============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 16 0.840 11.392 23.447 6.407 -99.200 -91.000 HIS 36 0.900 21.051 3.498 10.776 -99.200 -91.000 HIS 57 0.900 16.877 17.458 -5.184 -99.200 -91.000 PHE 59 1.000 22.988 19.328 2.909 -99.200 -91.000 TYR 68 0.840 17.492 17.166 17.241 -99.200 -91.000 HIS 69 0.900 21.575 9.941 24.008 -99.200 -91.000 TRP 70 1.040 14.759 9.078 19.054 -99.200 -91.000 TRP6 70 1.020 16.255 9.618 17.328 -99.200 -91.000 TYR 79 0.840 17.651 4.984 15.827 -99.200 -91.000 PHE 82 1.000 26.583 13.816 15.551 -99.200 -91.000 PHE 84 1.000 25.717 17.877 10.039 -99.200 -91.000 PHE 91 1.000 15.952 16.530 -9.394 -99.200 -91.000 TRP 106 1.040 11.632 21.058 -3.188 -99.200 -91.000 TRP6 106 1.020 13.330 22.038 -1.849 -99.200 -91.000 PHE 107 1.000 6.122 16.799 1.442 -99.200 -91.000 HIS 118 0.900 5.821 14.727 10.803 -99.200 -91.000 TYR 129 0.840 16.349 25.920 8.880 -99.200 -91.000 HIS 130 0.900 10.192 29.141 11.559 -99.200 -91.000 TYR 135 0.840 23.710 25.315 17.876 -99.200 -91.000 TYR 142 0.840 36.559 11.588 9.063 -99.200 -91.000 TYR 143 0.840 41.677 14.063 14.687 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b0vA1 LYS 4 HA -0.03 -0.06 0.16 -0.75 4.32 3.64 2b0vA1 LYS 4 HB2 -0.03 -0.02 -0.08 -0.04 1.87 1.70 2b0vA1 LYS 4 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.73 2b0vA1 LYS 4 HG2 -0.02 -0.00 0.03 -0.04 1.46 1.43 2b0vA1 LYS 4 HG3 -0.02 -0.02 0.00 -0.04 1.46 1.38 2b0vA1 LYS 4 HD2 -0.02 0.01 0.04 -0.04 1.69 1.68 2b0vA1 LYS 4 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 2b0vA1 LYS 4 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 2b0vA1 LYS 4 HE3 -0.02 0.00 0.01 -0.04 2.99 2.95 2b0vA1 PRO 5 HA -0.15 0.11 0.69 -0.51 4.44 4.59 2b0vA1 PRO 5 HB2 -0.12 -0.06 -0.29 -0.04 2.28 1.76 2b0vA1 PRO 5 HB3 -0.12 -0.03 -0.09 -0.04 2.02 1.73 2b0vA1 PRO 5 HG2 -0.06 -0.00 -0.02 -0.04 2.03 1.91 2b0vA1 PRO 5 HG3 -0.13 -0.02 -0.03 -0.04 2.03 1.80 2b0vA1 PRO 5 HD2 -0.04 0.25 0.16 -0.04 3.68 4.01 2b0vA1 PRO 5 HD3 -0.05 0.02 0.04 -0.04 3.65 3.62 2b0vA1 ASN 6 H -0.27 0.70 0.34 -0.55 8.53 8.75 2b0vA1 ASN 6 HA -0.02 0.14 0.78 -0.75 4.76 4.90 2b0vA1 ASN 6 HB2 -0.32 -0.03 0.13 -0.04 2.88 2.61 2b0vA1 ASN 6 HB3 -0.01 -0.00 -0.05 -0.04 2.79 2.69 2b0vA1 ASN 6 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 2b0vA1 ASN 6 HD22 0.13 -0.01 0.02 -0.04 7.74 7.84 2b0vA1 VAL 7 H 0.04 0.21 0.18 -0.55 8.24 8.12 2b0vA1 VAL 7 HA 0.14 0.15 0.75 -0.75 4.13 4.41 2b0vA1 VAL 7 HB 0.06 -0.01 0.19 -0.04 2.12 2.32 2b0vA1 VAL 7 HG13 0.15 -0.01 -0.02 -0.04 0.97 1.06 2b0vA1 VAL 7 HG23 0.10 0.03 -0.02 -0.04 0.95 1.02 2b0vA1 THR 8 H 0.20 0.69 0.46 -0.55 8.28 9.08 2b0vA1 THR 8 HA 0.02 0.16 1.11 -0.75 4.39 4.93 2b0vA1 THR 8 HB 0.01 0.06 0.01 -0.04 4.32 4.36 2b0vA1 THR 8 HG23 -0.26 0.01 -0.33 -0.04 1.22 0.60 2b0vA1 VAL 9 H 0.09 0.62 0.38 -0.55 8.24 8.78 2b0vA1 VAL 9 HA 0.27 0.31 1.07 -0.75 4.13 5.02 2b0vA1 VAL 9 HB 0.24 0.00 0.05 -0.04 2.12 2.36 2b0vA1 VAL 9 HG13 0.17 -0.01 -0.18 -0.04 0.97 0.91 2b0vA1 VAL 9 HG23 0.06 0.02 -0.33 -0.04 0.95 0.65 2b0vA1 ALA 10 H 0.21 0.52 0.39 -0.55 8.40 8.97 2b0vA1 ALA 10 HA -0.00 0.34 0.78 -0.75 4.34 4.70 2b0vA1 ALA 10 HB3 -0.01 -0.01 -0.14 -0.04 1.41 1.21 2b0vA1 ALA 11 H -0.10 0.58 0.23 -0.55 8.40 8.55 2b0vA1 ALA 11 HA 0.01 0.24 1.09 -0.75 4.34 4.93 2b0vA1 ALA 11 HB3 -0.52 0.00 -0.06 -0.04 1.41 0.79 2b0vA1 VAL 12 H 0.04 0.74 0.33 -0.55 8.24 8.80 2b0vA1 VAL 12 HA -0.07 0.12 0.83 -0.75 4.13 4.26 2b0vA1 VAL 12 HB -0.11 -0.01 0.11 -0.04 2.12 2.06 2b0vA1 VAL 12 HG13 -0.37 -0.01 -0.13 -0.04 0.97 0.43 2b0vA1 VAL 12 HG23 -0.05 0.02 -0.18 -0.04 0.95 0.69 2b0vA1 ILE 13 H -0.02 0.29 0.11 -0.55 8.25 8.09 2b0vA1 ILE 13 HA 0.10 0.24 0.96 -0.75 4.18 4.73 2b0vA1 ILE 13 HB -0.18 0.01 0.22 -0.04 1.89 1.90 2b0vA1 ILE 13 HG12 0.23 0.02 -0.25 -0.04 1.49 1.45 2b0vA1 ILE 13 HG13 -0.09 -0.11 -0.57 -0.04 1.21 0.40 2b0vA1 ILE 13 HG23 0.17 0.01 -0.11 -0.04 0.93 0.96 2b0vA1 ILE 13 HD13 -0.29 0.03 -0.10 -0.04 0.88 0.47 2b0vA1 GLU 14 H 0.04 0.29 0.18 -0.55 8.60 8.56 2b0vA1 GLU 14 HA -0.16 0.40 0.91 -0.75 4.29 4.69 2b0vA1 GLU 14 HB2 -0.32 -0.02 -0.13 -0.04 2.09 1.58 2b0vA1 GLU 14 HB3 0.04 0.01 0.07 -0.04 1.99 2.07 2b0vA1 GLU 14 HG2 -0.42 0.03 -0.15 -0.04 2.34 1.76 2b0vA1 GLU 14 HG3 -0.29 0.02 -0.14 -0.04 2.34 1.89 2b0vA1 GLN 15 H 0.05 0.74 0.23 -0.55 8.47 8.95 2b0vA1 GLN 15 HA -0.04 0.09 0.77 -0.75 4.36 4.42 2b0vA1 GLN 15 HB2 -0.00 0.02 -0.17 -0.04 2.15 1.95 2b0vA1 GLN 15 HB3 -0.63 0.01 0.07 -0.04 2.02 1.43 2b0vA1 GLN 15 HG2 -0.28 0.00 -0.08 -0.04 2.40 2.00 2b0vA1 GLN 15 HG3 -0.11 0.01 0.08 -0.04 2.39 2.32 2b0vA1 GLN 15 HE21 -0.20 0.02 -0.03 -0.04 6.97 6.71 2b0vA1 GLN 15 HE22 -0.24 -0.01 -0.04 -0.04 7.69 7.36 2b0vA1 ASP 16 H -0.06 0.19 0.10 -0.55 8.40 8.08 2b0vA1 ASP 16 HA -0.05 0.05 0.34 -0.75 4.63 4.22 2b0vA1 ASP 16 HB2 -0.15 0.11 -0.01 -0.04 2.71 2.63 2b0vA1 ASP 16 HB3 -0.08 0.03 0.16 -0.04 2.70 2.77 2b0vA1 ASP 17 H -0.05 0.07 -0.21 -0.55 8.40 7.66 2b0vA1 ASP 17 HA -0.03 0.01 0.22 -0.75 4.63 4.07 2b0vA1 ASP 17 HB2 0.02 0.19 0.05 -0.04 2.71 2.93 2b0vA1 ASP 17 HB3 0.07 -0.07 0.17 -0.04 2.70 2.83 2b0vA1 LYS 18 H -0.07 0.37 -0.49 -0.55 8.42 7.68 2b0vA1 LYS 18 HA 0.14 0.21 0.78 -0.75 4.32 4.71 2b0vA1 LYS 18 HB2 0.09 0.09 -0.04 -0.04 1.87 1.97 2b0vA1 LYS 18 HB3 0.31 -0.09 -0.21 -0.04 1.79 1.75 2b0vA1 LYS 18 HG2 0.08 -0.06 -0.24 -0.04 1.46 1.20 2b0vA1 LYS 18 HG3 -0.01 0.17 -0.22 -0.04 1.46 1.36 2b0vA1 LYS 18 HD2 -0.05 0.02 -0.11 -0.04 1.69 1.51 2b0vA1 LYS 18 HD3 0.08 -0.01 -0.24 -0.04 1.68 1.48 2b0vA1 LYS 18 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 2b0vA1 LYS 18 HE3 0.02 -0.08 -0.05 -0.04 2.99 2.84 2b0vA1 TYR 19 H 0.41 0.61 0.31 -0.55 8.29 9.06 2b0vA1 TYR 19 HA 0.17 0.39 1.16 -0.75 4.56 5.52 2b0vA1 TYR 19 HB2 0.05 -0.00 0.08 -0.04 3.06 3.14 2b0vA1 TYR 19 HB3 -0.06 0.05 -0.04 -0.04 2.98 2.89 2b0vA1 TYR 19 HD2 0.00 0.05 -0.15 -0.04 7.15 7.01 2b0vA1 TYR 19 HE2 -0.00 -0.01 -0.13 -0.04 6.85 6.66 2b0vA1 LEU 20 H -0.34 0.52 0.32 -0.55 8.37 8.32 2b0vA1 LEU 20 HA -0.91 0.18 0.72 -0.75 4.35 3.59 2b0vA1 LEU 20 HB2 -2.12 -0.05 0.07 -0.04 1.64 -0.50 2b0vA1 LEU 20 HB3 -0.66 -0.05 0.21 -0.04 1.64 1.10 2b0vA1 LEU 20 HG -0.58 0.05 -0.20 -0.04 1.64 0.87 2b0vA1 LEU 20 HD13 -1.16 0.04 -0.15 -0.04 0.93 -0.38 2b0vA1 LEU 20 HD23 -0.79 -0.02 -0.07 -0.04 0.89 -0.03 2b0vA1 LEU 21 H -0.09 0.66 0.48 -0.55 8.37 8.87 2b0vA1 LEU 21 HA -0.16 0.17 1.02 -0.75 4.35 4.62 2b0vA1 LEU 21 HB2 -0.12 -0.04 -0.02 -0.04 1.64 1.42 2b0vA1 LEU 21 HB3 -0.25 0.07 0.08 -0.04 1.64 1.50 2b0vA1 LEU 21 HG -0.01 -0.00 -0.36 -0.04 1.64 1.22 2b0vA1 LEU 21 HD13 -0.41 -0.02 -0.11 -0.04 0.93 0.34 2b0vA1 LEU 21 HD23 -0.20 0.02 -0.20 -0.04 0.89 0.47 2b0vA1 VAL 22 H -0.13 0.70 0.35 -0.55 8.24 8.62 2b0vA1 VAL 22 HA -0.01 0.25 1.32 -0.75 4.13 4.93 2b0vA1 VAL 22 HB -0.03 0.08 -0.01 -0.04 2.12 2.12 2b0vA1 VAL 22 HG13 -0.07 -0.02 -0.16 -0.04 0.97 0.69 2b0vA1 VAL 22 HG23 -0.07 -0.00 -0.18 -0.04 0.95 0.66 2b0vA1 GLU 23 H 0.03 0.56 0.39 -0.55 8.60 9.04 2b0vA1 GLU 23 HA -0.03 0.38 1.01 -0.75 4.29 4.90 2b0vA1 GLU 23 HB2 0.05 -0.13 0.21 -0.04 2.09 2.19 2b0vA1 GLU 23 HB3 0.03 0.02 0.05 -0.04 1.99 2.05 2b0vA1 GLU 23 HG2 -0.00 0.06 -0.04 -0.04 2.34 2.32 2b0vA1 GLU 23 HG3 0.14 -0.05 -0.11 -0.04 2.34 2.29 2b0vA1 GLU 24 H -0.02 0.73 0.40 -0.55 8.60 9.17 2b0vA1 GLU 24 HA -0.00 0.17 1.08 -0.75 4.29 4.78 2b0vA1 GLU 24 HB2 -0.01 0.06 -0.10 -0.04 2.09 2.00 2b0vA1 GLU 24 HB3 -0.02 -0.04 -0.27 -0.04 1.99 1.62 2b0vA1 GLU 24 HG2 -0.04 0.10 -0.06 -0.04 2.34 2.30 2b0vA1 GLU 24 HG3 -0.01 -0.02 -0.24 -0.04 2.34 2.03 2b0vA1 ILE 25 H 0.00 0.72 0.21 -0.55 8.25 8.63 2b0vA1 ILE 25 HA 0.00 0.38 0.87 -0.75 4.18 4.69 2b0vA1 ILE 25 HB 0.01 -0.05 0.11 -0.04 1.89 1.92 2b0vA1 ILE 25 HG12 0.01 0.09 -0.43 -0.04 1.49 1.11 2b0vA1 ILE 25 HG13 0.01 -0.11 -0.33 -0.04 1.21 0.74 2b0vA1 ILE 25 HG23 0.01 -0.01 -0.39 -0.04 0.93 0.49 2b0vA1 ILE 25 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 2b0vA1 PRO 26 HA 0.01 0.08 0.38 -0.51 4.44 4.41 2b0vA1 PRO 26 HB2 0.02 0.00 -0.08 -0.04 2.28 2.18 2b0vA1 PRO 26 HB3 0.02 -0.02 0.02 -0.04 2.02 2.01 2b0vA1 PRO 26 HG2 0.01 0.04 0.01 -0.04 2.03 2.05 2b0vA1 PRO 26 HG3 0.00 -0.01 -0.06 -0.04 2.03 1.92 2b0vA1 PRO 26 HD2 0.01 0.15 0.17 -0.04 3.68 3.96 2b0vA1 PRO 26 HD3 -0.00 0.30 -0.04 -0.04 3.65 3.87 2b0vA1 ARG 27 H 0.01 0.37 -0.07 -0.55 8.46 8.22 2b0vA1 ARG 27 HA 0.01 0.13 0.45 -0.75 4.34 4.17 2b0vA1 ARG 27 HB2 0.01 -0.05 0.10 -0.04 1.90 1.92 2b0vA1 ARG 27 HB3 0.02 0.12 -0.14 -0.04 1.80 1.76 2b0vA1 ARG 27 HG2 0.02 -0.02 -0.08 -0.04 1.67 1.54 2b0vA1 ARG 27 HG3 0.01 -0.05 -0.24 -0.04 1.67 1.35 2b0vA1 ARG 27 HD2 0.02 -0.00 -0.07 -0.04 3.22 3.14 2b0vA1 ARG 27 HD3 0.02 -0.00 -0.05 -0.04 3.22 3.14 2b0vA1 GLY 28 H 0.01 0.13 0.09 -0.55 8.43 8.12 2b0vA1 GLY 28 HA2 0.01 0.05 0.35 -0.51 4.01 3.90 2b0vA1 GLY 28 HA3 0.01 -0.03 0.37 -0.51 4.01 3.84 2b0vA1 THR 29 H 0.01 -0.01 0.26 -0.55 8.28 7.99 2b0vA1 THR 29 HA 0.01 0.00 0.93 -0.75 4.39 4.58 2b0vA1 THR 29 HB 0.01 0.00 0.06 -0.04 4.32 4.35 2b0vA1 THR 29 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.02 2b0vA1 ALA 30 H 0.01 0.05 0.17 -0.55 8.40 8.08 2b0vA1 ALA 30 HA 0.01 0.02 0.41 -0.75 4.34 4.02 2b0vA1 ALA 30 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 2b0vA1 ILE 31 H 0.01 0.07 0.22 -0.55 8.25 7.99 2b0vA1 ILE 31 HA 0.00 0.26 0.72 -0.75 4.18 4.41 2b0vA1 ILE 31 HB 0.01 -0.05 0.12 -0.04 1.89 1.93 2b0vA1 ILE 31 HG12 0.01 0.03 -0.10 -0.04 1.49 1.39 2b0vA1 ILE 31 HG13 0.01 0.04 0.05 -0.04 1.21 1.27 2b0vA1 ILE 31 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.74 2b0vA1 ILE 31 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 2b0vA1 LYS 32 H -0.01 0.74 0.47 -0.55 8.42 9.06 2b0vA1 LYS 32 HA -0.01 0.23 0.87 -0.75 4.32 4.65 2b0vA1 LYS 32 HB2 -0.02 -0.04 0.05 -0.04 1.87 1.82 2b0vA1 LYS 32 HB3 -0.02 -0.03 -0.01 -0.04 1.79 1.69 2b0vA1 LYS 32 HG2 -0.00 0.08 -0.27 -0.04 1.46 1.23 2b0vA1 LYS 32 HG3 -0.00 -0.07 -0.04 -0.04 1.46 1.31 2b0vA1 LYS 32 HD2 -0.00 0.15 -0.14 -0.04 1.69 1.66 2b0vA1 LYS 32 HD3 -0.00 0.15 -0.17 -0.04 1.68 1.62 2b0vA1 LYS 32 HE2 0.00 -0.10 -0.17 -0.04 2.99 2.68 2b0vA1 LYS 32 HE3 0.01 -0.07 -0.04 -0.04 2.99 2.85 2b0vA1 LEU 33 H -0.04 0.28 0.20 -0.55 8.37 8.26 2b0vA1 LEU 33 HA -0.15 0.34 1.07 -0.75 4.35 4.86 2b0vA1 LEU 33 HB2 -0.15 0.02 0.08 -0.04 1.64 1.55 2b0vA1 LEU 33 HB3 -0.16 0.03 0.15 -0.04 1.64 1.62 2b0vA1 LEU 33 HG -0.44 -0.04 -0.11 -0.04 1.64 1.01 2b0vA1 LEU 33 HD13 -0.64 0.04 -0.11 -0.04 0.93 0.17 2b0vA1 LEU 33 HD23 -0.47 -0.00 -0.07 -0.04 0.89 0.31 2b0vA1 ASN 34 H -0.19 0.58 0.37 -0.55 8.53 8.75 2b0vA1 ASN 34 HA -0.23 -0.02 0.78 -0.75 4.76 4.54 2b0vA1 ASN 34 HB2 -0.10 -0.02 -0.40 -0.04 2.88 2.32 2b0vA1 ASN 34 HB3 -0.10 0.10 -0.09 -0.04 2.79 2.66 2b0vA1 ASN 34 HD21 -0.06 -0.08 -0.09 -0.04 7.03 6.76 2b0vA1 ASN 34 HD22 -0.05 0.03 -0.09 -0.04 7.74 7.58 2b0vA1 GLN 35 H -0.19 0.01 0.11 -0.55 8.47 7.86 2b0vA1 GLN 35 HA -0.17 0.18 0.85 -0.75 4.36 4.46 2b0vA1 GLN 35 HB2 -0.14 -0.14 0.01 -0.04 2.15 1.84 2b0vA1 GLN 35 HB3 -0.13 0.15 0.07 -0.04 2.02 2.07 2b0vA1 GLN 35 HG2 -0.14 -0.07 -0.19 -0.04 2.40 1.97 2b0vA1 GLN 35 HG3 -0.17 0.08 0.12 -0.04 2.39 2.38 2b0vA1 GLN 35 HE21 -0.29 0.33 0.07 -0.04 6.97 7.05 2b0vA1 GLN 35 HE22 -0.26 -0.02 -0.02 -0.04 7.69 7.35 2b0vA1 PRO 36 HA -0.09 0.09 0.49 -0.51 4.44 4.43 2b0vA1 PRO 36 HB2 -0.19 -0.10 0.04 -0.04 2.28 1.99 2b0vA1 PRO 36 HB3 -0.12 0.09 -0.05 -0.04 2.02 1.90 2b0vA1 PRO 36 HG2 -0.23 -0.00 0.04 -0.04 2.03 1.80 2b0vA1 PRO 36 HG3 -0.17 0.05 -0.04 -0.04 2.03 1.84 2b0vA1 PRO 36 HD2 -0.18 0.23 0.37 -0.04 3.68 4.06 2b0vA1 PRO 36 HD3 -0.18 0.26 0.41 -0.04 3.65 4.10 2b0vA1 ALA 37 H -0.04 0.34 0.19 -0.55 8.40 8.35 2b0vA1 ALA 37 HA -0.01 0.13 0.74 -0.75 4.34 4.45 2b0vA1 ALA 37 HB3 -0.03 -0.02 -0.12 -0.04 1.41 1.20 2b0vA1 GLY 38 H 0.04 0.47 0.34 -0.55 8.43 8.73 2b0vA1 GLY 38 HA2 0.13 0.05 0.25 -0.51 4.01 3.93 2b0vA1 GLY 38 HA3 0.09 0.12 0.55 -0.51 4.01 4.25 2b0vA1 HIS 39 H 0.31 0.16 0.14 -0.55 8.41 8.47 2b0vA1 HIS 39 HA 0.09 0.10 0.63 -0.75 4.63 4.70 2b0vA1 HIS 39 HB2 0.04 -0.04 0.11 -0.04 3.26 3.33 2b0vA1 HIS 39 HB3 0.05 0.21 -0.01 -0.04 3.20 3.40 2b0vA1 HIS 39 HD2 0.06 0.03 -0.01 -0.04 6.97 7.00 2b0vA1 HIS 39 HE1 0.16 0.00 -0.07 -0.04 7.75 7.80 2b0vA1 LEU 40 H 0.08 0.56 0.31 -0.55 8.37 8.78 2b0vA1 LEU 40 HA 0.04 -0.04 0.52 -0.75 4.35 4.10 2b0vA1 LEU 40 HB2 0.03 -0.07 -0.00 -0.04 1.64 1.55 2b0vA1 LEU 40 HB3 0.05 0.02 0.10 -0.04 1.64 1.77 2b0vA1 LEU 40 HG 0.01 0.17 -0.28 -0.04 1.64 1.51 2b0vA1 LEU 40 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.71 2b0vA1 LEU 40 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.76 2b0vA1 GLU 41 H 0.02 0.07 0.14 -0.55 8.60 8.29 2b0vA1 GLU 41 HA 0.04 0.18 0.74 -0.75 4.29 4.49 2b0vA1 GLU 41 HB2 0.02 -0.05 0.03 -0.04 2.09 2.04 2b0vA1 GLU 41 HB3 0.02 0.06 0.07 -0.04 1.99 2.10 2b0vA1 GLU 41 HG2 0.03 0.02 -0.08 -0.04 2.34 2.28 2b0vA1 GLU 41 HG3 0.04 0.10 -0.13 -0.04 2.34 2.31 2b0vA1 PRO 42 HA 0.04 0.03 0.53 -0.51 4.44 4.52 2b0vA1 PRO 42 HB2 0.03 0.03 -0.02 -0.04 2.28 2.27 2b0vA1 PRO 42 HB3 0.03 0.01 0.12 -0.04 2.02 2.14 2b0vA1 PRO 42 HG2 0.02 0.04 0.08 -0.04 2.03 2.12 2b0vA1 PRO 42 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 2b0vA1 PRO 42 HD2 0.02 0.09 0.19 -0.04 3.68 3.94 2b0vA1 PRO 42 HD3 0.03 0.17 0.19 -0.04 3.65 3.99 2b0vA1 GLY 43 H 0.07 0.12 0.18 -0.55 8.43 8.25 2b0vA1 GLY 43 HA2 0.10 0.01 0.31 -0.51 4.01 3.92 2b0vA1 GLY 43 HA3 0.05 0.10 0.29 -0.51 4.01 3.95 2b0vA1 GLU 44 H 0.03 0.27 -0.10 -0.55 8.60 8.25 2b0vA1 GLU 44 HA -0.07 0.13 0.77 -0.75 4.29 4.36 2b0vA1 GLU 44 HB2 -0.10 -0.12 -0.01 -0.04 2.09 1.82 2b0vA1 GLU 44 HB3 -0.03 0.11 -0.23 -0.04 1.99 1.80 2b0vA1 GLU 44 HG2 -0.02 0.32 -0.09 -0.04 2.34 2.51 2b0vA1 GLU 44 HG3 -0.09 0.01 -0.29 -0.04 2.34 1.93 2b0vA1 SER 45 H -0.49 0.11 0.10 -0.55 8.46 7.62 2b0vA1 SER 45 HA -0.91 0.20 0.55 -0.75 4.49 3.58 2b0vA1 SER 45 HB2 -0.49 -0.05 0.11 -0.04 3.95 3.48 2b0vA1 SER 45 HB3 -1.32 0.11 0.06 -0.04 3.93 2.74 2b0vA1 ILE 46 H -0.24 0.17 0.13 -0.55 8.25 7.76 2b0vA1 ILE 46 HA -0.14 0.17 0.40 -0.75 4.18 3.86 2b0vA1 ILE 46 HB -0.19 -0.05 0.11 -0.04 1.89 1.72 2b0vA1 ILE 46 HG12 -0.29 0.07 0.00 -0.04 1.49 1.23 2b0vA1 ILE 46 HG13 -0.22 -0.02 0.05 -0.04 1.21 0.98 2b0vA1 ILE 46 HG23 -0.16 0.02 -0.11 -0.04 0.93 0.65 2b0vA1 ILE 46 HD13 -0.84 0.02 0.00 -0.04 0.88 0.02 2b0vA1 ILE 47 H -0.20 0.09 -0.08 -0.55 8.25 7.51 2b0vA1 ILE 47 HA -0.70 0.12 0.37 -0.75 4.18 3.22 2b0vA1 ILE 47 HB -0.18 -0.04 0.03 -0.04 1.89 1.65 2b0vA1 ILE 47 HG12 -0.57 0.04 -0.03 -0.04 1.49 0.89 2b0vA1 ILE 47 HG13 -0.12 -0.09 0.01 -0.04 1.21 0.97 2b0vA1 ILE 47 HG23 -0.24 0.03 -0.14 -0.04 0.93 0.53 2b0vA1 ILE 47 HD13 0.00 0.04 -0.01 -0.04 0.88 0.87 2b0vA1 GLN 48 H -0.20 0.01 -0.34 -0.55 8.47 7.40 2b0vA1 GLN 48 HA -0.08 0.10 0.50 -0.75 4.36 4.13 2b0vA1 GLN 48 HB2 -0.16 -0.05 0.07 -0.04 2.15 1.97 2b0vA1 GLN 48 HB3 -0.07 0.08 0.03 -0.04 2.02 2.01 2b0vA1 GLN 48 HG2 -0.12 -0.10 -0.01 -0.04 2.40 2.13 2b0vA1 GLN 48 HG3 -0.08 0.05 0.02 -0.04 2.39 2.34 2b0vA1 GLN 48 HE21 -0.02 0.04 -0.00 -0.04 6.97 6.95 2b0vA1 GLN 48 HE22 -0.03 0.03 0.01 -0.04 7.69 7.65 2b0vA1 ALA 49 H -0.12 0.46 -0.32 -0.55 8.40 7.87 2b0vA1 ALA 49 HA -0.03 0.04 0.32 -0.75 4.34 3.92 2b0vA1 ALA 49 HB3 -0.03 0.07 -0.00 -0.04 1.41 1.41 2b0vA1 CYS 50 H -0.09 0.42 -0.31 -0.55 8.50 7.98 2b0vA1 CYS 50 HA 0.00 0.02 0.29 -0.75 4.58 4.14 2b0vA1 CYS 50 HB2 -0.01 0.02 0.05 -0.04 2.97 2.99 2b0vA1 CYS 50 HB3 -0.19 0.15 0.10 -0.04 2.97 2.99 2b0vA1 SER 51 H 0.00 0.43 -0.17 -0.55 8.46 8.18 2b0vA1 SER 51 HA 0.21 -0.01 0.35 -0.75 4.49 4.28 2b0vA1 SER 51 HB2 0.04 0.08 0.12 -0.04 3.95 4.14 2b0vA1 SER 51 HB3 0.11 -0.04 0.05 -0.04 3.93 4.01 2b0vA1 ARG 52 H -0.00 0.59 -0.24 -0.55 8.46 8.25 2b0vA1 ARG 52 HA 0.02 -0.01 0.38 -0.75 4.34 3.98 2b0vA1 ARG 52 HB2 -0.00 -0.01 0.06 -0.04 1.90 1.91 2b0vA1 ARG 52 HB3 -0.00 0.12 0.12 -0.04 1.80 2.00 2b0vA1 ARG 52 HG2 0.01 0.01 -0.31 -0.04 1.67 1.33 2b0vA1 ARG 52 HG3 0.01 -0.05 -0.01 -0.04 1.67 1.58 2b0vA1 ARG 52 HD2 0.01 0.00 -0.06 -0.04 3.22 3.13 2b0vA1 ARG 52 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 2b0vA1 GLU 53 H -0.01 0.61 -0.24 -0.55 8.60 8.42 2b0vA1 GLU 53 HA -0.00 0.02 0.30 -0.75 4.29 3.85 2b0vA1 GLU 53 HB2 -0.03 0.10 -0.06 -0.04 2.09 2.06 2b0vA1 GLU 53 HB3 -0.03 -0.06 -0.31 -0.04 1.99 1.55 2b0vA1 GLU 53 HG2 0.02 0.13 -0.13 -0.04 2.34 2.31 2b0vA1 GLU 53 HG3 0.03 -0.09 -0.34 -0.04 2.34 1.90 2b0vA1 VAL 54 H -0.09 0.50 -0.24 -0.55 8.24 7.86 2b0vA1 VAL 54 HA -0.11 -0.00 0.38 -0.75 4.13 3.65 2b0vA1 VAL 54 HB -0.06 0.05 0.08 -0.04 2.12 2.15 2b0vA1 VAL 54 HG13 -0.04 0.04 -0.21 -0.04 0.97 0.72 2b0vA1 VAL 54 HG23 -0.68 0.05 -0.08 -0.04 0.95 0.21 2b0vA1 LEU 55 H 0.03 0.51 -0.14 -0.55 8.37 8.22 2b0vA1 LEU 55 HA 0.09 0.09 0.36 -0.75 4.35 4.14 2b0vA1 LEU 55 HB2 0.07 -0.08 0.07 -0.04 1.64 1.67 2b0vA1 LEU 55 HB3 0.04 0.11 0.15 -0.04 1.64 1.90 2b0vA1 LEU 55 HG 0.03 0.04 -0.27 -0.04 1.64 1.41 2b0vA1 LEU 55 HD13 0.05 -0.06 -0.25 -0.04 0.93 0.64 2b0vA1 LEU 55 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 2b0vA1 GLU 56 H 0.02 0.69 -0.05 -0.55 8.60 8.71 2b0vA1 GLU 56 HA 0.02 0.08 0.37 -0.75 4.29 4.02 2b0vA1 GLU 56 HB2 0.01 0.05 0.06 -0.04 2.09 2.17 2b0vA1 GLU 56 HB3 0.01 -0.07 0.04 -0.04 1.99 1.93 2b0vA1 GLU 56 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 2b0vA1 GLU 56 HG3 0.01 0.16 0.07 -0.04 2.34 2.54 2b0vA1 GLU 57 H 0.01 0.47 -0.27 -0.55 8.60 8.26 2b0vA1 GLU 57 HA 0.01 0.04 0.77 -0.75 4.29 4.36 2b0vA1 GLU 57 HB2 -0.03 0.08 0.06 -0.04 2.09 2.16 2b0vA1 GLU 57 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.92 2b0vA1 GLU 57 HG2 0.00 -0.04 -0.08 -0.04 2.34 2.18 2b0vA1 GLU 57 HG3 -0.01 0.08 0.03 -0.04 2.34 2.40 2b0vA1 THR 58 H 0.05 0.34 -0.04 -0.55 8.28 8.08 2b0vA1 THR 58 HA 0.08 0.23 1.08 -0.75 4.39 5.03 2b0vA1 THR 58 HB 0.02 -0.06 0.08 -0.04 4.32 4.32 2b0vA1 THR 58 HG23 -0.11 0.01 -0.16 -0.04 1.22 0.91 2b0vA1 GLY 59 H 0.11 0.50 0.09 -0.55 8.43 8.59 2b0vA1 GLY 59 HA2 0.08 0.07 0.29 -0.51 4.01 3.93 2b0vA1 GLY 59 HA3 0.15 0.12 0.44 -0.51 4.01 4.21 2b0vA1 HIS 60 H 0.35 0.12 -0.43 -0.55 8.41 7.90 2b0vA1 HIS 60 HA 0.26 0.28 1.01 -0.75 4.63 5.42 2b0vA1 HIS 60 HB2 0.07 -0.03 -0.07 -0.04 3.26 3.19 2b0vA1 HIS 60 HB3 0.16 -0.02 -0.04 -0.04 3.20 3.25 2b0vA1 HIS 60 HD2 0.17 -0.04 -0.11 -0.04 6.97 6.94 2b0vA1 HIS 60 HE1 -0.46 0.05 -0.05 -0.04 7.75 7.25 2b0vA1 SER 61 H 0.18 0.26 0.17 -0.55 8.46 8.52 2b0vA1 SER 61 HA 0.14 0.00 0.71 -0.75 4.49 4.59 2b0vA1 SER 61 HB2 0.08 0.00 -0.02 -0.04 3.95 3.97 2b0vA1 SER 61 HB3 0.08 0.00 -0.01 -0.04 3.93 3.96 2b0vA1 PHE 62 H 0.21 0.23 0.17 -0.55 8.34 8.39 2b0vA1 PHE 62 HA 0.05 0.29 0.86 -0.75 4.62 5.07 2b0vA1 PHE 62 HB2 0.03 0.03 -0.12 -0.04 3.15 3.04 2b0vA1 PHE 62 HB3 0.00 -0.05 0.07 -0.04 3.06 3.05 2b0vA1 PHE 62 HD2 -0.00 0.00 -0.32 -0.04 7.28 6.92 2b0vA1 PHE 62 HE2 0.00 -0.00 -0.29 -0.04 7.38 7.05 2b0vA1 PHE 62 HZ 0.09 -0.04 -0.55 -0.04 7.32 6.78 2b0vA1 LEU 63 H -0.34 0.83 0.22 -0.55 8.37 8.53 2b0vA1 LEU 63 HA -0.24 0.18 0.82 -0.75 4.35 4.36 2b0vA1 LEU 63 HB2 -0.09 -0.02 -0.04 -0.04 1.64 1.44 2b0vA1 LEU 63 HB3 -0.17 -0.13 0.19 -0.04 1.64 1.49 2b0vA1 LEU 63 HG -0.13 0.13 -0.07 -0.04 1.64 1.53 2b0vA1 LEU 63 HD13 -0.06 0.00 0.01 -0.04 0.93 0.84 2b0vA1 LEU 63 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.76 2b0vA1 PRO 64 HA -0.61 0.06 0.45 -0.51 4.44 3.83 2b0vA1 PRO 64 HB2 -0.14 -0.01 -0.05 -0.04 2.28 2.05 2b0vA1 PRO 64 HB3 -0.06 0.02 0.01 -0.04 2.02 1.95 2b0vA1 PRO 64 HG2 -0.14 -0.01 -0.03 -0.04 2.03 1.81 2b0vA1 PRO 64 HG3 0.03 0.03 -0.08 -0.04 2.03 1.97 2b0vA1 PRO 64 HD2 -0.18 0.09 0.13 -0.04 3.68 3.68 2b0vA1 PRO 64 HD3 -0.23 0.27 -0.08 -0.04 3.65 3.57 2b0vA1 GLU 65 H 0.01 0.61 0.54 -0.55 8.60 9.21 2b0vA1 GLU 65 HA -0.01 0.19 1.04 -0.75 4.29 4.75 2b0vA1 GLU 65 HB2 0.06 0.05 0.09 -0.04 2.09 2.25 2b0vA1 GLU 65 HB3 0.03 -0.02 0.02 -0.04 1.99 1.97 2b0vA1 GLU 65 HG2 -0.04 0.04 -0.06 -0.04 2.34 2.24 2b0vA1 GLU 65 HG3 -0.11 0.07 -0.09 -0.04 2.34 2.17 2b0vA1 VAL 66 H 0.18 0.45 0.43 -0.55 8.24 8.75 2b0vA1 VAL 66 HA 0.16 0.08 0.78 -0.75 4.13 4.40 2b0vA1 VAL 66 HB 0.11 0.11 0.17 -0.04 2.12 2.47 2b0vA1 VAL 66 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.80 2b0vA1 VAL 66 HG23 0.16 -0.03 -0.08 -0.04 0.95 0.97 2b0vA1 LEU 67 H 0.22 0.61 0.20 -0.55 8.37 8.86 2b0vA1 LEU 67 HA -0.08 0.13 0.91 -0.75 4.35 4.56 2b0vA1 LEU 67 HB2 0.16 -0.03 0.01 -0.04 1.64 1.74 2b0vA1 LEU 67 HB3 0.19 0.01 0.01 -0.04 1.64 1.80 2b0vA1 LEU 67 HG -0.05 -0.05 -0.18 -0.04 1.64 1.32 2b0vA1 LEU 67 HD13 -0.46 0.04 -0.01 -0.04 0.93 0.47 2b0vA1 LEU 67 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 2b0vA1 THR 68 H -0.00 0.67 0.36 -0.55 8.28 8.76 2b0vA1 THR 68 HA 0.17 0.28 0.95 -0.75 4.39 5.04 2b0vA1 THR 68 HB 0.20 0.01 -0.02 -0.04 4.32 4.48 2b0vA1 THR 68 HG23 0.26 0.02 -0.10 -0.04 1.22 1.36 2b0vA1 GLY 69 H -0.03 0.30 0.25 -0.55 8.43 8.41 2b0vA1 GLY 69 HA2 -0.18 0.06 0.23 -0.51 4.01 3.61 2b0vA1 GLY 69 HA3 -0.24 0.10 0.45 -0.51 4.01 3.81 2b0vA1 ILE 70 H -0.50 0.26 0.12 -0.55 8.25 7.58 2b0vA1 ILE 70 HA -0.39 0.34 0.91 -0.75 4.18 4.29 2b0vA1 ILE 70 HB -0.38 0.01 0.10 -0.04 1.89 1.58 2b0vA1 ILE 70 HG12 -0.68 0.01 -0.03 -0.04 1.49 0.75 2b0vA1 ILE 70 HG13 -0.33 -0.13 -0.38 -0.04 1.21 0.33 2b0vA1 ILE 70 HG23 -0.73 0.00 -0.24 -0.04 0.93 -0.08 2b0vA1 ILE 70 HD13 -0.22 0.01 -0.07 -0.04 0.88 0.55 2b0vA1 TYR 71 H 0.04 0.55 0.19 -0.55 8.29 8.52 2b0vA1 TYR 71 HA 0.04 0.18 0.79 -0.75 4.56 4.81 2b0vA1 TYR 71 HB2 0.00 -0.05 0.05 -0.04 3.06 3.01 2b0vA1 TYR 71 HB3 -0.09 0.03 -0.10 -0.04 2.98 2.78 2b0vA1 TYR 71 HD2 -0.09 0.11 -0.12 -0.04 7.15 7.01 2b0vA1 TYR 71 HE2 -0.06 0.03 -0.18 -0.04 6.85 6.60 2b0vA1 HIS 72 H 0.28 0.26 0.14 -0.55 8.41 8.54 2b0vA1 HIS 72 HA 0.22 0.34 1.02 -0.75 4.63 5.45 2b0vA1 HIS 72 HB2 0.02 -0.03 -0.05 -0.04 3.26 3.17 2b0vA1 HIS 72 HB3 0.06 -0.00 0.18 -0.04 3.20 3.40 2b0vA1 HIS 72 HD2 0.01 0.14 -0.07 -0.04 6.97 7.01 2b0vA1 HIS 72 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.67 2b0vA1 TRP 73 H 0.38 0.51 0.30 -0.55 7.97 8.60 2b0vA1 TRP 73 HA -0.01 0.16 0.66 -0.75 4.62 4.67 2b0vA1 TRP 73 HB2 0.03 0.03 0.09 -0.04 3.23 3.35 2b0vA1 TRP 73 HB3 0.07 -0.03 -0.38 -0.04 3.23 2.85 2b0vA1 TRP 73 HD1 0.05 0.15 -0.29 -0.04 7.22 7.09 2b0vA1 TRP 73 HE1 0.01 -0.00 -0.15 -0.04 10.20 10.02 2b0vA1 TRP 73 HE3 0.15 -0.04 -0.40 -0.04 7.59 7.25 2b0vA1 TRP 73 HZ2 -0.33 0.04 -0.12 -0.04 7.44 6.99 2b0vA1 TRP 73 HZ3 0.08 -0.03 -0.15 -0.04 7.13 6.99 2b0vA1 TRP 73 HH2 -0.22 0.02 -0.15 -0.04 7.19 6.79 2b0vA1 THR 74 H 0.16 0.22 0.14 -0.55 8.28 8.24 2b0vA1 THR 74 HA -0.27 0.29 0.98 -0.75 4.39 4.63 2b0vA1 THR 74 HB 0.01 -0.03 0.00 -0.04 4.32 4.26 2b0vA1 THR 74 HG23 -0.05 0.01 -0.51 -0.04 1.22 0.63 2b0vA1 CYS 75 H -0.09 0.71 0.16 -0.55 8.50 8.73 2b0vA1 CYS 75 HA 0.25 0.08 0.70 -0.75 4.58 4.86 2b0vA1 CYS 75 HB2 0.29 0.06 0.08 -0.04 2.97 3.37 2b0vA1 CYS 75 HB3 0.20 0.04 0.20 -0.04 2.97 3.37 2b0vA1 ALA 76 H 0.11 0.23 0.17 -0.55 8.40 8.37 2b0vA1 ALA 76 HA 0.04 0.10 0.32 -0.75 4.34 4.04 2b0vA1 ALA 76 HB3 0.05 0.03 0.09 -0.04 1.41 1.54 2b0vA1 SER 77 H 0.07 0.05 -0.16 -0.55 8.46 7.87 2b0vA1 SER 77 HA 0.03 0.12 0.37 -0.75 4.49 4.26 2b0vA1 SER 77 HB2 0.04 0.05 0.05 -0.04 3.95 4.05 2b0vA1 SER 77 HB3 0.04 0.01 0.09 -0.04 3.93 4.03 2b0vA1 ASN 78 H 0.06 0.05 -0.27 -0.55 8.53 7.82 2b0vA1 ASN 78 HA 0.02 0.29 0.94 -0.75 4.76 5.26 2b0vA1 ASN 78 HB2 0.04 0.04 0.14 -0.04 2.88 3.07 2b0vA1 ASN 78 HB3 0.06 -0.01 -0.08 -0.04 2.79 2.73 2b0vA1 ASN 78 HD21 0.31 -0.01 -0.03 -0.04 7.03 7.26 2b0vA1 ASN 78 HD22 0.13 0.04 -0.02 -0.04 7.74 7.86 2b0vA1 GLY 79 H 0.02 0.24 -0.16 -0.55 8.43 7.98 2b0vA1 GLY 79 HA2 -0.02 -0.00 0.25 -0.51 4.01 3.74 2b0vA1 GLY 79 HA3 -0.02 0.05 0.25 -0.51 4.01 3.78 2b0vA1 THR 80 H -0.04 0.00 -0.47 -0.55 8.28 7.22 2b0vA1 THR 80 HA -0.20 0.17 0.57 -0.75 4.39 4.18 2b0vA1 THR 80 HB -0.21 -0.12 0.02 -0.04 4.32 3.97 2b0vA1 THR 80 HG23 -0.65 0.02 -0.10 -0.04 1.22 0.45 2b0vA1 THR 81 H -0.30 0.23 0.25 -0.55 8.28 7.91 2b0vA1 THR 81 HA -0.36 0.19 1.01 -0.75 4.39 4.48 2b0vA1 THR 81 HB -0.14 0.01 0.12 -0.04 4.32 4.27 2b0vA1 THR 81 HG23 0.06 -0.00 -0.16 -0.04 1.22 1.07 2b0vA1 TYR 82 H -0.49 0.75 0.45 -0.55 8.29 8.46 2b0vA1 TYR 82 HA -0.28 0.29 1.06 -0.75 4.56 4.88 2b0vA1 TYR 82 HB2 -2.27 -0.06 0.04 -0.04 3.06 0.73 2b0vA1 TYR 82 HB3 -0.51 -0.02 -0.06 -0.04 2.98 2.34 2b0vA1 TYR 82 HD2 -0.77 0.03 -0.10 -0.04 7.15 6.27 2b0vA1 TYR 82 HE2 -0.09 -0.03 -0.07 -0.04 6.85 6.62 2b0vA1 LEU 83 H 0.04 0.73 0.21 -0.55 8.37 8.80 2b0vA1 LEU 83 HA 0.12 0.00 0.80 -0.75 4.35 4.51 2b0vA1 LEU 83 HB2 -0.09 0.00 -0.10 -0.04 1.64 1.41 2b0vA1 LEU 83 HB3 0.10 0.00 0.09 -0.04 1.64 1.78 2b0vA1 LEU 83 HG -0.24 -0.05 -0.21 -0.04 1.64 1.10 2b0vA1 LEU 83 HD13 -0.19 0.01 -0.17 -0.04 0.93 0.54 2b0vA1 LEU 83 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.81 2b0vA1 ARG 84 H 0.35 0.73 0.19 -0.55 8.46 9.18 2b0vA1 ARG 84 HA 0.27 0.22 0.64 -0.75 4.34 4.72 2b0vA1 ARG 84 HB2 0.54 0.00 -0.11 -0.04 1.90 2.29 2b0vA1 ARG 84 HB3 0.41 -0.05 0.11 -0.04 1.80 2.23 2b0vA1 ARG 84 HG2 0.18 -0.00 -0.61 -0.04 1.67 1.20 2b0vA1 ARG 84 HG3 0.16 0.04 -0.39 -0.04 1.67 1.44 2b0vA1 ARG 84 HD2 -0.17 -0.05 -0.16 -0.04 3.22 2.80 2b0vA1 ARG 84 HD3 -0.10 -0.01 -0.23 -0.04 3.22 2.83 2b0vA1 PHE 85 H 0.49 0.74 0.42 -0.55 8.34 9.43 2b0vA1 PHE 85 HA -0.06 0.11 0.92 -0.75 4.62 4.83 2b0vA1 PHE 85 HB2 0.17 0.05 0.27 -0.04 3.15 3.60 2b0vA1 PHE 85 HB3 -0.13 -0.03 -0.02 -0.04 3.06 2.85 2b0vA1 PHE 85 HD2 0.03 0.11 0.04 -0.04 7.28 7.41 2b0vA1 PHE 85 HE2 0.03 0.02 -0.05 -0.04 7.38 7.34 2b0vA1 PHE 85 HZ 0.02 0.03 -0.05 -0.04 7.32 7.28 2b0vA1 THR 86 H -0.13 0.64 0.42 -0.55 8.28 8.66 2b0vA1 THR 86 HA 0.08 0.27 0.85 -0.75 4.39 4.84 2b0vA1 THR 86 HB 0.16 -0.07 0.11 -0.04 4.32 4.48 2b0vA1 THR 86 HG23 0.05 -0.01 -0.19 -0.04 1.22 1.03 2b0vA1 PHE 87 H 0.27 0.68 0.50 -0.55 8.34 9.23 2b0vA1 PHE 87 HA 0.18 0.10 1.23 -0.75 4.62 5.38 2b0vA1 PHE 87 HB2 0.25 -0.02 0.07 -0.04 3.15 3.41 2b0vA1 PHE 87 HB3 0.25 0.08 0.10 -0.04 3.06 3.45 2b0vA1 PHE 87 HD2 0.14 0.10 -0.12 -0.04 7.28 7.36 2b0vA1 PHE 87 HE2 0.13 0.03 -0.12 -0.04 7.38 7.38 2b0vA1 PHE 87 HZ 0.07 -0.07 -0.15 -0.04 7.32 7.13 2b0vA1 SER 88 H 0.31 0.51 0.36 -0.55 8.46 9.09 2b0vA1 SER 88 HA 0.22 0.39 1.12 -0.75 4.49 5.48 2b0vA1 SER 88 HB2 0.19 -0.02 0.08 -0.04 3.95 4.16 2b0vA1 SER 88 HB3 0.27 -0.05 0.13 -0.04 3.93 4.24 2b0vA1 GLY 89 H 0.31 0.50 0.35 -0.55 8.43 9.04 2b0vA1 GLY 89 HA2 -0.00 0.03 0.44 -0.51 4.01 3.97 2b0vA1 GLY 89 HA3 -0.38 0.12 0.50 -0.51 4.01 3.73 2b0vA1 GLN 90 H -0.17 0.43 0.26 -0.55 8.47 8.44 2b0vA1 GLN 90 HA 0.13 0.17 0.94 -0.75 4.36 4.84 2b0vA1 GLN 90 HB2 -0.02 -0.04 0.01 -0.04 2.15 2.06 2b0vA1 GLN 90 HB3 0.06 0.15 -0.02 -0.04 2.02 2.17 2b0vA1 GLN 90 HG2 0.04 0.03 -0.00 -0.04 2.40 2.44 2b0vA1 GLN 90 HG3 0.00 -0.05 -0.01 -0.04 2.39 2.29 2b0vA1 GLN 90 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 2b0vA1 GLN 90 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.63 2b0vA1 VAL 91 H 0.21 0.17 0.16 -0.55 8.24 8.22 2b0vA1 VAL 91 HA 0.25 0.31 1.02 -0.75 4.13 4.95 2b0vA1 VAL 91 HB 0.35 0.03 0.01 -0.04 2.12 2.47 2b0vA1 VAL 91 HG13 0.16 0.01 -0.19 -0.04 0.97 0.91 2b0vA1 VAL 91 HG23 0.36 -0.00 0.01 -0.04 0.95 1.27 2b0vA1 VAL 92 H 0.16 0.46 0.21 -0.55 8.24 8.52 2b0vA1 VAL 92 HA 0.09 0.22 0.91 -0.75 4.13 4.59 2b0vA1 VAL 92 HB 0.04 0.01 0.06 -0.04 2.12 2.18 2b0vA1 VAL 92 HG13 0.02 0.01 -0.29 -0.04 0.97 0.67 2b0vA1 VAL 92 HG23 0.06 0.02 -0.29 -0.04 0.95 0.69 2b0vA1 SER 93 H 0.17 0.17 0.24 -0.55 8.46 8.49 2b0vA1 SER 93 HA 0.11 0.14 0.19 -0.75 4.49 4.17 2b0vA1 SER 93 HB2 0.04 0.05 0.13 -0.04 3.95 4.13 2b0vA1 SER 93 HB3 0.06 0.11 0.02 -0.04 3.93 4.08 2b0vA1 PHE 94 H 0.11 0.31 0.16 -0.55 8.34 8.36 2b0vA1 PHE 94 HA -0.22 0.29 0.73 -0.75 4.62 4.67 2b0vA1 PHE 94 HB2 -0.30 0.02 -0.12 -0.04 3.15 2.71 2b0vA1 PHE 94 HB3 -0.07 -0.04 0.02 -0.04 3.06 2.92 2b0vA1 PHE 94 HD2 -0.41 0.02 -0.18 -0.04 7.28 6.66 2b0vA1 PHE 94 HE2 -0.04 0.10 -0.05 -0.04 7.38 7.35 2b0vA1 PHE 94 HZ 0.01 0.03 -0.04 -0.04 7.32 7.28 2b0vA1 ASP 95 H -0.49 0.57 0.17 -0.55 8.40 8.11 2b0vA1 ASP 95 HA -0.48 0.20 0.79 -0.75 4.63 4.38 2b0vA1 ASP 95 HB2 -0.16 0.05 -0.03 -0.04 2.71 2.53 2b0vA1 ASP 95 HB3 -0.19 0.02 0.15 -0.04 2.70 2.64 2b0vA1 PRO 96 HA -0.38 0.16 0.34 -0.51 4.44 4.05 2b0vA1 PRO 96 HB2 -0.07 0.05 0.00 -0.04 2.28 2.22 2b0vA1 PRO 96 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 2b0vA1 PRO 96 HG2 -0.13 0.02 0.05 -0.04 2.03 1.93 2b0vA1 PRO 96 HG3 -0.09 0.05 0.06 -0.04 2.03 2.01 2b0vA1 PRO 96 HD2 -0.30 0.08 0.20 -0.04 3.68 3.62 2b0vA1 PRO 96 HD3 -0.61 0.16 0.05 -0.04 3.65 3.22 2b0vA1 ASP 97 H -0.19 -0.02 -0.43 -0.55 8.40 7.21 2b0vA1 ASP 97 HA -0.06 0.21 0.64 -0.75 4.63 4.67 2b0vA1 ASP 97 HB2 -0.08 -0.04 -0.01 -0.04 2.71 2.54 2b0vA1 ASP 97 HB3 -0.05 0.00 0.04 -0.04 2.70 2.66 2b0vA1 ARG 98 H -0.14 0.25 -0.16 -0.55 8.46 7.86 2b0vA1 ARG 98 HA -0.04 -0.06 0.47 -0.75 4.34 3.96 2b0vA1 ARG 98 HB2 -0.06 0.14 0.15 -0.04 1.90 2.09 2b0vA1 ARG 98 HB3 -0.01 0.06 -0.00 -0.04 1.80 1.81 2b0vA1 ARG 98 HG2 -0.04 -0.03 0.03 -0.04 1.67 1.58 2b0vA1 ARG 98 HG3 -0.10 -0.11 0.08 -0.04 1.67 1.49 2b0vA1 ARG 98 HD2 -0.06 0.24 0.12 -0.04 3.22 3.48 2b0vA1 ARG 98 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 2b0vA1 LYS 99 H -0.01 0.01 0.17 -0.55 8.42 8.03 2b0vA1 LYS 99 HA 0.00 0.00 0.52 -0.75 4.32 4.09 2b0vA1 LYS 99 HB2 -0.00 0.00 0.16 -0.04 1.87 1.98 2b0vA1 LYS 99 HB3 0.00 0.00 -0.02 -0.04 1.79 1.73 2b0vA1 LYS 99 HG2 0.00 -0.07 0.01 -0.04 1.46 1.36 2b0vA1 LYS 99 HG3 0.01 0.12 0.03 -0.04 1.46 1.58 2b0vA1 LYS 99 HD2 0.00 -0.03 0.02 -0.04 1.69 1.65 2b0vA1 LYS 99 HD3 -0.00 0.10 -0.01 -0.04 1.68 1.73 2b0vA1 LYS 99 HE2 -0.01 -0.04 0.04 -0.04 2.99 2.95 2b0vA1 LYS 99 HE3 -0.00 -0.06 0.02 -0.04 2.99 2.91 2b0vA1 LEU 100 H 0.02 0.14 0.14 -0.55 8.37 8.13 2b0vA1 LEU 100 HA 0.03 0.30 0.72 -0.75 4.35 4.65 2b0vA1 LEU 100 HB2 0.03 -0.00 0.00 -0.04 1.64 1.63 2b0vA1 LEU 100 HB3 0.03 0.06 0.01 -0.04 1.64 1.70 2b0vA1 LEU 100 HG 0.05 0.00 -0.06 -0.04 1.64 1.59 2b0vA1 LEU 100 HD13 0.07 0.05 -0.11 -0.04 0.93 0.89 2b0vA1 LEU 100 HD23 0.08 -0.02 -0.59 -0.04 0.89 0.32 2b0vA1 ASP 101 H 0.02 0.49 0.27 -0.55 8.40 8.63 2b0vA1 ASP 101 HA 0.01 -0.05 0.36 -0.75 4.63 4.20 2b0vA1 ASP 101 HB2 0.01 -0.04 0.02 -0.04 2.71 2.65 2b0vA1 ASP 101 HB3 0.01 0.13 -0.04 -0.04 2.70 2.75 2b0vA1 THR 102 H 0.01 0.05 0.19 -0.55 8.28 7.97 2b0vA1 THR 102 HA 0.01 0.08 0.55 -0.75 4.39 4.28 2b0vA1 THR 102 HB 0.00 -0.01 0.12 -0.04 4.32 4.40 2b0vA1 THR 102 HG23 0.01 0.01 0.01 -0.04 1.22 1.20 2b0vA1 GLY 103 H 0.01 0.17 0.13 -0.55 8.43 8.20 2b0vA1 GLY 103 HA2 0.01 0.02 0.31 -0.51 4.01 3.85 2b0vA1 GLY 103 HA3 0.01 0.21 0.67 -0.51 4.01 4.38 2b0vA1 ILE 104 H 0.01 0.49 -0.25 -0.55 8.25 7.95 2b0vA1 ILE 104 HA 0.01 0.07 0.79 -0.75 4.18 4.29 2b0vA1 ILE 104 HB 0.02 0.10 0.06 -0.04 1.89 2.03 2b0vA1 ILE 104 HG12 0.01 0.03 -0.11 -0.04 1.49 1.37 2b0vA1 ILE 104 HG13 0.01 0.00 0.10 -0.04 1.21 1.28 2b0vA1 ILE 104 HG23 0.01 0.04 -0.16 -0.04 0.93 0.78 2b0vA1 ILE 104 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 2b0vA1 VAL 105 H 0.01 0.61 0.38 -0.55 8.24 8.70 2b0vA1 VAL 105 HA 0.02 0.08 0.67 -0.75 4.13 4.15 2b0vA1 VAL 105 HB 0.02 0.00 0.07 -0.04 2.12 2.18 2b0vA1 VAL 105 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.84 2b0vA1 VAL 105 HG23 0.01 0.00 -0.13 -0.04 0.95 0.80 2b0vA1 ARG 106 H 0.03 0.37 0.30 -0.55 8.46 8.60 2b0vA1 ARG 106 HA 0.04 0.13 0.38 -0.75 4.34 4.14 2b0vA1 ARG 106 HB2 0.04 0.03 0.11 -0.04 1.90 2.04 2b0vA1 ARG 106 HB3 0.04 0.19 0.03 -0.04 1.80 2.02 2b0vA1 ARG 106 HG2 0.05 0.00 -0.14 -0.04 1.67 1.54 2b0vA1 ARG 106 HG3 0.07 0.00 -0.21 -0.04 1.67 1.49 2b0vA1 ARG 106 HD2 0.05 0.00 -0.09 -0.04 3.22 3.13 2b0vA1 ARG 106 HD3 0.03 0.02 -0.07 -0.04 3.22 3.17 2b0vA1 ALA 107 H 0.03 0.27 0.21 -0.55 8.40 8.37 2b0vA1 ALA 107 HA -0.02 0.28 1.11 -0.75 4.34 4.95 2b0vA1 ALA 107 HB3 -0.05 0.05 0.14 -0.04 1.41 1.51 2b0vA1 ALA 108 H -0.02 0.66 0.35 -0.55 8.40 8.84 2b0vA1 ALA 108 HA -0.14 0.13 0.72 -0.75 4.34 4.29 2b0vA1 ALA 108 HB3 -0.22 0.01 -0.10 -0.04 1.41 1.05 2b0vA1 TRP 109 H 0.04 0.16 0.15 -0.55 7.97 7.77 2b0vA1 TRP 109 HA 0.01 0.31 0.75 -0.75 4.62 4.93 2b0vA1 TRP 109 HB2 -0.13 -0.01 0.10 -0.04 3.23 3.15 2b0vA1 TRP 109 HB3 -0.06 -0.02 -0.13 -0.04 3.23 2.97 2b0vA1 TRP 109 HD1 -0.12 0.00 -0.01 -0.04 7.22 7.05 2b0vA1 TRP 109 HE1 -0.13 0.03 -0.09 -0.04 10.20 9.97 2b0vA1 TRP 109 HE3 -0.05 -0.05 -0.55 -0.04 7.59 6.89 2b0vA1 TRP 109 HZ2 -0.15 0.00 -0.09 -0.04 7.44 7.17 2b0vA1 TRP 109 HZ3 -0.09 0.04 -0.15 -0.04 7.13 6.89 2b0vA1 TRP 109 HH2 -0.06 -0.04 -0.13 -0.04 7.19 6.92 2b0vA1 PHE 110 H 0.40 0.64 0.37 -0.55 8.34 9.20 2b0vA1 PHE 110 HA 0.11 0.17 1.00 -0.75 4.62 5.15 2b0vA1 PHE 110 HB2 0.06 0.02 0.06 -0.04 3.15 3.26 2b0vA1 PHE 110 HB3 0.06 -0.02 -0.06 -0.04 3.06 3.00 2b0vA1 PHE 110 HD2 -0.01 0.06 -0.08 -0.04 7.28 7.20 2b0vA1 PHE 110 HE2 -0.03 0.04 -0.15 -0.04 7.38 7.18 2b0vA1 PHE 110 HZ -0.02 0.00 -0.17 -0.04 7.32 7.09 2b0vA1 SER 111 H 0.19 0.13 0.18 -0.55 8.46 8.42 2b0vA1 SER 111 HA 0.20 0.34 0.75 -0.75 4.49 5.02 2b0vA1 SER 111 HB2 0.10 0.02 0.18 -0.04 3.95 4.21 2b0vA1 SER 111 HB3 0.09 0.12 0.15 -0.04 3.93 4.25 2b0vA1 ILE 112 H 0.18 0.30 0.23 -0.55 8.25 8.41 2b0vA1 ILE 112 HA 0.10 0.10 0.35 -0.75 4.18 3.97 2b0vA1 ILE 112 HB 0.16 0.07 0.13 -0.04 1.89 2.22 2b0vA1 ILE 112 HG12 -0.05 0.05 -0.03 -0.04 1.49 1.42 2b0vA1 ILE 112 HG13 -0.00 -0.02 -0.09 -0.04 1.21 1.06 2b0vA1 ILE 112 HG23 0.05 0.02 0.02 -0.04 0.93 0.97 2b0vA1 ILE 112 HD13 -0.04 0.00 -0.02 -0.04 0.88 0.78 2b0vA1 ASP 113 H 0.08 0.09 -0.16 -0.55 8.40 7.86 2b0vA1 ASP 113 HA 0.03 0.11 0.38 -0.75 4.63 4.39 2b0vA1 ASP 113 HB2 0.05 -0.05 0.07 -0.04 2.71 2.75 2b0vA1 ASP 113 HB3 0.04 0.07 -0.03 -0.04 2.70 2.73 2b0vA1 GLU 114 H 0.11 0.06 -0.28 -0.55 8.60 7.94 2b0vA1 GLU 114 HA 0.09 0.09 0.35 -0.75 4.29 4.07 2b0vA1 GLU 114 HB2 0.26 0.02 0.10 -0.04 2.09 2.43 2b0vA1 GLU 114 HB3 0.30 0.07 -0.03 -0.04 1.99 2.29 2b0vA1 GLU 114 HG2 0.11 0.07 0.02 -0.04 2.34 2.50 2b0vA1 GLU 114 HG3 0.10 -0.10 0.03 -0.04 2.34 2.33 2b0vA1 ILE 115 H 0.10 0.47 -0.20 -0.55 8.25 8.07 2b0vA1 ILE 115 HA -0.03 0.07 0.35 -0.75 4.18 3.82 2b0vA1 ILE 115 HB 0.00 0.04 0.08 -0.04 1.89 1.97 2b0vA1 ILE 115 HG12 -0.19 -0.00 -0.08 -0.04 1.49 1.17 2b0vA1 ILE 115 HG13 0.10 0.00 -0.13 -0.04 1.21 1.14 2b0vA1 ILE 115 HG23 -0.14 -0.00 -0.16 -0.04 0.93 0.58 2b0vA1 ILE 115 HD13 0.01 -0.02 -0.17 -0.04 0.88 0.66 2b0vA1 ARG 116 H 0.03 0.62 -0.12 -0.55 8.46 8.44 2b0vA1 ARG 116 HA -0.02 0.03 0.32 -0.75 4.34 3.92 2b0vA1 ARG 116 HB2 -0.00 0.07 0.13 -0.04 1.90 2.06 2b0vA1 ARG 116 HB3 -0.03 -0.04 0.04 -0.04 1.80 1.73 2b0vA1 ARG 116 HG2 -0.02 -0.03 -0.00 -0.04 1.67 1.57 2b0vA1 ARG 116 HG3 -0.01 0.12 0.05 -0.04 1.67 1.80 2b0vA1 ARG 116 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.08 2b0vA1 ARG 116 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.13 2b0vA1 ALA 117 H 0.02 0.41 -0.31 -0.55 8.40 7.97 2b0vA1 ALA 117 HA -0.03 0.01 0.32 -0.75 4.34 3.88 2b0vA1 ALA 117 HB3 0.02 -0.00 0.10 -0.04 1.41 1.48 2b0vA1 LYS 118 H -0.00 0.39 -0.61 -0.55 8.42 7.64 2b0vA1 LYS 118 HA -0.03 0.09 0.78 -0.75 4.32 4.40 2b0vA1 LYS 118 HB2 0.02 0.12 0.11 -0.04 1.87 2.07 2b0vA1 LYS 118 HB3 0.01 -0.04 0.14 -0.04 1.79 1.86 2b0vA1 LYS 118 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 2b0vA1 LYS 118 HG3 0.04 -0.00 -0.13 -0.04 1.46 1.32 2b0vA1 LYS 118 HD2 0.03 -0.04 -0.10 -0.04 1.69 1.55 2b0vA1 LYS 118 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.52 2b0vA1 LYS 118 HE2 0.16 -0.04 -0.07 -0.04 2.99 3.00 2b0vA1 LYS 118 HE3 0.05 0.01 -0.04 -0.04 2.99 2.97 2b0vA1 GLN 119 H -0.20 0.34 -0.32 -0.55 8.47 7.75 2b0vA1 GLN 119 HA -1.54 0.01 0.32 -0.75 4.36 2.40 2b0vA1 GLN 119 HB2 -0.24 0.32 0.20 -0.04 2.15 2.39 2b0vA1 GLN 119 HB3 -0.22 -0.07 0.02 -0.04 2.02 1.71 2b0vA1 GLN 119 HG2 -0.21 -0.05 -0.05 -0.04 2.40 2.05 2b0vA1 GLN 119 HG3 -0.50 -0.01 0.04 -0.04 2.39 1.88 2b0vA1 GLN 119 HE21 -0.07 -0.05 -0.02 -0.04 6.97 6.79 2b0vA1 GLN 119 HE22 -0.10 -0.01 -0.02 -0.04 7.69 7.53 2b0vA1 ALA 120 H -0.15 0.05 -0.29 -0.55 8.40 7.46 2b0vA1 ALA 120 HA -0.11 0.05 0.15 -0.75 4.34 3.68 2b0vA1 ALA 120 HB3 -0.06 -0.02 0.07 -0.04 1.41 1.36 2b0vA1 HIS 122 HA -0.12 -0.09 0.43 -0.75 4.63 4.09 2b0vA1 HIS 122 HB2 -0.10 0.11 -0.00 -0.04 3.26 3.23 2b0vA1 HIS 122 HB3 -0.13 -0.14 0.03 -0.04 3.20 2.92 2b0vA1 HIS 122 HD2 -0.14 0.06 0.01 -0.04 6.97 6.85 2b0vA1 HIS 122 HE1 -0.13 -0.08 -0.16 -0.04 7.75 7.34 2b0vA1 ARG 123 H -0.07 0.61 0.32 -0.55 8.46 8.77 2b0vA1 ARG 123 HA -0.01 0.08 0.43 -0.75 4.34 4.09 2b0vA1 ARG 123 HB2 -0.05 0.02 0.00 -0.04 1.90 1.83 2b0vA1 ARG 123 HB3 -0.08 -0.08 0.14 -0.04 1.80 1.74 2b0vA1 ARG 123 HG2 -0.03 -0.08 -0.11 -0.04 1.67 1.41 2b0vA1 ARG 123 HG3 -0.00 -0.00 -0.10 -0.04 1.67 1.52 2b0vA1 ARG 123 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.21 2b0vA1 ARG 123 HD3 -0.02 0.02 -0.08 -0.04 3.22 3.10 2b0vA1 THR 124 H -0.08 0.13 0.00 -0.55 8.28 7.78 2b0vA1 THR 124 HA -0.02 0.28 0.69 -0.75 4.39 4.59 2b0vA1 THR 124 HB -0.12 0.03 0.10 -0.04 4.32 4.28 2b0vA1 THR 124 HG23 0.09 0.02 -0.23 -0.04 1.22 1.06 2b0vA1 PRO 125 HA -0.10 0.20 0.50 -0.51 4.44 4.53 2b0vA1 PRO 125 HB2 -0.24 -0.02 -0.01 -0.04 2.28 1.97 2b0vA1 PRO 125 HB3 -0.12 0.08 0.10 -0.04 2.02 2.04 2b0vA1 PRO 125 HG2 -0.07 0.03 0.07 -0.04 2.03 2.02 2b0vA1 PRO 125 HG3 -0.06 0.13 0.06 -0.04 2.03 2.11 2b0vA1 PRO 125 HD2 -0.21 0.04 0.16 -0.04 3.68 3.63 2b0vA1 PRO 125 HD3 -0.04 0.21 0.19 -0.04 3.65 3.98 2b0vA1 LEU 126 H -0.45 0.04 -0.47 -0.55 8.37 6.95 2b0vA1 LEU 126 HA -0.51 0.00 0.35 -0.75 4.35 3.43 2b0vA1 LEU 126 HB2 -0.59 0.02 -0.12 -0.04 1.64 0.91 2b0vA1 LEU 126 HB3 -0.74 0.00 -0.06 -0.04 1.64 0.80 2b0vA1 LEU 126 HG -1.54 0.00 -0.09 -0.04 1.64 -0.03 2b0vA1 LEU 126 HD13 -1.60 0.00 -0.14 -0.04 0.93 -0.85 2b0vA1 LEU 126 HD23 -0.80 0.01 -0.18 -0.04 0.89 -0.13 2b0vA1 VAL 127 H -0.25 0.42 -0.37 -0.55 8.24 7.49 2b0vA1 VAL 127 HA -0.29 -0.02 0.20 -0.75 4.13 3.27 2b0vA1 VAL 127 HB -0.33 0.22 0.09 -0.04 2.12 2.06 2b0vA1 VAL 127 HG13 -0.58 -0.00 -0.04 -0.04 0.97 0.31 2b0vA1 VAL 127 HG23 -0.23 -0.01 0.16 -0.04 0.95 0.83 2b0vA1 GLN 129 HA -0.10 -0.03 0.28 -0.75 4.36 3.76 2b0vA1 GLN 129 HB2 -0.19 0.13 0.05 -0.04 2.15 2.09 2b0vA1 GLN 129 HB3 -0.41 -0.10 -0.01 -0.04 2.02 1.46 2b0vA1 GLN 129 HG2 -0.04 0.02 -0.08 -0.04 2.40 2.26 2b0vA1 GLN 129 HG3 0.01 -0.05 -0.19 -0.04 2.39 2.12 2b0vA1 GLN 129 HE21 -0.03 0.02 0.01 -0.04 6.97 6.93 2b0vA1 GLN 129 HE22 -0.07 0.04 0.01 -0.04 7.69 7.62 2b0vA1 CYS 130 H -0.35 0.79 -0.42 -0.55 8.50 7.98 2b0vA1 CYS 130 HA -0.10 0.00 0.32 -0.75 4.58 4.05 2b0vA1 CYS 130 HB2 -0.25 0.00 0.04 -0.04 2.97 2.71 2b0vA1 CYS 130 HB3 -0.12 0.00 -0.08 -0.04 2.97 2.73 2b0vA1 ILE 131 H -0.18 0.43 0.09 -0.55 8.25 8.04 2b0vA1 ILE 131 HA -0.05 0.05 0.48 -0.75 4.18 3.91 2b0vA1 ILE 131 HB -0.23 0.07 0.02 -0.04 1.89 1.71 2b0vA1 ILE 131 HG12 -0.77 -0.06 -0.03 -0.04 1.49 0.60 2b0vA1 ILE 131 HG13 -0.33 0.02 0.03 -0.04 1.21 0.89 2b0vA1 ILE 131 HG23 -0.35 -0.01 -0.18 -0.04 0.93 0.35 2b0vA1 ILE 131 HD13 -0.46 0.02 -0.06 -0.04 0.88 0.34 2b0vA1 GLU 132 H -0.05 0.17 -0.24 -0.55 8.60 7.93 2b0vA1 GLU 132 HA 0.04 0.03 0.38 -0.75 4.29 4.00 2b0vA1 GLU 132 HB2 -0.01 0.13 0.13 -0.04 2.09 2.31 2b0vA1 GLU 132 HB3 0.01 0.01 0.01 -0.04 1.99 1.97 2b0vA1 GLU 132 HG2 -0.04 -0.01 -0.01 -0.04 2.34 2.24 2b0vA1 GLU 132 HG3 -0.06 -0.05 -0.02 -0.04 2.34 2.17 2b0vA1 ASP 133 H 0.07 0.57 -0.17 -0.55 8.40 8.33 2b0vA1 ASP 133 HA 0.09 0.03 0.32 -0.75 4.63 4.31 2b0vA1 ASP 133 HB2 0.19 0.03 0.09 -0.04 2.71 2.98 2b0vA1 ASP 133 HB3 0.16 0.06 0.02 -0.04 2.70 2.90 2b0vA1 TYR 134 H 0.23 0.43 -0.21 -0.55 8.29 8.19 2b0vA1 TYR 134 HA 0.06 0.12 0.42 -0.75 4.56 4.40 2b0vA1 TYR 134 HB2 0.10 -0.02 0.10 -0.04 3.06 3.20 2b0vA1 TYR 134 HB3 0.11 0.10 0.19 -0.04 2.98 3.34 2b0vA1 TYR 134 HD2 0.22 0.03 -0.06 -0.04 7.15 7.30 2b0vA1 TYR 134 HE2 0.12 -0.04 -0.06 -0.04 6.85 6.83 2b0vA1 HIS 135 H 0.27 0.62 -0.15 -0.55 8.41 8.61 2b0vA1 HIS 135 HA -0.10 -0.01 0.40 -0.75 4.63 4.17 2b0vA1 HIS 135 HB2 0.16 0.00 0.08 -0.04 3.26 3.47 2b0vA1 HIS 135 HB3 0.05 0.10 0.09 -0.04 3.20 3.40 2b0vA1 HIS 135 HD2 0.01 0.03 -0.16 -0.04 6.97 6.81 2b0vA1 HIS 135 HE1 0.06 -0.04 0.00 -0.04 7.75 7.73 2b0vA1 ALA 136 H 0.08 0.48 -0.25 -0.55 8.40 8.17 2b0vA1 ALA 136 HA 0.01 0.04 0.51 -0.75 4.34 4.14 2b0vA1 ALA 136 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 2b0vA1 GLY 137 H -0.16 0.42 -0.66 -0.55 8.43 7.48 2b0vA1 GLY 137 HA2 -0.20 0.02 0.23 -0.51 4.01 3.56 2b0vA1 GLY 137 HA3 -0.12 0.06 0.40 -0.51 4.01 3.83 2b0vA1 LYS 138 H -0.07 0.42 -0.11 -0.55 8.42 8.11 2b0vA1 LYS 138 HA -0.28 0.00 0.66 -0.75 4.32 3.95 2b0vA1 LYS 138 HB2 0.06 0.00 0.02 -0.04 1.87 1.90 2b0vA1 LYS 138 HB3 0.07 0.00 0.03 -0.04 1.79 1.86 2b0vA1 LYS 138 HG2 0.03 0.07 -0.03 -0.04 1.46 1.48 2b0vA1 LYS 138 HG3 0.10 0.00 0.02 -0.04 1.46 1.54 2b0vA1 LYS 138 HD2 0.13 -0.04 -0.01 -0.04 1.69 1.73 2b0vA1 LYS 138 HD3 -0.04 0.08 -0.17 -0.04 1.68 1.51 2b0vA1 LYS 138 HE2 0.03 0.06 -0.04 -0.04 2.99 2.99 2b0vA1 LYS 138 HE3 0.07 -0.06 -0.02 -0.04 2.99 2.95 2b0vA1 ARG 139 H -0.58 0.34 0.22 -0.55 8.46 7.88 2b0vA1 ARG 139 HA -0.11 0.16 0.82 -0.75 4.34 4.46 2b0vA1 ARG 139 HB2 -0.15 -0.00 0.07 -0.04 1.90 1.78 2b0vA1 ARG 139 HB3 -0.05 -0.05 -0.03 -0.04 1.80 1.63 2b0vA1 ARG 139 HG2 -0.15 -0.02 -0.71 -0.04 1.67 0.75 2b0vA1 ARG 139 HG3 -0.10 -0.01 -0.11 -0.04 1.67 1.41 2b0vA1 ARG 139 HD2 0.03 -0.07 -0.07 -0.04 3.22 3.07 2b0vA1 ARG 139 HD3 0.04 0.12 -0.10 -0.04 3.22 3.24 2b0vA1 TYR 140 H 0.07 0.70 0.33 -0.55 8.29 8.85 2b0vA1 TYR 140 HA 0.03 0.20 0.92 -0.75 4.56 4.95 2b0vA1 TYR 140 HB2 0.02 -0.07 -0.00 -0.04 3.06 2.96 2b0vA1 TYR 140 HB3 0.02 0.01 0.07 -0.04 2.98 3.05 2b0vA1 TYR 140 HD2 -0.00 0.02 -0.22 -0.04 7.15 6.91 2b0vA1 TYR 140 HE2 -0.02 0.10 -0.11 -0.04 6.85 6.78 2b0vA1 PRO 141 HA 0.10 0.13 0.54 -0.51 4.44 4.70 2b0vA1 PRO 141 HB2 0.09 -0.08 0.02 -0.04 2.28 2.27 2b0vA1 PRO 141 HB3 0.07 0.06 0.12 -0.04 2.02 2.23 2b0vA1 PRO 141 HG2 0.08 0.07 0.09 -0.04 2.03 2.23 2b0vA1 PRO 141 HG3 0.07 0.10 0.09 -0.04 2.03 2.25 2b0vA1 PRO 141 HD2 0.16 0.09 0.21 -0.04 3.68 4.10 2b0vA1 PRO 141 HD3 0.16 0.23 0.27 -0.04 3.65 4.27 2b0vA1 LEU 142 H 0.11 0.30 0.23 -0.55 8.37 8.46 2b0vA1 LEU 142 HA 0.23 0.05 0.42 -0.75 4.35 4.29 2b0vA1 LEU 142 HB2 0.07 0.03 0.06 -0.04 1.64 1.76 2b0vA1 LEU 142 HB3 0.09 -0.03 -0.01 -0.04 1.64 1.65 2b0vA1 LEU 142 HG 0.13 0.15 -0.12 -0.04 1.64 1.75 2b0vA1 LEU 142 HD13 0.01 -0.00 -0.23 -0.04 0.93 0.67 2b0vA1 LEU 142 HD23 0.27 -0.03 -0.26 -0.04 0.89 0.83 2b0vA1 ASP 143 H 0.08 0.07 -0.28 -0.55 8.40 7.72 2b0vA1 ASP 143 HA 0.06 0.26 0.47 -0.75 4.63 4.66 2b0vA1 ASP 143 HB2 0.03 0.06 0.11 -0.04 2.71 2.87 2b0vA1 ASP 143 HB3 0.04 -0.03 0.05 -0.04 2.70 2.71 2b0vA1 ILE 144 H 0.10 0.35 -0.53 -0.55 8.25 7.62 2b0vA1 ILE 144 HA 0.06 0.07 0.56 -0.75 4.18 4.12 2b0vA1 ILE 144 HB 0.11 0.04 0.01 -0.04 1.89 2.01 2b0vA1 ILE 144 HG12 0.05 -0.01 0.05 -0.04 1.49 1.53 2b0vA1 ILE 144 HG13 0.09 -0.02 0.04 -0.04 1.21 1.27 2b0vA1 ILE 144 HG23 0.06 -0.02 -0.13 -0.04 0.93 0.79 2b0vA1 ILE 144 HD13 0.05 -0.00 -0.02 -0.04 0.88 0.87 2b0vA1 LEU 145 H 0.11 0.45 -0.11 -0.55 8.37 8.27 2b0vA1 LEU 145 HA 0.10 0.00 0.49 -0.75 4.35 4.19 2b0vA1 LEU 145 HB2 0.12 0.21 0.18 -0.04 1.64 2.11 2b0vA1 LEU 145 HB3 0.07 0.00 -0.08 -0.04 1.64 1.58 2b0vA1 LEU 145 HG 0.20 0.00 -0.07 -0.04 1.64 1.73 2b0vA1 LEU 145 HD13 0.27 0.03 -0.01 -0.04 0.93 1.17 2b0vA1 LEU 145 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 2b0vA1 GLN 146 H 0.08 0.26 0.13 -0.55 8.47 8.40 2b0vA1 GLN 146 HA -0.01 0.16 0.86 -0.75 4.36 4.61 2b0vA1 GLN 146 HB2 0.02 0.10 -0.05 -0.04 2.15 2.18 2b0vA1 GLN 146 HB3 0.09 -0.01 0.12 -0.04 2.02 2.17 2b0vA1 GLN 146 HG2 -0.13 -0.00 -0.07 -0.04 2.40 2.16 2b0vA1 GLN 146 HG3 -0.55 -0.01 -0.38 -0.04 2.39 1.41 2b0vA1 GLN 146 HE21 -0.16 -0.04 0.06 -0.04 6.97 6.79 2b0vA1 GLN 146 HE22 -0.40 0.28 0.02 -0.04 7.69 7.55 2b0vA1 TYR 147 H 0.03 0.19 0.09 -0.55 8.29 8.06 2b0vA1 TYR 147 HA 0.01 0.16 0.73 -0.75 4.56 4.71 2b0vA1 TYR 147 HB2 -0.04 -0.10 -0.00 -0.04 3.06 2.88 2b0vA1 TYR 147 HB3 -0.07 0.03 0.07 -0.04 2.98 2.96 2b0vA1 TYR 147 HD2 -0.01 0.02 -0.06 -0.04 7.15 7.05 2b0vA1 TYR 147 HE2 0.00 0.07 -0.16 -0.04 6.85 6.73 2b0vA1 TYR 148 H -0.19 0.27 0.12 -0.55 8.29 7.93 2b0vA1 TYR 148 HA -0.24 0.13 0.87 -0.75 4.56 4.57 2b0vA1 TYR 148 HB2 -0.16 0.04 0.16 -0.04 3.06 3.06 2b0vA1 TYR 148 HB3 -0.15 -0.04 0.02 -0.04 2.98 2.77 2b0vA1 TYR 148 HD2 -0.05 -0.01 -0.06 -0.04 7.15 6.99 2b0vA1 TYR 148 HE2 -0.01 0.03 -0.06 -0.04 6.85 6.77 2b0vA1 ASP 149 H -0.25 0.17 0.07 -0.55 8.40 7.85 2b0vA1 ASP 149 HA -0.45 0.14 0.35 -0.75 4.63 3.91 2b0vA1 ASP 149 HB2 -0.01 0.08 0.04 -0.04 2.71 2.77 2b0vA1 ASP 149 HB3 -0.03 -0.00 -0.00 -0.04 2.70 2.62 2b0vA1 GLY 150 H -0.05 -0.03 -0.21 -0.55 8.43 7.60 2b0vA1 GLY 150 HA2 -0.02 0.05 0.19 -0.51 4.01 3.71 2b0vA1 GLY 150 HA3 -0.03 0.19 0.56 -0.51 4.01 4.22 2b0vA1 SER 151 H -0.01 -0.10 -0.11 -0.55 8.46 7.69 2b0vA1 SER 151 HA -0.00 0.15 0.02 -0.75 4.49 3.90 2b0vA1 SER 151 HB2 0.00 -0.02 0.05 -0.04 3.95 3.95 2b0vA1 SER 151 HB3 0.00 0.07 0.04 -0.04 3.93 3.99