============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 4 1.000 98.156 69.269 16.051 -99.200 -91.000 TYR 7 0.840 95.377 59.231 22.553 -99.200 -91.000 HIS 10 0.900 88.971 52.219 23.163 -99.200 -91.000 TYR 14 0.840 99.831 63.076 30.321 -99.200 -91.000 PHE 15 1.000 100.050 62.915 24.671 -99.200 -91.000 PHE 19 1.000 97.511 71.909 25.326 -99.200 -91.000 PHE 23 1.000 102.019 67.909 25.412 -99.200 -91.000 TRP 25 1.040 107.488 66.478 22.956 -99.200 -91.000 TRP6 25 1.020 109.556 66.146 21.848 -99.200 -91.000 PHE 31 1.000 119.340 58.179 15.015 -99.200 -91.000 PHE 50 1.000 97.866 72.934 20.347 -99.200 -91.000 PHE 51 1.000 102.673 80.834 20.142 -99.200 -91.000 PHE 56 1.000 117.490 66.354 16.950 -99.200 -91.000 PHE 61 1.000 123.673 61.040 14.482 -99.200 -91.000 TRP 75 1.040 112.216 59.474 10.898 -99.200 -91.000 TRP6 75 1.020 113.646 58.164 12.250 -99.200 -91.000 TYR 83 0.840 106.253 51.755 28.963 -99.200 -91.000 HIS 104 0.900 114.054 49.586 5.943 -99.200 -91.000 TYR 105 0.840 121.072 55.020 11.015 -99.200 -91.000 PHE 109 1.000 112.316 58.321 17.600 -99.200 -91.000 TYR 113 0.840 104.783 61.598 25.060 -99.200 -91.000 TYR 125 0.840 101.876 48.501 26.778 -99.200 -91.000 HIS 126 0.900 97.770 54.846 25.020 -99.200 -91.000 PHE 127 1.000 99.632 48.539 21.603 -99.200 -91.000 HIS 130 0.900 103.338 58.519 16.276 -99.200 -91.000 HIS 137 0.900 113.683 67.643 -0.387 -99.200 -91.000 TYR 141 0.840 116.286 67.494 2.416 -99.200 -91.000 TYR 147 0.840 99.932 64.506 6.472 -99.200 -91.000 HIS 149 0.900 96.522 59.520 9.412 -99.200 -91.000 HIS 153 0.900 96.647 50.580 17.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gw4B1 ASN 65 HA 0.37 -0.05 0.10 -0.75 4.76 4.43 2gw4B1 ASN 65 HB2 0.23 0.05 -0.03 -0.04 2.88 3.08 2gw4B1 ASN 65 HB3 0.33 0.02 0.06 -0.04 2.79 3.16 2gw4B1 ASN 65 HD21 -0.71 0.05 -0.10 -0.04 7.03 6.22 2gw4B1 ASN 65 HD22 0.01 0.05 -0.08 -0.04 7.74 7.68 2gw4B1 ARG 66 H -0.02 0.15 -0.07 -0.55 8.46 7.96 2gw4B1 ARG 66 HA -0.16 0.17 0.12 -0.75 4.34 3.72 2gw4B1 ARG 66 HB2 -0.78 0.02 -0.04 -0.04 1.90 1.06 2gw4B1 ARG 66 HB3 -2.67 -0.04 -0.13 -0.04 1.80 -1.08 2gw4B1 ARG 66 HG2 -0.80 -0.01 -0.12 -0.04 1.67 0.69 2gw4B1 ARG 66 HG3 -0.35 -0.00 -0.05 -0.04 1.67 1.22 2gw4B1 ARG 66 HD2 -0.08 -0.02 -0.15 -0.04 3.22 2.92 2gw4B1 ARG 66 HD3 -0.06 0.08 -0.18 -0.04 3.22 3.02 2gw4B1 VAL 67 H 0.01 0.06 -0.87 -0.55 8.24 6.89 2gw4B1 VAL 67 HA -0.02 -0.04 0.29 -0.75 4.13 3.60 2gw4B1 VAL 67 HB -0.54 0.02 -0.12 -0.04 2.12 1.44 2gw4B1 VAL 67 HG13 -0.53 0.00 -0.21 -0.04 0.97 0.19 2gw4B1 VAL 67 HG23 0.17 -0.01 -0.23 -0.04 0.95 0.84 2gw4B1 PHE 68 H 0.05 0.51 -0.26 -0.55 8.34 8.09 2gw4B1 PHE 68 HA 0.01 0.10 0.62 -0.75 4.62 4.60 2gw4B1 PHE 68 HB2 -0.03 0.13 0.15 -0.04 3.15 3.36 2gw4B1 PHE 68 HB3 -0.02 -0.03 0.09 -0.04 3.06 3.06 2gw4B1 PHE 68 HD2 -0.03 0.08 -0.00 -0.04 7.28 7.29 2gw4B1 PHE 68 HE2 -0.04 -0.01 -0.04 -0.04 7.38 7.24 2gw4B1 PHE 68 HZ 0.27 -0.01 -0.03 -0.04 7.32 7.51 2gw4B1 ALA 69 H 0.07 0.56 -0.18 -0.55 8.40 8.30 2gw4B1 ALA 69 HA 0.04 0.14 0.53 -0.75 4.34 4.29 2gw4B1 ALA 69 HB3 0.04 0.00 -0.21 -0.04 1.41 1.20 2gw4B1 LYS 70 H 0.03 0.62 0.30 -0.55 8.42 8.81 2gw4B1 LYS 70 HA 0.08 0.09 0.67 -0.75 4.32 4.41 2gw4B1 LYS 70 HB2 0.08 0.02 0.18 -0.04 1.87 2.11 2gw4B1 LYS 70 HB3 0.03 -0.06 0.34 -0.04 1.79 2.06 2gw4B1 LYS 70 HG2 0.04 0.01 -0.22 -0.04 1.46 1.24 2gw4B1 LYS 70 HG3 0.06 0.02 0.01 -0.04 1.46 1.51 2gw4B1 LYS 70 HD2 0.08 0.00 0.02 -0.04 1.69 1.75 2gw4B1 LYS 70 HD3 0.06 -0.03 0.02 -0.04 1.68 1.69 2gw4B1 LYS 70 HE2 0.05 -0.01 -0.05 -0.04 2.99 2.93 2gw4B1 LYS 70 HE3 0.05 0.02 -0.02 -0.04 2.99 3.00 2gw4B1 TYR 71 H 0.19 0.23 0.26 -0.55 8.29 8.42 2gw4B1 TYR 71 HA -0.03 0.15 0.92 -0.75 4.56 4.85 2gw4B1 TYR 71 HB2 -0.02 -0.04 0.16 -0.04 3.06 3.13 2gw4B1 TYR 71 HB3 -0.07 0.19 -0.05 -0.04 2.98 3.01 2gw4B1 TYR 71 HD2 -0.08 0.19 -0.14 -0.04 7.15 7.07 2gw4B1 TYR 71 HE2 -0.16 0.04 -0.10 -0.04 6.85 6.60 2gw4B1 PRO 72 HA 0.05 0.07 0.54 -0.51 4.44 4.59 2gw4B1 PRO 72 HB2 0.11 -0.10 0.06 -0.04 2.28 2.31 2gw4B1 PRO 72 HB3 0.08 0.08 0.12 -0.04 2.02 2.26 2gw4B1 PRO 72 HG2 -0.47 -0.07 -0.02 -0.04 2.03 1.43 2gw4B1 PRO 72 HG3 -0.14 0.02 0.01 -0.04 2.03 1.89 2gw4B1 PRO 72 HD2 -0.21 0.05 0.18 -0.04 3.68 3.67 2gw4B1 PRO 72 HD3 -0.11 0.44 0.23 -0.04 3.65 4.18 2gw4B1 ASP 73 H 0.08 0.11 0.16 -0.55 8.40 8.21 2gw4B1 ASP 73 HA 0.03 0.15 0.33 -0.75 4.63 4.38 2gw4B1 ASP 73 HB2 0.09 -0.04 0.09 -0.04 2.71 2.81 2gw4B1 ASP 73 HB3 0.05 0.03 0.04 -0.04 2.70 2.78 2gw4B1 HIS 74 H 0.19 0.01 -0.30 -0.55 8.41 7.76 2gw4B1 HIS 74 HA 0.01 0.16 0.50 -0.75 4.63 4.54 2gw4B1 HIS 74 HB2 0.02 0.03 0.12 -0.04 3.26 3.38 2gw4B1 HIS 74 HB3 0.02 -0.04 0.04 -0.04 3.20 3.17 2gw4B1 HIS 74 HD2 0.04 0.03 -0.10 -0.04 6.97 6.89 2gw4B1 HIS 74 HE1 0.04 -0.01 0.01 -0.04 7.75 7.75 2gw4B1 ILE 75 H -0.21 0.44 -0.48 -0.55 8.25 7.45 2gw4B1 ILE 75 HA -0.13 0.20 0.95 -0.75 4.18 4.44 2gw4B1 ILE 75 HB -0.11 0.01 0.02 -0.04 1.89 1.77 2gw4B1 ILE 75 HG12 -0.20 0.08 -0.16 -0.04 1.49 1.17 2gw4B1 ILE 75 HG13 -0.87 -0.17 -0.35 -0.04 1.21 -0.22 2gw4B1 ILE 75 HG23 -0.44 0.04 -0.13 -0.04 0.93 0.36 2gw4B1 ILE 75 HD13 -0.18 -0.01 -0.20 -0.04 0.88 0.44 2gw4B1 PRO 76 HA -0.11 0.01 0.35 -0.51 4.44 4.17 2gw4B1 PRO 76 HB2 -0.11 -0.04 -0.22 -0.04 2.28 1.86 2gw4B1 PRO 76 HB3 -0.09 0.09 -0.16 -0.04 2.02 1.82 2gw4B1 PRO 76 HG2 -0.05 0.13 -0.11 -0.04 2.03 1.96 2gw4B1 PRO 76 HG3 -0.05 0.04 -0.07 -0.04 2.03 1.91 2gw4B1 PRO 76 HD2 -0.09 -0.05 0.20 -0.04 3.68 3.69 2gw4B1 PRO 76 HD3 -0.05 0.27 0.07 -0.04 3.65 3.89 2gw4B1 ASP 77 H -0.21 0.16 0.10 -0.55 8.40 7.90 2gw4B1 ASP 77 HA -1.01 0.13 0.68 -0.75 4.63 3.68 2gw4B1 ASP 77 HB2 -0.28 0.18 0.10 -0.04 2.71 2.67 2gw4B1 ASP 77 HB3 -0.22 -0.02 0.21 -0.04 2.70 2.63 2gw4B1 TYR 78 H -0.49 0.32 0.02 -0.55 8.29 7.59 2gw4B1 TYR 78 HA -0.42 0.13 0.25 -0.75 4.56 3.77 2gw4B1 TYR 78 HB2 -0.54 0.11 0.05 -0.04 3.06 2.63 2gw4B1 TYR 78 HB3 -1.48 -0.04 -0.00 -0.04 2.98 1.41 2gw4B1 TYR 78 HD2 -0.73 0.03 -0.21 -0.04 7.15 6.20 2gw4B1 TYR 78 HE2 -0.10 0.00 -0.16 -0.04 6.85 6.54 2gw4B1 PHE 79 H -0.65 0.09 -0.35 -0.55 8.34 6.88 2gw4B1 PHE 79 HA -0.52 0.14 0.43 -0.75 4.62 3.92 2gw4B1 PHE 79 HB2 -0.21 0.12 -0.16 -0.04 3.15 2.85 2gw4B1 PHE 79 HB3 -0.29 -0.04 -0.26 -0.04 3.06 2.43 2gw4B1 PHE 79 HD2 -0.76 0.06 -0.16 -0.04 7.28 6.39 2gw4B1 PHE 79 HE2 -0.31 0.04 -0.13 -0.04 7.38 6.94 2gw4B1 PHE 79 HZ -1.13 0.04 -0.15 -0.04 7.32 6.03 2gw4B1 LYS 80 H -0.08 0.14 -0.09 -0.55 8.42 7.83 2gw4B1 LYS 80 HA 0.14 0.11 0.45 -0.75 4.32 4.26 2gw4B1 LYS 80 HB2 -0.06 0.02 0.09 -0.04 1.87 1.88 2gw4B1 LYS 80 HB3 0.00 0.02 0.09 -0.04 1.79 1.86 2gw4B1 LYS 80 HG2 -0.02 0.01 0.03 -0.04 1.46 1.43 2gw4B1 LYS 80 HG3 -0.01 -0.03 0.08 -0.04 1.46 1.46 2gw4B1 LYS 80 HD2 -0.00 -0.01 0.08 -0.04 1.69 1.71 2gw4B1 LYS 80 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.65 2gw4B1 LYS 80 HE2 0.01 -0.07 0.07 -0.04 2.99 2.96 2gw4B1 LYS 80 HE3 -0.07 0.05 0.09 -0.04 2.99 3.03 2gw4B1 GLN 81 H -0.16 0.21 -0.55 -0.55 8.47 7.42 2gw4B1 GLN 81 HA -0.05 0.11 0.54 -0.75 4.36 4.21 2gw4B1 GLN 81 HB2 -0.29 0.12 -0.03 -0.04 2.15 1.90 2gw4B1 GLN 81 HB3 -0.17 -0.05 0.01 -0.04 2.02 1.78 2gw4B1 GLN 81 HG2 -0.10 -0.02 0.00 -0.04 2.40 2.24 2gw4B1 GLN 81 HG3 -0.16 0.20 0.03 -0.04 2.39 2.42 2gw4B1 GLN 81 HE21 -0.13 0.33 -0.06 -0.04 6.97 7.07 2gw4B1 GLN 81 HE22 -0.20 -0.03 -0.56 -0.04 7.69 6.86 2gw4B1 SER 82 H -0.14 0.24 -0.48 -0.55 8.46 7.53 2gw4B1 SER 82 HA -0.27 0.08 0.48 -0.75 4.49 4.02 2gw4B1 SER 82 HB2 -0.34 0.14 0.09 -0.04 3.95 3.80 2gw4B1 SER 82 HB3 -0.32 -0.05 0.05 -0.04 3.93 3.57 2gw4B1 PHE 83 H 0.11 0.42 -0.61 -0.55 8.34 7.70 2gw4B1 PHE 83 HA 0.08 -0.11 0.79 -0.75 4.62 4.62 2gw4B1 PHE 83 HB2 0.07 0.10 -0.10 -0.04 3.15 3.18 2gw4B1 PHE 83 HB3 0.08 -0.00 0.02 -0.04 3.06 3.11 2gw4B1 PHE 83 HD2 0.15 0.06 -0.22 -0.04 7.28 7.23 2gw4B1 PHE 83 HE2 0.33 0.03 -0.24 -0.04 7.38 7.46 2gw4B1 PHE 83 HZ 0.41 -0.06 -0.15 -0.04 7.32 7.48 2gw4B1 PRO 84 HA 0.36 0.06 0.34 -0.51 4.44 4.68 2gw4B1 PRO 84 HB2 0.09 0.05 0.06 -0.04 2.28 2.44 2gw4B1 PRO 84 HB3 0.10 0.03 0.11 -0.04 2.02 2.22 2gw4B1 PRO 84 HG2 0.04 0.02 0.03 -0.04 2.03 2.08 2gw4B1 PRO 84 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 2gw4B1 PRO 84 HD2 0.04 0.13 0.30 -0.04 3.68 4.11 2gw4B1 PRO 84 HD3 0.07 0.10 0.27 -0.04 3.65 4.05 2gw4B1 LYS 85 H -0.00 0.14 -0.09 -0.55 8.42 7.92 2gw4B1 LYS 85 HA 0.01 0.06 0.45 -0.75 4.32 4.09 2gw4B1 LYS 85 HB2 -0.07 -0.03 -0.16 -0.04 1.87 1.57 2gw4B1 LYS 85 HB3 -0.04 0.04 -0.09 -0.04 1.79 1.66 2gw4B1 LYS 85 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.42 2gw4B1 LYS 85 HG3 -0.01 -0.05 0.00 -0.04 1.46 1.36 2gw4B1 LYS 85 HD2 -0.03 0.02 0.07 -0.04 1.69 1.71 2gw4B1 LYS 85 HD3 -0.02 0.05 0.03 -0.04 1.68 1.70 2gw4B1 LYS 85 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 2gw4B1 LYS 85 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.94 2gw4B1 GLY 86 H -0.39 0.28 0.08 -0.55 8.43 7.86 2gw4B1 GLY 86 HA2 -0.92 -0.03 0.34 -0.51 4.01 2.89 2gw4B1 GLY 86 HA3 -0.09 0.25 0.81 -0.51 4.01 4.47 2gw4B1 PHE 87 H -0.11 0.42 0.38 -0.55 8.34 8.49 2gw4B1 PHE 87 HA -0.02 0.14 0.79 -0.75 4.62 4.78 2gw4B1 PHE 87 HB2 0.16 0.05 -0.09 -0.04 3.15 3.23 2gw4B1 PHE 87 HB3 -0.09 -0.01 -0.12 -0.04 3.06 2.80 2gw4B1 PHE 87 HD2 0.18 0.07 -0.16 -0.04 7.28 7.33 2gw4B1 PHE 87 HE2 0.53 -0.01 -0.16 -0.04 7.38 7.71 2gw4B1 PHE 87 HZ 0.22 -0.20 -0.14 -0.04 7.32 7.16 2gw4B1 SER 88 H 0.28 0.59 0.40 -0.55 8.46 9.19 2gw4B1 SER 88 HA -0.24 0.18 1.12 -0.75 4.49 4.81 2gw4B1 SER 88 HB2 -0.12 0.06 0.23 -0.04 3.95 4.08 2gw4B1 SER 88 HB3 -0.07 -0.04 0.06 -0.04 3.93 3.84 2gw4B1 TRP 89 H -0.34 0.54 0.47 -0.55 7.97 8.09 2gw4B1 TRP 89 HA 0.03 0.29 0.97 -0.75 4.62 5.15 2gw4B1 TRP 89 HB2 -0.21 0.07 0.10 -0.04 3.23 3.15 2gw4B1 TRP 89 HB3 0.31 -0.04 -0.04 -0.04 3.23 3.42 2gw4B1 TRP 89 HD1 0.22 -0.04 -0.16 -0.04 7.22 7.19 2gw4B1 TRP 89 HE1 0.05 0.06 -0.11 -0.04 10.20 10.15 2gw4B1 TRP 89 HE3 -0.11 0.05 -0.68 -0.04 7.59 6.80 2gw4B1 TRP 89 HZ2 0.03 0.04 -0.17 -0.04 7.44 7.30 2gw4B1 TRP 89 HZ3 -0.09 0.03 -0.32 -0.04 7.13 6.71 2gw4B1 TRP 89 HH2 0.02 -0.01 -0.21 -0.04 7.19 6.96 2gw4B1 GLU 90 H 0.18 0.56 0.46 -0.55 8.60 9.25 2gw4B1 GLU 90 HA 0.11 0.22 1.09 -0.75 4.29 4.95 2gw4B1 GLU 90 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 2gw4B1 GLU 90 HB3 0.01 0.02 0.11 -0.04 1.99 2.09 2gw4B1 GLU 90 HG2 -0.03 0.05 -0.11 -0.04 2.34 2.22 2gw4B1 GLU 90 HG3 0.03 -0.03 -0.19 -0.04 2.34 2.11 2gw4B1 ARG 91 H 0.13 0.59 0.44 -0.55 8.46 9.06 2gw4B1 ARG 91 HA -0.08 0.37 1.20 -0.75 4.34 5.07 2gw4B1 ARG 91 HB2 -0.17 -0.02 -0.17 -0.04 1.90 1.49 2gw4B1 ARG 91 HB3 0.14 -0.04 0.03 -0.04 1.80 1.89 2gw4B1 ARG 91 HG2 -0.43 -0.01 -0.43 -0.04 1.67 0.77 2gw4B1 ARG 91 HG3 -0.38 0.01 -0.12 -0.04 1.67 1.14 2gw4B1 ARG 91 HD2 -0.45 -0.03 -0.18 -0.04 3.22 2.53 2gw4B1 ARG 91 HD3 -1.25 -0.03 -0.17 -0.04 3.22 1.73 2gw4B1 SER 92 H -0.13 0.55 0.44 -0.55 8.46 8.77 2gw4B1 SER 92 HA -0.11 0.30 1.15 -0.75 4.49 5.08 2gw4B1 SER 92 HB2 -0.06 0.02 0.09 -0.04 3.95 3.96 2gw4B1 SER 92 HB3 -0.06 -0.01 0.09 -0.04 3.93 3.90 2gw4B1 LEU 93 H -0.11 0.75 0.34 -0.55 8.37 8.80 2gw4B1 LEU 93 HA -0.21 0.24 0.90 -0.75 4.35 4.53 2gw4B1 LEU 93 HB2 0.09 -0.09 0.15 -0.04 1.64 1.75 2gw4B1 LEU 93 HB3 -0.12 -0.02 -0.07 -0.04 1.64 1.39 2gw4B1 LEU 93 HG -1.13 0.05 -0.20 -0.04 1.64 0.32 2gw4B1 LEU 93 HD13 -0.24 -0.04 -0.42 -0.04 0.93 0.18 2gw4B1 LEU 93 HD23 0.23 -0.01 -0.16 -0.04 0.89 0.92 2gw4B1 MET 94 H -0.09 0.65 0.23 -0.55 8.47 8.71 2gw4B1 MET 94 HA 0.01 0.24 1.08 -0.75 4.52 5.10 2gw4B1 MET 94 HB2 -0.03 -0.09 0.24 -0.04 2.15 2.23 2gw4B1 MET 94 HB3 -0.01 0.07 0.05 -0.04 2.03 2.10 2gw4B1 MET 94 HG2 -0.02 0.03 -0.09 -0.04 2.63 2.51 2gw4B1 MET 94 HG3 -0.04 0.01 -0.12 -0.04 2.56 2.37 2gw4B1 MET 94 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.02 2gw4B1 PHE 95 H 0.28 0.78 0.25 -0.55 8.34 9.10 2gw4B1 PHE 95 HA -0.06 0.20 0.84 -0.75 4.62 4.85 2gw4B1 PHE 95 HB2 0.07 -0.02 0.14 -0.04 3.15 3.31 2gw4B1 PHE 95 HB3 -0.07 -0.09 0.09 -0.04 3.06 2.95 2gw4B1 PHE 95 HD2 -0.23 0.13 -0.21 -0.04 7.28 6.93 2gw4B1 PHE 95 HE2 0.32 0.01 -0.17 -0.04 7.38 7.50 2gw4B1 PHE 95 HZ 0.59 0.02 -0.16 -0.04 7.32 7.73 2gw4B1 GLU 96 H -0.04 0.58 0.32 -0.55 8.60 8.92 2gw4B1 GLU 96 HA 0.06 0.11 0.36 -0.75 4.29 4.07 2gw4B1 GLU 96 HB2 0.08 0.02 0.16 -0.04 2.09 2.32 2gw4B1 GLU 96 HB3 0.03 0.01 0.18 -0.04 1.99 2.17 2gw4B1 GLU 96 HG2 0.05 0.04 0.19 -0.04 2.34 2.58 2gw4B1 GLU 96 HG3 0.27 0.03 -0.10 -0.04 2.34 2.50 2gw4B1 ASP 97 H 0.32 0.00 -0.31 -0.55 8.40 7.86 2gw4B1 ASP 97 HA 0.13 0.28 0.97 -0.75 4.63 5.26 2gw4B1 ASP 97 HB2 0.13 0.04 0.23 -0.04 2.71 3.08 2gw4B1 ASP 97 HB3 0.25 0.00 0.06 -0.04 2.70 2.97 2gw4B1 GLY 98 H 0.11 0.47 -0.25 -0.55 8.43 8.20 2gw4B1 GLY 98 HA2 0.02 0.01 0.30 -0.51 4.01 3.83 2gw4B1 GLY 98 HA3 0.02 0.20 0.78 -0.51 4.01 4.50 2gw4B1 GLY 99 H 0.03 -0.11 -0.25 -0.55 8.43 7.55 2gw4B1 GLY 99 HA2 -0.67 0.22 0.29 -0.51 4.01 3.35 2gw4B1 GLY 99 HA3 -1.04 -0.12 0.23 -0.51 4.01 2.57 2gw4B1 VAL 100 H -0.39 0.55 0.37 -0.55 8.24 8.23 2gw4B1 VAL 100 HA 0.05 0.28 1.11 -0.75 4.13 4.83 2gw4B1 VAL 100 HB -0.07 -0.06 0.13 -0.04 2.12 2.08 2gw4B1 VAL 100 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 2gw4B1 VAL 100 HG23 -0.03 0.06 -0.13 -0.04 0.95 0.80 2gw4B1 CYS 101 H 0.07 0.64 0.43 -0.55 8.50 9.10 2gw4B1 CYS 101 HA -0.07 0.34 1.30 -0.75 4.58 5.40 2gw4B1 CYS 101 HB2 0.13 -0.08 0.06 -0.04 2.97 3.04 2gw4B1 CYS 101 HB3 -0.54 0.05 0.00 -0.04 2.97 2.43 2gw4B1 ILE 102 H -0.30 0.68 0.44 -0.55 8.25 8.52 2gw4B1 ILE 102 HA -0.14 0.35 1.14 -0.75 4.18 4.78 2gw4B1 ILE 102 HB -0.11 -0.06 0.15 -0.04 1.89 1.84 2gw4B1 ILE 102 HG12 -0.07 0.06 0.08 -0.04 1.49 1.51 2gw4B1 ILE 102 HG13 -0.08 -0.06 -0.31 -0.04 1.21 0.72 2gw4B1 ILE 102 HG23 -0.07 -0.00 -0.12 -0.04 0.93 0.70 2gw4B1 ILE 102 HD13 -0.05 -0.01 -0.04 -0.04 0.88 0.74 2gw4B1 ALA 103 H -0.06 0.61 0.40 -0.55 8.40 8.81 2gw4B1 ALA 103 HA -0.08 0.37 1.17 -0.75 4.34 5.05 2gw4B1 ALA 103 HB3 0.22 -0.02 0.01 -0.04 1.41 1.58 2gw4B1 THR 104 H -0.15 0.57 0.46 -0.55 8.28 8.61 2gw4B1 THR 104 HA -0.43 0.28 1.05 -0.75 4.39 4.53 2gw4B1 THR 104 HB -0.23 0.05 0.16 -0.04 4.32 4.26 2gw4B1 THR 104 HG23 -0.09 -0.03 -0.12 -0.04 1.22 0.95 2gw4B1 ASN 105 H -0.95 0.55 0.37 -0.55 8.53 7.95 2gw4B1 ASN 105 HA -0.47 0.34 0.79 -0.75 4.76 4.67 2gw4B1 ASN 105 HB2 -1.11 0.03 -0.24 -0.04 2.88 1.52 2gw4B1 ASN 105 HB3 -2.13 -0.06 0.02 -0.04 2.79 0.58 2gw4B1 ASN 105 HD21 0.08 0.00 -0.14 -0.04 7.03 6.93 2gw4B1 ASN 105 HD22 0.34 0.02 -0.13 -0.04 7.74 7.92 2gw4B1 ASP 106 H -0.23 0.44 0.28 -0.55 8.40 8.34 2gw4B1 ASP 106 HA -0.21 0.14 1.04 -0.75 4.63 4.85 2gw4B1 ASP 106 HB2 -0.12 -0.01 0.09 -0.04 2.71 2.62 2gw4B1 ASP 106 HB3 -0.09 -0.06 0.24 -0.04 2.70 2.75 2gw4B1 ILE 107 H -0.27 0.66 0.40 -0.55 8.25 8.48 2gw4B1 ILE 107 HA 0.03 0.36 1.15 -0.75 4.18 4.97 2gw4B1 ILE 107 HB -0.57 0.02 0.20 -0.04 1.89 1.50 2gw4B1 ILE 107 HG12 -0.03 0.03 -0.11 -0.04 1.49 1.34 2gw4B1 ILE 107 HG13 -0.28 -0.10 -0.27 -0.04 1.21 0.52 2gw4B1 ILE 107 HG23 0.26 -0.01 -0.12 -0.04 0.93 1.01 2gw4B1 ILE 107 HD13 -0.13 -0.01 -0.10 -0.04 0.88 0.60 2gw4B1 THR 108 H 0.23 0.52 0.41 -0.55 8.28 8.89 2gw4B1 THR 108 HA 0.22 0.25 0.92 -0.75 4.39 5.04 2gw4B1 THR 108 HB 0.12 0.01 0.10 -0.04 4.32 4.52 2gw4B1 THR 108 HG23 0.04 0.02 -0.16 -0.04 1.22 1.08 2gw4B1 LEU 109 H 0.26 0.33 0.18 -0.55 8.37 8.58 2gw4B1 LEU 109 HA 0.20 0.26 1.03 -0.75 4.35 5.09 2gw4B1 LEU 109 HB2 0.26 -0.02 -0.18 -0.04 1.64 1.67 2gw4B1 LEU 109 HB3 0.35 0.08 0.08 -0.04 1.64 2.11 2gw4B1 LEU 109 HG -0.02 -0.03 -0.38 -0.04 1.64 1.18 2gw4B1 LEU 109 HD13 -0.57 0.06 -0.29 -0.04 0.93 0.09 2gw4B1 LEU 109 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.67 2gw4B1 LYS 110 H 0.17 0.67 0.15 -0.55 8.42 8.85 2gw4B1 LYS 110 HA 0.07 0.12 0.80 -0.75 4.32 4.55 2gw4B1 LYS 110 HB2 0.05 0.03 -0.12 -0.04 1.87 1.79 2gw4B1 LYS 110 HB3 0.51 -0.00 0.11 -0.04 1.79 2.36 2gw4B1 LYS 110 HG2 0.09 -0.04 -0.15 -0.04 1.46 1.33 2gw4B1 LYS 110 HG3 0.02 0.02 0.05 -0.04 1.46 1.51 2gw4B1 LYS 110 HD2 -0.19 0.02 -0.03 -0.04 1.69 1.45 2gw4B1 LYS 110 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.59 2gw4B1 LYS 110 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2gw4B1 LYS 110 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.93 2gw4B1 GLY 111 H 0.02 0.17 0.09 -0.55 8.43 8.17 2gw4B1 GLY 111 HA2 -0.00 0.05 0.35 -0.51 4.01 3.90 2gw4B1 GLY 111 HA3 0.01 0.03 0.52 -0.51 4.01 4.06 2gw4B1 ASP 112 H -0.04 0.14 0.20 -0.55 8.40 8.16 2gw4B1 ASP 112 HA -0.18 0.22 0.82 -0.75 4.63 4.74 2gw4B1 ASP 112 HB2 -0.05 -0.01 0.11 -0.04 2.71 2.71 2gw4B1 ASP 112 HB3 -0.08 0.01 0.20 -0.04 2.70 2.79 2gw4B1 THR 113 H -0.10 0.50 -0.18 -0.55 8.28 7.96 2gw4B1 THR 113 HA -0.17 0.18 1.05 -0.75 4.39 4.70 2gw4B1 THR 113 HB -0.08 0.06 0.12 -0.04 4.32 4.37 2gw4B1 THR 113 HG23 -0.55 0.01 -0.15 -0.04 1.22 0.48 2gw4B1 PHE 114 H 0.01 0.16 0.15 -0.55 8.34 8.10 2gw4B1 PHE 114 HA 0.09 0.27 0.86 -0.75 4.62 5.09 2gw4B1 PHE 114 HB2 0.10 -0.04 0.10 -0.04 3.15 3.27 2gw4B1 PHE 114 HB3 0.13 0.04 -0.03 -0.04 3.06 3.16 2gw4B1 PHE 114 HD2 0.16 0.06 -0.07 -0.04 7.28 7.39 2gw4B1 PHE 114 HE2 -0.99 0.01 -0.13 -0.04 7.38 6.23 2gw4B1 PHE 114 HZ -0.50 0.01 -0.12 -0.04 7.32 6.67 2gw4B1 PHE 115 H 0.41 0.65 0.31 -0.55 8.34 9.17 2gw4B1 PHE 115 HA 0.10 0.13 0.87 -0.75 4.62 4.97 2gw4B1 PHE 115 HB2 0.08 -0.04 0.04 -0.04 3.15 3.19 2gw4B1 PHE 115 HB3 0.05 0.01 -0.04 -0.04 3.06 3.04 2gw4B1 PHE 115 HD2 0.05 0.02 -0.10 -0.04 7.28 7.20 2gw4B1 PHE 115 HE2 0.02 0.01 -0.02 -0.04 7.38 7.34 2gw4B1 PHE 115 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.23 2gw4B1 ASN 116 H 0.14 0.21 0.15 -0.55 8.53 8.49 2gw4B1 ASN 116 HA 0.05 0.31 1.04 -0.75 4.76 5.41 2gw4B1 ASN 116 HB2 0.06 -0.01 0.10 -0.04 2.88 2.99 2gw4B1 ASN 116 HB3 0.03 -0.01 -0.09 -0.04 2.79 2.68 2gw4B1 ASN 116 HD21 0.15 0.03 -0.29 -0.04 7.03 6.87 2gw4B1 ASN 116 HD22 0.09 -0.02 -0.21 -0.04 7.74 7.55 2gw4B1 LYS 117 H -0.04 0.52 0.23 -0.55 8.42 8.57 2gw4B1 LYS 117 HA 0.00 0.15 0.87 -0.75 4.32 4.59 2gw4B1 LYS 117 HB2 -0.00 0.02 0.07 -0.04 1.87 1.91 2gw4B1 LYS 117 HB3 -0.06 -0.05 0.29 -0.04 1.79 1.93 2gw4B1 LYS 117 HG2 -0.05 0.02 -0.20 -0.04 1.46 1.19 2gw4B1 LYS 117 HG3 -0.01 0.02 0.02 -0.04 1.46 1.44 2gw4B1 LYS 117 HD2 -0.03 0.01 -0.00 -0.04 1.69 1.63 2gw4B1 LYS 117 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.57 2gw4B1 LYS 117 HE2 -0.04 -0.00 -0.08 -0.04 2.99 2.83 2gw4B1 LYS 117 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 2gw4B1 VAL 118 H -0.01 0.23 0.10 -0.55 8.24 8.00 2gw4B1 VAL 118 HA -0.17 0.36 1.14 -0.75 4.13 4.72 2gw4B1 VAL 118 HB 0.02 -0.02 0.05 -0.04 2.12 2.13 2gw4B1 VAL 118 HG13 0.05 0.02 -0.12 -0.04 0.97 0.87 2gw4B1 VAL 118 HG23 -0.03 -0.01 -0.18 -0.04 0.95 0.70 2gw4B1 ARG 119 H -0.10 0.56 0.40 -0.55 8.46 8.76 2gw4B1 ARG 119 HA 0.04 0.16 0.89 -0.75 4.34 4.66 2gw4B1 ARG 119 HB2 -0.03 0.03 -0.06 -0.04 1.90 1.80 2gw4B1 ARG 119 HB3 -0.06 -0.05 0.11 -0.04 1.80 1.76 2gw4B1 ARG 119 HG2 -0.02 -0.02 -0.06 -0.04 1.67 1.54 2gw4B1 ARG 119 HG3 -0.01 0.00 -0.23 -0.04 1.67 1.39 2gw4B1 ARG 119 HD2 0.04 -0.01 0.16 -0.04 3.22 3.36 2gw4B1 ARG 119 HD3 0.01 0.00 0.03 -0.04 3.22 3.21 2gw4B1 PHE 120 H 0.16 0.25 0.16 -0.55 8.34 8.36 2gw4B1 PHE 120 HA 0.04 0.28 1.09 -0.75 4.62 5.28 2gw4B1 PHE 120 HB2 0.06 -0.01 -0.14 -0.04 3.15 3.02 2gw4B1 PHE 120 HB3 0.05 -0.01 0.09 -0.04 3.06 3.15 2gw4B1 PHE 120 HD2 0.10 -0.02 -0.24 -0.04 7.28 7.09 2gw4B1 PHE 120 HE2 0.16 -0.03 -0.17 -0.04 7.38 7.30 2gw4B1 PHE 120 HZ 0.27 -0.03 -0.14 -0.04 7.32 7.37 2gw4B1 ASP 121 H -0.35 0.69 0.37 -0.55 8.40 8.57 2gw4B1 ASP 121 HA 0.10 0.17 1.01 -0.75 4.63 5.16 2gw4B1 ASP 121 HB2 -0.07 -0.01 0.14 -0.04 2.71 2.73 2gw4B1 ASP 121 HB3 -0.01 0.02 0.02 -0.04 2.70 2.69 2gw4B1 GLY 122 H 0.15 0.27 0.22 -0.55 8.43 8.52 2gw4B1 GLY 122 HA2 0.08 0.33 1.14 -0.51 4.01 5.05 2gw4B1 GLY 122 HA3 0.37 -0.02 0.31 -0.51 4.01 4.15 2gw4B1 VAL 123 H -0.06 0.70 0.41 -0.55 8.24 8.74 2gw4B1 VAL 123 HA 0.07 0.16 0.88 -0.75 4.13 4.49 2gw4B1 VAL 123 HB -0.01 -0.06 0.15 -0.04 2.12 2.17 2gw4B1 VAL 123 HG13 0.02 -0.00 -0.20 -0.04 0.97 0.74 2gw4B1 VAL 123 HG23 -0.05 0.04 -0.06 -0.04 0.95 0.85 2gw4B1 ASN 124 H 0.00 0.16 0.16 -0.55 8.53 8.30 2gw4B1 ASN 124 HA -0.01 0.04 0.28 -0.75 4.76 4.32 2gw4B1 ASN 124 HB2 -0.13 0.20 -0.10 -0.04 2.88 2.81 2gw4B1 ASN 124 HB3 -0.06 0.03 0.13 -0.04 2.79 2.86 2gw4B1 ASN 124 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.93 2gw4B1 ASN 124 HD22 -0.04 0.10 -0.01 -0.04 7.74 7.75 2gw4B1 PHE 125 H 0.11 0.04 -0.35 -0.55 8.34 7.58 2gw4B1 PHE 125 HA 0.01 0.09 0.55 -0.75 4.62 4.52 2gw4B1 PHE 125 HB2 -0.02 0.00 -0.03 -0.04 3.15 3.06 2gw4B1 PHE 125 HB3 -0.05 -0.00 -0.10 -0.04 3.06 2.86 2gw4B1 PHE 125 HD2 -0.04 0.00 -0.11 -0.04 7.28 7.10 2gw4B1 PHE 125 HE2 -0.43 -0.02 -0.10 -0.04 7.38 6.79 2gw4B1 PHE 125 HZ -0.40 0.02 -0.17 -0.04 7.32 6.73 2gw4B1 PRO 126 HA 0.05 0.15 0.44 -0.51 4.44 4.57 2gw4B1 PRO 126 HB2 0.03 -0.16 0.10 -0.04 2.28 2.21 2gw4B1 PRO 126 HB3 0.03 0.07 0.10 -0.04 2.02 2.18 2gw4B1 PRO 126 HG2 0.07 0.01 0.15 -0.04 2.03 2.23 2gw4B1 PRO 126 HG3 0.05 0.18 0.14 -0.04 2.03 2.37 2gw4B1 PRO 126 HD2 0.18 -0.10 0.21 -0.04 3.68 3.93 2gw4B1 PRO 126 HD3 0.10 0.31 0.27 -0.04 3.65 4.29 2gw4B1 PRO 127 HA 0.01 0.10 0.38 -0.51 4.44 4.42 2gw4B1 PRO 127 HB2 -0.00 0.05 -0.00 -0.04 2.28 2.29 2gw4B1 PRO 127 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 2gw4B1 PRO 127 HG2 0.01 -0.01 0.07 -0.04 2.03 2.05 2gw4B1 PRO 127 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 2gw4B1 PRO 127 HD2 0.02 0.06 0.22 -0.04 3.68 3.95 2gw4B1 PRO 127 HD3 0.03 0.19 0.20 -0.04 3.65 4.03 2gw4B1 ASN 128 H -0.00 0.05 -0.34 -0.55 8.53 7.70 2gw4B1 ASN 128 HA -0.03 0.26 0.76 -0.75 4.76 4.99 2gw4B1 ASN 128 HB2 -0.01 -0.03 -0.01 -0.04 2.88 2.78 2gw4B1 ASN 128 HB3 -0.02 0.03 0.11 -0.04 2.79 2.86 2gw4B1 ASN 128 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.95 2gw4B1 ASN 128 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.65 2gw4B1 GLY 129 H -0.02 0.42 -0.41 -0.55 8.43 7.87 2gw4B1 GLY 129 HA2 -0.08 0.14 0.43 -0.51 4.01 3.99 2gw4B1 GLY 129 HA3 -0.06 -0.01 0.30 -0.51 4.01 3.74 2gw4B1 PRO 130 HA -0.19 0.15 0.31 -0.51 4.44 4.20 2gw4B1 PRO 130 HB2 -0.38 0.01 -0.12 -0.04 2.28 1.75 2gw4B1 PRO 130 HB3 -0.28 0.12 0.02 -0.04 2.02 1.84 2gw4B1 PRO 130 HG2 -1.03 -0.04 0.02 -0.04 2.03 0.94 2gw4B1 PRO 130 HG3 -0.90 0.08 0.02 -0.04 2.03 1.18 2gw4B1 PRO 130 HD2 -0.28 0.06 0.21 -0.04 3.68 3.63 2gw4B1 PRO 130 HD3 -0.24 0.21 0.15 -0.04 3.65 3.74 2gw4B1 VAL 131 H -0.29 0.09 -0.31 -0.55 8.24 7.18 2gw4B1 VAL 131 HA -0.32 0.11 0.49 -0.75 4.13 3.66 2gw4B1 VAL 131 HB -0.57 -0.03 0.02 -0.04 2.12 1.50 2gw4B1 VAL 131 HG13 -0.99 0.03 -0.19 -0.04 0.97 -0.23 2gw4B1 VAL 131 HG23 -0.37 -0.00 -0.07 -0.04 0.95 0.47 2gw4B1 MET 132 H -0.19 0.10 -0.17 -0.55 8.47 7.67 2gw4B1 MET 132 HA -0.17 0.08 0.40 -0.75 4.52 4.08 2gw4B1 MET 132 HB2 -0.06 0.14 -0.05 -0.04 2.15 2.14 2gw4B1 MET 132 HB3 -0.06 0.04 0.07 -0.04 2.03 2.04 2gw4B1 MET 132 HG2 -0.04 -0.10 -0.17 -0.04 2.63 2.28 2gw4B1 MET 132 HG3 0.01 0.03 -0.17 -0.04 2.56 2.39 2gw4B1 MET 132 HE3 -0.04 0.01 0.00 -0.04 2.10 2.04 2gw4B1 GLN 133 H -0.14 0.21 -0.55 -0.55 8.47 7.44 2gw4B1 GLN 133 HA -0.08 0.18 0.73 -0.75 4.36 4.43 2gw4B1 GLN 133 HB2 -0.10 0.04 -0.16 -0.04 2.15 1.88 2gw4B1 GLN 133 HB3 -0.07 -0.05 0.01 -0.04 2.02 1.87 2gw4B1 GLN 133 HG2 -0.07 0.01 -0.24 -0.04 2.40 2.06 2gw4B1 GLN 133 HG3 -0.06 0.00 -0.10 -0.04 2.39 2.20 2gw4B1 GLN 133 HE21 -0.03 -0.10 -0.03 -0.04 6.97 6.77 2gw4B1 GLN 133 HE22 -0.04 0.47 0.07 -0.04 7.69 8.16 2gw4B1 LYS 134 H -0.17 0.26 -0.54 -0.55 8.42 7.42 2gw4B1 LYS 134 HA -0.19 -0.02 0.36 -0.75 4.32 3.71 2gw4B1 LYS 134 HB2 -0.09 0.12 -0.18 -0.04 1.87 1.68 2gw4B1 LYS 134 HB3 -0.13 -0.03 0.17 -0.04 1.79 1.76 2gw4B1 LYS 134 HG2 -0.20 -0.02 0.00 -0.04 1.46 1.20 2gw4B1 LYS 134 HG3 -0.14 0.07 -0.18 -0.04 1.46 1.17 2gw4B1 LYS 134 HD2 -0.08 -0.01 -0.02 -0.04 1.69 1.54 2gw4B1 LYS 134 HD3 -0.09 -0.02 -0.04 -0.04 1.68 1.49 2gw4B1 LYS 134 HE2 -0.06 0.07 -0.11 -0.04 2.99 2.84 2gw4B1 LYS 134 HE3 -0.05 0.04 -0.11 -0.04 2.99 2.83 2gw4B1 LYS 135 H -0.17 0.59 0.07 -0.55 8.42 8.36 2gw4B1 LYS 135 HA -0.09 0.26 0.87 -0.75 4.32 4.60 2gw4B1 LYS 135 HB2 -0.15 -0.10 0.06 -0.04 1.87 1.63 2gw4B1 LYS 135 HB3 -0.10 -0.10 0.18 -0.04 1.79 1.72 2gw4B1 LYS 135 HG2 -0.10 0.04 -0.40 -0.04 1.46 0.96 2gw4B1 LYS 135 HG3 -0.09 -0.04 -0.10 -0.04 1.46 1.19 2gw4B1 LYS 135 HD2 -0.06 -0.11 -0.01 -0.04 1.69 1.47 2gw4B1 LYS 135 HD3 -0.07 0.20 -0.15 -0.04 1.68 1.63 2gw4B1 LYS 135 HE2 -0.06 0.17 -0.06 -0.04 2.99 3.01 2gw4B1 LYS 135 HE3 -0.05 -0.07 -0.06 -0.04 2.99 2.77 2gw4B1 THR 136 H -0.17 0.11 -0.13 -0.55 8.28 7.53 2gw4B1 THR 136 HA -0.14 0.14 0.75 -0.75 4.39 4.38 2gw4B1 THR 136 HB -0.24 -0.02 -0.01 -0.04 4.32 4.01 2gw4B1 THR 136 HG23 -0.20 -0.00 -0.14 -0.04 1.22 0.84 2gw4B1 LEU 137 H -0.11 0.67 0.37 -0.55 8.37 8.75 2gw4B1 LEU 137 HA -0.03 0.22 0.91 -0.75 4.35 4.69 2gw4B1 LEU 137 HB2 -0.05 -0.00 -0.03 -0.04 1.64 1.51 2gw4B1 LEU 137 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.54 2gw4B1 LEU 137 HG -0.06 -0.03 -0.40 -0.04 1.64 1.10 2gw4B1 LEU 137 HD13 -0.03 -0.03 -0.18 -0.04 0.93 0.65 2gw4B1 LEU 137 HD23 -0.02 0.04 -0.16 -0.04 0.89 0.71 2gw4B1 LYS 138 H -0.10 0.25 0.32 -0.55 8.42 8.33 2gw4B1 LYS 138 HA -0.03 0.06 0.39 -0.75 4.32 3.99 2gw4B1 LYS 138 HB2 0.10 0.07 0.19 -0.04 1.87 2.19 2gw4B1 LYS 138 HB3 0.05 0.22 -0.08 -0.04 1.79 1.95 2gw4B1 LYS 138 HG2 0.03 -0.12 -0.20 -0.04 1.46 1.13 2gw4B1 LYS 138 HG3 0.08 -0.03 -0.53 -0.04 1.46 0.94 2gw4B1 LYS 138 HD2 0.10 0.11 -0.04 -0.04 1.69 1.82 2gw4B1 LYS 138 HD3 0.07 0.01 -0.08 -0.04 1.68 1.63 2gw4B1 LYS 138 HE2 0.06 -0.04 -0.09 -0.04 2.99 2.88 2gw4B1 LYS 138 HE3 0.11 -0.04 -0.12 -0.04 2.99 2.89 2gw4B1 TRP 139 H 0.25 0.20 0.20 -0.55 7.97 8.07 2gw4B1 TRP 139 HA 0.06 0.11 0.89 -0.75 4.62 4.93 2gw4B1 TRP 139 HB2 0.04 0.00 0.13 -0.04 3.23 3.36 2gw4B1 TRP 139 HB3 -0.00 0.16 0.04 -0.04 3.23 3.39 2gw4B1 TRP 139 HD1 0.07 0.00 -0.07 -0.04 7.22 7.18 2gw4B1 TRP 139 HE1 0.15 0.01 -0.12 -0.04 10.20 10.20 2gw4B1 TRP 139 HE3 -0.03 0.09 -0.16 -0.04 7.59 7.45 2gw4B1 TRP 139 HZ2 0.42 0.01 -0.14 -0.04 7.44 7.68 2gw4B1 TRP 139 HZ3 -0.08 -0.04 -0.28 -0.04 7.13 6.69 2gw4B1 TRP 139 HH2 0.21 -0.02 -0.18 -0.04 7.19 7.15 2gw4B1 GLU 140 H 0.32 0.54 0.36 -0.55 8.60 9.26 2gw4B1 GLU 140 HA 0.15 0.04 0.60 -0.75 4.29 4.33 2gw4B1 GLU 140 HB2 0.13 0.01 0.15 -0.04 2.09 2.34 2gw4B1 GLU 140 HB3 0.09 -0.01 0.16 -0.04 1.99 2.19 2gw4B1 GLU 140 HG2 0.27 -0.01 -0.05 -0.04 2.34 2.51 2gw4B1 GLU 140 HG3 0.12 -0.03 -0.04 -0.04 2.34 2.35 2gw4B1 ALA 141 H 0.08 0.03 0.19 -0.55 8.40 8.16 2gw4B1 ALA 141 HA 0.06 0.06 0.57 -0.75 4.34 4.29 2gw4B1 ALA 141 HB3 0.04 0.01 0.19 -0.04 1.41 1.61 2gw4B1 SER 142 H 0.03 0.52 0.40 -0.55 8.46 8.87 2gw4B1 SER 142 HA -0.01 0.17 0.75 -0.75 4.49 4.64 2gw4B1 SER 142 HB2 -0.11 -0.02 0.03 -0.04 3.95 3.81 2gw4B1 SER 142 HB3 -0.11 0.12 -0.26 -0.04 3.93 3.64 2gw4B1 THR 143 H -0.00 0.27 0.15 -0.55 8.28 8.15 2gw4B1 THR 143 HA 0.06 0.21 0.93 -0.75 4.39 4.83 2gw4B1 THR 143 HB 0.04 -0.01 0.14 -0.04 4.32 4.45 2gw4B1 THR 143 HG23 0.12 -0.00 -0.19 -0.04 1.22 1.11 2gw4B1 GLU 144 H 0.09 0.72 0.24 -0.55 8.60 9.11 2gw4B1 GLU 144 HA 0.01 0.16 0.70 -0.75 4.29 4.41 2gw4B1 GLU 144 HB2 0.11 -0.03 -0.05 -0.04 2.09 2.08 2gw4B1 GLU 144 HB3 0.11 0.03 0.13 -0.04 1.99 2.22 2gw4B1 GLU 144 HG2 -0.02 0.00 -0.42 -0.04 2.34 1.86 2gw4B1 GLU 144 HG3 0.02 0.00 -0.27 -0.04 2.34 2.06 2gw4B1 LYS 145 H -0.01 0.69 0.39 -0.55 8.42 8.93 2gw4B1 LYS 145 HA -0.34 0.21 0.98 -0.75 4.32 4.42 2gw4B1 LYS 145 HB2 -0.01 0.03 0.30 -0.04 1.87 2.16 2gw4B1 LYS 145 HB3 -0.23 0.01 0.07 -0.04 1.79 1.59 2gw4B1 LYS 145 HG2 0.18 -0.04 0.03 -0.04 1.46 1.59 2gw4B1 LYS 145 HG3 0.21 0.03 0.01 -0.04 1.46 1.67 2gw4B1 LYS 145 HD2 0.15 -0.11 -0.48 -0.04 1.69 1.22 2gw4B1 LYS 145 HD3 0.09 0.02 0.08 -0.04 1.68 1.83 2gw4B1 LYS 145 HE2 0.41 -0.03 -0.09 -0.04 2.99 3.24 2gw4B1 LYS 145 HE3 0.13 0.02 -0.02 -0.04 2.99 3.07 2gw4B1 MET 146 H -0.70 0.72 0.37 -0.55 8.47 8.30 2gw4B1 MET 146 HA -0.19 0.34 1.04 -0.75 4.52 4.96 2gw4B1 MET 146 HB2 -1.33 -0.03 0.02 -0.04 2.15 0.77 2gw4B1 MET 146 HB3 -0.43 0.01 -0.08 -0.04 2.03 1.49 2gw4B1 MET 146 HG2 -0.30 -0.06 -0.32 -0.04 2.63 1.91 2gw4B1 MET 146 HG3 -0.38 -0.01 -0.20 -0.04 2.56 1.93 2gw4B1 MET 146 HE3 -0.04 -0.02 -0.17 -0.04 2.10 1.84 2gw4B1 TYR 147 H -0.23 0.74 0.46 -0.55 8.29 8.71 2gw4B1 TYR 147 HA -0.13 0.11 0.46 -0.75 4.56 4.25 2gw4B1 TYR 147 HB2 0.10 -0.06 0.13 -0.04 3.06 3.19 2gw4B1 TYR 147 HB3 -0.29 0.08 -0.19 -0.04 2.98 2.54 2gw4B1 TYR 147 HD2 -0.10 0.07 -0.22 -0.04 7.15 6.86 2gw4B1 TYR 147 HE2 -0.01 -0.03 -0.09 -0.04 6.85 6.68 2gw4B1 LEU 148 H 0.11 0.14 0.12 -0.55 8.37 8.20 2gw4B1 LEU 148 HA -0.17 0.30 0.73 -0.75 4.35 4.46 2gw4B1 LEU 148 HB2 0.02 -0.03 0.07 -0.04 1.64 1.66 2gw4B1 LEU 148 HB3 -0.04 -0.12 -0.18 -0.04 1.64 1.26 2gw4B1 LEU 148 HG -0.02 0.07 -0.09 -0.04 1.64 1.56 2gw4B1 LEU 148 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 2gw4B1 LEU 148 HD23 -0.12 0.02 -0.32 -0.04 0.89 0.43 2gw4B1 ARG 149 H -0.16 0.80 0.20 -0.55 8.46 8.74 2gw4B1 ARG 149 HA 0.01 0.13 0.88 -0.75 4.34 4.60 2gw4B1 ARG 149 HB2 -0.15 0.07 0.15 -0.04 1.90 1.93 2gw4B1 ARG 149 HB3 -0.04 -0.00 0.01 -0.04 1.80 1.73 2gw4B1 ARG 149 HG2 0.09 0.04 -0.11 -0.04 1.67 1.65 2gw4B1 ARG 149 HG3 -0.71 0.04 -0.24 -0.04 1.67 0.72 2gw4B1 ARG 149 HD2 0.10 -0.00 -0.08 -0.04 3.22 3.19 2gw4B1 ARG 149 HD3 -0.11 0.01 -0.06 -0.04 3.22 3.02 2gw4B1 ASP 150 H 0.01 0.19 0.06 -0.55 8.40 8.12 2gw4B1 ASP 150 HA 0.00 0.04 0.32 -0.75 4.63 4.24 2gw4B1 ASP 150 HB2 -0.00 -0.03 -0.08 -0.04 2.71 2.56 2gw4B1 ASP 150 HB3 -0.01 0.18 0.07 -0.04 2.70 2.90 2gw4B1 GLY 151 H -0.01 0.03 -0.31 -0.55 8.43 7.60 2gw4B1 GLY 151 HA2 -0.01 -0.01 0.22 -0.51 4.01 3.69 2gw4B1 GLY 151 HA3 -0.01 0.12 0.38 -0.51 4.01 3.99 2gw4B1 VAL 152 H -0.05 0.39 -0.55 -0.55 8.24 7.48 2gw4B1 VAL 152 HA -0.05 0.18 0.96 -0.75 4.13 4.46 2gw4B1 VAL 152 HB -0.06 0.04 0.09 -0.04 2.12 2.16 2gw4B1 VAL 152 HG13 -0.02 0.03 -0.07 -0.04 0.97 0.87 2gw4B1 VAL 152 HG23 -0.01 0.04 -0.08 -0.04 0.95 0.86 2gw4B1 LEU 153 H -0.20 0.22 0.22 -0.55 8.37 8.07 2gw4B1 LEU 153 HA -0.21 0.08 0.44 -0.75 4.35 3.91 2gw4B1 LEU 153 HB2 -0.65 0.01 0.11 -0.04 1.64 1.08 2gw4B1 LEU 153 HB3 -0.42 0.00 0.19 -0.04 1.64 1.38 2gw4B1 LEU 153 HG -0.07 0.00 -0.24 -0.04 1.64 1.29 2gw4B1 LEU 153 HD13 -0.17 0.03 -0.11 -0.04 0.93 0.63 2gw4B1 LEU 153 HD23 -0.69 -0.02 -0.08 -0.04 0.89 0.07 2gw4B1 THR 154 H -0.28 0.80 0.55 -0.55 8.28 8.80 2gw4B1 THR 154 HA -0.10 0.29 1.19 -0.75 4.39 5.01 2gw4B1 THR 154 HB -0.83 -0.01 0.08 -0.04 4.32 3.52 2gw4B1 THR 154 HG23 -0.19 -0.01 -0.12 -0.04 1.22 0.85 2gw4B1 GLY 155 H -0.05 0.67 0.37 -0.55 8.43 8.87 2gw4B1 GLY 155 HA2 0.01 0.41 1.05 -0.51 4.01 4.97 2gw4B1 GLY 155 HA3 0.12 -0.06 0.27 -0.51 4.01 3.82 2gw4B1 ASP 156 H 0.09 0.62 0.35 -0.55 8.40 8.92 2gw4B1 ASP 156 HA 0.05 0.37 1.11 -0.75 4.63 5.40 2gw4B1 ASP 156 HB2 0.14 -0.00 0.20 -0.04 2.71 3.02 2gw4B1 ASP 156 HB3 0.07 -0.01 0.07 -0.04 2.70 2.79 2gw4B1 ILE 157 H 0.02 0.57 0.38 -0.55 8.25 8.67 2gw4B1 ILE 157 HA -0.04 0.24 1.10 -0.75 4.18 4.72 2gw4B1 ILE 157 HB -0.31 -0.06 -0.06 -0.04 1.89 1.41 2gw4B1 ILE 157 HG12 -0.03 0.01 -0.34 -0.04 1.49 1.09 2gw4B1 ILE 157 HG13 -0.01 0.00 -0.50 -0.04 1.21 0.66 2gw4B1 ILE 157 HG23 -0.19 0.06 -0.28 -0.04 0.93 0.47 2gw4B1 ILE 157 HD13 -0.17 0.00 -0.20 -0.04 0.88 0.48 2gw4B1 THR 158 H -0.06 0.25 0.17 -0.55 8.28 8.09 2gw4B1 THR 158 HA -0.06 0.11 0.78 -0.75 4.39 4.46 2gw4B1 THR 158 HB -0.04 -0.01 0.28 -0.04 4.32 4.51 2gw4B1 THR 158 HG23 -0.03 0.00 -0.03 -0.04 1.22 1.13 2gw4B1 MET 159 H -0.18 0.59 0.34 -0.55 8.47 8.67 2gw4B1 MET 159 HA -0.17 0.18 0.86 -0.75 4.52 4.64 2gw4B1 MET 159 HB2 -0.48 0.14 0.06 -0.04 2.15 1.82 2gw4B1 MET 159 HB3 -0.46 -0.04 -0.00 -0.04 2.03 1.48 2gw4B1 MET 159 HG2 -0.83 -0.09 -0.31 -0.04 2.63 1.36 2gw4B1 MET 159 HG3 -2.72 -0.02 -0.13 -0.04 2.56 -0.35 2gw4B1 MET 159 HE3 -1.45 0.00 -0.10 -0.04 2.10 0.52 2gw4B1 ALA 160 H 0.28 0.27 0.19 -0.55 8.40 8.59 2gw4B1 ALA 160 HA 0.19 0.17 0.75 -0.75 4.34 4.69 2gw4B1 ALA 160 HB3 0.12 0.01 -0.11 -0.04 1.41 1.40 2gw4B1 LEU 161 H 0.12 0.73 0.32 -0.55 8.37 8.99 2gw4B1 LEU 161 HA -0.13 0.23 1.06 -0.75 4.35 4.75 2gw4B1 LEU 161 HB2 0.05 0.01 0.17 -0.04 1.64 1.83 2gw4B1 LEU 161 HB3 -0.20 0.04 -0.03 -0.04 1.64 1.41 2gw4B1 LEU 161 HG -1.88 -0.05 -0.13 -0.04 1.64 -0.47 2gw4B1 LEU 161 HD13 -0.16 -0.01 -0.11 -0.04 0.93 0.62 2gw4B1 LEU 161 HD23 -1.28 0.02 -0.20 -0.04 0.89 -0.61 2gw4B1 LEU 162 H -0.03 0.67 0.37 -0.55 8.37 8.83 2gw4B1 LEU 162 HA -0.45 0.13 0.72 -0.75 4.35 3.99 2gw4B1 LEU 162 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.62 2gw4B1 LEU 162 HB3 -0.04 -0.07 0.15 -0.04 1.64 1.63 2gw4B1 LEU 162 HG -0.12 0.08 -0.19 -0.04 1.64 1.36 2gw4B1 LEU 162 HD13 -0.32 0.02 -0.02 -0.04 0.93 0.56 2gw4B1 LEU 162 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 2gw4B1 LEU 163 H -0.21 0.72 0.39 -0.55 8.37 8.72 2gw4B1 LEU 163 HA -0.11 0.16 1.08 -0.75 4.35 4.73 2gw4B1 LEU 163 HB2 -0.09 0.00 -0.04 -0.04 1.64 1.47 2gw4B1 LEU 163 HB3 -0.10 0.07 0.11 -0.04 1.64 1.67 2gw4B1 LEU 163 HG -0.02 0.03 -0.22 -0.04 1.64 1.38 2gw4B1 LEU 163 HD13 -0.12 -0.02 -0.14 -0.04 0.93 0.60 2gw4B1 LEU 163 HD23 -0.13 -0.02 -0.28 -0.04 0.89 0.41 2gw4B1 LYS 164 H -0.08 0.55 0.26 -0.55 8.42 8.60 2gw4B1 LYS 164 HA -0.05 -0.01 0.47 -0.75 4.32 3.99 2gw4B1 LYS 164 HB2 -0.05 0.02 0.12 -0.04 1.87 1.91 2gw4B1 LYS 164 HB3 -0.04 -0.04 0.07 -0.04 1.79 1.75 2gw4B1 LYS 164 HG2 -0.03 -0.04 -0.01 -0.04 1.46 1.34 2gw4B1 LYS 164 HG3 -0.06 0.14 0.02 -0.04 1.46 1.52 2gw4B1 LYS 164 HD2 -0.02 -0.06 0.02 -0.04 1.69 1.59 2gw4B1 LYS 164 HD3 -0.02 0.06 0.01 -0.04 1.68 1.69 2gw4B1 LYS 164 HE2 -0.05 0.07 0.06 -0.04 2.99 3.03 2gw4B1 LYS 164 HE3 -0.04 -0.06 0.01 -0.04 2.99 2.86 2gw4B1 GLY 165 H -0.03 0.12 0.19 -0.55 8.43 8.17 2gw4B1 GLY 165 HA2 -0.02 0.00 0.32 -0.51 4.01 3.81 2gw4B1 GLY 165 HA3 -0.03 0.17 0.64 -0.51 4.01 4.28 2gw4B1 ASP 166 H -0.05 0.13 -0.06 -0.55 8.40 7.88 2gw4B1 ASP 166 HA -0.06 0.04 0.33 -0.75 4.63 4.18 2gw4B1 ASP 166 HB2 -0.01 -0.07 -0.06 -0.04 2.71 2.52 2gw4B1 ASP 166 HB3 -0.00 0.18 0.01 -0.04 2.70 2.84 2gw4B1 VAL 167 H -0.11 0.30 -0.04 -0.55 8.24 7.84 2gw4B1 VAL 167 HA 0.02 0.16 0.79 -0.75 4.13 4.35 2gw4B1 VAL 167 HB 0.03 -0.02 0.07 -0.04 2.12 2.16 2gw4B1 VAL 167 HG13 0.00 0.05 -0.26 -0.04 0.97 0.72 2gw4B1 VAL 167 HG23 -0.03 0.00 -0.23 -0.04 0.95 0.65 2gw4B1 HIS 168 H 0.15 0.17 0.17 -0.55 8.41 8.35 2gw4B1 HIS 168 HA 0.07 0.35 1.20 -0.75 4.63 5.49 2gw4B1 HIS 168 HB2 0.05 -0.01 0.04 -0.04 3.26 3.30 2gw4B1 HIS 168 HB3 0.07 -0.04 -0.07 -0.04 3.20 3.12 2gw4B1 HIS 168 HD2 0.06 -0.02 -0.40 -0.04 6.97 6.56 2gw4B1 HIS 168 HE1 0.03 0.02 -0.12 -0.04 7.75 7.64 2gw4B1 TYR 169 H 0.24 0.59 0.27 -0.55 8.29 8.84 2gw4B1 TYR 169 HA 0.10 0.10 0.83 -0.75 4.56 4.83 2gw4B1 TYR 169 HB2 0.02 0.06 -0.10 -0.04 3.06 2.99 2gw4B1 TYR 169 HB3 0.01 0.03 0.16 -0.04 2.98 3.14 2gw4B1 TYR 169 HD2 0.06 0.03 0.00 -0.04 7.15 7.20 2gw4B1 TYR 169 HE2 0.04 -0.04 -0.03 -0.04 6.85 6.78 2gw4B1 ARG 170 H 0.08 0.15 0.17 -0.55 8.46 8.30 2gw4B1 ARG 170 HA 0.03 0.21 0.81 -0.75 4.34 4.64 2gw4B1 ARG 170 HB2 0.02 -0.05 0.16 -0.04 1.90 1.99 2gw4B1 ARG 170 HB3 -0.01 0.07 0.05 -0.04 1.80 1.87 2gw4B1 ARG 170 HG2 0.07 -0.11 -0.08 -0.04 1.67 1.52 2gw4B1 ARG 170 HG3 0.04 0.01 0.01 -0.04 1.67 1.70 2gw4B1 ARG 170 HD2 0.02 0.31 0.02 -0.04 3.22 3.53 2gw4B1 ARG 170 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.09 2gw4B1 CYS 171 H -0.01 0.74 0.29 -0.55 8.50 8.96 2gw4B1 CYS 171 HA -0.23 0.25 0.79 -0.75 4.58 4.64 2gw4B1 CYS 171 HB2 -0.44 -0.01 -0.25 -0.04 2.97 2.23 2gw4B1 CYS 171 HB3 0.12 -0.06 -0.11 -0.04 2.97 2.89 2gw4B1 ASP 172 H -0.09 0.63 0.31 -0.55 8.40 8.70 2gw4B1 ASP 172 HA -0.03 0.23 1.16 -0.75 4.63 5.24 2gw4B1 ASP 172 HB2 -0.02 -0.00 0.22 -0.04 2.71 2.87 2gw4B1 ASP 172 HB3 0.00 0.04 0.04 -0.04 2.70 2.74 2gw4B1 PHE 173 H 0.07 0.56 0.42 -0.55 8.34 8.83 2gw4B1 PHE 173 HA -0.14 0.37 1.12 -0.75 4.62 5.21 2gw4B1 PHE 173 HB2 -0.18 -0.07 0.16 -0.04 3.15 3.02 2gw4B1 PHE 173 HB3 -0.19 0.04 -0.09 -0.04 3.06 2.78 2gw4B1 PHE 173 HD2 -0.28 -0.03 -0.39 -0.04 7.28 6.53 2gw4B1 PHE 173 HE2 -0.37 -0.02 -0.17 -0.04 7.38 6.78 2gw4B1 PHE 173 HZ -0.69 -0.00 -0.15 -0.04 7.32 6.44 2gw4B1 ARG 174 H -0.09 0.49 0.35 -0.55 8.46 8.65 2gw4B1 ARG 174 HA -0.01 0.29 0.89 -0.75 4.34 4.75 2gw4B1 ARG 174 HB2 -0.00 0.01 0.05 -0.04 1.90 1.92 2gw4B1 ARG 174 HB3 -0.04 -0.06 0.17 -0.04 1.80 1.82 2gw4B1 ARG 174 HG2 -0.07 -0.03 -0.32 -0.04 1.67 1.21 2gw4B1 ARG 174 HG3 -0.05 0.05 -0.05 -0.04 1.67 1.58 2gw4B1 ARG 174 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.08 2gw4B1 ARG 174 HD3 -0.04 0.01 -0.09 -0.04 3.22 3.06 2gw4B1 THR 175 H -0.11 0.61 0.35 -0.55 8.28 8.58 2gw4B1 THR 175 HA -0.21 0.35 1.29 -0.75 4.39 5.06 2gw4B1 THR 175 HB -0.44 -0.08 0.09 -0.04 4.32 3.85 2gw4B1 THR 175 HG23 -0.84 0.01 -0.15 -0.04 1.22 0.19 2gw4B1 THR 176 H -0.16 0.64 0.45 -0.55 8.28 8.65 2gw4B1 THR 176 HA -0.16 0.30 1.13 -0.75 4.39 4.91 2gw4B1 THR 176 HB -0.04 0.06 0.01 -0.04 4.32 4.31 2gw4B1 THR 176 HG23 -0.08 -0.00 -0.11 -0.04 1.22 0.98 2gw4B1 TYR 177 H 0.10 0.76 0.30 -0.55 8.29 8.91 2gw4B1 TYR 177 HA 0.37 0.22 1.08 -0.75 4.56 5.48 2gw4B1 TYR 177 HB2 -0.06 -0.03 0.07 -0.04 3.06 3.00 2gw4B1 TYR 177 HB3 0.46 -0.02 -0.05 -0.04 2.98 3.33 2gw4B1 TYR 177 HD2 0.29 0.07 -0.23 -0.04 7.15 7.23 2gw4B1 TYR 177 HE2 -0.17 -0.02 -0.19 -0.04 6.85 6.43 2gw4B1 LYS 178 H 0.44 0.74 0.33 -0.55 8.42 9.38 2gw4B1 LYS 178 HA 0.25 0.13 1.04 -0.75 4.32 5.00 2gw4B1 LYS 178 HB2 0.14 -0.05 0.14 -0.04 1.87 2.07 2gw4B1 LYS 178 HB3 0.11 0.08 0.02 -0.04 1.79 1.96 2gw4B1 LYS 178 HG2 0.08 0.06 -0.13 -0.04 1.46 1.42 2gw4B1 LYS 178 HG3 0.11 -0.09 -0.49 -0.04 1.46 0.96 2gw4B1 LYS 178 HD2 0.06 -0.03 -0.09 -0.04 1.69 1.59 2gw4B1 LYS 178 HD3 0.04 0.02 -0.06 -0.04 1.68 1.65 2gw4B1 LYS 178 HE2 0.02 0.03 -0.08 -0.04 2.99 2.91 2gw4B1 LYS 178 HE3 0.03 -0.03 -0.13 -0.04 2.99 2.82 2gw4B1 SER 179 H 0.34 0.14 0.15 -0.55 8.46 8.55 2gw4B1 SER 179 HA 0.12 0.10 0.78 -0.75 4.49 4.73 2gw4B1 SER 179 HB2 -0.74 0.01 0.08 -0.04 3.95 3.26 2gw4B1 SER 179 HB3 -0.27 0.03 0.12 -0.04 3.93 3.76 2gw4B1 ARG 180 H -0.04 0.68 0.39 -0.55 8.46 8.94 2gw4B1 ARG 180 HA -0.01 0.14 0.78 -0.75 4.34 4.50 2gw4B1 ARG 180 HB2 -0.03 0.22 -0.12 -0.04 1.90 1.93 2gw4B1 ARG 180 HB3 -0.02 -0.08 0.07 -0.04 1.80 1.73 2gw4B1 ARG 180 HG2 0.01 -0.02 -0.06 -0.04 1.67 1.56 2gw4B1 ARG 180 HG3 0.02 -0.01 -0.16 -0.04 1.67 1.48 2gw4B1 ARG 180 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.11 2gw4B1 ARG 180 HD3 -0.01 -0.06 -0.06 -0.04 3.22 3.05 2gw4B1 GLN 181 H -0.13 0.03 -0.00 -0.55 8.47 7.83 2gw4B1 GLN 181 HA -0.06 0.06 0.62 -0.75 4.36 4.22 2gw4B1 GLN 181 HB2 -0.15 -0.07 -0.08 -0.04 2.15 1.82 2gw4B1 GLN 181 HB3 -0.18 -0.02 0.00 -0.04 2.02 1.79 2gw4B1 GLN 181 HG2 -0.08 0.32 0.04 -0.04 2.40 2.64 2gw4B1 GLN 181 HG3 -0.07 0.13 -0.08 -0.04 2.39 2.32 2gw4B1 GLN 181 HE21 -0.01 -0.07 -0.02 -0.04 6.97 6.83 2gw4B1 GLN 181 HE22 -0.03 0.06 0.03 -0.04 7.69 7.71 2gw4B1 GLU 182 H -0.04 0.11 0.15 -0.55 8.60 8.27 2gw4B1 GLU 182 HA -0.04 0.10 0.56 -0.75 4.29 4.16 2gw4B1 GLU 182 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.07 2gw4B1 GLU 182 HB3 -0.02 0.04 0.08 -0.04 1.99 2.05 2gw4B1 GLU 182 HG2 -0.03 0.03 -0.08 -0.04 2.34 2.22 2gw4B1 GLU 182 HG3 -0.02 -0.00 -0.00 -0.04 2.34 2.27 2gw4B1 GLY 183 H -0.03 0.13 0.14 -0.55 8.43 8.12 2gw4B1 GLY 183 HA2 -0.03 0.00 0.29 -0.51 4.01 3.76 2gw4B1 GLY 183 HA3 -0.04 0.08 0.41 -0.51 4.01 3.95 2gw4B1 VAL 184 H -0.09 0.12 -0.32 -0.55 8.24 7.41 2gw4B1 VAL 184 HA -0.13 0.05 0.30 -0.75 4.13 3.61 2gw4B1 VAL 184 HB -0.18 -0.04 -0.00 -0.04 2.12 1.85 2gw4B1 VAL 184 HG13 -0.45 -0.01 -0.26 -0.04 0.97 0.21 2gw4B1 VAL 184 HG23 -0.28 0.05 -0.20 -0.04 0.95 0.47 2gw4B1 LYS 185 H -0.09 0.11 0.12 -0.55 8.42 8.00 2gw4B1 LYS 185 HA -0.03 0.08 0.61 -0.75 4.32 4.22 2gw4B1 LYS 185 HB2 -0.04 0.04 0.08 -0.04 1.87 1.91 2gw4B1 LYS 185 HB3 -0.06 -0.07 0.10 -0.04 1.79 1.71 2gw4B1 LYS 185 HG2 -0.04 0.09 -0.32 -0.04 1.46 1.16 2gw4B1 LYS 185 HG3 -0.02 -0.01 -0.00 -0.04 1.46 1.38 2gw4B1 LYS 185 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 2gw4B1 LYS 185 HD3 -0.04 -0.04 -0.05 -0.04 1.68 1.51 2gw4B1 LYS 185 HE2 -0.02 0.04 -0.06 -0.04 2.99 2.91 2gw4B1 LYS 185 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 2gw4B1 LEU 186 H -0.00 0.12 0.13 -0.55 8.37 8.07 2gw4B1 LEU 186 HA 0.05 0.09 0.48 -0.75 4.35 4.21 2gw4B1 LEU 186 HB2 -0.00 -0.05 0.06 -0.04 1.64 1.61 2gw4B1 LEU 186 HB3 -0.02 0.07 0.00 -0.04 1.64 1.65 2gw4B1 LEU 186 HG 0.03 0.04 0.05 -0.04 1.64 1.72 2gw4B1 LEU 186 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 2gw4B1 LEU 186 HD23 0.13 -0.01 -0.11 -0.04 0.89 0.87 2gw4B1 PRO 187 HA -0.05 0.08 0.62 -0.51 4.44 4.59 2gw4B1 PRO 187 HB2 -0.12 0.11 0.04 -0.04 2.28 2.27 2gw4B1 PRO 187 HB3 -0.16 0.24 0.10 -0.04 2.02 2.16 2gw4B1 PRO 187 HG2 0.02 0.02 -0.07 -0.04 2.03 1.96 2gw4B1 PRO 187 HG3 -0.03 -0.05 0.01 -0.04 2.03 1.92 2gw4B1 PRO 187 HD2 -0.10 0.01 0.16 -0.04 3.68 3.71 2gw4B1 PRO 187 HD3 -0.06 0.15 0.12 -0.04 3.65 3.82 2gw4B1 GLY 188 H 0.01 0.10 0.12 -0.55 8.43 8.12 2gw4B1 GLY 188 HA2 0.07 0.11 0.70 -0.51 4.01 4.37 2gw4B1 GLY 188 HA3 0.07 0.02 0.37 -0.51 4.01 3.96 2gw4B1 TYR 189 H 0.19 0.04 0.18 -0.55 8.29 8.15 2gw4B1 TYR 189 HA -0.03 0.31 0.63 -0.75 4.56 4.72 2gw4B1 TYR 189 HB2 -0.03 -0.08 0.22 -0.04 3.06 3.14 2gw4B1 TYR 189 HB3 -0.06 -0.03 0.16 -0.04 2.98 3.02 2gw4B1 TYR 189 HD2 -0.22 -0.05 -0.08 -0.04 7.15 6.76 2gw4B1 TYR 189 HE2 -0.42 -0.04 -0.06 -0.04 6.85 6.28 2gw4B1 HIS 190 H -0.69 0.55 0.46 -0.55 8.41 8.18 2gw4B1 HIS 190 HA -0.41 0.08 0.59 -0.75 4.63 4.13 2gw4B1 HIS 190 HB2 -0.12 0.05 0.28 -0.04 3.26 3.43 2gw4B1 HIS 190 HB3 -0.08 0.08 -0.16 -0.04 3.20 2.99 2gw4B1 HIS 190 HD2 -0.20 0.11 -0.01 -0.04 6.97 6.82 2gw4B1 HIS 190 HE1 -0.03 -0.06 -0.10 -0.04 7.75 7.51 2gw4B1 PHE 191 H -0.03 0.60 0.44 -0.55 8.34 8.80 2gw4B1 PHE 191 HA -0.32 0.37 1.22 -0.75 4.62 5.14 2gw4B1 PHE 191 HB2 -1.11 -0.11 -0.01 -0.04 3.15 1.89 2gw4B1 PHE 191 HB3 -0.29 -0.00 0.03 -0.04 3.06 2.75 2gw4B1 PHE 191 HD2 -0.08 0.07 -0.15 -0.04 7.28 7.07 2gw4B1 PHE 191 HE2 0.15 0.09 -0.22 -0.04 7.38 7.36 2gw4B1 PHE 191 HZ 0.19 0.01 -0.10 -0.04 7.32 7.38 2gw4B1 VAL 192 H -0.08 0.51 0.26 -0.55 8.24 8.38 2gw4B1 VAL 192 HA -0.21 0.21 0.87 -0.75 4.13 4.24 2gw4B1 VAL 192 HB -0.14 -0.08 0.06 -0.04 2.12 1.92 2gw4B1 VAL 192 HG13 -0.51 0.01 -0.29 -0.04 0.97 0.14 2gw4B1 VAL 192 HG23 -0.14 -0.01 -0.25 -0.04 0.95 0.52 2gw4B1 ASP 193 H -0.05 0.69 0.32 -0.55 8.40 8.81 2gw4B1 ASP 193 HA -0.00 0.17 0.93 -0.75 4.63 4.97 2gw4B1 ASP 193 HB2 -0.05 -0.03 0.21 -0.04 2.71 2.80 2gw4B1 ASP 193 HB3 -0.05 0.05 0.10 -0.04 2.70 2.76 2gw4B1 HIS 194 H 0.05 0.71 0.47 -0.55 8.41 9.09 2gw4B1 HIS 194 HA -0.06 0.32 1.13 -0.75 4.63 5.28 2gw4B1 HIS 194 HB2 -0.09 -0.08 -0.01 -0.04 3.26 3.04 2gw4B1 HIS 194 HB3 -0.07 -0.03 -0.04 -0.04 3.20 3.01 2gw4B1 HIS 194 HD2 -0.09 -0.05 -0.17 -0.04 6.97 6.62 2gw4B1 HIS 194 HE1 -0.10 0.01 -0.19 -0.04 7.75 7.43 2gw4B1 CYS 195 H 0.10 0.43 0.19 -0.55 8.50 8.67 2gw4B1 CYS 195 HA 0.09 0.07 0.60 -0.75 4.58 4.59 2gw4B1 CYS 195 HB2 0.06 0.03 -0.03 -0.04 2.97 2.99 2gw4B1 CYS 195 HB3 0.13 -0.04 0.14 -0.04 2.97 3.16 2gw4B1 ILE 196 H 0.10 0.23 0.09 -0.55 8.25 8.12 2gw4B1 ILE 196 HA 0.10 0.30 1.15 -0.75 4.18 4.98 2gw4B1 ILE 196 HB 0.01 -0.04 -0.01 -0.04 1.89 1.81 2gw4B1 ILE 196 HG12 0.16 -0.03 -0.14 -0.04 1.49 1.43 2gw4B1 ILE 196 HG13 0.08 0.14 0.05 -0.04 1.21 1.44 2gw4B1 ILE 196 HG23 0.11 -0.01 -0.04 -0.04 0.93 0.95 2gw4B1 ILE 196 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.78 2gw4B1 SER 197 H 0.19 0.73 0.38 -0.55 8.46 9.21 2gw4B1 SER 197 HA 0.17 0.10 0.77 -0.75 4.49 4.78 2gw4B1 SER 197 HB2 0.21 -0.04 -0.10 -0.04 3.95 3.98 2gw4B1 SER 197 HB3 0.13 0.07 -0.10 -0.04 3.93 3.99 2gw4B1 ILE 198 H 0.14 0.22 0.13 -0.55 8.25 8.19 2gw4B1 ILE 198 HA 0.14 0.14 0.82 -0.75 4.18 4.53 2gw4B1 ILE 198 HB 0.16 0.04 0.17 -0.04 1.89 2.22 2gw4B1 ILE 198 HG12 0.14 0.01 -0.05 -0.04 1.49 1.54 2gw4B1 ILE 198 HG13 0.14 -0.08 -0.06 -0.04 1.21 1.18 2gw4B1 ILE 198 HG23 0.22 0.00 -0.17 -0.04 0.93 0.94 2gw4B1 ILE 198 HD13 0.13 0.01 -0.07 -0.04 0.88 0.92 2gw4B1 LEU 199 H 0.10 0.47 0.25 -0.55 8.37 8.65 2gw4B1 LEU 199 HA 0.04 0.05 0.43 -0.75 4.35 4.11 2gw4B1 LEU 199 HB2 0.03 -0.01 0.03 -0.04 1.64 1.65 2gw4B1 LEU 199 HB3 -0.01 -0.03 0.00 -0.04 1.64 1.56 2gw4B1 LEU 199 HG 0.10 0.06 -0.13 -0.04 1.64 1.63 2gw4B1 LEU 199 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.71 2gw4B1 LEU 199 HD23 -0.07 -0.02 -0.14 -0.04 0.89 0.63 2gw4B1 ARG 200 H 0.07 0.31 0.12 -0.55 8.46 8.40 2gw4B1 ARG 200 HA -0.04 0.14 0.39 -0.75 4.34 4.08 2gw4B1 ARG 200 HB2 -0.10 -0.02 0.08 -0.04 1.90 1.82 2gw4B1 ARG 200 HB3 -0.05 0.20 0.07 -0.04 1.80 1.98 2gw4B1 ARG 200 HG2 -0.00 -0.09 -0.22 -0.04 1.67 1.31 2gw4B1 ARG 200 HG3 -0.02 -0.05 -0.18 -0.04 1.67 1.38 2gw4B1 ARG 200 HD2 -0.04 -0.00 -0.08 -0.04 3.22 3.06 2gw4B1 ARG 200 HD3 -0.03 0.06 -0.10 -0.04 3.22 3.10 2gw4B1 HIS 201 H -0.40 0.36 0.22 -0.55 8.41 8.04 2gw4B1 HIS 201 HA -0.08 0.21 0.75 -0.75 4.63 4.75 2gw4B1 HIS 201 HB2 -0.38 -0.01 0.15 -0.04 3.26 2.98 2gw4B1 HIS 201 HB3 -0.09 0.01 -0.14 -0.04 3.20 2.93 2gw4B1 HIS 201 HD2 -0.04 -0.01 -0.19 -0.04 6.97 6.69 2gw4B1 HIS 201 HE1 -0.28 0.01 -0.08 -0.04 7.75 7.35 2gw4B1 ASP 202 H -0.03 0.29 0.27 -0.55 8.40 8.38 2gw4B1 ASP 202 HA -0.13 0.21 0.76 -0.75 4.63 4.71 2gw4B1 ASP 202 HB2 -0.04 -0.03 0.19 -0.04 2.71 2.79 2gw4B1 ASP 202 HB3 -0.04 0.09 0.10 -0.04 2.70 2.81 2gw4B1 LYS 203 H -0.05 0.14 0.16 -0.55 8.42 8.12 2gw4B1 LYS 203 HA -0.02 0.13 0.35 -0.75 4.32 4.04 2gw4B1 LYS 203 HB2 -0.02 0.02 0.18 -0.04 1.87 2.01 2gw4B1 LYS 203 HB3 -0.00 -0.10 0.16 -0.04 1.79 1.81 2gw4B1 LYS 203 HG2 0.03 0.05 -0.24 -0.04 1.46 1.26 2gw4B1 LYS 203 HG3 0.01 0.04 0.03 -0.04 1.46 1.50 2gw4B1 LYS 203 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 2gw4B1 LYS 203 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 2gw4B1 LYS 203 HE2 0.00 -0.07 0.03 -0.04 2.99 2.91 2gw4B1 LYS 203 HE3 0.01 0.02 -0.03 -0.04 2.99 2.96 2gw4B1 ASP 204 H 0.02 -0.01 -0.10 -0.55 8.40 7.76 2gw4B1 ASP 204 HA 0.15 0.29 0.74 -0.75 4.63 5.05 2gw4B1 ASP 204 HB2 0.04 -0.10 0.04 -0.04 2.71 2.66 2gw4B1 ASP 204 HB3 0.06 0.08 0.14 -0.04 2.70 2.94 2gw4B1 TYR 205 H -0.06 0.46 -0.42 -0.55 8.29 7.71 2gw4B1 TYR 205 HA 0.06 0.04 0.23 -0.75 4.56 4.12 2gw4B1 TYR 205 HB2 -0.05 0.28 -0.09 -0.04 3.06 3.16 2gw4B1 TYR 205 HB3 -0.05 -0.05 0.12 -0.04 2.98 2.96 2gw4B1 TYR 205 HD2 -0.11 -0.05 -0.20 -0.04 7.15 6.74 2gw4B1 TYR 205 HE2 -0.33 0.01 -0.04 -0.04 6.85 6.44 2gw4B1 ASN 206 H 0.06 -0.06 -0.32 -0.55 8.53 7.65 2gw4B1 ASN 206 HA 0.05 0.17 0.42 -0.75 4.76 4.65 2gw4B1 ASN 206 HB2 0.02 -0.12 0.02 -0.04 2.88 2.76 2gw4B1 ASN 206 HB3 0.02 0.04 -0.00 -0.04 2.79 2.81 2gw4B1 ASN 206 HD21 0.02 0.04 -0.02 -0.04 7.03 7.04 2gw4B1 ASN 206 HD22 0.02 -0.04 -0.01 -0.04 7.74 7.66 2gw4B1 GLU 207 H 0.03 -0.05 -0.19 -0.55 8.60 7.85 2gw4B1 GLU 207 HA 0.03 0.22 0.79 -0.75 4.29 4.58 2gw4B1 GLU 207 HB2 0.00 -0.14 0.08 -0.04 2.09 1.99 2gw4B1 GLU 207 HB3 0.01 0.07 -0.05 -0.04 1.99 1.99 2gw4B1 GLU 207 HG2 0.01 0.11 -0.07 -0.04 2.34 2.35 2gw4B1 GLU 207 HG3 0.01 -0.10 -0.40 -0.04 2.34 1.81 2gw4B1 VAL 208 H 0.05 0.28 0.09 -0.55 8.24 8.12 2gw4B1 VAL 208 HA 0.09 0.22 1.07 -0.75 4.13 4.76 2gw4B1 VAL 208 HB 0.09 0.00 -0.00 -0.04 2.12 2.17 2gw4B1 VAL 208 HG13 0.13 -0.01 -0.23 -0.04 0.97 0.82 2gw4B1 VAL 208 HG23 0.19 0.01 -0.24 -0.04 0.95 0.86 2gw4B1 LYS 209 H 0.08 0.74 0.31 -0.55 8.42 8.99 2gw4B1 LYS 209 HA 0.05 0.14 0.88 -0.75 4.32 4.64 2gw4B1 LYS 209 HB2 0.02 -0.00 0.00 -0.04 1.87 1.86 2gw4B1 LYS 209 HB3 0.04 -0.13 0.22 -0.04 1.79 1.88 2gw4B1 LYS 209 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.38 2gw4B1 LYS 209 HG3 0.05 0.03 -0.18 -0.04 1.46 1.33 2gw4B1 LYS 209 HD2 0.04 0.03 0.13 -0.04 1.69 1.85 2gw4B1 LYS 209 HD3 0.02 -0.03 0.01 -0.04 1.68 1.65 2gw4B1 LYS 209 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2gw4B1 LYS 209 HE3 0.05 0.07 0.00 -0.04 2.99 3.06 2gw4B1 LEU 210 H 0.07 0.21 0.17 -0.55 8.37 8.27 2gw4B1 LEU 210 HA 0.12 0.21 1.06 -0.75 4.35 5.00 2gw4B1 LEU 210 HB2 0.08 -0.02 -0.08 -0.04 1.64 1.59 2gw4B1 LEU 210 HB3 0.06 0.01 0.02 -0.04 1.64 1.69 2gw4B1 LEU 210 HG 0.09 0.02 -0.09 -0.04 1.64 1.62 2gw4B1 LEU 210 HD13 0.13 0.04 -0.14 -0.04 0.93 0.91 2gw4B1 LEU 210 HD23 0.07 -0.00 -0.10 -0.04 0.89 0.82 2gw4B1 TYR 211 H 0.18 0.50 0.38 -0.55 8.29 8.80 2gw4B1 TYR 211 HA 0.00 0.12 0.76 -0.75 4.56 4.68 2gw4B1 TYR 211 HB2 0.02 0.05 -0.13 -0.04 3.06 2.95 2gw4B1 TYR 211 HB3 0.04 0.01 0.02 -0.04 2.98 3.01 2gw4B1 TYR 211 HD2 0.03 -0.02 -0.12 -0.04 7.15 7.00 2gw4B1 TYR 211 HE2 0.02 -0.02 -0.09 -0.04 6.85 6.72 2gw4B1 GLU 212 H -0.61 0.28 0.21 -0.55 8.60 7.93 2gw4B1 GLU 212 HA -0.08 0.32 1.00 -0.75 4.29 4.78 2gw4B1 GLU 212 HB2 -0.04 -0.04 -0.13 -0.04 2.09 1.84 2gw4B1 GLU 212 HB3 -0.11 0.02 -0.01 -0.04 1.99 1.84 2gw4B1 GLU 212 HG2 0.03 0.05 -0.20 -0.04 2.34 2.18 2gw4B1 GLU 212 HG3 0.04 -0.09 -0.14 -0.04 2.34 2.11 2gw4B1 HIS 213 H 0.04 0.55 0.30 -0.55 8.41 8.76 2gw4B1 HIS 213 HA -0.12 0.14 0.83 -0.75 4.63 4.72 2gw4B1 HIS 213 HB2 0.06 0.01 -0.07 -0.04 3.26 3.22 2gw4B1 HIS 213 HB3 0.06 -0.02 0.10 -0.04 3.20 3.30 2gw4B1 HIS 213 HD2 -0.00 -0.04 0.04 -0.04 6.97 6.92 2gw4B1 HIS 213 HE1 0.05 -0.01 -0.05 -0.04 7.75 7.69 2gw4B1 ALA 214 H 0.20 0.26 0.16 -0.55 8.40 8.47 2gw4B1 ALA 214 HA -0.18 0.34 0.93 -0.75 4.34 4.67 2gw4B1 ALA 214 HB3 -0.13 0.04 0.01 -0.04 1.41 1.28 2gw4B1 VAL 215 H -0.20 0.55 0.26 -0.55 8.24 8.30 2gw4B1 VAL 215 HA -0.08 0.08 1.04 -0.75 4.13 4.42 2gw4B1 VAL 215 HB -0.09 -0.07 0.10 -0.04 2.12 2.02 2gw4B1 VAL 215 HG13 -0.00 0.03 -0.07 -0.04 0.97 0.89 2gw4B1 VAL 215 HG23 -0.09 -0.02 -0.21 -0.04 0.95 0.60 2gw4B1 ALA 216 H -0.26 0.63 0.24 -0.55 8.40 8.46 2gw4B1 ALA 216 HA -0.25 0.18 0.99 -0.75 4.34 4.50 2gw4B1 ALA 216 HB3 -0.92 -0.01 0.11 -0.04 1.41 0.55 2gw4B1 HIS 217 H -0.22 0.65 0.45 -0.55 8.41 8.74 2gw4B1 HIS 217 HA 0.02 0.13 0.61 -0.75 4.63 4.64 2gw4B1 HIS 217 HB2 0.05 -0.10 0.18 -0.04 3.26 3.36 2gw4B1 HIS 217 HB3 -0.00 0.17 -0.16 -0.04 3.20 3.16 2gw4B1 HIS 217 HD2 -0.05 0.16 -0.12 -0.04 6.97 6.92 2gw4B1 HIS 217 HE1 -0.41 0.01 -0.06 -0.04 7.75 7.25 2gw4B1 SER 218 H 0.33 0.18 0.17 -0.55 8.46 8.60 2gw4B1 SER 218 HA 0.37 0.19 0.92 -0.75 4.49 5.21 2gw4B1 SER 218 HB2 0.26 0.03 0.10 -0.04 3.95 4.30 2gw4B1 SER 218 HB3 0.25 0.04 0.19 -0.04 3.93 4.37 2gw4B1 GLY 219 H 0.80 -0.03 -0.17 -0.55 8.43 8.48 2gw4B1 GLY 219 HA2 -0.04 -0.01 0.25 -0.51 4.01 3.71 2gw4B1 GLY 219 HA3 -0.21 0.10 0.33 -0.51 4.01 3.71 2gw4B1 LEU 220 H -0.09 0.11 0.05 -0.55 8.37 7.89 2gw4B1 LEU 220 HA 0.01 0.10 0.13 -0.75 4.35 3.84 2gw4B1 LEU 220 HB2 -0.01 0.12 -0.20 -0.04 1.64 1.50 2gw4B1 LEU 220 HB3 -0.02 -0.04 0.04 -0.04 1.64 1.58 2gw4B1 LEU 220 HG 0.03 0.16 0.11 -0.04 1.64 1.90 2gw4B1 LEU 220 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 2gw4B1 LEU 220 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87