============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 5 1.000 8.517 11.660 106.773 -99.200 -91.000 PHE 28 1.000 5.829 32.512 115.588 -99.200 -91.000 HIS 29 0.900 3.834 25.090 117.875 -99.200 -91.000 HIS 30 0.900 10.346 25.768 117.763 -99.200 -91.000 PHE 44 1.000 1.452 18.500 108.649 -99.200 -91.000 HIS 47 0.900 0.745 20.144 121.760 -99.200 -91.000 TYR 58 0.840 15.021 19.294 96.534 -99.200 -91.000 HIS 63 0.900 0.361 15.327 98.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1utfP1 THR 205 HA 0.03 -0.02 0.20 -0.75 4.39 3.85 1utfP1 THR 205 HB 0.01 0.02 0.07 -0.04 4.32 4.38 1utfP1 THR 205 HG23 0.01 -0.01 0.05 -0.04 1.22 1.24 1utfP1 ASN 206 H 0.03 0.20 0.08 -0.55 8.53 8.29 1utfP1 ASN 206 HA 0.05 0.20 0.81 -0.75 4.76 5.06 1utfP1 ASN 206 HB2 0.03 -0.02 0.07 -0.04 2.88 2.91 1utfP1 ASN 206 HB3 0.04 -0.02 0.08 -0.04 2.79 2.84 1utfP1 ASN 206 HD21 0.05 -0.04 0.04 -0.04 7.03 7.04 1utfP1 ASN 206 HD22 0.07 0.11 0.16 -0.04 7.74 8.03 1utfP1 SER 207 H 0.07 0.08 -0.26 -0.55 8.46 7.81 1utfP1 SER 207 HA 0.09 -0.01 0.42 -0.75 4.49 4.24 1utfP1 SER 207 HB2 0.14 0.18 0.04 -0.04 3.95 4.27 1utfP1 SER 207 HB3 0.16 -0.10 0.11 -0.04 3.93 4.06 1utfP1 ASP 208 H 0.14 0.04 0.17 -0.55 8.40 8.20 1utfP1 ASP 208 HA 0.08 0.09 0.52 -0.75 4.63 4.57 1utfP1 ASP 208 HB2 0.28 -0.03 0.12 -0.04 2.71 3.03 1utfP1 ASP 208 HB3 0.11 0.03 -0.01 -0.04 2.70 2.78 1utfP1 PHE 209 H -0.28 0.19 0.22 -0.55 8.34 7.92 1utfP1 PHE 209 HA -0.16 0.17 0.90 -0.75 4.62 4.77 1utfP1 PHE 209 HB2 -0.07 -0.02 -0.26 -0.04 3.15 2.76 1utfP1 PHE 209 HB3 -0.04 0.08 -0.27 -0.04 3.06 2.79 1utfP1 PHE 209 HD2 -0.02 0.08 -0.26 -0.04 7.28 7.03 1utfP1 PHE 209 HE2 -0.01 0.00 -0.10 -0.04 7.38 7.22 1utfP1 PHE 209 HZ -0.01 -0.00 -0.08 -0.04 7.32 7.19 1utfP1 VAL 210 H -0.00 0.76 0.31 -0.55 8.24 8.76 1utfP1 VAL 210 HA -0.15 0.25 1.07 -0.75 4.13 4.54 1utfP1 VAL 210 HB -0.08 0.05 0.07 -0.04 2.12 2.11 1utfP1 VAL 210 HG13 -0.21 -0.00 -0.17 -0.04 0.97 0.55 1utfP1 VAL 210 HG23 -0.08 0.01 -0.15 -0.04 0.95 0.69 1utfP1 VAL 211 H -0.02 0.65 0.38 -0.55 8.24 8.70 1utfP1 VAL 211 HA 0.09 0.25 1.11 -0.75 4.13 4.82 1utfP1 VAL 211 HB 0.06 -0.10 0.21 -0.04 2.12 2.24 1utfP1 VAL 211 HG13 0.09 0.00 -0.15 -0.04 0.97 0.87 1utfP1 VAL 211 HG23 0.21 0.01 -0.08 -0.04 0.95 1.05 1utfP1 ILE 212 H 0.04 0.70 0.29 -0.55 8.25 8.74 1utfP1 ILE 212 HA 0.03 0.23 0.97 -0.75 4.18 4.65 1utfP1 ILE 212 HB 0.02 -0.04 0.09 -0.04 1.89 1.91 1utfP1 ILE 212 HG12 -0.01 -0.02 -0.19 -0.04 1.49 1.23 1utfP1 ILE 212 HG13 -0.00 0.05 -0.63 -0.04 1.21 0.58 1utfP1 ILE 212 HG23 0.01 -0.02 -0.27 -0.04 0.93 0.62 1utfP1 ILE 212 HD13 -0.01 0.02 -0.21 -0.04 0.88 0.64 1utfP1 LYS 213 H 0.10 0.76 0.29 -0.55 8.42 9.01 1utfP1 LYS 213 HA 0.04 0.30 1.05 -0.75 4.32 4.95 1utfP1 LYS 213 HB2 0.08 -0.02 -0.00 -0.04 1.87 1.89 1utfP1 LYS 213 HB3 0.13 -0.06 0.16 -0.04 1.79 1.98 1utfP1 LYS 213 HG2 0.02 0.04 -0.40 -0.04 1.46 1.08 1utfP1 LYS 213 HG3 0.02 0.10 -0.17 -0.04 1.46 1.37 1utfP1 LYS 213 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 1utfP1 LYS 213 HD3 -0.06 -0.06 -0.07 -0.04 1.68 1.45 1utfP1 LYS 213 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.85 1utfP1 LYS 213 HE3 -0.02 0.10 -0.02 -0.04 2.99 3.01 1utfP1 ALA 214 H 0.02 0.66 0.17 -0.55 8.40 8.71 1utfP1 ALA 214 HA 0.02 0.07 0.46 -0.75 4.34 4.15 1utfP1 ALA 214 HB3 0.01 0.06 -0.07 -0.04 1.41 1.37 1utfP1 LEU 215 H 0.02 0.83 0.43 -0.55 8.37 9.11 1utfP1 LEU 215 HA 0.01 0.12 0.72 -0.75 4.35 4.44 1utfP1 LEU 215 HB2 0.03 0.00 -0.17 -0.04 1.64 1.46 1utfP1 LEU 215 HB3 0.02 -0.02 0.09 -0.04 1.64 1.68 1utfP1 LEU 215 HG 0.07 0.01 -0.12 -0.04 1.64 1.55 1utfP1 LEU 215 HD13 0.09 0.00 -0.19 -0.04 0.93 0.80 1utfP1 LEU 215 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.74 1utfP1 GLU 216 H 0.01 0.29 -0.01 -0.55 8.60 8.34 1utfP1 GLU 216 HA 0.00 0.10 0.55 -0.75 4.29 4.18 1utfP1 GLU 216 HB2 -0.00 -0.00 0.15 -0.04 2.09 2.19 1utfP1 GLU 216 HB3 0.00 0.08 -0.11 -0.04 1.99 1.93 1utfP1 GLU 216 HG2 0.00 -0.04 0.00 -0.04 2.34 2.26 1utfP1 GLU 216 HG3 -0.00 0.30 -0.36 -0.04 2.34 2.23 1utfP1 ASP 217 H -0.00 0.15 0.18 -0.55 8.40 8.18 1utfP1 ASP 217 HA -0.00 -0.11 0.62 -0.75 4.63 4.38 1utfP1 ASP 217 HB2 -0.00 0.04 0.15 -0.04 2.71 2.85 1utfP1 ASP 217 HB3 -0.01 0.08 0.06 -0.04 2.70 2.79 1utfP1 GLY 218 H -0.01 0.19 0.21 -0.55 8.43 8.28 1utfP1 GLY 218 HA2 -0.02 -0.01 0.25 -0.51 4.01 3.73 1utfP1 GLY 218 HA3 -0.01 0.03 0.27 -0.51 4.01 3.78 1utfP1 VAL 219 H -0.01 0.31 -0.05 -0.55 8.24 7.95 1utfP1 VAL 219 HA -0.02 0.14 0.63 -0.75 4.13 4.13 1utfP1 VAL 219 HB -0.00 -0.03 0.07 -0.04 2.12 2.12 1utfP1 VAL 219 HG13 -0.01 0.00 -0.35 -0.04 0.97 0.57 1utfP1 VAL 219 HG23 0.00 0.00 -0.10 -0.04 0.95 0.81 1utfP1 ASN 220 H -0.03 0.69 0.32 -0.55 8.53 8.96 1utfP1 ASN 220 HA -0.05 0.18 0.81 -0.75 4.76 4.94 1utfP1 ASN 220 HB2 -0.07 0.09 0.03 -0.04 2.88 2.89 1utfP1 ASN 220 HB3 -0.08 -0.11 0.13 -0.04 2.79 2.69 1utfP1 ASN 220 HD21 -0.20 -0.02 -0.10 -0.04 7.03 6.67 1utfP1 ASN 220 HD22 -0.13 0.00 -0.07 -0.04 7.74 7.50 1utfP1 VAL 221 H -0.04 0.76 0.22 -0.55 8.24 8.64 1utfP1 VAL 221 HA -0.02 0.24 0.96 -0.75 4.13 4.54 1utfP1 VAL 221 HB 0.01 -0.01 0.14 -0.04 2.12 2.22 1utfP1 VAL 221 HG13 0.00 -0.01 -0.21 -0.04 0.97 0.71 1utfP1 VAL 221 HG23 -0.00 -0.00 -0.16 -0.04 0.95 0.74 1utfP1 ILE 222 H -0.03 0.70 0.29 -0.55 8.25 8.67 1utfP1 ILE 222 HA -0.07 0.21 0.76 -0.75 4.18 4.34 1utfP1 ILE 222 HB -0.06 -0.05 0.16 -0.04 1.89 1.90 1utfP1 ILE 222 HG12 -0.28 0.00 -0.17 -0.04 1.49 1.00 1utfP1 ILE 222 HG13 -0.12 -0.00 -0.45 -0.04 1.21 0.60 1utfP1 ILE 222 HG23 -0.12 -0.00 -0.16 -0.04 0.93 0.61 1utfP1 ILE 222 HD13 -0.17 -0.01 -0.13 -0.04 0.88 0.53 1utfP1 GLY 223 H -0.02 0.55 0.35 -0.55 8.43 8.77 1utfP1 GLY 223 HA2 0.05 0.19 0.99 -0.51 4.01 4.74 1utfP1 GLY 223 HA3 -0.09 -0.00 0.38 -0.51 4.01 3.80 1utfP1 LEU 224 H 0.14 0.70 0.37 -0.55 8.37 9.03 1utfP1 LEU 224 HA 0.17 0.18 0.85 -0.75 4.35 4.80 1utfP1 LEU 224 HB2 0.13 0.04 0.07 -0.04 1.64 1.84 1utfP1 LEU 224 HB3 0.12 0.09 -0.12 -0.04 1.64 1.69 1utfP1 LEU 224 HG 0.10 0.00 -0.22 -0.04 1.64 1.49 1utfP1 LEU 224 HD13 0.12 -0.00 -0.36 -0.04 0.93 0.65 1utfP1 LEU 224 HD23 0.07 -0.00 -0.20 -0.04 0.89 0.71 1utfP1 THR 225 H 0.18 0.43 0.33 -0.55 8.28 8.67 1utfP1 THR 225 HA 0.19 0.23 0.45 -0.75 4.39 4.51 1utfP1 THR 225 HB 0.05 0.15 0.05 -0.04 4.32 4.53 1utfP1 THR 225 HG23 0.12 0.04 -0.01 -0.04 1.22 1.34 1utfP1 ARG 226 H 0.06 0.47 0.14 -0.55 8.46 8.58 1utfP1 ARG 226 HA 0.03 0.02 0.70 -0.75 4.34 4.33 1utfP1 ARG 226 HB2 0.02 -0.08 -0.23 -0.04 1.90 1.57 1utfP1 ARG 226 HB3 -0.05 0.16 0.07 -0.04 1.80 1.94 1utfP1 ARG 226 HG2 -0.03 -0.05 -0.11 -0.04 1.67 1.44 1utfP1 ARG 226 HG3 -0.02 -0.06 0.04 -0.04 1.67 1.59 1utfP1 ARG 226 HD2 -0.07 0.14 0.06 -0.04 3.22 3.31 1utfP1 ARG 226 HD3 -0.04 -0.09 -0.02 -0.04 3.22 3.04 1utfP1 GLY 227 H -0.00 0.14 0.16 -0.55 8.43 8.19 1utfP1 GLY 227 HA2 -0.01 -0.02 0.26 -0.51 4.01 3.73 1utfP1 GLY 227 HA3 -0.01 0.16 0.90 -0.51 4.01 4.55 1utfP1 ALA 228 H -0.00 0.11 0.15 -0.55 8.40 8.11 1utfP1 ALA 228 HA 0.00 0.09 0.46 -0.75 4.34 4.14 1utfP1 ALA 228 HB3 -0.00 -0.00 0.08 -0.04 1.41 1.45 1utfP1 ASP 229 H 0.01 0.04 -0.24 -0.55 8.40 7.65 1utfP1 ASP 229 HA 0.02 0.11 0.71 -0.75 4.63 4.72 1utfP1 ASP 229 HB2 0.01 0.01 -0.00 -0.04 2.71 2.69 1utfP1 ASP 229 HB3 0.02 0.01 -0.11 -0.04 2.70 2.58 1utfP1 THR 230 H 0.03 0.17 0.06 -0.55 8.28 7.99 1utfP1 THR 230 HA 0.06 0.31 0.99 -0.75 4.39 4.98 1utfP1 THR 230 HB 0.04 -0.05 0.13 -0.04 4.32 4.40 1utfP1 THR 230 HG23 0.06 -0.01 -0.16 -0.04 1.22 1.07 1utfP1 ARG 231 H 0.08 0.29 0.18 -0.55 8.46 8.46 1utfP1 ARG 231 HA 0.09 0.12 0.61 -0.75 4.34 4.41 1utfP1 ARG 231 HB2 0.01 0.01 0.09 -0.04 1.90 1.97 1utfP1 ARG 231 HB3 0.03 0.05 -0.20 -0.04 1.80 1.63 1utfP1 ARG 231 HG2 0.03 -0.07 -0.18 -0.04 1.67 1.42 1utfP1 ARG 231 HG3 -0.00 0.09 -0.39 -0.04 1.67 1.33 1utfP1 ARG 231 HD2 -0.02 -0.01 -0.10 -0.04 3.22 3.06 1utfP1 ARG 231 HD3 -0.06 0.05 -0.06 -0.04 3.22 3.10 1utfP1 PHE 232 H 0.24 0.13 0.13 -0.55 8.34 8.28 1utfP1 PHE 232 HA 0.02 0.24 0.93 -0.75 4.62 5.06 1utfP1 PHE 232 HB2 -0.05 0.07 0.00 -0.04 3.15 3.14 1utfP1 PHE 232 HB3 -0.00 -0.04 0.02 -0.04 3.06 2.99 1utfP1 PHE 232 HD2 -0.04 -0.01 -0.18 -0.04 7.28 7.00 1utfP1 PHE 232 HE2 -0.04 -0.02 -0.15 -0.04 7.38 7.13 1utfP1 PHE 232 HZ -0.03 0.01 -0.09 -0.04 7.32 7.18 1utfP1 HIS 233 H -0.10 0.54 0.38 -0.55 8.41 8.68 1utfP1 HIS 233 HA -0.19 0.21 0.97 -0.75 4.63 4.87 1utfP1 HIS 233 HB2 0.01 -0.02 0.10 -0.04 3.26 3.30 1utfP1 HIS 233 HB3 0.01 0.01 -0.03 -0.04 3.20 3.15 1utfP1 HIS 233 HD2 0.10 -0.02 -0.36 -0.04 6.97 6.65 1utfP1 HIS 233 HE1 0.06 -0.04 -0.13 -0.04 7.75 7.59 1utfP1 HIS 234 H -0.08 0.26 0.24 -0.55 8.41 8.29 1utfP1 HIS 234 HA 0.09 0.14 0.56 -0.75 4.63 4.67 1utfP1 HIS 234 HB2 0.07 0.12 -0.14 -0.04 3.26 3.28 1utfP1 HIS 234 HB3 -0.17 -0.08 0.01 -0.04 3.20 2.91 1utfP1 HIS 234 HD2 -0.00 -0.05 -0.23 -0.04 6.97 6.64 1utfP1 HIS 234 HE1 0.03 -0.00 0.00 -0.04 7.75 7.73 1utfP1 SER 235 H -0.41 0.26 0.09 -0.55 8.46 7.86 1utfP1 SER 235 HA -0.14 0.28 0.79 -0.75 4.49 4.66 1utfP1 SER 235 HB2 -0.29 0.01 -0.01 -0.04 3.95 3.62 1utfP1 SER 235 HB3 -0.13 -0.04 -0.05 -0.04 3.93 3.68 1utfP1 GLU 236 H -0.06 0.83 0.26 -0.55 8.60 9.08 1utfP1 GLU 236 HA -0.04 0.12 0.95 -0.75 4.29 4.57 1utfP1 GLU 236 HB2 0.28 -0.02 0.00 -0.04 2.09 2.31 1utfP1 GLU 236 HB3 0.07 -0.03 0.13 -0.04 1.99 2.12 1utfP1 GLU 236 HG2 0.08 -0.03 -0.06 -0.04 2.34 2.30 1utfP1 GLU 236 HG3 0.05 0.07 -0.23 -0.04 2.34 2.19 1utfP1 LYS 237 H -0.02 0.16 0.13 -0.55 8.42 8.13 1utfP1 LYS 237 HA -0.03 0.38 0.90 -0.75 4.32 4.82 1utfP1 LYS 237 HB2 -0.03 -0.02 0.10 -0.04 1.87 1.88 1utfP1 LYS 237 HB3 -0.02 -0.06 -0.10 -0.04 1.79 1.57 1utfP1 LYS 237 HG2 -0.03 0.12 -0.17 -0.04 1.46 1.33 1utfP1 LYS 237 HG3 -0.05 -0.05 -0.17 -0.04 1.46 1.15 1utfP1 LYS 237 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.56 1utfP1 LYS 237 HD3 -0.02 -0.05 -0.05 -0.04 1.68 1.52 1utfP1 LYS 237 HE2 -0.04 0.11 -0.09 -0.04 2.99 2.92 1utfP1 LYS 237 HE3 -0.06 -0.03 -0.08 -0.04 2.99 2.78 1utfP1 LEU 238 H -0.01 0.72 0.25 -0.55 8.37 8.78 1utfP1 LEU 238 HA 0.00 0.15 0.95 -0.75 4.35 4.70 1utfP1 LEU 238 HB2 0.00 -0.07 -0.01 -0.04 1.64 1.53 1utfP1 LEU 238 HB3 0.01 0.05 -0.03 -0.04 1.64 1.63 1utfP1 LEU 238 HG 0.00 0.05 -0.26 -0.04 1.64 1.39 1utfP1 LEU 238 HD13 0.01 0.00 -0.20 -0.04 0.93 0.70 1utfP1 LEU 238 HD23 0.01 0.03 -0.31 -0.04 0.89 0.58 1utfP1 ASP 239 H 0.00 0.19 0.13 -0.55 8.40 8.18 1utfP1 ASP 239 HA -0.00 -0.08 0.88 -0.75 4.63 4.67 1utfP1 ASP 239 HB2 0.00 0.04 0.09 -0.04 2.71 2.79 1utfP1 ASP 239 HB3 -0.00 0.11 -0.05 -0.04 2.70 2.72 1utfP1 LYS 240 H -0.00 0.03 -0.03 -0.55 8.42 7.86 1utfP1 LYS 240 HA 0.00 0.07 -0.10 -0.75 4.32 3.54 1utfP1 LYS 240 HB2 -0.00 -0.16 -0.03 -0.04 1.87 1.64 1utfP1 LYS 240 HB3 -0.00 0.02 0.04 -0.04 1.79 1.81 1utfP1 LYS 240 HG2 -0.00 0.07 -0.24 -0.04 1.46 1.25 1utfP1 LYS 240 HG3 -0.00 0.03 -0.49 -0.04 1.46 0.96 1utfP1 LYS 240 HD2 -0.00 -0.07 0.01 -0.04 1.69 1.59 1utfP1 LYS 240 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1utfP1 LYS 240 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1utfP1 LYS 240 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 1utfP1 GLY 241 H 0.00 0.71 0.24 -0.55 8.43 8.83 1utfP1 GLY 241 HA2 -0.00 0.02 0.36 -0.51 4.01 3.87 1utfP1 GLY 241 HA3 -0.00 0.07 0.56 -0.51 4.01 4.12 1utfP1 GLU 242 H 0.00 0.53 -0.16 -0.55 8.60 8.43 1utfP1 GLU 242 HA 0.01 0.09 0.69 -0.75 4.29 4.32 1utfP1 GLU 242 HB2 0.01 -0.04 0.09 -0.04 2.09 2.10 1utfP1 GLU 242 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 1utfP1 GLU 242 HG2 0.00 0.03 -0.00 -0.04 2.34 2.33 1utfP1 GLU 242 HG3 0.00 0.11 -0.12 -0.04 2.34 2.29 1utfP1 VAL 243 H 0.01 0.19 0.21 -0.55 8.24 8.10 1utfP1 VAL 243 HA 0.03 0.35 1.06 -0.75 4.13 4.81 1utfP1 VAL 243 HB 0.01 -0.03 0.11 -0.04 2.12 2.17 1utfP1 VAL 243 HG13 0.04 -0.02 -0.23 -0.04 0.97 0.71 1utfP1 VAL 243 HG23 0.02 0.02 -0.14 -0.04 0.95 0.81 1utfP1 LEU 244 H 0.02 0.69 0.34 -0.55 8.37 8.87 1utfP1 LEU 244 HA 0.01 0.17 0.92 -0.75 4.35 4.70 1utfP1 LEU 244 HB2 0.02 -0.00 -0.07 -0.04 1.64 1.55 1utfP1 LEU 244 HB3 0.02 -0.04 0.06 -0.04 1.64 1.63 1utfP1 LEU 244 HG 0.01 0.02 -0.30 -0.04 1.64 1.32 1utfP1 LEU 244 HD13 0.01 0.00 0.00 -0.04 0.93 0.91 1utfP1 LEU 244 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 1utfP1 ILE 245 H 0.00 0.24 0.09 -0.55 8.25 8.04 1utfP1 ILE 245 HA 0.08 0.35 1.01 -0.75 4.18 4.86 1utfP1 ILE 245 HB -0.06 -0.02 0.14 -0.04 1.89 1.92 1utfP1 ILE 245 HG12 0.04 0.01 -0.07 -0.04 1.49 1.43 1utfP1 ILE 245 HG13 0.04 -0.04 -0.39 -0.04 1.21 0.77 1utfP1 ILE 245 HG23 -0.07 0.00 -0.15 -0.04 0.93 0.67 1utfP1 ILE 245 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.76 1utfP1 ALA 246 H 0.06 0.70 0.25 -0.55 8.40 8.87 1utfP1 ALA 246 HA -0.01 0.13 0.88 -0.75 4.34 4.59 1utfP1 ALA 246 HB3 -0.03 0.01 -0.12 -0.04 1.41 1.23 1utfP1 GLN 247 H -0.01 0.13 0.15 -0.55 8.47 8.19 1utfP1 GLN 247 HA 0.02 0.13 0.69 -0.75 4.36 4.44 1utfP1 GLN 247 HB2 0.03 -0.12 0.03 -0.04 2.15 2.04 1utfP1 GLN 247 HB3 0.07 0.31 -0.04 -0.04 2.02 2.32 1utfP1 GLN 247 HG2 0.10 0.10 -0.15 -0.04 2.40 2.42 1utfP1 GLN 247 HG3 -0.00 -0.10 -0.06 -0.04 2.39 2.18 1utfP1 GLN 247 HE21 0.03 0.40 0.00 -0.04 6.97 7.36 1utfP1 GLN 247 HE22 0.07 0.14 -0.11 -0.04 7.69 7.75 1utfP1 PHE 248 H -0.01 0.50 0.21 -0.55 8.34 8.48 1utfP1 PHE 248 HA 0.06 0.11 0.71 -0.75 4.62 4.75 1utfP1 PHE 248 HB2 0.04 -0.04 0.13 -0.04 3.15 3.24 1utfP1 PHE 248 HB3 0.03 0.07 0.08 -0.04 3.06 3.20 1utfP1 PHE 248 HD2 0.03 0.03 -0.14 -0.04 7.28 7.16 1utfP1 PHE 248 HE2 0.01 -0.12 -0.25 -0.04 7.38 6.98 1utfP1 PHE 248 HZ 0.01 -0.03 -0.10 -0.04 7.32 7.16 1utfP1 THR 249 H 0.22 0.68 0.31 -0.55 8.28 8.95 1utfP1 THR 249 HA 0.10 0.22 0.84 -0.75 4.39 4.80 1utfP1 THR 249 HB 0.10 -0.04 0.13 -0.04 4.32 4.46 1utfP1 THR 249 HG23 0.08 0.09 -0.33 -0.04 1.22 1.01 1utfP1 GLU 250 H 0.04 0.18 0.14 -0.55 8.60 8.42 1utfP1 GLU 250 HA -0.06 0.10 0.44 -0.75 4.29 4.01 1utfP1 GLU 250 HB2 -0.04 0.03 0.14 -0.04 2.09 2.18 1utfP1 GLU 250 HB3 -0.07 -0.03 0.09 -0.04 1.99 1.94 1utfP1 GLU 250 HG2 -0.42 0.03 -0.07 -0.04 2.34 1.83 1utfP1 GLU 250 HG3 -0.13 0.01 0.06 -0.04 2.34 2.23 1utfP1 HIS 251 H 0.11 -0.01 -0.29 -0.55 8.41 7.67 1utfP1 HIS 251 HA -0.06 0.26 0.89 -0.75 4.63 4.97 1utfP1 HIS 251 HB2 -0.12 -0.02 0.03 -0.04 3.26 3.12 1utfP1 HIS 251 HB3 -0.36 0.02 0.05 -0.04 3.20 2.87 1utfP1 HIS 251 HD2 -0.11 0.03 0.00 -0.04 6.97 6.84 1utfP1 HIS 251 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.65 1utfP1 THR 252 H 0.15 0.08 -0.12 -0.55 8.28 7.84 1utfP1 THR 252 HA 0.28 0.40 0.90 -0.75 4.39 5.22 1utfP1 THR 252 HB 0.22 -0.04 0.20 -0.04 4.32 4.66 1utfP1 THR 252 HG23 0.22 -0.02 -0.04 -0.04 1.22 1.34 1utfP1 SER 253 H 0.17 0.44 0.14 -0.55 8.46 8.66 1utfP1 SER 253 HA 0.09 0.16 0.92 -0.75 4.49 4.91 1utfP1 SER 253 HB2 -0.05 -0.02 0.14 -0.04 3.95 3.98 1utfP1 SER 253 HB3 0.01 0.01 -0.02 -0.04 3.93 3.89 1utfP1 ALA 254 H 0.24 0.25 0.14 -0.55 8.40 8.48 1utfP1 ALA 254 HA 0.30 0.10 0.36 -0.75 4.34 4.34 1utfP1 ALA 254 HB3 0.09 0.04 -0.02 -0.04 1.41 1.48 1utfP1 ILE 255 H 0.22 0.26 0.10 -0.55 8.25 8.28 1utfP1 ILE 255 HA 0.08 0.31 1.08 -0.75 4.18 4.90 1utfP1 ILE 255 HB 0.01 -0.03 -0.02 -0.04 1.89 1.81 1utfP1 ILE 255 HG12 -0.00 0.02 -0.18 -0.04 1.49 1.29 1utfP1 ILE 255 HG13 0.10 -0.13 -0.58 -0.04 1.21 0.55 1utfP1 ILE 255 HG23 -0.02 -0.01 -0.31 -0.04 0.93 0.55 1utfP1 ILE 255 HD13 -0.45 0.02 -0.28 -0.04 0.88 0.13 1utfP1 LYS 256 H 0.02 0.68 0.34 -0.55 8.42 8.91 1utfP1 LYS 256 HA 0.02 0.17 0.92 -0.75 4.32 4.68 1utfP1 LYS 256 HB2 0.02 -0.01 -0.05 -0.04 1.87 1.78 1utfP1 LYS 256 HB3 -0.03 -0.04 0.05 -0.04 1.79 1.73 1utfP1 LYS 256 HG2 -0.02 0.01 -0.18 -0.04 1.46 1.23 1utfP1 LYS 256 HG3 0.00 0.02 0.06 -0.04 1.46 1.49 1utfP1 LYS 256 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.62 1utfP1 LYS 256 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.56 1utfP1 LYS 256 HE2 -0.04 -0.03 -0.09 -0.04 2.99 2.78 1utfP1 LYS 256 HE3 -0.04 0.01 -0.09 -0.04 2.99 2.83 1utfP1 VAL 257 H -0.00 0.21 0.15 -0.55 8.24 8.05 1utfP1 VAL 257 HA -0.02 0.36 1.12 -0.75 4.13 4.83 1utfP1 VAL 257 HB -0.01 -0.03 0.03 -0.04 2.12 2.07 1utfP1 VAL 257 HG13 -0.01 0.01 -0.30 -0.04 0.97 0.63 1utfP1 VAL 257 HG23 -0.01 0.00 -0.22 -0.04 0.95 0.68 1utfP1 ARG 258 H -0.03 0.67 0.25 -0.55 8.46 8.80 1utfP1 ARG 258 HA -0.02 0.16 0.87 -0.75 4.34 4.59 1utfP1 ARG 258 HB2 -0.06 0.03 0.16 -0.04 1.90 1.99 1utfP1 ARG 258 HB3 -0.04 -0.01 -0.06 -0.04 1.80 1.65 1utfP1 ARG 258 HG2 -0.04 0.05 -0.04 -0.04 1.67 1.61 1utfP1 ARG 258 HG3 -0.06 -0.02 -0.18 -0.04 1.67 1.37 1utfP1 ARG 258 HD2 -0.08 -0.00 -0.05 -0.04 3.22 3.04 1utfP1 ARG 258 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.09 1utfP1 GLY 259 H -0.01 0.15 -0.04 -0.55 8.43 7.98 1utfP1 GLY 259 HA2 -0.01 -0.04 0.27 -0.51 4.01 3.72 1utfP1 GLY 259 HA3 -0.01 0.23 0.78 -0.51 4.01 4.50 1utfP1 LYS 260 H 0.00 0.15 0.02 -0.55 8.42 8.03 1utfP1 LYS 260 HA 0.01 0.37 0.45 -0.75 4.32 4.39 1utfP1 LYS 260 HB2 0.01 -0.11 0.11 -0.04 1.87 1.83 1utfP1 LYS 260 HB3 0.01 -0.04 0.07 -0.04 1.79 1.78 1utfP1 LYS 260 HG2 0.03 -0.05 -0.13 -0.04 1.46 1.26 1utfP1 LYS 260 HG3 0.02 0.19 0.07 -0.04 1.46 1.71 1utfP1 LYS 260 HD2 0.01 -0.06 0.02 -0.04 1.69 1.62 1utfP1 LYS 260 HD3 0.01 0.05 -0.02 -0.04 1.68 1.68 1utfP1 LYS 260 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1utfP1 LYS 260 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 1utfP1 ALA 261 H 0.03 0.50 0.29 -0.55 8.40 8.68 1utfP1 ALA 261 HA 0.05 0.13 0.84 -0.75 4.34 4.61 1utfP1 ALA 261 HB3 0.02 -0.01 -0.25 -0.04 1.41 1.14 1utfP1 TYR 262 H 0.15 0.68 0.32 -0.55 8.29 8.89 1utfP1 TYR 262 HA 0.00 0.14 0.92 -0.75 4.56 4.86 1utfP1 TYR 262 HB2 0.00 -0.01 0.07 -0.04 3.06 3.09 1utfP1 TYR 262 HB3 0.00 -0.04 0.18 -0.04 2.98 3.08 1utfP1 TYR 262 HD2 0.00 -0.03 -0.09 -0.04 7.15 7.00 1utfP1 TYR 262 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.74 1utfP1 ILE 263 H -0.29 0.74 0.42 -0.55 8.25 8.57 1utfP1 ILE 263 HA -0.04 0.35 1.12 -0.75 4.18 4.86 1utfP1 ILE 263 HB -0.09 0.04 0.06 -0.04 1.89 1.86 1utfP1 ILE 263 HG12 -0.01 0.03 -0.14 -0.04 1.49 1.32 1utfP1 ILE 263 HG13 -0.02 -0.16 -0.64 -0.04 1.21 0.36 1utfP1 ILE 263 HG23 -0.05 0.01 -0.14 -0.04 0.93 0.71 1utfP1 ILE 263 HD13 -0.02 -0.01 -0.18 -0.04 0.88 0.63 1utfP1 GLN 264 H -0.04 0.46 0.35 -0.55 8.47 8.70 1utfP1 GLN 264 HA -0.12 0.27 0.98 -0.75 4.36 4.73 1utfP1 GLN 264 HB2 -0.00 -0.07 0.13 -0.04 2.15 2.16 1utfP1 GLN 264 HB3 -0.04 0.07 0.04 -0.04 2.02 2.05 1utfP1 GLN 264 HG2 -0.01 0.01 -0.06 -0.04 2.40 2.30 1utfP1 GLN 264 HG3 0.01 -0.06 -0.30 -0.04 2.39 2.00 1utfP1 GLN 264 HE21 0.12 -0.00 -0.05 -0.04 6.97 6.99 1utfP1 GLN 264 HE22 0.19 -0.00 -0.06 -0.04 7.69 7.78 1utfP1 THR 265 H -0.10 0.66 0.24 -0.55 8.28 8.54 1utfP1 THR 265 HA -0.23 0.28 0.72 -0.75 4.39 4.40 1utfP1 THR 265 HB -0.19 -0.01 0.21 -0.04 4.32 4.29 1utfP1 THR 265 HG23 -0.07 0.03 -0.16 -0.04 1.22 0.98 1utfP1 ARG 266 H -0.32 0.19 0.18 -0.55 8.46 7.96 1utfP1 ARG 266 HA -0.16 0.10 0.37 -0.75 4.34 3.89 1utfP1 ARG 266 HB2 -0.22 0.02 0.16 -0.04 1.90 1.82 1utfP1 ARG 266 HB3 -0.38 -0.02 0.15 -0.04 1.80 1.51 1utfP1 ARG 266 HG2 -0.05 0.03 0.01 -0.04 1.67 1.62 1utfP1 ARG 266 HG3 -0.07 0.01 0.09 -0.04 1.67 1.66 1utfP1 ARG 266 HD2 -0.06 -0.00 0.04 -0.04 3.22 3.16 1utfP1 ARG 266 HD3 -0.10 -0.01 -0.00 -0.04 3.22 3.06 1utfP1 HIS 267 H -0.24 -0.03 -0.50 -0.55 8.41 7.10 1utfP1 HIS 267 HA -0.03 0.18 0.46 -0.75 4.63 4.48 1utfP1 HIS 267 HB2 -0.03 0.00 -0.05 -0.04 3.26 3.14 1utfP1 HIS 267 HB3 -0.02 0.03 0.11 -0.04 3.20 3.27 1utfP1 HIS 267 HD2 -0.01 0.02 -0.03 -0.04 6.97 6.91 1utfP1 HIS 267 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.67 1utfP1 GLY 268 H -0.03 0.45 -0.25 -0.55 8.43 8.05 1utfP1 GLY 268 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 1utfP1 GLY 268 HA3 0.00 0.22 0.95 -0.51 4.01 4.66 1utfP1 VAL 269 H -0.05 0.12 0.21 -0.55 8.24 7.97 1utfP1 VAL 269 HA -0.19 0.29 0.94 -0.75 4.13 4.42 1utfP1 VAL 269 HB -0.09 -0.04 0.17 -0.04 2.12 2.11 1utfP1 VAL 269 HG13 -0.50 0.00 -0.08 -0.04 0.97 0.35 1utfP1 VAL 269 HG23 -0.09 -0.01 0.01 -0.04 0.95 0.82 1utfP1 ILE 270 H -0.22 0.71 0.41 -0.55 8.25 8.60 1utfP1 ILE 270 HA -0.09 0.10 0.40 -0.75 4.18 3.83 1utfP1 ILE 270 HB -0.05 0.07 -0.10 -0.04 1.89 1.78 1utfP1 ILE 270 HG12 -0.02 -0.02 -0.05 -0.04 1.49 1.36 1utfP1 ILE 270 HG13 -0.04 -0.09 0.11 -0.04 1.21 1.15 1utfP1 ILE 270 HG23 -0.05 -0.01 -0.17 -0.04 0.93 0.65 1utfP1 ILE 270 HD13 -0.02 0.01 0.06 -0.04 0.88 0.89 1utfP1 GLU 271 H -0.05 0.24 0.17 -0.55 8.60 8.42 1utfP1 GLU 271 HA -0.05 0.25 1.27 -0.75 4.29 5.01 1utfP1 GLU 271 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 1utfP1 GLU 271 HB3 0.03 0.11 0.04 -0.04 1.99 2.13 1utfP1 GLU 271 HG2 0.08 0.03 0.11 -0.04 2.34 2.51 1utfP1 GLU 271 HG3 -0.09 -0.09 -0.28 -0.04 2.34 1.83 1utfP1 SER 272 H -0.00 0.36 0.26 -0.55 8.46 8.54 1utfP1 SER 272 HA -0.00 0.15 0.93 -0.75 4.49 4.81 1utfP1 SER 272 HB2 -0.00 0.09 0.01 -0.04 3.95 4.00 1utfP1 SER 272 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.90 1utfP1 GLU 273 H -0.00 0.25 0.17 -0.55 8.60 8.48 1utfP1 GLU 273 HA 0.01 0.05 0.74 -0.75 4.29 4.34 1utfP1 GLU 273 HB2 0.00 0.01 0.06 -0.04 2.09 2.12 1utfP1 GLU 273 HB3 0.00 0.04 0.02 -0.04 1.99 2.01 1utfP1 GLU 273 HG2 0.01 0.02 -0.10 -0.04 2.34 2.23 1utfP1 GLU 273 HG3 0.01 -0.02 -0.60 -0.04 2.34 1.70 1utfP1 GLY 274 H 0.00 0.10 -0.10 -0.55 8.43 7.88 1utfP1 GLY 274 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 1utfP1 GLY 274 HA3 -0.01 0.05 0.16 -0.51 4.01 3.71