============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 5 0.840 -1.691 -21.929 -1.576 -99.200 -91.000 TRP 11 1.040 -13.008 -24.539 -0.758 -99.200 -91.000 TRP6 11 1.020 -12.615 -23.335 -2.754 -99.200 -91.000 TRP 23 1.040 -14.841 -27.647 -22.130 -99.200 -91.000 TRP6 23 1.020 -14.049 -26.524 -20.204 -99.200 -91.000 HIS 59 0.900 -18.996 -10.433 -16.861 -99.200 -91.000 TRP 63 1.040 -13.642 -15.757 -17.077 -99.200 -91.000 TRP6 63 1.020 -15.385 -16.541 -18.476 -99.200 -91.000 TYR 78 0.840 -4.434 -25.062 -23.933 -99.200 -91.000 TYR 79 0.840 -11.708 -22.898 -23.166 -99.200 -91.000 TYR 82 0.840 -8.934 -24.085 -18.360 -99.200 -91.000 HIS 101 0.900 -1.939 -28.709 -16.662 -99.200 -91.000 PHE 113 1.000 -19.077 -24.670 -18.176 -99.200 -91.000 HIS 115 0.900 -28.796 -27.462 -19.953 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ogbB1 SER 0 HA 0.02 0.02 0.23 -0.75 4.49 4.01 2ogbB1 SER 0 HB2 0.02 -0.05 0.11 -0.04 3.95 3.99 2ogbB1 SER 0 HB3 0.02 0.11 0.09 -0.04 3.93 4.11 2ogbB1 THR 193 H 0.03 0.16 0.13 -0.55 8.28 8.05 2ogbB1 THR 193 HA 0.05 0.19 0.46 -0.75 4.39 4.34 2ogbB1 THR 193 HB 0.02 0.05 0.09 -0.04 4.32 4.44 2ogbB1 THR 193 HG23 0.00 0.02 0.03 -0.04 1.22 1.23 2ogbB1 ILE 194 H 0.04 0.04 -0.15 -0.55 8.25 7.63 2ogbB1 ILE 194 HA 0.05 0.18 0.61 -0.75 4.18 4.26 2ogbB1 ILE 194 HB 0.03 -0.04 0.08 -0.04 1.89 1.92 2ogbB1 ILE 194 HG12 0.02 -0.09 0.03 -0.04 1.49 1.42 2ogbB1 ILE 194 HG13 0.02 0.05 0.02 -0.04 1.21 1.26 2ogbB1 ILE 194 HG23 0.02 0.02 -0.10 -0.04 0.93 0.83 2ogbB1 ILE 194 HD13 0.02 0.03 -0.02 -0.04 0.88 0.87 2ogbB1 GLU 195 H 0.05 0.10 -0.19 -0.55 8.60 8.01 2ogbB1 GLU 195 HA 0.03 0.04 0.36 -0.75 4.29 3.96 2ogbB1 GLU 195 HB2 0.06 0.23 0.15 -0.04 2.09 2.49 2ogbB1 GLU 195 HB3 0.03 0.00 0.01 -0.04 1.99 1.99 2ogbB1 GLU 195 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 2ogbB1 GLU 195 HG3 0.02 -0.10 0.06 -0.04 2.34 2.28 2ogbB1 TYR 196 H 0.17 0.44 -0.14 -0.55 8.29 8.21 2ogbB1 TYR 196 HA 0.04 0.03 0.37 -0.75 4.56 4.25 2ogbB1 TYR 196 HB2 0.03 0.08 0.10 -0.04 3.06 3.23 2ogbB1 TYR 196 HB3 0.03 0.05 0.02 -0.04 2.98 3.03 2ogbB1 TYR 196 HD2 0.04 0.01 -0.08 -0.04 7.15 7.08 2ogbB1 TYR 196 HE2 0.04 0.03 0.03 -0.04 6.85 6.91 2ogbB1 ASN 197 H 0.13 0.35 -0.59 -0.55 8.53 7.88 2ogbB1 ASN 197 HA 0.19 0.12 0.64 -0.75 4.76 4.96 2ogbB1 ASN 197 HB2 0.09 0.16 0.19 -0.04 2.88 3.28 2ogbB1 ASN 197 HB3 0.07 0.02 0.08 -0.04 2.79 2.92 2ogbB1 ASN 197 HD21 0.06 -0.01 0.03 -0.04 7.03 7.07 2ogbB1 ASN 197 HD22 0.09 0.02 0.03 -0.04 7.74 7.84 2ogbB1 GLU 198 H 0.05 0.40 -0.05 -0.55 8.60 8.45 2ogbB1 GLU 198 HA 0.05 0.09 0.51 -0.75 4.29 4.19 2ogbB1 GLU 198 HB2 0.03 0.03 0.09 -0.04 2.09 2.19 2ogbB1 GLU 198 HB3 0.03 -0.01 0.12 -0.04 1.99 2.09 2ogbB1 GLU 198 HG2 0.02 0.36 0.33 -0.04 2.34 3.01 2ogbB1 GLU 198 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.27 2ogbB1 ILE 199 H -0.03 0.37 -0.10 -0.55 8.25 7.95 2ogbB1 ILE 199 HA 0.09 0.05 0.44 -0.75 4.18 4.01 2ogbB1 ILE 199 HB -0.44 0.07 0.14 -0.04 1.89 1.61 2ogbB1 ILE 199 HG12 -0.07 -0.06 0.02 -0.04 1.49 1.34 2ogbB1 ILE 199 HG13 -0.06 0.23 0.04 -0.04 1.21 1.37 2ogbB1 ILE 199 HG23 -0.10 0.01 -0.10 -0.04 0.93 0.70 2ogbB1 ILE 199 HD13 -0.07 -0.02 -0.11 -0.04 0.88 0.64 2ogbB1 LEU 200 H -0.13 0.55 -0.19 -0.55 8.37 8.05 2ogbB1 LEU 200 HA -0.03 0.02 0.38 -0.75 4.35 3.96 2ogbB1 LEU 200 HB2 0.22 0.04 0.18 -0.04 1.64 2.03 2ogbB1 LEU 200 HB3 0.11 0.12 0.18 -0.04 1.64 2.02 2ogbB1 LEU 200 HG 0.07 0.01 -0.12 -0.04 1.64 1.56 2ogbB1 LEU 200 HD13 0.16 -0.01 0.03 -0.04 0.93 1.07 2ogbB1 LEU 200 HD23 0.14 -0.02 0.01 -0.04 0.89 0.98 2ogbB1 GLU 201 H 0.06 0.39 -0.38 -0.55 8.60 8.11 2ogbB1 GLU 201 HA 0.04 -0.02 0.39 -0.75 4.29 3.94 2ogbB1 GLU 201 HB2 0.06 0.02 0.17 -0.04 2.09 2.30 2ogbB1 GLU 201 HB3 0.08 0.10 0.30 -0.04 1.99 2.44 2ogbB1 GLU 201 HG2 0.08 0.06 -0.18 -0.04 2.34 2.26 2ogbB1 GLU 201 HG3 0.05 -0.04 0.03 -0.04 2.34 2.34 2ogbB1 TRP 202 H 0.24 0.76 -0.01 -0.55 7.97 8.41 2ogbB1 TRP 202 HA -0.02 0.04 0.42 -0.75 4.62 4.31 2ogbB1 TRP 202 HB2 -0.03 0.02 0.11 -0.04 3.23 3.29 2ogbB1 TRP 202 HB3 -0.05 -0.00 0.23 -0.04 3.23 3.37 2ogbB1 TRP 202 HD1 -0.02 0.14 -0.18 -0.04 7.22 7.13 2ogbB1 TRP 202 HE1 -0.01 0.01 -0.30 -0.04 10.20 9.86 2ogbB1 TRP 202 HE3 -0.06 0.02 -0.00 -0.04 7.59 7.50 2ogbB1 TRP 202 HZ2 -0.01 0.01 -0.09 -0.04 7.44 7.31 2ogbB1 TRP 202 HZ3 -0.04 -0.01 -0.11 -0.04 7.13 6.93 2ogbB1 TRP 202 HH2 -0.01 -0.00 -0.13 -0.04 7.19 7.01 2ogbB1 VAL 203 H 0.08 0.67 -0.00 -0.55 8.24 8.43 2ogbB1 VAL 203 HA -0.75 -0.02 0.30 -0.75 4.13 2.91 2ogbB1 VAL 203 HB -0.07 0.08 0.12 -0.04 2.12 2.21 2ogbB1 VAL 203 HG13 -0.14 -0.01 -0.15 -0.04 0.97 0.63 2ogbB1 VAL 203 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.91 2ogbB1 ASN 204 H -0.08 0.49 -0.31 -0.55 8.53 8.09 2ogbB1 ASN 204 HA -0.09 0.02 0.41 -0.75 4.76 4.35 2ogbB1 ASN 204 HB2 -0.02 0.10 0.10 -0.04 2.88 3.02 2ogbB1 ASN 204 HB3 -0.03 -0.10 0.08 -0.04 2.79 2.70 2ogbB1 ASN 204 HD21 0.01 -0.09 -0.01 -0.04 7.03 6.90 2ogbB1 ASN 204 HD22 -0.03 0.02 -0.01 -0.04 7.74 7.68 2ogbB1 SER 205 H -0.14 0.49 -0.26 -0.55 8.46 8.01 2ogbB1 SER 205 HA -0.06 -0.03 0.56 -0.75 4.49 4.21 2ogbB1 SER 205 HB2 -0.01 -0.13 0.14 -0.04 3.95 3.90 2ogbB1 SER 205 HB3 -0.00 -0.06 0.14 -0.04 3.93 3.97 2ogbB1 LEU 206 H -0.30 0.38 -0.32 -0.55 8.37 7.58 2ogbB1 LEU 206 HA -0.18 0.00 0.58 -0.75 4.35 4.00 2ogbB1 LEU 206 HB2 -0.35 0.13 0.07 -0.04 1.64 1.46 2ogbB1 LEU 206 HB3 -0.27 -0.03 0.03 -0.04 1.64 1.34 2ogbB1 LEU 206 HG -1.02 0.16 -0.04 -0.04 1.64 0.71 2ogbB1 LEU 206 HD13 -1.05 -0.04 -0.12 -0.04 0.93 -0.32 2ogbB1 LEU 206 HD23 -0.34 0.01 -0.06 -0.04 0.89 0.46 2ogbB1 GLN 207 H -0.10 0.09 0.23 -0.55 8.47 8.15 2ogbB1 GLN 207 HA -0.06 0.17 0.72 -0.75 4.36 4.43 2ogbB1 GLN 207 HB2 -0.05 -0.08 0.10 -0.04 2.15 2.08 2ogbB1 GLN 207 HB3 -0.04 0.06 0.11 -0.04 2.02 2.11 2ogbB1 GLN 207 HG2 -0.05 0.02 0.09 -0.04 2.40 2.43 2ogbB1 GLN 207 HG3 -0.03 -0.09 0.05 -0.04 2.39 2.28 2ogbB1 GLN 207 HE21 -0.04 -0.05 -0.05 -0.04 6.97 6.80 2ogbB1 GLN 207 HE22 -0.05 0.17 -0.06 -0.04 7.69 7.72 2ogbB1 PRO 208 HA -0.05 0.21 0.68 -0.51 4.44 4.77 2ogbB1 PRO 208 HB2 -0.02 0.05 0.05 -0.04 2.28 2.32 2ogbB1 PRO 208 HB3 -0.03 0.02 0.14 -0.04 2.02 2.11 2ogbB1 PRO 208 HG2 -0.03 0.06 0.14 -0.04 2.03 2.15 2ogbB1 PRO 208 HG3 -0.02 -0.02 0.11 -0.04 2.03 2.06 2ogbB1 PRO 208 HD2 -0.04 0.03 0.29 -0.04 3.68 3.92 2ogbB1 PRO 208 HD3 -0.04 0.22 0.25 -0.04 3.65 4.04 2ogbB1 ALA 209 H -0.03 0.73 0.34 -0.55 8.40 8.89 2ogbB1 ALA 209 HA -0.06 0.27 1.00 -0.75 4.34 4.80 2ogbB1 ALA 209 HB3 -0.08 -0.04 -0.27 -0.04 1.41 0.97 2ogbB1 ARG 210 H -0.09 0.60 0.21 -0.55 8.46 8.63 2ogbB1 ARG 210 HA -0.02 0.22 0.88 -0.75 4.34 4.66 2ogbB1 ARG 210 HB2 -0.02 0.07 -0.09 -0.04 1.90 1.82 2ogbB1 ARG 210 HB3 -0.06 -0.13 0.07 -0.04 1.80 1.63 2ogbB1 ARG 210 HG2 -0.04 -0.01 -0.32 -0.04 1.67 1.26 2ogbB1 ARG 210 HG3 0.02 0.10 -0.02 -0.04 1.67 1.72 2ogbB1 ARG 210 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.14 2ogbB1 ARG 210 HD3 -0.02 -0.10 -0.08 -0.04 3.22 2.98 2ogbB1 VAL 211 H -0.16 0.30 0.00 -0.55 8.24 7.82 2ogbB1 VAL 211 HA -0.62 0.04 0.56 -0.75 4.13 3.35 2ogbB1 VAL 211 HB -1.40 0.09 0.01 -0.04 2.12 0.77 2ogbB1 VAL 211 HG13 -2.04 -0.02 -0.36 -0.04 0.97 -1.50 2ogbB1 VAL 211 HG23 -0.80 0.02 -0.23 -0.04 0.95 -0.10 2ogbB1 THR 212 H -0.37 0.35 0.12 -0.55 8.28 7.84 2ogbB1 THR 212 HA -0.08 0.22 0.77 -0.75 4.39 4.55 2ogbB1 THR 212 HB -0.05 -0.05 0.06 -0.04 4.32 4.24 2ogbB1 THR 212 HG23 -0.08 0.04 -0.05 -0.04 1.22 1.09 2ogbB1 ARG 213 H -0.36 0.12 -0.08 -0.55 8.46 7.60 2ogbB1 ARG 213 HA 0.04 0.21 0.95 -0.75 4.34 4.78 2ogbB1 ARG 213 HB2 -0.01 0.11 0.13 -0.04 1.90 2.09 2ogbB1 ARG 213 HB3 0.06 -0.05 0.07 -0.04 1.80 1.84 2ogbB1 ARG 213 HG2 0.00 0.16 -0.22 -0.04 1.67 1.58 2ogbB1 ARG 213 HG3 -0.05 -0.08 -0.26 -0.04 1.67 1.25 2ogbB1 ARG 213 HD2 0.01 -0.03 -0.11 -0.04 3.22 3.05 2ogbB1 ARG 213 HD3 0.02 0.00 -0.05 -0.04 3.22 3.15 2ogbB1 TRP 214 H 0.26 0.28 -0.16 -0.55 7.97 7.80 2ogbB1 TRP 214 HA 0.43 0.12 0.25 -0.75 4.62 4.68 2ogbB1 TRP 214 HB2 0.16 -0.04 0.02 -0.04 3.23 3.32 2ogbB1 TRP 214 HB3 0.37 0.10 -0.05 -0.04 3.23 3.60 2ogbB1 TRP 214 HD1 0.08 -0.03 -0.10 -0.04 7.22 7.12 2ogbB1 TRP 214 HE1 0.07 0.07 -0.08 -0.04 10.20 10.22 2ogbB1 TRP 214 HE3 0.34 0.02 -0.07 -0.04 7.59 7.83 2ogbB1 TRP 214 HZ2 0.12 0.07 -0.11 -0.04 7.44 7.48 2ogbB1 TRP 214 HZ3 -0.01 0.04 -0.13 -0.04 7.13 6.99 2ogbB1 TRP 214 HH2 0.11 0.01 -0.12 -0.04 7.19 7.15 2ogbB1 GLY 215 H 0.28 0.02 -0.27 -0.55 8.43 7.91 2ogbB1 GLY 215 HA2 0.23 0.14 0.39 -0.51 4.01 4.26 2ogbB1 GLY 215 HA3 0.18 -0.05 0.23 -0.51 4.01 3.86 2ogbB1 GLY 216 H 0.25 0.35 -0.48 -0.55 8.43 8.00 2ogbB1 GLY 216 HA2 0.14 0.07 0.44 -0.51 4.01 4.15 2ogbB1 GLY 216 HA3 0.20 -0.06 0.25 -0.51 4.01 3.89 2ogbB1 ILE 218 HA -0.03 -0.23 0.13 -0.75 4.18 3.30 2ogbB1 ILE 218 HB -0.07 0.14 0.14 -0.04 1.89 2.06 2ogbB1 ILE 218 HG12 -0.02 -0.09 -0.07 -0.04 1.49 1.26 2ogbB1 ILE 218 HG13 -0.05 0.15 0.39 -0.04 1.21 1.67 2ogbB1 ILE 218 HG23 -0.07 -0.06 -0.15 -0.04 0.93 0.62 2ogbB1 ILE 218 HD13 -0.03 -0.04 -0.10 -0.04 0.88 0.67 2ogbB1 SER 219 H 0.00 0.03 0.12 -0.55 8.46 8.06 2ogbB1 SER 219 HA -0.18 0.28 0.55 -0.75 4.49 4.39 2ogbB1 SER 219 HB2 -0.05 -0.02 0.14 -0.04 3.95 3.97 2ogbB1 SER 219 HB3 0.22 0.10 0.10 -0.04 3.93 4.31 2ogbB1 THR 220 H -0.20 0.02 -0.32 -0.55 8.28 7.24 2ogbB1 THR 220 HA -1.09 0.18 0.96 -0.75 4.39 3.68 2ogbB1 THR 220 HB -0.11 -0.03 0.14 -0.04 4.32 4.28 2ogbB1 THR 220 HG23 -0.21 -0.02 -0.13 -0.04 1.22 0.81 2ogbB1 PRO 221 HA -0.05 -0.07 0.47 -0.51 4.44 4.27 2ogbB1 PRO 221 HB2 -0.02 -0.09 -0.05 -0.04 2.28 2.08 2ogbB1 PRO 221 HB3 -0.06 0.13 0.07 -0.04 2.02 2.12 2ogbB1 PRO 221 HG2 -0.01 -0.12 -0.02 -0.04 2.03 1.84 2ogbB1 PRO 221 HG3 -0.09 0.39 0.03 -0.04 2.03 2.33 2ogbB1 PRO 221 HD2 -0.62 0.08 -0.11 -0.04 3.68 2.99 2ogbB1 PRO 221 HD3 -0.25 0.57 -0.12 -0.04 3.65 3.80 2ogbB1 ASP 222 H -0.01 0.03 0.20 -0.55 8.40 8.07 2ogbB1 ASP 222 HA 0.01 0.20 0.51 -0.75 4.63 4.60 2ogbB1 ASP 222 HB2 -0.00 -0.02 0.20 -0.04 2.71 2.84 2ogbB1 ASP 222 HB3 -0.01 0.12 0.17 -0.04 2.70 2.95 2ogbB1 ALA 223 H -0.01 0.16 0.16 -0.55 8.40 8.17 2ogbB1 ALA 223 HA -0.01 0.18 0.37 -0.75 4.34 4.12 2ogbB1 ALA 223 HB3 -0.02 0.02 0.09 -0.04 1.41 1.47 2ogbB1 VAL 224 H -0.01 0.06 -0.14 -0.55 8.24 7.60 2ogbB1 VAL 224 HA -0.01 0.10 0.43 -0.75 4.13 3.91 2ogbB1 VAL 224 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 2ogbB1 VAL 224 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.84 2ogbB1 VAL 224 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 2ogbB1 LEU 225 H -0.01 0.04 -0.21 -0.55 8.37 7.65 2ogbB1 LEU 225 HA -0.00 0.04 0.34 -0.75 4.35 3.97 2ogbB1 LEU 225 HB2 -0.01 -0.07 0.10 -0.04 1.64 1.62 2ogbB1 LEU 225 HB3 -0.01 0.08 0.08 -0.04 1.64 1.75 2ogbB1 LEU 225 HG -0.01 0.11 -0.21 -0.04 1.64 1.48 2ogbB1 LEU 225 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 2ogbB1 LEU 225 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 2ogbB1 GLN 226 H -0.00 0.50 -0.25 -0.55 8.47 8.17 2ogbB1 GLN 226 HA 0.01 0.10 0.34 -0.75 4.36 4.05 2ogbB1 GLN 226 HB2 -0.01 0.04 0.06 -0.04 2.15 2.20 2ogbB1 GLN 226 HB3 -0.00 -0.02 -0.07 -0.04 2.02 1.89 2ogbB1 GLN 226 HG2 0.01 0.07 -0.08 -0.04 2.40 2.36 2ogbB1 GLN 226 HG3 0.01 0.17 -0.19 -0.04 2.39 2.33 2ogbB1 GLN 226 HE21 -0.05 -0.08 -0.09 -0.04 6.97 6.70 2ogbB1 GLN 226 HE22 0.02 0.08 -0.35 -0.04 7.69 7.40 2ogbB1 ALA 227 H -0.01 0.48 -0.20 -0.55 8.40 8.13 2ogbB1 ALA 227 HA -0.01 0.00 0.41 -0.75 4.34 3.99 2ogbB1 ALA 227 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2ogbB1 VAL 228 H -0.00 0.59 -0.13 -0.55 8.24 8.14 2ogbB1 VAL 228 HA 0.00 -0.01 0.44 -0.75 4.13 3.81 2ogbB1 VAL 228 HB 0.00 0.13 0.16 -0.04 2.12 2.37 2ogbB1 VAL 228 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 2ogbB1 VAL 228 HG23 -0.00 0.01 -0.00 -0.04 0.95 0.92 2ogbB1 ILE 229 H 0.01 0.63 -0.13 -0.55 8.25 8.21 2ogbB1 ILE 229 HA 0.03 0.02 0.40 -0.75 4.18 3.87 2ogbB1 ILE 229 HB 0.02 0.11 0.10 -0.04 1.89 2.09 2ogbB1 ILE 229 HG12 0.01 0.16 0.03 -0.04 1.49 1.66 2ogbB1 ILE 229 HG13 0.02 0.05 -0.07 -0.04 1.21 1.17 2ogbB1 ILE 229 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.80 2ogbB1 ILE 229 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.75 2ogbB1 LYS 230 H 0.01 0.59 -0.16 -0.55 8.42 8.31 2ogbB1 LYS 230 HA -0.00 0.02 0.36 -0.75 4.32 3.94 2ogbB1 LYS 230 HB2 -0.01 0.09 0.07 -0.04 1.87 1.98 2ogbB1 LYS 230 HB3 -0.01 0.09 0.14 -0.04 1.79 1.97 2ogbB1 LYS 230 HG2 -0.03 -0.05 -0.18 -0.04 1.46 1.16 2ogbB1 LYS 230 HG3 -0.03 -0.02 -0.06 -0.04 1.46 1.31 2ogbB1 LYS 230 HD2 -0.02 0.03 -0.07 -0.04 1.69 1.58 2ogbB1 LYS 230 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.56 2ogbB1 LYS 230 HE2 -0.04 -0.05 -0.14 -0.04 2.99 2.72 2ogbB1 LYS 230 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.84 2ogbB1 ARG 231 H -0.00 0.54 -0.25 -0.55 8.46 8.20 2ogbB1 ARG 231 HA -0.01 -0.04 0.37 -0.75 4.34 3.90 2ogbB1 ARG 231 HB2 -0.00 0.01 0.12 -0.04 1.90 1.99 2ogbB1 ARG 231 HB3 0.00 0.22 0.17 -0.04 1.80 2.15 2ogbB1 ARG 231 HG2 0.00 -0.01 -0.20 -0.04 1.67 1.42 2ogbB1 ARG 231 HG3 -0.00 -0.06 0.01 -0.04 1.67 1.57 2ogbB1 ARG 231 HD2 0.00 0.07 -0.01 -0.04 3.22 3.24 2ogbB1 ARG 231 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.11 2ogbB1 SER 232 H 0.02 0.44 -0.20 -0.55 8.46 8.18 2ogbB1 SER 232 HA 0.03 -0.01 0.38 -0.75 4.49 4.13 2ogbB1 SER 232 HB2 0.04 0.10 0.06 -0.04 3.95 4.11 2ogbB1 SER 232 HB3 0.05 0.08 -0.07 -0.04 3.93 3.95 2ogbB1 LEU 233 H 0.04 0.51 -0.27 -0.55 8.37 8.10 2ogbB1 LEU 233 HA 0.17 0.05 0.40 -0.75 4.35 4.22 2ogbB1 LEU 233 HB2 -0.01 0.14 0.17 -0.04 1.64 1.89 2ogbB1 LEU 233 HB3 -0.08 -0.11 -0.05 -0.04 1.64 1.36 2ogbB1 LEU 233 HG 0.08 0.17 -0.06 -0.04 1.64 1.78 2ogbB1 LEU 233 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 2ogbB1 LEU 233 HD23 0.30 -0.01 -0.10 -0.04 0.89 1.03 2ogbB1 VAL 234 H -0.03 0.66 -0.05 -0.55 8.24 8.26 2ogbB1 VAL 234 HA -0.13 0.02 0.38 -0.75 4.13 3.64 2ogbB1 VAL 234 HB -0.03 0.13 0.16 -0.04 2.12 2.33 2ogbB1 VAL 234 HG13 -0.05 -0.02 -0.11 -0.04 0.97 0.74 2ogbB1 VAL 234 HG23 -0.07 0.03 -0.00 -0.04 0.95 0.86 2ogbB1 GLU 235 H 0.01 0.71 -0.12 -0.55 8.60 8.65 2ogbB1 GLU 235 HA 0.01 -0.03 0.38 -0.75 4.29 3.89 2ogbB1 GLU 235 HB2 0.03 0.14 0.10 -0.04 2.09 2.32 2ogbB1 GLU 235 HB3 0.03 -0.07 0.04 -0.04 1.99 1.94 2ogbB1 GLU 235 HG2 0.01 0.36 0.02 -0.04 2.34 2.69 2ogbB1 GLU 235 HG3 0.01 -0.07 -0.05 -0.04 2.34 2.19 2ogbB1 SER 236 H 0.09 0.44 -0.41 -0.55 8.46 8.03 2ogbB1 SER 236 HA 0.14 0.02 0.49 -0.75 4.49 4.39 2ogbB1 SER 236 HB2 0.30 -0.04 0.13 -0.04 3.95 4.30 2ogbB1 SER 236 HB3 0.20 0.05 0.14 -0.04 3.93 4.28 2ogbB1 GLY 237 H 0.01 0.43 -0.57 -0.55 8.43 7.76 2ogbB1 GLY 237 HA2 -0.04 -0.01 0.24 -0.51 4.01 3.68 2ogbB1 GLY 237 HA3 0.09 0.08 0.64 -0.51 4.01 4.31 2ogbB1 CYS 238 H -0.36 0.44 -0.01 -0.55 8.50 8.03 2ogbB1 CYS 238 HA -2.44 0.07 0.32 -0.75 4.58 1.78 2ogbB1 CYS 238 HB2 -0.80 0.16 -0.05 -0.04 2.97 2.23 2ogbB1 CYS 238 HB3 -0.52 -0.13 -0.21 -0.04 2.97 2.07 2ogbB1 PRO 239 HA -0.20 0.08 0.50 -0.51 4.44 4.31 2ogbB1 PRO 239 HB2 -0.12 -0.15 0.04 -0.04 2.28 2.00 2ogbB1 PRO 239 HB3 -0.12 0.11 0.08 -0.04 2.02 2.05 2ogbB1 PRO 239 HG2 -0.25 -0.11 0.11 -0.04 2.03 1.74 2ogbB1 PRO 239 HG3 -0.09 0.04 0.05 -0.04 2.03 1.98 2ogbB1 PRO 239 HD2 -1.24 0.11 0.20 -0.04 3.68 2.71 2ogbB1 PRO 239 HD3 -0.40 0.34 0.21 -0.04 3.65 3.76 2ogbB1 ALA 240 H -0.12 0.20 0.18 -0.55 8.40 8.11 2ogbB1 ALA 240 HA -0.12 0.07 0.33 -0.75 4.34 3.87 2ogbB1 ALA 240 HB3 -0.07 0.02 0.09 -0.04 1.41 1.42 2ogbB1 SER 241 H -0.09 0.03 -0.50 -0.55 8.46 7.35 2ogbB1 SER 241 HA -0.04 0.10 0.42 -0.75 4.49 4.22 2ogbB1 SER 241 HB2 -0.02 0.05 0.02 -0.04 3.95 3.96 2ogbB1 SER 241 HB3 -0.03 -0.04 0.05 -0.04 3.93 3.87 2ogbB1 ILE 242 H -0.12 0.37 -0.12 -0.55 8.25 7.83 2ogbB1 ILE 242 HA -0.03 0.26 1.06 -0.75 4.18 4.72 2ogbB1 ILE 242 HB -0.01 0.03 0.01 -0.04 1.89 1.87 2ogbB1 ILE 242 HG12 -0.16 -0.05 0.02 -0.04 1.49 1.26 2ogbB1 ILE 242 HG13 -0.21 0.06 -0.22 -0.04 1.21 0.80 2ogbB1 ILE 242 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.71 2ogbB1 ILE 242 HD13 0.03 0.02 -0.09 -0.04 0.88 0.79 2ogbB1 VAL 243 H -0.16 0.35 -0.06 -0.55 8.24 7.82 2ogbB1 VAL 243 HA -0.14 0.08 0.22 -0.75 4.13 3.53 2ogbB1 VAL 243 HB -0.11 -0.04 -0.01 -0.04 2.12 1.91 2ogbB1 VAL 243 HG13 -0.10 0.00 -0.19 -0.04 0.97 0.65 2ogbB1 VAL 243 HG23 -0.28 0.12 -0.32 -0.04 0.95 0.43 2ogbB1 ASN 244 H -0.06 0.19 -0.22 -0.55 8.53 7.90 2ogbB1 ASN 244 HA -0.03 0.07 0.41 -0.75 4.76 4.45 2ogbB1 ASN 244 HB2 -0.03 0.04 -0.01 -0.04 2.88 2.84 2ogbB1 ASN 244 HB3 -0.02 0.02 -0.00 -0.04 2.79 2.74 2ogbB1 ASN 244 HD21 -0.04 -0.01 -0.01 -0.04 7.03 6.93 2ogbB1 ASN 244 HD22 -0.03 0.05 -0.01 -0.04 7.74 7.71 2ogbB1 GLU 245 H -0.02 0.19 -0.35 -0.55 8.60 7.87 2ogbB1 GLU 245 HA 0.00 0.06 0.50 -0.75 4.29 4.09 2ogbB1 GLU 245 HB2 0.01 0.10 0.13 -0.04 2.09 2.29 2ogbB1 GLU 245 HB3 0.02 0.10 0.11 -0.04 1.99 2.17 2ogbB1 GLU 245 HG2 0.00 -0.03 0.00 -0.04 2.34 2.28 2ogbB1 GLU 245 HG3 -0.01 -0.12 0.01 -0.04 2.34 2.18 2ogbB1 LEU 246 H 0.00 0.44 -0.15 -0.55 8.37 8.12 2ogbB1 LEU 246 HA 0.07 0.21 0.27 -0.75 4.35 4.14 2ogbB1 LEU 246 HB2 0.02 0.06 0.02 -0.04 1.64 1.70 2ogbB1 LEU 246 HB3 0.09 0.01 -0.21 -0.04 1.64 1.48 2ogbB1 LEU 246 HG 0.03 0.05 -0.18 -0.04 1.64 1.50 2ogbB1 LEU 246 HD13 0.13 -0.02 -0.20 -0.04 0.93 0.80 2ogbB1 LEU 246 HD23 0.11 0.05 -0.30 -0.04 0.89 0.70 2ogbB1 ILE 247 H 0.01 0.43 -0.17 -0.55 8.25 7.97 2ogbB1 ILE 247 HA 0.04 0.08 0.31 -0.75 4.18 3.86 2ogbB1 ILE 247 HB -0.01 0.03 0.06 -0.04 1.89 1.93 2ogbB1 ILE 247 HG12 0.00 0.10 -0.02 -0.04 1.49 1.53 2ogbB1 ILE 247 HG13 -0.01 -0.10 -0.04 -0.04 1.21 1.02 2ogbB1 ILE 247 HG23 -0.00 -0.02 -0.20 -0.04 0.93 0.67 2ogbB1 ILE 247 HD13 0.03 0.02 -0.16 -0.04 0.88 0.73 2ogbB1 GLU 248 H 0.01 0.39 -0.36 -0.55 8.60 8.10 2ogbB1 GLU 248 HA -0.03 -0.05 0.41 -0.75 4.29 3.86 2ogbB1 GLU 248 HB2 0.00 0.13 0.18 -0.04 2.09 2.36 2ogbB1 GLU 248 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.94 2ogbB1 GLU 248 HG2 -0.03 -0.10 0.04 -0.04 2.34 2.20 2ogbB1 GLU 248 HG3 -0.02 0.25 0.10 -0.04 2.34 2.64 2ogbB1 ASN 249 H 0.06 0.30 -0.72 -0.55 8.53 7.63 2ogbB1 ASN 249 HA 0.08 0.08 0.74 -0.75 4.76 4.91 2ogbB1 ASN 249 HB2 0.13 0.09 0.27 -0.04 2.88 3.33 2ogbB1 ASN 249 HB3 0.25 -0.07 0.22 -0.04 2.79 3.15 2ogbB1 ASN 249 HD21 0.06 -0.09 0.00 -0.04 7.03 6.96 2ogbB1 ASN 249 HD22 0.08 0.19 -0.00 -0.04 7.74 7.97 2ogbB1 ALA 250 H 0.03 0.33 -0.48 -0.55 8.40 7.74 2ogbB1 ALA 250 HA 0.39 0.49 0.88 -0.75 4.34 5.34 2ogbB1 ALA 250 HB3 0.08 -0.02 0.04 -0.04 1.41 1.46 2ogbB1 HIS 251 H -0.30 0.16 -0.12 -0.55 8.41 7.60 2ogbB1 HIS 251 HA -0.75 0.32 0.94 -0.75 4.63 4.39 2ogbB1 HIS 251 HB2 -0.25 0.04 -0.09 -0.04 3.26 2.92 2ogbB1 HIS 251 HB3 -0.30 -0.00 0.08 -0.04 3.20 2.94 2ogbB1 HIS 251 HD2 -0.16 0.17 -0.02 -0.04 6.97 6.92 2ogbB1 HIS 251 HE1 -0.13 -0.05 0.07 -0.04 7.75 7.59 2ogbB1 GLU 252 H -1.11 0.77 0.38 -0.55 8.60 8.09 2ogbB1 GLU 252 HA -0.62 0.13 0.39 -0.75 4.29 3.43 2ogbB1 GLU 252 HB2 -0.22 -0.14 0.20 -0.04 2.09 1.90 2ogbB1 GLU 252 HB3 -0.06 0.05 0.02 -0.04 1.99 1.96 2ogbB1 GLU 252 HG2 -0.02 0.10 0.10 -0.04 2.34 2.49 2ogbB1 GLU 252 HG3 -0.40 0.20 0.16 -0.04 2.34 2.27 2ogbB1 ARG 253 H 0.32 0.05 -0.15 -0.55 8.46 8.14 2ogbB1 ARG 253 HA -0.00 0.03 0.41 -0.75 4.34 4.02 2ogbB1 ARG 253 HB2 -0.08 -0.03 0.10 -0.04 1.90 1.85 2ogbB1 ARG 253 HB3 -0.08 -0.07 0.11 -0.04 1.80 1.73 2ogbB1 ARG 253 HG2 -0.26 -0.03 -0.04 -0.04 1.67 1.29 2ogbB1 ARG 253 HG3 -0.18 0.09 -0.16 -0.04 1.67 1.38 2ogbB1 ARG 253 HD2 -0.27 -0.04 -0.00 -0.04 3.22 2.87 2ogbB1 ARG 253 HD3 -0.58 -0.05 0.02 -0.04 3.22 2.58 2ogbB1 SER 254 H -0.16 0.49 -0.35 -0.55 8.46 7.88 2ogbB1 SER 254 HA 0.02 0.13 0.99 -0.75 4.49 4.87 2ogbB1 SER 254 HB2 -0.05 0.12 0.19 -0.04 3.95 4.17 2ogbB1 SER 254 HB3 0.03 -0.07 0.06 -0.04 3.93 3.91 2ogbB1 TRP 255 H 0.08 0.24 -0.05 -0.55 7.97 7.69 2ogbB1 TRP 255 HA 0.01 0.10 0.46 -0.75 4.62 4.44 2ogbB1 TRP 255 HB2 0.02 0.02 -0.04 -0.04 3.23 3.19 2ogbB1 TRP 255 HB3 0.01 -0.01 -0.10 -0.04 3.23 3.10 2ogbB1 TRP 255 HD1 -0.00 -0.01 -0.15 -0.04 7.22 7.01 2ogbB1 TRP 255 HE1 -0.03 0.38 -0.06 -0.04 10.20 10.45 2ogbB1 TRP 255 HE3 -0.00 0.18 -0.11 -0.04 7.59 7.61 2ogbB1 TRP 255 HZ2 -0.11 0.24 0.01 -0.04 7.44 7.54 2ogbB1 TRP 255 HZ3 -0.04 -0.11 -0.02 -0.04 7.13 6.91 2ogbB1 TRP 255 HH2 -0.14 0.07 -0.16 -0.04 7.19 6.91 2ogbB1 PRO 256 HA 0.11 0.06 0.49 -0.51 4.44 4.58 2ogbB1 PRO 256 HB2 0.06 0.04 -0.04 -0.04 2.28 2.29 2ogbB1 PRO 256 HB3 0.07 0.15 -0.09 -0.04 2.02 2.10 2ogbB1 PRO 256 HG2 0.01 -0.05 -0.00 -0.04 2.03 1.95 2ogbB1 PRO 256 HG3 0.00 0.15 -0.04 -0.04 2.03 2.10 2ogbB1 PRO 256 HD2 0.07 0.11 0.14 -0.04 3.68 3.96 2ogbB1 PRO 256 HD3 0.13 0.21 0.06 -0.04 3.65 4.00 2ogbB1 GLN 257 H 0.07 0.12 0.16 -0.55 8.47 8.28 2ogbB1 GLN 257 HA 0.09 0.02 0.38 -0.75 4.36 4.10 2ogbB1 GLN 257 HB2 0.05 -0.00 0.11 -0.04 2.15 2.28 2ogbB1 GLN 257 HB3 0.05 -0.04 0.06 -0.04 2.02 2.06 2ogbB1 GLN 257 HG2 0.05 0.04 0.13 -0.04 2.40 2.58 2ogbB1 GLN 257 HG3 0.04 -0.03 0.06 -0.04 2.39 2.42 2ogbB1 GLN 257 HE21 0.05 0.03 0.01 -0.04 6.97 7.02 2ogbB1 GLN 257 HE22 0.05 0.03 0.05 -0.04 7.69 7.77 2ogbB1 GLY 258 H 0.07 0.62 -0.16 -0.55 8.43 8.42 2ogbB1 GLY 258 HA2 0.09 -0.04 0.37 -0.51 4.01 3.92 2ogbB1 GLY 258 HA3 0.08 0.07 0.26 -0.51 4.01 3.92 2ogbB1 LEU 259 H 0.12 0.32 -0.72 -0.55 8.37 7.54 2ogbB1 LEU 259 HA 0.14 0.13 0.63 -0.75 4.35 4.49 2ogbB1 LEU 259 HB2 0.00 0.06 -0.14 -0.04 1.64 1.53 2ogbB1 LEU 259 HB3 -0.34 -0.03 0.01 -0.04 1.64 1.23 2ogbB1 LEU 259 HG -0.10 -0.03 -0.42 -0.04 1.64 1.05 2ogbB1 LEU 259 HD13 -0.69 -0.00 -0.10 -0.04 0.93 0.10 2ogbB1 LEU 259 HD23 -0.34 0.09 -0.13 -0.04 0.89 0.47 2ogbB1 ALA 260 H 0.16 0.16 0.02 -0.55 8.40 8.20 2ogbB1 ALA 260 HA 0.29 0.16 0.32 -0.75 4.34 4.35 2ogbB1 ALA 260 HB3 0.12 0.00 -0.01 -0.04 1.41 1.48 2ogbB1 THR 261 H 0.13 0.14 -0.13 -0.55 8.28 7.87 2ogbB1 THR 261 HA 0.10 0.31 1.07 -0.75 4.39 5.11 2ogbB1 THR 261 HB 0.06 -0.09 0.13 -0.04 4.32 4.38 2ogbB1 THR 261 HG23 0.06 0.04 -0.15 -0.04 1.22 1.13 2ogbB1 LEU 262 H 0.07 0.17 0.15 -0.55 8.37 8.22 2ogbB1 LEU 262 HA 0.11 0.19 0.37 -0.75 4.35 4.27 2ogbB1 LEU 262 HB2 0.06 0.06 0.14 -0.04 1.64 1.86 2ogbB1 LEU 262 HB3 0.05 -0.08 0.13 -0.04 1.64 1.71 2ogbB1 LEU 262 HG 0.05 -0.02 -0.20 -0.04 1.64 1.43 2ogbB1 LEU 262 HD13 0.08 0.02 0.05 -0.04 0.93 1.04 2ogbB1 LEU 262 HD23 0.04 -0.00 0.01 -0.04 0.89 0.90 2ogbB1 GLU 263 H 0.05 0.04 -0.16 -0.55 8.60 7.99 2ogbB1 GLU 263 HA 0.03 0.07 0.39 -0.75 4.29 4.03 2ogbB1 GLU 263 HB2 0.04 -0.01 0.02 -0.04 2.09 2.09 2ogbB1 GLU 263 HB3 0.03 0.05 0.00 -0.04 1.99 2.03 2ogbB1 GLU 263 HG2 0.03 0.03 0.02 -0.04 2.34 2.38 2ogbB1 GLU 263 HG3 0.04 -0.08 0.07 -0.04 2.34 2.32 2ogbB1 THR 264 H 0.07 -0.01 -0.29 -0.55 8.28 7.50 2ogbB1 THR 264 HA 0.03 0.04 0.39 -0.75 4.39 4.09 2ogbB1 THR 264 HB 0.10 -0.03 -0.04 -0.04 4.32 4.32 2ogbB1 THR 264 HG23 0.08 0.15 -0.08 -0.04 1.22 1.33 2ogbB1 ARG 265 H 0.11 0.40 -0.26 -0.55 8.46 8.15 2ogbB1 ARG 265 HA 0.19 0.16 0.40 -0.75 4.34 4.33 2ogbB1 ARG 265 HB2 0.16 -0.05 0.07 -0.04 1.90 2.04 2ogbB1 ARG 265 HB3 0.25 -0.04 -0.07 -0.04 1.80 1.91 2ogbB1 ARG 265 HG2 0.26 0.04 -0.01 -0.04 1.67 1.92 2ogbB1 ARG 265 HG3 0.21 0.08 -0.17 -0.04 1.67 1.75 2ogbB1 ARG 265 HD2 0.23 0.00 -0.05 -0.04 3.22 3.36 2ogbB1 ARG 265 HD3 0.27 0.14 -0.04 -0.04 3.22 3.55 2ogbB1 GLN 266 H 0.05 0.44 -0.21 -0.55 8.47 8.19 2ogbB1 GLN 266 HA 0.01 -0.01 0.30 -0.75 4.36 3.90 2ogbB1 GLN 266 HB2 0.02 0.13 0.17 -0.04 2.15 2.42 2ogbB1 GLN 266 HB3 0.01 -0.11 0.12 -0.04 2.02 2.00 2ogbB1 GLN 266 HG2 0.05 -0.07 0.02 -0.04 2.40 2.36 2ogbB1 GLN 266 HG3 0.06 0.37 0.08 -0.04 2.39 2.86 2ogbB1 GLN 266 HE21 0.03 -0.06 -0.02 -0.04 6.97 6.88 2ogbB1 GLN 266 HE22 0.04 0.01 -0.01 -0.04 7.69 7.69 2ogbB1 ASN 268 HA -0.18 -0.20 0.31 -0.75 4.76 3.93 2ogbB1 ASN 268 HB2 -0.22 0.23 0.10 -0.04 2.88 2.96 2ogbB1 ASN 268 HB3 -0.27 -0.13 0.14 -0.04 2.79 2.49 2ogbB1 ASN 268 HD21 0.06 -0.17 0.06 -0.04 7.03 6.94 2ogbB1 ASN 268 HD22 0.08 0.30 0.08 -0.04 7.74 8.17 2ogbB1 ARG 269 H -0.26 0.45 -1.10 -0.55 8.46 7.00 2ogbB1 ARG 269 HA -0.47 0.06 0.29 -0.75 4.34 3.46 2ogbB1 ARG 269 HB2 -0.09 0.20 0.16 -0.04 1.90 2.13 2ogbB1 ARG 269 HB3 -0.11 -0.14 0.16 -0.04 1.80 1.68 2ogbB1 ARG 269 HG2 0.01 -0.02 -0.15 -0.04 1.67 1.46 2ogbB1 ARG 269 HG3 0.08 -0.04 -0.02 -0.04 1.67 1.65 2ogbB1 ARG 269 HD2 0.08 -0.10 -0.01 -0.04 3.22 3.16 2ogbB1 ARG 269 HD3 0.02 0.06 0.03 -0.04 3.22 3.29 2ogbB1 ARG 270 H -0.19 0.11 -0.15 -0.55 8.46 7.68 2ogbB1 ARG 270 HA -0.10 0.02 0.35 -0.75 4.34 3.86 2ogbB1 ARG 270 HB2 -0.09 0.02 -0.04 -0.04 1.90 1.75 2ogbB1 ARG 270 HB3 -0.08 -0.02 0.09 -0.04 1.80 1.74 2ogbB1 ARG 270 HG2 -0.15 0.06 0.05 -0.04 1.67 1.59 2ogbB1 ARG 270 HG3 -0.15 -0.55 0.03 -0.04 1.67 0.97 2ogbB1 ARG 270 HD2 -0.13 0.00 -0.01 -0.04 3.22 3.03 2ogbB1 ARG 270 HD3 -0.10 -0.02 0.01 -0.04 3.22 3.07 2ogbB1 TYR 271 H -0.14 0.09 -0.19 -0.55 8.29 7.49 2ogbB1 TYR 271 HA -0.21 -0.01 0.38 -0.75 4.56 3.97 2ogbB1 TYR 271 HB2 -0.23 -0.10 0.12 -0.04 3.06 2.81 2ogbB1 TYR 271 HB3 -0.31 0.19 0.07 -0.04 2.98 2.89 2ogbB1 TYR 271 HD2 -0.15 -0.02 0.04 -0.04 7.15 6.98 2ogbB1 TYR 271 HE2 -0.11 -0.02 -0.03 -0.04 6.85 6.64 2ogbB1 TYR 272 H -0.64 0.57 -0.14 -0.55 8.29 7.52 2ogbB1 TYR 272 HA -1.06 0.02 0.27 -0.75 4.56 3.04 2ogbB1 TYR 272 HB2 -2.02 0.07 0.00 -0.04 3.06 1.07 2ogbB1 TYR 272 HB3 -2.66 -0.06 0.00 -0.04 2.98 0.22 2ogbB1 TYR 272 HD2 -0.41 -0.12 -0.07 -0.04 7.15 6.51 2ogbB1 TYR 272 HE2 -0.05 0.01 -0.07 -0.04 6.85 6.69 2ogbB1 GLU 273 H -0.31 0.34 -0.57 -0.55 8.60 7.51 2ogbB1 GLU 273 HA 0.25 0.02 0.41 -0.75 4.29 4.22 2ogbB1 GLU 273 HB2 -0.00 0.11 0.09 -0.04 2.09 2.25 2ogbB1 GLU 273 HB3 0.10 -0.09 0.11 -0.04 1.99 2.08 2ogbB1 GLU 273 HG2 0.30 -0.03 0.05 -0.04 2.34 2.61 2ogbB1 GLU 273 HG3 -0.10 0.15 0.08 -0.04 2.34 2.43 2ogbB1 ASN 274 H -0.18 0.76 -0.28 -0.55 8.53 8.28 2ogbB1 ASN 274 HA 0.07 0.06 0.62 -0.75 4.76 4.75 2ogbB1 ASN 274 HB2 -0.21 0.14 0.04 -0.04 2.88 2.81 2ogbB1 ASN 274 HB3 0.08 -0.08 0.06 -0.04 2.79 2.82 2ogbB1 ASN 274 HD21 0.14 -0.12 -0.01 -0.04 7.03 7.00 2ogbB1 ASN 274 HD22 0.53 0.04 0.04 -0.04 7.74 8.31 2ogbB1 TYR 275 H -0.07 0.46 -0.23 -0.55 8.29 7.90 2ogbB1 TYR 275 HA -0.06 -0.00 0.36 -0.75 4.56 4.09 2ogbB1 TYR 275 HB2 0.11 0.17 0.06 -0.04 3.06 3.37 2ogbB1 TYR 275 HB3 0.07 -0.05 -0.22 -0.04 2.98 2.74 2ogbB1 TYR 275 HD2 -0.31 0.01 0.02 -0.04 7.15 6.83 2ogbB1 TYR 275 HE2 -0.61 0.04 -0.07 -0.04 6.85 6.16 2ogbB1 VAL 276 H 0.22 0.15 0.13 -0.55 8.24 8.19 2ogbB1 VAL 276 HA 0.12 0.13 0.78 -0.75 4.13 4.40 2ogbB1 VAL 276 HB 0.14 0.00 0.19 -0.04 2.12 2.41 2ogbB1 VAL 276 HG13 0.04 -0.02 -0.06 -0.04 0.97 0.88 2ogbB1 VAL 276 HG23 0.16 0.01 0.07 -0.04 0.95 1.15 2ogbB1 ALA 277 H 0.08 0.27 0.10 -0.55 8.40 8.30 2ogbB1 ALA 277 HA -0.01 0.32 1.15 -0.75 4.34 5.05 2ogbB1 ALA 277 HB3 0.05 0.00 -0.13 -0.04 1.41 1.29 2ogbB1 LYS 278 H -0.05 0.66 0.37 -0.55 8.42 8.84 2ogbB1 LYS 278 HA -0.08 0.23 1.00 -0.75 4.32 4.72 2ogbB1 LYS 278 HB2 -0.17 -0.08 0.06 -0.04 1.87 1.64 2ogbB1 LYS 278 HB3 -0.20 0.05 -0.06 -0.04 1.79 1.54 2ogbB1 LYS 278 HG2 -0.09 -0.06 -0.24 -0.04 1.46 1.02 2ogbB1 LYS 278 HG3 -0.20 0.02 -0.09 -0.04 1.46 1.15 2ogbB1 LYS 278 HD2 -0.13 0.14 -0.41 -0.04 1.69 1.25 2ogbB1 LYS 278 HD3 -0.08 0.03 -0.25 -0.04 1.68 1.35 2ogbB1 LYS 278 HE2 -0.06 -0.04 -0.12 -0.04 2.99 2.74 2ogbB1 LYS 278 HE3 -0.05 -0.07 -0.19 -0.04 2.99 2.64 2ogbB1 ARG 279 H -0.08 0.76 0.19 -0.55 8.46 8.78 2ogbB1 ARG 279 HA -0.04 0.10 0.57 -0.75 4.34 4.22 2ogbB1 ARG 279 HB2 -0.05 0.04 -0.15 -0.04 1.90 1.69 2ogbB1 ARG 279 HB3 -0.05 -0.06 0.04 -0.04 1.80 1.68 2ogbB1 ARG 279 HG2 -0.03 -0.10 -0.16 -0.04 1.67 1.33 2ogbB1 ARG 279 HG3 -0.02 -0.02 -0.55 -0.04 1.67 1.04 2ogbB1 ARG 279 HD2 -0.03 0.20 0.09 -0.04 3.22 3.44 2ogbB1 ARG 279 HD3 -0.06 -0.09 -0.15 -0.04 3.22 2.88 2ogbB1 ILE 280 H 0.01 0.51 0.24 -0.55 8.25 8.45 2ogbB1 ILE 280 HA 0.07 0.09 0.54 -0.75 4.18 4.12 2ogbB1 ILE 280 HB 0.05 -0.02 0.01 -0.04 1.89 1.89 2ogbB1 ILE 280 HG12 0.14 0.00 -0.16 -0.04 1.49 1.44 2ogbB1 ILE 280 HG13 0.06 0.00 -0.25 -0.04 1.21 0.98 2ogbB1 ILE 280 HG23 0.08 0.01 -0.24 -0.04 0.93 0.74 2ogbB1 ILE 280 HD13 0.09 -0.02 -0.24 -0.04 0.88 0.67 2ogbB1 PRO 281 HA 0.00 -0.04 0.39 -0.51 4.44 4.28 2ogbB1 PRO 281 HB2 0.02 -0.01 -0.02 -0.04 2.28 2.22 2ogbB1 PRO 281 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 2ogbB1 PRO 281 HG2 0.07 0.03 0.06 -0.04 2.03 2.14 2ogbB1 PRO 281 HG3 0.07 0.08 0.09 -0.04 2.03 2.23 2ogbB1 PRO 281 HD2 0.10 0.06 0.20 -0.04 3.68 4.00 2ogbB1 PRO 281 HD3 0.02 0.37 0.30 -0.04 3.65 4.30 2ogbB1 GLY 282 H 0.00 0.11 0.15 -0.55 8.43 8.15 2ogbB1 GLY 282 HA2 0.00 -0.05 0.33 -0.51 4.01 3.79 2ogbB1 GLY 282 HA3 0.01 0.06 0.45 -0.51 4.01 4.02 2ogbB1 LYS 283 H 0.01 0.45 -0.24 -0.55 8.42 8.09 2ogbB1 LYS 283 HA 0.01 0.13 0.91 -0.75 4.32 4.61 2ogbB1 LYS 283 HB2 0.03 0.11 -0.13 -0.04 1.87 1.84 2ogbB1 LYS 283 HB3 0.03 -0.05 -0.10 -0.04 1.79 1.63 2ogbB1 LYS 283 HG2 0.02 0.06 -0.54 -0.04 1.46 0.96 2ogbB1 LYS 283 HG3 0.03 -0.02 -0.16 -0.04 1.46 1.26 2ogbB1 LYS 283 HD2 0.01 -0.05 -0.06 -0.04 1.69 1.55 2ogbB1 LYS 283 HD3 0.01 0.10 0.03 -0.04 1.68 1.78 2ogbB1 LYS 283 HE2 0.01 0.02 -0.13 -0.04 2.99 2.86 2ogbB1 LYS 283 HE3 0.01 -0.08 -0.06 -0.04 2.99 2.82 2ogbB1 GLN 284 H 0.01 0.18 0.05 -0.55 8.47 8.16 2ogbB1 GLN 284 HA -0.01 0.10 0.55 -0.75 4.36 4.24 2ogbB1 GLN 284 HB2 0.01 0.11 0.17 -0.04 2.15 2.40 2ogbB1 GLN 284 HB3 0.04 -0.06 -0.02 -0.04 2.02 1.94 2ogbB1 GLN 284 HG2 -0.01 -0.02 -0.05 -0.04 2.40 2.28 2ogbB1 GLN 284 HG3 -0.03 0.13 -0.11 -0.04 2.39 2.34 2ogbB1 GLN 284 HE21 -0.03 0.26 0.01 -0.04 6.97 7.17 2ogbB1 GLN 284 HE22 -0.02 -0.02 -0.13 -0.04 7.69 7.49 2ogbB1 ALA 285 H 0.03 0.63 -0.32 -0.55 8.40 8.20 2ogbB1 ALA 285 HA 0.21 0.14 0.63 -0.75 4.34 4.56 2ogbB1 ALA 285 HB3 0.07 0.03 -0.07 -0.04 1.41 1.40 2ogbB1 VAL 286 H 0.13 0.30 0.18 -0.55 8.24 8.30 2ogbB1 VAL 286 HA 0.01 0.19 1.02 -0.75 4.13 4.60 2ogbB1 VAL 286 HB -0.02 0.06 -0.06 -0.04 2.12 2.05 2ogbB1 VAL 286 HG13 -0.08 -0.03 -0.42 -0.04 0.97 0.39 2ogbB1 VAL 286 HG23 0.09 -0.00 -0.27 -0.04 0.95 0.73 2ogbB1 VAL 287 H -0.02 0.66 0.34 -0.55 8.24 8.68 2ogbB1 VAL 287 HA 0.03 0.33 1.00 -0.75 4.13 4.74 2ogbB1 VAL 287 HB -0.04 -0.02 0.06 -0.04 2.12 2.08 2ogbB1 VAL 287 HG13 0.11 -0.01 -0.11 -0.04 0.97 0.91 2ogbB1 VAL 287 HG23 0.18 -0.01 -0.20 -0.04 0.95 0.87 2ogbB1 VAL 288 H -0.04 0.75 0.28 -0.55 8.24 8.68 2ogbB1 VAL 288 HA -0.07 0.32 0.82 -0.75 4.13 4.45 2ogbB1 VAL 288 HB -0.29 -0.01 0.10 -0.04 2.12 1.88 2ogbB1 VAL 288 HG13 -0.29 0.03 0.01 -0.04 0.97 0.67 2ogbB1 VAL 288 HG23 -0.37 0.01 -0.27 -0.04 0.95 0.27 2ogbB1 ALA 290 HA 0.04 0.05 0.08 -0.75 4.34 3.75 2ogbB1 ALA 290 HB3 0.06 -0.00 -0.13 -0.04 1.41 1.30 2ogbB1 CYS 291 H 0.10 0.27 0.14 -0.55 8.50 8.47 2ogbB1 CYS 291 HA 0.09 0.01 0.31 -0.75 4.58 4.24 2ogbB1 CYS 291 HB2 0.20 -0.03 0.15 -0.04 2.97 3.24 2ogbB1 CYS 291 HB3 0.23 -0.02 0.15 -0.04 2.97 3.29 2ogbB1 GLU 292 H 0.07 0.14 -0.83 -0.55 8.60 7.43 2ogbB1 GLU 292 HA 0.07 0.15 0.91 -0.75 4.29 4.66 2ogbB1 GLU 292 HB2 0.04 -0.06 -0.08 -0.04 2.09 1.95 2ogbB1 GLU 292 HB3 0.04 0.09 0.00 -0.04 1.99 2.08 2ogbB1 GLU 292 HG2 0.05 0.01 0.09 -0.04 2.34 2.45 2ogbB1 GLU 292 HG3 0.04 -0.03 0.10 -0.04 2.34 2.41 2ogbB1 ASN 293 H 0.07 0.82 0.03 -0.55 8.53 8.91 2ogbB1 ASN 293 HA 0.16 0.14 0.91 -0.75 4.76 5.21 2ogbB1 ASN 293 HB2 0.04 0.04 0.05 -0.04 2.88 2.97 2ogbB1 ASN 293 HB3 -0.01 0.06 0.19 -0.04 2.79 3.00 2ogbB1 ASN 293 HD21 0.06 0.52 0.13 -0.04 7.03 7.69 2ogbB1 ASN 293 HD22 0.04 -0.09 -0.08 -0.04 7.74 7.57 2ogbB1 GLN 294 H 0.11 0.13 -0.13 -0.55 8.47 8.04 2ogbB1 GLN 294 HA 0.03 0.15 0.40 -0.75 4.36 4.18 2ogbB1 GLN 294 HB2 0.08 -0.02 -0.02 -0.04 2.15 2.14 2ogbB1 GLN 294 HB3 0.05 -0.04 0.02 -0.04 2.02 2.01 2ogbB1 GLN 294 HG2 0.05 0.00 -0.07 -0.04 2.40 2.34 2ogbB1 GLN 294 HG3 0.07 0.07 -0.07 -0.04 2.39 2.42 2ogbB1 GLN 294 HE21 0.04 -0.07 0.02 -0.04 6.97 6.92 2ogbB1 GLN 294 HE22 0.06 0.20 0.03 -0.04 7.69 7.95 2ogbB1 HIS 295 H 0.25 0.06 -0.41 -0.55 8.41 7.77 2ogbB1 HIS 295 HA 0.02 0.07 0.34 -0.75 4.63 4.31 2ogbB1 HIS 295 HB2 0.02 -0.02 0.05 -0.04 3.26 3.27 2ogbB1 HIS 295 HB3 0.02 -0.06 -0.00 -0.04 3.20 3.12 2ogbB1 HIS 295 HD2 0.02 -0.06 0.00 -0.04 6.97 6.88 2ogbB1 HIS 295 HE1 0.03 0.05 0.12 -0.04 7.75 7.91 2ogbB1 GLY 297 HA2 0.05 -0.08 0.13 -0.51 4.01 3.59 2ogbB1 GLY 297 HA3 0.09 -0.11 0.18 -0.51 4.01 3.66 2ogbB1 ASP 298 H 0.03 -0.01 0.10 -0.55 8.40 7.97 2ogbB1 ASP 298 HA 0.02 0.19 0.51 -0.75 4.63 4.59 2ogbB1 ASP 298 HB2 0.02 -0.10 0.10 -0.04 2.71 2.69 2ogbB1 ASP 298 HB3 0.02 0.01 0.04 -0.04 2.70 2.74 2ogbB1 ASP 299 H 0.04 -0.02 -0.08 -0.55 8.40 7.79 2ogbB1 ASP 299 HA 0.04 0.20 0.48 -0.75 4.63 4.60 2ogbB1 ASP 299 HB2 0.05 0.06 0.09 -0.04 2.71 2.87 2ogbB1 ASP 299 HB3 0.05 -0.24 0.14 -0.04 2.70 2.61 2ogbB1 VAL 301 HA 0.01 -0.06 0.22 -0.75 4.13 3.54 2ogbB1 VAL 301 HB 0.02 -0.09 -0.06 -0.04 2.12 1.94 2ogbB1 VAL 301 HG13 0.03 0.03 0.02 -0.04 0.97 1.02 2ogbB1 VAL 301 HG23 0.02 0.02 -0.04 -0.04 0.95 0.91 2ogbB1 GLN 302 H 0.02 0.25 0.05 -0.55 8.47 8.23 2ogbB1 GLN 302 HA 0.04 0.03 0.66 -0.75 4.36 4.34 2ogbB1 GLN 302 HB2 0.07 0.06 -0.24 -0.04 2.15 1.99 2ogbB1 GLN 302 HB3 0.07 0.02 -0.09 -0.04 2.02 1.98 2ogbB1 GLN 302 HG2 0.07 0.13 -0.19 -0.04 2.40 2.37 2ogbB1 GLN 302 HG3 0.06 -0.14 0.07 -0.04 2.39 2.34 2ogbB1 GLN 302 HE21 0.20 0.86 0.19 -0.04 6.97 8.17 2ogbB1 GLN 302 HE22 0.17 -0.10 -0.04 -0.04 7.69 7.68 2ogbB1 GLU 303 H 0.05 0.09 0.10 -0.55 8.60 8.30 2ogbB1 GLU 303 HA 0.06 0.09 0.42 -0.75 4.29 4.10 2ogbB1 GLU 303 HB2 0.05 -0.00 0.09 -0.04 2.09 2.19 2ogbB1 GLU 303 HB3 0.05 -0.01 0.12 -0.04 1.99 2.11 2ogbB1 GLU 303 HG2 0.06 -0.05 0.01 -0.04 2.34 2.31 2ogbB1 GLU 303 HG3 0.06 0.02 -0.07 -0.04 2.34 2.30 2ogbB1 PRO 304 HA 0.07 -0.02 0.40 -0.51 4.44 4.38 2ogbB1 PRO 304 HB2 0.06 0.00 -0.01 -0.04 2.28 2.29 2ogbB1 PRO 304 HB3 0.05 -0.04 0.08 -0.04 2.02 2.06 2ogbB1 PRO 304 HG2 0.05 0.13 -0.04 -0.04 2.03 2.14 2ogbB1 PRO 304 HG3 0.03 -0.06 0.06 -0.04 2.03 2.01 2ogbB1 PRO 304 HD2 0.04 0.26 0.51 -0.04 3.68 4.45 2ogbB1 PRO 304 HD3 0.04 0.00 -0.05 -0.04 3.65 3.60 2ogbB1 GLY 305 H 0.06 0.36 -0.04 -0.55 8.43 8.26 2ogbB1 GLY 305 HA2 0.03 0.19 0.68 -0.51 4.01 4.41 2ogbB1 GLY 305 HA3 0.06 -0.09 0.27 -0.51 4.01 3.73 2ogbB1 LEU 306 H -0.01 0.50 0.37 -0.55 8.37 8.67 2ogbB1 LEU 306 HA 0.11 0.24 0.97 -0.75 4.35 4.92 2ogbB1 LEU 306 HB2 0.03 0.19 0.18 -0.04 1.64 2.00 2ogbB1 LEU 306 HB3 0.03 -0.01 -0.04 -0.04 1.64 1.59 2ogbB1 LEU 306 HG -0.18 0.01 0.11 -0.04 1.64 1.53 2ogbB1 LEU 306 HD13 -0.38 -0.02 -0.24 -0.04 0.93 0.25 2ogbB1 LEU 306 HD23 -0.32 -0.01 -0.03 -0.04 0.89 0.49 2ogbB1 VAL 307 H 0.24 0.74 0.14 -0.55 8.24 8.81 2ogbB1 VAL 307 HA 0.07 0.30 0.97 -0.75 4.13 4.71 2ogbB1 VAL 307 HB 0.14 0.06 -0.09 -0.04 2.12 2.19 2ogbB1 VAL 307 HG13 0.10 0.03 -0.04 -0.04 0.97 1.01 2ogbB1 VAL 307 HG23 0.10 -0.04 -0.31 -0.04 0.95 0.66 2ogbB1 ILE 309 HA 0.05 -0.15 0.40 -0.75 4.18 3.72 2ogbB1 ILE 309 HB -0.04 0.07 0.09 -0.04 1.89 1.97 2ogbB1 ILE 309 HG12 0.04 -0.09 -0.02 -0.04 1.49 1.38 2ogbB1 ILE 309 HG13 0.05 0.07 -0.20 -0.04 1.21 1.09 2ogbB1 ILE 309 HG23 0.01 -0.03 -0.05 -0.04 0.93 0.82 2ogbB1 ILE 309 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.76 2ogbB1 PHE 310 H 0.19 0.68 0.34 -0.55 8.34 8.99 2ogbB1 PHE 310 HA -0.01 0.43 0.74 -0.75 4.62 5.04 2ogbB1 PHE 310 HB2 -0.08 -0.12 -0.10 -0.04 3.15 2.81 2ogbB1 PHE 310 HB3 -0.06 -0.08 0.13 -0.04 3.06 3.02 2ogbB1 PHE 310 HD2 -0.08 -0.04 -0.14 -0.04 7.28 6.98 2ogbB1 PHE 310 HE2 -0.13 -0.04 -0.16 -0.04 7.38 7.01 2ogbB1 PHE 310 HZ -0.35 0.01 -0.19 -0.04 7.32 6.74 2ogbB1 ALA 311 H 0.10 0.30 0.29 -0.55 8.40 8.55 2ogbB1 ALA 311 HA -0.14 0.11 0.74 -0.75 4.34 4.29 2ogbB1 ALA 311 HB3 -0.13 -0.02 0.14 -0.04 1.41 1.36 2ogbB1 HIS 312 H 0.10 0.26 0.19 -0.55 8.41 8.42 2ogbB1 HIS 312 HA -0.00 0.16 0.62 -0.75 4.63 4.66 2ogbB1 HIS 312 HB2 0.00 -0.01 -0.09 -0.04 3.26 3.13 2ogbB1 HIS 312 HB3 -0.01 -0.05 0.11 -0.04 3.20 3.20 2ogbB1 HIS 312 HD2 0.03 -0.01 -0.09 -0.04 6.97 6.85 2ogbB1 HIS 312 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 2ogbB1 GLY 313 H 0.04 0.18 0.07 -0.55 8.43 8.17 2ogbB1 GLY 313 HA2 -0.08 0.02 0.33 -0.51 4.01 3.78 2ogbB1 GLY 313 HA3 -0.15 0.12 0.78 -0.51 4.01 4.25 2ogbB1 VAL 314 H -0.16 0.12 -0.27 -0.55 8.24 7.39 2ogbB1 VAL 314 HA -0.32 0.15 0.53 -0.75 4.13 3.74 2ogbB1 VAL 314 HB -0.11 -0.04 0.05 -0.04 2.12 1.98 2ogbB1 VAL 314 HG13 -0.15 0.04 -0.27 -0.04 0.97 0.56 2ogbB1 VAL 314 HG23 -0.34 -0.00 -0.31 -0.04 0.95 0.25 2ogbB1 GLU 315 H -0.15 0.69 0.37 -0.55 8.60 8.96 2ogbB1 GLU 315 HA -0.06 0.20 0.98 -0.75 4.29 4.65 2ogbB1 GLU 315 HB2 -0.07 0.09 0.06 -0.04 2.09 2.13 2ogbB1 GLU 315 HB3 -0.05 -0.15 0.09 -0.04 1.99 1.85 2ogbB1 GLU 315 HG2 -0.05 -0.01 -0.14 -0.04 2.34 2.10 2ogbB1 GLU 315 HG3 -0.08 0.04 -0.48 -0.04 2.34 1.78 2ogbB1 GLU 316 H -0.04 0.09 0.06 -0.55 8.60 8.17 2ogbB1 GLU 316 HA -0.04 0.29 0.42 -0.75 4.29 4.20 2ogbB1 GLU 316 HB2 -0.02 -0.04 0.10 -0.04 2.09 2.09 2ogbB1 GLU 316 HB3 -0.03 0.06 0.08 -0.04 1.99 2.07 2ogbB1 GLU 316 HG2 -0.03 0.08 -0.03 -0.04 2.34 2.32 2ogbB1 GLU 316 HG3 -0.03 -0.06 0.03 -0.04 2.34 2.24