============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 21 1.000 40.148 -68.744 115.516 -99.200 -91.000 TYR 26 0.840 36.884 -63.646 116.975 -99.200 -91.000 HIS 27 0.900 40.054 -58.323 112.486 -99.200 -91.000 HIS 29 0.900 46.231 -57.946 115.603 -99.200 -91.000 TRP 30 1.040 52.261 -62.658 111.596 -99.200 -91.000 TRP6 30 1.020 52.936 -64.644 112.579 -99.200 -91.000 TRP 41 1.040 50.997 -53.940 114.680 -99.200 -91.000 TRP6 41 1.020 51.117 -52.144 113.216 -99.200 -91.000 TRP 46 1.040 42.891 -52.694 108.782 -99.200 -91.000 TRP6 46 1.020 41.794 -51.528 110.402 -99.200 -91.000 TYR 53 0.840 52.779 -55.051 106.438 -99.200 -91.000 PHE 73 1.000 51.287 -69.189 105.168 -99.200 -91.000 PHE 74 1.000 56.110 -60.725 109.615 -99.200 -91.000 TYR 87 0.840 59.534 -61.963 114.621 -99.200 -91.000 TYR 88 0.840 55.234 -64.421 121.717 -99.200 -91.000 TYR 99 0.840 37.307 -44.958 116.823 -99.200 -91.000 TRP 102 1.040 39.561 -54.951 123.672 -99.200 -91.000 TRP6 102 1.020 37.297 -55.298 123.458 -99.200 -91.000 PHE 103 1.000 46.022 -56.015 118.968 -99.200 -91.000 TYR 105 0.840 49.676 -61.455 122.025 -99.200 -91.000 TRP 106 1.040 46.223 -67.180 118.386 -99.200 -91.000 TRP6 106 1.020 46.466 -68.574 116.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iy6B1 SER 108 HA 0.02 -0.05 0.24 -0.75 4.49 3.95 3iy6B1 SER 108 HB2 0.03 -0.12 0.15 -0.04 3.95 3.96 3iy6B1 SER 108 HB3 0.04 0.00 0.10 -0.04 3.93 4.03 3iy6B1 GLY 109 H 0.01 0.04 0.13 -0.55 8.43 8.07 3iy6B1 GLY 109 HA2 -0.01 -0.04 0.42 -0.51 4.01 3.87 3iy6B1 GLY 109 HA3 -0.01 0.28 0.98 -0.51 4.01 4.75 3iy6B1 PRO 110 HA -0.09 0.17 0.40 -0.51 4.44 4.41 3iy6B1 PRO 110 HB2 -0.04 0.31 -0.24 -0.04 2.28 2.27 3iy6B1 PRO 110 HB3 -0.06 0.08 -0.39 -0.04 2.02 1.61 3iy6B1 PRO 110 HG2 -0.02 0.02 -0.06 -0.04 2.03 1.93 3iy6B1 PRO 110 HG3 -0.02 -0.10 -0.00 -0.04 2.03 1.87 3iy6B1 PRO 110 HD2 -0.01 -0.08 0.13 -0.04 3.68 3.68 3iy6B1 PRO 110 HD3 -0.02 0.23 -0.30 -0.04 3.65 3.53 3iy6B1 GLY 111 H -0.04 0.48 0.32 -0.55 8.43 8.63 3iy6B1 GLY 111 HA2 -0.02 -0.03 0.34 -0.51 4.01 3.79 3iy6B1 GLY 111 HA3 -0.03 0.27 1.02 -0.51 4.01 4.75 3iy6B1 LEU 112 H -0.02 0.14 0.21 -0.55 8.37 8.15 3iy6B1 LEU 112 HA -0.02 0.22 0.89 -0.75 4.35 4.68 3iy6B1 LEU 112 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.66 3iy6B1 LEU 112 HB3 -0.02 -0.00 0.17 -0.04 1.64 1.74 3iy6B1 LEU 112 HG -0.02 0.01 -0.11 -0.04 1.64 1.48 3iy6B1 LEU 112 HD13 -0.01 -0.05 0.05 -0.04 0.93 0.88 3iy6B1 LEU 112 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 3iy6B1 VAL 113 H -0.02 0.53 0.42 -0.55 8.24 8.61 3iy6B1 VAL 113 HA -0.03 -0.13 0.92 -0.75 4.13 4.14 3iy6B1 VAL 113 HB -0.04 0.04 -0.18 -0.04 2.12 1.90 3iy6B1 VAL 113 HG13 -0.06 -0.02 -0.32 -0.04 0.97 0.53 3iy6B1 VAL 113 HG23 -0.06 0.03 -0.42 -0.04 0.95 0.45 3iy6B1 GLN 114 H -0.03 0.12 0.12 -0.55 8.47 8.14 3iy6B1 GLN 114 HA -0.02 0.22 0.47 -0.75 4.36 4.28 3iy6B1 GLN 114 HB2 -0.02 0.05 0.05 -0.04 2.15 2.19 3iy6B1 GLN 114 HB3 -0.02 0.00 0.05 -0.04 2.02 2.01 3iy6B1 GLN 114 HG2 -0.03 -0.02 -0.07 -0.04 2.40 2.24 3iy6B1 GLN 114 HG3 -0.02 0.01 -0.02 -0.04 2.39 2.32 3iy6B1 GLN 114 HE21 -0.02 0.03 0.04 -0.04 6.97 6.98 3iy6B1 GLN 114 HE22 -0.02 0.03 0.02 -0.04 7.69 7.68 3iy6B1 PRO 115 HA -0.02 0.04 0.22 -0.51 4.44 4.17 3iy6B1 PRO 115 HB2 -0.02 0.03 0.08 -0.04 2.28 2.33 3iy6B1 PRO 115 HB3 -0.01 0.00 0.06 -0.04 2.02 2.02 3iy6B1 PRO 115 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 3iy6B1 PRO 115 HG3 -0.01 0.04 -0.06 -0.04 2.03 1.96 3iy6B1 PRO 115 HD2 -0.02 0.12 0.16 -0.04 3.68 3.91 3iy6B1 PRO 115 HD3 -0.02 0.08 0.21 -0.04 3.65 3.88 3iy6B1 SER 116 H -0.03 0.40 0.15 -0.55 8.46 8.43 3iy6B1 SER 116 HA -0.04 -0.00 0.24 -0.75 4.49 3.94 3iy6B1 SER 116 HB2 -0.03 -0.07 0.15 -0.04 3.95 3.97 3iy6B1 SER 116 HB3 -0.03 -0.03 -0.12 -0.04 3.93 3.71 3iy6B1 GLN 117 H -0.04 0.49 -0.06 -0.55 8.47 8.31 3iy6B1 GLN 117 HA -0.05 0.18 0.53 -0.75 4.36 4.26 3iy6B1 GLN 117 HB2 -0.05 -0.13 0.27 -0.04 2.15 2.20 3iy6B1 GLN 117 HB3 -0.04 -0.02 0.07 -0.04 2.02 1.99 3iy6B1 GLN 117 HG2 -0.04 0.51 0.06 -0.04 2.40 2.89 3iy6B1 GLN 117 HG3 -0.05 0.02 -0.09 -0.04 2.39 2.22 3iy6B1 GLN 117 HE21 -0.04 0.10 0.09 -0.04 6.97 7.07 3iy6B1 GLN 117 HE22 -0.04 -0.04 0.11 -0.04 7.69 7.68 3iy6B1 THR 118 H -0.06 0.19 0.24 -0.55 8.28 8.10 3iy6B1 THR 118 HA -0.11 0.26 0.88 -0.75 4.39 4.67 3iy6B1 THR 118 HB -0.10 0.13 0.19 -0.04 4.32 4.49 3iy6B1 THR 118 HG23 -0.08 -0.04 0.01 -0.04 1.22 1.07 3iy6B1 LEU 119 H -0.15 0.67 0.31 -0.55 8.37 8.66 3iy6B1 LEU 119 HA -0.10 0.06 0.62 -0.75 4.35 4.18 3iy6B1 LEU 119 HB2 -0.12 -0.03 -0.71 -0.04 1.64 0.74 3iy6B1 LEU 119 HB3 -0.17 -0.08 -0.16 -0.04 1.64 1.19 3iy6B1 LEU 119 HG -0.13 0.14 -0.10 -0.04 1.64 1.51 3iy6B1 LEU 119 HD13 -0.07 0.01 0.11 -0.04 0.93 0.93 3iy6B1 LEU 119 HD23 -0.11 -0.03 -0.25 -0.04 0.89 0.46 3iy6B1 SER 120 H -0.09 0.27 0.19 -0.55 8.46 8.29 3iy6B1 SER 120 HA -0.14 0.33 1.28 -0.75 4.49 5.21 3iy6B1 SER 120 HB2 -0.10 -0.07 0.01 -0.04 3.95 3.74 3iy6B1 SER 120 HB3 -0.05 -0.03 0.15 -0.04 3.93 3.96 3iy6B1 LEU 121 H -0.12 0.52 0.36 -0.55 8.37 8.59 3iy6B1 LEU 121 HA -0.03 0.31 0.96 -0.75 4.35 4.83 3iy6B1 LEU 121 HB2 -0.46 -0.17 0.06 -0.04 1.64 1.03 3iy6B1 LEU 121 HB3 -0.20 0.17 0.06 -0.04 1.64 1.63 3iy6B1 LEU 121 HG -0.24 -0.08 -0.20 -0.04 1.64 1.08 3iy6B1 LEU 121 HD13 -0.52 -0.03 -0.12 -0.04 0.93 0.22 3iy6B1 LEU 121 HD23 -0.18 0.01 -0.32 -0.04 0.89 0.37 3iy6B1 THR 122 H 0.12 0.71 0.31 -0.55 8.28 8.87 3iy6B1 THR 122 HA 0.27 0.28 1.01 -0.75 4.39 5.20 3iy6B1 THR 122 HB 0.14 0.03 -0.03 -0.04 4.32 4.43 3iy6B1 THR 122 HG23 0.06 -0.04 -0.07 -0.04 1.22 1.14 3iy6B1 CYS 123 H 0.04 0.22 0.19 -0.55 8.50 8.40 3iy6B1 CYS 123 HA 0.04 0.02 0.51 -0.75 4.58 4.39 3iy6B1 CYS 123 HB2 0.14 0.23 0.08 -0.04 2.97 3.37 3iy6B1 CYS 123 HB3 0.07 -0.03 -0.18 -0.04 2.97 2.79 3iy6B1 THR 124 H 0.07 0.19 0.12 -0.55 8.28 8.12 3iy6B1 THR 124 HA 0.08 0.27 0.96 -0.75 4.39 4.95 3iy6B1 THR 124 HB 0.08 0.07 0.07 -0.04 4.32 4.50 3iy6B1 THR 124 HG23 0.05 0.01 -0.00 -0.04 1.22 1.24 3iy6B1 VAL 125 H 0.09 0.37 0.20 -0.55 8.24 8.35 3iy6B1 VAL 125 HA 0.34 0.26 1.11 -0.75 4.13 5.08 3iy6B1 VAL 125 HB 0.21 -0.02 -0.21 -0.04 2.12 2.06 3iy6B1 VAL 125 HG13 -0.34 0.00 -0.16 -0.04 0.97 0.43 3iy6B1 VAL 125 HG23 -0.81 0.01 -0.08 -0.04 0.95 0.02 3iy6B1 SER 126 H -0.06 0.41 0.18 -0.55 8.46 8.45 3iy6B1 SER 126 HA -0.11 -0.01 0.59 -0.75 4.49 4.20 3iy6B1 SER 126 HB2 0.01 0.15 -0.10 -0.04 3.95 3.97 3iy6B1 SER 126 HB3 0.05 0.01 -0.01 -0.04 3.93 3.94 3iy6B1 GLY 127 H -0.05 0.12 0.20 -0.55 8.43 8.15 3iy6B1 GLY 127 HA2 0.04 0.03 0.28 -0.51 4.01 3.85 3iy6B1 GLY 127 HA3 0.08 0.17 0.61 -0.51 4.01 4.36 3iy6B1 PHE 128 H -0.18 0.17 0.07 -0.55 8.34 7.85 3iy6B1 PHE 128 HA -0.03 0.06 0.47 -0.75 4.62 4.37 3iy6B1 PHE 128 HB2 0.01 -0.06 0.10 -0.04 3.15 3.15 3iy6B1 PHE 128 HB3 -0.05 0.26 -0.24 -0.04 3.06 2.99 3iy6B1 PHE 128 HD2 -0.09 0.05 -0.37 -0.04 7.28 6.84 3iy6B1 PHE 128 HE2 -0.41 0.02 -0.25 -0.04 7.38 6.70 3iy6B1 PHE 128 HZ -0.51 0.03 -0.23 -0.04 7.32 6.57 3iy6B1 SER 129 H 0.16 0.16 0.14 -0.55 8.46 8.38 3iy6B1 SER 129 HA -0.14 0.19 0.65 -0.75 4.49 4.43 3iy6B1 SER 129 HB2 0.04 0.01 0.13 -0.04 3.95 4.09 3iy6B1 SER 129 HB3 -0.01 -0.07 0.02 -0.04 3.93 3.82 3iy6B1 LEU 130 H -0.12 0.26 0.20 -0.55 8.37 8.17 3iy6B1 LEU 130 HA 0.02 0.15 0.22 -0.75 4.35 3.98 3iy6B1 LEU 130 HB2 -0.13 0.05 0.16 -0.04 1.64 1.68 3iy6B1 LEU 130 HB3 -0.04 -0.05 0.11 -0.04 1.64 1.62 3iy6B1 LEU 130 HG -0.01 0.07 -0.00 -0.04 1.64 1.66 3iy6B1 LEU 130 HD13 -0.08 0.02 -0.20 -0.04 0.93 0.63 3iy6B1 LEU 130 HD23 -0.02 0.04 -0.21 -0.04 0.89 0.66 3iy6B1 SER 131 H 0.00 0.05 -0.42 -0.55 8.46 7.55 3iy6B1 SER 131 HA -0.02 0.38 1.28 -0.75 4.49 5.37 3iy6B1 SER 131 HB2 -0.01 -0.08 -0.07 -0.04 3.95 3.75 3iy6B1 SER 131 HB3 -0.02 -0.04 0.04 -0.04 3.93 3.86 3iy6B1 SER 132 H 0.05 0.25 -0.21 -0.55 8.46 8.00 3iy6B1 SER 132 HA -0.13 0.12 0.41 -0.75 4.49 4.14 3iy6B1 SER 132 HB2 -0.04 -0.10 0.03 -0.04 3.95 3.79 3iy6B1 SER 132 HB3 0.04 0.16 0.09 -0.04 3.93 4.18 3iy6B1 TYR 133 H 0.10 0.26 -0.21 -0.55 8.29 7.90 3iy6B1 TYR 133 HA 0.12 0.13 0.66 -0.75 4.56 4.72 3iy6B1 TYR 133 HB2 -0.01 -0.06 -0.14 -0.04 3.06 2.81 3iy6B1 TYR 133 HB3 0.00 0.02 0.14 -0.04 2.98 3.10 3iy6B1 TYR 133 HD2 -0.15 0.02 0.01 -0.04 7.15 6.99 3iy6B1 TYR 133 HE2 -0.09 -0.07 -0.01 -0.04 6.85 6.65 3iy6B1 HIS 134 H 0.43 0.20 0.23 -0.55 8.41 8.72 3iy6B1 HIS 134 HA 0.06 0.30 0.89 -0.75 4.63 5.13 3iy6B1 HIS 134 HB2 0.15 -0.02 0.04 -0.04 3.26 3.40 3iy6B1 HIS 134 HB3 -0.07 0.05 0.21 -0.04 3.20 3.35 3iy6B1 HIS 134 HD2 -0.07 0.21 0.04 -0.04 6.97 7.11 3iy6B1 HIS 134 HE1 0.06 -0.04 -0.02 -0.04 7.75 7.71 3iy6B1 VAL 135 H -0.06 0.29 0.24 -0.55 8.24 8.16 3iy6B1 VAL 135 HA 0.11 0.64 0.88 -0.75 4.13 5.01 3iy6B1 VAL 135 HB -0.04 -0.05 -0.06 -0.04 2.12 1.94 3iy6B1 VAL 135 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.78 3iy6B1 VAL 135 HG23 0.19 0.00 -0.39 -0.04 0.95 0.71 3iy6B1 HIS 136 H -0.18 0.08 0.36 -0.55 8.41 8.12 3iy6B1 HIS 136 HA -0.10 0.19 0.93 -0.75 4.63 4.89 3iy6B1 HIS 136 HB2 -0.28 -0.06 -0.01 -0.04 3.26 2.88 3iy6B1 HIS 136 HB3 -0.26 0.01 -0.21 -0.04 3.20 2.70 3iy6B1 HIS 136 HD2 -0.06 0.12 -0.52 -0.04 6.97 6.47 3iy6B1 HIS 136 HE1 -0.19 -0.07 -0.09 -0.04 7.75 7.35 3iy6B1 TRP 137 H 0.02 0.51 0.31 -0.55 7.97 8.27 3iy6B1 TRP 137 HA -0.07 0.40 1.10 -0.75 4.62 5.29 3iy6B1 TRP 137 HB2 -0.37 -0.10 0.20 -0.04 3.23 2.92 3iy6B1 TRP 137 HB3 -0.51 0.01 0.01 -0.04 3.23 2.71 3iy6B1 TRP 137 HD1 -0.01 -0.05 -0.10 -0.04 7.22 7.02 3iy6B1 TRP 137 HE1 0.12 0.17 -0.34 -0.04 10.20 10.11 3iy6B1 TRP 137 HE3 -0.08 0.19 -0.14 -0.04 7.59 7.52 3iy6B1 TRP 137 HZ2 0.04 0.05 -0.71 -0.04 7.44 6.77 3iy6B1 TRP 137 HZ3 -0.04 0.02 -0.40 -0.04 7.13 6.67 3iy6B1 TRP 137 HH2 -0.03 0.31 -0.44 -0.04 7.19 6.98 3iy6B1 VAL 138 H 0.25 0.75 0.27 -0.55 8.24 8.96 3iy6B1 VAL 138 HA 0.10 0.08 1.04 -0.75 4.13 4.59 3iy6B1 VAL 138 HB 0.33 -0.04 -0.03 -0.04 2.12 2.34 3iy6B1 VAL 138 HG13 0.16 0.02 -0.24 -0.04 0.97 0.88 3iy6B1 VAL 138 HG23 0.20 -0.03 -0.29 -0.04 0.95 0.79 3iy6B1 ARG 139 H -0.06 0.54 0.29 -0.55 8.46 8.68 3iy6B1 ARG 139 HA -0.23 0.33 1.30 -0.75 4.34 4.99 3iy6B1 ARG 139 HB2 -0.73 0.07 -0.04 -0.04 1.90 1.15 3iy6B1 ARG 139 HB3 -1.15 -0.07 -0.12 -0.04 1.80 0.42 3iy6B1 ARG 139 HG2 -0.18 -0.02 -0.04 -0.04 1.67 1.39 3iy6B1 ARG 139 HG3 -0.17 -0.02 -0.23 -0.04 1.67 1.20 3iy6B1 ARG 139 HD2 -0.27 0.14 -0.21 -0.04 3.22 2.84 3iy6B1 ARG 139 HD3 -0.28 -0.05 -0.16 -0.04 3.22 2.70 3iy6B1 GLN 140 H -0.17 0.53 0.29 -0.55 8.47 8.57 3iy6B1 GLN 140 HA -0.00 0.52 1.03 -0.75 4.36 5.15 3iy6B1 GLN 140 HB2 0.14 -0.04 -0.13 -0.04 2.15 2.08 3iy6B1 GLN 140 HB3 0.08 -0.13 0.11 -0.04 2.02 2.03 3iy6B1 GLN 140 HG2 0.02 0.03 -0.21 -0.04 2.40 2.20 3iy6B1 GLN 140 HG3 0.02 0.24 -0.31 -0.04 2.39 2.30 3iy6B1 GLN 140 HE21 -0.00 -0.08 -0.04 -0.04 6.97 6.81 3iy6B1 GLN 140 HE22 0.01 0.32 -0.08 -0.04 7.69 7.90 3iy6B1 PRO 141 HA -0.02 0.21 0.74 -0.51 4.44 4.86 3iy6B1 PRO 141 HB2 0.00 -0.11 0.09 -0.04 2.28 2.22 3iy6B1 PRO 141 HB3 -0.01 0.22 0.09 -0.04 2.02 2.28 3iy6B1 PRO 141 HG2 0.00 -0.25 0.06 -0.04 2.03 1.80 3iy6B1 PRO 141 HG3 0.00 0.03 -0.05 -0.04 2.03 1.97 3iy6B1 PRO 141 HD2 -0.01 0.60 0.08 -0.04 3.68 4.30 3iy6B1 PRO 141 HD3 -0.05 0.09 -0.20 -0.04 3.65 3.45 3iy6B1 PRO 142 HA 0.00 0.11 0.36 -0.51 4.44 4.40 3iy6B1 PRO 142 HB2 0.00 0.03 0.01 -0.04 2.28 2.29 3iy6B1 PRO 142 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 3iy6B1 PRO 142 HG2 0.01 0.02 0.09 -0.04 2.03 2.10 3iy6B1 PRO 142 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 3iy6B1 PRO 142 HD2 0.00 0.23 0.25 -0.04 3.68 4.13 3iy6B1 PRO 142 HD3 0.00 0.14 0.10 -0.04 3.65 3.85 3iy6B1 GLY 143 H 0.01 0.09 -0.35 -0.55 8.43 7.63 3iy6B1 GLY 143 HA2 0.01 0.16 0.56 -0.51 4.01 4.23 3iy6B1 GLY 143 HA3 0.01 -0.02 0.30 -0.51 4.01 3.79 3iy6B1 LYS 144 H 0.01 0.50 -0.62 -0.55 8.42 7.75 3iy6B1 LYS 144 HA 0.01 0.09 0.21 -0.75 4.32 3.88 3iy6B1 LYS 144 HB2 0.01 0.16 -0.07 -0.04 1.87 1.93 3iy6B1 LYS 144 HB3 0.01 -0.06 0.11 -0.04 1.79 1.81 3iy6B1 LYS 144 HG2 0.01 0.02 -0.05 -0.04 1.46 1.40 3iy6B1 LYS 144 HG3 0.01 0.01 -0.30 -0.04 1.46 1.13 3iy6B1 LYS 144 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.58 3iy6B1 LYS 144 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.59 3iy6B1 LYS 144 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 3iy6B1 LYS 144 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 3iy6B1 GLY 145 H 0.01 -0.06 -0.39 -0.55 8.43 7.44 3iy6B1 GLY 145 HA2 0.02 0.08 0.41 -0.51 4.01 4.00 3iy6B1 GLY 145 HA3 0.02 -0.03 0.26 -0.51 4.01 3.74 3iy6B1 LEU 146 H 0.03 0.12 0.21 -0.55 8.37 8.18 3iy6B1 LEU 146 HA 0.03 0.41 1.29 -0.75 4.35 5.32 3iy6B1 LEU 146 HB2 0.05 -0.09 0.15 -0.04 1.64 1.71 3iy6B1 LEU 146 HB3 0.07 -0.03 -0.05 -0.04 1.64 1.59 3iy6B1 LEU 146 HG 0.01 0.08 -0.17 -0.04 1.64 1.52 3iy6B1 LEU 146 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.83 3iy6B1 LEU 146 HD23 0.01 0.03 -0.09 -0.04 0.89 0.80 3iy6B1 GLU 147 H 0.03 0.77 0.28 -0.55 8.60 9.13 3iy6B1 GLU 147 HA 0.11 0.18 1.03 -0.75 4.29 4.86 3iy6B1 GLU 147 HB2 -0.00 -0.01 -0.07 -0.04 2.09 1.97 3iy6B1 GLU 147 HB3 0.06 0.03 -0.09 -0.04 1.99 1.95 3iy6B1 GLU 147 HG2 0.06 -0.01 -0.07 -0.04 2.34 2.28 3iy6B1 GLU 147 HG3 0.03 -0.02 -0.56 -0.04 2.34 1.75 3iy6B1 TRP 148 H 0.30 0.14 0.13 -0.55 7.97 7.99 3iy6B1 TRP 148 HA 0.01 0.12 0.72 -0.75 4.62 4.72 3iy6B1 TRP 148 HB2 0.01 0.04 0.02 -0.04 3.23 3.26 3iy6B1 TRP 148 HB3 0.04 -0.04 0.12 -0.04 3.23 3.31 3iy6B1 TRP 148 HD1 -0.08 0.07 -0.08 -0.04 7.22 7.08 3iy6B1 TRP 148 HE1 -0.05 0.04 -0.56 -0.04 10.20 9.58 3iy6B1 TRP 148 HE3 0.06 -0.01 -0.08 -0.04 7.59 7.52 3iy6B1 TRP 148 HZ2 -0.05 -0.04 -0.31 -0.04 7.44 7.00 3iy6B1 TRP 148 HZ3 0.08 0.00 -0.30 -0.04 7.13 6.87 3iy6B1 TRP 148 HH2 0.07 0.00 -0.30 -0.04 7.19 6.92 3iy6B1 LEU 149 H -0.20 0.61 0.40 -0.55 8.37 8.63 3iy6B1 LEU 149 HA -0.27 0.08 0.82 -0.75 4.35 4.22 3iy6B1 LEU 149 HB2 -0.12 -0.01 -0.11 -0.04 1.64 1.36 3iy6B1 LEU 149 HB3 -0.16 0.23 0.01 -0.04 1.64 1.68 3iy6B1 LEU 149 HG -0.33 -0.02 -0.29 -0.04 1.64 0.95 3iy6B1 LEU 149 HD13 0.25 -0.01 -0.06 -0.04 0.93 1.07 3iy6B1 LEU 149 HD23 -0.51 -0.00 -0.17 -0.04 0.89 0.16 3iy6B1 GLY 150 H -0.38 0.42 0.33 -0.55 8.43 8.25 3iy6B1 GLY 150 HA2 -0.68 0.11 0.69 -0.51 4.01 3.61 3iy6B1 GLY 150 HA3 -0.13 0.04 0.37 -0.51 4.01 3.78 3iy6B1 VAL 151 H -0.03 0.57 0.29 -0.55 8.24 8.52 3iy6B1 VAL 151 HA -0.11 0.26 0.94 -0.75 4.13 4.46 3iy6B1 VAL 151 HB -0.19 -0.01 -0.10 -0.04 2.12 1.77 3iy6B1 VAL 151 HG13 0.35 0.01 -0.11 -0.04 0.97 1.17 3iy6B1 VAL 151 HG23 0.38 -0.10 -0.08 -0.04 0.95 1.11 3iy6B1 MET 152 H -0.17 0.28 0.13 -0.55 8.47 8.17 3iy6B1 MET 152 HA 0.09 0.25 1.18 -0.75 4.52 5.28 3iy6B1 MET 152 HB2 0.01 -0.08 0.34 -0.04 2.15 2.38 3iy6B1 MET 152 HB3 0.08 0.15 -0.09 -0.04 2.03 2.13 3iy6B1 MET 152 HG2 0.08 0.06 -0.18 -0.04 2.63 2.56 3iy6B1 MET 152 HG3 0.02 -0.05 -0.18 -0.04 2.56 2.30 3iy6B1 MET 152 HE3 0.13 -0.05 -0.30 -0.04 2.10 1.84 3iy6B1 TRP 153 H 0.40 0.31 0.13 -0.55 7.97 8.26 3iy6B1 TRP 153 HA 0.31 0.07 0.47 -0.75 4.62 4.72 3iy6B1 TRP 153 HB2 0.06 -0.13 0.07 -0.04 3.23 3.19 3iy6B1 TRP 153 HB3 0.09 -0.10 0.14 -0.04 3.23 3.32 3iy6B1 TRP 153 HD1 0.06 0.14 -0.46 -0.04 7.22 6.92 3iy6B1 TRP 153 HE1 0.07 0.01 -0.16 -0.04 10.20 10.08 3iy6B1 TRP 153 HE3 0.08 -0.07 0.06 -0.04 7.59 7.61 3iy6B1 TRP 153 HZ2 -0.02 0.02 -0.06 -0.04 7.44 7.34 3iy6B1 TRP 153 HZ3 -0.07 -0.02 -0.00 -0.04 7.13 7.00 3iy6B1 TRP 153 HH2 -0.10 0.04 -0.04 -0.04 7.19 7.05 3iy6B1 ASN 154 H 0.41 0.09 0.20 -0.55 8.53 8.68 3iy6B1 ASN 154 HA -0.33 0.23 0.08 -0.75 4.76 3.98 3iy6B1 ASN 154 HB2 -0.29 -0.03 0.07 -0.04 2.88 2.58 3iy6B1 ASN 154 HB3 0.07 -0.07 0.07 -0.04 2.79 2.81 3iy6B1 ASN 154 HD21 -0.05 0.08 -0.00 -0.04 7.03 7.02 3iy6B1 ASN 154 HD22 0.04 -0.11 -0.01 -0.04 7.74 7.62 3iy6B1 ASP 155 H 0.18 -0.15 -0.26 -0.55 8.40 7.63 3iy6B1 ASP 155 HA 0.03 0.23 0.79 -0.75 4.63 4.93 3iy6B1 ASP 155 HB2 0.01 0.06 0.09 -0.04 2.71 2.83 3iy6B1 ASP 155 HB3 0.03 -0.02 0.05 -0.04 2.70 2.72 3iy6B1 GLY 156 H 0.16 0.11 -0.31 -0.55 8.43 7.84 3iy6B1 GLY 156 HA2 0.08 0.07 0.19 -0.51 4.01 3.85 3iy6B1 GLY 156 HA3 0.07 0.18 0.87 -0.51 4.01 4.62 3iy6B1 ASP 157 H 0.15 -0.11 -0.02 -0.55 8.40 7.87 3iy6B1 ASP 157 HA 0.12 0.13 0.33 -0.75 4.63 4.46 3iy6B1 ASP 157 HB2 0.01 -0.15 0.04 -0.04 2.71 2.57 3iy6B1 ASP 157 HB3 0.07 0.07 0.01 -0.04 2.70 2.81 3iy6B1 THR 158 H 0.20 0.28 0.26 -0.55 8.28 8.48 3iy6B1 THR 158 HA 0.18 0.16 1.19 -0.75 4.39 5.16 3iy6B1 THR 158 HB -0.12 0.12 0.16 -0.04 4.32 4.44 3iy6B1 THR 158 HG23 0.12 0.06 -0.14 -0.04 1.22 1.22 3iy6B1 SER 159 H 0.14 0.21 0.22 -0.55 8.46 8.48 3iy6B1 SER 159 HA 0.23 0.21 0.86 -0.75 4.49 5.03 3iy6B1 SER 159 HB2 0.45 -0.03 0.01 -0.04 3.95 4.33 3iy6B1 SER 159 HB3 0.49 -0.04 0.01 -0.04 3.93 4.35 3iy6B1 TYR 160 H 0.33 0.38 0.25 -0.55 8.29 8.70 3iy6B1 TYR 160 HA -0.58 0.16 0.59 -0.75 4.56 3.98 3iy6B1 TYR 160 HB2 0.01 -0.05 -0.02 -0.04 3.06 2.96 3iy6B1 TYR 160 HB3 -0.11 0.06 0.06 -0.04 2.98 2.95 3iy6B1 TYR 160 HD2 0.02 0.04 -0.07 -0.04 7.15 7.11 3iy6B1 TYR 160 HE2 0.12 -0.06 -0.12 -0.04 6.85 6.76 3iy6B1 ASN 161 H -0.38 0.26 0.11 -0.55 8.53 7.97 3iy6B1 ASN 161 HA 0.28 0.23 1.00 -0.75 4.76 5.52 3iy6B1 ASN 161 HB2 0.24 -0.07 0.24 -0.04 2.88 3.24 3iy6B1 ASN 161 HB3 0.54 0.05 0.08 -0.04 2.79 3.42 3iy6B1 ASN 161 HD21 0.12 0.06 0.06 -0.04 7.03 7.23 3iy6B1 ASN 161 HD22 0.24 -0.01 0.08 -0.04 7.74 8.01 3iy6B1 LEU 162 H 0.12 0.17 0.18 -0.55 8.37 8.29 3iy6B1 LEU 162 HA 0.06 0.12 0.36 -0.75 4.35 4.14 3iy6B1 LEU 162 HB2 0.06 -0.03 0.12 -0.04 1.64 1.75 3iy6B1 LEU 162 HB3 0.05 0.08 0.03 -0.04 1.64 1.76 3iy6B1 LEU 162 HG 0.09 -0.03 0.12 -0.04 1.64 1.77 3iy6B1 LEU 162 HD13 0.05 0.01 0.03 -0.04 0.93 0.98 3iy6B1 LEU 162 HD23 0.08 0.01 0.02 -0.04 0.89 0.95 3iy6B1 ALA 163 H 0.06 0.00 -0.15 -0.55 8.40 7.77 3iy6B1 ALA 163 HA 0.03 0.06 0.30 -0.75 4.34 3.98 3iy6B1 ALA 163 HB3 0.04 0.01 0.04 -0.04 1.41 1.45 3iy6B1 LEU 164 H 0.00 0.17 -0.42 -0.55 8.37 7.58 3iy6B1 LEU 164 HA -0.03 0.28 0.94 -0.75 4.35 4.79 3iy6B1 LEU 164 HB2 0.02 0.05 -0.02 -0.04 1.64 1.64 3iy6B1 LEU 164 HB3 0.00 -0.07 0.08 -0.04 1.64 1.60 3iy6B1 LEU 164 HG 0.02 0.18 -0.77 -0.04 1.64 1.02 3iy6B1 LEU 164 HD13 0.00 -0.05 -0.11 -0.04 0.93 0.73 3iy6B1 LEU 164 HD23 0.13 0.00 -0.11 -0.04 0.89 0.87 3iy6B1 ASN 165 H -0.01 0.18 -0.12 -0.55 8.53 8.03 3iy6B1 ASN 165 HA -0.17 -0.05 0.39 -0.75 4.76 4.19 3iy6B1 ASN 165 HB2 0.03 0.03 0.17 -0.04 2.88 3.07 3iy6B1 ASN 165 HB3 -0.00 0.03 0.10 -0.04 2.79 2.87 3iy6B1 ASN 165 HD21 0.04 -0.03 -0.01 -0.04 7.03 6.99 3iy6B1 ASN 165 HD22 -0.00 0.03 -0.12 -0.04 7.74 7.61 3iy6B1 SER 166 H -0.25 0.12 0.21 -0.55 8.46 8.00 3iy6B1 SER 166 HA -0.11 -0.01 0.35 -0.75 4.49 3.96 3iy6B1 SER 166 HB2 -0.05 -0.05 0.08 -0.04 3.95 3.89 3iy6B1 SER 166 HB3 -0.05 -0.12 -0.35 -0.04 3.93 3.37 3iy6B1 ARG 167 H -0.20 0.46 -0.10 -0.55 8.46 8.07 3iy6B1 ARG 167 HA -0.13 0.15 0.99 -0.75 4.34 4.60 3iy6B1 ARG 167 HB2 -0.11 -0.01 0.10 -0.04 1.90 1.84 3iy6B1 ARG 167 HB3 -0.11 0.20 0.10 -0.04 1.80 1.95 3iy6B1 ARG 167 HG2 -0.07 -0.02 -0.07 -0.04 1.67 1.46 3iy6B1 ARG 167 HG3 -0.08 0.00 -0.33 -0.04 1.67 1.22 3iy6B1 ARG 167 HD2 -0.04 -0.08 -0.02 -0.04 3.22 3.04 3iy6B1 ARG 167 HD3 -0.05 0.05 0.00 -0.04 3.22 3.19 3iy6B1 LEU 168 H -0.26 0.31 0.23 -0.55 8.37 8.10 3iy6B1 LEU 168 HA -0.47 0.26 0.71 -0.75 4.35 4.10 3iy6B1 LEU 168 HB2 -0.11 -0.00 0.04 -0.04 1.64 1.53 3iy6B1 LEU 168 HB3 -0.33 -0.06 -0.11 -0.04 1.64 1.10 3iy6B1 LEU 168 HG 0.18 -0.02 -0.05 -0.04 1.64 1.71 3iy6B1 LEU 168 HD13 -0.48 -0.01 -0.13 -0.04 0.93 0.28 3iy6B1 LEU 168 HD23 -0.18 -0.01 -0.18 -0.04 0.89 0.48 3iy6B1 SER 169 H -0.43 0.15 0.05 -0.55 8.46 7.68 3iy6B1 SER 169 HA 0.07 0.12 0.82 -0.75 4.49 4.74 3iy6B1 SER 169 HB2 -0.09 -0.03 0.10 -0.04 3.95 3.90 3iy6B1 SER 169 HB3 0.02 0.02 -0.01 -0.04 3.93 3.92 3iy6B1 ILE 170 H 0.53 0.14 0.06 -0.55 8.25 8.43 3iy6B1 ILE 170 HA 0.40 0.29 0.74 -0.75 4.18 4.85 3iy6B1 ILE 170 HB 0.44 -0.08 0.04 -0.04 1.89 2.25 3iy6B1 ILE 170 HG12 0.32 0.03 -0.07 -0.04 1.49 1.73 3iy6B1 ILE 170 HG13 0.77 0.10 0.06 -0.04 1.21 2.10 3iy6B1 ILE 170 HG23 0.10 0.01 -0.07 -0.04 0.93 0.93 3iy6B1 ILE 170 HD13 0.15 -0.03 -0.24 -0.04 0.88 0.72 3iy6B1 SER 171 H 0.38 0.53 0.36 -0.55 8.46 9.17 3iy6B1 SER 171 HA 0.19 0.13 0.60 -0.75 4.49 4.65 3iy6B1 SER 171 HB2 0.19 -0.03 0.08 -0.04 3.95 4.15 3iy6B1 SER 171 HB3 0.16 0.12 -0.28 -0.04 3.93 3.89 3iy6B1 ARG 172 H 0.17 0.27 0.22 -0.55 8.46 8.56 3iy6B1 ARG 172 HA 0.10 0.20 0.73 -0.75 4.34 4.62 3iy6B1 ARG 172 HB2 0.04 0.02 0.11 -0.04 1.90 2.02 3iy6B1 ARG 172 HB3 0.08 0.06 -0.15 -0.04 1.80 1.75 3iy6B1 ARG 172 HG2 0.08 0.03 -0.11 -0.04 1.67 1.63 3iy6B1 ARG 172 HG3 0.07 -0.07 -0.13 -0.04 1.67 1.50 3iy6B1 ARG 172 HD2 0.03 -0.03 -0.08 -0.04 3.22 3.09 3iy6B1 ARG 172 HD3 0.02 -0.04 -0.13 -0.04 3.22 3.03 3iy6B1 ASP 173 H 0.01 0.60 0.21 -0.55 8.40 8.67 3iy6B1 ASP 173 HA 0.08 0.16 0.85 -0.75 4.63 4.97 3iy6B1 ASP 173 HB2 0.21 0.12 -0.10 -0.04 2.71 2.90 3iy6B1 ASP 173 HB3 0.05 -0.04 0.17 -0.04 2.70 2.84 3iy6B1 THR 174 H 0.03 0.28 0.07 -0.55 8.28 8.11 3iy6B1 THR 174 HA -0.02 0.07 0.37 -0.75 4.39 4.05 3iy6B1 THR 174 HB 0.01 0.00 0.10 -0.04 4.32 4.39 3iy6B1 THR 174 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.04 3iy6B1 SER 175 H 0.02 0.00 -0.34 -0.55 8.46 7.60 3iy6B1 SER 175 HA -0.00 0.15 0.55 -0.75 4.49 4.43 3iy6B1 SER 175 HB2 0.01 0.06 0.03 -0.04 3.95 4.01 3iy6B1 SER 175 HB3 0.01 -0.01 0.06 -0.04 3.93 3.96 3iy6B1 LYS 176 H 0.02 0.02 -0.05 -0.55 8.42 7.85 3iy6B1 LYS 176 HA 0.01 0.17 0.55 -0.75 4.32 4.29 3iy6B1 LYS 176 HB2 0.05 -0.07 0.04 -0.04 1.87 1.84 3iy6B1 LYS 176 HB3 0.05 0.00 -0.03 -0.04 1.79 1.77 3iy6B1 LYS 176 HG2 0.03 0.06 0.09 -0.04 1.46 1.60 3iy6B1 LYS 176 HG3 0.03 0.00 0.04 -0.04 1.46 1.49 3iy6B1 LYS 176 HD2 0.06 -0.02 -0.02 -0.04 1.69 1.67 3iy6B1 LYS 176 HD3 0.10 -0.01 -0.04 -0.04 1.68 1.69 3iy6B1 LYS 176 HE2 0.06 0.03 -0.01 -0.04 2.99 3.03 3iy6B1 LYS 176 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.98 3iy6B1 SER 177 H -0.03 0.13 -0.48 -0.55 8.46 7.54 3iy6B1 SER 177 HA -0.08 -0.05 0.33 -0.75 4.49 3.94 3iy6B1 SER 177 HB2 -0.06 0.18 -0.06 -0.04 3.95 3.97 3iy6B1 SER 177 HB3 -0.12 -0.02 0.24 -0.04 3.93 3.99 3iy6B1 GLN 178 H -0.06 0.21 0.12 -0.55 8.47 8.20 3iy6B1 GLN 178 HA -0.11 0.35 0.97 -0.75 4.36 4.82 3iy6B1 GLN 178 HB2 -0.12 -0.16 -0.07 -0.04 2.15 1.76 3iy6B1 GLN 178 HB3 -0.87 0.02 -0.21 -0.04 2.02 0.92 3iy6B1 GLN 178 HG2 -0.04 0.23 -0.21 -0.04 2.40 2.34 3iy6B1 GLN 178 HG3 0.04 -0.06 -0.14 -0.04 2.39 2.19 3iy6B1 GLN 178 HE21 0.08 -0.02 -0.07 -0.04 6.97 6.92 3iy6B1 GLN 178 HE22 0.05 0.03 -0.05 -0.04 7.69 7.68 3iy6B1 VAL 179 H -0.12 0.54 0.32 -0.55 8.24 8.43 3iy6B1 VAL 179 HA -0.02 0.19 1.04 -0.75 4.13 4.59 3iy6B1 VAL 179 HB 0.01 -0.03 -0.08 -0.04 2.12 1.98 3iy6B1 VAL 179 HG13 -0.06 0.05 -0.06 -0.04 0.97 0.86 3iy6B1 VAL 179 HG23 -0.04 0.00 -0.13 -0.04 0.95 0.74 3iy6B1 PHE 180 H 0.35 0.76 0.34 -0.55 8.34 9.24 3iy6B1 PHE 180 HA 0.29 0.41 1.04 -0.75 4.62 5.61 3iy6B1 PHE 180 HB2 0.15 -0.08 -0.08 -0.04 3.15 3.10 3iy6B1 PHE 180 HB3 0.08 0.03 -0.06 -0.04 3.06 3.07 3iy6B1 PHE 180 HD2 0.10 0.12 -0.17 -0.04 7.28 7.28 3iy6B1 PHE 180 HE2 0.06 -0.03 -0.17 -0.04 7.38 7.21 3iy6B1 PHE 180 HZ 0.05 -0.02 -0.13 -0.04 7.32 7.18 3iy6B1 PHE 181 H 0.12 0.54 0.20 -0.55 8.34 8.65 3iy6B1 PHE 181 HA -0.18 0.13 0.65 -0.75 4.62 4.46 3iy6B1 PHE 181 HB2 -2.11 0.03 -0.20 -0.04 3.15 0.83 3iy6B1 PHE 181 HB3 -0.89 -0.03 0.06 -0.04 3.06 2.16 3iy6B1 PHE 181 HD2 -0.42 0.04 -0.11 -0.04 7.28 6.75 3iy6B1 PHE 181 HE2 0.01 0.02 -0.19 -0.04 7.38 7.18 3iy6B1 PHE 181 HZ -0.04 0.02 -0.14 -0.04 7.32 7.11 3iy6B1 LYS 182 H -0.36 0.35 0.07 -0.55 8.42 7.93 3iy6B1 LYS 182 HA -0.24 0.29 1.17 -0.75 4.32 4.79 3iy6B1 LYS 182 HB2 -0.13 -0.03 0.00 -0.04 1.87 1.67 3iy6B1 LYS 182 HB3 -0.16 0.02 0.23 -0.04 1.79 1.83 3iy6B1 LYS 182 HG2 -0.12 -0.05 -0.04 -0.04 1.46 1.21 3iy6B1 LYS 182 HG3 -0.17 0.03 -0.18 -0.04 1.46 1.10 3iy6B1 LYS 182 HD2 -0.12 -0.06 -0.11 -0.04 1.69 1.36 3iy6B1 LYS 182 HD3 -0.17 0.25 -0.07 -0.04 1.68 1.65 3iy6B1 LYS 182 HE2 -0.14 -0.00 -0.01 -0.04 2.99 2.80 3iy6B1 LYS 182 HE3 -0.13 -0.04 -0.06 -0.04 2.99 2.71 3iy6B1 MET 183 H -0.36 0.50 0.20 -0.55 8.47 8.27 3iy6B1 MET 183 HA -0.41 0.09 0.68 -0.75 4.52 4.14 3iy6B1 MET 183 HB2 -0.23 -0.03 -0.00 -0.04 2.15 1.85 3iy6B1 MET 183 HB3 -0.21 -0.01 -0.11 -0.04 2.03 1.67 3iy6B1 MET 183 HG2 -0.39 -0.02 -0.15 -0.04 2.63 2.02 3iy6B1 MET 183 HG3 -0.64 -0.07 -0.21 -0.04 2.56 1.60 3iy6B1 MET 183 HE3 -0.23 -0.00 -0.15 -0.04 2.10 1.68 3iy6B1 SER 184 H -0.19 0.35 0.14 -0.55 8.46 8.22 3iy6B1 SER 184 HA -0.12 0.08 0.96 -0.75 4.49 4.67 3iy6B1 SER 184 HB2 -0.12 0.12 0.15 -0.04 3.95 4.06 3iy6B1 SER 184 HB3 -0.10 -0.06 0.06 -0.04 3.93 3.79 3iy6B1 SER 185 H -0.07 0.31 0.11 -0.55 8.46 8.26 3iy6B1 SER 185 HA -0.05 0.07 0.39 -0.75 4.49 4.14 3iy6B1 SER 185 HB2 -0.06 0.21 0.15 -0.04 3.95 4.21 3iy6B1 SER 185 HB3 -0.04 -0.07 0.17 -0.04 3.93 3.95 3iy6B1 LEU 186 H -0.07 0.56 -0.26 -0.55 8.37 8.06 3iy6B1 LEU 186 HA -0.05 0.04 0.16 -0.75 4.35 3.74 3iy6B1 LEU 186 HB2 -0.05 -0.07 -0.12 -0.04 1.64 1.36 3iy6B1 LEU 186 HB3 -0.04 0.02 -0.24 -0.04 1.64 1.34 3iy6B1 LEU 186 HG -0.10 0.11 -0.37 -0.04 1.64 1.24 3iy6B1 LEU 186 HD13 -0.09 -0.01 -0.38 -0.04 0.93 0.40 3iy6B1 LEU 186 HD23 -0.08 0.00 -0.18 -0.04 0.89 0.59 3iy6B1 GLN 187 H -0.01 0.14 0.13 -0.55 8.47 8.18 3iy6B1 GLN 187 HA -0.01 0.22 0.89 -0.75 4.36 4.70 3iy6B1 GLN 187 HB2 0.00 -0.01 0.01 -0.04 2.15 2.11 3iy6B1 GLN 187 HB3 -0.00 -0.14 0.12 -0.04 2.02 1.95 3iy6B1 GLN 187 HG2 -0.01 0.03 0.00 -0.04 2.40 2.37 3iy6B1 GLN 187 HG3 -0.02 0.21 -0.07 -0.04 2.39 2.47 3iy6B1 GLN 187 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.93 3iy6B1 GLN 187 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 3iy6B1 THR 188 H -0.00 0.19 0.17 -0.55 8.28 8.09 3iy6B1 THR 188 HA 0.00 0.21 0.37 -0.75 4.39 4.21 3iy6B1 THR 188 HB -0.00 0.02 0.16 -0.04 4.32 4.45 3iy6B1 THR 188 HG23 0.00 0.01 0.06 -0.04 1.22 1.25 3iy6B1 GLU 189 H 0.01 0.05 -0.21 -0.55 8.60 7.90 3iy6B1 GLU 189 HA 0.02 0.14 0.41 -0.75 4.29 4.10 3iy6B1 GLU 189 HB2 0.02 0.03 0.11 -0.04 2.09 2.21 3iy6B1 GLU 189 HB3 0.01 -0.05 0.08 -0.04 1.99 2.00 3iy6B1 GLU 189 HG2 0.02 -0.09 -0.15 -0.04 2.34 2.07 3iy6B1 GLU 189 HG3 0.03 0.06 -0.35 -0.04 2.34 2.04 3iy6B1 ASP 190 H 0.03 0.38 -0.56 -0.55 8.40 7.70 3iy6B1 ASP 190 HA 0.10 0.15 0.60 -0.75 4.63 4.72 3iy6B1 ASP 190 HB2 0.03 0.07 -0.07 -0.04 2.71 2.71 3iy6B1 ASP 190 HB3 0.12 -0.01 -0.02 -0.04 2.70 2.75 3iy6B1 THR 191 H 0.04 0.26 -0.16 -0.55 8.28 7.87 3iy6B1 THR 191 HA 0.06 0.10 0.45 -0.75 4.39 4.25 3iy6B1 THR 191 HB 0.02 -0.01 0.18 -0.04 4.32 4.47 3iy6B1 THR 191 HG23 0.02 -0.01 0.03 -0.04 1.22 1.21 3iy6B1 ALA 192 H 0.12 0.55 0.44 -0.55 8.40 8.96 3iy6B1 ALA 192 HA 0.00 -0.03 0.41 -0.75 4.34 3.97 3iy6B1 ALA 192 HB3 -0.11 0.07 -0.26 -0.04 1.41 1.07 3iy6B1 THR 193 H -0.08 0.69 0.32 -0.55 8.28 8.66 3iy6B1 THR 193 HA -0.05 0.03 0.64 -0.75 4.39 4.25 3iy6B1 THR 193 HB -0.11 0.15 0.22 -0.04 4.32 4.53 3iy6B1 THR 193 HG23 -0.72 -0.03 -0.21 -0.04 1.22 0.22 3iy6B1 TYR 194 H -0.01 0.39 0.20 -0.55 8.29 8.33 3iy6B1 TYR 194 HA -0.09 0.20 1.06 -0.75 4.56 4.97 3iy6B1 TYR 194 HB2 -0.10 0.11 0.10 -0.04 3.06 3.12 3iy6B1 TYR 194 HB3 -0.05 0.00 -0.09 -0.04 2.98 2.79 3iy6B1 TYR 194 HD2 -0.20 0.00 -0.22 -0.04 7.15 6.70 3iy6B1 TYR 194 HE2 -0.03 0.05 -0.11 -0.04 6.85 6.72 3iy6B1 TYR 195 H 0.16 0.70 0.35 -0.55 8.29 8.96 3iy6B1 TYR 195 HA 0.04 0.10 0.92 -0.75 4.56 4.86 3iy6B1 TYR 195 HB2 -0.00 0.05 0.02 -0.04 3.06 3.09 3iy6B1 TYR 195 HB3 -0.06 -0.03 0.07 -0.04 2.98 2.93 3iy6B1 TYR 195 HD2 -0.11 0.02 -0.20 -0.04 7.15 6.82 3iy6B1 TYR 195 HE2 -0.09 0.05 -0.28 -0.04 6.85 6.49 3iy6B1 CYS 196 H -0.19 0.15 0.27 -0.55 8.50 8.18 3iy6B1 CYS 196 HA -0.50 0.57 1.01 -0.75 4.58 4.90 3iy6B1 CYS 196 HB2 -0.79 -0.00 -0.10 -0.04 2.97 2.03 3iy6B1 CYS 196 HB3 -1.94 0.04 -0.07 -0.04 2.97 0.95 3iy6B1 ALA 197 H -0.11 0.10 0.35 -0.55 8.40 8.19 3iy6B1 ALA 197 HA 0.37 0.10 0.77 -0.75 4.34 4.83 3iy6B1 ALA 197 HB3 -0.26 0.03 -0.41 -0.04 1.41 0.74 3iy6B1 ARG 198 H 0.31 0.52 0.24 -0.55 8.46 8.98 3iy6B1 ARG 198 HA 0.20 0.42 0.90 -0.75 4.34 5.10 3iy6B1 ARG 198 HB2 -0.32 -0.07 -0.14 -0.04 1.90 1.32 3iy6B1 ARG 198 HB3 -0.11 0.13 0.08 -0.04 1.80 1.87 3iy6B1 ARG 198 HG2 -0.79 -0.04 -0.10 -0.04 1.67 0.71 3iy6B1 ARG 198 HG3 -0.51 -0.11 -0.01 -0.04 1.67 0.99 3iy6B1 ARG 198 HD2 -0.18 0.20 -0.03 -0.04 3.22 3.17 3iy6B1 ARG 198 HD3 -0.43 -0.07 -0.08 -0.04 3.22 2.60 3iy6B1 PRO 199 HA 0.04 0.24 1.16 -0.51 4.44 5.37 3iy6B1 PRO 199 HB2 -0.13 -0.09 -0.09 -0.04 2.28 1.93 3iy6B1 PRO 199 HB3 0.15 0.05 -0.11 -0.04 2.02 2.07 3iy6B1 PRO 199 HG2 0.07 -0.07 0.15 -0.04 2.03 2.14 3iy6B1 PRO 199 HG3 -0.03 0.02 -0.01 -0.04 2.03 1.96 3iy6B1 PRO 199 HD2 0.29 0.01 0.00 -0.04 3.68 3.94 3iy6B1 PRO 199 HD3 0.48 0.17 -0.39 -0.04 3.65 3.87 3iy6B1 GLU 200 H 0.03 0.29 -0.05 -0.55 8.60 8.32 3iy6B1 GLU 200 HA 0.03 0.18 0.57 -0.75 4.29 4.32 3iy6B1 GLU 200 HB2 -0.10 0.04 -0.04 -0.04 2.09 1.95 3iy6B1 GLU 200 HB3 0.22 -0.05 0.05 -0.04 1.99 2.16 3iy6B1 GLU 200 HG2 0.27 -0.02 0.16 -0.04 2.34 2.70 3iy6B1 GLU 200 HG3 0.04 0.04 0.05 -0.04 2.34 2.43 3iy6B1 LEU 201 H -0.11 0.23 -0.72 -0.55 8.37 7.23 3iy6B1 LEU 201 HA -0.49 0.25 0.91 -0.75 4.35 4.26 3iy6B1 LEU 201 HB2 -0.61 0.02 -0.19 -0.04 1.64 0.82 3iy6B1 LEU 201 HB3 -0.65 0.06 0.00 -0.04 1.64 1.02 3iy6B1 LEU 201 HG -2.24 0.06 -0.20 -0.04 1.64 -0.78 3iy6B1 LEU 201 HD13 -2.26 -0.19 -0.22 -0.04 0.93 -1.78 3iy6B1 LEU 201 HD23 -1.12 0.09 -0.08 -0.04 0.89 -0.26 3iy6B1 PRO 202 HA -0.03 0.02 0.58 -0.51 4.44 4.50 3iy6B1 PRO 202 HB2 -0.01 -0.08 0.05 -0.04 2.28 2.19 3iy6B1 PRO 202 HB3 0.02 0.12 0.11 -0.04 2.02 2.23 3iy6B1 PRO 202 HG2 -0.08 -0.03 0.12 -0.04 2.03 1.99 3iy6B1 PRO 202 HG3 -0.00 0.10 0.07 -0.04 2.03 2.15 3iy6B1 PRO 202 HD2 -0.24 0.15 0.18 -0.04 3.68 3.73 3iy6B1 PRO 202 HD3 0.01 0.21 -0.04 -0.04 3.65 3.78 3iy6B1 GLY 203 H -0.05 0.14 0.26 -0.55 8.43 8.24 3iy6B1 GLY 203 HA2 -0.19 0.24 0.35 -0.51 4.01 3.90 3iy6B1 GLY 203 HA3 -0.03 0.03 0.37 -0.51 4.01 3.87 3iy6B1 LEU 204 H -0.01 0.00 -0.55 -0.55 8.37 7.27 3iy6B1 LEU 204 HA -0.00 0.07 0.54 -0.75 4.35 4.20 3iy6B1 LEU 204 HB2 -0.01 0.01 -0.03 -0.04 1.64 1.56 3iy6B1 LEU 204 HB3 0.01 0.05 -0.08 -0.04 1.64 1.58 3iy6B1 LEU 204 HG 0.03 -0.08 0.02 -0.04 1.64 1.57 3iy6B1 LEU 204 HD13 0.01 0.01 0.00 -0.04 0.93 0.92 3iy6B1 LEU 204 HD23 0.01 0.01 0.04 -0.04 0.89 0.91 3iy6B1 THR 205 H -0.07 0.47 -0.15 -0.55 8.28 7.97 3iy6B1 THR 205 HA 0.08 0.25 0.93 -0.75 4.39 4.90 3iy6B1 THR 205 HB 0.03 0.01 0.14 -0.04 4.32 4.45 3iy6B1 THR 205 HG23 0.02 -0.02 -0.14 -0.04 1.22 1.04 3iy6B1 TYR 206 H -0.07 0.25 -0.38 -0.55 8.29 7.53 3iy6B1 TYR 206 HA -0.07 0.04 0.24 -0.75 4.56 4.01 3iy6B1 TYR 206 HB2 -0.05 0.14 -0.36 -0.04 3.06 2.76 3iy6B1 TYR 206 HB3 -0.06 -0.04 0.23 -0.04 2.98 3.06 3iy6B1 TYR 206 HD2 -0.03 -0.01 -0.10 -0.04 7.15 6.97 3iy6B1 TYR 206 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 3iy6B1 GLY 207 H -0.29 0.26 -0.15 -0.55 8.43 7.71 3iy6B1 GLY 207 HA2 -0.27 0.18 0.01 -0.51 4.01 3.42 3iy6B1 GLY 207 HA3 -0.60 0.01 0.35 -0.51 4.01 3.27 3iy6B1 VAL 208 H -0.58 0.14 -0.10 -0.55 8.24 7.14 3iy6B1 VAL 208 HA -0.57 0.30 0.52 -0.75 4.13 3.63 3iy6B1 VAL 208 HB -0.41 -0.04 -0.08 -0.04 2.12 1.55 3iy6B1 VAL 208 HG13 -0.20 0.00 0.00 -0.04 0.97 0.73 3iy6B1 VAL 208 HG23 -0.32 -0.01 -0.27 -0.04 0.95 0.31 3iy6B1 TRP 209 H -1.30 0.07 -0.06 -0.55 7.97 6.14 3iy6B1 TRP 209 HA -0.51 0.03 0.45 -0.75 4.62 3.83 3iy6B1 TRP 209 HB2 -0.22 -0.11 -0.26 -0.04 3.23 2.60 3iy6B1 TRP 209 HB3 -0.22 0.05 -0.13 -0.04 3.23 2.89 3iy6B1 TRP 209 HD1 -0.22 0.01 0.02 -0.04 7.22 6.98 3iy6B1 TRP 209 HE1 -0.10 0.04 -0.01 -0.04 10.20 10.08 3iy6B1 TRP 209 HE3 -0.10 0.18 -0.03 -0.04 7.59 7.60 3iy6B1 TRP 209 HZ2 -0.05 0.02 -0.03 -0.04 7.44 7.34 3iy6B1 TRP 209 HZ3 -0.04 0.04 0.08 -0.04 7.13 7.17 3iy6B1 TRP 209 HH2 -0.03 -0.00 -0.01 -0.04 7.19 7.11 3iy6B1 PHE 210 H -0.19 0.13 0.05 -0.55 8.34 7.78 3iy6B1 PHE 210 HA -0.25 0.29 0.95 -0.75 4.62 4.86 3iy6B1 PHE 210 HB2 -0.33 -0.06 0.10 -0.04 3.15 2.82 3iy6B1 PHE 210 HB3 -0.53 0.02 -0.17 -0.04 3.06 2.33 3iy6B1 PHE 210 HD2 -0.51 0.01 -0.20 -0.04 7.28 6.53 3iy6B1 PHE 210 HE2 -0.54 -0.08 -0.11 -0.04 7.38 6.60 3iy6B1 PHE 210 HZ -0.46 -0.10 -0.08 -0.04 7.32 6.64 3iy6B1 PRO 211 HA -0.01 -0.01 0.75 -0.51 4.44 4.66 3iy6B1 PRO 211 HB2 -0.08 -0.04 0.14 -0.04 2.28 2.27 3iy6B1 PRO 211 HB3 -0.07 0.03 0.07 -0.04 2.02 2.00 3iy6B1 PRO 211 HG2 -0.19 0.00 -0.18 -0.04 2.03 1.62 3iy6B1 PRO 211 HG3 -0.10 -0.00 -0.02 -0.04 2.03 1.87 3iy6B1 PRO 211 HD2 -0.02 0.11 0.36 -0.04 3.68 4.09 3iy6B1 PRO 211 HD3 0.01 -0.03 -0.28 -0.04 3.65 3.31 3iy6B1 TYR 212 H 0.17 0.09 0.19 -0.55 8.29 8.20 3iy6B1 TYR 212 HA 0.21 0.12 0.72 -0.75 4.56 4.85 3iy6B1 TYR 212 HB2 -0.03 0.02 0.14 -0.04 3.06 3.15 3iy6B1 TYR 212 HB3 -0.10 -0.16 0.27 -0.04 2.98 2.95 3iy6B1 TYR 212 HD2 -0.06 0.03 -0.07 -0.04 7.15 7.00 3iy6B1 TYR 212 HE2 0.00 -0.02 -0.13 -0.04 6.85 6.67 3iy6B1 TRP 213 H 0.06 -0.43 0.42 -0.55 7.97 7.48 3iy6B1 TRP 213 HA 0.05 0.04 0.42 -0.75 4.62 4.38 3iy6B1 TRP 213 HB2 0.06 -0.02 0.16 -0.04 3.23 3.39 3iy6B1 TRP 213 HB3 0.03 0.18 0.13 -0.04 3.23 3.52 3iy6B1 TRP 213 HD1 -0.00 0.13 -0.26 -0.04 7.22 7.04 3iy6B1 TRP 213 HE1 -0.04 -0.20 -0.36 -0.04 10.20 9.57 3iy6B1 TRP 213 HE3 0.07 0.02 -0.00 -0.04 7.59 7.63 3iy6B1 TRP 213 HZ2 -0.05 -0.01 -0.29 -0.04 7.44 7.04 3iy6B1 TRP 213 HZ3 0.02 0.36 -0.27 -0.04 7.13 7.20 3iy6B1 TRP 213 HH2 -0.05 -0.00 -0.43 -0.04 7.19 6.67 3iy6B1 GLY 214 H -0.14 -0.26 0.38 -0.55 8.43 7.86 3iy6B1 GLY 214 HA2 -0.25 0.24 0.95 -0.51 4.01 4.45 3iy6B1 GLY 214 HA3 -0.24 -0.04 0.50 -0.51 4.01 3.72 3iy6B1 GLN 215 H 0.01 0.23 0.26 -0.55 8.47 8.42 3iy6B1 GLN 215 HA 0.10 0.19 0.87 -0.75 4.36 4.76 3iy6B1 GLN 215 HB2 0.05 0.01 0.04 -0.04 2.15 2.21 3iy6B1 GLN 215 HB3 0.04 0.05 0.08 -0.04 2.02 2.15 3iy6B1 GLN 215 HG2 0.05 -0.02 0.17 -0.04 2.40 2.56 3iy6B1 GLN 215 HG3 0.05 0.01 0.11 -0.04 2.39 2.52 3iy6B1 GLN 215 HE21 0.03 -0.02 0.01 -0.04 6.97 6.96 3iy6B1 GLN 215 HE22 0.04 0.02 0.00 -0.04 7.69 7.71 3iy6B1 GLY 216 H 0.07 -0.00 0.05 -0.55 8.43 7.99 3iy6B1 GLY 216 HA2 -0.45 0.14 0.20 -0.51 4.01 3.39 3iy6B1 GLY 216 HA3 -0.14 0.13 0.81 -0.51 4.01 4.29 3iy6B1 THR 217 H -0.14 0.00 0.03 -0.55 8.28 7.62 3iy6B1 THR 217 HA -0.02 -0.02 0.44 -0.75 4.39 4.04 3iy6B1 THR 217 HB 0.01 0.49 0.52 -0.04 4.32 5.30 3iy6B1 THR 217 HG23 0.03 0.10 -0.01 -0.04 1.22 1.29 3iy6B1 LEU 218 H -0.02 0.15 0.17 -0.55 8.37 8.12 3iy6B1 LEU 218 HA 0.01 0.15 0.64 -0.75 4.35 4.40 3iy6B1 LEU 218 HB2 -0.02 -0.03 0.11 -0.04 1.64 1.67 3iy6B1 LEU 218 HB3 -0.01 -0.03 0.14 -0.04 1.64 1.70 3iy6B1 LEU 218 HG 0.00 0.08 -0.36 -0.04 1.64 1.32 3iy6B1 LEU 218 HD13 -0.00 0.02 -0.21 -0.04 0.93 0.69 3iy6B1 LEU 218 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 3iy6B1 VAL 219 H 0.08 0.64 0.45 -0.55 8.24 8.85 3iy6B1 VAL 219 HA -0.05 0.10 0.97 -0.75 4.13 4.39 3iy6B1 VAL 219 HB -0.01 0.08 0.17 -0.04 2.12 2.33 3iy6B1 VAL 219 HG13 -0.10 -0.02 -0.28 -0.04 0.97 0.53 3iy6B1 VAL 219 HG23 -0.31 0.02 -0.11 -0.04 0.95 0.51 3iy6B1 THR 220 H -0.03 0.82 0.25 -0.55 8.28 8.78 3iy6B1 THR 220 HA 0.01 0.11 0.96 -0.75 4.39 4.72 3iy6B1 THR 220 HB -0.01 -0.08 0.09 -0.04 4.32 4.28 3iy6B1 THR 220 HG23 -0.00 0.00 -0.13 -0.04 1.22 1.05 3iy6B1 VAL 221 H 0.00 0.16 0.08 -0.55 8.24 7.93 3iy6B1 VAL 221 HA -0.02 0.33 0.86 -0.75 4.13 4.55 3iy6B1 VAL 221 HB -0.00 -0.04 0.14 -0.04 2.12 2.17 3iy6B1 VAL 221 HG13 -0.02 -0.02 -0.57 -0.04 0.97 0.32 3iy6B1 VAL 221 HG23 -0.02 0.03 -0.25 -0.04 0.95 0.67 3iy6B1 SER 222 H -0.01 0.56 0.13 -0.55 8.46 8.59 3iy6B1 SER 222 HA -0.01 0.17 0.57 -0.75 4.49 4.47 3iy6B1 SER 222 HB2 -0.00 0.06 -0.28 -0.04 3.95 3.69 3iy6B1 SER 222 HB3 -0.01 -0.01 -0.07 -0.04 3.93 3.80