============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 13 0.900 -100.273-113.422 -26.890 -99.200 -91.000 TYR 14 0.840 -91.923-107.389 -25.055 -99.200 -91.000 TYR 15 0.840 -96.906-103.691 -22.932 -99.200 -91.000 PHE 19 1.000 -91.150-112.218 -23.155 -99.200 -91.000 TYR 22 0.840 -90.091-115.910 -33.338 -99.200 -91.000 PHE 33 1.000 -91.426-100.978 -45.295 -99.200 -91.000 HIS 34 0.900 -96.576-102.476 -38.702 -99.200 -91.000 HIS 41 0.900 -89.457-110.309 -34.903 -99.200 -91.000 PHE 55 1.000 -74.019-110.592 -35.960 -99.200 -91.000 TYR 56 0.840 -77.756-114.229 -39.046 -99.200 -91.000 HIS 59 0.900 -74.819-105.685 -36.920 -99.200 -91.000 TYR 65 0.840 -86.240 -98.977 -44.803 -99.200 -91.000 TRP 72 1.040 -77.941 -96.332 -36.247 -99.200 -91.000 TRP6 72 1.020 -79.032 -95.447 -38.141 -99.200 -91.000 PHE 73 1.000 -85.587-100.258 -29.731 -99.200 -91.000 TYR 78 0.840 -75.741-108.216 -31.891 -99.200 -91.000 TYR 79 0.840 -73.073-103.882 -31.191 -99.200 -91.000 HIS 83 0.900 -69.352-104.477 -20.749 -99.200 -91.000 HIS 87 0.900 -68.820-100.488 -30.237 -99.200 -91.000 TYR 91 0.840 -73.726 -98.773 -32.863 -99.200 -91.000 TYR 102 0.840 -88.031 -95.385 -32.537 -99.200 -91.000 TRP 106 1.040 -85.645 -90.688 -25.738 -99.200 -91.000 TRP6 106 1.020 -83.654 -89.659 -24.998 -99.200 -91.000 TYR 109 0.840 -78.981 -92.584 -24.026 -99.200 -91.000 HIS 111 0.900 -84.088-101.000 -19.982 -99.200 -91.000 PHE 113 1.000 -76.791 -92.972 -19.511 -99.200 -91.000 HIS 119 0.900 -78.237 -96.397 -9.430 -99.200 -91.000 TYR 125 0.840 -85.029 -96.715 -17.025 -99.200 -91.000 PHE 126 1.000 -89.237 -89.808 -13.835 -99.200 -91.000 HIS 135 0.900 -96.017-103.213 -17.968 -99.200 -91.000 TYR 139 0.840 -87.183-101.994 -16.411 -99.200 -91.000 TYR 144 0.840 -87.985 -92.345 -8.002 -99.200 -91.000 PHE 156 1.000 -93.001 -93.333 -10.631 -99.200 -91.000 PHE 157 1.000 -91.132-101.374 -7.827 -99.200 -91.000 PHE 169 1.000 -89.481-110.890 -16.685 -99.200 -91.000 HIS 171 0.900 -86.806-110.478 -9.921 -99.200 -91.000 PHE 178 1.000 -82.503-109.442 0.246 -99.200 -91.000 TRP 183 1.040 -84.109-109.535 5.137 -99.200 -91.000 TRP6 183 1.020 -83.420-109.423 7.388 -99.200 -91.000 TRP 189 1.040 -94.516-108.239 -3.294 -99.200 -91.000 TRP6 189 1.020 -96.026-107.823 -5.053 -99.200 -91.000 PHE 190 1.000 -87.526-112.000 -4.456 -99.200 -91.000 TRP 209 1.040 -85.177-115.727 -15.033 -99.200 -91.000 TRP6 209 1.020 -85.479-117.862 -14.081 -99.200 -91.000 HIS 218 0.900 -78.690-114.140 -2.317 -99.200 -91.000 TYR 226 0.840 -79.620-120.489 8.879 -99.200 -91.000 TYR 232 0.840 -86.590-121.274 -3.015 -99.200 -91.000 HIS 233 0.900 -78.702-119.547 -3.133 -99.200 -91.000 TYR 247 0.840 -70.596-123.955 -7.715 -99.200 -91.000 TYR 252 0.840 -72.772-115.966 5.000 -99.200 -91.000 HIS 254 0.900 -73.409-126.416 3.276 -99.200 -91.000 PHE 259 1.000 -67.423-122.871 10.621 -99.200 -91.000 TYR 265 0.840 -71.143-126.425 -1.998 -99.200 -91.000 PHE 266 1.000 -67.608-119.513 1.765 -99.200 -91.000 HIS 267 0.900 -60.863-124.201 -0.474 -99.200 -91.000 PHE 278 1.000 -69.998-113.152 1.867 -99.200 -91.000 HIS 284 0.900 -64.513-113.811 9.765 -99.200 -91.000 TYR 288 0.840 -57.273-127.028 10.663 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hymB1 GLU 229 HA -0.01 0.01 0.11 -0.75 4.29 3.65 3hymB1 ASN 230 H -0.00 0.26 0.09 -0.55 8.53 8.33 3hymB1 ASN 230 HA 0.00 0.08 0.85 -0.75 4.76 4.94 3hymB1 ASN 230 HB2 0.00 0.05 0.10 -0.04 2.88 3.00 3hymB1 ASN 230 HB3 0.00 0.03 0.20 -0.04 2.79 2.98 3hymB1 ASN 230 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.99 3hymB1 ASN 230 HD22 0.00 0.05 0.02 -0.04 7.74 7.78 3hymB1 LEU 231 H 0.00 0.18 0.19 -0.55 8.37 8.20 3hymB1 LEU 231 HA -0.03 0.23 0.88 -0.75 4.35 4.68 3hymB1 LEU 231 HB2 -0.09 -0.02 0.16 -0.04 1.64 1.65 3hymB1 LEU 231 HB3 -0.04 0.12 -0.13 -0.04 1.64 1.54 3hymB1 LEU 231 HG -0.01 0.12 0.07 -0.04 1.64 1.77 3hymB1 LEU 231 HD13 -0.00 -0.03 -0.11 -0.04 0.93 0.74 3hymB1 LEU 231 HD23 -0.08 0.02 0.06 -0.04 0.89 0.85 3hymB1 ASP 232 H 0.01 0.15 0.07 -0.55 8.40 8.08 3hymB1 ASP 232 HA 0.01 0.13 0.62 -0.75 4.63 4.64 3hymB1 ASP 232 HB2 0.03 0.01 0.07 -0.04 2.71 2.78 3hymB1 ASP 232 HB3 0.05 0.08 0.06 -0.04 2.70 2.85 3hymB1 VAL 233 H -0.00 0.11 -0.28 -0.55 8.24 7.52 3hymB1 VAL 233 HA 0.01 0.16 0.54 -0.75 4.13 4.08 3hymB1 VAL 233 HB -0.00 0.07 0.00 -0.04 2.12 2.15 3hymB1 VAL 233 HG13 0.01 0.01 0.01 -0.04 0.97 0.96 3hymB1 VAL 233 HG23 0.01 -0.00 -0.02 -0.04 0.95 0.89 3hymB1 VAL 234 H -0.02 0.18 -0.28 -0.55 8.24 7.57 3hymB1 VAL 234 HA 0.01 0.09 0.52 -0.75 4.13 3.99 3hymB1 VAL 234 HB -0.06 0.13 0.17 -0.04 2.12 2.31 3hymB1 VAL 234 HG13 -0.03 0.00 -0.04 -0.04 0.97 0.87 3hymB1 VAL 234 HG23 -0.03 -0.01 0.08 -0.04 0.95 0.95 3hymB1 VAL 235 H -0.03 0.25 -0.18 -0.55 8.24 7.72 3hymB1 VAL 235 HA 0.01 0.03 0.24 -0.75 4.13 3.66 3hymB1 VAL 235 HB 0.03 0.10 -0.03 -0.04 2.12 2.18 3hymB1 VAL 235 HG13 0.03 -0.01 -0.02 -0.04 0.97 0.94 3hymB1 VAL 235 HG23 -0.16 -0.00 0.10 -0.04 0.95 0.84 3hymB1 SER 236 H 0.02 0.15 -1.08 -0.55 8.46 7.00 3hymB1 SER 236 HA 0.03 0.18 0.82 -0.75 4.49 4.77 3hymB1 SER 236 HB2 0.00 -0.00 0.06 -0.04 3.95 3.97 3hymB1 SER 236 HB3 0.01 0.02 0.05 -0.04 3.93 3.98 3hymB1 LEU 237 H 0.03 0.32 0.13 -0.55 8.37 8.31 3hymB1 LEU 237 HA -0.00 0.09 0.54 -0.75 4.35 4.22 3hymB1 LEU 237 HB2 0.08 0.05 0.21 -0.04 1.64 1.94 3hymB1 LEU 237 HB3 0.11 0.01 0.08 -0.04 1.64 1.79 3hymB1 LEU 237 HG 0.02 0.12 0.17 -0.04 1.64 1.91 3hymB1 LEU 237 HD13 0.04 -0.01 0.02 -0.04 0.93 0.94 3hymB1 LEU 237 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 3hymB1 ALA 238 H 0.09 0.66 0.12 -0.55 8.40 8.73 3hymB1 ALA 238 HA 0.28 0.09 0.53 -0.75 4.34 4.48 3hymB1 ALA 238 HB3 0.10 0.00 -0.04 -0.04 1.41 1.43 3hymB1 GLU 239 H 0.11 0.13 -0.71 -0.55 8.60 7.59 3hymB1 GLU 239 HA 0.26 0.05 0.52 -0.75 4.29 4.38 3hymB1 GLU 239 HB2 0.08 0.13 0.12 -0.04 2.09 2.38 3hymB1 GLU 239 HB3 0.13 -0.04 0.03 -0.04 1.99 2.07 3hymB1 GLU 239 HG2 0.16 -0.10 0.06 -0.04 2.34 2.41 3hymB1 GLU 239 HG3 0.10 0.18 0.13 -0.04 2.34 2.71 3hymB1 ARG 240 H 0.08 0.25 -0.41 -0.55 8.46 7.83 3hymB1 ARG 240 HA 0.06 0.08 0.64 -0.75 4.34 4.37 3hymB1 HIS 241 H 0.13 0.42 -0.06 -0.55 8.41 8.36 3hymB1 HIS 241 HA 0.06 0.03 0.56 -0.75 4.63 4.53 3hymB1 HIS 241 HB2 0.15 0.01 0.15 -0.04 3.26 3.53 3hymB1 HIS 241 HB3 0.09 0.43 0.22 -0.04 3.20 3.90 3hymB1 HIS 241 HD2 0.01 -0.01 0.04 -0.04 6.97 6.97 3hymB1 HIS 241 HE1 0.03 -0.09 -0.04 -0.04 7.75 7.61 3hymB1 TYR 242 H 0.41 0.18 -0.65 -0.55 8.29 7.67 3hymB1 TYR 242 HA 0.41 0.13 0.63 -0.75 4.56 4.97 3hymB1 TYR 242 HB2 0.27 0.07 0.03 -0.04 3.06 3.38 3hymB1 TYR 242 HB3 0.28 0.10 0.05 -0.04 2.98 3.37 3hymB1 TYR 242 HD2 0.03 0.01 -0.15 -0.04 7.15 7.00 3hymB1 TYR 242 HE2 -0.09 -0.03 -0.26 -0.04 6.85 6.43 3hymB1 TYR 243 H 0.52 0.28 -0.12 -0.55 8.29 8.42 3hymB1 TYR 243 HA 0.25 0.10 0.67 -0.75 4.56 4.83 3hymB1 TYR 243 HB2 0.13 0.08 0.17 -0.04 3.06 3.40 3hymB1 TYR 243 HB3 0.21 -0.03 0.05 -0.04 2.98 3.17 3hymB1 TYR 243 HD2 0.43 0.23 0.13 -0.04 7.15 7.90 3hymB1 TYR 243 HE2 0.14 -0.16 0.08 -0.04 6.85 6.87 3hymB1 ASN 244 H 0.12 0.40 -0.14 -0.55 8.53 8.36 3hymB1 ASN 244 HA -0.03 0.16 0.66 -0.75 4.76 4.80 3hymB1 ASN 244 HB2 -0.02 0.05 0.10 -0.04 2.88 2.97 3hymB1 ASN 244 HB3 -0.05 -0.01 0.15 -0.04 2.79 2.84 3hymB1 ASN 244 HD21 -0.04 -0.04 0.01 -0.04 7.03 6.92 3hymB1 ASN 244 HD22 -0.06 -0.03 0.01 -0.04 7.74 7.62 3hymB1 CYS 245 H -0.17 0.10 -0.84 -0.55 8.50 7.04 3hymB1 CYS 245 HA -1.02 0.06 0.20 -0.75 4.58 3.07 3hymB1 CYS 245 HB2 -0.42 0.13 -0.29 -0.04 2.97 2.35 3hymB1 CYS 245 HB3 -0.68 -0.03 0.23 -0.04 2.97 2.45 3hymB1 ASP 246 H -0.14 0.22 -0.27 -0.55 8.40 7.66 3hymB1 ASP 246 HA -0.17 0.16 0.92 -0.75 4.63 4.79 3hymB1 ASP 246 HB2 0.02 0.06 0.06 -0.04 2.71 2.81 3hymB1 ASP 246 HB3 0.22 -0.07 0.23 -0.04 2.70 3.04 3hymB1 PHE 247 H -0.15 0.25 -0.08 -0.55 8.34 7.81 3hymB1 PHE 247 HA 0.11 0.11 0.24 -0.75 4.62 4.32 3hymB1 PHE 247 HB2 0.01 0.02 0.03 -0.04 3.15 3.18 3hymB1 PHE 247 HB3 0.06 -0.02 -0.07 -0.04 3.06 2.99 3hymB1 PHE 247 HD2 0.04 0.03 -0.10 -0.04 7.28 7.20 3hymB1 PHE 247 HE2 -0.38 0.06 0.03 -0.04 7.38 7.05 3hymB1 PHE 247 HZ -0.13 0.00 0.01 -0.04 7.32 7.15 3hymB1 LYS 248 H 0.12 0.14 -0.06 -0.55 8.42 8.06 3hymB1 LYS 248 HA 0.12 0.05 0.20 -0.75 4.32 3.94 3hymB1 LYS 248 HB2 0.05 0.06 0.08 -0.04 1.87 2.03 3hymB1 LYS 248 HB3 0.04 0.07 0.06 -0.04 1.79 1.91 3hymB1 LYS 248 HG2 0.04 -0.01 0.04 -0.04 1.46 1.49 3hymB1 LYS 248 HG3 0.07 -0.04 0.08 -0.04 1.46 1.52 3hymB1 LYS 248 HD2 0.01 0.08 0.05 -0.04 1.69 1.79 3hymB1 LYS 248 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 3hymB1 LYS 248 HE2 0.03 0.03 0.05 -0.04 2.99 3.06 3hymB1 LYS 248 HE3 0.02 0.01 0.05 -0.04 2.99 3.02 3hymB1 CYS 250 HA 0.12 -0.13 0.32 -0.75 4.58 4.13 3hymB1 CYS 250 HB2 0.35 0.01 -0.02 -0.04 2.97 3.27 3hymB1 CYS 250 HB3 0.35 0.07 0.02 -0.04 2.97 3.37 3hymB1 TYR 251 H 0.28 0.73 -0.59 -0.55 8.29 8.15 3hymB1 TYR 251 HA 0.16 -0.03 0.39 -0.75 4.56 4.33 3hymB1 TYR 251 HB2 0.12 0.00 0.01 -0.04 3.06 3.15 3hymB1 TYR 251 HB3 0.09 0.21 0.10 -0.04 2.98 3.34 3hymB1 TYR 251 HD2 0.13 0.05 -0.04 -0.04 7.15 7.26 3hymB1 TYR 251 HE2 0.16 -0.01 -0.03 -0.04 6.85 6.93 3hymB1 LYS 252 H 0.08 0.41 0.18 -0.55 8.42 8.54 3hymB1 LYS 252 HA -0.29 0.08 0.62 -0.75 4.32 3.97 3hymB1 LYS 252 HB2 -0.05 -0.03 0.09 -0.04 1.87 1.85 3hymB1 LYS 252 HB3 0.02 0.03 0.09 -0.04 1.79 1.89 3hymB1 LYS 252 HG2 0.03 0.17 0.04 -0.04 1.46 1.66 3hymB1 LYS 252 HG3 -0.03 -0.03 -0.20 -0.04 1.46 1.16 3hymB1 LYS 252 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 3hymB1 LYS 252 HD3 -0.00 -0.05 -0.05 -0.04 1.68 1.54 3hymB1 LYS 252 HE2 0.05 -0.05 0.02 -0.04 2.99 2.97 3hymB1 LYS 252 HE3 0.11 0.13 0.04 -0.04 2.99 3.22 3hymB1 LEU 253 H -0.02 0.28 -0.58 -0.55 8.37 7.50 3hymB1 LEU 253 HA -0.04 0.10 0.69 -0.75 4.35 4.35 3hymB1 LEU 253 HB2 0.05 0.29 0.17 -0.04 1.64 2.10 3hymB1 LEU 253 HB3 0.03 -0.11 0.01 -0.04 1.64 1.52 3hymB1 LEU 253 HG -0.05 -0.01 -0.11 -0.04 1.64 1.44 3hymB1 LEU 253 HD13 0.04 0.01 -0.06 -0.04 0.93 0.88 3hymB1 LEU 253 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.86 3hymB1 THR 254 H -0.06 0.42 -0.04 -0.55 8.28 8.04 3hymB1 THR 254 HA -0.09 0.02 0.58 -0.75 4.39 4.14 3hymB1 THR 254 HB -0.08 -0.04 -0.01 -0.04 4.32 4.15 3hymB1 THR 254 HG23 0.08 0.02 -0.07 -0.04 1.22 1.21 3hymB1 SER 255 H -0.34 0.55 0.07 -0.55 8.46 8.19 3hymB1 SER 255 HA -0.36 0.04 0.33 -0.75 4.49 3.75 3hymB1 SER 255 HB2 -0.24 -0.01 0.05 -0.04 3.95 3.70 3hymB1 SER 255 HB3 -0.55 -0.01 0.11 -0.04 3.93 3.45 3hymB1 VAL 256 H -0.16 0.01 -0.96 -0.55 8.24 6.58 3hymB1 VAL 256 HA -0.10 0.06 0.47 -0.75 4.13 3.80 3hymB1 VAL 256 HB -0.09 0.18 0.04 -0.04 2.12 2.22 3hymB1 VAL 256 HG13 -0.06 -0.03 -0.13 -0.04 0.97 0.70 3hymB1 VAL 256 HG23 -0.08 0.03 0.02 -0.04 0.95 0.88 3hymB1 VAL 257 H -0.12 0.24 -0.04 -0.55 8.24 7.76 3hymB1 VAL 257 HA -0.13 -0.04 0.32 -0.75 4.13 3.53 3hymB1 VAL 257 HB -0.16 0.15 0.19 -0.04 2.12 2.26 3hymB1 VAL 257 HG13 -0.32 -0.03 0.10 -0.04 0.97 0.68 3hymB1 VAL 257 HG23 -0.14 -0.01 0.10 -0.04 0.95 0.86 3hymB1 GLU 259 HA -0.07 -0.14 0.26 -0.75 4.29 3.59 3hymB1 GLU 259 HB2 -0.08 0.14 0.18 -0.04 2.09 2.29 3hymB1 GLU 259 HB3 -0.07 0.07 -0.01 -0.04 1.99 1.94 3hymB1 GLU 259 HG2 -0.04 -0.07 0.02 -0.04 2.34 2.21 3hymB1 GLU 259 HG3 -0.04 -0.04 -0.03 -0.04 2.34 2.19 3hymB1 LYS 260 H -0.09 0.44 -1.16 -0.55 8.42 7.06 3hymB1 LYS 260 HA -0.05 0.07 0.93 -0.75 4.32 4.51 3hymB1 LYS 260 HB2 -0.08 0.16 0.28 -0.04 1.87 2.19 3hymB1 LYS 260 HB3 -0.06 -0.12 0.13 -0.04 1.79 1.70 3hymB1 LYS 260 HG2 -0.04 -0.00 0.02 -0.04 1.46 1.39 3hymB1 LYS 260 HG3 -0.06 0.08 -0.05 -0.04 1.46 1.40 3hymB1 LYS 260 HD2 -0.04 -0.06 -0.02 -0.04 1.69 1.53 3hymB1 LYS 260 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.59 3hymB1 LYS 260 HE2 -0.02 -0.00 0.00 -0.04 2.99 2.92 3hymB1 LYS 260 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.88 3hymB1 ASP 261 H -0.11 0.33 0.19 -0.55 8.40 8.26 3hymB1 ASP 261 HA -0.23 0.21 0.82 -0.75 4.63 4.68 3hymB1 ASP 261 HB2 -0.15 0.01 0.05 -0.04 2.71 2.58 3hymB1 ASP 261 HB3 -0.09 -0.07 0.18 -0.04 2.70 2.67 3hymB1 PRO 262 HA -0.05 0.12 0.40 -0.51 4.44 4.39 3hymB1 PRO 262 HB2 0.07 -0.03 -0.01 -0.04 2.28 2.26 3hymB1 PRO 262 HB3 0.01 0.03 -0.00 -0.04 2.02 2.01 3hymB1 PRO 262 HG2 0.04 0.02 0.02 -0.04 2.03 2.06 3hymB1 PRO 262 HG3 -0.02 0.11 -0.09 -0.04 2.03 1.99 3hymB1 PRO 262 HD2 -0.04 0.01 0.23 -0.04 3.68 3.84 3hymB1 PRO 262 HD3 -0.07 0.61 -0.15 -0.04 3.65 4.00 3hymB1 PHE 263 H -0.18 0.16 -0.16 -0.55 8.34 7.61 3hymB1 PHE 263 HA -0.17 0.18 0.56 -0.75 4.62 4.44 3hymB1 PHE 263 HB2 -0.43 -0.02 0.16 -0.04 3.15 2.82 3hymB1 PHE 263 HB3 -0.53 0.04 0.04 -0.04 3.06 2.58 3hymB1 PHE 263 HD2 -0.05 -0.02 0.04 -0.04 7.28 7.21 3hymB1 PHE 263 HE2 0.04 0.02 0.00 -0.04 7.38 7.39 3hymB1 PHE 263 HZ 0.05 0.01 -0.00 -0.04 7.32 7.33 3hymB1 HIS 264 H -0.05 0.41 -0.91 -0.55 8.41 7.31 3hymB1 HIS 264 HA -0.13 0.02 0.56 -0.75 4.63 4.32 3hymB1 HIS 264 HB2 -0.16 0.33 0.15 -0.04 3.26 3.55 3hymB1 HIS 264 HB3 -0.07 -0.06 0.17 -0.04 3.20 3.20 3hymB1 HIS 264 HD2 -0.12 0.06 0.06 -0.04 6.97 6.93 3hymB1 HIS 264 HE1 -0.00 0.06 -0.01 -0.04 7.75 7.76 3hymB1 ALA 265 H -0.19 0.19 0.25 -0.55 8.40 8.11 3hymB1 ALA 265 HA 0.07 0.09 0.24 -0.75 4.34 3.99 3hymB1 ALA 265 HB3 0.02 0.03 0.13 -0.04 1.41 1.54 3hymB1 SER 266 H -0.04 0.03 -0.08 -0.55 8.46 7.82 3hymB1 SER 266 HA 0.10 0.22 0.69 -0.75 4.49 4.75 3hymB1 SER 266 HB2 0.12 0.08 0.06 -0.04 3.95 4.17 3hymB1 SER 266 HB3 0.07 0.04 0.07 -0.04 3.93 4.07 3hymB1 CYS 267 H 0.51 0.03 -0.24 -0.55 8.50 8.25 3hymB1 CYS 267 HA 0.08 0.19 0.81 -0.75 4.58 4.91 3hymB1 CYS 267 HB2 -0.19 -0.03 0.07 -0.04 2.97 2.78 3hymB1 CYS 267 HB3 -0.04 0.00 0.10 -0.04 2.97 2.98 3hymB1 LEU 268 H 0.16 0.53 -0.00 -0.55 8.37 8.51 3hymB1 LEU 268 HA 0.14 0.01 0.32 -0.75 4.35 4.07 3hymB1 LEU 268 HB2 0.12 0.18 0.10 -0.04 1.64 1.99 3hymB1 LEU 268 HB3 0.15 -0.06 -0.11 -0.04 1.64 1.58 3hymB1 LEU 268 HG 0.07 0.11 0.10 -0.04 1.64 1.88 3hymB1 LEU 268 HD13 0.03 -0.03 -0.09 -0.04 0.93 0.80 3hymB1 LEU 268 HD23 0.11 -0.04 -0.02 -0.04 0.89 0.90 3hymB1 PRO 269 HA 0.36 0.03 0.33 -0.51 4.44 4.65 3hymB1 PRO 269 HB2 0.03 0.10 -0.10 -0.04 2.28 2.27 3hymB1 PRO 269 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.98 3hymB1 PRO 269 HG2 0.07 0.12 0.08 -0.04 2.03 2.25 3hymB1 PRO 269 HG3 0.15 -0.05 0.04 -0.04 2.03 2.14 3hymB1 PRO 269 HD2 0.13 -0.03 -0.64 -0.04 3.68 3.09 3hymB1 PRO 269 HD3 0.16 0.11 0.02 -0.04 3.65 3.90 3hymB1 VAL 270 H 0.07 0.38 -0.65 -0.55 8.24 7.49 3hymB1 VAL 270 HA -0.22 0.13 0.65 -0.75 4.13 3.94 3hymB1 VAL 270 HB 0.06 0.04 0.08 -0.04 2.12 2.26 3hymB1 VAL 270 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.77 3hymB1 VAL 270 HG23 0.04 0.01 0.00 -0.04 0.95 0.97 3hymB1 HIS 271 H 0.15 0.51 0.09 -0.55 8.41 8.62 3hymB1 HIS 271 HA 0.07 0.02 0.33 -0.75 4.63 4.30 3hymB1 HIS 271 HB2 0.02 -0.03 0.03 -0.04 3.26 3.24 3hymB1 HIS 271 HB3 0.03 0.08 0.04 -0.04 3.20 3.30 3hymB1 HIS 271 HD2 0.03 0.03 -0.15 -0.04 6.97 6.82 3hymB1 HIS 271 HE1 0.32 -0.01 -0.01 -0.04 7.75 8.01 3hymB1 ILE 272 H 0.03 0.43 -0.46 -0.55 8.25 7.69 3hymB1 ILE 272 HA -0.19 0.03 0.52 -0.75 4.18 3.79 3hymB1 ILE 272 HB 0.03 0.07 -0.01 -0.04 1.89 1.94 3hymB1 ILE 272 HG12 -0.07 -0.06 -0.06 -0.04 1.49 1.25 3hymB1 ILE 272 HG13 0.04 0.11 -0.05 -0.04 1.21 1.27 3hymB1 ILE 272 HG23 -0.26 -0.01 -0.21 -0.04 0.93 0.42 3hymB1 ILE 272 HD13 0.05 -0.03 -0.16 -0.04 0.88 0.70 3hymB1 GLY 273 H -0.06 0.30 -0.24 -0.55 8.43 7.88 3hymB1 GLY 273 HA2 -0.01 0.04 0.39 -0.51 4.01 3.91 3hymB1 GLY 273 HA3 -0.08 0.12 0.32 -0.51 4.01 3.85 3hymB1 THR 274 H 0.01 0.49 -0.19 -0.55 8.28 8.04 3hymB1 THR 274 HA -0.10 0.06 0.33 -0.75 4.39 3.93 3hymB1 THR 274 HB 0.17 -0.02 -0.09 -0.04 4.32 4.35 3hymB1 THR 274 HG23 0.44 -0.00 -0.06 -0.04 1.22 1.56 3hymB1 LEU 275 H -0.12 0.38 -0.35 -0.55 8.37 7.74 3hymB1 LEU 275 HA -0.13 -0.01 0.39 -0.75 4.35 3.85 3hymB1 LEU 275 HB2 -0.13 0.19 0.09 -0.04 1.64 1.75 3hymB1 LEU 275 HB3 -0.09 -0.11 0.02 -0.04 1.64 1.42 3hymB1 LEU 275 HG -0.43 0.50 0.18 -0.04 1.64 1.85 3hymB1 LEU 275 HD13 -0.17 -0.04 -0.06 -0.04 0.93 0.62 3hymB1 LEU 275 HD23 0.00 -0.04 0.01 -0.04 0.89 0.82 3hymB1 VAL 276 H -0.09 0.43 -0.27 -0.55 8.24 7.76 3hymB1 VAL 276 HA -0.06 -0.02 0.27 -0.75 4.13 3.56 3hymB1 VAL 276 HB -0.05 0.15 0.19 -0.04 2.12 2.36 3hymB1 VAL 276 HG13 -0.04 0.00 -0.18 -0.04 0.97 0.72 3hymB1 VAL 276 HG23 -0.08 0.00 -0.03 -0.04 0.95 0.80 3hymB1 GLU 277 H -0.17 0.50 -0.13 -0.55 8.60 8.25 3hymB1 GLU 277 HA -0.13 0.07 0.39 -0.75 4.29 3.87 3hymB1 GLU 277 HB2 -0.89 0.02 0.08 -0.04 2.09 1.25 3hymB1 GLU 277 HB3 -0.82 -0.02 0.01 -0.04 1.99 1.13 3hymB1 GLU 277 HG2 -0.24 0.24 0.00 -0.04 2.34 2.30 3hymB1 GLU 277 HG3 -1.15 -0.05 -0.04 -0.04 2.34 1.06 3hymB1 LEU 278 H -0.15 0.48 -0.27 -0.55 8.37 7.89 3hymB1 LEU 278 HA -0.01 0.10 0.53 -0.75 4.35 4.22 3hymB1 LEU 278 HB2 -0.13 -0.05 0.03 -0.04 1.64 1.45 3hymB1 LEU 278 HB3 -0.08 -0.07 0.04 -0.04 1.64 1.48 3hymB1 LEU 278 HG -0.09 0.28 -0.00 -0.04 1.64 1.79 3hymB1 LEU 278 HD13 -0.13 -0.02 -0.15 -0.04 0.93 0.58 3hymB1 LEU 278 HD23 0.12 -0.03 -0.17 -0.04 0.89 0.77 3hymB1 ASN 279 H -0.06 0.35 -0.47 -0.55 8.53 7.81 3hymB1 ASN 279 HA -0.04 0.07 0.29 -0.75 4.76 4.34 3hymB1 ASN 279 HB2 -0.00 0.15 -0.21 -0.04 2.88 2.77 3hymB1 ASN 279 HB3 -0.01 -0.14 0.36 -0.04 2.79 2.96 3hymB1 ASN 279 HD21 -0.02 0.03 0.07 -0.04 7.03 7.07 3hymB1 ASN 279 HD22 -0.01 -0.08 0.10 -0.04 7.74 7.70 3hymB1 LYS 280 H -0.07 0.65 -0.04 -0.55 8.42 8.40 3hymB1 LYS 280 HA -0.03 0.14 0.79 -0.75 4.32 4.47 3hymB1 LYS 280 HB2 -0.09 0.08 0.18 -0.04 1.87 1.99 3hymB1 LYS 280 HB3 -0.03 -0.25 0.24 -0.04 1.79 1.72 3hymB1 LYS 280 HG2 -0.07 -0.04 0.06 -0.04 1.46 1.37 3hymB1 LYS 280 HG3 -0.07 0.03 0.07 -0.04 1.46 1.46 3hymB1 LYS 280 HD2 -0.18 0.11 -0.14 -0.04 1.69 1.43 3hymB1 LYS 280 HD3 -0.30 -0.01 -0.01 -0.04 1.68 1.32 3hymB1 LYS 280 HE2 -0.80 0.04 -0.05 -0.04 2.99 2.14 3hymB1 LYS 280 HE3 -0.52 -0.05 -0.01 -0.04 2.99 2.37 3hymB1 ALA 281 H -0.01 0.49 -0.54 -0.55 8.40 7.79 3hymB1 ALA 281 HA 0.05 0.12 0.31 -0.75 4.34 4.07 3hymB1 ALA 281 HB3 -0.01 0.04 0.04 -0.04 1.41 1.43 3hymB1 ASN 282 H 0.02 0.10 -0.35 -0.55 8.53 7.75 3hymB1 ASN 282 HA -0.06 0.12 0.46 -0.75 4.76 4.53 3hymB1 ASN 282 HB2 0.10 -0.06 0.10 -0.04 2.88 2.98 3hymB1 ASN 282 HB3 0.27 0.03 -0.02 -0.04 2.79 3.02 3hymB1 ASN 282 HD21 0.06 0.03 0.00 -0.04 7.03 7.08 3hymB1 ASN 282 HD22 0.15 -0.00 -0.00 -0.04 7.74 7.85 3hymB1 GLU 283 H 0.09 0.10 -0.04 -0.55 8.60 8.20 3hymB1 GLU 283 HA 0.27 0.04 0.40 -0.75 4.29 4.24 3hymB1 GLU 283 HB2 0.05 0.04 0.16 -0.04 2.09 2.29 3hymB1 GLU 283 HB3 0.11 0.03 -0.02 -0.04 1.99 2.06 3hymB1 GLU 283 HG2 0.15 -0.00 0.05 -0.04 2.34 2.50 3hymB1 GLU 283 HG3 0.09 -0.02 0.08 -0.04 2.34 2.45 3hymB1 LEU 284 H 0.00 0.68 -0.18 -0.55 8.37 8.32 3hymB1 LEU 284 HA -0.06 -0.05 0.21 -0.75 4.35 3.70 3hymB1 LEU 284 HB2 -0.04 -0.01 -0.02 -0.04 1.64 1.52 3hymB1 LEU 284 HB3 0.03 0.10 -0.06 -0.04 1.64 1.68 3hymB1 LEU 284 HG -0.07 -0.05 -0.16 -0.04 1.64 1.33 3hymB1 LEU 284 HD13 -0.12 -0.02 -0.01 -0.04 0.93 0.74 3hymB1 LEU 284 HD23 0.02 0.02 -0.22 -0.04 0.89 0.67 3hymB1 PHE 285 H -0.06 0.37 -0.51 -0.55 8.34 7.58 3hymB1 PHE 285 HA -0.94 0.01 0.45 -0.75 4.62 3.38 3hymB1 PHE 285 HB2 -0.40 0.24 0.19 -0.04 3.15 3.14 3hymB1 PHE 285 HB3 -0.70 0.07 0.20 -0.04 3.06 2.59 3hymB1 PHE 285 HD2 -0.94 -0.01 0.01 -0.04 7.28 6.30 3hymB1 PHE 285 HE2 -0.25 -0.02 -0.03 -0.04 7.38 7.03 3hymB1 PHE 285 HZ -0.21 -0.03 -0.03 -0.04 7.32 7.02 3hymB1 TYR 286 H -0.27 0.47 -0.04 -0.55 8.29 7.89 3hymB1 TYR 286 HA -0.30 0.02 0.37 -0.75 4.56 3.90 3hymB1 TYR 286 HB2 -0.05 0.05 0.17 -0.04 3.06 3.19 3hymB1 TYR 286 HB3 -0.09 -0.04 0.01 -0.04 2.98 2.82 3hymB1 TYR 286 HD2 -0.07 -0.03 -0.09 -0.04 7.15 6.92 3hymB1 TYR 286 HE2 0.03 -0.07 -0.07 -0.04 6.85 6.69 3hymB1 LEU 287 H 0.05 0.77 0.04 -0.55 8.37 8.69 3hymB1 LEU 287 HA -0.00 -0.01 0.39 -0.75 4.35 3.97 3hymB1 LEU 287 HB2 0.05 0.01 0.03 -0.04 1.64 1.70 3hymB1 LEU 287 HB3 -0.03 0.00 0.06 -0.04 1.64 1.63 3hymB1 LEU 287 HG -0.03 -0.01 -0.25 -0.04 1.64 1.31 3hymB1 LEU 287 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.86 3hymB1 LEU 287 HD23 0.07 0.00 -0.11 -0.04 0.89 0.81 3hymB1 SER 288 H -0.16 0.59 -0.11 -0.55 8.46 8.23 3hymB1 SER 288 HA -0.21 -0.06 0.26 -0.75 4.49 3.73 3hymB1 SER 288 HB2 -0.37 -0.16 -0.23 -0.04 3.95 3.15 3hymB1 SER 288 HB3 -0.23 0.01 -0.04 -0.04 3.93 3.64 3hymB1 HIS 289 H -0.21 0.48 -0.34 -0.55 8.41 7.79 3hymB1 HIS 289 HA -0.24 0.06 0.58 -0.75 4.63 4.27 3hymB1 HIS 289 HB2 -0.46 0.24 0.12 -0.04 3.26 3.11 3hymB1 HIS 289 HB3 -0.26 -0.07 0.06 -0.04 3.20 2.89 3hymB1 HIS 289 HD2 -0.09 -0.03 0.01 -0.04 6.97 6.82 3hymB1 HIS 289 HE1 -0.08 -0.01 -0.01 -0.04 7.75 7.60 3hymB1 LYS 290 H -0.10 0.52 -0.20 -0.55 8.42 8.08 3hymB1 LYS 290 HA -0.05 0.07 0.74 -0.75 4.32 4.32 3hymB1 LYS 290 HB2 -0.03 0.12 0.12 -0.04 1.87 2.04 3hymB1 LYS 290 HB3 -0.04 0.07 0.19 -0.04 1.79 1.98 3hymB1 LYS 290 HG2 -0.00 -0.04 -0.18 -0.04 1.46 1.20 3hymB1 LYS 290 HG3 -0.02 -0.06 0.05 -0.04 1.46 1.39 3hymB1 LYS 290 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 3hymB1 LYS 290 HD3 -0.00 0.00 -0.04 -0.04 1.68 1.60 3hymB1 LYS 290 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 3hymB1 LYS 290 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.90 3hymB1 LEU 291 H -0.10 0.60 0.06 -0.55 8.37 8.38 3hymB1 LEU 291 HA -0.03 -0.01 0.31 -0.75 4.35 3.86 3hymB1 LEU 291 HB2 -0.18 0.17 0.06 -0.04 1.64 1.65 3hymB1 LEU 291 HB3 -0.13 -0.07 -0.02 -0.04 1.64 1.38 3hymB1 LEU 291 HG -0.07 0.13 -0.02 -0.04 1.64 1.65 3hymB1 LEU 291 HD13 -0.05 -0.02 -0.15 -0.04 0.93 0.67 3hymB1 LEU 291 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.68 3hymB1 VAL 292 H -0.22 0.21 -0.74 -0.55 8.24 6.93 3hymB1 VAL 292 HA -0.48 0.07 0.37 -0.75 4.13 3.33 3hymB1 VAL 292 HB -0.25 0.09 -0.03 -0.04 2.12 1.90 3hymB1 VAL 292 HG13 -0.44 -0.02 -0.04 -0.04 0.97 0.43 3hymB1 VAL 292 HG23 -0.64 0.06 -0.03 -0.04 0.95 0.30 3hymB1 ASP 293 H -0.09 0.39 -0.26 -0.55 8.40 7.89 3hymB1 ASP 293 HA -0.03 0.06 0.57 -0.75 4.63 4.47 3hymB1 ASP 293 HB2 -0.04 0.08 0.20 -0.04 2.71 2.91 3hymB1 ASP 293 HB3 -0.03 0.05 0.21 -0.04 2.70 2.89 3hymB1 LEU 294 H -0.01 0.38 -0.06 -0.55 8.37 8.14 3hymB1 LEU 294 HA -0.05 0.23 0.91 -0.75 4.35 4.69 3hymB1 LEU 294 HB2 -0.01 -0.04 0.15 -0.04 1.64 1.70 3hymB1 LEU 294 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.56 3hymB1 LEU 294 HG 0.02 0.09 0.03 -0.04 1.64 1.74 3hymB1 LEU 294 HD13 0.19 -0.00 -0.17 -0.04 0.93 0.91 3hymB1 LEU 294 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 3hymB1 TYR 295 H -0.00 0.25 -0.37 -0.55 8.29 7.62 3hymB1 TYR 295 HA -0.05 0.10 0.70 -0.75 4.56 4.54 3hymB1 TYR 295 HB2 -0.09 0.05 0.03 -0.04 3.06 3.02 3hymB1 TYR 295 HB3 -0.07 -0.14 0.32 -0.04 2.98 3.04 3hymB1 TYR 295 HD2 -0.06 -0.11 -0.06 -0.04 7.15 6.88 3hymB1 TYR 295 HE2 -0.21 -0.03 0.03 -0.04 6.85 6.60 3hymB1 PRO 296 HA -0.05 0.11 0.40 -0.51 4.44 4.39 3hymB1 PRO 296 HB2 0.26 -0.02 0.13 -0.04 2.28 2.61 3hymB1 PRO 296 HB3 0.33 0.05 0.13 -0.04 2.02 2.49 3hymB1 PRO 296 HG2 0.05 -0.00 0.00 -0.04 2.03 2.04 3hymB1 PRO 296 HG3 0.00 0.39 -0.05 -0.04 2.03 2.34 3hymB1 PRO 296 HD2 -0.02 0.07 -0.09 -0.04 3.68 3.60 3hymB1 PRO 296 HD3 -0.04 0.04 -0.34 -0.04 3.65 3.26 3hymB1 SER 297 H 0.19 0.08 -0.74 -0.55 8.46 7.45 3hymB1 SER 297 HA 0.16 0.23 0.87 -0.75 4.49 5.00 3hymB1 SER 297 HB2 0.05 -0.00 -0.01 -0.04 3.95 3.95 3hymB1 SER 297 HB3 0.05 0.03 -0.10 -0.04 3.93 3.86 3hymB1 ASN 298 H 0.22 0.08 0.10 -0.55 8.53 8.38 3hymB1 ASN 298 HA 0.05 0.18 0.65 -0.75 4.76 4.88 3hymB1 ASN 298 HB2 0.19 0.02 0.17 -0.04 2.88 3.22 3hymB1 ASN 298 HB3 0.08 0.02 0.19 -0.04 2.79 3.04 3hymB1 ASN 298 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 3hymB1 ASN 298 HD22 -0.06 0.04 0.04 -0.04 7.74 7.73 3hymB1 PRO 299 HA 0.16 0.14 0.31 -0.51 4.44 4.54 3hymB1 PRO 299 HB2 -1.28 -0.04 -0.03 -0.04 2.28 0.89 3hymB1 PRO 299 HB3 -0.24 0.14 0.07 -0.04 2.02 1.94 3hymB1 PRO 299 HG2 -0.32 0.00 0.09 -0.04 2.03 1.76 3hymB1 PRO 299 HG3 -0.12 0.19 -0.02 -0.04 2.03 2.04 3hymB1 PRO 299 HD2 -0.22 0.01 0.24 -0.04 3.68 3.66 3hymB1 PRO 299 HD3 -0.05 0.33 0.36 -0.04 3.65 4.25 3hymB1 VAL 300 H -0.18 0.13 -0.38 -0.55 8.24 7.25 3hymB1 VAL 300 HA 0.29 0.04 0.29 -0.75 4.13 4.00 3hymB1 VAL 300 HB 0.03 0.05 -0.07 -0.04 2.12 2.09 3hymB1 VAL 300 HG13 0.21 0.00 -0.11 -0.04 0.97 1.04 3hymB1 VAL 300 HG23 0.07 0.01 0.02 -0.04 0.95 1.00 3hymB1 SER 301 H 0.04 0.55 -0.40 -0.55 8.46 8.10 3hymB1 SER 301 HA -0.16 0.02 0.28 -0.75 4.49 3.88 3hymB1 SER 301 HB2 -0.62 0.11 -0.04 -0.04 3.95 3.35 3hymB1 SER 301 HB3 -0.55 -0.06 -0.35 -0.04 3.93 2.92 3hymB1 TRP 302 H 0.39 0.34 -0.20 -0.55 7.97 7.94 3hymB1 TRP 302 HA 0.01 0.09 0.70 -0.75 4.62 4.67 3hymB1 TRP 302 HB2 0.05 0.07 -0.09 -0.04 3.23 3.22 3hymB1 TRP 302 HB3 0.13 0.12 -0.11 -0.04 3.23 3.33 3hymB1 TRP 302 HD1 0.42 -0.07 -0.02 -0.04 7.22 7.51 3hymB1 TRP 302 HE1 0.18 -0.02 -0.05 -0.04 10.20 10.27 3hymB1 TRP 302 HE3 0.00 -0.03 -0.14 -0.04 7.59 7.38 3hymB1 TRP 302 HZ2 0.05 -0.01 -0.01 -0.04 7.44 7.43 3hymB1 TRP 302 HZ3 0.00 -0.03 -0.54 -0.04 7.13 6.53 3hymB1 TRP 302 HH2 0.01 0.17 0.06 -0.04 7.19 7.40 3hymB1 PHE 303 H 0.37 0.34 -0.26 -0.55 8.34 8.24 3hymB1 PHE 303 HA 0.13 0.06 0.55 -0.75 4.62 4.61 3hymB1 PHE 303 HB2 0.32 -0.00 -0.03 -0.04 3.15 3.40 3hymB1 PHE 303 HB3 0.20 0.10 0.08 -0.04 3.06 3.40 3hymB1 PHE 303 HD2 0.10 -0.01 -0.09 -0.04 7.28 7.25 3hymB1 PHE 303 HE2 0.00 0.02 -0.01 -0.04 7.38 7.35 3hymB1 PHE 303 HZ -0.02 0.04 -0.01 -0.04 7.32 7.28 3hymB1 ALA 304 H 0.06 0.53 -0.21 -0.55 8.40 8.23 3hymB1 ALA 304 HA -0.27 0.03 0.36 -0.75 4.34 3.70 3hymB1 ALA 304 HB3 -0.14 0.06 0.10 -0.04 1.41 1.39 3hymB1 VAL 305 H -0.24 0.52 -0.05 -0.55 8.24 7.92 3hymB1 VAL 305 HA -0.34 0.03 0.19 -0.75 4.13 3.26 3hymB1 VAL 305 HB -0.58 0.11 -0.00 -0.04 2.12 1.61 3hymB1 VAL 305 HG13 -0.33 0.07 0.03 -0.04 0.97 0.70 3hymB1 VAL 305 HG23 -0.53 -0.01 -0.07 -0.04 0.95 0.30 3hymB1 GLY 306 H -0.02 0.24 -0.86 -0.55 8.43 7.25 3hymB1 GLY 306 HA2 0.21 -0.02 0.51 -0.51 4.01 4.21 3hymB1 GLY 306 HA3 0.14 0.12 0.20 -0.51 4.01 3.97 3hymB1 CYS 307 H -0.19 0.69 -0.04 -0.55 8.50 8.41 3hymB1 CYS 307 HA -0.09 -0.02 0.43 -0.75 4.58 4.14 3hymB1 CYS 307 HB2 -0.34 0.15 0.16 -0.04 2.97 2.89 3hymB1 CYS 307 HB3 -0.22 -0.05 -0.05 -0.04 2.97 2.61 3hymB1 TYR 308 H -0.07 0.39 -0.50 -0.55 8.29 7.56 3hymB1 TYR 308 HA -0.17 0.04 0.44 -0.75 4.56 4.11 3hymB1 TYR 308 HB2 -0.25 -0.02 -0.06 -0.04 3.06 2.68 3hymB1 TYR 308 HB3 -0.47 0.18 0.09 -0.04 2.98 2.74 3hymB1 TYR 308 HD2 -0.61 0.00 -0.06 -0.04 7.15 6.44 3hymB1 TYR 308 HE2 -0.16 -0.01 -0.01 -0.04 6.85 6.62 3hymB1 TYR 309 H -0.11 0.42 -0.09 -0.55 8.29 7.96 3hymB1 TYR 309 HA -0.36 -0.05 0.39 -0.75 4.56 3.79 3hymB1 TYR 309 HB2 0.04 0.05 0.10 -0.04 3.06 3.21 3hymB1 TYR 309 HB3 -0.03 -0.11 0.07 -0.04 2.98 2.87 3hymB1 TYR 309 HD2 -0.12 0.00 -0.01 -0.04 7.15 6.98 3hymB1 TYR 309 HE2 -0.14 -0.02 -0.04 -0.04 6.85 6.61 3hymB1 LEU 310 H -0.05 0.24 -0.90 -0.55 8.37 7.12 3hymB1 LEU 310 HA 0.01 0.06 0.58 -0.75 4.35 4.25 3hymB1 LEU 310 HB2 -0.01 0.10 0.07 -0.04 1.64 1.76 3hymB1 LEU 310 HB3 0.02 -0.04 0.03 -0.04 1.64 1.61 3hymB1 LEU 310 HG 0.06 0.15 -0.18 -0.04 1.64 1.63 3hymB1 LEU 310 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.79 3hymB1 LEU 310 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 3hymB1 VAL 312 HA -0.10 -0.07 0.35 -0.75 4.13 3.56 3hymB1 VAL 312 HB -0.16 -0.07 0.07 -0.04 2.12 1.92 3hymB1 VAL 312 HG13 -0.48 0.02 0.12 -0.04 0.97 0.59 3hymB1 VAL 312 HG23 -0.20 -0.06 -0.09 -0.04 0.95 0.56 3hymB1 GLY 313 H -0.15 0.10 -0.01 -0.55 8.43 7.82 3hymB1 GLY 313 HA2 0.02 -0.10 0.32 -0.51 4.01 3.75 3hymB1 GLY 313 HA3 0.05 0.09 0.39 -0.51 4.01 4.03 3hymB1 HIS 314 H 0.07 0.10 0.07 -0.55 8.41 8.11 3hymB1 HIS 314 HA -0.04 0.25 0.39 -0.75 4.63 4.48 3hymB1 HIS 314 HB2 -0.03 0.14 0.17 -0.04 3.26 3.50 3hymB1 HIS 314 HB3 -0.03 -0.00 0.18 -0.04 3.20 3.31 3hymB1 HIS 314 HD2 -0.02 0.01 0.09 -0.04 6.97 7.01 3hymB1 HIS 314 HE1 -0.03 0.05 0.05 -0.04 7.75 7.78 3hymB1 LYS 315 H -0.06 0.17 -0.21 -0.55 8.42 7.77 3hymB1 LYS 315 HA -0.14 0.08 0.56 -0.75 4.32 4.06 3hymB1 ASN 316 H -0.40 0.84 -0.51 -0.55 8.53 7.91 3hymB1 ASN 316 HA -0.02 0.14 0.30 -0.75 4.76 4.43 3hymB1 ASN 316 HB2 -0.06 0.09 0.10 -0.04 2.88 2.96 3hymB1 ASN 316 HB3 -0.18 -0.05 0.09 -0.04 2.79 2.61 3hymB1 ASN 316 HD21 -0.09 0.09 0.02 -0.04 7.03 7.00 3hymB1 ASN 316 HD22 -0.06 -0.15 0.05 -0.04 7.74 7.54 3hymB1 GLU 317 H -0.12 0.14 -0.15 -0.55 8.60 7.92 3hymB1 GLU 317 HA -0.08 0.07 0.31 -0.75 4.29 3.83 3hymB1 GLU 317 HB2 -0.08 0.01 -0.05 -0.04 2.09 1.93 3hymB1 GLU 317 HB3 -0.09 0.03 0.03 -0.04 1.99 1.92 3hymB1 GLU 317 HG2 -0.07 0.03 0.03 -0.04 2.34 2.29 3hymB1 GLU 317 HG3 -0.09 0.01 0.05 -0.04 2.34 2.28 3hymB1 HIS 318 H 0.12 0.20 -0.39 -0.55 8.41 7.79 3hymB1 HIS 318 HA -0.18 0.03 0.43 -0.75 4.63 4.15 3hymB1 HIS 318 HB2 -0.24 0.33 0.20 -0.04 3.26 3.50 3hymB1 HIS 318 HB3 0.01 -0.00 -0.05 -0.04 3.20 3.12 3hymB1 HIS 318 HD2 -0.15 -0.10 0.00 -0.04 6.97 6.68 3hymB1 HIS 318 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.68 3hymB1 ALA 319 H 0.13 0.42 -0.05 -0.55 8.40 8.36 3hymB1 ALA 319 HA 0.38 0.00 0.33 -0.75 4.34 4.29 3hymB1 ALA 319 HB3 0.11 0.06 -0.01 -0.04 1.41 1.53 3hymB1 ARG 320 H -0.01 0.45 -0.15 -0.55 8.46 8.20 3hymB1 ARG 320 HA 0.08 0.01 0.32 -0.75 4.34 3.99 3hymB1 ARG 320 HB2 -0.18 0.08 0.06 -0.04 1.90 1.82 3hymB1 ARG 320 HB3 -0.08 0.07 -0.04 -0.04 1.80 1.71 3hymB1 ARG 320 HG2 -0.07 -0.04 -0.02 -0.04 1.67 1.49 3hymB1 ARG 320 HG3 -0.74 0.03 0.01 -0.04 1.67 0.93 3hymB1 ARG 320 HD2 -0.22 -0.01 -0.06 -0.04 3.22 2.88 3hymB1 ARG 320 HD3 -1.46 -0.03 -0.08 -0.04 3.22 1.61 3hymB1 ARG 321 H -0.04 0.37 -0.47 -0.55 8.46 7.76 3hymB1 ARG 321 HA -0.08 -0.01 0.44 -0.75 4.34 3.93 3hymB1 ARG 321 HB2 -0.19 0.15 0.18 -0.04 1.90 2.00 3hymB1 ARG 321 HB3 -0.40 0.10 0.13 -0.04 1.80 1.60 3hymB1 ARG 321 HG2 -0.25 -0.02 -0.01 -0.04 1.67 1.35 3hymB1 ARG 321 HG3 -0.16 -0.05 0.04 -0.04 1.67 1.46 3hymB1 ARG 321 HD2 -0.22 -0.04 -0.02 -0.04 3.22 2.90 3hymB1 ARG 321 HD3 -0.28 -0.01 -0.03 -0.04 3.22 2.86 3hymB1 TYR 322 H 0.12 0.56 -0.03 -0.55 8.29 8.39 3hymB1 TYR 322 HA 0.10 0.07 0.64 -0.75 4.56 4.61 3hymB1 TYR 322 HB2 0.21 0.09 0.09 -0.04 3.06 3.41 3hymB1 TYR 322 HB3 0.37 -0.02 -0.03 -0.04 2.98 3.26 3hymB1 TYR 322 HD2 0.42 0.00 -0.25 -0.04 7.15 7.28 3hymB1 TYR 322 HE2 0.14 -0.04 -0.08 -0.04 6.85 6.83 3hymB1 LEU 323 H 0.20 0.74 0.04 -0.55 8.37 8.81 3hymB1 LEU 323 HA 0.14 0.05 0.30 -0.75 4.35 4.09 3hymB1 LEU 323 HB2 0.23 0.05 0.01 -0.04 1.64 1.89 3hymB1 LEU 323 HB3 0.09 0.03 0.00 -0.04 1.64 1.73 3hymB1 LEU 323 HG 0.20 0.07 -0.04 -0.04 1.64 1.83 3hymB1 LEU 323 HD13 0.15 -0.05 -0.44 -0.04 0.93 0.55 3hymB1 LEU 323 HD23 0.26 0.01 -0.01 -0.04 0.89 1.11 3hymB1 SER 324 H -0.05 0.54 -0.24 -0.55 8.46 8.16 3hymB1 SER 324 HA -0.63 0.02 0.64 -0.75 4.49 3.76 3hymB1 SER 324 HB2 -0.25 -0.08 0.09 -0.04 3.95 3.67 3hymB1 SER 324 HB3 -0.11 0.14 0.13 -0.04 3.93 4.04 3hymB1 LYS 325 H -0.13 0.25 -0.66 -0.55 8.42 7.33 3hymB1 LYS 325 HA -0.27 0.05 0.43 -0.75 4.32 3.78 3hymB1 ALA 326 H -0.17 0.16 -0.74 -0.55 8.40 7.11 3hymB1 ALA 326 HA -0.12 0.16 0.70 -0.75 4.34 4.34 3hymB1 ALA 326 HB3 0.10 0.01 -0.04 -0.04 1.41 1.44 3hymB1 THR 327 H -0.36 0.31 -0.10 -0.55 8.28 7.58 3hymB1 THR 327 HA -0.26 0.11 0.35 -0.75 4.39 3.84 3hymB1 THR 327 HB -0.72 -0.02 0.03 -0.04 4.32 3.57 3hymB1 THR 327 HG23 -1.49 0.11 0.02 -0.04 1.22 -0.17 3hymB1 THR 328 H -0.22 0.62 -0.14 -0.55 8.28 7.99 3hymB1 THR 328 HA -0.04 0.04 0.53 -0.75 4.39 4.16 3hymB1 THR 328 HB -0.08 -0.04 0.16 -0.04 4.32 4.32 3hymB1 THR 328 HG23 -0.08 -0.00 0.03 -0.04 1.22 1.13 3hymB1 LEU 329 H -0.08 -0.09 -0.93 -0.55 8.37 6.72 3hymB1 LEU 329 HA -0.08 0.06 0.54 -0.75 4.35 4.11 3hymB1 LEU 329 HB2 -0.23 0.16 -0.23 -0.04 1.64 1.30 3hymB1 LEU 329 HB3 -0.15 0.04 -0.11 -0.04 1.64 1.38 3hymB1 LEU 329 HG -0.06 -0.04 0.08 -0.04 1.64 1.57 3hymB1 LEU 329 HD13 -0.13 -0.01 0.09 -0.04 0.93 0.83 3hymB1 LEU 329 HD23 -0.13 -0.00 -0.16 -0.04 0.89 0.56 3hymB1 GLU 330 H -0.04 0.13 -0.10 -0.55 8.60 8.04 3hymB1 GLU 330 HA 0.03 -0.01 0.27 -0.75 4.29 3.83 3hymB1 GLU 330 HB2 -0.02 0.29 0.37 -0.04 2.09 2.69 3hymB1 GLU 330 HB3 -0.02 -0.01 0.19 -0.04 1.99 2.11 3hymB1 GLU 330 HG2 0.13 -0.16 -0.05 -0.04 2.34 2.21 3hymB1 GLU 330 HG3 0.06 0.00 0.07 -0.04 2.34 2.43 3hymB1 LYS 331 H 0.09 0.14 0.18 -0.55 8.42 8.27 3hymB1 LYS 331 HA 0.27 0.09 0.42 -0.75 4.32 4.34 3hymB1 LYS 331 HB2 0.15 -0.04 0.08 -0.04 1.87 2.02 3hymB1 LYS 331 HB3 0.30 0.00 0.10 -0.04 1.79 2.15 3hymB1 LYS 331 HG2 0.09 0.13 0.18 -0.04 1.46 1.82 3hymB1 LYS 331 HG3 0.10 -0.04 0.04 -0.04 1.46 1.53 3hymB1 LYS 331 HD2 0.31 -0.02 -0.01 -0.04 1.69 1.92 3hymB1 LYS 331 HD3 0.27 -0.03 -0.17 -0.04 1.68 1.70 3hymB1 LYS 331 HE2 0.05 -0.01 -0.08 -0.04 2.99 2.90 3hymB1 LYS 331 HE3 0.09 -0.02 -0.03 -0.04 2.99 2.99 3hymB1 THR 332 H 0.15 0.02 -0.54 -0.55 8.28 7.36 3hymB1 THR 332 HA 0.17 0.17 0.59 -0.75 4.39 4.56 3hymB1 THR 332 HB 0.10 0.04 0.18 -0.04 4.32 4.60 3hymB1 THR 332 HG23 0.08 -0.01 -0.02 -0.04 1.22 1.23 3hymB1 TYR 333 H 0.27 0.59 -0.32 -0.55 8.29 8.27 3hymB1 TYR 333 HA 0.03 0.09 0.73 -0.75 4.56 4.65 3hymB1 TYR 333 HB2 0.00 0.05 0.16 -0.04 3.06 3.23 3hymB1 TYR 333 HB3 -0.06 0.02 0.15 -0.04 2.98 3.05 3hymB1 TYR 333 HD2 -0.06 0.03 -0.03 -0.04 7.15 7.04 3hymB1 TYR 333 HE2 -0.09 0.03 -0.10 -0.04 6.85 6.65 3hymB1 GLY 334 H -0.03 0.39 0.11 -0.55 8.43 8.36 3hymB1 GLY 334 HA2 0.26 0.04 0.25 -0.51 4.01 4.05 3hymB1 GLY 334 HA3 -0.00 0.15 0.37 -0.51 4.01 4.01 3hymB1 PRO 335 HA -0.30 0.05 0.33 -0.51 4.44 4.01 3hymB1 PRO 335 HB2 -1.59 0.01 -0.06 -0.04 2.28 0.61 3hymB1 PRO 335 HB3 -0.92 0.06 0.07 -0.04 2.02 1.19 3hymB1 PRO 335 HG2 -0.92 0.04 0.02 -0.04 2.03 1.14 3hymB1 PRO 335 HG3 -0.41 0.09 0.06 -0.04 2.03 1.73 3hymB1 PRO 335 HD2 -1.17 0.02 -0.27 -0.04 3.68 2.22 3hymB1 PRO 335 HD3 -0.37 0.17 0.13 -0.04 3.65 3.54 3hymB1 ALA 336 H -0.44 0.46 -0.38 -0.55 8.40 7.49 3hymB1 ALA 336 HA 0.11 0.06 0.54 -0.75 4.34 4.29 3hymB1 ALA 336 HB3 -0.04 0.06 0.02 -0.04 1.41 1.41 3hymB1 TRP 337 H 0.07 0.71 -0.09 -0.55 7.97 8.11 3hymB1 TRP 337 HA 0.11 0.06 0.65 -0.75 4.62 4.70 3hymB1 TRP 337 HB2 0.01 0.18 0.17 -0.04 3.23 3.54 3hymB1 TRP 337 HB3 0.08 0.06 0.08 -0.04 3.23 3.41 3hymB1 TRP 337 HD1 -0.00 -0.02 -0.25 -0.04 7.22 6.91 3hymB1 TRP 337 HE1 0.01 0.37 0.13 -0.04 10.20 10.67 3hymB1 TRP 337 HE3 0.21 -0.08 0.12 -0.04 7.59 7.80 3hymB1 TRP 337 HZ2 -0.03 -0.02 0.01 -0.04 7.44 7.36 3hymB1 TRP 337 HZ3 0.16 -0.01 -0.01 -0.04 7.13 7.23 3hymB1 TRP 337 HH2 -0.04 -0.02 -0.02 -0.04 7.19 7.07 3hymB1 ILE 338 H 0.13 0.33 -0.12 -0.55 8.25 8.04 3hymB1 ILE 338 HA 0.25 0.08 0.52 -0.75 4.18 4.26 3hymB1 ILE 338 HB 0.07 0.03 0.04 -0.04 1.89 1.99 3hymB1 ILE 338 HG12 -0.08 0.02 -0.09 -0.04 1.49 1.29 3hymB1 ILE 338 HG13 0.20 -0.03 -0.01 -0.04 1.21 1.32 3hymB1 ILE 338 HG23 -0.05 0.07 -0.13 -0.04 0.93 0.78 3hymB1 ILE 338 HD13 0.10 0.00 -0.16 -0.04 0.88 0.78 3hymB1 ALA 339 H 0.11 0.35 -0.14 -0.55 8.40 8.17 3hymB1 ALA 339 HA -0.07 0.10 0.48 -0.75 4.34 4.09 3hymB1 ALA 339 HB3 0.25 0.03 0.02 -0.04 1.41 1.66 3hymB1 TYR 340 H 0.22 0.26 -0.49 -0.55 8.29 7.72 3hymB1 TYR 340 HA -0.05 0.03 0.40 -0.75 4.56 4.19 3hymB1 TYR 340 HB2 -0.09 0.38 0.20 -0.04 3.06 3.51 3hymB1 TYR 340 HB3 0.19 0.05 0.16 -0.04 2.98 3.34 3hymB1 TYR 340 HD2 0.22 -0.00 -0.02 -0.04 7.15 7.30 3hymB1 TYR 340 HE2 0.20 0.08 0.00 -0.04 6.85 7.09 3hymB1 GLY 341 H 0.20 0.53 -0.12 -0.55 8.43 8.49 3hymB1 GLY 341 HA2 0.06 0.01 0.47 -0.51 4.01 4.04 3hymB1 GLY 341 HA3 -0.35 0.15 0.35 -0.51 4.01 3.64 3hymB1 HIS 342 H 0.14 0.52 -0.32 -0.55 8.41 8.21 3hymB1 HIS 342 HA 0.05 -0.03 0.34 -0.75 4.63 4.24 3hymB1 HIS 342 HB2 0.04 0.13 0.06 -0.04 3.26 3.44 3hymB1 HIS 342 HB3 -0.03 -0.01 0.00 -0.04 3.20 3.12 3hymB1 HIS 342 HD2 -0.03 0.00 -0.05 -0.04 6.97 6.86 3hymB1 HIS 342 HE1 -0.74 -0.03 -0.08 -0.04 7.75 6.85 3hymB1 SER 343 H -0.08 0.42 -0.81 -0.55 8.46 7.45 3hymB1 SER 343 HA -0.07 0.10 0.59 -0.75 4.49 4.35 3hymB1 SER 343 HB2 -0.19 -0.09 0.05 -0.04 3.95 3.68 3hymB1 SER 343 HB3 -0.13 0.13 0.07 -0.04 3.93 3.96 3hymB1 PHE 344 H -0.25 0.35 0.02 -0.55 8.34 7.91 3hymB1 PHE 344 HA -0.12 0.07 0.68 -0.75 4.62 4.50 3hymB1 PHE 344 HB2 -0.19 0.07 0.09 -0.04 3.15 3.08 3hymB1 PHE 344 HB3 -0.13 -0.07 -0.05 -0.04 3.06 2.76 3hymB1 PHE 344 HD2 -0.21 -0.01 -0.11 -0.04 7.28 6.91 3hymB1 PHE 344 HE2 -0.37 -0.00 -0.09 -0.04 7.38 6.88 3hymB1 PHE 344 HZ -0.11 -0.00 -0.07 -0.04 7.32 7.10 3hymB1 ALA 345 H 0.04 0.86 -0.00 -0.55 8.40 8.75 3hymB1 ALA 345 HA -0.01 -0.05 0.19 -0.75 4.34 3.72 3hymB1 ALA 345 HB3 0.11 0.01 0.00 -0.04 1.41 1.49 3hymB1 VAL 346 H -0.02 0.27 -0.54 -0.55 8.24 7.41 3hymB1 VAL 346 HA -0.03 0.15 0.83 -0.75 4.13 4.33 3hymB1 VAL 346 HB -0.03 -0.04 0.07 -0.04 2.12 2.08 3hymB1 VAL 346 HG13 -0.05 0.05 0.03 -0.04 0.97 0.96 3hymB1 VAL 346 HG23 -0.01 0.02 0.03 -0.04 0.95 0.95 3hymB1 GLU 347 H -0.02 0.26 -0.21 -0.55 8.60 8.08 3hymB1 GLU 347 HA -0.00 0.15 0.72 -0.75 4.29 4.40 3hymB1 GLU 347 HB2 0.01 0.07 0.19 -0.04 2.09 2.32 3hymB1 GLU 347 HB3 0.01 -0.07 0.18 -0.04 1.99 2.07 3hymB1 GLU 347 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 3hymB1 GLU 347 HG3 -0.00 -0.06 0.04 -0.04 2.34 2.28 3hymB1 SER 348 H -0.09 0.22 -0.46 -0.55 8.46 7.58 3hymB1 SER 348 HA -0.33 0.07 0.20 -0.75 4.49 3.68 3hymB1 SER 348 HB2 -0.05 0.06 0.19 -0.04 3.95 4.11 3hymB1 SER 348 HB3 -0.07 -0.06 0.11 -0.04 3.93 3.86 3hymB1 GLU 349 H -0.05 0.32 -0.31 -0.55 8.60 8.01 3hymB1 GLU 349 HA -0.06 0.11 0.40 -0.75 4.29 3.99 3hymB1 GLU 349 HB2 0.10 -0.08 0.16 -0.04 2.09 2.23 3hymB1 GLU 349 HB3 -0.04 -0.03 0.12 -0.04 1.99 2.00 3hymB1 GLU 349 HG2 0.02 0.10 -0.10 -0.04 2.34 2.32 3hymB1 GLU 349 HG3 0.09 0.05 -0.04 -0.04 2.34 2.40 3hymB1 HIS 350 H -0.22 0.68 0.10 -0.55 8.41 8.43 3hymB1 HIS 350 HA -0.01 -0.01 0.01 -0.75 4.63 3.87 3hymB1 HIS 350 HB2 -0.01 -0.03 0.07 -0.04 3.26 3.25 3hymB1 HIS 350 HB3 -0.01 0.04 -0.02 -0.04 3.20 3.17 3hymB1 HIS 350 HD2 0.02 -0.02 0.11 -0.04 6.97 7.02 3hymB1 HIS 350 HE1 0.05 0.00 -0.00 -0.04 7.75 7.76 3hymB1 ASP 351 H 0.00 0.07 -0.23 -0.55 8.40 7.69 3hymB1 ASP 351 HA -0.04 0.07 0.40 -0.75 4.63 4.32 3hymB1 ASP 351 HB2 -0.08 -0.04 0.07 -0.04 2.71 2.62 3hymB1 ASP 351 HB3 -0.08 0.02 -0.01 -0.04 2.70 2.59 3hymB1 GLN 352 H -0.25 0.46 -0.04 -0.55 8.47 8.10 3hymB1 GLN 352 HA -0.33 0.12 0.36 -0.75 4.36 3.75 3hymB1 GLN 352 HB2 -1.69 0.00 0.02 -0.04 2.15 0.44 3hymB1 GLN 352 HB3 -1.15 -0.01 0.03 -0.04 2.02 0.85 3hymB1 GLN 352 HG2 -0.29 -0.01 -0.06 -0.04 2.40 2.00 3hymB1 GLN 352 HG3 -0.30 0.00 0.07 -0.04 2.39 2.13 3hymB1 GLN 352 HE21 -0.06 -0.01 -0.02 -0.04 6.97 6.84 3hymB1 GLN 352 HE22 -0.46 0.01 -0.02 -0.04 7.69 7.18 3hymB1 ALA 353 H -0.19 0.27 -0.20 -0.55 8.40 7.73 3hymB1 ALA 353 HA -0.02 -0.01 0.51 -0.75 4.34 4.06 3hymB1 ALA 353 HB3 -0.07 0.00 -0.07 -0.04 1.41 1.23 3hymB1 ALA 355 HA 0.01 -0.09 0.35 -0.75 4.34 3.85 3hymB1 ALA 355 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 3hymB1 ALA 356 H -0.01 0.54 -0.92 -0.55 8.40 7.47 3hymB1 ALA 356 HA 0.15 -0.01 0.55 -0.75 4.34 4.28 3hymB1 ALA 356 HB3 0.32 0.07 0.22 -0.04 1.41 1.98 3hymB1 TYR 357 H -0.03 0.52 0.12 -0.55 8.29 8.35 3hymB1 TYR 357 HA 0.08 0.04 0.39 -0.75 4.56 4.31 3hymB1 TYR 357 HB2 -0.02 0.02 -0.05 -0.04 3.06 2.97 3hymB1 TYR 357 HB3 -0.06 0.08 0.01 -0.04 2.98 2.97 3hymB1 TYR 357 HD2 0.07 -0.01 -0.12 -0.04 7.15 7.05 3hymB1 TYR 357 HE2 0.13 0.09 -0.03 -0.04 6.85 6.99 3hymB1 PHE 358 H 0.27 0.21 -0.33 -0.55 8.34 7.94 3hymB1 PHE 358 HA 0.05 0.07 0.49 -0.75 4.62 4.47 3hymB1 PHE 358 HB2 -0.03 0.11 0.05 -0.04 3.15 3.23 3hymB1 PHE 358 HB3 -0.03 0.01 -0.05 -0.04 3.06 2.96 3hymB1 PHE 358 HD2 -0.00 0.03 -0.03 -0.04 7.28 7.24 3hymB1 PHE 358 HE2 -0.03 0.00 -0.05 -0.04 7.38 7.26 3hymB1 PHE 358 HZ 0.10 -0.02 -0.06 -0.04 7.32 7.29 3hymB1 THR 359 H -0.00 0.35 -0.26 -0.55 8.28 7.82 3hymB1 THR 359 HA -0.15 0.10 0.74 -0.75 4.39 4.33 3hymB1 THR 359 HB -0.88 -0.03 0.07 -0.04 4.32 3.44 3hymB1 THR 359 HG23 -0.45 0.06 0.05 -0.04 1.22 0.84 3hymB1 ALA 360 H 0.06 0.47 -0.09 -0.55 8.40 8.30 3hymB1 ALA 360 HA 0.09 0.01 0.54 -0.75 4.34 4.23 3hymB1 ALA 360 HB3 0.18 0.01 0.01 -0.04 1.41 1.57 3hymB1 ALA 361 H 0.04 0.34 -0.27 -0.55 8.40 7.96 3hymB1 ALA 361 HA 0.05 0.08 0.41 -0.75 4.34 4.12 3hymB1 ALA 361 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 3hymB1 GLN 362 H 0.02 0.16 -0.68 -0.55 8.47 7.43 3hymB1 GLN 362 HA 0.04 0.08 0.69 -0.75 4.36 4.42 3hymB1 GLN 362 HB2 -0.02 0.10 0.08 -0.04 2.15 2.28 3hymB1 GLN 362 HB3 0.01 -0.08 0.06 -0.04 2.02 1.97 3hymB1 GLN 362 HG2 0.03 0.30 0.16 -0.04 2.40 2.85 3hymB1 GLN 362 HG3 0.00 -0.09 0.08 -0.04 2.39 2.34 3hymB1 GLN 362 HE21 0.16 -0.09 -0.03 -0.04 6.97 6.96 3hymB1 GLN 362 HE22 0.19 0.26 0.05 -0.04 7.69 8.15 3hymB1 LEU 363 H 0.02 0.19 -0.13 -0.55 8.37 7.90 3hymB1 LEU 363 HA 0.04 0.09 0.41 -0.75 4.35 4.14 3hymB1 LEU 363 HB2 0.07 0.00 0.21 -0.04 1.64 1.89 3hymB1 LEU 363 HB3 0.06 -0.09 0.17 -0.04 1.64 1.75 3hymB1 LEU 363 HG -0.00 0.06 0.03 -0.04 1.64 1.68 3hymB1 LEU 363 HD13 0.11 -0.03 -0.11 -0.04 0.93 0.86 3hymB1 LEU 363 HD23 0.07 0.03 0.04 -0.04 0.89 0.99 3hymB1 LYS 365 HA 0.06 0.05 0.29 -0.75 4.32 3.96 3hymB1 LYS 365 HB2 0.04 -0.04 0.02 -0.04 1.87 1.84 3hymB1 LYS 365 HB3 0.04 -0.09 0.03 -0.04 1.79 1.73 3hymB1 LYS 365 HG2 0.04 -0.02 0.13 -0.04 1.46 1.57 3hymB1 LYS 365 HG3 0.04 0.13 0.01 -0.04 1.46 1.60 3hymB1 LYS 365 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 3hymB1 LYS 365 HD3 0.03 -0.10 0.03 -0.04 1.68 1.60 3hymB1 LYS 365 HE2 0.04 -0.03 0.10 -0.04 2.99 3.05 3hymB1 LYS 365 HE3 0.03 0.24 0.19 -0.04 2.99 3.40 3hymB1 GLY 366 H 0.06 0.15 0.07 -0.55 8.43 8.15 3hymB1 GLY 366 HA2 0.05 -0.01 0.36 -0.51 4.01 3.89 3hymB1 GLY 366 HA3 0.04 0.10 0.60 -0.51 4.01 4.25 3hymB1 CYS 367 H 0.10 0.26 -0.82 -0.55 8.50 7.49 3hymB1 CYS 367 HA 0.32 0.06 0.60 -0.75 4.58 4.80 3hymB1 CYS 367 HB2 0.21 0.07 -0.00 -0.04 2.97 3.21 3hymB1 CYS 367 HB3 0.12 0.07 -0.04 -0.04 2.97 3.09 3hymB1 HIS 368 H 0.36 0.11 0.17 -0.55 8.41 8.50 3hymB1 HIS 368 HA 0.10 0.19 0.46 -0.75 4.63 4.63 3hymB1 HIS 368 HB2 0.10 -0.00 0.17 -0.04 3.26 3.49 3hymB1 HIS 368 HB3 0.14 0.03 0.07 -0.04 3.20 3.40 3hymB1 HIS 368 HD2 0.05 -0.01 -0.12 -0.04 6.97 6.84 3hymB1 HIS 368 HE1 0.26 0.01 0.12 -0.04 7.75 8.09 3hymB1 LEU 369 H -0.27 -0.01 -0.07 -0.55 8.37 7.48 3hymB1 LEU 369 HA -0.24 0.08 0.30 -0.75 4.35 3.74 3hymB1 LEU 369 HB2 -0.02 0.01 0.01 -0.04 1.64 1.61 3hymB1 LEU 369 HB3 0.12 -0.00 -0.06 -0.04 1.64 1.65 3hymB1 LEU 369 HG -0.57 -0.09 0.07 -0.04 1.64 1.01 3hymB1 LEU 369 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 3hymB1 LEU 369 HD23 -0.17 0.02 -0.02 -0.04 0.89 0.68 3hymB1 PRO 370 HA -0.01 0.00 0.22 -0.51 4.44 4.15 3hymB1 PRO 370 HB2 0.01 0.08 -0.01 -0.04 2.28 2.31 3hymB1 PRO 370 HB3 0.06 0.06 0.02 -0.04 2.02 2.12 3hymB1 PRO 370 HG2 0.06 0.17 -0.21 -0.04 2.03 2.01 3hymB1 PRO 370 HG3 0.07 -0.04 -0.14 -0.04 2.03 1.89 3hymB1 PRO 370 HD2 0.04 0.29 -0.50 -0.04 3.68 3.47 3hymB1 PRO 370 HD3 0.02 -0.03 -0.09 -0.04 3.65 3.52 3hymB1 LEU 372 HA 0.12 -0.08 0.27 -0.75 4.35 3.91 3hymB1 LEU 372 HB2 0.03 0.03 0.06 -0.04 1.64 1.72 3hymB1 LEU 372 HB3 -0.46 0.10 0.04 -0.04 1.64 1.28 3hymB1 LEU 372 HG -0.32 -0.06 -0.15 -0.04 1.64 1.06 3hymB1 LEU 372 HD13 0.13 -0.00 0.08 -0.04 0.93 1.10 3hymB1 LEU 372 HD23 -0.13 0.05 -0.20 -0.04 0.89 0.57 3hymB1 TYR 373 H -0.22 0.50 -1.21 -0.55 8.29 6.81 3hymB1 TYR 373 HA -0.09 0.08 0.73 -0.75 4.56 4.52 3hymB1 TYR 373 HB2 -0.92 0.10 0.04 -0.04 3.06 2.25 3hymB1 TYR 373 HB3 -0.92 -0.09 0.02 -0.04 2.98 1.95 3hymB1 TYR 373 HD2 -0.08 -0.02 -0.11 -0.04 7.15 6.89 3hymB1 TYR 373 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.71 3hymB1 ILE 374 H -0.23 0.51 0.32 -0.55 8.25 8.30 3hymB1 ILE 374 HA -0.12 0.10 0.62 -0.75 4.18 4.03 3hymB1 ILE 374 HB -0.75 -0.03 -0.08 -0.04 1.89 0.99 3hymB1 ILE 374 HG12 -0.34 0.46 0.09 -0.04 1.49 1.67 3hymB1 ILE 374 HG13 -0.76 -0.08 -0.11 -0.04 1.21 0.22 3hymB1 ILE 374 HG23 -0.41 0.01 -0.10 -0.04 0.93 0.39 3hymB1 ILE 374 HD13 -0.84 -0.02 -0.13 -0.04 0.88 -0.15 3hymB1 GLY 375 H -0.23 0.20 -0.26 -0.55 8.43 7.59 3hymB1 GLY 375 HA2 -0.12 0.06 0.38 -0.51 4.01 3.81 3hymB1 GLY 375 HA3 -0.57 0.12 0.21 -0.51 4.01 3.26 3hymB1 LEU 376 H -0.02 0.43 -0.21 -0.55 8.37 8.02 3hymB1 LEU 376 HA 0.30 0.03 0.45 -0.75 4.35 4.38 3hymB1 LEU 376 HB2 0.34 0.06 0.13 -0.04 1.64 2.13 3hymB1 LEU 376 HB3 0.20 0.09 0.20 -0.04 1.64 2.09 3hymB1 LEU 376 HG 0.18 0.01 -0.53 -0.04 1.64 1.26 3hymB1 LEU 376 HD13 0.20 -0.03 -0.01 -0.04 0.93 1.05 3hymB1 LEU 376 HD23 0.23 0.01 -0.02 -0.04 0.89 1.07 3hymB1 GLU 377 H 0.07 0.56 -0.16 -0.55 8.60 8.53 3hymB1 GLU 377 HA 0.11 0.01 0.40 -0.75 4.29 4.05 3hymB1 GLU 377 HB2 -0.02 0.10 0.12 -0.04 2.09 2.25 3hymB1 GLU 377 HB3 0.04 -0.03 0.00 -0.04 1.99 1.96 3hymB1 GLU 377 HG2 0.27 0.11 0.11 -0.04 2.34 2.79 3hymB1 GLU 377 HG3 0.35 -0.06 0.00 -0.04 2.34 2.59 3hymB1 TYR 378 H -0.01 0.39 -0.64 -0.55 8.29 7.47 3hymB1 TYR 378 HA -0.02 0.05 0.54 -0.75 4.56 4.37 3hymB1 TYR 378 HB2 -0.13 0.27 0.13 -0.04 3.06 3.29 3hymB1 TYR 378 HB3 -0.04 -0.09 -0.12 -0.04 2.98 2.69 3hymB1 TYR 378 HD2 -0.15 -0.03 -0.15 -0.04 7.15 6.79 3hymB1 TYR 378 HE2 -0.19 -0.02 -0.09 -0.04 6.85 6.52 3hymB1 GLY 379 H 0.08 0.60 0.03 -0.55 8.43 8.60 3hymB1 GLY 379 HA2 0.08 -0.12 0.24 -0.51 4.01 3.70 3hymB1 GLY 379 HA3 0.12 0.09 0.30 -0.51 4.01 4.01 3hymB1 LEU 380 H 0.07 0.61 -0.21 -0.55 8.37 8.29 3hymB1 LEU 380 HA 0.05 0.03 0.34 -0.75 4.35 4.02 3hymB1 LEU 380 HB2 -0.10 0.10 0.02 -0.04 1.64 1.62 3hymB1 LEU 380 HB3 -0.02 -0.03 0.04 -0.04 1.64 1.59 3hymB1 LEU 380 HG 0.12 0.18 -0.11 -0.04 1.64 1.78 3hymB1 LEU 380 HD13 0.26 -0.01 -0.02 -0.04 0.93 1.11 3hymB1 LEU 380 HD23 0.12 -0.02 -0.05 -0.04 0.89 0.90 3hymB1 THR 381 H -0.00 0.28 -0.61 -0.55 8.28 7.40 3hymB1 THR 381 HA -0.07 0.16 0.65 -0.75 4.39 4.36 3hymB1 THR 381 HB -0.02 -0.08 0.17 -0.04 4.32 4.35 3hymB1 THR 381 HG23 -0.24 0.00 -0.01 -0.04 1.22 0.93 3hymB1 ASN 382 H 0.03 0.42 -0.35 -0.55 8.53 8.08 3hymB1 ASN 382 HA 0.02 0.05 0.30 -0.75 4.76 4.38 3hymB1 ASN 382 HB2 0.01 0.28 0.39 -0.04 2.88 3.53 3hymB1 ASN 382 HB3 0.01 -0.11 0.24 -0.04 2.79 2.89 3hymB1 ASN 382 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 3hymB1 ASN 382 HD22 0.01 0.03 -0.06 -0.04 7.74 7.68 3hymB1 ASN 383 H 0.07 0.65 -0.18 -0.55 8.53 8.52 3hymB1 ASN 383 HA -0.01 0.16 0.79 -0.75 4.76 4.94 3hymB1 ASN 383 HB2 0.22 0.18 0.09 -0.04 2.88 3.34 3hymB1 ASN 383 HB3 -0.18 -0.22 0.17 -0.04 2.79 2.52 3hymB1 ASN 383 HD21 0.10 0.01 -0.05 -0.04 7.03 7.05 3hymB1 ASN 383 HD22 0.16 0.09 -0.09 -0.04 7.74 7.87 3hymB1 SER 384 H 0.01 0.44 -0.58 -0.55 8.46 7.78 3hymB1 SER 384 HA 0.02 0.06 0.27 -0.75 4.49 4.09 3hymB1 SER 384 HB2 0.01 0.01 -0.01 -0.04 3.95 3.91 3hymB1 SER 384 HB3 0.02 0.08 0.04 -0.04 3.93 4.03 3hymB1 LYS 385 H -0.04 0.09 -0.48 -0.55 8.42 7.44 3hymB1 LYS 385 HA -0.02 0.19 0.72 -0.75 4.32 4.46 3hymB1 LYS 385 HB2 -0.03 0.03 0.02 -0.04 1.87 1.84 3hymB1 LYS 385 HB3 -0.05 0.02 -0.00 -0.04 1.79 1.71 3hymB1 LYS 385 HG2 -0.04 0.00 -0.05 -0.04 1.46 1.33 3hymB1 LYS 385 HG3 -0.02 0.01 0.07 -0.04 1.46 1.48 3hymB1 LYS 385 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 3hymB1 LYS 385 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.60 3hymB1 LYS 385 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 3hymB1 LYS 385 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 3hymB1 LEU 386 H -0.15 0.18 -0.04 -0.55 8.37 7.81 3hymB1 LEU 386 HA -0.09 0.13 0.72 -0.75 4.35 4.36 3hymB1 LEU 386 HB2 -0.73 0.06 0.09 -0.04 1.64 1.02 3hymB1 LEU 386 HB3 -0.88 0.03 0.03 -0.04 1.64 0.78 3hymB1 LEU 386 HG -0.18 -0.07 -0.04 -0.04 1.64 1.30 3hymB1 LEU 386 HD13 -0.31 0.02 -0.01 -0.04 0.93 0.59 3hymB1 LEU 386 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.82 3hymB1 ALA 387 H -0.09 0.46 -0.14 -0.55 8.40 8.09 3hymB1 ALA 387 HA -0.14 0.09 0.60 -0.75 4.34 4.14 3hymB1 ALA 387 HB3 -0.04 0.00 -0.05 -0.04 1.41 1.28 3hymB1 GLU 388 H -0.02 0.23 -0.40 -0.55 8.60 7.85 3hymB1 GLU 388 HA 0.12 0.06 0.37 -0.75 4.29 4.08 3hymB1 GLU 388 HB2 0.03 0.21 0.16 -0.04 2.09 2.45 3hymB1 GLU 388 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 3hymB1 GLU 388 HG2 0.08 -0.03 0.06 -0.04 2.34 2.41 3hymB1 GLU 388 HG3 0.05 0.01 0.02 -0.04 2.34 2.37 3hymB1 ARG 389 H -0.02 0.17 -0.48 -0.55 8.46 7.58 3hymB1 ARG 389 HA -0.07 0.06 0.38 -0.75 4.34 3.96 3hymB1 ARG 389 HB2 -0.09 0.10 0.11 -0.04 1.90 1.98 3hymB1 ARG 389 HB3 -0.37 0.01 -0.05 -0.04 1.80 1.34 3hymB1 ARG 389 HG2 -0.09 -0.02 0.03 -0.04 1.67 1.54 3hymB1 ARG 389 HG3 -0.07 0.18 0.11 -0.04 1.67 1.86 3hymB1 ARG 389 HD2 -0.09 -0.01 0.02 -0.04 3.22 3.10 3hymB1 ARG 389 HD3 -0.16 -0.00 -0.01 -0.04 3.22 3.01 3hymB1 PHE 390 H 0.19 0.34 -0.21 -0.55 8.34 8.11 3hymB1 PHE 390 HA -0.02 0.09 0.44 -0.75 4.62 4.37 3hymB1 PHE 390 HB2 -0.18 -0.00 0.05 -0.04 3.15 2.97 3hymB1 PHE 390 HB3 -0.08 0.05 -0.03 -0.04 3.06 2.96 3hymB1 PHE 390 HD2 -0.05 0.26 0.00 -0.04 7.28 7.45 3hymB1 PHE 390 HE2 -0.00 -0.00 -0.05 -0.04 7.38 7.29 3hymB1 PHE 390 HZ 0.26 -0.00 -0.06 -0.04 7.32 7.48 3hymB1 PHE 391 H -0.03 0.35 -0.26 -0.55 8.34 7.85 3hymB1 PHE 391 HA -0.00 0.13 0.61 -0.75 4.62 4.61 3hymB1 PHE 391 HB2 -0.06 0.06 0.11 -0.04 3.15 3.22 3hymB1 PHE 391 HB3 -0.15 -0.02 -0.01 -0.04 3.06 2.83 3hymB1 PHE 391 HD2 -0.07 -0.02 -0.05 -0.04 7.28 7.11 3hymB1 PHE 391 HE2 -0.04 0.07 -0.02 -0.04 7.38 7.34 3hymB1 PHE 391 HZ 0.00 -0.02 -0.11 -0.04 7.32 7.15 3hymB1 SER 392 H 0.10 0.42 -0.20 -0.55 8.46 8.23 3hymB1 SER 392 HA 0.08 0.08 0.54 -0.75 4.49 4.44 3hymB1 SER 392 HB2 0.04 -0.03 0.03 -0.04 3.95 3.94 3hymB1 SER 392 HB3 0.07 -0.03 0.07 -0.04 3.93 4.00 3hymB1 GLN 393 H 0.01 0.32 -0.19 -0.55 8.47 8.06 3hymB1 GLN 393 HA -0.00 0.07 0.57 -0.75 4.36 4.25 3hymB1 GLN 393 HB2 -0.03 0.03 0.12 -0.04 2.15 2.22 3hymB1 GLN 393 HB3 -0.01 0.01 -0.05 -0.04 2.02 1.93 3hymB1 GLN 393 HG2 -0.08 -0.04 0.01 -0.04 2.40 2.25 3hymB1 GLN 393 HG3 -0.16 0.22 0.05 -0.04 2.39 2.45 3hymB1 GLN 393 HE21 -0.50 -0.03 -0.08 -0.04 6.97 6.31 3hymB1 GLN 393 HE22 -0.43 -0.01 -0.13 -0.04 7.69 7.08 3hymB1 ALA 394 H 0.11 0.43 -0.24 -0.55 8.40 8.14 3hymB1 ALA 394 HA 0.14 0.03 0.46 -0.75 4.34 4.22 3hymB1 ALA 394 HB3 0.19 0.04 0.16 -0.04 1.41 1.76 3hymB1 LEU 395 H 0.06 0.21 -0.45 -0.55 8.37 7.65 3hymB1 LEU 395 HA -0.00 0.15 0.47 -0.75 4.35 4.22 3hymB1 LEU 395 HB2 0.07 0.01 0.14 -0.04 1.64 1.82 3hymB1 LEU 395 HB3 0.08 -0.07 0.01 -0.04 1.64 1.62 3hymB1 LEU 395 HG 0.03 0.09 0.05 -0.04 1.64 1.76 3hymB1 LEU 395 HD13 0.05 -0.05 -0.13 -0.04 0.93 0.76 3hymB1 LEU 395 HD23 0.12 -0.01 0.08 -0.04 0.89 1.04 3hymB1 SER 396 H 0.03 0.33 -0.44 -0.55 8.46 7.83 3hymB1 SER 396 HA 0.01 0.08 0.65 -0.75 4.49 4.48 3hymB1 SER 396 HB2 0.01 -0.07 0.22 -0.04 3.95 4.07 3hymB1 SER 396 HB3 0.01 -0.07 0.09 -0.04 3.93 3.93 3hymB1 ILE 397 H -0.03 0.15 -1.09 -0.55 8.25 6.73 3hymB1 ILE 397 HA -0.00 0.09 0.62 -0.75 4.18 4.13 3hymB1 ILE 397 HB 0.00 -0.02 0.08 -0.04 1.89 1.91 3hymB1 ILE 397 HG12 0.04 -0.02 0.01 -0.04 1.49 1.48 3hymB1 ILE 397 HG13 0.04 0.14 -0.59 -0.04 1.21 0.77 3hymB1 ILE 397 HG23 0.10 -0.01 -0.06 -0.04 0.93 0.92 3hymB1 ILE 397 HD13 0.12 -0.02 -0.17 -0.04 0.88 0.78 3hymB1 ALA 398 H -0.23 0.47 0.06 -0.55 8.40 8.16 3hymB1 ALA 398 HA -0.09 0.16 0.87 -0.75 4.34 4.52 3hymB1 ALA 398 HB3 -0.44 0.03 0.14 -0.04 1.41 1.10 3hymB1 PRO 399 HA 0.00 0.07 0.60 -0.51 4.44 4.60 3hymB1 PRO 399 HB2 -0.01 -0.06 -0.03 -0.04 2.28 2.14 3hymB1 PRO 399 HB3 0.01 0.01 0.14 -0.04 2.02 2.15 3hymB1 PRO 399 HG2 -0.02 -0.05 0.02 -0.04 2.03 1.95 3hymB1 PRO 399 HG3 -0.01 0.15 0.08 -0.04 2.03 2.21 3hymB1 PRO 399 HD2 -0.04 0.00 0.10 -0.04 3.68 3.71 3hymB1 PRO 399 HD3 -0.04 0.36 -0.62 -0.04 3.65 3.31 3hymB1 GLU 400 H -0.04 0.12 -0.29 -0.55 8.60 7.84 3hymB1 GLU 400 HA -0.03 0.13 0.56 -0.75 4.29 4.20 3hymB1 GLU 400 HB2 -0.05 0.02 0.07 -0.04 2.09 2.10 3hymB1 GLU 400 HB3 -0.05 0.02 0.18 -0.04 1.99 2.10 3hymB1 GLU 400 HG2 -0.03 -0.01 -0.01 -0.04 2.34 2.25 3hymB1 GLU 400 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.28 3hymB1 ASP 401 H -0.04 0.32 -0.67 -0.55 8.40 7.47 3hymB1 ASP 401 HA -0.12 0.25 0.81 -0.75 4.63 4.82 3hymB1 ASP 401 HB2 -0.07 0.10 0.11 -0.04 2.71 2.81 3hymB1 ASP 401 HB3 -0.03 0.04 0.20 -0.04 2.70 2.86 3hymB1 PRO 402 HA -0.02 0.06 0.47 -0.51 4.44 4.44 3hymB1 PRO 402 HB2 -0.55 0.01 0.01 -0.04 2.28 1.71 3hymB1 PRO 402 HB3 -0.16 0.14 0.16 -0.04 2.02 2.11 3hymB1 PRO 402 HG2 -0.36 0.11 -0.03 -0.04 2.03 1.71 3hymB1 PRO 402 HG3 -0.18 -0.02 -0.10 -0.04 2.03 1.69 3hymB1 PRO 402 HD2 -0.42 0.07 0.16 -0.04 3.68 3.44 3hymB1 PRO 402 HD3 -0.20 0.57 0.29 -0.04 3.65 4.27 3hymB1 PHE 403 H -0.21 0.14 -0.22 -0.55 8.34 7.49 3hymB1 PHE 403 HA 0.05 0.09 0.59 -0.75 4.62 4.60 3hymB1 PHE 403 HB2 0.03 0.03 -0.02 -0.04 3.15 3.15 3hymB1 PHE 403 HB3 0.02 -0.01 0.05 -0.04 3.06 3.07 3hymB1 PHE 403 HD2 0.02 0.01 -0.06 -0.04 7.28 7.21 3hymB1 PHE 403 HE2 0.05 -0.00 -0.02 -0.04 7.38 7.36 3hymB1 PHE 403 HZ -0.02 0.09 -0.00 -0.04 7.32 7.35 3hymB1 VAL 404 H 0.07 0.25 -0.47 -0.55 8.24 7.54 3hymB1 VAL 404 HA -0.01 0.08 0.45 -0.75 4.13 3.90 3hymB1 VAL 404 HB 0.02 0.35 0.17 -0.04 2.12 2.62 3hymB1 VAL 404 HG13 -0.05 -0.03 0.04 -0.04 0.97 0.90 3hymB1 VAL 404 HG23 0.07 0.01 -0.02 -0.04 0.95 0.97 3hymB1 HIS 406 HA 0.30 -0.10 0.33 -0.75 4.63 4.40 3hymB1 HIS 406 HB2 0.25 0.21 0.19 -0.04 3.26 3.87 3hymB1 HIS 406 HB3 0.20 0.06 0.05 -0.04 3.20 3.47 3hymB1 HIS 406 HD2 0.22 0.01 0.05 -0.04 6.97 7.20 3hymB1 HIS 406 HE1 0.02 0.03 -0.07 -0.04 7.75 7.68 3hymB1 GLU 407 H 0.11 0.55 -0.42 -0.55 8.60 8.30 3hymB1 GLU 407 HA 0.15 -0.03 0.39 -0.75 4.29 4.05 3hymB1 GLU 407 HB2 -0.08 0.05 0.03 -0.04 2.09 2.05 3hymB1 GLU 407 HB3 0.14 -0.08 0.13 -0.04 1.99 2.14 3hymB1 GLU 407 HG2 0.08 0.55 0.13 -0.04 2.34 3.06 3hymB1 GLU 407 HG3 0.06 -0.02 0.03 -0.04 2.34 2.38 3hymB1 VAL 408 H -0.48 0.35 -0.15 -0.55 8.24 7.41 3hymB1 VAL 408 HA -1.01 0.11 0.69 -0.75 4.13 3.17 3hymB1 VAL 408 HB -1.27 0.03 -0.05 -0.04 2.12 0.79 3hymB1 VAL 408 HG13 -1.42 -0.02 -0.18 -0.04 0.97 -0.69 3hymB1 VAL 408 HG23 -1.27 0.11 0.01 -0.04 0.95 -0.24 3hymB1 GLY 409 H -0.42 0.27 -0.05 -0.55 8.43 7.68 3hymB1 GLY 409 HA2 -0.29 0.08 0.61 -0.51 4.01 3.89 3hymB1 GLY 409 HA3 -0.67 0.07 0.34 -0.51 4.01 3.23 3hymB1 VAL 410 H -0.11 0.64 -0.05 -0.55 8.24 8.17 3hymB1 VAL 410 HA 0.23 -0.00 0.36 -0.75 4.13 3.96 3hymB1 VAL 410 HB 0.06 -0.05 0.14 -0.04 2.12 2.23 3hymB1 VAL 410 HG13 0.12 0.01 -0.20 -0.04 0.97 0.86 3hymB1 VAL 410 HG23 0.10 0.03 -0.05 -0.04 0.95 0.99 3hymB1 VAL 411 H -0.05 0.30 -0.54 -0.55 8.24 7.41 3hymB1 VAL 411 HA 0.13 0.08 0.49 -0.75 4.13 4.07 3hymB1 VAL 411 HB 0.14 0.09 0.12 -0.04 2.12 2.42 3hymB1 VAL 411 HG13 0.15 -0.02 -0.08 -0.04 0.97 0.98 3hymB1 VAL 411 HG23 0.31 0.13 0.08 -0.04 0.95 1.43 3hymB1 ALA 412 H -0.07 0.58 -0.11 -0.55 8.40 8.25 3hymB1 ALA 412 HA 0.00 -0.01 0.38 -0.75 4.34 3.95 3hymB1 ALA 412 HB3 -0.02 0.02 0.04 -0.04 1.41 1.40 3hymB1 PHE 413 H 0.17 0.78 -0.23 -0.55 8.34 8.51 3hymB1 PHE 413 HA 0.17 -0.10 0.14 -0.75 4.62 4.07 3hymB1 PHE 413 HB2 0.16 -0.04 0.01 -0.04 3.15 3.24 3hymB1 PHE 413 HB3 0.14 0.24 0.03 -0.04 3.06 3.44 3hymB1 PHE 413 HD2 0.26 0.01 -0.24 -0.04 7.28 7.27 3hymB1 PHE 413 HE2 0.16 0.02 -0.20 -0.04 7.38 7.33 3hymB1 PHE 413 HZ 0.19 0.01 -0.08 -0.04 7.32 7.40 3hymB1 GLN 414 H 0.25 0.35 -0.40 -0.55 8.47 8.13 3hymB1 GLN 414 HA 0.18 0.03 0.46 -0.75 4.36 4.28 3hymB1 GLN 414 HB2 0.12 0.13 0.10 -0.04 2.15 2.47 3hymB1 GLN 414 HB3 0.11 -0.02 0.04 -0.04 2.02 2.11 3hymB1 GLN 414 HG2 0.29 -0.07 0.00 -0.04 2.40 2.58 3hymB1 GLN 414 HG3 0.23 0.21 0.07 -0.04 2.39 2.86 3hymB1 GLN 414 HE21 0.11 -0.01 -0.01 -0.04 6.97 7.01 3hymB1 GLN 414 HE22 0.13 -0.03 -0.03 -0.04 7.69 7.72 3hymB1 ASN 415 H 0.00 0.44 -0.23 -0.55 8.53 8.21 3hymB1 ASN 415 HA -0.05 0.08 0.54 -0.75 4.76 4.57 3hymB1 ASN 415 HB2 -0.06 0.08 0.15 -0.04 2.88 3.01 3hymB1 ASN 415 HB3 -0.07 -0.08 0.13 -0.04 2.79 2.73 3hymB1 ASN 415 HD21 0.03 -0.07 -0.07 -0.04 7.03 6.88 3hymB1 ASN 415 HD22 -0.00 -0.05 -0.02 -0.04 7.74 7.63 3hymB1 GLY 416 H -0.26 0.41 -0.61 -0.55 8.43 7.41 3hymB1 GLY 416 HA2 -0.85 0.07 0.28 -0.51 4.01 3.00 3hymB1 GLY 416 HA3 -0.54 0.12 0.61 -0.51 4.01 3.69 3hymB1 GLU 417 H -0.30 0.35 -0.34 -0.55 8.60 7.76 3hymB1 GLU 417 HA -0.32 0.12 0.59 -0.75 4.29 3.93 3hymB1 GLU 417 HB2 -0.10 0.13 0.05 -0.04 2.09 2.13 3hymB1 GLU 417 HB3 -0.06 -0.18 0.08 -0.04 1.99 1.79 3hymB1 GLU 417 HG2 -0.09 -0.04 -0.03 -0.04 2.34 2.13 3hymB1 GLU 417 HG3 -0.18 0.10 -0.19 -0.04 2.34 2.04 3hymB1 TRP 418 H -0.66 0.55 -0.24 -0.55 7.97 7.07 3hymB1 TRP 418 HA 0.02 0.05 0.24 -0.75 4.62 4.17 3hymB1 TRP 418 HB2 -0.01 0.01 0.01 -0.04 3.23 3.19 3hymB1 TRP 418 HB3 0.04 0.01 -0.02 -0.04 3.23 3.21 3hymB1 TRP 418 HD1 -0.65 -0.06 -0.05 -0.04 7.22 6.42 3hymB1 TRP 418 HE1 -0.56 0.07 0.02 -0.04 10.20 9.68 3hymB1 TRP 418 HE3 -0.03 -0.09 0.01 -0.04 7.59 7.45 3hymB1 TRP 418 HZ2 -0.07 -0.01 0.05 -0.04 7.44 7.36 3hymB1 TRP 418 HZ3 -0.01 -0.03 0.06 -0.04 7.13 7.10 3hymB1 TRP 418 HH2 -0.01 -0.03 0.06 -0.04 7.19 7.17 3hymB1 LYS 419 H 0.13 0.17 -0.21 -0.55 8.42 7.96 3hymB1 LYS 419 HA 0.12 0.09 0.34 -0.75 4.32 4.11 3hymB1 THR 420 H 0.05 0.22 -0.26 -0.55 8.28 7.73 3hymB1 THR 420 HA 0.04 0.08 0.53 -0.75 4.39 4.28 3hymB1 THR 420 HB 0.15 -0.00 0.11 -0.04 4.32 4.53 3hymB1 THR 420 HG23 0.03 -0.00 -0.03 -0.04 1.22 1.17 3hymB1 ALA 421 H 0.10 0.35 -0.53 -0.55 8.40 7.78 3hymB1 ALA 421 HA -0.13 0.04 0.78 -0.75 4.34 4.27 3hymB1 ALA 421 HB3 0.14 0.05 0.04 -0.04 1.41 1.60 3hymB1 GLU 422 H 0.11 0.53 -0.03 -0.55 8.60 8.66 3hymB1 GLU 422 HA 0.16 0.00 0.31 -0.75 4.29 4.00 3hymB1 GLU 422 HB2 0.13 0.01 0.09 -0.04 2.09 2.28 3hymB1 GLU 422 HB3 0.07 0.21 0.14 -0.04 1.99 2.38 3hymB1 GLU 422 HG2 0.07 -0.03 -0.17 -0.04 2.34 2.17 3hymB1 GLU 422 HG3 0.11 -0.04 0.05 -0.04 2.34 2.42 3hymB1 LYS 423 H 0.00 0.16 -0.47 -0.55 8.42 7.56 3hymB1 LYS 423 HA -0.05 0.10 0.48 -0.75 4.32 4.10 3hymB1 LYS 423 HB2 -0.20 0.01 0.03 -0.04 1.87 1.67 3hymB1 LYS 423 HB3 -0.08 0.03 0.03 -0.04 1.79 1.73 3hymB1 LYS 423 HG2 -0.08 -0.03 0.06 -0.04 1.46 1.37 3hymB1 LYS 423 HG3 -0.19 0.05 0.01 -0.04 1.46 1.28 3hymB1 LYS 423 HD2 -0.23 -0.01 -0.03 -0.04 1.69 1.37 3hymB1 LYS 423 HD3 -0.32 0.02 -0.03 -0.04 1.68 1.31 3hymB1 LYS 423 HE2 -0.96 0.02 -0.44 -0.04 2.99 1.57 3hymB1 LYS 423 HE3 -0.45 -0.03 -0.11 -0.04 2.99 2.36 3hymB1 TRP 424 H 0.06 0.29 -0.16 -0.55 7.97 7.62 3hymB1 TRP 424 HA -0.06 0.11 0.60 -0.75 4.62 4.51 3hymB1 TRP 424 HB2 -0.32 0.08 0.20 -0.04 3.23 3.15 3hymB1 TRP 424 HB3 -0.19 -0.04 -0.01 -0.04 3.23 2.94 3hymB1 TRP 424 HD1 -0.12 0.33 0.09 -0.04 7.22 7.48 3hymB1 TRP 424 HE1 -0.05 -0.01 -0.05 -0.04 10.20 10.05 3hymB1 TRP 424 HE3 -0.06 -0.00 -0.03 -0.04 7.59 7.46 3hymB1 TRP 424 HZ2 -0.03 -0.01 -0.05 -0.04 7.44 7.32 3hymB1 TRP 424 HZ3 -0.04 0.08 -0.04 -0.04 7.13 7.08 3hymB1 TRP 424 HH2 -0.03 0.04 -0.04 -0.04 7.19 7.12 3hymB1 PHE 425 H -0.01 0.48 -0.12 -0.55 8.34 8.14 3hymB1 PHE 425 HA 0.05 0.10 0.49 -0.75 4.62 4.50 3hymB1 PHE 425 HB2 -0.01 0.08 0.06 -0.04 3.15 3.24 3hymB1 PHE 425 HB3 -0.07 -0.03 -0.04 -0.04 3.06 2.88 3hymB1 PHE 425 HD2 -0.07 0.01 -0.10 -0.04 7.28 7.08 3hymB1 PHE 425 HE2 -0.28 0.11 -0.09 -0.04 7.38 7.08 3hymB1 PHE 425 HZ -0.20 0.03 -0.21 -0.04 7.32 6.89 3hymB1 LEU 426 H 0.12 0.39 -0.21 -0.55 8.37 8.13 3hymB1 LEU 426 HA 0.07 0.04 0.48 -0.75 4.35 4.19 3hymB1 LEU 426 HB2 0.02 0.10 0.16 -0.04 1.64 1.88 3hymB1 LEU 426 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.57 3hymB1 LEU 426 HG 0.08 0.18 0.14 -0.04 1.64 1.99 3hymB1 LEU 426 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 3hymB1 LEU 426 HD23 0.10 -0.02 0.02 -0.04 0.89 0.95 3hymB1 ASP 427 H 0.02 0.41 -0.24 -0.55 8.40 8.04 3hymB1 ASP 427 HA -0.02 -0.00 0.45 -0.75 4.63 4.31 3hymB1 ASP 427 HB2 -0.10 0.15 0.22 -0.04 2.71 2.95 3hymB1 ASP 427 HB3 -0.03 0.04 -0.04 -0.04 2.70 2.63 3hymB1 ALA 428 H 0.15 0.43 -0.24 -0.55 8.40 8.20 3hymB1 ALA 428 HA 0.07 0.07 0.52 -0.75 4.34 4.24 3hymB1 ALA 428 HB3 0.22 0.06 0.20 -0.04 1.41 1.85 3hymB1 LEU 429 H 0.07 0.26 -0.62 -0.55 8.37 7.53 3hymB1 LEU 429 HA 0.03 0.10 0.65 -0.75 4.35 4.37 3hymB1 LEU 429 HB2 0.08 0.15 0.11 -0.04 1.64 1.94 3hymB1 LEU 429 HB3 0.06 0.13 0.16 -0.04 1.64 1.94 3hymB1 LEU 429 HG 0.06 -0.04 -0.08 -0.04 1.64 1.54 3hymB1 LEU 429 HD13 0.10 -0.02 0.02 -0.04 0.93 0.99 3hymB1 LEU 429 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.89 3hymB1 GLU 430 H 0.01 0.46 0.06 -0.55 8.60 8.59 3hymB1 GLU 430 HA -0.01 -0.02 0.55 -0.75 4.29 4.05 3hymB1 GLU 430 HB2 -0.01 0.11 0.17 -0.04 2.09 2.31 3hymB1 GLU 430 HB3 -0.02 -0.01 -0.01 -0.04 1.99 1.91 3hymB1 GLU 430 HG2 0.00 -0.05 0.06 -0.04 2.34 2.32 3hymB1 GLU 430 HG3 0.00 0.07 0.05 -0.04 2.34 2.42 3hymB1 LYS 431 H -0.03 0.35 -0.30 -0.55 8.42 7.88 3hymB1 LYS 431 HA -0.06 0.01 0.47 -0.75 4.32 3.99 3hymB1 ILE 432 H -0.08 0.21 -0.36 -0.55 8.25 7.47 3hymB1 ILE 432 HA -0.21 0.12 0.61 -0.75 4.18 3.94 3hymB1 LYS 433 H -0.06 0.75 -0.14 -0.55 8.42 8.41 3hymB1 LYS 433 HA -0.06 -0.04 0.31 -0.75 4.32 3.78 3hymB1 ALA 434 H -0.02 0.06 0.13 -0.55 8.40 8.02 3hymB1 ALA 434 HA -0.02 -0.02 0.21 -0.75 4.34 3.75 3hymB1 ALA 434 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.46 3hymB1 ILE 435 H -0.05 0.27 -0.28 -0.55 8.25 7.64 3hymB1 ILE 435 HA -0.04 -0.02 0.41 -0.75 4.18 3.79 3hymB1 GLY 436 H -0.09 0.40 0.13 -0.55 8.43 8.32 3hymB1 GLY 436 HA2 -0.07 -0.04 0.39 -0.51 4.01 3.78 3hymB1 GLY 436 HA3 -0.13 0.06 0.44 -0.51 4.01 3.87 3hymB1 ASN 437 H -0.06 0.56 -1.18 -0.55 8.53 7.31 3hymB1 ASN 437 HA -0.07 -0.05 0.34 -0.75 4.76 4.23 3hymB1 GLU 438 H -0.05 -0.33 0.33 -0.55 8.60 8.00 3hymB1 GLU 438 HA -0.01 0.03 0.36 -0.75 4.29 3.91 3hymB1 VAL 439 H -0.04 -0.09 0.24 -0.55 8.24 7.80 3hymB1 VAL 439 HA -0.03 0.01 0.41 -0.75 4.13 3.77 3hymB1 THR 440 H -0.12 0.13 0.04 -0.55 8.28 7.79 3hymB1 THR 440 HA 0.00 0.13 0.43 -0.75 4.39 4.20 3hymB1 VAL 441 H -0.01 -0.07 -1.19 -0.55 8.24 6.42 3hymB1 VAL 441 HA 0.39 -0.01 0.10 -0.75 4.13 3.86 3hymB1 ASP 442 H 0.10 0.08 -0.63 -0.55 8.40 7.41 3hymB1 ASP 442 HA 0.12 -0.02 0.51 -0.75 4.63 4.48 3hymB1 LYS 443 H 0.07 0.06 0.20 -0.55 8.42 8.20 3hymB1 LYS 443 HA 0.04 -0.06 0.35 -0.75 4.32 3.90 3hymB1 TRP 444 H 0.20 0.30 -0.25 -0.55 7.97 7.67 3hymB1 TRP 444 HA -0.03 -0.00 0.79 -0.75 4.62 4.62 3hymB1 TRP 444 HB2 0.02 0.14 -0.31 -0.04 3.23 3.05 3hymB1 TRP 444 HB3 0.04 0.14 -0.35 -0.04 3.23 3.03 3hymB1 TRP 444 HD1 -0.02 0.08 0.02 -0.04 7.22 7.25 3hymB1 TRP 444 HE1 0.06 -0.08 -0.05 -0.04 10.20 10.08 3hymB1 TRP 444 HE3 0.03 0.16 -0.31 -0.04 7.59 7.43 3hymB1 TRP 444 HZ2 0.04 -0.10 -0.15 -0.04 7.44 7.19 3hymB1 TRP 444 HZ3 0.02 -0.01 -0.08 -0.04 7.13 7.02 3hymB1 TRP 444 HH2 0.02 -0.05 -0.09 -0.04 7.19 7.03 3hymB1 GLU 445 H -1.76 0.06 0.16 -0.55 8.60 6.51 3hymB1 GLU 445 HA -1.56 0.06 0.35 -0.75 4.29 2.39 3hymB1 GLU 445 HB2 -0.29 0.22 0.19 -0.04 2.09 2.17 3hymB1 GLU 445 HB3 -0.38 -0.03 -0.19 -0.04 1.99 1.35 3hymB1 GLU 445 HG2 -0.44 -0.14 -0.19 -0.04 2.34 1.53 3hymB1 GLU 445 HG3 -0.23 0.10 0.13 -0.04 2.34 2.29 3hymB1 PRO 446 HA -0.33 0.03 0.20 -0.51 4.44 3.84 3hymB1 PRO 446 HB2 -0.09 -0.22 0.24 -0.04 2.28 2.17 3hymB1 PRO 446 HB3 -0.15 0.07 0.08 -0.04 2.02 1.99 3hymB1 PRO 446 HG2 -0.23 0.16 0.12 -0.04 2.03 2.03 3hymB1 PRO 446 HG3 -0.28 0.10 0.12 -0.04 2.03 1.92 3hymB1 PRO 446 HD2 -1.72 0.26 0.17 -0.04 3.68 2.35 3hymB1 PRO 446 HD3 -0.72 0.30 0.27 -0.04 3.65 3.46 3hymB1 LEU 447 H 0.11 0.21 0.07 -0.55 8.37 8.20 3hymB1 LEU 447 HA -0.08 0.02 0.40 -0.75 4.35 3.94 3hymB1 LEU 447 HB2 0.74 0.06 0.04 -0.04 1.64 2.44 3hymB1 LEU 447 HB3 0.63 -0.01 -0.03 -0.04 1.64 2.19 3hymB1 LEU 447 HG 0.14 -0.02 -0.14 -0.04 1.64 1.58 3hymB1 LEU 447 HD13 0.09 0.01 0.07 -0.04 0.93 1.06 3hymB1 LEU 447 HD23 0.28 0.02 -0.13 -0.04 0.89 1.02 3hymB1 LEU 448 H -0.09 0.26 -0.12 -0.55 8.37 7.87 3hymB1 LEU 448 HA -0.17 -0.05 0.46 -0.75 4.35 3.83 3hymB1 LEU 448 HB2 -0.10 0.09 0.14 -0.04 1.64 1.73 3hymB1 LEU 448 HB3 0.03 0.10 0.08 -0.04 1.64 1.81 3hymB1 LEU 448 HG 0.21 0.03 0.03 -0.04 1.64 1.87 3hymB1 LEU 448 HD13 0.13 0.00 -0.09 -0.04 0.93 0.93 3hymB1 LEU 448 HD23 0.15 -0.03 -0.02 -0.04 0.89 0.94 3hymB1 ASN 449 H -0.18 0.56 0.16 -0.55 8.53 8.53 3hymB1 ASN 449 HA 0.09 0.00 0.46 -0.75 4.76 4.56 3hymB1 ASN 449 HB2 -0.03 -0.02 0.06 -0.04 2.88 2.86 3hymB1 ASN 449 HB3 -0.15 0.07 0.08 -0.04 2.79 2.75 3hymB1 ASN 449 HD21 0.16 0.00 -0.14 -0.04 7.03 7.01 3hymB1 ASN 449 HD22 0.08 -0.03 -0.09 -0.04 7.74 7.66 3hymB1 ASN 450 H -0.27 0.26 -0.53 -0.55 8.53 7.44 3hymB1 ASN 450 HA -0.36 0.02 0.24 -0.75 4.76 3.90 3hymB1 ASN 450 HB2 -0.89 0.22 0.11 -0.04 2.88 2.29 3hymB1 ASN 450 HB3 -1.16 -0.03 -0.07 -0.04 2.79 1.49 3hymB1 ASN 450 HD21 -0.12 0.02 -0.07 -0.04 7.03 6.82 3hymB1 ASN 450 HD22 -0.40 0.01 -0.06 -0.04 7.74 7.25 3hymB1 LEU 451 H -0.47 0.69 0.02 -0.55 8.37 8.07 3hymB1 LEU 451 HA -0.13 -0.05 0.38 -0.75 4.35 3.80 3hymB1 LEU 451 HB2 -0.87 0.14 0.14 -0.04 1.64 1.01 3hymB1 LEU 451 HB3 -1.47 -0.04 -0.02 -0.04 1.64 0.07 3hymB1 LEU 451 HG -0.36 0.01 -0.01 -0.04 1.64 1.24 3hymB1 LEU 451 HD13 -0.41 0.01 -0.13 -0.04 0.93 0.36 3hymB1 LEU 451 HD23 -0.08 -0.03 -0.07 -0.04 0.89 0.67 3hymB1 GLY 452 H -0.25 0.54 -0.40 -0.55 8.43 7.78 3hymB1 GLY 452 HA2 -0.03 -0.00 0.42 -0.51 4.01 3.89 3hymB1 GLY 452 HA3 -0.81 0.08 0.22 -0.51 4.01 2.99 3hymB1 HIS 453 H 0.15 0.49 -0.23 -0.55 8.41 8.27 3hymB1 HIS 453 HA 0.13 0.02 0.46 -0.75 4.63 4.49 3hymB1 HIS 453 HB2 -0.14 0.23 0.15 -0.04 3.26 3.46 3hymB1 HIS 453 HB3 0.03 -0.04 -0.04 -0.04 3.20 3.10 3hymB1 HIS 453 HD2 0.06 0.00 -0.04 -0.04 6.97 6.96 3hymB1 HIS 453 HE1 -0.03 -0.06 -0.11 -0.04 7.75 7.51 3hymB1 VAL 454 H 0.16 0.41 -0.18 -0.55 8.24 8.08 3hymB1 VAL 454 HA 0.36 0.03 0.36 -0.75 4.13 4.13 3hymB1 VAL 454 HB 0.18 0.04 0.09 -0.04 2.12 2.39 3hymB1 VAL 454 HG13 0.31 -0.04 -0.05 -0.04 0.97 1.15 3hymB1 VAL 454 HG23 0.38 0.02 -0.00 -0.04 0.95 1.31 3hymB1 CYS 455 H 0.10 0.55 -0.09 -0.55 8.50 8.52 3hymB1 CYS 455 HA 0.02 0.01 0.23 -0.75 4.58 4.08 3hymB1 CYS 455 HB2 0.06 0.04 -0.08 -0.04 2.97 2.95 3hymB1 CYS 455 HB3 0.01 -0.04 -0.09 -0.04 2.97 2.81 3hymB1 ARG 456 H 0.02 0.47 -0.32 -0.55 8.46 8.07 3hymB1 ARG 456 HA 0.01 -0.04 0.42 -0.75 4.34 3.97 3hymB1 ARG 456 HB2 0.02 -0.00 0.07 -0.04 1.90 1.95 3hymB1 ARG 456 HB3 0.00 0.13 0.10 -0.04 1.80 1.99 3hymB1 ARG 456 HG2 -0.01 0.03 -0.30 -0.04 1.67 1.35 3hymB1 ARG 456 HG3 0.07 -0.04 0.01 -0.04 1.67 1.66 3hymB1 ARG 456 HD2 -0.05 0.01 -0.10 -0.04 3.22 3.05 3hymB1 ARG 456 HD3 -0.10 -0.03 -0.08 -0.04 3.22 2.98 3hymB1 LYS 457 H -0.10 0.51 -0.23 -0.55 8.42 8.06 3hymB1 LYS 457 HA -0.49 0.03 0.41 -0.75 4.32 3.52 3hymB1 LYS 457 HB2 -0.35 0.17 0.26 -0.04 1.87 1.91 3hymB1 LYS 457 HB3 -1.79 -0.11 0.03 -0.04 1.79 -0.11 3hymB1 LYS 457 HG2 -0.11 0.10 0.08 -0.04 1.46 1.49 3hymB1 LYS 457 HG3 -0.46 -0.06 0.00 -0.04 1.46 0.90 3hymB1 LYS 457 HD2 -1.44 -0.03 0.05 -0.04 1.69 0.23 3hymB1 LYS 457 HD3 -0.53 -0.00 0.04 -0.04 1.68 1.15 3hymB1 LYS 457 HE2 0.10 -0.00 -0.01 -0.04 2.99 3.03 3hymB1 LYS 457 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 3hymB1 LEU 458 H -0.14 0.49 -0.16 -0.55 8.37 8.02 3hymB1 LEU 458 HA -0.05 0.10 0.63 -0.75 4.35 4.28 3hymB1 LEU 458 HB2 -0.03 -0.04 0.05 -0.04 1.64 1.57 3hymB1 LEU 458 HB3 -0.01 -0.04 0.15 -0.04 1.64 1.71 3hymB1 LEU 458 HG 0.09 0.16 -0.17 -0.04 1.64 1.68 3hymB1 LEU 458 HD13 0.09 -0.01 -0.08 -0.04 0.93 0.89 3hymB1 LEU 458 HD23 0.21 -0.03 -0.19 -0.04 0.89 0.84 3hymB1 LYS 459 H -0.29 0.47 -0.76 -0.55 8.42 7.28 3hymB1 LYS 459 HA -0.98 0.10 0.36 -0.75 4.32 3.05 3hymB1 LYS 459 HB2 -0.20 0.07 -0.28 -0.04 1.87 1.43 3hymB1 LYS 459 HB3 -0.35 -0.08 0.23 -0.04 1.79 1.55 3hymB1 LYS 459 HG2 -0.10 -0.02 0.09 -0.04 1.46 1.39 3hymB1 LYS 459 HG3 -0.18 0.12 0.06 -0.04 1.46 1.42 3hymB1 LYS 459 HD2 -0.06 -0.00 -0.09 -0.04 1.69 1.50 3hymB1 LYS 459 HD3 -0.03 -0.05 0.00 -0.04 1.68 1.56 3hymB1 LYS 459 HE2 0.03 -0.02 0.03 -0.04 2.99 2.98 3hymB1 LYS 459 HE3 -0.03 0.08 0.04 -0.04 2.99 3.04 3hymB1 LYS 460 H -0.24 0.48 -0.63 -0.55 8.42 7.48 3hymB1 LYS 460 HA -0.18 0.12 0.65 -0.75 4.32 4.16 3hymB1 LYS 460 HB2 -0.07 0.04 0.09 -0.04 1.87 1.89 3hymB1 LYS 460 HB3 -0.05 -0.21 0.17 -0.04 1.79 1.65 3hymB1 LYS 460 HG2 -0.05 -0.04 0.04 -0.04 1.46 1.36 3hymB1 LYS 460 HG3 -0.07 0.23 -0.03 -0.04 1.46 1.55 3hymB1 LYS 460 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 3hymB1 LYS 460 HD3 0.01 -0.07 0.00 -0.04 1.68 1.59 3hymB1 LYS 460 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 3hymB1 LYS 460 HE3 -0.00 0.05 0.00 -0.04 2.99 3.00 3hymB1 TYR 461 H -0.72 0.47 -0.70 -0.55 8.29 6.79 3hymB1 TYR 461 HA -0.10 0.01 0.12 -0.75 4.56 3.84 3hymB1 TYR 461 HB2 -0.09 -0.01 0.01 -0.04 3.06 2.93 3hymB1 TYR 461 HB3 -0.13 0.02 -0.02 -0.04 2.98 2.81 3hymB1 TYR 461 HD2 -0.11 -0.08 0.05 -0.04 7.15 6.97 3hymB1 TYR 461 HE2 -0.11 0.03 0.09 -0.04 6.85 6.82 3hymB1 ALA 462 H 0.01 0.12 -0.43 -0.55 8.40 7.56 3hymB1 ALA 462 HA -0.02 0.07 0.27 -0.75 4.34 3.91 3hymB1 ALA 462 HB3 -0.02 0.01 0.03 -0.04 1.41 1.40 3hymB1 GLU 463 H -0.05 0.28 -0.08 -0.55 8.60 8.20 3hymB1 GLU 463 HA -0.13 0.06 0.52 -0.75 4.29 3.99 3hymB1 GLU 463 HB2 -0.06 -0.03 0.08 -0.04 2.09 2.04 3hymB1 GLU 463 HB3 -0.04 0.06 0.03 -0.04 1.99 2.00 3hymB1 GLU 463 HG2 -0.17 -0.01 -0.02 -0.04 2.34 2.10 3hymB1 GLU 463 HG3 -0.15 -0.01 0.06 -0.04 2.34 2.20 3hymB1 ALA 464 H -0.04 0.45 -0.40 -0.55 8.40 7.86 3hymB1 ALA 464 HA 0.03 0.00 0.37 -0.75 4.34 3.99 3hymB1 ALA 464 HB3 0.01 0.04 -0.10 -0.04 1.41 1.32 3hymB1 LEU 465 H -0.06 0.51 0.00 -0.55 8.37 8.27 3hymB1 LEU 465 HA -0.04 -0.01 0.32 -0.75 4.35 3.86 3hymB1 LEU 465 HB2 -0.10 0.12 0.07 -0.04 1.64 1.70 3hymB1 LEU 465 HB3 -0.11 -0.03 -0.01 -0.04 1.64 1.45 3hymB1 LEU 465 HG -0.17 0.04 0.09 -0.04 1.64 1.57 3hymB1 LEU 465 HD13 -0.17 0.01 -0.04 -0.04 0.93 0.69 3hymB1 LEU 465 HD23 -0.45 -0.01 0.04 -0.04 0.89 0.43 3hymB1 ASP 466 H -0.14 0.23 -0.62 -0.55 8.40 7.32 3hymB1 ASP 466 HA -0.10 -0.02 0.29 -0.75 4.63 4.05 3hymB1 ASP 466 HB2 -0.45 0.09 0.06 -0.04 2.71 2.37 3hymB1 ASP 466 HB3 -0.19 -0.06 0.07 -0.04 2.70 2.47 3hymB1 TYR 467 H -0.22 0.57 -0.03 -0.55 8.29 8.06 3hymB1 TYR 467 HA -0.08 -0.01 0.40 -0.75 4.56 4.13 3hymB1 TYR 467 HB2 -0.29 0.07 0.09 -0.04 3.06 2.89 3hymB1 TYR 467 HB3 -0.20 0.23 0.09 -0.04 2.98 3.05 3hymB1 TYR 467 HD2 -0.07 0.01 -0.12 -0.04 7.15 6.93 3hymB1 TYR 467 HE2 -0.00 -0.02 -0.05 -0.04 6.85 6.74 3hymB1 HIS 468 H -0.07 0.40 -0.19 -0.55 8.41 8.00 3hymB1 HIS 468 HA -0.02 0.05 0.60 -0.75 4.63 4.51 3hymB1 HIS 468 HB2 -0.08 0.12 0.08 -0.04 3.26 3.34 3hymB1 HIS 468 HB3 -0.08 0.01 0.01 -0.04 3.20 3.10 3hymB1 HIS 468 HD2 -0.10 0.01 -0.22 -0.04 6.97 6.61 3hymB1 HIS 468 HE1 0.12 0.11 -0.03 -0.04 7.75 7.90 3hymB1 ARG 469 H 0.02 0.53 -0.05 -0.55 8.46 8.40 3hymB1 ARG 469 HA 0.00 0.03 0.42 -0.75 4.34 4.04 3hymB1 ARG 469 HB2 -0.00 -0.02 0.08 -0.04 1.90 1.92 3hymB1 ARG 469 HB3 -0.02 0.24 0.20 -0.04 1.80 2.18 3hymB1 ARG 469 HG2 0.01 -0.02 -0.35 -0.04 1.67 1.26 3hymB1 ARG 469 HG3 0.01 -0.03 -0.02 -0.04 1.67 1.60 3hymB1 ARG 469 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 3hymB1 ARG 469 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3hymB1 GLN 470 H 0.02 0.41 -0.21 -0.55 8.47 8.14 3hymB1 GLN 470 HA 0.03 0.03 0.43 -0.75 4.36 4.09 3hymB1 GLN 470 HB2 0.08 0.10 0.10 -0.04 2.15 2.38 3hymB1 GLN 470 HB3 0.08 -0.02 0.03 -0.04 2.02 2.07 3hymB1 GLN 470 HG2 0.04 -0.02 0.03 -0.04 2.40 2.41 3hymB1 GLN 470 HG3 0.01 0.03 0.03 -0.04 2.39 2.42 3hymB1 GLN 470 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.93 3hymB1 GLN 470 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 3hymB1 ALA 471 H 0.02 0.29 -0.45 -0.55 8.40 7.72 3hymB1 ALA 471 HA -0.07 0.07 0.52 -0.75 4.34 4.11 3hymB1 ALA 471 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 3hymB1 LEU 472 H -0.03 0.37 -0.44 -0.55 8.37 7.72 3hymB1 LEU 472 HA -0.07 0.18 0.55 -0.75 4.35 4.26 3hymB1 LEU 472 HB2 -0.07 0.18 0.15 -0.04 1.64 1.86 3hymB1 LEU 472 HB3 -0.07 -0.02 -0.09 -0.04 1.64 1.42 3hymB1 LEU 472 HG -0.25 -0.05 -0.08 -0.04 1.64 1.22 3hymB1 LEU 472 HD13 -0.55 -0.01 -0.09 -0.04 0.93 0.24 3hymB1 LEU 472 HD23 -0.25 0.08 0.05 -0.04 0.89 0.73 3hymB1 VAL 473 H -0.00 0.34 -0.01 -0.55 8.24 8.01 3hymB1 VAL 473 HA 0.02 0.02 0.45 -0.75 4.13 3.87 3hymB1 VAL 473 HB 0.03 0.08 0.17 -0.04 2.12 2.35 3hymB1 VAL 473 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 3hymB1 VAL 473 HG23 0.02 -0.00 0.04 -0.04 0.95 0.97 3hymB1 LEU 474 H 0.01 0.21 -0.52 -0.55 8.37 7.51 3hymB1 LEU 474 HA 0.05 0.04 0.44 -0.75 4.35 4.13 3hymB1 LEU 474 HB2 -0.05 0.03 0.14 -0.04 1.64 1.72 3hymB1 LEU 474 HB3 0.01 0.07 0.10 -0.04 1.64 1.79 3hymB1 LEU 474 HG 0.07 0.24 0.11 -0.04 1.64 2.02 3hymB1 LEU 474 HD13 0.24 -0.01 0.03 -0.04 0.93 1.15 3hymB1 LEU 474 HD23 0.12 -0.02 -0.06 -0.04 0.89 0.89 3hymB1 ILE 475 H -0.03 0.25 -0.30 -0.55 8.25 7.62 3hymB1 ILE 475 HA -0.01 0.21 0.82 -0.75 4.18 4.45 3hymB1 ILE 475 HB -0.07 0.05 0.22 -0.04 1.89 2.05 3hymB1 ILE 475 HG12 -0.03 0.08 0.04 -0.04 1.49 1.54 3hymB1 ILE 475 HG13 -0.06 0.04 -0.42 -0.04 1.21 0.73 3hymB1 ILE 475 HG23 -0.02 -0.09 0.02 -0.04 0.93 0.80 3hymB1 ILE 475 HD13 -0.10 -0.03 -0.07 -0.04 0.88 0.64 3hymB1 PRO 476 HA 0.02 0.05 0.39 -0.51 4.44 4.39 3hymB1 PRO 476 HB2 0.04 -0.05 0.11 -0.04 2.28 2.33 3hymB1 PRO 476 HB3 0.04 -0.04 0.12 -0.04 2.02 2.10 3hymB1 PRO 476 HG2 0.02 -0.05 0.03 -0.04 2.03 2.00 3hymB1 PRO 476 HG3 0.02 0.21 0.04 -0.04 2.03 2.26 3hymB1 PRO 476 HD2 0.02 0.02 0.04 -0.04 3.68 3.71 3hymB1 PRO 476 HD3 0.01 0.27 -0.60 -0.04 3.65 3.29 3hymB1 GLN 477 H 0.04 0.17 -0.60 -0.55 8.47 7.53 3hymB1 GLN 477 HA 0.14 0.17 0.60 -0.75 4.36 4.52 3hymB1 GLN 477 HB2 0.04 -0.01 0.13 -0.04 2.15 2.27 3hymB1 GLN 477 HB3 0.04 0.05 -0.24 -0.04 2.02 1.82 3hymB1 GLN 477 HG2 0.03 -0.04 -0.26 -0.04 2.40 2.09 3hymB1 GLN 477 HG3 0.01 -0.00 -0.04 -0.04 2.39 2.32 3hymB1 GLN 477 HE21 -0.00 0.06 -0.04 -0.04 6.97 6.94 3hymB1 GLN 477 HE22 -0.00 -0.03 -0.08 -0.04 7.69 7.54 3hymB1 ASN 478 H 0.05 0.41 0.20 -0.55 8.53 8.64 3hymB1 ASN 478 HA 0.04 0.08 0.69 -0.75 4.76 4.82 3hymB1 ASN 478 HB2 -0.02 0.24 0.24 -0.04 2.88 3.29 3hymB1 ASN 478 HB3 -0.03 -0.09 0.13 -0.04 2.79 2.76 3hymB1 ASN 478 HD21 -0.07 0.00 0.02 -0.04 7.03 6.94 3hymB1 ASN 478 HD22 -0.07 0.14 0.05 -0.04 7.74 7.81 3hymB1 ALA 479 H 0.07 0.17 0.25 -0.55 8.40 8.35 3hymB1 ALA 479 HA 0.28 0.24 0.64 -0.75 4.34 4.75 3hymB1 ALA 479 HB3 0.07 0.06 0.14 -0.04 1.41 1.64 3hymB1 SER 480 H 0.04 0.11 0.07 -0.55 8.46 8.13 3hymB1 SER 480 HA 0.04 0.12 0.50 -0.75 4.49 4.39 3hymB1 SER 480 HB2 -0.00 0.05 0.03 -0.04 3.95 3.99 3hymB1 SER 480 HB3 0.00 0.05 0.11 -0.04 3.93 4.05 3hymB1 THR 481 H -0.01 0.13 -0.33 -0.55 8.28 7.52 3hymB1 THR 481 HA -0.18 0.08 0.41 -0.75 4.39 3.94 3hymB1 THR 481 HB -0.12 0.04 0.01 -0.04 4.32 4.21 3hymB1 THR 481 HG23 -0.04 -0.00 -0.05 -0.04 1.22 1.08 3hymB1 TYR 482 H 0.14 0.18 -0.46 -0.55 8.29 7.60 3hymB1 TYR 482 HA 0.15 0.07 0.51 -0.75 4.56 4.54 3hymB1 TYR 482 HB2 0.07 0.07 0.17 -0.04 3.06 3.33 3hymB1 TYR 482 HB3 0.11 0.12 -0.08 -0.04 2.98 3.09 3hymB1 TYR 482 HD2 0.06 0.05 0.09 -0.04 7.15 7.31 3hymB1 TYR 482 HE2 -0.03 -0.05 -0.10 -0.04 6.85 6.63 3hymB1 SER 483 H 0.17 0.37 -0.14 -0.55 8.46 8.31 3hymB1 SER 483 HA 0.35 0.11 0.49 -0.75 4.49 4.70 3hymB1 SER 483 HB2 0.27 0.01 0.09 -0.04 3.95 4.27 3hymB1 SER 483 HB3 0.12 0.07 0.17 -0.04 3.93 4.25 3hymB1 ALA 484 H -0.08 0.36 -0.31 -0.55 8.40 7.83 3hymB1 ALA 484 HA -0.10 0.07 0.43 -0.75 4.34 3.99 3hymB1 ALA 484 HB3 -0.58 0.03 0.04 -0.04 1.41 0.86 3hymB1 ILE 485 H -0.18 0.35 -0.35 -0.55 8.25 7.52 3hymB1 ILE 485 HA -0.27 0.04 0.50 -0.75 4.18 3.69 3hymB1 ILE 485 HB -0.18 0.13 0.12 -0.04 1.89 1.92 3hymB1 ILE 485 HG12 -0.11 -0.08 0.00 -0.04 1.49 1.26 3hymB1 ILE 485 HG13 -0.24 0.09 0.05 -0.04 1.21 1.06 3hymB1 ILE 485 HG23 -0.69 -0.02 -0.12 -0.04 0.93 0.06 3hymB1 ILE 485 HD13 -0.05 -0.02 -0.14 -0.04 0.88 0.62 3hymB1 GLY 486 H -0.18 0.44 -0.23 -0.55 8.43 7.91 3hymB1 GLY 486 HA2 -0.28 0.04 0.55 -0.51 4.01 3.80 3hymB1 GLY 486 HA3 -0.82 0.11 0.23 -0.51 4.01 3.03 3hymB1 TYR 487 H 0.01 0.29 -0.49 -0.55 8.29 7.55 3hymB1 TYR 487 HA 0.27 0.08 0.42 -0.75 4.56 4.57 3hymB1 TYR 487 HB2 0.55 0.08 0.05 -0.04 3.06 3.70 3hymB1 TYR 487 HB3 0.08 0.07 0.05 -0.04 2.98 3.14 3hymB1 TYR 487 HD2 0.19 0.00 -0.02 -0.04 7.15 7.27 3hymB1 TYR 487 HE2 0.13 0.00 -0.07 -0.04 6.85 6.88 3hymB1 ILE 488 H -0.17 0.30 -0.29 -0.55 8.25 7.54 3hymB1 ILE 488 HA -0.38 0.05 0.49 -0.75 4.18 3.59 3hymB1 ILE 488 HB -0.36 0.11 0.16 -0.04 1.89 1.76 3hymB1 ILE 488 HG12 -0.08 -0.06 0.04 -0.04 1.49 1.34 3hymB1 ILE 488 HG13 -0.12 0.28 0.11 -0.04 1.21 1.44 3hymB1 ILE 488 HG23 -0.23 -0.02 -0.11 -0.04 0.93 0.53 3hymB1 ILE 488 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 3hymB1 HIS 489 H -0.42 0.41 -0.13 -0.55 8.41 7.73 3hymB1 HIS 489 HA -0.26 -0.02 0.42 -0.75 4.63 4.01 3hymB1 HIS 489 HB2 -0.29 0.10 0.12 -0.04 3.26 3.15 3hymB1 HIS 489 HB3 -0.22 0.11 0.05 -0.04 3.20 3.09 3hymB1 HIS 489 HD2 -0.56 0.01 -0.10 -0.04 6.97 6.27 3hymB1 HIS 489 HE1 -0.12 -0.04 -0.02 -0.04 7.75 7.52 3hymB1 SER 490 H -0.17 0.30 -0.47 -0.55 8.46 7.57 3hymB1 SER 490 HA -0.69 -0.02 0.32 -0.75 4.49 3.35 3hymB1 SER 490 HB2 -0.13 -0.08 -0.01 -0.04 3.95 3.70 3hymB1 SER 490 HB3 0.07 0.06 0.06 -0.04 3.93 4.08 3hymB1 LEU 491 H -0.42 0.37 -0.25 -0.55 8.37 7.53 3hymB1 LEU 491 HA -0.29 0.01 0.42 -0.75 4.35 3.74 3hymB1 LEU 491 HB2 -0.67 0.19 0.25 -0.04 1.64 1.37 3hymB1 LEU 491 HB3 -0.73 -0.10 0.15 -0.04 1.64 0.91 3hymB1 LEU 491 HG -1.00 0.20 0.04 -0.04 1.64 0.85 3hymB1 LEU 491 HD13 -0.23 -0.04 0.00 -0.04 0.93 0.62 3hymB1 LEU 491 HD23 -0.18 -0.02 -0.01 -0.04 0.89 0.64 3hymB1 GLY 493 HA2 -0.24 0.02 0.18 -0.51 4.01 3.46 3hymB1 GLY 493 HA3 -0.04 -0.10 0.30 -0.51 4.01 3.66 3hymB1 ASN 494 H -0.19 0.67 0.21 -0.55 8.53 8.67 3hymB1 ASN 494 HA -0.02 0.04 0.80 -0.75 4.76 4.82 3hymB1 ASN 494 HB2 -0.08 -0.01 0.21 -0.04 2.88 2.96 3hymB1 ASN 494 HB3 -0.12 -0.15 0.10 -0.04 2.79 2.58 3hymB1 ASN 494 HD21 0.02 0.00 -0.01 -0.04 7.03 7.00 3hymB1 ASN 494 HD22 -0.02 -0.06 0.02 -0.04 7.74 7.63 3hymB1 PHE 495 H 0.22 0.37 0.07 -0.55 8.34 8.44 3hymB1 PHE 495 HA 0.03 0.11 0.38 -0.75 4.62 4.39 3hymB1 PHE 495 HB2 0.04 -0.01 0.15 -0.04 3.15 3.29 3hymB1 PHE 495 HB3 0.05 0.05 0.01 -0.04 3.06 3.13 3hymB1 PHE 495 HD2 0.06 0.01 0.02 -0.04 7.28 7.32 3hymB1 PHE 495 HE2 0.05 -0.02 -0.05 -0.04 7.38 7.32 3hymB1 PHE 495 HZ 0.03 0.01 -0.05 -0.04 7.32 7.27 3hymB1 GLU 496 H 0.15 0.16 0.07 -0.55 8.60 8.43 3hymB1 GLU 496 HA 0.06 0.11 0.39 -0.75 4.29 4.10 3hymB1 GLU 496 HB2 0.04 -0.06 0.12 -0.04 2.09 2.14 3hymB1 GLU 496 HB3 0.02 0.03 -0.02 -0.04 1.99 1.98 3hymB1 GLU 496 HG2 0.04 0.04 0.06 -0.04 2.34 2.44 3hymB1 GLU 496 HG3 0.08 0.02 0.10 -0.04 2.34 2.51 3hymB1 ASN 497 H -0.04 0.06 -0.37 -0.55 8.53 7.63 3hymB1 ASN 497 HA -0.04 0.07 0.36 -0.75 4.76 4.39 3hymB1 ASN 497 HB2 -0.12 -0.04 0.03 -0.04 2.88 2.70 3hymB1 ASN 497 HB3 -0.35 0.10 -0.02 -0.04 2.79 2.48 3hymB1 ASN 497 HD21 -0.16 -0.00 -0.02 -0.04 7.03 6.81 3hymB1 ASN 497 HD22 -0.27 0.00 -0.01 -0.04 7.74 7.42 3hymB1 ALA 498 H -0.09 0.30 -0.32 -0.55 8.40 7.74 3hymB1 ALA 498 HA -0.14 -0.00 0.62 -0.75 4.34 4.06 3hymB1 ALA 498 HB3 -0.11 0.05 0.12 -0.04 1.41 1.42 3hymB1 VAL 499 H 0.08 0.64 0.13 -0.55 8.24 8.54 3hymB1 VAL 499 HA 0.14 0.01 0.42 -0.75 4.13 3.95 3hymB1 VAL 499 HB 0.03 0.11 0.06 -0.04 2.12 2.28 3hymB1 VAL 499 HG13 -0.27 -0.01 -0.05 -0.04 0.97 0.60 3hymB1 VAL 499 HG23 0.15 0.03 0.05 -0.04 0.95 1.14 3hymB1 ASP 500 H 0.01 0.27 -0.77 -0.55 8.40 7.36 3hymB1 ASP 500 HA 0.11 0.01 0.51 -0.75 4.63 4.50 3hymB1 ASP 500 HB2 0.03 0.00 0.09 -0.04 2.71 2.79 3hymB1 ASP 500 HB3 0.04 0.30 0.13 -0.04 2.70 3.13 3hymB1 TYR 501 H 0.13 0.57 0.00 -0.55 8.29 8.43 3hymB1 TYR 501 HA 0.01 0.03 0.62 -0.75 4.56 4.48 3hymB1 TYR 501 HB2 -0.17 0.10 0.23 -0.04 3.06 3.18 3hymB1 TYR 501 HB3 -0.07 0.11 0.07 -0.04 2.98 3.05 3hymB1 TYR 501 HD2 0.07 0.16 0.09 -0.04 7.15 7.43 3hymB1 TYR 501 HE2 0.04 -0.02 -0.03 -0.04 6.85 6.80 3hymB1 PHE 502 H 0.01 0.44 -0.12 -0.55 8.34 8.11 3hymB1 PHE 502 HA 0.07 0.04 0.56 -0.75 4.62 4.53 3hymB1 PHE 502 HB2 -0.11 -0.01 0.10 -0.04 3.15 3.09 3hymB1 PHE 502 HB3 -0.06 0.06 0.07 -0.04 3.06 3.09 3hymB1 PHE 502 HD2 0.07 -0.05 -0.06 -0.04 7.28 7.19 3hymB1 PHE 502 HE2 0.18 0.02 -0.07 -0.04 7.38 7.46 3hymB1 PHE 502 HZ 0.30 -0.04 -0.22 -0.04 7.32 7.32 3hymB1 HIS 503 H 0.01 0.35 -0.38 -0.55 8.41 7.84 3hymB1 HIS 503 HA 0.04 0.12 0.77 -0.75 4.63 4.81 3hymB1 HIS 503 HB2 -0.01 0.13 0.20 -0.04 3.26 3.54 3hymB1 HIS 503 HB3 -0.02 -0.07 0.01 -0.04 3.20 3.08 3hymB1 HIS 503 HD2 0.00 -0.06 -0.05 -0.04 6.97 6.81 3hymB1 HIS 503 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 3hymB1 THR 504 H 0.01 0.48 -0.03 -0.55 8.28 8.19 3hymB1 THR 504 HA -0.11 0.01 0.34 -0.75 4.39 3.88 3hymB1 THR 504 HB -0.39 -0.02 0.19 -0.04 4.32 4.06 3hymB1 THR 504 HG23 -0.13 0.02 0.08 -0.04 1.22 1.15 3hymB1 ALA 505 H 0.04 0.10 -1.40 -0.55 8.40 6.59 3hymB1 ALA 505 HA -0.02 0.12 0.86 -0.75 4.34 4.55 3hymB1 ALA 505 HB3 0.19 0.05 -0.06 -0.04 1.41 1.55 3hymB1 LEU 506 H 0.06 0.31 0.04 -0.55 8.37 8.24 3hymB1 LEU 506 HA 0.04 0.44 0.63 -0.75 4.35 4.70 3hymB1 LEU 506 HB2 0.06 0.04 0.14 -0.04 1.64 1.84 3hymB1 LEU 506 HB3 0.03 -0.04 0.09 -0.04 1.64 1.69 3hymB1 LEU 506 HG 0.08 -0.02 0.06 -0.04 1.64 1.73 3hymB1 LEU 506 HD13 0.07 -0.01 0.06 -0.04 0.93 1.02 3hymB1 LEU 506 HD23 0.02 0.02 0.06 -0.04 0.89 0.95 3hymB1 GLY 507 H -0.00 0.39 0.03 -0.55 8.43 8.30 3hymB1 GLY 507 HA2 -0.02 0.04 0.39 -0.51 4.01 3.91 3hymB1 GLY 507 HA3 -0.04 0.00 0.17 -0.51 4.01 3.63 3hymB1 LEU 508 H -0.03 -0.00 -0.85 -0.55 8.37 6.95 3hymB1 LEU 508 HA -0.01 0.17 0.76 -0.75 4.35 4.51 3hymB1 LEU 508 HB2 0.01 -0.05 0.05 -0.04 1.64 1.61 3hymB1 LEU 508 HB3 0.01 0.01 -0.04 -0.04 1.64 1.58 3hymB1 LEU 508 HG -0.10 -0.06 -0.23 -0.04 1.64 1.20 3hymB1 LEU 508 HD13 -0.02 0.04 -0.19 -0.04 0.93 0.72 3hymB1 LEU 508 HD23 -0.02 0.02 -0.05 -0.04 0.89 0.80 3hymB1 ARG 509 H 0.03 0.44 0.06 -0.55 8.46 8.44 3hymB1 ARG 509 HA 0.01 0.11 0.90 -0.75 4.34 4.61 3hymB1 ARG 510 H 0.01 0.17 0.02 -0.55 8.46 8.11 3hymB1 ARG 510 HA 0.01 0.18 0.49 -0.75 4.34 4.26 3hymB1 ASP 511 H 0.01 0.09 -0.08 -0.55 8.40 7.87 3hymB1 ASP 511 HA 0.01 0.13 0.60 -0.75 4.63 4.61 3hymB1 ASP 511 HB2 0.00 0.02 0.10 -0.04 2.71 2.79 3hymB1 ASP 511 HB3 0.01 0.00 0.18 -0.04 2.70 2.84 3hymB1 ASP 512 H 0.02 0.61 -0.21 -0.55 8.40 8.27 3hymB1 ASP 512 HA 0.04 0.15 0.95 -0.75 4.63 5.02 3hymB1 ASP 512 HB2 0.05 0.35 -0.04 -0.04 2.71 3.03 3hymB1 ASP 512 HB3 0.04 -0.02 0.18 -0.04 2.70 2.86 3hymB1 THR 513 H 0.03 0.30 -0.09 -0.55 8.28 7.97 3hymB1 THR 513 HA -0.00 0.08 0.25 -0.75 4.39 3.97 3hymB1 THR 513 HB 0.02 0.04 0.08 -0.04 4.32 4.42 3hymB1 THR 513 HG23 0.07 0.02 0.00 -0.04 1.22 1.27 3hymB1 PHE 514 H 0.15 0.03 -0.31 -0.55 8.34 7.66 3hymB1 PHE 514 HA -0.10 0.13 0.57 -0.75 4.62 4.47 3hymB1 PHE 514 HB2 -0.05 0.01 0.01 -0.04 3.15 3.08 3hymB1 PHE 514 HB3 -0.05 -0.04 0.04 -0.04 3.06 2.97 3hymB1 PHE 514 HD2 -0.09 -0.01 -0.23 -0.04 7.28 6.92 3hymB1 PHE 514 HE2 -0.20 0.03 -0.08 -0.04 7.38 7.09 3hymB1 PHE 514 HZ -1.67 0.03 -0.07 -0.04 7.32 5.57 3hymB1 SER 515 H 0.12 0.01 -0.07 -0.55 8.46 7.98 3hymB1 SER 515 HA -0.42 0.07 0.46 -0.75 4.49 3.84 3hymB1 SER 515 HB2 0.04 0.01 0.12 -0.04 3.95 4.07 3hymB1 SER 515 HB3 -0.01 0.12 0.03 -0.04 3.93 4.02 3hymB1 VAL 516 H -0.11 0.29 -0.41 -0.55 8.24 7.46 3hymB1 VAL 516 HA -0.14 0.09 0.38 -0.75 4.13 3.71 3hymB1 VAL 516 HB -0.08 0.04 0.02 -0.04 2.12 2.06 3hymB1 VAL 516 HG13 -0.07 -0.02 -0.15 -0.04 0.97 0.69 3hymB1 VAL 516 HG23 -0.03 0.04 0.00 -0.04 0.95 0.92 3hymB1 THR 517 H -0.21 0.28 -0.09 -0.55 8.28 7.71 3hymB1 THR 517 HA -0.22 0.03 0.33 -0.75 4.39 3.77 3hymB1 THR 517 HB -0.22 -0.06 0.13 -0.04 4.32 4.14 3hymB1 THR 517 HG23 -0.11 0.12 0.13 -0.04 1.22 1.32 3hymB1 LEU 519 HA -0.07 -0.11 0.29 -0.75 4.35 3.71 3hymB1 LEU 519 HB2 -0.23 0.34 0.21 -0.04 1.64 1.92 3hymB1 LEU 519 HB3 -0.11 0.04 -0.00 -0.04 1.64 1.52 3hymB1 LEU 519 HG -0.01 -0.06 -0.03 -0.04 1.64 1.50 3hymB1 LEU 519 HD13 -0.05 -0.02 0.05 -0.04 0.93 0.87 3hymB1 LEU 519 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 3hymB1 GLY 520 H -0.21 0.44 -1.43 -0.55 8.43 6.68 3hymB1 GLY 520 HA2 -0.07 -0.01 0.47 -0.51 4.01 3.88 3hymB1 GLY 520 HA3 -0.18 0.08 0.33 -0.51 4.01 3.73 3hymB1 HIS 521 H -0.24 0.32 0.17 -0.55 8.41 8.11 3hymB1 HIS 521 HA -0.00 0.06 0.60 -0.75 4.63 4.53 3hymB1 HIS 521 HB2 0.05 0.01 0.00 -0.04 3.26 3.28 3hymB1 HIS 521 HB3 0.06 0.01 -0.02 -0.04 3.20 3.21 3hymB1 HIS 521 HD2 -0.07 0.00 -0.06 -0.04 6.97 6.80 3hymB1 HIS 521 HE1 -0.02 -0.04 0.00 -0.04 7.75 7.65 3hymB1 CYS 522 H 0.12 0.12 -0.30 -0.55 8.50 7.90 3hymB1 CYS 522 HA 0.06 0.04 0.26 -0.75 4.58 4.19 3hymB1 CYS 522 HB2 0.13 0.20 0.09 -0.04 2.97 3.35 3hymB1 CYS 522 HB3 0.20 -0.05 -0.01 -0.04 2.97 3.07 3hymB1 ILE 523 H 0.04 0.19 -0.44 -0.55 8.25 7.49 3hymB1 ILE 523 HA 0.09 0.14 0.78 -0.75 4.18 4.43 3hymB1 ILE 523 HB 0.03 0.04 0.03 -0.04 1.89 1.95 3hymB1 ILE 523 HG12 0.06 -0.04 -0.04 -0.04 1.49 1.42 3hymB1 ILE 523 HG13 0.13 -0.05 -0.08 -0.04 1.21 1.17 3hymB1 ILE 523 HG23 0.02 0.02 0.00 -0.04 0.93 0.93 3hymB1 ILE 523 HD13 0.03 -0.00 0.01 -0.04 0.88 0.88 3hymB1 GLU 524 H 0.03 0.37 -0.02 -0.55 8.60 8.44 3hymB1 GLU 524 HA 0.02 -0.04 0.30 -0.75 4.29 3.81 3hymB1 GLU 524 HB2 0.05 0.16 0.20 -0.04 2.09 2.46 3hymB1 GLU 524 HB3 0.02 -0.05 0.14 -0.04 1.99 2.06 3hymB1 GLU 524 HG2 0.01 0.04 0.13 -0.04 2.34 2.48 3hymB1 GLU 524 HG3 0.04 -0.03 0.07 -0.04 2.34 2.38 3hymB1 TYR 526 HA -0.06 -0.11 0.27 -0.75 4.56 3.91 3hymB1 TYR 526 HB2 -0.02 0.03 0.16 -0.04 3.06 3.19 3hymB1 TYR 526 HB3 -0.02 0.07 0.17 -0.04 2.98 3.17 3hymB1 TYR 526 HD2 -0.01 0.03 -0.02 -0.04 7.15 7.12 3hymB1 TYR 526 HE2 0.00 -0.01 -0.00 -0.04 6.85 6.79 3hymB1 ILE 527 H 0.04 0.72 -0.51 -0.55 8.25 7.95 3hymB1 ILE 527 HA -0.20 -0.08 0.69 -0.75 4.18 3.84 3hymB1 ILE 527 HB -0.01 0.17 0.18 -0.04 1.89 2.19 3hymB1 ILE 527 HG12 -0.00 -0.07 0.02 -0.04 1.49 1.40 3hymB1 ILE 527 HG13 0.09 0.12 -0.03 -0.04 1.21 1.35 3hymB1 ILE 527 HG23 -0.04 -0.04 0.03 -0.04 0.93 0.85 3hymB1 ILE 527 HD13 0.02 -0.03 -0.01 -0.04 0.88 0.82 3hymB1 GLY 528 H -0.22 0.04 0.20 -0.55 8.43 7.91 3hymB1 GLY 528 HA2 -0.08 -0.05 0.35 -0.51 4.01 3.72 3hymB1 GLY 528 HA3 -0.08 0.19 0.40 -0.51 4.01 4.02 3hymB1 ASP 529 H -0.26 0.46 0.16 -0.55 8.40 8.22 3hymB1 ASP 529 HA -0.18 0.08 0.29 -0.75 4.63 4.07 3hymB1 ASP 529 HB2 -0.07 0.17 -0.12 -0.04 2.71 2.65 3hymB1 ASP 529 HB3 -0.06 -0.03 0.07 -0.04 2.70 2.64