============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TRP 8 1.040 66.204 11.300 9.784 -99.200 -91.000 TRP6 8 1.020 65.643 9.889 11.587 -99.200 -91.000 PHE 10 1.000 60.977 11.024 7.413 -99.200 -91.000 HIS 16 0.900 47.302 16.098 6.685 -99.200 -91.000 TYR 32 0.840 74.361 7.345 21.463 -99.200 -91.000 PHE 35 1.000 64.882 16.795 19.208 -99.200 -91.000 TYR 36 0.840 61.689 10.267 14.313 -99.200 -91.000 TYR 46 0.840 58.337 21.527 17.388 -99.200 -91.000 PHE 49 1.000 63.685 27.758 7.148 -99.200 -91.000 TYR 53 0.840 73.724 26.419 -2.750 -99.200 -91.000 TYR 57 0.840 64.871 32.473 -4.678 -99.200 -91.000 HIS 68 0.900 52.910 34.088 7.977 -99.200 -91.000 PHE 74 1.000 66.749 30.480 9.224 -99.200 -91.000 PHE 75 1.000 69.841 22.368 12.497 -99.200 -91.000 HIS 79 0.900 79.995 29.046 0.553 -99.200 -91.000 PHE 80 1.000 73.786 30.683 4.707 -99.200 -91.000 HIS 96 0.900 64.082 33.962 12.579 -99.200 -91.000 HIS 101 0.900 73.877 20.680 7.402 -99.200 -91.000 PHE 103 1.000 84.593 26.642 8.295 -99.200 -91.000 HIS 104 0.900 86.319 22.550 6.170 -99.200 -91.000 HIS 105 0.900 76.925 19.272 3.833 -99.200 -91.000 TYR 128 0.840 81.151 35.429 20.794 -99.200 -91.000 TYR 138 0.840 69.107 23.397 19.703 -99.200 -91.000 PHE 146 1.000 72.045 8.974 12.019 -99.200 -91.000 TYR 149 0.840 83.363 8.358 15.999 -99.200 -91.000 TYR 159 0.840 77.800 21.066 18.760 -99.200 -91.000 PHE 163 1.000 69.167 12.457 12.930 -99.200 -91.000 TRP 164 1.040 64.558 15.371 7.585 -99.200 -91.000 TRP6 164 1.020 66.886 14.965 7.771 -99.200 -91.000 PHE 168 1.000 59.203 20.407 0.481 -99.200 -91.000 TRP 171 1.040 67.207 18.667 -1.978 -99.200 -91.000 TRP6 171 1.020 68.547 17.364 -3.427 -99.200 -91.000 TYR 181 0.840 57.729 19.103 -5.706 -99.200 -91.000 TYR 183 0.840 49.878 25.589 -0.366 -99.200 -91.000 HIS 185 0.900 56.181 17.107 -1.661 -99.200 -91.000 HIS 191 0.900 54.388 14.972 10.572 -99.200 -91.000 TYR 196 0.840 56.526 21.105 7.884 -99.200 -91.000 HIS 199 0.900 67.107 21.762 1.594 -99.200 -91.000 TYR 221 0.840 49.322 21.538 12.049 -99.200 -91.000 PHE 223 1.000 53.776 27.081 11.351 -99.200 -91.000 PHE 231 1.000 60.586 26.007 29.300 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w1a11 VAL 24 HA 0.08 -0.01 0.20 -0.75 4.13 3.65 1w1a11 VAL 24 HB 0.13 -0.03 -0.00 -0.04 2.12 2.17 1w1a11 VAL 24 HG13 0.12 -0.01 -0.41 -0.04 0.97 0.63 1w1a11 VAL 24 HG23 0.15 0.01 0.00 -0.04 0.95 1.07 1w1a11 PRO 25 HA 0.03 0.04 0.46 -0.51 4.44 4.46 1w1a11 PRO 25 HB2 0.05 -0.07 0.13 -0.04 2.28 2.36 1w1a11 PRO 25 HB3 0.03 0.03 0.13 -0.04 2.02 2.16 1w1a11 PRO 25 HG2 0.06 0.06 0.10 -0.04 2.03 2.21 1w1a11 PRO 25 HG3 0.04 0.08 0.09 -0.04 2.03 2.20 1w1a11 PRO 25 HD2 0.10 0.07 0.16 -0.04 3.68 3.97 1w1a11 PRO 25 HD3 0.08 0.20 0.18 -0.04 3.65 4.06 1w1a11 ASN 26 H 0.01 0.20 0.15 -0.55 8.53 8.34 1w1a11 ASN 26 HA 0.10 -0.02 0.93 -0.75 4.76 5.01 1w1a11 ASN 26 HB2 -0.09 0.09 0.04 -0.04 2.88 2.89 1w1a11 ASN 26 HB3 -0.05 0.03 0.13 -0.04 2.79 2.85 1w1a11 ASN 26 HD21 -0.02 0.40 0.16 -0.04 7.03 7.53 1w1a11 ASN 26 HD22 -0.11 -0.04 0.07 -0.04 7.74 7.62 1w1a11 GLU 27 H 0.01 0.02 -0.15 -0.55 8.60 7.93 1w1a11 GLU 27 HA -0.02 0.13 0.57 -0.75 4.29 4.21 1w1a11 GLU 27 HB2 -0.01 -0.10 0.12 -0.04 2.09 2.05 1w1a11 GLU 27 HB3 -0.04 0.14 -0.03 -0.04 1.99 2.01 1w1a11 GLU 27 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 1w1a11 GLU 27 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.31 1w1a11 PRO 28 HA -0.09 0.14 0.47 -0.51 4.44 4.45 1w1a11 PRO 28 HB2 -0.06 -0.01 0.01 -0.04 2.28 2.18 1w1a11 PRO 28 HB3 -0.04 -0.02 0.04 -0.04 2.02 1.95 1w1a11 PRO 28 HG2 -0.02 0.01 0.06 -0.04 2.03 2.03 1w1a11 PRO 28 HG3 -0.02 0.06 0.05 -0.04 2.03 2.08 1w1a11 PRO 28 HD2 -0.04 0.05 0.22 -0.04 3.68 3.87 1w1a11 PRO 28 HD3 -0.02 0.21 0.34 -0.04 3.65 4.14 1w1a11 ILE 29 H -0.31 0.54 0.42 -0.55 8.25 8.35 1w1a11 ILE 29 HA -0.24 0.13 0.80 -0.75 4.18 4.11 1w1a11 ILE 29 HB -1.40 -0.06 -0.09 -0.04 1.89 0.31 1w1a11 ILE 29 HG12 -0.20 0.03 -0.12 -0.04 1.49 1.16 1w1a11 ILE 29 HG13 -0.26 0.20 -0.37 -0.04 1.21 0.74 1w1a11 ILE 29 HG23 -0.33 -0.00 -0.22 -0.04 0.93 0.33 1w1a11 ILE 29 HD13 -0.11 -0.04 -0.13 -0.04 0.88 0.55 1w1a11 ASN 30 H -0.16 0.19 0.07 -0.55 8.53 8.08 1w1a11 ASN 30 HA 0.06 0.23 0.85 -0.75 4.76 5.15 1w1a11 ASN 30 HB2 -0.06 -0.06 0.08 -0.04 2.88 2.80 1w1a11 ASN 30 HB3 0.01 0.11 -0.10 -0.04 2.79 2.77 1w1a11 ASN 30 HD21 -0.02 -0.01 -0.13 -0.04 7.03 6.83 1w1a11 ASN 30 HD22 -0.05 -0.04 -0.16 -0.04 7.74 7.45 1w1a11 TRP 31 H 0.46 0.70 0.23 -0.55 7.97 8.81 1w1a11 TRP 31 HA -0.15 -0.01 0.46 -0.75 4.62 4.17 1w1a11 TRP 31 HB2 -0.54 0.00 0.07 -0.04 3.23 2.72 1w1a11 TRP 31 HB3 -0.19 -0.00 0.15 -0.04 3.23 3.15 1w1a11 TRP 31 HD1 -2.66 -0.03 -0.17 -0.04 7.22 4.32 1w1a11 TRP 31 HE1 -1.03 0.29 -0.01 -0.04 10.20 9.40 1w1a11 TRP 31 HE3 -0.78 -0.01 -0.06 -0.04 7.59 6.69 1w1a11 TRP 31 HZ2 -1.29 0.08 -0.06 -0.04 7.44 6.13 1w1a11 TRP 31 HZ3 -0.38 -0.04 -0.09 -0.04 7.13 6.57 1w1a11 TRP 31 HH2 -1.28 -0.08 -0.08 -0.04 7.19 5.71 1w1a11 GLY 32 H -1.38 0.29 0.29 -0.55 8.43 7.09 1w1a11 GLY 32 HA2 -0.57 0.06 0.42 -0.51 4.01 3.41 1w1a11 GLY 32 HA3 -0.42 0.03 0.26 -0.51 4.01 3.37 1w1a11 PHE 33 H -0.82 0.33 0.15 -0.55 8.34 7.44 1w1a11 PHE 33 HA -0.37 0.07 0.54 -0.75 4.62 4.10 1w1a11 PHE 33 HB2 -0.26 0.05 -0.10 -0.04 3.15 2.79 1w1a11 PHE 33 HB3 -0.70 0.06 -0.20 -0.04 3.06 2.18 1w1a11 PHE 33 HD2 -0.48 0.20 -0.47 -0.04 7.28 6.50 1w1a11 PHE 33 HE2 -0.05 -0.02 -0.17 -0.04 7.38 7.10 1w1a11 PHE 33 HZ 0.30 -0.13 -0.49 -0.04 7.32 6.95 1w1a11 LYS 34 H -0.01 0.16 0.14 -0.55 8.42 8.16 1w1a11 LYS 34 HA -0.11 -0.00 0.60 -0.75 4.32 4.05 1w1a11 LYS 34 HB2 0.00 -0.01 0.20 -0.04 1.87 2.03 1w1a11 LYS 34 HB3 -0.00 0.13 0.06 -0.04 1.79 1.94 1w1a11 LYS 34 HG2 -0.05 -0.00 0.07 -0.04 1.46 1.44 1w1a11 LYS 34 HG3 -0.07 -0.06 0.04 -0.04 1.46 1.33 1w1a11 LYS 34 HD2 -0.04 -0.03 0.03 -0.04 1.69 1.61 1w1a11 LYS 34 HD3 -0.03 0.00 0.06 -0.04 1.68 1.67 1w1a11 LYS 34 HE2 -0.01 0.07 0.02 -0.04 2.99 3.04 1w1a11 LYS 34 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 1w1a11 ARG 35 H -0.06 0.01 0.19 -0.55 8.46 8.05 1w1a11 ARG 35 HA 0.30 0.08 0.38 -0.75 4.34 4.34 1w1a11 ARG 35 HB2 0.03 -0.04 0.07 -0.04 1.90 1.92 1w1a11 ARG 35 HB3 0.10 0.07 0.15 -0.04 1.80 2.07 1w1a11 ARG 35 HG2 0.01 0.04 0.11 -0.04 1.67 1.79 1w1a11 ARG 35 HG3 -0.11 -0.03 0.15 -0.04 1.67 1.65 1w1a11 ARG 35 HD2 0.01 -0.03 0.07 -0.04 3.22 3.22 1w1a11 ARG 35 HD3 0.07 0.03 0.07 -0.04 3.22 3.34 1w1a11 SER 36 H 0.17 0.10 0.20 -0.55 8.46 8.39 1w1a11 SER 36 HA -0.02 0.10 0.46 -0.75 4.49 4.27 1w1a11 SER 36 HB2 -0.35 0.03 0.11 -0.04 3.95 3.71 1w1a11 SER 36 HB3 0.09 -0.06 0.19 -0.04 3.93 4.11 1w1a11 VAL 37 H -0.02 0.33 0.19 -0.55 8.24 8.19 1w1a11 VAL 37 HA -0.05 0.16 0.93 -0.75 4.13 4.41 1w1a11 VAL 37 HB -0.01 0.01 0.04 -0.04 2.12 2.12 1w1a11 VAL 37 HG13 -0.02 -0.01 -0.02 -0.04 0.97 0.88 1w1a11 VAL 37 HG23 -0.01 0.05 -0.23 -0.04 0.95 0.72 1w1a11 ASN 38 H -0.11 0.16 0.15 -0.55 8.53 8.18 1w1a11 ASN 38 HA -0.08 0.02 0.34 -0.75 4.76 4.28 1w1a11 ASN 38 HB2 0.01 0.19 -0.06 -0.04 2.88 2.98 1w1a11 ASN 38 HB3 0.03 0.01 0.18 -0.04 2.79 2.97 1w1a11 ASN 38 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.96 1w1a11 ASN 38 HD22 -0.01 0.04 0.07 -0.04 7.74 7.79 1w1a11 HIS 39 H -0.21 0.03 -0.53 -0.55 8.41 7.16 1w1a11 HIS 39 HA 0.13 0.25 0.15 -0.75 4.63 4.41 1w1a11 HIS 39 HB2 0.07 0.13 0.05 -0.04 3.26 3.47 1w1a11 HIS 39 HB3 0.14 -0.01 0.23 -0.04 3.20 3.51 1w1a11 HIS 39 HD2 0.04 -0.06 -0.17 -0.04 6.97 6.74 1w1a11 HIS 39 HE1 0.03 0.22 0.10 -0.04 7.75 8.05 1w1a11 GLN 40 H 0.04 0.36 -0.26 -0.55 8.47 8.06 1w1a11 GLN 40 HA 0.09 0.16 0.83 -0.75 4.36 4.68 1w1a11 GLN 40 HB2 0.01 0.01 0.12 -0.04 2.15 2.25 1w1a11 GLN 40 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 1w1a11 GLN 40 HG2 0.05 0.11 -0.13 -0.04 2.40 2.39 1w1a11 GLN 40 HG3 0.03 -0.13 0.00 -0.04 2.39 2.25 1w1a11 GLN 40 HE21 0.06 -0.06 0.00 -0.04 6.97 6.93 1w1a11 GLN 40 HE22 0.08 0.15 -0.07 -0.04 7.69 7.81 1w1a11 PRO 41 HA -0.49 0.09 0.44 -0.51 4.44 3.96 1w1a11 PRO 41 HB2 0.02 -0.05 0.06 -0.04 2.28 2.26 1w1a11 PRO 41 HB3 0.07 0.03 0.09 -0.04 2.02 2.17 1w1a11 PRO 41 HG2 0.08 -0.03 0.12 -0.04 2.03 2.15 1w1a11 PRO 41 HG3 0.20 0.23 0.10 -0.04 2.03 2.51 1w1a11 PRO 41 HD2 0.04 0.01 0.23 -0.04 3.68 3.92 1w1a11 PRO 41 HD3 0.10 0.20 0.29 -0.04 3.65 4.19 1w1a11 PRO 42 HA -0.00 0.11 0.57 -0.51 4.44 4.61 1w1a11 PRO 42 HB2 0.09 -0.02 0.00 -0.04 2.28 2.31 1w1a11 PRO 42 HB3 0.07 0.05 -0.08 -0.04 2.02 2.03 1w1a11 PRO 42 HG2 -0.09 -0.08 -0.04 -0.04 2.03 1.78 1w1a11 PRO 42 HG3 -0.26 0.17 0.11 -0.04 2.03 2.01 1w1a11 PRO 42 HD2 -0.35 0.04 0.20 -0.04 3.68 3.54 1w1a11 PRO 42 HD3 -0.72 0.19 0.18 -0.04 3.65 3.26 1w1a11 ASP 43 H 0.06 0.25 0.14 -0.55 8.40 8.30 1w1a11 ASP 43 HA 0.22 0.16 0.79 -0.75 4.63 5.05 1w1a11 ASP 43 HB2 0.06 0.17 -0.18 -0.04 2.71 2.72 1w1a11 ASP 43 HB3 0.04 -0.03 0.10 -0.04 2.70 2.77 1w1a11 ALA 44 H 0.11 0.22 0.10 -0.55 8.40 8.27 1w1a11 ALA 44 HA -0.24 0.13 0.57 -0.75 4.34 4.05 1w1a11 ALA 44 HB3 -0.46 0.02 0.09 -0.04 1.41 1.02 1w1a11 GLY 45 H 0.03 0.05 -0.41 -0.55 8.43 7.55 1w1a11 GLY 45 HA2 0.01 0.08 0.31 -0.51 4.01 3.90 1w1a11 GLY 45 HA3 -0.03 0.18 0.73 -0.51 4.01 4.38 1w1a11 LYS 46 H 0.01 0.20 0.15 -0.55 8.42 8.23 1w1a11 LYS 46 HA 0.05 0.12 0.42 -0.75 4.32 4.15 1w1a11 LYS 46 HB2 0.02 -0.02 0.15 -0.04 1.87 1.98 1w1a11 LYS 46 HB3 0.03 0.06 -0.01 -0.04 1.79 1.83 1w1a11 LYS 46 HG2 0.03 0.05 0.04 -0.04 1.46 1.54 1w1a11 LYS 46 HG3 0.02 -0.03 0.08 -0.04 1.46 1.49 1w1a11 LYS 46 HD2 0.01 0.05 0.02 -0.04 1.69 1.73 1w1a11 LYS 46 HD3 0.01 -0.00 0.04 -0.04 1.68 1.68 1w1a11 LYS 46 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1w1a11 LYS 46 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 1w1a11 GLN 47 H 0.01 0.11 -0.07 -0.55 8.47 7.98 1w1a11 GLN 47 HA 0.04 0.11 0.41 -0.75 4.36 4.17 1w1a11 GLN 47 HB2 0.02 0.05 0.06 -0.04 2.15 2.24 1w1a11 GLN 47 HB3 0.00 -0.02 0.11 -0.04 2.02 2.08 1w1a11 GLN 47 HG2 0.01 0.08 -0.24 -0.04 2.40 2.21 1w1a11 GLN 47 HG3 -0.01 0.03 -0.08 -0.04 2.39 2.29 1w1a11 GLN 47 HE21 -0.08 0.03 0.03 -0.04 6.97 6.92 1w1a11 GLN 47 HE22 -0.07 0.02 -0.00 -0.04 7.69 7.60 1w1a11 LEU 48 H 0.02 0.17 -0.26 -0.55 8.37 7.75 1w1a11 LEU 48 HA 0.15 0.08 0.41 -0.75 4.35 4.23 1w1a11 LEU 48 HB2 -0.01 0.09 -0.04 -0.04 1.64 1.64 1w1a11 LEU 48 HB3 0.21 0.00 -0.08 -0.04 1.64 1.73 1w1a11 LEU 48 HG -0.33 0.06 0.06 -0.04 1.64 1.40 1w1a11 LEU 48 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.91 1w1a11 LEU 48 HD23 -0.12 0.10 0.08 -0.04 0.89 0.91 1w1a11 ASN 49 H 0.12 0.53 -0.19 -0.55 8.53 8.44 1w1a11 ASN 49 HA 0.26 0.03 0.34 -0.75 4.76 4.63 1w1a11 ASN 49 HB2 0.10 0.01 0.14 -0.04 2.88 3.10 1w1a11 ASN 49 HB3 0.12 0.03 -0.02 -0.04 2.79 2.87 1w1a11 ASN 49 HD21 0.18 -0.09 -0.02 -0.04 7.03 7.06 1w1a11 ASN 49 HD22 0.10 0.01 -0.09 -0.04 7.74 7.72 1w1a11 SER 50 H 0.09 0.63 -0.13 -0.55 8.46 8.50 1w1a11 SER 50 HA 0.06 0.03 0.36 -0.75 4.49 4.18 1w1a11 SER 50 HB2 0.06 0.02 0.12 -0.04 3.95 4.12 1w1a11 SER 50 HB3 0.05 -0.03 0.03 -0.04 3.93 3.93 1w1a11 LEU 51 H 0.13 0.47 -0.22 -0.55 8.37 8.20 1w1a11 LEU 51 HA 0.17 0.01 0.44 -0.75 4.35 4.21 1w1a11 LEU 51 HB2 0.15 -0.02 0.11 -0.04 1.64 1.84 1w1a11 LEU 51 HB3 0.20 0.06 0.17 -0.04 1.64 2.03 1w1a11 LEU 51 HG 0.33 0.04 -0.34 -0.04 1.64 1.62 1w1a11 LEU 51 HD13 0.31 -0.02 0.03 -0.04 0.93 1.21 1w1a11 LEU 51 HD23 0.24 -0.03 -0.12 -0.04 0.89 0.93 1w1a11 ILE 52 H 0.20 0.97 -0.04 -0.55 8.25 8.83 1w1a11 ILE 52 HA 0.20 -0.07 0.32 -0.75 4.18 3.88 1w1a11 ILE 52 HB 0.24 0.04 0.00 -0.04 1.89 2.14 1w1a11 ILE 52 HG12 0.12 0.40 -0.46 -0.04 1.49 1.51 1w1a11 ILE 52 HG13 0.11 -0.09 -0.19 -0.04 1.21 1.00 1w1a11 ILE 52 HG23 0.23 0.13 0.09 -0.04 0.93 1.34 1w1a11 ILE 52 HD13 0.19 -0.05 -0.27 -0.04 0.88 0.71 1w1a11 GLU 53 H 0.13 0.77 -0.01 -0.55 8.60 8.95 1w1a11 GLU 53 HA 0.08 0.06 0.42 -0.75 4.29 4.09 1w1a11 GLU 53 HB2 0.06 -0.05 0.09 -0.04 2.09 2.15 1w1a11 GLU 53 HB3 0.07 0.16 0.16 -0.04 1.99 2.34 1w1a11 GLU 53 HG2 0.01 0.04 -0.53 -0.04 2.34 1.82 1w1a11 GLU 53 HG3 0.02 -0.03 -0.03 -0.04 2.34 2.27 1w1a11 LYS 54 H 0.05 0.45 -0.30 -0.55 8.42 8.06 1w1a11 LYS 54 HA -0.13 -0.01 0.38 -0.75 4.32 3.81 1w1a11 LYS 54 HB2 -0.06 0.07 0.17 -0.04 1.87 2.01 1w1a11 LYS 54 HB3 -0.14 0.13 0.14 -0.04 1.79 1.88 1w1a11 LYS 54 HG2 -0.85 0.00 -0.05 -0.04 1.46 0.52 1w1a11 LYS 54 HG3 -0.23 -0.04 0.10 -0.04 1.46 1.25 1w1a11 LYS 54 HD2 -0.04 -0.03 0.02 -0.04 1.69 1.59 1w1a11 LYS 54 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1w1a11 LYS 54 HE2 -0.20 0.01 -0.00 -0.04 2.99 2.76 1w1a11 LYS 54 HE3 -0.09 -0.00 0.02 -0.04 2.99 2.87 1w1a11 TYR 55 H 0.13 0.39 -0.38 -0.55 8.29 7.88 1w1a11 TYR 55 HA 0.04 0.20 0.93 -0.75 4.56 4.97 1w1a11 TYR 55 HB2 0.04 0.01 0.05 -0.04 3.06 3.12 1w1a11 TYR 55 HB3 0.02 -0.01 0.09 -0.04 2.98 3.05 1w1a11 TYR 55 HD2 0.06 0.16 -0.02 -0.04 7.15 7.31 1w1a11 TYR 55 HE2 0.06 -0.05 0.01 -0.04 6.85 6.84 1w1a11 ASP 56 H 0.06 0.49 -0.14 -0.55 8.40 8.26 1w1a11 ASP 56 HA 0.09 0.04 0.34 -0.75 4.63 4.35 1w1a11 ASP 56 HB2 0.09 0.18 -0.04 -0.04 2.71 2.90 1w1a11 ASP 56 HB3 0.10 -0.06 0.19 -0.04 2.70 2.90 1w1a11 ALA 57 H 0.10 0.37 -0.16 -0.55 8.40 8.16 1w1a11 ALA 57 HA -0.19 0.24 0.79 -0.75 4.34 4.42 1w1a11 ALA 57 HB3 -0.11 -0.04 0.03 -0.04 1.41 1.25 1w1a11 PHE 58 H -0.84 0.43 0.29 -0.55 8.34 7.66 1w1a11 PHE 58 HA -0.00 0.11 0.69 -0.75 4.62 4.65 1w1a11 PHE 58 HB2 -0.15 -0.08 0.11 -0.04 3.15 2.99 1w1a11 PHE 58 HB3 -0.08 0.13 -0.20 -0.04 3.06 2.87 1w1a11 PHE 58 HD2 -0.09 0.04 -0.37 -0.04 7.28 6.82 1w1a11 PHE 58 HE2 -0.09 -0.01 -0.14 -0.04 7.38 7.10 1w1a11 PHE 58 HZ -0.10 -0.06 -0.12 -0.04 7.32 7.01 1w1a11 TYR 59 H -0.11 0.12 0.14 -0.55 8.29 7.89 1w1a11 TYR 59 HA -0.17 0.12 0.60 -0.75 4.56 4.36 1w1a11 TYR 59 HB2 -0.12 0.19 -0.08 -0.04 3.06 3.01 1w1a11 TYR 59 HB3 -0.71 -0.06 -0.10 -0.04 2.98 2.06 1w1a11 TYR 59 HD2 -0.06 0.01 -0.18 -0.04 7.15 6.88 1w1a11 TYR 59 HE2 0.09 0.08 -0.12 -0.04 6.85 6.85 1w1a11 LEU 60 H -0.06 0.06 0.12 -0.55 8.37 7.95 1w1a11 LEU 60 HA 0.08 0.20 0.81 -0.75 4.35 4.68 1w1a11 LEU 60 HB2 -0.31 -0.11 0.03 -0.04 1.64 1.21 1w1a11 LEU 60 HB3 -0.04 0.17 -0.00 -0.04 1.64 1.73 1w1a11 LEU 60 HG -0.12 -0.09 -0.35 -0.04 1.64 1.03 1w1a11 LEU 60 HD13 -0.15 0.02 -0.03 -0.04 0.93 0.73 1w1a11 LEU 60 HD23 0.23 0.02 -0.08 -0.04 0.89 1.02 1w1a11 GLY 61 H 0.14 0.77 0.12 -0.55 8.43 8.92 1w1a11 GLY 61 HA2 -0.33 0.16 0.66 -0.51 4.01 3.99 1w1a11 GLY 61 HA3 -0.03 -0.03 0.29 -0.51 4.01 3.72 1w1a11 ASN 62 H 0.21 0.12 0.08 -0.55 8.53 8.39 1w1a11 ASN 62 HA -0.01 0.13 0.61 -0.75 4.76 4.74 1w1a11 ASN 62 HB2 0.01 0.11 0.04 -0.04 2.88 2.99 1w1a11 ASN 62 HB3 0.06 -0.01 0.15 -0.04 2.79 2.95 1w1a11 ASN 62 HD21 -0.01 0.05 -0.16 -0.04 7.03 6.87 1w1a11 ASN 62 HD22 0.00 0.03 -0.07 -0.04 7.74 7.66 1w1a11 THR 63 H 0.01 0.25 0.17 -0.55 8.28 8.15 1w1a11 THR 63 HA 0.06 0.13 0.15 -0.75 4.39 3.98 1w1a11 THR 63 HB 0.05 0.04 0.12 -0.04 4.32 4.49 1w1a11 THR 63 HG23 0.05 0.10 -0.02 -0.04 1.22 1.30 1w1a11 LYS 64 H 0.00 0.05 -0.40 -0.55 8.42 7.51 1w1a11 LYS 64 HA -0.00 0.17 0.65 -0.75 4.32 4.38 1w1a11 LYS 64 HB2 -0.01 0.01 -0.01 -0.04 1.87 1.81 1w1a11 LYS 64 HB3 -0.01 0.01 0.13 -0.04 1.79 1.88 1w1a11 LYS 64 HG2 -0.01 -0.10 -0.07 -0.04 1.46 1.25 1w1a11 LYS 64 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.43 1w1a11 LYS 64 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1w1a11 LYS 64 HD3 -0.00 0.09 -0.05 -0.04 1.68 1.67 1w1a11 LYS 64 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1w1a11 LYS 64 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1w1a11 GLU 65 H -0.00 0.28 -0.36 -0.55 8.60 7.97 1w1a11 GLU 65 HA -0.05 0.16 0.67 -0.75 4.29 4.32 1w1a11 GLU 65 HB2 -0.05 0.02 -0.02 -0.04 2.09 2.00 1w1a11 GLU 65 HB3 -0.03 0.07 -0.17 -0.04 1.99 1.82 1w1a11 GLU 65 HG2 -0.01 -0.08 -0.08 -0.04 2.34 2.13 1w1a11 GLU 65 HG3 -0.04 -0.03 -0.09 -0.04 2.34 2.14 1w1a11 LYS 66 H -0.13 0.20 0.10 -0.55 8.42 8.03 1w1a11 LYS 66 HA -0.16 0.07 0.51 -0.75 4.32 3.98 1w1a11 LYS 66 HB2 -0.28 0.02 0.25 -0.04 1.87 1.82 1w1a11 LYS 66 HB3 -0.68 0.03 0.13 -0.04 1.79 1.23 1w1a11 LYS 66 HG2 -0.54 -0.01 -0.03 -0.04 1.46 0.84 1w1a11 LYS 66 HG3 -0.27 -0.05 0.02 -0.04 1.46 1.12 1w1a11 LYS 66 HD2 -0.36 0.03 0.02 -0.04 1.69 1.34 1w1a11 LYS 66 HD3 -0.98 -0.01 -0.25 -0.04 1.68 0.41 1w1a11 LYS 66 HE2 -0.40 -0.03 -0.05 -0.04 2.99 2.47 1w1a11 LYS 66 HE3 -0.23 -0.07 0.01 -0.04 2.99 2.65 1w1a11 THR 67 H -0.03 0.48 0.43 -0.55 8.28 8.61 1w1a11 THR 67 HA -0.19 0.30 1.09 -0.75 4.39 4.84 1w1a11 THR 67 HB -0.14 0.05 0.07 -0.04 4.32 4.26 1w1a11 THR 67 HG23 -0.61 -0.01 -0.17 -0.04 1.22 0.39 1w1a11 ILE 68 H -0.55 0.62 0.36 -0.55 8.25 8.13 1w1a11 ILE 68 HA -0.41 0.30 0.90 -0.75 4.18 4.21 1w1a11 ILE 68 HB -1.14 -0.03 -0.06 -0.04 1.89 0.62 1w1a11 ILE 68 HG12 -0.47 0.06 0.01 -0.04 1.49 1.05 1w1a11 ILE 68 HG13 -0.64 -0.04 -0.47 -0.04 1.21 0.02 1w1a11 ILE 68 HG23 -0.62 -0.02 -0.24 -0.04 0.93 -0.00 1w1a11 ILE 68 HD13 -1.05 -0.01 -0.13 -0.04 0.88 -0.36 1w1a11 TYR 69 H -0.04 0.67 0.29 -0.55 8.29 8.65 1w1a11 TYR 69 HA 0.00 0.41 1.06 -0.75 4.56 5.28 1w1a11 TYR 69 HB2 0.03 -0.06 0.12 -0.04 3.06 3.11 1w1a11 TYR 69 HB3 0.01 -0.03 -0.09 -0.04 2.98 2.83 1w1a11 TYR 69 HD2 -0.00 0.13 -0.46 -0.04 7.15 6.78 1w1a11 TYR 69 HE2 -0.03 -0.04 -0.14 -0.04 6.85 6.60 1w1a11 LEU 70 H 0.09 0.27 0.13 -0.55 8.37 8.30 1w1a11 LEU 70 HA -0.09 0.10 0.81 -0.75 4.35 4.41 1w1a11 LEU 70 HB2 0.01 0.00 0.01 -0.04 1.64 1.62 1w1a11 LEU 70 HB3 -0.28 -0.03 -0.09 -0.04 1.64 1.20 1w1a11 LEU 70 HG 0.13 0.05 -0.12 -0.04 1.64 1.66 1w1a11 LEU 70 HD13 -0.16 -0.00 -0.15 -0.04 0.93 0.58 1w1a11 LEU 70 HD23 -0.14 0.00 -0.24 -0.04 0.89 0.47 1w1a11 THR 71 H -0.26 0.43 0.28 -0.55 8.28 8.18 1w1a11 THR 71 HA -0.11 0.12 1.06 -0.75 4.39 4.70 1w1a11 THR 71 HB 0.25 -0.01 0.14 -0.04 4.32 4.66 1w1a11 THR 71 HG23 0.09 0.03 -0.18 -0.04 1.22 1.12 1w1a11 PHE 72 H 0.03 0.70 0.47 -0.55 8.34 8.99 1w1a11 PHE 72 HA -0.24 0.26 1.03 -0.75 4.62 4.91 1w1a11 PHE 72 HB2 -0.23 -0.08 -0.06 -0.04 3.15 2.75 1w1a11 PHE 72 HB3 -0.10 -0.03 -0.06 -0.04 3.06 2.84 1w1a11 PHE 72 HD2 -0.55 -0.01 -0.38 -0.04 7.28 6.30 1w1a11 PHE 72 HE2 -0.22 -0.00 -0.23 -0.04 7.38 6.89 1w1a11 PHE 72 HZ -0.09 0.04 -0.19 -0.04 7.32 7.05 1w1a11 ASP 73 H -0.21 0.47 0.32 -0.55 8.40 8.43 1w1a11 ASP 73 HA -0.13 0.26 0.95 -0.75 4.63 4.95 1w1a11 ASP 73 HB2 -0.28 -0.06 0.12 -0.04 2.71 2.45 1w1a11 ASP 73 HB3 -0.15 -0.02 -0.00 -0.04 2.70 2.49 1w1a11 ASN 74 H -0.09 0.91 0.21 -0.55 8.53 9.02 1w1a11 ASN 74 HA -0.24 0.05 1.04 -0.75 4.76 4.85 1w1a11 ASN 74 HB2 -0.80 0.06 -0.03 -0.04 2.88 2.07 1w1a11 ASN 74 HB3 -1.93 -0.03 -0.08 -0.04 2.79 0.71 1w1a11 ASN 74 HD21 -0.05 -0.02 -0.15 -0.04 7.03 6.78 1w1a11 ASN 74 HD22 -0.33 -0.03 -0.06 -0.04 7.74 7.27 1w1a11 GLY 75 H -0.12 0.12 0.15 -0.55 8.43 8.04 1w1a11 GLY 75 HA2 0.10 0.13 0.81 -0.51 4.01 4.54 1w1a11 GLY 75 HA3 0.06 0.07 0.31 -0.51 4.01 3.93 1w1a11 TYR 76 H -0.16 0.17 0.19 -0.55 8.29 7.93 1w1a11 TYR 76 HA 0.44 0.15 0.44 -0.75 4.56 4.83 1w1a11 TYR 76 HB2 0.15 0.04 0.09 -0.04 3.06 3.30 1w1a11 TYR 76 HB3 0.05 0.14 -0.10 -0.04 2.98 3.02 1w1a11 TYR 76 HD2 0.05 0.07 -0.32 -0.04 7.15 6.91 1w1a11 TYR 76 HE2 0.05 0.03 -0.08 -0.04 6.85 6.81 1w1a11 GLU 77 H 0.32 0.27 0.13 -0.55 8.60 8.78 1w1a11 GLU 77 HA 0.16 0.08 0.93 -0.75 4.29 4.72 1w1a11 GLU 77 HB2 0.07 0.06 -0.01 -0.04 2.09 2.17 1w1a11 GLU 77 HB3 0.05 0.12 0.13 -0.04 1.99 2.25 1w1a11 GLU 77 HG2 -0.02 0.13 0.01 -0.04 2.34 2.42 1w1a11 GLU 77 HG3 0.01 -0.10 -0.10 -0.04 2.34 2.12 1w1a11 ASN 78 H 0.06 0.09 0.20 -0.55 8.53 8.33 1w1a11 ASN 78 HA 0.09 0.29 0.93 -0.75 4.76 5.32 1w1a11 ASN 78 HB2 0.26 -0.02 -0.01 -0.04 2.88 3.06 1w1a11 ASN 78 HB3 0.13 -0.01 0.18 -0.04 2.79 3.06 1w1a11 ASN 78 HD21 0.16 -0.05 0.09 -0.04 7.03 7.20 1w1a11 ASN 78 HD22 0.25 0.49 0.19 -0.04 7.74 8.63 1w1a11 GLY 79 H -0.04 -0.02 0.02 -0.55 8.43 7.84 1w1a11 GLY 79 HA2 -0.13 0.05 0.30 -0.51 4.01 3.73 1w1a11 GLY 79 HA3 -0.31 0.25 0.56 -0.51 4.01 3.99 1w1a11 TYR 80 H -0.02 0.06 0.10 -0.55 8.29 7.88 1w1a11 TYR 80 HA 0.03 0.29 1.13 -0.75 4.56 5.25 1w1a11 TYR 80 HB2 0.05 0.28 -0.03 -0.04 3.06 3.33 1w1a11 TYR 80 HB3 0.05 -0.15 0.10 -0.04 2.98 2.94 1w1a11 TYR 80 HD2 0.05 0.02 -0.19 -0.04 7.15 6.99 1w1a11 TYR 80 HE2 0.05 0.11 -0.15 -0.04 6.85 6.82 1w1a11 THR 81 H 0.07 0.00 0.13 -0.55 8.28 7.93 1w1a11 THR 81 HA 0.02 0.07 0.40 -0.75 4.39 4.13 1w1a11 THR 81 HB 0.03 0.04 0.06 -0.04 4.32 4.41 1w1a11 THR 81 HG23 -0.11 0.03 -0.08 -0.04 1.22 1.01 1w1a11 PRO 82 HA -0.03 0.14 0.41 -0.51 4.44 4.44 1w1a11 PRO 82 HB2 0.00 0.05 -0.03 -0.04 2.28 2.26 1w1a11 PRO 82 HB3 -0.02 0.11 0.02 -0.04 2.02 2.09 1w1a11 PRO 82 HG2 -0.02 0.11 -0.03 -0.04 2.03 2.05 1w1a11 PRO 82 HG3 -0.03 0.07 -0.02 -0.04 2.03 2.00 1w1a11 PRO 82 HD2 0.01 0.11 -0.33 -0.04 3.68 3.43 1w1a11 PRO 82 HD3 -0.00 -0.03 0.00 -0.04 3.65 3.58 1w1a11 LYS 83 H 0.06 0.16 -0.24 -0.55 8.42 7.85 1w1a11 LYS 83 HA 0.04 0.10 0.43 -0.75 4.32 4.13 1w1a11 LYS 83 HB2 0.13 0.07 0.17 -0.04 1.87 2.20 1w1a11 LYS 83 HB3 0.08 -0.05 -0.01 -0.04 1.79 1.77 1w1a11 LYS 83 HG2 0.06 0.05 0.03 -0.04 1.46 1.56 1w1a11 LYS 83 HG3 0.09 0.03 0.06 -0.04 1.46 1.59 1w1a11 LYS 83 HD2 0.08 -0.03 0.01 -0.04 1.69 1.71 1w1a11 LYS 83 HD3 0.09 0.06 0.03 -0.04 1.68 1.81 1w1a11 LYS 83 HE2 0.30 0.12 0.08 -0.04 2.99 3.44 1w1a11 LYS 83 HE3 0.23 -0.08 0.07 -0.04 2.99 3.17 1w1a11 VAL 84 H 0.05 0.48 -0.16 -0.55 8.24 8.06 1w1a11 VAL 84 HA 0.05 -0.01 0.34 -0.75 4.13 3.76 1w1a11 VAL 84 HB -0.04 0.08 0.15 -0.04 2.12 2.27 1w1a11 VAL 84 HG13 -0.20 0.01 -0.22 -0.04 0.97 0.52 1w1a11 VAL 84 HG23 0.09 0.00 -0.07 -0.04 0.95 0.93 1w1a11 LEU 85 H -0.05 0.56 -0.17 -0.55 8.37 8.16 1w1a11 LEU 85 HA -0.07 0.04 0.43 -0.75 4.35 3.99 1w1a11 LEU 85 HB2 -0.05 0.06 0.16 -0.04 1.64 1.76 1w1a11 LEU 85 HB3 -0.03 0.03 -0.04 -0.04 1.64 1.56 1w1a11 LEU 85 HG -0.24 0.03 -0.01 -0.04 1.64 1.38 1w1a11 LEU 85 HD13 -0.16 -0.02 -0.10 -0.04 0.93 0.61 1w1a11 LEU 85 HD23 -0.41 0.01 -0.08 -0.04 0.89 0.37 1w1a11 ASP 86 H 0.01 0.53 -0.13 -0.55 8.40 8.26 1w1a11 ASP 86 HA 0.02 0.06 0.42 -0.75 4.63 4.37 1w1a11 ASP 86 HB2 0.02 0.04 0.14 -0.04 2.71 2.87 1w1a11 ASP 86 HB3 0.00 -0.03 0.02 -0.04 2.70 2.65 1w1a11 VAL 87 H 0.03 0.54 -0.18 -0.55 8.24 8.08 1w1a11 VAL 87 HA 0.01 0.01 0.43 -0.75 4.13 3.83 1w1a11 VAL 87 HB 0.08 0.12 0.16 -0.04 2.12 2.43 1w1a11 VAL 87 HG13 0.18 -0.01 -0.18 -0.04 0.97 0.91 1w1a11 VAL 87 HG23 0.06 0.05 -0.01 -0.04 0.95 1.00 1w1a11 LEU 88 H 0.07 0.51 -0.11 -0.55 8.37 8.29 1w1a11 LEU 88 HA 0.11 -0.03 0.32 -0.75 4.35 4.00 1w1a11 LEU 88 HB2 0.12 0.08 0.14 -0.04 1.64 1.93 1w1a11 LEU 88 HB3 0.26 0.22 0.04 -0.04 1.64 2.12 1w1a11 LEU 88 HG 0.05 0.23 0.05 -0.04 1.64 1.93 1w1a11 LEU 88 HD13 -0.10 -0.05 -0.11 -0.04 0.93 0.63 1w1a11 LEU 88 HD23 0.13 -0.02 -0.15 -0.04 0.89 0.81 1w1a11 LYS 89 H 0.08 0.47 -0.25 -0.55 8.42 8.17 1w1a11 LYS 89 HA 0.07 0.08 0.41 -0.75 4.32 4.12 1w1a11 LYS 89 HB2 0.07 0.05 0.13 -0.04 1.87 2.08 1w1a11 LYS 89 HB3 0.02 0.06 0.15 -0.04 1.79 1.98 1w1a11 LYS 89 HG2 0.01 0.01 -0.06 -0.04 1.46 1.38 1w1a11 LYS 89 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 1w1a11 LYS 89 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1w1a11 LYS 89 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.58 1w1a11 LYS 89 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1w1a11 LYS 89 HE3 0.01 -0.07 -0.03 -0.04 2.99 2.86 1w1a11 LYS 90 H -0.02 0.52 -0.12 -0.55 8.42 8.24 1w1a11 LYS 90 HA -0.08 -0.02 0.39 -0.75 4.32 3.86 1w1a11 LYS 90 HB2 -0.11 -0.03 0.15 -0.04 1.87 1.83 1w1a11 LYS 90 HB3 -0.25 0.15 0.24 -0.04 1.79 1.89 1w1a11 LYS 90 HG2 -0.46 0.05 -0.27 -0.04 1.46 0.73 1w1a11 LYS 90 HG3 -0.17 -0.05 0.02 -0.04 1.46 1.22 1w1a11 LYS 90 HD2 -0.14 -0.06 -0.01 -0.04 1.69 1.44 1w1a11 LYS 90 HD3 -0.37 -0.01 0.01 -0.04 1.68 1.27 1w1a11 LYS 90 HE2 -0.37 0.05 -0.07 -0.04 2.99 2.57 1w1a11 LYS 90 HE3 -0.13 -0.01 -0.03 -0.04 2.99 2.78 1w1a11 HIS 91 H -0.06 0.44 -0.14 -0.55 8.41 8.10 1w1a11 HIS 91 HA -0.01 0.08 0.51 -0.75 4.63 4.45 1w1a11 HIS 91 HB2 -0.08 0.00 0.01 -0.04 3.26 3.16 1w1a11 HIS 91 HB3 -0.08 -0.01 0.06 -0.04 3.20 3.12 1w1a11 HIS 91 HD2 -0.05 0.01 -0.08 -0.04 6.97 6.81 1w1a11 HIS 91 HE1 0.00 -0.04 -0.02 -0.04 7.75 7.64 1w1a11 ARG 92 H 0.04 0.31 -0.67 -0.55 8.46 7.59 1w1a11 ARG 92 HA 0.04 0.03 0.33 -0.75 4.34 3.98 1w1a11 ARG 92 HB2 0.02 0.03 -0.10 -0.04 1.90 1.81 1w1a11 ARG 92 HB3 0.04 0.07 0.10 -0.04 1.80 1.97 1w1a11 ARG 92 HG2 0.02 -0.05 0.14 -0.04 1.67 1.74 1w1a11 ARG 92 HG3 0.01 0.01 0.07 -0.04 1.67 1.71 1w1a11 ARG 92 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1w1a11 ARG 92 HD3 0.02 -0.02 0.05 -0.04 3.22 3.22 1w1a11 VAL 93 H 0.09 0.49 -0.08 -0.55 8.24 8.20 1w1a11 VAL 93 HA 0.08 0.20 0.82 -0.75 4.13 4.48 1w1a11 VAL 93 HB -0.00 -0.09 -0.03 -0.04 2.12 1.96 1w1a11 VAL 93 HG13 0.00 -0.02 -0.24 -0.04 0.97 0.66 1w1a11 VAL 93 HG23 -0.14 0.03 -0.16 -0.04 0.95 0.64 1w1a11 THR 94 H 0.10 0.18 0.03 -0.55 8.28 8.04 1w1a11 THR 94 HA 0.20 0.21 0.84 -0.75 4.39 4.88 1w1a11 THR 94 HB 0.09 -0.15 0.13 -0.04 4.32 4.34 1w1a11 THR 94 HG23 0.08 0.01 -0.07 -0.04 1.22 1.20 1w1a11 GLY 95 H 0.77 0.18 0.11 -0.55 8.43 8.94 1w1a11 GLY 95 HA2 0.08 0.27 0.66 -0.51 4.01 4.51 1w1a11 GLY 95 HA3 -0.06 -0.04 0.21 -0.51 4.01 3.61 1w1a11 THR 96 H -0.12 0.44 0.24 -0.55 8.28 8.29 1w1a11 THR 96 HA -0.02 0.25 1.01 -0.75 4.39 4.87 1w1a11 THR 96 HB -0.08 0.05 0.25 -0.04 4.32 4.50 1w1a11 THR 96 HG23 -0.46 -0.01 -0.17 -0.04 1.22 0.54 1w1a11 PHE 97 H 0.19 0.80 0.26 -0.55 8.34 9.04 1w1a11 PHE 97 HA 0.06 0.10 0.92 -0.75 4.62 4.94 1w1a11 PHE 97 HB2 -0.08 0.06 0.09 -0.04 3.15 3.18 1w1a11 PHE 97 HB3 -0.14 -0.05 -0.16 -0.04 3.06 2.68 1w1a11 PHE 97 HD2 -0.18 0.07 -0.18 -0.04 7.28 6.96 1w1a11 PHE 97 HE2 -0.81 0.00 -0.14 -0.04 7.38 6.39 1w1a11 PHE 97 HZ -0.68 0.04 -0.16 -0.04 7.32 6.47 1w1a11 PHE 98 H 0.19 0.93 0.32 -0.55 8.34 9.22 1w1a11 PHE 98 HA 0.04 0.08 0.50 -0.75 4.62 4.49 1w1a11 PHE 98 HB2 -0.27 0.04 0.28 -0.04 3.15 3.16 1w1a11 PHE 98 HB3 -0.20 0.02 -0.16 -0.04 3.06 2.68 1w1a11 PHE 98 HD2 -0.06 0.13 -0.11 -0.04 7.28 7.20 1w1a11 PHE 98 HE2 -0.03 -0.02 -0.30 -0.04 7.38 7.00 1w1a11 PHE 98 HZ -0.10 0.03 -0.13 -0.04 7.32 7.08 1w1a11 VAL 99 H 0.12 0.53 0.16 -0.55 8.24 8.50 1w1a11 VAL 99 HA 0.00 0.19 1.00 -0.75 4.13 4.57 1w1a11 VAL 99 HB 0.26 -0.04 0.05 -0.04 2.12 2.35 1w1a11 VAL 99 HG13 0.00 0.02 -0.19 -0.04 0.97 0.76 1w1a11 VAL 99 HG23 0.13 0.05 -0.04 -0.04 0.95 1.05 1w1a11 THR 100 H 0.16 0.23 0.29 -0.55 8.28 8.41 1w1a11 THR 100 HA 0.09 0.44 0.77 -0.75 4.39 4.94 1w1a11 THR 100 HB 0.04 0.03 0.18 -0.04 4.32 4.52 1w1a11 THR 100 HG23 0.13 0.08 -0.01 -0.04 1.22 1.38 1w1a11 GLY 101 H -0.29 0.49 0.46 -0.55 8.43 8.54 1w1a11 GLY 101 HA2 -0.64 0.05 0.47 -0.51 4.01 3.38 1w1a11 GLY 101 HA3 -2.02 0.11 0.48 -0.51 4.01 2.07 1w1a11 HIS 102 H -0.15 0.23 0.07 -0.55 8.41 8.01 1w1a11 HIS 102 HA -0.13 0.08 0.44 -0.75 4.63 4.27 1w1a11 HIS 102 HB2 -0.03 0.03 0.14 -0.04 3.26 3.36 1w1a11 HIS 102 HB3 0.00 0.05 0.16 -0.04 3.20 3.37 1w1a11 HIS 102 HD2 0.01 0.02 0.03 -0.04 6.97 6.99 1w1a11 HIS 102 HE1 0.09 -0.11 0.03 -0.04 7.75 7.71 1w1a11 PHE 103 H 0.19 0.09 -0.29 -0.55 8.34 7.79 1w1a11 PHE 103 HA -0.03 -0.02 0.23 -0.75 4.62 4.05 1w1a11 PHE 103 HB2 0.07 0.07 -0.16 -0.04 3.15 3.08 1w1a11 PHE 103 HB3 0.00 0.06 0.07 -0.04 3.06 3.16 1w1a11 PHE 103 HD2 0.01 -0.01 -0.40 -0.04 7.28 6.84 1w1a11 PHE 103 HE2 -0.07 -0.01 -0.26 -0.04 7.38 6.99 1w1a11 PHE 103 HZ -0.10 -0.05 -0.13 -0.04 7.32 7.00 1w1a11 VAL 104 H 0.03 0.49 -0.19 -0.55 8.24 8.02 1w1a11 VAL 104 HA -0.07 -0.00 0.29 -0.75 4.13 3.59 1w1a11 VAL 104 HB -0.05 0.09 0.14 -0.04 2.12 2.26 1w1a11 VAL 104 HG13 0.02 -0.00 -0.23 -0.04 0.97 0.71 1w1a11 VAL 104 HG23 0.10 0.03 -0.03 -0.04 0.95 1.01 1w1a11 LYS 105 H -0.17 0.55 -0.09 -0.55 8.42 8.16 1w1a11 LYS 105 HA -0.07 0.04 0.37 -0.75 4.32 3.90 1w1a11 LYS 105 HB2 -0.16 0.05 0.16 -0.04 1.87 1.88 1w1a11 LYS 105 HB3 -0.07 -0.04 -0.00 -0.04 1.79 1.63 1w1a11 LYS 105 HG2 0.05 -0.01 0.04 -0.04 1.46 1.50 1w1a11 LYS 105 HG3 0.01 0.06 0.07 -0.04 1.46 1.56 1w1a11 LYS 105 HD2 0.11 -0.04 -0.05 -0.04 1.69 1.67 1w1a11 LYS 105 HD3 0.08 -0.01 -0.00 -0.04 1.68 1.71 1w1a11 LYS 105 HE2 0.19 0.01 -0.00 -0.04 2.99 3.15 1w1a11 LYS 105 HE3 0.67 -0.01 -0.01 -0.04 2.99 3.60 1w1a11 ASP 106 H -0.39 0.54 -0.23 -0.55 8.40 7.78 1w1a11 ASP 106 HA -0.21 0.10 0.69 -0.75 4.63 4.46 1w1a11 ASP 106 HB2 -0.78 0.01 0.11 -0.04 2.71 2.00 1w1a11 ASP 106 HB3 -0.49 -0.02 0.10 -0.04 2.70 2.24 1w1a11 GLN 107 H -0.42 0.61 -0.15 -0.55 8.47 7.95 1w1a11 GLN 107 HA -0.24 0.17 0.97 -0.75 4.36 4.50 1w1a11 GLN 107 HB2 -1.07 0.15 0.10 -0.04 2.15 1.28 1w1a11 GLN 107 HB3 -0.41 -0.22 0.17 -0.04 2.02 1.52 1w1a11 GLN 107 HG2 -0.50 0.02 -0.26 -0.04 2.40 1.62 1w1a11 GLN 107 HG3 -0.58 -0.14 -0.07 -0.04 2.39 1.57 1w1a11 GLN 107 HE21 -0.08 0.01 -0.00 -0.04 6.97 6.86 1w1a11 GLN 107 HE22 -0.12 -0.04 -0.11 -0.04 7.69 7.38 1w1a11 PRO 108 HA -0.10 0.10 0.43 -0.51 4.44 4.37 1w1a11 PRO 108 HB2 -0.06 0.02 -0.01 -0.04 2.28 2.19 1w1a11 PRO 108 HB3 -0.06 0.11 0.10 -0.04 2.02 2.13 1w1a11 PRO 108 HG2 -0.08 -0.13 0.05 -0.04 2.03 1.83 1w1a11 PRO 108 HG3 -0.07 0.10 0.04 -0.04 2.03 2.05 1w1a11 PRO 108 HD2 -0.15 0.24 -0.48 -0.04 3.68 3.25 1w1a11 PRO 108 HD3 -0.14 0.37 -0.26 -0.04 3.65 3.57 1w1a11 GLN 109 H -0.10 0.15 -0.23 -0.55 8.47 7.74 1w1a11 GLN 109 HA -0.06 0.16 0.49 -0.75 4.36 4.19 1w1a11 GLN 109 HB2 -0.07 -0.04 0.04 -0.04 2.15 2.03 1w1a11 GLN 109 HB3 -0.05 0.02 0.00 -0.04 2.02 1.95 1w1a11 GLN 109 HG2 -0.05 0.06 0.02 -0.04 2.40 2.39 1w1a11 GLN 109 HG3 -0.06 -0.02 0.00 -0.04 2.39 2.27 1w1a11 GLN 109 HE21 -0.05 0.02 0.02 -0.04 6.97 6.91 1w1a11 GLN 109 HE22 -0.06 0.02 0.02 -0.04 7.69 7.62 1w1a11 LEU 110 H -0.13 0.22 -0.16 -0.55 8.37 7.76 1w1a11 LEU 110 HA -0.09 0.04 0.46 -0.75 4.35 4.00 1w1a11 LEU 110 HB2 -0.17 0.20 0.10 -0.04 1.64 1.73 1w1a11 LEU 110 HB3 -0.04 -0.04 -0.06 -0.04 1.64 1.46 1w1a11 LEU 110 HG -0.11 0.01 0.02 -0.04 1.64 1.52 1w1a11 LEU 110 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.80 1w1a11 LEU 110 HD23 -0.06 -0.00 -0.08 -0.04 0.89 0.71 1w1a11 ILE 111 H -0.10 0.51 -0.19 -0.55 8.25 7.93 1w1a11 ILE 111 HA -0.02 -0.01 0.35 -0.75 4.18 3.75 1w1a11 ILE 111 HB -0.05 0.22 0.12 -0.04 1.89 2.14 1w1a11 ILE 111 HG12 -0.10 0.13 -0.09 -0.04 1.49 1.39 1w1a11 ILE 111 HG13 -0.00 -0.00 -0.05 -0.04 1.21 1.11 1w1a11 ILE 111 HG23 0.01 -0.00 -0.08 -0.04 0.93 0.82 1w1a11 ILE 111 HD13 0.25 -0.03 -0.13 -0.04 0.88 0.93 1w1a11 LYS 112 H -0.06 0.32 -0.33 -0.55 8.42 7.80 1w1a11 LYS 112 HA -0.03 0.08 0.42 -0.75 4.32 4.03 1w1a11 LYS 112 HB2 -0.05 0.12 0.13 -0.04 1.87 2.03 1w1a11 LYS 112 HB3 -0.04 0.06 0.14 -0.04 1.79 1.90 1w1a11 LYS 112 HG2 -0.04 -0.03 0.01 -0.04 1.46 1.37 1w1a11 LYS 112 HG3 -0.03 -0.07 -0.03 -0.04 1.46 1.28 1w1a11 LYS 112 HD2 -0.04 -0.10 0.05 -0.04 1.69 1.55 1w1a11 LYS 112 HD3 -0.05 0.12 -0.06 -0.04 1.68 1.66 1w1a11 LYS 112 HE2 -0.06 0.21 0.18 -0.04 2.99 3.27 1w1a11 LYS 112 HE3 -0.04 -0.06 0.06 -0.04 2.99 2.91 1w1a11 ARG 113 H -0.06 0.45 -0.11 -0.55 8.46 8.19 1w1a11 ARG 113 HA -0.02 0.06 0.44 -0.75 4.34 4.06 1w1a11 ARG 113 HB2 -0.07 0.02 0.17 -0.04 1.90 1.97 1w1a11 ARG 113 HB3 -0.04 -0.02 -0.10 -0.04 1.80 1.59 1w1a11 ARG 113 HG2 -0.02 0.02 0.01 -0.04 1.67 1.64 1w1a11 ARG 113 HG3 -0.04 0.05 0.01 -0.04 1.67 1.65 1w1a11 ARG 113 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.09 1w1a11 ARG 113 HD3 -0.05 -0.09 -0.03 -0.04 3.22 3.01 1w1a11 MET 114 H -0.10 0.58 -0.17 -0.55 8.47 8.24 1w1a11 MET 114 HA 0.02 -0.03 0.28 -0.75 4.52 4.04 1w1a11 MET 114 HB2 -0.08 0.19 0.04 -0.04 2.15 2.26 1w1a11 MET 114 HB3 -0.08 -0.04 -0.15 -0.04 2.03 1.71 1w1a11 MET 114 HG2 -0.92 -0.10 -0.06 -0.04 2.63 1.51 1w1a11 MET 114 HG3 -0.30 0.37 0.05 -0.04 2.56 2.64 1w1a11 MET 114 HE3 -0.43 -0.05 -0.18 -0.04 2.10 1.40 1w1a11 SER 115 H -0.01 0.38 -0.39 -0.55 8.46 7.89 1w1a11 SER 115 HA 0.03 0.09 0.37 -0.75 4.49 4.22 1w1a11 SER 115 HB2 -0.00 0.01 0.09 -0.04 3.95 4.01 1w1a11 SER 115 HB3 -0.02 0.11 0.20 -0.04 3.93 4.18 1w1a11 ASP 116 H -0.01 0.79 0.10 -0.55 8.40 8.73 1w1a11 ASP 116 HA -0.02 0.01 0.39 -0.75 4.63 4.26 1w1a11 ASP 116 HB2 -0.01 -0.01 0.14 -0.04 2.71 2.78 1w1a11 ASP 116 HB3 -0.02 -0.07 0.06 -0.04 2.70 2.64 1w1a11 GLU 117 H 0.03 0.57 -0.48 -0.55 8.60 8.17 1w1a11 GLU 117 HA -0.04 0.17 0.83 -0.75 4.29 4.49 1w1a11 GLU 117 HB2 0.17 0.08 0.05 -0.04 2.09 2.35 1w1a11 GLU 117 HB3 0.04 -0.05 0.16 -0.04 1.99 2.10 1w1a11 GLU 117 HG2 0.01 0.00 -0.05 -0.04 2.34 2.27 1w1a11 GLU 117 HG3 0.01 -0.05 -0.19 -0.04 2.34 2.08 1w1a11 GLY 118 H -0.06 0.44 -0.36 -0.55 8.43 7.90 1w1a11 GLY 118 HA2 -0.07 0.00 0.30 -0.51 4.01 3.74 1w1a11 GLY 118 HA3 -0.16 0.03 0.43 -0.51 4.01 3.80 1w1a11 HIS 119 H -0.04 0.50 -0.13 -0.55 8.41 8.20 1w1a11 HIS 119 HA 0.11 0.07 0.67 -0.75 4.63 4.72 1w1a11 HIS 119 HB2 0.13 0.01 0.00 -0.04 3.26 3.36 1w1a11 HIS 119 HB3 0.38 -0.02 0.06 -0.04 3.20 3.57 1w1a11 HIS 119 HD2 0.02 0.02 -0.02 -0.04 6.97 6.95 1w1a11 HIS 119 HE1 0.10 0.28 0.07 -0.04 7.75 8.15 1w1a11 ILE 120 H 0.22 0.66 0.36 -0.55 8.25 8.95 1w1a11 ILE 120 HA 0.11 0.19 0.87 -0.75 4.18 4.59 1w1a11 ILE 120 HB 0.02 -0.07 0.19 -0.04 1.89 1.98 1w1a11 ILE 120 HG12 0.09 0.07 -0.05 -0.04 1.49 1.57 1w1a11 ILE 120 HG13 0.08 0.10 -0.04 -0.04 1.21 1.31 1w1a11 ILE 120 HG23 0.13 -0.01 -0.15 -0.04 0.93 0.86 1w1a11 ILE 120 HD13 0.05 -0.02 0.01 -0.04 0.88 0.88 1w1a11 ILE 121 H 0.08 0.19 0.14 -0.55 8.25 8.11 1w1a11 ILE 121 HA 0.06 0.20 1.06 -0.75 4.18 4.75 1w1a11 ILE 121 HB 0.06 -0.04 0.18 -0.04 1.89 2.05 1w1a11 ILE 121 HG12 0.06 -0.03 -0.09 -0.04 1.49 1.39 1w1a11 ILE 121 HG13 0.08 0.00 -0.31 -0.04 1.21 0.95 1w1a11 ILE 121 HG23 0.07 0.01 -0.05 -0.04 0.93 0.92 1w1a11 ILE 121 HD13 0.04 0.02 -0.02 -0.04 0.88 0.88 1w1a11 GLY 122 H -0.25 0.55 0.06 -0.55 8.43 8.24 1w1a11 GLY 122 HA2 -0.05 0.15 0.63 -0.51 4.01 4.23 1w1a11 GLY 122 HA3 -0.94 -0.02 0.16 -0.51 4.01 2.70 1w1a11 ASN 123 H 0.33 0.70 0.35 -0.55 8.53 9.36 1w1a11 ASN 123 HA 0.20 0.17 1.01 -0.75 4.76 5.39 1w1a11 ASN 123 HB2 0.31 0.12 0.16 -0.04 2.88 3.42 1w1a11 ASN 123 HB3 0.11 -0.06 0.20 -0.04 2.79 3.00 1w1a11 ASN 123 HD21 0.16 0.32 0.17 -0.04 7.03 7.64 1w1a11 ASN 123 HD22 0.39 0.06 0.00 -0.04 7.74 8.15 1w1a11 HIS 124 H 0.25 0.62 0.24 -0.55 8.41 8.98 1w1a11 HIS 124 HA 0.09 0.35 0.87 -0.75 4.63 5.18 1w1a11 HIS 124 HB2 0.20 -0.12 -0.52 -0.04 3.26 2.78 1w1a11 HIS 124 HB3 0.14 -0.02 -0.42 -0.04 3.20 2.85 1w1a11 HIS 124 HD2 0.08 -0.08 -0.13 -0.04 6.97 6.80 1w1a11 HIS 124 HE1 0.02 0.06 -0.18 -0.04 7.75 7.60 1w1a11 SER 125 H 0.11 0.04 -0.08 -0.55 8.46 7.99 1w1a11 SER 125 HA 0.06 0.12 0.31 -0.75 4.49 4.22 1w1a11 SER 125 HB2 0.03 -0.08 0.09 -0.04 3.95 3.95 1w1a11 SER 125 HB3 -0.03 0.08 -0.20 -0.04 3.93 3.74 1w1a11 PHE 126 H 0.19 0.39 0.29 -0.55 8.34 8.66 1w1a11 PHE 126 HA -0.02 0.00 0.62 -0.75 4.62 4.47 1w1a11 PHE 126 HB2 -0.04 0.21 0.23 -0.04 3.15 3.50 1w1a11 PHE 126 HB3 -0.18 -0.04 0.20 -0.04 3.06 3.00 1w1a11 PHE 126 HD2 -0.70 0.00 -0.29 -0.04 7.28 6.26 1w1a11 PHE 126 HE2 -0.08 0.06 -0.04 -0.04 7.38 7.28 1w1a11 PHE 126 HZ -0.03 0.05 -0.04 -0.04 7.32 7.27 1w1a11 HIS 127 H 0.23 0.10 0.10 -0.55 8.41 8.30 1w1a11 HIS 127 HA 0.14 0.18 0.87 -0.75 4.63 5.07 1w1a11 HIS 127 HB2 0.12 -0.01 0.03 -0.04 3.26 3.36 1w1a11 HIS 127 HB3 0.12 0.05 0.12 -0.04 3.20 3.45 1w1a11 HIS 127 HD2 0.21 0.03 0.00 -0.04 6.97 7.17 1w1a11 HIS 127 HE1 -0.05 0.03 -0.03 -0.04 7.75 7.66 1w1a11 HIS 128 H 0.11 0.02 -0.31 -0.55 8.41 7.67 1w1a11 HIS 128 HA -0.10 0.17 0.36 -0.75 4.63 4.31 1w1a11 HIS 128 HB2 -0.05 -0.05 -0.11 -0.04 3.26 3.01 1w1a11 HIS 128 HB3 -0.01 0.12 0.11 -0.04 3.20 3.38 1w1a11 HIS 128 HD2 -0.76 0.20 0.11 -0.04 6.97 6.47 1w1a11 HIS 128 HE1 -0.08 -0.01 0.05 -0.04 7.75 7.67 1w1a11 PRO 129 HA 0.00 0.19 0.49 -0.51 4.44 4.61 1w1a11 PRO 129 HB2 0.02 0.03 -0.10 -0.04 2.28 2.20 1w1a11 PRO 129 HB3 0.06 0.05 -0.07 -0.04 2.02 2.02 1w1a11 PRO 129 HG2 0.01 0.02 -0.26 -0.04 2.03 1.76 1w1a11 PRO 129 HG3 0.08 0.01 -0.09 -0.04 2.03 2.00 1w1a11 PRO 129 HD2 0.01 0.06 0.08 -0.04 3.68 3.79 1w1a11 PRO 129 HD3 0.16 -0.13 -0.19 -0.04 3.65 3.44 1w1a11 ASP 130 H -0.01 0.17 0.03 -0.55 8.40 8.05 1w1a11 ASP 130 HA -0.03 0.25 0.62 -0.75 4.63 4.72 1w1a11 ASP 130 HB2 -0.00 0.08 0.07 -0.04 2.71 2.81 1w1a11 ASP 130 HB3 0.00 -0.02 0.18 -0.04 2.70 2.83 1w1a11 LEU 131 H -0.01 0.42 0.03 -0.55 8.37 8.26 1w1a11 LEU 131 HA 0.02 0.01 0.21 -0.75 4.35 3.84 1w1a11 LEU 131 HB2 0.02 0.07 0.03 -0.04 1.64 1.71 1w1a11 LEU 131 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 1w1a11 LEU 131 HG -0.04 0.15 0.06 -0.04 1.64 1.76 1w1a11 LEU 131 HD13 -0.05 0.02 -0.03 -0.04 0.93 0.82 1w1a11 LEU 131 HD23 -0.02 -0.04 -0.06 -0.04 0.89 0.73 1w1a11 THR 132 H 0.05 0.11 -0.46 -0.55 8.28 7.43 1w1a11 THR 132 HA 0.18 0.06 0.31 -0.75 4.39 4.18 1w1a11 THR 132 HB 0.07 0.09 -0.01 -0.04 4.32 4.43 1w1a11 THR 132 HG23 0.05 -0.01 -0.24 -0.04 1.22 0.97 1w1a11 THR 133 H 0.04 0.54 -0.46 -0.55 8.28 7.85 1w1a11 THR 133 HA 0.02 0.17 0.72 -0.75 4.39 4.54 1w1a11 THR 133 HB 0.01 -0.04 0.15 -0.04 4.32 4.39 1w1a11 THR 133 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.12 1w1a11 LYS 134 H 0.10 0.55 -0.34 -0.55 8.42 8.18 1w1a11 LYS 134 HA 0.05 0.15 0.93 -0.75 4.32 4.68 1w1a11 LYS 134 HB2 0.07 0.13 0.01 -0.04 1.87 2.03 1w1a11 LYS 134 HB3 0.05 -0.13 -0.03 -0.04 1.79 1.64 1w1a11 LYS 134 HG2 0.04 0.05 -0.30 -0.04 1.46 1.21 1w1a11 LYS 134 HG3 0.04 -0.06 -0.19 -0.04 1.46 1.20 1w1a11 LYS 134 HD2 0.03 -0.06 -0.07 -0.04 1.69 1.55 1w1a11 LYS 134 HD3 0.03 0.18 -0.15 -0.04 1.68 1.69 1w1a11 LYS 134 HE2 0.02 0.01 -0.19 -0.04 2.99 2.78 1w1a11 LYS 134 HE3 0.02 -0.07 -0.13 -0.04 2.99 2.77 1w1a11 THR 135 H 0.06 0.06 0.17 -0.55 8.28 8.02 1w1a11 THR 135 HA 0.15 0.29 0.69 -0.75 4.39 4.76 1w1a11 THR 135 HB 0.05 0.03 0.15 -0.04 4.32 4.51 1w1a11 THR 135 HG23 0.02 0.06 0.01 -0.04 1.22 1.26 1w1a11 ALA 136 H 0.18 0.27 0.16 -0.55 8.40 8.46 1w1a11 ALA 136 HA 0.05 0.11 0.33 -0.75 4.34 4.07 1w1a11 ALA 136 HB3 0.09 0.05 0.09 -0.04 1.41 1.60 1w1a11 ASP 137 H 0.06 0.07 -0.28 -0.55 8.40 7.69 1w1a11 ASP 137 HA 0.03 0.14 0.37 -0.75 4.63 4.42 1w1a11 ASP 137 HB2 0.03 0.01 0.08 -0.04 2.71 2.79 1w1a11 ASP 137 HB3 0.03 -0.02 -0.01 -0.04 2.70 2.66 1w1a11 GLN 138 H 0.04 0.08 -0.24 -0.55 8.47 7.81 1w1a11 GLN 138 HA 0.03 0.09 0.51 -0.75 4.36 4.23 1w1a11 GLN 138 HB2 0.04 0.00 0.17 -0.04 2.15 2.33 1w1a11 GLN 138 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 1w1a11 GLN 138 HG2 0.02 0.06 0.02 -0.04 2.40 2.46 1w1a11 GLN 138 HG3 0.03 -0.08 0.08 -0.04 2.39 2.38 1w1a11 GLN 138 HE21 0.00 0.07 0.03 -0.04 6.97 7.03 1w1a11 GLN 138 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 1w1a11 ILE 139 H 0.04 0.80 -0.06 -0.55 8.25 8.47 1w1a11 ILE 139 HA 0.00 -0.03 0.40 -0.75 4.18 3.80 1w1a11 ILE 139 HB -0.01 0.07 0.03 -0.04 1.89 1.94 1w1a11 ILE 139 HG12 -0.01 -0.07 -0.07 -0.04 1.49 1.30 1w1a11 ILE 139 HG13 0.05 0.03 -0.30 -0.04 1.21 0.95 1w1a11 ILE 139 HG23 -0.08 0.00 -0.17 -0.04 0.93 0.64 1w1a11 ILE 139 HD13 -0.09 0.04 -0.18 -0.04 0.88 0.61 1w1a11 GLN 140 H 0.02 0.66 -0.18 -0.55 8.47 8.42 1w1a11 GLN 140 HA 0.03 0.06 0.38 -0.75 4.36 4.07 1w1a11 GLN 140 HB2 0.03 0.05 0.11 -0.04 2.15 2.30 1w1a11 GLN 140 HB3 0.03 0.09 0.14 -0.04 2.02 2.24 1w1a11 GLN 140 HG2 0.03 -0.04 -0.24 -0.04 2.40 2.10 1w1a11 GLN 140 HG3 0.05 0.01 0.06 -0.04 2.39 2.46 1w1a11 GLN 140 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 1w1a11 GLN 140 HE22 0.03 0.03 0.01 -0.04 7.69 7.72 1w1a11 ASP 141 H 0.02 0.32 -0.31 -0.55 8.40 7.89 1w1a11 ASP 141 HA 0.02 0.06 0.53 -0.75 4.63 4.48 1w1a11 ASP 141 HB2 0.01 0.06 0.12 -0.04 2.71 2.85 1w1a11 ASP 141 HB3 0.02 0.06 0.17 -0.04 2.70 2.91 1w1a11 GLU 142 H 0.04 0.74 0.02 -0.55 8.60 8.85 1w1a11 GLU 142 HA 0.13 -0.06 0.47 -0.75 4.29 4.06 1w1a11 GLU 142 HB2 0.03 0.18 0.25 -0.04 2.09 2.51 1w1a11 GLU 142 HB3 0.06 -0.11 0.05 -0.04 1.99 1.94 1w1a11 GLU 142 HG2 0.10 0.13 0.05 -0.04 2.34 2.58 1w1a11 GLU 142 HG3 0.08 -0.00 -0.02 -0.04 2.34 2.35 1w1a11 LEU 143 H 0.01 0.61 -0.23 -0.55 8.37 8.21 1w1a11 LEU 143 HA 0.02 -0.04 0.67 -0.75 4.35 4.25 1w1a11 LEU 143 HB2 -0.04 0.12 0.12 -0.04 1.64 1.80 1w1a11 LEU 143 HB3 -0.32 0.01 0.01 -0.04 1.64 1.30 1w1a11 LEU 143 HG -0.13 0.29 0.07 -0.04 1.64 1.83 1w1a11 LEU 143 HD13 -0.66 0.01 -0.07 -0.04 0.93 0.17 1w1a11 LEU 143 HD23 -0.15 -0.06 -0.13 -0.04 0.89 0.51 1w1a11 ASP 144 H 0.08 0.68 0.11 -0.55 8.40 8.72 1w1a11 ASP 144 HA 0.14 0.05 0.43 -0.75 4.63 4.49 1w1a11 ASP 144 HB2 0.08 0.07 0.17 -0.04 2.71 2.99 1w1a11 ASP 144 HB3 0.05 0.05 0.16 -0.04 2.70 2.92 1w1a11 SER 145 H 0.06 0.54 -0.26 -0.55 8.46 8.25 1w1a11 SER 145 HA 0.03 0.05 0.45 -0.75 4.49 4.27 1w1a11 SER 145 HB2 -0.33 -0.05 0.05 -0.04 3.95 3.58 1w1a11 SER 145 HB3 -0.14 -0.00 0.10 -0.04 3.93 3.84 1w1a11 VAL 146 H 0.19 0.35 -0.32 -0.55 8.24 7.92 1w1a11 VAL 146 HA 0.26 0.03 0.47 -0.75 4.13 4.14 1w1a11 VAL 146 HB 0.16 0.19 0.17 -0.04 2.12 2.60 1w1a11 VAL 146 HG13 0.13 0.01 -0.15 -0.04 0.97 0.92 1w1a11 VAL 146 HG23 0.14 -0.01 -0.17 -0.04 0.95 0.88 1w1a11 ASN 147 H 0.15 0.32 -0.08 -0.55 8.53 8.37 1w1a11 ASN 147 HA 0.13 0.03 0.36 -0.75 4.76 4.53 1w1a11 ASN 147 HB2 0.10 0.11 0.16 -0.04 2.88 3.21 1w1a11 ASN 147 HB3 0.08 0.01 0.02 -0.04 2.79 2.86 1w1a11 ASN 147 HD21 0.18 0.02 -0.03 -0.04 7.03 7.17 1w1a11 ASN 147 HD22 0.13 -0.04 -0.00 -0.04 7.74 7.79 1w1a11 GLU 148 H 0.10 0.56 -0.17 -0.55 8.60 8.54 1w1a11 GLU 148 HA 0.07 0.03 0.39 -0.75 4.29 4.03 1w1a11 GLU 148 HB2 0.04 0.05 0.11 -0.04 2.09 2.25 1w1a11 GLU 148 HB3 0.07 0.09 0.18 -0.04 1.99 2.29 1w1a11 GLU 148 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.27 1w1a11 GLU 148 HG3 0.06 -0.00 -0.23 -0.04 2.34 2.12 1w1a11 GLU 149 H 0.14 0.44 -0.17 -0.55 8.60 8.46 1w1a11 GLU 149 HA 0.09 0.02 0.46 -0.75 4.29 4.11 1w1a11 GLU 149 HB2 0.13 0.09 0.14 -0.04 2.09 2.41 1w1a11 GLU 149 HB3 0.09 -0.04 -0.01 -0.04 1.99 1.99 1w1a11 GLU 149 HG2 0.22 0.28 0.18 -0.04 2.34 2.98 1w1a11 GLU 149 HG3 0.37 -0.08 0.06 -0.04 2.34 2.66 1w1a11 VAL 150 H 0.11 0.56 -0.08 -0.55 8.24 8.29 1w1a11 VAL 150 HA 0.05 -0.01 0.40 -0.75 4.13 3.82 1w1a11 VAL 150 HB 0.11 0.12 0.17 -0.04 2.12 2.48 1w1a11 VAL 150 HG13 0.06 -0.01 -0.08 -0.04 0.97 0.90 1w1a11 VAL 150 HG23 0.09 0.07 0.01 -0.04 0.95 1.07 1w1a11 TYR 151 H 0.20 0.66 -0.12 -0.55 8.29 8.48 1w1a11 TYR 151 HA 0.02 0.00 0.52 -0.75 4.56 4.34 1w1a11 TYR 151 HB2 0.02 0.08 0.10 -0.04 3.06 3.22 1w1a11 TYR 151 HB3 0.02 0.08 0.14 -0.04 2.98 3.18 1w1a11 TYR 151 HD2 0.01 0.07 -0.32 -0.04 7.15 6.87 1w1a11 TYR 151 HE2 0.00 0.01 -0.15 -0.04 6.85 6.68 1w1a11 LYS 152 H 0.17 0.54 -0.08 -0.55 8.42 8.49 1w1a11 LYS 152 HA 0.10 -0.03 0.32 -0.75 4.32 3.97 1w1a11 LYS 152 HB2 0.09 0.03 0.16 -0.04 1.87 2.11 1w1a11 LYS 152 HB3 0.05 0.12 0.12 -0.04 1.79 2.05 1w1a11 LYS 152 HG2 0.02 0.02 -0.03 -0.04 1.46 1.44 1w1a11 LYS 152 HG3 0.05 -0.05 0.05 -0.04 1.46 1.47 1w1a11 LYS 152 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.61 1w1a11 LYS 152 HD3 0.04 -0.03 0.00 -0.04 1.68 1.65 1w1a11 LYS 152 HE2 0.02 0.09 -0.07 -0.04 2.99 2.99 1w1a11 LYS 152 HE3 0.01 0.00 -0.11 -0.04 2.99 2.85 1w1a11 ILE 153 H 0.01 0.30 -0.56 -0.55 8.25 7.45 1w1a11 ILE 153 HA -0.04 0.06 0.64 -0.75 4.18 4.09 1w1a11 ILE 153 HB -0.01 0.12 0.16 -0.04 1.89 2.11 1w1a11 ILE 153 HG12 -0.02 -0.07 -0.01 -0.04 1.49 1.35 1w1a11 ILE 153 HG13 0.00 0.13 0.02 -0.04 1.21 1.32 1w1a11 ILE 153 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.72 1w1a11 ILE 153 HD13 -0.03 -0.04 -0.00 -0.04 0.88 0.77 1w1a11 THR 154 H -0.09 0.59 0.24 -0.55 8.28 8.47 1w1a11 THR 154 HA -0.09 0.18 0.90 -0.75 4.39 4.63 1w1a11 THR 154 HB -0.06 -0.03 0.05 -0.04 4.32 4.23 1w1a11 THR 154 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.11 1w1a11 GLY 155 H -0.45 0.52 0.26 -0.55 8.43 8.22 1w1a11 GLY 155 HA2 -1.26 0.01 0.31 -0.51 4.01 2.57 1w1a11 GLY 155 HA3 -0.37 0.08 0.54 -0.51 4.01 3.74 1w1a11 LYS 156 H -0.23 0.00 -0.30 -0.55 8.42 7.34 1w1a11 LYS 156 HA 0.02 0.22 0.85 -0.75 4.32 4.66 1w1a11 LYS 156 HB2 -0.02 -0.04 -0.13 -0.04 1.87 1.64 1w1a11 LYS 156 HB3 0.01 -0.05 0.00 -0.04 1.79 1.71 1w1a11 LYS 156 HG2 -0.03 0.03 -0.15 -0.04 1.46 1.27 1w1a11 LYS 156 HG3 -0.08 0.16 -0.41 -0.04 1.46 1.08 1w1a11 LYS 156 HD2 -0.02 -0.04 -0.09 -0.04 1.69 1.49 1w1a11 LYS 156 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.54 1w1a11 LYS 156 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.84 1w1a11 LYS 156 HE3 -0.04 0.09 -0.05 -0.04 2.99 2.94 1w1a11 GLN 157 H 0.07 0.26 0.05 -0.55 8.47 8.30 1w1a11 GLN 157 HA 0.09 0.04 0.62 -0.75 4.36 4.35 1w1a11 GLN 157 HB2 0.21 0.01 -0.28 -0.04 2.15 2.06 1w1a11 GLN 157 HB3 0.07 -0.00 0.04 -0.04 2.02 2.08 1w1a11 GLN 157 HG2 0.02 0.21 -0.07 -0.04 2.40 2.52 1w1a11 GLN 157 HG3 0.09 -0.03 0.09 -0.04 2.39 2.50 1w1a11 GLN 157 HE21 -0.04 -0.04 -0.03 -0.04 6.97 6.82 1w1a11 GLN 157 HE22 -0.04 0.07 -0.04 -0.04 7.69 7.63 1w1a11 ASP 158 H 0.05 0.10 0.11 -0.55 8.40 8.10 1w1a11 ASP 158 HA 0.03 0.06 0.51 -0.75 4.63 4.47 1w1a11 ASP 158 HB2 0.06 0.13 0.17 -0.04 2.71 3.04 1w1a11 ASP 158 HB3 0.09 0.03 0.15 -0.04 2.70 2.92 1w1a11 ASN 159 H 0.00 0.02 0.15 -0.55 8.53 8.15 1w1a11 ASN 159 HA -0.17 0.09 0.45 -0.75 4.76 4.38 1w1a11 ASN 159 HB2 -0.28 -0.08 0.01 -0.04 2.88 2.50 1w1a11 ASN 159 HB3 -0.40 0.09 0.03 -0.04 2.79 2.46 1w1a11 ASN 159 HD21 0.05 0.03 0.03 -0.04 7.03 7.10 1w1a11 ASN 159 HD22 0.15 -0.07 0.03 -0.04 7.74 7.80 1w1a11 LEU 160 H -0.35 0.17 0.16 -0.55 8.37 7.81 1w1a11 LEU 160 HA -0.22 0.07 0.60 -0.75 4.35 4.05 1w1a11 LEU 160 HB2 -0.46 0.19 0.24 -0.04 1.64 1.57 1w1a11 LEU 160 HB3 -0.95 -0.09 -0.06 -0.04 1.64 0.50 1w1a11 LEU 160 HG -0.68 -0.07 -0.04 -0.04 1.64 0.81 1w1a11 LEU 160 HD13 -0.22 0.02 -0.05 -0.04 0.93 0.64 1w1a11 LEU 160 HD23 -0.78 0.00 -0.06 -0.04 0.89 0.02 1w1a11 TYR 161 H 0.10 0.26 0.28 -0.55 8.29 8.37 1w1a11 TYR 161 HA 0.14 0.34 0.99 -0.75 4.56 5.28 1w1a11 TYR 161 HB2 -0.01 -0.10 0.07 -0.04 3.06 2.98 1w1a11 TYR 161 HB3 0.22 0.03 -0.01 -0.04 2.98 3.17 1w1a11 TYR 161 HD2 0.03 0.07 -0.10 -0.04 7.15 7.12 1w1a11 TYR 161 HE2 0.07 -0.01 -0.12 -0.04 6.85 6.75 1w1a11 LEU 162 H 0.23 0.85 0.33 -0.55 8.37 9.24 1w1a11 LEU 162 HA 0.28 0.20 1.17 -0.75 4.35 5.25 1w1a11 LEU 162 HB2 -0.11 -0.02 -0.18 -0.04 1.64 1.29 1w1a11 LEU 162 HB3 0.01 0.03 -0.18 -0.04 1.64 1.45 1w1a11 LEU 162 HG -0.12 -0.00 -0.60 -0.04 1.64 0.88 1w1a11 LEU 162 HD13 -0.09 0.04 -0.15 -0.04 0.93 0.70 1w1a11 LEU 162 HD23 -0.19 -0.01 -0.18 -0.04 0.89 0.47 1w1a11 ARG 163 H 0.07 0.68 0.26 -0.55 8.46 8.91 1w1a11 ARG 163 HA -0.41 0.26 0.88 -0.75 4.34 4.31 1w1a11 ARG 163 HB2 -1.75 0.01 -0.01 -0.04 1.90 0.11 1w1a11 ARG 163 HB3 -0.63 -0.11 0.11 -0.04 1.80 1.13 1w1a11 ARG 163 HG2 -0.12 -0.05 -0.13 -0.04 1.67 1.32 1w1a11 ARG 163 HG3 -0.25 0.19 0.13 -0.04 1.67 1.70 1w1a11 ARG 163 HD2 -0.77 -0.11 -0.07 -0.04 3.22 2.22 1w1a11 ARG 163 HD3 -0.43 -0.09 -0.08 -0.04 3.22 2.58 1w1a11 PRO 164 HA 0.00 0.04 0.39 -0.51 4.44 4.36 1w1a11 PRO 164 HB2 0.27 -0.10 -0.19 -0.04 2.28 2.22 1w1a11 PRO 164 HB3 0.15 0.20 0.03 -0.04 2.02 2.35 1w1a11 PRO 164 HG2 -0.02 0.01 -0.14 -0.04 2.03 1.85 1w1a11 PRO 164 HG3 -0.08 0.01 -0.09 -0.04 2.03 1.83 1w1a11 PRO 164 HD2 -0.19 0.10 0.05 -0.04 3.68 3.60 1w1a11 PRO 164 HD3 -0.40 0.24 -0.04 -0.04 3.65 3.41 1w1a11 PRO 165 HA -0.55 0.01 0.49 -0.51 4.44 3.87 1w1a11 PRO 165 HB2 -0.40 0.38 0.02 -0.04 2.28 2.23 1w1a11 PRO 165 HB3 -1.30 -0.02 0.03 -0.04 2.02 0.69 1w1a11 PRO 165 HG2 -0.18 -0.11 0.02 -0.04 2.03 1.72 1w1a11 PRO 165 HG3 -0.32 0.30 -0.03 -0.04 2.03 1.94 1w1a11 PRO 165 HD2 -0.08 -0.01 0.20 -0.04 3.68 3.75 1w1a11 PRO 165 HD3 -0.06 0.12 0.12 -0.04 3.65 3.79 1w1a11 ARG 166 H -0.00 0.14 0.20 -0.55 8.46 8.25 1w1a11 ARG 166 HA 0.08 -0.00 0.33 -0.75 4.34 3.99 1w1a11 ARG 166 HB2 0.00 0.10 0.18 -0.04 1.90 2.13 1w1a11 ARG 166 HB3 0.02 -0.03 0.13 -0.04 1.80 1.88 1w1a11 ARG 166 HG2 0.05 -0.01 -0.08 -0.04 1.67 1.58 1w1a11 ARG 166 HG3 -0.33 -0.06 -0.80 -0.04 1.67 0.44 1w1a11 ARG 166 HD2 -0.04 -0.05 -0.20 -0.04 3.22 2.89 1w1a11 ARG 166 HD3 0.00 -0.04 -0.07 -0.04 3.22 3.07 1w1a11 GLY 167 H 0.20 0.53 -0.44 -0.55 8.43 8.17 1w1a11 GLY 167 HA2 0.54 0.09 0.24 -0.51 4.01 4.36 1w1a11 GLY 167 HA3 0.54 0.04 0.42 -0.51 4.01 4.49 1w1a11 VAL 168 H 0.17 0.27 -0.54 -0.55 8.24 7.60 1w1a11 VAL 168 HA 0.17 0.31 0.91 -0.75 4.13 4.76 1w1a11 VAL 168 HB 0.06 -0.02 0.04 -0.04 2.12 2.17 1w1a11 VAL 168 HG13 0.00 -0.03 -0.11 -0.04 0.97 0.79 1w1a11 VAL 168 HG23 0.05 0.03 -0.12 -0.04 0.95 0.87 1w1a11 PHE 169 H -0.19 0.72 0.41 -0.55 8.34 8.73 1w1a11 PHE 169 HA 0.05 0.01 0.50 -0.75 4.62 4.42 1w1a11 PHE 169 HB2 0.08 -0.11 0.09 -0.04 3.15 3.17 1w1a11 PHE 169 HB3 0.16 0.11 -0.25 -0.04 3.06 3.04 1w1a11 PHE 169 HD2 0.17 0.04 -0.28 -0.04 7.28 7.17 1w1a11 PHE 169 HE2 0.06 -0.02 -0.20 -0.04 7.38 7.18 1w1a11 PHE 169 HZ 0.05 -0.02 -0.19 -0.04 7.32 7.12 1w1a11 SER 170 H 0.23 0.25 0.18 -0.55 8.46 8.57 1w1a11 SER 170 HA -0.09 0.28 0.48 -0.75 4.49 4.41 1w1a11 SER 170 HB2 0.05 -0.04 -0.03 -0.04 3.95 3.89 1w1a11 SER 170 HB3 0.01 0.17 -0.43 -0.04 3.93 3.64 1w1a11 GLU 171 H 0.05 0.27 0.13 -0.55 8.60 8.50 1w1a11 GLU 171 HA -0.09 0.09 0.47 -0.75 4.29 4.01 1w1a11 GLU 171 HB2 0.10 -0.03 0.15 -0.04 2.09 2.27 1w1a11 GLU 171 HB3 0.08 0.26 0.18 -0.04 1.99 2.48 1w1a11 GLU 171 HG2 0.16 0.01 -0.08 -0.04 2.34 2.39 1w1a11 GLU 171 HG3 0.21 0.01 0.08 -0.04 2.34 2.60 1w1a11 TYR 172 H 0.15 0.42 0.02 -0.55 8.29 8.32 1w1a11 TYR 172 HA -0.03 0.10 0.30 -0.75 4.56 4.18 1w1a11 TYR 172 HB2 -0.00 0.19 -0.09 -0.04 3.06 3.12 1w1a11 TYR 172 HB3 -0.01 -0.09 0.06 -0.04 2.98 2.90 1w1a11 TYR 172 HD2 -0.00 -0.00 -0.04 -0.04 7.15 7.06 1w1a11 TYR 172 HE2 0.00 0.09 -0.01 -0.04 6.85 6.89 1w1a11 VAL 173 H -0.02 0.02 -0.39 -0.55 8.24 7.30 1w1a11 VAL 173 HA -0.49 0.06 0.34 -0.75 4.13 3.28 1w1a11 VAL 173 HB 0.05 -0.17 0.10 -0.04 2.12 2.06 1w1a11 VAL 173 HG13 -0.03 0.03 -0.16 -0.04 0.97 0.77 1w1a11 VAL 173 HG23 0.06 0.01 -0.20 -0.04 0.95 0.78 1w1a11 LEU 174 H -0.13 0.50 -0.11 -0.55 8.37 8.09 1w1a11 LEU 174 HA -0.13 0.03 0.41 -0.75 4.35 3.90 1w1a11 LEU 174 HB2 -0.57 0.06 0.21 -0.04 1.64 1.30 1w1a11 LEU 174 HB3 -0.36 0.08 -0.01 -0.04 1.64 1.30 1w1a11 LEU 174 HG 0.17 0.01 0.01 -0.04 1.64 1.79 1w1a11 LEU 174 HD13 0.16 -0.00 -0.11 -0.04 0.93 0.94 1w1a11 LEU 174 HD23 -0.10 -0.00 -0.05 -0.04 0.89 0.69 1w1a11 LYS 175 H -0.53 0.68 -0.01 -0.55 8.42 8.01 1w1a11 LYS 175 HA 0.00 0.07 0.38 -0.75 4.32 4.02 1w1a11 LYS 175 HB2 -0.21 0.06 0.12 -0.04 1.87 1.80 1w1a11 LYS 175 HB3 -0.09 0.02 0.15 -0.04 1.79 1.83 1w1a11 LYS 175 HG2 0.08 -0.03 -0.15 -0.04 1.46 1.32 1w1a11 LYS 175 HG3 0.27 0.02 0.03 -0.04 1.46 1.74 1w1a11 LYS 175 HD2 0.22 -0.00 -0.02 -0.04 1.69 1.85 1w1a11 LYS 175 HD3 0.12 -0.01 -0.03 -0.04 1.68 1.72 1w1a11 LYS 175 HE2 0.11 0.01 -0.01 -0.04 2.99 3.07 1w1a11 LYS 175 HE3 0.10 -0.03 -0.03 -0.04 2.99 2.99 1w1a11 GLU 176 H -0.25 0.62 -0.14 -0.55 8.60 8.29 1w1a11 GLU 176 HA -0.06 0.01 0.40 -0.75 4.29 3.89 1w1a11 GLU 176 HB2 -0.47 0.13 0.15 -0.04 2.09 1.86 1w1a11 GLU 176 HB3 -0.38 0.01 0.13 -0.04 1.99 1.71 1w1a11 GLU 176 HG2 -0.17 -0.12 -0.02 -0.04 2.34 1.99 1w1a11 GLU 176 HG3 -0.11 -0.01 -0.16 -0.04 2.34 2.02 1w1a11 THR 177 H -0.15 0.66 -0.08 -0.55 8.28 8.16 1w1a11 THR 177 HA -0.01 -0.03 0.36 -0.75 4.39 3.95 1w1a11 THR 177 HB -0.07 -0.07 -0.06 -0.04 4.32 4.08 1w1a11 THR 177 HG23 -0.15 -0.00 -0.01 -0.04 1.22 1.02 1w1a11 LYS 178 H -0.01 0.58 -0.26 -0.55 8.42 8.17 1w1a11 LYS 178 HA 0.07 0.24 0.56 -0.75 4.32 4.43 1w1a11 LYS 178 HB2 0.09 0.05 0.15 -0.04 1.87 2.12 1w1a11 LYS 178 HB3 0.10 0.08 0.20 -0.04 1.79 2.13 1w1a11 LYS 178 HG2 0.09 -0.07 -0.17 -0.04 1.46 1.27 1w1a11 LYS 178 HG3 0.07 -0.01 0.04 -0.04 1.46 1.53 1w1a11 LYS 178 HD2 0.16 0.31 0.06 -0.04 1.69 2.18 1w1a11 LYS 178 HD3 0.26 -0.08 0.03 -0.04 1.68 1.85 1w1a11 LYS 178 HE2 0.06 -0.01 -0.06 -0.04 2.99 2.94 1w1a11 LYS 178 HE3 0.06 0.00 -0.12 -0.04 2.99 2.90 1w1a11 ARG 179 H 0.03 0.55 -0.08 -0.55 8.46 8.41 1w1a11 ARG 179 HA 0.04 0.01 0.42 -0.75 4.34 4.07 1w1a11 ARG 179 HB2 0.04 0.09 0.17 -0.04 1.90 2.16 1w1a11 ARG 179 HB3 0.02 0.09 0.13 -0.04 1.80 2.01 1w1a11 ARG 179 HG2 0.03 -0.03 0.05 -0.04 1.67 1.68 1w1a11 ARG 179 HG3 0.04 -0.01 0.09 -0.04 1.67 1.75 1w1a11 ARG 179 HD2 0.04 -0.04 0.01 -0.04 3.22 3.18 1w1a11 ARG 179 HD3 0.04 -0.00 0.00 -0.04 3.22 3.23 1w1a11 LEU 180 H 0.07 0.19 -0.67 -0.55 8.37 7.41 1w1a11 LEU 180 HA 0.06 0.06 0.58 -0.75 4.35 4.30 1w1a11 LEU 180 HB2 0.19 0.10 0.12 -0.04 1.64 2.01 1w1a11 LEU 180 HB3 0.23 -0.08 0.15 -0.04 1.64 1.90 1w1a11 LEU 180 HG 0.03 0.18 -0.06 -0.04 1.64 1.75 1w1a11 LEU 180 HD13 0.04 -0.04 -0.09 -0.04 0.93 0.79 1w1a11 LEU 180 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 1w1a11 GLY 181 H 0.04 0.59 -0.55 -0.55 8.43 7.96 1w1a11 GLY 181 HA2 -0.03 0.05 0.29 -0.51 4.01 3.81 1w1a11 GLY 181 HA3 -0.11 0.01 0.52 -0.51 4.01 3.92 1w1a11 TYR 182 H 0.19 0.53 -0.01 -0.55 8.29 8.45 1w1a11 TYR 182 HA -0.05 0.21 0.82 -0.75 4.56 4.79 1w1a11 TYR 182 HB2 -0.03 0.05 -0.14 -0.04 3.06 2.91 1w1a11 TYR 182 HB3 -0.02 -0.07 -0.35 -0.04 2.98 2.51 1w1a11 TYR 182 HD2 0.01 0.04 -0.37 -0.04 7.15 6.79 1w1a11 TYR 182 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 1w1a11 GLN 183 H 0.06 0.62 0.26 -0.55 8.47 8.86 1w1a11 GLN 183 HA 0.06 0.19 0.72 -0.75 4.36 4.57 1w1a11 GLN 183 HB2 0.08 0.04 0.08 -0.04 2.15 2.31 1w1a11 GLN 183 HB3 0.22 -0.02 0.26 -0.04 2.02 2.44 1w1a11 GLN 183 HG2 0.48 -0.07 -0.05 -0.04 2.40 2.72 1w1a11 GLN 183 HG3 0.17 -0.08 -0.30 -0.04 2.39 2.14 1w1a11 GLN 183 HE21 0.11 1.07 0.41 -0.04 6.97 8.51 1w1a11 GLN 183 HE22 -0.24 0.02 0.00 -0.04 7.69 7.43 1w1a11 THR 184 H -0.10 0.27 0.11 -0.55 8.28 8.01 1w1a11 THR 184 HA -0.23 0.21 0.82 -0.75 4.39 4.43 1w1a11 THR 184 HB -0.31 0.01 0.12 -0.04 4.32 4.10 1w1a11 THR 184 HG23 -1.01 -0.02 -0.21 -0.04 1.22 -0.05 1w1a11 VAL 185 H -0.44 0.66 0.36 -0.55 8.24 8.27 1w1a11 VAL 185 HA -0.92 0.19 1.04 -0.75 4.13 3.68 1w1a11 VAL 185 HB -0.12 -0.07 0.08 -0.04 2.12 1.96 1w1a11 VAL 185 HG13 -0.12 0.06 -0.15 -0.04 0.97 0.71 1w1a11 VAL 185 HG23 -0.14 0.01 -0.18 -0.04 0.95 0.60 1w1a11 PHE 186 H -0.62 0.58 0.22 -0.55 8.34 7.96 1w1a11 PHE 186 HA -0.25 0.10 0.72 -0.75 4.62 4.44 1w1a11 PHE 186 HB2 -1.30 0.07 0.04 -0.04 3.15 1.91 1w1a11 PHE 186 HB3 -2.44 -0.12 0.19 -0.04 3.06 0.64 1w1a11 PHE 186 HD2 -0.85 0.03 -0.13 -0.04 7.28 6.29 1w1a11 PHE 186 HE2 -0.54 0.01 -0.16 -0.04 7.38 6.65 1w1a11 PHE 186 HZ -1.78 -0.05 -0.16 -0.04 7.32 5.28 1w1a11 TRP 187 H -0.67 0.21 0.18 -0.55 7.97 7.15 1w1a11 TRP 187 HA 0.07 0.19 0.66 -0.75 4.62 4.79 1w1a11 TRP 187 HB2 0.12 0.08 0.05 -0.04 3.23 3.44 1w1a11 TRP 187 HB3 0.01 0.09 -0.31 -0.04 3.23 2.98 1w1a11 TRP 187 HD1 0.40 -0.05 -0.53 -0.04 7.22 7.00 1w1a11 TRP 187 HE1 0.36 -0.03 -0.20 -0.04 10.20 10.29 1w1a11 TRP 187 HE3 -0.08 0.06 -0.30 -0.04 7.59 7.23 1w1a11 TRP 187 HZ2 0.30 0.06 -0.09 -0.04 7.44 7.67 1w1a11 TRP 187 HZ3 0.14 0.04 -0.02 -0.04 7.13 7.25 1w1a11 TRP 187 HH2 0.33 -0.00 0.00 -0.04 7.19 7.47 1w1a11 SER 188 H 0.37 0.68 0.41 -0.55 8.46 9.37 1w1a11 SER 188 HA -0.44 0.14 0.93 -0.75 4.49 4.37 1w1a11 SER 188 HB2 0.23 0.01 0.12 -0.04 3.95 4.27 1w1a11 SER 188 HB3 0.25 0.30 0.02 -0.04 3.93 4.45 1w1a11 VAL 189 H 0.43 0.32 0.22 -0.55 8.24 8.67 1w1a11 VAL 189 HA 0.36 0.17 0.81 -0.75 4.13 4.72 1w1a11 VAL 189 HB -0.40 -0.11 -0.05 -0.04 2.12 1.52 1w1a11 VAL 189 HG13 -0.46 -0.01 -0.22 -0.04 0.97 0.24 1w1a11 VAL 189 HG23 0.04 0.01 -0.27 -0.04 0.95 0.69 1w1a11 ALA 190 H 0.32 0.38 0.19 -0.55 8.40 8.74 1w1a11 ALA 190 HA -0.05 0.19 0.62 -0.75 4.34 4.36 1w1a11 ALA 190 HB3 0.13 0.02 -0.05 -0.04 1.41 1.47 1w1a11 PHE 191 H -0.38 0.34 0.26 -0.55 8.34 8.01 1w1a11 PHE 191 HA -0.09 0.15 0.48 -0.75 4.62 4.41 1w1a11 PHE 191 HB2 -0.63 -0.07 0.10 -0.04 3.15 2.51 1w1a11 PHE 191 HB3 -0.68 0.19 0.03 -0.04 3.06 2.55 1w1a11 PHE 191 HD2 -0.05 0.02 -0.42 -0.04 7.28 6.79 1w1a11 PHE 191 HE2 0.03 -0.01 -0.13 -0.04 7.38 7.23 1w1a11 PHE 191 HZ 0.06 -0.00 -0.06 -0.04 7.32 7.27 1w1a11 VAL 192 H 0.20 0.22 0.10 -0.55 8.24 8.21 1w1a11 VAL 192 HA -0.22 0.11 0.68 -0.75 4.13 3.95 1w1a11 VAL 192 HB -0.05 0.05 0.25 -0.04 2.12 2.34 1w1a11 VAL 192 HG13 -0.91 -0.01 0.01 -0.04 0.97 0.01 1w1a11 VAL 192 HG23 0.00 0.03 0.03 -0.04 0.95 0.97 1w1a11 ASP 193 H -0.03 0.42 0.20 -0.55 8.40 8.44 1w1a11 ASP 193 HA 0.05 0.18 0.81 -0.75 4.63 4.92 1w1a11 ASP 193 HB2 0.16 -0.05 0.17 -0.04 2.71 2.95 1w1a11 ASP 193 HB3 0.08 0.06 -0.10 -0.04 2.70 2.69 1w1a11 TRP 194 H -0.85 0.09 -0.13 -0.55 7.97 6.54 1w1a11 TRP 194 HA -0.10 0.16 0.90 -0.75 4.62 4.84 1w1a11 TRP 194 HB2 -0.34 0.03 0.12 -0.04 3.23 3.01 1w1a11 TRP 194 HB3 -1.00 0.02 -0.07 -0.04 3.23 2.14 1w1a11 TRP 194 HD1 -0.27 0.01 0.07 -0.04 7.22 6.98 1w1a11 TRP 194 HE1 -0.06 0.10 -0.07 -0.04 10.20 10.12 1w1a11 TRP 194 HE3 -0.07 -0.05 -0.26 -0.04 7.59 7.17 1w1a11 TRP 194 HZ2 -0.01 0.05 -0.05 -0.04 7.44 7.39 1w1a11 TRP 194 HZ3 -0.02 -0.00 -0.06 -0.04 7.13 7.01 1w1a11 TRP 194 HH2 -0.01 0.04 -0.04 -0.04 7.19 7.15 1w1a11 LYS 195 H -0.52 0.13 -0.11 -0.55 8.42 7.36 1w1a11 LYS 195 HA -0.05 0.17 0.77 -0.75 4.32 4.46 1w1a11 LYS 195 HB2 -0.41 0.12 0.12 -0.04 1.87 1.65 1w1a11 LYS 195 HB3 -0.24 -0.03 -0.02 -0.04 1.79 1.46 1w1a11 LYS 195 HG2 -0.92 0.06 -0.06 -0.04 1.46 0.50 1w1a11 LYS 195 HG3 -1.57 -0.08 -0.03 -0.04 1.46 -0.26 1w1a11 LYS 195 HD2 -0.36 0.05 0.00 -0.04 1.69 1.34 1w1a11 LYS 195 HD3 -0.23 0.01 -0.02 -0.04 1.68 1.40 1w1a11 LYS 195 HE2 -0.28 0.02 -0.03 -0.04 2.99 2.66 1w1a11 LYS 195 HE3 -0.51 -0.02 -0.01 -0.04 2.99 2.41 1w1a11 ILE 196 H 0.09 0.27 0.09 -0.55 8.25 8.15 1w1a11 ILE 196 HA 0.06 0.07 0.32 -0.75 4.18 3.88 1w1a11 ILE 196 HB 0.07 0.01 0.06 -0.04 1.89 1.99 1w1a11 ILE 196 HG12 0.22 0.06 0.02 -0.04 1.49 1.75 1w1a11 ILE 196 HG13 0.20 0.04 -0.00 -0.04 1.21 1.40 1w1a11 ILE 196 HG23 0.08 0.02 -0.03 -0.04 0.93 0.95 1w1a11 ILE 196 HD13 0.20 -0.02 -0.17 -0.04 0.88 0.85 1w1a11 ASN 197 H -0.00 0.07 -0.17 -0.55 8.53 7.88 1w1a11 ASN 197 HA -0.00 0.15 0.48 -0.75 4.76 4.63 1w1a11 ASN 197 HB2 -0.01 0.05 0.11 -0.04 2.88 2.98 1w1a11 ASN 197 HB3 -0.00 0.01 0.07 -0.04 2.79 2.82 1w1a11 ASN 197 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.93 1w1a11 ASN 197 HD22 -0.01 0.04 -0.03 -0.04 7.74 7.70 1w1a11 ASN 198 H -0.07 0.24 -0.80 -0.55 8.53 7.35 1w1a11 ASN 198 HA -0.06 0.18 0.61 -0.75 4.76 4.74 1w1a11 ASN 198 HB2 -0.09 0.01 -0.26 -0.04 2.88 2.50 1w1a11 ASN 198 HB3 -0.16 -0.06 0.11 -0.04 2.79 2.64 1w1a11 ASN 198 HD21 -0.08 -0.01 -0.03 -0.04 7.03 6.87 1w1a11 ASN 198 HD22 -0.06 0.11 0.08 -0.04 7.74 7.84 1w1a11 GLN 199 H -0.03 0.24 -0.05 -0.55 8.47 8.08 1w1a11 GLN 199 HA -0.05 0.05 0.67 -0.75 4.36 4.27 1w1a11 GLN 199 HB2 0.01 0.09 0.22 -0.04 2.15 2.43 1w1a11 GLN 199 HB3 0.02 -0.16 0.12 -0.04 2.02 1.96 1w1a11 GLN 199 HG2 0.04 -0.08 0.00 -0.04 2.40 2.31 1w1a11 GLN 199 HG3 0.02 0.17 0.04 -0.04 2.39 2.58 1w1a11 GLN 199 HE21 0.10 0.00 0.09 -0.04 6.97 7.12 1w1a11 GLN 199 HE22 0.06 0.44 0.20 -0.04 7.69 8.35 1w1a11 LYS 200 H -0.10 0.21 0.20 -0.55 8.42 8.17 1w1a11 LYS 200 HA -0.07 0.16 0.44 -0.75 4.32 4.09 1w1a11 LYS 200 HB2 -0.27 -0.00 0.11 -0.04 1.87 1.67 1w1a11 LYS 200 HB3 -0.20 -0.03 0.13 -0.04 1.79 1.64 1w1a11 LYS 200 HG2 -0.24 0.01 -0.07 -0.04 1.46 1.12 1w1a11 LYS 200 HG3 -0.33 0.16 0.07 -0.04 1.46 1.32 1w1a11 LYS 200 HD2 -1.45 0.00 0.06 -0.04 1.69 0.26 1w1a11 LYS 200 HD3 -0.68 -0.02 0.03 -0.04 1.68 0.97 1w1a11 LYS 200 HE2 -0.24 -0.00 -0.00 -0.04 2.99 2.71 1w1a11 LYS 200 HE3 -0.33 0.03 0.04 -0.04 2.99 2.70 1w1a11 GLY 201 H 0.03 0.02 -0.30 -0.55 8.43 7.63 1w1a11 GLY 201 HA2 0.02 0.05 0.25 -0.51 4.01 3.82 1w1a11 GLY 201 HA3 0.04 0.18 0.65 -0.51 4.01 4.37 1w1a11 LYS 202 H 0.03 0.15 0.10 -0.55 8.42 8.15 1w1a11 LYS 202 HA 0.08 0.08 0.33 -0.75 4.32 4.05 1w1a11 LYS 202 HB2 0.02 -0.01 0.13 -0.04 1.87 1.97 1w1a11 LYS 202 HB3 0.02 -0.00 0.14 -0.04 1.79 1.90 1w1a11 LYS 202 HG2 0.01 0.03 -0.24 -0.04 1.46 1.22 1w1a11 LYS 202 HG3 0.03 -0.04 -0.10 -0.04 1.46 1.31 1w1a11 LYS 202 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 1w1a11 LYS 202 HD3 -0.03 0.03 -0.04 -0.04 1.68 1.60 1w1a11 LYS 202 HE2 -0.12 0.02 -0.11 -0.04 2.99 2.73 1w1a11 LYS 202 HE3 -0.03 0.08 -0.27 -0.04 2.99 2.72 1w1a11 LYS 203 H 0.06 0.15 -0.03 -0.55 8.42 8.04 1w1a11 LYS 203 HA 0.12 0.06 0.35 -0.75 4.32 4.10 1w1a11 LYS 203 HB2 0.04 0.01 0.10 -0.04 1.87 1.98 1w1a11 LYS 203 HB3 0.08 0.04 0.03 -0.04 1.79 1.89 1w1a11 LYS 203 HG2 0.07 0.02 -0.17 -0.04 1.46 1.33 1w1a11 LYS 203 HG3 0.09 0.01 0.03 -0.04 1.46 1.54 1w1a11 LYS 203 HD2 0.03 -0.00 -0.00 -0.04 1.69 1.67 1w1a11 LYS 203 HD3 0.04 0.02 -0.03 -0.04 1.68 1.67 1w1a11 LYS 203 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 1w1a11 LYS 203 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1w1a11 TYR 204 H 0.20 0.19 -0.37 -0.55 8.29 7.76 1w1a11 TYR 204 HA -0.02 0.07 0.33 -0.75 4.56 4.18 1w1a11 TYR 204 HB2 0.03 0.06 0.02 -0.04 3.06 3.13 1w1a11 TYR 204 HB3 0.07 0.07 -0.04 -0.04 2.98 3.03 1w1a11 TYR 204 HD2 0.10 -0.01 -0.07 -0.04 7.15 7.13 1w1a11 TYR 204 HE2 0.17 0.01 -0.02 -0.04 6.85 6.97 1w1a11 ALA 205 H 0.19 0.29 -0.18 -0.55 8.40 8.16 1w1a11 ALA 205 HA -0.39 0.04 0.42 -0.75 4.34 3.66 1w1a11 ALA 205 HB3 0.31 0.01 0.01 -0.04 1.41 1.70 1w1a11 TYR 206 H 0.14 0.56 -0.06 -0.55 8.29 8.38 1w1a11 TYR 206 HA -0.01 0.06 0.34 -0.75 4.56 4.19 1w1a11 TYR 206 HB2 0.01 -0.07 0.07 -0.04 3.06 3.03 1w1a11 TYR 206 HB3 -0.02 0.01 0.12 -0.04 2.98 3.05 1w1a11 TYR 206 HD2 -0.01 0.04 -0.07 -0.04 7.15 7.07 1w1a11 TYR 206 HE2 0.01 0.05 -0.22 -0.04 6.85 6.64 1w1a11 ASP 207 H -0.04 0.71 -0.08 -0.55 8.40 8.45 1w1a11 ASP 207 HA -0.34 0.04 0.41 -0.75 4.63 3.97 1w1a11 ASP 207 HB2 -0.27 0.09 0.10 -0.04 2.71 2.59 1w1a11 ASP 207 HB3 -0.22 -0.02 0.01 -0.04 2.70 2.42 1w1a11 HIS 208 H -0.49 0.39 -0.23 -0.55 8.41 7.54 1w1a11 HIS 208 HA -0.34 0.02 0.43 -0.75 4.63 3.99 1w1a11 HIS 208 HB2 -1.38 0.08 0.16 -0.04 3.26 2.09 1w1a11 HIS 208 HB3 -1.02 -0.03 -0.10 -0.04 3.20 2.01 1w1a11 HIS 208 HD2 -1.50 0.03 -0.06 -0.04 6.97 5.39 1w1a11 HIS 208 HE1 -0.07 0.01 0.04 -0.04 7.75 7.69 1w1a11 MET 209 H -0.32 0.53 -0.23 -0.55 8.47 7.91 1w1a11 MET 209 HA -0.02 0.01 0.33 -0.75 4.52 4.08 1w1a11 MET 209 HB2 -0.07 0.12 0.07 -0.04 2.15 2.23 1w1a11 MET 209 HB3 0.22 -0.02 -0.04 -0.04 2.03 2.15 1w1a11 MET 209 HG2 0.26 -0.06 -0.10 -0.04 2.63 2.68 1w1a11 MET 209 HG3 -0.04 0.25 -0.04 -0.04 2.56 2.69 1w1a11 MET 209 HE3 0.18 0.02 -0.42 -0.04 2.10 1.83 1w1a11 ILE 210 H -0.28 0.32 -0.29 -0.55 8.25 7.45 1w1a11 ILE 210 HA -0.06 0.11 0.55 -0.75 4.18 4.02 1w1a11 ILE 210 HB -0.29 0.01 0.15 -0.04 1.89 1.72 1w1a11 ILE 210 HG12 -0.92 0.19 -0.00 -0.04 1.49 0.71 1w1a11 ILE 210 HG13 -0.68 -0.08 -0.07 -0.04 1.21 0.33 1w1a11 ILE 210 HG23 -0.02 -0.00 -0.16 -0.04 0.93 0.70 1w1a11 ILE 210 HD13 -0.10 0.00 -0.08 -0.04 0.88 0.66 1w1a11 LYS 211 H -0.12 0.66 0.09 -0.55 8.42 8.49 1w1a11 LYS 211 HA 0.05 0.04 0.40 -0.75 4.32 4.06 1w1a11 LYS 211 HB2 -0.13 0.06 0.16 -0.04 1.87 1.91 1w1a11 LYS 211 HB3 -0.09 -0.03 -0.04 -0.04 1.79 1.60 1w1a11 LYS 211 HG2 -0.07 -0.03 0.04 -0.04 1.46 1.36 1w1a11 LYS 211 HG3 -0.10 -0.00 0.06 -0.04 1.46 1.38 1w1a11 LYS 211 HD2 -0.11 -0.05 -0.02 -0.04 1.69 1.46 1w1a11 LYS 211 HD3 -0.23 -0.03 -0.10 -0.04 1.68 1.28 1w1a11 LYS 211 HE2 -0.11 0.06 -0.03 -0.04 2.99 2.87 1w1a11 LYS 211 HE3 -0.08 -0.01 -0.00 -0.04 2.99 2.85 1w1a11 GLN 212 H -0.01 0.49 -0.16 -0.55 8.47 8.25 1w1a11 GLN 212 HA 0.08 0.13 0.56 -0.75 4.36 4.37 1w1a11 GLN 212 HB2 -0.03 0.14 0.06 -0.04 2.15 2.28 1w1a11 GLN 212 HB3 0.11 -0.07 0.11 -0.04 2.02 2.13 1w1a11 GLN 212 HG2 0.09 0.04 0.06 -0.04 2.40 2.55 1w1a11 GLN 212 HG3 0.08 -0.02 0.06 -0.04 2.39 2.47 1w1a11 GLN 212 HE21 0.06 0.15 0.12 -0.04 6.97 7.26 1w1a11 GLN 212 HE22 0.30 -0.05 0.05 -0.04 7.69 7.95 1w1a11 ALA 213 H 0.17 0.19 -0.65 -0.55 8.40 7.56 1w1a11 ALA 213 HA 0.13 -0.10 0.30 -0.75 4.34 3.92 1w1a11 ALA 213 HB3 -0.06 0.07 0.04 -0.04 1.41 1.41 1w1a11 HIS 214 H -0.20 0.18 0.18 -0.55 8.41 8.02 1w1a11 HIS 214 HA 0.23 0.26 0.50 -0.75 4.63 4.88 1w1a11 HIS 214 HB2 0.12 0.05 -0.26 -0.04 3.26 3.14 1w1a11 HIS 214 HB3 0.15 0.01 -0.63 -0.04 3.20 2.69 1w1a11 HIS 214 HD2 0.10 0.21 -0.23 -0.04 6.97 7.00 1w1a11 HIS 214 HE1 0.10 0.03 -0.13 -0.04 7.75 7.71 1w1a11 PRO 215 HA 0.16 -0.01 0.64 -0.51 4.44 4.72 1w1a11 PRO 215 HB2 0.09 0.05 0.14 -0.04 2.28 2.51 1w1a11 PRO 215 HB3 0.03 0.09 -0.11 -0.04 2.02 2.00 1w1a11 PRO 215 HG2 0.05 0.05 0.06 -0.04 2.03 2.15 1w1a11 PRO 215 HG3 0.03 -0.02 -0.01 -0.04 2.03 1.98 1w1a11 PRO 215 HD2 0.20 0.12 0.26 -0.04 3.68 4.21 1w1a11 PRO 215 HD3 0.23 0.24 0.21 -0.04 3.65 4.29 1w1a11 GLY 216 H 0.02 0.32 0.43 -0.55 8.43 8.65 1w1a11 GLY 216 HA2 0.18 -0.07 0.15 -0.51 4.01 3.75 1w1a11 GLY 216 HA3 0.13 -0.01 -0.06 -0.51 4.01 3.56 1w1a11 ALA 217 H -0.08 0.41 -0.29 -0.55 8.40 7.89 1w1a11 ALA 217 HA 0.07 0.03 0.33 -0.75 4.34 4.01 1w1a11 ALA 217 HB3 -0.59 -0.00 0.01 -0.04 1.41 0.79 1w1a11 ILE 218 H 0.26 0.18 0.19 -0.55 8.25 8.33 1w1a11 ILE 218 HA 0.31 0.20 1.02 -0.75 4.18 4.95 1w1a11 ILE 218 HB 0.25 -0.02 0.19 -0.04 1.89 2.27 1w1a11 ILE 218 HG12 0.14 -0.01 -0.19 -0.04 1.49 1.38 1w1a11 ILE 218 HG13 0.21 0.04 -0.20 -0.04 1.21 1.22 1w1a11 ILE 218 HG23 0.18 0.03 -0.12 -0.04 0.93 0.97 1w1a11 ILE 218 HD13 0.16 -0.01 -0.65 -0.04 0.88 0.34 1w1a11 TYR 219 H 0.33 0.46 0.19 -0.55 8.29 8.72 1w1a11 TYR 219 HA 0.12 0.11 0.69 -0.75 4.56 4.72 1w1a11 TYR 219 HB2 -0.05 -0.00 0.10 -0.04 3.06 3.06 1w1a11 TYR 219 HB3 -0.07 -0.04 -0.07 -0.04 2.98 2.76 1w1a11 TYR 219 HD2 0.03 -0.12 -0.26 -0.04 7.15 6.75 1w1a11 TYR 219 HE2 -0.11 0.00 -0.09 -0.04 6.85 6.61 1w1a11 LEU 220 H -0.01 0.55 0.31 -0.55 8.37 8.68 1w1a11 LEU 220 HA -0.27 0.21 0.81 -0.75 4.35 4.34 1w1a11 LEU 220 HB2 -0.43 0.07 -0.04 -0.04 1.64 1.20 1w1a11 LEU 220 HB3 -0.49 0.06 0.19 -0.04 1.64 1.36 1w1a11 LEU 220 HG -0.59 -0.11 -0.31 -0.04 1.64 0.59 1w1a11 LEU 220 HD13 -0.58 0.01 -0.13 -0.04 0.93 0.19 1w1a11 LEU 220 HD23 -1.34 -0.01 -0.09 -0.04 0.89 -0.58 1w1a11 LEU 221 H -0.49 0.60 0.34 -0.55 8.37 8.28 1w1a11 LEU 221 HA -0.35 0.14 1.01 -0.75 4.35 4.39 1w1a11 LEU 221 HB2 -0.48 0.00 -0.04 -0.04 1.64 1.09 1w1a11 LEU 221 HB3 -0.02 -0.01 0.09 -0.04 1.64 1.66 1w1a11 LEU 221 HG -0.16 -0.02 -0.32 -0.04 1.64 1.10 1w1a11 LEU 221 HD13 -0.13 0.00 -0.12 -0.04 0.93 0.64 1w1a11 LEU 221 HD23 0.17 0.02 -0.10 -0.04 0.89 0.94 1w1a11 HIS 222 H 0.02 0.20 0.26 -0.55 8.41 8.34 1w1a11 HIS 222 HA 0.06 0.27 0.94 -0.75 4.63 5.14 1w1a11 HIS 222 HB2 0.08 0.10 0.06 -0.04 3.26 3.46 1w1a11 HIS 222 HB3 0.04 -0.09 0.18 -0.04 3.20 3.30 1w1a11 HIS 222 HD2 -0.09 0.06 0.06 -0.04 6.97 6.96 1w1a11 HIS 222 HE1 -0.18 0.08 -0.07 -0.04 7.75 7.54 1w1a11 THR 223 H 0.13 0.24 0.14 -0.55 8.28 8.24 1w1a11 THR 223 HA 0.18 0.22 0.83 -0.75 4.39 4.86 1w1a11 THR 223 HB 0.11 -0.07 0.01 -0.04 4.32 4.34 1w1a11 THR 223 HG23 0.07 0.05 -0.21 -0.04 1.22 1.08 1w1a11 VAL 224 H 0.17 0.15 -0.10 -0.55 8.24 7.91 1w1a11 VAL 224 HA 0.24 0.12 1.01 -0.75 4.13 4.75 1w1a11 VAL 224 HB 0.13 0.04 0.05 -0.04 2.12 2.30 1w1a11 VAL 224 HG13 -0.31 -0.05 -0.02 -0.04 0.97 0.55 1w1a11 VAL 224 HG23 0.12 0.02 -0.03 -0.04 0.95 1.01 1w1a11 SER 225 H 0.14 0.09 -0.02 -0.55 8.46 8.13 1w1a11 SER 225 HA 0.14 0.19 0.62 -0.75 4.49 4.68 1w1a11 SER 225 HB2 0.09 0.28 -0.03 -0.04 3.95 4.25 1w1a11 SER 225 HB3 0.07 -0.00 -0.06 -0.04 3.93 3.90 1w1a11 ARG 226 H 0.05 0.17 0.12 -0.55 8.46 8.24 1w1a11 ARG 226 HA -0.37 0.05 0.36 -0.75 4.34 3.62 1w1a11 ARG 226 HB2 0.07 0.11 0.14 -0.04 1.90 2.18 1w1a11 ARG 226 HB3 0.01 -0.06 0.12 -0.04 1.80 1.83 1w1a11 ARG 226 HG2 -0.02 -0.10 -0.25 -0.04 1.67 1.26 1w1a11 ARG 226 HG3 0.00 0.00 -0.00 -0.04 1.67 1.63 1w1a11 ARG 226 HD2 0.04 0.04 0.00 -0.04 3.22 3.26 1w1a11 ARG 226 HD3 0.04 0.06 0.03 -0.04 3.22 3.31 1w1a11 ASP 227 H -0.54 0.18 0.18 -0.55 8.40 7.67 1w1a11 ASP 227 HA -0.16 -0.00 0.37 -0.75 4.63 4.09 1w1a11 ASP 227 HB2 -0.02 0.17 -0.08 -0.04 2.71 2.74 1w1a11 ASP 227 HB3 -0.01 -0.06 0.19 -0.04 2.70 2.78 1w1a11 ASN 228 H -0.23 0.55 -0.29 -0.55 8.53 8.01 1w1a11 ASN 228 HA 0.09 0.08 0.32 -0.75 4.76 4.49 1w1a11 ASN 228 HB2 0.14 0.10 0.08 -0.04 2.88 3.16 1w1a11 ASN 228 HB3 0.06 0.03 0.04 -0.04 2.79 2.87 1w1a11 ASN 228 HD21 0.10 0.00 -0.23 -0.04 7.03 6.86 1w1a11 ASN 228 HD22 -0.23 0.77 -0.06 -0.04 7.74 8.18 1w1a11 ALA 229 H -0.06 0.05 -0.28 -0.55 8.40 7.56 1w1a11 ALA 229 HA 0.09 0.14 0.33 -0.75 4.34 4.14 1w1a11 ALA 229 HB3 0.06 0.03 -0.06 -0.04 1.41 1.40 1w1a11 GLU 230 H 0.01 0.04 -0.18 -0.55 8.60 7.92 1w1a11 GLU 230 HA 0.04 0.12 0.46 -0.75 4.29 4.16 1w1a11 GLU 230 HB2 0.01 0.01 0.12 -0.04 2.09 2.19 1w1a11 GLU 230 HB3 0.01 0.05 0.04 -0.04 1.99 2.05 1w1a11 GLU 230 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 1w1a11 GLU 230 HG3 0.02 0.07 0.01 -0.04 2.34 2.40 1w1a11 ALA 231 H 0.06 0.48 -0.20 -0.55 8.40 8.19 1w1a11 ALA 231 HA 0.11 0.04 0.42 -0.75 4.34 4.16 1w1a11 ALA 231 HB3 0.15 0.00 0.06 -0.04 1.41 1.58 1w1a11 LEU 232 H 0.12 0.45 -0.21 -0.55 8.37 8.18 1w1a11 LEU 232 HA 0.11 0.05 0.36 -0.75 4.35 4.12 1w1a11 LEU 232 HB2 0.16 0.01 0.07 -0.04 1.64 1.84 1w1a11 LEU 232 HB3 0.12 0.11 0.14 -0.04 1.64 1.96 1w1a11 LEU 232 HG 0.04 0.02 -0.29 -0.04 1.64 1.37 1w1a11 LEU 232 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.87 1w1a11 LEU 232 HD23 0.23 -0.01 -0.09 -0.04 0.89 0.98 1w1a11 ASP 233 H 0.09 0.45 -0.20 -0.55 8.40 8.19 1w1a11 ASP 233 HA 0.17 0.06 0.32 -0.75 4.63 4.43 1w1a11 ASP 233 HB2 0.09 0.07 0.15 -0.04 2.71 2.98 1w1a11 ASP 233 HB3 0.08 0.06 0.16 -0.04 2.70 2.96 1w1a11 ASP 234 H 0.07 0.48 -0.13 -0.55 8.40 8.27 1w1a11 ASP 234 HA 0.06 0.03 0.40 -0.75 4.63 4.36 1w1a11 ASP 234 HB2 0.02 0.06 0.12 -0.04 2.71 2.87 1w1a11 ASP 234 HB3 -0.14 -0.02 -0.02 -0.04 2.70 2.47 1w1a11 ALA 235 H 0.18 0.49 -0.32 -0.55 8.40 8.21 1w1a11 ALA 235 HA 0.20 0.00 0.36 -0.75 4.34 4.15 1w1a11 ALA 235 HB3 0.10 0.02 0.05 -0.04 1.41 1.53 1w1a11 ILE 236 H -0.11 0.70 -0.12 -0.55 8.25 8.17 1w1a11 ILE 236 HA -0.17 0.03 0.44 -0.75 4.18 3.73 1w1a11 ILE 236 HB -0.84 0.08 0.11 -0.04 1.89 1.20 1w1a11 ILE 236 HG12 -1.03 -0.03 -0.07 -0.04 1.49 0.32 1w1a11 ILE 236 HG13 -0.31 0.11 -0.01 -0.04 1.21 0.96 1w1a11 ILE 236 HG23 -0.82 -0.00 -0.13 -0.04 0.93 -0.06 1w1a11 ILE 236 HD13 -0.29 -0.02 -0.14 -0.04 0.88 0.38 1w1a11 THR 237 H -0.15 0.58 -0.07 -0.55 8.28 8.09 1w1a11 THR 237 HA 0.01 0.03 0.34 -0.75 4.39 4.01 1w1a11 THR 237 HB 0.07 0.07 0.21 -0.04 4.32 4.62 1w1a11 THR 237 HG23 0.08 -0.02 -0.10 -0.04 1.22 1.14 1w1a11 ASP 238 H 0.10 0.68 -0.13 -0.55 8.40 8.50 1w1a11 ASP 238 HA 0.08 0.03 0.48 -0.75 4.63 4.47 1w1a11 ASP 238 HB2 0.19 0.06 0.08 -0.04 2.71 3.00 1w1a11 ASP 238 HB3 0.12 -0.03 -0.01 -0.04 2.70 2.74 1w1a11 LEU 239 H 0.10 0.67 -0.09 -0.55 8.37 8.50 1w1a11 LEU 239 HA 0.13 0.03 0.44 -0.75 4.35 4.19 1w1a11 LEU 239 HB2 0.29 0.07 0.13 -0.04 1.64 2.09 1w1a11 LEU 239 HB3 -0.06 -0.06 -0.06 -0.04 1.64 1.42 1w1a11 LEU 239 HG 0.03 0.04 0.05 -0.04 1.64 1.72 1w1a11 LEU 239 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1w1a11 LEU 239 HD23 -0.16 0.00 -0.01 -0.04 0.89 0.68 1w1a11 LYS 240 H 0.16 0.63 -0.21 -0.55 8.42 8.44 1w1a11 LYS 240 HA 0.14 0.23 0.53 -0.75 4.32 4.47 1w1a11 LYS 240 HB2 0.09 0.16 0.16 -0.04 1.87 2.24 1w1a11 LYS 240 HB3 0.10 -0.06 0.01 -0.04 1.79 1.79 1w1a11 LYS 240 HG2 0.23 0.09 0.10 -0.04 1.46 1.83 1w1a11 LYS 240 HG3 0.30 -0.01 0.04 -0.04 1.46 1.75 1w1a11 LYS 240 HD2 0.06 -0.05 -0.06 -0.04 1.69 1.60 1w1a11 LYS 240 HD3 0.11 -0.03 0.01 -0.04 1.68 1.73 1w1a11 LYS 240 HE2 0.16 -0.03 0.05 -0.04 2.99 3.13 1w1a11 LYS 240 HE3 0.02 -0.08 -0.00 -0.04 2.99 2.89 1w1a11 LYS 241 H 0.08 0.35 -0.15 -0.55 8.42 8.14 1w1a11 LYS 241 HA 0.04 -0.00 0.41 -0.75 4.32 4.01 1w1a11 LYS 241 HB2 0.05 0.13 0.08 -0.04 1.87 2.10 1w1a11 LYS 241 HB3 0.04 -0.09 0.08 -0.04 1.79 1.78 1w1a11 LYS 241 HG2 0.06 0.46 0.26 -0.04 1.46 2.20 1w1a11 LYS 241 HG3 0.05 -0.13 0.02 -0.04 1.46 1.36 1w1a11 LYS 241 HD2 0.04 -0.07 0.03 -0.04 1.69 1.65 1w1a11 LYS 241 HD3 0.05 -0.00 0.03 -0.04 1.68 1.71 1w1a11 LYS 241 HE2 0.06 0.12 -0.01 -0.04 2.99 3.13 1w1a11 LYS 241 HE3 0.05 -0.09 -0.04 -0.04 2.99 2.87 1w1a11 GLN 242 H 0.07 0.34 -0.45 -0.55 8.47 7.89 1w1a11 GLN 242 HA -0.01 0.01 0.51 -0.75 4.36 4.11 1w1a11 GLN 242 HB2 0.15 0.15 0.13 -0.04 2.15 2.54 1w1a11 GLN 242 HB3 0.00 -0.05 0.10 -0.04 2.02 2.03 1w1a11 GLN 242 HG2 0.01 -0.06 0.02 -0.04 2.40 2.32 1w1a11 GLN 242 HG3 0.05 0.08 0.00 -0.04 2.39 2.48 1w1a11 GLN 242 HE21 0.02 -0.03 -0.08 -0.04 6.97 6.84 1w1a11 GLN 242 HE22 0.06 0.00 -0.18 -0.04 7.69 7.53 1w1a11 GLY 243 H 0.00 0.52 -0.63 -0.55 8.43 7.77 1w1a11 GLY 243 HA2 -0.05 0.01 0.28 -0.51 4.01 3.74 1w1a11 GLY 243 HA3 -0.13 0.03 0.61 -0.51 4.01 4.01 1w1a11 TYR 244 H 0.05 0.40 0.08 -0.55 8.29 8.28 1w1a11 TYR 244 HA -0.19 0.28 0.74 -0.75 4.56 4.64 1w1a11 TYR 244 HB2 -0.21 0.10 -0.22 -0.04 3.06 2.70 1w1a11 TYR 244 HB3 -0.59 -0.09 -0.30 -0.04 2.98 1.96 1w1a11 TYR 244 HD2 -0.22 0.04 -0.33 -0.04 7.15 6.59 1w1a11 TYR 244 HE2 -0.13 -0.00 -0.26 -0.04 6.85 6.41 1w1a11 THR 245 H -0.12 0.62 0.40 -0.55 8.28 8.63 1w1a11 THR 245 HA -0.00 0.16 0.89 -0.75 4.39 4.69 1w1a11 THR 245 HB -0.09 -0.01 0.13 -0.04 4.32 4.31 1w1a11 THR 245 HG23 -0.01 -0.02 -0.18 -0.04 1.22 0.97 1w1a11 PHE 246 H 0.21 0.21 0.14 -0.55 8.34 8.35 1w1a11 PHE 246 HA -0.18 0.31 1.02 -0.75 4.62 5.01 1w1a11 PHE 246 HB2 -0.04 0.03 0.15 -0.04 3.15 3.25 1w1a11 PHE 246 HB3 -0.08 -0.04 0.01 -0.04 3.06 2.92 1w1a11 PHE 246 HD2 -0.14 0.01 -0.11 -0.04 7.28 7.00 1w1a11 PHE 246 HE2 -0.26 0.02 -0.14 -0.04 7.38 6.96 1w1a11 PHE 246 HZ -0.22 0.03 -0.12 -0.04 7.32 6.97 1w1a11 LYS 247 H -0.20 0.63 0.39 -0.55 8.42 8.68 1w1a11 LYS 247 HA 0.07 0.17 0.97 -0.75 4.32 4.78 1w1a11 LYS 247 HB2 -0.13 0.01 -0.04 -0.04 1.87 1.67 1w1a11 LYS 247 HB3 0.16 -0.09 0.07 -0.04 1.79 1.88 1w1a11 LYS 247 HG2 0.03 0.06 -0.10 -0.04 1.46 1.40 1w1a11 LYS 247 HG3 -0.08 0.00 -0.46 -0.04 1.46 0.88 1w1a11 LYS 247 HD2 -0.03 -0.01 -0.10 -0.04 1.69 1.50 1w1a11 LYS 247 HD3 0.08 -0.03 -0.08 -0.04 1.68 1.61 1w1a11 LYS 247 HE2 0.02 0.01 -0.07 -0.04 2.99 2.91 1w1a11 LYS 247 HE3 -0.03 0.02 -0.10 -0.04 2.99 2.83 1w1a11 SER 248 H 0.13 0.08 0.21 -0.55 8.46 8.33 1w1a11 SER 248 HA 0.14 0.35 0.84 -0.75 4.49 5.06 1w1a11 SER 248 HB2 0.06 -0.02 0.12 -0.04 3.95 4.07 1w1a11 SER 248 HB3 0.09 0.16 0.11 -0.04 3.93 4.25 1w1a11 ILE 249 H -0.02 0.25 0.11 -0.55 8.25 8.04 1w1a11 ILE 249 HA -0.17 0.13 0.37 -0.75 4.18 3.75 1w1a11 ILE 249 HB -0.39 -0.03 0.04 -0.04 1.89 1.47 1w1a11 ILE 249 HG12 -0.05 0.01 0.00 -0.04 1.49 1.40 1w1a11 ILE 249 HG13 -0.09 0.05 -0.05 -0.04 1.21 1.07 1w1a11 ILE 249 HG23 -0.62 0.02 -0.15 -0.04 0.93 0.15 1w1a11 ILE 249 HD13 -0.04 0.02 -0.14 -0.04 0.88 0.68 1w1a11 ASP 250 H 0.01 0.08 -0.20 -0.55 8.40 7.74 1w1a11 ASP 250 HA 0.19 0.14 0.43 -0.75 4.63 4.63 1w1a11 ASP 250 HB2 0.08 -0.03 0.06 -0.04 2.71 2.78 1w1a11 ASP 250 HB3 0.09 0.07 -0.06 -0.04 2.70 2.76 1w1a11 ASP 251 H 0.08 -0.00 -0.26 -0.55 8.40 7.67 1w1a11 ASP 251 HA 0.15 0.07 0.39 -0.75 4.63 4.48 1w1a11 ASP 251 HB2 0.17 0.12 0.14 -0.04 2.71 3.10 1w1a11 ASP 251 HB3 0.14 0.06 0.02 -0.04 2.70 2.88 1w1a11 LEU 252 H 0.03 0.53 -0.20 -0.55 8.37 8.18 1w1a11 LEU 252 HA -0.04 -0.02 0.29 -0.75 4.35 3.82 1w1a11 LEU 252 HB2 -0.67 -0.00 -0.01 -0.04 1.64 0.92 1w1a11 LEU 252 HB3 -0.32 0.14 0.07 -0.04 1.64 1.49 1w1a11 LEU 252 HG -0.56 -0.13 -0.01 -0.04 1.64 0.90 1w1a11 LEU 252 HD13 -0.89 0.02 -0.22 -0.04 0.93 -0.20 1w1a11 LEU 252 HD23 -0.78 0.03 -0.29 -0.04 0.89 -0.19 1w1a11 MET 253 H -0.02 0.47 -0.25 -0.55 8.47 8.13 1w1a11 MET 253 HA -0.08 0.06 0.38 -0.75 4.52 4.13 1w1a11 MET 253 HB2 0.16 0.05 0.18 -0.04 2.15 2.50 1w1a11 MET 253 HB3 0.12 -0.02 -0.03 -0.04 2.03 2.07 1w1a11 MET 253 HG2 0.15 0.16 0.04 -0.04 2.63 2.94 1w1a11 MET 253 HG3 0.44 -0.07 -0.03 -0.04 2.56 2.85 1w1a11 MET 253 HE3 0.16 0.01 -0.02 -0.04 2.10 2.20 1w1a11 PHE 254 H 0.20 0.59 -0.04 -0.55 8.34 8.54 1w1a11 PHE 254 HA 0.00 0.02 0.42 -0.75 4.62 4.31 1w1a11 PHE 254 HB2 0.02 -0.04 0.10 -0.04 3.15 3.19 1w1a11 PHE 254 HB3 0.01 0.03 0.17 -0.04 3.06 3.23 1w1a11 PHE 254 HD2 0.01 -0.00 -0.04 -0.04 7.28 7.21 1w1a11 PHE 254 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 1w1a11 PHE 254 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 1w1a11 GLU 255 H 0.07 0.64 -0.08 -0.55 8.60 8.68 1w1a11 GLU 255 HA -0.31 0.02 0.42 -0.75 4.29 3.67 1w1a11 GLU 255 HB2 0.01 0.06 0.05 -0.04 2.09 2.16 1w1a11 GLU 255 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.92 1w1a11 GLU 255 HG2 0.15 -0.04 0.01 -0.04 2.34 2.42 1w1a11 GLU 255 HG3 0.21 0.12 0.08 -0.04 2.34 2.72 1w1a11 LYS 256 H -0.12 0.34 -0.35 -0.55 8.42 7.73 1w1a11 LYS 256 HA -0.11 0.08 0.51 -0.75 4.32 4.05 1w1a11 LYS 256 HB2 -0.13 -0.06 0.03 -0.04 1.87 1.68 1w1a11 LYS 256 HB3 -0.16 -0.08 0.04 -0.04 1.79 1.55 1w1a11 LYS 256 HG2 -0.12 0.20 0.20 -0.04 1.46 1.70 1w1a11 LYS 256 HG3 -0.10 -0.01 -0.15 -0.04 1.46 1.15 1w1a11 LYS 256 HD2 -0.37 -0.03 -0.15 -0.04 1.69 1.09 1w1a11 LYS 256 HD3 -0.23 -0.11 -0.07 -0.04 1.68 1.23 1w1a11 LYS 256 HE2 -0.21 -0.02 -0.06 -0.04 2.99 2.66 1w1a11 LYS 256 HE3 -0.43 -0.04 -0.09 -0.04 2.99 2.39 1w1a11 GLU 257 H -0.17 0.22 -0.32 -0.55 8.60 7.79 1w1a11 GLU 257 HA -0.08 -0.04 0.41 -0.75 4.29 3.82 1w1a11 GLU 257 HB2 -0.18 0.17 0.27 -0.04 2.09 2.30 1w1a11 GLU 257 HB3 -0.18 -0.05 0.01 -0.04 1.99 1.72 1w1a11 GLU 257 HG2 -0.00 -0.10 0.02 -0.04 2.34 2.21 1w1a11 GLU 257 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.27 1w1a11 MET 258 H -0.31 0.18 -0.24 -0.55 8.47 7.55 1w1a11 MET 258 HA -0.13 -0.13 0.21 -0.75 4.52 3.71 1w1a11 MET 258 HB2 -0.19 0.17 0.04 -0.04 2.15 2.14 1w1a11 MET 258 HB3 -0.15 -0.17 0.04 -0.04 2.03 1.71 1w1a11 MET 258 HG2 -0.42 -0.13 0.00 -0.04 2.63 2.04 1w1a11 MET 258 HG3 -0.60 0.22 0.12 -0.04 2.56 2.27 1w1a11 MET 258 HE3 -0.15 0.07 0.07 -0.04 2.10 2.05