============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 27 1.000 -26.108 -12.716 3.759 -99.200 -91.000 PHE 29 1.000 -19.230 -20.192 4.759 -99.200 -91.000 TRP 36 1.040 -8.252 -17.985 3.781 -99.200 -91.000 TRP6 36 1.020 -8.221 -17.375 6.057 -99.200 -91.000 TRP 47 1.040 -7.101 -12.206 -3.224 -99.200 -91.000 TRP6 47 1.020 -6.097 -13.330 -5.030 -99.200 -91.000 TYR 58 0.840 -17.098 -26.283 -3.756 -99.200 -91.000 TYR 61 0.840 -10.479 -17.223 -9.268 -99.200 -91.000 TYR 62 0.840 -4.762 -21.106 -4.487 -99.200 -91.000 PHE 70 1.000 0.163 -19.516 1.921 -99.200 -91.000 TYR 82 0.840 -11.193 -25.825 7.444 -99.200 -91.000 TYR 96 0.840 -1.825 -15.192 6.204 -99.200 -91.000 TYR 97 0.840 -6.960 -8.464 8.707 -99.200 -91.000 TRP 107 1.040 -15.084 -9.115 -5.753 -99.200 -91.000 TRP6 107 1.020 -15.232 -10.613 -7.553 -99.200 -91.000 PHE 108 1.000 -11.829 -9.213 -2.945 -99.200 -91.000 TYR 110 0.840 -20.454 -7.609 5.876 -99.200 -91.000 TRP 111 1.040 -12.241 -6.739 4.827 -99.200 -91.000 TRP6 111 1.020 -10.056 -6.788 3.962 -99.200 -91.000 TYR 130 0.840 20.124 -4.591 30.118 -99.200 -91.000 TYR 153 0.840 10.171 -8.522 23.278 -99.200 -91.000 PHE 154 1.000 10.347 -15.253 17.798 -99.200 -91.000 TRP 162 1.040 6.993 2.659 33.325 -99.200 -91.000 TRP6 162 1.020 9.173 3.038 34.117 -99.200 -91.000 HIS 172 0.900 5.278 9.797 25.804 -99.200 -91.000 PHE 174 1.000 9.003 5.636 23.231 -99.200 -91.000 TYR 183 0.840 10.140 -8.849 17.363 -99.200 -91.000 TRP 196 1.040 13.594 9.222 40.880 -99.200 -91.000 TRP6 196 1.020 15.834 9.238 40.180 -99.200 -91.000 HIS 207 0.900 8.794 -13.043 26.338 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cbvH1 GLU 1 HA 0.01 -0.04 0.17 -0.75 4.29 3.67 1cbvH1 GLU 1 HB2 0.03 0.04 0.07 -0.04 2.09 2.19 1cbvH1 GLU 1 HB3 0.01 -0.08 -0.03 -0.04 1.99 1.85 1cbvH1 GLU 1 HG2 0.05 0.04 0.08 -0.04 2.34 2.47 1cbvH1 GLU 1 HG3 0.07 0.07 0.06 -0.04 2.34 2.50 1cbvH1 VAL 2 H -0.08 0.04 0.12 -0.55 8.24 7.77 1cbvH1 VAL 2 HA -0.07 0.08 0.48 -0.75 4.13 3.87 1cbvH1 VAL 2 HB -0.17 0.10 0.11 -0.04 2.12 2.11 1cbvH1 VAL 2 HG13 -0.18 -0.02 0.04 -0.04 0.97 0.76 1cbvH1 VAL 2 HG23 -0.36 -0.01 -0.17 -0.04 0.95 0.36 1cbvH1 GLN 3 H -0.05 -0.12 -0.10 -0.55 8.47 7.66 1cbvH1 GLN 3 HA 0.02 0.02 0.36 -0.75 4.36 4.00 1cbvH1 GLN 3 HB2 0.02 0.00 -0.06 -0.04 2.15 2.07 1cbvH1 GLN 3 HB3 -0.00 0.07 -0.51 -0.04 2.02 1.53 1cbvH1 GLN 3 HG2 -0.02 0.31 0.41 -0.04 2.40 3.06 1cbvH1 GLN 3 HG3 -0.00 -0.03 -0.31 -0.04 2.39 2.01 1cbvH1 GLN 3 HE21 -0.01 -0.08 0.00 -0.04 6.97 6.84 1cbvH1 GLN 3 HE22 -0.02 0.06 0.10 -0.04 7.69 7.78 1cbvH1 PRO 4 HA -0.01 0.21 0.26 -0.51 4.44 4.40 1cbvH1 PRO 4 HB2 0.02 -0.08 0.02 -0.04 2.28 2.19 1cbvH1 PRO 4 HB3 -0.06 0.01 -0.09 -0.04 2.02 1.84 1cbvH1 PRO 4 HG2 0.06 0.07 -0.31 -0.04 2.03 1.81 1cbvH1 PRO 4 HG3 -0.02 0.09 -0.29 -0.04 2.03 1.77 1cbvH1 PRO 4 HD2 0.09 0.05 -0.01 -0.04 3.68 3.77 1cbvH1 PRO 4 HD3 0.03 0.02 -0.16 -0.04 3.65 3.49 1cbvH1 VAL 5 H 0.00 0.22 0.20 -0.55 8.24 8.12 1cbvH1 VAL 5 HA 0.06 0.08 0.67 -0.75 4.13 4.18 1cbvH1 VAL 5 HB 0.01 -0.02 0.12 -0.04 2.12 2.19 1cbvH1 VAL 5 HG13 0.03 0.01 0.05 -0.04 0.97 1.02 1cbvH1 VAL 5 HG23 0.02 0.03 -0.16 -0.04 0.95 0.80 1cbvH1 GLU 6 H 0.08 0.31 0.23 -0.55 8.60 8.67 1cbvH1 GLU 6 HA 0.11 0.17 0.92 -0.75 4.29 4.73 1cbvH1 GLU 6 HB2 0.27 0.13 0.05 -0.04 2.09 2.50 1cbvH1 GLU 6 HB3 0.25 -0.07 0.01 -0.04 1.99 2.14 1cbvH1 GLU 6 HG2 0.15 0.27 -0.05 -0.04 2.34 2.66 1cbvH1 GLU 6 HG3 0.30 0.09 -0.28 -0.04 2.34 2.40 1cbvH1 THR 7 H 0.08 0.37 0.24 -0.55 8.28 8.43 1cbvH1 THR 7 HA 0.03 0.13 0.57 -0.75 4.39 4.37 1cbvH1 THR 7 HB 0.02 -0.10 0.23 -0.04 4.32 4.43 1cbvH1 THR 7 HG23 0.02 0.08 0.13 -0.04 1.22 1.41 1cbvH1 GLY 8 H 0.00 0.18 0.22 -0.55 8.43 8.28 1cbvH1 GLY 8 HA2 -0.02 0.04 0.33 -0.51 4.01 3.85 1cbvH1 GLY 8 HA3 -0.03 0.18 0.47 -0.51 4.01 4.12 1cbvH1 GLY 9 H -0.02 -0.07 -0.13 -0.55 8.43 7.67 1cbvH1 GLY 9 HA2 -0.07 0.07 0.55 -0.51 4.01 4.05 1cbvH1 GLY 9 HA3 -0.02 -0.02 0.28 -0.51 4.01 3.74 1cbvH1 GLY 10 H -0.04 0.18 0.33 -0.55 8.43 8.35 1cbvH1 GLY 10 HA2 -0.01 0.06 0.37 -0.51 4.01 3.92 1cbvH1 GLY 10 HA3 -0.01 0.07 0.37 -0.51 4.01 3.92 1cbvH1 LEU 11 H 0.02 0.19 0.14 -0.55 8.37 8.18 1cbvH1 LEU 11 HA 0.08 0.26 0.89 -0.75 4.35 4.82 1cbvH1 LEU 11 HB2 0.09 0.01 0.12 -0.04 1.64 1.81 1cbvH1 LEU 11 HB3 0.20 0.08 0.04 -0.04 1.64 1.91 1cbvH1 LEU 11 HG 0.13 0.04 0.01 -0.04 1.64 1.78 1cbvH1 LEU 11 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 1cbvH1 LEU 11 HD23 0.03 -0.04 0.09 -0.04 0.89 0.92 1cbvH1 VAL 12 H 0.04 0.77 0.28 -0.55 8.24 8.79 1cbvH1 VAL 12 HA 0.00 0.10 0.84 -0.75 4.13 4.32 1cbvH1 VAL 12 HB -0.02 0.04 -0.03 -0.04 2.12 2.07 1cbvH1 VAL 12 HG13 -0.04 -0.01 -0.22 -0.04 0.97 0.67 1cbvH1 VAL 12 HG23 -0.01 -0.02 -0.17 -0.04 0.95 0.71 1cbvH1 GLN 13 H -0.00 0.09 0.10 -0.55 8.47 8.12 1cbvH1 GLN 13 HA -0.01 0.23 0.55 -0.75 4.36 4.38 1cbvH1 GLN 13 HB2 -0.02 0.02 0.04 -0.04 2.15 2.15 1cbvH1 GLN 13 HB3 -0.03 0.00 0.14 -0.04 2.02 2.10 1cbvH1 GLN 13 HG2 -0.01 -0.08 0.09 -0.04 2.40 2.36 1cbvH1 GLN 13 HG3 -0.02 -0.01 0.05 -0.04 2.39 2.36 1cbvH1 GLN 13 HE21 -0.08 0.20 0.00 -0.04 6.97 7.05 1cbvH1 GLN 13 HE22 -0.05 -0.08 0.07 -0.04 7.69 7.59 1cbvH1 PRO 14 HA 0.01 -0.04 0.27 -0.51 4.44 4.17 1cbvH1 PRO 14 HB2 -0.01 0.04 0.01 -0.04 2.28 2.28 1cbvH1 PRO 14 HB3 0.00 0.04 -0.01 -0.04 2.02 2.01 1cbvH1 PRO 14 HG2 -0.00 -0.02 -0.05 -0.04 2.03 1.92 1cbvH1 PRO 14 HG3 0.02 0.00 -0.18 -0.04 2.03 1.83 1cbvH1 PRO 14 HD2 -0.02 0.10 -0.09 -0.04 3.68 3.63 1cbvH1 PRO 14 HD3 0.01 0.20 -0.10 -0.04 3.65 3.72 1cbvH1 LYS 15 H 0.01 0.32 0.01 -0.55 8.42 8.20 1cbvH1 LYS 15 HA -0.00 -0.01 0.24 -0.75 4.32 3.79 1cbvH1 LYS 15 HB2 -0.01 0.28 0.12 -0.04 1.87 2.22 1cbvH1 LYS 15 HB3 -0.01 -0.06 0.19 -0.04 1.79 1.88 1cbvH1 LYS 15 HG2 -0.00 0.09 -0.02 -0.04 1.46 1.48 1cbvH1 LYS 15 HG3 -0.00 -0.13 -0.35 -0.04 1.46 0.94 1cbvH1 LYS 15 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.58 1cbvH1 LYS 15 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1cbvH1 LYS 15 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1cbvH1 LYS 15 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 1cbvH1 GLY 16 H -0.01 0.05 -0.35 -0.55 8.43 7.58 1cbvH1 GLY 16 HA2 -0.02 0.11 0.48 -0.51 4.01 4.06 1cbvH1 GLY 16 HA3 -0.02 0.10 0.26 -0.51 4.01 3.83 1cbvH1 SER 17 H -0.05 0.25 0.19 -0.55 8.46 8.31 1cbvH1 SER 17 HA -0.09 0.34 0.77 -0.75 4.49 4.76 1cbvH1 SER 17 HB2 -0.06 -0.06 0.00 -0.04 3.95 3.79 1cbvH1 SER 17 HB3 -0.09 0.02 0.01 -0.04 3.93 3.84 1cbvH1 LEU 18 H -0.19 0.51 0.30 -0.55 8.37 8.46 1cbvH1 LEU 18 HA -0.11 0.08 0.66 -0.75 4.35 4.23 1cbvH1 LEU 18 HB2 -0.22 -0.06 -0.01 -0.04 1.64 1.32 1cbvH1 LEU 18 HB3 -0.21 0.08 -0.01 -0.04 1.64 1.46 1cbvH1 LEU 18 HG -0.09 -0.01 -0.28 -0.04 1.64 1.22 1cbvH1 LEU 18 HD13 -0.11 0.01 -0.03 -0.04 0.93 0.76 1cbvH1 LEU 18 HD23 -0.07 0.07 0.05 -0.04 0.89 0.90 1cbvH1 LYS 19 H -0.09 0.20 0.10 -0.55 8.42 8.07 1cbvH1 LYS 19 HA -0.13 0.31 1.14 -0.75 4.32 4.88 1cbvH1 LYS 19 HB2 -0.08 -0.01 0.03 -0.04 1.87 1.77 1cbvH1 LYS 19 HB3 -0.04 -0.03 0.15 -0.04 1.79 1.83 1cbvH1 LYS 19 HG2 0.15 0.06 -0.41 -0.04 1.46 1.21 1cbvH1 LYS 19 HG3 -0.02 -0.03 -0.11 -0.04 1.46 1.26 1cbvH1 LYS 19 HD2 -0.27 -0.03 -0.11 -0.04 1.69 1.25 1cbvH1 LYS 19 HD3 -0.11 -0.01 -0.05 -0.04 1.68 1.48 1cbvH1 LYS 19 HE2 0.04 0.01 -0.02 -0.04 2.99 2.97 1cbvH1 LYS 19 HE3 0.13 -0.02 -0.09 -0.04 2.99 2.96 1cbvH1 LEU 20 H -0.27 0.48 0.04 -0.55 8.37 8.08 1cbvH1 LEU 20 HA -0.10 0.26 0.67 -0.75 4.35 4.43 1cbvH1 LEU 20 HB2 -0.63 -0.02 0.07 -0.04 1.64 1.03 1cbvH1 LEU 20 HB3 -0.39 0.04 -0.07 -0.04 1.64 1.17 1cbvH1 LEU 20 HG -0.25 0.03 -0.21 -0.04 1.64 1.17 1cbvH1 LEU 20 HD13 -0.30 0.02 -0.21 -0.04 0.93 0.40 1cbvH1 LEU 20 HD23 -0.82 -0.02 -0.14 -0.04 0.89 -0.13 1cbvH1 SER 21 H 0.05 0.34 0.27 -0.55 8.46 8.58 1cbvH1 SER 21 HA -0.07 0.32 0.89 -0.75 4.49 4.87 1cbvH1 SER 21 HB2 0.04 -0.12 0.05 -0.04 3.95 3.88 1cbvH1 SER 21 HB3 -0.06 0.01 0.09 -0.04 3.93 3.94 1cbvH1 CYS 22 H -0.12 0.50 0.34 -0.55 8.50 8.67 1cbvH1 CYS 22 HA 0.05 0.28 0.74 -0.75 4.58 4.90 1cbvH1 CYS 22 HB2 -0.03 0.03 -0.07 -0.04 2.97 2.86 1cbvH1 CYS 22 HB3 -0.12 -0.01 -0.04 -0.04 2.97 2.75 1cbvH1 ALA 23 H -0.01 0.90 0.43 -0.55 8.40 9.17 1cbvH1 ALA 23 HA -0.05 0.30 1.02 -0.75 4.34 4.86 1cbvH1 ALA 23 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.35 1cbvH1 ALA 24 H 0.07 0.48 0.23 -0.55 8.40 8.64 1cbvH1 ALA 24 HA 0.02 0.50 1.08 -0.75 4.34 5.19 1cbvH1 ALA 24 HB3 0.21 -0.04 -0.00 -0.04 1.41 1.54 1cbvH1 SER 25 H -0.02 0.37 0.18 -0.55 8.46 8.44 1cbvH1 SER 25 HA -0.04 -0.00 0.76 -0.75 4.49 4.46 1cbvH1 SER 25 HB2 -0.04 -0.03 0.11 -0.04 3.95 3.95 1cbvH1 SER 25 HB3 -0.03 0.21 0.24 -0.04 3.93 4.30 1cbvH1 GLY 26 H -0.03 0.15 0.15 -0.55 8.43 8.15 1cbvH1 GLY 26 HA2 -0.15 0.07 0.44 -0.51 4.01 3.86 1cbvH1 GLY 26 HA3 -0.33 0.10 0.25 -0.51 4.01 3.52 1cbvH1 PHE 27 H 0.00 0.21 0.10 -0.55 8.34 8.10 1cbvH1 PHE 27 HA 0.02 0.05 0.37 -0.75 4.62 4.30 1cbvH1 PHE 27 HB2 0.02 0.04 -0.09 -0.04 3.15 3.08 1cbvH1 PHE 27 HB3 0.01 0.03 0.10 -0.04 3.06 3.16 1cbvH1 PHE 27 HD2 0.01 0.04 -0.07 -0.04 7.28 7.23 1cbvH1 PHE 27 HE2 0.03 0.03 -0.04 -0.04 7.38 7.36 1cbvH1 PHE 27 HZ 0.08 -0.02 -0.06 -0.04 7.32 7.28 1cbvH1 SER 28 H -0.23 0.08 -0.40 -0.55 8.46 7.36 1cbvH1 SER 28 HA 0.14 0.06 0.59 -0.75 4.49 4.53 1cbvH1 SER 28 HB2 0.52 0.01 0.03 -0.04 3.95 4.47 1cbvH1 SER 28 HB3 0.18 -0.09 0.14 -0.04 3.93 4.12 1cbvH1 PHE 29 H 0.12 0.39 0.20 -0.55 8.34 8.50 1cbvH1 PHE 29 HA -0.11 0.09 0.52 -0.75 4.62 4.36 1cbvH1 PHE 29 HB2 -0.11 0.13 0.24 -0.04 3.15 3.37 1cbvH1 PHE 29 HB3 -0.04 -0.12 0.23 -0.04 3.06 3.09 1cbvH1 PHE 29 HD2 -0.06 0.15 -0.13 -0.04 7.28 7.20 1cbvH1 PHE 29 HE2 -0.06 -0.07 -0.10 -0.04 7.38 7.12 1cbvH1 PHE 29 HZ -0.08 0.03 -0.47 -0.04 7.32 6.76 1cbvH1 ASN 30 H 0.26 0.13 0.02 -0.55 8.53 8.40 1cbvH1 ASN 30 HA 0.23 -0.01 0.39 -0.75 4.76 4.61 1cbvH1 ASN 30 HB2 0.10 0.04 -0.05 -0.04 2.88 2.93 1cbvH1 ASN 30 HB3 0.10 -0.00 0.07 -0.04 2.79 2.91 1cbvH1 ASN 30 HD21 0.04 0.09 0.04 -0.04 7.03 7.16 1cbvH1 ASN 30 HD22 0.08 -0.04 0.03 -0.04 7.74 7.77 1cbvH1 THR 31 H 0.07 0.26 -0.82 -0.55 8.28 7.24 1cbvH1 THR 31 HA 0.03 0.06 0.78 -0.75 4.39 4.51 1cbvH1 THR 31 HB 0.06 -0.04 0.01 -0.04 4.32 4.30 1cbvH1 THR 31 HG23 0.06 -0.03 -0.07 -0.04 1.22 1.14 1cbvH1 ASN 32 H -0.07 0.52 0.16 -0.55 8.53 8.59 1cbvH1 ASN 32 HA -0.01 0.01 0.74 -0.75 4.76 4.75 1cbvH1 ASN 32 HB2 -0.09 0.06 0.19 -0.04 2.88 2.99 1cbvH1 ASN 32 HB3 0.02 -0.13 0.11 -0.04 2.79 2.75 1cbvH1 ASN 32 HD21 -0.26 -0.10 -0.07 -0.04 7.03 6.56 1cbvH1 ASN 32 HD22 0.04 -0.08 0.07 -0.04 7.74 7.73 1cbvH1 ALA 33 H -0.07 0.00 0.20 -0.55 8.40 7.99 1cbvH1 ALA 33 HA -0.09 0.28 0.72 -0.75 4.34 4.50 1cbvH1 ALA 33 HB3 -0.16 -0.03 0.11 -0.04 1.41 1.29 1cbvH1 MET 34 H -0.12 0.65 0.36 -0.55 8.47 8.81 1cbvH1 MET 34 HA -0.25 0.11 1.01 -0.75 4.52 4.63 1cbvH1 MET 34 HB2 -0.13 0.04 0.13 -0.04 2.15 2.15 1cbvH1 MET 34 HB3 -0.25 0.02 -0.06 -0.04 2.03 1.69 1cbvH1 MET 34 HG2 -0.45 0.07 -0.25 -0.04 2.63 1.96 1cbvH1 MET 34 HG3 -0.35 -0.01 -0.10 -0.04 2.56 2.06 1cbvH1 MET 34 HE3 -0.84 0.00 -0.08 -0.04 2.10 1.14 1cbvH1 ASN 35 H -0.26 0.95 0.48 -0.55 8.53 9.16 1cbvH1 ASN 35 HA 0.02 0.20 1.12 -0.75 4.76 5.35 1cbvH1 ASN 35 HB2 -0.07 -0.02 0.02 -0.04 2.88 2.77 1cbvH1 ASN 35 HB3 0.21 0.03 -0.01 -0.04 2.79 2.97 1cbvH1 ASN 35 HD21 -0.72 -0.06 -0.15 -0.04 7.03 6.05 1cbvH1 ASN 35 HD22 -0.16 -0.06 -0.20 -0.04 7.74 7.29 1cbvH1 TRP 36 H 0.10 0.76 0.39 -0.55 7.97 8.68 1cbvH1 TRP 36 HA 0.04 0.34 0.92 -0.75 4.62 5.17 1cbvH1 TRP 36 HB2 -0.03 -0.06 0.06 -0.04 3.23 3.16 1cbvH1 TRP 36 HB3 0.09 -0.03 -0.04 -0.04 3.23 3.21 1cbvH1 TRP 36 HD1 0.03 -0.05 -0.17 -0.04 7.22 6.99 1cbvH1 TRP 36 HE1 -0.00 0.20 -0.32 -0.04 10.20 10.03 1cbvH1 TRP 36 HE3 0.16 0.14 -0.06 -0.04 7.59 7.79 1cbvH1 TRP 36 HZ2 -0.06 0.04 -0.62 -0.04 7.44 6.76 1cbvH1 TRP 36 HZ3 0.09 -0.07 -0.64 -0.04 7.13 6.47 1cbvH1 TRP 36 HH2 -0.01 0.10 -0.35 -0.04 7.19 6.89 1cbvH1 VAL 37 H 0.40 0.62 0.22 -0.55 8.24 8.93 1cbvH1 VAL 37 HA 0.15 -0.05 1.01 -0.75 4.13 4.49 1cbvH1 VAL 37 HB 0.03 -0.02 -0.04 -0.04 2.12 2.05 1cbvH1 VAL 37 HG13 0.42 0.03 -0.18 -0.04 0.97 1.19 1cbvH1 VAL 37 HG23 0.06 -0.04 -0.21 -0.04 0.95 0.73 1cbvH1 ARG 38 H 0.05 0.27 0.27 -0.55 8.46 8.50 1cbvH1 ARG 38 HA -0.33 0.24 0.90 -0.75 4.34 4.40 1cbvH1 ARG 38 HB2 -0.45 -0.03 0.01 -0.04 1.90 1.40 1cbvH1 ARG 38 HB3 -1.31 -0.03 -0.01 -0.04 1.80 0.40 1cbvH1 ARG 38 HG2 -0.04 -0.06 -0.02 -0.04 1.67 1.51 1cbvH1 ARG 38 HG3 -0.06 -0.03 -0.10 -0.04 1.67 1.45 1cbvH1 ARG 38 HD2 -0.07 0.11 -0.08 -0.04 3.22 3.13 1cbvH1 ARG 38 HD3 -0.08 -0.01 -0.06 -0.04 3.22 3.03 1cbvH1 GLN 39 H -0.13 0.41 0.19 -0.55 8.47 8.39 1cbvH1 GLN 39 HA 0.06 0.32 0.68 -0.75 4.36 4.67 1cbvH1 GLN 39 HB2 0.25 -0.02 -0.04 -0.04 2.15 2.31 1cbvH1 GLN 39 HB3 0.21 -0.03 0.15 -0.04 2.02 2.31 1cbvH1 GLN 39 HG2 0.08 -0.05 -0.31 -0.04 2.40 2.08 1cbvH1 GLN 39 HG3 0.08 0.16 -0.16 -0.04 2.39 2.43 1cbvH1 GLN 39 HE21 0.03 -0.05 -0.05 -0.04 6.97 6.86 1cbvH1 GLN 39 HE22 0.05 0.17 -0.03 -0.04 7.69 7.83 1cbvH1 ALA 40 H 0.01 0.18 0.11 -0.55 8.40 8.16 1cbvH1 ALA 40 HA 0.00 0.15 0.72 -0.75 4.34 4.46 1cbvH1 ALA 40 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1cbvH1 PRO 41 HA 0.03 0.12 0.21 -0.51 4.44 4.30 1cbvH1 PRO 41 HB2 0.05 0.03 0.05 -0.04 2.28 2.37 1cbvH1 PRO 41 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 1cbvH1 PRO 41 HG2 0.05 0.03 0.04 -0.04 2.03 2.10 1cbvH1 PRO 41 HG3 0.03 -0.00 0.08 -0.04 2.03 2.09 1cbvH1 PRO 41 HD2 0.04 0.09 0.10 -0.04 3.68 3.87 1cbvH1 PRO 41 HD3 0.03 0.37 0.33 -0.04 3.65 4.34 1cbvH1 GLY 42 H 0.03 -0.01 -0.98 -0.55 8.43 6.93 1cbvH1 GLY 42 HA2 0.03 0.11 0.51 -0.51 4.01 4.15 1cbvH1 GLY 42 HA3 0.03 -0.04 0.22 -0.51 4.01 3.71 1cbvH1 LYS 43 H 0.03 0.53 -0.07 -0.55 8.42 8.36 1cbvH1 LYS 43 HA 0.02 0.09 0.44 -0.75 4.32 4.11 1cbvH1 LYS 43 HB2 0.02 0.11 -0.38 -0.04 1.87 1.58 1cbvH1 LYS 43 HB3 0.03 -0.27 0.13 -0.04 1.79 1.64 1cbvH1 LYS 43 HG2 0.02 0.02 0.07 -0.04 1.46 1.52 1cbvH1 LYS 43 HG3 0.02 0.01 0.06 -0.04 1.46 1.51 1cbvH1 LYS 43 HD2 0.02 -0.03 0.02 -0.04 1.69 1.67 1cbvH1 LYS 43 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.64 1cbvH1 LYS 43 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 1cbvH1 LYS 43 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 1cbvH1 GLY 44 H 0.03 0.07 0.07 -0.55 8.43 8.06 1cbvH1 GLY 44 HA2 0.03 0.26 0.73 -0.51 4.01 4.52 1cbvH1 GLY 44 HA3 0.03 -0.03 0.33 -0.51 4.01 3.84 1cbvH1 LEU 45 H 0.05 0.11 0.17 -0.55 8.37 8.16 1cbvH1 LEU 45 HA 0.13 0.30 0.83 -0.75 4.35 4.86 1cbvH1 LEU 45 HB2 0.08 -0.05 0.13 -0.04 1.64 1.76 1cbvH1 LEU 45 HB3 0.18 0.01 -0.00 -0.04 1.64 1.79 1cbvH1 LEU 45 HG 0.02 -0.06 -0.04 -0.04 1.64 1.52 1cbvH1 LEU 45 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.82 1cbvH1 LEU 45 HD23 0.10 0.03 -0.11 -0.04 0.89 0.88 1cbvH1 GLU 46 H 0.13 0.74 0.25 -0.55 8.60 9.17 1cbvH1 GLU 46 HA 0.13 0.07 0.66 -0.75 4.29 4.39 1cbvH1 GLU 46 HB2 0.07 0.02 -0.08 -0.04 2.09 2.06 1cbvH1 GLU 46 HB3 0.07 -0.02 0.05 -0.04 1.99 2.04 1cbvH1 GLU 46 HG2 0.11 0.16 -0.18 -0.04 2.34 2.39 1cbvH1 GLU 46 HG3 0.11 -0.04 0.06 -0.04 2.34 2.43 1cbvH1 TRP 47 H 0.33 0.12 0.11 -0.55 7.97 7.99 1cbvH1 TRP 47 HA 0.04 0.08 0.80 -0.75 4.62 4.79 1cbvH1 TRP 47 HB2 -0.13 0.03 0.07 -0.04 3.23 3.15 1cbvH1 TRP 47 HB3 -0.02 -0.03 0.14 -0.04 3.23 3.28 1cbvH1 TRP 47 HD1 -0.13 -0.01 -0.05 -0.04 7.22 7.00 1cbvH1 TRP 47 HE1 0.12 0.00 -0.24 -0.04 10.20 10.04 1cbvH1 TRP 47 HE3 0.05 -0.04 -0.13 -0.04 7.59 7.43 1cbvH1 TRP 47 HZ2 0.10 -0.00 -0.31 -0.04 7.44 7.18 1cbvH1 TRP 47 HZ3 0.09 -0.00 -0.40 -0.04 7.13 6.77 1cbvH1 TRP 47 HH2 0.14 -0.05 -0.38 -0.04 7.19 6.86 1cbvH1 VAL 48 H -0.21 0.50 0.43 -0.55 8.24 8.41 1cbvH1 VAL 48 HA -0.16 0.14 0.93 -0.75 4.13 4.28 1cbvH1 VAL 48 HB 0.11 0.01 -0.12 -0.04 2.12 2.08 1cbvH1 VAL 48 HG13 0.22 0.01 -0.06 -0.04 0.97 1.09 1cbvH1 VAL 48 HG23 0.24 -0.02 -0.13 -0.04 0.95 1.01 1cbvH1 ALA 49 H -0.63 0.46 0.37 -0.55 8.40 8.06 1cbvH1 ALA 49 HA -0.78 0.18 0.77 -0.75 4.34 3.76 1cbvH1 ALA 49 HB3 0.22 0.02 -0.06 -0.04 1.41 1.55 1cbvH1 ARG 50 H -0.00 0.63 0.41 -0.55 8.46 8.95 1cbvH1 ARG 50 HA 0.14 0.26 0.94 -0.75 4.34 4.92 1cbvH1 ARG 50 HB2 0.74 0.02 -0.24 -0.04 1.90 2.38 1cbvH1 ARG 50 HB3 0.73 -0.07 -0.12 -0.04 1.80 2.30 1cbvH1 ARG 50 HG2 0.30 0.02 -0.33 -0.04 1.67 1.62 1cbvH1 ARG 50 HG3 0.02 0.06 -0.09 -0.04 1.67 1.62 1cbvH1 ARG 50 HD2 -0.11 -0.02 -0.14 -0.04 3.22 2.90 1cbvH1 ARG 50 HD3 -0.11 -0.02 -0.15 -0.04 3.22 2.90 1cbvH1 ILE 51 H 0.04 0.61 0.37 -0.55 8.25 8.72 1cbvH1 ILE 51 HA -0.03 0.20 0.77 -0.75 4.18 4.37 1cbvH1 ILE 51 HB 0.06 -0.08 -0.24 -0.04 1.89 1.59 1cbvH1 ILE 51 HG12 0.08 0.02 -0.14 -0.04 1.49 1.41 1cbvH1 ILE 51 HG13 -0.00 0.01 0.03 -0.04 1.21 1.20 1cbvH1 ILE 51 HG23 0.05 0.05 -0.02 -0.04 0.93 0.97 1cbvH1 ILE 51 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.76 1cbvH1 ARG 52 H -0.00 0.69 -0.02 -0.55 8.46 8.58 1cbvH1 ARG 52 HA 0.01 -0.00 0.60 -0.75 4.34 4.19 1cbvH1 ARG 52 HB2 0.01 0.08 0.19 -0.04 1.90 2.13 1cbvH1 ARG 52 HB3 0.02 -0.22 0.24 -0.04 1.80 1.79 1cbvH1 ARG 52 HG2 0.11 -0.05 0.00 -0.04 1.67 1.69 1cbvH1 ARG 52 HG3 0.24 0.12 0.01 -0.04 1.67 2.00 1cbvH1 ARG 52 HD2 0.09 0.03 0.08 -0.04 3.22 3.39 1cbvH1 ARG 52 HD3 0.09 -0.07 0.06 -0.04 3.22 3.26 1cbvH1 SER 53 H -0.02 0.01 0.06 -0.55 8.46 7.96 1cbvH1 SER 53 HA 0.09 0.29 0.64 -0.75 4.49 4.75 1cbvH1 SER 53 HB2 -0.02 -0.13 0.20 -0.04 3.95 3.96 1cbvH1 SER 53 HB3 0.01 0.33 -0.15 -0.04 3.93 4.08 1cbvH1 LYS 54 H -0.20 0.29 0.12 -0.55 8.42 8.08 1cbvH1 LYS 54 HA -1.22 0.09 0.23 -0.75 4.32 2.66 1cbvH1 LYS 54 HB2 -0.14 0.02 0.11 -0.04 1.87 1.83 1cbvH1 LYS 54 HB3 -0.11 -0.00 0.15 -0.04 1.79 1.78 1cbvH1 LYS 54 HG2 -0.11 0.03 -0.28 -0.04 1.46 1.06 1cbvH1 LYS 54 HG3 -0.15 0.02 0.01 -0.04 1.46 1.29 1cbvH1 LYS 54 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1cbvH1 LYS 54 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1cbvH1 LYS 54 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 1cbvH1 LYS 54 HE3 0.04 0.01 -0.00 -0.04 2.99 3.00 1cbvH1 SER 55 H -0.12 0.10 -0.09 -0.55 8.46 7.81 1cbvH1 SER 55 HA -0.07 0.10 0.46 -0.75 4.49 4.22 1cbvH1 SER 55 HB2 -0.04 -0.03 0.13 -0.04 3.95 3.96 1cbvH1 SER 55 HB3 -0.03 0.05 0.08 -0.04 3.93 4.00 1cbvH1 ASN 56 H -0.08 0.00 -0.28 -0.55 8.53 7.62 1cbvH1 ASN 56 HA -0.03 0.17 0.29 -0.75 4.76 4.43 1cbvH1 ASN 56 HB2 -0.00 -0.10 0.21 -0.04 2.88 2.94 1cbvH1 ASN 56 HB3 0.02 0.06 0.13 -0.04 2.79 2.96 1cbvH1 ASN 56 HD21 0.01 0.09 0.01 -0.04 7.03 7.09 1cbvH1 ASN 56 HD22 -0.03 -0.23 0.07 -0.04 7.74 7.51 1cbvH1 ASN 57 H -0.14 0.72 -0.52 -0.55 8.53 8.05 1cbvH1 ASN 57 HA -0.13 0.06 0.29 -0.75 4.76 4.23 1cbvH1 ASN 57 HB2 -0.03 0.06 0.13 -0.04 2.88 3.00 1cbvH1 ASN 57 HB3 -0.02 -0.05 -0.21 -0.04 2.79 2.48 1cbvH1 ASN 57 HD21 0.02 -0.02 0.03 -0.04 7.03 7.02 1cbvH1 ASN 57 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 1cbvH1 TYR 58 H -0.29 0.53 -0.62 -0.55 8.29 7.36 1cbvH1 TYR 58 HA -0.01 -0.05 -0.12 -0.75 4.56 3.62 1cbvH1 TYR 58 HB2 -0.00 0.12 0.00 -0.04 3.06 3.14 1cbvH1 TYR 58 HB3 -0.00 -0.01 0.06 -0.04 2.98 2.98 1cbvH1 TYR 58 HD2 0.02 0.11 -0.23 -0.04 7.15 7.00 1cbvH1 TYR 58 HE2 0.04 -0.01 -0.06 -0.04 6.85 6.78 1cbvH1 ALA 59 H -0.03 0.74 -0.08 -0.55 8.40 8.49 1cbvH1 ALA 59 HA -0.15 0.03 0.49 -0.75 4.34 3.95 1cbvH1 ALA 59 HB3 -0.15 -0.02 0.08 -0.04 1.41 1.29 1cbvH1 THR 60 H -0.27 0.16 0.33 -0.55 8.28 7.95 1cbvH1 THR 60 HA -0.28 0.24 0.94 -0.75 4.39 4.53 1cbvH1 THR 60 HB -0.14 0.00 0.32 -0.04 4.32 4.46 1cbvH1 THR 60 HG23 -0.38 -0.03 0.05 -0.04 1.22 0.82 1cbvH1 TYR 61 H -0.18 0.81 0.40 -0.55 8.29 8.77 1cbvH1 TYR 61 HA -0.09 0.21 1.03 -0.75 4.56 4.96 1cbvH1 TYR 61 HB2 0.45 -0.07 -0.09 -0.04 3.06 3.32 1cbvH1 TYR 61 HB3 0.41 -0.02 -0.03 -0.04 2.98 3.30 1cbvH1 TYR 61 HD2 0.06 -0.01 -0.13 -0.04 7.15 7.03 1cbvH1 TYR 61 HE2 0.00 -0.02 -0.11 -0.04 6.85 6.68 1cbvH1 TYR 62 H 0.39 0.25 0.19 -0.55 8.29 8.57 1cbvH1 TYR 62 HA -0.36 0.23 0.98 -0.75 4.56 4.66 1cbvH1 TYR 62 HB2 0.04 -0.05 -0.01 -0.04 3.06 3.00 1cbvH1 TYR 62 HB3 -0.08 0.05 -0.02 -0.04 2.98 2.90 1cbvH1 TYR 62 HD2 -0.03 -0.01 -0.01 -0.04 7.15 7.06 1cbvH1 TYR 62 HE2 0.03 -0.05 -0.04 -0.04 6.85 6.75 1cbvH1 ALA 63 H -0.24 0.70 0.25 -0.55 8.40 8.55 1cbvH1 ALA 63 HA 0.44 0.05 0.58 -0.75 4.34 4.65 1cbvH1 ALA 63 HB3 0.10 0.03 0.17 -0.04 1.41 1.67 1cbvH1 ASP 64 H 0.15 0.18 0.21 -0.55 8.40 8.39 1cbvH1 ASP 64 HA 0.07 0.09 0.24 -0.75 4.63 4.27 1cbvH1 ASP 64 HB2 0.06 -0.03 0.13 -0.04 2.71 2.83 1cbvH1 ASP 64 HB3 0.03 0.06 -0.01 -0.04 2.70 2.74 1cbvH1 SER 65 H 0.02 -0.01 -0.61 -0.55 8.46 7.32 1cbvH1 SER 65 HA -0.04 0.10 0.40 -0.75 4.49 4.20 1cbvH1 SER 65 HB2 -0.04 0.05 0.02 -0.04 3.95 3.94 1cbvH1 SER 65 HB3 0.01 -0.03 0.05 -0.04 3.93 3.92 1cbvH1 VAL 66 H -0.16 0.45 -0.09 -0.55 8.24 7.89 1cbvH1 VAL 66 HA -0.54 0.19 0.82 -0.75 4.13 3.85 1cbvH1 VAL 66 HB -1.22 -0.06 0.02 -0.04 2.12 0.82 1cbvH1 VAL 66 HG13 -0.52 -0.02 -0.18 -0.04 0.97 0.22 1cbvH1 VAL 66 HG23 -0.23 -0.04 0.08 -0.04 0.95 0.73 1cbvH1 LYS 67 H -0.14 0.16 -0.07 -0.55 8.42 7.80 1cbvH1 LYS 67 HA -0.24 0.01 0.36 -0.75 4.32 3.70 1cbvH1 LYS 67 HB2 0.01 0.01 -0.02 -0.04 1.87 1.84 1cbvH1 LYS 67 HB3 -0.04 0.11 0.05 -0.04 1.79 1.87 1cbvH1 LYS 67 HG2 -0.01 0.02 -0.08 -0.04 1.46 1.34 1cbvH1 LYS 67 HG3 0.07 -0.01 0.03 -0.04 1.46 1.50 1cbvH1 LYS 67 HD2 0.07 -0.02 -0.01 -0.04 1.69 1.69 1cbvH1 LYS 67 HD3 0.02 0.04 -0.00 -0.04 1.68 1.70 1cbvH1 LYS 67 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 1cbvH1 LYS 67 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1cbvH1 ASP 68 H -0.20 0.14 0.15 -0.55 8.40 7.95 1cbvH1 ASP 68 HA -0.09 0.00 0.33 -0.75 4.63 4.12 1cbvH1 ASP 68 HB2 -0.06 0.19 -0.28 -0.04 2.71 2.52 1cbvH1 ASP 68 HB3 -0.05 0.00 -0.03 -0.04 2.70 2.58 1cbvH1 ARG 69 H -0.20 0.61 -0.81 -0.55 8.46 7.51 1cbvH1 ARG 69 HA -0.01 0.05 0.64 -0.75 4.34 4.26 1cbvH1 ARG 69 HB2 -0.35 0.09 0.14 -0.04 1.90 1.74 1cbvH1 ARG 69 HB3 0.19 -0.06 -0.04 -0.04 1.80 1.84 1cbvH1 ARG 69 HG2 -0.00 -0.03 -0.04 -0.04 1.67 1.56 1cbvH1 ARG 69 HG3 -0.08 -0.01 -0.01 -0.04 1.67 1.52 1cbvH1 ARG 69 HD2 0.13 0.11 -0.21 -0.04 3.22 3.21 1cbvH1 ARG 69 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 1cbvH1 PHE 70 H -0.26 0.45 0.04 -0.55 8.34 8.02 1cbvH1 PHE 70 HA -0.19 0.37 1.01 -0.75 4.62 5.06 1cbvH1 PHE 70 HB2 -0.29 -0.08 -0.13 -0.04 3.15 2.61 1cbvH1 PHE 70 HB3 -0.22 0.03 -0.09 -0.04 3.06 2.74 1cbvH1 PHE 70 HD2 -0.15 -0.05 -0.39 -0.04 7.28 6.64 1cbvH1 PHE 70 HE2 -0.01 0.03 -0.08 -0.04 7.38 7.27 1cbvH1 PHE 70 HZ -0.00 -0.01 -0.05 -0.04 7.32 7.22 1cbvH1 THR 71 H -0.03 0.72 0.33 -0.55 8.28 8.75 1cbvH1 THR 71 HA 0.04 0.14 0.83 -0.75 4.39 4.65 1cbvH1 THR 71 HB -0.01 -0.09 0.12 -0.04 4.32 4.29 1cbvH1 THR 71 HG23 0.06 -0.00 -0.21 -0.04 1.22 1.02 1cbvH1 ILE 72 H 0.40 0.23 0.11 -0.55 8.25 8.45 1cbvH1 ILE 72 HA 0.21 0.27 0.91 -0.75 4.18 4.81 1cbvH1 ILE 72 HB 0.38 -0.05 -0.03 -0.04 1.89 2.14 1cbvH1 ILE 72 HG12 0.22 0.00 -0.31 -0.04 1.49 1.36 1cbvH1 ILE 72 HG13 0.50 0.26 0.08 -0.04 1.21 2.01 1cbvH1 ILE 72 HG23 0.15 0.00 0.00 -0.04 0.93 1.04 1cbvH1 ILE 72 HD13 0.22 -0.04 -0.27 -0.04 0.88 0.75 1cbvH1 SER 73 H 0.24 0.37 0.12 -0.55 8.46 8.63 1cbvH1 SER 73 HA 0.06 0.20 0.82 -0.75 4.49 4.82 1cbvH1 SER 73 HB2 0.06 0.03 -0.04 -0.04 3.95 3.96 1cbvH1 SER 73 HB3 0.04 0.06 -0.14 -0.04 3.93 3.85 1cbvH1 ARG 74 H -0.01 0.29 0.20 -0.55 8.46 8.39 1cbvH1 ARG 74 HA 0.18 0.26 0.75 -0.75 4.34 4.77 1cbvH1 ARG 74 HB2 0.19 -0.05 0.03 -0.04 1.90 2.03 1cbvH1 ARG 74 HB3 0.13 0.09 0.04 -0.04 1.80 2.01 1cbvH1 ARG 74 HG2 0.06 0.06 -0.14 -0.04 1.67 1.61 1cbvH1 ARG 74 HG3 -0.15 -0.06 0.06 -0.04 1.67 1.47 1cbvH1 ARG 74 HD2 0.52 -0.05 -0.08 -0.04 3.22 3.58 1cbvH1 ARG 74 HD3 0.28 -0.12 -0.06 -0.04 3.22 3.27 1cbvH1 ASP 75 H 0.14 0.71 0.09 -0.55 8.40 8.80 1cbvH1 ASP 75 HA 0.03 0.12 0.74 -0.75 4.63 4.77 1cbvH1 ASP 75 HB2 0.18 0.07 -0.23 -0.04 2.71 2.69 1cbvH1 ASP 75 HB3 0.16 -0.03 0.13 -0.04 2.70 2.91 1cbvH1 ASP 76 H 0.10 0.25 0.01 -0.55 8.40 8.22 1cbvH1 ASP 76 HA -0.02 0.07 0.36 -0.75 4.63 4.28 1cbvH1 ASP 76 HB2 0.10 0.00 0.07 -0.04 2.71 2.84 1cbvH1 ASP 76 HB3 0.12 0.01 0.05 -0.04 2.70 2.84 1cbvH1 SER 77 H 0.02 0.08 -0.18 -0.55 8.46 7.83 1cbvH1 SER 77 HA -0.01 0.05 0.42 -0.75 4.49 4.20 1cbvH1 SER 77 HB2 -0.01 0.09 -0.08 -0.04 3.95 3.91 1cbvH1 SER 77 HB3 0.00 0.04 0.06 -0.04 3.93 3.99 1cbvH1 GLN 78 H -0.07 0.29 -0.32 -0.55 8.47 7.83 1cbvH1 GLN 78 HA -0.09 0.20 0.80 -0.75 4.36 4.52 1cbvH1 GLN 78 HB2 -0.02 -0.02 0.04 -0.04 2.15 2.11 1cbvH1 GLN 78 HB3 -0.05 0.02 0.12 -0.04 2.02 2.07 1cbvH1 GLN 78 HG2 -0.03 0.04 -0.02 -0.04 2.40 2.36 1cbvH1 GLN 78 HG3 -0.02 -0.05 -0.28 -0.04 2.39 1.99 1cbvH1 GLN 78 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.92 1cbvH1 GLN 78 HE22 0.02 0.02 -0.02 -0.04 7.69 7.66 1cbvH1 ASN 79 H -0.33 0.46 -0.06 -0.55 8.53 8.05 1cbvH1 ASN 79 HA -1.62 -0.06 0.27 -0.75 4.76 2.60 1cbvH1 ASN 79 HB2 -0.36 0.09 -0.13 -0.04 2.88 2.44 1cbvH1 ASN 79 HB3 -0.74 0.10 0.23 -0.04 2.79 2.34 1cbvH1 ASN 79 HD21 -0.11 -0.06 0.05 -0.04 7.03 6.87 1cbvH1 ASN 79 HD22 -0.16 0.01 0.01 -0.04 7.74 7.56 1cbvH1 MET 80 H -0.22 0.23 -0.21 -0.55 8.47 7.71 1cbvH1 MET 80 HA -0.19 0.35 0.91 -0.75 4.52 4.84 1cbvH1 MET 80 HB2 0.08 -0.12 -0.02 -0.04 2.15 2.06 1cbvH1 MET 80 HB3 -0.57 0.05 -0.03 -0.04 2.03 1.44 1cbvH1 MET 80 HG2 -0.09 0.18 -0.27 -0.04 2.63 2.40 1cbvH1 MET 80 HG3 0.08 -0.06 -0.07 -0.04 2.56 2.46 1cbvH1 MET 80 HE3 -0.07 0.02 -0.08 -0.04 2.10 1.93 1cbvH1 LEU 81 H -0.22 0.64 0.43 -0.55 8.37 8.67 1cbvH1 LEU 81 HA 0.07 0.16 0.88 -0.75 4.35 4.70 1cbvH1 LEU 81 HB2 0.02 -0.02 -0.02 -0.04 1.64 1.58 1cbvH1 LEU 81 HB3 -0.09 -0.06 0.04 -0.04 1.64 1.49 1cbvH1 LEU 81 HG -0.07 -0.04 -0.01 -0.04 1.64 1.48 1cbvH1 LEU 81 HD13 -0.86 -0.03 -0.18 -0.04 0.93 -0.18 1cbvH1 LEU 81 HD23 0.40 0.08 0.04 -0.04 0.89 1.37 1cbvH1 TYR 82 H 0.30 0.68 0.30 -0.55 8.29 9.02 1cbvH1 TYR 82 HA 0.21 0.44 0.89 -0.75 4.56 5.35 1cbvH1 TYR 82 HB2 0.05 -0.10 -0.08 -0.04 3.06 2.89 1cbvH1 TYR 82 HB3 0.00 -0.01 0.00 -0.04 2.98 2.94 1cbvH1 TYR 82 HD2 0.03 0.04 -0.33 -0.04 7.15 6.85 1cbvH1 TYR 82 HE2 0.01 -0.03 -0.18 -0.04 6.85 6.61 1cbvH1 LEU 83 H 0.02 0.40 0.06 -0.55 8.37 8.30 1cbvH1 LEU 83 HA -0.14 0.26 0.66 -0.75 4.35 4.38 1cbvH1 LEU 83 HB2 -1.30 0.04 -0.17 -0.04 1.64 0.17 1cbvH1 LEU 83 HB3 -0.94 -0.06 0.05 -0.04 1.64 0.64 1cbvH1 LEU 83 HG -0.89 -0.01 -0.29 -0.04 1.64 0.41 1cbvH1 LEU 83 HD13 -0.16 0.03 -0.19 -0.04 0.93 0.57 1cbvH1 LEU 83 HD23 -1.11 -0.02 -0.15 -0.04 0.89 -0.43 1cbvH1 GLN 84 H -0.09 0.71 0.25 -0.55 8.47 8.79 1cbvH1 GLN 84 HA -0.18 0.21 0.89 -0.75 4.36 4.53 1cbvH1 GLN 84 HB2 -0.07 -0.02 0.16 -0.04 2.15 2.19 1cbvH1 GLN 84 HB3 -0.09 0.02 0.05 -0.04 2.02 1.96 1cbvH1 GLN 84 HG2 -0.09 -0.03 0.00 -0.04 2.40 2.24 1cbvH1 GLN 84 HG3 -0.08 -0.02 -0.02 -0.04 2.39 2.23 1cbvH1 GLN 84 HE21 -0.09 -0.01 -0.15 -0.04 6.97 6.68 1cbvH1 GLN 84 HE22 -0.09 -0.04 -0.08 -0.04 7.69 7.44 1cbvH1 MET 85 H -0.34 0.57 0.17 -0.55 8.47 8.32 1cbvH1 MET 85 HA -0.57 0.13 0.70 -0.75 4.52 4.02 1cbvH1 MET 85 HB2 -0.56 0.01 0.00 -0.04 2.15 1.56 1cbvH1 MET 85 HB3 -2.10 -0.01 -0.00 -0.04 2.03 -0.12 1cbvH1 MET 85 HG2 -0.72 0.09 -0.06 -0.04 2.63 1.90 1cbvH1 MET 85 HG3 -0.44 -0.13 0.21 -0.04 2.56 2.16 1cbvH1 MET 85 HE3 -1.36 -0.00 -0.10 -0.04 2.10 0.60 1cbvH1 ASN 86 H 0.05 0.59 0.03 -0.55 8.53 8.65 1cbvH1 ASN 86 HA -0.05 0.13 0.83 -0.75 4.76 4.92 1cbvH1 ASN 86 HB2 -0.00 0.26 0.11 -0.04 2.88 3.20 1cbvH1 ASN 86 HB3 -0.02 -0.06 0.13 -0.04 2.79 2.80 1cbvH1 ASN 86 HD21 -0.06 -0.06 -0.13 -0.04 7.03 6.73 1cbvH1 ASN 86 HD22 -0.05 0.14 -0.15 -0.04 7.74 7.65 1cbvH1 ASN 87 H -0.01 0.15 0.08 -0.55 8.53 8.20 1cbvH1 ASN 87 HA -0.00 -0.00 0.32 -0.75 4.76 4.32 1cbvH1 ASN 87 HB2 0.00 0.04 -0.05 -0.04 2.88 2.83 1cbvH1 ASN 87 HB3 -0.00 -0.01 0.14 -0.04 2.79 2.88 1cbvH1 ASN 87 HD21 -0.01 -0.03 0.08 -0.04 7.03 7.02 1cbvH1 ASN 87 HD22 -0.01 0.05 0.13 -0.04 7.74 7.87 1cbvH1 LEU 88 H 0.01 0.27 -0.29 -0.55 8.37 7.82 1cbvH1 LEU 88 HA 0.09 0.13 0.27 -0.75 4.35 4.09 1cbvH1 LEU 88 HB2 0.01 -0.16 -0.08 -0.04 1.64 1.36 1cbvH1 LEU 88 HB3 0.04 0.00 -0.05 -0.04 1.64 1.59 1cbvH1 LEU 88 HG -0.01 0.16 -0.39 -0.04 1.64 1.35 1cbvH1 LEU 88 HD13 -0.07 -0.03 -0.40 -0.04 0.93 0.39 1cbvH1 LEU 88 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.74 1cbvH1 LYS 89 H 0.07 0.23 0.18 -0.55 8.42 8.34 1cbvH1 LYS 89 HA 0.02 0.14 0.66 -0.75 4.32 4.39 1cbvH1 LYS 89 HB2 0.03 -0.01 0.05 -0.04 1.87 1.90 1cbvH1 LYS 89 HB3 0.02 -0.09 0.17 -0.04 1.79 1.85 1cbvH1 LYS 89 HG2 0.01 0.13 0.00 -0.04 1.46 1.56 1cbvH1 LYS 89 HG3 0.01 0.11 -0.20 -0.04 1.46 1.34 1cbvH1 LYS 89 HD2 -0.01 0.09 -0.00 -0.04 1.69 1.73 1cbvH1 LYS 89 HD3 0.00 -0.06 0.01 -0.04 1.68 1.60 1cbvH1 LYS 89 HE2 0.00 -0.08 0.05 -0.04 2.99 2.92 1cbvH1 LYS 89 HE3 -0.00 0.06 0.02 -0.04 2.99 3.02 1cbvH1 THR 90 H 0.02 0.20 0.14 -0.55 8.28 8.10 1cbvH1 THR 90 HA 0.05 0.14 0.41 -0.75 4.39 4.24 1cbvH1 THR 90 HB 0.04 0.09 0.08 -0.04 4.32 4.49 1cbvH1 THR 90 HG23 0.03 0.07 -0.02 -0.04 1.22 1.26 1cbvH1 GLU 91 H 0.03 0.04 -0.19 -0.55 8.60 7.94 1cbvH1 GLU 91 HA 0.04 0.14 0.31 -0.75 4.29 4.03 1cbvH1 GLU 91 HB2 0.03 0.05 0.10 -0.04 2.09 2.23 1cbvH1 GLU 91 HB3 0.02 -0.01 0.08 -0.04 1.99 2.05 1cbvH1 GLU 91 HG2 0.03 -0.04 -0.14 -0.04 2.34 2.15 1cbvH1 GLU 91 HG3 0.01 0.06 -0.06 -0.04 2.34 2.32 1cbvH1 ASP 92 H 0.07 0.36 -0.65 -0.55 8.40 7.64 1cbvH1 ASP 92 HA 0.14 0.08 0.55 -0.75 4.63 4.65 1cbvH1 ASP 92 HB2 0.13 0.12 0.06 -0.04 2.71 2.97 1cbvH1 ASP 92 HB3 0.27 -0.02 0.00 -0.04 2.70 2.91 1cbvH1 THR 93 H 0.08 0.38 -0.01 -0.55 8.28 8.19 1cbvH1 THR 93 HA 0.10 0.13 0.47 -0.75 4.39 4.33 1cbvH1 THR 93 HB 0.07 -0.06 0.25 -0.04 4.32 4.54 1cbvH1 THR 93 HG23 0.07 -0.01 0.19 -0.04 1.22 1.43 1cbvH1 ALA 94 H 0.13 0.34 0.50 -0.55 8.40 8.82 1cbvH1 ALA 94 HA 0.00 0.04 0.62 -0.75 4.34 4.24 1cbvH1 ALA 94 HB3 -0.15 -0.00 -0.29 -0.04 1.41 0.92 1cbvH1 MET 95 H -0.07 0.65 0.26 -0.55 8.47 8.77 1cbvH1 MET 95 HA -0.04 0.32 0.96 -0.75 4.52 5.00 1cbvH1 MET 95 HB2 -0.06 0.15 0.25 -0.04 2.15 2.46 1cbvH1 MET 95 HB3 -0.35 -0.03 0.02 -0.04 2.03 1.63 1cbvH1 MET 95 HG2 -0.04 -0.08 -0.03 -0.04 2.63 2.44 1cbvH1 MET 95 HG3 -0.03 0.01 0.01 -0.04 2.56 2.51 1cbvH1 MET 95 HE3 -0.01 -0.01 -0.17 -0.04 2.10 1.87 1cbvH1 TYR 96 H 0.07 0.62 0.28 -0.55 8.29 8.71 1cbvH1 TYR 96 HA 0.06 0.16 0.89 -0.75 4.56 4.92 1cbvH1 TYR 96 HB2 -0.07 -0.01 -0.06 -0.04 3.06 2.88 1cbvH1 TYR 96 HB3 0.06 0.02 -0.16 -0.04 2.98 2.86 1cbvH1 TYR 96 HD2 -0.04 0.03 -0.21 -0.04 7.15 6.89 1cbvH1 TYR 96 HE2 0.03 0.04 -0.09 -0.04 6.85 6.79 1cbvH1 TYR 97 H 0.33 0.63 0.28 -0.55 8.29 8.98 1cbvH1 TYR 97 HA 0.28 0.06 0.85 -0.75 4.56 4.99 1cbvH1 TYR 97 HB2 0.33 0.06 0.08 -0.04 3.06 3.49 1cbvH1 TYR 97 HB3 0.36 -0.00 -0.08 -0.04 2.98 3.21 1cbvH1 TYR 97 HD2 0.28 0.15 -0.10 -0.04 7.15 7.44 1cbvH1 TYR 97 HE2 0.11 0.08 -0.16 -0.04 6.85 6.84 1cbvH1 CYS 98 H 0.20 0.13 0.10 -0.55 8.50 8.37 1cbvH1 CYS 98 HA -0.85 0.28 0.89 -0.75 4.58 4.14 1cbvH1 CYS 98 HB2 -0.37 0.05 -0.06 -0.04 2.97 2.54 1cbvH1 CYS 98 HB3 -0.13 -0.12 0.03 -0.04 2.97 2.71 1cbvH1 VAL 99 H -0.46 0.79 0.25 -0.55 8.24 8.28 1cbvH1 VAL 99 HA -0.28 0.46 1.04 -0.75 4.13 4.60 1cbvH1 VAL 99 HB -0.39 -0.07 -0.18 -0.04 2.12 1.44 1cbvH1 VAL 99 HG13 -0.59 -0.01 -0.37 -0.04 0.97 -0.05 1cbvH1 VAL 99 HG23 -1.03 -0.00 -0.44 -0.04 0.95 -0.56 1cbvH1 ARG 100 H -0.13 0.81 0.29 -0.55 8.46 8.87 1cbvH1 ARG 100 HA -0.20 0.16 0.89 -0.75 4.34 4.44 1cbvH1 ARG 100 HB2 -0.19 0.01 -0.06 -0.04 1.90 1.63 1cbvH1 ARG 100 HB3 -0.03 0.03 0.12 -0.04 1.80 1.88 1cbvH1 ARG 100 HG2 0.01 -0.06 -0.16 -0.04 1.67 1.42 1cbvH1 ARG 100 HG3 -0.19 0.09 -0.02 -0.04 1.67 1.51 1cbvH1 ARG 100 HD2 -0.16 0.01 -0.12 -0.04 3.22 2.91 1cbvH1 ARG 100 HD3 -0.15 -0.01 -0.16 -0.04 3.22 2.86 1cbvH1 ASP 101 H -0.17 0.55 0.33 -0.55 8.40 8.57 1cbvH1 ASP 101 HA -0.04 -0.37 0.71 -0.75 4.63 4.18 1cbvH1 ASP 101 HB2 -0.09 0.12 0.28 -0.04 2.71 2.98 1cbvH1 ASP 101 HB3 0.03 0.01 0.02 -0.04 2.70 2.72 1cbvH1 GLN 102 H 0.08 0.34 0.31 -0.55 8.47 8.65 1cbvH1 GLN 102 HA 0.24 0.18 0.73 -0.75 4.36 4.75 1cbvH1 GLN 102 HB2 0.05 -0.06 0.10 -0.04 2.15 2.20 1cbvH1 GLN 102 HB3 0.09 -0.10 0.27 -0.04 2.02 2.23 1cbvH1 GLN 102 HG2 0.56 0.03 -0.05 -0.04 2.40 2.90 1cbvH1 GLN 102 HG3 0.17 0.02 -0.03 -0.04 2.39 2.50 1cbvH1 GLN 102 HE21 0.07 0.05 -0.16 -0.04 6.97 6.89 1cbvH1 GLN 102 HE22 0.09 -0.08 -0.06 -0.04 7.69 7.59 1cbvH1 THR 103 H 0.13 0.28 -0.12 -0.55 8.28 8.03 1cbvH1 THR 103 HA 0.07 -0.04 0.37 -0.75 4.39 4.04 1cbvH1 THR 103 HB 0.13 0.04 0.12 -0.04 4.32 4.57 1cbvH1 THR 103 HG23 0.05 0.02 -0.10 -0.04 1.22 1.16 1cbvH1 GLY 104 H 0.02 0.05 0.24 -0.55 8.43 8.19 1cbvH1 GLY 104 HA2 -0.01 0.01 0.34 -0.51 4.01 3.83 1cbvH1 GLY 104 HA3 -0.01 0.14 0.52 -0.51 4.01 4.15 1cbvH1 THR 105 H 0.02 0.35 0.30 -0.55 8.28 8.40 1cbvH1 THR 105 HA -0.02 0.14 0.83 -0.75 4.39 4.59 1cbvH1 THR 105 HB -0.01 0.00 0.00 -0.04 4.32 4.28 1cbvH1 THR 105 HG23 -0.00 -0.00 -0.24 -0.04 1.22 0.93 1cbvH1 ALA 106 H 0.02 0.44 0.32 -0.55 8.40 8.64 1cbvH1 ALA 106 HA -0.08 0.06 0.33 -0.75 4.34 3.89 1cbvH1 ALA 106 HB3 -0.04 0.06 0.11 -0.04 1.41 1.51 1cbvH1 TRP 107 H 0.04 0.24 0.14 -0.55 7.97 7.85 1cbvH1 TRP 107 HA -0.19 -0.17 0.80 -0.75 4.62 4.31 1cbvH1 TRP 107 HB2 -0.39 -0.02 0.09 -0.04 3.23 2.87 1cbvH1 TRP 107 HB3 -0.20 -0.01 -0.17 -0.04 3.23 2.81 1cbvH1 TRP 107 HD1 -0.34 0.04 -0.21 -0.04 7.22 6.67 1cbvH1 TRP 107 HE1 0.01 0.03 -0.07 -0.04 10.20 10.12 1cbvH1 TRP 107 HE3 -0.17 -0.04 -0.06 -0.04 7.59 7.28 1cbvH1 TRP 107 HZ2 -0.16 0.02 -0.05 -0.04 7.44 7.20 1cbvH1 TRP 107 HZ3 -0.11 0.00 -0.04 -0.04 7.13 6.94 1cbvH1 TRP 107 HH2 -0.16 0.02 -0.05 -0.04 7.19 6.96 1cbvH1 PHE 108 H -0.17 0.05 0.07 -0.55 8.34 7.74 1cbvH1 PHE 108 HA -0.23 0.00 0.06 -0.75 4.62 3.69 1cbvH1 PHE 108 HB2 0.16 0.25 0.06 -0.04 3.15 3.59 1cbvH1 PHE 108 HB3 -0.03 0.03 0.08 -0.04 3.06 3.10 1cbvH1 PHE 108 HD2 0.02 0.05 -0.16 -0.04 7.28 7.15 1cbvH1 PHE 108 HE2 0.04 0.02 -0.10 -0.04 7.38 7.29 1cbvH1 PHE 108 HZ -0.65 0.01 -0.11 -0.04 7.32 6.53 1cbvH1 ALA 109 H 0.02 0.01 -0.07 -0.55 8.40 7.81 1cbvH1 ALA 109 HA 0.09 0.18 0.39 -0.75 4.34 4.24 1cbvH1 ALA 109 HB3 -0.18 0.01 -0.04 -0.04 1.41 1.17 1cbvH1 TYR 110 H 0.07 0.44 0.14 -0.55 8.29 8.39 1cbvH1 TYR 110 HA 0.24 0.14 0.79 -0.75 4.56 4.98 1cbvH1 TYR 110 HB2 0.00 0.01 0.12 -0.04 3.06 3.16 1cbvH1 TYR 110 HB3 0.05 0.02 -0.04 -0.04 2.98 2.98 1cbvH1 TYR 110 HD2 0.08 0.04 -0.06 -0.04 7.15 7.17 1cbvH1 TYR 110 HE2 0.12 0.00 -0.05 -0.04 6.85 6.88 1cbvH1 TRP 111 H 0.53 0.27 0.18 -0.55 7.97 8.40 1cbvH1 TRP 111 HA 0.06 0.31 1.02 -0.75 4.62 5.25 1cbvH1 TRP 111 HB2 -0.05 0.01 0.04 -0.04 3.23 3.20 1cbvH1 TRP 111 HB3 -0.08 0.06 -0.06 -0.04 3.23 3.11 1cbvH1 TRP 111 HD1 0.00 0.06 -0.33 -0.04 7.22 6.91 1cbvH1 TRP 111 HE1 0.01 0.26 -0.12 -0.04 10.20 10.31 1cbvH1 TRP 111 HE3 -0.39 0.04 -0.13 -0.04 7.59 7.06 1cbvH1 TRP 111 HZ2 -0.04 0.02 -0.07 -0.04 7.44 7.31 1cbvH1 TRP 111 HZ3 -0.07 0.02 -0.13 -0.04 7.13 6.91 1cbvH1 TRP 111 HH2 -0.06 -0.05 -0.11 -0.04 7.19 6.93 1cbvH1 GLY 112 H 0.22 0.38 0.24 -0.55 8.43 8.72 1cbvH1 GLY 112 HA2 0.17 0.13 0.62 -0.51 4.01 4.41 1cbvH1 GLY 112 HA3 0.16 0.04 0.35 -0.51 4.01 4.05 1cbvH1 GLN 113 H 0.14 0.19 0.25 -0.55 8.47 8.51 1cbvH1 GLN 113 HA 0.19 0.06 0.36 -0.75 4.36 4.21 1cbvH1 GLN 113 HB2 0.09 0.05 0.04 -0.04 2.15 2.29 1cbvH1 GLN 113 HB3 0.09 0.00 0.17 -0.04 2.02 2.24 1cbvH1 GLN 113 HG2 0.10 -0.07 0.24 -0.04 2.40 2.63 1cbvH1 GLN 113 HG3 0.07 0.01 0.13 -0.04 2.39 2.56 1cbvH1 GLN 113 HE21 0.04 0.03 0.09 -0.04 6.97 7.09 1cbvH1 GLN 113 HE22 0.05 -0.03 0.12 -0.04 7.69 7.78 1cbvH1 GLY 114 H 0.21 -0.10 -0.37 -0.55 8.43 7.61 1cbvH1 GLY 114 HA2 0.04 0.04 0.35 -0.51 4.01 3.92 1cbvH1 GLY 114 HA3 -0.25 0.11 0.64 -0.51 4.01 4.00 1cbvH1 THR 115 H -0.10 0.26 0.27 -0.55 8.28 8.16 1cbvH1 THR 115 HA 0.00 0.06 0.06 -0.75 4.39 3.76 1cbvH1 THR 115 HB 0.06 0.35 0.43 -0.04 4.32 5.12 1cbvH1 THR 115 HG23 0.04 -0.02 -0.21 -0.04 1.22 1.00 1cbvH1 LEU 116 H 0.01 0.17 0.14 -0.55 8.37 8.14 1cbvH1 LEU 116 HA 0.03 0.23 0.91 -0.75 4.35 4.77 1cbvH1 LEU 116 HB2 -0.01 -0.04 -0.03 -0.04 1.64 1.52 1cbvH1 LEU 116 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.56 1cbvH1 LEU 116 HG -0.02 -0.02 -0.18 -0.04 1.64 1.38 1cbvH1 LEU 116 HD13 -0.00 0.03 -0.12 -0.04 0.93 0.79 1cbvH1 LEU 116 HD23 -0.03 0.00 -0.08 -0.04 0.89 0.74 1cbvH1 VAL 117 H 0.08 0.64 0.29 -0.55 8.24 8.70 1cbvH1 VAL 117 HA -0.00 0.09 0.85 -0.75 4.13 4.31 1cbvH1 VAL 117 HB 0.17 0.08 0.20 -0.04 2.12 2.53 1cbvH1 VAL 117 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.72 1cbvH1 VAL 117 HG23 -0.16 -0.03 -0.19 -0.04 0.95 0.53 1cbvH1 THR 118 H 0.03 0.99 0.31 -0.55 8.28 9.06 1cbvH1 THR 118 HA 0.07 0.11 0.97 -0.75 4.39 4.78 1cbvH1 THR 118 HB 0.11 -0.02 0.05 -0.04 4.32 4.42 1cbvH1 THR 118 HG23 0.02 0.00 -0.00 -0.04 1.22 1.20 1cbvH1 VAL 119 H 0.09 0.24 0.18 -0.55 8.24 8.21 1cbvH1 VAL 119 HA 0.07 0.51 0.86 -0.75 4.13 4.81 1cbvH1 VAL 119 HB 0.07 0.01 0.15 -0.04 2.12 2.31 1cbvH1 VAL 119 HG13 0.04 -0.03 -0.46 -0.04 0.97 0.47 1cbvH1 VAL 119 HG23 0.04 -0.00 -0.27 -0.04 0.95 0.67 1cbvH1 SER 120 H 0.07 0.60 0.20 -0.55 8.46 8.78 1cbvH1 SER 120 HA 0.04 -0.01 0.49 -0.75 4.49 4.26 1cbvH1 SER 120 HB2 0.30 0.09 -0.19 -0.04 3.95 4.10 1cbvH1 SER 120 HB3 0.14 0.11 -0.14 -0.04 3.93 4.00 1cbvH1 ALA 121 H -0.06 0.11 0.18 -0.55 8.40 8.08 1cbvH1 ALA 121 HA -0.08 0.20 0.83 -0.75 4.34 4.54 1cbvH1 ALA 121 HB3 -0.05 0.00 0.10 -0.04 1.41 1.42 1cbvH1 ALA 122 H -0.24 -0.09 -0.05 -0.55 8.40 7.47 1cbvH1 ALA 122 HA -0.22 -0.01 0.39 -0.75 4.34 3.74 1cbvH1 ALA 122 HB3 -0.50 0.01 0.02 -0.04 1.41 0.89 1cbvH1 LYS 123 H -0.19 0.03 0.11 -0.55 8.42 7.81 1cbvH1 LYS 123 HA -0.16 0.16 0.40 -0.75 4.32 3.97 1cbvH1 LYS 123 HB2 -0.07 -0.02 0.08 -0.04 1.87 1.82 1cbvH1 LYS 123 HB3 -0.03 0.06 -0.10 -0.04 1.79 1.68 1cbvH1 LYS 123 HG2 -0.03 0.01 0.02 -0.04 1.46 1.42 1cbvH1 LYS 123 HG3 -0.01 0.04 0.00 -0.04 1.46 1.46 1cbvH1 LYS 123 HD2 0.01 -0.91 0.21 -0.04 1.69 0.96 1cbvH1 LYS 123 HD3 -0.01 0.05 0.05 -0.04 1.68 1.73 1cbvH1 LYS 123 HE2 0.03 0.01 0.05 -0.04 2.99 3.04 1cbvH1 LYS 123 HE3 0.01 -0.01 0.03 -0.04 2.99 2.97 1cbvH1 THR 124 H 0.04 0.10 0.05 -0.55 8.28 7.92 1cbvH1 THR 124 HA 0.33 0.34 0.59 -0.75 4.39 4.89 1cbvH1 THR 124 HB 0.09 -0.08 0.17 -0.04 4.32 4.46 1cbvH1 THR 124 HG23 0.15 0.02 -0.10 -0.04 1.22 1.26 1cbvH1 THR 125 H 0.24 0.19 0.21 -0.55 8.28 8.38 1cbvH1 THR 125 HA 0.07 0.04 0.62 -0.75 4.39 4.37 1cbvH1 THR 125 HB 0.13 -0.05 0.17 -0.04 4.32 4.53 1cbvH1 THR 125 HG23 0.04 0.04 0.09 -0.04 1.22 1.35 1cbvH1 PRO 126 HA -0.17 0.14 0.47 -0.51 4.44 4.37 1cbvH1 PRO 126 HB2 -0.04 0.04 -0.01 -0.04 2.28 2.23 1cbvH1 PRO 126 HB3 -0.02 0.03 0.10 -0.04 2.02 2.08 1cbvH1 PRO 126 HG2 0.01 -0.02 0.04 -0.04 2.03 2.01 1cbvH1 PRO 126 HG3 0.04 0.07 0.02 -0.04 2.03 2.12 1cbvH1 PRO 126 HD2 0.02 0.07 0.15 -0.04 3.68 3.87 1cbvH1 PRO 126 HD3 0.05 0.13 0.23 -0.04 3.65 4.02 1cbvH1 PRO 127 HA -0.03 0.21 0.48 -0.51 4.44 4.58 1cbvH1 PRO 127 HB2 -0.18 -0.04 -0.28 -0.04 2.28 1.74 1cbvH1 PRO 127 HB3 -0.33 0.02 -0.23 -0.04 2.02 1.44 1cbvH1 PRO 127 HG2 -0.16 -0.03 -0.02 -0.04 2.03 1.78 1cbvH1 PRO 127 HG3 -0.23 0.07 -0.20 -0.04 2.03 1.64 1cbvH1 PRO 127 HD2 -0.14 0.06 0.12 -0.04 3.68 3.68 1cbvH1 PRO 127 HD3 -0.54 0.20 -0.07 -0.04 3.65 3.20 1cbvH1 SER 128 H -0.08 0.92 0.18 -0.55 8.46 8.94 1cbvH1 SER 128 HA -0.24 0.09 0.74 -0.75 4.49 4.33 1cbvH1 SER 128 HB2 -0.26 -0.06 0.12 -0.04 3.95 3.70 1cbvH1 SER 128 HB3 -0.33 -0.01 0.05 -0.04 3.93 3.60 1cbvH1 VAL 129 H -0.29 0.23 0.05 -0.55 8.24 7.68 1cbvH1 VAL 129 HA -0.21 0.41 1.07 -0.75 4.13 4.65 1cbvH1 VAL 129 HB -0.13 0.00 -0.02 -0.04 2.12 1.93 1cbvH1 VAL 129 HG13 -0.15 -0.01 -0.17 -0.04 0.97 0.59 1cbvH1 VAL 129 HG23 -0.13 0.00 -0.09 -0.04 0.95 0.69 1cbvH1 TYR 130 H -0.00 0.74 0.38 -0.55 8.29 8.85 1cbvH1 TYR 130 HA 0.01 0.18 0.76 -0.75 4.56 4.76 1cbvH1 TYR 130 HB2 0.03 -0.07 -0.03 -0.04 3.06 2.95 1cbvH1 TYR 130 HB3 0.03 0.06 0.06 -0.04 2.98 3.09 1cbvH1 TYR 130 HD2 0.02 -0.00 -0.05 -0.04 7.15 7.08 1cbvH1 TYR 130 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.75 1cbvH1 PRO 131 HA 0.14 0.18 0.74 -0.51 4.44 4.98 1cbvH1 PRO 131 HB2 0.15 -0.01 -0.01 -0.04 2.28 2.36 1cbvH1 PRO 131 HB3 0.10 0.04 0.01 -0.04 2.02 2.12 1cbvH1 PRO 131 HG2 0.12 -0.01 0.16 -0.04 2.03 2.26 1cbvH1 PRO 131 HG3 0.10 0.09 0.11 -0.04 2.03 2.28 1cbvH1 PRO 131 HD2 0.18 0.10 0.24 -0.04 3.68 4.16 1cbvH1 PRO 131 HD3 0.11 0.18 0.17 -0.04 3.65 4.07 1cbvH1 LEU 132 H 0.16 0.53 0.13 -0.55 8.37 8.65 1cbvH1 LEU 132 HA 0.08 0.13 0.78 -0.75 4.35 4.58 1cbvH1 LEU 132 HB2 0.09 -0.06 -0.03 -0.04 1.64 1.59 1cbvH1 LEU 132 HB3 0.05 0.03 -0.04 -0.04 1.64 1.64 1cbvH1 LEU 132 HG 0.12 -0.02 -0.25 -0.04 1.64 1.45 1cbvH1 LEU 132 HD13 0.09 -0.01 -0.16 -0.04 0.93 0.82 1cbvH1 LEU 132 HD23 0.06 0.02 -0.14 -0.04 0.89 0.79 1cbvH1 ALA 133 H 0.06 0.31 0.12 -0.55 8.40 8.34 1cbvH1 ALA 133 HA -0.07 0.17 0.62 -0.75 4.34 4.30 1cbvH1 ALA 133 HB3 0.19 0.03 -0.09 -0.04 1.41 1.50 1cbvH1 PRO 134 HA -0.01 -0.01 0.25 -0.51 4.44 4.16 1cbvH1 PRO 134 HB2 0.07 0.14 0.06 -0.04 2.28 2.52 1cbvH1 PRO 134 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 1cbvH1 PRO 134 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 1cbvH1 PRO 134 HG3 -0.19 0.05 0.09 -0.04 2.03 1.93 1cbvH1 PRO 134 HD2 -0.11 0.11 0.08 -0.04 3.68 3.71 1cbvH1 PRO 134 HD3 -0.34 0.20 0.23 -0.04 3.65 3.70 1cbvH1 GLY 135 H 0.11 0.13 -0.16 -0.55 8.43 7.97 1cbvH1 GLY 135 HA2 0.06 0.00 0.40 -0.51 4.01 3.96 1cbvH1 GLY 135 HA3 0.04 0.08 0.91 -0.51 4.01 4.54 1cbvH1 CYS 136 H 0.04 0.11 -0.04 -0.55 8.50 8.06 1cbvH1 CYS 136 HA 0.05 0.20 0.69 -0.75 4.58 4.77 1cbvH1 CYS 136 HB2 0.03 -0.01 0.16 -0.04 2.97 3.11 1cbvH1 CYS 136 HB3 0.03 0.02 0.16 -0.04 2.97 3.14 1cbvH1 GLY 137 H 0.04 0.12 0.04 -0.55 8.43 8.08 1cbvH1 GLY 137 HA2 0.04 0.01 0.31 -0.51 4.01 3.85 1cbvH1 GLY 137 HA3 0.04 0.09 0.18 -0.51 4.01 3.81 1cbvH1 ASP 138 H 0.10 0.94 0.17 -0.55 8.40 9.07 1cbvH1 ASP 138 HA 0.25 0.03 0.24 -0.75 4.63 4.39 1cbvH1 ASP 138 HB2 0.09 -0.08 -0.40 -0.04 2.71 2.28 1cbvH1 ASP 138 HB3 0.08 0.30 0.08 -0.04 2.70 3.11 1cbvH1 THR 139 H 0.11 0.16 0.17 -0.55 8.28 8.17 1cbvH1 THR 139 HA 0.07 0.02 0.60 -0.75 4.39 4.32 1cbvH1 THR 139 HB 0.08 0.02 0.07 -0.04 4.32 4.45 1cbvH1 THR 139 HG23 0.23 0.05 0.01 -0.04 1.22 1.47 1cbvH1 THR 140 H 0.02 0.18 0.22 -0.55 8.28 8.15 1cbvH1 THR 140 HA 0.02 0.14 0.57 -0.75 4.39 4.37 1cbvH1 THR 140 HB 0.00 -0.01 0.05 -0.04 4.32 4.32 1cbvH1 THR 140 HG23 0.01 -0.01 0.07 -0.04 1.22 1.24 1cbvH1 GLY 141 H 0.02 0.26 -0.03 -0.55 8.43 8.13 1cbvH1 GLY 141 HA2 0.01 0.08 0.35 -0.51 4.01 3.95 1cbvH1 GLY 141 HA3 0.00 0.03 0.40 -0.51 4.01 3.94 1cbvH1 SER 142 H 0.00 0.15 0.15 -0.55 8.46 8.22 1cbvH1 SER 142 HA 0.01 0.01 0.45 -0.75 4.49 4.20 1cbvH1 SER 142 HB2 -0.00 0.02 0.12 -0.04 3.95 4.04 1cbvH1 SER 142 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 1cbvH1 SER 143 H -0.01 0.12 -0.11 -0.55 8.46 7.92 1cbvH1 SER 143 HA -0.02 0.30 0.96 -0.75 4.49 4.97 1cbvH1 SER 143 HB2 -0.03 -0.08 -0.05 -0.04 3.95 3.76 1cbvH1 SER 143 HB3 -0.05 -0.03 -0.10 -0.04 3.93 3.71 1cbvH1 VAL 144 H -0.09 0.44 0.24 -0.55 8.24 8.28 1cbvH1 VAL 144 HA -0.09 0.00 0.46 -0.75 4.13 3.74 1cbvH1 VAL 144 HB -0.06 -0.02 -0.29 -0.04 2.12 1.70 1cbvH1 VAL 144 HG13 -0.29 0.04 -0.15 -0.04 0.97 0.54 1cbvH1 VAL 144 HG23 -0.07 0.03 0.15 -0.04 0.95 1.01 1cbvH1 THR 145 H -0.12 0.10 0.14 -0.55 8.28 7.86 1cbvH1 THR 145 HA -0.18 0.17 0.71 -0.75 4.39 4.34 1cbvH1 THR 145 HB -0.09 -0.00 -0.01 -0.04 4.32 4.18 1cbvH1 THR 145 HG23 -0.05 0.04 -0.00 -0.04 1.22 1.16 1cbvH1 LEU 146 H -0.28 0.97 0.59 -0.55 8.37 9.11 1cbvH1 LEU 146 HA -0.19 0.18 0.71 -0.75 4.35 4.29 1cbvH1 LEU 146 HB2 -0.41 -0.08 0.05 -0.04 1.64 1.16 1cbvH1 LEU 146 HB3 -0.11 0.01 0.17 -0.04 1.64 1.67 1cbvH1 LEU 146 HG -0.54 0.04 -0.27 -0.04 1.64 0.84 1cbvH1 LEU 146 HD13 -0.35 -0.02 -0.05 -0.04 0.93 0.47 1cbvH1 LEU 146 HD23 -1.11 0.04 0.02 -0.04 0.89 -0.20 1cbvH1 GLY 147 H 0.18 0.52 0.36 -0.55 8.43 8.94 1cbvH1 GLY 147 HA2 0.39 0.12 0.64 -0.51 4.01 4.65 1cbvH1 GLY 147 HA3 0.20 0.04 0.47 -0.51 4.01 4.21 1cbvH1 CYS 148 H 0.42 0.59 0.35 -0.55 8.50 9.31 1cbvH1 CYS 148 HA 0.14 0.15 0.81 -0.75 4.58 4.92 1cbvH1 CYS 148 HB2 -0.07 -0.06 -0.01 -0.04 2.97 2.79 1cbvH1 CYS 148 HB3 -0.06 0.05 -0.18 -0.04 2.97 2.75 1cbvH1 LEU 149 H 0.12 0.99 0.39 -0.55 8.37 9.32 1cbvH1 LEU 149 HA 0.12 0.20 0.91 -0.75 4.35 4.82 1cbvH1 LEU 149 HB2 0.14 -0.03 0.07 -0.04 1.64 1.78 1cbvH1 LEU 149 HB3 0.23 -0.01 0.21 -0.04 1.64 2.03 1cbvH1 LEU 149 HG 0.18 -0.01 -0.11 -0.04 1.64 1.67 1cbvH1 LEU 149 HD13 0.09 0.06 0.03 -0.04 0.93 1.07 1cbvH1 LEU 149 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.95 1cbvH1 VAL 150 H 0.08 0.68 0.12 -0.55 8.24 8.56 1cbvH1 VAL 150 HA -0.07 0.16 0.61 -0.75 4.13 4.07 1cbvH1 VAL 150 HB 0.04 -0.03 -0.01 -0.04 2.12 2.08 1cbvH1 VAL 150 HG13 -0.13 -0.01 -0.23 -0.04 0.97 0.57 1cbvH1 VAL 150 HG23 -0.07 -0.01 -0.29 -0.04 0.95 0.53 1cbvH1 LYS 151 H -0.06 1.14 0.24 -0.55 8.42 9.18 1cbvH1 LYS 151 HA 0.12 0.07 0.98 -0.75 4.32 4.74 1cbvH1 LYS 151 HB2 0.18 -0.06 0.02 -0.04 1.87 1.97 1cbvH1 LYS 151 HB3 0.12 0.02 0.11 -0.04 1.79 2.00 1cbvH1 LYS 151 HG2 0.10 0.06 -0.01 -0.04 1.46 1.56 1cbvH1 LYS 151 HG3 0.11 -0.03 0.05 -0.04 1.46 1.55 1cbvH1 LYS 151 HD2 0.23 -0.02 -0.03 -0.04 1.69 1.82 1cbvH1 LYS 151 HD3 0.17 0.00 -0.05 -0.04 1.68 1.76 1cbvH1 LYS 151 HE2 0.06 0.03 -0.04 -0.04 2.99 3.00 1cbvH1 LYS 151 HE3 0.07 -0.02 -0.03 -0.04 2.99 2.97 1cbvH1 GLY 152 H 0.12 0.42 0.27 -0.55 8.43 8.69 1cbvH1 GLY 152 HA2 0.06 0.02 0.23 -0.51 4.01 3.81 1cbvH1 GLY 152 HA3 0.06 0.00 0.20 -0.51 4.01 3.76 1cbvH1 TYR 153 H 0.14 0.18 0.05 -0.55 8.29 8.10 1cbvH1 TYR 153 HA 0.01 0.41 0.59 -0.75 4.56 4.81 1cbvH1 TYR 153 HB2 -0.31 0.13 -0.24 -0.04 3.06 2.60 1cbvH1 TYR 153 HB3 -0.25 -0.06 -0.47 -0.04 2.98 2.16 1cbvH1 TYR 153 HD2 0.13 0.05 -0.39 -0.04 7.15 6.90 1cbvH1 TYR 153 HE2 -0.02 0.07 -0.60 -0.04 6.85 6.25 1cbvH1 PHE 154 H 0.37 0.64 0.18 -0.55 8.34 8.98 1cbvH1 PHE 154 HA 0.17 -0.05 0.48 -0.75 4.62 4.47 1cbvH1 PHE 154 HB2 0.07 -0.01 -0.00 -0.04 3.15 3.17 1cbvH1 PHE 154 HB3 0.10 0.16 0.20 -0.04 3.06 3.48 1cbvH1 PHE 154 HD2 0.08 0.03 -0.26 -0.04 7.28 7.10 1cbvH1 PHE 154 HE2 0.06 -0.05 -0.11 -0.04 7.38 7.25 1cbvH1 PHE 154 HZ 0.06 -0.03 -0.17 -0.04 7.32 7.14 1cbvH1 PRO 155 HA -0.80 0.09 0.31 -0.51 4.44 3.52 1cbvH1 PRO 155 HB2 -0.42 -0.06 0.03 -0.04 2.28 1.79 1cbvH1 PRO 155 HB3 -0.93 0.08 0.01 -0.04 2.02 1.14 1cbvH1 PRO 155 HG2 -0.12 -0.02 -0.03 -0.04 2.03 1.82 1cbvH1 PRO 155 HG3 -0.02 0.02 0.01 -0.04 2.03 1.99 1cbvH1 PRO 155 HD2 0.03 0.14 0.45 -0.04 3.68 4.26 1cbvH1 PRO 155 HD3 0.31 0.11 -0.17 -0.04 3.65 3.86 1cbvH1 GLU 156 H -0.53 0.10 0.05 -0.55 8.60 7.67 1cbvH1 GLU 156 HA -0.81 0.01 0.30 -0.75 4.29 3.04 1cbvH1 GLU 156 HB2 -0.16 0.06 -0.07 -0.04 2.09 1.87 1cbvH1 GLU 156 HB3 -0.30 0.01 0.07 -0.04 1.99 1.74 1cbvH1 GLU 156 HG2 -0.15 0.01 -0.02 -0.04 2.34 2.14 1cbvH1 GLU 156 HG3 -0.21 -0.09 -0.03 -0.04 2.34 1.96 1cbvH1 SER 157 H -0.04 0.10 0.03 -0.55 8.46 8.00 1cbvH1 SER 157 HA 0.07 0.21 1.13 -0.75 4.49 5.14 1cbvH1 SER 157 HB2 -0.05 -0.06 -0.01 -0.04 3.95 3.79 1cbvH1 SER 157 HB3 -0.03 0.13 -0.05 -0.04 3.93 3.94 1cbvH1 VAL 158 H -0.07 0.20 0.24 -0.55 8.24 8.06 1cbvH1 VAL 158 HA -0.10 0.33 0.72 -0.75 4.13 4.33 1cbvH1 VAL 158 HB -0.33 -0.06 -0.00 -0.04 2.12 1.69 1cbvH1 VAL 158 HG13 -0.21 -0.01 -0.20 -0.04 0.97 0.52 1cbvH1 VAL 158 HG23 -0.84 0.01 -0.29 -0.04 0.95 -0.20 1cbvH1 THR 159 H -0.08 0.38 0.19 -0.55 8.28 8.22 1cbvH1 THR 159 HA -0.04 0.15 0.75 -0.75 4.39 4.50 1cbvH1 THR 159 HB -0.05 -0.04 0.11 -0.04 4.32 4.30 1cbvH1 THR 159 HG23 -0.03 -0.00 -0.25 -0.04 1.22 0.90 1cbvH1 VAL 160 H -0.03 0.18 0.01 -0.55 8.24 7.85 1cbvH1 VAL 160 HA -0.15 0.24 0.64 -0.75 4.13 4.11 1cbvH1 VAL 160 HB -0.10 -0.01 -0.24 -0.04 2.12 1.74 1cbvH1 VAL 160 HG13 0.05 0.01 -0.02 -0.04 0.97 0.97 1cbvH1 VAL 160 HG23 -0.29 -0.01 -0.22 -0.04 0.95 0.39 1cbvH1 THR 161 H -0.15 0.54 0.31 -0.55 8.28 8.43 1cbvH1 THR 161 HA 0.03 0.09 0.63 -0.75 4.39 4.38 1cbvH1 THR 161 HB -0.08 -0.11 0.08 -0.04 4.32 4.18 1cbvH1 THR 161 HG23 -0.00 0.01 -0.05 -0.04 1.22 1.13 1cbvH1 TRP 162 H 0.22 0.20 0.14 -0.55 7.97 7.98 1cbvH1 TRP 162 HA 0.00 0.29 1.05 -0.75 4.62 5.21 1cbvH1 TRP 162 HB2 -0.01 -0.03 0.03 -0.04 3.23 3.17 1cbvH1 TRP 162 HB3 0.00 0.02 -0.07 -0.04 3.23 3.14 1cbvH1 TRP 162 HD1 -0.02 0.03 -0.25 -0.04 7.22 6.94 1cbvH1 TRP 162 HE1 0.01 -0.02 -0.26 -0.04 10.20 9.88 1cbvH1 TRP 162 HE3 0.02 0.10 -0.14 -0.04 7.59 7.53 1cbvH1 TRP 162 HZ2 0.03 0.05 -0.27 -0.04 7.44 7.20 1cbvH1 TRP 162 HZ3 0.03 -0.01 -0.23 -0.04 7.13 6.88 1cbvH1 TRP 162 HH2 0.02 0.05 -0.37 -0.04 7.19 6.85 1cbvH1 ASN 163 H 0.23 0.95 0.24 -0.55 8.53 9.40 1cbvH1 ASN 163 HA 0.11 0.08 0.74 -0.75 4.76 4.94 1cbvH1 ASN 163 HB2 0.06 0.02 -0.01 -0.04 2.88 2.91 1cbvH1 ASN 163 HB3 0.08 -0.03 0.05 -0.04 2.79 2.85 1cbvH1 ASN 163 HD21 0.07 0.07 -0.04 -0.04 7.03 7.08 1cbvH1 ASN 163 HD22 0.06 -0.05 -0.03 -0.04 7.74 7.68 1cbvH1 SER 164 H 0.11 0.20 -0.22 -0.55 8.46 8.00 1cbvH1 SER 164 HA 0.12 0.18 0.53 -0.75 4.49 4.56 1cbvH1 SER 164 HB2 0.05 0.03 0.03 -0.04 3.95 4.01 1cbvH1 SER 164 HB3 0.12 0.05 -0.15 -0.04 3.93 3.91 1cbvH1 GLY 165 H 0.08 0.26 -0.07 -0.55 8.43 8.14 1cbvH1 GLY 165 HA2 0.04 0.02 0.36 -0.51 4.01 3.92 1cbvH1 GLY 165 HA3 0.04 0.08 0.37 -0.51 4.01 3.99 1cbvH1 SER 166 H 0.03 0.08 0.18 -0.55 8.46 8.19 1cbvH1 SER 166 HA 0.01 -0.01 0.40 -0.75 4.49 4.15 1cbvH1 SER 166 HB2 0.02 0.09 -0.08 -0.04 3.95 3.94 1cbvH1 SER 166 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 1cbvH1 LEU 167 H 0.03 0.41 -0.79 -0.55 8.37 7.47 1cbvH1 LEU 167 HA 0.01 -0.10 0.41 -0.75 4.35 3.92 1cbvH1 LEU 167 HB2 0.03 -0.01 -0.11 -0.04 1.64 1.51 1cbvH1 LEU 167 HB3 0.01 -0.04 -0.05 -0.04 1.64 1.51 1cbvH1 LEU 167 HG 0.04 -0.04 0.02 -0.04 1.64 1.61 1cbvH1 LEU 167 HD13 0.04 0.10 0.04 -0.04 0.93 1.07 1cbvH1 LEU 167 HD23 0.09 -0.02 -0.11 -0.04 0.89 0.81 1cbvH1 SER 168 H -0.01 0.08 0.20 -0.55 8.46 8.18 1cbvH1 SER 168 HA -0.03 0.09 0.27 -0.75 4.49 4.07 1cbvH1 SER 168 HB2 -0.01 -0.08 0.17 -0.04 3.95 3.99 1cbvH1 SER 168 HB3 -0.03 -0.00 0.22 -0.04 3.93 4.08 1cbvH1 SER 169 H -0.06 0.81 0.83 -0.55 8.46 9.50 1cbvH1 SER 169 HA -0.13 0.42 0.32 -0.75 4.49 4.35 1cbvH1 SER 169 HB2 -0.11 -0.08 0.03 -0.04 3.95 3.75 1cbvH1 SER 169 HB3 -0.21 -0.17 0.09 -0.04 3.93 3.60 1cbvH1 SER 170 H -0.17 -0.07 0.13 -0.55 8.46 7.80 1cbvH1 SER 170 HA -0.17 0.15 0.23 -0.75 4.49 3.95 1cbvH1 SER 170 HB2 -0.10 0.11 0.16 -0.04 3.95 4.08 1cbvH1 SER 170 HB3 -0.11 -0.07 0.14 -0.04 3.93 3.85 1cbvH1 VAL 171 H -0.20 0.16 0.00 -0.55 8.24 7.64 1cbvH1 VAL 171 HA -0.28 0.49 0.83 -0.75 4.13 4.42 1cbvH1 VAL 171 HB -0.10 -0.04 0.14 -0.04 2.12 2.08 1cbvH1 VAL 171 HG13 0.07 0.01 -0.20 -0.04 0.97 0.81 1cbvH1 VAL 171 HG23 -0.25 -0.02 0.00 -0.04 0.95 0.64 1cbvH1 HIS 172 H -0.11 0.31 0.28 -0.55 8.41 8.34 1cbvH1 HIS 172 HA -0.24 0.14 0.79 -0.75 4.63 4.57 1cbvH1 HIS 172 HB2 -0.44 -0.07 0.15 -0.04 3.26 2.86 1cbvH1 HIS 172 HB3 -0.80 0.05 -0.02 -0.04 3.20 2.39 1cbvH1 HIS 172 HD2 -0.14 0.02 0.00 -0.04 6.97 6.82 1cbvH1 HIS 172 HE1 -0.05 -0.02 -0.07 -0.04 7.75 7.56 1cbvH1 THR 173 H -0.15 0.21 0.08 -0.55 8.28 7.88 1cbvH1 THR 173 HA -0.02 0.13 0.92 -0.75 4.39 4.67 1cbvH1 THR 173 HB -0.03 -0.02 0.16 -0.04 4.32 4.39 1cbvH1 THR 173 HG23 0.03 0.00 -0.09 -0.04 1.22 1.12 1cbvH1 PHE 174 H 0.11 0.44 0.24 -0.55 8.34 8.57 1cbvH1 PHE 174 HA 0.06 0.14 0.87 -0.75 4.62 4.93 1cbvH1 PHE 174 HB2 0.07 -0.01 0.15 -0.04 3.15 3.32 1cbvH1 PHE 174 HB3 0.05 0.09 0.06 -0.04 3.06 3.23 1cbvH1 PHE 174 HD2 0.06 0.10 -0.19 -0.04 7.28 7.20 1cbvH1 PHE 174 HE2 -0.01 -0.03 -0.12 -0.04 7.38 7.19 1cbvH1 PHE 174 HZ -0.08 -0.02 -0.07 -0.04 7.32 7.11 1cbvH1 PRO 175 HA 0.10 0.00 0.50 -0.51 4.44 4.53 1cbvH1 PRO 175 HB2 0.11 -0.00 0.05 -0.04 2.28 2.39 1cbvH1 PRO 175 HB3 0.08 0.08 0.12 -0.04 2.02 2.26 1cbvH1 PRO 175 HG2 0.10 0.01 0.10 -0.04 2.03 2.21 1cbvH1 PRO 175 HG3 0.08 0.04 0.09 -0.04 2.03 2.19 1cbvH1 PRO 175 HD2 0.22 0.06 0.28 -0.04 3.68 4.19 1cbvH1 PRO 175 HD3 0.10 0.24 0.11 -0.04 3.65 4.05 1cbvH1 ALA 176 H 0.11 0.08 0.23 -0.55 8.40 8.27 1cbvH1 ALA 176 HA 0.16 0.29 0.98 -0.75 4.34 5.01 1cbvH1 ALA 176 HB3 0.17 -0.02 0.08 -0.04 1.41 1.60 1cbvH1 LEU 177 H 0.14 0.44 0.36 -0.55 8.37 8.76 1cbvH1 LEU 177 HA 0.11 0.10 0.76 -0.75 4.35 4.57 1cbvH1 LEU 177 HB2 0.05 -0.02 0.08 -0.04 1.64 1.71 1cbvH1 LEU 177 HB3 0.03 0.07 0.11 -0.04 1.64 1.81 1cbvH1 LEU 177 HG 0.06 0.05 -0.31 -0.04 1.64 1.40 1cbvH1 LEU 177 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 1cbvH1 LEU 177 HD23 0.05 0.02 0.02 -0.04 0.89 0.95 1cbvH1 LEU 178 H 0.01 0.12 0.13 -0.55 8.37 8.07 1cbvH1 LEU 178 HA -0.49 0.09 0.43 -0.75 4.35 3.63 1cbvH1 LEU 178 HB2 -0.11 0.01 0.14 -0.04 1.64 1.64 1cbvH1 LEU 178 HB3 -0.12 -0.03 -0.00 -0.04 1.64 1.45 1cbvH1 LEU 178 HG -0.18 0.02 -0.01 -0.04 1.64 1.43 1cbvH1 LEU 178 HD13 -0.12 -0.04 -0.08 -0.04 0.93 0.66 1cbvH1 LEU 178 HD23 -0.89 0.01 -0.14 -0.04 0.89 -0.16 1cbvH1 GLN 179 H -0.19 0.58 -0.13 -0.55 8.47 8.18 1cbvH1 GLN 179 HA -0.04 -0.01 0.63 -0.75 4.36 4.18 1cbvH1 GLN 179 HB2 -0.01 0.05 -0.15 -0.04 2.15 2.00 1cbvH1 GLN 179 HB3 -0.02 0.10 -0.06 -0.04 2.02 1.99 1cbvH1 GLN 179 HG2 0.02 -0.03 -0.06 -0.04 2.40 2.29 1cbvH1 GLN 179 HG3 -0.00 0.01 -0.15 -0.04 2.39 2.20 1cbvH1 GLN 179 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1cbvH1 GLN 179 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.62 1cbvH1 SER 180 H -0.04 0.16 0.05 -0.55 8.46 8.08 1cbvH1 SER 180 HA -0.04 0.01 0.31 -0.75 4.49 4.01 1cbvH1 SER 180 HB2 -0.02 0.01 0.17 -0.04 3.95 4.07 1cbvH1 SER 180 HB3 -0.02 -0.01 0.06 -0.04 3.93 3.92 1cbvH1 GLY 181 H -0.09 0.01 -0.40 -0.55 8.43 7.40 1cbvH1 GLY 181 HA2 -0.06 -0.06 0.30 -0.51 4.01 3.68 1cbvH1 GLY 181 HA3 -0.05 0.19 0.73 -0.51 4.01 4.37 1cbvH1 LEU 182 H -0.05 0.38 -0.19 -0.55 8.37 7.97 1cbvH1 LEU 182 HA -0.03 0.15 0.79 -0.75 4.35 4.50 1cbvH1 LEU 182 HB2 0.01 -0.02 -0.10 -0.04 1.64 1.48 1cbvH1 LEU 182 HB3 0.05 0.16 -0.34 -0.04 1.64 1.47 1cbvH1 LEU 182 HG -0.00 -0.12 -0.15 -0.04 1.64 1.33 1cbvH1 LEU 182 HD13 0.03 0.07 -0.06 -0.04 0.93 0.93 1cbvH1 LEU 182 HD23 0.06 0.00 -0.23 -0.04 0.89 0.68 1cbvH1 TYR 183 H -0.06 0.63 0.26 -0.55 8.29 8.56 1cbvH1 TYR 183 HA -0.11 0.16 0.73 -0.75 4.56 4.58 1cbvH1 TYR 183 HB2 -1.16 0.03 -0.01 -0.04 3.06 1.88 1cbvH1 TYR 183 HB3 -0.31 0.05 0.01 -0.04 2.98 2.70 1cbvH1 TYR 183 HD2 -0.23 0.15 -0.20 -0.04 7.15 6.83 1cbvH1 TYR 183 HE2 -0.22 -0.03 -0.04 -0.04 6.85 6.52 1cbvH1 THR 184 H 0.11 0.57 0.40 -0.55 8.28 8.81 1cbvH1 THR 184 HA 0.19 0.20 0.78 -0.75 4.39 4.81 1cbvH1 THR 184 HB 0.07 -0.03 0.06 -0.04 4.32 4.38 1cbvH1 THR 184 HG23 0.10 0.01 0.07 -0.04 1.22 1.35 1cbvH1 MET 185 H 0.17 0.60 0.34 -0.55 8.47 9.04 1cbvH1 MET 185 HA 0.15 0.16 0.53 -0.75 4.52 4.60 1cbvH1 MET 185 HB2 0.17 0.18 0.08 -0.04 2.15 2.54 1cbvH1 MET 185 HB3 0.25 0.00 -0.22 -0.04 2.03 2.03 1cbvH1 MET 185 HG2 0.11 -0.01 -0.15 -0.04 2.63 2.54 1cbvH1 MET 185 HG3 0.10 -0.10 -0.23 -0.04 2.56 2.28 1cbvH1 MET 185 HE3 0.11 0.11 -0.00 -0.04 2.10 2.28 1cbvH1 SER 186 H 0.23 0.40 0.21 -0.55 8.46 8.75 1cbvH1 SER 186 HA 0.18 0.23 0.76 -0.75 4.49 4.90 1cbvH1 SER 186 HB2 0.19 0.02 0.10 -0.04 3.95 4.21 1cbvH1 SER 186 HB3 0.11 0.04 0.14 -0.04 3.93 4.18 1cbvH1 SER 187 H 0.31 0.52 0.38 -0.55 8.46 9.13 1cbvH1 SER 187 HA 0.27 0.27 0.88 -0.75 4.49 5.15 1cbvH1 SER 187 HB2 0.25 0.00 0.01 -0.04 3.95 4.16 1cbvH1 SER 187 HB3 0.41 -0.09 0.05 -0.04 3.93 4.26 1cbvH1 SER 188 H 0.11 0.45 0.37 -0.55 8.46 8.84 1cbvH1 SER 188 HA 0.04 0.25 1.10 -0.75 4.49 5.12 1cbvH1 SER 188 HB2 -0.02 0.07 0.19 -0.04 3.95 4.15 1cbvH1 SER 188 HB3 0.15 0.01 0.12 -0.04 3.93 4.17 1cbvH1 VAL 189 H -0.45 0.69 0.31 -0.55 8.24 8.25 1cbvH1 VAL 189 HA -0.47 0.07 0.46 -0.75 4.13 3.43 1cbvH1 VAL 189 HB -2.13 -0.02 -0.32 -0.04 2.12 -0.39 1cbvH1 VAL 189 HG13 -0.87 -0.00 -0.20 -0.04 0.97 -0.15 1cbvH1 VAL 189 HG23 -0.59 0.01 -0.06 -0.04 0.95 0.27 1cbvH1 THR 190 H -0.24 -0.02 0.11 -0.55 8.28 7.58 1cbvH1 THR 190 HA -0.19 0.26 0.67 -0.75 4.39 4.37 1cbvH1 THR 190 HB -0.10 0.00 0.03 -0.04 4.32 4.21 1cbvH1 THR 190 HG23 -0.08 -0.02 -0.23 -0.04 1.22 0.85 1cbvH1 VAL 191 H -0.18 0.69 0.18 -0.55 8.24 8.38 1cbvH1 VAL 191 HA -0.07 0.18 0.62 -0.75 4.13 4.11 1cbvH1 VAL 191 HB -0.14 -0.04 -0.19 -0.04 2.12 1.70 1cbvH1 VAL 191 HG13 -0.25 0.06 -0.14 -0.04 0.97 0.59 1cbvH1 VAL 191 HG23 0.08 0.04 -0.08 -0.04 0.95 0.95 1cbvH1 PRO 192 HA 0.01 0.29 0.75 -0.51 4.44 4.97 1cbvH1 PRO 192 HB2 0.04 -0.01 0.02 -0.04 2.28 2.28 1cbvH1 PRO 192 HB3 0.02 0.07 0.08 -0.04 2.02 2.14 1cbvH1 PRO 192 HG2 0.01 -0.00 0.06 -0.04 2.03 2.06 1cbvH1 PRO 192 HG3 -0.00 0.10 0.02 -0.04 2.03 2.11 1cbvH1 PRO 192 HD2 0.01 0.09 0.10 -0.04 3.68 3.84 1cbvH1 PRO 192 HD3 -0.03 0.22 -0.11 -0.04 3.65 3.69 1cbvH1 SER 193 H 0.03 0.78 0.26 -0.55 8.46 8.98 1cbvH1 SER 193 HA 0.13 0.04 0.38 -0.75 4.49 4.28 1cbvH1 SER 193 HB2 0.04 0.10 0.09 -0.04 3.95 4.14 1cbvH1 SER 193 HB3 0.07 -0.04 -0.04 -0.04 3.93 3.87 1cbvH1 SER 194 H 0.05 0.10 -0.36 -0.55 8.46 7.70 1cbvH1 SER 194 HA 0.05 0.18 0.62 -0.75 4.49 4.59 1cbvH1 SER 194 HB2 0.03 -0.03 0.06 -0.04 3.95 3.97 1cbvH1 SER 194 HB3 0.03 0.02 0.19 -0.04 3.93 4.13 1cbvH1 THR 195 H 0.11 -0.00 -0.71 -0.55 8.28 7.13 1cbvH1 THR 195 HA 0.05 0.09 0.31 -0.75 4.39 4.09 1cbvH1 THR 195 HB 0.08 -0.08 0.12 -0.04 4.32 4.39 1cbvH1 THR 195 HG23 0.04 0.00 -0.03 -0.04 1.22 1.19 1cbvH1 TRP 196 H 0.23 0.08 0.03 -0.55 7.97 7.76 1cbvH1 TRP 196 HA 0.01 0.16 0.89 -0.75 4.62 4.93 1cbvH1 TRP 196 HB2 0.00 0.02 -0.01 -0.04 3.23 3.20 1cbvH1 TRP 196 HB3 0.01 0.01 0.04 -0.04 3.23 3.25 1cbvH1 TRP 196 HD1 0.02 0.03 0.04 -0.04 7.22 7.28 1cbvH1 TRP 196 HE1 0.06 0.05 0.09 -0.04 10.20 10.35 1cbvH1 TRP 196 HE3 0.01 -0.05 -0.15 -0.04 7.59 7.36 1cbvH1 TRP 196 HZ2 0.05 -0.03 -0.23 -0.04 7.44 7.19 1cbvH1 TRP 196 HZ3 0.02 -0.03 -0.05 -0.04 7.13 7.03 1cbvH1 TRP 196 HH2 0.03 0.04 -0.05 -0.04 7.19 7.17 1cbvH1 PRO 197 HA -1.28 0.12 0.39 -0.51 4.44 3.16 1cbvH1 PRO 197 HB2 -0.90 0.06 0.15 -0.04 2.28 1.56 1cbvH1 PRO 197 HB3 -2.56 0.03 0.08 -0.04 2.02 -0.48 1cbvH1 PRO 197 HG2 -0.38 0.03 -0.07 -0.04 2.03 1.56 1cbvH1 PRO 197 HG3 -0.53 0.03 0.02 -0.04 2.03 1.51 1cbvH1 PRO 197 HD2 -0.20 0.10 0.39 -0.04 3.68 3.93 1cbvH1 PRO 197 HD3 -0.29 0.07 -0.26 -0.04 3.65 3.12 1cbvH1 SER 198 H -0.13 0.10 -0.36 -0.55 8.46 7.52 1cbvH1 SER 198 HA -0.10 0.04 0.40 -0.75 4.49 4.08 1cbvH1 SER 198 HB2 -0.01 0.05 -0.00 -0.04 3.95 3.94 1cbvH1 SER 198 HB3 -0.03 -0.03 -0.02 -0.04 3.93 3.81 1cbvH1 GLN 199 H 0.01 0.60 0.09 -0.55 8.47 8.62 1cbvH1 GLN 199 HA 0.03 -0.02 0.52 -0.75 4.36 4.15 1cbvH1 GLN 199 HB2 0.12 0.16 0.12 -0.04 2.15 2.50 1cbvH1 GLN 199 HB3 0.09 -0.05 -0.05 -0.04 2.02 1.96 1cbvH1 GLN 199 HG2 0.06 -0.01 0.03 -0.04 2.40 2.43 1cbvH1 GLN 199 HG3 0.04 -0.03 0.02 -0.04 2.39 2.38 1cbvH1 GLN 199 HE21 0.02 0.02 0.04 -0.04 6.97 7.02 1cbvH1 GLN 199 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 1cbvH1 THR 200 H 0.05 0.09 0.14 -0.55 8.28 8.01 1cbvH1 THR 200 HA 0.09 0.14 0.53 -0.75 4.39 4.40 1cbvH1 THR 200 HB 0.06 -0.07 0.12 -0.04 4.32 4.38 1cbvH1 THR 200 HG23 0.04 0.02 0.01 -0.04 1.22 1.25 1cbvH1 VAL 201 H 0.28 0.26 0.31 -0.55 8.24 8.54 1cbvH1 VAL 201 HA 0.23 0.41 0.90 -0.75 4.13 4.92 1cbvH1 VAL 201 HB 0.38 -0.00 0.18 -0.04 2.12 2.64 1cbvH1 VAL 201 HG13 0.41 -0.01 -0.03 -0.04 0.97 1.30 1cbvH1 VAL 201 HG23 0.22 0.02 -0.04 -0.04 0.95 1.11 1cbvH1 THR 202 H 0.31 0.54 0.39 -0.55 8.28 8.96 1cbvH1 THR 202 HA 0.06 0.28 0.65 -0.75 4.39 4.63 1cbvH1 THR 202 HB 0.04 -0.09 -0.05 -0.04 4.32 4.18 1cbvH1 THR 202 HG23 -0.04 0.00 -0.23 -0.04 1.22 0.91 1cbvH1 CYS 203 H -0.26 0.40 0.22 -0.55 8.50 8.31 1cbvH1 CYS 203 HA -0.88 0.33 0.89 -0.75 4.58 4.16 1cbvH1 CYS 203 HB2 -1.87 0.04 -0.01 -0.04 2.97 1.08 1cbvH1 CYS 203 HB3 -2.00 -0.02 -0.13 -0.04 2.97 0.78 1cbvH1 SER 204 H -0.38 0.79 0.26 -0.55 8.46 8.58 1cbvH1 SER 204 HA -0.16 0.28 0.98 -0.75 4.49 4.84 1cbvH1 SER 204 HB2 -0.10 -0.08 0.11 -0.04 3.95 3.84 1cbvH1 SER 204 HB3 -0.08 0.04 -0.05 -0.04 3.93 3.80 1cbvH1 VAL 205 H -0.15 0.51 0.16 -0.55 8.24 8.20 1cbvH1 VAL 205 HA -0.13 0.21 0.70 -0.75 4.13 4.16 1cbvH1 VAL 205 HB -0.14 0.00 0.17 -0.04 2.12 2.12 1cbvH1 VAL 205 HG13 -0.17 0.00 -0.23 -0.04 0.97 0.53 1cbvH1 VAL 205 HG23 -0.19 -0.01 -0.18 -0.04 0.95 0.53 1cbvH1 ALA 206 H -0.08 0.37 0.27 -0.55 8.40 8.42 1cbvH1 ALA 206 HA -0.03 0.40 0.91 -0.75 4.34 4.86 1cbvH1 ALA 206 HB3 -0.04 -0.02 0.05 -0.04 1.41 1.36 1cbvH1 HIS 207 H 0.04 0.55 0.17 -0.55 8.41 8.63 1cbvH1 HIS 207 HA -0.10 0.21 0.62 -0.75 4.63 4.62 1cbvH1 HIS 207 HB2 -0.13 -0.01 -0.22 -0.04 3.26 2.86 1cbvH1 HIS 207 HB3 -0.05 -0.06 0.01 -0.04 3.20 3.06 1cbvH1 HIS 207 HD2 -0.18 0.01 -0.22 -0.04 6.97 6.54 1cbvH1 HIS 207 HE1 0.14 0.16 -0.03 -0.04 7.75 7.97 1cbvH1 PRO 208 HA -0.07 0.02 0.49 -0.51 4.44 4.38 1cbvH1 PRO 208 HB2 -0.14 -0.05 0.17 -0.04 2.28 2.22 1cbvH1 PRO 208 HB3 -0.08 -0.00 0.07 -0.04 2.02 1.97 1cbvH1 PRO 208 HG2 -0.07 0.04 -0.04 -0.04 2.03 1.92 1cbvH1 PRO 208 HG3 -0.06 -0.00 -0.05 -0.04 2.03 1.88 1cbvH1 PRO 208 HD2 -0.11 0.47 0.14 -0.04 3.68 4.14 1cbvH1 PRO 208 HD3 -0.05 0.05 -0.36 -0.04 3.65 3.24 1cbvH1 ALA 209 H -0.25 0.14 0.00 -0.55 8.40 7.74 1cbvH1 ALA 209 HA -0.06 -0.06 0.45 -0.75 4.34 3.92 1cbvH1 ALA 209 HB3 -0.11 0.02 0.13 -0.04 1.41 1.42 1cbvH1 SER 210 H -0.01 0.04 0.30 -0.55 8.46 8.25 1cbvH1 SER 210 HA 0.04 -0.06 0.29 -0.75 4.49 4.00 1cbvH1 SER 210 HB2 0.09 -0.06 0.11 -0.04 3.95 4.05 1cbvH1 SER 210 HB3 0.12 -0.05 -0.30 -0.04 3.93 3.66 1cbvH1 SER 211 H -0.00 0.50 0.19 -0.55 8.46 8.60 1cbvH1 SER 211 HA 0.00 0.11 0.43 -0.75 4.49 4.28 1cbvH1 SER 211 HB2 0.00 -0.04 0.17 -0.04 3.95 4.04 1cbvH1 SER 211 HB3 -0.00 -0.03 0.15 -0.04 3.93 4.00 1cbvH1 THR 212 H 0.04 0.32 0.02 -0.55 8.28 8.12 1cbvH1 THR 212 HA 0.01 0.08 0.78 -0.75 4.39 4.50 1cbvH1 THR 212 HB 0.04 -0.06 -0.02 -0.04 4.32 4.25 1cbvH1 THR 212 HG23 -0.03 -0.01 -0.04 -0.04 1.22 1.10 1cbvH1 THR 213 H -0.02 0.23 0.00 -0.55 8.28 7.94 1cbvH1 THR 213 HA -0.04 0.22 0.58 -0.75 4.39 4.39 1cbvH1 THR 213 HB -0.02 -0.01 -0.01 -0.04 4.32 4.25 1cbvH1 THR 213 HG23 -0.04 -0.02 -0.20 -0.04 1.22 0.93 1cbvH1 VAL 214 H -0.07 0.48 0.15 -0.55 8.24 8.24 1cbvH1 VAL 214 HA -0.05 0.12 0.89 -0.75 4.13 4.34 1cbvH1 VAL 214 HB -0.09 0.02 0.12 -0.04 2.12 2.12 1cbvH1 VAL 214 HG13 -0.07 -0.00 -0.07 -0.04 0.97 0.79 1cbvH1 VAL 214 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.85 1cbvH1 ASP 215 H -0.05 0.23 0.20 -0.55 8.40 8.24 1cbvH1 ASP 215 HA -0.10 0.32 0.88 -0.75 4.63 4.97 1cbvH1 ASP 215 HB2 -0.03 -0.01 0.01 -0.04 2.71 2.64 1cbvH1 ASP 215 HB3 -0.04 -0.02 -0.03 -0.04 2.70 2.57 1cbvH1 LYS 216 H -0.10 0.35 0.13 -0.55 8.42 8.24 1cbvH1 LYS 216 HA -0.01 0.14 0.87 -0.75 4.32 4.56 1cbvH1 LYS 216 HB2 -0.09 -0.07 0.04 -0.04 1.87 1.70 1cbvH1 LYS 216 HB3 0.00 0.07 -0.01 -0.04 1.79 1.80 1cbvH1 LYS 216 HG2 -0.06 0.04 -0.69 -0.04 1.46 0.71 1cbvH1 LYS 216 HG3 -0.08 -0.04 -0.27 -0.04 1.46 1.02 1cbvH1 LYS 216 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.58 1cbvH1 LYS 216 HD3 0.01 -0.00 0.07 -0.04 1.68 1.72 1cbvH1 LYS 216 HE2 -0.04 -0.04 0.00 -0.04 2.99 2.87 1cbvH1 LYS 216 HE3 -0.07 0.33 0.09 -0.04 2.99 3.30 1cbvH1 LYS 217 H 0.02 0.13 0.09 -0.55 8.42 8.11 1cbvH1 LYS 217 HA 0.08 0.21 0.65 -0.75 4.32 4.50 1cbvH1 LYS 217 HB2 0.04 -0.03 0.12 -0.04 1.87 1.96 1cbvH1 LYS 217 HB3 0.06 -0.05 0.06 -0.04 1.79 1.82 1cbvH1 LYS 217 HG2 0.08 0.11 -0.14 -0.04 1.46 1.48 1cbvH1 LYS 217 HG3 0.06 0.00 0.02 -0.04 1.46 1.50 1cbvH1 LYS 217 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 1cbvH1 LYS 217 HD3 0.03 -0.05 -0.06 -0.04 1.68 1.56 1cbvH1 LYS 217 HE2 0.00 -0.00 -0.08 -0.04 2.99 2.87 1cbvH1 LYS 217 HE3 0.01 0.05 -0.03 -0.04 2.99 2.98 1cbvH1 LEU 218 H 0.21 0.50 0.12 -0.55 8.37 8.65 1cbvH1 LEU 218 HA 0.21 0.09 0.77 -0.75 4.35 4.66 1cbvH1 LEU 218 HB2 0.36 -0.03 0.03 -0.04 1.64 1.96 1cbvH1 LEU 218 HB3 0.42 0.01 0.04 -0.04 1.64 2.08 1cbvH1 LEU 218 HG 0.23 -0.00 -0.05 -0.04 1.64 1.78 1cbvH1 LEU 218 HD13 0.24 0.05 -0.10 -0.04 0.93 1.08 1cbvH1 LEU 218 HD23 0.25 -0.03 0.12 -0.04 0.89 1.18 1cbvH1 GLU 219 H 0.19 0.18 -0.05 -0.55 8.60 8.37 1cbvH1 GLU 219 HA 0.20 0.23 0.44 -0.75 4.29 4.40 1cbvH1 GLU 219 HB2 0.03 0.05 -0.13 -0.04 2.09 2.01 1cbvH1 GLU 219 HB3 0.06 0.01 0.00 -0.04 1.99 2.01 1cbvH1 GLU 219 HG2 -0.06 -0.00 0.01 -0.04 2.34 2.25 1cbvH1 GLU 219 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.29