============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 15 1.040 15.463 12.050 23.695 -99.200 -91.000 TRP6 15 1.020 14.371 14.053 24.383 -99.200 -91.000 TYR 19 0.840 11.899 23.755 12.634 -99.200 -91.000 PHE 34 1.000 28.423 21.212 15.193 -99.200 -91.000 TYR 37 0.840 18.623 13.790 9.215 -99.200 -91.000 PHE 38 1.000 20.713 15.009 18.688 -99.200 -91.000 PHE 43 1.000 19.020 13.412 28.955 -99.200 -91.000 PHE 52 1.000 24.503 15.000 23.143 -99.200 -91.000 TYR 53 0.840 24.906 6.214 21.626 -99.200 -91.000 PHE 54 1.000 26.148 13.216 16.446 -99.200 -91.000 TRP 62 1.040 23.127 9.318 5.135 -99.200 -91.000 TRP6 62 1.020 22.456 11.141 6.489 -99.200 -91.000 HIS 66 0.900 29.449 7.445 22.504 -99.200 -91.000 TYR 77 0.840 25.005 18.403 30.539 -99.200 -91.000 TYR 81 0.840 30.607 16.228 15.871 -99.200 -91.000 PHE 87 1.000 23.499 20.176 24.111 -99.200 -91.000 HIS 96 0.900 10.518 20.963 25.780 -99.200 -91.000 HIS 100 0.900 23.701 29.391 22.834 -99.200 -91.000 HIS 107 0.900 41.381 25.702 10.167 -99.200 -91.000 PHE 117 1.000 18.346 18.361 19.116 -99.200 -91.000 PHE 130 1.000 2.422 -5.170 17.946 -99.200 -91.000 TRP 131 1.040 4.182 -7.234 22.559 -99.200 -91.000 TRP6 131 1.020 5.136 -8.534 20.803 -99.200 -91.000 PHE 147 1.000 8.993 -2.199 10.405 -99.200 -91.000 HIS 153 0.900 20.420 0.403 17.653 -99.200 -91.000 HIS 155 0.900 22.733 -0.227 6.479 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1obpB1 GLU 3 HA 0.01 -0.10 0.23 -0.75 4.29 3.68 1obpB1 GLU 3 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 1obpB1 GLU 3 HB3 0.00 -0.01 0.10 -0.04 1.99 2.05 1obpB1 GLU 3 HG2 0.01 -0.01 -0.26 -0.04 2.34 2.03 1obpB1 GLU 3 HG3 0.00 -0.01 -0.05 -0.04 2.34 2.24 1obpB1 GLU 4 H 0.01 0.20 0.16 -0.55 8.60 8.42 1obpB1 GLU 4 HA 0.01 0.16 0.68 -0.75 4.29 4.38 1obpB1 GLU 4 HB2 0.01 -0.01 0.06 -0.04 2.09 2.10 1obpB1 GLU 4 HB3 0.01 0.11 -0.18 -0.04 1.99 1.89 1obpB1 GLU 4 HG2 0.01 -0.06 -0.28 -0.04 2.34 1.97 1obpB1 GLU 4 HG3 0.01 -0.01 -0.11 -0.04 2.34 2.20 1obpB1 GLU 5 H 0.01 0.27 0.13 -0.55 8.60 8.46 1obpB1 GLU 5 HA 0.01 0.08 0.82 -0.75 4.29 4.44 1obpB1 GLU 5 HB2 0.01 0.03 0.09 -0.04 2.09 2.17 1obpB1 GLU 5 HB3 0.01 0.03 -0.14 -0.04 1.99 1.85 1obpB1 GLU 5 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.25 1obpB1 GLU 5 HG3 0.01 -0.06 0.04 -0.04 2.34 2.29 1obpB1 ALA 6 H 0.01 0.09 0.13 -0.55 8.40 8.08 1obpB1 ALA 6 HA 0.01 -0.00 0.46 -0.75 4.34 4.05 1obpB1 ALA 6 HB3 0.01 0.02 0.13 -0.04 1.41 1.52 1obpB1 GLU 7 H 0.01 0.05 0.19 -0.55 8.60 8.31 1obpB1 GLU 7 HA 0.01 0.07 0.55 -0.75 4.29 4.16 1obpB1 GLU 7 HB2 0.01 0.03 0.15 -0.04 2.09 2.24 1obpB1 GLU 7 HB3 0.01 -0.05 0.12 -0.04 1.99 2.03 1obpB1 GLU 7 HG2 0.01 0.08 -0.30 -0.04 2.34 2.09 1obpB1 GLU 7 HG3 0.01 0.00 0.06 -0.04 2.34 2.37 1obpB1 GLN 8 H 0.01 0.12 0.15 -0.55 8.47 8.21 1obpB1 GLN 8 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1obpB1 GLN 8 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1obpB1 GLN 8 HA 0.01 0.11 0.61 -0.75 4.36 4.33 1obpB1 GLN 8 HB2 0.01 -0.02 0.15 -0.04 2.15 2.25 1obpB1 GLN 8 HB3 0.01 -0.00 -0.04 -0.04 2.02 1.94 1obpB1 GLN 8 HG2 0.01 0.00 -0.00 -0.04 2.40 2.37 1obpB1 GLN 8 HG3 0.01 0.08 0.01 -0.04 2.39 2.45 1obpB1 ASN 9 H 0.01 0.34 0.21 -0.55 8.53 8.55 1obpB1 ASN 9 HD21 0.02 0.02 -0.12 -0.04 7.03 6.90 1obpB1 ASN 9 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.66 1obpB1 ASN 9 HA 0.01 0.18 0.70 -0.75 4.76 4.89 1obpB1 ASN 9 HB2 0.02 -0.07 0.03 -0.04 2.88 2.82 1obpB1 ASN 9 HB3 0.02 -0.04 0.09 -0.04 2.79 2.82 1obpB1 LEU 10 H 0.01 0.22 0.12 -0.55 8.37 8.17 1obpB1 LEU 10 HA -0.09 0.15 0.40 -0.75 4.35 4.06 1obpB1 LEU 10 HB2 -0.00 0.07 0.11 -0.04 1.64 1.77 1obpB1 LEU 10 HB3 0.03 -0.08 0.04 -0.04 1.64 1.59 1obpB1 LEU 10 HG -0.20 0.00 -0.05 -0.04 1.64 1.35 1obpB1 LEU 10 HD13 -0.06 0.03 -0.03 -0.04 0.93 0.82 1obpB1 LEU 10 HD23 0.16 -0.00 -0.16 -0.04 0.89 0.85 1obpB1 SER 11 H 0.04 0.05 -0.18 -0.55 8.46 7.82 1obpB1 SER 11 HA 0.12 0.17 0.48 -0.75 4.49 4.51 1obpB1 SER 11 HB2 0.05 0.02 0.02 -0.04 3.95 3.99 1obpB1 SER 11 HB3 0.07 0.10 0.14 -0.04 3.93 4.20 1obpB1 GLU 12 H 0.03 0.27 -0.56 -0.55 8.60 7.79 1obpB1 GLU 12 HA 0.05 0.12 0.54 -0.75 4.29 4.24 1obpB1 GLU 12 HB2 0.02 -0.10 0.13 -0.04 2.09 2.10 1obpB1 GLU 12 HB3 0.02 0.07 0.13 -0.04 1.99 2.17 1obpB1 GLU 12 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 1obpB1 GLU 12 HG3 0.02 0.05 0.12 -0.04 2.34 2.49 1obpB1 LEU 13 H 0.02 0.25 -0.43 -0.55 8.37 7.66 1obpB1 LEU 13 HA 0.14 0.13 0.59 -0.75 4.35 4.45 1obpB1 LEU 13 HB2 -0.30 0.21 0.10 -0.04 1.64 1.62 1obpB1 LEU 13 HB3 -0.00 -0.03 -0.06 -0.04 1.64 1.50 1obpB1 LEU 13 HG 0.14 0.09 -0.10 -0.04 1.64 1.73 1obpB1 LEU 13 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1obpB1 LEU 13 HD23 -0.29 -0.04 -0.10 -0.04 0.89 0.42 1obpB1 SER 14 H 0.21 0.10 -0.32 -0.55 8.46 7.91 1obpB1 SER 14 HA 0.46 0.08 0.50 -0.75 4.49 4.76 1obpB1 SER 14 HB2 0.15 0.13 0.19 -0.04 3.95 4.38 1obpB1 SER 14 HB3 0.15 0.02 0.26 -0.04 3.93 4.32 1obpB1 GLY 15 H 0.31 0.52 0.43 -0.55 8.43 9.14 1obpB1 GLY 15 HA2 0.11 -0.07 0.31 -0.51 4.01 3.85 1obpB1 GLY 15 HA3 0.10 0.24 0.87 -0.51 4.01 4.71 1obpB1 PRO 16 HA 0.15 0.30 0.89 -0.51 4.44 5.27 1obpB1 PRO 16 HB2 0.02 0.01 0.08 -0.04 2.28 2.35 1obpB1 PRO 16 HB3 0.03 0.01 0.17 -0.04 2.02 2.18 1obpB1 PRO 16 HG2 -0.06 0.13 0.30 -0.04 2.03 2.35 1obpB1 PRO 16 HG3 -0.01 -0.06 0.14 -0.04 2.03 2.06 1obpB1 PRO 16 HD2 -0.00 0.17 0.33 -0.04 3.68 4.13 1obpB1 PRO 16 HD3 0.03 0.05 0.22 -0.04 3.65 3.91 1obpB1 TRP 17 H 0.33 0.60 0.20 -0.55 7.97 8.55 1obpB1 TRP 17 HE1 0.19 0.57 -0.02 -0.04 10.20 10.91 1obpB1 TRP 17 HA 0.14 0.18 0.86 -0.75 4.62 5.04 1obpB1 TRP 17 HB2 0.22 -0.08 -0.15 -0.04 3.23 3.17 1obpB1 TRP 17 HB3 0.27 -0.05 -0.14 -0.04 3.23 3.27 1obpB1 TRP 17 HD1 0.10 0.18 -0.23 -0.04 7.22 7.23 1obpB1 TRP 17 HE3 0.22 -0.04 -0.51 -0.04 7.59 7.22 1obpB1 TRP 17 HZ2 0.03 0.02 -0.11 -0.04 7.44 7.33 1obpB1 TRP 17 HZ3 0.13 -0.10 -0.46 -0.04 7.13 6.66 1obpB1 TRP 17 HH2 0.00 0.08 -0.29 -0.04 7.19 6.94 1obpB1 ARG 18 H 0.39 0.59 0.31 -0.55 8.46 9.21 1obpB1 ARG 18 HA 0.33 0.27 0.88 -0.75 4.34 5.07 1obpB1 ARG 18 HB2 0.12 -0.05 0.00 -0.04 1.90 1.94 1obpB1 ARG 18 HB3 0.14 0.06 0.04 -0.04 1.80 1.99 1obpB1 ARG 18 HG2 0.12 -0.07 -0.50 -0.04 1.67 1.18 1obpB1 ARG 18 HG3 0.07 -0.06 -0.11 -0.04 1.67 1.53 1obpB1 ARG 18 HD2 0.14 -0.06 0.05 -0.04 3.22 3.30 1obpB1 ARG 18 HD3 0.20 0.37 0.12 -0.04 3.22 3.87 1obpB1 THR 19 H 0.21 0.16 0.24 -0.55 8.28 8.34 1obpB1 THR 19 HA -0.09 0.06 0.68 -0.75 4.39 4.29 1obpB1 THR 19 HB -0.11 0.02 0.13 -0.04 4.32 4.33 1obpB1 THR 19 HG23 -0.32 0.01 -0.16 -0.04 1.22 0.72 1obpB1 VAL 20 H -0.32 0.62 0.47 -0.55 8.24 8.45 1obpB1 VAL 20 HA -0.21 0.15 0.86 -0.75 4.13 4.18 1obpB1 VAL 20 HB -0.19 -0.02 0.15 -0.04 2.12 2.03 1obpB1 VAL 20 HG13 -0.49 -0.01 -0.04 -0.04 0.97 0.38 1obpB1 VAL 20 HG23 -0.05 0.00 -0.12 -0.04 0.95 0.74 1obpB1 TYR 21 H -0.22 0.31 0.39 -0.55 8.29 8.22 1obpB1 TYR 21 HA -0.12 0.25 0.97 -0.75 4.56 4.91 1obpB1 TYR 21 HB2 -0.13 -0.09 0.04 -0.04 3.06 2.85 1obpB1 TYR 21 HB3 -0.10 0.03 -0.09 -0.04 2.98 2.78 1obpB1 TYR 21 HD2 -0.06 0.00 -0.00 -0.04 7.15 7.05 1obpB1 TYR 21 HE2 -0.03 -0.00 -0.03 -0.04 6.85 6.75 1obpB1 ILE 22 H 0.04 0.29 0.18 -0.55 8.25 8.21 1obpB1 ILE 22 HA -0.07 0.24 1.02 -0.75 4.18 4.62 1obpB1 ILE 22 HB -0.02 -0.01 0.13 -0.04 1.89 1.95 1obpB1 ILE 22 HG12 -0.10 -0.02 0.13 -0.04 1.49 1.46 1obpB1 ILE 22 HG13 -0.19 -0.09 -0.33 -0.04 1.21 0.57 1obpB1 ILE 22 HG23 0.04 0.03 -0.07 -0.04 0.93 0.88 1obpB1 ILE 22 HD13 0.06 0.01 0.03 -0.04 0.88 0.94 1obpB1 GLY 23 H -0.03 0.71 0.38 -0.55 8.43 8.95 1obpB1 GLY 23 HA2 -0.03 0.20 0.92 -0.51 4.01 4.59 1obpB1 GLY 23 HA3 -0.05 -0.00 0.35 -0.51 4.01 3.79 1obpB1 SER 24 H -0.02 0.24 0.13 -0.55 8.46 8.26 1obpB1 SER 24 HA -0.04 0.28 0.99 -0.75 4.49 4.97 1obpB1 SER 24 HB2 -0.03 0.09 -0.25 -0.04 3.95 3.73 1obpB1 SER 24 HB3 -0.01 -0.00 -0.17 -0.04 3.93 3.71 1obpB1 THR 25 H -0.03 0.52 0.31 -0.55 8.28 8.52 1obpB1 THR 25 HA -0.02 0.10 0.45 -0.75 4.39 4.17 1obpB1 THR 25 HB -0.02 0.04 0.16 -0.04 4.32 4.46 1obpB1 THR 25 HG23 -0.02 0.04 0.09 -0.04 1.22 1.30 1obpB1 ASN 26 H -0.03 0.05 -0.29 -0.55 8.53 7.72 1obpB1 ASN 26 HD21 0.01 0.02 -0.04 -0.04 7.03 6.99 1obpB1 ASN 26 HD22 0.01 0.04 -0.06 -0.04 7.74 7.69 1obpB1 ASN 26 HA -0.01 0.26 0.87 -0.75 4.76 5.13 1obpB1 ASN 26 HB2 -0.01 0.10 -0.01 -0.04 2.88 2.91 1obpB1 ASN 26 HB3 -0.01 -0.04 0.12 -0.04 2.79 2.82 1obpB1 PRO 27 HA 0.01 0.10 0.38 -0.51 4.44 4.42 1obpB1 PRO 27 HB2 0.01 0.04 -0.02 -0.04 2.28 2.27 1obpB1 PRO 27 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 1obpB1 PRO 27 HG2 0.00 -0.03 0.09 -0.04 2.03 2.05 1obpB1 PRO 27 HG3 -0.00 0.09 0.07 -0.04 2.03 2.15 1obpB1 PRO 27 HD2 -0.00 0.14 0.26 -0.04 3.68 4.03 1obpB1 PRO 27 HD3 -0.01 0.26 -0.02 -0.04 3.65 3.85 1obpB1 GLU 28 H 0.01 0.12 -0.32 -0.55 8.60 7.87 1obpB1 GLU 28 HA 0.02 0.08 0.25 -0.75 4.29 3.90 1obpB1 GLU 28 HB2 0.02 0.06 0.04 -0.04 2.09 2.16 1obpB1 GLU 28 HB3 0.02 0.00 0.06 -0.04 1.99 2.02 1obpB1 GLU 28 HG2 0.03 -0.12 -0.08 -0.04 2.34 2.13 1obpB1 GLU 28 HG3 0.04 0.06 -0.28 -0.04 2.34 2.11 1obpB1 LYS 29 H 0.04 0.31 -0.46 -0.55 8.42 7.75 1obpB1 LYS 29 HA 0.12 0.08 0.39 -0.75 4.32 4.15 1obpB1 LYS 29 HB2 0.04 0.12 -0.02 -0.04 1.87 1.97 1obpB1 LYS 29 HB3 0.22 -0.03 -0.03 -0.04 1.79 1.92 1obpB1 LYS 29 HG2 0.04 -0.07 -0.02 -0.04 1.46 1.37 1obpB1 LYS 29 HG3 0.00 -0.01 -0.03 -0.04 1.46 1.37 1obpB1 LYS 29 HD2 0.21 0.03 -0.03 -0.04 1.69 1.86 1obpB1 LYS 29 HD3 0.10 0.01 -0.10 -0.04 1.68 1.64 1obpB1 LYS 29 HE2 0.05 -0.03 -0.08 -0.04 2.99 2.89 1obpB1 LYS 29 HE3 0.05 0.02 -0.08 -0.04 2.99 2.94 1obpB1 ILE 30 H 0.06 0.37 -0.34 -0.55 8.25 7.79 1obpB1 ILE 30 HA 0.11 0.15 0.78 -0.75 4.18 4.47 1obpB1 ILE 30 HB 0.06 0.02 0.07 -0.04 1.89 2.00 1obpB1 ILE 30 HG12 0.03 -0.03 -0.05 -0.04 1.49 1.41 1obpB1 ILE 30 HG13 0.03 0.04 -0.14 -0.04 1.21 1.11 1obpB1 ILE 30 HG23 0.09 0.01 -0.35 -0.04 0.93 0.65 1obpB1 ILE 30 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 1obpB1 GLN 31 H 0.05 0.19 -0.25 -0.55 8.47 7.91 1obpB1 GLN 31 HE21 0.02 0.00 -0.03 -0.04 6.97 6.91 1obpB1 GLN 31 HE22 0.01 -0.08 -0.13 -0.04 7.69 7.46 1obpB1 GLN 31 HA 0.04 0.07 0.53 -0.75 4.36 4.24 1obpB1 GLN 31 HB2 0.03 0.13 -0.04 -0.04 2.15 2.23 1obpB1 GLN 31 HB3 0.02 -0.06 0.07 -0.04 2.02 2.01 1obpB1 GLN 31 HG2 0.03 0.33 -0.12 -0.04 2.40 2.60 1obpB1 GLN 31 HG3 0.02 -0.06 -0.09 -0.04 2.39 2.21 1obpB1 GLU 32 H 0.02 0.08 0.12 -0.55 8.60 8.29 1obpB1 GLU 32 HA 0.00 0.04 0.38 -0.75 4.29 3.95 1obpB1 GLU 32 HB2 0.02 0.01 0.15 -0.04 2.09 2.24 1obpB1 GLU 32 HB3 -0.00 -0.00 0.12 -0.04 1.99 2.07 1obpB1 GLU 32 HG2 -0.04 -0.02 -0.11 -0.04 2.34 2.13 1obpB1 GLU 32 HG3 -0.04 -0.01 0.05 -0.04 2.34 2.30 1obpB1 ASN 33 H -0.06 0.14 0.22 -0.55 8.53 8.28 1obpB1 ASN 33 HD21 -0.07 -0.02 -0.11 -0.04 7.03 6.79 1obpB1 ASN 33 HD22 -0.04 0.14 -0.34 -0.04 7.74 7.46 1obpB1 ASN 33 HA -0.08 0.24 0.29 -0.75 4.76 4.45 1obpB1 ASN 33 HB2 -0.03 0.32 0.13 -0.04 2.88 3.26 1obpB1 ASN 33 HB3 -0.03 -0.07 0.23 -0.04 2.79 2.88 1obpB1 GLY 34 H 0.01 0.36 -0.06 -0.55 8.43 8.20 1obpB1 GLY 34 HA2 0.04 0.08 0.59 -0.51 4.01 4.20 1obpB1 GLY 34 HA3 0.06 0.03 0.06 -0.51 4.01 3.65 1obpB1 PRO 35 HA 0.03 0.11 0.35 -0.51 4.44 4.43 1obpB1 PRO 35 HB2 -0.30 0.01 -0.02 -0.04 2.28 1.92 1obpB1 PRO 35 HB3 -0.11 0.00 0.06 -0.04 2.02 1.93 1obpB1 PRO 35 HG2 0.19 0.03 0.04 -0.04 2.03 2.25 1obpB1 PRO 35 HG3 0.01 -0.02 0.06 -0.04 2.03 2.04 1obpB1 PRO 35 HD2 0.09 0.08 0.25 -0.04 3.68 4.06 1obpB1 PRO 35 HD3 0.02 0.15 0.20 -0.04 3.65 3.99 1obpB1 PHE 36 H 0.22 0.59 -0.28 -0.55 8.34 8.32 1obpB1 PHE 36 HA 0.09 0.22 0.89 -0.75 4.62 5.07 1obpB1 PHE 36 HB2 0.05 0.04 -0.14 -0.04 3.15 3.06 1obpB1 PHE 36 HB3 0.04 -0.05 0.05 -0.04 3.06 3.06 1obpB1 PHE 36 HD2 0.04 -0.02 -0.12 -0.04 7.28 7.14 1obpB1 PHE 36 HE2 0.04 -0.00 -0.16 -0.04 7.38 7.22 1obpB1 PHE 36 HZ 0.13 0.10 -0.19 -0.04 7.32 7.32 1obpB1 ARG 37 H 0.12 0.38 -0.35 -0.55 8.46 8.06 1obpB1 ARG 37 HA 0.07 0.12 0.72 -0.75 4.34 4.50 1obpB1 ARG 37 HB2 0.09 0.08 -0.03 -0.04 1.90 2.00 1obpB1 ARG 37 HB3 0.10 0.00 0.17 -0.04 1.80 2.03 1obpB1 ARG 37 HG2 0.17 -0.03 0.00 -0.04 1.67 1.77 1obpB1 ARG 37 HG3 0.07 0.05 0.02 -0.04 1.67 1.76 1obpB1 ARG 37 HD2 0.09 -0.13 0.00 -0.04 3.22 3.14 1obpB1 ARG 37 HD3 0.22 -0.04 -0.01 -0.04 3.22 3.35 1obpB1 THR 38 H 0.08 0.37 -0.48 -0.55 8.28 7.70 1obpB1 THR 38 HA 0.29 0.29 0.76 -0.75 4.39 4.98 1obpB1 THR 38 HB -0.22 -0.02 -0.25 -0.04 4.32 3.79 1obpB1 THR 38 HG23 -0.33 -0.03 -0.25 -0.04 1.22 0.57 1obpB1 TYR 39 H 0.58 0.70 0.32 -0.55 8.29 9.34 1obpB1 TYR 39 HA 0.25 0.05 0.73 -0.75 4.56 4.84 1obpB1 TYR 39 HB2 0.20 0.02 0.24 -0.04 3.06 3.48 1obpB1 TYR 39 HB3 0.11 0.09 0.08 -0.04 2.98 3.22 1obpB1 TYR 39 HD2 0.31 0.07 0.04 -0.04 7.15 7.52 1obpB1 TYR 39 HE2 0.30 -0.01 -0.02 -0.04 6.85 7.08 1obpB1 PHE 40 H 0.51 0.04 0.19 -0.55 8.34 8.53 1obpB1 PHE 40 HA 0.28 0.07 0.60 -0.75 4.62 4.81 1obpB1 PHE 40 HB2 0.32 -0.16 -0.10 -0.04 3.15 3.17 1obpB1 PHE 40 HB3 0.23 0.10 -0.22 -0.04 3.06 3.13 1obpB1 PHE 40 HD2 0.01 -0.03 -0.31 -0.04 7.28 6.91 1obpB1 PHE 40 HE2 -0.46 -0.01 -0.19 -0.04 7.38 6.68 1obpB1 PHE 40 HZ -0.40 -0.03 -0.18 -0.04 7.32 6.67 1obpB1 ARG 41 H 0.17 0.50 0.44 -0.55 8.46 9.02 1obpB1 ARG 41 HA 0.13 0.17 0.95 -0.75 4.34 4.84 1obpB1 ARG 41 HB2 0.08 -0.06 0.10 -0.04 1.90 1.97 1obpB1 ARG 41 HB3 -0.04 0.07 0.14 -0.04 1.80 1.93 1obpB1 ARG 41 HG2 0.01 0.12 -0.01 -0.04 1.67 1.74 1obpB1 ARG 41 HG3 0.13 -0.01 -0.26 -0.04 1.67 1.48 1obpB1 ARG 41 HD2 0.03 -0.04 -0.22 -0.04 3.22 2.95 1obpB1 ARG 41 HD3 0.08 -0.13 -0.34 -0.04 3.22 2.79 1obpB1 GLU 42 H 0.11 0.33 0.43 -0.55 8.60 8.92 1obpB1 GLU 42 HA 0.23 0.19 1.05 -0.75 4.29 5.00 1obpB1 GLU 42 HB2 -0.02 -0.05 -0.04 -0.04 2.09 1.93 1obpB1 GLU 42 HB3 0.06 0.01 -0.13 -0.04 1.99 1.89 1obpB1 GLU 42 HG2 0.04 -0.03 -0.28 -0.04 2.34 2.03 1obpB1 GLU 42 HG3 -0.05 0.06 -0.33 -0.04 2.34 1.99 1obpB1 LEU 43 H 0.24 0.63 0.38 -0.55 8.37 9.07 1obpB1 LEU 43 HA -0.33 0.33 1.01 -0.75 4.35 4.60 1obpB1 LEU 43 HB2 -0.37 0.06 0.02 -0.04 1.64 1.31 1obpB1 LEU 43 HB3 -0.87 -0.04 -0.05 -0.04 1.64 0.63 1obpB1 LEU 43 HG -0.28 -0.03 -0.29 -0.04 1.64 1.00 1obpB1 LEU 43 HD13 -1.11 -0.00 -0.18 -0.04 0.93 -0.41 1obpB1 LEU 43 HD23 -0.82 0.02 -0.06 -0.04 0.89 -0.01 1obpB1 VAL 44 H -0.37 0.50 0.28 -0.55 8.24 8.11 1obpB1 VAL 44 HA 0.05 0.13 0.96 -0.75 4.13 4.52 1obpB1 VAL 44 HB -0.03 -0.08 0.15 -0.04 2.12 2.11 1obpB1 VAL 44 HG13 0.03 0.01 -0.09 -0.04 0.97 0.89 1obpB1 VAL 44 HG23 0.07 0.03 -0.17 -0.04 0.95 0.85 1obpB1 PHE 45 H 0.26 0.20 0.14 -0.55 8.34 8.38 1obpB1 PHE 45 HA -0.09 0.23 0.90 -0.75 4.62 4.91 1obpB1 PHE 45 HB2 0.00 0.03 -0.03 -0.04 3.15 3.12 1obpB1 PHE 45 HB3 -0.01 -0.05 -0.12 -0.04 3.06 2.84 1obpB1 PHE 45 HD2 -0.04 -0.01 -0.19 -0.04 7.28 7.00 1obpB1 PHE 45 HE2 -0.25 0.08 -0.20 -0.04 7.38 6.96 1obpB1 PHE 45 HZ -0.53 0.01 -0.16 -0.04 7.32 6.59 1obpB1 ASP 46 H 0.08 0.66 0.23 -0.55 8.40 8.83 1obpB1 ASP 46 HA 0.08 0.10 0.88 -0.75 4.63 4.94 1obpB1 ASP 46 HB2 0.03 0.12 -0.15 -0.04 2.71 2.67 1obpB1 ASP 46 HB3 0.04 -0.04 0.17 -0.04 2.70 2.83 1obpB1 ASP 47 H 0.08 0.19 0.08 -0.55 8.40 8.20 1obpB1 ASP 47 HA 0.09 0.15 0.40 -0.75 4.63 4.51 1obpB1 ASP 47 HB2 0.04 0.04 0.01 -0.04 2.71 2.76 1obpB1 ASP 47 HB3 0.05 0.09 0.07 -0.04 2.70 2.87 1obpB1 GLU 48 H 0.05 0.02 -0.03 -0.55 8.60 8.09 1obpB1 GLU 48 HA 0.03 0.16 0.53 -0.75 4.29 4.25 1obpB1 GLU 48 HB2 0.03 -0.07 0.12 -0.04 2.09 2.13 1obpB1 GLU 48 HB3 0.03 0.04 -0.07 -0.04 1.99 1.95 1obpB1 GLU 48 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 1obpB1 GLU 48 HG3 0.02 -0.00 0.04 -0.04 2.34 2.36 1obpB1 LYS 49 H 0.04 -0.02 -0.19 -0.55 8.42 7.69 1obpB1 LYS 49 HA 0.03 0.20 0.74 -0.75 4.32 4.53 1obpB1 LYS 49 HB2 0.03 -0.07 -0.01 -0.04 1.87 1.78 1obpB1 LYS 49 HB3 0.03 0.06 -0.02 -0.04 1.79 1.81 1obpB1 LYS 49 HG2 0.02 -0.04 -0.11 -0.04 1.46 1.30 1obpB1 LYS 49 HG3 0.02 -0.02 -0.03 -0.04 1.46 1.39 1obpB1 LYS 49 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.64 1obpB1 LYS 49 HD3 0.02 0.02 -0.01 -0.04 1.68 1.66 1obpB1 LYS 49 HE2 0.02 0.06 0.06 -0.04 2.99 3.09 1obpB1 LYS 49 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1obpB1 GLY 50 H 0.06 0.09 -0.24 -0.55 8.43 7.79 1obpB1 GLY 50 HA2 0.10 0.02 0.35 -0.51 4.01 3.97 1obpB1 GLY 50 HA3 0.05 0.07 0.37 -0.51 4.01 3.99 1obpB1 THR 51 H 0.08 0.24 0.16 -0.55 8.28 8.22 1obpB1 THR 51 HA 0.14 0.31 1.09 -0.75 4.39 5.17 1obpB1 THR 51 HB -0.00 0.03 0.03 -0.04 4.32 4.34 1obpB1 THR 51 HG23 0.04 0.04 -0.19 -0.04 1.22 1.06 1obpB1 VAL 52 H -0.07 0.55 0.29 -0.55 8.24 8.46 1obpB1 VAL 52 HA -0.45 0.27 0.96 -0.75 4.13 4.15 1obpB1 VAL 52 HB -0.59 -0.05 0.03 -0.04 2.12 1.47 1obpB1 VAL 52 HG13 -1.42 0.00 -0.24 -0.04 0.97 -0.72 1obpB1 VAL 52 HG23 -0.61 -0.01 -0.21 -0.04 0.95 0.07 1obpB1 ASP 53 H -0.39 0.53 0.31 -0.55 8.40 8.30 1obpB1 ASP 53 HA -0.20 0.21 1.12 -0.75 4.63 5.01 1obpB1 ASP 53 HB2 -0.03 -0.05 0.16 -0.04 2.71 2.75 1obpB1 ASP 53 HB3 -0.05 0.07 -0.05 -0.04 2.70 2.63 1obpB1 PHE 54 H -0.18 0.79 0.38 -0.55 8.34 8.78 1obpB1 PHE 54 HA -0.42 0.16 0.91 -0.75 4.62 4.52 1obpB1 PHE 54 HB2 -0.34 -0.04 0.12 -0.04 3.15 2.86 1obpB1 PHE 54 HB3 -0.36 0.03 -0.14 -0.04 3.06 2.55 1obpB1 PHE 54 HD2 -0.67 0.11 -0.12 -0.04 7.28 6.56 1obpB1 PHE 54 HE2 -0.55 -0.02 -0.18 -0.04 7.38 6.59 1obpB1 PHE 54 HZ -1.39 -0.03 -0.20 -0.04 7.32 5.66 1obpB1 TYR 55 H -0.12 0.50 0.36 -0.55 8.29 8.48 1obpB1 TYR 55 HA -0.17 0.28 1.04 -0.75 4.56 4.96 1obpB1 TYR 55 HB2 -0.10 -0.09 0.29 -0.04 3.06 3.13 1obpB1 TYR 55 HB3 -0.11 0.10 0.10 -0.04 2.98 3.03 1obpB1 TYR 55 HD2 -0.10 0.08 -0.14 -0.04 7.15 6.95 1obpB1 TYR 55 HE2 -0.20 -0.03 -0.12 -0.04 6.85 6.45 1obpB1 PHE 56 H -0.42 0.68 0.36 -0.55 8.34 8.40 1obpB1 PHE 56 HA 0.07 0.18 0.74 -0.75 4.62 4.85 1obpB1 PHE 56 HB2 0.17 0.04 -0.15 -0.04 3.15 3.16 1obpB1 PHE 56 HB3 -0.25 -0.06 -0.23 -0.04 3.06 2.48 1obpB1 PHE 56 HD2 -0.21 -0.02 -0.44 -0.04 7.28 6.56 1obpB1 PHE 56 HE2 -0.42 -0.01 -0.24 -0.04 7.38 6.68 1obpB1 PHE 56 HZ -1.27 -0.02 -0.22 -0.04 7.32 5.77 1obpB1 SER 57 H 0.47 0.54 0.31 -0.55 8.46 9.23 1obpB1 SER 57 HA 0.25 0.39 1.09 -0.75 4.49 5.47 1obpB1 SER 57 HB2 0.20 -0.03 0.06 -0.04 3.95 4.14 1obpB1 SER 57 HB3 0.34 -0.05 -0.03 -0.04 3.93 4.15 1obpB1 VAL 58 H 0.42 0.52 0.34 -0.55 8.24 8.97 1obpB1 VAL 58 HA 0.46 0.19 0.75 -0.75 4.13 4.78 1obpB1 VAL 58 HB 0.35 0.03 -0.32 -0.04 2.12 2.14 1obpB1 VAL 58 HG13 0.30 -0.01 -0.19 -0.04 0.97 1.03 1obpB1 VAL 58 HG23 0.11 0.05 -0.14 -0.04 0.95 0.93 1obpB1 LYS 59 H -0.28 0.21 0.15 -0.55 8.42 7.95 1obpB1 LYS 59 HA -0.44 0.32 0.80 -0.75 4.32 4.25 1obpB1 LYS 59 HB2 -1.76 0.03 -0.01 -0.04 1.87 0.09 1obpB1 LYS 59 HB3 -0.53 -0.10 0.03 -0.04 1.79 1.15 1obpB1 LYS 59 HG2 -0.41 -0.17 -0.30 -0.04 1.46 0.54 1obpB1 LYS 59 HG3 -0.78 0.01 -0.61 -0.04 1.46 0.04 1obpB1 LYS 59 HD2 -0.53 0.11 -0.26 -0.04 1.69 0.97 1obpB1 LYS 59 HD3 -1.35 0.03 -0.13 -0.04 1.68 0.18 1obpB1 LYS 59 HE2 -0.15 0.04 -0.06 -0.04 2.99 2.78 1obpB1 LYS 59 HE3 -0.31 -0.06 -0.06 -0.04 2.99 2.52 1obpB1 ARG 60 H -0.15 0.79 0.22 -0.55 8.46 8.77 1obpB1 ARG 60 HA -0.07 0.10 0.67 -0.75 4.34 4.29 1obpB1 ARG 60 HB2 -0.02 0.07 -0.25 -0.04 1.90 1.67 1obpB1 ARG 60 HB3 -0.02 0.05 0.03 -0.04 1.80 1.82 1obpB1 ARG 60 HG2 -0.03 -0.02 0.03 -0.04 1.67 1.61 1obpB1 ARG 60 HG3 -0.01 0.00 -0.05 -0.04 1.67 1.56 1obpB1 ARG 60 HD2 -0.02 0.00 -0.41 -0.04 3.22 2.75 1obpB1 ARG 60 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.06 1obpB1 ASP 61 H -0.05 0.22 0.13 -0.55 8.40 8.14 1obpB1 ASP 61 HA -0.03 0.05 0.35 -0.75 4.63 4.23 1obpB1 ASP 61 HB2 -0.02 -0.03 -0.08 -0.04 2.71 2.55 1obpB1 ASP 61 HB3 -0.02 0.22 0.10 -0.04 2.70 2.96 1obpB1 GLY 62 H -0.09 0.02 -0.25 -0.55 8.43 7.56 1obpB1 GLY 62 HA2 -0.12 -0.02 0.18 -0.51 4.01 3.54 1obpB1 GLY 62 HA3 -0.05 0.08 0.27 -0.51 4.01 3.80 1obpB1 LYS 63 H -0.11 0.28 -0.58 -0.55 8.42 7.45 1obpB1 LYS 63 HA -0.02 0.14 0.97 -0.75 4.32 4.67 1obpB1 LYS 63 HB2 -0.00 0.12 0.03 -0.04 1.87 1.98 1obpB1 LYS 63 HB3 0.05 0.03 -0.03 -0.04 1.79 1.80 1obpB1 LYS 63 HG2 0.04 -0.02 -0.00 -0.04 1.46 1.43 1obpB1 LYS 63 HG3 -0.00 0.08 -0.39 -0.04 1.46 1.11 1obpB1 LYS 63 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 1obpB1 LYS 63 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.61 1obpB1 LYS 63 HE2 -0.00 0.28 0.06 -0.04 2.99 3.28 1obpB1 LYS 63 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1obpB1 TRP 64 H 0.23 0.15 0.14 -0.55 7.97 7.94 1obpB1 TRP 64 HE1 -0.01 0.00 -0.04 -0.04 10.20 10.10 1obpB1 TRP 64 HA 0.06 0.13 0.58 -0.75 4.62 4.63 1obpB1 TRP 64 HB2 0.03 0.00 0.11 -0.04 3.23 3.33 1obpB1 TRP 64 HB3 0.03 0.04 -0.09 -0.04 3.23 3.17 1obpB1 TRP 64 HD1 0.01 0.02 0.01 -0.04 7.22 7.22 1obpB1 TRP 64 HE3 0.08 0.02 -0.31 -0.04 7.59 7.34 1obpB1 TRP 64 HZ2 -0.04 -0.01 -0.04 -0.04 7.44 7.32 1obpB1 TRP 64 HZ3 0.28 0.16 -0.20 -0.04 7.13 7.34 1obpB1 TRP 64 HH2 0.18 0.04 -0.03 -0.04 7.19 7.34 1obpB1 LYS 65 H 0.29 0.64 0.39 -0.55 8.42 9.19 1obpB1 LYS 65 HA 0.14 0.13 0.90 -0.75 4.32 4.72 1obpB1 LYS 65 HB2 0.12 -0.00 0.05 -0.04 1.87 2.00 1obpB1 LYS 65 HB3 0.07 0.03 -0.03 -0.04 1.79 1.82 1obpB1 LYS 65 HG2 0.06 0.11 -0.17 -0.04 1.46 1.42 1obpB1 LYS 65 HG3 0.04 -0.05 -0.07 -0.04 1.46 1.34 1obpB1 LYS 65 HD2 0.04 -0.04 -0.04 -0.04 1.69 1.62 1obpB1 LYS 65 HD3 0.07 0.04 -0.03 -0.04 1.68 1.72 1obpB1 LYS 65 HE2 0.05 0.00 -0.28 -0.04 2.99 2.72 1obpB1 LYS 65 HE3 0.02 0.00 -0.07 -0.04 2.99 2.90 1obpB1 ASN 66 H 0.08 0.16 0.16 -0.55 8.53 8.38 1obpB1 ASN 66 HD21 0.07 0.31 -0.31 -0.04 7.03 7.06 1obpB1 ASN 66 HD22 0.07 -0.06 -0.05 -0.04 7.74 7.66 1obpB1 ASN 66 HA 0.05 0.24 0.87 -0.75 4.76 5.17 1obpB1 ASN 66 HB2 0.05 -0.06 0.14 -0.04 2.88 2.97 1obpB1 ASN 66 HB3 0.04 0.04 -0.00 -0.04 2.79 2.82 1obpB1 VAL 67 H -0.22 0.79 0.38 -0.55 8.24 8.65 1obpB1 VAL 67 HA -0.16 0.13 0.93 -0.75 4.13 4.28 1obpB1 VAL 67 HB -1.14 -0.02 -0.09 -0.04 2.12 0.83 1obpB1 VAL 67 HG13 -0.28 -0.01 -0.18 -0.04 0.97 0.46 1obpB1 VAL 67 HG23 0.01 0.02 -0.30 -0.04 0.95 0.63 1obpB1 HIS 68 H -0.16 0.20 0.20 -0.55 8.41 8.11 1obpB1 HIS 68 HA -0.60 0.42 1.09 -0.75 4.63 4.78 1obpB1 HIS 68 HB2 -0.23 0.03 0.02 -0.04 3.26 3.04 1obpB1 HIS 68 HB3 -0.15 -0.04 0.12 -0.04 3.20 3.09 1obpB1 HIS 68 HD2 -1.23 0.15 -0.04 -0.04 6.97 5.80 1obpB1 HIS 68 HE1 -0.07 -0.03 -0.09 -0.04 7.75 7.51 1obpB1 VAL 69 H -0.54 0.62 0.31 -0.55 8.24 8.08 1obpB1 VAL 69 HA -0.43 0.16 0.88 -0.75 4.13 3.99 1obpB1 VAL 69 HB -0.23 -0.05 -0.02 -0.04 2.12 1.78 1obpB1 VAL 69 HG13 -0.18 0.00 -0.24 -0.04 0.97 0.51 1obpB1 VAL 69 HG23 -0.22 0.01 -0.21 -0.04 0.95 0.49 1obpB1 LYS 70 H -0.28 0.21 0.20 -0.55 8.42 8.00 1obpB1 LYS 70 HA -0.13 0.20 1.07 -0.75 4.32 4.71 1obpB1 LYS 70 HB2 -0.13 -0.02 0.04 -0.04 1.87 1.72 1obpB1 LYS 70 HB3 -0.08 -0.01 0.15 -0.04 1.79 1.80 1obpB1 LYS 70 HG2 -0.01 0.08 -0.13 -0.04 1.46 1.35 1obpB1 LYS 70 HG3 -0.01 -0.02 -0.02 -0.04 1.46 1.36 1obpB1 LYS 70 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 1obpB1 LYS 70 HD3 0.01 0.01 -0.05 -0.04 1.68 1.60 1obpB1 LYS 70 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.93 1obpB1 LYS 70 HE3 0.02 -0.00 -0.07 -0.04 2.99 2.90 1obpB1 ALA 71 H -0.03 0.67 0.39 -0.55 8.40 8.89 1obpB1 ALA 71 HA 0.03 0.32 1.05 -0.75 4.34 4.98 1obpB1 ALA 71 HB3 0.07 -0.03 -0.08 -0.04 1.41 1.32 1obpB1 THR 72 H 0.11 0.55 0.38 -0.55 8.28 8.77 1obpB1 THR 72 HA 0.12 0.25 1.11 -0.75 4.39 5.12 1obpB1 THR 72 HB 0.04 -0.06 0.16 -0.04 4.32 4.41 1obpB1 THR 72 HG23 0.02 0.07 0.01 -0.04 1.22 1.28 1obpB1 LYS 73 H 0.03 0.65 0.36 -0.55 8.42 8.91 1obpB1 LYS 73 HA -0.62 0.17 0.58 -0.75 4.32 3.70 1obpB1 LYS 73 HB2 -0.21 -0.02 0.07 -0.04 1.87 1.67 1obpB1 LYS 73 HB3 -0.12 -0.02 0.13 -0.04 1.79 1.75 1obpB1 LYS 73 HG2 -0.24 0.09 -0.06 -0.04 1.46 1.21 1obpB1 LYS 73 HG3 -0.78 0.10 -0.07 -0.04 1.46 0.66 1obpB1 LYS 73 HD2 -0.05 -0.02 -0.03 -0.04 1.69 1.55 1obpB1 LYS 73 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.55 1obpB1 LYS 73 HE2 -0.05 0.01 0.01 -0.04 2.99 2.91 1obpB1 LYS 73 HE3 0.01 -0.06 -0.00 -0.04 2.99 2.89 1obpB1 GLN 74 H -0.24 0.72 0.29 -0.55 8.47 8.70 1obpB1 GLN 74 HE21 0.01 0.01 -0.07 -0.04 6.97 6.88 1obpB1 GLN 74 HE22 -0.00 -0.03 -0.17 -0.04 7.69 7.45 1obpB1 GLN 74 HA -0.05 0.20 0.84 -0.75 4.36 4.60 1obpB1 GLN 74 HB2 -0.06 -0.06 0.02 -0.04 2.15 2.01 1obpB1 GLN 74 HB3 -0.03 -0.13 0.11 -0.04 2.02 1.92 1obpB1 GLN 74 HG2 -0.02 0.06 -0.06 -0.04 2.40 2.34 1obpB1 GLN 74 HG3 -0.03 0.09 -0.15 -0.04 2.39 2.26 1obpB1 ASP 75 H -0.03 0.19 0.16 -0.55 8.40 8.18 1obpB1 ASP 75 HA -0.03 0.14 0.40 -0.75 4.63 4.38 1obpB1 ASP 75 HB2 -0.02 -0.03 0.16 -0.04 2.71 2.79 1obpB1 ASP 75 HB3 -0.01 0.04 -0.01 -0.04 2.70 2.68 1obpB1 ASP 76 H -0.03 0.02 -0.33 -0.55 8.40 7.51 1obpB1 ASP 76 HA -0.01 0.18 0.62 -0.75 4.63 4.66 1obpB1 ASP 76 HB2 -0.00 0.05 0.15 -0.04 2.71 2.87 1obpB1 ASP 76 HB3 -0.01 0.01 0.06 -0.04 2.70 2.72 1obpB1 GLY 77 H -0.06 0.48 -0.62 -0.55 8.43 7.68 1obpB1 GLY 77 HA2 -0.10 0.04 0.33 -0.51 4.01 3.78 1obpB1 GLY 77 HA3 -0.03 0.08 0.41 -0.51 4.01 3.96 1obpB1 THR 78 H -0.05 -0.07 -0.52 -0.55 8.28 7.09 1obpB1 THR 78 HA 0.08 0.15 0.73 -0.75 4.39 4.60 1obpB1 THR 78 HB 0.07 0.08 0.10 -0.04 4.32 4.53 1obpB1 THR 78 HG23 0.02 0.02 -0.05 -0.04 1.22 1.18 1obpB1 TYR 79 H 0.29 0.59 0.34 -0.55 8.29 8.96 1obpB1 TYR 79 HA 0.07 0.34 0.94 -0.75 4.56 5.16 1obpB1 TYR 79 HB2 0.27 -0.04 0.02 -0.04 3.06 3.27 1obpB1 TYR 79 HB3 0.09 -0.02 -0.16 -0.04 2.98 2.85 1obpB1 TYR 79 HD2 0.13 -0.01 -0.31 -0.04 7.15 6.92 1obpB1 TYR 79 HE2 0.09 0.00 -0.21 -0.04 6.85 6.69 1obpB1 VAL 80 H 0.13 0.59 0.36 -0.55 8.24 8.77 1obpB1 VAL 80 HA 0.09 0.38 1.26 -0.75 4.13 5.10 1obpB1 VAL 80 HB 0.04 0.00 0.12 -0.04 2.12 2.24 1obpB1 VAL 80 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 1obpB1 VAL 80 HG23 0.03 0.03 0.09 -0.04 0.95 1.07 1obpB1 ALA 81 H 0.05 0.54 0.36 -0.55 8.40 8.80 1obpB1 ALA 81 HA -0.00 0.16 0.76 -0.75 4.34 4.50 1obpB1 ALA 81 HB3 -0.07 0.00 -0.17 -0.04 1.41 1.13 1obpB1 ASP 82 H -0.01 0.23 0.19 -0.55 8.40 8.27 1obpB1 ASP 82 HA 0.03 0.24 1.03 -0.75 4.63 5.18 1obpB1 ASP 82 HB2 0.00 -0.02 0.07 -0.04 2.71 2.72 1obpB1 ASP 82 HB3 -0.00 -0.00 0.21 -0.04 2.70 2.87 1obpB1 TYR 83 H 0.07 0.67 0.04 -0.55 8.29 8.51 1obpB1 TYR 83 HA -0.05 0.00 0.48 -0.75 4.56 4.23 1obpB1 TYR 83 HB2 -0.08 0.13 -0.14 -0.04 3.06 2.94 1obpB1 TYR 83 HB3 -0.06 -0.02 -0.23 -0.04 2.98 2.63 1obpB1 TYR 83 HD2 -0.20 -0.01 -0.13 -0.04 7.15 6.77 1obpB1 TYR 83 HE2 -0.56 0.04 -0.16 -0.04 6.85 6.13 1obpB1 GLU 84 H -0.36 0.14 0.09 -0.55 8.60 7.92 1obpB1 GLU 84 HA -0.23 -0.01 0.33 -0.75 4.29 3.63 1obpB1 GLU 84 HB2 -0.37 0.16 -0.12 -0.04 2.09 1.72 1obpB1 GLU 84 HB3 -0.18 -0.05 0.15 -0.04 1.99 1.87 1obpB1 GLU 84 HG2 -1.42 -0.05 -0.11 -0.04 2.34 0.71 1obpB1 GLU 84 HG3 -0.79 0.06 -0.08 -0.04 2.34 1.49 1obpB1 GLY 85 H -0.07 0.02 -0.15 -0.55 8.43 7.68 1obpB1 GLY 85 HA2 -0.02 -0.06 0.29 -0.51 4.01 3.71 1obpB1 GLY 85 HA3 0.01 0.36 1.00 -0.51 4.01 4.87 1obpB1 GLN 86 H 0.02 0.42 0.32 -0.55 8.47 8.68 1obpB1 GLN 86 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.91 1obpB1 GLN 86 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1obpB1 GLN 86 HA 0.03 0.16 0.92 -0.75 4.36 4.72 1obpB1 GLN 86 HB2 0.02 -0.02 0.12 -0.04 2.15 2.23 1obpB1 GLN 86 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 1obpB1 GLN 86 HG2 0.01 0.02 -0.04 -0.04 2.40 2.34 1obpB1 GLN 86 HG3 0.00 -0.04 -0.01 -0.04 2.39 2.30 1obpB1 ASN 87 H 0.05 0.31 0.35 -0.55 8.53 8.69 1obpB1 ASN 87 HD21 0.25 0.43 -0.21 -0.04 7.03 7.46 1obpB1 ASN 87 HD22 0.11 0.15 -0.22 -0.04 7.74 7.74 1obpB1 ASN 87 HA 0.05 0.38 1.11 -0.75 4.76 5.54 1obpB1 ASN 87 HB2 0.07 -0.04 0.04 -0.04 2.88 2.91 1obpB1 ASN 87 HB3 0.10 -0.04 -0.15 -0.04 2.79 2.66 1obpB1 VAL 88 H 0.02 0.61 0.35 -0.55 8.24 8.67 1obpB1 VAL 88 HA 0.08 0.31 1.05 -0.75 4.13 4.82 1obpB1 VAL 88 HB -0.01 -0.05 0.20 -0.04 2.12 2.21 1obpB1 VAL 88 HG13 0.03 0.00 -0.08 -0.04 0.97 0.88 1obpB1 VAL 88 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.82 1obpB1 PHE 89 H 0.24 0.80 0.33 -0.55 8.34 9.15 1obpB1 PHE 89 HA -0.02 0.15 0.83 -0.75 4.62 4.83 1obpB1 PHE 89 HB2 -0.00 0.00 -0.14 -0.04 3.15 2.98 1obpB1 PHE 89 HB3 0.12 -0.03 0.04 -0.04 3.06 3.15 1obpB1 PHE 89 HD2 -0.00 -0.02 -0.22 -0.04 7.28 7.00 1obpB1 PHE 89 HE2 0.01 0.00 -0.22 -0.04 7.38 7.14 1obpB1 PHE 89 HZ 0.05 0.00 -0.22 -0.04 7.32 7.11 1obpB1 LYS 90 H -0.37 0.68 0.35 -0.55 8.42 8.53 1obpB1 LYS 90 HA 0.05 0.13 1.01 -0.75 4.32 4.76 1obpB1 LYS 90 HB2 -0.00 -0.01 -0.06 -0.04 1.87 1.76 1obpB1 LYS 90 HB3 -0.05 0.05 0.16 -0.04 1.79 1.91 1obpB1 LYS 90 HG2 0.05 -0.02 -0.08 -0.04 1.46 1.37 1obpB1 LYS 90 HG3 0.01 -0.04 -0.46 -0.04 1.46 0.93 1obpB1 LYS 90 HD2 0.05 -0.08 0.04 -0.04 1.69 1.67 1obpB1 LYS 90 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.62 1obpB1 LYS 90 HE2 0.04 0.26 -0.10 -0.04 2.99 3.15 1obpB1 LYS 90 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 1obpB1 ILE 91 H 0.08 0.23 0.11 -0.55 8.25 8.12 1obpB1 ILE 91 HA -0.09 0.09 0.72 -0.75 4.18 4.15 1obpB1 ILE 91 HB 0.12 0.04 0.12 -0.04 1.89 2.13 1obpB1 ILE 91 HG12 0.14 0.00 -0.12 -0.04 1.49 1.47 1obpB1 ILE 91 HG13 0.22 -0.03 -0.07 -0.04 1.21 1.29 1obpB1 ILE 91 HG23 0.05 -0.00 -0.21 -0.04 0.93 0.73 1obpB1 ILE 91 HD13 0.19 0.01 -0.09 -0.04 0.88 0.95 1obpB1 VAL 92 H -0.01 0.52 0.47 -0.55 8.24 8.67 1obpB1 VAL 92 HA 0.03 0.13 0.65 -0.75 4.13 4.18 1obpB1 VAL 92 HB 0.03 0.01 -0.01 -0.04 2.12 2.12 1obpB1 VAL 92 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.87 1obpB1 VAL 92 HG23 0.02 0.01 -0.07 -0.04 0.95 0.86 1obpB1 SER 93 H 0.06 0.36 0.23 -0.55 8.46 8.56 1obpB1 SER 93 HA 0.09 0.13 0.59 -0.75 4.49 4.54 1obpB1 SER 93 HB2 0.14 0.10 -0.14 -0.04 3.95 4.01 1obpB1 SER 93 HB3 0.32 -0.08 -0.00 -0.04 3.93 4.12 1obpB1 LEU 94 H 0.03 0.28 0.17 -0.55 8.37 8.30 1obpB1 LEU 94 HA -0.36 0.36 0.93 -0.75 4.35 4.52 1obpB1 LEU 94 HB2 -0.03 -0.01 -0.21 -0.04 1.64 1.35 1obpB1 LEU 94 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.54 1obpB1 LEU 94 HG -0.07 -0.02 -0.15 -0.04 1.64 1.36 1obpB1 LEU 94 HD13 -0.05 0.04 0.06 -0.04 0.93 0.94 1obpB1 LEU 94 HD23 -0.12 -0.02 -0.09 -0.04 0.89 0.63 1obpB1 SER 95 H -0.09 0.63 0.35 -0.55 8.46 8.81 1obpB1 SER 95 HA 0.05 0.15 0.55 -0.75 4.49 4.48 1obpB1 SER 95 HB2 0.13 -0.03 0.20 -0.04 3.95 4.20 1obpB1 SER 95 HB3 0.23 0.14 -0.10 -0.04 3.93 4.16 1obpB1 ARG 96 H 0.06 0.16 0.15 -0.55 8.46 8.28 1obpB1 ARG 96 HA 0.04 0.13 0.32 -0.75 4.34 4.08 1obpB1 ARG 96 HB2 0.02 -0.01 0.10 -0.04 1.90 1.97 1obpB1 ARG 96 HB3 0.02 -0.04 0.09 -0.04 1.80 1.83 1obpB1 ARG 96 HG2 -0.04 0.02 -0.10 -0.04 1.67 1.51 1obpB1 ARG 96 HG3 -0.02 0.08 0.08 -0.04 1.67 1.77 1obpB1 ARG 96 HD2 -0.00 0.00 0.00 -0.04 3.22 3.18 1obpB1 ARG 96 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1obpB1 THR 97 H 0.11 -0.13 -0.49 -0.55 8.28 7.23 1obpB1 THR 97 HA -0.19 0.35 1.20 -0.75 4.39 5.00 1obpB1 THR 97 HB -0.01 0.02 0.10 -0.04 4.32 4.40 1obpB1 THR 97 HG23 -0.06 0.00 -0.15 -0.04 1.22 0.97 1obpB1 HIS 98 H 0.23 0.02 0.04 -0.55 8.41 8.16 1obpB1 HIS 98 HA 0.36 0.35 1.17 -0.75 4.63 5.76 1obpB1 HIS 98 HB2 0.16 0.07 0.05 -0.04 3.26 3.50 1obpB1 HIS 98 HB3 0.11 -0.03 -0.18 -0.04 3.20 3.05 1obpB1 HIS 98 HD2 0.12 0.03 -0.33 -0.04 6.97 6.74 1obpB1 HIS 98 HE1 0.07 0.05 -0.28 -0.04 7.75 7.54 1obpB1 LEU 99 H 0.41 0.56 0.29 -0.55 8.37 9.09 1obpB1 LEU 99 HA -0.06 0.26 1.02 -0.75 4.35 4.81 1obpB1 LEU 99 HB2 -0.15 0.05 -0.13 -0.04 1.64 1.37 1obpB1 LEU 99 HB3 0.20 -0.03 -0.01 -0.04 1.64 1.75 1obpB1 LEU 99 HG 0.31 -0.06 -0.30 -0.04 1.64 1.55 1obpB1 LEU 99 HD13 0.08 0.01 -0.14 -0.04 0.93 0.84 1obpB1 LEU 99 HD23 -0.15 -0.00 -0.17 -0.04 0.89 0.52 1obpB1 VAL 100 H 0.08 0.69 0.40 -0.55 8.24 8.87 1obpB1 VAL 100 HA 0.14 0.35 1.13 -0.75 4.13 4.99 1obpB1 VAL 100 HB 0.14 -0.08 0.20 -0.04 2.12 2.34 1obpB1 VAL 100 HG13 0.05 0.01 -0.02 -0.04 0.97 0.97 1obpB1 VAL 100 HG23 0.23 -0.00 -0.03 -0.04 0.95 1.11 1obpB1 ALA 101 H 0.09 0.54 0.38 -0.55 8.40 8.87 1obpB1 ALA 101 HA -0.10 0.13 1.14 -0.75 4.34 4.75 1obpB1 ALA 101 HB3 -0.36 -0.00 -0.15 -0.04 1.41 0.86 1obpB1 HIS 102 H -0.20 0.63 0.39 -0.55 8.41 8.69 1obpB1 HIS 102 HA -0.08 0.30 1.05 -0.75 4.63 5.15 1obpB1 HIS 102 HB2 -0.06 -0.01 0.02 -0.04 3.26 3.16 1obpB1 HIS 102 HB3 -0.09 -0.01 0.18 -0.04 3.20 3.24 1obpB1 HIS 102 HD2 -0.05 0.22 0.10 -0.04 6.97 7.19 1obpB1 HIS 102 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.61 1obpB1 ASN 103 H -0.05 0.70 0.36 -0.55 8.53 9.00 1obpB1 ASN 103 HD21 0.10 0.05 -0.28 -0.04 7.03 6.86 1obpB1 ASN 103 HD22 -0.21 -0.06 -0.25 -0.04 7.74 7.18 1obpB1 ASN 103 HA -0.15 0.29 1.16 -0.75 4.76 5.30 1obpB1 ASN 103 HB2 0.17 -0.04 -0.16 -0.04 2.88 2.81 1obpB1 ASN 103 HB3 -0.02 -0.04 0.03 -0.04 2.79 2.72 1obpB1 ILE 104 H -0.14 0.72 0.39 -0.55 8.25 8.67 1obpB1 ILE 104 HA -0.11 0.19 1.13 -0.75 4.18 4.64 1obpB1 ILE 104 HB -0.07 -0.06 0.23 -0.04 1.89 1.95 1obpB1 ILE 104 HG12 -0.08 -0.00 -0.00 -0.04 1.49 1.36 1obpB1 ILE 104 HG13 -0.45 -0.04 -0.18 -0.04 1.21 0.49 1obpB1 ILE 104 HG23 -0.03 0.00 -0.08 -0.04 0.93 0.78 1obpB1 ILE 104 HD13 -0.06 -0.00 -0.02 -0.04 0.88 0.77 1obpB1 ASN 105 H -0.09 0.73 0.38 -0.55 8.53 9.00 1obpB1 ASN 105 HD21 0.19 0.36 -0.20 -0.04 7.03 7.34 1obpB1 ASN 105 HD22 0.27 -0.03 -0.22 -0.04 7.74 7.72 1obpB1 ASN 105 HA 0.01 0.34 1.08 -0.75 4.76 5.44 1obpB1 ASN 105 HB2 -0.13 -0.01 -0.11 -0.04 2.88 2.59 1obpB1 ASN 105 HB3 -0.18 -0.07 0.08 -0.04 2.79 2.57 1obpB1 VAL 106 H 0.03 0.70 0.28 -0.55 8.24 8.69 1obpB1 VAL 106 HA 0.01 0.27 0.84 -0.75 4.13 4.50 1obpB1 VAL 106 HB 0.01 -0.06 0.16 -0.04 2.12 2.19 1obpB1 VAL 106 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 1obpB1 VAL 106 HG23 0.00 -0.01 -0.19 -0.04 0.95 0.72 1obpB1 ASP 107 H 0.03 0.64 0.22 -0.55 8.40 8.74 1obpB1 ASP 107 HA 0.01 0.34 0.99 -0.75 4.63 5.21 1obpB1 ASP 107 HB2 0.01 -0.09 0.17 -0.04 2.71 2.77 1obpB1 ASP 107 HB3 0.05 0.15 0.10 -0.04 2.70 2.96 1obpB1 LYS 108 H -0.06 0.23 0.10 -0.55 8.42 8.13 1obpB1 LYS 108 HA -0.09 0.12 0.30 -0.75 4.32 3.90 1obpB1 LYS 108 HB2 -0.22 0.05 0.18 -0.04 1.87 1.84 1obpB1 LYS 108 HB3 -0.12 -0.00 0.10 -0.04 1.79 1.72 1obpB1 LYS 108 HG2 -0.28 -0.05 -0.05 -0.04 1.46 1.05 1obpB1 LYS 108 HG3 -0.33 0.05 -0.02 -0.04 1.46 1.11 1obpB1 LYS 108 HD2 -0.08 0.05 0.00 -0.04 1.69 1.62 1obpB1 LYS 108 HD3 -0.11 0.02 0.01 -0.04 1.68 1.56 1obpB1 LYS 108 HE2 -0.08 -0.04 -0.09 -0.04 2.99 2.74 1obpB1 LYS 108 HE3 -0.05 -0.09 0.08 -0.04 2.99 2.89 1obpB1 HIS 109 H 0.01 -0.02 -0.90 -0.55 8.41 6.96 1obpB1 HIS 109 HA -0.00 0.26 0.85 -0.75 4.63 4.99 1obpB1 HIS 109 HB2 -0.00 -0.08 -0.04 -0.04 3.26 3.10 1obpB1 HIS 109 HB3 -0.00 0.04 0.11 -0.04 3.20 3.30 1obpB1 HIS 109 HD2 -0.00 0.03 0.06 -0.04 6.97 7.02 1obpB1 HIS 109 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.66 1obpB1 GLY 110 H 0.03 0.53 0.05 -0.55 8.43 8.50 1obpB1 GLY 110 HA2 0.02 0.06 0.30 -0.51 4.01 3.88 1obpB1 GLY 110 HA3 0.04 0.15 0.55 -0.51 4.01 4.23 1obpB1 GLN 111 H 0.06 -0.07 -0.24 -0.55 8.47 7.67 1obpB1 GLN 111 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 1obpB1 GLN 111 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 1obpB1 GLN 111 HA 0.02 0.14 0.69 -0.75 4.36 4.46 1obpB1 GLN 111 HB2 0.03 0.07 0.00 -0.04 2.15 2.22 1obpB1 GLN 111 HB3 0.06 -0.12 0.06 -0.04 2.02 1.98 1obpB1 GLN 111 HG2 0.02 -0.02 -0.38 -0.04 2.40 1.98 1obpB1 GLN 111 HG3 0.01 0.07 -0.04 -0.04 2.39 2.39 1obpB1 THR 112 H 0.01 0.16 0.22 -0.55 8.28 8.11 1obpB1 THR 112 HA -0.00 0.42 1.10 -0.75 4.39 5.16 1obpB1 THR 112 HB 0.00 0.01 0.03 -0.04 4.32 4.32 1obpB1 THR 112 HG23 0.00 -0.01 0.09 -0.04 1.22 1.26 1obpB1 THR 113 H -0.04 0.75 0.40 -0.55 8.28 8.85 1obpB1 THR 113 HA -0.03 0.11 0.86 -0.75 4.39 4.56 1obpB1 THR 113 HB -0.15 0.02 0.07 -0.04 4.32 4.22 1obpB1 THR 113 HG23 -0.10 0.00 -0.02 -0.04 1.22 1.06 1obpB1 GLU 114 H -0.03 0.10 0.24 -0.55 8.60 8.36 1obpB1 GLU 114 HA -0.03 0.34 1.13 -0.75 4.29 4.98 1obpB1 GLU 114 HB2 0.05 -0.05 0.14 -0.04 2.09 2.18 1obpB1 GLU 114 HB3 0.25 0.07 0.12 -0.04 1.99 2.39 1obpB1 GLU 114 HG2 0.02 0.04 -0.18 -0.04 2.34 2.17 1obpB1 GLU 114 HG3 0.02 -0.02 -0.06 -0.04 2.34 2.23 1obpB1 LEU 115 H -0.02 0.73 0.42 -0.55 8.37 8.96 1obpB1 LEU 115 HA -0.03 0.23 1.04 -0.75 4.35 4.84 1obpB1 LEU 115 HB2 -0.12 -0.05 0.08 -0.04 1.64 1.51 1obpB1 LEU 115 HB3 -0.05 0.11 0.11 -0.04 1.64 1.77 1obpB1 LEU 115 HG -0.17 -0.05 -0.24 -0.04 1.64 1.14 1obpB1 LEU 115 HD13 -0.59 0.01 -0.24 -0.04 0.93 0.07 1obpB1 LEU 115 HD23 -0.20 0.02 -0.12 -0.04 0.89 0.55 1obpB1 THR 116 H -0.00 0.54 0.38 -0.55 8.28 8.65 1obpB1 THR 116 HA 0.05 0.33 1.06 -0.75 4.39 5.08 1obpB1 THR 116 HB -0.02 0.04 0.10 -0.04 4.32 4.41 1obpB1 THR 116 HG23 -0.03 -0.01 -0.13 -0.04 1.22 1.01 1obpB1 GLY 117 H 0.03 0.50 0.38 -0.55 8.43 8.79 1obpB1 GLY 117 HA2 -0.17 0.27 0.94 -0.51 4.01 4.54 1obpB1 GLY 117 HA3 -0.13 0.02 0.39 -0.51 4.01 3.78 1obpB1 LEU 118 H -0.44 0.71 0.44 -0.55 8.37 8.54 1obpB1 LEU 118 HA -0.03 0.29 1.07 -0.75 4.35 4.92 1obpB1 LEU 118 HB2 0.03 0.01 0.10 -0.04 1.64 1.73 1obpB1 LEU 118 HB3 -0.01 -0.12 0.26 -0.04 1.64 1.73 1obpB1 LEU 118 HG 0.02 0.02 -0.21 -0.04 1.64 1.43 1obpB1 LEU 118 HD13 0.14 0.03 0.05 -0.04 0.93 1.11 1obpB1 LEU 118 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.89 1obpB1 PHE 119 H 0.21 0.64 0.40 -0.55 8.34 9.03 1obpB1 PHE 119 HA 0.07 0.21 1.07 -0.75 4.62 5.21 1obpB1 PHE 119 HB2 0.20 -0.05 -0.02 -0.04 3.15 3.24 1obpB1 PHE 119 HB3 0.24 0.06 -0.04 -0.04 3.06 3.29 1obpB1 PHE 119 HD2 -0.30 0.05 -0.23 -0.04 7.28 6.76 1obpB1 PHE 119 HE2 -0.59 0.02 -0.14 -0.04 7.38 6.63 1obpB1 PHE 119 HZ -0.21 0.03 -0.12 -0.04 7.32 6.97 1obpB1 VAL 120 H 0.36 0.60 0.36 -0.55 8.24 9.01 1obpB1 VAL 120 HA 0.26 0.25 1.14 -0.75 4.13 5.02 1obpB1 VAL 120 HB 0.09 -0.07 -0.05 -0.04 2.12 2.05 1obpB1 VAL 120 HG13 0.04 0.00 -0.08 -0.04 0.97 0.89 1obpB1 VAL 120 HG23 -0.03 0.08 0.06 -0.04 0.95 1.02 1obpB1 LYS 121 H -0.39 0.55 0.27 -0.55 8.42 8.29 1obpB1 LYS 121 HA -0.88 0.18 0.95 -0.75 4.32 3.81 1obpB1 LYS 121 HB2 -2.31 -0.06 -0.03 -0.04 1.87 -0.57 1obpB1 LYS 121 HB3 -0.67 -0.02 0.12 -0.04 1.79 1.17 1obpB1 LYS 121 HG2 -0.54 0.02 -0.23 -0.04 1.46 0.67 1obpB1 LYS 121 HG3 -1.44 0.10 -0.06 -0.04 1.46 0.02 1obpB1 LYS 121 HD2 -0.38 0.03 -0.04 -0.04 1.69 1.26 1obpB1 LYS 121 HD3 -0.33 -0.03 -0.02 -0.04 1.68 1.26 1obpB1 LYS 121 HE2 -0.17 -0.05 -0.06 -0.04 2.99 2.67 1obpB1 LYS 121 HE3 -0.12 0.01 -0.21 -0.04 2.99 2.62 1obpB1 LEU 122 H -0.30 0.67 0.21 -0.55 8.37 8.40 1obpB1 LEU 122 HA -0.12 0.04 0.68 -0.75 4.35 4.21 1obpB1 LEU 122 HB2 -0.07 0.09 0.09 -0.04 1.64 1.71 1obpB1 LEU 122 HB3 -0.07 -0.06 -0.00 -0.04 1.64 1.47 1obpB1 LEU 122 HG -0.05 -0.03 -0.02 -0.04 1.64 1.50 1obpB1 LEU 122 HD13 -0.02 0.02 -0.22 -0.04 0.93 0.67 1obpB1 LEU 122 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.78 1obpB1 ASN 123 H -0.11 0.18 0.14 -0.55 8.53 8.19 1obpB1 ASN 123 HD21 -0.11 0.07 0.00 -0.04 7.03 6.96 1obpB1 ASN 123 HD22 -0.16 0.02 -0.05 -0.04 7.74 7.52 1obpB1 ASN 123 HA -0.10 0.20 0.83 -0.75 4.76 4.93 1obpB1 ASN 123 HB2 -0.10 0.06 0.11 -0.04 2.88 2.90 1obpB1 ASN 123 HB3 -0.06 -0.10 -0.01 -0.04 2.79 2.58 1obpB1 VAL 124 H -0.04 0.29 0.16 -0.55 8.24 8.10 1obpB1 VAL 124 HA -0.04 0.14 0.98 -0.75 4.13 4.46 1obpB1 VAL 124 HB -0.02 -0.01 0.02 -0.04 2.12 2.07 1obpB1 VAL 124 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.77 1obpB1 VAL 124 HG23 -0.01 0.02 0.13 -0.04 0.95 1.05 1obpB1 GLU 125 H -0.02 0.18 0.13 -0.55 8.60 8.35 1obpB1 GLU 125 HA 0.00 0.19 0.74 -0.75 4.29 4.47 1obpB1 GLU 125 HB2 -0.01 0.08 0.15 -0.04 2.09 2.27 1obpB1 GLU 125 HB3 0.01 -0.18 0.03 -0.04 1.99 1.80 1obpB1 GLU 125 HG2 -0.00 0.05 0.05 -0.04 2.34 2.40 1obpB1 GLU 125 HG3 0.00 -0.02 0.11 -0.04 2.34 2.39 1obpB1 ASP 126 H 0.02 0.22 0.22 -0.55 8.40 8.31 1obpB1 ASP 126 HA 0.06 0.14 0.39 -0.75 4.63 4.46 1obpB1 ASP 126 HB2 0.03 -0.03 0.16 -0.04 2.71 2.84 1obpB1 ASP 126 HB3 0.04 0.05 -0.00 -0.04 2.70 2.75 1obpB1 GLU 127 H 0.03 0.13 -0.02 -0.55 8.60 8.19 1obpB1 GLU 127 HA 0.05 0.14 0.52 -0.75 4.29 4.24 1obpB1 GLU 127 HB2 0.03 0.07 0.10 -0.04 2.09 2.25 1obpB1 GLU 127 HB3 0.02 0.03 0.12 -0.04 1.99 2.13 1obpB1 GLU 127 HG2 0.02 -0.07 0.04 -0.04 2.34 2.28 1obpB1 GLU 127 HG3 0.02 0.04 -0.21 -0.04 2.34 2.15 1obpB1 ASP 128 H 0.03 0.11 -0.36 -0.55 8.40 7.63 1obpB1 ASP 128 HA 0.03 0.11 0.46 -0.75 4.63 4.47 1obpB1 ASP 128 HB2 -0.00 0.13 0.10 -0.04 2.71 2.90 1obpB1 ASP 128 HB3 -0.01 0.05 0.06 -0.04 2.70 2.75 1obpB1 LEU 129 H 0.06 0.41 -0.09 -0.55 8.37 8.20 1obpB1 LEU 129 HA 0.05 0.06 0.47 -0.75 4.35 4.18 1obpB1 LEU 129 HB2 0.13 0.10 0.17 -0.04 1.64 2.00 1obpB1 LEU 129 HB3 0.30 -0.00 -0.03 -0.04 1.64 1.86 1obpB1 LEU 129 HG 0.04 0.02 -0.04 -0.04 1.64 1.62 1obpB1 LEU 129 HD13 0.12 -0.00 -0.05 -0.04 0.93 0.95 1obpB1 LEU 129 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 1obpB1 GLU 130 H 0.13 0.45 -0.23 -0.55 8.60 8.39 1obpB1 GLU 130 HA 0.26 0.04 0.44 -0.75 4.29 4.27 1obpB1 GLU 130 HB2 0.11 0.04 0.12 -0.04 2.09 2.31 1obpB1 GLU 130 HB3 0.08 0.09 0.14 -0.04 1.99 2.26 1obpB1 GLU 130 HG2 0.06 0.00 -0.00 -0.04 2.34 2.36 1obpB1 GLU 130 HG3 0.08 -0.00 -0.15 -0.04 2.34 2.22 1obpB1 LYS 131 H 0.09 0.42 -0.22 -0.55 8.42 8.15 1obpB1 LYS 131 HA 0.05 0.02 0.47 -0.75 4.32 4.11 1obpB1 LYS 131 HB2 0.05 0.08 0.19 -0.04 1.87 2.15 1obpB1 LYS 131 HB3 0.03 -0.02 0.02 -0.04 1.79 1.78 1obpB1 LYS 131 HG2 0.03 -0.03 0.05 -0.04 1.46 1.47 1obpB1 LYS 131 HG3 0.04 0.10 0.10 -0.04 1.46 1.67 1obpB1 LYS 131 HD2 0.02 -0.05 -0.00 -0.04 1.69 1.62 1obpB1 LYS 131 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1obpB1 LYS 131 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 1obpB1 LYS 131 HE3 0.02 0.02 -0.08 -0.04 2.99 2.91 1obpB1 PHE 132 H 0.13 0.51 -0.14 -0.55 8.34 8.29 1obpB1 PHE 132 HA -0.10 0.03 0.45 -0.75 4.62 4.24 1obpB1 PHE 132 HB2 -0.19 -0.01 0.12 -0.04 3.15 3.03 1obpB1 PHE 132 HB3 -0.30 0.12 0.19 -0.04 3.06 3.03 1obpB1 PHE 132 HD2 -0.82 0.01 -0.03 -0.04 7.28 6.40 1obpB1 PHE 132 HE2 -0.95 0.01 -0.04 -0.04 7.38 6.35 1obpB1 PHE 132 HZ -0.35 0.01 -0.04 -0.04 7.32 6.91 1obpB1 TRP 133 H 0.14 0.59 -0.10 -0.55 7.97 8.05 1obpB1 TRP 133 HE1 0.12 -0.03 -0.02 -0.04 10.20 10.23 1obpB1 TRP 133 HA -0.34 0.05 0.51 -0.75 4.62 4.08 1obpB1 TRP 133 HB2 0.02 0.06 0.15 -0.04 3.23 3.42 1obpB1 TRP 133 HB3 -0.03 -0.03 0.02 -0.04 3.23 3.15 1obpB1 TRP 133 HD1 0.11 0.00 -0.10 -0.04 7.22 7.19 1obpB1 TRP 133 HE3 -0.12 -0.02 0.02 -0.04 7.59 7.43 1obpB1 TRP 133 HZ2 0.13 -0.01 -0.04 -0.04 7.44 7.48 1obpB1 TRP 133 HZ3 0.03 0.01 -0.06 -0.04 7.13 7.07 1obpB1 TRP 133 HH2 0.12 0.07 -0.02 -0.04 7.19 7.32 1obpB1 LYS 134 H 0.12 0.63 -0.09 -0.55 8.42 8.52 1obpB1 LYS 134 HA 0.05 0.01 0.40 -0.75 4.32 4.03 1obpB1 LYS 134 HB2 0.05 0.00 0.13 -0.04 1.87 2.02 1obpB1 LYS 134 HB3 0.04 0.08 0.20 -0.04 1.79 2.06 1obpB1 LYS 134 HG2 0.02 -0.01 0.00 -0.04 1.46 1.42 1obpB1 LYS 134 HG3 0.01 0.01 -0.18 -0.04 1.46 1.26 1obpB1 LYS 134 HD2 0.01 -0.04 0.08 -0.04 1.69 1.70 1obpB1 LYS 134 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 1obpB1 LYS 134 HE2 0.01 -0.00 0.00 -0.04 2.99 2.95 1obpB1 LYS 134 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 1obpB1 LEU 135 H -0.04 0.53 -0.16 -0.55 8.37 8.15 1obpB1 LEU 135 HA -0.04 0.00 0.38 -0.75 4.35 3.94 1obpB1 LEU 135 HB2 -0.04 0.01 0.13 -0.04 1.64 1.71 1obpB1 LEU 135 HB3 -0.14 0.13 0.18 -0.04 1.64 1.77 1obpB1 LEU 135 HG -0.08 0.01 -0.24 -0.04 1.64 1.28 1obpB1 LEU 135 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.88 1obpB1 LEU 135 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1obpB1 THR 136 H -0.29 0.54 -0.20 -0.55 8.28 7.78 1obpB1 THR 136 HA -0.16 0.01 0.47 -0.75 4.39 3.96 1obpB1 THR 136 HB -0.20 0.08 0.16 -0.04 4.32 4.31 1obpB1 THR 136 HG23 -0.04 -0.00 -0.12 -0.04 1.22 1.01 1obpB1 GLU 137 H 0.00 0.54 -0.14 -0.55 8.60 8.46 1obpB1 GLU 137 HA 0.02 0.10 0.59 -0.75 4.29 4.24 1obpB1 GLU 137 HB2 0.01 -0.05 0.09 -0.04 2.09 2.10 1obpB1 GLU 137 HB3 0.04 -0.02 0.10 -0.04 1.99 2.06 1obpB1 GLU 137 HG2 0.03 0.21 0.27 -0.04 2.34 2.80 1obpB1 GLU 137 HG3 0.01 -0.03 0.01 -0.04 2.34 2.30 1obpB1 ASP 138 H -0.01 0.52 -0.15 -0.55 8.40 8.21 1obpB1 ASP 138 HA -0.00 -0.01 0.36 -0.75 4.63 4.22 1obpB1 ASP 138 HB2 -0.02 0.19 0.21 -0.04 2.71 3.04 1obpB1 ASP 138 HB3 -0.01 -0.05 -0.02 -0.04 2.70 2.58 1obpB1 LYS 139 H -0.03 0.36 -0.37 -0.55 8.42 7.82 1obpB1 LYS 139 HA -0.01 0.12 0.74 -0.75 4.32 4.42 1obpB1 LYS 139 HB2 -0.02 0.04 0.05 -0.04 1.87 1.90 1obpB1 LYS 139 HB3 -0.01 -0.05 0.14 -0.04 1.79 1.82 1obpB1 LYS 139 HG2 -0.03 0.27 0.06 -0.04 1.46 1.71 1obpB1 LYS 139 HG3 -0.03 -0.07 0.01 -0.04 1.46 1.33 1obpB1 LYS 139 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 1obpB1 LYS 139 HD3 -0.01 0.09 -0.16 -0.04 1.68 1.55 1obpB1 LYS 139 HE2 -0.02 0.00 -0.07 -0.04 2.99 2.87 1obpB1 LYS 139 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.88 1obpB1 GLY 140 H -0.00 0.42 -0.61 -0.55 8.43 7.69 1obpB1 GLY 140 HA2 0.01 0.04 0.29 -0.51 4.01 3.84 1obpB1 GLY 140 HA3 0.00 -0.01 0.33 -0.51 4.01 3.83 1obpB1 ILE 141 H 0.01 0.46 -0.05 -0.55 8.25 8.12 1obpB1 ILE 141 HA 0.02 0.08 0.74 -0.75 4.18 4.27 1obpB1 ILE 141 HB 0.00 0.07 0.07 -0.04 1.89 2.00 1obpB1 ILE 141 HG12 0.02 -0.01 -0.01 -0.04 1.49 1.44 1obpB1 ILE 141 HG13 -0.00 0.08 -0.21 -0.04 1.21 1.04 1obpB1 ILE 141 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.76 1obpB1 ILE 141 HD13 -0.01 -0.02 0.00 -0.04 0.88 0.81 1obpB1 ASP 142 H 0.04 0.16 0.15 -0.55 8.40 8.20 1obpB1 ASP 142 HA 0.04 0.10 0.52 -0.75 4.63 4.53 1obpB1 ASP 142 HB2 0.03 0.12 0.12 -0.04 2.71 2.93 1obpB1 ASP 142 HB3 0.04 -0.05 0.03 -0.04 2.70 2.68 1obpB1 LYS 143 H 0.05 0.18 0.15 -0.55 8.42 8.25 1obpB1 LYS 143 HA 0.29 0.14 0.28 -0.75 4.32 4.27 1obpB1 LYS 143 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 1obpB1 LYS 143 HB3 0.00 0.03 0.00 -0.04 1.79 1.79 1obpB1 LYS 143 HG2 -0.22 0.01 0.02 -0.04 1.46 1.23 1obpB1 LYS 143 HG3 0.02 0.05 0.04 -0.04 1.46 1.53 1obpB1 LYS 143 HD2 -0.16 0.01 0.02 -0.04 1.69 1.52 1obpB1 LYS 143 HD3 -0.26 -0.01 0.01 -0.04 1.68 1.38 1obpB1 LYS 143 HE2 -0.40 0.03 -0.00 -0.04 2.99 2.58 1obpB1 LYS 143 HE3 -0.41 -0.01 -0.00 -0.04 2.99 2.53 1obpB1 LYS 144 H 0.05 0.05 -0.28 -0.55 8.42 7.70 1obpB1 LYS 144 HA 0.07 0.16 0.58 -0.75 4.32 4.38 1obpB1 LYS 144 HB2 0.03 0.04 0.11 -0.04 1.87 2.01 1obpB1 LYS 144 HB3 0.02 -0.01 0.06 -0.04 1.79 1.82 1obpB1 LYS 144 HG2 0.02 0.02 -0.01 -0.04 1.46 1.44 1obpB1 LYS 144 HG3 0.03 -0.12 -0.04 -0.04 1.46 1.30 1obpB1 LYS 144 HD2 0.04 0.06 -0.43 -0.04 1.69 1.32 1obpB1 LYS 144 HD3 0.02 0.02 -0.15 -0.04 1.68 1.53 1obpB1 LYS 144 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 1obpB1 LYS 144 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1obpB1 ASN 145 H 0.09 0.41 -0.64 -0.55 8.53 7.85 1obpB1 ASN 145 HD21 0.03 0.00 -0.00 -0.04 7.03 7.02 1obpB1 ASN 145 HD22 0.03 -0.05 0.07 -0.04 7.74 7.76 1obpB1 ASN 145 HA 0.06 0.16 0.77 -0.75 4.76 4.99 1obpB1 ASN 145 HB2 0.06 0.16 0.14 -0.04 2.88 3.20 1obpB1 ASN 145 HB3 0.05 -0.02 0.21 -0.04 2.79 2.99 1obpB1 VAL 146 H 0.12 0.30 -0.53 -0.55 8.24 7.58 1obpB1 VAL 146 HA 0.13 0.14 0.80 -0.75 4.13 4.44 1obpB1 VAL 146 HB 0.19 -0.02 0.03 -0.04 2.12 2.27 1obpB1 VAL 146 HG13 0.22 0.03 -0.27 -0.04 0.97 0.90 1obpB1 VAL 146 HG23 0.29 0.01 -0.19 -0.04 0.95 1.02 1obpB1 VAL 147 H 0.14 0.17 0.09 -0.55 8.24 8.09 1obpB1 VAL 147 HA -0.02 0.18 0.83 -0.75 4.13 4.37 1obpB1 VAL 147 HB -0.01 -0.02 0.06 -0.04 2.12 2.10 1obpB1 VAL 147 HG13 -0.59 -0.01 -0.20 -0.04 0.97 0.13 1obpB1 VAL 147 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.75 1obpB1 ASN 148 H -0.05 0.25 0.08 -0.55 8.53 8.27 1obpB1 ASN 148 HD21 0.05 0.03 -0.00 -0.04 7.03 7.06 1obpB1 ASN 148 HD22 0.07 0.08 0.00 -0.04 7.74 7.85 1obpB1 ASN 148 HA 0.05 0.11 0.72 -0.75 4.76 4.88 1obpB1 ASN 148 HB2 0.05 0.10 0.07 -0.04 2.88 3.06 1obpB1 ASN 148 HB3 -0.00 0.04 0.19 -0.04 2.79 2.97 1obpB1 PHE 149 H 0.31 0.28 0.10 -0.55 8.34 8.48 1obpB1 PHE 149 HA -0.03 0.16 0.50 -0.75 4.62 4.50 1obpB1 PHE 149 HB2 -0.07 -0.00 0.11 -0.04 3.15 3.15 1obpB1 PHE 149 HB3 -0.05 0.05 0.03 -0.04 3.06 3.04 1obpB1 PHE 149 HD2 -0.06 0.06 -0.01 -0.04 7.28 7.23 1obpB1 PHE 149 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.32 1obpB1 PHE 149 HZ -0.02 0.02 -0.02 -0.04 7.32 7.26 1obpB1 LEU 150 H 0.09 0.07 -0.02 -0.55 8.37 7.96 1obpB1 LEU 150 HA 0.04 0.13 0.31 -0.75 4.35 4.07 1obpB1 LEU 150 HB2 0.00 0.02 0.09 -0.04 1.64 1.71 1obpB1 LEU 150 HB3 0.02 -0.05 0.08 -0.04 1.64 1.65 1obpB1 LEU 150 HG 0.02 0.03 -0.21 -0.04 1.64 1.45 1obpB1 LEU 150 HD13 0.00 0.01 0.03 -0.04 0.93 0.94 1obpB1 LEU 150 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1obpB1 GLU 151 H 0.04 0.06 -0.30 -0.55 8.60 7.85 1obpB1 GLU 151 HA 0.12 0.12 0.41 -0.75 4.29 4.19 1obpB1 GLU 151 HB2 0.02 0.04 -0.00 -0.04 2.09 2.11 1obpB1 GLU 151 HB3 0.07 0.07 0.00 -0.04 1.99 2.08 1obpB1 GLU 151 HG2 0.05 -0.10 -0.01 -0.04 2.34 2.23 1obpB1 GLU 151 HG3 0.03 0.03 -0.01 -0.04 2.34 2.35 1obpB1 ASN 152 H 0.01 0.17 -0.45 -0.55 8.53 7.70 1obpB1 ASN 152 HD21 -0.26 -0.06 -0.05 -0.04 7.03 6.62 1obpB1 ASN 152 HD22 -0.31 -0.04 -0.01 -0.04 7.74 7.34 1obpB1 ASN 152 HA 0.01 0.13 0.40 -0.75 4.76 4.55 1obpB1 ASN 152 HB2 -0.06 0.07 0.14 -0.04 2.88 2.99 1obpB1 ASN 152 HB3 -0.07 -0.00 -0.03 -0.04 2.79 2.65 1obpB1 GLU 153 H 0.01 0.42 -0.09 -0.55 8.60 8.39 1obpB1 GLU 153 HA -0.05 0.03 0.39 -0.75 4.29 3.90 1obpB1 GLU 153 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 1obpB1 GLU 153 HB3 -0.01 0.03 -0.02 -0.04 1.99 1.95 1obpB1 GLU 153 HG2 -0.04 -0.01 0.02 -0.04 2.34 2.27 1obpB1 GLU 153 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 1obpB1 ASP 154 H 0.01 0.28 -0.36 -0.55 8.40 7.78 1obpB1 ASP 154 HA -0.09 0.07 0.53 -0.75 4.63 4.39 1obpB1 ASP 154 HB2 -0.06 -0.01 0.05 -0.04 2.71 2.65 1obpB1 ASP 154 HB3 -0.40 -0.07 0.00 -0.04 2.70 2.19 1obpB1 HIS 155 H 0.02 0.30 -0.77 -0.55 8.41 7.41 1obpB1 HIS 155 HA -0.02 0.06 0.65 -0.75 4.63 4.57 1obpB1 HIS 155 HB2 -0.03 0.04 0.18 -0.04 3.26 3.41 1obpB1 HIS 155 HB3 -0.03 -0.06 0.15 -0.04 3.20 3.22 1obpB1 HIS 155 HD2 -0.09 -0.04 -0.01 -0.04 6.97 6.79 1obpB1 HIS 155 HE1 -0.06 -0.10 -0.07 -0.04 7.75 7.48 1obpB1 PRO 156 HA -0.12 0.11 0.44 -0.51 4.44 4.36 1obpB1 PRO 156 HB2 -0.20 -0.08 0.10 -0.04 2.28 2.05 1obpB1 PRO 156 HB3 -0.17 0.05 0.10 -0.04 2.02 1.96 1obpB1 PRO 156 HG2 -0.03 -0.06 -0.21 -0.04 2.03 1.69 1obpB1 PRO 156 HG3 -0.10 0.03 -0.05 -0.04 2.03 1.87 1obpB1 PRO 156 HD2 -0.03 0.06 -0.19 -0.04 3.68 3.48 1obpB1 PRO 156 HD3 -0.06 0.41 -0.21 -0.04 3.65 3.75 1obpB1 HIS 157 H -0.29 0.25 0.03 -0.55 8.41 7.85 1obpB1 HIS 157 HA 0.03 0.17 0.28 -0.75 4.63 4.36 1obpB1 HIS 157 HB2 0.02 -0.02 0.07 -0.04 3.26 3.30 1obpB1 HIS 157 HB3 0.01 0.19 -0.15 -0.04 3.20 3.21 1obpB1 HIS 157 HD2 -0.01 0.06 -0.07 -0.04 6.97 6.91 1obpB1 HIS 157 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70