -0.23 -0.04 1.69 1.40 1gwyA1 LYS 67 HD3 -0.04 -0.05 -0.17 -0.04 1.68 1.38 1gwyA1 LYS 67 HE2 -0.03 0.06 -0.10 -0.04 2.99 2.87 1gwyA1 LYS 67 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.85 1gwyA1 ALA 68 H -0.04 0.75 0.28 -0.55 8.40 8.84 1gwyA1 ALA 68 HA -0.07 0.27 1.22 -0.75 4.34 5.00 1gwyA1 ALA 68 HB3 0.01 -0.03 -0.13 -0.04 1.41 1.22 1gwyA1 LEU 69 H -0.00 0.50 0.36 -0.55 8.37 8.68 1gwyA1 LEU 69 HA 0.02 0.21 0.90 -0.75 4.35 4.73 1gwyA1 LEU 69 HB2 0.05 0.07 0.02 -0.04 1.64 1.74 1gwyA1 LEU 69 HB3 -0.03 0.00 0.02 -0.04 1.64 1.59 1gwyA1 LEU 69 HG 0.07 -0.18 0.18 -0.04 1.64 1.67 1gwyA1 LEU 69 HD13 0.05 0.01 -0.37 -0.04 0.93 0.58 1gwyA1 LEU 69 HD23 -0.21 0.01 -0.08 -0.04 0.89 0.56 1gwyA1 LEU 70 H 0.06 0.59 0.38 -0.55 8.37 8.86 1gwyA1 LEU 70 HA 0.06 0.29 1.07 -0.75 4.35 5.02 1gwyA1 LEU 70 HB2 0.04 0.12 0.21 -0.04 1.64 1.97 1gwyA1 LEU 70 HB3 0.03 -0.06 -0.07 -0.04 1.64 1.49 1gwyA1 LEU 70 HG 0.03 -0.00 -0.25 -0.04 1.64 1.37 1gwyA1 LEU 70 HD13 0.01 0.00 -0.17 -0.04 0.93 0.74 1gwyA1 LEU 70 HD23 0.02 0.00 -0.12 -0.04 0.89 0.75 1gwyA1 TYR 71 H 0.10 0.74 0.42 -0.55 8.29 8.99 1gwyA1 TYR 71 HA -0.02 0.08 0.77 -0.75 4.56 4.64 1gwyA1 TYR 71 HB2 -0.08 0.02 -0.30 -0.04 3.06 2.65 1gwyA1 TYR 71 HB3 -0.10 -0.03 -0.11 -0.04 2.98 2.70 1gwyA1 TYR 71 HD2 -0.09 0.03 -0.15 -0.04 7.15 6.90 1gwyA1 TYR 71 HE2 0.12 0.02 -0.28 -0.04 6.85 6.67 1gwyA1 SER 72 H -0.82 0.27 0.18 -0.55 8.46 7.54 1gwyA1 SER 72 HA -0.23 0.22 0.75 -0.75 4.49 4.47 1gwyA1 SER 72 HB2 -0.14 0.17 0.18 -0.04 3.95 4.12 1gwyA1 SER 72 HB3 -0.12 -0.05 -0.13 -0.04 3.93 3.59 1gwyA1 GLY 73 H -0.16 0.60 0.41 -0.55 8.43 8.74 1gwyA1 GLY 73 HA2 -0.02 0.16 0.84 -0.51 4.01 4.49 1gwyA1 GLY 73 HA3 0.29 -0.02 0.29 -0.51 4.01 4.06 1gwyA1 ARG 74 H 0.05 0.67 0.41 -0.55 8.46 9.03 1gwyA1 ARG 74 HA 0.04 0.12 0.79 -0.75 4.34 4.53 1gwyA1 ARG 74 HB2 -0.01 0.07 0.15 -0.04 1.90 2.08 1gwyA1 ARG 74 HB3 -0.03 -0.00 -0.09 -0.04 1.80 1.64 1gwyA1 ARG 74 HG2 -0.08 -0.12 -0.15 -0.04 1.67 1.28 1gwyA1 ARG 74 HG3 -0.05 0.10 -0.27 -0.04 1.67 1.40 1gwyA1 ARG 74 HD2 -0.03 0.05 -0.09 -0.04 3.22 3.11 1gwyA1 ARG 74 HD3 -0.05 0.03 -0.09 -0.04 3.22 3.07 1gwyA1 LYS 75 H 0.05 0.51 0.21 -0.55 8.42 8.63 1gwyA1 LYS 75 HA 0.05 0.24 0.42 -0.75 4.32 4.29 1gwyA1 LYS 75 HB2 0.04 0.00 0.01 -0.04 1.87 1.89 1gwyA1 LYS 75 HB3 0.09 -0.08 0.05 -0.04 1.79 1.82 1gwyA1 LYS 75 HG2 0.05 -0.06 0.13 -0.04 1.46 1.54 1gwyA1 LYS 75 HG3 0.03 0.19 -0.23 -0.04 1.46 1.41 1gwyA1 LYS 75 HD2 0.19 0.03 0.12 -0.04 1.69 1.98 1gwyA1 LYS 75 HD3 0.11 -0.25 0.09 -0.04 1.68 1.59 1gwyA1 LYS 75 HE2 0.02 -0.02 0.21 -0.04 2.99 3.16 1gwyA1 LYS 75 HE3 0.17 -0.12 0.20 -0.04 2.99 3.21 1gwyA1 ASP 76 H -0.01 0.03 0.14 -0.55 8.40 8.01 1gwyA1 ASP 76 HA -0.04 0.02 0.41 -0.75 4.63 4.26 1gwyA1 ASP 76 HB2 -0.05 -0.03 0.06 -0.04 2.71 2.65 1gwyA1 ASP 76 HB3 -0.04 0.09 0.01 -0.04 2.70 2.71 1gwyA1 THR 77 H -0.03 0.04 0.15 -0.55 8.28 7.88 1gwyA1 THR 77 HA -0.01 0.12 0.53 -0.75 4.39 4.27 1gwyA1 THR 77 HB -0.02 0.05 0.11 -0.04 4.32 4.42 1gwyA1 THR 77 HG23 -0.03 -0.02 -0.00 -0.04 1.22 1.13 1gwyA1 GLY 78 H -0.00 0.10 0.20 -0.55 8.43 8.19 1gwyA1 GLY 78 HA2 -0.01 0.00 0.34 -0.51 4.01 3.84 1gwyA1 GLY 78 HA3 -0.02 0.18 0.67 -0.51 4.01 4.33 1gwyA1 PRO 79 HA -0.03 0.08 0.41 -0.51 4.44 4.40 1gwyA1 PRO 79 HB2 -0.03 0.01 0.23 -0.04 2.28 2.45 1gwyA1 PRO 79 HB3 -0.01 0.00 0.13 -0.04 2.02 2.10 1gwyA1 PRO 79 HG2 -0.03 0.05 0.03 -0.04 2.03 2.04 1gwyA1 PRO 79 HG3 -0.02 0.02 0.09 -0.04 2.03 2.08 1gwyA1 PRO 79 HD2 -0.02 0.16 0.20 -0.04 3.68 3.98 1gwyA1 PRO 79 HD3 -0.01 0.09 0.17 -0.04 3.65 3.85 1gwyA1 VAL 80 H -0.08 0.76 -0.17 -0.55 8.24 8.20 1gwyA1 VAL 80 HA -0.13 0.12 0.88 -0.75 4.13 4.25 1gwyA1 VAL 80 HB -0.11 -0.06 -0.11 -0.04 2.12 1.80 1gwyA1 VAL 80 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.66 1gwyA1 VAL 80 HG23 -0.07 -0.01 -0.25 -0.04 0.95 0.59 1gwyA1 ALA 81 H -0.27 0.16 0.05 -0.55 8.40 7.80 1gwyA1 ALA 81 HA -1.43 0.18 0.71 -0.75 4.34 3.05 1gwyA1 ALA 81 HB3 -0.57 -0.00 0.12 -0.04 1.41 0.91 1gwyA1 THR 82 H -0.33 0.53 0.18 -0.55 8.28 8.12 1gwyA1 THR 82 HA -0.07 0.09 0.80 -0.75 4.39 4.46 1gwyA1 THR 82 HB -0.03 -0.06 0.13 -0.04 4.32 4.32 1gwyA1 THR 82 HG23 -0.10 -0.01 -0.25 -0.04 1.22 0.82 1gwyA1 GLY 83 H 0.04 0.05 0.04 -0.55 8.43 8.02 1gwyA1 GLY 83 HA2 0.14 0.25 0.83 -0.51 4.01 4.72 1gwyA1 GLY 83 HA3 0.12 0.23 0.31 -0.51 4.01 4.16 1gwyA1 ALA 84 H 0.16 0.65 0.07 -0.55 8.40 8.73 1gwyA1 ALA 84 HA 0.24 0.32 0.62 -0.75 4.34 4.76 1gwyA1 ALA 84 HB3 0.25 -0.01 -0.26 -0.04 1.41 1.34 1gwyA1 VAL 85 H 0.10 0.70 0.17 -0.55 8.24 8.66 1gwyA1 VAL 85 HA 0.02 0.31 0.99 -0.75 4.13 4.69 1gwyA1 VAL 85 HB -0.17 -0.12 0.07 -0.04 2.12 1.85 1gwyA1 VAL 85 HG13 -0.17 0.02 -0.06 -0.04 0.97 0.72 1gwyA1 VAL 85 HG23 0.04 -0.03 -0.33 -0.04 0.95 0.58 1gwyA1 ALA 86 H -0.72 0.68 0.36 -0.55 8.40 8.17 1gwyA1 ALA 86 HA -0.46 0.01 0.74 -0.75 4.34 3.88 1gwyA1 ALA 86 HB3 -1.20 0.03 -0.18 -0.04 1.41 0.02 1gwyA1 ALA 87 H -0.11 0.62 0.37 -0.55 8.40 8.73 1gwyA1 ALA 87 HA -0.13 0.43 1.07 -0.75 4.34 4.96 1gwyA1 ALA 87 HB3 0.09 -0.03 -0.01 -0.04 1.41 1.42 1gwyA1 PHE 88 H -0.34 0.65 0.40 -0.55 8.34 8.50 1gwyA1 PHE 88 HA 0.00 0.17 1.01 -0.75 4.62 5.05 1gwyA1 PHE 88 HB2 -0.04 0.04 0.09 -0.04 3.15 3.20 1gwyA1 PHE 88 HB3 0.04 -0.04 -0.06 -0.04 3.06 2.96 1gwyA1 PHE 88 HD2 0.21 0.01 -0.33 -0.04 7.28 7.13 1gwyA1 PHE 88 HE2 0.39 0.00 -0.23 -0.04 7.38 7.50 1gwyA1 PHE 88 HZ 0.24 -0.01 -0.21 -0.04 7.32 7.30 1gwyA1 ALA 89 H 0.13 0.44 0.39 -0.55 8.40 8.81 1gwyA1 ALA 89 HA 0.08 0.39 1.16 -0.75 4.34 5.22 1gwyA1 ALA 89 HB3 -0.01 -0.03 -0.06 -0.04 1.41 1.26 1gwyA1 TYR 90 H 0.11 0.60 0.36 -0.55 8.29 8.81 1gwyA1 TYR 90 HA 0.08 0.16 0.96 -0.75 4.56 5.00 1gwyA1 TYR 90 HB2 -0.20 -0.01 0.05 -0.04 3.06 2.86 1gwyA1 TYR 90 HB3 -0.05 -0.00 -0.19 -0.04 2.98 2.69 1gwyA1 TYR 90 HD2 0.32 -0.05 -0.43 -0.04 7.15 6.94 1gwyA1 TYR 90 HE2 0.05 0.08 -0.23 -0.04 6.85 6.72 1gwyA1 TYR 91 H 0.22 0.86 0.27 -0.55 8.29 9.08 1gwyA1 TYR 91 HA -0.02 0.12 0.73 -0.75 4.56 4.64 1gwyA1 TYR 91 HB2 0.01 -0.02 0.03 -0.04 3.06 3.03 1gwyA1 TYR 91 HB3 0.07 0.01 0.17 -0.04 2.98 3.19 1gwyA1 TYR 91 HD2 0.03 0.01 -0.14 -0.04 7.15 7.00 1gwyA1 TYR 91 HE2 0.02 0.02 -0.38 -0.04 6.85 6.47 1gwyA1 MET 92 H -0.18 0.66 0.37 -0.55 8.47 8.77 1gwyA1 MET 92 HA 0.17 0.15 0.78 -0.75 4.52 4.87 1gwyA1 MET 92 HB2 -0.15 -0.02 0.12 -0.04 2.15 2.06 1gwyA1 MET 92 HB3 0.08 -0.04 0.05 -0.04 2.03 2.07 1gwyA1 MET 92 HG2 -1.41 -0.01 -0.10 -0.04 2.63 1.08 1gwyA1 MET 92 HG3 -0.45 0.08 0.03 -0.04 2.56 2.18 1gwyA1 MET 92 HE3 -0.20 0.00 -0.25 -0.04 2.10 1.61 1gwyA1 SER 93 H 0.20 0.52 0.19 -0.55 8.46 8.82 1gwyA1 SER 93 HA -0.06 0.07 0.32 -0.75 4.49 4.08 1gwyA1 SER 93 HB2 0.03 0.01 0.09 -0.04 3.95 4.04 1gwyA1 SER 93 HB3 0.08 0.07 0.14 -0.04 3.93 4.18 1gwyA1 SER 94 H -0.01 -0.01 -0.56 -0.55 8.46 7.33 1gwyA1 SER 94 HA -0.00 0.12 0.42 -0.75 4.49 4.28 1gwyA1 SER 94 HB2 0.01 0.04 0.05 -0.04 3.95 4.00 1gwyA1 SER 94 HB3 0.03 0.02 0.01 -0.04 3.93 3.95 1gwyA1 GLY 95 H -0.25 0.62 -0.29 -0.55 8.43 7.96 1gwyA1 GLY 95 HA2 -0.20 0.02 0.22 -0.51 4.01 3.54 1gwyA1 GLY 95 HA3 -0.02 0.12 0.65 -0.51 4.01 4.25 1gwyA1 ASN 96 H -0.19 0.09 0.03 -0.55 8.53 7.92 1gwyA1 ASN 96 HA 0.02 0.20 0.95 -0.75 4.76 5.17 1gwyA1 ASN 96 HB2 -0.32 -0.08 -0.11 -0.04 2.88 2.32 1gwyA1 ASN 96 HB3 -0.34 0.18 0.00 -0.04 2.79 2.59 1gwyA1 ASN 96 HD21 0.02 0.01 -0.13 -0.04 7.03 6.89 1gwyA1 ASN 96 HD22 -0.32 -0.02 -0.19 -0.04 7.74 7.17 1gwyA1 THR 97 H 0.02 0.74 0.33 -0.55 8.28 8.82 1gwyA1 THR 97 HA 0.04 0.18 1.23 -0.75 4.39 5.08 1gwyA1 THR 97 HB 0.10 -0.03 0.09 -0.04 4.32 4.44 1gwyA1 THR 97 HG23 0.03 0.08 -0.23 -0.04 1.22 1.07 1gwyA1 LEU 98 H -0.11 0.70 0.41 -0.55 8.37 8.83 1gwyA1 LEU 98 HA -0.11 0.18 0.82 -0.75 4.35 4.49 1gwyA1 LEU 98 HB2 -0.51 -0.02 0.05 -0.04 1.64 1.11 1gwyA1 LEU 98 HB3 -0.37 -0.09 0.21 -0.04 1.64 1.35 1gwyA1 LEU 98 HG -0.13 0.07 -0.31 -0.04 1.64 1.22 1gwyA1 LEU 98 HD13 -0.13 0.01 -0.12 -0.04 0.93 0.65 1gwyA1 LEU 98 HD23 -0.53 -0.02 -0.13 -0.04 0.89 0.17 1gwyA1 GLY 99 H 0.06 0.84 0.41 -0.55 8.43 9.19 1gwyA1 GLY 99 HA2 -0.01 0.20 0.99 -0.51 4.01 4.67 1gwyA1 GLY 99 HA3 0.21 -0.01 0.30 -0.51 4.01 4.00 1gwyA1 VAL 100 H -0.31 0.62 0.37 -0.55 8.24 8.38 1gwyA1 VAL 100 HA -0.06 0.28 1.08 -0.75 4.13 4.68 1gwyA1 VAL 100 HB -1.74 -0.07 0.03 -0.04 2.12 0.31 1gwyA1 VAL 100 HG13 0.07 0.00 -0.17 -0.04 0.97 0.83 1gwyA1 VAL 100 HG23 -0.10 0.00 -0.27 -0.04 0.95 0.54 1gwyA1 MET 101 H 0.10 0.64 0.34 -0.55 8.47 9.00 1gwyA1 MET 101 HA -0.09 0.31 1.18 -0.75 4.52 5.17 1gwyA1 MET 101 HB2 0.04 -0.06 -0.12 -0.04 2.15 1.97 1gwyA1 MET 101 HB3 0.09 -0.04 -0.01 -0.04 2.03 2.03 1gwyA1 MET 101 HG2 0.16 0.13 -0.04 -0.04 2.63 2.83 1gwyA1 MET 101 HG3 0.08 -0.02 -0.13 -0.04 2.56 2.45 1gwyA1 MET 101 HE3 0.12 -0.04 -0.47 -0.04 2.10 1.67 1gwyA1 PHE 102 H -0.33 0.59 0.36 -0.55 8.34 8.40 1gwyA1 PHE 102 HA 0.32 0.26 0.92 -0.75 4.62 5.36 1gwyA1 PHE 102 HB2 0.16 0.04 -0.01 -0.04 3.15 3.30 1gwyA1 PHE 102 HB3 0.19 -0.02 -0.11 -0.04 3.06 3.09 1gwyA1 PHE 102 HD2 0.22 0.07 -0.36 -0.04 7.28 7.17 1gwyA1 PHE 102 HE2 0.24 -0.02 -0.39 -0.04 7.38 7.16 1gwyA1 PHE 102 HZ -0.08 0.02 -0.30 -0.04 7.32 6.92 1gwyA1 SER 103 H 0.46 0.56 0.28 -0.55 8.46 9.22 1gwyA1 SER 103 HA 0.27 0.06 0.90 -0.75 4.49 4.96 1gwyA1 SER 103 HB2 0.35 -0.01 -0.13 -0.04 3.95 4.12 1gwyA1 SER 103 HB3 0.57 -0.02 0.15 -0.04 3.93 4.60 1gwyA1 VAL 104 H 0.28 0.58 0.04 -0.55 8.24 8.59 1gwyA1 VAL 104 HA 0.29 0.20 0.84 -0.75 4.13 4.70 1gwyA1 VAL 104 HB 0.19 -0.14 0.18 -0.04 2.12 2.30 1gwyA1 VAL 104 HG13 0.18 0.07 -0.04 -0.04 0.97 1.14 1gwyA1 VAL 104 HG23 0.15 0.00 -0.16 -0.04 0.95 0.89 1gwyA1 PRO 105 HA 0.08 -0.06 0.40 -0.51 4.44 4.34 1gwyA1 PRO 105 HB2 0.06 -0.06 -0.01 -0.04 2.28 2.23 1gwyA1 PRO 105 HB3 0.09 -0.00 0.00 -0.04 2.02 2.07 1gwyA1 PRO 105 HG2 0.21 0.11 -0.30 -0.04 2.03 2.01 1gwyA1 PRO 105 HG3 0.44 0.09 -0.15 -0.04 2.03 2.37 1gwyA1 PRO 105 HD2 0.45 0.10 -0.07 -0.04 3.68 4.12 1gwyA1 PRO 105 HD3 0.36 0.17 -0.17 -0.04 3.65 3.96 1gwyA1 PHE 106 H 0.14 0.05 0.01 -0.55 8.34 7.99 1gwyA1 PHE 106 HA -0.09 0.17 0.31 -0.75 4.62 4.26 1gwyA1 PHE 106 HB2 -0.03 -0.09 -0.34 -0.04 3.15 2.65 1gwyA1 PHE 106 HB3 -0.01 -0.05 -0.05 -0.04 3.06 2.90 1gwyA1 PHE 106 HD2 -0.00 0.09 -0.07 -0.04 7.28 7.26 1gwyA1 PHE 106 HE2 0.00 0.00 -0.00 -0.04 7.38 7.34 1gwyA1 PHE 106 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.25 1gwyA1 ASP 107 H 0.16 0.02 -0.09 -0.55 8.40 7.94 1gwyA1 ASP 107 HA -0.25 0.24 0.89 -0.75 4.63 4.75 1gwyA1 ASP 107 HB2 0.50 0.01 0.01 -0.04 2.71 3.19 1gwyA1 ASP 107 HB3 0.20 -0.16 0.03 -0.04 2.70 2.73 1gwyA1 TYR 108 H 0.04 0.08 0.18 -0.55 8.29 8.04 1gwyA1 TYR 108 HA 0.17 0.55 1.02 -0.75 4.56 5.53 1gwyA1 TYR 108 HB2 0.01 -0.08 0.06 -0.04 3.06 3.00 1gwyA1 TYR 108 HB3 0.02 0.06 0.17 -0.04 2.98 3.18 1gwyA1 TYR 108 HD2 0.06 0.07 -0.12 -0.04 7.15 7.11 1gwyA1 TYR 108 HE2 0.04 -0.13 -0.15 -0.04 6.85 6.56 1gwyA1 ASN 109 H 0.13 -0.02 0.11 -0.55 8.53 8.20 1gwyA1 ASN 109 HA -0.05 0.11 0.42 -0.75 4.76 4.49 1gwyA1 ASN 109 HB2 0.33 -0.05 0.07 -0.04 2.88 3.18 1gwyA1 ASN 109 HB3 0.06 0.06 0.03 -0.04 2.79 2.90 1gwyA1 ASN 109 HD21 0.08 0.04 0.04 -0.04 7.03 7.15 1gwyA1 ASN 109 HD22 0.16 -0.01 0.05 -0.04 7.74 7.89 1gwyA1 TRP 110 H -0.02 -0.05 -0.33 -0.55 7.97 7.03 1gwyA1 TRP 110 HA -0.12 0.25 0.76 -0.75 4.62 4.75 1gwyA1 TRP 110 HB2 -0.89 -0.05 -0.07 -0.04 3.23 2.18 1gwyA1 TRP 110 HB3 -0.29 0.02 0.11 -0.04 3.23 3.03 1gwyA1 TRP 110 HD1 -0.14 -0.15 -0.24 -0.04 7.22 6.65 1gwyA1 TRP 110 HE1 -0.03 -0.02 -0.07 -0.04 10.20 10.04 1gwyA1 TRP 110 HE3 -0.03 0.01 0.02 -0.04 7.59 7.55 1gwyA1 TRP 110 HZ2 -0.00 -0.02 -0.02 -0.04 7.44 7.35 1gwyA1 TRP 110 HZ3 0.01 -0.01 -0.00 -0.04 7.13 7.09 1gwyA1 TRP 110 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 1gwyA1 TYR 111 H 0.13 0.05 -0.32 -0.55 8.29 7.60 1gwyA1 TYR 111 HA 0.37 0.16 0.81 -0.75 4.56 5.15 1gwyA1 TYR 111 HB2 0.27 0.43 0.06 -0.04 3.06 3.79 1gwyA1 TYR 111 HB3 0.35 0.03 0.08 -0.04 2.98 3.39 1gwyA1 TYR 111 HD2 0.23 0.10 -0.09 -0.04 7.15 7.35 1gwyA1 TYR 111 HE2 0.15 -0.01 -0.07 -0.04 6.85 6.88 1gwyA1 SER 112 H 0.62 0.18 0.16 -0.55 8.46 8.88 1gwyA1 SER 112 HA 0.07 0.19 0.89 -0.75 4.49 4.89 1gwyA1 SER 112 HB2 -0.36 -0.01 0.00 -0.04 3.95 3.54 1gwyA1 SER 112 HB3 -0.46 0.03 0.19 -0.04 3.93 3.65 1gwyA1 ASN 113 H -0.22 0.17 0.27 -0.55 8.53 8.21 1gwyA1 ASN 113 HA 0.24 0.31 0.83 -0.75 4.76 5.39 1gwyA1 ASN 113 HB2 -0.08 -0.05 0.26 -0.04 2.88 2.97 1gwyA1 ASN 113 HB3 0.11 -0.01 0.13 -0.04 2.79 2.97 1gwyA1 ASN 113 HD21 0.01 0.27 -0.30 -0.04 7.03 6.97 1gwyA1 ASN 113 HD22 -0.06 0.28 0.07 -0.04 7.74 8.00 1gwyA1 TRP 114 H 0.45 0.45 0.41 -0.55 7.97 8.74 1gwyA1 TRP 114 HA 0.22 0.19 0.85 -0.75 4.62 5.13 1gwyA1 TRP 114 HB2 0.23 -0.10 -0.03 -0.04 3.23 3.29 1gwyA1 TRP 114 HB3 -0.04 0.09 0.05 -0.04 3.23 3.28 1gwyA1 TRP 114 HD1 0.31 0.05 -0.19 -0.04 7.22 7.34 1gwyA1 TRP 114 HE1 0.18 -0.15 -0.06 -0.04 10.20 10.13 1gwyA1 TRP 114 HE3 -0.14 0.19 -0.53 -0.04 7.59 7.08 1gwyA1 TRP 114 HZ2 0.04 -0.04 -0.06 -0.04 7.44 7.35 1gwyA1 TRP 114 HZ3 -0.10 0.04 -0.13 -0.04 7.13 6.90 1gwyA1 TRP 114 HH2 -0.03 -0.04 -0.05 -0.04 7.19 7.04 1gwyA1 TRP 115 H 0.26 0.72 0.27 -0.55 7.97 8.68 1gwyA1 TRP 115 HA 0.22 0.16 0.52 -0.75 4.62 4.77 1gwyA1 TRP 115 HB2 0.19 0.06 0.16 -0.04 3.23 3.61 1gwyA1 TRP 115 HB3 0.21 -0.00 -0.14 -0.04 3.23 3.25 1gwyA1 TRP 115 HD1 0.09 -0.03 -0.60 -0.04 7.22 6.64 1gwyA1 TRP 115 HE1 0.05 0.14 -0.20 -0.04 10.20 10.15 1gwyA1 TRP 115 HE3 0.16 0.06 -0.25 -0.04 7.59 7.52 1gwyA1 TRP 115 HZ2 -0.05 0.11 -0.19 -0.04 7.44 7.27 1gwyA1 TRP 115 HZ3 0.13 -0.02 -0.22 -0.04 7.13 6.98 1gwyA1 TRP 115 HH2 -0.04 -0.00 -0.15 -0.04 7.19 6.96 1gwyA1 ASP 116 H 0.35 0.53 0.35 -0.55 8.40 9.08 1gwyA1 ASP 116 HA -0.26 0.04 0.44 -0.75 4.63 4.10 1gwyA1 ASP 116 HB2 -0.17 0.10 -0.25 -0.04 2.71 2.34 1gwyA1 ASP 116 HB3 -0.07 -0.05 -0.13 -0.04 2.70 2.41 1gwyA1 VAL 117 H 0.00 0.32 0.19 -0.55 8.24 8.20 1gwyA1 VAL 117 HA 0.07 0.33 1.01 -0.75 4.13 4.78 1gwyA1 VAL 117 HB 0.18 -0.03 -0.00 -0.04 2.12 2.22 1gwyA1 VAL 117 HG13 0.07 0.01 -0.16 -0.04 0.97 0.84 1gwyA1 VAL 117 HG23 0.35 -0.03 -0.22 -0.04 0.95 1.02 1gwyA1 LYS 118 H -0.01 0.60 0.33 -0.55 8.42 8.78 1gwyA1 LYS 118 HA -0.10 0.12 0.67 -0.75 4.32 4.25 1gwyA1 LYS 118 HB2 -0.14 0.09 -0.22 -0.04 1.87 1.56 1gwyA1 LYS 118 HB3 -0.20 -0.06 -0.12 -0.04 1.79 1.38 1gwyA1 LYS 118 HG2 -0.99 -0.03 -0.28 -0.04 1.46 0.12 1gwyA1 LYS 118 HG3 -0.31 -0.03 0.10 -0.04 1.46 1.19 1gwyA1 LYS 118 HD2 -0.26 -0.00 -0.05 -0.04 1.69 1.33 1gwyA1 LYS 118 HD3 -0.17 0.03 -0.02 -0.04 1.68 1.48 1gwyA1 LYS 118 HE2 -0.10 -0.04 -0.21 -0.04 2.99 2.60 1gwyA1 LYS 118 HE3 -0.12 -0.06 -0.18 -0.04 2.99 2.59 1gwyA1 ILE 119 H -0.15 0.25 0.18 -0.55 8.25 7.98 1gwyA1 ILE 119 HA -0.13 0.31 1.14 -0.75 4.18 4.75 1gwyA1 ILE 119 HB -0.00 0.12 0.10 -0.04 1.89 2.07 1gwyA1 ILE 119 HG12 -0.14 -0.01 -0.15 -0.04 1.49 1.15 1gwyA1 ILE 119 HG13 -0.06 -0.10 -0.21 -0.04 1.21 0.80 1gwyA1 ILE 119 HG23 -0.55 -0.02 -0.29 -0.04 0.93 0.04 1gwyA1 ILE 119 HD13 -0.01 0.02 -0.18 -0.04 0.88 0.66 1gwyA1 TYR 120 H 0.06 0.73 0.34 -0.55 8.29 8.88 1gwyA1 TYR 120 HA 0.01 0.14 0.90 -0.75 4.56 4.86 1gwyA1 TYR 120 HB2 -0.03 -0.02 0.01 -0.04 3.06 2.98 1gwyA1 TYR 120 HB3 -0.01 0.04 -0.04 -0.04 2.98 2.93 1gwyA1 TYR 120 HD2 -0.03 0.05 -0.10 -0.04 7.15 7.03 1gwyA1 TYR 120 HE2 -0.03 -0.02 -0.11 -0.04 6.85 6.65 1gwyA1 SER 121 H 0.14 0.12 0.12 -0.55 8.46 8.30 1gwyA1 SER 121 HA 0.02 0.04 0.50 -0.75 4.49 4.30 1gwyA1 SER 121 HB2 0.12 0.03 0.06 -0.04 3.95 4.11 1gwyA1 SER 121 HB3 0.18 0.00 0.11 -0.04 3.93 4.19 1gwyA1 GLY 122 H 0.06 0.22 0.34 -0.55 8.43 8.50 1gwyA1 GLY 122 HA2 0.13 0.16 0.40 -0.51 4.01 4.18 1gwyA1 GLY 122 HA3 0.07 0.05 0.48 -0.51 4.01 4.10 1gwyA1 LYS 123 H 0.01 0.15 0.08 -0.55 8.42 8.10 1gwyA1 LYS 123 HA -0.08 0.09 0.59 -0.75 4.32 4.17 1gwyA1 LYS 123 HB2 -0.58 0.01 -0.01 -0.04 1.87 1.25 1gwyA1 LYS 123 HB3 -0.22 -0.01 0.15 -0.04 1.79 1.68 1gwyA1 LYS 123 HG2 -0.29 -0.03 -0.25 -0.04 1.46 0.84 1gwyA1 LYS 123 HG3 -0.82 0.01 -0.10 -0.04 1.46 0.50 1gwyA1 LYS 123 HD2 -0.62 0.01 -0.05 -0.04 1.69 0.99 1gwyA1 LYS 123 HD3 -0.26 -0.01 -0.04 -0.04 1.68 1.33 1gwyA1 LYS 123 HE2 -0.21 -0.02 -0.08 -0.04 2.99 2.65 1gwyA1 LYS 123 HE3 -0.36 0.03 -0.07 -0.04 2.99 2.54 1gwyA1 ARG 124 H -0.03 0.23 -0.02 -0.55 8.46 8.09 1gwyA1 ARG 124 HA -0.09 0.15 0.92 -0.75 4.34 4.56 1gwyA1 ARG 124 HB2 -0.06 0.08 -0.29 -0.04 1.90 1.59 1gwyA1 ARG 124 HB3 -0.16 -0.04 -0.08 -0.04 1.80 1.48 1gwyA1 ARG 124 HG2 -0.23 0.11 -0.18 -0.04 1.67 1.32 1gwyA1 ARG 124 HG3 -0.12 -0.01 -0.02 -0.04 1.67 1.47 1gwyA1 ARG 124 HD2 -0.51 -0.04 -0.13 -0.04 3.22 2.50 1gwyA1 ARG 124 HD3 -0.18 -0.04 -0.10 -0.04 3.22 2.86 1gwyA1 ARG 125 H -0.10 0.14 0.03 -0.55 8.46 7.97 1gwyA1 ARG 125 HA -0.07 0.06 0.45 -0.75 4.34 4.02 1gwyA1 ARG 125 HB2 -0.05 0.05 -0.01 -0.04 1.90 1.85 1gwyA1 ARG 125 HB3 -0.07 0.02 -0.01 -0.04 1.80 1.70 1gwyA1 ARG 125 HG2 -0.08 -0.04 0.01 -0.04 1.67 1.52 1gwyA1 ARG 125 HG3 -0.09 -0.01 -0.31 -0.04 1.67 1.22 1gwyA1 ARG 125 HD2 -0.06 0.02 -0.04 -0.04 3.22 3.10 1gwyA1 ARG 125 HD3 -0.06 -0.03 -0.06 -0.04 3.22 3.03 1gwyA1 ALA 126 H -0.03 0.09 0.05 -0.55 8.40 7.97 1gwyA1 ALA 126 HA -0.08 0.06 0.43 -0.75 4.34 3.99 1gwyA1 ALA 126 HB3 0.06 0.01 -0.15 -0.04 1.41 1.28 1gwyA1 ASP 127 H -0.13 0.18 0.18 -0.55 8.40 8.08 1gwyA1 ASP 127 HA -0.69 0.19 0.39 -0.75 4.63 3.77 1gwyA1 ASP 127 HB2 -0.33 -0.09 0.14 -0.04 2.71 2.39 1gwyA1 ASP 127 HB3 -0.20 0.24 -0.14 -0.04 2.70 2.56 1gwyA1 GLN 128 H -0.74 0.26 0.11 -0.55 8.47 7.56 1gwyA1 GLN 128 HA -0.06 0.10 0.37 -0.75 4.36 4.01 1gwyA1 GLN 128 HB2 -0.18 0.08 0.11 -0.04 2.15 2.11 1gwyA1 GLN 128 HB3 -0.14 -0.01 0.09 -0.04 2.02 1.91 1gwyA1 GLN 128 HG2 0.03 0.06 -0.03 -0.04 2.40 2.42 1gwyA1 GLN 128 HG3 0.06 -0.01 -0.20 -0.04 2.39 2.20 1gwyA1 GLN 128 HE21 0.26 0.04 -0.04 -0.04 6.97 7.19 1gwyA1 GLN 128 HE22 0.19 0.02 -0.05 -0.04 7.69 7.82 1gwyA1 GLY 129 H -0.15 0.09 -0.24 -0.55 8.43 7.59 1gwyA1 GLY 129 HA2 -0.02 0.12 0.34 -0.51 4.01 3.93 1gwyA1 GLY 129 HA3 -0.07 0.09 0.20 -0.51 4.01 3.72 1gwyA1 MET 130 H -0.12 0.08 -0.27 -0.55 8.47 7.62 1gwyA1 MET 130 HA -0.11 0.11 0.38 -0.75 4.52 4.14 1gwyA1 MET 130 HB2 -0.24 0.08 0.03 -0.04 2.15 1.97 1gwyA1 MET 130 HB3 -0.08 -0.07 0.08 -0.04 2.03 1.92 1gwyA1 MET 130 HG2 -0.03 0.00 -0.25 -0.04 2.63 2.31 1gwyA1 MET 130 HG3 -0.42 0.04 -0.08 -0.04 2.56 2.05 1gwyA1 MET 130 HE3 -0.41 0.07 -0.29 -0.04 2.10 1.43 1gwyA1 TYR 131 H 0.11 0.46 -0.16 -0.55 8.29 8.15 1gwyA1 TYR 131 HA 0.02 0.04 0.30 -0.75 4.56 4.17 1gwyA1 TYR 131 HB2 0.11 -0.03 -0.02 -0.04 3.06 3.08 1gwyA1 TYR 131 HB3 0.07 0.08 0.14 -0.04 2.98 3.23 1gwyA1 TYR 131 HD2 0.02 0.03 -0.12 -0.04 7.15 7.04 1gwyA1 TYR 131 HE2 -0.09 0.03 -0.13 -0.04 6.85 6.62 1gwyA1 GLU 132 H 0.10 0.63 -0.14 -0.55 8.60 8.64 1gwyA1 GLU 132 HA -0.06 0.01 0.35 -0.75 4.29 3.83 1gwyA1 GLU 132 HB2 0.06 0.07 0.08 -0.04 2.09 2.25 1gwyA1 GLU 132 HB3 0.09 0.01 -0.06 -0.04 1.99 2.00 1gwyA1 GLU 132 HG2 0.34 -0.02 -0.03 -0.04 2.34 2.60 1gwyA1 GLU 132 HG3 0.29 0.06 0.01 -0.04 2.34 2.66 1gwyA1 ASP 133 H 0.01 0.40 -0.33 -0.55 8.40 7.93 1gwyA1 ASP 133 HA 0.02 0.05 0.30 -0.75 4.63 4.25 1gwyA1 ASP 133 HB2 0.05 0.04 0.07 -0.04 2.71 2.82 1gwyA1 ASP 133 HB3 0.11 0.06 0.05 -0.04 2.70 2.88 1gwyA1 LEU 134 H -0.03 0.43 -0.33 -0.55 8.37 7.90 1gwyA1 LEU 134 HA -0.07 0.07 0.45 -0.75 4.35 4.05 1gwyA1 LEU 134 HB2 -0.03 0.08 -0.00 -0.04 1.64 1.65 1gwyA1 LEU 134 HB3 -0.02 -0.07 -0.16 -0.04 1.64 1.35 1gwyA1 LEU 134 HG 0.13 0.05 -0.14 -0.04 1.64 1.64 1gwyA1 LEU 134 HD13 0.07 -0.03 -0.34 -0.04 0.93 0.58 1gwyA1 LEU 134 HD23 0.01 -0.02 -0.31 -0.04 0.89 0.54 1gwyA1 TYR 135 H -0.24 0.65 -0.03 -0.55 8.29 8.11 1gwyA1 TYR 135 HA -0.33 0.08 0.46 -0.75 4.56 4.01 1gwyA1 TYR 135 HB2 -0.80 -0.04 -0.05 -0.04 3.06 2.14 1gwyA1 TYR 135 HB3 -1.00 -0.02 -0.03 -0.04 2.98 1.89 1gwyA1 TYR 135 HD2 -1.16 -0.01 -0.22 -0.04 7.15 5.72 1gwyA1 TYR 135 HE2 -0.20 -0.00 -0.08 -0.04 6.85 6.53 1gwyA1 TYR 136 H -0.06 0.54 -0.15 -0.55 8.29 8.06 1gwyA1 TYR 136 HA -0.28 0.19 0.77 -0.75 4.56 4.48 1gwyA1 TYR 136 HB2 -0.08 0.14 0.07 -0.04 3.06 3.15 1gwyA1 TYR 136 HB3 -0.09 -0.03 0.16 -0.04 2.98 2.98 1gwyA1 TYR 136 HD2 -0.06 0.02 0.02 -0.04 7.15 7.09 1gwyA1 TYR 136 HE2 0.08 -0.03 -0.07 -0.04 6.85 6.79 1gwyA1 GLY 137 H -0.19 0.10 -0.77 -0.55 8.43 7.03 1gwyA1 GLY 137 HA2 -0.08 0.09 0.74 -0.51 4.01 4.25 1gwyA1 GLY 137 HA3 -0.12 0.06 0.31 -0.51 4.01 3.75 1gwyA1 ASN 138 H -0.23 0.14 -0.08 -0.55 8.53 7.81 1gwyA1 ASN 138 HA -0.25 0.14 0.48 -0.75 4.76 4.38 1gwyA1 ASN 138 HB2 -0.16 0.09 -0.13 -0.04 2.88 2.65 1gwyA1 ASN 138 HB3 -0.20 -0.07 0.03 -0.04 2.79 2.50 1gwyA1 ASN 138 HD21 -0.15 -0.04 0.02 -0.04 7.03 6.81 1gwyA1 ASN 138 HD22 -0.18 -0.04 0.03 -0.04 7.74 7.52 1gwyA1 PRO 139 HA -0.44 0.00 0.62 -0.51 4.44 4.12 1gwyA1 PRO 139 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.27 1gwyA1 PRO 139 HB3 -0.21 0.11 0.02 -0.04 2.02 1.90 1gwyA1 PRO 139 HG2 -0.49 -0.03 -0.02 -0.04 2.03 1.45 1gwyA1 PRO 139 HG3 -0.78 0.15 0.08 -0.04 2.03 1.43 1gwyA1 PRO 139 HD2 -0.45 0.10 -0.07 -0.04 3.68 3.23 1gwyA1 PRO 139 HD3 -0.39 0.03 -0.14 -0.04 3.65 3.10 1gwyA1 TYR 140 H -0.64 0.50 0.41 -0.55 8.29 8.02 1gwyA1 TYR 140 HA -0.30 0.09 0.64 -0.75 4.56 4.24 1gwyA1 TYR 140 HB2 -2.00 -0.03 0.02 -0.04 3.06 1.01 1gwyA1 TYR 140 HB3 -0.67 0.02 0.09 -0.04 2.98 2.38 1gwyA1 TYR 140 HD2 -1.19 -0.01 -0.00 -0.04 7.15 5.90 1gwyA1 TYR 140 HE2 -0.21 -0.02 -0.03 -0.04 6.85 6.55 1gwyA1 ARG 141 H -0.06 0.09 0.17 -0.55 8.46 8.11 1gwyA1 ARG 141 HA -0.50 0.28 0.91 -0.75 4.34 4.28 1gwyA1 ARG 141 HB2 -0.83 0.03 0.03 -0.04 1.90 1.09 1gwyA1 ARG 141 HB3 -0.24 -0.09 0.04 -0.04 1.80 1.47 1gwyA1 ARG 141 HG2 -0.41 0.04 -0.34 -0.04 1.67 0.92 1gwyA1 ARG 141 HG3 -1.22 0.20 0.11 -0.04 1.67 0.72 1gwyA1 ARG 141 HD2 -0.40 -0.00 -0.01 -0.04 3.22 2.77 1gwyA1 ARG 141 HD3 -0.70 0.00 -0.02 -0.04 3.22 2.46 1gwyA1 GLY 142 H -0.23 0.73 -0.00 -0.55 8.43 8.38 1gwyA1 GLY 142 HA2 0.11 0.03 0.60 -0.51 4.01 4.24 1gwyA1 GLY 142 HA3 -0.02 0.13 0.18 -0.51 4.01 3.79 1gwyA1 ASP 143 H 0.10 0.25 0.20 -0.55 8.40 8.41 1gwyA1 ASP 143 HA -0.07 0.21 0.88 -0.75 4.63 4.90 1gwyA1 ASP 143 HB2 0.02 -0.00 0.15 -0.04 2.71 2.83 1gwyA1 ASP 143 HB3 -0.03 0.02 -0.14 -0.04 2.70 2.50 1gwyA1 ASN 144 H -0.04 0.47 0.16 -0.55 8.53 8.57 1gwyA1 ASN 144 HA -0.07 -0.03 0.26 -0.75 4.76 4.16 1gwyA1 ASN 144 HB2 -0.02 0.26 0.15 -0.04 2.88 3.22 1gwyA1 ASN 144 HB3 -0.02 -0.03 0.21 -0.04 2.79 2.90 1gwyA1 ASN 144 HD21 -0.06 -0.05 -0.04 -0.04 7.03 6.84 1gwyA1 ASN 144 HD22 -0.04 0.15 -0.14 -0.04 7.74 7.68 1gwyA1 GLY 145 H 0.00 0.03 -0.24 -0.55 8.43 7.69 1gwyA1 GLY 145 HA2 -0.01 0.18 0.93 -0.51 4.01 4.59 1gwyA1 GLY 145 HA3 -0.06 0.08 0.23 -0.51 4.01 3.75 1gwyA1 TRP 146 H 0.21 0.12 0.18 -0.55 7.97 7.93 1gwyA1 TRP 146 HA -0.04 0.31 0.90 -0.75 4.62 5.04 1gwyA1 TRP 146 HB2 -0.10 -0.03 0.10 -0.04 3.23 3.16 1gwyA1 TRP 146 HB3 -0.05 0.02 0.03 -0.04 3.23 3.18 1gwyA1 TRP 146 HD1 -0.10 -0.00 0.04 -0.04 7.22 7.12 1gwyA1 TRP 146 HE1 -0.18 0.01 -0.06 -0.04 10.20 9.93 1gwyA1 TRP 146 HE3 0.01 0.02 -0.18 -0.04 7.59 7.40 1gwyA1 TRP 146 HZ2 -0.29 -0.04 -0.07 -0.04 7.44 7.00 1gwyA1 TRP 146 HZ3 0.01 0.03 -0.16 -0.04 7.13 6.97 1gwyA1 TRP 146 HH2 -0.02 -0.02 -0.10 -0.04 7.19 7.01 1gwyA1 HIS 147 H 0.23 0.62 0.48 -0.55 8.41 9.20 1gwyA1 HIS 147 HA 0.00 0.14 0.90 -0.75 4.63 4.92 1gwyA1 HIS 147 HB2 -0.72 -0.03 0.07 -0.04 3.26 2.54 1gwyA1 HIS 147 HB3 -0.87 0.03 0.08 -0.04 3.20 2.39 1gwyA1 HIS 147 HD2 0.26 0.04 -0.02 -0.04 6.97 7.20 1gwyA1 HIS 147 HE1 0.08 -0.01 -0.02 -0.04 7.75 7.76 1gwyA1 GLU 148 H 0.09 0.28 0.27 -0.55 8.60 8.69 1gwyA1 GLU 148 HA 0.13 0.32 1.04 -0.75 4.29 5.02 1gwyA1 GLU 148 HB2 0.10 0.06 0.15 -0.04 2.09 2.36 1gwyA1 GLU 148 HB3 0.12 -0.06 -0.06 -0.04 1.99 1.96 1gwyA1 GLU 148 HG2 0.08 -0.04 0.03 -0.04 2.34 2.36 1gwyA1 GLU 148 HG3 0.08 0.01 -0.12 -0.04 2.34 2.27 1gwyA1 LYS 149 H 0.13 0.52 0.42 -0.55 8.42 8.92 1gwyA1 LYS 149 HA 0.09 0.07 0.59 -0.75 4.32 4.32 1gwyA1 LYS 149 HB2 0.08 0.02 0.16 -0.04 1.87 2.09 1gwyA1 LYS 149 HB3 0.19 0.12 -0.11 -0.04 1.79 1.94 1gwyA1 LYS 149 HG2 0.20 -0.08 -0.11 -0.04 1.46 1.43 1gwyA1 LYS 149 HG3 0.10 -0.01 -0.36 -0.04 1.46 1.14 1gwyA1 LYS 149 HD2 0.01 0.05 -0.02 -0.04 1.69 1.69 1gwyA1 LYS 149 HD3 0.10 0.01 -0.05 -0.04 1.68 1.70 1gwyA1 LYS 149 HE2 0.12 -0.12 -0.00 -0.04 2.99 2.95 1gwyA1 LYS 149 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 1gwyA1 ASN 150 H 0.05 0.16 0.21 -0.55 8.53 8.41 1gwyA1 ASN 150 HA 0.06 0.10 0.77 -0.75 4.76 4.93 1gwyA1 ASN 150 HB2 0.03 0.01 0.16 -0.04 2.88 3.05 1gwyA1 ASN 150 HB3 0.02 0.03 0.17 -0.04 2.79 2.97 1gwyA1 ASN 150 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.98 1gwyA1 ASN 150 HD22 0.02 0.03 0.02 -0.04 7.74 7.77 1gwyA1 LEU 151 H 0.07 0.64 0.46 -0.55 8.37 8.99 1gwyA1 LEU 151 HA 0.04 0.16 0.76 -0.75 4.35 4.55 1gwyA1 LEU 151 HB2 0.09 0.11 -0.16 -0.04 1.64 1.64 1gwyA1 LEU 151 HB3 0.05 -0.09 0.04 -0.04 1.64 1.60 1gwyA1 LEU 151 HG 0.09 -0.05 -0.17 -0.04 1.64 1.46 1gwyA1 LEU 151 HD13 0.07 -0.01 -0.26 -0.04 0.93 0.68 1gwyA1 LEU 151 HD23 0.05 -0.02 -0.18 -0.04 0.89 0.70 1gwyA1 GLY 152 H 0.05 0.03 -0.02 -0.55 8.43 7.94 1gwyA1 GLY 152 HA2 -0.03 -0.02 0.34 -0.51 4.01 3.80 1gwyA1 GLY 152 HA3 -0.03 0.20 0.63 -0.51 4.01 4.30 1gwyA1 TYR 153 H -0.26 0.16 0.14 -0.55 8.29 7.78 1gwyA1 TYR 153 HA 0.01 0.04 0.32 -0.75 4.56 4.18 1gwyA1 TYR 153 HB2 0.01 0.17 -0.08 -0.04 3.06 3.12 1gwyA1 TYR 153 HB3 0.01 0.01 0.14 -0.04 2.98 3.10 1gwyA1 TYR 153 HD2 -0.01 0.10 -0.23 -0.04 7.15 6.97 1gwyA1 TYR 153 HE2 -0.02 0.07 -0.06 -0.04 6.85 6.80 1gwyA1 GLY 154 H 0.05 -0.01 -0.37 -0.55 8.43 7.55 1gwyA1 GLY 154 HA2 0.05 -0.03 0.26 -0.51 4.01 3.79 1gwyA1 GLY 154 HA3 0.07 0.10 0.44 -0.51 4.01 4.11 1gwyA1 LEU 155 H 0.12 0.46 -0.37 -0.55 8.37 8.03 1gwyA1 LEU 155 HA 0.09 0.34 1.09 -0.75 4.35 5.12 1gwyA1 LEU 155 HB2 0.11 0.05 -0.05 -0.04 1.64 1.70 1gwyA1 LEU 155 HB3 0.11 -0.02 0.00 -0.04 1.64 1.70 1gwyA1 LEU 155 HG 0.11 0.11 -0.27 -0.04 1.64 1.56 1gwyA1 LEU 155 HD13 0.09 -0.03 -0.11 -0.04 0.93 0.84 1gwyA1 LEU 155 HD23 0.13 0.02 -0.16 -0.04 0.89 0.84 1gwyA1 ARG 156 H 0.10 0.60 0.41 -0.55 8.46 9.02 1gwyA1 ARG 156 HA 0.09 -0.04 0.94 -0.75 4.34 4.58 1gwyA1 ARG 156 HB2 0.08 0.14 0.12 -0.04 1.90 2.20 1gwyA1 ARG 156 HB3 0.07 -0.06 -0.08 -0.04 1.80 1.68 1gwyA1 ARG 156 HG2 0.07 0.06 -0.06 -0.04 1.67 1.69 1gwyA1 ARG 156 HG3 0.09 -0.04 -0.21 -0.04 1.67 1.47 1gwyA1 ARG 156 HD2 0.05 0.00 -0.11 -0.04 3.22 3.13 1gwyA1 ARG 156 HD3 0.07 0.01 -0.14 -0.04 3.22 3.12 1gwyA1 MET 157 H 0.12 0.57 0.41 -0.55 8.47 9.03 1gwyA1 MET 157 HA 0.16 0.38 1.17 -0.75 4.52 5.48 1gwyA1 MET 157 HB2 0.21 0.01 0.04 -0.04 2.15 2.37 1gwyA1 MET 157 HB3 0.15 -0.06 -0.20 -0.04 2.03 1.89 1gwyA1 MET 157 HG2 0.20 0.00 -0.11 -0.04 2.63 2.68 1gwyA1 MET 157 HG3 0.19 -0.04 0.01 -0.04 2.56 2.67 1gwyA1 MET 157 HE3 0.16 0.01 -0.19 -0.04 2.10 2.04 1gwyA1 LYS 158 H 0.21 0.50 0.42 -0.55 8.42 9.00 1gwyA1 LYS 158 HA 0.22 0.37 1.06 -0.75 4.32 5.22 1gwyA1 LYS 158 HB2 0.14 -0.01 -0.03 -0.04 1.87 1.92 1gwyA1 LYS 158 HB3 0.19 -0.06 0.14 -0.04 1.79 2.02 1gwyA1 LYS 158 HG2 0.39 -0.03 -0.10 -0.04 1.46 1.69 1gwyA1 LYS 158 HG3 0.25 0.10 -0.01 -0.04 1.46 1.76 1gwyA1 LYS 158 HD2 0.06 -0.01 -0.06 -0.04 1.69 1.64 1gwyA1 LYS 158 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 1gwyA1 LYS 158 HE2 -0.08 -0.02 -0.07 -0.04 2.99 2.78 1gwyA1 LYS 158 HE3 0.08 0.01 -0.14 -0.04 2.99 2.91 1gwyA1 GLY 159 H 0.38 0.63 0.45 -0.55 8.43 9.34 1gwyA1 GLY 159 HA2 0.16 0.22 0.82 -0.51 4.01 4.70 1gwyA1 GLY 159 HA3 0.13 -0.03 0.46 -0.51 4.01 4.05 1gwyA1 ILE 160 H -0.58 0.56 0.38 -0.55 8.25 8.07 1gwyA1 ILE 160 HA -0.29 0.28 0.83 -0.75 4.18 4.25 1gwyA1 ILE 160 HB -1.80 0.03 -0.24 -0.04 1.89 -0.17 1gwyA1 ILE 160 HG12 -0.36 -0.06 -0.38 -0.04 1.49 0.65 1gwyA1 ILE 160 HG13 -0.43 0.09 -0.11 -0.04 1.21 0.72 1gwyA1 ILE 160 HG23 -1.25 -0.02 -0.04 -0.04 0.93 -0.43 1gwyA1 ILE 160 HD13 -0.72 -0.02 -0.30 -0.04 0.88 -0.20 1gwyA1 MET 161 H -0.26 0.29 0.25 -0.55 8.47 8.20 1gwyA1 MET 161 HA -0.45 0.32 1.01 -0.75 4.52 4.65 1gwyA1 MET 161 HB2 -1.38 -0.02 -0.12 -0.04 2.15 0.59 1gwyA1 MET 161 HB3 -0.34 -0.02 0.01 -0.04 2.03 1.63 1gwyA1 MET 161 HG2 -0.15 0.23 -0.06 -0.04 2.63 2.61 1gwyA1 MET 161 HG3 -0.27 -0.04 -0.04 -0.04 2.56 2.17 1gwyA1 MET 161 HE3 0.12 0.03 -0.09 -0.04 2.10 2.12 1gwyA1 THR 162 H -0.20 0.46 0.32 -0.55 8.28 8.30 1gwyA1 THR 162 HA -0.08 0.01 0.64 -0.75 4.39 4.21 1gwyA1 THR 162 HB -0.06 -0.07 0.19 -0.04 4.32 4.35 1gwyA1 THR 162 HG23 -0.01 0.04 0.07 -0.04 1.22 1.28 1gwyA1 SER 163 H -0.09 0.07 0.12 -0.55 8.46 8.02 1gwyA1 SER 163 HA -0.17 0.28 0.81 -0.75 4.49 4.66 1gwyA1 SER 163 HB2 -0.21 0.04 0.17 -0.04 3.95 3.91 1gwyA1 SER 163 HB3 -0.12 0.01 0.02 -0.04 3.93 3.80 1gwyA1 ALA 164 H -0.10 -0.04 -0.08 -0.55 8.40 7.64 1gwyA1 ALA 164 HA -0.22 0.26 0.78 -0.75 4.34 4.41 1gwyA1 ALA 164 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 1gwyA1 GLY 165 H 0.18 0.12 0.14 -0.55 8.43 8.32 1gwyA1 GLY 165 HA2 0.27 0.12 0.39 -0.51 4.01 4.28 1gwyA1 GLY 165 HA3 0.13 0.13 0.41 -0.51 4.01 4.17 1gwyA1 GLU 166 H 0.02 0.01 -0.34 -0.55 8.60 7.74 1gwyA1 GLU 166 HA -0.02 0.17 0.79 -0.75 4.29 4.48 1gwyA1 GLU 166 HB2 -0.02 -0.10 0.15 -0.04 2.09 2.08 1gwyA1 GLU 166 HB3 -0.04 0.01 0.04 -0.04 1.99 1.96 1gwyA1 GLU 166 HG2 -0.01 0.12 -0.08 -0.04 2.34 2.33 1gwyA1 GLU 166 HG3 0.01 -0.03 -0.15 -0.04 2.34 2.12 1gwyA1 ALA 167 H -0.04 0.67 0.09 -0.55 8.40 8.58 1gwyA1 ALA 167 HA -0.11 0.00 0.73 -0.75 4.34 4.21 1gwyA1 ALA 167 HB3 -0.07 0.06 0.01 -0.04 1.41 1.37 1gwyA1 LYS 168 H -0.22 0.09 0.27 -0.55 8.42 8.00 1gwyA1 LYS 168 HA -0.28 0.27 0.97 -0.75 4.32 4.52 1gwyA1 LYS 168 HB2 -0.63 -0.08 0.11 -0.04 1.87 1.23 1gwyA1 LYS 168 HB3 -0.77 -0.01 -0.02 -0.04 1.79 0.94 1gwyA1 LYS 168 HG2 -0.29 0.10 -0.17 -0.04 1.46 1.07 1gwyA1 LYS 168 HG3 -0.27 0.05 -0.27 -0.04 1.46 0.93 1gwyA1 LYS 168 HD2 -0.62 -0.07 -0.05 -0.04 1.69 0.90 1gwyA1 LYS 168 HD3 -0.25 0.01 -0.20 -0.04 1.68 1.20 1gwyA1 LYS 168 HE2 -0.75 -0.05 -0.01 -0.04 2.99 2.14 1gwyA1 LYS 168 HE3 -0.25 -0.03 -0.01 -0.04 2.99 2.65 1gwyA1 MET 169 H -0.25 0.64 0.32 -0.55 8.47 8.63 1gwyA1 MET 169 HA -0.41 0.34 1.11 -0.75 4.52 4.81 1gwyA1 MET 169 HB2 -0.28 -0.01 -0.10 -0.04 2.15 1.71 1gwyA1 MET 169 HB3 -0.17 -0.05 0.11 -0.04 2.03 1.89 1gwyA1 MET 169 HG2 -0.29 -0.06 -0.27 -0.04 2.63 1.97 1gwyA1 MET 169 HG3 -0.86 0.14 -0.05 -0.04 2.56 1.74 1gwyA1 MET 169 HE3 0.27 -0.02 -0.21 -0.04 2.10 2.11 1gwyA1 GLN 170 H -0.32 0.47 0.29 -0.55 8.47 8.36 1gwyA1 GLN 170 HA -0.02 0.31 1.09 -0.75 4.36 4.99 1gwyA1 GLN 170 HB2 0.09 -0.06 -0.11 -0.04 2.15 2.03 1gwyA1 GLN 170 HB3 0.03 -0.04 0.09 -0.04 2.02 2.05 1gwyA1 GLN 170 HG2 0.23 0.02 -0.27 -0.04 2.40 2.33 1gwyA1 GLN 170 HG3 0.13 0.04 -0.06 -0.04 2.39 2.46 1gwyA1 GLN 170 HE21 0.25 0.06 -0.08 -0.04 6.97 7.15 1gwyA1 GLN 170 HE22 0.24 0.00 -0.14 -0.04 7.69 7.76 1gwyA1 ILE 171 H 0.08 0.68 0.45 -0.55 8.25 8.91 1gwyA1 ILE 171 HA 0.14 0.27 1.21 -0.75 4.18 5.05 1gwyA1 ILE 171 HB 0.17 -0.04 0.04 -0.04 1.89 2.02 1gwyA1 ILE 171 HG12 -0.00 0.01 -0.15 -0.04 1.49 1.31 1gwyA1 ILE 171 HG13 -0.13 -0.09 -0.58 -0.04 1.21 0.37 1gwyA1 ILE 171 HG23 0.26 -0.01 -0.21 -0.04 0.93 0.94 1gwyA1 ILE 171 HD13 0.25 0.00 -0.20 -0.04 0.88 0.89 1gwyA1 LYS 172 H 0.22 0.77 0.45 -0.55 8.42 9.30 1gwyA1 LYS 172 HA 0.16 0.15 1.13 -0.75 4.32 5.02 1gwyA1 LYS 172 HB2 0.15 -0.00 -0.02 -0.04 1.87 1.96 1gwyA1 LYS 172 HB3 0.15 -0.02 0.15 -0.04 1.79 2.03 1gwyA1 LYS 172 HG2 0.11 0.05 -0.22 -0.04 1.46 1.36 1gwyA1 LYS 172 HG3 0.08 -0.03 -0.01 -0.04 1.46 1.46 1gwyA1 LYS 172 HD2 0.07 -0.02 -0.13 -0.04 1.69 1.57 1gwyA1 LYS 172 HD3 0.05 -0.00 -0.12 -0.04 1.68 1.57 1gwyA1 LYS 172 HE2 0.04 0.01 -0.07 -0.04 2.99 2.93 1gwyA1 LYS 172 HE3 0.06 -0.00 -0.06 -0.04 2.99 2.95 1gwyA1 ILE 173 H 0.22 0.62 0.31 -0.55 8.25 8.84 1gwyA1 ILE 173 HA 0.19 0.33 1.07 -0.75 4.18 5.01 1gwyA1 ILE 173 HB 0.55 -0.15 0.20 -0.04 1.89 2.44 1gwyA1 ILE 173 HG12 0.41 -0.02 -0.16 -0.04 1.49 1.68 1gwyA1 ILE 173 HG13 0.29 -0.01 -0.10 -0.04 1.21 1.35 1gwyA1 ILE 173 HG23 0.22 0.02 -0.10 -0.04 0.93 1.02 1gwyA1 ILE 173 HD13 0.18 0.03 -0.21 -0.04 0.88 0.84 1gwyA1 SER 174 H 0.13 0.52 0.27 -0.55 8.46 8.84 1gwyA1 SER 174 HA 0.09 0.26 0.88 -0.75 4.49 4.96 1gwyA1 SER 174 HB2 0.07 -0.03 -0.01 -0.04 3.95 3.94 1gwyA1 SER 174 HB3 0.06 0.13 0.03 -0.04 3.93 4.11 1gwyA1 ARG 175 H 0.06 0.30 0.16 -0.55 8.46 8.43 1gwyA1 ARG 175 HA 0.08 0.32 0.71 -0.75 4.34 4.69 1gwyA1 ARG 175 HB2 0.06 0.03 0.11 -0.04 1.90 2.06 1gwyA1 ARG 175 HB3 0.08 0.15 0.07 -0.04 1.80 2.06 1gwyA1 ARG 175 HG2 0.05 0.10 0.07 -0.04 1.67 1.84 1gwyA1 ARG 175 HG3 0.04 -0.05 0.07 -0.04 1.67 1.69 1gwyA1 ARG 175 HD2 0.04 -0.00 0.02 -0.04 3.22 3.23 1gwyA1 ARG 175 HD3 0.04 0.12 -0.13 -0.04 3.22 3.21