============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TRP 2 1.040 54.009 72.348 88.300 -99.200 -91.000 TRP6 2 1.020 54.422 74.666 88.252 -99.200 -91.000 TRP 6 1.040 70.483 73.098 91.085 -99.200 -91.000 TRP6 6 1.020 72.108 73.373 89.399 -99.200 -91.000 PHE 12 1.000 67.951 81.278 99.624 -99.200 -91.000 TYR 22 0.840 54.960 74.637 95.211 -99.200 -91.000 TRP 23 1.040 51.768 82.612 98.364 -99.200 -91.000 TRP6 23 1.020 51.987 84.863 97.689 -99.200 -91.000 PHE 24 1.000 59.297 80.075 95.893 -99.200 -91.000 TYR 32 0.840 62.549 77.451 99.151 -99.200 -91.000 PHE 34 1.000 62.762 83.645 100.833 -99.200 -91.000 TYR 45 0.840 66.202 85.647 107.533 -99.200 -91.000 TYR 48 0.840 66.667 87.253 101.014 -99.200 -91.000 HIS 52 0.900 61.613 88.981 98.050 -99.200 -91.000 PHE 53 1.000 60.023 84.233 94.494 -99.200 -91.000 PHE 56 1.000 50.573 82.840 89.154 -99.200 -91.000 TYR 65 0.840 48.144 74.490 84.801 -99.200 -91.000 TYR 68 0.840 51.231 83.349 83.453 -99.200 -91.000 HIS 72 0.900 52.340 89.691 95.311 -99.200 -91.000 PHE 78 1.000 66.231 93.068 90.982 -99.200 -91.000 PHE 108 1.000 64.928 79.557 95.189 -99.200 -91.000 PHE 110 1.000 60.177 77.912 86.313 -99.200 -91.000 PHE 111 1.000 67.137 73.932 85.855 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gxcG1 PRO 92 HA -0.01 0.40 0.34 -0.51 4.44 4.66 1gxcG1 PRO 92 HB2 -0.04 -0.04 0.05 -0.04 2.28 2.21 1gxcG1 PRO 92 HB3 -0.01 -0.06 -0.02 -0.04 2.02 1.90 1gxcG1 PRO 92 HG2 0.04 0.01 0.04 -0.04 2.03 2.08 1gxcG1 PRO 92 HG3 0.02 -0.03 0.01 -0.04 2.03 1.99 1gxcG1 PRO 92 HD2 0.09 -0.01 0.00 -0.04 3.68 3.71 1gxcG1 PRO 92 HD3 0.08 -0.04 0.02 -0.04 3.65 3.67 1gxcG1 TRP 93 H 0.14 0.27 0.18 -0.55 7.97 8.01 1gxcG1 TRP 93 HA 0.00 0.11 0.46 -0.75 4.62 4.44 1gxcG1 TRP 93 HB2 -0.00 -0.08 0.02 -0.04 3.23 3.13 1gxcG1 TRP 93 HB3 0.02 0.04 0.06 -0.04 3.23 3.31 1gxcG1 TRP 93 HD1 0.06 0.04 0.11 -0.04 7.22 7.38 1gxcG1 TRP 93 HE1 0.15 0.26 -0.57 -0.04 10.20 10.00 1gxcG1 TRP 93 HE3 0.04 -0.06 -0.19 -0.04 7.59 7.34 1gxcG1 TRP 93 HZ2 0.23 0.08 -0.21 -0.04 7.44 7.50 1gxcG1 TRP 93 HZ3 0.10 -0.01 -0.16 -0.04 7.13 7.02 1gxcG1 TRP 93 HH2 0.09 -0.04 -0.35 -0.04 7.19 6.85 1gxcG1 ALA 94 H -1.08 0.29 0.08 -0.55 8.40 7.14 1gxcG1 ALA 94 HA -0.35 0.19 0.98 -0.75 4.34 4.40 1gxcG1 ALA 94 HB3 -0.70 -0.01 -0.05 -0.04 1.41 0.62 1gxcG1 ARG 95 H -0.41 0.68 0.37 -0.55 8.46 8.54 1gxcG1 ARG 95 HA -0.24 0.15 1.06 -0.75 4.34 4.56 1gxcG1 ARG 95 HB2 -0.13 0.02 -0.19 -0.04 1.90 1.56 1gxcG1 ARG 95 HB3 0.03 -0.05 0.03 -0.04 1.80 1.77 1gxcG1 ARG 95 HG2 -0.02 0.09 -0.01 -0.04 1.67 1.69 1gxcG1 ARG 95 HG3 -0.08 -0.02 0.04 -0.04 1.67 1.57 1gxcG1 ARG 95 HD2 0.04 -0.03 -0.12 -0.04 3.22 3.07 1gxcG1 ARG 95 HD3 -0.04 -0.01 -0.08 -0.04 3.22 3.04 1gxcG1 LEU 96 H -0.14 0.79 0.35 -0.55 8.37 8.82 1gxcG1 LEU 96 HA -0.16 0.29 1.07 -0.75 4.35 4.80 1gxcG1 LEU 96 HB2 -0.27 -0.04 0.14 -0.04 1.64 1.43 1gxcG1 LEU 96 HB3 -0.46 0.01 -0.09 -0.04 1.64 1.07 1gxcG1 LEU 96 HG -0.17 -0.03 -0.21 -0.04 1.64 1.18 1gxcG1 LEU 96 HD13 -0.89 -0.01 -0.14 -0.04 0.93 -0.15 1gxcG1 LEU 96 HD23 -0.07 0.02 -0.13 -0.04 0.89 0.66 1gxcG1 TRP 97 H -0.00 0.62 0.26 -0.55 7.97 8.31 1gxcG1 TRP 97 HA 0.05 0.08 0.90 -0.75 4.62 4.89 1gxcG1 TRP 97 HB2 0.01 0.00 -0.01 -0.04 3.23 3.20 1gxcG1 TRP 97 HB3 -0.16 -0.04 0.12 -0.04 3.23 3.11 1gxcG1 TRP 97 HD1 0.08 -0.09 0.09 -0.04 7.22 7.26 1gxcG1 TRP 97 HE1 0.06 -0.01 -0.02 -0.04 10.20 10.20 1gxcG1 TRP 97 HE3 0.20 -0.04 -0.07 -0.04 7.59 7.64 1gxcG1 TRP 97 HZ2 0.05 -0.00 -0.04 -0.04 7.44 7.41 1gxcG1 TRP 97 HZ3 0.14 -0.01 -0.05 -0.04 7.13 7.17 1gxcG1 TRP 97 HH2 0.05 -0.00 -0.04 -0.04 7.19 7.16 1gxcG1 ALA 98 H 0.29 0.10 0.07 -0.55 8.40 8.31 1gxcG1 ALA 98 HA 0.02 0.18 0.62 -0.75 4.34 4.41 1gxcG1 ALA 98 HB3 0.19 0.03 -0.18 -0.04 1.41 1.41 1gxcG1 LEU 99 H -0.36 0.79 0.29 -0.55 8.37 8.55 1gxcG1 LEU 99 HA -0.46 0.16 0.71 -0.75 4.35 4.00 1gxcG1 LEU 99 HB2 -0.30 0.06 -0.29 -0.04 1.64 1.07 1gxcG1 LEU 99 HB3 -0.28 -0.02 -0.03 -0.04 1.64 1.27 1gxcG1 LEU 99 HG -0.28 0.07 -0.32 -0.04 1.64 1.07 1gxcG1 LEU 99 HD13 -0.18 -0.03 -0.32 -0.04 0.93 0.35 1gxcG1 LEU 99 HD23 -0.60 0.01 -0.28 -0.04 0.89 -0.03 1gxcG1 GLN 100 H -0.19 0.13 -0.04 -0.55 8.47 7.82 1gxcG1 GLN 100 HA -0.07 0.16 0.92 -0.75 4.36 4.62 1gxcG1 GLN 100 HB2 -0.27 -0.02 0.01 -0.04 2.15 1.83 1gxcG1 GLN 100 HB3 0.13 0.04 -0.11 -0.04 2.02 2.04 1gxcG1 GLN 100 HG2 -0.01 -0.05 0.06 -0.04 2.40 2.36 1gxcG1 GLN 100 HG3 -0.10 0.10 -0.06 -0.04 2.39 2.28 1gxcG1 GLN 100 HE21 0.08 -0.06 -0.05 -0.04 6.97 6.90 1gxcG1 GLN 100 HE22 0.06 0.01 -0.02 -0.04 7.69 7.70 1gxcG1 ASP 101 H 0.01 0.14 0.12 -0.55 8.40 8.12 1gxcG1 ASP 101 HA 0.05 0.06 0.53 -0.75 4.63 4.52 1gxcG1 ASP 101 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 1gxcG1 ASP 101 HB3 0.01 0.01 -0.02 -0.04 2.70 2.66 1gxcG1 GLY 102 H 0.05 0.15 0.15 -0.55 8.43 8.23 1gxcG1 GLY 102 HA2 -0.07 -0.07 0.26 -0.51 4.01 3.62 1gxcG1 GLY 102 HA3 -0.11 0.19 0.70 -0.51 4.01 4.27 1gxcG1 PHE 103 H 0.25 0.39 -0.05 -0.55 8.34 8.37 1gxcG1 PHE 103 HA 0.21 0.15 0.91 -0.75 4.62 5.13 1gxcG1 PHE 103 HB2 -0.02 0.04 0.02 -0.04 3.15 3.15 1gxcG1 PHE 103 HB3 0.33 0.04 0.02 -0.04 3.06 3.41 1gxcG1 PHE 103 HD2 0.18 0.05 -0.23 -0.04 7.28 7.23 1gxcG1 PHE 103 HE2 -0.42 -0.01 -0.13 -0.04 7.38 6.79 1gxcG1 PHE 103 HZ -0.32 -0.02 -0.12 -0.04 7.32 6.82 1gxcG1 ALA 104 H 0.51 0.14 0.12 -0.55 8.40 8.62 1gxcG1 ALA 104 HA 0.23 0.12 0.82 -0.75 4.34 4.77 1gxcG1 ALA 104 HB3 0.16 0.01 0.09 -0.04 1.41 1.62 1gxcG1 ASN 105 H 0.24 0.09 0.17 -0.55 8.53 8.48 1gxcG1 ASN 105 HA 0.31 0.06 0.62 -0.75 4.76 4.99 1gxcG1 ASN 105 HB2 0.18 -0.03 0.12 -0.04 2.88 3.12 1gxcG1 ASN 105 HB3 0.18 0.07 0.11 -0.04 2.79 3.11 1gxcG1 ASN 105 HD21 0.45 0.04 0.05 -0.04 7.03 7.53 1gxcG1 ASN 105 HD22 0.21 0.01 0.05 -0.04 7.74 7.97 1gxcG1 LEU 106 H 0.08 0.65 0.33 -0.55 8.37 8.88 1gxcG1 LEU 106 HA 0.08 0.18 0.88 -0.75 4.35 4.73 1gxcG1 LEU 106 HB2 0.06 0.08 -0.17 -0.04 1.64 1.58 1gxcG1 LEU 106 HB3 -0.18 -0.09 0.05 -0.04 1.64 1.38 1gxcG1 LEU 106 HG -0.33 -0.06 -0.53 -0.04 1.64 0.69 1gxcG1 LEU 106 HD13 -0.02 -0.03 0.02 -0.04 0.93 0.86 1gxcG1 LEU 106 HD23 -0.31 -0.01 -0.14 -0.04 0.89 0.39 1gxcG1 GLU 107 H -0.03 0.22 0.10 -0.55 8.60 8.34 1gxcG1 GLU 107 HA -0.15 0.17 0.98 -0.75 4.29 4.53 1gxcG1 GLU 107 HB2 -0.02 -0.03 0.14 -0.04 2.09 2.14 1gxcG1 GLU 107 HB3 -0.06 0.08 -0.03 -0.04 1.99 1.95 1gxcG1 GLU 107 HG2 -0.04 0.00 -0.11 -0.04 2.34 2.15 1gxcG1 GLU 107 HG3 0.00 -0.01 -0.04 -0.04 2.34 2.25 1gxcG1 CYS 108 H -0.41 0.69 0.24 -0.55 8.50 8.47 1gxcG1 CYS 108 HA -0.59 0.00 0.57 -0.75 4.58 3.81 1gxcG1 CYS 108 HB2 -1.38 -0.10 0.18 -0.04 2.97 1.63 1gxcG1 CYS 108 HB3 -1.03 0.09 -0.09 -0.04 2.97 1.90 1gxcG1 VAL 109 H 0.42 0.06 0.22 -0.55 8.24 8.39 1gxcG1 VAL 109 HA 0.28 0.18 0.96 -0.75 4.13 4.79 1gxcG1 VAL 109 HB 0.26 -0.09 0.21 -0.04 2.12 2.47 1gxcG1 VAL 109 HG13 0.17 0.01 -0.11 -0.04 0.97 1.00 1gxcG1 VAL 109 HG23 0.10 0.03 -0.10 -0.04 0.95 0.95 1gxcG1 ASN 110 H 0.44 0.01 0.18 -0.55 8.53 8.62 1gxcG1 ASN 110 HA 0.18 0.12 0.42 -0.75 4.76 4.73 1gxcG1 ASN 110 HB2 -0.34 0.07 0.12 -0.04 2.88 2.68 1gxcG1 ASN 110 HB3 -0.04 -0.04 0.22 -0.04 2.79 2.89 1gxcG1 ASN 110 HD21 -0.01 0.03 0.08 -0.04 7.03 7.09 1gxcG1 ASN 110 HD22 -0.26 0.06 0.10 -0.04 7.74 7.60 1gxcG1 ASP 111 H 0.05 0.14 0.19 -0.55 8.40 8.23 1gxcG1 ASP 111 HA -0.15 0.17 0.60 -0.75 4.63 4.50 1gxcG1 ASN 112 H -0.02 0.10 -0.26 -0.55 8.53 7.80 1gxcG1 ASN 112 HA 0.24 0.30 0.77 -0.75 4.76 5.31 1gxcG1 ASN 112 HB2 0.02 0.12 -0.16 -0.04 2.88 2.83 1gxcG1 ASN 112 HB3 -0.03 -0.07 -0.08 -0.04 2.79 2.58 1gxcG1 ASN 112 HD21 -0.53 -0.01 -0.27 -0.04 7.03 6.18 1gxcG1 ASN 112 HD22 -0.03 -0.05 -0.36 -0.04 7.74 7.25 1gxcG1 TYR 113 H 0.16 0.61 0.31 -0.55 8.29 8.82 1gxcG1 TYR 113 HA -0.04 0.12 0.89 -0.75 4.56 4.77 1gxcG1 TYR 113 HB2 0.02 0.01 0.05 -0.04 3.06 3.09 1gxcG1 TYR 113 HB3 -0.44 -0.01 -0.02 -0.04 2.98 2.47 1gxcG1 TYR 113 HD2 0.08 0.01 -0.18 -0.04 7.15 7.02 1gxcG1 TYR 113 HE2 0.18 0.18 -0.06 -0.04 6.85 7.11 1gxcG1 TRP 114 H 0.08 0.09 0.25 -0.55 7.97 7.84 1gxcG1 TRP 114 HA -0.02 0.26 1.13 -0.75 4.62 5.23 1gxcG1 TRP 114 HB2 -0.09 -0.11 0.20 -0.04 3.23 3.18 1gxcG1 TRP 114 HB3 -0.08 0.07 -0.05 -0.04 3.23 3.13 1gxcG1 TRP 114 HD1 -0.05 -0.01 -0.08 -0.04 7.22 7.04 1gxcG1 TRP 114 HE1 -0.03 0.01 -0.10 -0.04 10.20 10.04 1gxcG1 TRP 114 HE3 0.05 0.07 -0.12 -0.04 7.59 7.56 1gxcG1 TRP 114 HZ2 -0.05 0.01 -0.10 -0.04 7.44 7.26 1gxcG1 TRP 114 HZ3 0.16 -0.01 -0.29 -0.04 7.13 6.94 1gxcG1 TRP 114 HH2 -0.34 0.02 -0.13 -0.04 7.19 6.70 1gxcG1 PHE 115 H 0.14 0.72 0.38 -0.55 8.34 9.02 1gxcG1 PHE 115 HA -0.11 0.49 1.06 -0.75 4.62 5.31 1gxcG1 PHE 115 HB2 -1.07 -0.09 0.07 -0.04 3.15 2.02 1gxcG1 PHE 115 HB3 0.00 0.01 -0.01 -0.04 3.06 3.02 1gxcG1 PHE 115 HD2 -0.46 0.07 -0.13 -0.04 7.28 6.72 1gxcG1 PHE 115 HE2 -0.53 0.01 -0.13 -0.04 7.38 6.68 1gxcG1 PHE 115 HZ -0.32 0.00 -0.16 -0.04 7.32 6.81 1gxcG1 GLY 116 H -0.70 0.45 0.32 -0.55 8.43 7.95 1gxcG1 GLY 116 HA2 -0.36 -0.00 0.36 -0.51 4.01 3.49 1gxcG1 GLY 116 HA3 -0.08 0.07 0.34 -0.51 4.01 3.84 1gxcG1 ARG 117 H 0.09 0.47 0.33 -0.55 8.46 8.80 1gxcG1 ARG 117 HA 0.15 0.32 0.71 -0.75 4.34 4.76 1gxcG1 ARG 117 HB2 0.09 -0.06 -0.06 -0.04 1.90 1.83 1gxcG1 ARG 117 HB3 0.07 -0.04 -0.05 -0.04 1.80 1.73 1gxcG1 ARG 117 HG2 0.06 0.11 0.03 -0.04 1.67 1.83 1gxcG1 ARG 117 HG3 0.30 -0.11 -0.08 -0.04 1.67 1.74 1gxcG1 ARG 117 HD2 -0.41 -0.07 -0.06 -0.04 3.22 2.64 1gxcG1 ARG 117 HD3 -0.68 0.17 -0.01 -0.04 3.22 2.65 1gxcG1 ASP 118 H -0.00 0.15 0.25 -0.55 8.40 8.26 1gxcG1 ASP 118 HA -0.01 0.01 0.42 -0.75 4.63 4.29 1gxcG1 ASP 118 HB2 -0.05 -0.09 0.09 -0.04 2.71 2.62 1gxcG1 ASP 118 HB3 -0.09 0.07 -0.07 -0.04 2.70 2.56 1gxcG1 LYS 119 H -0.02 0.11 0.18 -0.55 8.42 8.14 1gxcG1 LYS 119 HA -0.02 0.24 0.56 -0.75 4.32 4.34 1gxcG1 LYS 119 HB2 -0.00 -0.02 0.16 -0.04 1.87 1.96 1gxcG1 LYS 119 HB3 -0.02 -0.02 0.03 -0.04 1.79 1.74 1gxcG1 LYS 119 HG2 0.00 0.06 0.05 -0.04 1.46 1.53 1gxcG1 LYS 119 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 1gxcG1 LYS 119 HD2 -0.01 -0.03 0.06 -0.04 1.69 1.67 1gxcG1 LYS 119 HD3 -0.02 -0.03 0.15 -0.04 1.68 1.75 1gxcG1 LYS 119 HE2 -0.02 0.01 0.16 -0.04 2.99 3.10 1gxcG1 LYS 119 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 1gxcG1 SER 120 H -0.07 -0.04 -0.44 -0.55 8.46 7.37 1gxcG1 SER 120 HA -0.07 0.11 0.36 -0.75 4.49 4.14 1gxcG1 SER 120 HB2 -0.14 0.02 0.09 -0.04 3.95 3.87 1gxcG1 SER 120 HB3 -0.10 -0.05 0.03 -0.04 3.93 3.77 1gxcG1 CYS 121 H -0.05 0.14 -1.48 -0.55 8.50 6.55 1gxcG1 CYS 121 HA -0.00 0.03 0.71 -0.75 4.58 4.56 1gxcG1 CYS 121 HB2 -0.06 0.18 -0.24 -0.04 2.97 2.81 1gxcG1 CYS 121 HB3 -0.03 0.19 -0.23 -0.04 2.97 2.86 1gxcG1 GLU 122 H 0.06 0.02 0.20 -0.55 8.60 8.33 1gxcG1 GLU 122 HA 0.02 0.14 0.58 -0.75 4.29 4.27 1gxcG1 GLU 122 HB2 0.05 -0.17 0.30 -0.04 2.09 2.23 1gxcG1 GLU 122 HB3 0.12 0.02 0.09 -0.04 1.99 2.18 1gxcG1 GLU 122 HG2 -0.12 0.05 0.13 -0.04 2.34 2.37 1gxcG1 GLU 122 HG3 0.01 0.08 0.02 -0.04 2.34 2.40 1gxcG1 TYR 123 H -0.10 0.22 0.18 -0.55 8.29 8.05 1gxcG1 TYR 123 HA 0.00 0.11 0.74 -0.75 4.56 4.66 1gxcG1 TYR 123 HB2 -0.42 -0.05 0.05 -0.04 3.06 2.60 1gxcG1 TYR 123 HB3 -0.56 -0.04 0.13 -0.04 2.98 2.48 1gxcG1 TYR 123 HD2 0.34 -0.05 -0.16 -0.04 7.15 7.24 1gxcG1 TYR 123 HE2 0.66 0.09 -0.16 -0.04 6.85 7.39 1gxcG1 CYS 124 H -0.18 0.19 0.02 -0.55 8.50 7.98 1gxcG1 CYS 124 HA -0.10 0.27 1.24 -0.75 4.58 5.23 1gxcG1 CYS 124 HB2 -0.04 0.07 -0.32 -0.04 2.97 2.64 1gxcG1 CYS 124 HB3 -0.02 -0.10 0.00 -0.04 2.97 2.81 1gxcG1 PHE 125 H -0.24 0.28 0.12 -0.55 8.34 7.94 1gxcG1 PHE 125 HA 0.11 -0.05 0.46 -0.75 4.62 4.38 1gxcG1 PHE 125 HB2 0.25 0.03 0.01 -0.04 3.15 3.40 1gxcG1 PHE 125 HB3 0.35 -0.01 0.02 -0.04 3.06 3.38 1gxcG1 PHE 125 HD2 0.37 0.03 -0.12 -0.04 7.28 7.52 1gxcG1 PHE 125 HE2 0.37 -0.03 -0.10 -0.04 7.38 7.58 1gxcG1 PHE 125 HZ 0.30 -0.02 -0.17 -0.04 7.32 7.39 1gxcG1 ASP 126 H 0.11 -0.27 0.46 -0.55 8.40 8.15 1gxcG1 ASP 126 HA 0.17 0.03 0.42 -0.75 4.63 4.49 1gxcG1 ASP 126 HB2 0.07 -0.09 0.12 -0.04 2.71 2.77 1gxcG1 ASP 126 HB3 0.13 0.25 -0.26 -0.04 2.70 2.78 1gxcG1 GLU 127 H -0.01 -0.16 0.30 -0.55 8.60 8.18 1gxcG1 GLU 127 HA -0.04 0.12 0.55 -0.75 4.29 4.18 1gxcG1 GLU 127 HB2 -0.05 0.02 0.17 -0.04 2.09 2.18 1gxcG1 GLU 127 HB3 -0.09 0.01 0.08 -0.04 1.99 1.95 1gxcG1 GLU 127 HG2 -0.03 0.06 0.10 -0.04 2.34 2.43 1gxcG1 GLU 127 HG3 -0.02 -0.01 -0.01 -0.04 2.34 2.26 1gxcG1 PRO 128 HA -0.08 0.10 0.27 -0.51 4.44 4.22 1gxcG1 PRO 128 HB2 -0.04 -0.29 0.22 -0.04 2.28 2.13 1gxcG1 PRO 128 HB3 -0.04 0.08 0.11 -0.04 2.02 2.12 1gxcG1 PRO 128 HG2 -0.03 0.03 0.12 -0.04 2.03 2.11 1gxcG1 PRO 128 HG3 -0.03 0.09 0.13 -0.04 2.03 2.18 1gxcG1 PRO 128 HD2 -0.03 0.05 0.21 -0.04 3.68 3.87 1gxcG1 PRO 128 HD3 -0.03 0.22 0.28 -0.04 3.65 4.07 1gxcG1 LEU 129 H -0.06 0.10 0.02 -0.55 8.37 7.88 1gxcG1 LEU 129 HA -0.06 0.03 0.30 -0.75 4.35 3.87 1gxcG1 LEU 129 HB2 -0.04 -0.00 0.07 -0.04 1.64 1.63 1gxcG1 LEU 129 HB3 -0.06 -0.09 -0.04 -0.04 1.64 1.41 1gxcG1 LEU 129 HG -0.04 0.05 -0.13 -0.04 1.64 1.49 1gxcG1 LEU 129 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.79 1gxcG1 LEU 129 HD23 -0.06 0.03 -0.40 -0.04 0.89 0.42 1gxcG1 LEU 130 H -0.13 0.01 -0.45 -0.55 8.37 7.25 1gxcG1 LEU 130 HA -0.12 -0.01 0.26 -0.75 4.35 3.72 1gxcG1 LEU 130 HB2 -0.20 -0.02 0.12 -0.04 1.64 1.49 1gxcG1 LEU 130 HB3 -0.26 -0.10 0.19 -0.04 1.64 1.43 1gxcG1 LEU 130 HG 0.01 -0.07 -0.13 -0.04 1.64 1.42 1gxcG1 LEU 130 HD13 -0.28 0.01 -0.05 -0.04 0.93 0.56 1gxcG1 LEU 130 HD23 -0.11 0.01 -0.01 -0.04 0.89 0.75 1gxcG1 LYS 131 H -0.54 0.25 0.02 -0.55 8.42 7.60 1gxcG1 LYS 131 HA -2.04 -0.06 0.31 -0.75 4.32 1.77 1gxcG1 LYS 131 HB2 -0.27 0.15 -0.04 -0.04 1.87 1.66 1gxcG1 LYS 131 HB3 -0.27 -0.06 -0.03 -0.04 1.79 1.39 1gxcG1 LYS 131 HG2 -0.41 -0.05 0.00 -0.04 1.46 0.96 1gxcG1 LYS 131 HG3 -0.43 0.07 -0.04 -0.04 1.46 1.02 1gxcG1 LYS 131 HD2 -0.11 0.01 -0.08 -0.04 1.69 1.47 1gxcG1 LYS 131 HD3 -0.09 -0.07 -0.04 -0.04 1.68 1.45 1gxcG1 LYS 131 HE2 0.04 -0.05 -0.01 -0.04 2.99 2.93 1gxcG1 LYS 131 HE3 0.01 0.08 0.02 -0.04 2.99 3.06 1gxcG1 ARG 132 H -0.16 0.14 -0.16 -0.55 8.46 7.72 1gxcG1 ARG 132 HA -0.04 -0.06 0.60 -0.75 4.34 4.08 1gxcG1 ARG 132 HB2 -0.03 -0.04 0.16 -0.04 1.90 1.94 1gxcG1 ARG 132 HB3 -0.05 -0.05 0.10 -0.04 1.80 1.75 1gxcG1 ARG 132 HG2 -0.08 -0.02 0.01 -0.04 1.67 1.54 1gxcG1 ARG 132 HG3 -0.06 0.16 0.17 -0.04 1.67 1.89 1gxcG1 ARG 132 HD2 -0.04 -0.02 0.02 -0.04 3.22 3.14 1gxcG1 ARG 132 HD3 -0.03 -0.02 0.06 -0.04 3.22 3.19 1gxcG1 THR 133 H 0.00 0.24 0.29 -0.55 8.28 8.27 1gxcG1 THR 133 HA -0.02 0.23 0.82 -0.75 4.39 4.67 1gxcG1 THR 133 HB -0.01 -0.10 0.15 -0.04 4.32 4.32 1gxcG1 THR 133 HG23 -0.04 0.19 -0.17 -0.04 1.22 1.16 1gxcG1 ASP 134 H 0.04 0.17 0.17 -0.55 8.40 8.23 1gxcG1 ASP 134 HA 0.01 0.07 0.41 -0.75 4.63 4.37 1gxcG1 ASP 134 HB2 -0.02 0.21 0.49 -0.04 2.71 3.35 1gxcG1 ASP 134 HB3 -0.01 0.00 0.06 -0.04 2.70 2.70 1gxcG1 LYS 135 H -0.04 0.79 -0.10 -0.55 8.42 8.52 1gxcG1 LYS 135 HA -0.14 0.06 0.33 -0.75 4.32 3.81 1gxcG1 LYS 135 HB2 -0.05 0.12 0.13 -0.04 1.87 2.03 1gxcG1 LYS 135 HB3 -0.09 0.00 -0.07 -0.04 1.79 1.59 1gxcG1 LYS 135 HG2 -0.09 -0.02 -0.03 -0.04 1.46 1.28 1gxcG1 LYS 135 HG3 -0.04 -0.00 0.03 -0.04 1.46 1.41 1gxcG1 LYS 135 HD2 0.09 0.01 -0.07 -0.04 1.69 1.68 1gxcG1 LYS 135 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.67 1gxcG1 LYS 135 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1gxcG1 LYS 135 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 1gxcG1 TYR 136 H -0.04 0.09 -0.50 -0.55 8.29 7.29 1gxcG1 TYR 136 HA -0.58 0.04 0.33 -0.75 4.56 3.60 1gxcG1 TYR 136 HB2 -0.08 0.01 -0.16 -0.04 3.06 2.79 1gxcG1 TYR 136 HB3 -0.09 -0.03 -0.03 -0.04 2.98 2.80 1gxcG1 TYR 136 HD2 0.06 -0.02 -0.07 -0.04 7.15 7.07 1gxcG1 TYR 136 HE2 0.11 0.05 -0.16 -0.04 6.85 6.80 1gxcG1 ARG 137 H -0.05 0.27 -0.49 -0.55 8.46 7.63 1gxcG1 ARG 137 HA -0.16 0.07 0.38 -0.75 4.34 3.88 1gxcG1 ARG 137 HB2 -0.02 0.22 0.17 -0.04 1.90 2.23 1gxcG1 ARG 137 HB3 -0.01 -0.03 0.15 -0.04 1.80 1.86 1gxcG1 ARG 137 HG2 0.11 0.01 -0.01 -0.04 1.67 1.74 1gxcG1 ARG 137 HG3 0.08 -0.16 0.12 -0.04 1.67 1.67 1gxcG1 ARG 137 HD2 0.04 -0.02 0.05 -0.04 3.22 3.24 1gxcG1 ARG 137 HD3 0.03 0.02 0.06 -0.04 3.22 3.28 1gxcG1 THR 138 H -0.30 0.53 -0.52 -0.55 8.28 7.45 1gxcG1 THR 138 HA 0.02 0.16 0.87 -0.75 4.39 4.69 1gxcG1 THR 138 HB 0.07 -0.08 0.13 -0.04 4.32 4.39 1gxcG1 THR 138 HG23 -0.04 0.02 -0.11 -0.04 1.22 1.04 1gxcG1 TYR 139 H -0.11 0.44 -0.14 -0.55 8.29 7.92 1gxcG1 TYR 139 HA 0.31 -0.01 0.66 -0.75 4.56 4.77 1gxcG1 TYR 139 HB2 0.05 0.19 0.13 -0.04 3.06 3.39 1gxcG1 TYR 139 HB3 0.39 -0.09 0.03 -0.04 2.98 3.27 1gxcG1 TYR 139 HD2 -0.01 -0.01 -0.15 -0.04 7.15 6.95 1gxcG1 TYR 139 HE2 0.01 0.01 -0.15 -0.04 6.85 6.68 1gxcG1 SER 140 H 1.02 0.04 0.13 -0.55 8.46 9.10 1gxcG1 SER 140 HA 0.19 0.21 0.57 -0.75 4.49 4.71 1gxcG1 SER 140 HB2 0.24 -0.02 -0.15 -0.04 3.95 3.98 1gxcG1 SER 140 HB3 0.14 0.01 -0.03 -0.04 3.93 4.01 1gxcG1 LYS 141 H 0.09 0.22 0.16 -0.55 8.42 8.33 1gxcG1 LYS 141 HA 0.05 -0.04 0.58 -0.75 4.32 4.16 1gxcG1 LYS 141 HB2 0.00 0.03 0.14 -0.04 1.87 2.01 1gxcG1 LYS 141 HB3 -0.02 -0.00 0.06 -0.04 1.79 1.79 1gxcG1 LYS 141 HG2 0.02 0.03 0.05 -0.04 1.46 1.53 1gxcG1 LYS 141 HG3 0.03 0.03 0.11 -0.04 1.46 1.59 1gxcG1 LYS 141 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.64 1gxcG1 LYS 141 HD3 0.00 0.05 0.02 -0.04 1.68 1.71 1gxcG1 LYS 141 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.96 1gxcG1 LYS 141 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 1gxcG1 LYS 142 H 0.06 0.18 -0.14 -0.55 8.42 7.97 1gxcG1 LYS 142 HA 0.05 0.19 0.64 -0.75 4.32 4.44 1gxcG1 LYS 142 HB2 -0.08 -0.01 0.11 -0.04 1.87 1.85 1gxcG1 LYS 142 HB3 -0.09 0.04 -0.04 -0.04 1.79 1.66 1gxcG1 LYS 142 HG2 -0.42 0.07 -0.10 -0.04 1.46 0.97 1gxcG1 LYS 142 HG3 -0.24 -0.07 -0.23 -0.04 1.46 0.88 1gxcG1 LYS 142 HD2 -0.44 -0.00 -0.05 -0.04 1.69 1.16 1gxcG1 LYS 142 HD3 -1.26 0.01 -0.08 -0.04 1.68 0.31 1gxcG1 LYS 142 HE2 -0.67 0.06 -0.09 -0.04 2.99 2.24 1gxcG1 LYS 142 HE3 -0.36 -0.03 -0.07 -0.04 2.99 2.49 1gxcG1 HIS 143 H 0.32 0.48 0.21 -0.55 8.41 8.87 1gxcG1 HIS 143 HA 0.31 0.01 0.52 -0.75 4.63 4.72 1gxcG1 HIS 143 HB2 0.43 0.03 0.09 -0.04 3.26 3.77 1gxcG1 HIS 143 HB3 0.55 0.11 0.05 -0.04 3.20 3.88 1gxcG1 HIS 143 HD2 0.45 0.02 -0.22 -0.04 6.97 7.17 1gxcG1 HIS 143 HE1 0.28 0.16 0.07 -0.04 7.75 8.21 1gxcG1 PHE 144 H 0.39 0.54 0.31 -0.55 8.34 9.03 1gxcG1 PHE 144 HA 0.33 0.10 0.53 -0.75 4.62 4.83 1gxcG1 PHE 144 HB2 0.08 0.19 0.18 -0.04 3.15 3.57 1gxcG1 PHE 144 HB3 0.23 -0.03 -0.10 -0.04 3.06 3.11 1gxcG1 PHE 144 HD2 0.21 0.02 -0.24 -0.04 7.28 7.22 1gxcG1 PHE 144 HE2 -0.24 0.01 -0.18 -0.04 7.38 6.92 1gxcG1 PHE 144 HZ -0.73 0.00 -0.16 -0.04 7.32 6.39 1gxcG1 ARG 145 H 0.22 0.49 0.33 -0.55 8.46 8.95 1gxcG1 ARG 145 HA -0.09 0.21 0.95 -0.75 4.34 4.65 1gxcG1 ARG 145 HB2 -0.83 0.09 0.07 -0.04 1.90 1.19 1gxcG1 ARG 145 HB3 -1.95 -0.03 -0.10 -0.04 1.80 -0.32 1gxcG1 ARG 145 HG2 -0.14 -0.01 0.00 -0.04 1.67 1.49 1gxcG1 ARG 145 HG3 0.11 -0.02 -0.25 -0.04 1.67 1.47 1gxcG1 ARG 145 HD2 -0.74 0.01 -0.14 -0.04 3.22 2.31 1gxcG1 ARG 145 HD3 -0.91 -0.00 -0.13 -0.04 3.22 2.13 1gxcG1 ILE 146 H 0.17 0.51 0.33 -0.55 8.25 8.71 1gxcG1 ILE 146 HA 0.01 0.29 1.01 -0.75 4.18 4.74 1gxcG1 ILE 146 HB 0.35 -0.08 0.09 -0.04 1.89 2.21 1gxcG1 ILE 146 HG12 -0.05 0.12 0.02 -0.04 1.49 1.53 1gxcG1 ILE 146 HG13 0.24 -0.10 -0.35 -0.04 1.21 0.95 1gxcG1 ILE 146 HG23 0.14 0.03 -0.15 -0.04 0.93 0.91 1gxcG1 ILE 146 HD13 -0.14 -0.01 -0.14 -0.04 0.88 0.55 1gxcG1 PHE 147 H -0.33 0.47 0.22 -0.55 8.34 8.15 1gxcG1 PHE 147 HA 0.18 0.18 0.74 -0.75 4.62 4.96 1gxcG1 PHE 147 HB2 -0.06 0.16 0.13 -0.04 3.15 3.34 1gxcG1 PHE 147 HB3 -0.06 -0.08 -0.12 -0.04 3.06 2.75 1gxcG1 PHE 147 HD2 -0.11 -0.01 -0.49 -0.04 7.28 6.63 1gxcG1 PHE 147 HE2 -0.23 0.00 -0.20 -0.04 7.38 6.91 1gxcG1 PHE 147 HZ -0.10 0.01 -0.16 -0.04 7.32 7.03 1gxcG1 ARG 148 H -0.09 0.58 0.30 -0.55 8.46 8.69 1gxcG1 ARG 148 HA -0.37 0.21 0.78 -0.75 4.34 4.21 1gxcG1 ARG 148 HB2 -0.83 -0.01 0.26 -0.04 1.90 1.28 1gxcG1 ARG 148 HB3 -1.90 -0.04 -0.05 -0.04 1.80 -0.23 1gxcG1 ARG 148 HG2 -1.50 0.05 -0.08 -0.04 1.67 0.10 1gxcG1 ARG 148 HG3 -2.73 -0.04 -0.11 -0.04 1.67 -1.25 1gxcG1 ARG 148 HD2 -3.33 0.06 -0.07 -0.04 3.22 -0.17 1gxcG1 ARG 148 HD3 -1.29 -0.04 -0.01 -0.04 3.22 1.84 1gxcG1 GLU 149 H 0.09 0.61 0.09 -0.55 8.60 8.84 1gxcG1 GLU 149 HA 0.22 0.08 0.90 -0.75 4.29 4.74 1gxcG1 GLU 149 HB2 0.27 -0.02 -0.32 -0.04 2.09 1.98 1gxcG1 GLU 149 HB3 -0.26 0.04 0.06 -0.04 1.99 1.79 1gxcG1 GLU 149 HG2 -0.05 -0.02 -0.20 -0.04 2.34 2.03 1gxcG1 GLU 149 HG3 -0.01 -0.00 -0.04 -0.04 2.34 2.24 1gxcG1 VAL 150 H 0.25 0.12 0.00 -0.55 8.24 8.06 1gxcG1 VAL 150 HA 0.15 -0.04 0.12 -0.75 4.13 3.60 1gxcG1 VAL 150 HB -0.04 -0.10 0.09 -0.04 2.12 2.03 1gxcG1 VAL 150 HG13 -0.28 0.02 0.01 -0.04 0.97 0.68 1gxcG1 VAL 150 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.81 1gxcG1 GLY 151 H 0.02 0.05 0.01 -0.55 8.43 7.97 1gxcG1 GLY 151 HA2 0.06 0.06 0.35 -0.51 4.01 3.97 1gxcG1 GLY 151 HA3 0.10 0.27 0.84 -0.51 4.01 4.71 1gxcG1 PRO 152 HA 0.01 0.06 0.37 -0.51 4.44 4.38 1gxcG1 PRO 152 HB2 0.03 -0.05 0.13 -0.04 2.28 2.35 1gxcG1 PRO 152 HB3 0.02 0.06 0.09 -0.04 2.02 2.16 1gxcG1 PRO 152 HG2 0.04 0.07 0.10 -0.04 2.03 2.20 1gxcG1 PRO 152 HG3 0.03 0.06 0.12 -0.04 2.03 2.20 1gxcG1 PRO 152 HD2 0.07 0.18 0.22 -0.04 3.68 4.11 1gxcG1 PRO 152 HD3 0.04 0.13 0.19 -0.04 3.65 3.97 1gxcG1 LYS 153 H 0.03 0.11 -0.12 -0.55 8.42 7.88 1gxcG1 LYS 153 HA 0.01 0.13 0.53 -0.75 4.32 4.24 1gxcG1 LYS 153 HB2 0.02 -0.01 0.09 -0.04 1.87 1.93 1gxcG1 LYS 153 HB3 0.01 0.04 0.14 -0.04 1.79 1.95 1gxcG1 LYS 153 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 1gxcG1 LYS 153 HG3 0.02 0.03 0.02 -0.04 1.46 1.49 1gxcG1 LYS 153 HD2 0.01 0.05 -0.03 -0.04 1.69 1.68 1gxcG1 LYS 153 HD3 0.01 -0.10 -0.25 -0.04 1.68 1.31 1gxcG1 LYS 153 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1gxcG1 LYS 153 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1gxcG1 ASN 154 H 0.00 0.40 -0.67 -0.55 8.53 7.72 1gxcG1 ASN 154 HA -0.02 -0.07 0.22 -0.75 4.76 4.13 1gxcG1 ASN 154 HB2 -0.01 0.00 -0.14 -0.04 2.88 2.69 1gxcG1 ASN 154 HB3 -0.03 -0.02 0.22 -0.04 2.79 2.92 1gxcG1 ASN 154 HD21 -0.06 -0.02 0.02 -0.04 7.03 6.93 1gxcG1 ASN 154 HD22 -0.06 0.00 0.04 -0.04 7.74 7.69 1gxcG1 SER 155 H 0.04 0.12 -0.78 -0.55 8.46 7.29 1gxcG1 SER 155 HA 0.05 0.13 0.69 -0.75 4.49 4.61 1gxcG1 SER 155 HB2 0.07 -0.01 -0.14 -0.04 3.95 3.83 1gxcG1 SER 155 HB3 0.04 0.08 -0.04 -0.04 3.93 3.97 1gxcG1 TYR 156 H 0.15 0.21 -0.03 -0.55 8.29 8.06 1gxcG1 TYR 156 HA 0.00 -0.07 0.29 -0.75 4.56 4.04 1gxcG1 TYR 156 HB2 -0.02 0.03 0.12 -0.04 3.06 3.15 1gxcG1 TYR 156 HB3 -0.03 -0.00 0.14 -0.04 2.98 3.05 1gxcG1 TYR 156 HD2 -0.08 0.04 -0.09 -0.04 7.15 6.99 1gxcG1 TYR 156 HE2 -0.14 0.07 -0.20 -0.04 6.85 6.54 1gxcG1 ILE 157 H 0.25 0.73 0.27 -0.55 8.25 8.95 1gxcG1 ILE 157 HA 0.10 0.02 0.59 -0.75 4.18 4.13 1gxcG1 ILE 157 HB 0.41 0.19 0.19 -0.04 1.89 2.64 1gxcG1 ILE 157 HG12 0.07 -0.11 -0.05 -0.04 1.49 1.36 1gxcG1 ILE 157 HG13 0.13 0.41 0.07 -0.04 1.21 1.78 1gxcG1 ILE 157 HG23 -0.24 -0.01 0.03 -0.04 0.93 0.66 1gxcG1 ILE 157 HD13 0.08 -0.04 0.06 -0.04 0.88 0.93 1gxcG1 ALA 158 H -0.03 0.08 0.20 -0.55 8.40 8.11 1gxcG1 ALA 158 HA 0.07 0.19 0.90 -0.75 4.34 4.74 1gxcG1 ALA 158 HB3 0.13 0.01 0.15 -0.04 1.41 1.66 1gxcG1 TYR 159 H -0.12 0.45 0.38 -0.55 8.29 8.45 1gxcG1 TYR 159 HA -0.27 0.10 1.04 -0.75 4.56 4.68 1gxcG1 TYR 159 HB2 -1.36 0.01 -0.03 -0.04 3.06 1.64 1gxcG1 TYR 159 HB3 -0.49 0.00 -0.04 -0.04 2.98 2.42 1gxcG1 TYR 159 HD2 -0.12 0.00 -0.31 -0.04 7.15 6.68 1gxcG1 TYR 159 HE2 0.02 0.03 -0.11 -0.04 6.85 6.75 1gxcG1 ILE 160 H -0.15 0.82 0.33 -0.55 8.25 8.70 1gxcG1 ILE 160 HA -0.12 0.21 0.91 -0.75 4.18 4.42 1gxcG1 ILE 160 HB -0.26 -0.04 -0.12 -0.04 1.89 1.42 1gxcG1 ILE 160 HG12 -0.11 -0.04 -0.24 -0.04 1.49 1.06 1gxcG1 ILE 160 HG13 0.00 0.06 0.02 -0.04 1.21 1.26 1gxcG1 ILE 160 HG23 -0.17 0.05 -0.10 -0.04 0.93 0.67 1gxcG1 ILE 160 HD13 -0.36 -0.02 -0.16 -0.04 0.88 0.30 1gxcG1 GLU 161 H 0.08 0.49 0.28 -0.55 8.60 8.91 1gxcG1 GLU 161 HA -0.02 0.21 0.94 -0.75 4.29 4.67 1gxcG1 GLU 161 HB2 0.21 0.01 -0.19 -0.04 2.09 2.09 1gxcG1 GLU 161 HB3 0.12 -0.06 0.02 -0.04 1.99 2.02 1gxcG1 GLU 161 HG2 -0.40 0.01 -0.40 -0.04 2.34 1.52 1gxcG1 GLU 161 HG3 -0.04 0.06 -0.17 -0.04 2.34 2.15 1gxcG1 ASP 162 H -0.10 0.41 0.01 -0.55 8.40 8.17 1gxcG1 ASP 162 HA 0.06 0.09 0.86 -0.75 4.63 4.89 1gxcG1 ASP 162 HB2 -0.10 -0.01 0.05 -0.04 2.71 2.60 1gxcG1 ASP 162 HB3 -0.10 0.42 0.01 -0.04 2.70 3.00 1gxcG1 HIS 163 H 0.21 0.58 0.35 -0.55 8.41 9.01 1gxcG1 HIS 163 HA 0.09 0.08 0.90 -0.75 4.63 4.95 1gxcG1 HIS 163 HB2 0.33 0.03 -0.23 -0.04 3.26 3.35 1gxcG1 HIS 163 HB3 0.18 0.01 0.15 -0.04 3.20 3.50 1gxcG1 HIS 163 HD2 0.40 -0.05 -0.23 -0.04 6.97 7.05 1gxcG1 HIS 163 HE1 0.15 0.03 -0.06 -0.04 7.75 7.82 1gxcG1 SER 164 H -0.02 -0.02 0.04 -0.55 8.46 7.91 1gxcG1 SER 164 HA -0.06 0.22 0.90 -0.75 4.49 4.79 1gxcG1 SER 164 HB2 -0.83 -0.07 0.15 -0.04 3.95 3.16 1gxcG1 SER 164 HB3 -0.93 0.17 0.14 -0.04 3.93 3.27 1gxcG1 GLY 165 H 0.00 0.12 0.21 -0.55 8.43 8.22 1gxcG1 GLY 165 HA2 0.02 0.14 0.53 -0.51 4.01 4.19 1gxcG1 GLY 165 HA3 0.04 0.06 0.38 -0.51 4.01 3.98 1gxcG1 ASN 166 H 0.09 0.07 0.07 -0.55 8.53 8.22 1gxcG1 ASN 166 HA 0.09 0.17 0.52 -0.75 4.76 4.79 1gxcG1 ASN 166 HB2 0.23 0.07 0.16 -0.04 2.88 3.29 1gxcG1 ASN 166 HB3 0.18 0.01 0.15 -0.04 2.79 3.09 1gxcG1 ASN 166 HD21 0.08 -0.02 0.08 -0.04 7.03 7.12 1gxcG1 ASN 166 HD22 0.15 0.52 0.23 -0.04 7.74 8.60 1gxcG1 GLY 167 H -0.01 -0.10 -0.48 -0.55 8.43 7.30 1gxcG1 GLY 167 HA2 -0.11 -0.01 0.24 -0.51 4.01 3.61 1gxcG1 GLY 167 HA3 -0.10 0.28 0.59 -0.51 4.01 4.27 1gxcG1 THR 168 H -0.34 0.16 0.17 -0.55 8.28 7.72 1gxcG1 THR 168 HA 0.08 0.32 0.97 -0.75 4.39 5.01 1gxcG1 THR 168 HB -0.17 -0.06 0.02 -0.04 4.32 4.07 1gxcG1 THR 168 HG23 -0.34 0.03 -0.07 -0.04 1.22 0.79 1gxcG1 PHE 169 H 0.14 0.64 0.18 -0.55 8.34 8.74 1gxcG1 PHE 169 HA -0.07 0.17 0.74 -0.75 4.62 4.71 1gxcG1 PHE 169 HB2 -0.07 -0.00 -0.16 -0.04 3.15 2.88 1gxcG1 PHE 169 HB3 -0.06 0.01 -0.48 -0.04 3.06 2.49 1gxcG1 PHE 169 HD2 -0.03 0.06 -0.48 -0.04 7.28 6.79 1gxcG1 PHE 169 HE2 0.01 0.07 -0.40 -0.04 7.38 7.03 1gxcG1 PHE 169 HZ 0.01 0.19 -0.13 -0.04 7.32 7.35 1gxcG1 VAL 170 H -0.03 0.54 -0.06 -0.55 8.24 8.14 1gxcG1 VAL 170 HA -0.07 0.24 0.84 -0.75 4.13 4.39 1gxcG1 VAL 170 HB -0.07 0.14 0.12 -0.04 2.12 2.27 1gxcG1 VAL 170 HG13 -0.08 0.00 -0.08 -0.04 0.97 0.77 1gxcG1 VAL 170 HG23 -0.16 -0.01 -0.16 -0.04 0.95 0.58 1gxcG1 ASN 171 H -0.03 0.64 0.27 -0.55 8.53 8.86 1gxcG1 ASN 171 HA -0.02 0.03 0.39 -0.75 4.76 4.41 1gxcG1 ASN 171 HB2 -0.01 0.17 -0.04 -0.04 2.88 2.96 1gxcG1 ASN 171 HB3 -0.01 0.03 0.22 -0.04 2.79 2.99 1gxcG1 ASN 171 HD21 0.00 0.13 0.20 -0.04 7.03 7.32 1gxcG1 ASN 171 HD22 -0.01 0.06 0.15 -0.04 7.74 7.91 1gxcG1 THR 172 H 0.02 0.13 -0.38 -0.55 8.28 7.50 1gxcG1 THR 172 HA -0.02 0.11 0.27 -0.75 4.39 4.00 1gxcG1 THR 172 HB -0.01 0.20 -0.73 -0.04 4.32 3.74 1gxcG1 THR 172 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.10 1gxcG1 GLU 173 H 0.05 0.52 -0.94 -0.55 8.60 7.68 1gxcG1 GLU 173 HA 0.10 0.11 0.92 -0.75 4.29 4.67 1gxcG1 GLU 173 HB2 0.01 0.13 0.11 -0.04 2.09 2.31 1gxcG1 GLU 173 HB3 0.00 0.03 0.07 -0.04 1.99 2.05 1gxcG1 GLU 173 HG2 0.03 -0.02 0.02 -0.04 2.34 2.33 1gxcG1 GLU 173 HG3 0.02 0.00 -0.05 -0.04 2.34 2.27 1gxcG1 LEU 174 H 0.24 0.16 0.04 -0.55 8.37 8.27 1gxcG1 LEU 174 HA -0.62 0.01 0.34 -0.75 4.35 3.33 1gxcG1 LEU 174 HB2 -0.35 -0.02 0.02 -0.04 1.64 1.24 1gxcG1 LEU 174 HB3 -0.03 0.01 0.08 -0.04 1.64 1.66 1gxcG1 LEU 174 HG -0.17 0.13 -0.70 -0.04 1.64 0.86 1gxcG1 LEU 174 HD13 -0.46 -0.01 0.00 -0.04 0.93 0.43 1gxcG1 LEU 174 HD23 -0.06 -0.00 -0.06 -0.04 0.89 0.73 1gxcG1 VAL 175 H -0.33 0.60 0.38 -0.55 8.24 8.34 1gxcG1 VAL 175 HA -0.11 0.16 0.63 -0.75 4.13 4.05 1gxcG1 VAL 175 HB -0.17 -0.28 0.22 -0.04 2.12 1.85 1gxcG1 VAL 175 HG13 -0.09 0.05 -0.04 -0.04 0.97 0.85 1gxcG1 VAL 175 HG23 -0.16 -0.01 -0.10 -0.04 0.95 0.64 1gxcG1 GLY 176 H -0.18 -0.11 0.09 -0.55 8.43 7.69 1gxcG1 GLY 176 HA2 -0.10 -0.05 0.35 -0.51 4.01 3.69 1gxcG1 GLY 176 HA3 -0.07 0.29 0.84 -0.51 4.01 4.56 1gxcG1 LYS 177 H -0.05 0.15 0.15 -0.55 8.42 8.12 1gxcG1 LYS 177 HA -0.04 0.09 0.38 -0.75 4.32 3.99 1gxcG1 LYS 177 HB2 -0.01 0.11 0.12 -0.04 1.87 2.05 1gxcG1 LYS 177 HB3 -0.00 -0.01 0.16 -0.04 1.79 1.90 1gxcG1 LYS 177 HG2 0.05 -0.01 -0.19 -0.04 1.46 1.27 1gxcG1 LYS 177 HG3 0.07 -0.03 -0.03 -0.04 1.46 1.43 1gxcG1 LYS 177 HD2 0.03 0.14 -0.18 -0.04 1.69 1.64 1gxcG1 LYS 177 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 1gxcG1 LYS 177 HE2 0.05 -0.04 -0.10 -0.04 2.99 2.86 1gxcG1 LYS 177 HE3 0.06 -0.02 -0.06 -0.04 2.99 2.93 1gxcG1 GLY 178 H -0.08 0.79 0.42 -0.55 8.43 9.01 1gxcG1 GLY 178 HA2 -0.01 -0.04 0.38 -0.51 4.01 3.82 1gxcG1 GLY 178 HA3 0.03 0.06 0.51 -0.51 4.01 4.10 1gxcG1 LYS 179 H -0.04 0.22 -1.29 -0.55 8.42 6.76 1gxcG1 LYS 179 HA -0.01 0.02 0.54 -0.75 4.32 4.12 1gxcG1 LYS 179 HB2 -0.05 -0.12 -0.05 -0.04 1.87 1.62 1gxcG1 LYS 179 HB3 -0.03 0.11 0.00 -0.04 1.79 1.83 1gxcG1 LYS 179 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 1gxcG1 LYS 179 HG3 -0.01 0.02 -0.07 -0.04 1.46 1.35 1gxcG1 LYS 179 HD2 -0.03 -0.03 0.08 -0.04 1.69 1.67 1gxcG1 LYS 179 HD3 -0.02 0.07 0.05 -0.04 1.68 1.74 1gxcG1 LYS 179 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 1gxcG1 LYS 179 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1gxcG1 ARG 180 H 0.02 0.16 0.23 -0.55 8.46 8.32 1gxcG1 ARG 180 HA -0.00 0.02 0.66 -0.75 4.34 4.27 1gxcG1 ARG 180 HB2 0.13 -0.03 0.06 -0.04 1.90 2.02 1gxcG1 ARG 180 HB3 0.08 0.02 0.10 -0.04 1.80 1.96 1gxcG1 ARG 180 HG2 0.10 -0.02 -0.06 -0.04 1.67 1.65 1gxcG1 ARG 180 HG3 0.17 0.04 -0.37 -0.04 1.67 1.47 1gxcG1 ARG 180 HD2 0.31 -0.03 -0.11 -0.04 3.22 3.35 1gxcG1 ARG 180 HD3 0.14 -0.01 -0.05 -0.04 3.22 3.26 1gxcG1 ARG 181 H 0.01 0.51 0.37 -0.55 8.46 8.80 1gxcG1 ARG 181 HA -0.02 0.08 0.68 -0.75 4.34 4.33 1gxcG1 ARG 181 HB2 -0.05 0.16 -0.12 -0.04 1.90 1.85 1gxcG1 ARG 181 HB3 -0.08 -0.08 -0.01 -0.04 1.80 1.59 1gxcG1 ARG 181 HG2 -0.10 0.24 -0.09 -0.04 1.67 1.68 1gxcG1 ARG 181 HG3 -0.07 -0.04 0.12 -0.04 1.67 1.64 1gxcG1 ARG 181 HD2 -0.08 -0.09 0.01 -0.04 3.22 3.01 1gxcG1 ARG 181 HD3 -0.07 -0.05 0.02 -0.04 3.22 3.08 1gxcG1 PRO 182 HA -0.58 0.19 0.67 -0.51 4.44 4.21 1gxcG1 PRO 182 HB2 -0.19 -0.03 0.01 -0.04 2.28 2.03 1gxcG1 PRO 182 HB3 -0.38 0.05 0.15 -0.04 2.02 1.80 1gxcG1 PRO 182 HG2 -0.13 0.03 0.10 -0.04 2.03 1.99 1gxcG1 PRO 182 HG3 -0.25 0.04 0.10 -0.04 2.03 1.89 1gxcG1 PRO 182 HD2 -0.09 0.12 0.23 -0.04 3.68 3.90 1gxcG1 PRO 182 HD3 -0.06 0.15 0.24 -0.04 3.65 3.93 1gxcG1 LEU 183 H -0.31 0.58 -0.02 -0.55 8.37 8.07 1gxcG1 LEU 183 HA -0.21 0.16 0.82 -0.75 4.35 4.37 1gxcG1 LEU 183 HB2 -0.35 0.06 -0.37 -0.04 1.64 0.94 1gxcG1 LEU 183 HB3 -0.44 -0.05 -0.23 -0.04 1.64 0.88 1gxcG1 LEU 183 HG -1.56 -0.05 -0.32 -0.04 1.64 -0.33 1gxcG1 LEU 183 HD13 -0.31 0.00 -0.11 -0.04 0.93 0.47 1gxcG1 LEU 183 HD23 -0.80 -0.01 -0.15 -0.04 0.89 -0.12 1gxcG1 ASN 184 H -0.04 0.23 0.05 -0.55 8.53 8.22 1gxcG1 ASN 184 HA 0.20 0.19 1.06 -0.75 4.76 5.45 1gxcG1 ASN 184 HB2 0.05 0.05 0.02 -0.04 2.88 2.96 1gxcG1 ASN 184 HB3 0.03 0.01 0.03 -0.04 2.79 2.82 1gxcG1 ASN 184 HD21 -0.02 0.04 -0.05 -0.04 7.03 6.95 1gxcG1 ASN 184 HD22 0.01 0.06 -0.07 -0.04 7.74 7.69 1gxcG1 ASN 185 H 0.12 0.08 0.15 -0.55 8.53 8.33 1gxcG1 ASN 185 HA 0.11 -0.05 0.34 -0.75 4.76 4.40 1gxcG1 ASN 185 HB2 0.05 -0.03 0.22 -0.04 2.88 3.08 1gxcG1 ASN 185 HB3 0.06 0.07 0.06 -0.04 2.79 2.94 1gxcG1 ASN 185 HD21 0.00 0.03 0.04 -0.04 7.03 7.06 1gxcG1 ASN 185 HD22 0.03 0.03 -0.02 -0.04 7.74 7.74 1gxcG1 ASN 186 H 0.19 0.24 0.34 -0.55 8.53 8.75 1gxcG1 ASN 186 HA 0.18 0.01 0.38 -0.75 4.76 4.57 1gxcG1 ASN 186 HB2 0.08 0.22 -0.17 -0.04 2.88 2.97 1gxcG1 ASN 186 HB3 0.10 -0.02 0.22 -0.04 2.79 3.04 1gxcG1 ASN 186 HD21 0.05 -0.00 -0.03 -0.04 7.03 7.00 1gxcG1 ASN 186 HD22 0.06 0.04 -0.08 -0.04 7.74 7.72 1gxcG1 SER 187 H 0.14 0.16 -0.22 -0.55 8.46 8.00 1gxcG1 SER 187 HA 0.02 0.10 0.63 -0.75 4.49 4.48 1gxcG1 SER 187 HB2 0.08 -0.08 0.05 -0.04 3.95 3.96 1gxcG1 SER 187 HB3 -0.04 -0.07 -0.05 -0.04 3.93 3.72 1gxcG1 GLU 188 H -0.02 0.13 0.26 -0.55 8.60 8.43 1gxcG1 GLU 188 HA -0.06 0.30 1.07 -0.75 4.29 4.84 1gxcG1 GLU 188 HB2 -0.04 -0.13 0.22 -0.04 2.09 2.10 1gxcG1 GLU 188 HB3 -0.07 0.04 -0.01 -0.04 1.99 1.91 1gxcG1 GLU 188 HG2 -0.05 0.03 -0.04 -0.04 2.34 2.23 1gxcG1 GLU 188 HG3 -0.01 0.10 -0.06 -0.04 2.34 2.32 1gxcG1 ILE 189 H -0.08 0.55 0.30 -0.55 8.25 8.47 1gxcG1 ILE 189 HA -0.15 0.27 0.81 -0.75 4.18 4.36 1gxcG1 ILE 189 HB -0.09 -0.11 0.11 -0.04 1.89 1.76 1gxcG1 ILE 189 HG12 -0.28 0.04 -0.16 -0.04 1.49 1.04 1gxcG1 ILE 189 HG13 -0.14 -0.00 -0.20 -0.04 1.21 0.83 1gxcG1 ILE 189 HG23 -0.53 -0.01 -0.17 -0.04 0.93 0.18 1gxcG1 ILE 189 HD13 -0.26 -0.01 -0.16 -0.04 0.88 0.42 1gxcG1 ALA 190 H -0.05 0.61 0.36 -0.55 8.40 8.78 1gxcG1 ALA 190 HA -0.14 0.28 0.84 -0.75 4.34 4.56 1gxcG1 ALA 190 HB3 -0.05 -0.01 -0.30 -0.04 1.41 1.01 1gxcG1 LEU 191 H -0.08 0.50 0.16 -0.55 8.37 8.40 1gxcG1 LEU 191 HA 0.14 0.17 1.06 -0.75 4.35 4.97 1gxcG1 LEU 191 HB2 -0.12 0.04 0.08 -0.04 1.64 1.59 1gxcG1 LEU 191 HB3 -0.24 0.00 -0.02 -0.04 1.64 1.34 1gxcG1 LEU 191 HG -0.38 0.01 -0.21 -0.04 1.64 1.02 1gxcG1 LEU 191 HD13 -0.81 -0.01 -0.11 -0.04 0.93 -0.03 1gxcG1 LEU 191 HD23 -0.21 0.05 -0.31 -0.04 0.89 0.39 1gxcG1 SER 192 H 0.41 0.69 0.06 -0.55 8.46 9.07 1gxcG1 SER 192 HA 0.34 0.15 0.11 -0.75 4.49 4.34 1gxcG1 SER 192 HB2 0.20 0.12 -0.06 -0.04 3.95 4.17 1gxcG1 SER 192 HB3 0.18 -0.01 -0.01 -0.04 3.93 4.05 1gxcG1 LEU 193 H 0.03 0.72 0.12 -0.55 8.37 8.69 1gxcG1 LEU 193 HA -0.21 0.24 0.91 -0.75 4.35 4.54 1gxcG1 LEU 193 HB2 -0.08 0.02 0.11 -0.04 1.64 1.65 1gxcG1 LEU 193 HB3 -0.15 -0.12 0.03 -0.04 1.64 1.35 1gxcG1 LEU 193 HG -0.00 0.03 -0.12 -0.04 1.64 1.50 1gxcG1 LEU 193 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.85 1gxcG1 LEU 193 HD23 -0.04 0.04 0.03 -0.04 0.89 0.88 1gxcG1 SER 194 H -0.64 0.24 0.04 -0.55 8.46 7.55 1gxcG1 SER 194 HA -1.30 0.03 0.10 -0.75 4.49 2.57 1gxcG1 SER 194 HB2 -0.30 0.16 0.08 -0.04 3.95 3.85 1gxcG1 SER 194 HB3 -0.66 0.02 0.06 -0.04 3.93 3.31 1gxcG1 ARG 195 H -0.25 0.02 -0.51 -0.55 8.46 7.17 1gxcG1 ARG 195 HA -0.13 0.21 0.65 -0.75 4.34 4.31 1gxcG1 ARG 195 HB2 -0.12 -0.03 -0.03 -0.04 1.90 1.67 1gxcG1 ARG 195 HB3 -0.10 0.02 -0.06 -0.04 1.80 1.62 1gxcG1 ARG 195 HG2 -0.07 0.01 -0.00 -0.04 1.67 1.57 1gxcG1 ARG 195 HG3 -0.08 0.00 0.10 -0.04 1.67 1.66 1gxcG1 ARG 195 HD2 -0.08 0.03 0.00 -0.04 3.22 3.14 1gxcG1 ARG 195 HD3 -0.08 -0.01 -0.06 -0.04 3.22 3.03 1gxcG1 ASN 196 H -0.17 0.32 -0.36 -0.55 8.53 7.76 1gxcG1 ASN 196 HA -0.09 0.16 0.45 -0.75 4.76 4.52 1gxcG1 ASN 196 HB2 -0.06 -0.08 0.10 -0.04 2.88 2.80 1gxcG1 ASN 196 HB3 -0.06 0.09 0.26 -0.04 2.79 3.04 1gxcG1 ASN 196 HD21 0.15 -0.02 -0.02 -0.04 7.03 7.09 1gxcG1 ASN 196 HD22 0.08 0.18 0.19 -0.04 7.74 8.16 1gxcG1 LYS 197 H -0.13 0.49 0.01 -0.55 8.42 8.25 1gxcG1 LYS 197 HA -0.16 0.07 0.29 -0.75 4.32 3.76 1gxcG1 LYS 197 HB2 -0.14 0.03 0.11 -0.04 1.87 1.82 1gxcG1 LYS 197 HB3 -0.18 -0.02 -0.19 -0.04 1.79 1.37 1gxcG1 LYS 197 HG2 -0.11 -0.03 -0.11 -0.04 1.46 1.17 1gxcG1 LYS 197 HG3 -0.10 0.06 -0.03 -0.04 1.46 1.34 1gxcG1 LYS 197 HD2 -0.11 -0.01 -0.09 -0.04 1.69 1.44 1gxcG1 LYS 197 HD3 -0.07 -0.01 -0.04 -0.04 1.68 1.52 1gxcG1 LYS 197 HE2 -0.09 0.03 0.01 -0.04 2.99 2.89 1gxcG1 LYS 197 HE3 -0.12 0.01 -0.04 -0.04 2.99 2.79 1gxcG1 VAL 198 H -0.30 0.62 0.44 -0.55 8.24 8.44 1gxcG1 VAL 198 HA -0.57 0.19 1.02 -0.75 4.13 4.02 1gxcG1 VAL 198 HB -0.76 -0.02 0.03 -0.04 2.12 1.32 1gxcG1 VAL 198 HG13 -2.23 -0.02 -0.12 -0.04 0.97 -1.45 1gxcG1 VAL 198 HG23 -0.50 0.08 -0.17 -0.04 0.95 0.31 1gxcG1 PHE 199 H -0.24 0.28 0.31 -0.55 8.34 8.14 1gxcG1 PHE 199 HA -0.23 0.38 1.07 -0.75 4.62 5.09 1gxcG1 PHE 199 HB2 -0.24 -0.09 0.01 -0.04 3.15 2.79 1gxcG1 PHE 199 HB3 -0.17 0.03 -0.12 -0.04 3.06 2.76 1gxcG1 PHE 199 HD2 -0.18 0.01 -0.26 -0.04 7.28 6.81 1gxcG1 PHE 199 HE2 0.04 0.07 -0.14 -0.04 7.38 7.31 1gxcG1 PHE 199 HZ -0.23 -0.01 -0.11 -0.04 7.32 6.93 1gxcG1 VAL 200 H -0.01 0.55 0.29 -0.55 8.24 8.52 1gxcG1 VAL 200 HA -0.09 0.23 0.98 -0.75 4.13 4.49 1gxcG1 VAL 200 HB -0.29 -0.08 0.07 -0.04 2.12 1.78 1gxcG1 VAL 200 HG13 -0.20 0.03 -0.23 -0.04 0.97 0.53 1gxcG1 VAL 200 HG23 -0.04 0.02 -0.12 -0.04 0.95 0.77 1gxcG1 PHE 201 H -0.02 0.89 0.22 -0.55 8.34 8.88 1gxcG1 PHE 201 HA -0.27 0.16 0.76 -0.75 4.62 4.52 1gxcG1 PHE 201 HB2 -0.16 -0.02 -0.06 -0.04 3.15 2.87 1gxcG1 PHE 201 HB3 -0.12 -0.03 0.06 -0.04 3.06 2.94 1gxcG1 PHE 201 HD2 -0.12 -0.00 -0.35 -0.04 7.28 6.76 1gxcG1 PHE 201 HE2 -0.12 0.01 -0.20 -0.04 7.38 7.02 1gxcG1 PHE 201 HZ 0.08 -0.00 -0.12 -0.04 7.32 7.23 1gxcG1 PHE 202 H -0.63 0.75 0.39 -0.55 8.34 8.30 1gxcG1 PHE 202 HA -0.29 0.02 1.06 -0.75 4.62 4.65 1gxcG1 PHE 202 HB2 -0.28 -0.00 0.15 -0.04 3.15 2.98 1gxcG1 PHE 202 HB3 -0.23 0.07 -0.03 -0.04 3.06 2.82 1gxcG1 PHE 202 HD2 -0.13 -0.05 -0.02 -0.04 7.28 7.05 1gxcG1 PHE 202 HE2 -0.13 0.00 -0.07 -0.04 7.38 7.15 1gxcG1 PHE 202 HZ 0.22 0.02 -0.07 -0.04 7.32 7.45 1gxcG1 ASP 203 H -0.12 0.09 0.20 -0.55 8.40 8.02 1gxcG1 ASP 203 HA -0.26 0.19 0.87 -0.75 4.63 4.68 1gxcG1 ASP 203 HB2 0.01 -0.05 0.15 -0.04 2.71 2.77 1gxcG1 ASP 203 HB3 0.00 -0.03 0.18 -0.04 2.70 2.81 1gxcG1 LEU 204 H -0.02 0.87 0.46 -0.55 8.37 9.13 1gxcG1 LEU 204 HA -0.05 0.11 0.84 -0.75 4.35 4.50 1gxcG1 LEU 204 HB2 -0.04 0.19 -0.12 -0.04 1.64 1.63 1gxcG1 LEU 204 HB3 -0.00 0.03 0.12 -0.04 1.64 1.75 1gxcG1 LEU 204 HG -0.07 -0.04 -0.02 -0.04 1.64 1.46 1gxcG1 LEU 204 HD13 -0.13 0.01 -0.39 -0.04 0.93 0.39 1gxcG1 LEU 204 HD23 -0.09 -0.00 -0.17 -0.04 0.89 0.58 1gxcG1 THR 205 H 0.06 -0.00 -0.02 -0.55 8.28 7.77 1gxcG1 THR 205 HA 0.08 0.13 0.46 -0.75 4.39 4.30 1gxcG1 THR 205 HB 0.07 -0.17 0.16 -0.04 4.32 4.35 1gxcG1 THR 205 HG23 0.07 0.03 -0.11 -0.04 1.22 1.17 1gxcG1 VAL 206 H 0.03 0.01 -0.07 -0.55 8.24 7.65 1gxcG1 VAL 206 HA 0.02 0.04 0.30 -0.75 4.13 3.73 1gxcG1 VAL 206 HB -0.01 -0.04 0.05 -0.04 2.12 2.08 1gxcG1 VAL 206 HG13 -0.02 0.02 -0.22 -0.04 0.97 0.71 1gxcG1 VAL 206 HG23 0.01 -0.01 0.05 -0.04 0.95 0.96 1gxcG1 ASP 207 H -0.02 0.03 -0.44 -0.55 8.40 7.43 1gxcG1 ASP 207 HA -0.03 -0.03 0.08 -0.75 4.63 3.90 1gxcG1 ASP 207 HB2 -0.01 0.25 -0.03 -0.04 2.71 2.88 1gxcG1 ASP 207 HB3 -0.03 -0.04 0.05 -0.04 2.70 2.64