============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 7 1.040 33.207 31.894 13.332 -99.200 -91.000 TRP6 7 1.020 35.310 32.932 13.056 -99.200 -91.000 PHE 26 1.000 26.754 37.702 9.723 -99.200 -91.000 TYR 30 0.840 26.071 32.681 20.201 -99.200 -91.000 HIS 51 0.900 31.174 47.751 7.187 -99.200 -91.000 PHE 59 1.000 31.857 40.635 13.615 -99.200 -91.000 PHE 61 1.000 26.841 37.621 15.962 -99.200 -91.000 HIS 64 0.900 13.784 34.916 18.567 -99.200 -91.000 TRP 65 1.040 19.585 35.130 23.565 -99.200 -91.000 TRP6 65 1.020 21.419 33.766 22.991 -99.200 -91.000 PHE 67 1.000 17.953 29.971 25.810 -99.200 -91.000 PHE 74 1.000 27.300 38.003 20.818 -99.200 -91.000 PHE 79 1.000 41.277 43.370 14.857 -99.200 -91.000 TRP 92 1.040 28.584 39.885 25.335 -99.200 -91.000 TRP6 92 1.020 27.263 40.089 27.273 -99.200 -91.000 TYR 103 0.840 9.726 47.334 37.093 -99.200 -91.000 TRP 105 1.040 16.228 50.925 36.881 -99.200 -91.000 TRP6 105 1.020 17.857 49.855 38.206 -99.200 -91.000 TYR 112 0.840 35.840 39.603 27.740 -99.200 -91.000 PHE 115 1.000 32.067 34.806 19.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ofbB1 CYS 204 HA 0.09 -0.06 0.08 -0.75 4.58 3.93 2ofbB1 CYS 204 HB2 0.04 0.33 0.12 -0.04 2.97 3.42 2ofbB1 CYS 204 HB3 0.03 -0.08 0.13 -0.04 2.97 3.00 2ofbB1 SER 205 H 0.03 0.13 0.08 -0.55 8.46 8.15 2ofbB1 SER 205 HA -0.03 0.10 0.71 -0.75 4.49 4.52 2ofbB1 SER 205 HB2 0.00 0.05 0.11 -0.04 3.95 4.07 2ofbB1 SER 205 HB3 0.00 0.04 0.11 -0.04 3.93 4.04 2ofbB1 LEU 206 H -0.19 0.13 0.06 -0.55 8.37 7.82 2ofbB1 LEU 206 HA -0.08 0.11 0.22 -0.75 4.35 3.85 2ofbB1 LEU 206 HB2 -0.74 -0.02 -0.03 -0.04 1.64 0.81 2ofbB1 LEU 206 HB3 -0.86 -0.03 -0.18 -0.04 1.64 0.52 2ofbB1 LEU 206 HG -1.06 -0.03 -0.19 -0.04 1.64 0.32 2ofbB1 LEU 206 HD13 -0.56 0.03 -0.24 -0.04 0.93 0.11 2ofbB1 LEU 206 HD23 -1.30 -0.02 -0.23 -0.04 0.89 -0.70 2ofbB1 THR 207 H -0.08 -0.08 -0.35 -0.55 8.28 7.22 2ofbB1 THR 207 HA -0.05 0.14 0.24 -0.75 4.39 3.97 2ofbB1 THR 207 HB -0.03 -0.02 -0.04 -0.04 4.32 4.20 2ofbB1 THR 207 HG23 -0.03 -0.02 -0.21 -0.04 1.22 0.92 2ofbB1 GLY 208 H -0.02 0.52 0.40 -0.55 8.43 8.78 2ofbB1 GLY 208 HA2 -0.12 -0.05 0.33 -0.51 4.01 3.66 2ofbB1 GLY 208 HA3 -0.24 0.20 0.88 -0.51 4.01 4.34 2ofbB1 LYS 209 H -0.43 0.23 0.24 -0.55 8.42 7.91 2ofbB1 LYS 209 HA -0.06 0.29 1.10 -0.75 4.32 4.90 2ofbB1 LYS 209 HB2 -0.17 0.01 0.18 -0.04 1.87 1.85 2ofbB1 LYS 209 HB3 -0.08 0.02 0.08 -0.04 1.79 1.78 2ofbB1 LYS 209 HG2 -0.07 0.03 -0.15 -0.04 1.46 1.23 2ofbB1 LYS 209 HG3 -0.12 -0.05 -0.04 -0.04 1.46 1.21 2ofbB1 LYS 209 HD2 -0.07 0.02 0.00 -0.04 1.69 1.60 2ofbB1 LYS 209 HD3 -0.05 0.00 -0.03 -0.04 1.68 1.57 2ofbB1 LYS 209 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.85 2ofbB1 LYS 209 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.89 2ofbB1 TRP 210 H 0.15 0.63 0.44 -0.55 7.97 8.64 2ofbB1 TRP 210 HA 0.02 0.20 1.00 -0.75 4.62 5.10 2ofbB1 TRP 210 HB2 -0.02 -0.07 -0.07 -0.04 3.23 3.02 2ofbB1 TRP 210 HB3 0.17 0.00 -0.12 -0.04 3.23 3.25 2ofbB1 TRP 210 HD1 -0.20 0.05 -0.35 -0.04 7.22 6.68 2ofbB1 TRP 210 HE1 -0.24 0.56 -0.33 -0.04 10.20 10.15 2ofbB1 TRP 210 HE3 0.09 -0.04 -0.61 -0.04 7.59 7.00 2ofbB1 TRP 210 HZ2 -0.16 0.21 -0.21 -0.04 7.44 7.24 2ofbB1 TRP 210 HZ3 0.05 0.00 -0.31 -0.04 7.13 6.82 2ofbB1 TRP 210 HH2 -0.05 0.01 -0.22 -0.04 7.19 6.89 2ofbB1 THR 211 H 0.31 0.69 0.37 -0.55 8.28 9.10 2ofbB1 THR 211 HA 0.12 0.31 0.90 -0.75 4.39 4.97 2ofbB1 THR 211 HB 0.06 -0.05 -0.05 -0.04 4.32 4.25 2ofbB1 THR 211 HG23 0.07 0.01 -0.10 -0.04 1.22 1.16 2ofbB1 ASN 212 H -0.05 0.40 0.22 -0.55 8.53 8.55 2ofbB1 ASN 212 HA -0.15 0.44 1.18 -0.75 4.76 5.48 2ofbB1 ASN 212 HB2 -0.59 -0.05 0.09 -0.04 2.88 2.29 2ofbB1 ASN 212 HB3 -1.62 0.05 -0.20 -0.04 2.79 0.97 2ofbB1 ASN 212 HD21 0.11 -0.02 -0.09 -0.04 7.03 6.99 2ofbB1 ASN 212 HD22 -0.45 0.08 -0.17 -0.04 7.74 7.16 2ofbB1 ASN 213 H -0.09 0.21 0.28 -0.55 8.53 8.39 2ofbB1 ASN 213 HA 0.02 0.15 0.43 -0.75 4.76 4.61 2ofbB1 ASN 213 HB2 0.06 0.05 0.13 -0.04 2.88 3.09 2ofbB1 ASN 213 HB3 0.08 0.05 0.18 -0.04 2.79 3.06 2ofbB1 ASN 213 HD21 -0.28 0.07 -0.03 -0.04 7.03 6.75 2ofbB1 ASN 213 HD22 -0.03 0.05 -0.11 -0.04 7.74 7.61 2ofbB1 LEU 214 H -0.05 -0.03 -0.27 -0.55 8.37 7.48 2ofbB1 LEU 214 HA -0.00 0.25 0.84 -0.75 4.35 4.69 2ofbB1 LEU 214 HB2 0.01 -0.12 0.01 -0.04 1.64 1.49 2ofbB1 LEU 214 HB3 0.00 0.04 0.09 -0.04 1.64 1.73 2ofbB1 LEU 214 HG -0.02 -0.07 -0.03 -0.04 1.64 1.47 2ofbB1 LEU 214 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 2ofbB1 LEU 214 HD23 -0.01 0.04 -0.03 -0.04 0.89 0.85 2ofbB1 GLY 215 H -0.02 0.42 -0.19 -0.55 8.43 8.10 2ofbB1 GLY 215 HA2 0.00 0.09 0.31 -0.51 4.01 3.90 2ofbB1 GLY 215 HA3 0.00 0.16 0.65 -0.51 4.01 4.31 2ofbB1 SER 216 H -0.00 -0.13 -0.13 -0.55 8.46 7.65 2ofbB1 SER 216 HA 0.01 0.23 0.58 -0.75 4.49 4.56 2ofbB1 SER 216 HB2 0.05 -0.09 -0.01 -0.04 3.95 3.85 2ofbB1 SER 216 HB3 0.00 0.19 0.03 -0.04 3.93 4.11 2ofbB1 ILE 217 H -0.09 0.54 0.36 -0.55 8.25 8.51 2ofbB1 ILE 217 HA 0.01 0.29 1.01 -0.75 4.18 4.73 2ofbB1 ILE 217 HB -0.01 0.04 0.15 -0.04 1.89 2.04 2ofbB1 ILE 217 HG12 -0.02 0.04 0.10 -0.04 1.49 1.57 2ofbB1 ILE 217 HG13 -0.04 -0.11 -0.00 -0.04 1.21 1.02 2ofbB1 ILE 217 HG23 0.00 0.02 -0.13 -0.04 0.93 0.78 2ofbB1 ILE 217 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.78 2ofbB1 MET 218 H 0.04 0.60 0.33 -0.55 8.47 8.90 2ofbB1 MET 218 HA -0.12 0.23 0.83 -0.75 4.52 4.71 2ofbB1 MET 218 HB2 -0.13 0.07 -0.03 -0.04 2.15 2.02 2ofbB1 MET 218 HB3 -0.49 -0.07 -0.19 -0.04 2.03 1.24 2ofbB1 MET 218 HG2 -0.00 -0.06 -0.17 -0.04 2.63 2.36 2ofbB1 MET 218 HG3 -0.06 0.06 -0.33 -0.04 2.56 2.20 2ofbB1 MET 218 HE3 -1.22 0.00 -0.27 -0.04 2.10 0.57 2ofbB1 THR 219 H -0.02 0.57 0.38 -0.55 8.28 8.65 2ofbB1 THR 219 HA 0.02 0.37 1.08 -0.75 4.39 5.11 2ofbB1 THR 219 HB -0.02 0.04 0.05 -0.04 4.32 4.35 2ofbB1 THR 219 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.05 2ofbB1 ILE 220 H 0.01 0.72 0.38 -0.55 8.25 8.82 2ofbB1 ILE 220 HA -0.03 0.13 1.01 -0.75 4.18 4.54 2ofbB1 ILE 220 HB -0.04 0.22 0.01 -0.04 1.89 2.04 2ofbB1 ILE 220 HG12 -0.22 -0.03 -0.27 -0.04 1.49 0.93 2ofbB1 ILE 220 HG13 -0.16 -0.11 -0.59 -0.04 1.21 0.31 2ofbB1 ILE 220 HG23 -0.29 0.03 -0.33 -0.04 0.93 0.30 2ofbB1 ILE 220 HD13 -0.72 0.01 -0.27 -0.04 0.88 -0.15 2ofbB1 ARG 221 H 0.02 0.58 0.27 -0.55 8.46 8.77 2ofbB1 ARG 221 HA -0.01 0.09 0.59 -0.75 4.34 4.26 2ofbB1 ARG 221 HB2 0.02 0.01 0.12 -0.04 1.90 2.02 2ofbB1 ARG 221 HB3 0.01 -0.12 0.20 -0.04 1.80 1.85 2ofbB1 ARG 221 HG2 -0.00 0.00 -0.08 -0.04 1.67 1.55 2ofbB1 ARG 221 HG3 0.01 0.04 -0.10 -0.04 1.67 1.58 2ofbB1 ARG 221 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 2ofbB1 ARG 221 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 2ofbB1 ALA 222 H 0.00 0.07 0.15 -0.55 8.40 8.07 2ofbB1 ALA 222 HA -0.00 0.04 0.40 -0.75 4.34 4.02 2ofbB1 ALA 222 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 2ofbB1 VAL 223 H 0.01 0.10 0.19 -0.55 8.24 7.99 2ofbB1 VAL 223 HA 0.11 0.26 0.66 -0.75 4.13 4.40 2ofbB1 VAL 223 HB 0.01 -0.02 0.15 -0.04 2.12 2.22 2ofbB1 VAL 223 HG13 0.10 0.07 -0.20 -0.04 0.97 0.89 2ofbB1 VAL 223 HG23 -0.06 -0.02 -0.04 -0.04 0.95 0.78 2ofbB1 ASN 224 H 0.06 0.53 0.24 -0.55 8.53 8.80 2ofbB1 ASN 224 HA 0.02 0.17 0.52 -0.75 4.76 4.72 2ofbB1 ASN 224 HB2 0.01 -0.07 0.20 -0.04 2.88 2.98 2ofbB1 ASN 224 HB3 0.02 0.12 0.11 -0.04 2.79 2.99 2ofbB1 ASN 224 HD21 -0.01 0.01 0.03 -0.04 7.03 7.02 2ofbB1 ASN 224 HD22 -0.00 0.06 0.04 -0.04 7.74 7.80 2ofbB1 SER 225 H 0.01 0.15 0.18 -0.55 8.46 8.25 2ofbB1 SER 225 HA 0.01 0.18 0.34 -0.75 4.49 4.26 2ofbB1 SER 225 HB2 0.01 0.05 0.11 -0.04 3.95 4.08 2ofbB1 SER 225 HB3 0.01 0.03 0.14 -0.04 3.93 4.06 2ofbB1 ARG 226 H 0.01 -0.01 -0.22 -0.55 8.46 7.68 2ofbB1 ARG 226 HA -0.00 0.19 0.73 -0.75 4.34 4.51 2ofbB1 ARG 226 HB2 -0.01 -0.07 0.05 -0.04 1.90 1.82 2ofbB1 ARG 226 HB3 -0.02 0.06 0.14 -0.04 1.80 1.94 2ofbB1 ARG 226 HG2 -0.01 0.06 0.02 -0.04 1.67 1.70 2ofbB1 ARG 226 HG3 -0.00 -0.09 -0.04 -0.04 1.67 1.50 2ofbB1 ARG 226 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 2ofbB1 ARG 226 HD3 -0.01 0.03 0.02 -0.04 3.22 3.21 2ofbB1 GLY 227 H 0.03 0.47 -0.42 -0.55 8.43 7.96 2ofbB1 GLY 227 HA2 0.07 0.08 0.23 -0.51 4.01 3.88 2ofbB1 GLY 227 HA3 0.04 0.39 0.65 -0.51 4.01 4.57 2ofbB1 GLU 228 H 0.02 -0.11 -0.15 -0.55 8.60 7.82 2ofbB1 GLU 228 HA -0.10 0.34 0.79 -0.75 4.29 4.57 2ofbB1 GLU 228 HB2 -0.02 -0.13 0.08 -0.04 2.09 1.97 2ofbB1 GLU 228 HB3 -0.09 0.08 0.08 -0.04 1.99 2.03 2ofbB1 GLU 228 HG2 -0.07 0.09 -0.03 -0.04 2.34 2.29 2ofbB1 GLU 228 HG3 -0.03 -0.05 -0.16 -0.04 2.34 2.06 2ofbB1 PHE 229 H -0.47 0.61 0.39 -0.55 8.34 8.32 2ofbB1 PHE 229 HA -0.04 0.16 0.77 -0.75 4.62 4.75 2ofbB1 PHE 229 HB2 -0.08 0.10 -0.09 -0.04 3.15 3.03 2ofbB1 PHE 229 HB3 -0.05 0.02 -0.28 -0.04 3.06 2.71 2ofbB1 PHE 229 HD2 -0.11 0.10 -0.36 -0.04 7.28 6.87 2ofbB1 PHE 229 HE2 -0.20 -0.02 -0.37 -0.04 7.38 6.75 2ofbB1 PHE 229 HZ 0.15 0.04 -0.30 -0.04 7.32 7.16 2ofbB1 THR 230 H 0.09 0.16 0.18 -0.55 8.28 8.17 2ofbB1 THR 230 HA -0.03 0.34 1.04 -0.75 4.39 4.99 2ofbB1 THR 230 HB -0.02 0.08 0.28 -0.04 4.32 4.62 2ofbB1 THR 230 HG23 -0.03 -0.00 -0.02 -0.04 1.22 1.13 2ofbB1 GLY 231 H -0.01 0.49 0.41 -0.55 8.43 8.78 2ofbB1 GLY 231 HA2 -0.00 -0.02 0.40 -0.51 4.01 3.88 2ofbB1 GLY 231 HA3 -0.02 0.20 0.66 -0.51 4.01 4.34 2ofbB1 THR 232 H -0.01 0.64 0.40 -0.55 8.28 8.76 2ofbB1 THR 232 HA 0.04 0.23 0.96 -0.75 4.39 4.87 2ofbB1 THR 232 HB 0.02 -0.05 0.09 -0.04 4.32 4.34 2ofbB1 THR 232 HG23 0.06 0.01 -0.15 -0.04 1.22 1.10 2ofbB1 TYR 233 H 0.16 0.73 0.37 -0.55 8.29 9.00 2ofbB1 TYR 233 HA 0.07 0.20 1.01 -0.75 4.56 5.08 2ofbB1 TYR 233 HB2 -0.05 -0.01 -0.12 -0.04 3.06 2.85 2ofbB1 TYR 233 HB3 0.03 -0.02 0.05 -0.04 2.98 3.00 2ofbB1 TYR 233 HD2 0.22 -0.05 -0.33 -0.04 7.15 6.96 2ofbB1 TYR 233 HE2 0.16 -0.05 -0.23 -0.04 6.85 6.70 2ofbB1 LEU 234 H -0.10 0.84 0.32 -0.55 8.37 8.88 2ofbB1 LEU 234 HA 0.25 0.16 0.90 -0.75 4.35 4.90 2ofbB1 LEU 234 HB2 0.06 -0.03 -0.01 -0.04 1.64 1.62 2ofbB1 LEU 234 HB3 0.01 -0.05 0.20 -0.04 1.64 1.77 2ofbB1 LEU 234 HG 0.05 0.07 -0.31 -0.04 1.64 1.41 2ofbB1 LEU 234 HD13 0.06 -0.00 -0.11 -0.04 0.93 0.83 2ofbB1 LEU 234 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 2ofbB1 THR 235 H 0.48 0.19 -0.01 -0.55 8.28 8.39 2ofbB1 THR 235 HA 0.32 -0.01 0.67 -0.75 4.39 4.61 2ofbB1 THR 235 HB 0.46 -0.02 0.03 -0.04 4.32 4.74 2ofbB1 THR 235 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.12 2ofbB1 ALA 236 H 0.07 0.03 0.09 -0.55 8.40 8.05 2ofbB1 ALA 236 HA 0.00 0.17 0.54 -0.75 4.34 4.30 2ofbB1 ALA 236 HB3 0.01 0.04 -0.16 -0.04 1.41 1.25 2ofbB1 VAL 237 H -0.01 0.03 -0.14 -0.55 8.24 7.57 2ofbB1 VAL 237 HA -0.05 0.22 0.82 -0.75 4.13 4.36 2ofbB1 VAL 237 HB -0.05 0.03 -0.02 -0.04 2.12 2.05 2ofbB1 VAL 237 HG13 -0.02 0.02 -0.18 -0.04 0.97 0.75 2ofbB1 VAL 237 HG23 -0.06 -0.04 -0.11 -0.04 0.95 0.70 2ofbB1 ALA 238 H -0.07 0.38 0.12 -0.55 8.40 8.28 2ofbB1 ALA 238 HA -0.17 0.09 0.35 -0.75 4.34 3.86 2ofbB1 ALA 238 HB3 -0.04 0.02 -0.24 -0.04 1.41 1.11 2ofbB1 ASP 239 H -0.10 0.14 0.05 -0.55 8.40 7.95 2ofbB1 ASP 239 HA -0.05 0.11 0.48 -0.75 4.63 4.42 2ofbB1 ASP 239 HB2 -0.08 -0.02 0.12 -0.04 2.71 2.69 2ofbB1 ASP 239 HB3 -0.04 -0.00 0.04 -0.04 2.70 2.65 2ofbB1 ASN 240 H -0.00 0.06 -0.28 -0.55 8.53 7.75 2ofbB1 ASN 240 HA -0.03 0.25 0.76 -0.75 4.76 4.99 2ofbB1 ASN 240 HB2 0.03 -0.00 0.13 -0.04 2.88 3.00 2ofbB1 ASN 240 HB3 -0.01 0.00 0.07 -0.04 2.79 2.81 2ofbB1 ASN 240 HD21 -0.01 0.03 -0.07 -0.04 7.03 6.94 2ofbB1 ASN 240 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.68 2ofbB1 PRO 241 HA -0.13 0.03 0.14 -0.51 4.44 3.97 2ofbB1 PRO 241 HB2 -0.06 0.09 -0.04 -0.04 2.28 2.22 2ofbB1 PRO 241 HB3 -0.07 0.00 0.05 -0.04 2.02 1.96 2ofbB1 PRO 241 HG2 -0.04 0.02 0.05 -0.04 2.03 2.02 2ofbB1 PRO 241 HG3 -0.04 0.09 0.06 -0.04 2.03 2.09 2ofbB1 PRO 241 HD2 -0.03 0.11 0.12 -0.04 3.68 3.83 2ofbB1 PRO 241 HD3 -0.04 0.39 -0.19 -0.04 3.65 3.76 2ofbB1 GLY 242 H -0.06 0.09 -0.29 -0.55 8.43 7.63 2ofbB1 GLY 242 HA2 -0.07 0.10 0.42 -0.51 4.01 3.95 2ofbB1 GLY 242 HA3 -0.05 0.01 0.24 -0.51 4.01 3.70 2ofbB1 ASN 243 H -0.10 0.40 -0.36 -0.55 8.53 7.93 2ofbB1 ASN 243 HA -0.07 0.16 0.68 -0.75 4.76 4.77 2ofbB1 ASN 243 HB2 0.03 0.07 0.06 -0.04 2.88 2.99 2ofbB1 ASN 243 HB3 0.10 0.01 0.12 -0.04 2.79 2.98 2ofbB1 ASN 243 HD21 0.02 -0.04 0.00 -0.04 7.03 6.98 2ofbB1 ASN 243 HD22 0.07 0.00 0.04 -0.04 7.74 7.82 2ofbB1 ILE 244 H -0.34 0.38 -0.31 -0.55 8.25 7.43 2ofbB1 ILE 244 HA -1.95 -0.11 0.18 -0.75 4.18 1.54 2ofbB1 ILE 244 HB -0.27 0.09 0.07 -0.04 1.89 1.75 2ofbB1 ILE 244 HG12 -0.51 -0.08 -0.15 -0.04 1.49 0.71 2ofbB1 ILE 244 HG13 -0.44 -0.08 -0.06 -0.04 1.21 0.59 2ofbB1 ILE 244 HG23 -0.17 0.03 -0.17 -0.04 0.93 0.58 2ofbB1 ILE 244 HD13 -0.14 0.04 -0.27 -0.04 0.88 0.47 2ofbB1 THR 245 H -0.44 0.09 0.21 -0.55 8.28 7.60 2ofbB1 THR 245 HA -0.00 0.15 0.64 -0.75 4.39 4.42 2ofbB1 THR 245 HB 0.11 -0.04 0.15 -0.04 4.32 4.50 2ofbB1 THR 245 HG23 0.03 0.07 -0.11 -0.04 1.22 1.17 2ofbB1 LEU 246 H 0.10 0.10 0.14 -0.55 8.37 8.17 2ofbB1 LEU 246 HA 0.20 0.16 0.55 -0.75 4.35 4.50 2ofbB1 LEU 246 HB2 0.09 -0.01 0.11 -0.04 1.64 1.79 2ofbB1 LEU 246 HB3 0.10 -0.01 -0.02 -0.04 1.64 1.66 2ofbB1 LEU 246 HG 0.06 -0.02 0.05 -0.04 1.64 1.69 2ofbB1 LEU 246 HD13 0.04 0.00 -0.01 -0.04 0.93 0.92 2ofbB1 LEU 246 HD23 0.07 0.01 -0.11 -0.04 0.89 0.82 2ofbB1 SER 247 H 0.23 0.45 0.41 -0.55 8.46 9.00 2ofbB1 SER 247 HA 0.16 0.22 1.04 -0.75 4.49 5.16 2ofbB1 SER 247 HB2 0.17 -0.05 0.13 -0.04 3.95 4.16 2ofbB1 SER 247 HB3 -0.06 0.28 -0.02 -0.04 3.93 4.09 2ofbB1 PRO 248 HA 0.00 0.21 0.80 -0.51 4.44 4.94 2ofbB1 PRO 248 HB2 -0.05 0.03 0.08 -0.04 2.28 2.30 2ofbB1 PRO 248 HB3 -0.02 0.00 0.19 -0.04 2.02 2.15 2ofbB1 PRO 248 HG2 -0.04 -0.03 0.19 -0.04 2.03 2.10 2ofbB1 PRO 248 HG3 -0.07 0.03 0.14 -0.04 2.03 2.08 2ofbB1 PRO 248 HD2 0.13 0.36 0.38 -0.04 3.68 4.50 2ofbB1 PRO 248 HD3 0.07 0.12 0.27 -0.04 3.65 4.07 2ofbB1 LEU 249 H -0.03 0.50 0.34 -0.55 8.37 8.63 2ofbB1 LEU 249 HA -0.04 0.40 1.05 -0.75 4.35 5.00 2ofbB1 LEU 249 HB2 0.04 0.01 -0.10 -0.04 1.64 1.55 2ofbB1 LEU 249 HB3 -0.02 -0.03 -0.19 -0.04 1.64 1.36 2ofbB1 LEU 249 HG -0.05 -0.12 -0.20 -0.04 1.64 1.22 2ofbB1 LEU 249 HD13 -0.17 0.02 -0.50 -0.04 0.93 0.23 2ofbB1 LEU 249 HD23 -0.18 0.01 -0.34 -0.04 0.89 0.34 2ofbB1 LEU 250 H -0.00 0.50 0.33 -0.55 8.37 8.65 2ofbB1 LEU 250 HA -0.17 0.27 0.99 -0.75 4.35 4.68 2ofbB1 LEU 250 HB2 -0.08 0.01 -0.12 -0.04 1.64 1.41 2ofbB1 LEU 250 HB3 -0.07 -0.04 0.14 -0.04 1.64 1.62 2ofbB1 LEU 250 HG -0.14 0.02 -0.07 -0.04 1.64 1.41 2ofbB1 LEU 250 HD13 -0.11 0.04 0.07 -0.04 0.93 0.89 2ofbB1 LEU 250 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 2ofbB1 GLY 251 H -0.71 0.63 0.42 -0.55 8.43 8.23 2ofbB1 GLY 251 HA2 -0.21 0.06 0.80 -0.51 4.01 4.14 2ofbB1 GLY 251 HA3 -0.52 0.15 0.56 -0.51 4.01 3.69 2ofbB1 ILE 252 H -0.07 0.51 0.38 -0.55 8.25 8.52 2ofbB1 ILE 252 HA -0.08 0.27 0.87 -0.75 4.18 4.48 2ofbB1 ILE 252 HB -0.03 -0.07 0.03 -0.04 1.89 1.79 2ofbB1 ILE 252 HG12 -0.11 0.05 -0.21 -0.04 1.49 1.17 2ofbB1 ILE 252 HG13 -0.10 -0.11 -0.30 -0.04 1.21 0.65 2ofbB1 ILE 252 HG23 -0.05 0.01 -0.12 -0.04 0.93 0.73 2ofbB1 ILE 252 HD13 -0.05 -0.00 -0.06 -0.04 0.88 0.72 2ofbB1 GLN 253 H 0.25 0.72 0.34 -0.55 8.47 9.23 2ofbB1 GLN 253 HA 0.29 0.13 1.09 -0.75 4.36 5.12 2ofbB1 GLN 253 HB2 0.19 0.13 0.11 -0.04 2.15 2.54 2ofbB1 GLN 253 HB3 0.24 -0.11 0.00 -0.04 2.02 2.11 2ofbB1 GLN 253 HG2 0.17 -0.01 0.04 -0.04 2.40 2.56 2ofbB1 GLN 253 HG3 0.10 -0.01 -0.30 -0.04 2.39 2.14 2ofbB1 GLN 253 HE21 0.00 0.16 0.07 -0.04 6.97 7.16 2ofbB1 GLN 253 HE22 0.06 0.50 0.05 -0.04 7.69 8.26 2ofbB1 HIS 254 H 0.29 0.53 0.29 -0.55 8.41 8.98 2ofbB1 HIS 254 HA 0.05 0.08 0.79 -0.75 4.63 4.80 2ofbB1 HIS 254 HB2 0.05 0.02 0.23 -0.04 3.26 3.52 2ofbB1 HIS 254 HB3 0.03 -0.16 0.09 -0.04 3.20 3.12 2ofbB1 HIS 254 HD2 0.02 -0.04 0.07 -0.04 6.97 6.97 2ofbB1 HIS 254 HE1 0.01 0.00 -0.05 -0.04 7.75 7.68 2ofbB1 LYS 255 H 0.11 -0.01 0.18 -0.55 8.42 8.14 2ofbB1 LYS 255 HA 0.06 0.23 0.47 -0.75 4.32 4.33 2ofbB1 LYS 255 HB2 0.05 -0.09 0.13 -0.04 1.87 1.92 2ofbB1 LYS 255 HB3 0.04 0.02 -0.06 -0.04 1.79 1.75 2ofbB1 LYS 255 HG2 0.04 0.03 -0.22 -0.04 1.46 1.28 2ofbB1 LYS 255 HG3 0.03 0.04 -0.17 -0.04 1.46 1.32 2ofbB1 LYS 255 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.64 2ofbB1 LYS 255 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 2ofbB1 LYS 255 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 2ofbB1 LYS 255 HE3 0.04 -0.04 -0.08 -0.04 2.99 2.87 2ofbB1 ARG 256 H 0.08 -0.06 0.12 -0.55 8.46 8.04 2ofbB1 ARG 256 HA 0.04 0.14 0.35 -0.75 4.34 4.11 2ofbB1 ARG 256 HB2 0.05 -0.03 0.12 -0.04 1.90 2.00 2ofbB1 ARG 256 HB3 0.04 -0.04 0.05 -0.04 1.80 1.82 2ofbB1 ARG 256 HG2 0.03 -0.01 -0.07 -0.04 1.67 1.58 2ofbB1 ARG 256 HG3 0.03 0.05 0.06 -0.04 1.67 1.76 2ofbB1 ARG 256 HD2 0.02 0.01 0.01 -0.04 3.22 3.23 2ofbB1 ARG 256 HD3 0.03 -0.02 0.02 -0.04 3.22 3.20 2ofbB1 ALA 257 H 0.06 -0.07 -0.19 -0.55 8.40 7.65 2ofbB1 ALA 257 HA 0.02 -0.01 0.27 -0.75 4.34 3.87 2ofbB1 ALA 257 HB3 0.00 -0.01 -0.09 -0.04 1.41 1.28 2ofbB1 SER 258 H 0.02 0.04 0.15 -0.55 8.46 8.13 2ofbB1 SER 258 HA 0.03 0.20 0.54 -0.75 4.49 4.50 2ofbB1 SER 258 HB2 0.04 0.04 0.07 -0.04 3.95 4.05 2ofbB1 SER 258 HB3 0.03 0.00 0.13 -0.04 3.93 4.05 2ofbB1 GLN 259 H 0.01 -0.07 -0.27 -0.55 8.47 7.59 2ofbB1 GLN 259 HA -0.02 0.34 0.82 -0.75 4.36 4.75 2ofbB1 GLN 259 HB2 -0.00 -0.15 0.17 -0.04 2.15 2.12 2ofbB1 GLN 259 HB3 -0.17 0.10 0.21 -0.04 2.02 2.11 2ofbB1 GLN 259 HG2 0.07 0.11 0.03 -0.04 2.40 2.57 2ofbB1 GLN 259 HG3 0.06 -0.10 -0.26 -0.04 2.39 2.05 2ofbB1 GLN 259 HE21 0.23 -0.02 0.03 -0.04 6.97 7.17 2ofbB1 GLN 259 HE22 0.13 -0.03 0.04 -0.04 7.69 7.78 2ofbB1 PRO 260 HA 0.00 -0.12 0.43 -0.51 4.44 4.25 2ofbB1 PRO 260 HB2 0.16 0.05 0.06 -0.04 2.28 2.51 2ofbB1 PRO 260 HB3 0.10 0.04 -0.01 -0.04 2.02 2.11 2ofbB1 PRO 260 HG2 0.07 -0.11 0.06 -0.04 2.03 2.01 2ofbB1 PRO 260 HG3 0.05 0.22 0.03 -0.04 2.03 2.29 2ofbB1 PRO 260 HD2 0.01 0.13 0.10 -0.04 3.68 3.89 2ofbB1 PRO 260 HD3 0.03 0.33 -0.48 -0.04 3.65 3.48 2ofbB1 THR 261 H -0.03 0.01 0.28 -0.55 8.28 7.99 2ofbB1 THR 261 HA -0.10 0.35 1.11 -0.75 4.39 4.99 2ofbB1 THR 261 HB -0.10 0.09 0.27 -0.04 4.32 4.55 2ofbB1 THR 261 HG23 0.02 -0.03 -0.02 -0.04 1.22 1.15 2ofbB1 PHE 262 H -0.42 0.51 0.44 -0.55 8.34 8.32 2ofbB1 PHE 262 HA 0.14 0.17 0.85 -0.75 4.62 5.02 2ofbB1 PHE 262 HB2 0.27 0.04 -0.02 -0.04 3.15 3.40 2ofbB1 PHE 262 HB3 0.10 0.06 -0.20 -0.04 3.06 2.98 2ofbB1 PHE 262 HD2 0.13 0.07 -0.45 -0.04 7.28 6.99 2ofbB1 PHE 262 HE2 -0.01 -0.02 -0.49 -0.04 7.38 6.81 2ofbB1 PHE 262 HZ -0.09 -0.03 -0.39 -0.04 7.32 6.77 2ofbB1 GLY 263 H 0.33 0.64 0.42 -0.55 8.43 9.28 2ofbB1 GLY 263 HA2 0.11 0.27 0.78 -0.51 4.01 4.66 2ofbB1 GLY 263 HA3 0.08 -0.02 0.52 -0.51 4.01 4.08 2ofbB1 PHE 264 H -0.07 0.63 0.39 -0.55 8.34 8.74 2ofbB1 PHE 264 HA -0.04 0.15 0.54 -0.75 4.62 4.52 2ofbB1 PHE 264 HB2 0.00 -0.01 -0.17 -0.04 3.15 2.93 2ofbB1 PHE 264 HB3 0.14 0.06 -0.12 -0.04 3.06 3.10 2ofbB1 PHE 264 HD2 0.18 0.03 -0.47 -0.04 7.28 6.98 2ofbB1 PHE 264 HE2 -0.31 0.00 -0.29 -0.04 7.38 6.74 2ofbB1 PHE 264 HZ -0.73 -0.02 -0.27 -0.04 7.32 6.26 2ofbB1 THR 265 H 0.12 0.67 0.38 -0.55 8.28 8.90 2ofbB1 THR 265 HA 0.02 0.23 1.08 -0.75 4.39 4.97 2ofbB1 THR 265 HB -0.01 0.01 0.21 -0.04 4.32 4.49 2ofbB1 THR 265 HG23 -0.04 -0.00 -0.15 -0.04 1.22 0.98 2ofbB1 VAL 266 H -0.11 0.76 0.34 -0.55 8.24 8.68 2ofbB1 VAL 266 HA -0.24 0.31 1.01 -0.75 4.13 4.47 2ofbB1 VAL 266 HB -0.92 -0.11 0.12 -0.04 2.12 1.17 2ofbB1 VAL 266 HG13 -1.43 0.01 -0.29 -0.04 0.97 -0.77 2ofbB1 VAL 266 HG23 -0.17 -0.01 -0.22 -0.04 0.95 0.51 2ofbB1 HIS 267 H -0.15 0.53 0.15 -0.55 8.41 8.39 2ofbB1 HIS 267 HA -0.26 0.10 0.84 -0.75 4.63 4.57 2ofbB1 HIS 267 HB2 -0.12 -0.04 0.07 -0.04 3.26 3.14 2ofbB1 HIS 267 HB3 -0.13 0.02 0.19 -0.04 3.20 3.25 2ofbB1 HIS 267 HD2 -0.05 -0.04 -0.00 -0.04 6.97 6.83 2ofbB1 HIS 267 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.64 2ofbB1 TRP 268 H -0.49 0.29 0.13 -0.55 7.97 7.36 2ofbB1 TRP 268 HA -0.14 0.01 0.47 -0.75 4.62 4.20 2ofbB1 TRP 268 HB2 -0.48 0.15 0.10 -0.04 3.23 2.96 2ofbB1 TRP 268 HB3 -0.99 -0.13 0.03 -0.04 3.23 2.11 2ofbB1 TRP 268 HD1 -0.23 0.10 -0.56 -0.04 7.22 6.48 2ofbB1 TRP 268 HE1 -0.18 -0.03 -0.20 -0.04 10.20 9.75 2ofbB1 TRP 268 HE3 0.15 0.04 0.01 -0.04 7.59 7.74 2ofbB1 TRP 268 HZ2 -0.21 -0.02 -0.10 -0.04 7.44 7.07 2ofbB1 TRP 268 HZ3 0.29 -0.02 -0.07 -0.04 7.13 7.29 2ofbB1 TRP 268 HH2 -0.31 -0.04 -0.13 -0.04 7.19 6.68 2ofbB1 ASN 269 H 0.27 0.17 0.20 -0.55 8.53 8.63 2ofbB1 ASN 269 HA 0.13 0.18 0.58 -0.75 4.76 4.90 2ofbB1 ASN 269 HB2 0.27 0.13 0.12 -0.04 2.88 3.36 2ofbB1 ASN 269 HB3 0.19 -0.03 0.17 -0.04 2.79 3.08 2ofbB1 ASN 269 HD21 0.08 -0.08 0.11 -0.04 7.03 7.11 2ofbB1 ASN 269 HD22 0.13 0.04 0.13 -0.04 7.74 8.00 2ofbB1 PHE 270 H -0.32 -0.05 -0.27 -0.55 8.34 7.14 2ofbB1 PHE 270 HA 0.05 0.23 0.84 -0.75 4.62 4.99 2ofbB1 PHE 270 HB2 0.02 0.04 0.12 -0.04 3.15 3.29 2ofbB1 PHE 270 HB3 0.06 0.07 -0.04 -0.04 3.06 3.11 2ofbB1 PHE 270 HD2 0.06 0.02 -0.11 -0.04 7.28 7.21 2ofbB1 PHE 270 HE2 0.07 0.00 -0.04 -0.04 7.38 7.37 2ofbB1 PHE 270 HZ -0.46 0.02 -0.05 -0.04 7.32 6.78 2ofbB1 SER 271 H -0.26 0.39 -0.09 -0.55 8.46 7.95 2ofbB1 SER 271 HA -0.10 0.13 0.74 -0.75 4.49 4.50 2ofbB1 SER 271 HB2 -0.47 0.05 -0.16 -0.04 3.95 3.33 2ofbB1 SER 271 HB3 -0.45 0.04 -0.03 -0.04 3.93 3.45 2ofbB1 GLU 272 H -0.08 0.11 0.16 -0.55 8.60 8.25 2ofbB1 GLU 272 HA -0.08 0.23 0.73 -0.75 4.29 4.41 2ofbB1 GLU 272 HB2 -0.05 -0.06 0.14 -0.04 2.09 2.07 2ofbB1 GLU 272 HB3 -0.04 0.02 0.16 -0.04 1.99 2.08 2ofbB1 GLU 272 HG2 -0.04 -0.03 -0.00 -0.04 2.34 2.22 2ofbB1 GLU 272 HG3 -0.03 0.00 0.02 -0.04 2.34 2.29 2ofbB1 SER 273 H -0.08 -0.12 -0.21 -0.55 8.46 7.50 2ofbB1 SER 273 HA -0.01 0.25 0.68 -0.75 4.49 4.66 2ofbB1 SER 273 HB2 0.01 0.14 0.02 -0.04 3.95 4.08 2ofbB1 SER 273 HB3 -0.06 -0.13 0.10 -0.04 3.93 3.79 2ofbB1 THR 274 H 0.07 0.57 0.38 -0.55 8.28 8.76 2ofbB1 THR 274 HA -0.05 0.18 0.90 -0.75 4.39 4.67 2ofbB1 THR 274 HB -0.00 -0.06 0.11 -0.04 4.32 4.33 2ofbB1 THR 274 HG23 -0.06 0.01 -0.10 -0.04 1.22 1.03 2ofbB1 THR 275 H -0.16 0.48 0.35 -0.55 8.28 8.41 2ofbB1 THR 275 HA 0.04 0.31 1.24 -0.75 4.39 5.23 2ofbB1 THR 275 HB 0.12 -0.06 0.06 -0.04 4.32 4.40 2ofbB1 THR 275 HG23 -0.50 0.01 -0.23 -0.04 1.22 0.46 2ofbB1 VAL 276 H -0.04 0.62 0.42 -0.55 8.24 8.68 2ofbB1 VAL 276 HA -0.03 0.28 1.11 -0.75 4.13 4.73 2ofbB1 VAL 276 HB -0.03 0.06 0.08 -0.04 2.12 2.19 2ofbB1 VAL 276 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.84 2ofbB1 VAL 276 HG23 -0.02 -0.01 0.08 -0.04 0.95 0.96 2ofbB1 PHE 277 H -0.13 0.66 0.36 -0.55 8.34 8.68 2ofbB1 PHE 277 HA 0.01 0.27 1.02 -0.75 4.62 5.16 2ofbB1 PHE 277 HB2 -1.48 -0.05 -0.01 -0.04 3.15 1.57 2ofbB1 PHE 277 HB3 -0.21 0.04 -0.14 -0.04 3.06 2.70 2ofbB1 PHE 277 HD2 -0.01 0.03 -0.28 -0.04 7.28 6.97 2ofbB1 PHE 277 HE2 0.04 -0.02 -0.25 -0.04 7.38 7.11 2ofbB1 PHE 277 HZ -0.09 -0.03 -0.21 -0.04 7.32 6.95 2ofbB1 THR 278 H 0.04 0.68 0.42 -0.55 8.28 8.87 2ofbB1 THR 278 HA -0.18 0.24 0.88 -0.75 4.39 4.57 2ofbB1 THR 278 HB -0.06 -0.05 0.07 -0.04 4.32 4.24 2ofbB1 THR 278 HG23 -0.13 0.02 0.19 -0.04 1.22 1.27 2ofbB1 GLY 279 H -0.79 0.53 0.40 -0.55 8.43 8.02 2ofbB1 GLY 279 HA2 -0.19 0.01 0.59 -0.51 4.01 3.91 2ofbB1 GLY 279 HA3 -0.27 0.18 0.52 -0.51 4.01 3.93 2ofbB1 GLN 280 H -0.08 0.50 0.36 -0.55 8.47 8.70 2ofbB1 GLN 280 HA -0.14 0.31 0.98 -0.75 4.36 4.75 2ofbB1 GLN 280 HB2 -0.20 -0.07 -0.11 -0.04 2.15 1.73 2ofbB1 GLN 280 HB3 -0.43 -0.08 0.04 -0.04 2.02 1.52 2ofbB1 GLN 280 HG2 -0.94 0.07 -0.32 -0.04 2.40 1.17 2ofbB1 GLN 280 HG3 -0.27 0.13 -0.36 -0.04 2.39 1.84 2ofbB1 GLN 280 HE21 -0.01 -0.13 0.01 -0.04 6.97 6.80 2ofbB1 GLN 280 HE22 -0.20 0.36 0.07 -0.04 7.69 7.88 2ofbB1 CYS 281 H -0.00 0.66 0.14 -0.55 8.50 8.76 2ofbB1 CYS 281 HA 0.04 0.18 1.01 -0.75 4.58 5.05 2ofbB1 CYS 281 HB2 -0.02 -0.06 -0.02 -0.04 2.97 2.83 2ofbB1 CYS 281 HB3 0.01 0.08 0.14 -0.04 2.97 3.16 2ofbB1 PHE 282 H 0.20 0.58 0.36 -0.55 8.34 8.93 2ofbB1 PHE 282 HA 0.07 0.15 0.90 -0.75 4.62 4.99 2ofbB1 PHE 282 HB2 0.09 -0.02 0.09 -0.04 3.15 3.27 2ofbB1 PHE 282 HB3 0.06 -0.01 -0.04 -0.04 3.06 3.03 2ofbB1 PHE 282 HD2 0.06 0.02 -0.01 -0.04 7.28 7.31 2ofbB1 PHE 282 HE2 0.04 -0.02 -0.02 -0.04 7.38 7.33 2ofbB1 PHE 282 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.23 2ofbB1 ILE 283 H 0.22 0.20 0.14 -0.55 8.25 8.25 2ofbB1 ILE 283 HA 0.13 0.29 0.76 -0.75 4.18 4.62 2ofbB1 ILE 283 HB 0.09 -0.05 0.09 -0.04 1.89 1.98 2ofbB1 ILE 283 HG12 0.09 0.04 -0.15 -0.04 1.49 1.44 2ofbB1 ILE 283 HG13 0.11 -0.10 -0.37 -0.04 1.21 0.80 2ofbB1 ILE 283 HG23 0.07 0.06 -0.18 -0.04 0.93 0.84 2ofbB1 ILE 283 HD13 0.06 0.03 -0.02 -0.04 0.88 0.90 2ofbB1 ASP 284 H 0.09 0.50 0.14 -0.55 8.40 8.58 2ofbB1 ASP 284 HA 0.06 0.19 0.67 -0.75 4.63 4.79 2ofbB1 ASP 284 HB2 0.03 -0.07 0.19 -0.04 2.71 2.82 2ofbB1 ASP 284 HB3 0.06 0.10 0.06 -0.04 2.70 2.87 2ofbB1 ARG 285 H 0.03 0.15 0.16 -0.55 8.46 8.25 2ofbB1 ARG 285 HA 0.03 0.16 0.40 -0.75 4.34 4.17 2ofbB1 ARG 285 HB2 0.02 -0.04 0.14 -0.04 1.90 1.97 2ofbB1 ARG 285 HB3 0.02 0.05 0.04 -0.04 1.80 1.86 2ofbB1 ARG 285 HG2 0.02 0.04 0.06 -0.04 1.67 1.75 2ofbB1 ARG 285 HG3 0.02 0.00 0.06 -0.04 1.67 1.71 2ofbB1 ARG 285 HD2 0.01 0.00 0.04 -0.04 3.22 3.24 2ofbB1 ARG 285 HD3 0.01 -0.01 0.04 -0.04 3.22 3.22 2ofbB1 ASN 286 H 0.03 -0.02 -0.24 -0.55 8.53 7.75 2ofbB1 ASN 286 HA 0.02 0.22 0.71 -0.75 4.76 4.96 2ofbB1 ASN 286 HB2 0.02 -0.07 0.02 -0.04 2.88 2.81 2ofbB1 ASN 286 HB3 0.02 0.07 0.13 -0.04 2.79 2.96 2ofbB1 ASN 286 HD21 0.01 0.00 -0.06 -0.04 7.03 6.95 2ofbB1 ASN 286 HD22 0.01 0.09 -0.03 -0.04 7.74 7.77 2ofbB1 GLY 287 H 0.04 0.39 -0.41 -0.55 8.43 7.91 2ofbB1 GLY 287 HA2 0.04 0.09 0.22 -0.51 4.01 3.85 2ofbB1 GLY 287 HA3 0.02 0.14 0.51 -0.51 4.01 4.17 2ofbB1 LYS 288 H 0.04 -0.11 -0.27 -0.55 8.42 7.53 2ofbB1 LYS 288 HA 0.04 0.14 0.57 -0.75 4.32 4.31 2ofbB1 LYS 288 HB2 0.04 0.01 0.00 -0.04 1.87 1.88 2ofbB1 LYS 288 HB3 0.06 -0.13 0.05 -0.04 1.79 1.73 2ofbB1 LYS 288 HG2 0.09 0.15 -0.17 -0.04 1.46 1.49 2ofbB1 LYS 288 HG3 0.05 0.04 0.05 -0.04 1.46 1.55 2ofbB1 LYS 288 HD2 0.04 0.01 -0.02 -0.04 1.69 1.68 2ofbB1 LYS 288 HD3 0.05 -0.09 -0.04 -0.04 1.68 1.56 2ofbB1 LYS 288 HE2 0.06 -0.03 -0.03 -0.04 2.99 2.95 2ofbB1 LYS 288 HE3 0.09 -0.01 -0.07 -0.04 2.99 2.95 2ofbB1 GLU 289 H 0.09 0.13 0.24 -0.55 8.60 8.52 2ofbB1 GLU 289 HA 0.18 0.42 0.96 -0.75 4.29 5.10 2ofbB1 GLU 289 HB2 0.21 -0.09 0.11 -0.04 2.09 2.28 2ofbB1 GLU 289 HB3 0.37 0.02 -0.05 -0.04 1.99 2.29 2ofbB1 GLU 289 HG2 0.15 0.07 -0.08 -0.04 2.34 2.44 2ofbB1 GLU 289 HG3 0.10 0.02 -0.06 -0.04 2.34 2.36 2ofbB1 VAL 290 H 0.25 0.58 0.36 -0.55 8.24 8.88 2ofbB1 VAL 290 HA 0.33 0.29 0.83 -0.75 4.13 4.82 2ofbB1 VAL 290 HB 0.20 0.01 -0.06 -0.04 2.12 2.22 2ofbB1 VAL 290 HG13 0.26 -0.01 -0.00 -0.04 0.97 1.18 2ofbB1 VAL 290 HG23 0.23 -0.00 -0.16 -0.04 0.95 0.97 2ofbB1 LEU 291 H 0.24 0.56 0.22 -0.55 8.37 8.85 2ofbB1 LEU 291 HA 0.15 0.30 1.00 -0.75 4.35 5.05 2ofbB1 LEU 291 HB2 0.09 -0.15 0.07 -0.04 1.64 1.61 2ofbB1 LEU 291 HB3 0.12 0.03 -0.15 -0.04 1.64 1.60 2ofbB1 LEU 291 HG -0.91 0.00 -0.17 -0.04 1.64 0.52 2ofbB1 LEU 291 HD13 -1.64 -0.00 -0.23 -0.04 0.93 -0.98 2ofbB1 LEU 291 HD23 -0.49 0.03 -0.25 -0.04 0.89 0.14 2ofbB1 LYS 292 H 0.26 0.62 0.25 -0.55 8.42 8.99 2ofbB1 LYS 292 HA 0.28 0.09 0.96 -0.75 4.32 4.89 2ofbB1 LYS 292 HB2 0.34 -0.01 0.24 -0.04 1.87 2.41 2ofbB1 LYS 292 HB3 0.21 -0.00 0.06 -0.04 1.79 2.02 2ofbB1 LYS 292 HG2 0.39 0.02 -0.10 -0.04 1.46 1.73 2ofbB1 LYS 292 HG3 0.29 -0.01 0.01 -0.04 1.46 1.71 2ofbB1 LYS 292 HD2 0.20 0.02 0.03 -0.04 1.69 1.90 2ofbB1 LYS 292 HD3 0.15 -0.01 -0.06 -0.04 1.68 1.72 2ofbB1 LYS 292 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 2ofbB1 LYS 292 HE3 0.10 0.01 -0.00 -0.04 2.99 3.06 2ofbB1 THR 293 H 0.33 0.51 0.34 -0.55 8.28 8.91 2ofbB1 THR 293 HA 0.13 0.29 1.21 -0.75 4.39 5.26 2ofbB1 THR 293 HB 0.38 0.08 -0.03 -0.04 4.32 4.71 2ofbB1 THR 293 HG23 0.43 -0.00 -0.47 -0.04 1.22 1.14 2ofbB1 MET 294 H 0.10 0.65 0.47 -0.55 8.47 9.15 2ofbB1 MET 294 HA 0.01 0.15 0.96 -0.75 4.52 4.89 2ofbB1 MET 294 HB2 -0.02 -0.02 0.15 -0.04 2.15 2.22 2ofbB1 MET 294 HB3 -0.10 0.05 0.18 -0.04 2.03 2.12 2ofbB1 MET 294 HG2 0.03 -0.05 -0.21 -0.04 2.63 2.36 2ofbB1 MET 294 HG3 -0.03 -0.02 0.01 -0.04 2.56 2.48 2ofbB1 MET 294 HE3 -0.12 0.00 -0.00 -0.04 2.10 1.94 2ofbB1 TRP 295 H -0.46 0.62 0.34 -0.55 7.97 7.93 2ofbB1 TRP 295 HA -0.25 0.27 1.11 -0.75 4.62 5.00 2ofbB1 TRP 295 HB2 -0.70 0.08 -0.03 -0.04 3.23 2.54 2ofbB1 TRP 295 HB3 -0.95 -0.04 -0.19 -0.04 3.23 2.01 2ofbB1 TRP 295 HD1 0.10 -0.04 -0.55 -0.04 7.22 6.69 2ofbB1 TRP 295 HE1 -0.04 0.27 -0.21 -0.04 10.20 10.19 2ofbB1 TRP 295 HE3 -0.16 0.04 -0.66 -0.04 7.59 6.77 2ofbB1 TRP 295 HZ2 -0.06 0.02 -0.10 -0.04 7.44 7.26 2ofbB1 TRP 295 HZ3 -0.07 -0.03 -0.37 -0.04 7.13 6.62 2ofbB1 TRP 295 HH2 -0.05 0.03 -0.20 -0.04 7.19 6.93 2ofbB1 LEU 296 H 0.07 0.55 0.39 -0.55 8.37 8.83 2ofbB1 LEU 296 HA 0.13 0.35 0.96 -0.75 4.35 5.03 2ofbB1 LEU 296 HB2 0.03 -0.08 0.16 -0.04 1.64 1.71 2ofbB1 LEU 296 HB3 0.04 0.04 0.02 -0.04 1.64 1.69 2ofbB1 LEU 296 HG -0.03 -0.06 -0.21 -0.04 1.64 1.31 2ofbB1 LEU 296 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2ofbB1 LEU 296 HD23 -0.05 0.03 0.03 -0.04 0.89 0.86 2ofbB1 LEU 297 H 0.29 0.70 0.24 -0.55 8.37 9.05 2ofbB1 LEU 297 HA 0.09 0.21 1.08 -0.75 4.35 4.98 2ofbB1 LEU 297 HB2 -0.01 -0.03 -0.11 -0.04 1.64 1.46 2ofbB1 LEU 297 HB3 0.24 -0.07 0.13 -0.04 1.64 1.90 2ofbB1 LEU 297 HG 0.02 0.05 -0.13 -0.04 1.64 1.54 2ofbB1 LEU 297 HD13 -0.25 -0.02 -0.11 -0.04 0.93 0.51 2ofbB1 LEU 297 HD23 -0.03 0.00 -0.40 -0.04 0.89 0.43 2ofbB1 ARG 298 H 0.05 0.69 0.39 -0.55 8.46 9.04 2ofbB1 ARG 298 HA 0.01 0.27 1.04 -0.75 4.34 4.91 2ofbB1 ARG 298 HB2 0.01 -0.05 0.07 -0.04 1.90 1.90 2ofbB1 ARG 298 HB3 0.02 -0.03 0.24 -0.04 1.80 1.99 2ofbB1 ARG 298 HG2 -0.00 -0.07 -0.04 -0.04 1.67 1.53 2ofbB1 ARG 298 HG3 -0.01 0.05 -0.34 -0.04 1.67 1.33 2ofbB1 ARG 298 HD2 -0.01 0.15 0.06 -0.04 3.22 3.38 2ofbB1 ARG 298 HD3 -0.00 -0.09 -0.03 -0.04 3.22 3.06 2ofbB1 SER 299 H -0.02 0.75 0.39 -0.55 8.46 9.03 2ofbB1 SER 299 HA -0.04 -0.00 0.80 -0.75 4.49 4.49 2ofbB1 SER 299 HB2 -0.07 0.08 0.10 -0.04 3.95 4.03 2ofbB1 SER 299 HB3 -0.07 0.05 -0.04 -0.04 3.93 3.82 2ofbB1 SER 300 H -0.05 0.05 0.05 -0.55 8.46 7.97 2ofbB1 SER 300 HA -0.04 0.12 0.69 -0.75 4.49 4.51 2ofbB1 SER 300 HB2 -0.04 0.14 0.03 -0.04 3.95 4.04 2ofbB1 SER 300 HB3 -0.05 -0.10 0.12 -0.04 3.93 3.86 2ofbB1 VAL 301 H -0.04 0.20 0.12 -0.55 8.24 7.97 2ofbB1 VAL 301 HA -0.14 0.20 0.81 -0.75 4.13 4.25 2ofbB1 VAL 301 HB -0.10 -0.15 0.07 -0.04 2.12 1.89 2ofbB1 VAL 301 HG13 -0.12 0.06 -0.26 -0.04 0.97 0.62 2ofbB1 VAL 301 HG23 0.01 0.01 -0.27 -0.04 0.95 0.66 2ofbB1 ASN 302 H -0.30 0.11 0.12 -0.55 8.53 7.92 2ofbB1 ASN 302 HA -0.07 0.12 0.14 -0.75 4.76 4.20 2ofbB1 ASN 302 HB2 -0.31 -0.06 0.10 -0.04 2.88 2.56 2ofbB1 ASN 302 HB3 -0.05 0.02 -0.03 -0.04 2.79 2.69 2ofbB1 ASN 302 HD21 -0.17 0.03 0.01 -0.04 7.03 6.86 2ofbB1 ASN 302 HD22 -0.24 -0.01 0.01 -0.04 7.74 7.46 2ofbB1 ASP 303 H 0.17 0.13 0.02 -0.55 8.40 8.18 2ofbB1 ASP 303 HA 0.07 0.23 0.44 -0.75 4.63 4.61 2ofbB1 ASP 303 HB2 0.08 -0.04 0.19 -0.04 2.71 2.90 2ofbB1 ASP 303 HB3 0.10 0.23 -0.09 -0.04 2.70 2.89 2ofbB1 ILE 304 H 0.07 0.24 0.15 -0.55 8.25 8.16 2ofbB1 ILE 304 HA 0.07 0.11 0.29 -0.75 4.18 3.90 2ofbB1 ILE 304 HB 0.04 0.05 0.14 -0.04 1.89 2.08 2ofbB1 ILE 304 HG12 0.05 0.01 0.02 -0.04 1.49 1.52 2ofbB1 ILE 304 HG13 0.05 0.00 0.11 -0.04 1.21 1.32 2ofbB1 ILE 304 HG23 0.04 0.01 -0.04 -0.04 0.93 0.90 2ofbB1 ILE 304 HD13 0.03 0.02 0.02 -0.04 0.88 0.91 2ofbB1 SER 305 H 0.07 0.07 -0.31 -0.55 8.46 7.75 2ofbB1 SER 305 HA 0.04 0.14 0.51 -0.75 4.49 4.43 2ofbB1 SER 305 HB2 -0.09 0.06 0.11 -0.04 3.95 3.99 2ofbB1 SER 305 HB3 -0.02 -0.01 0.07 -0.04 3.93 3.92 2ofbB1 TYR 306 H 0.23 0.44 -0.31 -0.55 8.29 8.10 2ofbB1 TYR 306 HA 0.09 0.22 0.86 -0.75 4.56 4.96 2ofbB1 TYR 306 HB2 -0.04 0.03 0.05 -0.04 3.06 3.05 2ofbB1 TYR 306 HB3 -0.14 0.03 0.13 -0.04 2.98 2.96 2ofbB1 TYR 306 HD2 0.01 -0.01 0.01 -0.04 7.15 7.11 2ofbB1 TYR 306 HE2 0.04 0.03 -0.03 -0.04 6.85 6.85 2ofbB1 ASP 307 H 0.12 0.45 -0.25 -0.55 8.40 8.17 2ofbB1 ASP 307 HA 0.00 0.04 0.20 -0.75 4.63 4.12 2ofbB1 ASP 307 HB2 0.07 -0.00 0.17 -0.04 2.71 2.91 2ofbB1 ASP 307 HB3 0.10 0.04 0.09 -0.04 2.70 2.89 2ofbB1 TRP 308 H 0.30 0.12 -0.35 -0.55 7.97 7.49 2ofbB1 TRP 308 HA 0.01 0.06 0.32 -0.75 4.62 4.25 2ofbB1 TRP 308 HB2 0.00 0.02 0.06 -0.04 3.23 3.27 2ofbB1 TRP 308 HB3 -0.00 -0.01 0.07 -0.04 3.23 3.24 2ofbB1 TRP 308 HD1 -0.03 0.08 -0.05 -0.04 7.22 7.18 2ofbB1 TRP 308 HE1 -0.04 0.02 0.06 -0.04 10.20 10.19 2ofbB1 TRP 308 HE3 0.01 0.00 -0.20 -0.04 7.59 7.36 2ofbB1 TRP 308 HZ2 0.02 -0.01 -0.00 -0.04 7.44 7.41 2ofbB1 TRP 308 HZ3 0.01 0.00 -0.04 -0.04 7.13 7.06 2ofbB1 TRP 308 HH2 0.02 -0.00 -0.01 -0.04 7.19 7.15 2ofbB1 LYS 309 H -0.94 0.39 -0.36 -0.55 8.42 6.95 2ofbB1 LYS 309 HA -0.50 0.19 0.80 -0.75 4.32 4.06 2ofbB1 LYS 309 HB2 -0.79 -0.01 0.15 -0.04 1.87 1.18 2ofbB1 LYS 309 HB3 -2.87 -0.05 0.01 -0.04 1.79 -1.16 2ofbB1 LYS 309 HG2 -0.68 0.26 0.04 -0.04 1.46 1.04 2ofbB1 LYS 309 HG3 -0.41 -0.02 -0.10 -0.04 1.46 0.89 2ofbB1 LYS 309 HD2 -0.51 -0.01 0.02 -0.04 1.69 1.15 2ofbB1 LYS 309 HD3 -0.36 -0.03 0.03 -0.04 1.68 1.29 2ofbB1 LYS 309 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.88 2ofbB1 LYS 309 HE3 -0.16 0.01 -0.00 -0.04 2.99 2.80 2ofbB1 ALA 310 H -0.16 0.48 -0.22 -0.55 8.40 7.95 2ofbB1 ALA 310 HA -0.13 0.09 0.41 -0.75 4.34 3.95 2ofbB1 ALA 310 HB3 -0.07 0.05 0.08 -0.04 1.41 1.43 2ofbB1 THR 311 H -0.05 0.20 -0.17 -0.55 8.28 7.72 2ofbB1 THR 311 HA 0.01 0.33 1.20 -0.75 4.39 5.18 2ofbB1 THR 311 HB 0.01 -0.01 0.11 -0.04 4.32 4.39 2ofbB1 THR 311 HG23 0.02 0.01 -0.15 -0.04 1.22 1.05 2ofbB1 LEU 312 H 0.07 0.59 0.34 -0.55 8.37 8.82 2ofbB1 LEU 312 HA 0.03 0.14 0.82 -0.75 4.35 4.59 2ofbB1 LEU 312 HB2 0.27 -0.04 0.14 -0.04 1.64 1.96 2ofbB1 LEU 312 HB3 0.26 0.03 0.04 -0.04 1.64 1.94 2ofbB1 LEU 312 HG 0.04 0.02 -0.05 -0.04 1.64 1.61 2ofbB1 LEU 312 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 2ofbB1 LEU 312 HD23 0.04 0.02 0.02 -0.04 0.89 0.92 2ofbB1 VAL 313 H -0.12 0.23 0.26 -0.55 8.24 8.05 2ofbB1 VAL 313 HA -0.44 0.33 1.03 -0.75 4.13 4.29 2ofbB1 VAL 313 HB -0.14 0.01 -0.05 -0.04 2.12 1.91 2ofbB1 VAL 313 HG13 -0.14 -0.01 0.01 -0.04 0.97 0.78 2ofbB1 VAL 313 HG23 -0.26 0.03 0.09 -0.04 0.95 0.77 2ofbB1 GLY 314 H -1.36 0.55 0.38 -0.55 8.43 7.45 2ofbB1 GLY 314 HA2 -0.56 0.08 0.45 -0.51 4.01 3.47 2ofbB1 GLY 314 HA3 -1.49 0.05 0.41 -0.51 4.01 2.46 2ofbB1 TYR 315 H -0.24 0.20 0.23 -0.55 8.29 7.93 2ofbB1 TYR 315 HA -0.08 0.21 1.05 -0.75 4.56 4.98 2ofbB1 TYR 315 HB2 0.04 0.14 0.20 -0.04 3.06 3.40 2ofbB1 TYR 315 HB3 -0.08 -0.02 0.00 -0.04 2.98 2.84 2ofbB1 TYR 315 HD2 0.03 -0.02 -0.09 -0.04 7.15 7.03 2ofbB1 TYR 315 HE2 0.04 -0.00 -0.01 -0.04 6.85 6.83 2ofbB1 ASN 316 H 0.44 0.69 0.23 -0.55 8.53 9.33 2ofbB1 ASN 316 HA 0.10 0.01 0.30 -0.75 4.76 4.43 2ofbB1 ASN 316 HB2 0.64 -0.00 -0.16 -0.04 2.88 3.32 2ofbB1 ASN 316 HB3 -0.20 -0.00 -0.18 -0.04 2.79 2.37 2ofbB1 ASN 316 HD21 0.05 -0.04 0.04 -0.04 7.03 7.04 2ofbB1 ASN 316 HD22 -0.04 -0.13 0.15 -0.04 7.74 7.69 2ofbB1 ASN 317 H 0.13 0.08 0.20 -0.55 8.53 8.39 2ofbB1 ASN 317 HA 0.30 0.40 1.07 -0.75 4.76 5.77 2ofbB1 ASN 317 HB2 0.17 -0.07 0.17 -0.04 2.88 3.11 2ofbB1 ASN 317 HB3 0.19 0.09 0.06 -0.04 2.79 3.09 2ofbB1 ASN 317 HD21 0.14 0.03 -0.03 -0.04 7.03 7.13 2ofbB1 ASN 317 HD22 0.24 -0.00 0.02 -0.04 7.74 7.95 2ofbB1 PHE 318 H 0.45 0.66 0.33 -0.55 8.34 9.22 2ofbB1 PHE 318 HA 0.19 0.30 1.15 -0.75 4.62 5.50 2ofbB1 PHE 318 HB2 -0.06 -0.07 0.03 -0.04 3.15 3.00 2ofbB1 PHE 318 HB3 0.21 0.07 -0.11 -0.04 3.06 3.18 2ofbB1 PHE 318 HD2 0.12 0.08 -0.34 -0.04 7.28 7.10 2ofbB1 PHE 318 HE2 0.13 0.00 -0.32 -0.04 7.38 7.15 2ofbB1 PHE 318 HZ -0.06 -0.01 -0.27 -0.04 7.32 6.94 2ofbB1 THR 319 H 0.35 0.60 0.37 -0.55 8.28 9.06 2ofbB1 THR 319 HA 0.46 0.22 0.82 -0.75 4.39 5.13 2ofbB1 THR 319 HB 0.14 0.04 0.15 -0.04 4.32 4.61 2ofbB1 THR 319 HG23 0.18 -0.00 -0.13 -0.04 1.22 1.23 2ofbB1 ARG 320 H 0.01 0.17 0.17 -0.55 8.46 8.26 2ofbB1 ARG 320 HA -0.64 0.19 0.60 -0.75 4.34 3.74 2ofbB1 ARG 320 HB2 -0.25 -0.02 0.10 -0.04 1.90 1.68 2ofbB1 ARG 320 HB3 -0.48 0.07 0.03 -0.04 1.80 1.38 2ofbB1 ARG 320 HG2 -2.14 0.05 -0.04 -0.04 1.67 -0.50 2ofbB1 ARG 320 HG3 -0.50 -0.05 0.05 -0.04 1.67 1.13 2ofbB1 ARG 320 HD2 -0.31 0.01 0.01 -0.04 3.22 2.89 2ofbB1 ARG 320 HD3 -0.29 -0.01 0.03 -0.04 3.22 2.90 2ofbB1 LEU 321 H -0.27 0.60 0.23 -0.55 8.37 8.38 2ofbB1 LEU 321 HA -0.05 0.04 0.60 -0.75 4.35 4.18 2ofbB1 LEU 321 HB2 -0.11 0.02 -0.08 -0.04 1.64 1.43 2ofbB1 LEU 321 HB3 -0.08 -0.02 -0.00 -0.04 1.64 1.49 2ofbB1 LEU 321 HG -0.03 -0.01 -0.07 -0.04 1.64 1.49 2ofbB1 LEU 321 HD13 -0.00 -0.00 -0.07 -0.04 0.93 0.82 2ofbB1 LEU 321 HD23 -0.01 -0.00 -0.20 -0.04 0.89 0.64 2ofbB1 SER 322 H -0.05 0.16 0.08 -0.55 8.46 8.10 2ofbB1 SER 322 HA -0.05 0.04 0.16 -0.75 4.49 3.89 2ofbB1 SER 322 HB2 -0.04 -0.01 0.04 -0.04 3.95 3.90 2ofbB1 SER 322 HB3 -0.05 -0.04 -0.23 -0.04 3.93 3.57