============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 4 1.000 6.469 56.295 78.237 -99.200 -91.000 TRP 5 1.040 10.811 49.783 82.183 -99.200 -91.000 TRP6 5 1.020 9.942 47.941 83.386 -99.200 -91.000 TYR 10 0.840 -6.171 49.735 90.833 -99.200 -91.000 TYR 11 0.840 -7.894 45.501 84.096 -99.200 -91.000 PHE 21 1.000 3.285 54.928 86.013 -99.200 -91.000 HIS 22 0.900 1.490 54.632 78.748 -99.200 -91.000 PHE 33 1.000 1.711 54.505 100.796 -99.200 -91.000 PHE 42 1.000 -0.780 52.994 87.936 -99.200 -91.000 HIS 62 0.900 -4.871 45.585 105.126 -99.200 -91.000 TYR 70 0.840 14.429 46.888 91.800 -99.200 -91.000 TYR 71 0.840 13.921 46.284 81.033 -99.200 -91.000 PHE 77 1.000 15.675 40.596 88.700 -99.200 -91.000 PHE 87 1.000 -1.042 35.908 96.597 -99.200 -91.000 TYR 97 0.840 11.678 29.435 88.083 -99.200 -91.000 TRP 99 1.040 6.493 25.827 88.729 -99.200 -91.000 TRP6 99 1.020 7.310 27.884 89.579 -99.200 -91.000 HIS 100 0.900 -1.985 25.407 83.352 -99.200 -91.000 PHE 116 1.000 10.000 39.100 79.555 -99.200 -91.000 PHE 121 1.000 8.925 37.392 73.962 -99.200 -91.000 PHE 133 1.000 -0.501 35.987 61.969 -99.200 -91.000 TYR 137 0.840 -3.115 37.379 67.708 -99.200 -91.000 PHE 149 1.000 -0.734 45.736 94.234 -99.200 -91.000 TRP 153 1.040 -5.238 34.529 89.803 -99.200 -91.000 TRP6 153 1.020 -3.505 36.123 89.952 -99.200 -91.000 TYR 157 0.840 -4.185 31.737 97.349 -99.200 -91.000 TRP 168 1.040 -7.347 42.284 88.623 -99.200 -91.000 TRP6 168 1.020 -6.849 42.115 86.315 -99.200 -91.000 HIS 172 0.900 -0.367 44.578 77.814 -99.200 -91.000 TRP 179 1.040 12.709 42.873 71.429 -99.200 -91.000 TRP6 179 1.020 13.250 45.019 70.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u7fA1 GLU 228 HA 0.25 -0.07 0.19 -0.75 4.29 3.92 1u7fA1 GLU 228 HB2 0.23 -0.05 0.04 -0.04 2.09 2.26 1u7fA1 GLU 228 HB3 0.14 -0.02 0.03 -0.04 1.99 2.10 1u7fA1 GLU 228 HG2 0.18 0.16 -0.21 -0.04 2.34 2.42 1u7fA1 GLU 228 HG3 0.26 -0.07 -0.01 -0.04 2.34 2.48 1u7fA1 PRO 229 HA 0.02 -0.01 0.37 -0.51 4.44 4.31 1u7fA1 PRO 229 HB2 0.05 0.10 -0.20 -0.04 2.28 2.19 1u7fA1 PRO 229 HB3 0.01 -0.02 0.02 -0.04 2.02 2.00 1u7fA1 PRO 229 HG2 -0.17 -0.08 -0.19 -0.04 2.03 1.55 1u7fA1 PRO 229 HG3 -0.11 0.06 -0.03 -0.04 2.03 1.91 1u7fA1 PRO 229 HD2 0.05 0.05 0.08 -0.04 3.68 3.82 1u7fA1 PRO 229 HD3 -0.03 0.16 0.13 -0.04 3.65 3.87 1u7fA1 ALA 230 H -0.04 0.07 0.13 -0.55 8.40 8.01 1u7fA1 ALA 230 HA -0.15 0.10 0.42 -0.75 4.34 3.95 1u7fA1 ALA 230 HB3 -0.41 -0.02 0.10 -0.04 1.41 1.03 1u7fA1 PHE 231 H 0.03 0.02 -0.06 -0.55 8.34 7.77 1u7fA1 PHE 231 HA -0.01 0.44 0.98 -0.75 4.62 5.29 1u7fA1 PHE 231 HB2 -0.06 -0.10 0.04 -0.04 3.15 2.98 1u7fA1 PHE 231 HB3 -0.15 0.12 0.02 -0.04 3.06 3.01 1u7fA1 PHE 231 HD2 -0.12 -0.01 -0.54 -0.04 7.28 6.57 1u7fA1 PHE 231 HE2 -0.16 0.00 -0.07 -0.04 7.38 7.12 1u7fA1 PHE 231 HZ -0.15 -0.01 -0.04 -0.04 7.32 7.08 1u7fA1 TRP 232 H 0.20 0.37 0.11 -0.55 7.97 8.10 1u7fA1 TRP 232 HA -0.08 0.03 0.54 -0.75 4.62 4.37 1u7fA1 TRP 232 HB2 -0.52 -0.10 0.09 -0.04 3.23 2.65 1u7fA1 TRP 232 HB3 -0.03 0.11 0.02 -0.04 3.23 3.29 1u7fA1 TRP 232 HD1 0.08 0.14 -0.21 -0.04 7.22 7.18 1u7fA1 TRP 232 HE1 0.11 0.60 -0.16 -0.04 10.20 10.70 1u7fA1 TRP 232 HE3 -0.48 -0.09 -0.21 -0.04 7.59 6.77 1u7fA1 TRP 232 HZ2 0.08 0.07 -0.26 -0.04 7.44 7.29 1u7fA1 TRP 232 HZ3 -0.14 -0.06 -0.17 -0.04 7.13 6.72 1u7fA1 TRP 232 HH2 0.05 -0.07 -0.23 -0.04 7.19 6.89 1u7fA1 CYS 233 H -0.40 0.28 -0.11 -0.55 8.50 7.73 1u7fA1 CYS 233 HA -0.18 0.09 0.53 -0.75 4.58 4.27 1u7fA1 CYS 233 HB2 -0.27 0.18 0.20 -0.04 2.97 3.03 1u7fA1 CYS 233 HB3 -0.44 0.05 -0.25 -0.04 2.97 2.29 1u7fA1 SER 234 H -0.19 0.45 0.41 -0.55 8.46 8.59 1u7fA1 SER 234 HA -0.41 0.28 1.11 -0.75 4.49 4.72 1u7fA1 SER 234 HB2 -0.54 0.04 0.03 -0.04 3.95 3.43 1u7fA1 SER 234 HB3 -0.19 -0.03 -0.03 -0.04 3.93 3.63 1u7fA1 ILE 235 H -0.29 0.67 0.38 -0.55 8.25 8.47 1u7fA1 ILE 235 HA -0.11 0.37 1.22 -0.75 4.18 4.90 1u7fA1 ILE 235 HB -0.01 -0.04 0.04 -0.04 1.89 1.84 1u7fA1 ILE 235 HG12 -0.13 0.05 -0.35 -0.04 1.49 1.01 1u7fA1 ILE 235 HG13 -0.13 -0.05 -0.33 -0.04 1.21 0.65 1u7fA1 ILE 235 HG23 0.10 -0.00 -0.17 -0.04 0.93 0.82 1u7fA1 ILE 235 HD13 -0.09 0.00 -0.18 -0.04 0.88 0.56 1u7fA1 SER 236 H -0.03 0.62 0.34 -0.55 8.46 8.85 1u7fA1 SER 236 HA 0.02 0.18 1.10 -0.75 4.49 5.04 1u7fA1 SER 236 HB2 0.03 -0.01 0.12 -0.04 3.95 4.06 1u7fA1 SER 236 HB3 -0.10 0.09 -0.04 -0.04 3.93 3.84 1u7fA1 TYR 237 H 0.19 0.25 0.15 -0.55 8.29 8.33 1u7fA1 TYR 237 HA -0.11 0.12 0.78 -0.75 4.56 4.60 1u7fA1 TYR 237 HB2 -0.19 -0.09 0.04 -0.04 3.06 2.78 1u7fA1 TYR 237 HB3 -0.09 0.23 0.19 -0.04 2.98 3.26 1u7fA1 TYR 237 HD2 -0.14 0.07 -0.07 -0.04 7.15 6.97 1u7fA1 TYR 237 HE2 -0.12 -0.05 -0.09 -0.04 6.85 6.54 1u7fA1 TYR 238 H -0.67 0.65 0.45 -0.55 8.29 8.16 1u7fA1 TYR 238 HA -0.71 0.13 0.84 -0.75 4.56 4.07 1u7fA1 TYR 238 HB2 -2.83 0.03 -0.06 -0.04 3.06 0.15 1u7fA1 TYR 238 HB3 -1.03 0.09 -0.21 -0.04 2.98 1.79 1u7fA1 TYR 238 HD2 -0.53 0.02 -0.53 -0.04 7.15 6.06 1u7fA1 TYR 238 HE2 -0.16 -0.03 -0.18 -0.04 6.85 6.44 1u7fA1 GLU 239 H -0.33 0.64 0.07 -0.55 8.60 8.43 1u7fA1 GLU 239 HA -0.18 0.42 0.91 -0.75 4.29 4.68 1u7fA1 GLU 239 HB2 -0.22 -0.04 0.12 -0.04 2.09 1.91 1u7fA1 GLU 239 HB3 -0.10 -0.09 0.13 -0.04 1.99 1.89 1u7fA1 GLU 239 HG2 -0.14 0.13 0.11 -0.04 2.34 2.40 1u7fA1 GLU 239 HG3 -0.72 -0.03 -0.29 -0.04 2.34 1.27 1u7fA1 LEU 240 H 0.22 0.31 -0.07 -0.55 8.37 8.28 1u7fA1 LEU 240 HA 0.17 0.29 0.14 -0.75 4.35 4.20 1u7fA1 LEU 240 HB2 0.04 0.22 0.52 -0.04 1.64 2.38 1u7fA1 LEU 240 HB3 0.05 -0.07 0.27 -0.04 1.64 1.86 1u7fA1 LEU 240 HG 0.02 -0.07 -0.02 -0.04 1.64 1.52 1u7fA1 LEU 240 HD13 0.03 0.07 -0.31 -0.04 0.93 0.68 1u7fA1 LEU 240 HD23 0.01 -0.03 -0.27 -0.04 0.89 0.56 1u7fA1 ASN 241 H 0.09 0.14 0.14 -0.55 8.53 8.36 1u7fA1 ASN 241 HA 0.29 0.13 0.65 -0.75 4.76 5.07 1u7fA1 ASN 241 HB2 0.09 -0.02 0.15 -0.04 2.88 3.06 1u7fA1 ASN 241 HB3 0.06 0.00 0.08 -0.04 2.79 2.88 1u7fA1 ASN 241 HD21 0.02 -0.01 -0.00 -0.04 7.03 7.00 1u7fA1 ASN 241 HD22 0.04 -0.02 0.03 -0.04 7.74 7.75 1u7fA1 GLN 242 H 0.08 0.25 -0.80 -0.55 8.47 7.45 1u7fA1 GLN 242 HA -0.00 0.20 1.10 -0.75 4.36 4.91 1u7fA1 GLN 242 HB2 -0.02 -0.04 -0.11 -0.04 2.15 1.94 1u7fA1 GLN 242 HB3 -0.07 0.09 0.03 -0.04 2.02 2.03 1u7fA1 GLN 242 HG2 -0.14 0.20 -0.45 -0.04 2.40 1.96 1u7fA1 GLN 242 HG3 -0.08 -0.03 0.03 -0.04 2.39 2.27 1u7fA1 GLN 242 HE21 -0.05 -0.17 -0.03 -0.04 6.97 6.68 1u7fA1 GLN 242 HE22 -0.09 0.06 -0.10 -0.04 7.69 7.51 1u7fA1 ARG 243 H -0.23 0.12 0.09 -0.55 8.46 7.89 1u7fA1 ARG 243 HA -1.16 0.18 0.50 -0.75 4.34 3.11 1u7fA1 ARG 243 HB2 -0.29 -0.07 0.16 -0.04 1.90 1.65 1u7fA1 ARG 243 HB3 -0.36 0.06 -0.06 -0.04 1.80 1.39 1u7fA1 ARG 243 HG2 -1.60 0.03 -0.05 -0.04 1.67 0.01 1u7fA1 ARG 243 HG3 -0.32 -0.04 -0.01 -0.04 1.67 1.26 1u7fA1 ARG 243 HD2 -0.29 -0.05 -0.06 -0.04 3.22 2.78 1u7fA1 ARG 243 HD3 -0.24 -0.04 -0.04 -0.04 3.22 2.86 1u7fA1 VAL 244 H -0.48 0.59 0.22 -0.55 8.24 8.02 1u7fA1 VAL 244 HA -0.14 0.11 0.99 -0.75 4.13 4.33 1u7fA1 VAL 244 HB -0.38 -0.02 -0.11 -0.04 2.12 1.58 1u7fA1 VAL 244 HG13 0.07 0.01 -0.32 -0.04 0.97 0.69 1u7fA1 VAL 244 HG23 -0.19 0.01 -0.21 -0.04 0.95 0.51 1u7fA1 GLY 245 H -0.04 0.08 0.11 -0.55 8.43 8.04 1u7fA1 GLY 245 HA2 0.02 -0.04 0.38 -0.51 4.01 3.86 1u7fA1 GLY 245 HA3 0.09 0.13 0.56 -0.51 4.01 4.28 1u7fA1 GLU 246 H 0.05 0.07 0.15 -0.55 8.60 8.32 1u7fA1 GLU 246 HA -0.04 0.10 0.61 -0.75 4.29 4.20 1u7fA1 GLU 246 HB2 -0.02 0.05 0.02 -0.04 2.09 2.09 1u7fA1 GLU 246 HB3 -0.05 0.00 0.14 -0.04 1.99 2.03 1u7fA1 GLU 246 HG2 -0.03 0.01 0.02 -0.04 2.34 2.30 1u7fA1 GLU 246 HG3 -0.00 -0.08 0.07 -0.04 2.34 2.28 1u7fA1 THR 247 H -0.10 0.06 0.15 -0.55 8.28 7.84 1u7fA1 THR 247 HA -0.18 0.16 0.54 -0.75 4.39 4.15 1u7fA1 THR 247 HB -0.19 -0.05 0.05 -0.04 4.32 4.09 1u7fA1 THR 247 HG23 -0.49 0.01 -0.20 -0.04 1.22 0.50 1u7fA1 PHE 248 H -0.41 0.62 0.39 -0.55 8.34 8.38 1u7fA1 PHE 248 HA -0.54 0.16 0.90 -0.75 4.62 4.39 1u7fA1 PHE 248 HB2 -1.98 0.08 0.03 -0.04 3.15 1.23 1u7fA1 PHE 248 HB3 -1.10 -0.04 0.18 -0.04 3.06 2.06 1u7fA1 PHE 248 HD2 -0.44 -0.04 -0.21 -0.04 7.28 6.54 1u7fA1 PHE 248 HE2 -0.09 0.04 -0.18 -0.04 7.38 7.11 1u7fA1 PHE 248 HZ -0.02 0.04 -0.32 -0.04 7.32 6.97 1u7fA1 HIS 249 H -0.94 0.24 0.14 -0.55 8.41 7.30 1u7fA1 HIS 249 HA -0.50 0.20 1.13 -0.75 4.63 4.71 1u7fA1 HIS 249 HB2 -1.26 -0.02 0.13 -0.04 3.26 2.08 1u7fA1 HIS 249 HB3 -1.95 0.03 -0.01 -0.04 3.20 1.23 1u7fA1 HIS 249 HD2 -0.41 0.02 -0.08 -0.04 6.97 6.45 1u7fA1 HIS 249 HE1 -0.25 0.00 -0.11 -0.04 7.75 7.35 1u7fA1 ALA 250 H -0.28 0.58 0.23 -0.55 8.40 8.39 1u7fA1 ALA 250 HA 0.01 0.07 0.59 -0.75 4.34 4.26 1u7fA1 ALA 250 HB3 -0.44 0.01 -0.02 -0.04 1.41 0.92 1u7fA1 SER 251 H 0.13 0.13 0.30 -0.55 8.46 8.47 1u7fA1 SER 251 HA 0.04 0.27 0.89 -0.75 4.49 4.94 1u7fA1 SER 251 HB2 -0.09 0.03 0.08 -0.04 3.95 3.93 1u7fA1 SER 251 HB3 0.11 0.01 0.06 -0.04 3.93 4.07 1u7fA1 GLN 252 H 0.19 0.02 0.16 -0.55 8.47 8.29 1u7fA1 GLN 252 HA 0.19 0.15 0.56 -0.75 4.36 4.50 1u7fA1 GLN 252 HB2 0.21 0.06 0.05 -0.04 2.15 2.43 1u7fA1 GLN 252 HB3 0.16 0.01 0.10 -0.04 2.02 2.26 1u7fA1 GLN 252 HG2 0.14 -0.01 0.03 -0.04 2.40 2.51 1u7fA1 GLN 252 HG3 0.12 -0.05 -0.09 -0.04 2.39 2.33 1u7fA1 GLN 252 HE21 0.06 0.02 -0.01 -0.04 6.97 7.00 1u7fA1 GLN 252 HE22 0.07 -0.08 -0.03 -0.04 7.69 7.61 1u7fA1 PRO 253 HA 0.15 0.09 0.44 -0.51 4.44 4.60 1u7fA1 PRO 253 HB2 0.08 0.01 0.08 -0.04 2.28 2.41 1u7fA1 PRO 253 HB3 0.08 0.06 0.18 -0.04 2.02 2.31 1u7fA1 PRO 253 HG2 0.12 -0.03 0.13 -0.04 2.03 2.21 1u7fA1 PRO 253 HG3 0.09 0.04 0.12 -0.04 2.03 2.24 1u7fA1 PRO 253 HD2 0.14 0.05 0.26 -0.04 3.68 4.10 1u7fA1 PRO 253 HD3 0.14 0.19 0.26 -0.04 3.65 4.20 1u7fA1 SER 254 H 0.18 0.14 -0.14 -0.55 8.46 8.09 1u7fA1 SER 254 HA 0.11 0.32 1.05 -0.75 4.49 5.21 1u7fA1 SER 254 HB2 0.13 -0.05 -0.04 -0.04 3.95 3.95 1u7fA1 SER 254 HB3 0.08 -0.05 0.08 -0.04 3.93 3.99 1u7fA1 MET 255 H 0.05 0.60 0.34 -0.55 8.47 8.90 1u7fA1 MET 255 HA 0.06 0.11 0.70 -0.75 4.52 4.64 1u7fA1 MET 255 HB2 0.10 0.07 0.11 -0.04 2.15 2.39 1u7fA1 MET 255 HB3 0.19 0.02 -0.09 -0.04 2.03 2.11 1u7fA1 MET 255 HG2 0.28 0.07 -0.23 -0.04 2.63 2.71 1u7fA1 MET 255 HG3 0.16 -0.06 -0.13 -0.04 2.56 2.49 1u7fA1 MET 255 HE3 -0.18 -0.00 -0.19 -0.04 2.10 1.68 1u7fA1 THR 256 H 0.02 0.69 0.42 -0.55 8.28 8.87 1u7fA1 THR 256 HA 0.03 0.21 1.17 -0.75 4.39 5.05 1u7fA1 THR 256 HB 0.04 0.14 -0.02 -0.04 4.32 4.44 1u7fA1 THR 256 HG23 0.01 -0.03 -0.19 -0.04 1.22 0.97 1u7fA1 VAL 257 H 0.05 0.61 0.29 -0.55 8.24 8.64 1u7fA1 VAL 257 HA -0.11 0.21 0.97 -0.75 4.13 4.44 1u7fA1 VAL 257 HB 0.19 -0.07 0.23 -0.04 2.12 2.44 1u7fA1 VAL 257 HG13 -0.14 0.01 -0.06 -0.04 0.97 0.74 1u7fA1 VAL 257 HG23 0.06 -0.01 -0.10 -0.04 0.95 0.86 1u7fA1 ASP 258 H -0.16 0.35 0.12 -0.55 8.40 8.16 1u7fA1 ASP 258 HA -0.20 0.21 0.76 -0.75 4.63 4.64 1u7fA1 ASP 258 HB2 -0.05 0.17 0.14 -0.04 2.71 2.93 1u7fA1 ASP 258 HB3 0.05 0.24 -0.24 -0.04 2.70 2.72 1u7fA1 GLY 259 H -0.60 0.72 0.11 -0.55 8.43 8.12 1u7fA1 GLY 259 HA2 -0.47 0.11 0.76 -0.51 4.01 3.90 1u7fA1 GLY 259 HA3 -0.55 0.06 0.39 -0.51 4.01 3.40 1u7fA1 PHE 260 H -0.20 0.02 -0.34 -0.55 8.34 7.27 1u7fA1 PHE 260 HA -0.09 0.28 0.65 -0.75 4.62 4.70 1u7fA1 PHE 260 HB2 -0.08 -0.01 0.01 -0.04 3.15 3.03 1u7fA1 PHE 260 HB3 -0.06 -0.10 0.13 -0.04 3.06 2.98 1u7fA1 PHE 260 HD2 -0.06 0.02 -0.06 -0.04 7.28 7.14 1u7fA1 PHE 260 HE2 -0.05 0.01 -0.27 -0.04 7.38 7.03 1u7fA1 PHE 260 HZ -0.04 -0.01 -0.14 -0.04 7.32 7.09 1u7fA1 THR 261 H 0.14 0.12 0.04 -0.55 8.28 8.04 1u7fA1 THR 261 HA -0.01 0.28 1.01 -0.75 4.39 4.91 1u7fA1 THR 261 HB 0.00 0.05 0.05 -0.04 4.32 4.38 1u7fA1 THR 261 HG23 0.01 0.02 -0.33 -0.04 1.22 0.88 1u7fA1 ASP 262 H 0.05 0.05 -0.09 -0.55 8.40 7.86 1u7fA1 ASP 262 HA 0.02 0.19 0.64 -0.75 4.63 4.73 1u7fA1 ASP 262 HB2 0.02 -0.01 0.05 -0.04 2.71 2.73 1u7fA1 ASP 262 HB3 0.04 -0.01 0.09 -0.04 2.70 2.78 1u7fA1 PRO 263 HA 0.06 0.16 0.61 -0.51 4.44 4.76 1u7fA1 PRO 263 HB2 0.03 0.02 0.04 -0.04 2.28 2.33 1u7fA1 PRO 263 HB3 0.02 0.07 0.07 -0.04 2.02 2.14 1u7fA1 PRO 263 HG2 0.02 -0.01 0.06 -0.04 2.03 2.06 1u7fA1 PRO 263 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1u7fA1 PRO 263 HD2 0.02 -0.00 0.27 -0.04 3.68 3.93 1u7fA1 PRO 263 HD3 0.02 0.48 0.37 -0.04 3.65 4.48 1u7fA1 SER 264 H 0.04 0.08 -0.14 -0.55 8.46 7.89 1u7fA1 SER 264 HA 0.05 0.30 1.01 -0.75 4.49 5.09 1u7fA1 SER 264 HB2 0.03 0.00 0.18 -0.04 3.95 4.12 1u7fA1 SER 264 HB3 0.02 0.04 -0.06 -0.04 3.93 3.90 1u7fA1 ASN 265 H 0.11 0.38 -0.17 -0.55 8.53 8.30 1u7fA1 ASN 265 HA 0.07 0.20 1.04 -0.75 4.76 5.31 1u7fA1 ASN 265 HB2 0.05 0.02 -0.10 -0.04 2.88 2.81 1u7fA1 ASN 265 HB3 0.08 0.07 0.17 -0.04 2.79 3.07 1u7fA1 ASN 265 HD21 0.04 0.04 -0.02 -0.04 7.03 7.04 1u7fA1 ASN 265 HD22 0.03 0.01 -0.03 -0.04 7.74 7.72 1u7fA1 SER 266 H 0.08 0.23 0.11 -0.55 8.46 8.33 1u7fA1 SER 266 HA 0.13 0.15 0.38 -0.75 4.49 4.39 1u7fA1 SER 266 HB2 0.07 -0.02 0.18 -0.04 3.95 4.15 1u7fA1 SER 266 HB3 0.05 0.05 0.13 -0.04 3.93 4.12 1u7fA1 GLU 267 H 0.13 -0.05 -0.61 -0.55 8.60 7.53 1u7fA1 GLU 267 HA 0.17 0.22 0.94 -0.75 4.29 4.87 1u7fA1 GLU 267 HB2 0.08 -0.03 -0.02 -0.04 2.09 2.08 1u7fA1 GLU 267 HB3 0.08 0.05 0.19 -0.04 1.99 2.27 1u7fA1 GLU 267 HG2 0.11 0.07 -0.01 -0.04 2.34 2.47 1u7fA1 GLU 267 HG3 0.09 -0.11 -0.05 -0.04 2.34 2.22 1u7fA1 ARG 268 H 0.16 0.51 -0.09 -0.55 8.46 8.49 1u7fA1 ARG 268 HA -0.00 0.32 1.13 -0.75 4.34 5.03 1u7fA1 ARG 268 HB2 0.06 -0.06 0.11 -0.04 1.90 1.97 1u7fA1 ARG 268 HB3 0.03 -0.02 -0.12 -0.04 1.80 1.65 1u7fA1 ARG 268 HG2 0.03 0.09 -0.08 -0.04 1.67 1.67 1u7fA1 ARG 268 HG3 0.05 -0.09 -0.38 -0.04 1.67 1.21 1u7fA1 ARG 268 HD2 0.02 0.03 -0.08 -0.04 3.22 3.15 1u7fA1 ARG 268 HD3 0.03 -0.05 -0.05 -0.04 3.22 3.11 1u7fA1 PHE 269 H -0.18 0.76 0.31 -0.55 8.34 8.67 1u7fA1 PHE 269 HA -0.56 0.14 0.71 -0.75 4.62 4.16 1u7fA1 PHE 269 HB2 -1.59 -0.01 0.03 -0.04 3.15 1.54 1u7fA1 PHE 269 HB3 -0.50 -0.07 0.28 -0.04 3.06 2.73 1u7fA1 PHE 269 HD2 -0.25 -0.02 -0.04 -0.04 7.28 6.93 1u7fA1 PHE 269 HE2 -0.06 -0.03 -0.14 -0.04 7.38 7.11 1u7fA1 PHE 269 HZ -0.05 0.11 0.04 -0.04 7.32 7.38 1u7fA1 CYS 270 H 0.09 0.32 0.01 -0.55 8.50 8.36 1u7fA1 CYS 270 HA -0.20 0.08 0.84 -0.75 4.58 4.55 1u7fA1 CYS 270 HB2 0.00 0.21 -0.01 -0.04 2.97 3.12 1u7fA1 CYS 270 HB3 -0.05 0.22 -0.31 -0.04 2.97 2.79 1u7fA1 LEU 271 H -0.49 0.70 0.31 -0.55 8.37 8.35 1u7fA1 LEU 271 HA -0.64 0.05 0.50 -0.75 4.35 3.51 1u7fA1 LEU 271 HB2 -0.65 0.02 0.04 -0.04 1.64 1.02 1u7fA1 LEU 271 HB3 -1.09 -0.01 0.05 -0.04 1.64 0.54 1u7fA1 LEU 271 HG -0.82 0.12 0.03 -0.04 1.64 0.92 1u7fA1 LEU 271 HD13 -0.71 -0.02 -0.15 -0.04 0.93 0.01 1u7fA1 LEU 271 HD23 -1.64 -0.02 -0.09 -0.04 0.89 -0.90 1u7fA1 GLY 272 H -0.27 0.15 -0.32 -0.55 8.43 7.45 1u7fA1 GLY 272 HA2 -0.20 0.04 0.31 -0.51 4.01 3.66 1u7fA1 GLY 272 HA3 -0.16 0.12 -0.01 -0.51 4.01 3.46 1u7fA1 LEU 273 H -0.12 0.16 -0.50 -0.55 8.37 7.37 1u7fA1 LEU 273 HA -0.04 0.15 0.72 -0.75 4.35 4.42 1u7fA1 LEU 273 HB2 -0.02 -0.05 0.03 -0.04 1.64 1.56 1u7fA1 LEU 273 HB3 -0.02 -0.03 -0.03 -0.04 1.64 1.52 1u7fA1 LEU 273 HG -0.05 0.16 -0.08 -0.04 1.64 1.64 1u7fA1 LEU 273 HD13 -0.00 -0.00 -0.22 -0.04 0.93 0.67 1u7fA1 LEU 273 HD23 0.02 0.01 -0.24 -0.04 0.89 0.64 1u7fA1 LEU 274 H -0.12 0.21 -0.19 -0.55 8.37 7.72 1u7fA1 LEU 274 HA -0.02 -0.05 0.49 -0.75 4.35 4.01 1u7fA1 LEU 274 HB2 -0.09 0.17 0.07 -0.04 1.64 1.75 1u7fA1 LEU 274 HB3 0.04 -0.04 -0.10 -0.04 1.64 1.49 1u7fA1 LEU 274 HG -0.18 0.06 0.11 -0.04 1.64 1.58 1u7fA1 LEU 274 HD13 -0.17 0.02 -0.05 -0.04 0.93 0.69 1u7fA1 LEU 274 HD23 0.04 -0.03 0.02 -0.04 0.89 0.88 1u7fA1 SER 275 H -0.01 0.07 0.20 -0.55 8.46 8.18 1u7fA1 SER 275 HA -0.01 0.24 0.85 -0.75 4.49 4.81 1u7fA1 SER 275 HB2 -0.01 -0.06 -0.02 -0.04 3.95 3.81 1u7fA1 SER 275 HB3 -0.02 0.11 -0.03 -0.04 3.93 3.95 1u7fA1 ASN 276 H -0.01 0.27 0.02 -0.55 8.53 8.26 1u7fA1 ASN 276 HA -0.03 0.12 0.77 -0.75 4.76 4.86 1u7fA1 ASN 276 HB2 -0.03 0.12 -0.20 -0.04 2.88 2.73 1u7fA1 ASN 276 HB3 -0.02 0.01 0.08 -0.04 2.79 2.82 1u7fA1 ASN 276 HD21 -0.05 0.06 -0.19 -0.04 7.03 6.81 1u7fA1 ASN 276 HD22 -0.06 0.04 -0.08 -0.04 7.74 7.59 1u7fA1 VAL 277 H -0.02 0.20 0.08 -0.55 8.24 7.95 1u7fA1 VAL 277 HA -0.02 0.10 0.40 -0.75 4.13 3.86 1u7fA1 VAL 277 HB -0.01 0.04 0.06 -0.04 2.12 2.16 1u7fA1 VAL 277 HG13 -0.02 0.01 0.04 -0.04 0.97 0.97 1u7fA1 VAL 277 HG23 -0.02 0.01 0.02 -0.04 0.95 0.92 1u7fA1 ASN 278 H -0.03 0.03 -0.30 -0.55 8.53 7.69 1u7fA1 ASN 278 HA -0.01 0.20 0.63 -0.75 4.76 4.82 1u7fA1 ASN 278 HB2 -0.03 0.01 0.01 -0.04 2.88 2.83 1u7fA1 ASN 278 HB3 -0.02 0.01 0.15 -0.04 2.79 2.89 1u7fA1 ASN 278 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 1u7fA1 ASN 278 HD22 -0.02 0.03 -0.00 -0.04 7.74 7.70 1u7fA1 ARG 279 H -0.02 0.43 -0.49 -0.55 8.46 7.83 1u7fA1 ARG 279 HA -0.02 -0.02 0.48 -0.75 4.34 4.02 1u7fA1 ARG 279 HB2 -0.02 -0.06 0.09 -0.04 1.90 1.87 1u7fA1 ARG 279 HB3 -0.01 0.13 0.15 -0.04 1.80 2.02 1u7fA1 ARG 279 HG2 -0.01 0.07 -0.26 -0.04 1.67 1.44 1u7fA1 ARG 279 HG3 -0.01 -0.11 -0.03 -0.04 1.67 1.48 1u7fA1 ARG 279 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 1u7fA1 ARG 279 HD3 -0.01 -0.03 -0.09 -0.04 3.22 3.05 1u7fA1 ASN 280 H -0.01 0.05 0.19 -0.55 8.53 8.22 1u7fA1 ASN 280 HA -0.00 0.29 0.75 -0.75 4.76 5.04 1u7fA1 ASN 280 HB2 -0.00 -0.11 0.22 -0.04 2.88 2.95 1u7fA1 ASN 280 HB3 -0.00 0.16 0.10 -0.04 2.79 3.00 1u7fA1 ASN 280 HD21 0.00 0.05 0.03 -0.04 7.03 7.07 1u7fA1 ASN 280 HD22 0.00 0.09 0.05 -0.04 7.74 7.85 1u7fA1 ALA 281 H 0.00 0.18 0.16 -0.55 8.40 8.20 1u7fA1 ALA 281 HA 0.00 0.15 0.46 -0.75 4.34 4.20 1u7fA1 ALA 281 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 1u7fA1 ALA 282 H 0.01 0.10 -0.05 -0.55 8.40 7.91 1u7fA1 ALA 282 HA 0.01 0.10 0.36 -0.75 4.34 4.06 1u7fA1 ALA 282 HB3 0.01 0.03 0.08 -0.04 1.41 1.48 1u7fA1 VAL 283 H 0.01 0.06 -0.23 -0.55 8.24 7.53 1u7fA1 VAL 283 HA 0.03 0.05 0.39 -0.75 4.13 3.85 1u7fA1 VAL 283 HB 0.00 -0.01 0.08 -0.04 2.12 2.16 1u7fA1 VAL 283 HG13 0.01 0.03 -0.21 -0.04 0.97 0.76 1u7fA1 VAL 283 HG23 0.01 0.04 0.07 -0.04 0.95 1.02 1u7fA1 GLU 284 H 0.01 0.43 -0.18 -0.55 8.60 8.31 1u7fA1 GLU 284 HA -0.01 0.05 0.37 -0.75 4.29 3.96 1u7fA1 GLU 284 HB2 -0.00 0.11 0.06 -0.04 2.09 2.21 1u7fA1 GLU 284 HB3 0.00 0.04 0.05 -0.04 1.99 2.04 1u7fA1 GLU 284 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.22 1u7fA1 GLU 284 HG3 -0.01 -0.02 0.08 -0.04 2.34 2.35 1u7fA1 LEU 285 H 0.02 0.42 -0.39 -0.55 8.37 7.88 1u7fA1 LEU 285 HA 0.05 0.05 0.52 -0.75 4.35 4.21 1u7fA1 LEU 285 HB2 0.03 0.27 0.14 -0.04 1.64 2.04 1u7fA1 LEU 285 HB3 0.04 0.04 0.06 -0.04 1.64 1.74 1u7fA1 LEU 285 HG 0.05 -0.01 -0.01 -0.04 1.64 1.63 1u7fA1 LEU 285 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 1u7fA1 LEU 285 HD23 0.02 -0.03 -0.07 -0.04 0.89 0.77 1u7fA1 THR 286 H 0.05 0.51 -0.00 -0.55 8.28 8.28 1u7fA1 THR 286 HA 0.12 0.06 0.49 -0.75 4.39 4.31 1u7fA1 THR 286 HB 0.06 0.07 0.10 -0.04 4.32 4.51 1u7fA1 THR 286 HG23 0.11 -0.03 -0.01 -0.04 1.22 1.25 1u7fA1 ARG 287 H 0.01 0.47 -0.24 -0.55 8.46 8.15 1u7fA1 ARG 287 HA -0.10 0.03 0.47 -0.75 4.34 3.98 1u7fA1 ARG 287 HB2 -0.05 0.08 0.06 -0.04 1.90 1.96 1u7fA1 ARG 287 HB3 -0.12 -0.00 0.04 -0.04 1.80 1.68 1u7fA1 ARG 287 HG2 -0.02 -0.05 -0.03 -0.04 1.67 1.52 1u7fA1 ARG 287 HG3 0.02 0.13 -0.02 -0.04 1.67 1.76 1u7fA1 ARG 287 HD2 0.04 -0.08 -0.16 -0.04 3.22 2.98 1u7fA1 ARG 287 HD3 -0.02 -0.01 -0.09 -0.04 3.22 3.06 1u7fA1 ARG 288 H -0.01 0.30 -0.57 -0.55 8.46 7.62 1u7fA1 ARG 288 HA -0.17 0.09 0.55 -0.75 4.34 4.06 1u7fA1 ARG 288 HB2 -0.03 0.20 0.13 -0.04 1.90 2.16 1u7fA1 ARG 288 HB3 -0.25 -0.04 0.01 -0.04 1.80 1.47 1u7fA1 ARG 288 HG2 -0.10 -0.06 0.08 -0.04 1.67 1.55 1u7fA1 ARG 288 HG3 -0.08 0.01 0.03 -0.04 1.67 1.60 1u7fA1 ARG 288 HD2 -0.01 0.02 0.07 -0.04 3.22 3.25 1u7fA1 ARG 288 HD3 -0.03 -0.07 0.03 -0.04 3.22 3.10 1u7fA1 HIS 289 H 0.01 0.35 -0.54 -0.55 8.41 7.69 1u7fA1 HIS 289 HA -0.03 0.16 0.84 -0.75 4.63 4.84 1u7fA1 HIS 289 HB2 0.01 0.10 0.05 -0.04 3.26 3.38 1u7fA1 HIS 289 HB3 0.02 -0.05 0.07 -0.04 3.20 3.21 1u7fA1 HIS 289 HD2 0.02 -0.02 -0.01 -0.04 6.97 6.92 1u7fA1 HIS 289 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 1u7fA1 ILE 290 H -0.16 0.26 -0.26 -0.55 8.25 7.55 1u7fA1 ILE 290 HA -0.09 0.07 0.47 -0.75 4.18 3.88 1u7fA1 ILE 290 HB -0.41 0.10 0.13 -0.04 1.89 1.66 1u7fA1 ILE 290 HG12 -0.50 -0.05 -0.02 -0.04 1.49 0.88 1u7fA1 ILE 290 HG13 -0.20 0.18 0.07 -0.04 1.21 1.23 1u7fA1 ILE 290 HG23 -0.75 -0.01 -0.22 -0.04 0.93 -0.09 1u7fA1 ILE 290 HD13 -0.53 0.00 -0.06 -0.04 0.88 0.24 1u7fA1 GLY 291 H -0.34 0.20 -0.18 -0.55 8.43 7.56 1u7fA1 GLY 291 HA2 -0.36 0.09 0.24 -0.51 4.01 3.47 1u7fA1 GLY 291 HA3 -0.07 0.05 0.37 -0.51 4.01 3.86 1u7fA1 ARG 292 H 0.11 0.23 0.13 -0.55 8.46 8.37 1u7fA1 ARG 292 HA 0.37 -0.00 0.39 -0.75 4.34 4.34 1u7fA1 ARG 292 HB2 0.11 0.20 -0.13 -0.04 1.90 2.05 1u7fA1 ARG 292 HB3 0.12 -0.01 0.01 -0.04 1.80 1.88 1u7fA1 ARG 292 HG2 0.31 -0.09 -0.03 -0.04 1.67 1.81 1u7fA1 ARG 292 HG3 0.13 0.08 0.03 -0.04 1.67 1.86 1u7fA1 ARG 292 HD2 0.07 -0.03 -0.01 -0.04 3.22 3.21 1u7fA1 ARG 292 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1u7fA1 GLY 293 H 0.01 0.33 -0.35 -0.55 8.43 7.88 1u7fA1 GLY 293 HA2 0.14 0.08 0.31 -0.51 4.01 4.03 1u7fA1 GLY 293 HA3 0.07 0.27 0.52 -0.51 4.01 4.36 1u7fA1 VAL 294 H 0.24 0.48 0.38 -0.55 8.24 8.79 1u7fA1 VAL 294 HA 0.13 0.28 1.11 -0.75 4.13 4.89 1u7fA1 VAL 294 HB 0.06 0.00 0.00 -0.04 2.12 2.15 1u7fA1 VAL 294 HG13 0.17 -0.01 0.05 -0.04 0.97 1.13 1u7fA1 VAL 294 HG23 0.09 0.00 -0.19 -0.04 0.95 0.82 1u7fA1 ARG 295 H 0.11 0.53 0.38 -0.55 8.46 8.94 1u7fA1 ARG 295 HA 0.02 0.26 1.14 -0.75 4.34 5.00 1u7fA1 ARG 295 HB2 0.05 -0.00 -0.01 -0.04 1.90 1.90 1u7fA1 ARG 295 HB3 0.09 -0.12 0.14 -0.04 1.80 1.87 1u7fA1 ARG 295 HG2 -0.58 0.03 -0.14 -0.04 1.67 0.94 1u7fA1 ARG 295 HG3 -0.14 0.09 -0.01 -0.04 1.67 1.57 1u7fA1 ARG 295 HD2 0.11 -0.04 -0.08 -0.04 3.22 3.17 1u7fA1 ARG 295 HD3 -0.40 -0.03 -0.10 -0.04 3.22 2.65 1u7fA1 LEU 296 H 0.05 0.53 0.29 -0.55 8.37 8.69 1u7fA1 LEU 296 HA 0.25 0.34 1.12 -0.75 4.35 5.31 1u7fA1 LEU 296 HB2 0.25 -0.03 0.04 -0.04 1.64 1.86 1u7fA1 LEU 296 HB3 0.47 0.02 -0.02 -0.04 1.64 2.07 1u7fA1 LEU 296 HG 0.13 -0.07 -0.31 -0.04 1.64 1.36 1u7fA1 LEU 296 HD13 0.07 -0.01 -0.16 -0.04 0.93 0.79 1u7fA1 LEU 296 HD23 0.18 0.02 -0.10 -0.04 0.89 0.95 1u7fA1 TYR 297 H 0.43 0.53 0.41 -0.55 8.29 9.11 1u7fA1 TYR 297 HA 0.18 0.29 1.15 -0.75 4.56 5.43 1u7fA1 TYR 297 HB2 0.26 -0.14 0.11 -0.04 3.06 3.25 1u7fA1 TYR 297 HB3 0.10 -0.01 -0.11 -0.04 2.98 2.92 1u7fA1 TYR 297 HD2 0.10 0.02 -0.14 -0.04 7.15 7.08 1u7fA1 TYR 297 HE2 0.05 -0.00 -0.10 -0.04 6.85 6.75 1u7fA1 TYR 298 H 0.12 0.44 0.13 -0.55 8.29 8.42 1u7fA1 TYR 298 HA -0.26 0.34 1.02 -0.75 4.56 4.91 1u7fA1 TYR 298 HB2 -1.93 0.02 -0.02 -0.04 3.06 1.09 1u7fA1 TYR 298 HB3 -0.69 -0.02 0.28 -0.04 2.98 2.50 1u7fA1 TYR 298 HD2 -0.46 0.12 -0.05 -0.04 7.15 6.72 1u7fA1 TYR 298 HE2 0.02 -0.04 -0.18 -0.04 6.85 6.61 1u7fA1 ILE 299 H 0.18 0.33 -0.03 -0.55 8.25 8.18 1u7fA1 ILE 299 HA -0.07 0.16 0.89 -0.75 4.18 4.41 1u7fA1 ILE 299 HB 0.10 -0.03 0.10 -0.04 1.89 2.01 1u7fA1 ILE 299 HG12 0.03 -0.08 -0.20 -0.04 1.49 1.20 1u7fA1 ILE 299 HG13 -0.29 0.02 -0.07 -0.04 1.21 0.83 1u7fA1 ILE 299 HG23 -0.07 -0.00 -0.11 -0.04 0.93 0.71 1u7fA1 ILE 299 HD13 0.00 0.04 -0.10 -0.04 0.88 0.79 1u7fA1 GLY 300 H -0.17 0.26 0.10 -0.55 8.43 8.07 1u7fA1 GLY 300 HA2 -0.12 0.07 0.38 -0.51 4.01 3.83 1u7fA1 GLY 300 HA3 -0.07 0.03 0.57 -0.51 4.01 4.04 1u7fA1 GLY 301 H -0.05 0.22 0.24 -0.55 8.43 8.30 1u7fA1 GLY 301 HA2 -0.12 0.25 0.76 -0.51 4.01 4.39 1u7fA1 GLY 301 HA3 0.02 -0.06 0.37 -0.51 4.01 3.83 1u7fA1 GLU 302 H -0.04 0.39 -0.08 -0.55 8.60 8.33 1u7fA1 GLU 302 HA 0.11 0.17 1.00 -0.75 4.29 4.82 1u7fA1 GLU 302 HB2 0.23 0.07 0.10 -0.04 2.09 2.44 1u7fA1 GLU 302 HB3 -0.24 0.08 0.19 -0.04 1.99 1.98 1u7fA1 GLU 302 HG2 -0.03 -0.02 0.04 -0.04 2.34 2.29 1u7fA1 GLU 302 HG3 0.03 -0.23 -0.19 -0.04 2.34 1.91 1u7fA1 VAL 303 H -0.02 0.46 0.32 -0.55 8.24 8.45 1u7fA1 VAL 303 HA 0.26 0.60 1.24 -0.75 4.13 5.47 1u7fA1 VAL 303 HB 0.21 -0.15 0.09 -0.04 2.12 2.23 1u7fA1 VAL 303 HG13 0.28 0.03 -0.10 -0.04 0.97 1.13 1u7fA1 VAL 303 HG23 0.18 0.00 -0.24 -0.04 0.95 0.85 1u7fA1 PHE 304 H 0.53 0.44 0.40 -0.55 8.34 9.16 1u7fA1 PHE 304 HA 0.16 0.22 1.28 -0.75 4.62 5.52 1u7fA1 PHE 304 HB2 0.18 -0.03 0.02 -0.04 3.15 3.29 1u7fA1 PHE 304 HB3 0.12 0.02 -0.03 -0.04 3.06 3.13 1u7fA1 PHE 304 HD2 0.07 0.01 -0.23 -0.04 7.28 7.08 1u7fA1 PHE 304 HE2 0.01 0.03 -0.09 -0.04 7.38 7.28 1u7fA1 PHE 304 HZ -0.00 0.02 -0.04 -0.04 7.32 7.25 1u7fA1 ALA 305 H 0.27 0.52 0.38 -0.55 8.40 9.02 1u7fA1 ALA 305 HA 0.24 0.40 1.11 -0.75 4.34 5.34 1u7fA1 ALA 305 HB3 0.14 -0.01 0.00 -0.04 1.41 1.51 1u7fA1 GLU 306 H 0.21 0.60 0.38 -0.55 8.60 9.24 1u7fA1 GLU 306 HA 0.14 0.25 1.06 -0.75 4.29 4.99 1u7fA1 GLU 306 HB2 0.30 -0.06 -0.02 -0.04 2.09 2.26 1u7fA1 GLU 306 HB3 0.20 -0.09 0.08 -0.04 1.99 2.14 1u7fA1 GLU 306 HG2 0.12 0.06 -0.24 -0.04 2.34 2.24 1u7fA1 GLU 306 HG3 0.12 0.07 -0.13 -0.04 2.34 2.36 1u7fA1 CYS 307 H 0.08 0.78 0.21 -0.55 8.50 9.02 1u7fA1 CYS 307 HA 0.08 0.12 0.96 -0.75 4.58 4.99 1u7fA1 CYS 307 HB2 0.02 -0.01 -0.04 -0.04 2.97 2.90 1u7fA1 CYS 307 HB3 0.04 0.00 0.22 -0.04 2.97 3.19 1u7fA1 LEU 308 H 0.10 0.47 0.25 -0.55 8.37 8.64 1u7fA1 LEU 308 HA 0.08 0.06 0.56 -0.75 4.35 4.29 1u7fA1 LEU 308 HB2 0.09 0.18 -0.36 -0.04 1.64 1.51 1u7fA1 LEU 308 HB3 0.09 -0.14 -0.10 -0.04 1.64 1.45 1u7fA1 LEU 308 HG 0.08 -0.04 -0.07 -0.04 1.64 1.57 1u7fA1 LEU 308 HD13 0.10 0.02 -0.28 -0.04 0.93 0.73 1u7fA1 LEU 308 HD23 0.07 -0.00 -0.18 -0.04 0.89 0.74 1u7fA1 SER 309 H 0.10 0.33 0.06 -0.55 8.46 8.41 1u7fA1 SER 309 HA 0.07 -0.14 0.61 -0.75 4.49 4.28 1u7fA1 SER 309 HB2 0.12 -0.04 0.30 -0.04 3.95 4.29 1u7fA1 SER 309 HB3 0.14 0.13 0.17 -0.04 3.93 4.32 1u7fA1 ASP 310 H 0.07 0.11 0.16 -0.55 8.40 8.18 1u7fA1 ASP 310 HA 0.06 0.12 0.51 -0.75 4.63 4.57 1u7fA1 ASP 310 HB2 0.08 -0.01 0.14 -0.04 2.71 2.88 1u7fA1 ASP 310 HB3 0.07 -0.01 0.24 -0.04 2.70 2.96 1u7fA1 SER 311 H 0.09 0.20 -0.86 -0.55 8.46 7.34 1u7fA1 SER 311 HA 0.08 0.07 0.72 -0.75 4.49 4.61 1u7fA1 SER 311 HB2 0.14 0.06 0.04 -0.04 3.95 4.14 1u7fA1 SER 311 HB3 0.12 -0.01 0.13 -0.04 3.93 4.13 1u7fA1 ALA 312 H 0.06 0.07 0.12 -0.55 8.40 8.10 1u7fA1 ALA 312 HA -0.07 0.21 0.41 -0.75 4.34 4.14 1u7fA1 ALA 312 HB3 -0.22 -0.02 -0.03 -0.04 1.41 1.10 1u7fA1 ILE 313 H -0.33 0.50 0.30 -0.55 8.25 8.18 1u7fA1 ILE 313 HA 0.00 0.22 0.86 -0.75 4.18 4.51 1u7fA1 ILE 313 HB -0.13 -0.01 0.00 -0.04 1.89 1.71 1u7fA1 ILE 313 HG12 -0.07 0.16 0.06 -0.04 1.49 1.60 1u7fA1 ILE 313 HG13 -0.10 -0.07 -0.18 -0.04 1.21 0.82 1u7fA1 ILE 313 HG23 0.04 0.00 -0.15 -0.04 0.93 0.78 1u7fA1 ILE 313 HD13 0.01 -0.01 -0.21 -0.04 0.88 0.62 1u7fA1 PHE 314 H 0.26 0.51 0.27 -0.55 8.34 8.83 1u7fA1 PHE 314 HA -0.05 0.33 1.06 -0.75 4.62 5.21 1u7fA1 PHE 314 HB2 0.14 -0.03 0.06 -0.04 3.15 3.28 1u7fA1 PHE 314 HB3 -0.33 0.06 -0.09 -0.04 3.06 2.66 1u7fA1 PHE 314 HD2 -0.04 0.12 -0.33 -0.04 7.28 6.99 1u7fA1 PHE 314 HE2 0.06 0.06 -0.46 -0.04 7.38 7.01 1u7fA1 PHE 314 HZ -0.00 0.03 -0.18 -0.04 7.32 7.13 1u7fA1 VAL 315 H -0.01 0.76 0.35 -0.55 8.24 8.80 1u7fA1 VAL 315 HA 0.20 0.35 1.16 -0.75 4.13 5.08 1u7fA1 VAL 315 HB 0.07 -0.00 0.04 -0.04 2.12 2.19 1u7fA1 VAL 315 HG13 0.12 -0.02 -0.16 -0.04 0.97 0.87 1u7fA1 VAL 315 HG23 0.06 -0.01 -0.26 -0.04 0.95 0.70 1u7fA1 GLN 316 H 0.21 0.45 0.22 -0.55 8.47 8.81 1u7fA1 GLN 316 HA 0.06 0.36 0.98 -0.75 4.36 5.00 1u7fA1 GLN 316 HB2 0.07 -0.02 -0.10 -0.04 2.15 2.06 1u7fA1 GLN 316 HB3 0.35 -0.08 0.26 -0.04 2.02 2.51 1u7fA1 GLN 316 HG2 0.15 -0.00 -0.09 -0.04 2.40 2.42 1u7fA1 GLN 316 HG3 0.08 0.20 -0.16 -0.04 2.39 2.48 1u7fA1 GLN 316 HE21 0.23 -0.08 -0.03 -0.04 6.97 7.05 1u7fA1 GLN 316 HE22 0.07 0.15 -0.25 -0.04 7.69 7.63 1u7fA1 SER 317 H 0.13 0.22 0.05 -0.55 8.46 8.31 1u7fA1 SER 317 HA 0.12 0.33 1.11 -0.75 4.49 5.30 1u7fA1 SER 317 HB2 0.12 -0.05 0.04 -0.04 3.95 4.02 1u7fA1 SER 317 HB3 0.11 -0.09 0.27 -0.04 3.93 4.19 1u7fA1 PRO 318 HA 0.09 0.11 0.57 -0.51 4.44 4.70 1u7fA1 PRO 318 HB2 0.10 -0.03 0.19 -0.04 2.28 2.50 1u7fA1 PRO 318 HB3 0.08 -0.01 0.11 -0.04 2.02 2.16 1u7fA1 PRO 318 HG2 0.09 0.26 0.14 -0.04 2.03 2.48 1u7fA1 PRO 318 HG3 0.10 0.07 0.12 -0.04 2.03 2.28 1u7fA1 PRO 318 HD2 0.10 0.26 0.42 -0.04 3.68 4.42 1u7fA1 PRO 318 HD3 0.12 0.27 0.22 -0.04 3.65 4.22 1u7fA1 ASN 319 H 0.14 0.27 -0.02 -0.55 8.53 8.37 1u7fA1 ASN 319 HA 0.02 0.04 0.40 -0.75 4.76 4.47 1u7fA1 ASN 319 HB2 0.27 0.12 0.19 -0.04 2.88 3.41 1u7fA1 ASN 319 HB3 0.25 0.09 0.18 -0.04 2.79 3.28 1u7fA1 ASN 319 HD21 -0.35 -0.00 0.11 -0.04 7.03 6.75 1u7fA1 ASN 319 HD22 0.03 0.05 0.07 -0.04 7.74 7.84 1u7fA1 CYS 320 H 0.04 0.11 -0.29 -0.55 8.50 7.81 1u7fA1 CYS 320 HA -0.24 0.03 0.44 -0.75 4.58 4.06 1u7fA1 CYS 320 HB2 0.04 0.20 0.19 -0.04 2.97 3.36 1u7fA1 CYS 320 HB3 0.08 0.03 0.24 -0.04 2.97 3.28 1u7fA1 ASN 321 H 0.05 0.87 0.14 -0.55 8.53 9.04 1u7fA1 ASN 321 HA 0.16 -0.02 0.33 -0.75 4.76 4.48 1u7fA1 ASN 321 HB2 0.12 0.05 0.18 -0.04 2.88 3.19 1u7fA1 ASN 321 HB3 0.26 0.07 -0.12 -0.04 2.79 2.95 1u7fA1 ASN 321 HD21 0.25 0.01 -0.02 -0.04 7.03 7.22 1u7fA1 ASN 321 HD22 0.33 -0.14 -0.05 -0.04 7.74 7.83 1u7fA1 GLN 322 H -0.07 0.76 -0.05 -0.55 8.47 8.57 1u7fA1 GLN 322 HA -0.08 0.02 0.53 -0.75 4.36 4.08 1u7fA1 GLN 322 HB2 -0.03 -0.01 0.11 -0.04 2.15 2.18 1u7fA1 GLN 322 HB3 -0.08 0.10 0.11 -0.04 2.02 2.11 1u7fA1 GLN 322 HG2 -0.10 0.01 -0.31 -0.04 2.40 1.97 1u7fA1 GLN 322 HG3 -0.06 -0.04 0.04 -0.04 2.39 2.29 1u7fA1 GLN 322 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.86 1u7fA1 GLN 322 HE22 -0.06 -0.00 -0.07 -0.04 7.69 7.51 1u7fA1 ARG 323 H -0.35 0.37 -0.29 -0.55 8.46 7.63 1u7fA1 ARG 323 HA -0.25 -0.01 0.38 -0.75 4.34 3.71 1u7fA1 ARG 323 HB2 -0.40 0.11 0.20 -0.04 1.90 1.76 1u7fA1 ARG 323 HB3 -1.09 0.21 0.10 -0.04 1.80 0.97 1u7fA1 ARG 323 HG2 -0.24 -0.00 0.07 -0.04 1.67 1.46 1u7fA1 ARG 323 HG3 -0.21 -0.08 0.08 -0.04 1.67 1.41 1u7fA1 ARG 323 HD2 -0.55 0.03 -0.01 -0.04 3.22 2.65 1u7fA1 ARG 323 HD3 -0.10 -0.08 0.00 -0.04 3.22 3.00 1u7fA1 TYR 324 H -0.67 0.26 -0.54 -0.55 8.29 6.78 1u7fA1 TYR 324 HA -0.45 0.13 0.79 -0.75 4.56 4.28 1u7fA1 TYR 324 HB2 -2.73 0.03 -0.04 -0.04 3.06 0.28 1u7fA1 TYR 324 HB3 -1.20 -0.05 0.08 -0.04 2.98 1.78 1u7fA1 TYR 324 HD2 -0.82 0.10 -0.16 -0.04 7.15 6.23 1u7fA1 TYR 324 HE2 -0.05 -0.04 -0.05 -0.04 6.85 6.68 1u7fA1 GLY 325 H -0.32 0.20 -0.27 -0.55 8.43 7.50 1u7fA1 GLY 325 HA2 -0.08 0.01 0.35 -0.51 4.01 3.78 1u7fA1 GLY 325 HA3 -0.08 -0.01 0.37 -0.51 4.01 3.78 1u7fA1 TRP 326 H 0.05 0.56 0.04 -0.55 7.97 8.07 1u7fA1 TRP 326 HA 0.06 0.12 0.82 -0.75 4.62 4.87 1u7fA1 TRP 326 HB2 0.06 -0.03 -0.03 -0.04 3.23 3.19 1u7fA1 TRP 326 HB3 0.05 -0.05 -0.00 -0.04 3.23 3.19 1u7fA1 TRP 326 HD1 0.06 0.11 -0.21 -0.04 7.22 7.13 1u7fA1 TRP 326 HE1 0.04 -0.01 -0.05 -0.04 10.20 10.14 1u7fA1 TRP 326 HE3 0.10 -0.05 -0.09 -0.04 7.59 7.51 1u7fA1 TRP 326 HZ2 -0.05 -0.01 -0.02 -0.04 7.44 7.32 1u7fA1 TRP 326 HZ3 0.23 -0.04 -0.12 -0.04 7.13 7.16 1u7fA1 TRP 326 HH2 0.07 -0.02 -0.04 -0.04 7.19 7.16 1u7fA1 HIS 327 H 0.30 0.12 0.06 -0.55 8.41 8.35 1u7fA1 HIS 327 HA 0.08 0.09 0.38 -0.75 4.63 4.44 1u7fA1 HIS 327 HB2 0.06 0.05 0.13 -0.04 3.26 3.46 1u7fA1 HIS 327 HB3 0.06 -0.02 0.05 -0.04 3.20 3.25 1u7fA1 HIS 327 HD2 0.03 0.02 0.01 -0.04 6.97 6.99 1u7fA1 HIS 327 HE1 0.04 0.03 -0.04 -0.04 7.75 7.74 1u7fA1 PRO 328 HA 0.13 0.06 0.40 -0.51 4.44 4.52 1u7fA1 PRO 328 HB2 0.07 0.00 0.01 -0.04 2.28 2.31 1u7fA1 PRO 328 HB3 0.07 0.01 0.12 -0.04 2.02 2.18 1u7fA1 PRO 328 HG2 -0.04 0.03 0.07 -0.04 2.03 2.06 1u7fA1 PRO 328 HG3 0.01 0.07 0.12 -0.04 2.03 2.19 1u7fA1 PRO 328 HD2 -0.35 0.05 0.15 -0.04 3.68 3.49 1u7fA1 PRO 328 HD3 -0.06 0.13 0.19 -0.04 3.65 3.87 1u7fA1 ALA 329 H 0.69 -0.03 -0.86 -0.55 8.40 7.66 1u7fA1 ALA 329 HA 0.14 0.17 0.65 -0.75 4.34 4.55 1u7fA1 ALA 329 HB3 0.09 -0.02 0.05 -0.04 1.41 1.49 1u7fA1 THR 330 H 0.16 0.26 -0.49 -0.55 8.28 7.67 1u7fA1 THR 330 HA -0.08 0.00 0.57 -0.75 4.39 4.13 1u7fA1 THR 330 HB 0.27 -0.04 -0.06 -0.04 4.32 4.45 1u7fA1 THR 330 HG23 -0.27 -0.01 -0.23 -0.04 1.22 0.67 1u7fA1 VAL 331 H -0.24 0.16 0.16 -0.55 8.24 7.78 1u7fA1 VAL 331 HA -0.28 0.30 0.91 -0.75 4.13 4.31 1u7fA1 VAL 331 HB -0.49 0.06 0.15 -0.04 2.12 1.80 1u7fA1 VAL 331 HG13 -0.81 -0.05 -0.26 -0.04 0.97 -0.18 1u7fA1 VAL 331 HG23 -1.28 0.01 -0.22 -0.04 0.95 -0.58 1u7fA1 CYS 332 H -0.05 0.76 0.35 -0.55 8.50 9.01 1u7fA1 CYS 332 HA -0.13 0.11 0.78 -0.75 4.58 4.59 1u7fA1 CYS 332 HB2 0.07 -0.07 0.06 -0.04 2.97 2.99 1u7fA1 CYS 332 HB3 0.05 0.06 -0.05 -0.04 2.97 2.99 1u7fA1 LYS 333 H -0.07 0.16 0.17 -0.55 8.42 8.14 1u7fA1 LYS 333 HA -0.41 0.18 0.82 -0.75 4.32 4.16 1u7fA1 LYS 333 HB2 0.13 0.02 -0.00 -0.04 1.87 1.98 1u7fA1 LYS 333 HB3 -0.04 -0.02 0.13 -0.04 1.79 1.82 1u7fA1 LYS 333 HG2 -0.22 -0.00 -0.38 -0.04 1.46 0.82 1u7fA1 LYS 333 HG3 -0.81 0.00 -0.13 -0.04 1.46 0.48 1u7fA1 LYS 333 HD2 0.35 0.00 -0.07 -0.04 1.69 1.93 1u7fA1 LYS 333 HD3 0.06 -0.00 -0.05 -0.04 1.68 1.64 1u7fA1 LYS 333 HE2 -0.02 -0.01 -0.09 -0.04 2.99 2.83 1u7fA1 LYS 333 HE3 0.01 -0.03 -0.09 -0.04 2.99 2.84 1u7fA1 ILE 334 H -0.34 0.76 0.30 -0.55 8.25 8.43 1u7fA1 ILE 334 HA -0.05 0.16 0.81 -0.75 4.18 4.35 1u7fA1 ILE 334 HB -0.08 -0.06 0.13 -0.04 1.89 1.85 1u7fA1 ILE 334 HG12 0.03 0.01 -0.24 -0.04 1.49 1.25 1u7fA1 ILE 334 HG13 -0.05 -0.00 -0.31 -0.04 1.21 0.81 1u7fA1 ILE 334 HG23 0.03 0.05 -0.25 -0.04 0.93 0.72 1u7fA1 ILE 334 HD13 0.04 -0.00 -0.17 -0.04 0.88 0.70 1u7fA1 PRO 335 HA -0.06 0.03 0.44 -0.51 4.44 4.34 1u7fA1 PRO 335 HB2 -0.00 0.06 -0.01 -0.04 2.28 2.29 1u7fA1 PRO 335 HB3 -0.01 0.02 0.10 -0.04 2.02 2.10 1u7fA1 PRO 335 HG2 -0.01 0.03 0.04 -0.04 2.03 2.05 1u7fA1 PRO 335 HG3 -0.04 0.01 -0.03 -0.04 2.03 1.93 1u7fA1 PRO 335 HD2 -0.01 0.05 0.15 -0.04 3.68 3.83 1u7fA1 PRO 335 HD3 -0.05 0.34 0.11 -0.04 3.65 4.02 1u7fA1 PRO 336 HA 0.04 0.20 0.47 -0.51 4.44 4.64 1u7fA1 PRO 336 HB2 0.03 -0.07 0.05 -0.04 2.28 2.25 1u7fA1 PRO 336 HB3 0.04 0.18 0.05 -0.04 2.02 2.25 1u7fA1 PRO 336 HG2 0.04 0.05 -0.13 -0.04 2.03 1.94 1u7fA1 PRO 336 HG3 0.04 0.09 -0.40 -0.04 2.03 1.72 1u7fA1 PRO 336 HD2 0.02 0.08 0.14 -0.04 3.68 3.87 1u7fA1 PRO 336 HD3 0.00 0.01 0.12 -0.04 3.65 3.74 1u7fA1 GLY 337 H 0.05 0.74 0.32 -0.55 8.43 8.99 1u7fA1 GLY 337 HA2 0.05 -0.03 0.40 -0.51 4.01 3.91 1u7fA1 GLY 337 HA3 0.04 0.08 0.68 -0.51 4.01 4.29 1u7fA1 CYS 338 H 0.03 0.35 -0.60 -0.55 8.50 7.74 1u7fA1 CYS 338 HA 0.04 0.06 0.51 -0.75 4.58 4.44 1u7fA1 CYS 338 HB2 0.02 0.10 -0.01 -0.04 2.97 3.04 1u7fA1 CYS 338 HB3 0.04 -0.04 0.17 -0.04 2.97 3.09 1u7fA1 ASN 339 H 0.07 0.28 0.27 -0.55 8.53 8.60 1u7fA1 ASN 339 HA 0.12 0.30 0.81 -0.75 4.76 5.24 1u7fA1 ASN 339 HB2 0.19 -0.08 -0.08 -0.04 2.88 2.87 1u7fA1 ASN 339 HB3 0.12 0.05 -0.16 -0.04 2.79 2.76 1u7fA1 ASN 339 HD21 0.03 -0.01 -0.07 -0.04 7.03 6.93 1u7fA1 ASN 339 HD22 0.05 0.10 -0.15 -0.04 7.74 7.71 1u7fA1 LEU 340 H 0.21 0.29 0.28 -0.55 8.37 8.60 1u7fA1 LEU 340 HA 0.17 0.10 0.70 -0.75 4.35 4.57 1u7fA1 LEU 340 HB2 0.12 0.16 -0.22 -0.04 1.64 1.66 1u7fA1 LEU 340 HB3 0.12 -0.02 -0.11 -0.04 1.64 1.59 1u7fA1 LEU 340 HG 0.14 0.06 -0.48 -0.04 1.64 1.32 1u7fA1 LEU 340 HD13 0.24 -0.01 0.02 -0.04 0.93 1.15 1u7fA1 LEU 340 HD23 0.16 -0.01 -0.16 -0.04 0.89 0.84 1u7fA1 LYS 341 H 0.11 0.21 0.13 -0.55 8.42 8.32 1u7fA1 LYS 341 HA -0.60 0.11 0.74 -0.75 4.32 3.81 1u7fA1 LYS 341 HB2 -0.15 -0.01 0.11 -0.04 1.87 1.78 1u7fA1 LYS 341 HB3 -0.05 0.03 0.20 -0.04 1.79 1.93 1u7fA1 LYS 341 HG2 -0.26 -0.02 -0.20 -0.04 1.46 0.94 1u7fA1 LYS 341 HG3 -0.85 0.00 0.06 -0.04 1.46 0.62 1u7fA1 LYS 341 HD2 -0.09 0.02 -0.02 -0.04 1.69 1.57 1u7fA1 LYS 341 HD3 -0.16 -0.04 -0.02 -0.04 1.68 1.42 1u7fA1 LYS 341 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1u7fA1 LYS 341 HE3 0.08 0.01 0.01 -0.04 2.99 3.05 1u7fA1 ILE 342 H -0.05 0.42 0.42 -0.55 8.25 8.49 1u7fA1 ILE 342 HA 0.07 0.15 0.67 -0.75 4.18 4.31 1u7fA1 ILE 342 HB 0.12 -0.06 0.02 -0.04 1.89 1.94 1u7fA1 ILE 342 HG12 0.13 0.07 -0.18 -0.04 1.49 1.47 1u7fA1 ILE 342 HG13 0.16 -0.01 -0.27 -0.04 1.21 1.06 1u7fA1 ILE 342 HG23 0.12 0.03 -0.10 -0.04 0.93 0.93 1u7fA1 ILE 342 HD13 0.15 -0.01 -0.18 -0.04 0.88 0.81 1u7fA1 PHE 343 H 0.01 0.35 0.17 -0.55 8.34 8.31 1u7fA1 PHE 343 HA -0.03 0.14 0.68 -0.75 4.62 4.65 1u7fA1 PHE 343 HB2 0.02 0.09 -0.25 -0.04 3.15 2.96 1u7fA1 PHE 343 HB3 0.03 -0.07 -0.04 -0.04 3.06 2.94 1u7fA1 PHE 343 HD2 0.03 -0.01 -0.11 -0.04 7.28 7.16 1u7fA1 PHE 343 HE2 -0.05 0.03 -0.07 -0.04 7.38 7.25 1u7fA1 PHE 343 HZ -0.34 -0.02 -0.01 -0.04 7.32 6.92 1u7fA1 ASN 344 H -1.07 0.28 0.11 -0.55 8.53 7.31 1u7fA1 ASN 344 HA -0.16 0.18 0.94 -0.75 4.76 4.97 1u7fA1 ASN 344 HB2 -0.19 0.11 -0.09 -0.04 2.88 2.67 1u7fA1 ASN 344 HB3 -0.27 0.03 0.09 -0.04 2.79 2.60 1u7fA1 ASN 344 HD21 -0.05 -0.00 0.01 -0.04 7.03 6.95 1u7fA1 ASN 344 HD22 -0.08 0.08 0.03 -0.04 7.74 7.73 1u7fA1 ASN 345 H 0.01 0.78 0.33 -0.55 8.53 9.11 1u7fA1 ASN 345 HA 0.17 0.08 0.52 -0.75 4.76 4.77 1u7fA1 ASN 345 HB2 0.16 0.03 0.31 -0.04 2.88 3.34 1u7fA1 ASN 345 HB3 0.28 0.01 0.03 -0.04 2.79 3.07 1u7fA1 ASN 345 HD21 0.58 0.02 -0.04 -0.04 7.03 7.55 1u7fA1 ASN 345 HD22 0.24 -0.06 0.15 -0.04 7.74 8.03 1u7fA1 GLN 346 H 0.01 0.15 0.06 -0.55 8.47 8.16 1u7fA1 GLN 346 HA 0.02 0.09 0.38 -0.75 4.36 4.10 1u7fA1 GLN 346 HB2 -0.02 -0.04 0.11 -0.04 2.15 2.16 1u7fA1 GLN 346 HB3 -0.03 0.07 -0.07 -0.04 2.02 1.95 1u7fA1 GLN 346 HG2 0.01 -0.02 0.06 -0.04 2.40 2.41 1u7fA1 GLN 346 HG3 -0.01 0.04 0.02 -0.04 2.39 2.40 1u7fA1 GLN 346 HE21 -0.03 0.03 -0.00 -0.04 6.97 6.92 1u7fA1 GLN 346 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 1u7fA1 GLU 347 H -0.08 0.05 -0.35 -0.55 8.60 7.67 1u7fA1 GLU 347 HA -0.06 0.07 0.36 -0.75 4.29 3.90 1u7fA1 GLU 347 HB2 -0.18 0.09 0.09 -0.04 2.09 2.05 1u7fA1 GLU 347 HB3 -0.11 0.07 -0.02 -0.04 1.99 1.89 1u7fA1 GLU 347 HG2 -0.09 0.05 0.03 -0.04 2.34 2.28 1u7fA1 GLU 347 HG3 -0.10 -0.11 0.01 -0.04 2.34 2.10 1u7fA1 PHE 348 H -0.02 0.38 -0.09 -0.55 8.34 8.05 1u7fA1 PHE 348 HA -0.02 0.03 0.45 -0.75 4.62 4.33 1u7fA1 PHE 348 HB2 -0.10 -0.00 0.16 -0.04 3.15 3.17 1u7fA1 PHE 348 HB3 0.10 0.10 0.25 -0.04 3.06 3.47 1u7fA1 PHE 348 HD2 0.24 -0.03 -0.01 -0.04 7.28 7.45 1u7fA1 PHE 348 HE2 0.15 0.08 0.03 -0.04 7.38 7.59 1u7fA1 PHE 348 HZ 0.07 0.08 -0.03 -0.04 7.32 7.40 1u7fA1 ALA 349 H 0.13 0.69 0.01 -0.55 8.40 8.68 1u7fA1 ALA 349 HA -0.16 0.01 0.34 -0.75 4.34 3.79 1u7fA1 ALA 349 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1u7fA1 ALA 350 H -0.07 0.55 -0.27 -0.55 8.40 8.06 1u7fA1 ALA 350 HA -0.07 0.00 0.50 -0.75 4.34 4.02 1u7fA1 ALA 350 HB3 -0.06 0.03 0.11 -0.04 1.41 1.45 1u7fA1 LEU 351 H -0.13 0.54 -0.02 -0.55 8.37 8.21 1u7fA1 LEU 351 HA -0.08 -0.01 0.43 -0.75 4.35 3.94 1u7fA1 LEU 351 HB2 -0.05 -0.02 0.12 -0.04 1.64 1.65 1u7fA1 LEU 351 HB3 -0.15 0.15 0.22 -0.04 1.64 1.82 1u7fA1 LEU 351 HG -0.06 0.02 -0.21 -0.04 1.64 1.35 1u7fA1 LEU 351 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.88 1u7fA1 LEU 351 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.89 1u7fA1 LEU 352 H -0.33 0.47 -0.30 -0.55 8.37 7.67 1u7fA1 LEU 352 HA -0.19 0.04 0.42 -0.75 4.35 3.87 1u7fA1 LEU 352 HB2 -0.62 -0.02 0.02 -0.04 1.64 0.97 1u7fA1 LEU 352 HB3 -0.26 0.19 0.12 -0.04 1.64 1.65 1u7fA1 LEU 352 HG -0.06 -0.01 -0.20 -0.04 1.64 1.33 1u7fA1 LEU 352 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 1u7fA1 LEU 352 HD23 0.05 0.01 -0.15 -0.04 0.89 0.76 1u7fA1 ALA 353 H -0.12 0.34 -0.27 -0.55 8.40 7.81 1u7fA1 ALA 353 HA -0.05 0.05 0.53 -0.75 4.34 4.12 1u7fA1 ALA 353 HB3 -0.06 0.03 0.15 -0.04 1.41 1.50 1u7fA1 GLN 354 H -0.06 0.53 0.01 -0.55 8.47 8.41 1u7fA1 GLN 354 HA -0.02 0.06 0.51 -0.75 4.36 4.15 1u7fA1 GLN 354 HB2 -0.02 -0.03 0.16 -0.04 2.15 2.21 1u7fA1 GLN 354 HB3 -0.03 -0.03 0.10 -0.04 2.02 2.01 1u7fA1 GLN 354 HG2 -0.05 0.22 0.14 -0.04 2.40 2.68 1u7fA1 GLN 354 HG3 -0.04 0.03 -0.10 -0.04 2.39 2.24 1u7fA1 GLN 354 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.85 1u7fA1 GLN 354 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.61 1u7fA1 SER 355 H -0.04 0.22 -0.94 -0.55 8.46 7.15 1u7fA1 SER 355 HA -0.01 0.12 0.71 -0.75 4.49 4.54 1u7fA1 SER 355 HB2 -0.04 0.15 0.04 -0.04 3.95 4.05 1u7fA1 SER 355 HB3 -0.02 -0.08 -0.14 -0.04 3.93 3.65 1u7fA1 VAL 356 H -0.02 0.38 -0.05 -0.55 8.24 8.00 1u7fA1 VAL 356 HA 0.02 0.05 0.36 -0.75 4.13 3.81 1u7fA1 VAL 356 HB 0.02 -0.03 0.08 -0.04 2.12 2.14 1u7fA1 VAL 356 HG13 -0.00 0.04 0.16 -0.04 0.97 1.13 1u7fA1 VAL 356 HG23 -0.00 0.10 0.03 -0.04 0.95 1.03 1u7fA1 ASN 357 H -0.00 0.14 -0.62 -0.55 8.53 7.50 1u7fA1 ASN 357 HA 0.01 0.06 0.35 -0.75 4.76 4.43 1u7fA1 ASN 357 HB2 -0.00 0.16 -0.08 -0.04 2.88 2.92 1u7fA1 ASN 357 HB3 0.00 -0.03 0.07 -0.04 2.79 2.79 1u7fA1 ASN 357 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.95 1u7fA1 ASN 357 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 1u7fA1 GLN 358 H 0.01 0.73 -0.42 -0.55 8.47 8.24 1u7fA1 GLN 358 HA 0.02 0.17 0.96 -0.75 4.36 4.75 1u7fA1 GLN 358 HB2 0.01 0.12 0.10 -0.04 2.15 2.34 1u7fA1 GLN 358 HB3 0.02 -0.11 0.13 -0.04 2.02 2.01 1u7fA1 GLN 358 HG2 0.01 -0.01 -0.06 -0.04 2.40 2.30 1u7fA1 GLN 358 HG3 0.00 0.05 -0.10 -0.04 2.39 2.30 1u7fA1 GLN 358 HE21 0.00 -0.03 0.00 -0.04 6.97 6.90 1u7fA1 GLN 358 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 1u7fA1 GLY 359 H 0.04 0.33 -0.10 -0.55 8.43 8.15 1u7fA1 GLY 359 HA2 0.08 0.10 0.34 -0.51 4.01 4.02 1u7fA1 GLY 359 HA3 0.07 0.13 0.85 -0.51 4.01 4.55 1u7fA1 PHE 360 H 0.23 0.22 0.14 -0.55 8.34 8.38 1u7fA1 PHE 360 HA 0.06 0.11 0.36 -0.75 4.62 4.39 1u7fA1 PHE 360 HB2 0.03 0.25 0.02 -0.04 3.15 3.41 1u7fA1 PHE 360 HB3 0.02 -0.20 0.03 -0.04 3.06 2.88 1u7fA1 PHE 360 HD2 0.03 -0.02 -0.13 -0.04 7.28 7.12 1u7fA1 PHE 360 HE2 0.06 0.06 -0.04 -0.04 7.38 7.41 1u7fA1 PHE 360 HZ 0.14 -0.02 -0.05 -0.04 7.32 7.35 1u7fA1 GLU 361 H 0.21 0.09 -0.08 -0.55 8.60 8.27 1u7fA1 GLU 361 HA 0.04 0.03 0.32 -0.75 4.29 3.93 1u7fA1 GLU 361 HB2 0.04 0.05 -0.03 -0.04 2.09 2.11 1u7fA1 GLU 361 HB3 0.07 -0.01 0.09 -0.04 1.99 2.11 1u7fA1 GLU 361 HG2 0.09 -0.08 -0.06 -0.04 2.34 2.25 1u7fA1 GLU 361 HG3 0.05 -0.47 -0.09 -0.04 2.34 1.79 1u7fA1 ALA 362 H 0.04 0.16 -0.35 -0.55 8.40 7.70 1u7fA1 ALA 362 HA 0.02 -0.03 0.27 -0.75 4.34 3.85 1u7fA1 ALA 362 HB3 0.02 0.06 -0.03 -0.04 1.41 1.41 1u7fA1 VAL 363 H -0.03 0.50 -0.22 -0.55 8.24 7.93 1u7fA1 VAL 363 HA -0.02 0.03 0.47 -0.75 4.13 3.86 1u7fA1 VAL 363 HB -0.15 0.08 0.14 -0.04 2.12 2.14 1u7fA1 VAL 363 HG13 -0.05 -0.02 -0.18 -0.04 0.97 0.68 1u7fA1 VAL 363 HG23 -0.01 0.04 -0.13 -0.04 0.95 0.82 1u7fA1 TYR 364 H -0.18 0.63 0.04 -0.55 8.29 8.23 1u7fA1 TYR 364 HA -0.21 -0.01 0.30 -0.75 4.56 3.89 1u7fA1 TYR 364 HB2 -0.58 -0.01 0.02 -0.04 3.06 2.45 1u7fA1 TYR 364 HB3 -0.16 0.11 0.08 -0.04 2.98 2.96 1u7fA1 TYR 364 HD2 -0.08 0.02 -0.21 -0.04 7.15 6.85 1u7fA1 TYR 364 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.79 1u7fA1 GLN 365 H 0.09 0.50 -0.42 -0.55 8.47 8.09 1u7fA1 GLN 365 HA 0.11 -0.00 0.48 -0.75 4.36 4.20 1u7fA1 GLN 365 HB2 0.06 0.18 0.01 -0.04 2.15 2.36 1u7fA1 GLN 365 HB3 0.07 -0.09 0.13 -0.04 2.02 2.10 1u7fA1 GLN 365 HG2 0.17 -0.06 -0.04 -0.04 2.40 2.43 1u7fA1 GLN 365 HG3 0.09 0.22 -0.05 -0.04 2.39 2.61 1u7fA1 GLN 365 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.91 1u7fA1 GLN 365 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.64 1u7fA1 LEU 366 H 0.00 0.95 -0.43 -0.55 8.37 8.34 1u7fA1 LEU 366 HA 0.11 0.03 0.61 -0.75 4.35 4.35 1u7fA1 LEU 366 HB2 0.06 0.31 0.16 -0.04 1.64 2.12 1u7fA1 LEU 366 HB3 0.25 -0.12 0.16 -0.04 1.64 1.89 1u7fA1 LEU 366 HG 0.03 0.19 0.05 -0.04 1.64 1.87 1u7fA1 LEU 366 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 1u7fA1 LEU 366 HD23 0.09 -0.03 -0.03 -0.04 0.89 0.88 1u7fA1 THR 367 H -0.05 0.28 -0.50 -0.55 8.28 7.46 1u7fA1 THR 367 HA -0.09 0.11 0.61 -0.75 4.39 4.27 1u7fA1 THR 367 HB -0.18 -0.04 0.02 -0.04 4.32 4.07 1u7fA1 THR 367 HG23 -0.28 0.03 0.03 -0.04 1.22 0.96 1u7fA1 ARG 368 H 0.01 0.31 -0.09 -0.55 8.46 8.14 1u7fA1 ARG 368 HA 0.02 0.08 0.40 -0.75 4.34 4.08 1u7fA1 ARG 368 HB2 0.05 0.15 0.11 -0.04 1.90 2.17 1u7fA1 ARG 368 HB3 0.06 0.01 0.09 -0.04 1.80 1.91 1u7fA1 ARG 368 HG2 0.05 -0.01 0.04 -0.04 1.67 1.70 1u7fA1 ARG 368 HG3 0.04 -0.05 0.06 -0.04 1.67 1.67 1u7fA1 ARG 368 HD2 0.06 -0.03 0.03 -0.04 3.22 3.24 1u7fA1 ARG 368 HD3 0.07 -0.03 0.03 -0.04 3.22 3.25 1u7fA1 MET 369 H 0.06 0.13 -0.64 -0.55 8.47 7.48 1u7fA1 MET 369 HA 0.10 0.03 0.59 -0.75 4.52 4.49 1u7fA1 MET 369 HB2 0.28 0.25 0.05 -0.04 2.15 2.69 1u7fA1 MET 369 HB3 0.28 -0.06 0.01 -0.04 2.03 2.22 1u7fA1 MET 369 HG2 0.14 0.01 -0.01 -0.04 2.63 2.73 1u7fA1 MET 369 HG3 0.24 0.05 0.02 -0.04 2.56 2.83 1u7fA1 MET 369 HE3 0.24 -0.01 0.01 -0.04 2.10 2.30 1u7fA1 CYS 370 H -0.09 0.24 -0.43 -0.55 8.50 7.67 1u7fA1 CYS 370 HA -0.41 0.01 0.52 -0.75 4.58 3.95 1u7fA1 CYS 370 HB2 -0.22 0.25 0.17 -0.04 2.97 3.13 1u7fA1 CYS 370 HB3 -0.29 -0.11 0.19 -0.04 2.97 2.72 1u7fA1 THR 371 H -0.03 0.25 -0.55 -0.55 8.28 7.40 1u7fA1 THR 371 HA 0.06 0.33 1.22 -0.75 4.39 5.25 1u7fA1 THR 371 HB 0.27 0.05 0.09 -0.04 4.32 4.69 1u7fA1 THR 371 HG23 -0.07 0.03 -0.11 -0.04 1.22 1.03 1u7fA1 ILE 372 H 0.07 0.42 0.33 -0.55 8.25 8.52 1u7fA1 ILE 372 HA 0.11 0.35 1.10 -0.75 4.18 4.98 1u7fA1 ILE 372 HB 0.07 -0.09 0.02 -0.04 1.89 1.85 1u7fA1 ILE 372 HG12 0.09 0.07 -0.07 -0.04 1.49 1.54 1u7fA1 ILE 372 HG13 -0.01 -0.03 -0.48 -0.04 1.21 0.65 1u7fA1 ILE 372 HG23 0.12 -0.01 -0.21 -0.04 0.93 0.79 1u7fA1 ILE 372 HD13 0.09 -0.02 -0.16 -0.04 0.88 0.74 1u7fA1 ARG 373 H 0.18 0.43 0.29 -0.55 8.46 8.80 1u7fA1 ARG 373 HA 0.18 0.28 1.27 -0.75 4.34 5.31 1u7fA1 ARG 373 HB2 0.20 -0.00 0.17 -0.04 1.90 2.22 1u7fA1 ARG 373 HB3 0.02 0.03 0.01 -0.04 1.80 1.81 1u7fA1 ARG 373 HG2 0.21 0.07 -0.02 -0.04 1.67 1.89 1u7fA1 ARG 373 HG3 0.12 -0.07 -0.36 -0.04 1.67 1.33 1u7fA1 ARG 373 HD2 0.03 0.04 -0.03 -0.04 3.22 3.22 1u7fA1 ARG 373 HD3 -0.25 -0.06 -0.05 -0.04 3.22 2.81 1u7fA1 MET 374 H 0.19 0.47 0.33 -0.55 8.47 8.91 1u7fA1 MET 374 HA 0.30 0.48 1.23 -0.75 4.52 5.77 1u7fA1 MET 374 HB2 -0.05 -0.08 0.00 -0.04 2.15 1.99 1u7fA1 MET 374 HB3 -0.09 0.04 -0.04 -0.04 2.03 1.90 1u7fA1 MET 374 HG2 0.10 0.03 -0.19 -0.04 2.63 2.52 1u7fA1 MET 374 HG3 0.10 -0.09 -0.40 -0.04 2.56 2.13 1u7fA1 MET 374 HE3 0.09 -0.01 -0.18 -0.04 2.10 1.96 1u7fA1 SER 375 H 0.32 0.51 0.40 -0.55 8.46 9.14 1u7fA1 SER 375 HA 0.20 0.20 1.09 -0.75 4.49 5.23 1u7fA1 SER 375 HB2 -0.01 -0.05 -0.07 -0.04 3.95 3.78 1u7fA1 SER 375 HB3 0.67 -0.07 0.11 -0.04 3.93 4.59 1u7fA1 PHE 376 H 0.38 0.71 0.38 -0.55 8.34 9.26 1u7fA1 PHE 376 HA 0.17 0.16 0.92 -0.75 4.62 5.11 1u7fA1 PHE 376 HB2 0.10 0.01 0.14 -0.04 3.15 3.36 1u7fA1 PHE 376 HB3 0.08 0.04 -0.02 -0.04 3.06 3.12 1u7fA1 PHE 376 HD2 0.09 0.10 -0.09 -0.04 7.28 7.33 1u7fA1 PHE 376 HE2 0.01 -0.05 -0.10 -0.04 7.38 7.20 1u7fA1 PHE 376 HZ -0.05 -0.00 -0.07 -0.04 7.32 7.15 1u7fA1 VAL 377 H 0.29 0.56 0.14 -0.55 8.24 8.67 1u7fA1 VAL 377 HA 0.21 0.04 0.35 -0.75 4.13 3.97 1u7fA1 VAL 377 HB 0.14 0.11 0.16 -0.04 2.12 2.49 1u7fA1 VAL 377 HG13 0.04 -0.02 -0.03 -0.04 0.97 0.92 1u7fA1 VAL 377 HG23 0.19 -0.00 -0.36 -0.04 0.95 0.74 1u7fA1 LYS 378 H 0.15 0.51 -0.28 -0.55 8.42 8.25 1u7fA1 LYS 378 HA -0.12 0.15 0.93 -0.75 4.32 4.53 1u7fA1 LYS 378 HB2 -0.05 -0.04 0.04 -0.04 1.87 1.78 1u7fA1 LYS 378 HB3 -0.12 0.02 -0.00 -0.04 1.79 1.65 1u7fA1 LYS 378 HG2 0.05 0.03 0.01 -0.04 1.46 1.51 1u7fA1 LYS 378 HG3 0.01 -0.04 0.04 -0.04 1.46 1.42 1u7fA1 LYS 378 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.59 1u7fA1 LYS 378 HD3 -0.01 0.10 -0.15 -0.04 1.68 1.58 1u7fA1 LYS 378 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 1u7fA1 LYS 378 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1u7fA1 GLY 379 H -1.06 0.11 0.05 -0.55 8.43 6.98 1u7fA1 GLY 379 HA2 -1.67 0.10 0.42 -0.51 4.01 2.34 1u7fA1 GLY 379 HA3 -2.78 0.05 0.19 -0.51 4.01 0.96 1u7fA1 TRP 380 H -0.53 0.20 0.06 -0.55 7.97 7.15 1u7fA1 TRP 380 HA -0.20 0.23 0.63 -0.75 4.62 4.53 1u7fA1 TRP 380 HB2 -0.18 -0.10 -0.40 -0.04 3.23 2.51 1u7fA1 TRP 380 HB3 -0.28 -0.01 -0.43 -0.04 3.23 2.48 1u7fA1 TRP 380 HD1 -0.14 0.10 -0.65 -0.04 7.22 6.48 1u7fA1 TRP 380 HE1 -0.14 0.02 -0.16 -0.04 10.20 9.88 1u7fA1 TRP 380 HE3 -0.23 0.02 -0.14 -0.04 7.59 7.19 1u7fA1 TRP 380 HZ2 -0.10 0.02 -0.13 -0.04 7.44 7.19 1u7fA1 TRP 380 HZ3 0.02 0.01 -0.08 -0.04 7.13 7.05 1u7fA1 TRP 380 HH2 -0.02 0.24 -0.25 -0.04 7.19 7.11 1u7fA1 GLY 381 H 0.21 0.22 0.13 -0.55 8.43 8.45 1u7fA1 GLY 381 HA2 0.00 0.06 0.37 -0.51 4.01 3.93 1u7fA1 GLY 381 HA3 -0.31 0.10 0.65 -0.51 4.01 3.94 1u7fA1 ALA 382 H -0.13 0.07 0.17 -0.55 8.40 7.96 1u7fA1 ALA 382 HA -0.08 0.05 0.36 -0.75 4.34 3.91 1u7fA1 ALA 382 HB3 -0.12 -0.00 0.11 -0.04 1.41 1.35 1u7fA1 GLU 383 H -0.13 0.08 0.10 -0.55 8.60 8.10 1u7fA1 GLU 383 HA -0.24 -0.04 0.34 -0.75 4.29 3.60 1u7fA1 GLU 383 HB2 -0.69 0.05 0.00 -0.04 2.09 1.41 1u7fA1 GLU 383 HB3 -0.33 -0.07 0.05 -0.04 1.99 1.59 1u7fA1 GLU 383 HG2 -0.17 -0.34 -1.75 -0.04 2.34 0.04 1u7fA1 GLU 383 HG3 -0.15 0.07 -0.19 -0.04 2.34 2.03 1u7fA1 TYR 384 H -0.05 0.57 -0.77 -0.55 8.29 7.50 1u7fA1 TYR 384 HA -0.06 0.12 0.79 -0.75 4.56 4.65 1u7fA1 TYR 384 HB2 -0.09 0.22 -0.25 -0.04 3.06 2.90 1u7fA1 TYR 384 HB3 -0.08 -0.22 0.04 -0.04 2.98 2.68 1u7fA1 TYR 384 HD2 -0.16 0.14 -0.20 -0.04 7.15 6.89 1u7fA1 TYR 384 HE2 -0.07 0.01 -0.08 -0.04 6.85 6.67 1u7fA1 ARG 385 H 0.11 0.09 0.10 -0.55 8.46 8.21 1u7fA1 ARG 385 HA 0.02 0.13 0.54 -0.75 4.34 4.26 1u7fA1 ARG 385 HB2 0.01 -0.01 0.02 -0.04 1.90 1.88 1u7fA1 ARG 385 HB3 0.02 0.02 0.04 -0.04 1.80 1.83 1u7fA1 ARG 385 HG2 0.05 -0.02 0.13 -0.04 1.67 1.79 1u7fA1 ARG 385 HG3 0.02 0.02 -0.07 -0.04 1.67 1.61 1u7fA1 ARG 385 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 1u7fA1 ARG 385 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 1u7fA1 ARG 386 H 0.07 0.06 0.01 -0.55 8.46 8.04 1u7fA1 ARG 386 HA 0.01 0.02 0.48 -0.75 4.34 4.09 1u7fA1 ARG 386 HB2 0.03 0.18 0.16 -0.04 1.90 2.22 1u7fA1 ARG 386 HB3 -0.01 -0.01 -0.07 -0.04 1.80 1.67 1u7fA1 ARG 386 HG2 -0.02 0.01 -0.05 -0.04 1.67 1.57 1u7fA1 ARG 386 HG3 -0.01 -0.08 0.02 -0.04 1.67 1.56 1u7fA1 ARG 386 HD2 -0.08 0.08 -0.10 -0.04 3.22 3.08 1u7fA1 ARG 386 HD3 -0.07 -0.05 -0.35 -0.04 3.22 2.71 1u7fA1 GLN 387 H 0.02 0.11 0.19 -0.55 8.47 8.24 1u7fA1 GLN 387 HA 0.11 0.15 0.84 -0.75 4.36 4.70 1u7fA1 GLN 387 HB2 0.02 -0.03 0.02 -0.04 2.15 2.11 1u7fA1 GLN 387 HB3 0.03 -0.02 0.04 -0.04 2.02 2.02 1u7fA1 GLN 387 HG2 0.02 0.24 -0.11 -0.04 2.40 2.51 1u7fA1 GLN 387 HG3 0.00 -0.04 -0.05 -0.04 2.39 2.26 1u7fA1 GLN 387 HE21 -0.00 0.16 -0.13 -0.04 6.97 6.96 1u7fA1 GLN 387 HE22 0.02 0.00 -0.26 -0.04 7.69 7.41 1u7fA1 THR 388 H -0.03 0.07 0.04 -0.55 8.28 7.81 1u7fA1 THR 388 HA -0.06 0.29 0.87 -0.75 4.39 4.74 1u7fA1 THR 388 HB -0.24 -0.10 -0.02 -0.04 4.32 3.93 1u7fA1 THR 388 HG23 -0.05 0.04 -0.11 -0.04 1.22 1.05 1u7fA1 VAL 389 H -0.78 0.25 0.06 -0.55 8.24 7.22 1u7fA1 VAL 389 HA -1.94 0.12 0.23 -0.75 4.13 1.78 1u7fA1 VAL 389 HB -1.79 0.05 -0.01 -0.04 2.12 0.33 1u7fA1 VAL 389 HG13 -1.63 0.02 -0.15 -0.04 0.97 -0.84 1u7fA1 VAL 389 HG23 -2.07 0.02 -0.13 -0.04 0.95 -1.27 1u7fA1 THR 390 H -0.63 0.01 -0.37 -0.55 8.28 6.74 1u7fA1 THR 390 HA -0.22 0.31 0.12 -0.75 4.39 3.84 1u7fA1 THR 390 HB -0.05 -0.01 -0.10 -0.04 4.32 4.12 1u7fA1 THR 390 HG23 -0.04 0.03 -0.08 -0.04 1.22 1.09 1u7fA1 SER 391 H -0.38 0.37 -0.80 -0.55 8.46 7.11 1u7fA1 SER 391 HA -0.08 0.10 0.58 -0.75 4.49 4.34 1u7fA1 SER 391 HB2 -0.12 0.10 -0.02 -0.04 3.95 3.86 1u7fA1 SER 391 HB3 -0.06 -0.02 0.06 -0.04 3.93 3.86 1u7fA1 THR 392 H -0.35 0.30 -0.24 -0.55 8.28 7.44 1u7fA1 THR 392 HA -0.05 0.09 0.46 -0.75 4.39 4.13 1u7fA1 THR 392 HB 0.01 -0.00 -0.01 -0.04 4.32 4.27 1u7fA1 THR 392 HG23 -0.21 -0.00 -0.16 -0.04 1.22 0.80 1u7fA1 PRO 393 HA 0.06 0.04 0.41 -0.51 4.44 4.44 1u7fA1 PRO 393 HB2 0.07 0.09 0.01 -0.04 2.28 2.40 1u7fA1 PRO 393 HB3 0.04 -0.13 -0.10 -0.04 2.02 1.78 1u7fA1 PRO 393 HG2 0.03 0.06 0.02 -0.04 2.03 2.11 1u7fA1 PRO 393 HG3 0.02 0.00 0.00 -0.04 2.03 2.02 1u7fA1 PRO 393 HD2 0.05 0.14 0.21 -0.04 3.68 4.04 1u7fA1 PRO 393 HD3 0.00 0.15 0.23 -0.04 3.65 3.99 1u7fA1 CYS 394 H 0.18 0.18 -0.06 -0.55 8.50 8.25 1u7fA1 CYS 394 HA 0.07 0.34 1.06 -0.75 4.58 5.30 1u7fA1 CYS 394 HB2 0.28 -0.03 0.17 -0.04 2.97 3.35 1u7fA1 CYS 394 HB3 0.35 0.02 -0.01 -0.04 2.97 3.29 1u7fA1 TRP 395 H -0.13 0.65 0.30 -0.55 7.97 8.25 1u7fA1 TRP 395 HA 0.10 0.11 1.07 -0.75 4.62 5.15 1u7fA1 TRP 395 HB2 -0.20 0.14 0.08 -0.04 3.23 3.20 1u7fA1 TRP 395 HB3 -0.17 -0.08 -0.16 -0.04 3.23 2.78 1u7fA1 TRP 395 HD1 -0.15 -0.05 -0.28 -0.04 7.22 6.70 1u7fA1 TRP 395 HE1 -0.16 0.57 -0.00 -0.04 10.20 10.57 1u7fA1 TRP 395 HE3 -0.25 0.22 -0.27 -0.04 7.59 7.24 1u7fA1 TRP 395 HZ2 -0.42 0.01 -0.15 -0.04 7.44 6.84 1u7fA1 TRP 395 HZ3 -0.46 -0.01 -0.22 -0.04 7.13 6.39 1u7fA1 TRP 395 HH2 -0.89 -0.03 -0.17 -0.04 7.19 6.06 1u7fA1 ILE 396 H 0.26 0.60 0.42 -0.55 8.25 8.98 1u7fA1 ILE 396 HA -0.02 0.34 1.16 -0.75 4.18 4.91 1u7fA1 ILE 396 HB 0.16 -0.03 -0.06 -0.04 1.89 1.92 1u7fA1 ILE 396 HG12 0.11 -0.07 -0.23 -0.04 1.49 1.27 1u7fA1 ILE 396 HG13 0.10 -0.03 -0.19 -0.04 1.21 1.05 1u7fA1 ILE 396 HG23 0.33 -0.02 -0.23 -0.04 0.93 0.97 1u7fA1 ILE 396 HD13 0.03 0.00 -0.10 -0.04 0.88 0.78 1u7fA1 GLU 397 H 0.06 0.42 0.33 -0.55 8.60 8.86 1u7fA1 GLU 397 HA 0.13 0.26 1.08 -0.75 4.29 5.01 1u7fA1 GLU 397 HB2 0.17 0.01 -0.11 -0.04 2.09 2.13 1u7fA1 GLU 397 HB3 0.01 -0.03 0.11 -0.04 1.99 2.04 1u7fA1 GLU 397 HG2 -0.16 -0.02 -0.33 -0.04 2.34 1.79 1u7fA1 GLU 397 HG3 0.09 0.05 -0.05 -0.04 2.34 2.39 1u7fA1 LEU 398 H 0.06 0.83 0.43 -0.55 8.37 9.13 1u7fA1 LEU 398 HA -0.08 0.30 1.14 -0.75 4.35 4.96 1u7fA1 LEU 398 HB2 0.02 -0.05 0.14 -0.04 1.64 1.72 1u7fA1 LEU 398 HB3 -0.04 0.02 -0.03 -0.04 1.64 1.55 1u7fA1 LEU 398 HG -0.03 0.01 -0.11 -0.04 1.64 1.48 1u7fA1 LEU 398 HD13 0.06 -0.04 -0.20 -0.04 0.93 0.71 1u7fA1 LEU 398 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.77 1u7fA1 HIS 399 H -0.05 0.47 0.39 -0.55 8.41 8.67 1u7fA1 HIS 399 HA -0.11 0.31 0.93 -0.75 4.63 5.00 1u7fA1 HIS 399 HB2 -0.11 -0.04 0.17 -0.04 3.26 3.24 1u7fA1 HIS 399 HB3 -0.11 -0.01 -0.04 -0.04 3.20 2.99 1u7fA1 HIS 399 HD2 -0.05 -0.03 -0.07 -0.04 6.97 6.76 1u7fA1 HIS 399 HE1 0.00 -0.01 -0.11 -0.04 7.75 7.59 1u7fA1 LEU 400 H -0.18 0.74 0.28 -0.55 8.37 8.66 1u7fA1 LEU 400 HA -0.13 0.21 0.90 -0.75 4.35 4.58 1u7fA1 LEU 400 HB2 -0.48 0.01 0.27 -0.04 1.64 1.40 1u7fA1 LEU 400 HB3 -0.37 -0.06 0.09 -0.04 1.64 1.26 1u7fA1 LEU 400 HG -0.28 0.04 -0.12 -0.04 1.64 1.24 1u7fA1 LEU 400 HD13 -1.32 -0.01 -0.06 -0.04 0.93 -0.50 1u7fA1 LEU 400 HD23 -0.07 0.00 -0.07 -0.04 0.89 0.72 1u7fA1 ASN 401 H -0.10 0.41 0.05 -0.55 8.53 8.35 1u7fA1 ASN 401 HA -0.15 0.02 0.33 -0.75 4.76 4.21 1u7fA1 ASN 401 HB2 -0.04 0.12 0.07 -0.04 2.88 2.99 1u7fA1 ASN 401 HB3 -0.08 -0.03 -0.01 -0.04 2.79 2.62 1u7fA1 ASN 401 HD21 0.01 -0.09 -0.27 -0.04 7.03 6.65 1u7fA1 ASN 401 HD22 0.05 0.69 -0.22 -0.04 7.74 8.22 1u7fA1 GLY 402 H -0.15 0.21 -0.02 -0.55 8.43 7.92 1u7fA1 GLY 402 HA2 -0.81 0.07 0.43 -0.51 4.01 3.19 1u7fA1 GLY 402 HA3 -0.31 0.07 0.33 -0.51 4.01 3.59 1u7fA1 PRO 403 HA 0.12 -0.00 0.36 -0.51 4.44 4.40 1u7fA1 PRO 403 HB2 -0.46 0.17 0.10 -0.04 2.28 2.05 1u7fA1 PRO 403 HB3 -0.90 0.02 0.04 -0.04 2.02 1.14 1u7fA1 PRO 403 HG2 -0.55 0.04 0.03 -0.04 2.03 1.51 1u7fA1 PRO 403 HG3 0.24 -0.01 0.04 -0.04 2.03 2.26 1u7fA1 PRO 403 HD2 -0.24 0.04 -0.18 -0.04 3.68 3.27 1u7fA1 PRO 403 HD3 -0.03 0.08 0.09 -0.04 3.65 3.74 1u7fA1 LEU 404 H -0.27 0.50 -0.27 -0.55 8.37 7.78 1u7fA1 LEU 404 HA -0.09 0.02 0.44 -0.75 4.35 3.97 1u7fA1 LEU 404 HB2 -0.19 0.08 0.14 -0.04 1.64 1.64 1u7fA1 LEU 404 HB3 -0.13 -0.05 -0.02 -0.04 1.64 1.39 1u7fA1 LEU 404 HG -0.24 0.12 0.03 -0.04 1.64 1.51 1u7fA1 LEU 404 HD13 -0.24 -0.02 -0.12 -0.04 0.93 0.50 1u7fA1 LEU 404 HD23 -0.20 -0.00 0.04 -0.04 0.89 0.68 1u7fA1 GLN 405 H -0.36 0.74 0.02 -0.55 8.47 8.32 1u7fA1 GLN 405 HA -0.05 -0.02 0.49 -0.75 4.36 4.02 1u7fA1 GLN 405 HB2 -0.33 0.07 0.17 -0.04 2.15 2.02 1u7fA1 GLN 405 HB3 -0.92 0.09 0.20 -0.04 2.02 1.34 1u7fA1 GLN 405 HG2 0.14 -0.02 -0.11 -0.04 2.40 2.37 1u7fA1 GLN 405 HG3 -0.01 -0.06 0.06 -0.04 2.39 2.34 1u7fA1 GLN 405 HE21 -0.05 0.03 -0.05 -0.04 6.97 6.87 1u7fA1 GLN 405 HE22 -0.72 0.00 -0.01 -0.04 7.69 6.92 1u7fA1 TRP 406 H -0.26 0.50 -0.06 -0.55 7.97 7.61 1u7fA1 TRP 406 HA 0.08 0.02 0.43 -0.75 4.62 4.39 1u7fA1 TRP 406 HB2 0.24 0.10 0.05 -0.04 3.23 3.58 1u7fA1 TRP 406 HB3 0.10 -0.03 0.02 -0.04 3.23 3.28 1u7fA1 TRP 406 HD1 0.28 -0.04 -0.08 -0.04 7.22 7.35 1u7fA1 TRP 406 HE1 0.17 -0.05 -0.08 -0.04 10.20 10.19 1u7fA1 TRP 406 HE3 0.07 -0.00 -0.25 -0.04 7.59 7.36 1u7fA1 TRP 406 HZ2 0.11 -0.01 -0.00 -0.04 7.44 7.49 1u7fA1 TRP 406 HZ3 0.06 0.02 -0.06 -0.04 7.13 7.11 1u7fA1 TRP 406 HH2 0.07 0.13 0.00 -0.04 7.19 7.35 1u7fA1 LEU 407 H 0.25 0.48 -0.26 -0.55 8.37 8.29 1u7fA1 LEU 407 HA 0.16 0.01 0.35 -0.75 4.35 4.12 1u7fA1 LEU 407 HB2 0.23 0.18 0.15 -0.04 1.64 2.17 1u7fA1 LEU 407 HB3 0.06 0.07 0.08 -0.04 1.64 1.81 1u7fA1 LEU 407 HG 0.20 -0.01 -0.04 -0.04 1.64 1.75 1u7fA1 LEU 407 HD13 -0.01 0.00 -0.21 -0.04 0.93 0.68 1u7fA1 LEU 407 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 1u7fA1 ASP 408 H 0.07 0.61 -0.07 -0.55 8.40 8.46 1u7fA1 ASP 408 HA 0.04 -0.03 0.36 -0.75 4.63 4.25 1u7fA1 ASP 408 HB2 0.02 0.03 0.14 -0.04 2.71 2.87 1u7fA1 ASP 408 HB3 0.07 0.18 0.21 -0.04 2.70 3.13 1u7fA1 LYS 409 H 0.15 0.47 -0.18 -0.55 8.42 8.31 1u7fA1 LYS 409 HA 0.09 -0.02 0.35 -0.75 4.32 3.99 1u7fA1 LYS 409 HB2 0.15 0.16 0.10 -0.04 1.87 2.24 1u7fA1 LYS 409 HB3 0.10 -0.05 0.03 -0.04 1.79 1.82 1u7fA1 LYS 409 HG2 0.15 -0.08 0.06 -0.04 1.46 1.55 1u7fA1 LYS 409 HG3 0.24 0.37 0.17 -0.04 1.46 2.20 1u7fA1 LYS 409 HD2 0.24 -0.00 0.04 -0.04 1.69 1.92 1u7fA1 LYS 409 HD3 0.12 -0.05 0.01 -0.04 1.68 1.72 1u7fA1 LYS 409 HE2 0.26 -0.03 -0.03 -0.04 2.99 3.15 1u7fA1 LYS 409 HE3 0.64 0.02 -0.14 -0.04 2.99 3.46 1u7fA1 VAL 410 H 0.10 0.41 -0.27 -0.55 8.24 7.93 1u7fA1 VAL 410 HA 0.06 0.04 0.51 -0.75 4.13 3.98 1u7fA1 VAL 410 HB 0.06 0.13 0.11 -0.04 2.12 2.37 1u7fA1 VAL 410 HG13 0.03 -0.01 0.00 -0.04 0.97 0.95 1u7fA1 VAL 410 HG23 0.04 -0.00 -0.00 -0.04 0.95 0.95 1u7fA1 LEU 411 H 0.08 0.50 -0.17 -0.55 8.37 8.23 1u7fA1 LEU 411 HA 0.09 0.04 0.64 -0.75 4.35 4.37 1u7fA1 LEU 411 HB2 0.05 0.11 0.19 -0.04 1.64 1.95 1u7fA1 LEU 411 HB3 0.13 -0.04 -0.04 -0.04 1.64 1.65 1u7fA1 LEU 411 HG -0.06 0.05 -0.15 -0.04 1.64 1.44 1u7fA1 LEU 411 HD13 -0.09 -0.01 -0.07 -0.04 0.93 0.71 1u7fA1 LEU 411 HD23 -0.36 -0.02 -0.04 -0.04 0.89 0.44 1u7fA1 THR 412 H 0.10 0.65 0.09 -0.55 8.28 8.57 1u7fA1 THR 412 HA 0.12 0.00 0.30 -0.75 4.39 4.06 1u7fA1 THR 412 HB 0.07 -0.06 0.14 -0.04 4.32 4.43 1u7fA1 THR 412 HG23 0.07 0.00 0.03 -0.04 1.22 1.29 1u7fA1 GLN 413 H 0.12 0.04 -1.42 -0.55 8.47 6.67 1u7fA1 GLN 413 HA 0.06 0.13 0.94 -0.75 4.36 4.74 1u7fA1 GLN 413 HB2 0.07 0.10 -0.03 -0.04 2.15 2.24 1u7fA1 GLN 413 HB3 0.05 -0.08 0.08 -0.04 2.02 2.03 1u7fA1 GLN 413 HG2 0.05 -0.03 -0.10 -0.04 2.40 2.28 1u7fA1 GLN 413 HG3 0.06 -0.01 -0.43 -0.04 2.39 1.97 1u7fA1 GLN 413 HE21 0.04 -0.07 -0.04 -0.04 6.97 6.85 1u7fA1 GLN 413 HE22 0.04 -0.03 -0.04 -0.04 7.69 7.62 1u7fA1 MET 414 H 0.19 0.43 0.12 -0.55 8.47 8.67 1u7fA1 MET 414 HA 0.13 0.05 0.49 -0.75 4.52 4.43 1u7fA1 MET 414 HB2 0.54 0.09 0.20 -0.04 2.15 2.94 1u7fA1 MET 414 HB3 0.42 -0.20 0.18 -0.04 2.03 2.38 1u7fA1 MET 414 HG2 0.12 0.63 0.27 -0.04 2.63 3.61 1u7fA1 MET 414 HG3 0.07 -0.11 0.03 -0.04 2.56 2.52 1u7fA1 MET 414 HE3 0.08 -0.03 -0.18 -0.04 2.10 1.93 1u7fA1 GLY 415 H 0.06 0.12 -0.85 -0.55 8.43 7.21 1u7fA1 GLY 415 HA2 -0.04 0.00 0.24 -0.51 4.01 3.70 1u7fA1 GLY 415 HA3 -0.04 0.00 0.44 -0.51 4.01 3.91 1u7fA1 SER 416 H -0.16 0.14 0.20 -0.55 8.46 8.10 1u7fA1 SER 416 HA -0.93 0.20 0.77 -0.75 4.49 3.78 1u7fA1 SER 416 HB2 -0.27 0.02 0.10 -0.04 3.95 3.76 1u7fA1 SER 416 HB3 -0.20 -0.05 -0.19 -0.04 3.93 3.44 1u7fA1 PRO 417 HA -0.00 -0.04 0.57 -0.51 4.44 4.45 1u7fA1 PRO 417 HB2 -0.03 0.10 -0.10 -0.04 2.28 2.20 1u7fA1 PRO 417 HB3 0.03 -0.01 0.03 -0.04 2.02 2.02 1u7fA1 PRO 417 HG2 -0.01 0.07 0.02 -0.04 2.03 2.08 1u7fA1 PRO 417 HG3 0.16 -0.01 0.00 -0.04 2.03 2.14 1u7fA1 PRO 417 HD2 -0.18 0.12 0.16 -0.04 3.68 3.74 1u7fA1 PRO 417 HD3 -0.60 0.16 0.18 -0.04 3.65 3.35 1u7fA1 SER 418 H 0.00 0.05 0.19 -0.55 8.46 8.17 1u7fA1 SER 418 HA -0.02 0.14 0.49 -0.75 4.49 4.34 1u7fA1 SER 418 HB2 0.00 0.04 0.17 -0.04 3.95 4.11 1u7fA1 SER 418 HB3 0.00 -0.07 0.18 -0.04 3.93 4.00 1u7fA1 ILE 419 H 0.00 0.03 0.03 -0.55 8.25 7.76 1u7fA1 ILE 419 HA -0.00 0.01 0.42 -0.75 4.18 3.85 1u7fA1 ILE 419 HB 0.00 0.01 0.19 -0.04 1.89 2.05 1u7fA1 ILE 419 HG23 -0.00 0.03 0.01 -0.04 0.93 0.92 1u7fA1 ARG 420 H -0.01 0.16 0.34 -0.55 8.46 8.40 1u7fA1 ARG 420 HA -0.02 0.08 0.20 -0.75 4.34 3.85 1u7fA1 ARG 420 HB2 -0.01 0.09 0.17 -0.04 1.90 2.10 1u7fA1 ARG 420 HB3 -0.01 -0.08 0.03 -0.04 1.80 1.70 1u7fA1 ARG 420 HG2 -0.01 -0.00 -0.15 -0.04 1.67 1.47 1u7fA1 ARG 420 HG3 -0.01 -0.20 0.18 -0.04 1.67 1.59 1u7fA1 ARG 420 HD2 -0.02 0.03 0.05 -0.04 3.22 3.24 1u7fA1 ARG 420 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 1u7fA1 CYS 421 H -0.01 0.23 0.14 -0.55 8.50 8.31 1u7fA1 CYS 421 HA -0.01 0.10 0.88 -0.75 4.58 4.80 1u7fA1 CYS 421 HB2 -0.01 0.03 -0.07 -0.04 2.97 2.87 1u7fA1 CYS 421 HB3 -0.01 0.01 0.13 -0.04 2.97 3.06 1u7fA1 SER 422 H -0.00 0.09 0.00 -0.55 8.46 8.01 1u7fA1 SER 422 HA -0.00 0.07 0.27 -0.75 4.49 4.07 1u7fA1 SER 422 HB2 -0.00 0.08 0.23 -0.04 3.95 4.23 1u7fA1 SER 422 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.96 1u7fA1 VAL 424 HA 0.00 0.03 0.07 -0.75 4.13 3.48 1u7fA1 VAL 424 HB 0.00 0.02 0.04 -0.04 2.12 2.13 1u7fA1 VAL 424 HG13 0.00 -0.01 0.06 -0.04 0.97 0.98 1u7fA1 VAL 424 HG23 0.00 0.01 0.02 -0.04 0.95 0.93