============================================================================= 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 27 1.000 56.855 -23.573 110.926 -99.200 -91.000 PHE 29 1.000 58.633 -26.947 105.349 -99.200 -91.000 TYR 32 0.840 51.976 -25.621 111.739 -99.200 -91.000 TRP 33 1.040 50.160 -32.951 111.074 -99.200 -91.000 TRP6 33 1.020 50.545 -34.724 112.605 -99.200 -91.000 TRP 36 1.040 52.997 -30.352 123.038 -99.200 -91.000 TRP6 36 1.020 55.185 -29.876 123.760 -99.200 -91.000 TRP 47 1.040 47.543 -36.751 119.627 -99.200 -91.000 TRP6 47 1.020 45.418 -36.181 120.411 -99.200 -91.000 PHE 58 1.000 46.127 -20.930 118.223 -99.200 -91.000 HIS 61 0.900 40.789 -31.652 116.682 -99.200 -91.000 TYR 62 0.840 43.645 -29.897 124.108 -99.200 -91.000 PHE 70 1.000 48.174 -32.115 130.455 -99.200 -91.000 TYR 82 0.840 55.385 -20.310 124.322 -99.200 -91.000 TYR 96 0.840 54.528 -34.567 128.953 -99.200 -91.000 TYR 97 0.840 59.404 -38.956 123.391 -99.200 -91.000 PHE 104 1.000 55.736 -30.323 102.748 -99.200 -91.000 TYR 105 0.840 48.325 -37.070 98.473 -99.200 -91.000 TYR 106 0.840 51.911 -40.233 102.515 -99.200 -91.000 TYR 110 0.840 60.365 -33.426 109.474 -99.200 -91.000 TRP 111 1.040 58.203 -38.401 116.201 -99.200 -91.000 TRP6 111 1.020 57.256 -39.226 118.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iy5B1 GLU 109 HA -0.01 -0.06 0.21 -0.75 4.29 3.68 3iy5B1 GLU 109 HB2 -0.02 -0.02 -0.05 -0.04 2.09 1.96 3iy5B1 GLU 109 HB3 0.02 -0.01 0.05 -0.04 1.99 2.01 3iy5B1 GLU 109 HG2 0.07 -0.01 -0.00 -0.04 2.34 2.36 3iy5B1 GLU 109 HG3 0.09 -0.00 0.04 -0.04 2.34 2.43 3iy5B1 VAL 110 H -0.09 0.21 0.15 -0.55 8.24 7.97 3iy5B1 VAL 110 HA -0.21 0.13 0.41 -0.75 4.13 3.70 3iy5B1 VAL 110 HB -0.24 -0.12 -0.05 -0.04 2.12 1.67 3iy5B1 VAL 110 HG13 -0.93 0.15 0.14 -0.04 0.97 0.29 3iy5B1 VAL 110 HG23 -0.12 -0.01 -0.25 -0.04 0.95 0.53 3iy5B1 LYS 111 H -0.15 0.22 -0.01 -0.55 8.42 7.93 3iy5B1 LYS 111 HA -0.06 0.09 0.59 -0.75 4.32 4.19 3iy5B1 LYS 111 HB2 -0.08 -0.07 0.10 -0.04 1.87 1.79 3iy5B1 LYS 111 HB3 -0.05 0.02 0.06 -0.04 1.79 1.78 3iy5B1 LYS 111 HG2 -0.04 0.18 -0.01 -0.04 1.46 1.55 3iy5B1 LYS 111 HG3 -0.07 -0.13 -0.71 -0.04 1.46 0.52 3iy5B1 LYS 111 HD2 -0.04 -0.05 -0.08 -0.04 1.69 1.48 3iy5B1 LYS 111 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 3iy5B1 LYS 111 HE2 -0.02 0.04 -0.02 -0.04 2.99 2.94 3iy5B1 LYS 111 HE3 -0.04 -0.02 -0.10 -0.04 2.99 2.80 3iy5B1 LEU 112 H -0.06 0.24 0.16 -0.55 8.37 8.17 3iy5B1 LEU 112 HA -0.13 0.34 0.98 -0.75 4.35 4.79 3iy5B1 LEU 112 HB2 -0.07 0.05 0.11 -0.04 1.64 1.69 3iy5B1 LEU 112 HB3 -0.12 -0.05 -0.03 -0.04 1.64 1.40 3iy5B1 LEU 112 HG -0.23 0.04 -0.07 -0.04 1.64 1.35 3iy5B1 LEU 112 HD13 -0.14 -0.02 -0.13 -0.04 0.93 0.60 3iy5B1 LEU 112 HD23 -0.23 -0.02 -0.20 -0.04 0.89 0.40 3iy5B1 GLN 113 H -0.09 0.36 0.18 -0.55 8.47 8.37 3iy5B1 GLN 113 HA -0.02 0.14 1.08 -0.75 4.36 4.81 3iy5B1 GLN 113 HB2 -0.03 0.01 -0.10 -0.04 2.15 1.99 3iy5B1 GLN 113 HB3 -0.04 -0.02 0.14 -0.04 2.02 2.05 3iy5B1 GLN 113 HG2 -0.01 0.01 -0.15 -0.04 2.40 2.22 3iy5B1 GLN 113 HG3 -0.00 0.02 0.07 -0.04 2.39 2.44 3iy5B1 GLN 113 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.90 3iy5B1 GLN 113 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.58 3iy5B1 GLU 114 H 0.02 0.15 0.23 -0.55 8.60 8.45 3iy5B1 GLU 114 HA 0.02 0.07 0.80 -0.75 4.29 4.42 3iy5B1 GLU 114 HB2 0.19 0.18 0.16 -0.04 2.09 2.57 3iy5B1 GLU 114 HB3 0.04 -0.05 0.18 -0.04 1.99 2.12 3iy5B1 GLU 114 HG2 0.07 -0.07 0.30 -0.04 2.34 2.60 3iy5B1 GLU 114 HG3 0.12 0.09 -0.07 -0.04 2.34 2.45 3iy5B1 SER 115 H 0.02 0.10 0.05 -0.55 8.46 8.08 3iy5B1 SER 115 HA 0.00 0.19 0.88 -0.75 4.49 4.81 3iy5B1 SER 115 HB2 -0.02 0.02 -0.10 -0.04 3.95 3.82 3iy5B1 SER 115 HB3 -0.03 0.01 0.02 -0.04 3.93 3.89 3iy5B1 GLY 116 H -0.02 0.17 0.16 -0.55 8.43 8.19 3iy5B1 GLY 116 HA2 -0.04 0.04 0.28 -0.51 4.01 3.79 3iy5B1 GLY 116 HA3 -0.06 0.18 0.33 -0.51 4.01 3.95 3iy5B1 GLY 117 H -0.02 -0.01 -0.10 -0.55 8.43 7.75 3iy5B1 GLY 117 HA2 -0.08 0.03 0.24 -0.51 4.01 3.69 3iy5B1 GLY 117 HA3 -0.03 0.05 0.30 -0.51 4.01 3.82 3iy5B1 GLY 118 H -0.04 0.49 0.34 -0.55 8.43 8.68 3iy5B1 GLY 118 HA2 -0.02 -0.00 0.35 -0.51 4.01 3.82 3iy5B1 GLY 118 HA3 -0.04 0.12 0.61 -0.51 4.01 4.19 3iy5B1 LEU 119 H -0.03 0.36 0.19 -0.55 8.37 8.34 3iy5B1 LEU 119 HA -0.03 0.09 0.80 -0.75 4.35 4.46 3iy5B1 LEU 119 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.67 3iy5B1 LEU 119 HB3 -0.02 -0.10 -0.21 -0.04 1.64 1.28 3iy5B1 LEU 119 HG -0.02 -0.00 -0.22 -0.04 1.64 1.36 3iy5B1 LEU 119 HD13 -0.01 0.02 -0.14 -0.04 0.93 0.75 3iy5B1 LEU 119 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 3iy5B1 VAL 120 H -0.03 0.58 0.33 -0.55 8.24 8.57 3iy5B1 VAL 120 HA -0.03 0.16 1.04 -0.75 4.13 4.54 3iy5B1 VAL 120 HB -0.04 0.19 -0.25 -0.04 2.12 1.98 3iy5B1 VAL 120 HG13 -0.05 -0.01 -0.02 -0.04 0.97 0.85 3iy5B1 VAL 120 HG23 -0.07 -0.02 -0.27 -0.04 0.95 0.55 3iy5B1 GLN 121 H -0.02 0.06 0.17 -0.55 8.47 8.13 3iy5B1 GLN 121 HA -0.01 0.29 0.48 -0.75 4.36 4.36 3iy5B1 GLN 121 HB2 -0.02 -0.10 0.18 -0.04 2.15 2.18 3iy5B1 GLN 121 HB3 -0.01 0.09 0.08 -0.04 2.02 2.14 3iy5B1 GLN 121 HG2 -0.01 -0.01 0.15 -0.04 2.40 2.49 3iy5B1 GLN 121 HG3 -0.01 0.14 0.09 -0.04 2.39 2.57 3iy5B1 GLN 121 HE21 -0.01 -0.04 0.04 -0.04 6.97 6.91 3iy5B1 GLN 121 HE22 -0.01 0.01 0.05 -0.04 7.69 7.69 3iy5B1 PRO 122 HA -0.01 0.05 0.37 -0.51 4.44 4.34 3iy5B1 PRO 122 HB2 -0.00 0.04 -0.03 -0.04 2.28 2.25 3iy5B1 PRO 122 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 3iy5B1 PRO 122 HG2 -0.00 -0.00 -0.02 -0.04 2.03 1.97 3iy5B1 PRO 122 HG3 -0.00 -0.03 -0.19 -0.04 2.03 1.77 3iy5B1 PRO 122 HD2 -0.01 0.10 0.15 -0.04 3.68 3.88 3iy5B1 PRO 122 HD3 -0.01 0.19 -0.00 -0.04 3.65 3.79 3iy5B1 GLY 123 H -0.01 0.45 0.06 -0.55 8.43 8.39 3iy5B1 GLY 123 HA2 -0.01 -0.03 0.23 -0.51 4.01 3.70 3iy5B1 GLY 123 HA3 -0.01 0.11 0.56 -0.51 4.01 4.16 3iy5B1 GLY 124 H -0.03 0.35 -0.64 -0.55 8.43 7.56 3iy5B1 GLY 124 HA2 -0.04 -0.01 0.28 -0.51 4.01 3.73 3iy5B1 GLY 124 HA3 -0.04 0.08 0.24 -0.51 4.01 3.78 3iy5B1 SER 125 H -0.05 0.09 0.23 -0.55 8.46 8.17 3iy5B1 SER 125 HA -0.10 0.34 0.98 -0.75 4.49 4.96 3iy5B1 SER 125 HB2 -0.06 -0.04 0.08 -0.04 3.95 3.89 3iy5B1 SER 125 HB3 -0.07 0.03 0.15 -0.04 3.93 4.00 3iy5B1 MET 126 H -0.16 0.33 0.31 -0.55 8.47 8.41 3iy5B1 MET 126 HA -0.12 0.16 0.58 -0.75 4.52 4.39 3iy5B1 MET 126 HB2 -0.30 -0.06 -0.00 -0.04 2.15 1.75 3iy5B1 MET 126 HB3 -0.21 -0.06 0.10 -0.04 2.03 1.81 3iy5B1 MET 126 HG2 -0.14 0.25 -0.41 -0.04 2.63 2.29 3iy5B1 MET 126 HG3 -0.23 0.02 -0.31 -0.04 2.56 2.00 3iy5B1 MET 126 HE3 -0.10 0.02 -0.14 -0.04 2.10 1.84 3iy5B1 LYS 127 H -0.15 0.23 -0.03 -0.55 8.42 7.91 3iy5B1 LYS 127 HA -0.16 0.05 0.25 -0.75 4.32 3.70 3iy5B1 LYS 127 HB2 -0.04 0.06 -0.23 -0.04 1.87 1.62 3iy5B1 LYS 127 HB3 0.00 -0.01 0.11 -0.04 1.79 1.86 3iy5B1 LYS 127 HG2 0.17 0.07 -0.08 -0.04 1.46 1.58 3iy5B1 LYS 127 HG3 0.03 -0.04 -0.01 -0.04 1.46 1.40 3iy5B1 LYS 127 HD2 0.04 0.01 -0.04 -0.04 1.69 1.66 3iy5B1 LYS 127 HD3 0.26 -0.01 -0.04 -0.04 1.68 1.85 3iy5B1 LYS 127 HE2 -0.11 -0.01 -0.04 -0.04 2.99 2.79 3iy5B1 LYS 127 HE3 0.02 -0.05 -0.06 -0.04 2.99 2.87 3iy5B1 LEU 128 H -0.37 0.25 0.08 -0.55 8.37 7.78 3iy5B1 LEU 128 HA -0.16 0.14 0.49 -0.75 4.35 4.07 3iy5B1 LEU 128 HB2 -0.95 -0.02 0.09 -0.04 1.64 0.72 3iy5B1 LEU 128 HB3 -0.38 0.10 0.04 -0.04 1.64 1.37 3iy5B1 LEU 128 HG -0.77 -0.02 -0.01 -0.04 1.64 0.80 3iy5B1 LEU 128 HD13 -0.07 0.01 -0.02 -0.04 0.93 0.81 3iy5B1 LEU 128 HD23 -0.58 0.01 -0.01 -0.04 0.89 0.28 3iy5B1 SER 129 H 0.10 0.41 0.41 -0.55 8.46 8.83 3iy5B1 SER 129 HA 0.03 0.21 0.70 -0.75 4.49 4.68 3iy5B1 SER 129 HB2 -0.09 -0.13 0.06 -0.04 3.95 3.75 3iy5B1 SER 129 HB3 -0.29 -0.07 0.10 -0.04 3.93 3.62 3iy5B1 CYS 130 H -0.10 0.28 0.18 -0.55 8.50 8.31 3iy5B1 CYS 130 HA -0.06 0.37 0.39 -0.75 4.58 4.52 3iy5B1 CYS 130 HB2 -0.16 -0.05 -0.13 -0.04 2.97 2.58 3iy5B1 CYS 130 HB3 -0.08 0.06 0.31 -0.04 2.97 3.22 3iy5B1 VAL 131 H -0.12 0.34 0.27 -0.55 8.24 8.18 3iy5B1 VAL 131 HA -0.17 0.16 0.95 -0.75 4.13 4.32 3iy5B1 VAL 131 HB -0.11 -0.06 -0.01 -0.04 2.12 1.90 3iy5B1 VAL 131 HG13 -0.08 0.01 0.07 -0.04 0.97 0.93 3iy5B1 VAL 131 HG23 -0.08 0.05 -0.09 -0.04 0.95 0.79 3iy5B1 ALA 132 H -0.27 0.61 0.29 -0.55 8.40 8.48 3iy5B1 ALA 132 HA -0.28 0.05 0.69 -0.75 4.34 4.05 3iy5B1 ALA 132 HB3 -0.67 -0.00 0.03 -0.04 1.41 0.73 3iy5B1 SER 133 H -0.17 0.26 0.35 -0.55 8.46 8.36 3iy5B1 SER 133 HA -0.06 0.21 0.78 -0.75 4.49 4.66 3iy5B1 SER 133 HB2 -0.08 0.06 -0.04 -0.04 3.95 3.86 3iy5B1 SER 133 HB3 -0.08 -0.06 0.04 -0.04 3.93 3.79 3iy5B1 GLY 134 H -0.05 0.18 0.03 -0.55 8.43 8.04 3iy5B1 GLY 134 HA2 -0.08 0.01 0.31 -0.51 4.01 3.74 3iy5B1 GLY 134 HA3 -0.11 0.10 0.45 -0.51 4.01 3.94 3iy5B1 PHE 135 H -0.08 0.40 -0.43 -0.55 8.34 7.67 3iy5B1 PHE 135 HA -1.09 0.03 0.21 -0.75 4.62 3.01 3iy5B1 PHE 135 HB2 -0.25 0.02 -0.02 -0.04 3.15 2.86 3iy5B1 PHE 135 HB3 -0.24 0.02 -0.04 -0.04 3.06 2.75 3iy5B1 PHE 135 HD2 -0.06 0.05 -0.28 -0.04 7.28 6.95 3iy5B1 PHE 135 HE2 -0.18 0.05 -0.15 -0.04 7.38 7.07 3iy5B1 PHE 135 HZ 0.01 -0.03 -0.13 -0.04 7.32 7.12 3iy5B1 THR 136 H -0.89 0.28 -0.66 -0.55 8.28 6.46 3iy5B1 THR 136 HA -1.17 0.06 -0.06 -0.75 4.39 2.46 3iy5B1 THR 136 HB -0.20 0.13 0.16 -0.04 4.32 4.37 3iy5B1 THR 136 HG23 -0.10 -0.02 0.10 -0.04 1.22 1.15 3iy5B1 PHE 137 H -1.18 0.22 -0.23 -0.55 8.34 6.60 3iy5B1 PHE 137 HA -0.05 0.23 1.01 -0.75 4.62 5.05 3iy5B1 PHE 137 HB2 0.26 -0.02 0.04 -0.04 3.15 3.39 3iy5B1 PHE 137 HB3 0.16 0.03 0.00 -0.04 3.06 3.22 3iy5B1 PHE 137 HD2 0.21 0.06 0.08 -0.04 7.28 7.60 3iy5B1 PHE 137 HE2 0.11 0.09 -0.03 -0.04 7.38 7.51 3iy5B1 PHE 137 HZ 0.07 0.04 -0.06 -0.04 7.32 7.33 3iy5B1 ASN 138 H 0.06 0.32 -0.38 -0.55 8.53 7.97 3iy5B1 ASN 138 HA -0.02 0.03 0.27 -0.75 4.76 4.29 3iy5B1 ASN 138 HB2 -0.05 -0.05 0.02 -0.04 2.88 2.76 3iy5B1 ASN 138 HB3 -0.03 0.06 0.05 -0.04 2.79 2.83 3iy5B1 ASN 138 HD21 0.05 0.03 0.04 -0.04 7.03 7.10 3iy5B1 ASN 138 HD22 0.00 -0.03 0.02 -0.04 7.74 7.69 3iy5B1 ASN 139 H -0.04 -0.00 -0.52 -0.55 8.53 7.41 3iy5B1 ASN 139 HA -0.15 0.20 0.61 -0.75 4.76 4.67 3iy5B1 ASN 139 HB2 -0.10 -0.07 0.05 -0.04 2.88 2.72 3iy5B1 ASN 139 HB3 -0.07 0.02 -0.08 -0.04 2.79 2.62 3iy5B1 ASN 139 HD21 -0.04 0.03 -0.11 -0.04 7.03 6.87 3iy5B1 ASN 139 HD22 -0.06 -0.21 -0.12 -0.04 7.74 7.31 3iy5B1 TYR 140 H -0.63 0.18 0.08 -0.55 8.29 7.37 3iy5B1 TYR 140 HA 0.21 -0.04 0.92 -0.75 4.56 4.90 3iy5B1 TYR 140 HB2 0.08 0.10 0.12 -0.04 3.06 3.32 3iy5B1 TYR 140 HB3 0.31 -0.01 -0.09 -0.04 2.98 3.14 3iy5B1 TYR 140 HD2 0.27 0.05 -0.28 -0.04 7.15 7.15 3iy5B1 TYR 140 HE2 0.22 -0.03 -0.16 -0.04 6.85 6.84 3iy5B1 TRP 141 H 0.18 0.71 0.41 -0.55 7.97 8.72 3iy5B1 TRP 141 HA 0.23 -0.10 0.49 -0.75 4.62 4.49 3iy5B1 TRP 141 HB2 0.10 0.13 0.19 -0.04 3.23 3.61 3iy5B1 TRP 141 HB3 0.06 0.02 0.14 -0.04 3.23 3.41 3iy5B1 TRP 141 HD1 0.08 -0.07 -0.43 -0.04 7.22 6.75 3iy5B1 TRP 141 HE1 0.07 0.08 -0.33 -0.04 10.20 9.99 3iy5B1 TRP 141 HE3 0.09 0.09 -0.18 -0.04 7.59 7.55 3iy5B1 TRP 141 HZ2 0.04 0.02 -0.09 -0.04 7.44 7.36 3iy5B1 TRP 141 HZ3 0.06 0.00 -0.13 -0.04 7.13 7.02 3iy5B1 TRP 141 HH2 0.02 -0.01 -0.10 -0.04 7.19 7.05 3iy5B1 MET 142 H 0.32 0.51 0.26 -0.55 8.47 9.01 3iy5B1 MET 142 HA -0.28 0.23 0.79 -0.75 4.52 4.51 3iy5B1 MET 142 HB2 -0.11 -0.07 -0.08 -0.04 2.15 1.86 3iy5B1 MET 142 HB3 -0.33 0.01 0.03 -0.04 2.03 1.71 3iy5B1 MET 142 HG2 -0.15 0.38 -0.67 -0.04 2.63 2.15 3iy5B1 MET 142 HG3 -0.25 -0.06 -0.35 -0.04 2.56 1.86 3iy5B1 MET 142 HE3 -0.41 -0.00 -0.18 -0.04 2.10 1.46 3iy5B1 SER 143 H -0.33 0.48 0.30 -0.55 8.46 8.36 3iy5B1 SER 143 HA 0.04 -0.07 0.54 -0.75 4.49 4.25 3iy5B1 SER 143 HB2 0.26 0.37 0.19 -0.04 3.95 4.73 3iy5B1 SER 143 HB3 0.47 0.08 -0.16 -0.04 3.93 4.28 3iy5B1 TRP 144 H 0.12 0.16 0.03 -0.55 7.97 7.74 3iy5B1 TRP 144 HA -0.06 0.32 1.09 -0.75 4.62 5.21 3iy5B1 TRP 144 HB2 -0.03 -0.17 0.12 -0.04 3.23 3.12 3iy5B1 TRP 144 HB3 0.11 0.11 -0.04 -0.04 3.23 3.37 3iy5B1 TRP 144 HD1 -0.06 -0.12 -0.15 -0.04 7.22 6.85 3iy5B1 TRP 144 HE1 -0.03 0.04 -0.31 -0.04 10.20 9.86 3iy5B1 TRP 144 HE3 0.10 0.06 -0.20 -0.04 7.59 7.51 3iy5B1 TRP 144 HZ2 -0.07 0.33 -0.26 -0.04 7.44 7.40 3iy5B1 TRP 144 HZ3 -0.01 0.02 -0.12 -0.04 7.13 6.97 3iy5B1 TRP 144 HH2 -0.09 0.29 -0.26 -0.04 7.19 7.09 3iy5B1 VAL 145 H 0.07 0.49 0.29 -0.55 8.24 8.54 3iy5B1 VAL 145 HA 0.11 0.12 0.83 -0.75 4.13 4.44 3iy5B1 VAL 145 HB 0.15 -0.04 -0.01 -0.04 2.12 2.18 3iy5B1 VAL 145 HG13 0.40 0.01 -0.23 -0.04 0.97 1.12 3iy5B1 VAL 145 HG23 0.03 0.00 -0.16 -0.04 0.95 0.78 3iy5B1 ARG 146 H 0.08 0.39 0.29 -0.55 8.46 8.67 3iy5B1 ARG 146 HA -0.27 0.35 1.14 -0.75 4.34 4.80 3iy5B1 ARG 146 HB2 -0.76 0.01 -0.16 -0.04 1.90 0.96 3iy5B1 ARG 146 HB3 -0.75 -0.05 -0.25 -0.04 1.80 0.71 3iy5B1 ARG 146 HG2 -0.07 0.02 -0.01 -0.04 1.67 1.56 3iy5B1 ARG 146 HG3 -0.07 -0.04 -0.00 -0.04 1.67 1.52 3iy5B1 ARG 146 HD2 -0.01 -0.00 -0.13 -0.04 3.22 3.04 3iy5B1 ARG 146 HD3 -0.15 0.05 -0.25 -0.04 3.22 2.83 3iy5B1 GLN 147 H -0.24 0.41 0.27 -0.55 8.47 8.36 3iy5B1 GLN 147 HA 0.03 0.43 0.88 -0.75 4.36 4.95 3iy5B1 GLN 147 HB2 0.28 -0.03 -0.25 -0.04 2.15 2.11 3iy5B1 GLN 147 HB3 0.13 -0.02 0.08 -0.04 2.02 2.16 3iy5B1 GLN 147 HG2 0.07 -0.03 -0.39 -0.04 2.40 2.02 3iy5B1 GLN 147 HG3 0.09 -0.02 -0.27 -0.04 2.39 2.15 3iy5B1 GLN 147 HE21 0.07 0.01 -0.06 -0.04 6.97 6.95 3iy5B1 GLN 147 HE22 0.08 -0.03 -0.07 -0.04 7.69 7.63 3iy5B1 SER 148 H 0.01 0.42 0.20 -0.55 8.46 8.54 3iy5B1 SER 148 HA 0.00 0.15 0.77 -0.75 4.49 4.66 3iy5B1 SER 148 HB2 0.01 0.00 0.17 -0.04 3.95 4.09 3iy5B1 SER 148 HB3 -0.01 0.28 0.20 -0.04 3.93 4.35 3iy5B1 PRO 149 HA 0.02 0.07 0.27 -0.51 4.44 4.30 3iy5B1 PRO 149 HB2 0.02 0.07 0.03 -0.04 2.28 2.35 3iy5B1 PRO 149 HB3 0.02 0.03 0.12 -0.04 2.02 2.14 3iy5B1 PRO 149 HG2 0.02 -0.01 0.11 -0.04 2.03 2.10 3iy5B1 PRO 149 HG3 0.01 0.06 0.09 -0.04 2.03 2.16 3iy5B1 PRO 149 HD2 0.01 0.15 0.20 -0.04 3.68 4.00 3iy5B1 PRO 149 HD3 0.02 0.14 0.20 -0.04 3.65 3.97 3iy5B1 GLU 150 H 0.02 0.08 -0.20 -0.55 8.60 7.96 3iy5B1 GLU 150 HA 0.02 0.04 0.35 -0.75 4.29 3.94 3iy5B1 GLU 150 HB2 0.02 0.04 0.07 -0.04 2.09 2.18 3iy5B1 GLU 150 HB3 0.02 0.01 0.05 -0.04 1.99 2.03 3iy5B1 GLU 150 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 3iy5B1 GLU 150 HG3 0.02 -0.07 0.07 -0.04 2.34 2.32 3iy5B1 LYS 151 H 0.03 0.13 -0.12 -0.55 8.42 7.90 3iy5B1 LYS 151 HA 0.03 0.18 0.85 -0.75 4.32 4.63 3iy5B1 LYS 151 HB2 0.04 -0.03 0.03 -0.04 1.87 1.87 3iy5B1 LYS 151 HB3 0.03 -0.10 -0.04 -0.04 1.79 1.64 3iy5B1 LYS 151 HG2 0.03 0.04 -0.01 -0.04 1.46 1.48 3iy5B1 LYS 151 HG3 0.05 0.02 -0.32 -0.04 1.46 1.17 3iy5B1 LYS 151 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.61 3iy5B1 LYS 151 HD3 0.01 -0.02 -0.12 -0.04 1.68 1.51 3iy5B1 LYS 151 HE2 0.05 -0.02 -0.11 -0.04 2.99 2.86 3iy5B1 LYS 151 HE3 0.05 -0.02 -0.08 -0.04 2.99 2.90 3iy5B1 GLY 152 H 0.04 0.36 0.06 -0.55 8.43 8.34 3iy5B1 GLY 152 HA2 0.05 -0.05 0.32 -0.51 4.01 3.82 3iy5B1 GLY 152 HA3 0.05 0.07 0.55 -0.51 4.01 4.17 3iy5B1 LEU 153 H 0.09 0.05 0.17 -0.55 8.37 8.13 3iy5B1 LEU 153 HA 0.14 0.26 0.56 -0.75 4.35 4.56 3iy5B1 LEU 153 HB2 0.13 -0.01 0.11 -0.04 1.64 1.83 3iy5B1 LEU 153 HB3 0.23 -0.03 -0.10 -0.04 1.64 1.70 3iy5B1 LEU 153 HG 0.18 -0.03 -0.07 -0.04 1.64 1.68 3iy5B1 LEU 153 HD13 0.05 0.00 -0.01 -0.04 0.93 0.93 3iy5B1 LEU 153 HD23 0.36 -0.00 -0.14 -0.04 0.89 1.07 3iy5B1 GLU 154 H 0.14 0.34 0.29 -0.55 8.60 8.83 3iy5B1 GLU 154 HA 0.17 0.12 0.76 -0.75 4.29 4.58 3iy5B1 GLU 154 HB2 0.09 0.12 -0.17 -0.04 2.09 2.10 3iy5B1 GLU 154 HB3 0.07 -0.04 0.00 -0.04 1.99 1.98 3iy5B1 GLU 154 HG2 0.12 0.08 -0.48 -0.04 2.34 2.01 3iy5B1 GLU 154 HG3 0.18 -0.03 -0.03 -0.04 2.34 2.42 3iy5B1 TRP 155 H 0.35 0.16 0.08 -0.55 7.97 8.01 3iy5B1 TRP 155 HA 0.11 -0.02 0.50 -0.75 4.62 4.46 3iy5B1 TRP 155 HB2 0.09 -0.03 0.06 -0.04 3.23 3.32 3iy5B1 TRP 155 HB3 0.06 -0.02 0.13 -0.04 3.23 3.36 3iy5B1 TRP 155 HD1 0.11 -0.09 -0.09 -0.04 7.22 7.11 3iy5B1 TRP 155 HE1 0.11 -0.06 -0.02 -0.04 10.20 10.19 3iy5B1 TRP 155 HE3 0.05 -0.09 -0.15 -0.04 7.59 7.35 3iy5B1 TRP 155 HZ2 0.01 -0.01 -0.24 -0.04 7.44 7.16 3iy5B1 TRP 155 HZ3 0.05 -0.03 -0.42 -0.04 7.13 6.69 3iy5B1 TRP 155 HH2 0.04 -0.08 -0.60 -0.04 7.19 6.51 3iy5B1 VAL 156 H -0.18 0.38 0.53 -0.55 8.24 8.42 3iy5B1 VAL 156 HA -0.19 0.08 0.76 -0.75 4.13 4.02 3iy5B1 VAL 156 HB 0.03 0.04 0.18 -0.04 2.12 2.34 3iy5B1 VAL 156 HG13 0.08 -0.02 -0.12 -0.04 0.97 0.87 3iy5B1 VAL 156 HG23 0.05 0.03 -0.02 -0.04 0.95 0.97 3iy5B1 ALA 157 H -0.39 0.24 0.27 -0.55 8.40 7.98 3iy5B1 ALA 157 HA -0.98 0.33 1.02 -0.75 4.34 3.95 3iy5B1 ALA 157 HB3 -0.17 -0.07 0.03 -0.04 1.41 1.17 3iy5B1 GLU 158 H -0.26 0.05 0.13 -0.55 8.60 7.98 3iy5B1 GLU 158 HA 0.17 -0.01 0.72 -0.75 4.29 4.42 3iy5B1 GLU 158 HB2 0.87 0.11 0.20 -0.04 2.09 3.23 3iy5B1 GLU 158 HB3 0.64 -0.04 0.04 -0.04 1.99 2.59 3iy5B1 GLU 158 HG2 0.33 0.44 -0.26 -0.04 2.34 2.80 3iy5B1 GLU 158 HG3 0.52 0.04 0.10 -0.04 2.34 2.95 3iy5B1 ILE 159 H 0.11 0.11 0.19 -0.55 8.25 8.11 3iy5B1 ILE 159 HA 0.01 0.14 0.86 -0.75 4.18 4.43 3iy5B1 ILE 159 HB -0.03 -0.10 -0.00 -0.04 1.89 1.72 3iy5B1 ILE 159 HG12 -0.27 -0.06 0.17 -0.04 1.49 1.28 3iy5B1 ILE 159 HG13 -0.30 0.00 -0.05 -0.04 1.21 0.82 3iy5B1 ILE 159 HG23 0.06 0.00 -0.20 -0.04 0.93 0.76 3iy5B1 ILE 159 HD13 -1.25 -0.02 -0.06 -0.04 0.88 -0.49 3iy5B1 ARG 160 H 0.04 0.13 0.27 -0.55 8.46 8.34 3iy5B1 ARG 160 HA 0.23 -0.03 0.83 -0.75 4.34 4.62 3iy5B1 ARG 160 HB2 0.18 0.05 0.04 -0.04 1.90 2.13 3iy5B1 ARG 160 HB3 0.20 0.12 -0.23 -0.04 1.80 1.85 3iy5B1 ARG 160 HG2 0.10 -0.02 -0.05 -0.04 1.67 1.65 3iy5B1 ARG 160 HG3 0.08 -0.10 -0.12 -0.04 1.67 1.48 3iy5B1 ARG 160 HD2 0.08 0.03 -0.07 -0.04 3.22 3.21 3iy5B1 ARG 160 HD3 0.31 0.01 -0.11 -0.04 3.22 3.39 3iy5B1 LEU 161 H -0.04 0.27 0.14 -0.55 8.37 8.19 3iy5B1 LEU 161 HA -0.02 0.55 1.48 -0.75 4.35 5.61 3iy5B1 LEU 161 HB2 -0.07 -0.01 -0.05 -0.04 1.64 1.48 3iy5B1 LEU 161 HB3 -1.32 -0.09 0.04 -0.04 1.64 0.23 3iy5B1 LEU 161 HG -0.11 -0.06 0.25 -0.04 1.64 1.67 3iy5B1 LEU 161 HD13 0.14 0.06 0.03 -0.04 0.93 1.12 3iy5B1 LEU 161 HD23 -0.04 -0.03 0.12 -0.04 0.89 0.89 3iy5B1 ASN 162 H -0.01 0.11 -0.02 -0.55 8.53 8.06 3iy5B1 ASN 162 HA -0.04 0.03 0.47 -0.75 4.76 4.47 3iy5B1 ASN 162 HB2 -0.00 -0.00 0.04 -0.04 2.88 2.88 3iy5B1 ASN 162 HB3 -0.00 -0.07 -0.18 -0.04 2.79 2.50 3iy5B1 ASN 162 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.96 3iy5B1 ASN 162 HD22 -0.02 -0.02 -0.03 -0.04 7.74 7.64 3iy5B1 SER 163 H -0.01 0.07 -0.65 -0.55 8.46 7.32 3iy5B1 SER 163 HA -0.01 0.06 0.15 -0.75 4.49 3.94 3iy5B1 SER 163 HB2 -0.01 0.47 0.75 -0.04 3.95 5.11 3iy5B1 SER 163 HB3 0.00 -0.11 0.06 -0.04 3.93 3.85 3iy5B1 ASP 164 H 0.03 0.06 -0.09 -0.55 8.40 7.85 3iy5B1 ASP 164 HA 0.05 0.02 0.47 -0.75 4.63 4.42 3iy5B1 ASP 164 HB2 0.04 0.01 0.04 -0.04 2.71 2.76 3iy5B1 ASP 164 HB3 0.05 -0.03 0.02 -0.04 2.70 2.70 3iy5B1 ASN 165 H 0.08 0.07 0.17 -0.55 8.53 8.30 3iy5B1 ASN 165 HA 0.17 0.06 0.35 -0.75 4.76 4.58 3iy5B1 ASN 165 HB2 0.06 -0.01 0.08 -0.04 2.88 2.97 3iy5B1 ASN 165 HB3 0.05 0.02 0.18 -0.04 2.79 3.00 3iy5B1 ASN 165 HD21 -0.02 0.03 0.07 -0.04 7.03 7.06 3iy5B1 ASN 165 HD22 -0.11 0.00 0.06 -0.04 7.74 7.65 3iy5B1 PHE 166 H 0.26 0.14 0.01 -0.55 8.34 8.20 3iy5B1 PHE 166 HA 0.09 0.18 0.87 -0.75 4.62 5.00 3iy5B1 PHE 166 HB2 0.06 -0.05 0.08 -0.04 3.15 3.20 3iy5B1 PHE 166 HB3 0.07 0.00 -0.09 -0.04 3.06 3.00 3iy5B1 PHE 166 HD2 0.09 0.05 -0.40 -0.04 7.28 6.97 3iy5B1 PHE 166 HE2 0.09 0.05 0.03 -0.04 7.38 7.51 3iy5B1 PHE 166 HZ 0.09 -0.13 -0.03 -0.04 7.32 7.21 3iy5B1 ALA 167 H 0.09 0.32 0.28 -0.55 8.40 8.55 3iy5B1 ALA 167 HA 0.06 0.06 0.36 -0.75 4.34 4.06 3iy5B1 ALA 167 HB3 0.07 0.03 0.11 -0.04 1.41 1.58 3iy5B1 THR 168 H -0.09 0.19 0.18 -0.55 8.28 8.02 3iy5B1 THR 168 HA 0.00 0.37 1.06 -0.75 4.39 5.06 3iy5B1 THR 168 HB 0.07 -0.03 0.11 -0.04 4.32 4.43 3iy5B1 THR 168 HG23 0.11 -0.00 -0.18 -0.04 1.22 1.10 3iy5B1 HIS 169 H -0.12 0.36 0.22 -0.55 8.41 8.32 3iy5B1 HIS 169 HA 0.21 0.02 0.44 -0.75 4.63 4.55 3iy5B1 HIS 169 HB2 0.29 0.02 0.02 -0.04 3.26 3.55 3iy5B1 HIS 169 HB3 0.20 0.04 0.04 -0.04 3.20 3.44 3iy5B1 HIS 169 HD2 0.09 0.05 -0.41 -0.04 6.97 6.66 3iy5B1 HIS 169 HE1 0.02 -0.05 -0.02 -0.04 7.75 7.66 3iy5B1 TYR 170 H 0.44 0.10 0.09 -0.55 8.29 8.36 3iy5B1 TYR 170 HA -0.06 0.32 0.93 -0.75 4.56 5.00 3iy5B1 TYR 170 HB2 0.02 -0.03 0.08 -0.04 3.06 3.09 3iy5B1 TYR 170 HB3 -0.10 -0.08 0.15 -0.04 2.98 2.91 3iy5B1 TYR 170 HD2 -0.04 0.00 -0.14 -0.04 7.15 6.93 3iy5B1 TYR 170 HE2 0.02 -0.04 -0.16 -0.04 6.85 6.63 3iy5B1 ALA 171 H 0.13 0.06 0.19 -0.55 8.40 8.23 3iy5B1 ALA 171 HA 0.24 0.21 0.92 -0.75 4.34 4.96 3iy5B1 ALA 171 HB3 0.35 0.04 -0.07 -0.04 1.41 1.70 3iy5B1 GLU 172 H 0.11 0.19 0.13 -0.55 8.60 8.49 3iy5B1 GLU 172 HA 0.05 0.04 0.41 -0.75 4.29 4.03 3iy5B1 GLU 172 HB2 0.04 0.04 0.03 -0.04 2.09 2.15 3iy5B1 GLU 172 HB3 0.06 0.02 0.15 -0.04 1.99 2.17 3iy5B1 GLU 172 HG2 0.09 -0.02 -0.00 -0.04 2.34 2.36 3iy5B1 GLU 172 HG3 0.05 0.02 -0.05 -0.04 2.34 2.31 3iy5B1 SER 173 H 0.02 0.08 -0.40 -0.55 8.46 7.61 3iy5B1 SER 173 HA -0.03 0.21 0.97 -0.75 4.49 4.89 3iy5B1 SER 173 HB2 0.01 -0.03 0.07 -0.04 3.95 3.96 3iy5B1 SER 173 HB3 -0.01 0.00 0.13 -0.04 3.93 4.01 3iy5B1 VAL 174 H -0.11 0.12 0.16 -0.55 8.24 7.86 3iy5B1 VAL 174 HA -0.57 0.12 0.36 -0.75 4.13 3.28 3iy5B1 VAL 174 HB -0.51 -0.07 -0.07 -0.04 2.12 1.44 3iy5B1 VAL 174 HG13 -0.45 0.07 0.07 -0.04 0.97 0.62 3iy5B1 VAL 174 HG23 -0.09 -0.04 -0.03 -0.04 0.95 0.75 3iy5B1 LYS 175 H -0.09 0.19 0.22 -0.55 8.42 8.19 3iy5B1 LYS 175 HA -0.34 0.11 0.44 -0.75 4.32 3.78 3iy5B1 LYS 175 HB2 -0.11 0.03 0.08 -0.04 1.87 1.83 3iy5B1 LYS 175 HB3 -0.01 -0.06 0.10 -0.04 1.79 1.79 3iy5B1 LYS 175 HG2 0.01 0.19 0.00 -0.04 1.46 1.62 3iy5B1 LYS 175 HG3 -0.04 0.02 -0.05 -0.04 1.46 1.35 3iy5B1 LYS 175 HD2 0.02 0.05 -0.10 -0.04 1.69 1.62 3iy5B1 LYS 175 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 3iy5B1 LYS 175 HE2 0.05 -0.04 -0.05 -0.04 2.99 2.92 3iy5B1 LYS 175 HE3 0.10 -0.02 -0.18 -0.04 2.99 2.85 3iy5B1 GLY 176 H -0.22 0.16 0.08 -0.55 8.43 7.90 3iy5B1 GLY 176 HA2 -0.08 -0.01 0.37 -0.51 4.01 3.78 3iy5B1 GLY 176 HA3 -0.07 0.12 0.51 -0.51 4.01 4.07 3iy5B1 LYS 177 H -0.16 0.44 -1.25 -0.55 8.42 6.89 3iy5B1 LYS 177 HA 0.07 0.12 0.36 -0.75 4.32 4.12 3iy5B1 LYS 177 HB2 -0.33 0.01 0.00 -0.04 1.87 1.51 3iy5B1 LYS 177 HB3 0.30 0.11 0.01 -0.04 1.79 2.17 3iy5B1 LYS 177 HG2 -0.03 -0.10 -0.09 -0.04 1.46 1.20 3iy5B1 LYS 177 HG3 -0.15 -0.00 -0.15 -0.04 1.46 1.12 3iy5B1 LYS 177 HD2 0.05 -0.07 -0.13 -0.04 1.69 1.50 3iy5B1 LYS 177 HD3 0.09 0.10 -0.09 -0.04 1.68 1.74 3iy5B1 LYS 177 HE2 -0.02 -0.04 -0.08 -0.04 2.99 2.81 3iy5B1 LYS 177 HE3 0.02 -0.04 -0.06 -0.04 2.99 2.88 3iy5B1 PHE 178 H -0.17 0.27 0.12 -0.55 8.34 8.01 3iy5B1 PHE 178 HA -0.08 0.33 1.09 -0.75 4.62 5.21 3iy5B1 PHE 178 HB2 0.01 -0.12 -0.17 -0.04 3.15 2.83 3iy5B1 PHE 178 HB3 -0.11 0.08 -0.15 -0.04 3.06 2.84 3iy5B1 PHE 178 HD2 -0.06 0.04 -0.82 -0.04 7.28 6.39 3iy5B1 PHE 178 HE2 0.04 0.03 -0.12 -0.04 7.38 7.29 3iy5B1 PHE 178 HZ 0.03 -0.00 -0.07 -0.04 7.32 7.24 3iy5B1 ILE 179 H 0.11 0.53 0.14 -0.55 8.25 8.48 3iy5B1 ILE 179 HA 0.20 0.05 0.70 -0.75 4.18 4.38 3iy5B1 ILE 179 HB 0.10 0.01 0.06 -0.04 1.89 2.01 3iy5B1 ILE 179 HG12 0.05 -0.02 -0.05 -0.04 1.49 1.43 3iy5B1 ILE 179 HG13 0.07 -0.08 0.11 -0.04 1.21 1.27 3iy5B1 ILE 179 HG23 -0.04 0.03 -0.27 -0.04 0.93 0.61 3iy5B1 ILE 179 HD13 0.13 0.08 -0.31 -0.04 0.88 0.74 3iy5B1 ILE 180 H 0.46 0.05 0.06 -0.55 8.25 8.27 3iy5B1 ILE 180 HA 0.16 0.16 0.52 -0.75 4.18 4.26 3iy5B1 ILE 180 HB 0.09 -0.10 0.04 -0.04 1.89 1.88 3iy5B1 ILE 180 HG12 0.07 -0.07 -0.07 -0.04 1.49 1.37 3iy5B1 ILE 180 HG13 0.20 0.12 0.04 -0.04 1.21 1.52 3iy5B1 ILE 180 HG23 0.05 0.01 -0.16 -0.04 0.93 0.79 3iy5B1 ILE 180 HD13 0.38 -0.01 -0.12 -0.04 0.88 1.09 3iy5B1 SER 181 H 0.17 0.61 0.32 -0.55 8.46 9.02 3iy5B1 SER 181 HA 0.01 0.03 0.36 -0.75 4.49 4.13 3iy5B1 SER 181 HB2 0.24 -0.07 0.04 -0.04 3.95 4.12 3iy5B1 SER 181 HB3 0.19 0.14 -0.05 -0.04 3.93 4.16 3iy5B1 ARG 182 H 0.20 0.24 0.09 -0.55 8.46 8.43 3iy5B1 ARG 182 HA 0.26 -0.02 0.53 -0.75 4.34 4.36 3iy5B1 ARG 182 HB2 0.07 -0.04 0.25 -0.04 1.90 2.13 3iy5B1 ARG 182 HB3 0.01 -0.10 -0.16 -0.04 1.80 1.52 3iy5B1 ARG 182 HG2 0.10 -0.12 -0.38 -0.04 1.67 1.23 3iy5B1 ARG 182 HG3 0.06 0.23 -0.43 -0.04 1.67 1.50 3iy5B1 ARG 182 HD2 -0.19 -0.02 -0.37 -0.04 3.22 2.60 3iy5B1 ARG 182 HD3 -0.24 -0.07 -0.23 -0.04 3.22 2.64 3iy5B1 ASP 183 H 0.22 0.21 0.11 -0.55 8.40 8.39 3iy5B1 ASP 183 HA 0.26 0.34 1.31 -0.75 4.63 5.80 3iy5B1 ASP 183 HB2 0.15 0.01 0.08 -0.04 2.71 2.91 3iy5B1 ASP 183 HB3 0.14 -0.10 0.08 -0.04 2.70 2.79 3iy5B1 ASP 184 H 0.23 0.27 0.11 -0.55 8.40 8.47 3iy5B1 ASP 184 HA 0.21 0.12 0.31 -0.75 4.63 4.52 3iy5B1 ASP 184 HB2 0.19 -0.02 0.09 -0.04 2.71 2.93 3iy5B1 ASP 184 HB3 0.27 0.06 0.01 -0.04 2.70 2.99 3iy5B1 SER 185 H 0.13 0.06 -0.19 -0.55 8.46 7.92 3iy5B1 SER 185 HA 0.08 0.08 0.22 -0.75 4.49 4.12 3iy5B1 SER 185 HB2 0.06 0.05 0.06 -0.04 3.95 4.08 3iy5B1 SER 185 HB3 0.08 -0.04 0.09 -0.04 3.93 4.02 3iy5B1 LYS 186 H 0.11 0.06 -0.51 -0.55 8.42 7.52 3iy5B1 LYS 186 HA 0.08 0.11 0.54 -0.75 4.32 4.28 3iy5B1 LYS 186 HB2 0.16 0.05 0.14 -0.04 1.87 2.18 3iy5B1 LYS 186 HB3 0.17 -0.02 0.08 -0.04 1.79 1.99 3iy5B1 LYS 186 HG2 0.08 0.06 -0.01 -0.04 1.46 1.55 3iy5B1 LYS 186 HG3 0.09 -0.12 -0.04 -0.04 1.46 1.35 3iy5B1 LYS 186 HD2 0.09 -0.08 0.02 -0.04 1.69 1.68 3iy5B1 LYS 186 HD3 0.09 0.01 0.00 -0.04 1.68 1.75 3iy5B1 LYS 186 HE2 0.04 0.04 -0.02 -0.04 2.99 3.00 3iy5B1 LYS 186 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 3iy5B1 SER 187 H 0.09 0.37 -0.08 -0.55 8.46 8.29 3iy5B1 SER 187 HA 0.03 0.01 0.34 -0.75 4.49 4.11 3iy5B1 SER 187 HB2 -0.01 0.08 0.22 -0.04 3.95 4.20 3iy5B1 SER 187 HB3 -0.01 0.02 0.15 -0.04 3.93 4.05 3iy5B1 ARG 188 H 0.06 0.04 -0.47 -0.55 8.46 7.54 3iy5B1 ARG 188 HA -0.13 0.17 0.68 -0.75 4.34 4.30 3iy5B1 ARG 188 HB2 0.16 -0.09 -0.07 -0.04 1.90 1.85 3iy5B1 ARG 188 HB3 -0.37 -0.06 -0.02 -0.04 1.80 1.32 3iy5B1 ARG 188 HG2 -0.09 -0.01 -0.08 -0.04 1.67 1.44 3iy5B1 ARG 188 HG3 0.02 0.26 -0.01 -0.04 1.67 1.91 3iy5B1 ARG 188 HD2 -0.11 -0.02 -0.04 -0.04 3.22 3.01 3iy5B1 ARG 188 HD3 -0.41 -0.06 -0.06 -0.04 3.22 2.64 3iy5B1 LEU 189 H -0.14 0.49 0.25 -0.55 8.37 8.42 3iy5B1 LEU 189 HA 0.11 0.05 0.92 -0.75 4.35 4.67 3iy5B1 LEU 189 HB2 -0.16 0.00 -0.20 -0.04 1.64 1.25 3iy5B1 LEU 189 HB3 -0.15 0.05 0.09 -0.04 1.64 1.59 3iy5B1 LEU 189 HG -0.17 -0.05 -0.17 -0.04 1.64 1.21 3iy5B1 LEU 189 HD13 -0.53 -0.02 -0.17 -0.04 0.93 0.17 3iy5B1 LEU 189 HD23 0.32 0.01 -0.37 -0.04 0.89 0.80 3iy5B1 TYR 190 H 0.42 0.25 0.21 -0.55 8.29 8.62 3iy5B1 TYR 190 HA 0.12 0.20 0.51 -0.75 4.56 4.64 3iy5B1 TYR 190 HB2 0.07 -0.04 0.01 -0.04 3.06 3.06 3iy5B1 TYR 190 HB3 0.01 0.02 -0.04 -0.04 2.98 2.93 3iy5B1 TYR 190 HD2 0.03 0.01 -0.09 -0.04 7.15 7.06 3iy5B1 TYR 190 HE2 0.02 -0.00 -0.07 -0.04 6.85 6.76 3iy5B1 LEU 191 H -0.09 0.55 0.06 -0.55 8.37 8.35 3iy5B1 LEU 191 HA -0.09 0.25 0.91 -0.75 4.35 4.66 3iy5B1 LEU 191 HB2 -0.96 0.02 -0.29 -0.04 1.64 0.37 3iy5B1 LEU 191 HB3 -1.49 -0.05 0.04 -0.04 1.64 0.10 3iy5B1 LEU 191 HG -0.32 0.09 -0.46 -0.04 1.64 0.90 3iy5B1 LEU 191 HD13 -0.15 -0.02 -0.18 -0.04 0.93 0.54 3iy5B1 LEU 191 HD23 -0.71 -0.01 -0.16 -0.04 0.89 -0.04 3iy5B1 GLN 192 H -0.05 0.31 0.08 -0.55 8.47 8.26 3iy5B1 GLN 192 HA -0.19 0.14 0.46 -0.75 4.36 4.02 3iy5B1 GLN 192 HB2 -0.03 -0.01 0.16 -0.04 2.15 2.23 3iy5B1 GLN 192 HB3 -0.06 0.01 -0.07 -0.04 2.02 1.86 3iy5B1 GLN 192 HG2 -0.07 0.22 0.28 -0.04 2.40 2.78 3iy5B1 GLN 192 HG3 -0.02 -0.08 0.03 -0.04 2.39 2.28 3iy5B1 GLN 192 HE21 -0.05 -0.07 -0.03 -0.04 6.97 6.78 3iy5B1 GLN 192 HE22 -0.09 0.04 -0.04 -0.04 7.69 7.56 3iy5B1 MET 193 H -0.31 0.17 0.20 -0.55 8.47 7.99 3iy5B1 MET 193 HA -0.26 0.22 1.00 -0.75 4.52 4.73 3iy5B1 MET 193 HB2 -0.99 0.04 -0.09 -0.04 2.15 1.07 3iy5B1 MET 193 HB3 -1.85 -0.00 -0.08 -0.04 2.03 0.06 3iy5B1 MET 193 HG2 -0.49 -0.09 0.13 -0.04 2.63 2.14 3iy5B1 MET 193 HG3 -0.52 0.00 -0.02 -0.04 2.56 1.98 3iy5B1 MET 193 HE3 -0.80 0.01 -0.09 -0.04 2.10 1.18 3iy5B1 ASN 194 H 0.08 1.01 0.42 -0.55 8.53 9.49 3iy5B1 ASN 194 HA -0.06 0.16 1.08 -0.75 4.76 5.19 3iy5B1 ASN 194 HB2 0.02 0.12 0.06 -0.04 2.88 3.04 3iy5B1 ASN 194 HB3 -0.01 -0.04 0.02 -0.04 2.79 2.72 3iy5B1 ASN 194 HD21 -0.02 -0.05 -0.12 -0.04 7.03 6.80 3iy5B1 ASN 194 HD22 -0.00 0.10 -0.09 -0.04 7.74 7.71 3iy5B1 SER 195 H -0.01 0.28 0.09 -0.55 8.46 8.27 3iy5B1 SER 195 HA 0.00 0.04 0.31 -0.75 4.49 4.10 3iy5B1 SER 195 HB2 0.02 -0.03 -0.21 -0.04 3.95 3.68 3iy5B1 SER 195 HB3 0.05 0.14 0.29 -0.04 3.93 4.36 3iy5B1 LEU 196 H -0.02 0.26 -0.26 -0.55 8.37 7.79 3iy5B1 LEU 196 HA 0.07 0.06 0.01 -0.75 4.35 3.73 3iy5B1 LEU 196 HB2 -0.06 0.18 -0.06 -0.04 1.64 1.66 3iy5B1 LEU 196 HB3 -0.02 -0.02 -0.22 -0.04 1.64 1.34 3iy5B1 LEU 196 HG -0.20 0.04 -0.22 -0.04 1.64 1.22 3iy5B1 LEU 196 HD13 -0.16 0.00 -0.20 -0.04 0.93 0.52 3iy5B1 LEU 196 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.73 3iy5B1 ARG 197 H 0.06 0.17 0.10 -0.55 8.46 8.24 3iy5B1 ARG 197 HA 0.02 0.20 0.93 -0.75 4.34 4.73 3iy5B1 ARG 197 HB2 0.05 -0.02 -0.04 -0.04 1.90 1.85 3iy5B1 ARG 197 HB3 0.03 -0.16 0.12 -0.04 1.80 1.75 3iy5B1 ARG 197 HG2 0.02 0.03 -0.01 -0.04 1.67 1.67 3iy5B1 ARG 197 HG3 0.04 0.22 -0.28 -0.04 1.67 1.60 3iy5B1 ARG 197 HD2 0.02 -0.05 0.01 -0.04 3.22 3.16 3iy5B1 ARG 197 HD3 0.02 0.06 -0.02 -0.04 3.22 3.24 3iy5B1 ALA 198 H 0.02 0.16 0.13 -0.55 8.40 8.17 3iy5B1 ALA 198 HA 0.02 0.16 0.38 -0.75 4.34 4.14 3iy5B1 ALA 198 HB3 0.02 -0.01 0.14 -0.04 1.41 1.52 3iy5B1 GLU 199 H 0.03 0.07 -0.02 -0.55 8.60 8.13 3iy5B1 GLU 199 HA 0.04 0.04 0.34 -0.75 4.29 3.95 3iy5B1 GLU 199 HB2 0.04 -0.08 0.04 -0.04 2.09 2.05 3iy5B1 GLU 199 HB3 0.05 0.10 -0.01 -0.04 1.99 2.09 3iy5B1 GLU 199 HG2 0.03 0.05 0.02 -0.04 2.34 2.39 3iy5B1 GLU 199 HG3 0.03 0.03 0.06 -0.04 2.34 2.42 3iy5B1 ASP 200 H 0.08 0.14 -0.52 -0.55 8.40 7.54 3iy5B1 ASP 200 HA 0.13 0.07 0.02 -0.75 4.63 4.10 3iy5B1 ASP 200 HB2 0.10 0.05 -0.03 -0.04 2.71 2.79 3iy5B1 ASP 200 HB3 0.24 -0.02 0.05 -0.04 2.70 2.92 3iy5B1 THR 201 H 0.06 0.58 -0.23 -0.55 8.28 8.14 3iy5B1 THR 201 HA 0.08 0.01 0.53 -0.75 4.39 4.25 3iy5B1 THR 201 HB 0.03 -0.06 0.14 -0.04 4.32 4.40 3iy5B1 THR 201 HG23 0.02 -0.04 0.24 -0.04 1.22 1.40 3iy5B1 GLY 202 H 0.11 0.37 0.45 -0.55 8.43 8.81 3iy5B1 GLY 202 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 3iy5B1 GLY 202 HA3 -0.08 0.08 0.40 -0.51 4.01 3.89 3iy5B1 ILE 203 H -0.15 0.53 0.28 -0.55 8.25 8.35 3iy5B1 ILE 203 HA -0.00 0.30 0.98 -0.75 4.18 4.70 3iy5B1 ILE 203 HB -0.39 -0.01 0.18 -0.04 1.89 1.63 3iy5B1 ILE 203 HG12 -0.03 -0.06 -0.21 -0.04 1.49 1.15 3iy5B1 ILE 203 HG13 -0.04 0.13 0.10 -0.04 1.21 1.35 3iy5B1 ILE 203 HG23 -0.23 -0.01 -0.14 -0.04 0.93 0.52 3iy5B1 ILE 203 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.81 3iy5B1 TYR 204 H 0.22 0.33 0.24 -0.55 8.29 8.53 3iy5B1 TYR 204 HA -0.01 0.25 1.04 -0.75 4.56 5.08 3iy5B1 TYR 204 HB2 0.08 -0.03 0.15 -0.04 3.06 3.22 3iy5B1 TYR 204 HB3 0.35 0.03 -0.01 -0.04 2.98 3.31 3iy5B1 TYR 204 HD2 -0.01 0.00 -0.12 -0.04 7.15 6.98 3iy5B1 TYR 204 HE2 0.01 0.01 -0.10 -0.04 6.85 6.73 3iy5B1 TYR 205 H 0.12 0.80 0.42 -0.55 8.29 9.08 3iy5B1 TYR 205 HA 0.15 0.00 0.70 -0.75 4.56 4.66 3iy5B1 TYR 205 HB2 0.14 -0.02 0.04 -0.04 3.06 3.19 3iy5B1 TYR 205 HB3 0.29 -0.03 -0.07 -0.04 2.98 3.12 3iy5B1 TYR 205 HD2 0.29 -0.07 -0.31 -0.04 7.15 7.02 3iy5B1 TYR 205 HE2 0.12 0.08 -0.14 -0.04 6.85 6.87 3iy5B1 CYS 206 H 0.01 0.10 0.09 -0.55 8.50 8.16 3iy5B1 CYS 206 HA -0.82 0.23 0.88 -0.75 4.58 4.11 3iy5B1 CYS 206 HB2 -1.37 0.10 -0.05 -0.04 2.97 1.61 3iy5B1 CYS 206 HB3 -0.29 -0.09 0.10 -0.04 2.97 2.65 3iy5B1 VAL 207 H -0.59 0.56 0.26 -0.55 8.24 7.92 3iy5B1 VAL 207 HA -0.46 0.15 1.02 -0.75 4.13 4.08 3iy5B1 VAL 207 HB -1.77 -0.04 0.06 -0.04 2.12 0.33 3iy5B1 VAL 207 HG13 -0.85 -0.03 -0.06 -0.04 0.97 -0.00 3iy5B1 VAL 207 HG23 -0.70 0.06 -0.25 -0.04 0.95 0.02 3iy5B1 LEU 208 H -0.28 0.26 0.13 -0.55 8.37 7.93 3iy5B1 LEU 208 HA -0.54 0.21 1.11 -0.75 4.35 4.38 3iy5B1 LEU 208 HB2 -0.32 0.10 0.08 -0.04 1.64 1.46 3iy5B1 LEU 208 HB3 -0.37 -0.08 -0.12 -0.04 1.64 1.03 3iy5B1 LEU 208 HG -0.12 -0.04 0.06 -0.04 1.64 1.50 3iy5B1 LEU 208 HD13 0.06 0.01 -0.28 -0.04 0.93 0.68 3iy5B1 LEU 208 HD23 -0.37 -0.01 -0.08 -0.04 0.89 0.39 3iy5B1 ARG 209 H -1.15 0.45 0.28 -0.55 8.46 7.49 3iy5B1 ARG 209 HA -0.14 0.20 0.99 -0.75 4.34 4.63 3iy5B1 ARG 209 HB2 -0.33 -0.09 0.01 -0.04 1.90 1.44 3iy5B1 ARG 209 HB3 -2.04 -0.04 0.01 -0.04 1.80 -0.30 3iy5B1 ARG 209 HG2 0.88 -0.05 -0.13 -0.04 1.67 2.32 3iy5B1 ARG 209 HG3 0.61 0.05 -0.47 -0.04 1.67 1.82 3iy5B1 ARG 209 HD2 0.13 0.09 -0.07 -0.04 3.22 3.34 3iy5B1 ARG 209 HD3 0.11 -0.21 -0.36 -0.04 3.22 2.72 3iy5B1 PRO 210 HA 0.30 0.06 0.92 -0.51 4.44 5.21 3iy5B1 PRO 210 HB2 0.44 0.02 0.01 -0.04 2.28 2.72 3iy5B1 PRO 210 HB3 0.57 -0.00 0.01 -0.04 2.02 2.56 3iy5B1 PRO 210 HG2 0.59 -0.03 0.03 -0.04 2.03 2.58 3iy5B1 PRO 210 HG3 0.42 0.09 0.03 -0.04 2.03 2.54 3iy5B1 PRO 210 HD2 0.16 0.18 0.17 -0.04 3.68 4.15 3iy5B1 PRO 210 HD3 0.39 0.16 0.02 -0.04 3.65 4.18 3iy5B1 LEU 211 H 0.13 0.53 0.24 -0.55 8.37 8.73 3iy5B1 LEU 211 HA 0.20 0.23 0.69 -0.75 4.35 4.72 3iy5B1 LEU 211 HB2 0.04 0.04 0.05 -0.04 1.64 1.73 3iy5B1 LEU 211 HB3 0.03 -0.01 0.13 -0.04 1.64 1.75 3iy5B1 LEU 211 HG 0.50 -0.12 -0.39 -0.04 1.64 1.60 3iy5B1 LEU 211 HD13 0.15 -0.00 -0.15 -0.04 0.93 0.89 3iy5B1 LEU 211 HD23 0.00 0.02 -0.09 -0.04 0.89 0.79 3iy5B1 PHE 212 H 0.32 0.15 -0.64 -0.55 8.34 7.61 3iy5B1 PHE 212 HA 0.03 0.02 0.40 -0.75 4.62 4.32 3iy5B1 PHE 212 HB2 0.06 0.04 -0.33 -0.04 3.15 2.89 3iy5B1 PHE 212 HB3 0.05 -0.05 -0.03 -0.04 3.06 2.99 3iy5B1 PHE 212 HD2 -0.02 0.02 -0.09 -0.04 7.28 7.16 3iy5B1 PHE 212 HE2 -0.31 -0.01 -0.02 -0.04 7.38 7.00 3iy5B1 PHE 212 HZ -1.61 -0.02 -0.01 -0.04 7.32 5.64 3iy5B1 TYR 213 H 0.27 0.07 0.09 -0.55 8.29 8.17 3iy5B1 TYR 213 HA -0.08 0.11 0.40 -0.75 4.56 4.24 3iy5B1 TYR 213 HB2 -0.01 -0.02 0.16 -0.04 3.06 3.15 3iy5B1 TYR 213 HB3 0.00 -0.05 0.11 -0.04 2.98 3.00 3iy5B1 TYR 213 HD2 -0.07 0.01 -0.02 -0.04 7.15 7.03 3iy5B1 TYR 213 HE2 -0.08 -0.01 -0.01 -0.04 6.85 6.71 3iy5B1 TYR 214 H 0.28 0.07 0.00 -0.55 8.29 8.10 3iy5B1 TYR 214 HA 0.04 0.29 0.71 -0.75 4.56 4.85 3iy5B1 TYR 214 HB2 0.08 -0.09 -0.08 -0.04 3.06 2.93 3iy5B1 TYR 214 HB3 0.03 -0.00 -0.11 -0.04 2.98 2.86 3iy5B1 TYR 214 HD2 -0.00 -0.08 0.11 -0.04 7.15 7.14 3iy5B1 TYR 214 HE2 -0.05 -0.04 0.03 -0.04 6.85 6.75 3iy5B1 ALA 215 H 0.39 0.58 0.20 -0.55 8.40 9.02 3iy5B1 ALA 215 HA -0.01 0.03 0.25 -0.75 4.34 3.85 3iy5B1 ALA 215 HB3 -0.08 0.06 0.17 -0.04 1.41 1.52 3iy5B1 VAL 216 H -0.14 0.34 0.26 -0.55 8.24 8.16 3iy5B1 VAL 216 HA -0.02 0.13 0.91 -0.75 4.13 4.40 3iy5B1 VAL 216 HB -0.10 -0.02 -0.11 -0.04 2.12 1.84 3iy5B1 VAL 216 HG13 -0.20 0.01 -0.03 -0.04 0.97 0.71 3iy5B1 VAL 216 HG23 -0.06 0.06 0.06 -0.04 0.95 0.97 3iy5B1 ASP 217 H -0.03 0.06 0.15 -0.55 8.40 8.03 3iy5B1 ASP 217 HA -0.24 0.10 0.64 -0.75 4.63 4.37 3iy5B1 ASP 217 HB2 -0.25 0.03 -0.13 -0.04 2.71 2.32 3iy5B1 ASP 217 HB3 0.02 -0.03 0.03 -0.04 2.70 2.67 3iy5B1 TYR 218 H -0.04 0.55 0.30 -0.55 8.29 8.54 3iy5B1 TYR 218 HA 0.14 0.21 0.99 -0.75 4.56 5.15 3iy5B1 TYR 218 HB2 -0.06 -0.07 0.09 -0.04 3.06 2.98 3iy5B1 TYR 218 HB3 0.02 -0.00 0.14 -0.04 2.98 3.09 3iy5B1 TYR 218 HD2 0.00 0.06 0.03 -0.04 7.15 7.20 3iy5B1 TYR 218 HE2 0.07 -0.04 -0.02 -0.04 6.85 6.81 3iy5B1 TRP 219 H 0.33 0.34 0.30 -0.55 7.97 8.39 3iy5B1 TRP 219 HA -0.07 0.11 0.84 -0.75 4.62 4.75 3iy5B1 TRP 219 HB2 -0.06 0.01 0.02 -0.04 3.23 3.16 3iy5B1 TRP 219 HB3 -0.10 0.05 0.07 -0.04 3.23 3.20 3iy5B1 TRP 219 HD1 -0.07 -0.05 -0.62 -0.04 7.22 6.43 3iy5B1 TRP 219 HE1 -0.03 -0.01 -0.18 -0.04 10.20 9.94 3iy5B1 TRP 219 HE3 -0.30 0.00 -0.10 -0.04 7.59 7.16 3iy5B1 TRP 219 HZ2 0.03 0.01 -0.11 -0.04 7.44 7.33 3iy5B1 TRP 219 HZ3 -0.22 -0.02 -0.13 -0.04 7.13 6.72 3iy5B1 TRP 219 HH2 0.05 -0.03 -0.12 -0.04 7.19 7.05 3iy5B1 GLY 220 H 0.17 0.05 0.12 -0.55 8.43 8.22 3iy5B1 GLY 220 HA2 0.07 0.20 0.95 -0.51 4.01 4.72 3iy5B1 GLY 220 HA3 0.05 -0.02 0.52 -0.51 4.01 4.04 3iy5B1 GLN 221 H 0.11 0.05 0.31 -0.55 8.47 8.39 3iy5B1 GLN 221 HA 0.19 0.28 1.18 -0.75 4.36 5.25 3iy5B1 GLN 221 HB2 0.07 -0.03 0.10 -0.04 2.15 2.25 3iy5B1 GLN 221 HB3 0.10 0.05 0.04 -0.04 2.02 2.16 3iy5B1 GLN 221 HG2 0.06 -0.01 0.03 -0.04 2.40 2.43 3iy5B1 GLN 221 HG3 0.07 0.04 0.08 -0.04 2.39 2.55 3iy5B1 GLN 221 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 3iy5B1 GLN 221 HE22 0.03 -0.01 0.01 -0.04 7.69 7.68 3iy5B1 GLY 222 H 0.17 -0.09 0.26 -0.55 8.43 8.22 3iy5B1 GLY 222 HA2 0.17 0.37 0.44 -0.51 4.01 4.48 3iy5B1 GLY 222 HA3 0.13 0.12 0.59 -0.51 4.01 4.33 3iy5B1 THR 223 H 0.06 0.20 0.25 -0.55 8.28 8.24 3iy5B1 THR 223 HA 0.04 0.07 0.44 -0.75 4.39 4.19 3iy5B1 THR 223 HB 0.02 0.03 -0.00 -0.04 4.32 4.32 3iy5B1 THR 223 HG23 0.03 0.06 0.10 -0.04 1.22 1.38 3iy5B1 SER 224 H 0.02 0.11 0.16 -0.55 8.46 8.21 3iy5B1 SER 224 HA 0.04 0.19 0.65 -0.75 4.49 4.62 3iy5B1 SER 224 HB2 0.02 -0.02 0.09 -0.04 3.95 4.00 3iy5B1 SER 224 HB3 0.01 -0.03 0.11 -0.04 3.93 3.99 3iy5B1 VAL 225 H 0.07 0.55 0.45 -0.55 8.24 8.76 3iy5B1 VAL 225 HA -0.03 0.08 0.73 -0.75 4.13 4.16 3iy5B1 VAL 225 HB 0.12 0.05 0.20 -0.04 2.12 2.45 3iy5B1 VAL 225 HG13 -0.12 -0.01 -0.17 -0.04 0.97 0.62 3iy5B1 VAL 225 HG23 -0.21 -0.01 -0.11 -0.04 0.95 0.59 3iy5B1 THR 226 H -0.02 0.35 0.19 -0.55 8.28 8.24 3iy5B1 THR 226 HA 0.01 0.14 1.02 -0.75 4.39 4.80 3iy5B1 THR 226 HB -0.01 -0.03 0.17 -0.04 4.32 4.42 3iy5B1 THR 226 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.98 3iy5B1 VAL 227 H 0.01 0.23 0.06 -0.55 8.24 8.00 3iy5B1 VAL 227 HA -0.01 0.32 0.71 -0.75 4.13 4.39 3iy5B1 VAL 227 HB 0.01 0.02 0.01 -0.04 2.12 2.13 3iy5B1 VAL 227 HG13 0.00 -0.06 -0.41 -0.04 0.97 0.47 3iy5B1 VAL 227 HG23 -0.01 0.02 -0.23 -0.04 0.95 0.68 3iy5B1 SER 228 H -0.01 0.57 0.11 -0.55 8.46 8.58 3iy5B1 SER 228 HA 0.00 0.08 0.47 -0.75 4.49 4.29 3iy5B1 SER 228 HB2 0.00 0.04 -0.29 -0.04 3.95 3.66 3iy5B1 SER 228 HB3 -0.00 0.02 -0.10 -0.04 3.93 3.80 3iy5B1 SER 229 H -0.00 0.11 0.14 -0.55 8.46 8.16 3iy5B1 SER 229 HA -0.00 0.15 0.60 -0.75 4.49 4.47 3iy5B1 SER 229 HB2 -0.00 0.03 -0.04 -0.04 3.95 3.90 3iy5B1 SER 229 HB3 -0.00 0.04 0.11 -0.04 3.93 4.04 3iy5B1 ALA 230 H -0.00 -0.11 -0.19 -0.55 8.40 7.56 3iy5B1 ALA 230 HA -0.00 0.13 0.14 -0.75 4.34 3.85 3iy5B1 ALA 230 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40