============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 4 1.000 7.541 8.911 61.276 -99.200 -91.000 PHE 6 1.000 9.133 12.296 55.673 -99.200 -91.000 HIS 31 0.900 4.070 20.439 74.956 -99.200 -91.000 PHE 38 1.000 16.613 16.976 64.301 -99.200 -91.000 TRP 40 1.040 21.186 16.118 59.550 -99.200 -91.000 TRP6 40 1.020 19.600 15.047 58.167 -99.200 -91.000 TYR 41 0.840 26.626 10.570 62.315 -99.200 -91.000 HIS 48 0.900 33.137 16.502 64.566 -99.200 -91.000 TYR 59 0.840 2.184 19.860 63.998 -99.200 -91.000 TYR 63 0.840 6.977 21.416 71.473 -99.200 -91.000 HIS 73 0.900 21.498 19.071 42.274 -99.200 -91.000 TRP 76 1.040 18.959 10.749 45.913 -99.200 -91.000 TRP6 76 1.020 18.414 10.045 48.105 -99.200 -91.000 TYR 82 0.840 22.613 12.154 51.601 -99.200 -91.000 TYR 112 0.840 8.550 1.624 23.901 -99.200 -91.000 PHE 135 1.000 10.436 3.369 35.499 -99.200 -91.000 TYR 136 0.840 16.973 -0.571 40.338 -99.200 -91.000 TRP 144 1.040 0.999 12.985 29.560 -99.200 -91.000 TRP6 144 1.020 0.715 11.955 27.445 -99.200 -91.000 TYR 154 0.840 -0.156 14.799 33.955 -99.200 -91.000 PHE 167 1.000 10.701 -0.603 40.417 -99.200 -91.000 PHE 168 1.000 4.552 -2.226 34.497 -99.200 -91.000 TYR 170 0.840 0.964 1.040 30.640 -99.200 -91.000 TRP 180 1.040 -6.798 11.467 18.854 -99.200 -91.000 TRP6 180 1.020 -4.458 11.355 19.183 -99.200 -91.000 PHE 186 1.000 -2.739 16.176 22.708 -99.200 -91.000 HIS 192 0.900 15.533 6.676 35.410 -99.200 -91.000 HIS 196 0.900 22.303 13.435 26.269 -99.200 -91.000 HIS 198 0.900 20.107 13.497 35.081 -99.200 -91.000 TYR 199 0.840 12.433 16.719 29.195 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h3vA1 PRO 238 HA 0.03 0.16 0.33 -0.51 4.44 4.45 1h3vA1 PRO 238 HB2 -0.03 -0.06 -0.07 -0.04 2.28 2.08 1h3vA1 PRO 238 HB3 -0.01 -0.06 -0.06 -0.04 2.02 1.85 1h3vA1 PRO 238 HG2 -0.01 0.03 0.00 -0.04 2.03 2.01 1h3vA1 PRO 238 HG3 0.02 -0.01 0.12 -0.04 2.03 2.12 1h3vA1 PRO 238 HD2 -0.01 -0.03 0.11 -0.04 3.68 3.71 1h3vA1 PRO 238 HD3 0.01 -0.07 0.11 -0.04 3.65 3.66 1h3vA1 SER 239 H 0.05 0.54 0.22 -0.55 8.46 8.73 1h3vA1 SER 239 HA -0.10 0.18 0.89 -0.75 4.49 4.71 1h3vA1 SER 239 HB2 0.23 -0.11 -0.03 -0.04 3.95 4.00 1h3vA1 SER 239 HB3 -0.23 0.06 0.03 -0.04 3.93 3.76 1h3vA1 VAL 240 H -0.26 0.19 0.18 -0.55 8.24 7.80 1h3vA1 VAL 240 HA 0.02 0.31 1.04 -0.75 4.13 4.74 1h3vA1 VAL 240 HB -0.18 -0.02 0.00 -0.04 2.12 1.88 1h3vA1 VAL 240 HG13 -0.09 0.01 -0.19 -0.04 0.97 0.66 1h3vA1 VAL 240 HG23 -0.14 0.00 -0.16 -0.04 0.95 0.62 1h3vA1 PHE 241 H 0.10 0.59 0.28 -0.55 8.34 8.76 1h3vA1 PHE 241 HA -0.20 0.11 0.82 -0.75 4.62 4.59 1h3vA1 PHE 241 HB2 -0.15 -0.04 0.07 -0.04 3.15 3.00 1h3vA1 PHE 241 HB3 -0.54 0.02 -0.03 -0.04 3.06 2.47 1h3vA1 PHE 241 HD2 -0.03 0.04 -0.22 -0.04 7.28 7.03 1h3vA1 PHE 241 HE2 0.01 -0.05 -0.11 -0.04 7.38 7.19 1h3vA1 PHE 241 HZ 0.01 -0.03 -0.07 -0.04 7.32 7.19 1h3vA1 LEU 242 H -0.21 0.17 0.13 -0.55 8.37 7.92 1h3vA1 LEU 242 HA -0.10 0.31 0.97 -0.75 4.35 4.77 1h3vA1 LEU 242 HB2 -0.06 -0.04 0.05 -0.04 1.64 1.54 1h3vA1 LEU 242 HB3 0.02 0.02 -0.17 -0.04 1.64 1.47 1h3vA1 LEU 242 HG -0.04 -0.06 -0.16 -0.04 1.64 1.35 1h3vA1 LEU 242 HD13 0.06 -0.02 -0.52 -0.04 0.93 0.41 1h3vA1 LEU 242 HD23 0.22 0.04 -0.22 -0.04 0.89 0.89 1h3vA1 PHE 243 H 0.07 0.58 0.34 -0.55 8.34 8.78 1h3vA1 PHE 243 HA 0.06 0.24 1.11 -0.75 4.62 5.29 1h3vA1 PHE 243 HB2 0.02 -0.13 0.19 -0.04 3.15 3.18 1h3vA1 PHE 243 HB3 -0.01 0.11 0.04 -0.04 3.06 3.16 1h3vA1 PHE 243 HD2 0.05 0.01 -0.04 -0.04 7.28 7.27 1h3vA1 PHE 243 HE2 0.03 -0.03 -0.07 -0.04 7.38 7.27 1h3vA1 PHE 243 HZ -0.11 -0.03 -0.09 -0.04 7.32 7.05 1h3vA1 PRO 244 HA -0.30 0.05 0.45 -0.51 4.44 4.13 1h3vA1 PRO 244 HB2 -0.22 0.11 0.03 -0.04 2.28 2.16 1h3vA1 PRO 244 HB3 0.18 -0.03 0.05 -0.04 2.02 2.18 1h3vA1 PRO 244 HG2 0.01 0.05 -0.05 -0.04 2.03 1.99 1h3vA1 PRO 244 HG3 0.11 0.01 0.05 -0.04 2.03 2.17 1h3vA1 PRO 244 HD2 0.23 0.07 0.25 -0.04 3.68 4.18 1h3vA1 PRO 244 HD3 0.16 0.17 0.19 -0.04 3.65 4.13 1h3vA1 PRO 245 HA -0.25 0.15 0.63 -0.51 4.44 4.45 1h3vA1 PRO 245 HB2 -0.41 0.02 0.02 -0.04 2.28 1.86 1h3vA1 PRO 245 HB3 -0.44 -0.06 0.09 -0.04 2.02 1.57 1h3vA1 PRO 245 HG2 -1.10 0.04 -0.11 -0.04 2.03 0.82 1h3vA1 PRO 245 HG3 -1.13 -0.01 -0.09 -0.04 2.03 0.76 1h3vA1 PRO 245 HD2 -1.79 0.06 0.12 -0.04 3.68 2.03 1h3vA1 PRO 245 HD3 -0.99 0.12 0.04 -0.04 3.65 2.77 1h3vA1 LYS 246 H -0.18 0.08 0.16 -0.55 8.42 7.93 1h3vA1 LYS 246 HA -0.10 0.19 0.45 -0.75 4.32 4.11 1h3vA1 LYS 246 HB2 -0.09 -0.20 0.10 -0.04 1.87 1.63 1h3vA1 LYS 246 HB3 -0.06 0.02 0.10 -0.04 1.79 1.81 1h3vA1 LYS 246 HG2 -0.10 0.01 0.12 -0.04 1.46 1.45 1h3vA1 LYS 246 HG3 -0.07 0.01 0.06 -0.04 1.46 1.43 1h3vA1 LYS 246 HD2 -0.06 0.01 0.04 -0.04 1.69 1.64 1h3vA1 LYS 246 HD3 -0.08 0.07 -0.02 -0.04 1.68 1.60 1h3vA1 LYS 246 HE2 -0.10 -0.01 0.03 -0.04 2.99 2.87 1h3vA1 LYS 246 HE3 -0.08 -0.01 0.02 -0.04 2.99 2.87 1h3vA1 PRO 247 HA -0.06 0.10 0.31 -0.51 4.44 4.28 1h3vA1 PRO 247 HB2 -0.03 0.03 -0.07 -0.04 2.28 2.17 1h3vA1 PRO 247 HB3 -0.02 0.03 -0.08 -0.04 2.02 1.91 1h3vA1 PRO 247 HG2 -0.01 0.09 0.15 -0.04 2.03 2.21 1h3vA1 PRO 247 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 1h3vA1 PRO 247 HD2 -0.04 0.08 0.22 -0.04 3.68 3.90 1h3vA1 PRO 247 HD3 -0.06 0.24 0.24 -0.04 3.65 4.02 1h3vA1 LYS 248 H -0.04 0.09 -0.31 -0.55 8.42 7.61 1h3vA1 LYS 248 HA -0.00 0.12 0.32 -0.75 4.32 4.01 1h3vA1 LYS 248 HB2 -0.01 0.01 0.03 -0.04 1.87 1.86 1h3vA1 LYS 248 HB3 -0.02 -0.04 -0.00 -0.04 1.79 1.69 1h3vA1 LYS 248 HG2 0.01 0.01 -0.13 -0.04 1.46 1.31 1h3vA1 LYS 248 HG3 0.03 0.04 -0.06 -0.04 1.46 1.42 1h3vA1 LYS 248 HD2 0.02 0.00 -0.04 -0.04 1.69 1.62 1h3vA1 LYS 248 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.57 1h3vA1 LYS 248 HE2 0.02 0.00 -0.08 -0.04 2.99 2.89 1h3vA1 LYS 248 HE3 0.04 0.02 -0.08 -0.04 2.99 2.93 1h3vA1 ASP 249 H -0.07 0.04 -0.21 -0.55 8.40 7.61 1h3vA1 ASP 249 HA -0.05 0.01 0.19 -0.75 4.63 4.03 1h3vA1 ASP 249 HB2 -0.19 0.15 -0.01 -0.04 2.71 2.63 1h3vA1 ASP 249 HB3 -0.18 -0.00 -0.19 -0.04 2.70 2.29 1h3vA1 THR 250 H -0.12 0.31 -0.58 -0.55 8.28 7.33 1h3vA1 THR 250 HA -0.23 0.13 0.69 -0.75 4.39 4.23 1h3vA1 THR 250 HB 0.09 -0.01 0.11 -0.04 4.32 4.46 1h3vA1 THR 250 HG23 -0.53 -0.01 -0.14 -0.04 1.22 0.50 1h3vA1 LEU 251 H 0.03 0.65 -0.14 -0.55 8.37 8.37 1h3vA1 LEU 251 HA 0.14 0.13 0.75 -0.75 4.35 4.61 1h3vA1 LEU 251 HB2 0.03 0.03 0.07 -0.04 1.64 1.73 1h3vA1 LEU 251 HB3 0.05 0.01 0.05 -0.04 1.64 1.71 1h3vA1 LEU 251 HG -0.07 0.11 -0.13 -0.04 1.64 1.51 1h3vA1 LEU 251 HD13 -0.09 -0.06 -0.33 -0.04 0.93 0.42 1h3vA1 LEU 251 HD23 -0.50 0.00 -0.13 -0.04 0.89 0.22 1h3vA1 MET 252 H 0.15 0.33 -0.20 -0.55 8.47 8.20 1h3vA1 MET 252 HA 0.06 0.14 0.89 -0.75 4.52 4.85 1h3vA1 MET 252 HB2 0.05 -0.02 0.05 -0.04 2.15 2.19 1h3vA1 MET 252 HB3 0.02 -0.07 0.02 -0.04 2.03 1.96 1h3vA1 MET 252 HG2 0.04 0.16 -0.20 -0.04 2.63 2.59 1h3vA1 MET 252 HG3 0.06 0.02 -0.34 -0.04 2.56 2.26 1h3vA1 MET 252 HE3 -0.03 0.01 -0.07 -0.04 2.10 1.96 1h3vA1 ILE 253 H -0.06 0.00 0.05 -0.55 8.25 7.69 1h3vA1 ILE 253 HA -0.93 0.08 0.34 -0.75 4.18 2.91 1h3vA1 ILE 253 HB -0.13 -0.04 0.05 -0.04 1.89 1.73 1h3vA1 ILE 253 HG12 -0.14 -0.00 0.03 -0.04 1.49 1.33 1h3vA1 ILE 253 HG13 -0.25 0.00 0.02 -0.04 1.21 0.94 1h3vA1 ILE 253 HG23 -0.21 -0.00 -0.05 -0.04 0.93 0.63 1h3vA1 ILE 253 HD13 -0.08 0.02 0.04 -0.04 0.88 0.82 1h3vA1 SER 254 H -0.04 -0.03 -0.40 -0.55 8.46 7.45 1h3vA1 SER 254 HA -0.02 0.03 0.34 -0.75 4.49 4.09 1h3vA1 SER 254 HB2 -0.01 0.02 -0.11 -0.04 3.95 3.81 1h3vA1 SER 254 HB3 -0.02 -0.01 0.05 -0.04 3.93 3.90 1h3vA1 ARG 255 H 0.10 0.51 -0.30 -0.55 8.46 8.22 1h3vA1 ARG 255 HA 0.03 0.12 0.86 -0.75 4.34 4.59 1h3vA1 ARG 255 HB2 0.05 0.14 0.03 -0.04 1.90 2.08 1h3vA1 ARG 255 HB3 -0.01 -0.09 0.01 -0.04 1.80 1.68 1h3vA1 ARG 255 HG2 -0.00 -0.01 -0.07 -0.04 1.67 1.55 1h3vA1 ARG 255 HG3 0.01 -0.08 -0.31 -0.04 1.67 1.25 1h3vA1 ARG 255 HD2 0.00 -0.01 -0.11 -0.04 3.22 3.06 1h3vA1 ARG 255 HD3 0.02 0.02 -0.10 -0.04 3.22 3.12 1h3vA1 THR 256 H -0.02 0.06 0.11 -0.55 8.28 7.88 1h3vA1 THR 256 HA -0.03 0.30 0.97 -0.75 4.39 4.87 1h3vA1 THR 256 HB -0.05 -0.07 0.19 -0.04 4.32 4.35 1h3vA1 THR 256 HG23 -0.05 0.03 -0.01 -0.04 1.22 1.15 1h3vA1 PRO 257 HA -0.21 -0.01 0.52 -0.51 4.44 4.23 1h3vA1 PRO 257 HB2 -0.38 -0.05 -0.12 -0.04 2.28 1.70 1h3vA1 PRO 257 HB3 -0.32 -0.03 -0.43 -0.04 2.02 1.20 1h3vA1 PRO 257 HG2 -0.31 0.05 -0.07 -0.04 2.03 1.66 1h3vA1 PRO 257 HG3 -0.62 -0.04 -0.11 -0.04 2.03 1.22 1h3vA1 PRO 257 HD2 -0.30 0.11 0.33 -0.04 3.68 3.78 1h3vA1 PRO 257 HD3 -0.47 0.47 0.03 -0.04 3.65 3.64 1h3vA1 GLU 258 H -0.26 0.20 0.20 -0.55 8.60 8.20 1h3vA1 GLU 258 HA -0.25 0.01 0.66 -0.75 4.29 3.95 1h3vA1 GLU 258 HB2 -0.17 -0.01 -0.17 -0.04 2.09 1.70 1h3vA1 GLU 258 HB3 -0.17 0.08 -0.09 -0.04 1.99 1.78 1h3vA1 GLU 258 HG2 -0.14 -0.01 -0.29 -0.04 2.34 1.85 1h3vA1 GLU 258 HG3 -0.12 -0.03 -0.11 -0.04 2.34 2.03 1h3vA1 VAL 259 H -0.27 0.66 0.31 -0.55 8.24 8.39 1h3vA1 VAL 259 HA -0.12 0.34 0.88 -0.75 4.13 4.48 1h3vA1 VAL 259 HB -0.12 -0.06 0.08 -0.04 2.12 1.99 1h3vA1 VAL 259 HG13 0.25 0.03 -0.24 -0.04 0.97 0.97 1h3vA1 VAL 259 HG23 -0.45 -0.02 -0.10 -0.04 0.95 0.34 1h3vA1 THR 260 H 0.16 0.48 0.28 -0.55 8.28 8.65 1h3vA1 THR 260 HA 0.19 0.23 1.12 -0.75 4.39 5.18 1h3vA1 THR 260 HB 0.44 -0.04 -0.02 -0.04 4.32 4.66 1h3vA1 THR 260 HG23 0.11 -0.00 -0.11 -0.04 1.22 1.18 1h3vA1 CYS 261 H 0.37 0.84 0.30 -0.55 8.50 9.46 1h3vA1 CYS 261 HA 0.16 0.26 0.97 -0.75 4.58 5.22 1h3vA1 CYS 261 HB2 0.23 -0.00 -0.09 -0.04 2.97 3.07 1h3vA1 CYS 261 HB3 0.42 -0.12 0.19 -0.04 2.97 3.42 1h3vA1 VAL 262 H 0.16 0.66 0.24 -0.55 8.24 8.76 1h3vA1 VAL 262 HA 0.23 0.16 0.90 -0.75 4.13 4.66 1h3vA1 VAL 262 HB 0.31 -0.03 0.09 -0.04 2.12 2.46 1h3vA1 VAL 262 HG13 0.12 0.01 -0.15 -0.04 0.97 0.91 1h3vA1 VAL 262 HG23 0.41 0.00 -0.09 -0.04 0.95 1.23 1h3vA1 VAL 263 H 0.21 0.72 0.38 -0.55 8.24 8.99 1h3vA1 VAL 263 HA 0.15 0.37 1.23 -0.75 4.13 5.13 1h3vA1 VAL 263 HB 0.14 -0.13 0.10 -0.04 2.12 2.19 1h3vA1 VAL 263 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.80 1h3vA1 VAL 263 HG23 0.08 0.00 -0.24 -0.04 0.95 0.75 1h3vA1 VAL 264 H 0.16 0.69 0.37 -0.55 8.24 8.91 1h3vA1 VAL 264 HA 0.06 0.34 1.13 -0.75 4.13 4.90 1h3vA1 VAL 264 HB 0.03 -0.13 0.14 -0.04 2.12 2.13 1h3vA1 VAL 264 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.74 1h3vA1 VAL 264 HG23 0.26 0.03 -0.12 -0.04 0.95 1.07 1h3vA1 ASP 265 H 0.06 0.12 0.21 -0.55 8.40 8.24 1h3vA1 ASP 265 HA 0.07 -0.05 0.35 -0.75 4.63 4.24 1h3vA1 ASP 265 HB2 0.06 0.11 -0.12 -0.04 2.71 2.71 1h3vA1 ASP 265 HB3 0.05 0.08 0.25 -0.04 2.70 3.04 1h3vA1 VAL 266 H 0.14 0.12 -0.00 -0.55 8.24 7.94 1h3vA1 VAL 266 HA 0.08 0.20 0.73 -0.75 4.13 4.39 1h3vA1 VAL 266 HB 0.22 -0.17 0.06 -0.04 2.12 2.19 1h3vA1 VAL 266 HG13 0.04 0.07 -0.12 -0.04 0.97 0.92 1h3vA1 VAL 266 HG23 0.07 0.01 -0.29 -0.04 0.95 0.69 1h3vA1 SER 267 H 0.11 0.24 0.05 -0.55 8.46 8.31 1h3vA1 SER 267 HA 0.23 0.09 0.40 -0.75 4.49 4.46 1h3vA1 SER 267 HB2 0.11 -0.16 0.10 -0.04 3.95 3.96 1h3vA1 SER 267 HB3 0.08 0.12 0.08 -0.04 3.93 4.17 1h3vA1 HIS 268 H 0.31 0.17 0.16 -0.55 8.41 8.51 1h3vA1 HIS 268 HA 0.29 0.16 0.52 -0.75 4.63 4.85 1h3vA1 HIS 268 HB2 0.07 -0.01 0.11 -0.04 3.26 3.40 1h3vA1 HIS 268 HB3 0.11 0.02 0.04 -0.04 3.20 3.33 1h3vA1 HIS 268 HD2 0.04 -0.01 -0.01 -0.04 6.97 6.95 1h3vA1 HIS 268 HE1 -0.31 -0.06 -0.54 -0.04 7.75 6.79 1h3vA1 GLU 269 H 0.14 0.04 -0.09 -0.55 8.60 8.15 1h3vA1 GLU 269 HA 0.08 0.15 0.44 -0.75 4.29 4.20 1h3vA1 GLU 269 HB2 0.04 0.05 0.01 -0.04 2.09 2.15 1h3vA1 GLU 269 HB3 0.05 0.03 0.11 -0.04 1.99 2.14 1h3vA1 GLU 269 HG2 0.06 -0.02 0.05 -0.04 2.34 2.39 1h3vA1 GLU 269 HG3 0.07 -0.09 0.05 -0.04 2.34 2.34 1h3vA1 ASP 270 H 0.08 0.13 -1.02 -0.55 8.40 7.05 1h3vA1 ASP 270 HA 0.01 0.07 0.39 -0.75 4.63 4.34 1h3vA1 ASP 270 HB2 0.03 -0.07 -0.34 -0.04 2.71 2.29 1h3vA1 ASP 270 HB3 0.01 -0.07 0.14 -0.04 2.70 2.74 1h3vA1 PRO 271 HA -0.08 0.17 0.40 -0.51 4.44 4.43 1h3vA1 PRO 271 HB2 -0.44 -0.04 0.02 -0.04 2.28 1.78 1h3vA1 PRO 271 HB3 -0.29 0.07 0.07 -0.04 2.02 1.83 1h3vA1 PRO 271 HG2 -0.10 -0.00 -0.09 -0.04 2.03 1.80 1h3vA1 PRO 271 HG3 -0.10 0.05 0.03 -0.04 2.03 1.97 1h3vA1 PRO 271 HD2 -0.01 0.07 0.05 -0.04 3.68 3.74 1h3vA1 PRO 271 HD3 0.02 0.37 -0.00 -0.04 3.65 3.99 1h3vA1 GLN 272 H -0.04 0.02 -0.43 -0.55 8.47 7.48 1h3vA1 GLN 272 HA -0.04 0.01 0.37 -0.75 4.36 3.95 1h3vA1 GLN 272 HB2 -0.02 -0.07 0.08 -0.04 2.15 2.11 1h3vA1 GLN 272 HB3 -0.02 0.04 -0.04 -0.04 2.02 1.96 1h3vA1 GLN 272 HG2 -0.02 -0.04 0.01 -0.04 2.40 2.30 1h3vA1 GLN 272 HG3 -0.01 0.02 0.00 -0.04 2.39 2.36 1h3vA1 GLN 272 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 1h3vA1 GLN 272 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 1h3vA1 VAL 273 H -0.01 0.16 0.23 -0.55 8.24 8.08 1h3vA1 VAL 273 HA -0.08 0.36 1.10 -0.75 4.13 4.76 1h3vA1 VAL 273 HB 0.11 -0.09 0.08 -0.04 2.12 2.19 1h3vA1 VAL 273 HG13 -0.33 -0.01 -0.19 -0.04 0.97 0.41 1h3vA1 VAL 273 HG23 -0.02 0.11 -0.14 -0.04 0.95 0.86 1h3vA1 LYS 274 H -0.12 0.69 0.29 -0.55 8.42 8.72 1h3vA1 LYS 274 HA 0.08 0.11 0.92 -0.75 4.32 4.68 1h3vA1 LYS 274 HB2 -0.01 -0.03 -0.04 -0.04 1.87 1.74 1h3vA1 LYS 274 HB3 -0.06 -0.04 0.11 -0.04 1.79 1.76 1h3vA1 LYS 274 HG2 0.02 0.17 -0.18 -0.04 1.46 1.43 1h3vA1 LYS 274 HG3 0.04 -0.02 0.03 -0.04 1.46 1.47 1h3vA1 LYS 274 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.61 1h3vA1 LYS 274 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.54 1h3vA1 LYS 274 HE2 -0.03 -0.05 -0.09 -0.04 2.99 2.78 1h3vA1 LYS 274 HE3 -0.01 0.06 -0.14 -0.04 2.99 2.86 1h3vA1 PHE 275 H 0.32 0.13 0.17 -0.55 8.34 8.41 1h3vA1 PHE 275 HA -0.08 0.27 0.91 -0.75 4.62 4.97 1h3vA1 PHE 275 HB2 0.13 -0.03 0.03 -0.04 3.15 3.24 1h3vA1 PHE 275 HB3 -0.01 -0.01 -0.06 -0.04 3.06 2.94 1h3vA1 PHE 275 HD2 -0.06 0.02 -0.12 -0.04 7.28 7.09 1h3vA1 PHE 275 HE2 0.03 0.06 -0.14 -0.04 7.38 7.29 1h3vA1 PHE 275 HZ 0.05 0.05 -0.25 -0.04 7.32 7.13 1h3vA1 ASN 276 H -0.14 0.23 0.17 -0.55 8.53 8.25 1h3vA1 ASN 276 HA 0.06 0.12 0.72 -0.75 4.76 4.91 1h3vA1 ASN 276 HB2 0.07 0.09 0.12 -0.04 2.88 3.11 1h3vA1 ASN 276 HB3 0.24 -0.01 -0.05 -0.04 2.79 2.92 1h3vA1 ASN 276 HD21 -0.02 -0.08 0.01 -0.04 7.03 6.91 1h3vA1 ASN 276 HD22 -0.06 0.14 0.16 -0.04 7.74 7.94 1h3vA1 TRP 277 H 0.15 0.27 0.12 -0.55 7.97 7.96 1h3vA1 TRP 277 HA 0.18 0.42 1.26 -0.75 4.62 5.73 1h3vA1 TRP 277 HB2 0.02 -0.05 0.06 -0.04 3.23 3.23 1h3vA1 TRP 277 HB3 0.10 0.01 -0.11 -0.04 3.23 3.19 1h3vA1 TRP 277 HD1 0.07 -0.03 -0.21 -0.04 7.22 7.01 1h3vA1 TRP 277 HE1 0.00 -0.06 -0.20 -0.04 10.20 9.91 1h3vA1 TRP 277 HE3 0.21 0.03 -0.19 -0.04 7.59 7.60 1h3vA1 TRP 277 HZ2 0.01 -0.01 -0.26 -0.04 7.44 7.14 1h3vA1 TRP 277 HZ3 0.14 -0.00 -0.29 -0.04 7.13 6.94 1h3vA1 TRP 277 HH2 0.07 0.01 -0.40 -0.04 7.19 6.83 1h3vA1 TYR 278 H 0.44 0.64 0.25 -0.55 8.29 9.07 1h3vA1 TYR 278 HA 0.11 0.58 0.87 -0.75 4.56 5.37 1h3vA1 TYR 278 HB2 0.04 -0.11 0.05 -0.04 3.06 2.99 1h3vA1 TYR 278 HB3 0.03 -0.08 -0.28 -0.04 2.98 2.61 1h3vA1 TYR 278 HD2 0.01 0.13 -0.37 -0.04 7.15 6.88 1h3vA1 TYR 278 HE2 -0.02 -0.03 -0.18 -0.04 6.85 6.58 1h3vA1 VAL 279 H 0.09 0.48 0.06 -0.55 8.24 8.32 1h3vA1 VAL 279 HA -0.15 0.18 0.85 -0.75 4.13 4.26 1h3vA1 VAL 279 HB -0.02 -0.03 0.12 -0.04 2.12 2.15 1h3vA1 VAL 279 HG13 -0.34 -0.01 -0.15 -0.04 0.97 0.43 1h3vA1 VAL 279 HG23 0.09 0.03 -0.11 -0.04 0.95 0.92 1h3vA1 ASP 280 H -0.08 1.26 0.36 -0.55 8.40 9.39 1h3vA1 ASP 280 HA -0.03 0.01 0.41 -0.75 4.63 4.26 1h3vA1 ASP 280 HB2 -0.08 -0.01 -0.32 -0.04 2.71 2.26 1h3vA1 ASP 280 HB3 -0.02 0.03 0.33 -0.04 2.70 2.99 1h3vA1 GLY 281 H 0.08 0.15 -0.38 -0.55 8.43 7.73 1h3vA1 GLY 281 HA2 0.07 -0.01 0.22 -0.51 4.01 3.79 1h3vA1 GLY 281 HA3 0.05 0.18 0.59 -0.51 4.01 4.31 1h3vA1 VAL 282 H 0.07 0.36 -0.56 -0.55 8.24 7.56 1h3vA1 VAL 282 HA 0.12 0.21 0.86 -0.75 4.13 4.57 1h3vA1 VAL 282 HB 0.05 -0.14 0.16 -0.04 2.12 2.14 1h3vA1 VAL 282 HG13 0.04 0.05 -0.08 -0.04 0.97 0.93 1h3vA1 VAL 282 HG23 0.03 0.09 -0.10 -0.04 0.95 0.92 1h3vA1 GLN 283 H 0.05 0.09 0.15 -0.55 8.47 8.21 1h3vA1 GLN 283 HA 0.04 -0.00 0.37 -0.75 4.36 4.02 1h3vA1 GLN 283 HB2 0.03 -0.08 -0.17 -0.04 2.15 1.88 1h3vA1 GLN 283 HB3 0.01 0.16 0.27 -0.04 2.02 2.43 1h3vA1 GLN 283 HG2 0.03 0.31 -0.04 -0.04 2.40 2.66 1h3vA1 GLN 283 HG3 0.03 -0.06 -0.00 -0.04 2.39 2.32 1h3vA1 GLN 283 HE21 0.08 -0.22 -0.08 -0.04 6.97 6.71 1h3vA1 GLN 283 HE22 0.04 0.25 -0.53 -0.04 7.69 7.41 1h3vA1 VAL 284 H -0.01 0.03 0.03 -0.55 8.24 7.73 1h3vA1 VAL 284 HA -0.84 0.11 0.32 -0.75 4.13 2.97 1h3vA1 VAL 284 HB -0.02 0.04 0.00 -0.04 2.12 2.10 1h3vA1 VAL 284 HG13 0.03 -0.02 0.06 -0.04 0.97 0.99 1h3vA1 VAL 284 HG23 -0.19 0.00 -0.13 -0.04 0.95 0.58 1h3vA1 HIS 285 H 0.16 -0.05 -0.12 -0.55 8.41 7.86 1h3vA1 HIS 285 HA -0.01 0.01 0.50 -0.75 4.63 4.37 1h3vA1 HIS 285 HB2 -0.01 -0.02 0.15 -0.04 3.26 3.34 1h3vA1 HIS 285 HB3 -0.00 0.06 0.03 -0.04 3.20 3.25 1h3vA1 HIS 285 HD2 0.00 0.03 0.01 -0.04 6.97 6.97 1h3vA1 HIS 285 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 1h3vA1 ASN 286 H 0.02 0.07 0.20 -0.55 8.53 8.28 1h3vA1 ASN 286 HA 0.06 0.02 0.26 -0.75 4.76 4.35 1h3vA1 ASN 286 HB2 0.04 0.02 -0.00 -0.04 2.88 2.90 1h3vA1 ASN 286 HB3 0.05 -0.07 0.09 -0.04 2.79 2.83 1h3vA1 ASN 286 HD21 0.04 0.02 0.06 -0.04 7.03 7.10 1h3vA1 ASN 286 HD22 0.04 0.00 0.03 -0.04 7.74 7.78 1h3vA1 ALA 287 H 0.02 -0.03 0.06 -0.55 8.40 7.91 1h3vA1 ALA 287 HA 0.01 0.17 0.78 -0.75 4.34 4.55 1h3vA1 ALA 287 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1h3vA1 LYS 288 H -0.06 0.14 0.10 -0.55 8.42 8.05 1h3vA1 LYS 288 HA -0.05 0.28 1.01 -0.75 4.32 4.80 1h3vA1 LYS 288 HB2 -0.10 -0.04 0.33 -0.04 1.87 2.02 1h3vA1 LYS 288 HB3 -0.05 0.06 0.13 -0.04 1.79 1.88 1h3vA1 LYS 288 HG2 -0.02 0.05 0.01 -0.04 1.46 1.44 1h3vA1 LYS 288 HG3 -0.03 -0.12 -0.16 -0.04 1.46 1.11 1h3vA1 LYS 288 HD2 -0.06 -0.08 0.05 -0.04 1.69 1.57 1h3vA1 LYS 288 HD3 -0.08 0.09 0.09 -0.04 1.68 1.74 1h3vA1 LYS 288 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1h3vA1 LYS 288 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.94 1h3vA1 THR 289 H -0.07 0.07 -0.03 -0.55 8.28 7.70 1h3vA1 THR 289 HA -0.28 0.43 1.12 -0.75 4.39 4.91 1h3vA1 THR 289 HB 0.01 -0.02 0.01 -0.04 4.32 4.28 1h3vA1 THR 289 HG23 -0.06 -0.01 -0.06 -0.04 1.22 1.04 1h3vA1 LYS 290 H -0.13 0.18 0.22 -0.55 8.42 8.14 1h3vA1 LYS 290 HA -0.05 0.09 0.57 -0.75 4.32 4.18 1h3vA1 LYS 290 HB2 -0.06 0.18 0.00 -0.04 1.87 1.96 1h3vA1 LYS 290 HB3 -0.08 -0.03 -0.04 -0.04 1.79 1.60 1h3vA1 LYS 290 HG2 -0.05 -0.01 -0.26 -0.04 1.46 1.11 1h3vA1 LYS 290 HG3 -0.03 0.04 0.04 -0.04 1.46 1.46 1h3vA1 LYS 290 HD2 -0.04 0.00 -0.01 -0.04 1.69 1.60 1h3vA1 LYS 290 HD3 -0.05 -0.03 -0.04 -0.04 1.68 1.52 1h3vA1 LYS 290 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.86 1h3vA1 LYS 290 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1h3vA1 PRO 291 HA -0.08 0.41 1.09 -0.51 4.44 5.35 1h3vA1 PRO 291 HB2 -0.10 -0.02 -0.00 -0.04 2.28 2.11 1h3vA1 PRO 291 HB3 -0.37 0.01 -0.20 -0.04 2.02 1.43 1h3vA1 PRO 291 HG2 -0.04 0.06 0.01 -0.04 2.03 2.01 1h3vA1 PRO 291 HG3 -0.19 -0.05 -0.06 -0.04 2.03 1.69 1h3vA1 PRO 291 HD2 -0.02 0.12 0.21 -0.04 3.68 3.95 1h3vA1 PRO 291 HD3 -0.03 0.09 0.12 -0.04 3.65 3.78 1h3vA1 ARG 292 H -0.01 0.31 0.33 -0.55 8.46 8.53 1h3vA1 ARG 292 HA 0.01 0.02 0.36 -0.75 4.34 3.98 1h3vA1 ARG 292 HB2 -0.00 0.16 0.05 -0.04 1.90 2.07 1h3vA1 ARG 292 HB3 0.02 0.04 0.01 -0.04 1.80 1.82 1h3vA1 ARG 292 HG2 0.02 -0.67 0.31 -0.04 1.67 1.29 1h3vA1 ARG 292 HG3 0.01 0.02 0.16 -0.04 1.67 1.82 1h3vA1 ARG 292 HD2 0.03 0.17 0.00 -0.04 3.22 3.37 1h3vA1 ARG 292 HD3 0.02 -0.07 0.05 -0.04 3.22 3.18 1h3vA1 GLU 293 H 0.03 0.08 0.16 -0.55 8.60 8.33 1h3vA1 GLU 293 HA 0.07 0.09 0.45 -0.75 4.29 4.15 1h3vA1 GLU 293 HB2 0.01 -0.01 0.15 -0.04 2.09 2.20 1h3vA1 GLU 293 HB3 0.06 0.02 0.03 -0.04 1.99 2.05 1h3vA1 GLU 293 HG2 0.04 0.02 -0.00 -0.04 2.34 2.35 1h3vA1 GLU 293 HG3 0.18 -0.19 0.06 -0.04 2.34 2.35 1h3vA1 GLN 294 H 0.25 0.10 0.09 -0.55 8.47 8.36 1h3vA1 GLN 294 HA 0.14 -0.01 0.39 -0.75 4.36 4.13 1h3vA1 GLN 294 HB2 0.44 -0.05 -0.02 -0.04 2.15 2.47 1h3vA1 GLN 294 HB3 0.17 0.00 0.22 -0.04 2.02 2.37 1h3vA1 GLN 294 HG2 0.13 0.32 -0.71 -0.04 2.40 2.10 1h3vA1 GLN 294 HG3 0.19 0.50 0.04 -0.04 2.39 3.07 1h3vA1 GLN 294 HE21 0.21 -0.05 -0.02 -0.04 6.97 7.07 1h3vA1 GLN 294 HE22 0.34 -0.03 -0.00 -0.04 7.69 7.96 1h3vA1 GLN 295 H 0.07 0.16 0.17 -0.55 8.47 8.33 1h3vA1 GLN 295 HA -0.14 0.14 0.84 -0.75 4.36 4.45 1h3vA1 GLN 295 HB2 -0.03 -0.04 0.07 -0.04 2.15 2.10 1h3vA1 GLN 295 HB3 -0.05 0.01 0.12 -0.04 2.02 2.06 1h3vA1 GLN 295 HG2 -0.07 0.11 -0.13 -0.04 2.40 2.26 1h3vA1 GLN 295 HG3 -0.32 0.03 0.04 -0.04 2.39 2.11 1h3vA1 GLN 295 HE21 0.10 -0.01 -0.03 -0.04 6.97 6.99 1h3vA1 GLN 295 HE22 0.15 0.01 -0.06 -0.04 7.69 7.76 1h3vA1 TYR 296 H 0.05 0.37 0.17 -0.55 8.29 8.33 1h3vA1 TYR 296 HA -0.02 0.32 1.05 -0.75 4.56 5.16 1h3vA1 TYR 296 HB2 -0.00 -0.01 -0.03 -0.04 3.06 2.98 1h3vA1 TYR 296 HB3 -0.00 -0.23 0.19 -0.04 2.98 2.90 1h3vA1 TYR 296 HD2 0.01 -0.05 -0.36 -0.04 7.15 6.71 1h3vA1 TYR 296 HE2 0.02 0.02 -0.09 -0.04 6.85 6.76 1h3vA1 ASN 297 H 0.20 0.13 0.13 -0.55 8.53 8.44 1h3vA1 ASN 297 HA 0.03 0.18 0.49 -0.75 4.76 4.71 1h3vA1 ASN 297 HB2 0.03 0.06 0.12 -0.04 2.88 3.04 1h3vA1 ASN 297 HB3 0.07 0.03 0.11 -0.04 2.79 2.96 1h3vA1 ASN 297 HD21 0.04 0.01 -0.01 -0.04 7.03 7.02 1h3vA1 ASN 297 HD22 0.05 0.05 0.01 -0.04 7.74 7.81 1h3vA1 SER 298 H 0.05 -0.31 -0.17 -0.55 8.46 7.49 1h3vA1 SER 298 HA -0.07 0.08 0.25 -0.75 4.49 3.99 1h3vA1 SER 298 HB2 -0.04 0.51 0.59 -0.04 3.95 4.97 1h3vA1 SER 298 HB3 -0.03 -0.08 -0.20 -0.04 3.93 3.58 1h3vA1 THR 299 H 0.06 -0.31 0.10 -0.55 8.28 7.58 1h3vA1 THR 299 HA 0.16 0.27 0.80 -0.75 4.39 4.86 1h3vA1 THR 299 HB 0.10 -0.19 0.22 -0.04 4.32 4.41 1h3vA1 THR 299 HG23 0.06 0.03 -0.16 -0.04 1.22 1.12 1h3vA1 TYR 300 H 0.20 0.01 0.26 -0.55 8.29 8.21 1h3vA1 TYR 300 HA 0.12 0.21 1.16 -0.75 4.56 5.30 1h3vA1 TYR 300 HB2 0.05 0.27 0.13 -0.04 3.06 3.47 1h3vA1 TYR 300 HB3 0.05 -0.03 -0.01 -0.04 2.98 2.95 1h3vA1 TYR 300 HD2 -0.01 0.18 -0.17 -0.04 7.15 7.11 1h3vA1 TYR 300 HE2 -0.35 -0.06 -0.11 -0.04 6.85 6.28 1h3vA1 ARG 301 H 0.34 0.48 0.19 -0.55 8.46 8.92 1h3vA1 ARG 301 HA 0.07 0.47 1.07 -0.75 4.34 5.20 1h3vA1 ARG 301 HB2 -0.36 -0.13 -0.16 -0.04 1.90 1.21 1h3vA1 ARG 301 HB3 0.00 0.02 0.13 -0.04 1.80 1.91 1h3vA1 ARG 301 HG2 -0.02 0.02 -0.11 -0.04 1.67 1.52 1h3vA1 ARG 301 HG3 -0.11 0.08 0.00 -0.04 1.67 1.60 1h3vA1 ARG 301 HD2 -0.86 -0.07 -0.06 -0.04 3.22 2.18 1h3vA1 ARG 301 HD3 -0.52 -0.01 -0.05 -0.04 3.22 2.59 1h3vA1 VAL 302 H 0.15 0.17 0.11 -0.55 8.24 8.13 1h3vA1 VAL 302 HA 0.13 0.17 0.68 -0.75 4.13 4.35 1h3vA1 VAL 302 HB 0.32 -0.02 0.03 -0.04 2.12 2.42 1h3vA1 VAL 302 HG13 0.27 0.00 -0.07 -0.04 0.97 1.13 1h3vA1 VAL 302 HG23 0.08 -0.01 -0.01 -0.04 0.95 0.97 1h3vA1 VAL 303 H 0.05 0.23 0.24 -0.55 8.24 8.22 1h3vA1 VAL 303 HA 0.13 0.26 1.08 -0.75 4.13 4.84 1h3vA1 VAL 303 HB 0.04 0.00 0.13 -0.04 2.12 2.25 1h3vA1 VAL 303 HG13 0.07 -0.01 -0.30 -0.04 0.97 0.69 1h3vA1 VAL 303 HG23 0.10 0.01 -0.27 -0.04 0.95 0.74 1h3vA1 SER 304 H -0.11 0.67 0.28 -0.55 8.46 8.75 1h3vA1 SER 304 HA -0.25 0.15 0.79 -0.75 4.49 4.42 1h3vA1 SER 304 HB2 -2.18 -0.02 -0.03 -0.04 3.95 1.68 1h3vA1 SER 304 HB3 -0.19 0.02 0.08 -0.04 3.93 3.80 1h3vA1 VAL 305 H -0.10 0.32 0.19 -0.55 8.24 8.09 1h3vA1 VAL 305 HA -0.06 0.25 1.09 -0.75 4.13 4.66 1h3vA1 VAL 305 HB -0.11 0.07 0.10 -0.04 2.12 2.14 1h3vA1 VAL 305 HG13 -0.14 -0.01 -0.27 -0.04 0.97 0.51 1h3vA1 VAL 305 HG23 -0.03 -0.00 -0.21 -0.04 0.95 0.67 1h3vA1 LEU 306 H -0.44 0.61 0.24 -0.55 8.37 8.23 1h3vA1 LEU 306 HA -0.52 0.26 0.99 -0.75 4.35 4.33 1h3vA1 LEU 306 HB2 -2.13 -0.04 -0.14 -0.04 1.64 -0.72 1h3vA1 LEU 306 HB3 -1.29 0.04 0.06 -0.04 1.64 0.40 1h3vA1 LEU 306 HG -0.29 -0.02 -0.46 -0.04 1.64 0.83 1h3vA1 LEU 306 HD13 -0.32 -0.03 -0.04 -0.04 0.93 0.49 1h3vA1 LEU 306 HD23 -0.12 -0.01 -0.17 -0.04 0.89 0.55 1h3vA1 THR 307 H -0.23 0.34 0.19 -0.55 8.28 8.04 1h3vA1 THR 307 HA -0.18 0.14 0.80 -0.75 4.39 4.40 1h3vA1 THR 307 HB -0.10 -0.04 0.20 -0.04 4.32 4.34 1h3vA1 THR 307 HG23 -0.07 0.06 -0.08 -0.04 1.22 1.09 1h3vA1 VAL 308 H -0.19 0.24 0.07 -0.55 8.24 7.81 1h3vA1 VAL 308 HA 0.06 0.14 0.71 -0.75 4.13 4.28 1h3vA1 VAL 308 HB 0.05 -0.08 -0.02 -0.04 2.12 2.03 1h3vA1 VAL 308 HG13 -0.50 0.03 -0.14 -0.04 0.97 0.32 1h3vA1 VAL 308 HG23 -0.25 0.01 -0.34 -0.04 0.95 0.32 1h3vA1 LEU 309 H 0.17 0.10 0.12 -0.55 8.37 8.21 1h3vA1 LEU 309 HA 0.13 0.25 0.80 -0.75 4.35 4.79 1h3vA1 LEU 309 HB2 0.13 -0.02 0.18 -0.04 1.64 1.90 1h3vA1 LEU 309 HB3 0.14 -0.15 0.04 -0.04 1.64 1.63 1h3vA1 LEU 309 HG 0.10 0.05 0.05 -0.04 1.64 1.80 1h3vA1 LEU 309 HD13 0.06 0.04 -0.12 -0.04 0.93 0.87 1h3vA1 LEU 309 HD23 0.07 0.00 0.02 -0.04 0.89 0.93 1h3vA1 HIS 310 H 0.42 0.30 0.14 -0.55 8.41 8.73 1h3vA1 HIS 310 HA 0.10 0.06 0.33 -0.75 4.63 4.36 1h3vA1 HIS 310 HB2 0.06 -0.13 0.08 -0.04 3.26 3.24 1h3vA1 HIS 310 HB3 0.09 0.25 0.01 -0.04 3.20 3.50 1h3vA1 HIS 310 HD2 0.03 -0.12 -0.54 -0.04 6.97 6.29 1h3vA1 HIS 310 HE1 -0.01 0.05 0.18 -0.04 7.75 7.93 1h3vA1 GLN 311 H 0.19 0.03 -0.29 -0.55 8.47 7.86 1h3vA1 GLN 311 HA 0.14 0.13 0.41 -0.75 4.36 4.28 1h3vA1 GLN 311 HB2 0.10 -0.08 0.04 -0.04 2.15 2.18 1h3vA1 GLN 311 HB3 0.08 0.05 -0.13 -0.04 2.02 1.98 1h3vA1 GLN 311 HG2 0.08 -0.02 0.00 -0.04 2.40 2.42 1h3vA1 GLN 311 HG3 0.06 0.01 -0.01 -0.04 2.39 2.41 1h3vA1 GLN 311 HE21 0.10 0.06 -0.03 -0.04 6.97 7.05 1h3vA1 GLN 311 HE22 0.07 -0.01 -0.04 -0.04 7.69 7.67 1h3vA1 ASN 312 H 0.16 0.06 -0.10 -0.55 8.53 8.11 1h3vA1 ASN 312 HA 0.10 0.07 0.36 -0.75 4.76 4.54 1h3vA1 ASN 312 HB2 0.29 -0.01 0.20 -0.04 2.88 3.32 1h3vA1 ASN 312 HB3 0.25 0.01 -0.02 -0.04 2.79 2.99 1h3vA1 ASN 312 HD21 0.05 0.02 0.00 -0.04 7.03 7.06 1h3vA1 ASN 312 HD22 0.05 0.04 0.01 -0.04 7.74 7.81 1h3vA1 TRP 313 H 0.40 0.30 -0.15 -0.55 7.97 7.98 1h3vA1 TRP 313 HA 0.22 -0.01 0.27 -0.75 4.62 4.35 1h3vA1 TRP 313 HB2 -0.04 -0.07 -0.02 -0.04 3.23 3.06 1h3vA1 TRP 313 HB3 -0.00 0.12 0.06 -0.04 3.23 3.37 1h3vA1 TRP 313 HD1 -0.03 0.07 -0.14 -0.04 7.22 7.07 1h3vA1 TRP 313 HE1 -0.03 -0.02 -0.07 -0.04 10.20 10.03 1h3vA1 TRP 313 HE3 -0.21 -0.02 -0.05 -0.04 7.59 7.27 1h3vA1 TRP 313 HZ2 0.00 0.03 -0.18 -0.04 7.44 7.25 1h3vA1 TRP 313 HZ3 0.01 0.09 -0.22 -0.04 7.13 6.97 1h3vA1 TRP 313 HH2 0.04 0.02 -0.23 -0.04 7.19 6.98 1h3vA1 LEU 314 H 0.28 0.59 -0.07 -0.55 8.37 8.62 1h3vA1 LEU 314 HA 0.03 -0.07 0.39 -0.75 4.35 3.93 1h3vA1 LEU 314 HB2 0.13 0.02 0.23 -0.04 1.64 1.98 1h3vA1 LEU 314 HB3 0.07 -0.06 0.03 -0.04 1.64 1.64 1h3vA1 LEU 314 HG 0.20 0.12 0.13 -0.04 1.64 2.05 1h3vA1 LEU 314 HD13 0.17 -0.02 -0.05 -0.04 0.93 0.99 1h3vA1 LEU 314 HD23 0.02 -0.04 0.05 -0.04 0.89 0.88 1h3vA1 ASP 315 H 0.05 0.86 -0.21 -0.55 8.40 8.55 1h3vA1 ASP 315 HA -0.01 0.05 0.68 -0.75 4.63 4.59 1h3vA1 ASP 315 HB2 0.03 0.03 0.17 -0.04 2.71 2.90 1h3vA1 ASP 315 HB3 0.01 -0.11 0.21 -0.04 2.70 2.77 1h3vA1 GLY 316 H -0.20 0.46 -0.48 -0.55 8.43 7.66 1h3vA1 GLY 316 HA2 -0.34 -0.12 0.38 -0.51 4.01 3.42 1h3vA1 GLY 316 HA3 -0.14 -0.02 0.32 -0.51 4.01 3.66 1h3vA1 LYS 317 H -0.06 0.31 -0.26 -0.55 8.42 7.85 1h3vA1 LYS 317 HA -0.08 0.07 0.48 -0.75 4.32 4.02 1h3vA1 LYS 317 HB2 -0.01 -0.10 -0.18 -0.04 1.87 1.55 1h3vA1 LYS 317 HB3 -0.25 -0.05 -0.13 -0.04 1.79 1.32 1h3vA1 LYS 317 HG2 -0.01 0.22 -0.10 -0.04 1.46 1.53 1h3vA1 LYS 317 HG3 0.03 -0.20 -0.03 -0.04 1.46 1.23 1h3vA1 LYS 317 HD2 -0.06 -0.05 -0.07 -0.04 1.69 1.47 1h3vA1 LYS 317 HD3 -0.06 0.02 -0.01 -0.04 1.68 1.59 1h3vA1 LYS 317 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.89 1h3vA1 LYS 317 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1h3vA1 GLU 318 H -0.10 0.10 0.18 -0.55 8.60 8.23 1h3vA1 GLU 318 HA 0.04 0.23 0.76 -0.75 4.29 4.57 1h3vA1 GLU 318 HB2 -0.02 -0.13 0.15 -0.04 2.09 2.05 1h3vA1 GLU 318 HB3 0.02 0.00 -0.05 -0.04 1.99 1.92 1h3vA1 GLU 318 HG2 -0.03 0.11 -0.15 -0.04 2.34 2.23 1h3vA1 GLU 318 HG3 -0.04 0.03 0.04 -0.04 2.34 2.34 1h3vA1 TYR 319 H 0.38 0.72 0.33 -0.55 8.29 9.17 1h3vA1 TYR 319 HA 0.24 0.16 0.92 -0.75 4.56 5.12 1h3vA1 TYR 319 HB2 0.35 0.11 0.18 -0.04 3.06 3.66 1h3vA1 TYR 319 HB3 0.43 -0.00 -0.07 -0.04 2.98 3.29 1h3vA1 TYR 319 HD2 0.27 0.14 -0.04 -0.04 7.15 7.48 1h3vA1 TYR 319 HE2 0.20 0.01 -0.14 -0.04 6.85 6.88 1h3vA1 LYS 320 H 0.29 0.75 0.39 -0.55 8.42 9.29 1h3vA1 LYS 320 HA 0.09 0.37 1.26 -0.75 4.32 5.28 1h3vA1 LYS 320 HB2 0.05 -0.05 -0.09 -0.04 1.87 1.73 1h3vA1 LYS 320 HB3 0.13 -0.09 0.07 -0.04 1.79 1.85 1h3vA1 LYS 320 HG2 -0.09 0.03 -0.16 -0.04 1.46 1.21 1h3vA1 LYS 320 HG3 -0.06 -0.02 -0.26 -0.04 1.46 1.08 1h3vA1 LYS 320 HD2 -0.45 -0.02 -0.19 -0.04 1.69 0.99 1h3vA1 LYS 320 HD3 -0.24 -0.01 -0.19 -0.04 1.68 1.21 1h3vA1 LYS 320 HE2 -0.12 0.01 -0.15 -0.04 2.99 2.68 1h3vA1 LYS 320 HE3 -0.11 -0.03 -0.12 -0.04 2.99 2.69 1h3vA1 CYS 321 H -0.13 0.70 0.33 -0.55 8.50 8.85 1h3vA1 CYS 321 HA -0.70 0.34 1.07 -0.75 4.58 4.54 1h3vA1 CYS 321 HB2 -1.31 -0.00 -0.12 -0.04 2.97 1.49 1h3vA1 CYS 321 HB3 -0.35 -0.01 0.10 -0.04 2.97 2.67 1h3vA1 LYS 322 H -0.17 0.75 0.27 -0.55 8.42 8.72 1h3vA1 LYS 322 HA -0.16 0.30 0.89 -0.75 4.32 4.59 1h3vA1 LYS 322 HB2 -0.06 -0.05 -0.09 -0.04 1.87 1.64 1h3vA1 LYS 322 HB3 0.08 -0.06 0.11 -0.04 1.79 1.88 1h3vA1 LYS 322 HG2 -0.07 0.02 -0.32 -0.04 1.46 1.04 1h3vA1 LYS 322 HG3 -0.11 0.02 -0.22 -0.04 1.46 1.11 1h3vA1 LYS 322 HD2 -0.15 -0.02 -0.13 -0.04 1.69 1.35 1h3vA1 LYS 322 HD3 0.08 -0.02 -0.12 -0.04 1.68 1.58 1h3vA1 LYS 322 HE2 -0.04 0.00 -0.13 -0.04 2.99 2.79 1h3vA1 LYS 322 HE3 -0.08 0.02 -0.13 -0.04 2.99 2.76 1h3vA1 VAL 323 H -0.21 0.76 0.32 -0.55 8.24 8.56 1h3vA1 VAL 323 HA -0.45 0.25 0.89 -0.75 4.13 4.07 1h3vA1 VAL 323 HB -0.25 -0.02 0.10 -0.04 2.12 1.92 1h3vA1 VAL 323 HG13 -0.41 -0.01 -0.26 -0.04 0.97 0.25 1h3vA1 VAL 323 HG23 -0.51 -0.00 -0.19 -0.04 0.95 0.21 1h3vA1 SER 324 H -0.27 0.57 0.33 -0.55 8.46 8.54 1h3vA1 SER 324 HA -0.11 0.13 0.93 -0.75 4.49 4.68 1h3vA1 SER 324 HB2 -0.08 -0.09 0.01 -0.04 3.95 3.75 1h3vA1 SER 324 HB3 -0.07 0.03 -0.02 -0.04 3.93 3.82 1h3vA1 ASN 325 H -0.07 0.35 0.09 -0.55 8.53 8.35 1h3vA1 ASN 325 HA -0.05 0.22 0.70 -0.75 4.76 4.87 1h3vA1 ASN 325 HB2 -0.07 0.08 -0.16 -0.04 2.88 2.68 1h3vA1 ASN 325 HB3 -0.06 0.01 -0.12 -0.04 2.79 2.58 1h3vA1 ASN 325 HD21 -0.01 0.15 0.04 -0.04 7.03 7.16 1h3vA1 ASN 325 HD22 -0.03 0.44 0.20 -0.04 7.74 8.31 1h3vA1 LYS 326 H -0.03 0.22 0.13 -0.55 8.42 8.19 1h3vA1 LYS 326 HA -0.02 0.13 0.38 -0.75 4.32 4.06 1h3vA1 LYS 326 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.89 1h3vA1 LYS 326 HB3 -0.01 0.03 0.07 -0.04 1.79 1.83 1h3vA1 LYS 326 HG2 -0.01 0.03 0.04 -0.04 1.46 1.47 1h3vA1 LYS 326 HG3 -0.02 -0.02 0.07 -0.04 1.46 1.46 1h3vA1 LYS 326 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.67 1h3vA1 LYS 326 HD3 -0.01 0.01 0.02 -0.04 1.68 1.67 1h3vA1 LYS 326 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1h3vA1 LYS 326 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1h3vA1 ALA 327 H -0.01 0.08 -0.39 -0.55 8.40 7.53 1h3vA1 ALA 327 HA -0.00 0.11 0.56 -0.75 4.34 4.26 1h3vA1 ALA 327 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 1h3vA1 LEU 328 H -0.02 0.31 -0.80 -0.55 8.37 7.31 1h3vA1 LEU 328 HA -0.03 0.15 0.81 -0.75 4.35 4.52 1h3vA1 LEU 328 HB2 -0.04 -0.13 -0.24 -0.04 1.64 1.19 1h3vA1 LEU 328 HB3 -0.05 0.03 0.02 -0.04 1.64 1.60 1h3vA1 LEU 328 HG -0.05 0.21 -0.13 -0.04 1.64 1.62 1h3vA1 LEU 328 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.86 1h3vA1 LEU 328 HD23 -0.08 -0.08 -0.09 -0.04 0.89 0.60 1h3vA1 PRO 329 HA -0.02 0.05 0.44 -0.51 4.44 4.40 1h3vA1 PRO 329 HB2 -0.03 -0.02 0.14 -0.04 2.28 2.32 1h3vA1 PRO 329 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.03 1h3vA1 PRO 329 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 1h3vA1 PRO 329 HG3 -0.02 0.02 0.04 -0.04 2.03 2.04 1h3vA1 PRO 329 HD2 -0.03 0.11 0.21 -0.04 3.68 3.93 1h3vA1 PRO 329 HD3 -0.02 0.19 0.16 -0.04 3.65 3.95 1h3vA1 ALA 330 H -0.04 0.15 0.04 -0.55 8.40 8.00 1h3vA1 ALA 330 HA -0.04 0.19 0.90 -0.75 4.34 4.64 1h3vA1 ALA 330 HB3 -0.05 -0.01 0.05 -0.04 1.41 1.36 1h3vA1 PRO 331 HA -0.09 0.06 0.51 -0.51 4.44 4.41 1h3vA1 PRO 331 HB2 -0.09 -0.06 -0.15 -0.04 2.28 1.94 1h3vA1 PRO 331 HB3 -0.09 0.08 -0.10 -0.04 2.02 1.86 1h3vA1 PRO 331 HG2 -0.05 -0.00 -0.02 -0.04 2.03 1.92 1h3vA1 PRO 331 HG3 -0.06 0.02 0.01 -0.04 2.03 1.96 1h3vA1 PRO 331 HD2 -0.06 0.05 0.13 -0.04 3.68 3.77 1h3vA1 PRO 331 HD3 -0.05 0.20 0.20 -0.04 3.65 3.96 1h3vA1 ILE 332 H -0.13 0.81 0.34 -0.55 8.25 8.72 1h3vA1 ILE 332 HA -0.11 0.17 0.97 -0.75 4.18 4.46 1h3vA1 ILE 332 HB -0.15 -0.07 0.14 -0.04 1.89 1.77 1h3vA1 ILE 332 HG12 -0.10 0.06 -0.05 -0.04 1.49 1.36 1h3vA1 ILE 332 HG13 -0.10 0.03 -0.12 -0.04 1.21 0.97 1h3vA1 ILE 332 HG23 -0.15 -0.03 -0.14 -0.04 0.93 0.57 1h3vA1 ILE 332 HD13 -0.10 -0.01 -0.11 -0.04 0.88 0.62 1h3vA1 GLU 333 H -0.11 0.22 0.14 -0.55 8.60 8.30 1h3vA1 GLU 333 HA -0.14 0.30 1.07 -0.75 4.29 4.77 1h3vA1 GLU 333 HB2 -0.11 0.02 0.00 -0.04 2.09 1.96 1h3vA1 GLU 333 HB3 -0.11 -0.01 -0.04 -0.04 1.99 1.79 1h3vA1 GLU 333 HG2 -0.18 -0.02 -0.15 -0.04 2.34 1.95 1h3vA1 GLU 333 HG3 -0.17 -0.00 -0.17 -0.04 2.34 1.96 1h3vA1 LYS 334 H -0.13 0.48 0.28 -0.55 8.42 8.49 1h3vA1 LYS 334 HA -0.07 0.16 0.91 -0.75 4.32 4.56 1h3vA1 LYS 334 HB2 -0.11 -0.02 0.04 -0.04 1.87 1.73 1h3vA1 LYS 334 HB3 -0.08 0.06 0.02 -0.04 1.79 1.75 1h3vA1 LYS 334 HG2 -0.15 -0.06 -0.43 -0.04 1.46 0.78 1h3vA1 LYS 334 HG3 -0.17 -0.03 -0.19 -0.04 1.46 1.03 1h3vA1 LYS 334 HD2 -0.12 -0.01 0.07 -0.04 1.69 1.58 1h3vA1 LYS 334 HD3 -0.11 0.22 0.12 -0.04 1.68 1.87 1h3vA1 LYS 334 HE2 -0.17 -0.07 -0.06 -0.04 2.99 2.65 1h3vA1 LYS 334 HE3 -0.24 0.07 0.03 -0.04 2.99 2.81 1h3vA1 THR 335 H -0.01 0.20 0.20 -0.55 8.28 8.12 1h3vA1 THR 335 HA 0.08 0.39 1.09 -0.75 4.39 5.20 1h3vA1 THR 335 HB 0.03 -0.00 -0.07 -0.04 4.32 4.24 1h3vA1 THR 335 HG23 0.07 -0.03 -0.22 -0.04 1.22 1.00 1h3vA1 ILE 336 H 0.21 0.43 0.27 -0.55 8.25 8.61 1h3vA1 ILE 336 HA 0.16 0.10 0.63 -0.75 4.18 4.31 1h3vA1 ILE 336 HB 0.18 0.09 -0.15 -0.04 1.89 1.97 1h3vA1 ILE 336 HG12 0.37 -0.06 -0.25 -0.04 1.49 1.51 1h3vA1 ILE 336 HG13 0.65 0.08 -0.33 -0.04 1.21 1.57 1h3vA1 ILE 336 HG23 0.35 0.00 -0.12 -0.04 0.93 1.13 1h3vA1 ILE 336 HD13 0.25 0.01 -0.03 -0.04 0.88 1.08 1h3vA1 SER 337 H 0.13 0.33 0.18 -0.55 8.46 8.56 1h3vA1 SER 337 HA -0.51 0.09 0.48 -0.75 4.49 3.79 1h3vA1 SER 337 HB2 -0.25 0.25 -0.06 -0.04 3.95 3.84 1h3vA1 SER 337 HB3 -0.01 -0.17 -0.26 -0.04 3.93 3.45 1h3vA1 LYS 338 H -1.10 0.20 0.12 -0.55 8.42 7.09 1h3vA1 LYS 338 HA -0.32 -0.03 0.48 -0.75 4.32 3.69 1h3vA1 LYS 338 HB2 -1.21 -0.02 0.08 -0.04 1.87 0.68 1h3vA1 LYS 338 HB3 -0.57 0.01 0.21 -0.04 1.79 1.39 1h3vA1 LYS 338 HG2 -0.15 0.19 -0.17 -0.04 1.46 1.30 1h3vA1 LYS 338 HG3 -0.14 -0.14 0.09 -0.04 1.46 1.24 1h3vA1 LYS 338 HD2 -0.15 -0.08 0.16 -0.04 1.69 1.58 1h3vA1 LYS 338 HD3 -0.19 -0.02 0.11 -0.04 1.68 1.54 1h3vA1 LYS 338 HE2 -0.01 0.11 0.06 -0.04 2.99 3.12 1h3vA1 LYS 338 HE3 -0.02 -0.13 0.11 -0.04 2.99 2.91 1h3vA1 ALA 339 H -0.06 0.00 0.20 -0.55 8.40 8.00 1h3vA1 ALA 339 HA -0.00 0.02 0.41 -0.75 4.34 4.01 1h3vA1 ALA 339 HB3 -0.07 -0.00 0.11 -0.04 1.41 1.41 1h3vA1 LYS 340 H 0.07 0.06 0.17 -0.55 8.42 8.16 1h3vA1 LYS 340 HA 0.07 0.14 0.61 -0.75 4.32 4.39 1h3vA1 LYS 340 HB2 0.06 -0.05 0.18 -0.04 1.87 2.01 1h3vA1 LYS 340 HB3 0.04 -0.01 -0.03 -0.04 1.79 1.75 1h3vA1 LYS 340 HG2 -0.00 0.10 0.01 -0.04 1.46 1.52 1h3vA1 LYS 340 HG3 0.01 -0.01 0.04 -0.04 1.46 1.45 1h3vA1 LYS 340 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.63 1h3vA1 LYS 340 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1h3vA1 LYS 340 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 1h3vA1 LYS 340 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 1h3vA1 GLY 341 H 0.12 0.23 0.14 -0.55 8.43 8.37 1h3vA1 GLY 341 HA2 -0.04 -0.06 0.35 -0.51 4.01 3.75 1h3vA1 GLY 341 HA3 -0.14 0.15 0.47 -0.51 4.01 3.98 1h3vA1 GLN 342 H -0.09 0.06 0.10 -0.55 8.47 7.98 1h3vA1 GLN 342 HA 0.05 0.07 0.45 -0.75 4.36 4.17 1h3vA1 GLN 342 HB2 -0.05 -0.03 0.10 -0.04 2.15 2.13 1h3vA1 GLN 342 HB3 0.01 0.09 0.06 -0.04 2.02 2.14 1h3vA1 GLN 342 HG2 -0.03 -0.07 0.10 -0.04 2.40 2.36 1h3vA1 GLN 342 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.37 1h3vA1 GLN 342 HE21 0.01 0.03 -0.05 -0.04 6.97 6.92 1h3vA1 GLN 342 HE22 -0.00 -0.09 -0.04 -0.04 7.69 7.52 1h3vA1 PRO 343 HA 0.36 0.24 0.36 -0.51 4.44 4.88 1h3vA1 PRO 343 HB2 0.13 -0.06 0.05 -0.04 2.28 2.36 1h3vA1 PRO 343 HB3 0.17 -0.01 0.19 -0.04 2.02 2.33 1h3vA1 PRO 343 HG2 0.08 -0.00 0.11 -0.04 2.03 2.18 1h3vA1 PRO 343 HG3 0.12 0.10 0.16 -0.04 2.03 2.37 1h3vA1 PRO 343 HD2 0.08 0.02 0.22 -0.04 3.68 3.96 1h3vA1 PRO 343 HD3 0.09 0.13 0.28 -0.04 3.65 4.12 1h3vA1 ARG 344 H 0.35 0.76 0.44 -0.55 8.46 9.46 1h3vA1 ARG 344 HA 0.12 0.10 0.88 -0.75 4.34 4.69 1h3vA1 ARG 344 HB2 0.22 -0.22 0.01 -0.04 1.90 1.86 1h3vA1 ARG 344 HB3 0.11 0.16 -0.02 -0.04 1.80 2.00 1h3vA1 ARG 344 HG2 0.08 0.25 -0.67 -0.04 1.67 1.29 1h3vA1 ARG 344 HG3 0.09 -0.06 -0.24 -0.04 1.67 1.42 1h3vA1 ARG 344 HD2 0.04 0.00 -0.02 -0.04 3.22 3.20 1h3vA1 ARG 344 HD3 -0.01 -0.00 -0.11 -0.04 3.22 3.06 1h3vA1 GLU 345 H 0.10 0.09 0.14 -0.55 8.60 8.39 1h3vA1 GLU 345 HA 0.12 0.10 0.52 -0.75 4.29 4.27 1h3vA1 GLU 345 HB2 0.09 0.09 0.19 -0.04 2.09 2.42 1h3vA1 GLU 345 HB3 0.06 -0.10 0.19 -0.04 1.99 2.09 1h3vA1 GLU 345 HG2 0.02 0.21 -0.31 -0.04 2.34 2.22 1h3vA1 GLU 345 HG3 0.07 0.02 0.09 -0.04 2.34 2.48 1h3vA1 PRO 346 HA 0.05 0.26 0.23 -0.51 4.44 4.48 1h3vA1 PRO 346 HB2 -0.20 -0.04 -0.23 -0.04 2.28 1.78 1h3vA1 PRO 346 HB3 -0.21 -0.00 -0.12 -0.04 2.02 1.65 1h3vA1 PRO 346 HG2 -0.12 -0.04 -0.10 -0.04 2.03 1.73 1h3vA1 PRO 346 HG3 -0.33 -0.00 -0.14 -0.04 2.03 1.51 1h3vA1 PRO 346 HD2 0.03 0.06 0.03 -0.04 3.68 3.75 1h3vA1 PRO 346 HD3 -0.42 0.22 0.18 -0.04 3.65 3.60 1h3vA1 GLN 347 H -0.04 0.64 0.27 -0.55 8.47 8.79 1h3vA1 GLN 347 HA -0.24 0.13 0.83 -0.75 4.36 4.33 1h3vA1 GLN 347 HB2 -0.14 -0.08 0.15 -0.04 2.15 2.04 1h3vA1 GLN 347 HB3 -0.70 -0.02 -0.03 -0.04 2.02 1.23 1h3vA1 GLN 347 HG2 -0.03 0.02 -0.03 -0.04 2.40 2.32 1h3vA1 GLN 347 HG3 -0.00 0.15 -0.06 -0.04 2.39 2.44 1h3vA1 GLN 347 HE21 0.16 -0.05 -0.02 -0.04 6.97 7.01 1h3vA1 GLN 347 HE22 0.12 0.02 -0.02 -0.04 7.69 7.78 1h3vA1 VAL 348 H -0.36 0.21 0.08 -0.55 8.24 7.62 1h3vA1 VAL 348 HA -0.31 0.23 0.89 -0.75 4.13 4.19 1h3vA1 VAL 348 HB -0.21 -0.01 0.03 -0.04 2.12 1.88 1h3vA1 VAL 348 HG13 -0.23 -0.00 -0.24 -0.04 0.97 0.46 1h3vA1 VAL 348 HG23 -0.23 0.01 -0.24 -0.04 0.95 0.46 1h3vA1 TYR 349 H -0.15 0.51 0.24 -0.55 8.29 8.33 1h3vA1 TYR 349 HA -0.03 0.16 0.91 -0.75 4.56 4.85 1h3vA1 TYR 349 HB2 -0.05 -0.04 0.10 -0.04 3.06 3.02 1h3vA1 TYR 349 HB3 -0.01 0.04 -0.02 -0.04 2.98 2.94 1h3vA1 TYR 349 HD2 -0.03 0.02 -0.02 -0.04 7.15 7.08 1h3vA1 TYR 349 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.73 1h3vA1 THR 350 H 0.12 0.19 0.14 -0.55 8.28 8.18 1h3vA1 THR 350 HA 0.09 0.26 1.14 -0.75 4.39 5.12 1h3vA1 THR 350 HB 0.15 -0.00 -0.10 -0.04 4.32 4.33 1h3vA1 THR 350 HG23 -0.03 -0.02 -0.29 -0.04 1.22 0.84 1h3vA1 LEU 351 H 0.14 1.15 0.36 -0.55 8.37 9.47 1h3vA1 LEU 351 HA 0.07 0.23 1.01 -0.75 4.35 4.90 1h3vA1 LEU 351 HB2 0.12 -0.14 0.09 -0.04 1.64 1.67 1h3vA1 LEU 351 HB3 0.06 0.07 0.01 -0.04 1.64 1.74 1h3vA1 LEU 351 HG 0.11 -0.02 -0.34 -0.04 1.64 1.34 1h3vA1 LEU 351 HD13 0.19 -0.02 -0.10 -0.04 0.93 0.96 1h3vA1 LEU 351 HD23 0.05 0.04 -0.10 -0.04 0.89 0.84 1h3vA1 PRO 352 HA -0.32 0.06 0.52 -0.51 4.44 4.19 1h3vA1 PRO 352 HB2 0.03 0.10 0.02 -0.04 2.28 2.38 1h3vA1 PRO 352 HB3 0.18 0.01 0.04 -0.04 2.02 2.21 1h3vA1 PRO 352 HG2 0.03 -0.01 -0.05 -0.04 2.03 1.96 1h3vA1 PRO 352 HG3 0.11 0.05 0.04 -0.04 2.03 2.19 1h3vA1 PRO 352 HD2 0.04 0.05 0.26 -0.04 3.68 3.99 1h3vA1 PRO 352 HD3 0.09 0.24 0.14 -0.04 3.65 4.08 1h3vA1 PRO 353 HA -0.21 0.06 0.60 -0.51 4.44 4.38 1h3vA1 PRO 353 HB2 -0.27 0.04 -0.04 -0.04 2.28 1.97 1h3vA1 PRO 353 HB3 -0.43 -0.02 0.07 -0.04 2.02 1.59 1h3vA1 PRO 353 HG2 -0.47 0.03 0.05 -0.04 2.03 1.60 1h3vA1 PRO 353 HG3 -1.26 -0.01 -0.02 -0.04 2.03 0.70 1h3vA1 PRO 353 HD2 -1.18 0.07 0.15 -0.04 3.68 2.68 1h3vA1 PRO 353 HD3 -1.20 0.12 0.06 -0.04 3.65 2.59 1h3vA1 SER 354 H -0.09 0.09 0.16 -0.55 8.46 8.07 1h3vA1 SER 354 HA -0.03 0.11 0.38 -0.75 4.49 4.20 1h3vA1 SER 354 HB2 -0.03 0.11 0.11 -0.04 3.95 4.09 1h3vA1 SER 354 HB3 -0.04 -0.03 0.05 -0.04 3.93 3.87 1h3vA1 ARG 355 H -0.00 0.16 0.16 -0.55 8.46 8.22 1h3vA1 ARG 355 HA 0.02 0.15 0.39 -0.75 4.34 4.15 1h3vA1 ARG 355 HB2 0.01 0.01 0.21 -0.04 1.90 2.09 1h3vA1 ARG 355 HB3 0.01 -0.02 0.11 -0.04 1.80 1.85 1h3vA1 ARG 355 HG2 0.03 0.02 0.04 -0.04 1.67 1.72 1h3vA1 ARG 355 HG3 0.03 0.05 0.07 -0.04 1.67 1.78 1h3vA1 ARG 355 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 1h3vA1 ARG 355 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.18 1h3vA1 GLU 356 H -0.01 0.09 -0.08 -0.55 8.60 8.06 1h3vA1 GLU 356 HA -0.00 0.07 0.23 -0.75 4.29 3.83 1h3vA1 GLU 356 HB2 -0.01 -0.01 -0.04 -0.04 2.09 1.99 1h3vA1 GLU 356 HB3 -0.01 0.05 0.07 -0.04 1.99 2.06 1h3vA1 GLU 356 HG2 -0.00 0.05 0.04 -0.04 2.34 2.38 1h3vA1 GLU 356 HG3 -0.00 -0.08 0.07 -0.04 2.34 2.30 1h3vA1 GLU 357 H -0.03 0.50 -0.93 -0.55 8.60 7.60 1h3vA1 GLU 357 HA -0.03 0.14 0.72 -0.75 4.29 4.36 1h3vA1 GLU 357 HB2 -0.06 -0.10 0.01 -0.04 2.09 1.90 1h3vA1 GLU 357 HB3 -0.08 0.15 0.00 -0.04 1.99 2.01 1h3vA1 GLU 357 HG2 -0.08 0.02 0.13 -0.04 2.34 2.37 1h3vA1 GLU 357 HG3 -0.06 0.02 0.10 -0.04 2.34 2.36 1h3vA1 MET 358 H -0.01 0.85 0.08 -0.55 8.47 8.84 1h3vA1 MET 358 HA 0.00 0.06 0.52 -0.75 4.52 4.35 1h3vA1 MET 358 HB2 0.03 0.05 0.11 -0.04 2.15 2.30 1h3vA1 MET 358 HB3 0.06 -0.04 0.18 -0.04 2.03 2.18 1h3vA1 MET 358 HG2 0.00 0.18 0.04 -0.04 2.63 2.81 1h3vA1 MET 358 HG3 0.08 -0.04 0.03 -0.04 2.56 2.58 1h3vA1 MET 358 HE3 0.20 0.01 -0.04 -0.04 2.10 2.23 1h3vA1 THR 359 H -0.01 0.17 -0.81 -0.55 8.28 7.09 1h3vA1 THR 359 HA 0.01 0.13 0.62 -0.75 4.39 4.40 1h3vA1 THR 359 HB 0.00 -0.03 -0.03 -0.04 4.32 4.23 1h3vA1 THR 359 HG23 -0.01 0.04 -0.03 -0.04 1.22 1.18 1h3vA1 LYS 360 H 0.00 0.24 -0.55 -0.55 8.42 7.55 1h3vA1 LYS 360 HA -0.00 0.14 0.73 -0.75 4.32 4.44 1h3vA1 LYS 360 HB2 -0.02 0.20 0.02 -0.04 1.87 2.03 1h3vA1 LYS 360 HB3 -0.02 -0.18 0.19 -0.04 1.79 1.73 1h3vA1 LYS 360 HG2 -0.02 -0.10 -0.44 -0.04 1.46 0.86 1h3vA1 LYS 360 HG3 -0.03 0.00 0.00 -0.04 1.46 1.39 1h3vA1 LYS 360 HD2 -0.02 -0.08 0.06 -0.04 1.69 1.61 1h3vA1 LYS 360 HD3 -0.01 0.26 0.10 -0.04 1.68 1.99 1h3vA1 LYS 360 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.91 1h3vA1 LYS 360 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.88 1h3vA1 ASN 361 H -0.01 0.14 0.16 -0.55 8.53 8.28 1h3vA1 ASN 361 HA 0.01 0.17 0.71 -0.75 4.76 4.90 1h3vA1 ASN 361 HB2 -0.00 0.01 0.08 -0.04 2.88 2.93 1h3vA1 ASN 361 HB3 0.01 -0.03 0.07 -0.04 2.79 2.79 1h3vA1 ASN 361 HD21 0.00 0.03 -0.00 -0.04 7.03 7.02 1h3vA1 ASN 361 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71 1h3vA1 GLN 362 H -0.02 0.17 0.05 -0.55 8.47 8.13 1h3vA1 GLN 362 HA -0.01 0.06 0.83 -0.75 4.36 4.49 1h3vA1 GLN 362 HB2 -0.03 -0.02 0.02 -0.04 2.15 2.07 1h3vA1 GLN 362 HB3 -0.05 0.09 -0.20 -0.04 2.02 1.82 1h3vA1 GLN 362 HG2 -0.00 -0.00 -0.17 -0.04 2.40 2.18 1h3vA1 GLN 362 HG3 -0.01 -0.03 -0.18 -0.04 2.39 2.13 1h3vA1 GLN 362 HE21 -0.01 0.07 -0.06 -0.04 6.97 6.92 1h3vA1 GLN 362 HE22 -0.00 -0.11 -0.07 -0.04 7.69 7.47 1h3vA1 VAL 363 H -0.07 0.83 0.26 -0.55 8.24 8.71 1h3vA1 VAL 363 HA -0.13 0.22 0.93 -0.75 4.13 4.41 1h3vA1 VAL 363 HB -0.34 0.02 0.00 -0.04 2.12 1.75 1h3vA1 VAL 363 HG13 -0.08 0.01 -0.18 -0.04 0.97 0.68 1h3vA1 VAL 363 HG23 -0.18 0.01 -0.10 -0.04 0.95 0.64 1h3vA1 SER 364 H -0.22 0.15 0.14 -0.55 8.46 7.98 1h3vA1 SER 364 HA -0.25 0.38 1.06 -0.75 4.49 4.93 1h3vA1 SER 364 HB2 -0.14 -0.07 0.08 -0.04 3.95 3.79 1h3vA1 SER 364 HB3 -0.13 0.04 -0.12 -0.04 3.93 3.67 1h3vA1 LEU 365 H -0.43 0.84 0.36 -0.55 8.37 8.59 1h3vA1 LEU 365 HA -0.34 0.18 0.83 -0.75 4.35 4.26 1h3vA1 LEU 365 HB2 -0.76 -0.08 0.10 -0.04 1.64 0.86 1h3vA1 LEU 365 HB3 -0.17 0.03 -0.04 -0.04 1.64 1.41 1h3vA1 LEU 365 HG -0.64 -0.01 -0.15 -0.04 1.64 0.80 1h3vA1 LEU 365 HD13 -0.63 -0.01 -0.14 -0.04 0.93 0.11 1h3vA1 LEU 365 HD23 -1.14 0.02 -0.14 -0.04 0.89 -0.41 1h3vA1 THR 366 H 0.02 1.09 0.37 -0.55 8.28 9.21 1h3vA1 THR 366 HA 0.21 0.32 1.22 -0.75 4.39 5.39 1h3vA1 THR 366 HB 0.15 -0.10 0.07 -0.04 4.32 4.39 1h3vA1 THR 366 HG23 0.33 -0.01 -0.11 -0.04 1.22 1.39 1h3vA1 CYS 367 H 0.33 0.40 0.30 -0.55 8.50 8.99 1h3vA1 CYS 367 HA 0.04 0.27 0.92 -0.75 4.58 5.05 1h3vA1 CYS 367 HB2 -0.17 -0.00 -0.11 -0.04 2.97 2.64 1h3vA1 CYS 367 HB3 0.17 -0.04 0.20 -0.04 2.97 3.26 1h3vA1 LEU 368 H -0.01 0.79 0.30 -0.55 8.37 8.90 1h3vA1 LEU 368 HA -0.46 0.23 1.08 -0.75 4.35 4.44 1h3vA1 LEU 368 HB2 -0.37 -0.03 0.03 -0.04 1.64 1.22 1h3vA1 LEU 368 HB3 0.01 0.00 0.19 -0.04 1.64 1.79 1h3vA1 LEU 368 HG -0.03 -0.02 -0.28 -0.04 1.64 1.26 1h3vA1 LEU 368 HD13 -0.69 0.05 -0.05 -0.04 0.93 0.19 1h3vA1 LEU 368 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1h3vA1 VAL 369 H -0.08 0.50 0.17 -0.55 8.24 8.27 1h3vA1 VAL 369 HA -0.13 0.30 0.91 -0.75 4.13 4.45 1h3vA1 VAL 369 HB -0.04 -0.03 0.03 -0.04 2.12 2.03 1h3vA1 VAL 369 HG13 -0.36 -0.01 -0.27 -0.04 0.97 0.29 1h3vA1 VAL 369 HG23 -0.20 -0.01 -0.23 -0.04 0.95 0.47 1h3vA1 LYS 370 H -0.02 0.68 0.31 -0.55 8.42 8.83 1h3vA1 LYS 370 HA 0.31 0.22 1.28 -0.75 4.32 5.38 1h3vA1 LYS 370 HB2 0.08 -0.07 0.12 -0.04 1.87 1.97 1h3vA1 LYS 370 HB3 0.06 -0.02 -0.14 -0.04 1.79 1.65 1h3vA1 LYS 370 HG2 0.08 0.09 0.02 -0.04 1.46 1.61 1h3vA1 LYS 370 HG3 0.09 0.02 -0.26 -0.04 1.46 1.27 1h3vA1 LYS 370 HD2 0.13 -0.01 -0.06 -0.04 1.69 1.71 1h3vA1 LYS 370 HD3 0.29 0.00 -0.06 -0.04 1.68 1.88 1h3vA1 LYS 370 HE2 0.06 0.02 -0.06 -0.04 2.99 2.97 1h3vA1 LYS 370 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 1h3vA1 GLY 371 H 0.11 0.23 0.26 -0.55 8.43 8.48 1h3vA1 GLY 371 HA2 0.03 -0.08 0.34 -0.51 4.01 3.79 1h3vA1 GLY 371 HA3 0.07 0.03 0.38 -0.51 4.01 3.97 1h3vA1 PHE 372 H -0.22 0.22 -0.08 -0.55 8.34 7.71 1h3vA1 PHE 372 HA 0.00 0.36 0.82 -0.75 4.62 5.05 1h3vA1 PHE 372 HB2 -0.51 0.10 -0.00 -0.04 3.15 2.70 1h3vA1 PHE 372 HB3 -0.21 -0.06 -0.20 -0.04 3.06 2.55 1h3vA1 PHE 372 HD2 -0.02 0.13 -0.39 -0.04 7.28 6.97 1h3vA1 PHE 372 HE2 -0.01 0.14 -0.16 -0.04 7.38 7.31 1h3vA1 PHE 372 HZ -0.00 0.02 -0.20 -0.04 7.32 7.10 1h3vA1 TYR 373 H 0.34 0.44 0.29 -0.55 8.29 8.82 1h3vA1 TYR 373 HA 0.31 -0.02 0.39 -0.75 4.56 4.48 1h3vA1 TYR 373 HB2 0.10 -0.01 -0.21 -0.04 3.06 2.90 1h3vA1 TYR 373 HB3 0.13 0.05 -0.05 -0.04 2.98 3.06 1h3vA1 TYR 373 HD2 0.12 0.06 -0.33 -0.04 7.15 6.96 1h3vA1 TYR 373 HE2 0.11 0.09 -0.23 -0.04 6.85 6.78 1h3vA1 PRO 374 HA -1.25 0.14 0.27 -0.51 4.44 3.09 1h3vA1 PRO 374 HB2 -0.10 -0.12 0.10 -0.04 2.28 2.12 1h3vA1 PRO 374 HB3 -0.34 -0.01 0.17 -0.04 2.02 1.79 1h3vA1 PRO 374 HG2 -0.05 0.03 0.13 -0.04 2.03 2.11 1h3vA1 PRO 374 HG3 -0.07 0.24 0.02 -0.04 2.03 2.18 1h3vA1 PRO 374 HD2 0.02 0.00 0.25 -0.04 3.68 3.91 1h3vA1 PRO 374 HD3 0.17 0.19 0.51 -0.04 3.65 4.47 1h3vA1 SER 375 H -0.33 0.12 0.11 -0.55 8.46 7.81 1h3vA1 SER 375 HA 0.02 0.19 0.48 -0.75 4.49 4.43 1h3vA1 SER 375 HB2 -0.54 0.03 0.06 -0.04 3.95 3.46 1h3vA1 SER 375 HB3 -2.06 0.02 0.00 -0.04 3.93 1.85 1h3vA1 ASP 376 H -0.01 -0.05 -0.18 -0.55 8.40 7.61 1h3vA1 ASP 376 HA 0.01 0.03 0.42 -0.75 4.63 4.33 1h3vA1 ASP 376 HB2 0.02 -0.01 0.06 -0.04 2.71 2.75 1h3vA1 ASP 376 HB3 0.04 0.01 0.02 -0.04 2.70 2.73 1h3vA1 ILE 377 H -0.00 0.21 0.29 -0.55 8.25 8.21 1h3vA1 ILE 377 HA 0.00 0.13 0.41 -0.75 4.18 3.96 1h3vA1 ILE 377 HB -0.04 0.22 -0.50 -0.04 1.89 1.53 1h3vA1 ILE 377 HG12 -0.18 -0.10 0.07 -0.04 1.49 1.24 1h3vA1 ILE 377 HG13 0.05 0.05 0.11 -0.04 1.21 1.38 1h3vA1 ILE 377 HG23 -0.23 -0.02 -0.26 -0.04 0.93 0.38 1h3vA1 ILE 377 HD13 -0.86 -0.03 -0.19 -0.04 0.88 -0.24 1h3vA1 ALA 378 H -0.07 0.46 0.27 -0.55 8.40 8.52 1h3vA1 ALA 378 HA -0.02 0.15 0.76 -0.75 4.34 4.47 1h3vA1 ALA 378 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.35 1h3vA1 VAL 379 H -0.02 0.26 0.18 -0.55 8.24 8.12 1h3vA1 VAL 379 HA -0.17 0.47 1.09 -0.75 4.13 4.76 1h3vA1 VAL 379 HB -0.07 -0.04 -0.03 -0.04 2.12 1.95 1h3vA1 VAL 379 HG13 -0.29 -0.00 -0.17 -0.04 0.97 0.47 1h3vA1 VAL 379 HG23 -0.16 -0.01 -0.30 -0.04 0.95 0.44 1h3vA1 GLU 380 H -0.26 0.52 0.36 -0.55 8.60 8.68 1h3vA1 GLU 380 HA -0.18 0.16 0.79 -0.75 4.29 4.32 1h3vA1 GLU 380 HB2 0.01 -0.02 -0.06 -0.04 2.09 1.99 1h3vA1 GLU 380 HB3 0.12 0.02 0.12 -0.04 1.99 2.22 1h3vA1 GLU 380 HG2 0.08 0.17 -0.35 -0.04 2.34 2.20 1h3vA1 GLU 380 HG3 0.02 -0.02 -0.39 -0.04 2.34 1.90 1h3vA1 TRP 381 H 0.19 0.23 0.19 -0.55 7.97 8.04 1h3vA1 TRP 381 HA -0.04 0.36 1.15 -0.75 4.62 5.34 1h3vA1 TRP 381 HB2 0.01 -0.02 -0.09 -0.04 3.23 3.09 1h3vA1 TRP 381 HB3 0.09 0.00 -0.13 -0.04 3.23 3.16 1h3vA1 TRP 381 HD1 -1.13 -0.02 -0.37 -0.04 7.22 5.66 1h3vA1 TRP 381 HE1 -0.21 -0.04 -0.33 -0.04 10.20 9.57 1h3vA1 TRP 381 HE3 0.12 -0.01 -0.21 -0.04 7.59 7.45 1h3vA1 TRP 381 HZ2 -0.05 0.12 -0.18 -0.04 7.44 7.30 1h3vA1 TRP 381 HZ3 0.04 0.00 -0.25 -0.04 7.13 6.89 1h3vA1 TRP 381 HH2 -0.04 0.04 -0.48 -0.04 7.19 6.67 1h3vA1 GLU 382 H 0.35 0.31 0.27 -0.55 8.60 8.98 1h3vA1 GLU 382 HA 0.22 0.23 0.65 -0.75 4.29 4.63 1h3vA1 GLU 382 HB2 0.11 -0.10 -0.11 -0.04 2.09 1.95 1h3vA1 GLU 382 HB3 0.10 0.18 -0.12 -0.04 1.99 2.11 1h3vA1 GLU 382 HG2 0.13 0.03 -0.29 -0.04 2.34 2.17 1h3vA1 GLU 382 HG3 0.12 -0.14 -0.74 -0.04 2.34 1.53 1h3vA1 SER 383 H 0.10 0.64 0.20 -0.55 8.46 8.85 1h3vA1 SER 383 HA -0.13 0.34 0.93 -0.75 4.49 4.87 1h3vA1 SER 383 HB2 -0.30 -0.03 0.18 -0.04 3.95 3.76 1h3vA1 SER 383 HB3 -0.09 -0.04 -0.00 -0.04 3.93 3.76 1h3vA1 ASN 384 H -0.11 0.18 0.17 -0.55 8.53 8.23 1h3vA1 ASN 384 HA -0.02 0.03 0.33 -0.75 4.76 4.35 1h3vA1 ASN 384 HB2 -0.02 -0.01 0.22 -0.04 2.88 3.03 1h3vA1 ASN 384 HB3 -0.02 0.04 0.13 -0.04 2.79 2.90 1h3vA1 ASN 384 HD21 -0.07 0.02 0.08 -0.04 7.03 7.01 1h3vA1 ASN 384 HD22 -0.04 -0.00 0.07 -0.04 7.74 7.72 1h3vA1 GLY 385 H 0.02 0.07 0.05 -0.55 8.43 8.02 1h3vA1 GLY 385 HA2 0.04 -0.03 0.32 -0.51 4.01 3.83 1h3vA1 GLY 385 HA3 0.02 -0.03 0.33 -0.51 4.01 3.81 1h3vA1 GLN 386 H 0.03 0.09 -1.19 -0.55 8.47 6.85 1h3vA1 GLN 386 HA 0.04 0.13 0.77 -0.75 4.36 4.55 1h3vA1 GLN 386 HB2 0.02 0.08 0.02 -0.04 2.15 2.24 1h3vA1 GLN 386 HB3 0.04 -0.09 -0.04 -0.04 2.02 1.88 1h3vA1 GLN 386 HG2 0.05 0.06 -0.01 -0.04 2.40 2.46 1h3vA1 GLN 386 HG3 0.03 -0.02 0.06 -0.04 2.39 2.42 1h3vA1 GLN 386 HE21 0.02 -0.05 -0.00 -0.04 6.97 6.90 1h3vA1 GLN 386 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 1h3vA1 PRO 387 HA 0.15 0.25 0.51 -0.51 4.44 4.85 1h3vA1 PRO 387 HB2 0.09 -0.05 -0.01 -0.04 2.28 2.27 1h3vA1 PRO 387 HB3 0.13 0.04 0.16 -0.04 2.02 2.30 1h3vA1 PRO 387 HG2 0.06 0.01 0.07 -0.04 2.03 2.12 1h3vA1 PRO 387 HG3 0.08 0.08 0.07 -0.04 2.03 2.21 1h3vA1 PRO 387 HD2 0.06 0.05 0.15 -0.04 3.68 3.89 1h3vA1 PRO 387 HD3 0.05 0.19 0.26 -0.04 3.65 4.11 1h3vA1 GLU 388 H 0.24 0.37 0.21 -0.55 8.60 8.87 1h3vA1 GLU 388 HA 0.15 0.04 0.53 -0.75 4.29 4.26 1h3vA1 GLU 388 HB2 0.41 -0.01 -0.21 -0.04 2.09 2.23 1h3vA1 GLU 388 HB3 0.23 -0.06 -0.14 -0.04 1.99 1.98 1h3vA1 GLU 388 HG2 0.25 0.20 -0.75 -0.04 2.34 2.00 1h3vA1 GLU 388 HG3 0.40 -0.08 -0.40 -0.04 2.34 2.22 1h3vA1 ASN 389 H 0.05 0.06 0.14 -0.55 8.53 8.23 1h3vA1 ASN 389 HA -0.16 0.29 1.10 -0.75 4.76 5.24 1h3vA1 ASN 389 HB2 -0.03 -0.01 0.08 -0.04 2.88 2.87 1h3vA1 ASN 389 HB3 -0.09 0.04 0.10 -0.04 2.79 2.81 1h3vA1 ASN 389 HD21 0.02 0.03 -0.07 -0.04 7.03 6.97 1h3vA1 ASN 389 HD22 0.00 0.00 -0.02 -0.04 7.74 7.69 1h3vA1 ASN 390 H -0.01 -0.01 0.10 -0.55 8.53 8.06 1h3vA1 ASN 390 HA -0.10 0.17 0.56 -0.75 4.76 4.63 1h3vA1 ASN 390 HB2 -0.03 -0.07 0.20 -0.04 2.88 2.94 1h3vA1 ASN 390 HB3 -0.04 0.14 0.35 -0.04 2.79 3.20 1h3vA1 ASN 390 HD21 -0.04 -0.04 -0.00 -0.04 7.03 6.91 1h3vA1 ASN 390 HD22 -0.04 0.11 0.09 -0.04 7.74 7.86 1h3vA1 TYR 391 H -0.33 0.73 0.24 -0.55 8.29 8.38 1h3vA1 TYR 391 HA -0.16 0.31 0.87 -0.75 4.56 4.83 1h3vA1 TYR 391 HB2 -0.23 0.01 -0.23 -0.04 3.06 2.57 1h3vA1 TYR 391 HB3 -0.35 -0.11 -0.29 -0.04 2.98 2.19 1h3vA1 TYR 391 HD2 0.08 -0.07 -0.51 -0.04 7.15 6.61 1h3vA1 TYR 391 HE2 0.15 0.08 0.04 -0.04 6.85 7.08 1h3vA1 LYS 392 H 0.19 0.40 0.31 -0.55 8.42 8.77 1h3vA1 LYS 392 HA 0.15 0.17 0.82 -0.75 4.32 4.70 1h3vA1 LYS 392 HB2 0.06 -0.05 0.04 -0.04 1.87 1.88 1h3vA1 LYS 392 HB3 0.06 0.02 0.00 -0.04 1.79 1.84 1h3vA1 LYS 392 HG2 -0.01 -0.05 -0.48 -0.04 1.46 0.88 1h3vA1 LYS 392 HG3 0.00 -0.03 -0.08 -0.04 1.46 1.31 1h3vA1 LYS 392 HD2 0.01 -0.04 0.10 -0.04 1.69 1.72 1h3vA1 LYS 392 HD3 -0.04 0.34 0.24 -0.04 1.68 2.19 1h3vA1 LYS 392 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.86 1h3vA1 LYS 392 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1h3vA1 THR 393 H 0.15 0.24 0.15 -0.55 8.28 8.27 1h3vA1 THR 393 HA 0.17 0.23 1.38 -0.75 4.39 5.41 1h3vA1 THR 393 HB 0.13 0.01 0.11 -0.04 4.32 4.53 1h3vA1 THR 393 HG23 0.10 0.05 -0.10 -0.04 1.22 1.23 1h3vA1 THR 394 H 0.14 0.34 0.29 -0.55 8.28 8.50 1h3vA1 THR 394 HA 0.07 0.02 0.42 -0.75 4.39 4.14 1h3vA1 THR 394 HB 0.07 0.08 0.16 -0.04 4.32 4.59 1h3vA1 THR 394 HG23 0.11 0.01 0.10 -0.04 1.22 1.40 1h3vA1 PRO 395 HA 0.03 0.11 0.58 -0.51 4.44 4.65 1h3vA1 PRO 395 HB2 0.00 0.09 0.10 -0.04 2.28 2.44 1h3vA1 PRO 395 HB3 0.02 -0.02 0.17 -0.04 2.02 2.14 1h3vA1 PRO 395 HG2 0.01 0.06 0.05 -0.04 2.03 2.11 1h3vA1 PRO 395 HG3 0.02 -0.01 0.10 -0.04 2.03 2.09 1h3vA1 PRO 395 HD2 0.03 -0.00 0.26 -0.04 3.68 3.93 1h3vA1 PRO 395 HD3 0.03 0.11 0.22 -0.04 3.65 3.97 1h3vA1 PRO 396 HA 0.06 0.24 0.50 -0.51 4.44 4.74 1h3vA1 PRO 396 HB2 -0.27 -0.04 0.00 -0.04 2.28 1.92 1h3vA1 PRO 396 HB3 0.14 0.08 0.10 -0.04 2.02 2.30 1h3vA1 PRO 396 HG2 -0.16 -0.03 0.05 -0.04 2.03 1.85 1h3vA1 PRO 396 HG3 -0.18 0.04 0.06 -0.04 2.03 1.92 1h3vA1 PRO 396 HD2 -0.02 0.02 0.24 -0.04 3.68 3.88 1h3vA1 PRO 396 HD3 0.01 0.16 0.21 -0.04 3.65 3.99 1h3vA1 VAL 397 H -0.22 0.40 0.47 -0.55 8.24 8.33 1h3vA1 VAL 397 HA -0.05 0.18 1.00 -0.75 4.13 4.51 1h3vA1 VAL 397 HB -1.77 -0.08 0.02 -0.04 2.12 0.25 1h3vA1 VAL 397 HG13 -0.09 0.00 -0.17 -0.04 0.97 0.67 1h3vA1 VAL 397 HG23 -0.25 0.05 -0.11 -0.04 0.95 0.59 1h3vA1 LEU 398 H 0.03 0.15 0.13 -0.55 8.37 8.14 1h3vA1 LEU 398 HA -0.69 0.14 0.64 -0.75 4.35 3.68 1h3vA1 LEU 398 HB2 -0.05 -0.02 0.06 -0.04 1.64 1.59 1h3vA1 LEU 398 HB3 -0.03 -0.05 0.16 -0.04 1.64 1.68 1h3vA1 LEU 398 HG -0.11 0.05 -0.17 -0.04 1.64 1.37 1h3vA1 LEU 398 HD13 -0.47 0.00 -0.07 -0.04 0.93 0.35 1h3vA1 LEU 398 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 1h3vA1 ASP 399 H -0.24 0.87 0.38 -0.55 8.40 8.86 1h3vA1 ASP 399 HA 0.15 0.13 0.53 -0.75 4.63 4.69 1h3vA1 ASP 399 HB2 0.10 0.15 -0.12 -0.04 2.71 2.81 1h3vA1 ASP 399 HB3 -0.01 -0.28 0.02 -0.04 2.70 2.39 1h3vA1 SER 400 H 0.01 0.10 0.12 -0.55 8.46 8.14 1h3vA1 SER 400 HA -0.02 0.16 0.39 -0.75 4.49 4.27 1h3vA1 SER 400 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.93 1h3vA1 SER 400 HB3 -0.01 0.05 0.03 -0.04 3.93 3.95 1h3vA1 ASP 401 H -0.03 -0.02 -0.06 -0.55 8.40 7.74 1h3vA1 ASP 401 HA -0.04 0.09 0.37 -0.75 4.63 4.30 1h3vA1 ASP 401 HB2 -0.05 -0.13 -0.01 -0.04 2.71 2.47 1h3vA1 ASP 401 HB3 -0.04 0.09 -0.01 -0.04 2.70 2.70 1h3vA1 GLY 402 H -0.10 -0.47 -0.03 -0.55 8.43 7.27 1h3vA1 GLY 402 HA2 -0.15 0.10 0.17 -0.51 4.01 3.63 1h3vA1 GLY 402 HA3 -0.11 0.16 0.64 -0.51 4.01 4.19 1h3vA1 SER 403 H -0.12 -0.55 0.11 -0.55 8.46 7.35 1h3vA1 SER 403 HA -0.00 0.29 0.54 -0.75 4.49 4.57 1h3vA1 SER 403 HB2 -0.03 -0.02 0.01 -0.04 3.95 3.86 1h3vA1 SER 403 HB3 -0.02 0.09 -0.09 -0.04 3.93 3.87 1h3vA1 PHE 404 H -0.23 0.52 0.27 -0.55 8.34 8.34 1h3vA1 PHE 404 HA -0.20 0.34 1.16 -0.75 4.62 5.17 1h3vA1 PHE 404 HB2 -1.23 0.15 0.03 -0.04 3.15 2.05 1h3vA1 PHE 404 HB3 -0.67 -0.08 0.16 -0.04 3.06 2.42 1h3vA1 PHE 404 HD2 -0.16 0.06 -0.45 -0.04 7.28 6.69 1h3vA1 PHE 404 HE2 -0.06 -0.02 -0.14 -0.04 7.38 7.12 1h3vA1 PHE 404 HZ 0.00 -0.01 -0.07 -0.04 7.32 7.20 1h3vA1 PHE 405 H -0.18 0.29 0.46 -0.55 8.34 8.36 1h3vA1 PHE 405 HA 0.28 0.28 0.61 -0.75 4.62 5.03 1h3vA1 PHE 405 HB2 0.08 0.04 0.25 -0.04 3.15 3.48 1h3vA1 PHE 405 HB3 0.01 -0.05 -0.11 -0.04 3.06 2.87 1h3vA1 PHE 405 HD2 0.12 -0.00 -0.22 -0.04 7.28 7.13 1h3vA1 PHE 405 HE2 0.18 0.01 -0.18 -0.04 7.38 7.35 1h3vA1 PHE 405 HZ 0.10 0.00 -0.10 -0.04 7.32 7.28 1h3vA1 LEU 406 H 0.44 0.53 0.36 -0.55 8.37 9.14 1h3vA1 LEU 406 HA 0.25 0.06 0.37 -0.75 4.35 4.28 1h3vA1 LEU 406 HB2 0.16 0.06 0.05 -0.04 1.64 1.87 1h3vA1 LEU 406 HB3 0.15 0.18 -0.06 -0.04 1.64 1.88 1h3vA1 LEU 406 HG 0.26 -0.05 -0.27 -0.04 1.64 1.53 1h3vA1 LEU 406 HD13 0.04 -0.03 -0.41 -0.04 0.93 0.49 1h3vA1 LEU 406 HD23 0.08 0.04 -0.18 -0.04 0.89 0.79 1h3vA1 TYR 407 H 0.34 0.27 0.25 -0.55 8.29 8.60 1h3vA1 TYR 407 HA 0.15 0.37 1.09 -0.75 4.56 5.41 1h3vA1 TYR 407 HB2 0.14 -0.05 0.06 -0.04 3.06 3.16 1h3vA1 TYR 407 HB3 0.12 0.01 -0.03 -0.04 2.98 3.05 1h3vA1 TYR 407 HD2 0.22 -0.07 -0.24 -0.04 7.15 7.02 1h3vA1 TYR 407 HE2 0.10 -0.01 -0.10 -0.04 6.85 6.80 1h3vA1 SER 408 H 0.25 0.45 0.37 -0.55 8.46 8.99 1h3vA1 SER 408 HA 0.23 0.28 1.14 -0.75 4.49 5.38 1h3vA1 SER 408 HB2 0.14 0.01 -0.10 -0.04 3.95 3.96 1h3vA1 SER 408 HB3 0.43 -0.06 0.05 -0.04 3.93 4.31 1h3vA1 LYS 409 H 0.15 0.72 0.33 -0.55 8.42 9.07 1h3vA1 LYS 409 HA -0.01 0.37 1.19 -0.75 4.32 5.11 1h3vA1 LYS 409 HB2 0.03 -0.02 -0.06 -0.04 1.87 1.78 1h3vA1 LYS 409 HB3 0.03 -0.02 0.15 -0.04 1.79 1.90 1h3vA1 LYS 409 HG2 -0.09 -0.05 -0.37 -0.04 1.46 0.91 1h3vA1 LYS 409 HG3 -0.12 0.06 -0.20 -0.04 1.46 1.15 1h3vA1 LYS 409 HD2 -0.07 -0.02 -0.14 -0.04 1.69 1.42 1h3vA1 LYS 409 HD3 -0.04 0.00 -0.11 -0.04 1.68 1.49 1h3vA1 LYS 409 HE2 -0.03 -0.00 -0.08 -0.04 2.99 2.84 1h3vA1 LYS 409 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 1h3vA1 LEU 410 H -0.61 0.72 0.30 -0.55 8.37 8.24 1h3vA1 LEU 410 HA -0.43 0.18 0.92 -0.75 4.35 4.27 1h3vA1 LEU 410 HB2 -2.75 -0.01 -0.09 -0.04 1.64 -1.25 1h3vA1 LEU 410 HB3 -1.33 -0.06 0.08 -0.04 1.64 0.29 1h3vA1 LEU 410 HG -0.40 0.04 -0.33 -0.04 1.64 0.90 1h3vA1 LEU 410 HD13 -0.21 0.02 -0.27 -0.04 0.93 0.43 1h3vA1 LEU 410 HD23 -0.25 -0.02 -0.20 -0.04 0.89 0.38 1h3vA1 THR 411 H -0.18 0.83 0.36 -0.55 8.28 8.73 1h3vA1 THR 411 HA -0.19 0.36 1.00 -0.75 4.39 4.81 1h3vA1 THR 411 HB -0.08 -0.07 0.13 -0.04 4.32 4.26 1h3vA1 THR 411 HG23 -0.08 -0.03 -0.18 -0.04 1.22 0.88 1h3vA1 VAL 412 H -0.17 0.68 0.29 -0.55 8.24 8.49 1h3vA1 VAL 412 HA -0.01 0.16 0.99 -0.75 4.13 4.52 1h3vA1 VAL 412 HB 0.13 -0.03 -0.06 -0.04 2.12 2.12 1h3vA1 VAL 412 HG13 -0.03 0.00 -0.31 -0.04 0.97 0.59 1h3vA1 VAL 412 HG23 -0.24 0.02 -0.15 -0.04 0.95 0.53 1h3vA1 ASP 413 H 0.05 0.15 0.19 -0.55 8.40 8.24 1h3vA1 ASP 413 HA 0.03 0.25 0.70 -0.75 4.63 4.85 1h3vA1 ASP 413 HB2 0.07 -0.16 0.22 -0.04 2.71 2.80 1h3vA1 ASP 413 HB3 0.04 0.09 0.19 -0.04 2.70 2.98 1h3vA1 LYS 414 H 0.04 0.55 0.12 -0.55 8.42 8.58 1h3vA1 LYS 414 HA 0.16 0.03 0.26 -0.75 4.32 4.01 1h3vA1 LYS 414 HB2 0.05 0.04 -0.10 -0.04 1.87 1.82 1h3vA1 LYS 414 HB3 0.06 0.01 0.06 -0.04 1.79 1.89 1h3vA1 LYS 414 HG2 0.13 -0.04 -0.08 -0.04 1.46 1.43 1h3vA1 LYS 414 HG3 0.16 -0.05 0.05 -0.04 1.46 1.59 1h3vA1 LYS 414 HD2 0.08 -0.01 0.09 -0.04 1.69 1.81 1h3vA1 LYS 414 HD3 0.04 -0.01 0.04 -0.04 1.68 1.72 1h3vA1 LYS 414 HE2 0.04 -0.00 0.06 -0.04 2.99 3.05 1h3vA1 LYS 414 HE3 0.05 -0.11 -0.01 -0.04 2.99 2.88 1h3vA1 SER 415 H 0.08 0.06 -0.48 -0.55 8.46 7.57 1h3vA1 SER 415 HA 0.07 0.12 0.42 -0.75 4.49 4.35 1h3vA1 SER 415 HB2 0.05 0.05 0.01 -0.04 3.95 4.02 1h3vA1 SER 415 HB3 0.05 0.03 0.08 -0.04 3.93 4.05 1h3vA1 ARG 416 H 0.12 0.13 0.02 -0.55 8.46 8.17 1h3vA1 ARG 416 HA 0.10 0.03 0.33 -0.75 4.34 4.05 1h3vA1 ARG 416 HB2 0.25 0.07 0.06 -0.04 1.90 2.24 1h3vA1 ARG 416 HB3 0.30 0.03 -0.05 -0.04 1.80 2.03 1h3vA1 ARG 416 HG2 0.09 0.03 0.06 -0.04 1.67 1.81 1h3vA1 ARG 416 HG3 0.10 -0.06 0.12 -0.04 1.67 1.80 1h3vA1 ARG 416 HD2 0.09 0.01 0.05 -0.04 3.22 3.34 1h3vA1 ARG 416 HD3 0.14 -0.10 0.08 -0.04 3.22 3.30 1h3vA1 TRP 417 H 0.35 0.30 -0.40 -0.55 7.97 7.67 1h3vA1 TRP 417 HA 0.21 0.06 0.28 -0.75 4.62 4.42 1h3vA1 TRP 417 HB2 -0.03 -0.05 -0.07 -0.04 3.23 3.03 1h3vA1 TRP 417 HB3 0.02 0.11 0.03 -0.04 3.23 3.34 1h3vA1 TRP 417 HD1 0.01 0.03 -0.10 -0.04 7.22 7.12 1h3vA1 TRP 417 HE1 0.02 0.01 -0.04 -0.04 10.20 10.15 1h3vA1 TRP 417 HE3 -0.08 -0.02 -0.09 -0.04 7.59 7.37 1h3vA1 TRP 417 HZ2 0.04 0.04 -0.10 -0.04 7.44 7.38 1h3vA1 TRP 417 HZ3 0.10 0.04 -0.27 -0.04 7.13 6.96 1h3vA1 TRP 417 HH2 0.08 -0.02 -0.25 -0.04 7.19 6.96 1h3vA1 GLN 418 H 0.16 0.53 -0.18 -0.55 8.47 8.44 1h3vA1 GLN 418 HA -0.24 0.02 0.56 -0.75 4.36 3.96 1h3vA1 GLN 418 HB2 0.08 0.18 0.27 -0.04 2.15 2.65 1h3vA1 GLN 418 HB3 0.01 -0.08 0.06 -0.04 2.02 1.97 1h3vA1 GLN 418 HG2 0.03 -0.04 0.08 -0.04 2.40 2.43 1h3vA1 GLN 418 HG3 0.16 -0.04 0.02 -0.04 2.39 2.49 1h3vA1 GLN 418 HE21 0.08 0.01 0.02 -0.04 6.97 7.04 1h3vA1 GLN 418 HE22 0.11 -0.02 0.02 -0.04 7.69 7.76 1h3vA1 GLN 419 H -0.00 0.52 -0.12 -0.55 8.47 8.32 1h3vA1 GLN 419 HA -0.03 0.05 0.51 -0.75 4.36 4.13 1h3vA1 GLN 419 HB2 0.00 0.02 0.09 -0.04 2.15 2.23 1h3vA1 GLN 419 HB3 -0.02 -0.04 0.16 -0.04 2.02 2.08 1h3vA1 GLN 419 HG2 0.00 0.00 -0.03 -0.04 2.40 2.33 1h3vA1 GLN 419 HG3 0.03 0.07 -0.29 -0.04 2.39 2.16 1h3vA1 GLN 419 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 1h3vA1 GLN 419 HE22 0.02 -0.01 -0.07 -0.04 7.69 7.59 1h3vA1 GLY 420 H -0.21 0.20 -0.88 -0.55 8.43 7.00 1h3vA1 GLY 420 HA2 -0.26 0.03 0.26 -0.51 4.01 3.53 1h3vA1 GLY 420 HA3 -0.12 0.03 0.45 -0.51 4.01 3.86 1h3vA1 ASN 421 H -0.07 0.16 -0.34 -0.55 8.53 7.73 1h3vA1 ASN 421 HA -0.12 -0.04 0.35 -0.75 4.76 4.20 1h3vA1 ASN 421 HB2 0.09 0.09 -0.07 -0.04 2.88 2.95 1h3vA1 ASN 421 HB3 -0.38 -0.04 -0.06 -0.04 2.79 2.27 1h3vA1 ASN 421 HD21 -0.05 -0.02 0.01 -0.04 7.03 6.93 1h3vA1 ASN 421 HD22 -0.09 0.00 0.03 -0.04 7.74 7.64 1h3vA1 VAL 422 H -0.18 0.03 0.23 -0.55 8.24 7.77 1h3vA1 VAL 422 HA 0.13 0.42 1.03 -0.75 4.13 4.95 1h3vA1 VAL 422 HB -0.04 -0.13 0.14 -0.04 2.12 2.04 1h3vA1 VAL 422 HG13 0.07 0.01 -0.09 -0.04 0.97 0.92 1h3vA1 VAL 422 HG23 -0.02 0.02 -0.00 -0.04 0.95 0.90 1h3vA1 PHE 423 H 0.53 0.53 0.39 -0.55 8.34 9.23 1h3vA1 PHE 423 HA 0.19 0.27 1.12 -0.75 4.62 5.45 1h3vA1 PHE 423 HB2 0.47 -0.05 -0.05 -0.04 3.15 3.48 1h3vA1 PHE 423 HB3 0.46 -0.03 0.02 -0.04 3.06 3.47 1h3vA1 PHE 423 HD2 0.27 0.11 -0.14 -0.04 7.28 7.48 1h3vA1 PHE 423 HE2 0.20 0.09 -0.21 -0.04 7.38 7.41 1h3vA1 PHE 423 HZ 0.19 -0.09 -0.30 -0.04 7.32 7.08 1h3vA1 SER 424 H 0.36 0.49 0.33 -0.55 8.46 9.09 1h3vA1 SER 424 HA 0.02 0.29 0.88 -0.75 4.49 4.92 1h3vA1 SER 424 HB2 0.04 -0.06 -0.11 -0.04 3.95 3.78 1h3vA1 SER 424 HB3 -0.04 -0.01 -0.20 -0.04 3.93 3.63 1h3vA1 CYS 425 H -0.53 0.34 0.22 -0.55 8.50 7.98 1h3vA1 CYS 425 HA -0.96 0.31 1.14 -0.75 4.58 4.31 1h3vA1 CYS 425 HB2 -1.09 0.05 -0.02 -0.04 2.97 1.87 1h3vA1 CYS 425 HB3 -2.80 -0.05 -0.03 -0.04 2.97 0.05 1h3vA1 SER 426 H -0.40 0.75 0.33 -0.55 8.46 8.60 1h3vA1 SER 426 HA -0.49 0.22 0.88 -0.75 4.49 4.35 1h3vA1 SER 426 HB2 -0.10 -0.09 0.01 -0.04 3.95 3.73 1h3vA1 SER 426 HB3 -0.34 0.04 -0.09 -0.04 3.93 3.51 1h3vA1 VAL 427 H -0.50 0.69 0.31 -0.55 8.24 8.19 1h3vA1 VAL 427 HA -0.23 0.33 1.17 -0.75 4.13 4.64 1h3vA1 VAL 427 HB -0.25 -0.06 0.04 -0.04 2.12 1.81 1h3vA1 VAL 427 HG13 -0.24 0.00 -0.25 -0.04 0.97 0.44 1h3vA1 VAL 427 HG23 -0.29 0.00 -0.27 -0.04 0.95 0.35 1h3vA1 MET 428 H -0.09 0.62 0.26 -0.55 8.47 8.71 1h3vA1 MET 428 HA 0.07 0.27 0.91 -0.75 4.52 5.02 1h3vA1 MET 428 HB2 0.03 -0.14 0.10 -0.04 2.15 2.10 1h3vA1 MET 428 HB3 0.08 0.12 0.01 -0.04 2.03 2.20 1h3vA1 MET 428 HG2 0.37 0.07 -0.16 -0.04 2.63 2.86 1h3vA1 MET 428 HG3 0.12 -0.06 -0.22 -0.04 2.56 2.35 1h3vA1 MET 428 HE3 0.10 0.09 -0.06 -0.04 2.10 2.19 1h3vA1 HIS 429 H 0.09 0.29 -0.11 -0.55 8.41 8.14 1h3vA1 HIS 429 HA -0.08 0.15 0.67 -0.75 4.63 4.62 1h3vA1 HIS 429 HB2 -0.14 0.03 -0.35 -0.04 3.26 2.76 1h3vA1 HIS 429 HB3 -0.04 -0.04 -0.20 -0.04 3.20 2.88 1h3vA1 HIS 429 HD2 -0.09 0.20 0.11 -0.04 6.97 7.14 1h3vA1 HIS 429 HE1 0.15 0.20 -0.03 -0.04 7.75 8.03 1h3vA1 GLU 430 H -0.76 0.20 0.10 -0.55 8.60 7.59 1h3vA1 GLU 430 HA -0.82 0.11 0.45 -0.75 4.29 3.28 1h3vA1 GLU 430 HB2 -0.29 0.02 0.12 -0.04 2.09 1.91 1h3vA1 GLU 430 HB3 -0.45 -0.02 0.20 -0.04 1.99 1.67 1h3vA1 GLU 430 HG2 -0.03 0.06 -0.45 -0.04 2.34 1.87 1h3vA1 GLU 430 HG3 -0.04 -0.00 0.00 -0.04 2.34 2.26 1h3vA1 ALA 431 H -0.12 0.09 -0.11 -0.55 8.40 7.72 1h3vA1 ALA 431 HA 0.14 0.16 0.46 -0.75 4.34 4.35 1h3vA1 ALA 431 HB3 0.29 0.02 -0.07 -0.04 1.41 1.60 1h3vA1 LEU 432 H 0.20 0.42 -0.76 -0.55 8.37 7.69 1h3vA1 LEU 432 HA 0.13 0.12 0.76 -0.75 4.35 4.61 1h3vA1 LEU 432 HB2 0.17 0.21 0.02 -0.04 1.64 2.01 1h3vA1 LEU 432 HB3 0.13 -0.20 -0.01 -0.04 1.64 1.53 1h3vA1 LEU 432 HG 0.12 -0.02 -0.25 -0.04 1.64 1.46 1h3vA1 LEU 432 HD13 0.01 -0.10 -0.21 -0.04 0.93 0.59 1h3vA1 LEU 432 HD23 0.01 0.02 -0.05 -0.04 0.89 0.82 1h3vA1 HIS 433 H 0.19 0.07 0.07 -0.55 8.41 8.19 1h3vA1 HIS 433 HA 0.05 0.14 0.45 -0.75 4.63 4.51 1h3vA1 HIS 433 HB2 0.04 0.04 0.17 -0.04 3.26 3.46 1h3vA1 HIS 433 HB3 0.05 0.03 0.17 -0.04 3.20 3.40 1h3vA1 HIS 433 HD2 0.01 0.06 0.06 -0.04 6.97 7.06 1h3vA1 HIS 433 HE1 -0.00 0.01 0.05 -0.04 7.75 7.77 1h3vA1 ASN 434 H -0.57 0.10 0.12 -0.55 8.53 7.64 1h3vA1 ASN 434 HA -0.33 0.06 0.23 -0.75 4.76 3.96 1h3vA1 ASN 434 HB2 -0.03 0.05 0.04 -0.04 2.88 2.90 1h3vA1 ASN 434 HB3 -0.15 0.02 0.19 -0.04 2.79 2.81 1h3vA1 ASN 434 HD21 -0.43 -0.01 0.06 -0.04 7.03 6.62 1h3vA1 ASN 434 HD22 -0.38 0.05 0.08 -0.04 7.74 7.45 1h3vA1 HIS 435 H 0.15 2.28 0.19 -0.55 8.41 10.49 1h3vA1 HIS 435 HA 0.06 0.32 0.39 -0.75 4.63 4.65 1h3vA1 HIS 435 HB2 0.02 0.28 0.22 -0.04 3.26 3.75 1h3vA1 HIS 435 HB3 0.04 -0.19 0.19 -0.04 3.20 3.20 1h3vA1 HIS 435 HD2 0.03 0.38 0.27 -0.04 6.97 7.60 1h3vA1 HIS 435 HE1 0.04 -0.07 0.02 -0.04 7.75 7.69 1h3vA1 TYR 436 H 0.19 0.01 -0.33 -0.55 8.29 7.62 1h3vA1 TYR 436 HA 0.01 0.42 0.70 -0.75 4.56 4.94 1h3vA1 TYR 436 HB2 0.02 0.26 -0.09 -0.04 3.06 3.22 1h3vA1 TYR 436 HB3 0.02 -0.04 -0.40 -0.04 2.98 2.51 1h3vA1 TYR 436 HD2 -0.01 -0.02 -0.33 -0.04 7.15 6.74 1h3vA1 TYR 436 HE2 -0.02 -0.04 -0.21 -0.04 6.85 6.53 1h3vA1 THR 437 H -0.34 0.61 0.33 -0.55 8.28 8.34 1h3vA1 THR 437 HA -0.03 0.15 0.89 -0.75 4.39 4.64 1h3vA1 THR 437 HB -0.04 -0.04 -0.05 -0.04 4.32 4.14 1h3vA1 THR 437 HG23 -0.19 0.03 -0.10 -0.04 1.22 0.92 1h3vA1 GLN 438 H -0.10 0.21 0.17 -0.55 8.47 8.21 1h3vA1 GLN 438 HA -0.29 0.32 1.05 -0.75 4.36 4.68 1h3vA1 GLN 438 HB2 -0.00 -0.04 0.01 -0.04 2.15 2.08 1h3vA1 GLN 438 HB3 -0.05 0.02 -0.20 -0.04 2.02 1.74 1h3vA1 GLN 438 HG2 -0.21 0.05 -0.17 -0.04 2.40 2.03 1h3vA1 GLN 438 HG3 0.00 -0.03 -0.33 -0.04 2.39 1.99 1h3vA1 GLN 438 HE21 0.10 -0.01 -0.13 -0.04 6.97 6.89 1h3vA1 GLN 438 HE22 0.12 -0.02 -0.12 -0.04 7.69 7.64 1h3vA1 LYS 439 H -0.21 0.55 0.22 -0.55 8.42 8.43 1h3vA1 LYS 439 HA -0.05 0.16 0.95 -0.75 4.32 4.62 1h3vA1 LYS 439 HB2 -0.18 -0.05 0.00 -0.04 1.87 1.61 1h3vA1 LYS 439 HB3 -0.05 0.04 -0.04 -0.04 1.79 1.70 1h3vA1 LYS 439 HG2 -0.16 -0.07 -0.33 -0.04 1.46 0.86 1h3vA1 LYS 439 HG3 -0.12 0.10 -0.22 -0.04 1.46 1.18 1h3vA1 LYS 439 HD2 -0.03 -0.01 0.07 -0.04 1.69 1.69 1h3vA1 LYS 439 HD3 -0.06 0.21 0.19 -0.04 1.68 1.99 1h3vA1 LYS 439 HE2 -0.10 -0.09 -0.12 -0.04 2.99 2.64 1h3vA1 LYS 439 HE3 -0.09 0.06 0.04 -0.04 2.99 2.96 1h3vA1 SER 440 H 0.02 0.14 0.17 -0.55 8.46 8.24 1h3vA1 SER 440 HA 0.08 0.34 1.15 -0.75 4.49 5.32 1h3vA1 SER 440 HB2 0.06 -0.03 0.06 -0.04 3.95 3.99 1h3vA1 SER 440 HB3 0.09 0.05 0.04 -0.04 3.93 4.07 1h3vA1 LEU 441 H 0.28 0.63 0.36 -0.55 8.37 9.09 1h3vA1 LEU 441 HA 0.26 0.17 0.89 -0.75 4.35 4.91 1h3vA1 LEU 441 HB2 0.44 -0.04 -0.09 -0.04 1.64 1.90 1h3vA1 LEU 441 HB3 0.55 -0.01 -0.12 -0.04 1.64 2.03 1h3vA1 LEU 441 HG 0.23 -0.01 -0.21 -0.04 1.64 1.60 1h3vA1 LEU 441 HD13 0.21 0.01 -0.22 -0.04 0.93 0.89 1h3vA1 LEU 441 HD23 0.28 0.02 -0.12 -0.04 0.89 1.03 1h3vA1 SER 442 H 0.32 0.27 0.16 -0.55 8.46 8.66 1h3vA1 SER 442 HA -0.12 0.14 0.57 -0.75 4.49 4.32 1h3vA1 SER 442 HB2 0.04 -0.10 -0.08 -0.04 3.95 3.76 1h3vA1 SER 442 HB3 -0.09 0.21 0.03 -0.04 3.93 4.05 1h3vA1 LEU 443 H -0.95 0.20 0.14 -0.55 8.37 7.22 1h3vA1 LEU 443 HA 0.04 0.09 0.63 -0.75 4.35 4.36 1h3vA1 LEU 443 HB2 -0.83 -0.04 0.08 -0.04 1.64 0.80 1h3vA1 LEU 443 HB3 -0.70 0.08 0.07 -0.04 1.64 1.05 1h3vA1 LEU 443 HG -0.08 -0.02 0.09 -0.04 1.64 1.59 1h3vA1 LEU 443 HD13 0.22 0.02 0.09 -0.04 0.93 1.22 1h3vA1 LEU 443 HD23 0.07 -0.00 0.00 -0.04 0.89 0.92 1h3vA1 SER 444 H -0.02 0.18 0.07 -0.55 8.46 8.14 1h3vA1 SER 444 HA -0.06 0.00 0.14 -0.75 4.49 3.81