============================================================================= 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 -1.117 -56.155 -2.755 -99.200 -91.000 TYR 14 0.840 -10.444 -60.679 -4.367 -99.200 -91.000 TYR 15 0.840 -11.427 -54.679 -6.172 -99.200 -91.000 PHE 19 1.000 -6.894 -63.824 -6.459 -99.200 -91.000 TYR 22 0.840 -3.379 -66.893 3.091 -99.200 -91.000 PHE 33 1.000 -15.243 -58.588 16.065 -99.200 -91.000 HIS 34 0.900 -11.947 -54.402 9.553 -99.200 -91.000 HIS 41 0.900 -8.695 -64.501 5.389 -99.200 -91.000 PHE 55 1.000 -15.934 -78.184 6.561 -99.200 -91.000 TYR 56 0.840 -10.804 -76.950 9.332 -99.200 -91.000 HIS 59 0.900 -19.864 -75.181 7.638 -99.200 -91.000 TYR 65 0.840 -19.977 -62.005 16.226 -99.200 -91.000 TRP 72 1.040 -26.809 -67.564 7.292 -99.200 -91.000 TRP6 72 1.020 -26.752 -66.139 9.167 -99.200 -91.000 PHE 73 1.000 -19.354 -63.200 1.034 -99.200 -91.000 TYR 78 0.840 -17.144 -75.691 2.319 -99.200 -91.000 TYR 79 0.840 -22.882 -75.774 1.568 -99.200 -91.000 HIS 83 0.900 -23.889 -79.494 -8.791 -99.200 -91.000 HIS 87 0.900 -27.701 -78.269 0.960 -99.200 -91.000 TYR 91 0.840 -26.358 -72.728 3.970 -99.200 -91.000 TYR 102 0.840 -22.259 -58.692 3.721 -99.200 -91.000 TRP 106 1.040 -28.005 -58.080 -2.816 -99.200 -91.000 TRP6 106 1.020 -29.884 -59.362 -3.469 -99.200 -91.000 TYR 109 0.840 -29.625 -65.210 -4.399 -99.200 -91.000 HIS 111 0.900 -19.965 -64.574 -9.094 -99.200 -91.000 PHE 113 1.000 -30.569 -67.398 -8.988 -99.200 -91.000 HIS 119 0.900 -27.544 -66.761 -19.594 -99.200 -91.000 TYR 125 0.840 -23.667 -61.471 -11.873 -99.200 -91.000 PHE 126 1.000 -27.832 -54.657 -14.691 -99.200 -91.000 HIS 135 0.900 -12.637 -54.884 -11.293 -99.200 -91.000 TYR 139 0.840 -17.708 -62.040 -13.040 -99.200 -91.000 TYR 144 0.840 -26.513 -56.341 -20.274 -99.200 -91.000 PHE 156 1.000 -23.167 -52.864 -18.170 -99.200 -91.000 PHE 157 1.000 -17.059 -58.133 -21.030 -99.200 -91.000 PHE 169 1.000 -9.471 -64.192 -13.106 -99.200 -91.000 HIS 171 0.900 -10.990 -66.168 -19.982 -99.200 -91.000 PHE 178 1.000 -14.643 -69.295 -30.136 -99.200 -91.000 TRP 183 1.040 -14.662 -67.691 -34.630 -99.200 -91.000 TRP6 183 1.020 -15.405 -67.640 -36.870 -99.200 -91.000 TRP 189 1.040 -8.605 -57.016 -26.603 -99.200 -91.000 TRP6 189 1.020 -7.092 -55.485 -25.620 -99.200 -91.000 PHE 190 1.000 -10.124 -66.011 -25.446 -99.200 -91.000 TRP 209 1.040 -6.780 -70.536 -14.985 -99.200 -91.000 TRP6 209 1.020 -4.573 -70.947 -15.716 -99.200 -91.000 HIS 218 0.900 -12.331 -75.450 -27.630 -99.200 -91.000 TYR 226 0.840 -7.452 -77.050 -39.157 -99.200 -91.000 TYR 232 0.840 -2.081 -71.316 -27.981 -99.200 -91.000 HIS 233 0.900 -7.459 -77.790 -27.210 -99.200 -91.000 TYR 247 0.840 -7.269 -87.460 -22.780 -99.200 -91.000 TYR 252 0.840 -14.056 -80.940 -34.716 -99.200 -91.000 HIS 254 0.900 -5.189 -85.844 -34.226 -99.200 -91.000 PHE 259 1.000 -10.489 -88.559 -41.214 -99.200 -91.000 TYR 265 0.840 -4.608 -87.786 -29.217 -99.200 -91.000 PHE 266 1.000 -12.971 -87.449 -31.808 -99.200 -91.000 HIS 267 0.900 -11.213 -95.762 -29.974 -99.200 -91.000 PHE 278 1.000 -17.315 -82.177 -31.264 -99.200 -91.000 HIS 284 0.900 -19.948 -86.821 -38.857 -99.200 -91.000 TYR 288 0.840 -11.819 -99.458 -41.377 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hymJ1 GLU 229 HA -0.01 0.01 0.10 -0.75 4.29 3.64 3hymJ1 ASN 230 H -0.00 0.23 0.09 -0.55 8.53 8.29 3hymJ1 ASN 230 HA 0.00 0.03 0.59 -0.75 4.76 4.63 3hymJ1 ASN 230 HB2 0.00 0.05 0.10 -0.04 2.88 2.99 3hymJ1 ASN 230 HB3 -0.00 0.04 0.19 -0.04 2.79 2.98 3hymJ1 ASN 230 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 3hymJ1 ASN 230 HD22 0.00 0.06 0.01 -0.04 7.74 7.78 3hymJ1 LEU 231 H -0.01 0.16 0.27 -0.55 8.37 8.25 3hymJ1 LEU 231 HA -0.03 0.25 0.95 -0.75 4.35 4.76 3hymJ1 LEU 231 HB2 -0.09 -0.04 0.10 -0.04 1.64 1.57 3hymJ1 LEU 231 HB3 -0.05 0.13 -0.06 -0.04 1.64 1.62 3hymJ1 LEU 231 HG -0.03 0.10 0.10 -0.04 1.64 1.77 3hymJ1 LEU 231 HD13 -0.06 -0.06 -0.09 -0.04 0.93 0.68 3hymJ1 LEU 231 HD23 -0.11 0.02 0.03 -0.04 0.89 0.79 3hymJ1 ASP 232 H 0.01 0.12 0.10 -0.55 8.40 8.09 3hymJ1 ASP 232 HA -0.00 0.06 0.38 -0.75 4.63 4.31 3hymJ1 ASP 232 HB2 0.03 -0.02 0.11 -0.04 2.71 2.79 3hymJ1 ASP 232 HB3 0.03 0.08 -0.05 -0.04 2.70 2.72 3hymJ1 VAL 233 H -0.01 0.07 -0.61 -0.55 8.24 7.15 3hymJ1 VAL 233 HA 0.00 0.07 0.36 -0.75 4.13 3.82 3hymJ1 VAL 233 HB -0.01 0.05 0.03 -0.04 2.12 2.15 3hymJ1 VAL 233 HG13 0.01 0.01 -0.08 -0.04 0.97 0.86 3hymJ1 VAL 233 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 3hymJ1 VAL 234 H -0.03 0.42 -0.07 -0.55 8.24 8.01 3hymJ1 VAL 234 HA -0.00 0.03 0.33 -0.75 4.13 3.74 3hymJ1 VAL 234 HB -0.07 0.01 0.11 -0.04 2.12 2.12 3hymJ1 VAL 234 HG13 -0.04 0.01 -0.04 -0.04 0.97 0.86 3hymJ1 VAL 234 HG23 -0.04 0.03 0.13 -0.04 0.95 1.03 3hymJ1 VAL 235 H -0.07 0.29 -0.11 -0.55 8.24 7.80 3hymJ1 VAL 235 HA -0.03 0.02 0.34 -0.75 4.13 3.71 3hymJ1 VAL 235 HB -0.00 0.13 0.03 -0.04 2.12 2.24 3hymJ1 VAL 235 HG13 0.01 -0.03 -0.07 -0.04 0.97 0.84 3hymJ1 VAL 235 HG23 -0.25 0.00 0.02 -0.04 0.95 0.69 3hymJ1 SER 236 H 0.01 0.35 -0.55 -0.55 8.46 7.73 3hymJ1 SER 236 HA 0.03 0.05 0.50 -0.75 4.49 4.31 3hymJ1 SER 236 HB2 0.01 -0.04 0.08 -0.04 3.95 3.96 3hymJ1 SER 236 HB3 0.01 0.00 0.13 -0.04 3.93 4.03 3hymJ1 LEU 237 H 0.04 0.37 0.11 -0.55 8.37 8.35 3hymJ1 LEU 237 HA 0.09 0.05 0.58 -0.75 4.35 4.32 3hymJ1 LEU 237 HB2 0.07 0.03 0.14 -0.04 1.64 1.84 3hymJ1 LEU 237 HB3 0.16 -0.02 0.06 -0.04 1.64 1.81 3hymJ1 LEU 237 HG 0.04 0.11 0.06 -0.04 1.64 1.81 3hymJ1 LEU 237 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 3hymJ1 LEU 237 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 3hymJ1 ALA 238 H 0.07 1.02 0.02 -0.55 8.40 8.97 3hymJ1 ALA 238 HA 0.13 0.03 0.51 -0.75 4.34 4.25 3hymJ1 ALA 238 HB3 0.06 0.02 0.01 -0.04 1.41 1.47 3hymJ1 GLU 239 H 0.12 0.56 -0.17 -0.55 8.60 8.56 3hymJ1 GLU 239 HA 0.30 -0.03 0.40 -0.75 4.29 4.21 3hymJ1 GLU 239 HB2 0.08 0.18 0.21 -0.04 2.09 2.51 3hymJ1 GLU 239 HB3 0.17 -0.07 0.08 -0.04 1.99 2.13 3hymJ1 GLU 239 HG2 0.14 -0.11 0.08 -0.04 2.34 2.42 3hymJ1 GLU 239 HG3 0.09 0.36 0.21 -0.04 2.34 2.96 3hymJ1 ARG 240 H 0.15 0.26 -0.44 -0.55 8.46 7.88 3hymJ1 ARG 240 HA 0.04 0.01 0.38 -0.75 4.34 4.02 3hymJ1 HIS 241 H 0.36 0.46 -0.24 -0.55 8.41 8.44 3hymJ1 HIS 241 HA 0.10 0.06 0.60 -0.75 4.63 4.64 3hymJ1 HIS 241 HB2 0.17 0.08 0.18 -0.04 3.26 3.66 3hymJ1 HIS 241 HB3 0.13 0.25 0.20 -0.04 3.20 3.74 3hymJ1 HIS 241 HD2 0.04 -0.02 0.03 -0.04 6.97 6.98 3hymJ1 HIS 241 HE1 0.04 -0.09 -0.01 -0.04 7.75 7.64 3hymJ1 TYR 242 H 0.47 0.29 -0.22 -0.55 8.29 8.27 3hymJ1 TYR 242 HA 0.48 0.06 0.48 -0.75 4.56 4.83 3hymJ1 TYR 242 HB2 0.24 0.05 0.09 -0.04 3.06 3.40 3hymJ1 TYR 242 HB3 0.33 0.07 0.18 -0.04 2.98 3.51 3hymJ1 TYR 242 HD2 -0.09 0.01 -0.07 -0.04 7.15 6.97 3hymJ1 TYR 242 HE2 -0.24 -0.03 -0.17 -0.04 6.85 6.36 3hymJ1 TYR 243 H 0.67 0.55 0.01 -0.55 8.29 8.97 3hymJ1 TYR 243 HA 0.24 0.00 0.35 -0.75 4.56 4.40 3hymJ1 TYR 243 HB2 0.12 0.12 0.09 -0.04 3.06 3.35 3hymJ1 TYR 243 HB3 0.10 -0.01 0.04 -0.04 2.98 3.06 3hymJ1 TYR 243 HD2 0.36 0.17 0.12 -0.04 7.15 7.75 3hymJ1 TYR 243 HE2 0.24 -0.14 0.06 -0.04 6.85 6.97 3hymJ1 ASN 244 H 0.15 0.17 -0.59 -0.55 8.53 7.72 3hymJ1 ASN 244 HA -0.02 0.19 0.76 -0.75 4.76 4.93 3hymJ1 ASN 244 HB2 -0.03 0.03 0.13 -0.04 2.88 2.97 3hymJ1 ASN 244 HB3 -0.06 -0.04 0.20 -0.04 2.79 2.85 3hymJ1 ASN 244 HD21 -0.06 -0.05 0.03 -0.04 7.03 6.91 3hymJ1 ASN 244 HD22 -0.09 -0.05 0.04 -0.04 7.74 7.59 3hymJ1 CYS 245 H -0.04 0.45 -0.46 -0.55 8.50 7.90 3hymJ1 CYS 245 HA -0.63 0.03 0.34 -0.75 4.58 3.57 3hymJ1 CYS 245 HB2 -0.33 0.23 -0.15 -0.04 2.97 2.68 3hymJ1 CYS 245 HB3 -0.57 -0.06 0.28 -0.04 2.97 2.58 3hymJ1 ASP 246 H -0.04 0.44 -0.24 -0.55 8.40 8.01 3hymJ1 ASP 246 HA -0.13 0.16 0.91 -0.75 4.63 4.81 3hymJ1 ASP 246 HB2 0.03 0.05 0.07 -0.04 2.71 2.81 3hymJ1 ASP 246 HB3 0.22 -0.03 0.25 -0.04 2.70 3.11 3hymJ1 PHE 247 H -0.28 0.30 -0.11 -0.55 8.34 7.70 3hymJ1 PHE 247 HA 0.15 0.09 0.38 -0.75 4.62 4.49 3hymJ1 PHE 247 HB2 0.03 0.03 -0.00 -0.04 3.15 3.17 3hymJ1 PHE 247 HB3 0.08 -0.02 -0.00 -0.04 3.06 3.08 3hymJ1 PHE 247 HD2 0.04 0.04 -0.15 -0.04 7.28 7.17 3hymJ1 PHE 247 HE2 -0.26 0.11 0.06 -0.04 7.38 7.24 3hymJ1 PHE 247 HZ -0.09 -0.02 0.02 -0.04 7.32 7.19 3hymJ1 LYS 248 H 0.11 0.14 -0.11 -0.55 8.42 8.00 3hymJ1 LYS 248 HA 0.16 0.06 0.26 -0.75 4.32 4.04 3hymJ1 LYS 248 HB2 0.05 0.06 0.11 -0.04 1.87 2.05 3hymJ1 LYS 248 HB3 0.06 0.06 0.05 -0.04 1.79 1.92 3hymJ1 LYS 248 HG2 0.08 -0.04 0.07 -0.04 1.46 1.53 3hymJ1 LYS 248 HG3 0.08 0.00 0.06 -0.04 1.46 1.56 3hymJ1 LYS 248 HD2 0.03 0.02 0.07 -0.04 1.69 1.77 3hymJ1 LYS 248 HD3 0.03 0.03 0.04 -0.04 1.68 1.74 3hymJ1 LYS 248 HE2 0.04 0.00 0.01 -0.04 2.99 3.00 3hymJ1 LYS 248 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 3hymJ1 CYS 250 HA 0.04 -0.09 0.34 -0.75 4.58 4.11 3hymJ1 CYS 250 HB2 0.35 0.02 -0.00 -0.04 2.97 3.29 3hymJ1 CYS 250 HB3 0.35 0.03 0.04 -0.04 2.97 3.35 3hymJ1 TYR 251 H 0.28 0.68 -0.96 -0.55 8.29 7.74 3hymJ1 TYR 251 HA 0.14 -0.03 0.44 -0.75 4.56 4.35 3hymJ1 TYR 251 HB2 0.11 0.08 0.08 -0.04 3.06 3.28 3hymJ1 TYR 251 HB3 0.08 0.25 0.21 -0.04 2.98 3.49 3hymJ1 TYR 251 HD2 0.11 0.03 0.01 -0.04 7.15 7.25 3hymJ1 TYR 251 HE2 0.13 -0.02 -0.03 -0.04 6.85 6.88 3hymJ1 LYS 252 H 0.03 0.38 0.18 -0.55 8.42 8.45 3hymJ1 LYS 252 HA -0.29 0.05 0.46 -0.75 4.32 3.79 3hymJ1 LYS 252 HB2 -0.07 0.00 -0.12 -0.04 1.87 1.64 3hymJ1 LYS 252 HB3 -0.09 -0.01 0.07 -0.04 1.79 1.71 3hymJ1 LYS 252 HG2 0.04 0.07 0.13 -0.04 1.46 1.66 3hymJ1 LYS 252 HG3 0.00 0.05 -0.04 -0.04 1.46 1.43 3hymJ1 LYS 252 HD2 0.03 0.02 -0.01 -0.04 1.69 1.68 3hymJ1 LYS 252 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.55 3hymJ1 LYS 252 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.89 3hymJ1 LYS 252 HE3 0.05 0.03 0.01 -0.04 2.99 3.03 3hymJ1 LEU 253 H -0.04 0.16 -0.48 -0.55 8.37 7.47 3hymJ1 LEU 253 HA -0.06 0.03 0.49 -0.75 4.35 4.05 3hymJ1 LEU 253 HB2 0.01 0.32 0.19 -0.04 1.64 2.12 3hymJ1 LEU 253 HB3 -0.01 -0.10 -0.04 -0.04 1.64 1.45 3hymJ1 LEU 253 HG -0.15 0.01 -0.03 -0.04 1.64 1.43 3hymJ1 LEU 253 HD13 -0.11 -0.01 -0.16 -0.04 0.93 0.60 3hymJ1 LEU 253 HD23 -0.06 -0.02 -0.06 -0.04 0.89 0.70 3hymJ1 THR 254 H 0.02 0.66 -0.01 -0.55 8.28 8.40 3hymJ1 THR 254 HA -0.07 -0.05 0.35 -0.75 4.39 3.86 3hymJ1 THR 254 HB -0.01 -0.06 -0.04 -0.04 4.32 4.17 3hymJ1 THR 254 HG23 0.12 0.01 -0.07 -0.04 1.22 1.24 3hymJ1 SER 255 H -0.19 0.60 -0.08 -0.55 8.46 8.24 3hymJ1 SER 255 HA -0.28 0.01 0.31 -0.75 4.49 3.78 3hymJ1 SER 255 HB2 -0.19 -0.04 0.04 -0.04 3.95 3.72 3hymJ1 SER 255 HB3 -0.40 0.01 0.09 -0.04 3.93 3.59 3hymJ1 VAL 256 H -0.14 0.25 -0.53 -0.55 8.24 7.27 3hymJ1 VAL 256 HA -0.09 0.01 0.50 -0.75 4.13 3.80 3hymJ1 VAL 256 HB -0.09 0.23 0.19 -0.04 2.12 2.42 3hymJ1 VAL 256 HG13 -0.06 -0.04 -0.14 -0.04 0.97 0.68 3hymJ1 VAL 256 HG23 -0.08 0.04 0.07 -0.04 0.95 0.94 3hymJ1 VAL 257 H -0.12 0.36 -0.03 -0.55 8.24 7.90 3hymJ1 VAL 257 HA -0.13 -0.07 0.32 -0.75 4.13 3.50 3hymJ1 VAL 257 HB -0.17 0.19 0.14 -0.04 2.12 2.25 3hymJ1 VAL 257 HG13 -0.29 -0.04 0.08 -0.04 0.97 0.69 3hymJ1 VAL 257 HG23 -0.11 0.08 0.05 -0.04 0.95 0.93 3hymJ1 GLU 259 HA -0.05 -0.13 0.27 -0.75 4.29 3.62 3hymJ1 GLU 259 HB2 -0.07 0.09 0.19 -0.04 2.09 2.25 3hymJ1 GLU 259 HB3 -0.06 0.08 0.07 -0.04 1.99 2.04 3hymJ1 GLU 259 HG2 -0.04 -0.06 0.01 -0.04 2.34 2.21 3hymJ1 GLU 259 HG3 -0.04 -0.03 -0.09 -0.04 2.34 2.14 3hymJ1 LYS 260 H -0.08 0.38 -1.08 -0.55 8.42 7.08 3hymJ1 LYS 260 HA -0.05 0.03 0.68 -0.75 4.32 4.22 3hymJ1 LYS 260 HB2 -0.08 0.10 0.14 -0.04 1.87 1.99 3hymJ1 LYS 260 HB3 -0.07 -0.09 0.02 -0.04 1.79 1.61 3hymJ1 LYS 260 HG2 -0.04 -0.02 0.02 -0.04 1.46 1.37 3hymJ1 LYS 260 HG3 -0.05 0.05 -0.04 -0.04 1.46 1.37 3hymJ1 LYS 260 HD2 -0.05 -0.05 -0.04 -0.04 1.69 1.51 3hymJ1 LYS 260 HD3 -0.04 -0.04 0.00 -0.04 1.68 1.57 3hymJ1 LYS 260 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 3hymJ1 LYS 260 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 3hymJ1 ASP 261 H -0.12 0.78 0.24 -0.55 8.40 8.75 3hymJ1 ASP 261 HA -0.22 0.17 0.88 -0.75 4.63 4.71 3hymJ1 ASP 261 HB2 -0.15 0.02 -0.14 -0.04 2.71 2.40 3hymJ1 ASP 261 HB3 -0.09 -0.02 0.13 -0.04 2.70 2.68 3hymJ1 PRO 262 HA -0.06 0.16 0.38 -0.51 4.44 4.40 3hymJ1 PRO 262 HB2 0.08 -0.04 0.05 -0.04 2.28 2.33 3hymJ1 PRO 262 HB3 0.01 0.05 0.01 -0.04 2.02 2.06 3hymJ1 PRO 262 HG2 0.08 0.02 0.03 -0.04 2.03 2.11 3hymJ1 PRO 262 HG3 -0.01 0.13 -0.06 -0.04 2.03 2.05 3hymJ1 PRO 262 HD2 -0.04 0.00 0.15 -0.04 3.68 3.76 3hymJ1 PRO 262 HD3 -0.06 0.36 -0.06 -0.04 3.65 3.85 3hymJ1 PHE 263 H -0.06 0.17 -0.07 -0.55 8.34 7.83 3hymJ1 PHE 263 HA -0.11 0.11 0.21 -0.75 4.62 4.08 3hymJ1 PHE 263 HB2 -0.33 -0.02 0.18 -0.04 3.15 2.94 3hymJ1 PHE 263 HB3 -0.42 0.04 0.08 -0.04 3.06 2.71 3hymJ1 PHE 263 HD2 -0.10 -0.02 0.04 -0.04 7.28 7.15 3hymJ1 PHE 263 HE2 0.00 0.02 0.01 -0.04 7.38 7.37 3hymJ1 PHE 263 HZ 0.02 0.02 0.00 -0.04 7.32 7.32 3hymJ1 HIS 264 H -0.06 0.60 -0.96 -0.55 8.41 7.45 3hymJ1 HIS 264 HA -0.14 0.02 0.53 -0.75 4.63 4.28 3hymJ1 HIS 264 HB2 -0.18 0.31 0.09 -0.04 3.26 3.44 3hymJ1 HIS 264 HB3 -0.08 -0.07 0.21 -0.04 3.20 3.22 3hymJ1 HIS 264 HD2 -0.13 0.07 0.02 -0.04 6.97 6.88 3hymJ1 HIS 264 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.70 3hymJ1 ALA 265 H -0.13 0.23 0.28 -0.55 8.40 8.23 3hymJ1 ALA 265 HA 0.08 0.06 0.24 -0.75 4.34 3.96 3hymJ1 ALA 265 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 3hymJ1 SER 266 H 0.02 0.05 -0.20 -0.55 8.46 7.79 3hymJ1 SER 266 HA 0.06 0.17 0.55 -0.75 4.49 4.52 3hymJ1 SER 266 HB2 0.10 0.05 0.11 -0.04 3.95 4.17 3hymJ1 SER 266 HB3 0.05 0.02 0.06 -0.04 3.93 4.02 3hymJ1 CYS 267 H 0.25 0.42 -0.35 -0.55 8.50 8.28 3hymJ1 CYS 267 HA 0.05 0.15 0.78 -0.75 4.58 4.81 3hymJ1 CYS 267 HB2 -0.25 -0.08 0.04 -0.04 2.97 2.64 3hymJ1 CYS 267 HB3 0.10 0.07 0.17 -0.04 2.97 3.28 3hymJ1 LEU 268 H 0.12 0.50 0.11 -0.55 8.37 8.55 3hymJ1 LEU 268 HA 0.16 0.03 0.40 -0.75 4.35 4.18 3hymJ1 LEU 268 HB2 0.13 0.07 0.07 -0.04 1.64 1.88 3hymJ1 LEU 268 HB3 0.17 -0.04 -0.08 -0.04 1.64 1.65 3hymJ1 LEU 268 HG 0.08 0.15 0.05 -0.04 1.64 1.88 3hymJ1 LEU 268 HD13 0.08 -0.02 -0.12 -0.04 0.93 0.82 3hymJ1 LEU 268 HD23 0.12 -0.02 -0.01 -0.04 0.89 0.93 3hymJ1 PRO 269 HA 0.22 0.03 0.31 -0.51 4.44 4.50 3hymJ1 PRO 269 HB2 -0.03 0.08 -0.08 -0.04 2.28 2.21 3hymJ1 PRO 269 HB3 -0.16 -0.01 0.03 -0.04 2.02 1.84 3hymJ1 PRO 269 HG2 -0.04 0.11 0.05 -0.04 2.03 2.11 3hymJ1 PRO 269 HG3 -0.07 -0.03 0.05 -0.04 2.03 1.94 3hymJ1 PRO 269 HD2 0.08 -0.01 -0.45 -0.04 3.68 3.26 3hymJ1 PRO 269 HD3 0.12 0.10 0.08 -0.04 3.65 3.91 3hymJ1 VAL 270 H 0.03 0.29 -0.49 -0.55 8.24 7.51 3hymJ1 VAL 270 HA -0.32 0.07 0.57 -0.75 4.13 3.70 3hymJ1 VAL 270 HB 0.02 0.13 0.07 -0.04 2.12 2.30 3hymJ1 VAL 270 HG13 -0.07 -0.02 -0.14 -0.04 0.97 0.71 3hymJ1 VAL 270 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 3hymJ1 HIS 271 H 0.14 0.41 0.04 -0.55 8.41 8.45 3hymJ1 HIS 271 HA 0.06 0.05 0.44 -0.75 4.63 4.42 3hymJ1 HIS 271 HB2 0.03 0.02 0.04 -0.04 3.26 3.31 3hymJ1 HIS 271 HB3 0.05 -0.00 0.12 -0.04 3.20 3.32 3hymJ1 HIS 271 HD2 0.05 -0.01 -0.15 -0.04 6.97 6.82 3hymJ1 HIS 271 HE1 0.26 0.00 -0.06 -0.04 7.75 7.91 3hymJ1 ILE 272 H 0.11 0.79 0.02 -0.55 8.25 8.62 3hymJ1 ILE 272 HA -0.11 0.02 0.40 -0.75 4.18 3.73 3hymJ1 ILE 272 HB 0.20 0.04 -0.05 -0.04 1.89 2.04 3hymJ1 ILE 272 HG12 0.03 -0.01 -0.07 -0.04 1.49 1.40 3hymJ1 ILE 272 HG13 0.14 0.01 -0.04 -0.04 1.21 1.28 3hymJ1 ILE 272 HG23 -0.14 0.00 -0.22 -0.04 0.93 0.53 3hymJ1 ILE 272 HD13 0.21 -0.02 -0.13 -0.04 0.88 0.90 3hymJ1 GLY 273 H 0.00 0.34 -0.41 -0.55 8.43 7.81 3hymJ1 GLY 273 HA2 -0.00 0.02 0.38 -0.51 4.01 3.90 3hymJ1 GLY 273 HA3 -0.12 0.11 0.30 -0.51 4.01 3.80 3hymJ1 THR 274 H -0.08 0.74 -0.03 -0.55 8.28 8.37 3hymJ1 THR 274 HA -0.20 -0.02 0.32 -0.75 4.39 3.74 3hymJ1 THR 274 HB 0.09 -0.02 0.02 -0.04 4.32 4.37 3hymJ1 THR 274 HG23 0.22 0.08 -0.00 -0.04 1.22 1.48 3hymJ1 LEU 275 H -0.15 0.45 -0.56 -0.55 8.37 7.57 3hymJ1 LEU 275 HA -0.17 -0.05 0.35 -0.75 4.35 3.73 3hymJ1 LEU 275 HB2 -0.15 0.25 0.17 -0.04 1.64 1.86 3hymJ1 LEU 275 HB3 -0.10 -0.09 -0.03 -0.04 1.64 1.38 3hymJ1 LEU 275 HG -0.57 0.28 -0.04 -0.04 1.64 1.26 3hymJ1 LEU 275 HD13 -0.10 -0.04 -0.14 -0.04 0.93 0.60 3hymJ1 LEU 275 HD23 -0.10 -0.04 -0.02 -0.04 0.89 0.69 3hymJ1 VAL 276 H -0.09 0.60 -0.14 -0.55 8.24 8.05 3hymJ1 VAL 276 HA -0.07 -0.00 0.40 -0.75 4.13 3.70 3hymJ1 VAL 276 HB -0.07 0.07 0.12 -0.04 2.12 2.20 3hymJ1 VAL 276 HG13 -0.08 -0.01 -0.08 -0.04 0.97 0.76 3hymJ1 VAL 276 HG23 -0.09 0.10 -0.01 -0.04 0.95 0.92 3hymJ1 GLU 277 H -0.14 0.52 -0.05 -0.55 8.60 8.38 3hymJ1 GLU 277 HA -0.03 0.06 0.36 -0.75 4.29 3.93 3hymJ1 GLU 277 HB2 -0.62 0.05 0.06 -0.04 2.09 1.54 3hymJ1 GLU 277 HB3 -0.17 -0.03 0.05 -0.04 1.99 1.80 3hymJ1 GLU 277 HG2 -0.20 0.17 -0.05 -0.04 2.34 2.22 3hymJ1 GLU 277 HG3 -0.87 -0.04 -0.06 -0.04 2.34 1.33 3hymJ1 LEU 278 H -0.08 0.30 -0.54 -0.55 8.37 7.50 3hymJ1 LEU 278 HA 0.05 0.16 0.76 -0.75 4.35 4.56 3hymJ1 LEU 278 HB2 -0.13 0.04 0.04 -0.04 1.64 1.54 3hymJ1 LEU 278 HB3 -0.08 -0.07 0.11 -0.04 1.64 1.56 3hymJ1 LEU 278 HG 0.01 0.11 -0.06 -0.04 1.64 1.66 3hymJ1 LEU 278 HD13 -0.20 -0.01 -0.11 -0.04 0.93 0.57 3hymJ1 LEU 278 HD23 0.15 -0.02 -0.10 -0.04 0.89 0.88 3hymJ1 ASN 279 H -0.03 0.46 -0.34 -0.55 8.53 8.07 3hymJ1 ASN 279 HA -0.03 0.10 0.32 -0.75 4.76 4.40 3hymJ1 ASN 279 HB2 0.00 0.26 -0.08 -0.04 2.88 3.02 3hymJ1 ASN 279 HB3 -0.01 -0.12 0.34 -0.04 2.79 2.96 3hymJ1 ASN 279 HD21 0.03 -0.29 0.17 -0.04 7.03 6.90 3hymJ1 ASN 279 HD22 0.03 0.09 0.07 -0.04 7.74 7.88 3hymJ1 LYS 280 H -0.06 0.64 -0.06 -0.55 8.42 8.38 3hymJ1 LYS 280 HA -0.02 0.04 0.64 -0.75 4.32 4.23 3hymJ1 LYS 280 HB2 -0.10 0.33 0.26 -0.04 1.87 2.32 3hymJ1 LYS 280 HB3 -0.03 -0.27 0.22 -0.04 1.79 1.67 3hymJ1 LYS 280 HG2 -0.17 0.01 0.04 -0.04 1.46 1.30 3hymJ1 LYS 280 HG3 -0.04 -0.11 0.07 -0.04 1.46 1.33 3hymJ1 LYS 280 HD2 -0.09 0.03 -0.31 -0.04 1.69 1.27 3hymJ1 LYS 280 HD3 -0.24 0.06 -0.06 -0.04 1.68 1.41 3hymJ1 LYS 280 HE2 -0.18 0.07 -0.03 -0.04 2.99 2.81 3hymJ1 LYS 280 HE3 -0.28 -0.04 -0.02 -0.04 2.99 2.61 3hymJ1 ALA 281 H -0.01 0.70 -0.39 -0.55 8.40 8.15 3hymJ1 ALA 281 HA 0.06 0.13 0.32 -0.75 4.34 4.09 3hymJ1 ALA 281 HB3 -0.04 0.02 0.07 -0.04 1.41 1.42 3hymJ1 ASN 282 H 0.03 0.12 -0.18 -0.55 8.53 7.96 3hymJ1 ASN 282 HA -0.06 0.11 0.51 -0.75 4.76 4.56 3hymJ1 ASN 282 HB2 0.11 -0.05 0.15 -0.04 2.88 3.05 3hymJ1 ASN 282 HB3 0.29 0.03 0.01 -0.04 2.79 3.08 3hymJ1 ASN 282 HD21 0.06 0.02 0.01 -0.04 7.03 7.08 3hymJ1 ASN 282 HD22 0.21 -0.01 0.01 -0.04 7.74 7.91 3hymJ1 GLU 283 H 0.12 0.10 -0.04 -0.55 8.60 8.23 3hymJ1 GLU 283 HA 0.27 -0.00 0.33 -0.75 4.29 4.14 3hymJ1 GLU 283 HB2 0.05 0.02 0.14 -0.04 2.09 2.26 3hymJ1 GLU 283 HB3 0.09 0.05 -0.04 -0.04 1.99 2.05 3hymJ1 GLU 283 HG2 0.15 -0.01 0.05 -0.04 2.34 2.49 3hymJ1 GLU 283 HG3 0.12 -0.03 0.07 -0.04 2.34 2.46 3hymJ1 LEU 284 H 0.04 0.65 -0.19 -0.55 8.37 8.32 3hymJ1 LEU 284 HA -0.01 -0.06 0.24 -0.75 4.35 3.77 3hymJ1 LEU 284 HB2 -0.01 -0.02 -0.04 -0.04 1.64 1.54 3hymJ1 LEU 284 HB3 0.11 0.09 -0.05 -0.04 1.64 1.75 3hymJ1 LEU 284 HG 0.06 -0.01 -0.26 -0.04 1.64 1.39 3hymJ1 LEU 284 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.76 3hymJ1 LEU 284 HD23 -0.01 0.02 -0.23 -0.04 0.89 0.63 3hymJ1 PHE 285 H 0.08 0.45 -0.33 -0.55 8.34 7.98 3hymJ1 PHE 285 HA -0.81 -0.02 0.44 -0.75 4.62 3.48 3hymJ1 PHE 285 HB2 -0.28 0.22 0.23 -0.04 3.15 3.28 3hymJ1 PHE 285 HB3 -0.56 0.05 0.26 -0.04 3.06 2.77 3hymJ1 PHE 285 HD2 -1.09 -0.00 0.00 -0.04 7.28 6.15 3hymJ1 PHE 285 HE2 -0.33 -0.02 -0.03 -0.04 7.38 6.96 3hymJ1 PHE 285 HZ -0.27 -0.03 -0.03 -0.04 7.32 6.96 3hymJ1 TYR 286 H -0.21 0.53 -0.04 -0.55 8.29 8.02 3hymJ1 TYR 286 HA -0.30 -0.00 0.42 -0.75 4.56 3.92 3hymJ1 TYR 286 HB2 -0.02 0.03 0.18 -0.04 3.06 3.21 3hymJ1 TYR 286 HB3 -0.06 -0.05 0.02 -0.04 2.98 2.85 3hymJ1 TYR 286 HD2 -0.03 -0.02 -0.13 -0.04 7.15 6.93 3hymJ1 TYR 286 HE2 0.06 -0.05 -0.06 -0.04 6.85 6.76 3hymJ1 LEU 287 H 0.11 0.59 0.09 -0.55 8.37 8.61 3hymJ1 LEU 287 HA 0.02 -0.05 0.30 -0.75 4.35 3.87 3hymJ1 LEU 287 HB2 0.09 -0.04 0.04 -0.04 1.64 1.69 3hymJ1 LEU 287 HB3 0.04 0.12 -0.02 -0.04 1.64 1.74 3hymJ1 LEU 287 HG 0.01 0.03 -0.40 -0.04 1.64 1.24 3hymJ1 LEU 287 HD13 0.07 -0.02 -0.03 -0.04 0.93 0.91 3hymJ1 LEU 287 HD23 0.13 -0.01 -0.14 -0.04 0.89 0.83 3hymJ1 SER 288 H -0.14 0.56 -0.58 -0.55 8.46 7.76 3hymJ1 SER 288 HA -0.14 -0.03 0.25 -0.75 4.49 3.82 3hymJ1 SER 288 HB2 -0.26 -0.21 -0.45 -0.04 3.95 2.99 3hymJ1 SER 288 HB3 -0.16 0.07 -0.04 -0.04 3.93 3.76 3hymJ1 HIS 289 H -0.25 0.56 0.03 -0.55 8.41 8.20 3hymJ1 HIS 289 HA -0.26 0.07 0.67 -0.75 4.63 4.36 3hymJ1 HIS 289 HB2 -0.49 0.17 0.17 -0.04 3.26 3.07 3hymJ1 HIS 289 HB3 -0.28 -0.07 0.03 -0.04 3.20 2.84 3hymJ1 HIS 289 HD2 -0.16 -0.03 0.01 -0.04 6.97 6.74 3hymJ1 HIS 289 HE1 -0.32 -0.00 -0.02 -0.04 7.75 7.36 3hymJ1 LYS 290 H -0.09 0.57 -0.10 -0.55 8.42 8.24 3hymJ1 LYS 290 HA -0.05 0.01 0.51 -0.75 4.32 4.04 3hymJ1 LEU 291 H -0.08 0.51 -0.14 -0.55 8.37 8.11 3hymJ1 LEU 291 HA -0.02 -0.04 0.23 -0.75 4.35 3.76 3hymJ1 LEU 291 HB2 -0.13 0.16 0.04 -0.04 1.64 1.67 3hymJ1 LEU 291 HB3 -0.07 -0.08 0.00 -0.04 1.64 1.45 3hymJ1 LEU 291 HG -0.04 0.38 0.16 -0.04 1.64 2.10 3hymJ1 LEU 291 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.76 3hymJ1 LEU 291 HD23 -0.01 -0.04 -0.06 -0.04 0.89 0.74 3hymJ1 VAL 292 H -0.20 0.22 -0.80 -0.55 8.24 6.92 3hymJ1 VAL 292 HA -0.48 0.04 0.35 -0.75 4.13 3.28 3hymJ1 VAL 292 HB -0.21 0.05 -0.07 -0.04 2.12 1.85 3hymJ1 VAL 292 HG13 -0.71 -0.04 -0.08 -0.04 0.97 0.10 3hymJ1 VAL 292 HG23 -0.35 -0.02 0.07 -0.04 0.95 0.61 3hymJ1 ASP 293 H -0.09 0.44 -0.14 -0.55 8.40 8.06 3hymJ1 ASP 293 HA -0.05 0.02 0.40 -0.75 4.63 4.25 3hymJ1 ASP 293 HB2 -0.05 0.03 0.18 -0.04 2.71 2.83 3hymJ1 ASP 293 HB3 -0.03 0.03 0.26 -0.04 2.70 2.92 3hymJ1 LEU 294 H -0.01 0.33 -0.01 -0.55 8.37 8.13 3hymJ1 LEU 294 HA -0.05 0.13 0.44 -0.75 4.35 4.12 3hymJ1 LEU 294 HB2 0.02 -0.02 0.09 -0.04 1.64 1.68 3hymJ1 LEU 294 HB3 -0.00 -0.03 0.03 -0.04 1.64 1.60 3hymJ1 LEU 294 HG 0.04 0.15 0.02 -0.04 1.64 1.80 3hymJ1 LEU 294 HD13 0.26 0.01 -0.21 -0.04 0.93 0.95 3hymJ1 LEU 294 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 3hymJ1 TYR 295 H 0.03 0.26 -0.54 -0.55 8.29 7.49 3hymJ1 TYR 295 HA -0.05 0.14 0.78 -0.75 4.56 4.68 3hymJ1 TYR 295 HB2 -0.06 0.03 0.05 -0.04 3.06 3.03 3hymJ1 TYR 295 HB3 -0.05 -0.13 0.32 -0.04 2.98 3.08 3hymJ1 TYR 295 HD2 -0.06 -0.11 -0.08 -0.04 7.15 6.85 3hymJ1 TYR 295 HE2 -0.21 -0.02 0.02 -0.04 6.85 6.60 3hymJ1 PRO 296 HA -0.19 0.08 0.47 -0.51 4.44 4.29 3hymJ1 PRO 296 HB2 0.17 -0.05 0.12 -0.04 2.28 2.48 3hymJ1 PRO 296 HB3 0.12 0.02 0.16 -0.04 2.02 2.28 3hymJ1 PRO 296 HG2 0.01 -0.05 0.05 -0.04 2.03 1.99 3hymJ1 PRO 296 HG3 -0.04 0.48 0.07 -0.04 2.03 2.50 3hymJ1 PRO 296 HD2 -0.05 0.04 -0.09 -0.04 3.68 3.53 3hymJ1 PRO 296 HD3 -0.06 0.03 -0.57 -0.04 3.65 3.01 3hymJ1 SER 297 H 0.20 0.07 -0.80 -0.55 8.46 7.39 3hymJ1 SER 297 HA 0.20 0.25 0.90 -0.75 4.49 5.09 3hymJ1 SER 297 HB2 0.07 0.00 0.01 -0.04 3.95 3.99 3hymJ1 SER 297 HB3 0.05 0.04 -0.15 -0.04 3.93 3.83 3hymJ1 ASN 298 H 0.25 0.10 0.09 -0.55 8.53 8.42 3hymJ1 ASN 298 HA 0.09 0.20 0.70 -0.75 4.76 4.99 3hymJ1 ASN 298 HB2 0.18 0.03 0.17 -0.04 2.88 3.22 3hymJ1 ASN 298 HB3 0.09 0.03 0.24 -0.04 2.79 3.11 3hymJ1 ASN 298 HD21 0.06 -0.01 0.04 -0.04 7.03 7.08 3hymJ1 ASN 298 HD22 0.02 0.04 0.07 -0.04 7.74 7.83 3hymJ1 PRO 299 HA 0.36 0.06 0.21 -0.51 4.44 4.56 3hymJ1 PRO 299 HB2 -0.64 -0.02 0.06 -0.04 2.28 1.64 3hymJ1 PRO 299 HB3 -0.18 0.08 0.30 -0.04 2.02 2.17 3hymJ1 PRO 299 HG2 -0.13 0.01 0.13 -0.04 2.03 1.99 3hymJ1 PRO 299 HG3 -0.09 0.16 0.11 -0.04 2.03 2.16 3hymJ1 PRO 299 HD2 -0.13 0.03 0.20 -0.04 3.68 3.73 3hymJ1 PRO 299 HD3 0.01 0.36 0.45 -0.04 3.65 4.43 3hymJ1 VAL 300 H -0.11 0.10 -0.93 -0.55 8.24 6.76 3hymJ1 VAL 300 HA 0.01 0.06 0.57 -0.75 4.13 4.02 3hymJ1 VAL 300 HB 0.04 0.08 -0.07 -0.04 2.12 2.13 3hymJ1 VAL 300 HG13 0.21 -0.00 -0.03 -0.04 0.97 1.11 3hymJ1 VAL 300 HG23 0.03 -0.00 -0.03 -0.04 0.95 0.91 3hymJ1 SER 301 H 0.09 0.73 0.05 -0.55 8.46 8.79 3hymJ1 SER 301 HA -0.12 0.07 0.38 -0.75 4.49 4.06 3hymJ1 SER 301 HB2 -0.62 -0.05 0.00 -0.04 3.95 3.25 3hymJ1 SER 301 HB3 -0.65 -0.05 -0.28 -0.04 3.93 2.91 3hymJ1 TRP 302 H 0.52 0.15 -0.21 -0.55 7.97 7.88 3hymJ1 TRP 302 HA 0.04 0.09 0.46 -0.75 4.62 4.46 3hymJ1 TRP 302 HB2 0.02 0.00 -0.02 -0.04 3.23 3.19 3hymJ1 TRP 302 HB3 0.11 0.19 -0.04 -0.04 3.23 3.45 3hymJ1 TRP 302 HD1 0.34 -0.04 0.02 -0.04 7.22 7.50 3hymJ1 TRP 302 HE1 0.10 0.01 -0.04 -0.04 10.20 10.23 3hymJ1 TRP 302 HE3 -0.03 -0.15 -0.15 -0.04 7.59 7.22 3hymJ1 TRP 302 HZ2 0.02 0.01 -0.02 -0.04 7.44 7.42 3hymJ1 TRP 302 HZ3 -0.01 -0.06 -0.66 -0.04 7.13 6.36 3hymJ1 TRP 302 HH2 0.00 0.50 -0.16 -0.04 7.19 7.49 3hymJ1 PHE 303 H 0.36 0.34 -0.27 -0.55 8.34 8.22 3hymJ1 PHE 303 HA 0.13 0.02 0.44 -0.75 4.62 4.46 3hymJ1 PHE 303 HB2 0.18 0.05 0.10 -0.04 3.15 3.44 3hymJ1 PHE 303 HB3 0.11 0.07 0.10 -0.04 3.06 3.30 3hymJ1 PHE 303 HD2 0.14 0.00 -0.13 -0.04 7.28 7.25 3hymJ1 PHE 303 HE2 0.08 0.13 -0.10 -0.04 7.38 7.45 3hymJ1 PHE 303 HZ 0.05 0.05 -0.05 -0.04 7.32 7.33 3hymJ1 ALA 304 H 0.13 0.50 -0.40 -0.55 8.40 8.09 3hymJ1 ALA 304 HA -0.17 -0.01 0.21 -0.75 4.34 3.60 3hymJ1 ALA 304 HB3 -0.07 0.07 0.09 -0.04 1.41 1.47 3hymJ1 VAL 305 H -0.19 0.41 -0.15 -0.55 8.24 7.76 3hymJ1 VAL 305 HA -0.28 0.09 0.38 -0.75 4.13 3.57 3hymJ1 VAL 305 HB -0.63 0.08 -0.06 -0.04 2.12 1.47 3hymJ1 VAL 305 HG13 -0.34 0.08 0.04 -0.04 0.97 0.72 3hymJ1 VAL 305 HG23 -0.48 -0.02 -0.14 -0.04 0.95 0.28 3hymJ1 GLY 306 H 0.00 0.64 -0.19 -0.55 8.43 8.33 3hymJ1 GLY 306 HA2 0.23 -0.07 0.52 -0.51 4.01 4.18 3hymJ1 GLY 306 HA3 0.13 0.09 0.28 -0.51 4.01 4.01 3hymJ1 CYS 307 H -0.19 0.86 -0.13 -0.55 8.50 8.49 3hymJ1 CYS 307 HA -0.13 -0.04 0.34 -0.75 4.58 4.00 3hymJ1 CYS 307 HB2 -0.36 0.20 0.05 -0.04 2.97 2.82 3hymJ1 CYS 307 HB3 -0.22 -0.04 -0.09 -0.04 2.97 2.58 3hymJ1 TYR 308 H -0.02 0.13 -1.00 -0.55 8.29 6.85 3hymJ1 TYR 308 HA -0.16 0.06 0.47 -0.75 4.56 4.17 3hymJ1 TYR 308 HB2 -0.24 0.02 0.01 -0.04 3.06 2.80 3hymJ1 TYR 308 HB3 -0.42 0.18 0.15 -0.04 2.98 2.86 3hymJ1 TYR 308 HD2 -0.49 -0.01 -0.14 -0.04 7.15 6.48 3hymJ1 TYR 308 HE2 -0.19 0.04 0.01 -0.04 6.85 6.67 3hymJ1 TYR 309 H 0.09 0.39 -0.03 -0.55 8.29 8.19 3hymJ1 TYR 309 HA -0.18 0.01 0.25 -0.75 4.56 3.89 3hymJ1 TYR 309 HB2 0.05 0.03 0.09 -0.04 3.06 3.19 3hymJ1 TYR 309 HB3 0.05 -0.10 -0.06 -0.04 2.98 2.82 3hymJ1 TYR 309 HD2 -0.05 0.06 -0.02 -0.04 7.15 7.10 3hymJ1 TYR 309 HE2 -0.28 -0.03 -0.06 -0.04 6.85 6.44 3hymJ1 LEU 310 H -0.03 0.19 -0.70 -0.55 8.37 7.28 3hymJ1 LEU 310 HA -0.02 0.03 0.38 -0.75 4.35 3.98 3hymJ1 LEU 310 HB2 -0.06 0.13 0.01 -0.04 1.64 1.69 3hymJ1 LEU 310 HB3 -0.05 -0.05 0.01 -0.04 1.64 1.52 3hymJ1 LEU 310 HG 0.03 0.25 -0.15 -0.04 1.64 1.73 3hymJ1 LEU 310 HD13 0.03 -0.03 -0.16 -0.04 0.93 0.73 3hymJ1 LEU 310 HD23 0.00 -0.02 -0.18 -0.04 0.89 0.65 3hymJ1 VAL 312 HA -0.13 -0.06 0.30 -0.75 4.13 3.48 3hymJ1 VAL 312 HB -0.24 0.01 0.13 -0.04 2.12 1.98 3hymJ1 VAL 312 HG13 -0.58 0.06 -0.03 -0.04 0.97 0.38 3hymJ1 VAL 312 HG23 -0.14 -0.17 0.13 -0.04 0.95 0.74 3hymJ1 GLY 313 H -0.11 0.08 0.09 -0.55 8.43 7.95 3hymJ1 GLY 313 HA2 -0.03 -0.00 0.37 -0.51 4.01 3.84 3hymJ1 GLY 313 HA3 -0.02 0.08 0.13 -0.51 4.01 3.68 3hymJ1 HIS 314 H 0.05 0.37 -0.53 -0.55 8.41 7.76 3hymJ1 HIS 314 HA 0.00 0.13 0.30 -0.75 4.63 4.31 3hymJ1 HIS 314 HB2 -0.01 0.00 -0.00 -0.04 3.26 3.21 3hymJ1 HIS 314 HB3 0.01 0.05 0.03 -0.04 3.20 3.25 3hymJ1 HIS 314 HD2 -0.00 -0.01 0.03 -0.04 6.97 6.95 3hymJ1 HIS 314 HE1 -0.01 0.01 0.05 -0.04 7.75 7.76 3hymJ1 LYS 315 H 0.17 0.09 -1.13 -0.55 8.42 7.00 3hymJ1 LYS 315 HA 0.14 0.07 0.65 -0.75 4.32 4.42 3hymJ1 ASN 316 H 0.22 0.70 -0.99 -0.55 8.53 7.92 3hymJ1 ASN 316 HA 0.08 0.07 0.16 -0.75 4.76 4.33 3hymJ1 ASN 316 HB2 0.23 0.06 0.02 -0.04 2.88 3.14 3hymJ1 ASN 316 HB3 0.15 0.00 -0.01 -0.04 2.79 2.90 3hymJ1 ASN 316 HD21 -0.04 0.20 0.05 -0.04 7.03 7.20 3hymJ1 ASN 316 HD22 0.06 -0.02 -0.02 -0.04 7.74 7.73 3hymJ1 GLU 317 H 0.03 0.09 -0.43 -0.55 8.60 7.74 3hymJ1 GLU 317 HA -0.06 0.13 0.58 -0.75 4.29 4.18 3hymJ1 GLU 317 HB2 -0.18 -0.02 0.02 -0.04 2.09 1.86 3hymJ1 GLU 317 HB3 -0.12 0.02 0.02 -0.04 1.99 1.87 3hymJ1 GLU 317 HG2 -0.07 0.02 0.01 -0.04 2.34 2.26 3hymJ1 GLU 317 HG3 -0.04 0.03 -0.02 -0.04 2.34 2.26 3hymJ1 HIS 318 H 0.06 0.16 -0.08 -0.55 8.41 8.00 3hymJ1 HIS 318 HA -0.15 0.04 0.36 -0.75 4.63 4.12 3hymJ1 HIS 318 HB2 -0.49 0.19 0.20 -0.04 3.26 3.12 3hymJ1 HIS 318 HB3 -0.27 -0.01 -0.03 -0.04 3.20 2.85 3hymJ1 HIS 318 HD2 -0.06 -0.07 0.11 -0.04 6.97 6.91 3hymJ1 HIS 318 HE1 0.01 0.00 -0.00 -0.04 7.75 7.72 3hymJ1 ALA 319 H 0.06 0.50 -0.08 -0.55 8.40 8.34 3hymJ1 ALA 319 HA 0.34 0.00 0.34 -0.75 4.34 4.26 3hymJ1 ALA 319 HB3 0.15 0.04 -0.06 -0.04 1.41 1.49 3hymJ1 ARG 320 H -0.01 0.37 -0.37 -0.55 8.46 7.90 3hymJ1 ARG 320 HA -0.00 -0.01 0.37 -0.75 4.34 3.94 3hymJ1 ARG 320 HB2 -0.20 0.18 0.12 -0.04 1.90 1.95 3hymJ1 ARG 320 HB3 -0.10 0.11 0.01 -0.04 1.80 1.78 3hymJ1 ARG 320 HG2 -0.16 -0.05 -0.00 -0.04 1.67 1.41 3hymJ1 ARG 320 HG3 -0.79 -0.01 0.05 -0.04 1.67 0.88 3hymJ1 ARG 320 HD2 -0.20 -0.02 -0.03 -0.04 3.22 2.93 3hymJ1 ARG 320 HD3 -1.29 -0.04 -0.04 -0.04 3.22 1.81 3hymJ1 ARG 321 H -0.02 0.39 -0.58 -0.55 8.46 7.70 3hymJ1 ARG 321 HA -0.05 0.02 0.48 -0.75 4.34 4.04 3hymJ1 ARG 321 HB2 -0.17 0.11 0.12 -0.04 1.90 1.92 3hymJ1 ARG 321 HB3 -0.37 0.06 0.07 -0.04 1.80 1.52 3hymJ1 ARG 321 HG2 -0.21 -0.03 0.01 -0.04 1.67 1.40 3hymJ1 ARG 321 HG3 -0.12 -0.03 0.02 -0.04 1.67 1.50 3hymJ1 ARG 321 HD2 -0.14 -0.03 -0.03 -0.04 3.22 2.97 3hymJ1 ARG 321 HD3 -0.21 -0.00 -0.05 -0.04 3.22 2.92 3hymJ1 TYR 322 H 0.17 0.44 -0.08 -0.55 8.29 8.27 3hymJ1 TYR 322 HA 0.20 0.10 0.66 -0.75 4.56 4.76 3hymJ1 TYR 322 HB2 0.17 0.08 0.13 -0.04 3.06 3.40 3hymJ1 TYR 322 HB3 0.30 -0.04 0.04 -0.04 2.98 3.23 3hymJ1 TYR 322 HD2 0.22 0.00 -0.24 -0.04 7.15 7.10 3hymJ1 TYR 322 HE2 -0.08 -0.04 -0.11 -0.04 6.85 6.57 3hymJ1 LEU 323 H 0.20 0.60 -0.01 -0.55 8.37 8.61 3hymJ1 LEU 323 HA 0.12 0.00 0.30 -0.75 4.35 4.02 3hymJ1 LEU 323 HB2 0.32 0.11 0.09 -0.04 1.64 2.12 3hymJ1 LEU 323 HB3 0.09 0.01 0.01 -0.04 1.64 1.72 3hymJ1 LEU 323 HG 0.18 0.02 -0.01 -0.04 1.64 1.79 3hymJ1 LEU 323 HD13 0.14 -0.00 -0.31 -0.04 0.93 0.72 3hymJ1 LEU 323 HD23 0.19 0.01 -0.02 -0.04 0.89 1.03 3hymJ1 SER 324 H -0.05 0.42 -0.29 -0.55 8.46 8.00 3hymJ1 SER 324 HA -0.52 0.01 0.52 -0.75 4.49 3.74 3hymJ1 SER 324 HB2 -0.19 -0.06 0.11 -0.04 3.95 3.77 3hymJ1 SER 324 HB3 -0.20 0.06 0.09 -0.04 3.93 3.83 3hymJ1 LYS 325 H -0.15 0.35 -0.87 -0.55 8.42 7.20 3hymJ1 LYS 325 HA -0.40 0.11 0.65 -0.75 4.32 3.92 3hymJ1 ALA 326 H -0.15 0.34 -0.05 -0.55 8.40 7.99 3hymJ1 ALA 326 HA -0.21 0.02 0.63 -0.75 4.34 4.02 3hymJ1 ALA 326 HB3 -0.01 0.01 0.14 -0.04 1.41 1.51 3hymJ1 THR 327 H -0.36 0.33 -0.22 -0.55 8.28 7.48 3hymJ1 THR 327 HA -0.32 0.23 0.22 -0.75 4.39 3.76 3hymJ1 THR 327 HB -0.53 0.00 -0.05 -0.04 4.32 3.70 3hymJ1 THR 327 HG23 -1.36 0.10 -0.04 -0.04 1.22 -0.12 3hymJ1 THR 328 H -0.25 0.46 -0.14 -0.55 8.28 7.80 3hymJ1 THR 328 HA -0.08 0.01 0.29 -0.75 4.39 3.85 3hymJ1 THR 328 HB -0.13 -0.02 0.09 -0.04 4.32 4.23 3hymJ1 THR 328 HG23 -0.07 -0.03 0.05 -0.04 1.22 1.13 3hymJ1 LEU 329 H -0.22 -0.06 -1.56 -0.55 8.37 5.98 3hymJ1 LEU 329 HA -0.16 0.09 0.79 -0.75 4.35 4.31 3hymJ1 LEU 329 HB2 -0.42 0.53 0.13 -0.04 1.64 1.84 3hymJ1 LEU 329 HB3 -0.22 -0.02 0.17 -0.04 1.64 1.53 3hymJ1 LEU 329 HG -0.13 -0.03 0.04 -0.04 1.64 1.48 3hymJ1 LEU 329 HD13 -0.29 -0.00 0.05 -0.04 0.93 0.64 3hymJ1 LEU 329 HD23 -0.38 -0.04 -0.11 -0.04 0.89 0.33 3hymJ1 GLU 330 H -0.13 0.93 0.15 -0.55 8.60 9.00 3hymJ1 GLU 330 HA 0.01 0.10 0.91 -0.75 4.29 4.56 3hymJ1 GLU 330 HB2 -0.02 0.05 0.03 -0.04 2.09 2.11 3hymJ1 GLU 330 HB3 -0.02 0.03 0.29 -0.04 1.99 2.25 3hymJ1 GLU 330 HG2 0.17 -0.21 -0.03 -0.04 2.34 2.22 3hymJ1 GLU 330 HG3 0.08 0.03 0.07 -0.04 2.34 2.47 3hymJ1 LYS 331 H 0.05 0.19 0.05 -0.55 8.42 8.15 3hymJ1 LYS 331 HA 0.17 0.04 0.44 -0.75 4.32 4.23 3hymJ1 LYS 331 HB2 0.12 -0.04 0.04 -0.04 1.87 1.94 3hymJ1 LYS 331 HB3 0.24 -0.01 0.05 -0.04 1.79 2.03 3hymJ1 LYS 331 HG2 0.04 0.20 -0.03 -0.04 1.46 1.63 3hymJ1 LYS 331 HG3 0.07 -0.03 -0.02 -0.04 1.46 1.44 3hymJ1 LYS 331 HD2 0.26 -0.03 -0.04 -0.04 1.69 1.84 3hymJ1 LYS 331 HD3 0.13 -0.05 -0.26 -0.04 1.68 1.45 3hymJ1 LYS 331 HE2 0.02 0.03 -0.09 -0.04 2.99 2.91 3hymJ1 LYS 331 HE3 0.07 -0.02 -0.05 -0.04 2.99 2.95 3hymJ1 THR 332 H 0.13 -0.01 -0.49 -0.55 8.28 7.37 3hymJ1 THR 332 HA 0.19 0.20 0.58 -0.75 4.39 4.60 3hymJ1 THR 332 HB 0.09 0.02 0.11 -0.04 4.32 4.50 3hymJ1 THR 332 HG23 0.08 0.00 -0.04 -0.04 1.22 1.22 3hymJ1 TYR 333 H 0.21 0.53 -0.30 -0.55 8.29 8.18 3hymJ1 TYR 333 HA 0.02 0.03 0.62 -0.75 4.56 4.49 3hymJ1 TYR 333 HB2 -0.02 0.01 0.16 -0.04 3.06 3.16 3hymJ1 TYR 333 HB3 -0.09 0.06 0.16 -0.04 2.98 3.06 3hymJ1 TYR 333 HD2 -0.08 -0.03 -0.05 -0.04 7.15 6.95 3hymJ1 TYR 333 HE2 -0.33 0.01 -0.06 -0.04 6.85 6.43 3hymJ1 GLY 334 H -0.12 0.25 0.24 -0.55 8.43 8.25 3hymJ1 GLY 334 HA2 0.35 0.10 0.31 -0.51 4.01 4.26 3hymJ1 GLY 334 HA3 0.05 0.13 0.35 -0.51 4.01 4.03 3hymJ1 PRO 335 HA -0.04 0.07 0.40 -0.51 4.44 4.37 3hymJ1 PRO 335 HB2 -1.02 0.02 -0.06 -0.04 2.28 1.19 3hymJ1 PRO 335 HB3 -0.38 0.07 0.07 -0.04 2.02 1.74 3hymJ1 PRO 335 HG2 -0.71 0.06 0.04 -0.04 2.03 1.39 3hymJ1 PRO 335 HG3 -0.29 0.09 0.05 -0.04 2.03 1.84 3hymJ1 PRO 335 HD2 -1.13 0.05 0.00 -0.04 3.68 2.56 3hymJ1 PRO 335 HD3 -0.34 0.15 0.19 -0.04 3.65 3.60 3hymJ1 ALA 336 H -0.05 0.24 -0.54 -0.55 8.40 7.50 3hymJ1 ALA 336 HA 0.40 0.08 0.61 -0.75 4.34 4.68 3hymJ1 ALA 336 HB3 0.06 0.07 0.02 -0.04 1.41 1.53 3hymJ1 TRP 337 H 0.17 0.39 -0.13 -0.55 7.97 7.86 3hymJ1 TRP 337 HA 0.09 0.04 0.50 -0.75 4.62 4.49 3hymJ1 TRP 337 HB2 0.03 0.13 0.19 -0.04 3.23 3.54 3hymJ1 TRP 337 HB3 0.04 0.08 0.01 -0.04 3.23 3.32 3hymJ1 TRP 337 HD1 0.02 -0.03 -0.25 -0.04 7.22 6.92 3hymJ1 TRP 337 HE1 0.01 0.48 0.07 -0.04 10.20 10.71 3hymJ1 TRP 337 HE3 0.11 -0.07 0.07 -0.04 7.59 7.66 3hymJ1 TRP 337 HZ2 -0.03 -0.00 -0.01 -0.04 7.44 7.35 3hymJ1 TRP 337 HZ3 0.09 -0.01 -0.04 -0.04 7.13 7.13 3hymJ1 TRP 337 HH2 -0.05 -0.02 -0.04 -0.04 7.19 7.04 3hymJ1 ILE 338 H 0.20 0.39 -0.06 -0.55 8.25 8.23 3hymJ1 ILE 338 HA 0.11 0.08 0.43 -0.75 4.18 4.04 3hymJ1 ILE 338 HB 0.13 0.03 0.03 -0.04 1.89 2.04 3hymJ1 ILE 338 HG12 -0.08 -0.02 -0.04 -0.04 1.49 1.31 3hymJ1 ILE 338 HG13 0.22 -0.02 -0.03 -0.04 1.21 1.34 3hymJ1 ILE 338 HG23 0.11 0.05 -0.18 -0.04 0.93 0.87 3hymJ1 ILE 338 HD13 0.19 0.01 -0.19 -0.04 0.88 0.85 3hymJ1 ALA 339 H 0.16 0.26 -0.43 -0.55 8.40 7.85 3hymJ1 ALA 339 HA 0.03 0.09 0.53 -0.75 4.34 4.23 3hymJ1 ALA 339 HB3 0.22 0.03 0.02 -0.04 1.41 1.64 3hymJ1 TYR 340 H 0.21 0.50 -0.17 -0.55 8.29 8.28 3hymJ1 TYR 340 HA -0.05 0.00 0.38 -0.75 4.56 4.14 3hymJ1 TYR 340 HB2 -0.06 0.22 0.13 -0.04 3.06 3.31 3hymJ1 TYR 340 HB3 0.17 0.05 0.09 -0.04 2.98 3.25 3hymJ1 TYR 340 HD2 0.18 -0.01 -0.04 -0.04 7.15 7.24 3hymJ1 TYR 340 HE2 0.17 0.15 0.04 -0.04 6.85 7.17 3hymJ1 GLY 341 H 0.01 0.40 -0.37 -0.55 8.43 7.92 3hymJ1 GLY 341 HA2 -0.07 0.05 0.46 -0.51 4.01 3.95 3hymJ1 GLY 341 HA3 -0.70 0.11 0.28 -0.51 4.01 3.19 3hymJ1 HIS 342 H -0.19 0.41 -0.17 -0.55 8.41 7.92 3hymJ1 HIS 342 HA 0.04 -0.04 0.34 -0.75 4.63 4.21 3hymJ1 HIS 342 HB2 -0.01 0.24 0.14 -0.04 3.26 3.59 3hymJ1 HIS 342 HB3 -0.05 -0.01 -0.03 -0.04 3.20 3.07 3hymJ1 HIS 342 HD2 0.01 -0.04 -0.04 -0.04 6.97 6.86 3hymJ1 HIS 342 HE1 -0.96 -0.03 -0.06 -0.04 7.75 6.66 3hymJ1 SER 343 H -0.08 0.38 -0.62 -0.55 8.46 7.60 3hymJ1 SER 343 HA -0.10 0.04 0.37 -0.75 4.49 4.05 3hymJ1 SER 343 HB2 -0.21 -0.06 0.03 -0.04 3.95 3.67 3hymJ1 SER 343 HB3 -0.18 0.06 0.04 -0.04 3.93 3.81 3hymJ1 PHE 344 H -0.18 0.48 -0.04 -0.55 8.34 8.06 3hymJ1 PHE 344 HA -0.10 0.07 0.63 -0.75 4.62 4.47 3hymJ1 PHE 344 HB2 -0.15 0.09 0.07 -0.04 3.15 3.12 3hymJ1 PHE 344 HB3 -0.10 -0.03 -0.05 -0.04 3.06 2.84 3hymJ1 PHE 344 HD2 -0.19 0.01 -0.07 -0.04 7.28 6.99 3hymJ1 PHE 344 HE2 -0.33 -0.02 -0.06 -0.04 7.38 6.94 3hymJ1 PHE 344 HZ -0.11 -0.02 -0.04 -0.04 7.32 7.11 3hymJ1 ALA 345 H 0.09 0.71 -0.03 -0.55 8.40 8.63 3hymJ1 ALA 345 HA -0.02 -0.06 0.16 -0.75 4.34 3.67 3hymJ1 ALA 345 HB3 0.17 0.02 -0.02 -0.04 1.41 1.54 3hymJ1 VAL 346 H -0.01 0.38 -0.50 -0.55 8.24 7.56 3hymJ1 VAL 346 HA -0.03 0.10 0.69 -0.75 4.13 4.13 3hymJ1 VAL 346 HB -0.07 -0.05 0.08 -0.04 2.12 2.05 3hymJ1 VAL 346 HG13 -0.06 0.09 0.02 -0.04 0.97 0.98 3hymJ1 VAL 346 HG23 -0.06 0.03 -0.08 -0.04 0.95 0.81 3hymJ1 GLU 347 H -0.01 0.31 -0.20 -0.55 8.60 8.15 3hymJ1 GLU 347 HA 0.00 0.10 0.73 -0.75 4.29 4.38 3hymJ1 GLU 347 HB2 0.05 0.06 0.22 -0.04 2.09 2.38 3hymJ1 GLU 347 HB3 0.04 -0.08 0.15 -0.04 1.99 2.06 3hymJ1 GLU 347 HG2 -0.01 0.10 0.05 -0.04 2.34 2.44 3hymJ1 GLU 347 HG3 0.01 -0.04 0.05 -0.04 2.34 2.31 3hymJ1 SER 348 H -0.06 0.19 -0.69 -0.55 8.46 7.35 3hymJ1 SER 348 HA -0.28 0.10 0.20 -0.75 4.49 3.76 3hymJ1 SER 348 HB2 -0.00 0.20 -0.07 -0.04 3.95 4.03 3hymJ1 SER 348 HB3 0.00 -0.09 0.19 -0.04 3.93 4.00 3hymJ1 GLU 349 H -0.03 0.40 -0.37 -0.55 8.60 8.04 3hymJ1 GLU 349 HA -0.01 0.15 0.75 -0.75 4.29 4.43 3hymJ1 GLU 349 HB2 0.05 -0.05 0.12 -0.04 2.09 2.17 3hymJ1 GLU 349 HB3 -0.05 -0.07 0.07 -0.04 1.99 1.90 3hymJ1 GLU 349 HG2 0.03 0.04 -0.09 -0.04 2.34 2.28 3hymJ1 GLU 349 HG3 0.05 0.11 -0.24 -0.04 2.34 2.22 3hymJ1 HIS 350 H 0.04 0.39 -0.09 -0.55 8.41 8.21 3hymJ1 HIS 350 HA 0.02 0.02 0.05 -0.75 4.63 3.97 3hymJ1 HIS 350 HB2 -0.01 -0.02 0.04 -0.04 3.26 3.23 3hymJ1 HIS 350 HB3 -0.02 0.06 -0.01 -0.04 3.20 3.19 3hymJ1 HIS 350 HD2 0.02 0.03 0.09 -0.04 6.97 7.06 3hymJ1 HIS 350 HE1 0.04 0.00 -0.03 -0.04 7.75 7.72 3hymJ1 ASP 351 H 0.04 0.07 -0.20 -0.55 8.40 7.76 3hymJ1 ASP 351 HA -0.00 0.11 0.36 -0.75 4.63 4.34 3hymJ1 ASP 351 HB2 -0.06 -0.03 0.04 -0.04 2.71 2.62 3hymJ1 ASP 351 HB3 -0.03 0.04 0.03 -0.04 2.70 2.70 3hymJ1 GLN 352 H -0.19 0.12 -0.17 -0.55 8.47 7.68 3hymJ1 GLN 352 HA -0.26 0.09 0.40 -0.75 4.36 3.84 3hymJ1 GLN 352 HB2 -1.33 0.05 -0.01 -0.04 2.15 0.81 3hymJ1 GLN 352 HB3 -1.09 0.00 0.05 -0.04 2.02 0.94 3hymJ1 GLN 352 HG2 -0.26 -0.02 -0.04 -0.04 2.40 2.04 3hymJ1 GLN 352 HG3 -0.28 -0.04 0.02 -0.04 2.39 2.05 3hymJ1 GLN 352 HE21 -0.13 0.00 -0.02 -0.04 6.97 6.78 3hymJ1 GLN 352 HE22 -0.41 0.01 -0.01 -0.04 7.69 7.24 3hymJ1 ALA 353 H -0.12 0.33 -0.29 -0.55 8.40 7.78 3hymJ1 ALA 353 HA -0.08 0.03 0.54 -0.75 4.34 4.07 3hymJ1 ALA 353 HB3 0.08 0.00 -0.03 -0.04 1.41 1.42 3hymJ1 ALA 355 HA 0.15 -0.09 0.34 -0.75 4.34 3.99 3hymJ1 ALA 355 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 3hymJ1 ALA 356 H -0.04 0.45 -1.01 -0.55 8.40 7.25 3hymJ1 ALA 356 HA 0.01 0.01 0.50 -0.75 4.34 4.11 3hymJ1 ALA 356 HB3 0.12 0.09 0.13 -0.04 1.41 1.71 3hymJ1 TYR 357 H -0.20 0.53 0.20 -0.55 8.29 8.27 3hymJ1 TYR 357 HA 0.00 0.05 0.53 -0.75 4.56 4.38 3hymJ1 TYR 357 HB2 -0.26 0.03 -0.00 -0.04 3.06 2.78 3hymJ1 TYR 357 HB3 -0.14 0.02 0.05 -0.04 2.98 2.87 3hymJ1 TYR 357 HD2 -0.07 -0.02 -0.02 -0.04 7.15 7.01 3hymJ1 TYR 357 HE2 -0.22 0.05 -0.02 -0.04 6.85 6.63 3hymJ1 PHE 358 H 0.08 0.19 -0.31 -0.55 8.34 7.74 3hymJ1 PHE 358 HA 0.09 0.08 0.55 -0.75 4.62 4.59 3hymJ1 PHE 358 HB2 -0.02 0.11 0.08 -0.04 3.15 3.28 3hymJ1 PHE 358 HB3 0.00 0.01 -0.05 -0.04 3.06 2.98 3hymJ1 PHE 358 HD2 0.07 0.06 -0.01 -0.04 7.28 7.36 3hymJ1 PHE 358 HE2 0.17 0.02 -0.07 -0.04 7.38 7.46 3hymJ1 PHE 358 HZ 0.30 -0.02 -0.09 -0.04 7.32 7.48 3hymJ1 THR 359 H -0.03 0.53 -0.09 -0.55 8.28 8.14 3hymJ1 THR 359 HA -0.18 0.04 0.51 -0.75 4.39 4.00 3hymJ1 THR 359 HB -1.06 -0.03 0.05 -0.04 4.32 3.23 3hymJ1 THR 359 HG23 -0.52 0.09 0.06 -0.04 1.22 0.82 3hymJ1 ALA 360 H 0.01 0.37 -0.38 -0.55 8.40 7.86 3hymJ1 ALA 360 HA 0.10 0.01 0.46 -0.75 4.34 4.15 3hymJ1 ALA 360 HB3 0.18 -0.00 -0.01 -0.04 1.41 1.53 3hymJ1 ALA 361 H 0.09 0.40 -0.18 -0.55 8.40 8.17 3hymJ1 ALA 361 HA 0.09 0.03 0.39 -0.75 4.34 4.11 3hymJ1 ALA 361 HB3 0.13 0.02 0.09 -0.04 1.41 1.62 3hymJ1 GLN 362 H 0.05 0.19 -0.56 -0.55 8.47 7.60 3hymJ1 GLN 362 HA 0.04 0.04 0.48 -0.75 4.36 4.17 3hymJ1 GLN 362 HB2 -0.02 0.11 0.08 -0.04 2.15 2.28 3hymJ1 GLN 362 HB3 0.00 -0.08 0.02 -0.04 2.02 1.91 3hymJ1 GLN 362 HG2 0.03 0.42 0.17 -0.04 2.40 2.98 3hymJ1 GLN 362 HG3 -0.02 -0.10 0.03 -0.04 2.39 2.26 3hymJ1 GLN 362 HE21 0.09 -0.07 -0.05 -0.04 6.97 6.90 3hymJ1 GLN 362 HE22 0.14 0.14 0.00 -0.04 7.69 7.94 3hymJ1 LEU 363 H 0.03 0.25 -0.12 -0.55 8.37 7.97 3hymJ1 LEU 363 HA 0.04 0.05 0.32 -0.75 4.35 4.00 3hymJ1 LEU 363 HB2 0.09 0.01 0.18 -0.04 1.64 1.88 3hymJ1 LEU 363 HB3 0.07 -0.05 0.17 -0.04 1.64 1.79 3hymJ1 LEU 363 HG 0.01 0.01 0.03 -0.04 1.64 1.65 3hymJ1 LEU 363 HD13 0.16 -0.00 -0.12 -0.04 0.93 0.93 3hymJ1 LEU 363 HD23 0.07 0.04 0.06 -0.04 0.89 1.02 3hymJ1 LYS 365 HA 0.05 0.23 0.35 -0.75 4.32 4.20 3hymJ1 LYS 365 HB2 0.03 -0.05 0.03 -0.04 1.87 1.83 3hymJ1 LYS 365 HB3 0.03 -0.08 -0.04 -0.04 1.79 1.66 3hymJ1 LYS 365 HG2 0.03 -0.09 0.07 -0.04 1.46 1.43 3hymJ1 LYS 365 HG3 0.04 0.25 0.14 -0.04 1.46 1.85 3hymJ1 LYS 365 HD2 0.02 0.04 -0.00 -0.04 1.69 1.71 3hymJ1 LYS 365 HD3 0.02 -0.12 0.01 -0.04 1.68 1.55 3hymJ1 LYS 365 HE2 0.02 -0.09 0.04 -0.04 2.99 2.92 3hymJ1 LYS 365 HE3 0.02 0.11 0.16 -0.04 2.99 3.24 3hymJ1 GLY 366 H 0.05 0.15 0.18 -0.55 8.43 8.25 3hymJ1 GLY 366 HA2 0.03 0.07 0.40 -0.51 4.01 4.00 3hymJ1 GLY 366 HA3 0.03 -0.07 0.35 -0.51 4.01 3.81 3hymJ1 CYS 367 H 0.11 0.13 -0.43 -0.55 8.50 7.76 3hymJ1 CYS 367 HA 0.34 0.10 0.51 -0.75 4.58 4.77 3hymJ1 CYS 367 HB2 0.25 -0.00 -0.00 -0.04 2.97 3.17 3hymJ1 CYS 367 HB3 0.16 0.08 -0.04 -0.04 2.97 3.14 3hymJ1 HIS 368 H 0.52 0.05 0.20 -0.55 8.41 8.64 3hymJ1 HIS 368 HA 0.09 0.25 0.75 -0.75 4.63 4.97 3hymJ1 HIS 368 HB2 0.08 0.03 0.22 -0.04 3.26 3.55 3hymJ1 HIS 368 HB3 0.12 0.04 0.10 -0.04 3.20 3.42 3hymJ1 HIS 368 HD2 0.05 -0.00 -0.04 -0.04 6.97 6.94 3hymJ1 HIS 368 HE1 0.12 0.00 0.07 -0.04 7.75 7.90 3hymJ1 LEU 369 H -0.14 -0.05 0.03 -0.55 8.37 7.66 3hymJ1 LEU 369 HA -0.36 0.08 0.38 -0.75 4.35 3.69 3hymJ1 LEU 369 HB2 0.02 -0.01 0.05 -0.04 1.64 1.66 3hymJ1 LEU 369 HB3 0.13 -0.00 -0.08 -0.04 1.64 1.65 3hymJ1 LEU 369 HG -0.39 -0.06 0.06 -0.04 1.64 1.21 3hymJ1 LEU 369 HD13 0.04 0.00 -0.03 -0.04 0.93 0.90 3hymJ1 LEU 369 HD23 -0.12 0.02 -0.02 -0.04 0.89 0.73 3hymJ1 PRO 370 HA 0.15 0.01 0.22 -0.51 4.44 4.30 3hymJ1 PRO 370 HB2 0.09 0.11 0.00 -0.04 2.28 2.45 3hymJ1 PRO 370 HB3 0.13 0.05 0.04 -0.04 2.02 2.21 3hymJ1 PRO 370 HG2 0.11 0.19 -0.18 -0.04 2.03 2.11 3hymJ1 PRO 370 HG3 0.12 -0.04 -0.14 -0.04 2.03 1.94 3hymJ1 PRO 370 HD2 0.08 0.23 -0.54 -0.04 3.68 3.42 3hymJ1 PRO 370 HD3 0.08 -0.04 -0.06 -0.04 3.65 3.59 3hymJ1 LEU 372 HA 0.06 -0.08 0.27 -0.75 4.35 3.85 3hymJ1 LEU 372 HB2 -0.05 0.01 0.08 -0.04 1.64 1.64 3hymJ1 LEU 372 HB3 -0.39 0.18 0.07 -0.04 1.64 1.45 3hymJ1 LEU 372 HG -0.97 -0.02 -0.34 -0.04 1.64 0.28 3hymJ1 LEU 372 HD13 0.16 -0.02 -0.01 -0.04 0.93 1.02 3hymJ1 LEU 372 HD23 -0.18 -0.01 -0.15 -0.04 0.89 0.52 3hymJ1 TYR 373 H -0.17 0.53 -1.09 -0.55 8.29 7.01 3hymJ1 TYR 373 HA -0.16 0.05 0.72 -0.75 4.56 4.42 3hymJ1 TYR 373 HB2 -0.71 0.12 0.10 -0.04 3.06 2.53 3hymJ1 TYR 373 HB3 -0.87 -0.08 0.02 -0.04 2.98 2.01 3hymJ1 TYR 373 HD2 -0.05 0.03 -0.08 -0.04 7.15 7.02 3hymJ1 TYR 373 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.71 3hymJ1 ILE 374 H -0.23 0.73 0.26 -0.55 8.25 8.46 3hymJ1 ILE 374 HA -0.36 0.06 0.57 -0.75 4.18 3.69 3hymJ1 ILE 374 HB -0.65 -0.00 -0.17 -0.04 1.89 1.03 3hymJ1 ILE 374 HG12 -0.16 0.28 0.09 -0.04 1.49 1.66 3hymJ1 ILE 374 HG13 0.07 -0.03 -0.14 -0.04 1.21 1.08 3hymJ1 ILE 374 HG23 -1.05 -0.01 -0.10 -0.04 0.93 -0.26 3hymJ1 ILE 374 HD13 -0.11 -0.02 -0.17 -0.04 0.88 0.55 3hymJ1 GLY 375 H -0.23 0.23 -0.38 -0.55 8.43 7.51 3hymJ1 GLY 375 HA2 -0.41 0.03 0.42 -0.51 4.01 3.53 3hymJ1 GLY 375 HA3 -0.78 0.11 0.16 -0.51 4.01 3.00 3hymJ1 LEU 376 H -0.21 0.24 -0.36 -0.55 8.37 7.49 3hymJ1 LEU 376 HA 0.24 0.03 0.47 -0.75 4.35 4.33 3hymJ1 LEU 376 HB2 0.19 0.16 0.16 -0.04 1.64 2.11 3hymJ1 LEU 376 HB3 0.11 0.08 0.23 -0.04 1.64 2.02 3hymJ1 LEU 376 HG 0.16 -0.04 -0.17 -0.04 1.64 1.55 3hymJ1 LEU 376 HD13 0.23 -0.02 0.01 -0.04 0.93 1.12 3hymJ1 LEU 376 HD23 0.23 0.00 -0.04 -0.04 0.89 1.04 3hymJ1 GLU 377 H -0.09 0.87 0.05 -0.55 8.60 8.88 3hymJ1 GLU 377 HA 0.10 0.02 0.41 -0.75 4.29 4.07 3hymJ1 GLU 377 HB2 -0.15 0.06 0.10 -0.04 2.09 2.06 3hymJ1 GLU 377 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 3hymJ1 GLU 377 HG2 0.04 0.12 0.04 -0.04 2.34 2.50 3hymJ1 GLU 377 HG3 0.25 -0.06 -0.01 -0.04 2.34 2.48 3hymJ1 TYR 378 H -0.10 0.44 -0.54 -0.55 8.29 7.54 3hymJ1 TYR 378 HA -0.08 0.09 0.63 -0.75 4.56 4.45 3hymJ1 TYR 378 HB2 -0.30 0.16 0.05 -0.04 3.06 2.93 3hymJ1 TYR 378 HB3 -0.15 -0.09 -0.18 -0.04 2.98 2.52 3hymJ1 TYR 378 HD2 -0.44 -0.01 -0.22 -0.04 7.15 6.44 3hymJ1 TYR 378 HE2 -0.33 -0.02 -0.11 -0.04 6.85 6.36 3hymJ1 GLY 379 H 0.04 0.64 -0.05 -0.55 8.43 8.51 3hymJ1 GLY 379 HA2 0.08 -0.10 0.26 -0.51 4.01 3.75 3hymJ1 GLY 379 HA3 0.14 0.12 0.30 -0.51 4.01 4.07 3hymJ1 LEU 380 H 0.07 0.43 -0.38 -0.55 8.37 7.94 3hymJ1 LEU 380 HA 0.07 0.08 0.45 -0.75 4.35 4.20 3hymJ1 LEU 380 HB2 0.09 0.04 -0.03 -0.04 1.64 1.71 3hymJ1 LEU 380 HB3 0.13 -0.03 0.06 -0.04 1.64 1.76 3hymJ1 LEU 380 HG 0.13 0.48 0.01 -0.04 1.64 2.22 3hymJ1 LEU 380 HD13 0.20 -0.03 -0.09 -0.04 0.93 0.97 3hymJ1 LEU 380 HD23 0.13 -0.02 -0.08 -0.04 0.89 0.88 3hymJ1 THR 381 H -0.00 0.24 -0.61 -0.55 8.28 7.36 3hymJ1 THR 381 HA -0.11 0.19 0.85 -0.75 4.39 4.57 3hymJ1 THR 381 HB -0.06 -0.07 0.18 -0.04 4.32 4.32 3hymJ1 THR 381 HG23 -0.25 0.03 -0.03 -0.04 1.22 0.92 3hymJ1 ASN 382 H 0.02 0.32 -0.45 -0.55 8.53 7.88 3hymJ1 ASN 382 HA 0.03 0.07 0.28 -0.75 4.76 4.38 3hymJ1 ASN 382 HB2 0.01 0.20 -0.07 -0.04 2.88 2.98 3hymJ1 ASN 382 HB3 0.01 -0.08 0.20 -0.04 2.79 2.87 3hymJ1 ASN 382 HD21 0.02 0.01 -0.05 -0.04 7.03 6.96 3hymJ1 ASN 382 HD22 0.01 -0.02 -0.09 -0.04 7.74 7.59 3hymJ1 ASN 383 H 0.06 0.58 -0.36 -0.55 8.53 8.27 3hymJ1 ASN 383 HA 0.01 0.17 0.83 -0.75 4.76 5.02 3hymJ1 ASN 383 HB2 0.22 0.15 0.05 -0.04 2.88 3.27 3hymJ1 ASN 383 HB3 -0.08 -0.23 0.16 -0.04 2.79 2.60 3hymJ1 ASN 383 HD21 0.13 0.00 -0.02 -0.04 7.03 7.10 3hymJ1 ASN 383 HD22 0.27 0.05 -0.02 -0.04 7.74 8.00 3hymJ1 SER 384 H 0.01 0.43 -0.45 -0.55 8.46 7.91 3hymJ1 SER 384 HA 0.03 0.06 0.13 -0.75 4.49 3.96 3hymJ1 SER 384 HB2 0.02 0.02 0.05 -0.04 3.95 4.00 3hymJ1 SER 384 HB3 0.02 0.10 0.03 -0.04 3.93 4.04 3hymJ1 LYS 385 H -0.02 0.09 -0.46 -0.55 8.42 7.47 3hymJ1 LYS 385 HA -0.01 0.19 0.78 -0.75 4.32 4.53 3hymJ1 LYS 385 HB2 -0.01 0.03 0.03 -0.04 1.87 1.88 3hymJ1 LYS 385 HB3 -0.03 0.01 0.02 -0.04 1.79 1.74 3hymJ1 LYS 385 HG2 -0.02 -0.01 -0.11 -0.04 1.46 1.28 3hymJ1 LYS 385 HG3 -0.01 0.02 0.06 -0.04 1.46 1.49 3hymJ1 LYS 385 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 3hymJ1 LYS 385 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.58 3hymJ1 LYS 385 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3hymJ1 LYS 385 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 3hymJ1 LEU 386 H -0.12 0.21 -0.03 -0.55 8.37 7.88 3hymJ1 LEU 386 HA -0.06 0.09 0.66 -0.75 4.35 4.29 3hymJ1 LEU 386 HB2 -0.50 0.04 0.09 -0.04 1.64 1.23 3hymJ1 LEU 386 HB3 -0.96 0.03 -0.01 -0.04 1.64 0.66 3hymJ1 LEU 386 HG -0.15 -0.03 -0.02 -0.04 1.64 1.40 3hymJ1 LEU 386 HD13 -0.24 0.02 -0.02 -0.04 0.93 0.65 3hymJ1 LEU 386 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 3hymJ1 ALA 387 H -0.09 0.50 -0.15 -0.55 8.40 8.11 3hymJ1 ALA 387 HA -0.25 0.08 0.61 -0.75 4.34 4.02 3hymJ1 ALA 387 HB3 0.03 0.01 -0.08 -0.04 1.41 1.32 3hymJ1 GLU 388 H 0.01 0.18 -0.53 -0.55 8.60 7.72 3hymJ1 GLU 388 HA 0.13 0.07 0.45 -0.75 4.29 4.18 3hymJ1 GLU 388 HB2 0.03 0.17 0.20 -0.04 2.09 2.46 3hymJ1 GLU 388 HB3 0.02 0.10 0.16 -0.04 1.99 2.23 3hymJ1 GLU 388 HG2 0.04 -0.02 0.04 -0.04 2.34 2.36 3hymJ1 GLU 388 HG3 0.02 -0.01 0.03 -0.04 2.34 2.35 3hymJ1 ARG 389 H 0.04 0.36 -0.11 -0.55 8.46 8.20 3hymJ1 ARG 389 HA -0.00 0.02 0.23 -0.75 4.34 3.84 3hymJ1 ARG 389 HB2 0.16 0.05 0.12 -0.04 1.90 2.18 3hymJ1 ARG 389 HB3 -0.08 0.02 -0.05 -0.04 1.80 1.65 3hymJ1 ARG 389 HG2 -0.02 -0.02 0.04 -0.04 1.67 1.64 3hymJ1 ARG 389 HG3 0.01 0.13 0.11 -0.04 1.67 1.87 3hymJ1 ARG 389 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 3hymJ1 ARG 389 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.14 3hymJ1 PHE 390 H 0.29 0.29 -0.50 -0.55 8.34 7.86 3hymJ1 PHE 390 HA -0.05 0.10 0.39 -0.75 4.62 4.30 3hymJ1 PHE 390 HB2 -0.27 0.04 0.07 -0.04 3.15 2.95 3hymJ1 PHE 390 HB3 -0.17 -0.02 -0.11 -0.04 3.06 2.73 3hymJ1 PHE 390 HD2 -0.09 0.06 -0.07 -0.04 7.28 7.14 3hymJ1 PHE 390 HE2 0.04 -0.02 -0.08 -0.04 7.38 7.28 3hymJ1 PHE 390 HZ 0.34 -0.01 -0.08 -0.04 7.32 7.53 3hymJ1 PHE 391 H -0.03 0.45 -0.05 -0.55 8.34 8.15 3hymJ1 PHE 391 HA -0.00 0.07 0.51 -0.75 4.62 4.44 3hymJ1 PHE 391 HB2 -0.04 0.10 0.22 -0.04 3.15 3.39 3hymJ1 PHE 391 HB3 -0.10 -0.03 0.04 -0.04 3.06 2.92 3hymJ1 PHE 391 HD2 -0.04 -0.02 0.01 -0.04 7.28 7.19 3hymJ1 PHE 391 HE2 -0.04 0.05 -0.05 -0.04 7.38 7.30 3hymJ1 PHE 391 HZ -0.00 -0.06 -0.23 -0.04 7.32 6.99 3hymJ1 SER 392 H 0.09 0.70 -0.11 -0.55 8.46 8.60 3hymJ1 SER 392 HA -0.03 0.02 0.47 -0.75 4.49 4.19 3hymJ1 SER 392 HB2 -0.03 -0.05 0.02 -0.04 3.95 3.85 3hymJ1 SER 392 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 3hymJ1 GLN 393 H -0.01 0.39 -0.27 -0.55 8.47 8.03 3hymJ1 GLN 393 HA -0.04 -0.00 0.49 -0.75 4.36 4.05 3hymJ1 GLN 393 HB2 -0.12 0.07 0.22 -0.04 2.15 2.28 3hymJ1 GLN 393 HB3 -0.08 -0.01 0.01 -0.04 2.02 1.89 3hymJ1 GLN 393 HG2 -0.10 -0.07 0.03 -0.04 2.40 2.22 3hymJ1 GLN 393 HG3 -0.15 0.26 0.09 -0.04 2.39 2.55 3hymJ1 GLN 393 HE21 -0.40 -0.04 -0.08 -0.04 6.97 6.41 3hymJ1 GLN 393 HE22 -0.27 -0.03 -0.09 -0.04 7.69 7.26 3hymJ1 ALA 394 H 0.06 0.37 -0.31 -0.55 8.40 7.97 3hymJ1 ALA 394 HA 0.13 0.06 0.53 -0.75 4.34 4.30 3hymJ1 ALA 394 HB3 0.18 0.03 0.17 -0.04 1.41 1.76 3hymJ1 LEU 395 H 0.01 0.45 -0.08 -0.55 8.37 8.20 3hymJ1 LEU 395 HA -0.05 0.08 0.25 -0.75 4.35 3.88 3hymJ1 LEU 395 HB2 -0.08 0.05 0.16 -0.04 1.64 1.73 3hymJ1 LEU 395 HB3 -0.11 -0.04 -0.02 -0.04 1.64 1.42 3hymJ1 LEU 395 HG -0.09 0.04 0.05 -0.04 1.64 1.60 3hymJ1 LEU 395 HD13 -0.32 -0.03 -0.07 -0.04 0.93 0.47 3hymJ1 LEU 395 HD23 -0.16 -0.00 0.05 -0.04 0.89 0.74 3hymJ1 SER 396 H -0.03 0.39 -0.26 -0.55 8.46 8.02 3hymJ1 SER 396 HA -0.04 0.01 0.42 -0.75 4.49 4.12 3hymJ1 SER 396 HB2 -0.02 -0.06 0.09 -0.04 3.95 3.92 3hymJ1 SER 396 HB3 -0.03 -0.07 0.09 -0.04 3.93 3.88 3hymJ1 ILE 397 H -0.04 0.21 -0.96 -0.55 8.25 6.91 3hymJ1 ILE 397 HA -0.04 0.10 0.85 -0.75 4.18 4.33 3hymJ1 ILE 397 HB -0.01 0.14 0.23 -0.04 1.89 2.20 3hymJ1 ILE 397 HG12 0.01 -0.04 -0.05 -0.04 1.49 1.36 3hymJ1 ILE 397 HG13 0.02 0.17 -0.04 -0.04 1.21 1.32 3hymJ1 ILE 397 HG23 -0.01 -0.04 -0.07 -0.04 0.93 0.78 3hymJ1 ILE 397 HD13 0.11 -0.00 -0.11 -0.04 0.88 0.84 3hymJ1 ALA 398 H -0.31 0.40 0.13 -0.55 8.40 8.07 3hymJ1 ALA 398 HA -0.14 0.19 0.93 -0.75 4.34 4.58 3hymJ1 ALA 398 HB3 -0.41 0.00 0.11 -0.04 1.41 1.07 3hymJ1 PRO 399 HA -0.07 0.01 0.47 -0.51 4.44 4.34 3hymJ1 PRO 399 HB2 -0.03 -0.05 -0.07 -0.04 2.28 2.08 3hymJ1 PRO 399 HB3 -0.04 -0.04 0.07 -0.04 2.02 1.97 3hymJ1 PRO 399 HG2 -0.04 -0.07 0.00 -0.04 2.03 1.88 3hymJ1 PRO 399 HG3 -0.05 0.18 0.01 -0.04 2.03 2.13 3hymJ1 PRO 399 HD2 -0.06 -0.03 0.09 -0.04 3.68 3.63 3hymJ1 PRO 399 HD3 -0.08 0.46 -0.53 -0.04 3.65 3.46 3hymJ1 GLU 400 H -0.07 0.09 -0.50 -0.55 8.60 7.58 3hymJ1 GLU 400 HA -0.04 0.15 0.60 -0.75 4.29 4.25 3hymJ1 GLU 400 HB2 -0.06 0.02 0.07 -0.04 2.09 2.08 3hymJ1 GLU 400 HB3 -0.06 0.00 0.19 -0.04 1.99 2.09 3hymJ1 GLU 400 HG2 -0.04 -0.00 -0.01 -0.04 2.34 2.24 3hymJ1 GLU 400 HG3 -0.04 -0.02 0.03 -0.04 2.34 2.26 3hymJ1 ASP 401 H -0.06 0.37 -0.56 -0.55 8.40 7.60 3hymJ1 ASP 401 HA -0.12 0.25 0.92 -0.75 4.63 4.92 3hymJ1 ASP 401 HB2 0.01 0.14 0.14 -0.04 2.71 2.96 3hymJ1 ASP 401 HB3 0.04 -0.11 0.12 -0.04 2.70 2.71 3hymJ1 PRO 402 HA -0.08 0.11 0.39 -0.51 4.44 4.34 3hymJ1 PRO 402 HB2 -0.74 -0.07 0.07 -0.04 2.28 1.50 3hymJ1 PRO 402 HB3 -0.25 0.03 0.04 -0.04 2.02 1.80 3hymJ1 PRO 402 HG2 -0.58 0.06 0.04 -0.04 2.03 1.50 3hymJ1 PRO 402 HG3 -0.28 0.00 -0.27 -0.04 2.03 1.44 3hymJ1 PRO 402 HD2 -0.44 0.02 0.18 -0.04 3.68 3.41 3hymJ1 PRO 402 HD3 -0.23 0.56 0.20 -0.04 3.65 4.14 3hymJ1 PHE 403 H -0.56 0.14 -0.10 -0.55 8.34 7.27 3hymJ1 PHE 403 HA 0.03 -0.02 0.24 -0.75 4.62 4.12 3hymJ1 PHE 403 HB2 -0.01 0.01 0.01 -0.04 3.15 3.13 3hymJ1 PHE 403 HB3 -0.01 -0.01 -0.02 -0.04 3.06 2.97 3hymJ1 PHE 403 HD2 -0.02 -0.01 -0.01 -0.04 7.28 7.21 3hymJ1 PHE 403 HE2 -0.03 -0.00 0.01 -0.04 7.38 7.31 3hymJ1 PHE 403 HZ -0.08 0.05 0.03 -0.04 7.32 7.28 3hymJ1 VAL 404 H 0.09 0.08 -0.38 -0.55 8.24 7.48 3hymJ1 VAL 404 HA -0.01 -0.03 0.24 -0.75 4.13 3.58 3hymJ1 VAL 404 HB -0.00 0.28 0.07 -0.04 2.12 2.43 3hymJ1 VAL 404 HG13 -0.05 -0.02 0.05 -0.04 0.97 0.91 3hymJ1 VAL 404 HG23 0.15 -0.01 -0.01 -0.04 0.95 1.05 3hymJ1 HIS 406 HA 0.01 -0.11 0.35 -0.75 4.63 4.12 3hymJ1 HIS 406 HB2 0.18 0.01 -0.01 -0.04 3.26 3.40 3hymJ1 HIS 406 HB3 0.16 0.14 0.17 -0.04 3.20 3.63 3hymJ1 HIS 406 HD2 0.34 -0.03 -0.02 -0.04 6.97 7.22 3hymJ1 HIS 406 HE1 0.20 0.01 -0.09 -0.04 7.75 7.82 3hymJ1 GLU 407 H 0.17 0.75 -0.06 -0.55 8.60 8.91 3hymJ1 GLU 407 HA 0.17 -0.10 0.32 -0.75 4.29 3.93 3hymJ1 GLU 407 HB2 -0.15 0.07 -0.01 -0.04 2.09 1.96 3hymJ1 GLU 407 HB3 0.15 -0.09 0.06 -0.04 1.99 2.06 3hymJ1 GLU 407 HG2 0.06 0.59 0.00 -0.04 2.34 2.95 3hymJ1 GLU 407 HG3 0.02 -0.03 -0.09 -0.04 2.34 2.20 3hymJ1 VAL 408 H -0.49 0.69 0.01 -0.55 8.24 7.91 3hymJ1 VAL 408 HA -1.16 -0.03 0.35 -0.75 4.13 2.54 3hymJ1 VAL 408 HB -0.46 0.11 0.00 -0.04 2.12 1.73 3hymJ1 VAL 408 HG13 -0.43 -0.04 -0.19 -0.04 0.97 0.27 3hymJ1 VAL 408 HG23 -0.82 0.04 0.07 -0.04 0.95 0.19 3hymJ1 GLY 409 H -0.41 0.35 -0.19 -0.55 8.43 7.64 3hymJ1 GLY 409 HA2 -0.29 -0.04 0.40 -0.51 4.01 3.58 3hymJ1 GLY 409 HA3 -1.02 0.06 0.23 -0.51 4.01 2.77 3hymJ1 VAL 410 H -0.48 0.61 -0.04 -0.55 8.24 7.77 3hymJ1 VAL 410 HA 0.23 -0.05 0.30 -0.75 4.13 3.86 3hymJ1 VAL 410 HB 0.08 0.11 0.17 -0.04 2.12 2.44 3hymJ1 VAL 410 HG13 0.14 -0.00 -0.20 -0.04 0.97 0.87 3hymJ1 VAL 410 HG23 0.27 -0.00 -0.07 -0.04 0.95 1.11 3hymJ1 VAL 411 H 0.01 0.72 -0.10 -0.55 8.24 8.31 3hymJ1 VAL 411 HA 0.13 -0.01 0.32 -0.75 4.13 3.82 3hymJ1 VAL 411 HB 0.08 0.22 0.11 -0.04 2.12 2.49 3hymJ1 VAL 411 HG13 0.16 -0.02 -0.13 -0.04 0.97 0.94 3hymJ1 VAL 411 HG23 0.30 0.02 0.02 -0.04 0.95 1.24 3hymJ1 ALA 412 H -0.02 0.51 -0.21 -0.55 8.40 8.13 3hymJ1 ALA 412 HA 0.01 -0.08 0.34 -0.75 4.34 3.86 3hymJ1 ALA 412 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 3hymJ1 PHE 413 H 0.26 0.66 -0.25 -0.55 8.34 8.45 3hymJ1 PHE 413 HA 0.15 -0.10 0.30 -0.75 4.62 4.22 3hymJ1 PHE 413 HB2 0.33 -0.05 0.04 -0.04 3.15 3.44 3hymJ1 PHE 413 HB3 0.20 0.25 0.14 -0.04 3.06 3.61 3hymJ1 PHE 413 HD2 0.29 -0.00 -0.22 -0.04 7.28 7.30 3hymJ1 PHE 413 HE2 0.20 0.02 -0.24 -0.04 7.38 7.31 3hymJ1 PHE 413 HZ 0.13 0.05 -0.06 -0.04 7.32 7.41 3hymJ1 GLN 414 H 0.26 0.46 -0.14 -0.55 8.47 8.50 3hymJ1 GLN 414 HA 0.25 0.05 0.26 -0.75 4.36 4.17 3hymJ1 GLN 414 HB2 0.15 0.11 0.07 -0.04 2.15 2.43 3hymJ1 GLN 414 HB3 0.15 -0.03 0.11 -0.04 2.02 2.21 3hymJ1 GLN 414 HG2 0.37 -0.04 -0.06 -0.04 2.40 2.63 3hymJ1 GLN 414 HG3 0.28 0.10 -0.01 -0.04 2.39 2.72 3hymJ1 GLN 414 HE21 0.09 -0.01 -0.03 -0.04 6.97 6.98 3hymJ1 GLN 414 HE22 0.10 -0.03 -0.05 -0.04 7.69 7.67 3hymJ1 ASN 415 H -0.01 0.27 -0.42 -0.55 8.53 7.82 3hymJ1 ASN 415 HA -0.04 0.10 0.73 -0.75 4.76 4.80 3hymJ1 ASN 415 HB2 -0.09 0.05 0.15 -0.04 2.88 2.95 3hymJ1 ASN 415 HB3 -0.09 -0.07 0.02 -0.04 2.79 2.62 3hymJ1 ASN 415 HD21 0.04 -0.06 -0.10 -0.04 7.03 6.87 3hymJ1 ASN 415 HD22 -0.00 -0.03 -0.01 -0.04 7.74 7.66 3hymJ1 GLY 416 H -0.40 0.32 -0.09 -0.55 8.43 7.72 3hymJ1 GLY 416 HA2 -0.97 0.07 0.31 -0.51 4.01 2.92 3hymJ1 GLY 416 HA3 -0.55 0.16 0.76 -0.51 4.01 3.87 3hymJ1 GLU 417 H -0.40 0.21 0.07 -0.55 8.60 7.94 3hymJ1 GLU 417 HA -0.37 0.10 0.62 -0.75 4.29 3.89 3hymJ1 GLU 417 HB2 -0.13 0.16 0.20 -0.04 2.09 2.27 3hymJ1 GLU 417 HB3 -0.09 -0.20 0.19 -0.04 1.99 1.85 3hymJ1 GLU 417 HG2 -0.10 -0.02 0.02 -0.04 2.34 2.20 3hymJ1 GLU 417 HG3 -0.21 0.03 -0.11 -0.04 2.34 2.01 3hymJ1 TRP 418 H -0.97 0.56 -0.11 -0.55 7.97 6.90 3hymJ1 TRP 418 HA -0.06 0.06 0.37 -0.75 4.62 4.23 3hymJ1 TRP 418 HB2 -0.07 0.00 -0.01 -0.04 3.23 3.10 3hymJ1 TRP 418 HB3 -0.10 0.05 0.07 -0.04 3.23 3.22 3hymJ1 TRP 418 HD1 -1.53 -0.05 0.01 -0.04 7.22 5.61 3hymJ1 TRP 418 HE1 -0.49 0.03 -0.00 -0.04 10.20 9.70 3hymJ1 TRP 418 HE3 -0.06 -0.13 0.06 -0.04 7.59 7.42 3hymJ1 TRP 418 HZ2 -0.06 -0.02 0.04 -0.04 7.44 7.36 3hymJ1 TRP 418 HZ3 -0.03 -0.07 0.07 -0.04 7.13 7.07 3hymJ1 TRP 418 HH2 -0.02 -0.05 0.06 -0.04 7.19 7.14 3hymJ1 LYS 419 H 0.09 0.10 -0.33 -0.55 8.42 7.71 3hymJ1 LYS 419 HA 0.11 0.10 0.33 -0.75 4.32 4.11 3hymJ1 THR 420 H 0.01 0.14 -0.11 -0.55 8.28 7.77 3hymJ1 THR 420 HA 0.01 0.09 0.49 -0.75 4.39 4.22 3hymJ1 THR 420 HB 0.08 0.01 0.07 -0.04 4.32 4.43 3hymJ1 THR 420 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 3hymJ1 ALA 421 H 0.10 0.38 -0.42 -0.55 8.40 7.91 3hymJ1 ALA 421 HA 0.08 0.04 0.46 -0.75 4.34 4.17 3hymJ1 ALA 421 HB3 0.35 0.07 -0.05 -0.04 1.41 1.74 3hymJ1 GLU 422 H 0.17 0.46 -0.23 -0.55 8.60 8.45 3hymJ1 GLU 422 HA 0.21 -0.01 0.16 -0.75 4.29 3.89 3hymJ1 GLU 422 HB2 0.11 0.02 0.08 -0.04 2.09 2.25 3hymJ1 GLU 422 HB3 0.06 0.18 0.08 -0.04 1.99 2.28 3hymJ1 GLU 422 HG2 0.02 -0.01 -0.14 -0.04 2.34 2.18 3hymJ1 GLU 422 HG3 0.03 -0.04 0.07 -0.04 2.34 2.36 3hymJ1 LYS 423 H -0.02 0.27 -0.65 -0.55 8.42 7.46 3hymJ1 LYS 423 HA -0.15 0.11 0.58 -0.75 4.32 4.11 3hymJ1 LYS 423 HB2 -0.38 -0.01 0.07 -0.04 1.87 1.51 3hymJ1 LYS 423 HB3 -0.24 0.04 0.10 -0.04 1.79 1.66 3hymJ1 LYS 423 HG2 -0.73 0.13 0.13 -0.04 1.46 0.95 3hymJ1 LYS 423 HG3 -1.50 0.04 -0.15 -0.04 1.46 -0.19 3hymJ1 LYS 423 HD2 -0.46 -0.01 0.02 -0.04 1.69 1.19 3hymJ1 LYS 423 HD3 -1.45 0.01 -0.01 -0.04 1.68 0.19 3hymJ1 LYS 423 HE2 -0.51 -0.02 -0.01 -0.04 2.99 2.42 3hymJ1 LYS 423 HE3 -0.53 -0.00 -0.02 -0.04 2.99 2.39 3hymJ1 TRP 424 H -0.10 0.34 0.10 -0.55 7.97 7.76 3hymJ1 TRP 424 HA -0.03 0.04 0.42 -0.75 4.62 4.29 3hymJ1 TRP 424 HB2 -0.17 0.05 0.04 -0.04 3.23 3.10 3hymJ1 TRP 424 HB3 -0.13 0.08 0.04 -0.04 3.23 3.18 3hymJ1 TRP 424 HD1 -0.08 0.08 0.02 -0.04 7.22 7.19 3hymJ1 TRP 424 HE1 -0.03 -0.02 -0.01 -0.04 10.20 10.10 3hymJ1 TRP 424 HE3 -0.04 0.01 -0.01 -0.04 7.59 7.51 3hymJ1 TRP 424 HZ2 -0.02 -0.02 -0.02 -0.04 7.44 7.34 3hymJ1 TRP 424 HZ3 -0.03 0.05 -0.02 -0.04 7.13 7.09 3hymJ1 TRP 424 HH2 -0.02 0.00 -0.02 -0.04 7.19 7.11 3hymJ1 PHE 425 H 0.16 0.34 -0.48 -0.55 8.34 7.81 3hymJ1 PHE 425 HA -0.01 0.11 0.64 -0.75 4.62 4.61 3hymJ1 PHE 425 HB2 0.01 0.19 -0.13 -0.04 3.15 3.18 3hymJ1 PHE 425 HB3 -0.06 -0.04 -0.14 -0.04 3.06 2.78 3hymJ1 PHE 425 HD2 -0.05 -0.02 -0.13 -0.04 7.28 7.04 3hymJ1 PHE 425 HE2 -0.33 0.01 -0.15 -0.04 7.38 6.87 3hymJ1 PHE 425 HZ -0.14 -0.01 -0.11 -0.04 7.32 7.01 3hymJ1 LEU 426 H 0.09 0.48 -0.34 -0.55 8.37 8.05 3hymJ1 LEU 426 HA 0.07 0.10 0.86 -0.75 4.35 4.62 3hymJ1 LEU 426 HB2 -0.01 0.19 0.24 -0.04 1.64 2.02 3hymJ1 LEU 426 HB3 0.02 -0.09 0.06 -0.04 1.64 1.59 3hymJ1 LEU 426 HG 0.03 0.08 0.02 -0.04 1.64 1.73 3hymJ1 LEU 426 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 3hymJ1 LEU 426 HD23 0.06 -0.03 0.03 -0.04 0.89 0.91 3hymJ1 ASP 427 H 0.06 0.36 0.08 -0.55 8.40 8.35 3hymJ1 ASP 427 HA 0.04 0.03 0.38 -0.75 4.63 4.33 3hymJ1 ASP 427 HB2 0.30 0.06 0.07 -0.04 2.71 3.10 3hymJ1 ASP 427 HB3 0.19 0.06 0.04 -0.04 2.70 2.96 3hymJ1 ALA 428 H 0.13 0.13 -0.73 -0.55 8.40 7.38 3hymJ1 ALA 428 HA 0.06 0.18 0.28 -0.75 4.34 4.10 3hymJ1 ALA 428 HB3 0.16 0.06 0.03 -0.04 1.41 1.62 3hymJ1 LEU 429 H 0.09 0.29 -0.19 -0.55 8.37 8.02 3hymJ1 LEU 429 HA 0.00 -0.04 0.53 -0.75 4.35 4.08 3hymJ1 LEU 429 HB2 0.11 0.05 0.08 -0.04 1.64 1.84 3hymJ1 LEU 429 HB3 0.07 0.13 0.00 -0.04 1.64 1.80 3hymJ1 LEU 429 HG 0.07 0.03 -0.02 -0.04 1.64 1.68 3hymJ1 LEU 429 HD13 -0.00 -0.07 0.08 -0.04 0.93 0.89 3hymJ1 LEU 429 HD23 0.19 0.01 -0.01 -0.04 0.89 1.05 3hymJ1 GLU 430 H 0.03 0.30 -0.69 -0.55 8.60 7.69 3hymJ1 GLU 430 HA -0.00 0.01 0.72 -0.75 4.29 4.26 3hymJ1 GLU 430 HB2 0.02 0.28 0.23 -0.04 2.09 2.58 3hymJ1 GLU 430 HB3 0.01 -0.04 0.19 -0.04 1.99 2.10 3hymJ1 GLU 430 HG2 0.01 -0.04 0.01 -0.04 2.34 2.27 3hymJ1 GLU 430 HG3 0.02 0.05 -0.02 -0.04 2.34 2.36 3hymJ1 LYS 431 H -0.05 -0.10 -0.52 -0.55 8.42 7.19 3hymJ1 LYS 431 HA -0.07 -0.09 0.33 -0.75 4.32 3.74 3hymJ1 ILE 432 H -0.10 0.09 0.15 -0.55 8.25 7.83 3hymJ1 ILE 432 HA -0.31 0.27 0.61 -0.75 4.18 3.99 3hymJ1 LYS 433 H -0.10 -0.03 0.19 -0.55 8.42 7.93 3hymJ1 LYS 433 HA -0.12 0.08 0.45 -0.75 4.32 3.97 3hymJ1 ALA 434 H -0.06 -0.19 0.13 -0.55 8.40 7.73 3hymJ1 ALA 434 HA -0.02 0.17 0.77 -0.75 4.34 4.51 3hymJ1 ALA 434 HB3 -0.02 0.03 0.18 -0.04 1.41 1.55 3hymJ1 ILE 435 H -0.06 -0.03 -0.04 -0.55 8.25 7.57 3hymJ1 ILE 435 HA -0.03 0.26 0.93 -0.75 4.18 4.59 3hymJ1 GLY 436 H -0.09 0.16 0.02 -0.55 8.43 7.98 3hymJ1 GLY 436 HA2 -0.07 0.06 0.38 -0.51 4.01 3.88 3hymJ1 GLY 436 HA3 -0.13 0.24 0.35 -0.51 4.01 3.95 3hymJ1 ASN 437 H -0.07 0.04 -1.64 -0.55 8.53 6.32 3hymJ1 ASN 437 HA -0.11 0.04 0.27 -0.75 4.76 4.20 3hymJ1 GLU 438 H -0.09 0.08 0.05 -0.55 8.60 8.08 3hymJ1 GLU 438 HA -0.01 0.08 0.49 -0.75 4.29 4.10 3hymJ1 VAL 439 H -0.01 0.14 0.03 -0.55 8.24 7.86 3hymJ1 VAL 439 HA 0.02 0.05 0.32 -0.75 4.13 3.76 3hymJ1 THR 440 H -0.07 -0.00 -0.02 -0.55 8.28 7.64 3hymJ1 THR 440 HA -0.23 0.07 0.47 -0.75 4.39 3.95 3hymJ1 VAL 441 H 0.10 -0.16 0.41 -0.55 8.24 8.04 3hymJ1 VAL 441 HA 0.44 0.13 0.70 -0.75 4.13 4.64 3hymJ1 ASP 442 H 0.14 -0.06 0.28 -0.55 8.40 8.21 3hymJ1 ASP 442 HA 0.10 0.07 0.64 -0.75 4.63 4.68 3hymJ1 LYS 443 H 0.07 0.15 0.23 -0.55 8.42 8.32 3hymJ1 LYS 443 HA 0.04 -0.02 0.35 -0.75 4.32 3.94 3hymJ1 TRP 444 H 0.20 0.30 -0.44 -0.55 7.97 7.48 3hymJ1 TRP 444 HA 0.00 0.09 0.82 -0.75 4.62 4.78 3hymJ1 TRP 444 HB2 0.05 0.23 -0.35 -0.04 3.23 3.12 3hymJ1 TRP 444 HB3 0.05 -0.09 -0.40 -0.04 3.23 2.75 3hymJ1 TRP 444 HD1 0.06 0.12 0.01 -0.04 7.22 7.36 3hymJ1 TRP 444 HE1 0.13 -0.06 -0.06 -0.04 10.20 10.17 3hymJ1 TRP 444 HE3 0.03 0.04 -0.72 -0.04 7.59 6.90 3hymJ1 TRP 444 HZ2 0.08 -0.08 -0.08 -0.04 7.44 7.31 3hymJ1 TRP 444 HZ3 0.03 0.21 -0.05 -0.04 7.13 7.28 3hymJ1 TRP 444 HH2 0.04 -0.03 -0.06 -0.04 7.19 7.10 3hymJ1 GLU 445 H -2.35 0.03 -0.00 -0.55 8.60 5.74 3hymJ1 GLU 445 HA -1.44 0.08 0.39 -0.75 4.29 2.57 3hymJ1 GLU 445 HB2 -0.32 0.19 0.10 -0.04 2.09 2.02 3hymJ1 GLU 445 HB3 -0.33 -0.03 -0.57 -0.04 1.99 1.02 3hymJ1 GLU 445 HG2 -0.35 -0.11 -0.18 -0.04 2.34 1.65 3hymJ1 GLU 445 HG3 -0.21 0.08 -0.08 -0.04 2.34 2.09 3hymJ1 PRO 446 HA -0.20 0.03 0.26 -0.51 4.44 4.03 3hymJ1 PRO 446 HB2 -0.01 -0.09 0.13 -0.04 2.28 2.27 3hymJ1 PRO 446 HB3 -0.03 0.07 0.02 -0.04 2.02 2.05 3hymJ1 PRO 446 HG2 -0.09 0.15 0.09 -0.04 2.03 2.14 3hymJ1 PRO 446 HG3 -0.13 0.08 0.05 -0.04 2.03 2.00 3hymJ1 PRO 446 HD2 -0.73 -0.21 0.24 -0.04 3.68 2.94 3hymJ1 PRO 446 HD3 -0.33 0.21 0.00 -0.04 3.65 3.49 3hymJ1 LEU 447 H 0.11 0.13 -0.10 -0.55 8.37 7.96 3hymJ1 LEU 447 HA 0.27 0.04 0.30 -0.75 4.35 4.21 3hymJ1 LEU 447 HB2 0.77 0.03 0.06 -0.04 1.64 2.46 3hymJ1 LEU 447 HB3 0.58 -0.00 0.04 -0.04 1.64 2.22 3hymJ1 LEU 447 HG 0.21 0.00 -0.14 -0.04 1.64 1.67 3hymJ1 LEU 447 HD13 0.19 0.03 0.05 -0.04 0.93 1.15 3hymJ1 LEU 447 HD23 0.35 -0.00 -0.07 -0.04 0.89 1.12 3hymJ1 LEU 448 H -0.09 0.29 -0.11 -0.55 8.37 7.91 3hymJ1 LEU 448 HA -0.09 -0.00 0.29 -0.75 4.35 3.80 3hymJ1 LEU 448 HB2 -0.12 0.14 0.09 -0.04 1.64 1.72 3hymJ1 LEU 448 HB3 -0.02 0.01 -0.09 -0.04 1.64 1.50 3hymJ1 LEU 448 HG 0.12 -0.03 0.03 -0.04 1.64 1.72 3hymJ1 LEU 448 HD13 0.05 0.01 -0.10 -0.04 0.93 0.85 3hymJ1 LEU 448 HD23 0.19 -0.01 0.01 -0.04 0.89 1.04 3hymJ1 ASN 449 H -0.14 0.33 -0.02 -0.55 8.53 8.14 3hymJ1 ASN 449 HA -0.30 -0.03 0.25 -0.75 4.76 3.92 3hymJ1 ASN 449 HB2 0.15 -0.05 0.04 -0.04 2.88 2.97 3hymJ1 ASN 449 HB3 -0.05 0.04 0.06 -0.04 2.79 2.80 3hymJ1 ASN 449 HD21 0.07 0.01 -0.14 -0.04 7.03 6.92 3hymJ1 ASN 449 HD22 0.25 -0.06 -0.11 -0.04 7.74 7.79 3hymJ1 ASN 450 H -0.19 0.58 -0.52 -0.55 8.53 7.84 3hymJ1 ASN 450 HA -0.16 0.02 0.45 -0.75 4.76 4.31 3hymJ1 ASN 450 HB2 -0.58 0.20 0.15 -0.04 2.88 2.61 3hymJ1 ASN 450 HB3 -0.75 -0.05 -0.01 -0.04 2.79 1.93 3hymJ1 ASN 450 HD21 0.04 -0.02 -0.11 -0.04 7.03 6.91 3hymJ1 ASN 450 HD22 -0.09 0.00 -0.06 -0.04 7.74 7.55 3hymJ1 LEU 451 H -0.52 0.42 0.06 -0.55 8.37 7.79 3hymJ1 LEU 451 HA -0.43 -0.01 0.38 -0.75 4.35 3.53 3hymJ1 LEU 451 HB2 -1.45 0.06 0.07 -0.04 1.64 0.29 3hymJ1 LEU 451 HB3 -0.75 -0.03 0.13 -0.04 1.64 0.95 3hymJ1 LEU 451 HG -0.62 -0.07 0.03 -0.04 1.64 0.93 3hymJ1 LEU 451 HD13 -0.33 0.03 0.04 -0.04 0.93 0.63 3hymJ1 LEU 451 HD23 -0.20 0.09 -0.09 -0.04 0.89 0.65 3hymJ1 GLY 452 H -0.41 0.28 -0.86 -0.55 8.43 6.90 3hymJ1 GLY 452 HA2 -0.12 0.04 0.78 -0.51 4.01 4.21 3hymJ1 GLY 452 HA3 -0.68 0.05 0.29 -0.51 4.01 3.16 3hymJ1 HIS 453 H -0.11 0.50 0.10 -0.55 8.41 8.36 3hymJ1 HIS 453 HA 0.09 0.07 0.66 -0.75 4.63 4.69 3hymJ1 HIS 453 HB2 -0.23 0.12 0.20 -0.04 3.26 3.31 3hymJ1 HIS 453 HB3 -0.09 -0.03 0.04 -0.04 3.20 3.07 3hymJ1 HIS 453 HD2 -0.07 0.15 -0.14 -0.04 6.97 6.88 3hymJ1 HIS 453 HE1 -0.10 -0.04 -0.05 -0.04 7.75 7.51 3hymJ1 VAL 454 H -0.02 0.27 -0.29 -0.55 8.24 7.65 3hymJ1 VAL 454 HA 0.49 0.10 0.41 -0.75 4.13 4.37 3hymJ1 VAL 454 HB -0.04 0.09 0.12 -0.04 2.12 2.26 3hymJ1 VAL 454 HG13 0.22 -0.03 -0.08 -0.04 0.97 1.04 3hymJ1 VAL 454 HG23 0.00 0.09 -0.18 -0.04 0.95 0.82 3hymJ1 CYS 455 H 0.00 0.45 -0.09 -0.55 8.50 8.32 3hymJ1 CYS 455 HA 0.00 0.01 0.45 -0.75 4.58 4.30 3hymJ1 CYS 455 HB2 0.06 0.09 -0.08 -0.04 2.97 2.99 3hymJ1 CYS 455 HB3 0.01 -0.00 0.02 -0.04 2.97 2.96 3hymJ1 ARG 456 H 0.03 0.30 -0.40 -0.55 8.46 7.84 3hymJ1 ARG 456 HA 0.12 0.03 0.18 -0.75 4.34 3.92 3hymJ1 ARG 456 HB2 0.09 -0.02 0.06 -0.04 1.90 1.99 3hymJ1 ARG 456 HB3 0.08 0.12 0.03 -0.04 1.80 1.98 3hymJ1 ARG 456 HG2 0.13 0.02 -0.25 -0.04 1.67 1.52 3hymJ1 ARG 456 HG3 0.14 -0.03 0.00 -0.04 1.67 1.74 3hymJ1 ARG 456 HD2 0.16 -0.01 -0.11 -0.04 3.22 3.22 3hymJ1 ARG 456 HD3 0.06 -0.01 -0.05 -0.04 3.22 3.19 3hymJ1 LYS 457 H -0.05 0.23 -0.64 -0.55 8.42 7.41 3hymJ1 LYS 457 HA -0.28 0.16 0.69 -0.75 4.32 4.14 3hymJ1 LYS 457 HB2 -0.34 0.19 0.12 -0.04 1.87 1.79 3hymJ1 LYS 457 HB3 -1.39 -0.06 0.02 -0.04 1.79 0.31 3hymJ1 LYS 457 HG2 -0.23 -0.02 -0.02 -0.04 1.46 1.15 3hymJ1 LYS 457 HG3 0.03 0.16 0.02 -0.04 1.46 1.63 3hymJ1 LYS 457 HD2 -0.63 0.01 -0.00 -0.04 1.69 1.02 3hymJ1 LYS 457 HD3 -1.49 -0.03 0.03 -0.04 1.68 0.14 3hymJ1 LYS 457 HE2 0.16 -0.01 -0.02 -0.04 2.99 3.08 3hymJ1 LYS 457 HE3 0.19 0.00 -0.02 -0.04 2.99 3.12 3hymJ1 LEU 458 H -0.13 0.24 -0.15 -0.55 8.37 7.79 3hymJ1 LEU 458 HA -0.08 0.11 0.63 -0.75 4.35 4.25 3hymJ1 LEU 458 HB2 -0.06 0.01 0.13 -0.04 1.64 1.69 3hymJ1 LEU 458 HB3 -0.03 -0.03 0.16 -0.04 1.64 1.70 3hymJ1 LEU 458 HG 0.08 0.11 -0.04 -0.04 1.64 1.74 3hymJ1 LEU 458 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 3hymJ1 LEU 458 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.89 3hymJ1 LYS 459 H -0.24 0.12 -1.07 -0.55 8.42 6.68 3hymJ1 LYS 459 HA -0.61 0.16 0.19 -0.75 4.32 3.31 3hymJ1 LYS 459 HB2 -0.20 0.30 0.25 -0.04 1.87 2.17 3hymJ1 LYS 459 HB3 -0.36 -0.09 0.13 -0.04 1.79 1.43 3hymJ1 LYS 459 HG2 -0.13 -0.02 0.06 -0.04 1.46 1.33 3hymJ1 LYS 459 HG3 -0.15 0.07 -0.02 -0.04 1.46 1.32 3hymJ1 LYS 459 HD2 -0.09 0.04 -0.12 -0.04 1.69 1.48 3hymJ1 LYS 459 HD3 -0.07 -0.05 -0.00 -0.04 1.68 1.52 3hymJ1 LYS 459 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 3hymJ1 LYS 459 HE3 -0.05 0.05 -0.02 -0.04 2.99 2.93 3hymJ1 LYS 460 H -0.21 0.04 -0.66 -0.55 8.42 7.03 3hymJ1 LYS 460 HA -0.20 -0.01 0.45 -0.75 4.32 3.81 3hymJ1 LYS 460 HB2 -0.07 0.09 0.22 -0.04 1.87 2.08 3hymJ1 LYS 460 HB3 -0.05 -0.17 0.06 -0.04 1.79 1.59 3hymJ1 LYS 460 HG2 -0.07 -0.01 0.01 -0.04 1.46 1.35 3hymJ1 LYS 460 HG3 -0.08 0.10 -0.03 -0.04 1.46 1.41 3hymJ1 LYS 460 HD2 -0.00 0.01 0.03 -0.04 1.69 1.68 3hymJ1 LYS 460 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 3hymJ1 LYS 460 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.92 3hymJ1 LYS 460 HE3 -0.01 0.04 0.01 -0.04 2.99 2.98 3hymJ1 TYR 461 H -0.41 0.45 0.29 -0.55 8.29 8.07 3hymJ1 TYR 461 HA -0.07 0.09 0.37 -0.75 4.56 4.19 3hymJ1 TYR 461 HB2 -0.08 -0.05 0.12 -0.04 3.06 3.00 3hymJ1 TYR 461 HB3 -0.12 0.01 0.03 -0.04 2.98 2.85 3hymJ1 TYR 461 HD2 -0.09 -0.10 0.01 -0.04 7.15 6.92 3hymJ1 TYR 461 HE2 -0.10 0.09 0.08 -0.04 6.85 6.88 3hymJ1 ALA 462 H 0.02 0.17 0.05 -0.55 8.40 8.09 3hymJ1 ALA 462 HA -0.01 0.09 0.38 -0.75 4.34 4.05 3hymJ1 ALA 462 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 3hymJ1 GLU 463 H -0.02 0.09 -0.55 -0.55 8.60 7.57 3hymJ1 GLU 463 HA -0.07 0.07 0.27 -0.75 4.29 3.81 3hymJ1 GLU 463 HB2 -0.00 -0.05 0.01 -0.04 2.09 2.01 3hymJ1 GLU 463 HB3 0.08 0.06 -0.01 -0.04 1.99 2.08 3hymJ1 GLU 463 HG2 -0.05 -0.00 0.06 -0.04 2.34 2.31 3hymJ1 GLU 463 HG3 -0.03 -0.02 -0.02 -0.04 2.34 2.23 3hymJ1 ALA 464 H 0.02 0.61 -0.41 -0.55 8.40 8.08 3hymJ1 ALA 464 HA 0.11 0.10 1.00 -0.75 4.34 4.80 3hymJ1 ALA 464 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 3hymJ1 LEU 465 H -0.01 0.65 0.13 -0.55 8.37 8.59 3hymJ1 LEU 465 HA -0.07 0.03 0.41 -0.75 4.35 3.97 3hymJ1 LEU 465 HB2 -0.06 0.17 0.12 -0.04 1.64 1.83 3hymJ1 LEU 465 HB3 -0.08 -0.03 0.01 -0.04 1.64 1.50 3hymJ1 LEU 465 HG -0.15 -0.03 0.03 -0.04 1.64 1.45 3hymJ1 LEU 465 HD13 -0.04 0.10 -0.28 -0.04 0.93 0.67 3hymJ1 LEU 465 HD23 -0.23 -0.00 -0.03 -0.04 0.89 0.59 3hymJ1 ASP 466 H -0.08 0.15 -0.67 -0.55 8.40 7.25 3hymJ1 ASP 466 HA -0.11 0.06 0.32 -0.75 4.63 4.14 3hymJ1 ASP 466 HB2 -0.37 0.11 -0.03 -0.04 2.71 2.37 3hymJ1 ASP 466 HB3 -0.35 -0.02 -0.07 -0.04 2.70 2.22 3hymJ1 TYR 467 H -0.09 0.27 -0.11 -0.55 8.29 7.82 3hymJ1 TYR 467 HA -0.08 0.02 0.32 -0.75 4.56 4.06 3hymJ1 TYR 467 HB2 -0.26 0.02 0.05 -0.04 3.06 2.84 3hymJ1 TYR 467 HB3 -0.20 0.07 -0.11 -0.04 2.98 2.70 3hymJ1 TYR 467 HD2 -0.09 0.05 0.07 -0.04 7.15 7.14 3hymJ1 TYR 467 HE2 -0.04 -0.00 0.03 -0.04 6.85 6.80 3hymJ1 HIS 468 H -0.04 0.49 -0.14 -0.55 8.41 8.17 3hymJ1 HIS 468 HA -0.06 -0.05 0.26 -0.75 4.63 4.03 3hymJ1 HIS 468 HB2 -0.11 0.14 0.00 -0.04 3.26 3.25 3hymJ1 HIS 468 HB3 -0.11 0.04 -0.05 -0.04 3.20 3.04 3hymJ1 HIS 468 HD2 -0.16 0.06 -0.16 -0.04 6.97 6.67 3hymJ1 HIS 468 HE1 -0.30 -0.01 -0.03 -0.04 7.75 7.37 3hymJ1 ARG 469 H 0.01 0.31 -0.53 -0.55 8.46 7.70 3hymJ1 ARG 469 HA 0.00 0.03 0.46 -0.75 4.34 4.07 3hymJ1 ARG 469 HB2 -0.02 0.11 0.15 -0.04 1.90 2.09 3hymJ1 ARG 469 HB3 -0.04 0.36 0.23 -0.04 1.80 2.31 3hymJ1 ARG 469 HG2 -0.01 -0.05 -0.21 -0.04 1.67 1.36 3hymJ1 ARG 469 HG3 -0.00 -0.03 0.01 -0.04 1.67 1.61 3hymJ1 ARG 469 HD2 -0.02 -0.05 -0.03 -0.04 3.22 3.08 3hymJ1 ARG 469 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 3hymJ1 GLN 470 H -0.02 0.34 0.00 -0.55 8.47 8.25 3hymJ1 GLN 470 HA -0.01 0.02 0.43 -0.75 4.36 4.05 3hymJ1 GLN 470 HB2 0.02 0.10 0.15 -0.04 2.15 2.39 3hymJ1 GLN 470 HB3 0.02 -0.02 -0.01 -0.04 2.02 1.97 3hymJ1 GLN 470 HG2 0.01 -0.01 0.04 -0.04 2.40 2.41 3hymJ1 GLN 470 HG3 -0.02 -0.01 0.05 -0.04 2.39 2.37 3hymJ1 GLN 470 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 3hymJ1 GLN 470 HE22 0.03 0.01 -0.00 -0.04 7.69 7.68 3hymJ1 ALA 471 H -0.01 0.48 -0.36 -0.55 8.40 7.97 3hymJ1 ALA 471 HA -0.10 0.03 0.37 -0.75 4.34 3.89 3hymJ1 ALA 471 HB3 -0.04 0.00 0.00 -0.04 1.41 1.33 3hymJ1 LEU 472 H -0.04 0.52 -0.24 -0.55 8.37 8.07 3hymJ1 LEU 472 HA -0.11 0.14 0.44 -0.75 4.35 4.07 3hymJ1 LEU 472 HB2 -0.04 0.21 0.21 -0.04 1.64 1.98 3hymJ1 LEU 472 HB3 -0.06 -0.05 -0.01 -0.04 1.64 1.48 3hymJ1 LEU 472 HG -0.13 0.02 -0.01 -0.04 1.64 1.48 3hymJ1 LEU 472 HD13 -0.15 -0.01 -0.03 -0.04 0.93 0.69 3hymJ1 LEU 472 HD23 -0.31 0.03 0.07 -0.04 0.89 0.65 3hymJ1 VAL 473 H -0.02 0.32 -0.18 -0.55 8.24 7.81 3hymJ1 VAL 473 HA -0.01 -0.03 0.34 -0.75 4.13 3.68 3hymJ1 VAL 473 HB -0.00 0.33 0.22 -0.04 2.12 2.63 3hymJ1 VAL 473 HG13 0.02 -0.03 -0.05 -0.04 0.97 0.87 3hymJ1 VAL 473 HG23 0.00 0.00 0.02 -0.04 0.95 0.93 3hymJ1 LEU 474 H -0.06 0.14 -0.73 -0.55 8.37 7.18 3hymJ1 LEU 474 HA -0.00 0.12 0.74 -0.75 4.35 4.46 3hymJ1 LEU 474 HB2 -0.17 -0.01 0.09 -0.04 1.64 1.51 3hymJ1 LEU 474 HB3 -0.07 0.03 0.13 -0.04 1.64 1.68 3hymJ1 LEU 474 HG -0.06 0.23 0.06 -0.04 1.64 1.82 3hymJ1 LEU 474 HD13 -0.13 -0.01 0.02 -0.04 0.93 0.76 3hymJ1 LEU 474 HD23 0.05 -0.05 -0.22 -0.04 0.89 0.64 3hymJ1 ILE 475 H -0.09 0.43 -0.07 -0.55 8.25 7.97 3hymJ1 ILE 475 HA -0.05 0.16 0.65 -0.75 4.18 4.19 3hymJ1 ILE 475 HB -0.11 -0.03 0.16 -0.04 1.89 1.87 3hymJ1 ILE 475 HG12 -0.06 0.13 0.08 -0.04 1.49 1.61 3hymJ1 ILE 475 HG13 -0.12 0.01 -0.36 -0.04 1.21 0.70 3hymJ1 ILE 475 HG23 -0.06 -0.05 -0.08 -0.04 0.93 0.69 3hymJ1 ILE 475 HD13 -0.09 -0.03 -0.09 -0.04 0.88 0.62 3hymJ1 PRO 476 HA -0.09 0.04 0.52 -0.51 4.44 4.40 3hymJ1 PRO 476 HB2 -0.01 -0.05 -0.01 -0.04 2.28 2.17 3hymJ1 PRO 476 HB3 -0.01 -0.03 0.05 -0.04 2.02 1.99 3hymJ1 PRO 476 HG2 -0.01 -0.03 0.00 -0.04 2.03 1.95 3hymJ1 PRO 476 HG3 -0.02 0.12 -0.02 -0.04 2.03 2.07 3hymJ1 PRO 476 HD2 -0.02 0.04 0.01 -0.04 3.68 3.66 3hymJ1 PRO 476 HD3 -0.03 0.18 -0.60 -0.04 3.65 3.17 3hymJ1 GLN 477 H -0.04 0.12 -0.32 -0.55 8.47 7.68 3hymJ1 GLN 477 HA 0.03 0.22 0.70 -0.75 4.36 4.56 3hymJ1 GLN 477 HB2 0.04 0.00 0.16 -0.04 2.15 2.31 3hymJ1 GLN 477 HB3 0.02 0.01 0.01 -0.04 2.02 2.03 3hymJ1 GLN 477 HG2 -0.01 -0.01 -0.10 -0.04 2.40 2.23 3hymJ1 GLN 477 HG3 0.00 0.00 0.02 -0.04 2.39 2.38 3hymJ1 GLN 477 HE21 -0.02 0.09 0.03 -0.04 6.97 7.03 3hymJ1 GLN 477 HE22 -0.03 -0.01 -0.04 -0.04 7.69 7.57 3hymJ1 ASN 478 H -0.23 0.34 -0.46 -0.55 8.53 7.64 3hymJ1 ASN 478 HA -0.05 0.09 0.62 -0.75 4.76 4.66 3hymJ1 ASN 478 HB2 -0.13 0.38 0.08 -0.04 2.88 3.17 3hymJ1 ASN 478 HB3 -0.17 -0.13 0.05 -0.04 2.79 2.50 3hymJ1 ASN 478 HD21 -0.08 0.00 -0.03 -0.04 7.03 6.89 3hymJ1 ASN 478 HD22 -0.10 0.13 -0.02 -0.04 7.74 7.71 3hymJ1 ALA 479 H 0.02 0.21 0.19 -0.55 8.40 8.28 3hymJ1 ALA 479 HA 0.25 0.13 0.38 -0.75 4.34 4.35 3hymJ1 ALA 479 HB3 0.07 0.03 0.16 -0.04 1.41 1.63 3hymJ1 SER 480 H 0.00 0.11 -0.02 -0.55 8.46 8.01 3hymJ1 SER 480 HA -0.01 0.05 0.37 -0.75 4.49 4.16 3hymJ1 SER 480 HB2 -0.01 0.06 -0.02 -0.04 3.95 3.94 3hymJ1 SER 480 HB3 -0.02 0.05 0.10 -0.04 3.93 4.02 3hymJ1 THR 481 H -0.08 0.09 -0.21 -0.55 8.28 7.54 3hymJ1 THR 481 HA -0.21 -0.01 0.24 -0.75 4.39 3.66 3hymJ1 THR 481 HB -0.12 0.06 -0.02 -0.04 4.32 4.20 3hymJ1 THR 481 HG23 -0.05 -0.01 -0.05 -0.04 1.22 1.07 3hymJ1 TYR 482 H -0.05 0.33 -0.55 -0.55 8.29 7.47 3hymJ1 TYR 482 HA 0.05 0.01 0.48 -0.75 4.56 4.35 3hymJ1 TYR 482 HB2 0.04 0.24 0.28 -0.04 3.06 3.58 3hymJ1 TYR 482 HB3 0.08 0.00 0.07 -0.04 2.98 3.09 3hymJ1 TYR 482 HD2 0.11 -0.07 -0.10 -0.04 7.15 7.05 3hymJ1 TYR 482 HE2 0.05 -0.02 -0.09 -0.04 6.85 6.75 3hymJ1 SER 483 H 0.17 0.49 0.17 -0.55 8.46 8.75 3hymJ1 SER 483 HA 0.29 0.02 0.44 -0.75 4.49 4.49 3hymJ1 SER 483 HB2 0.18 -0.04 0.13 -0.04 3.95 4.18 3hymJ1 SER 483 HB3 0.03 0.10 0.25 -0.04 3.93 4.27 3hymJ1 ALA 484 H -0.15 0.73 -0.12 -0.55 8.40 8.32 3hymJ1 ALA 484 HA -0.19 -0.03 0.28 -0.75 4.34 3.64 3hymJ1 ALA 484 HB3 -0.70 0.02 -0.02 -0.04 1.41 0.66 3hymJ1 ILE 485 H -0.22 0.52 -0.53 -0.55 8.25 7.47 3hymJ1 ILE 485 HA -0.37 -0.02 0.34 -0.75 4.18 3.38 3hymJ1 ILE 485 HB -0.17 0.27 0.22 -0.04 1.89 2.17 3hymJ1 ILE 485 HG12 -0.22 -0.12 -0.03 -0.04 1.49 1.08 3hymJ1 ILE 485 HG13 -0.30 0.18 0.08 -0.04 1.21 1.13 3hymJ1 ILE 485 HG23 -0.98 -0.04 -0.13 -0.04 0.93 -0.27 3hymJ1 ILE 485 HD13 -0.01 -0.04 -0.10 -0.04 0.88 0.70 3hymJ1 GLY 486 H -0.28 0.49 0.01 -0.55 8.43 8.10 3hymJ1 GLY 486 HA2 -0.06 -0.04 0.63 -0.51 4.01 4.03 3hymJ1 GLY 486 HA3 -0.96 0.15 0.32 -0.51 4.01 3.01 3hymJ1 TYR 487 H -0.09 0.54 -0.20 -0.55 8.29 7.98 3hymJ1 TYR 487 HA 0.23 0.02 0.25 -0.75 4.56 4.31 3hymJ1 TYR 487 HB2 0.26 0.02 -0.00 -0.04 3.06 3.29 3hymJ1 TYR 487 HB3 -0.03 0.14 0.05 -0.04 2.98 3.09 3hymJ1 TYR 487 HD2 0.24 0.01 -0.06 -0.04 7.15 7.29 3hymJ1 TYR 487 HE2 0.12 0.01 -0.07 -0.04 6.85 6.87 3hymJ1 ILE 488 H -0.23 0.38 -0.25 -0.55 8.25 7.60 3hymJ1 ILE 488 HA -0.44 0.03 0.35 -0.75 4.18 3.36 3hymJ1 ILE 488 HB -0.49 0.08 0.01 -0.04 1.89 1.45 3hymJ1 ILE 488 HG12 -0.11 -0.05 0.02 -0.04 1.49 1.31 3hymJ1 ILE 488 HG13 -0.22 0.45 0.20 -0.04 1.21 1.59 3hymJ1 ILE 488 HG23 -0.23 -0.02 -0.01 -0.04 0.93 0.63 3hymJ1 ILE 488 HD13 -0.05 -0.05 -0.13 -0.04 0.88 0.61 3hymJ1 HIS 489 H -0.51 0.26 -0.38 -0.55 8.41 7.23 3hymJ1 HIS 489 HA -0.29 0.03 0.55 -0.75 4.63 4.15 3hymJ1 HIS 489 HB2 -0.23 0.15 0.12 -0.04 3.26 3.26 3hymJ1 HIS 489 HB3 -0.24 -0.22 -0.02 -0.04 3.20 2.68 3hymJ1 HIS 489 HD2 -0.16 -0.02 0.04 -0.04 6.97 6.77 3hymJ1 HIS 489 HE1 -0.71 -0.03 -0.09 -0.04 7.75 6.87 3hymJ1 SER 490 H -0.12 0.45 -0.06 -0.55 8.46 8.19 3hymJ1 SER 490 HA -0.34 -0.08 0.33 -0.75 4.49 3.65 3hymJ1 SER 490 HB2 -0.03 0.24 0.18 -0.04 3.95 4.30 3hymJ1 SER 490 HB3 0.09 -0.04 -0.09 -0.04 3.93 3.85 3hymJ1 LEU 491 H -0.49 0.41 -0.28 -0.55 8.37 7.46 3hymJ1 LEU 491 HA -0.27 0.05 0.45 -0.75 4.35 3.83 3hymJ1 LEU 491 HB2 -0.85 0.07 0.13 -0.04 1.64 0.95 3hymJ1 LEU 491 HB3 -0.57 -0.06 0.12 -0.04 1.64 1.09 3hymJ1 LEU 491 HG -0.90 0.06 -0.05 -0.04 1.64 0.70 3hymJ1 LEU 491 HD13 -0.22 -0.02 -0.03 -0.04 0.93 0.62 3hymJ1 LEU 491 HD23 -0.17 -0.01 -0.04 -0.04 0.89 0.63 3hymJ1 GLY 493 HA2 -0.86 0.02 0.17 -0.51 4.01 2.83 3hymJ1 GLY 493 HA3 -0.18 -0.06 0.34 -0.51 4.01 3.60 3hymJ1 ASN 494 H -0.31 0.40 0.12 -0.55 8.53 8.19 3hymJ1 ASN 494 HA -0.09 0.19 0.85 -0.75 4.76 4.95 3hymJ1 ASN 494 HB2 -0.10 -0.04 0.20 -0.04 2.88 2.90 3hymJ1 ASN 494 HB3 -0.15 -0.10 0.23 -0.04 2.79 2.73 3hymJ1 ASN 494 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.99 3hymJ1 ASN 494 HD22 -0.03 -0.06 0.04 -0.04 7.74 7.65 3hymJ1 PHE 495 H -0.23 0.40 -0.55 -0.55 8.34 7.41 3hymJ1 PHE 495 HA 0.02 -0.01 0.07 -0.75 4.62 3.95 3hymJ1 PHE 495 HB2 0.02 0.01 0.03 -0.04 3.15 3.17 3hymJ1 PHE 495 HB3 0.04 0.06 -0.04 -0.04 3.06 3.08 3hymJ1 PHE 495 HD2 0.05 -0.04 -0.04 -0.04 7.28 7.21 3hymJ1 PHE 495 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.35 3hymJ1 PHE 495 HZ 0.01 0.06 -0.01 -0.04 7.32 7.33 3hymJ1 GLU 496 H 0.09 0.13 -0.20 -0.55 8.60 8.08 3hymJ1 GLU 496 HA 0.03 0.09 0.44 -0.75 4.29 4.09 3hymJ1 GLU 496 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.10 3hymJ1 GLU 496 HB3 -0.01 0.01 0.02 -0.04 1.99 1.96 3hymJ1 GLU 496 HG2 0.00 0.03 0.04 -0.04 2.34 2.38 3hymJ1 GLU 496 HG3 0.06 -0.00 0.04 -0.04 2.34 2.40 3hymJ1 ASN 497 H -0.11 0.46 0.01 -0.55 8.53 8.35 3hymJ1 ASN 497 HA -0.09 0.04 0.58 -0.75 4.76 4.53 3hymJ1 ASN 497 HB2 -0.37 0.14 0.24 -0.04 2.88 2.85 3hymJ1 ASN 497 HB3 -0.96 0.00 -0.01 -0.04 2.79 1.78 3hymJ1 ASN 497 HD21 -0.04 -0.01 0.02 -0.04 7.03 6.96 3hymJ1 ASN 497 HD22 -0.16 0.02 0.06 -0.04 7.74 7.62 3hymJ1 ALA 498 H -0.16 0.34 -0.19 -0.55 8.40 7.85 3hymJ1 ALA 498 HA -0.03 -0.03 0.43 -0.75 4.34 3.96 3hymJ1 ALA 498 HB3 0.03 0.01 0.01 -0.04 1.41 1.41 3hymJ1 VAL 499 H 0.04 0.61 -0.34 -0.55 8.24 8.00 3hymJ1 VAL 499 HA 0.08 0.08 0.55 -0.75 4.13 4.09 3hymJ1 VAL 499 HB 0.01 0.11 0.07 -0.04 2.12 2.26 3hymJ1 VAL 499 HG13 -0.23 -0.01 -0.04 -0.04 0.97 0.64 3hymJ1 VAL 499 HG23 0.10 0.04 -0.03 -0.04 0.95 1.02 3hymJ1 ASP 500 H -0.02 0.35 -0.24 -0.55 8.40 7.94 3hymJ1 ASP 500 HA 0.08 0.03 0.59 -0.75 4.63 4.57 3hymJ1 ASP 500 HB2 -0.06 0.06 0.23 -0.04 2.71 2.91 3hymJ1 ASP 500 HB3 -0.13 0.18 0.29 -0.04 2.70 3.00 3hymJ1 TYR 501 H 0.09 0.54 0.01 -0.55 8.29 8.39 3hymJ1 TYR 501 HA -0.09 0.02 0.47 -0.75 4.56 4.20 3hymJ1 TYR 501 HB2 -0.17 0.04 0.06 -0.04 3.06 2.95 3hymJ1 TYR 501 HB3 -0.08 0.08 0.02 -0.04 2.98 2.96 3hymJ1 TYR 501 HD2 0.02 0.09 -0.02 -0.04 7.15 7.20 3hymJ1 TYR 501 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.81 3hymJ1 PHE 502 H 0.02 0.37 -0.41 -0.55 8.34 7.77 3hymJ1 PHE 502 HA 0.05 0.01 0.65 -0.75 4.62 4.57 3hymJ1 PHE 502 HB2 -0.08 0.06 0.20 -0.04 3.15 3.29 3hymJ1 PHE 502 HB3 -0.04 0.05 0.11 -0.04 3.06 3.14 3hymJ1 PHE 502 HD2 0.09 -0.06 -0.05 -0.04 7.28 7.22 3hymJ1 PHE 502 HE2 0.19 -0.06 -0.10 -0.04 7.38 7.37 3hymJ1 PHE 502 HZ 0.41 -0.06 -0.16 -0.04 7.32 7.47 3hymJ1 HIS 503 H 0.04 0.31 -0.53 -0.55 8.41 7.69 3hymJ1 HIS 503 HA 0.03 0.12 0.70 -0.75 4.63 4.73 3hymJ1 HIS 503 HB2 -0.06 0.23 0.29 -0.04 3.26 3.69 3hymJ1 HIS 503 HB3 -0.05 -0.10 -0.01 -0.04 3.20 3.01 3hymJ1 HIS 503 HD2 -0.03 -0.11 -0.09 -0.04 6.97 6.70 3hymJ1 HIS 503 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.66 3hymJ1 THR 504 H -0.06 0.41 0.04 -0.55 8.28 8.12 3hymJ1 THR 504 HA -0.13 0.08 0.42 -0.75 4.39 4.00 3hymJ1 THR 504 HB -0.71 0.01 -0.00 -0.04 4.32 3.57 3hymJ1 THR 504 HG23 -0.25 0.03 0.05 -0.04 1.22 1.00 3hymJ1 ALA 505 H -0.02 0.33 -0.39 -0.55 8.40 7.77 3hymJ1 ALA 505 HA 0.09 0.04 0.34 -0.75 4.34 4.06 3hymJ1 ALA 505 HB3 0.20 0.01 0.12 -0.04 1.41 1.70 3hymJ1 LEU 506 H 0.05 0.35 -0.70 -0.55 8.37 7.52 3hymJ1 LEU 506 HA 0.05 0.28 0.63 -0.75 4.35 4.56 3hymJ1 LEU 506 HB2 0.07 0.17 0.03 -0.04 1.64 1.88 3hymJ1 LEU 506 HB3 0.04 -0.07 0.06 -0.04 1.64 1.63 3hymJ1 LEU 506 HG 0.07 -0.06 -0.17 -0.04 1.64 1.44 3hymJ1 LEU 506 HD13 0.06 0.10 0.01 -0.04 0.93 1.06 3hymJ1 LEU 506 HD23 0.03 -0.01 0.04 -0.04 0.89 0.91 3hymJ1 GLY 507 H 0.00 0.28 -0.34 -0.55 8.43 7.83 3hymJ1 GLY 507 HA2 0.01 0.07 0.63 -0.51 4.01 4.21 3hymJ1 GLY 507 HA3 -0.02 0.02 0.38 -0.51 4.01 3.88 3hymJ1 LEU 508 H 0.04 -0.04 -1.05 -0.55 8.37 6.77 3hymJ1 LEU 508 HA 0.04 0.14 0.51 -0.75 4.35 4.29 3hymJ1 LEU 508 HB2 0.11 -0.08 -0.01 -0.04 1.64 1.62 3hymJ1 LEU 508 HB3 0.08 -0.06 -0.01 -0.04 1.64 1.60 3hymJ1 LEU 508 HG 0.08 0.22 -0.29 -0.04 1.64 1.60 3hymJ1 LEU 508 HD13 0.30 -0.02 -0.29 -0.04 0.93 0.88 3hymJ1 LEU 508 HD23 0.07 -0.00 0.05 -0.04 0.89 0.96 3hymJ1 ARG 509 H 0.07 0.31 0.03 -0.55 8.46 8.31 3hymJ1 ARG 509 HA 0.04 0.17 0.94 -0.75 4.34 4.73 3hymJ1 ARG 510 H 0.03 0.29 0.02 -0.55 8.46 8.25 3hymJ1 ARG 510 HA 0.03 0.19 0.79 -0.75 4.34 4.60 3hymJ1 ARG 510 HB2 0.02 -0.02 0.09 -0.04 1.90 1.95 3hymJ1 ARG 510 HB3 0.02 -0.01 0.21 -0.04 1.80 1.98 3hymJ1 ARG 510 HG2 0.02 0.23 0.05 -0.04 1.67 1.93 3hymJ1 ARG 510 HG3 0.02 -0.00 -0.07 -0.04 1.67 1.58 3hymJ1 ARG 510 HD2 0.01 -0.04 0.04 -0.04 3.22 3.19 3hymJ1 ARG 510 HD3 0.01 0.04 0.01 -0.04 3.22 3.25 3hymJ1 ASP 511 H 0.03 0.02 -0.53 -0.55 8.40 7.38 3hymJ1 ASP 511 HA 0.02 0.23 0.55 -0.75 4.63 4.67 3hymJ1 ASP 511 HB2 0.02 0.05 -0.04 -0.04 2.71 2.69 3hymJ1 ASP 511 HB3 0.02 -0.02 0.06 -0.04 2.70 2.73 3hymJ1 ASP 512 H 0.04 0.36 -0.19 -0.55 8.40 8.07 3hymJ1 ASP 512 HA 0.05 0.09 0.78 -0.75 4.63 4.80 3hymJ1 ASP 512 HB2 0.06 0.18 0.20 -0.04 2.71 3.12 3hymJ1 ASP 512 HB3 0.06 0.04 0.23 -0.04 2.70 2.99 3hymJ1 THR 513 H 0.05 0.38 0.01 -0.55 8.28 8.16 3hymJ1 THR 513 HA 0.01 0.09 0.22 -0.75 4.39 3.96 3hymJ1 THR 513 HB 0.03 0.08 0.08 -0.04 4.32 4.47 3hymJ1 THR 513 HG23 0.07 0.01 0.01 -0.04 1.22 1.26 3hymJ1 PHE 514 H 0.18 0.05 -0.24 -0.55 8.34 7.78 3hymJ1 PHE 514 HA -0.06 0.10 0.41 -0.75 4.62 4.31 3hymJ1 PHE 514 HB2 -0.04 0.00 0.06 -0.04 3.15 3.14 3hymJ1 PHE 514 HB3 -0.03 -0.05 0.02 -0.04 3.06 2.96 3hymJ1 PHE 514 HD2 -0.09 0.02 -0.30 -0.04 7.28 6.86 3hymJ1 PHE 514 HE2 -0.23 0.03 -0.09 -0.04 7.38 7.05 3hymJ1 PHE 514 HZ -1.77 0.03 -0.07 -0.04 7.32 5.48 3hymJ1 SER 515 H 0.14 0.10 -0.21 -0.55 8.46 7.93 3hymJ1 SER 515 HA -0.32 0.07 0.32 -0.75 4.49 3.80 3hymJ1 SER 515 HB2 0.05 0.08 0.08 -0.04 3.95 4.12 3hymJ1 SER 515 HB3 0.03 0.10 0.07 -0.04 3.93 4.09 3hymJ1 VAL 516 H -0.05 0.21 -0.42 -0.55 8.24 7.43 3hymJ1 VAL 516 HA -0.09 0.11 0.56 -0.75 4.13 3.96 3hymJ1 VAL 516 HB -0.05 0.07 0.03 -0.04 2.12 2.14 3hymJ1 VAL 516 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.79 3hymJ1 VAL 516 HG23 -0.01 0.07 -0.07 -0.04 0.95 0.90 3hymJ1 THR 517 H -0.12 0.33 -0.12 -0.55 8.28 7.82 3hymJ1 THR 517 HA -0.12 0.01 0.29 -0.75 4.39 3.82 3hymJ1 THR 517 HB -0.26 0.11 0.18 -0.04 4.32 4.32 3hymJ1 THR 517 HG23 -0.05 -0.03 0.07 -0.04 1.22 1.18 3hymJ1 LEU 519 HA -0.00 -0.10 0.25 -0.75 4.35 3.75 3hymJ1 LEU 519 HB2 -0.11 0.11 0.18 -0.04 1.64 1.77 3hymJ1 LEU 519 HB3 -0.04 -0.07 -0.05 -0.04 1.64 1.44 3hymJ1 LEU 519 HG -0.13 0.06 0.10 -0.04 1.64 1.63 3hymJ1 LEU 519 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.83 3hymJ1 LEU 519 HD23 -0.09 -0.02 0.02 -0.04 0.89 0.76 3hymJ1 GLY 520 H -0.09 0.48 -1.08 -0.55 8.43 7.20 3hymJ1 GLY 520 HA2 -0.06 0.02 0.61 -0.51 4.01 4.08 3hymJ1 GLY 520 HA3 -0.13 0.06 0.29 -0.51 4.01 3.73 3hymJ1 HIS 521 H -0.06 0.48 0.35 -0.55 8.41 8.64 3hymJ1 HIS 521 HA -0.02 0.02 0.42 -0.75 4.63 4.30 3hymJ1 HIS 521 HB2 0.02 0.01 0.03 -0.04 3.26 3.29 3hymJ1 HIS 521 HB3 0.04 0.01 -0.05 -0.04 3.20 3.16 3hymJ1 HIS 521 HD2 -0.00 -0.01 0.03 -0.04 6.97 6.95 3hymJ1 HIS 521 HE1 -0.06 -0.06 0.03 -0.04 7.75 7.62 3hymJ1 CYS 522 H 0.11 0.09 -0.43 -0.55 8.50 7.72 3hymJ1 CYS 522 HA 0.00 0.04 0.25 -0.75 4.58 4.11 3hymJ1 CYS 522 HB2 0.10 0.07 0.03 -0.04 2.97 3.13 3hymJ1 CYS 522 HB3 0.11 -0.01 -0.09 -0.04 2.97 2.94 3hymJ1 ILE 523 H 0.02 0.33 -0.26 -0.55 8.25 7.78 3hymJ1 ILE 523 HA 0.08 0.09 0.46 -0.75 4.18 4.06 3hymJ1 ILE 523 HB 0.04 -0.03 0.06 -0.04 1.89 1.92 3hymJ1 ILE 523 HG12 0.09 -0.01 -0.27 -0.04 1.49 1.25 3hymJ1 ILE 523 HG13 0.22 -0.04 0.02 -0.04 1.21 1.37 3hymJ1 ILE 523 HG23 0.01 0.07 0.12 -0.04 0.93 1.09 3hymJ1 ILE 523 HD13 0.08 -0.02 -0.04 -0.04 0.88 0.85 3hymJ1 GLU 524 H -0.01 0.54 -0.09 -0.55 8.60 8.49 3hymJ1 GLU 524 HA -0.01 -0.06 0.21 -0.75 4.29 3.68 3hymJ1 GLU 524 HB2 -0.02 0.15 0.11 -0.04 2.09 2.29 3hymJ1 GLU 524 HB3 -0.02 -0.05 0.10 -0.04 1.99 1.98 3hymJ1 GLU 524 HG2 -0.05 0.03 0.04 -0.04 2.34 2.31 3hymJ1 GLU 524 HG3 -0.07 -0.06 -0.01 -0.04 2.34 2.16 3hymJ1 TYR 526 HA -0.05 -0.13 0.20 -0.75 4.56 3.82 3hymJ1 TYR 526 HB2 -0.03 -0.01 0.09 -0.04 3.06 3.07 3hymJ1 TYR 526 HB3 -0.02 0.12 0.11 -0.04 2.98 3.14 3hymJ1 TYR 526 HD2 -0.01 0.02 -0.02 -0.04 7.15 7.10 3hymJ1 TYR 526 HE2 0.00 -0.02 -0.01 -0.04 6.85 6.78 3hymJ1 ILE 527 H -0.02 0.57 -0.73 -0.55 8.25 7.52 3hymJ1 ILE 527 HA -0.27 -0.08 0.64 -0.75 4.18 3.71 3hymJ1 ILE 527 HB -0.05 0.22 0.24 -0.04 1.89 2.26 3hymJ1 ILE 527 HG12 -0.07 -0.08 -0.03 -0.04 1.49 1.26 3hymJ1 ILE 527 HG13 0.01 0.22 -0.08 -0.04 1.21 1.32 3hymJ1 ILE 527 HG23 -0.07 -0.04 0.00 -0.04 0.93 0.78 3hymJ1 ILE 527 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 3hymJ1 GLY 528 H -0.21 0.11 0.18 -0.55 8.43 7.97 3hymJ1 GLY 528 HA2 -0.08 -0.07 0.34 -0.51 4.01 3.70 3hymJ1 GLY 528 HA3 -0.06 0.21 0.64 -0.51 4.01 4.29 3hymJ1 ASP 529 H -0.14 0.03 0.12 -0.55 8.40 7.87 3hymJ1 ASP 529 HA -0.04 0.16 0.14 -0.75 4.63 4.14 3hymJ1 ASP 529 HB2 -0.03 -0.02 0.07 -0.04 2.71 2.68 3hymJ1 ASP 529 HB3 -0.00 0.01 0.10 -0.04 2.70 2.77