============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 16 1.000 -2.787 5.138 -1.619 -99.200 -91.000 TYR 22 0.840 5.509 -1.988 -9.709 -99.200 -91.000 PHE 28 1.000 0.602 -7.912 2.759 -99.200 -91.000 TYR 33 0.840 11.427 -9.582 7.923 -99.200 -91.000 HIS 41 0.900 15.991 4.825 0.077 -99.200 -91.000 TRP 56 1.040 -1.973 0.029 1.787 -99.200 -91.000 TRP6 56 1.020 -0.887 -1.977 1.159 -99.200 -91.000 PHE 57 1.000 3.549 -2.633 3.732 -99.200 -91.000 HIS 60 0.900 -3.285 -4.282 2.557 -99.200 -91.000 TYR 62 0.840 -4.380 -13.824 9.955 -99.200 -91.000 TYR 73 0.840 6.017 -18.408 15.895 -99.200 -91.000 HIS 76 0.900 5.507 -27.892 23.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vndA12 ALA 1 HA -0.01 0.10 0.19 -0.75 4.34 3.87 1vndA12 ALA 1 HB3 -0.01 -0.01 -0.00 -0.04 1.41 1.35 1vndA12 SER 2 H -0.00 -0.01 0.08 -0.55 8.46 7.98 1vndA12 SER 2 HA -0.00 0.00 0.61 -0.75 4.49 4.34 1vndA12 SER 2 HB2 -0.00 0.02 -0.03 -0.04 3.95 3.89 1vndA12 SER 2 HB3 -0.00 0.00 0.04 -0.04 3.93 3.93 1vndA12 ASP 3 H -0.00 0.09 0.03 -0.55 8.40 7.97 1vndA12 ASP 3 HA -0.00 0.06 0.50 -0.75 4.63 4.43 1vndA12 ASP 3 HB2 -0.00 0.08 -0.12 -0.04 2.71 2.63 1vndA12 ASP 3 HB3 -0.00 -0.02 0.06 -0.04 2.70 2.70 1vndA12 GLY 4 H -0.00 0.32 -0.02 -0.55 8.43 8.18 1vndA12 GLY 4 HA2 -0.00 0.06 0.28 -0.51 4.01 3.84 1vndA12 GLY 4 HA3 -0.01 0.09 0.38 -0.51 4.01 3.97 1vndA12 LEU 5 H -0.01 0.20 0.03 -0.55 8.37 8.05 1vndA12 LEU 5 HA -0.01 0.15 0.77 -0.75 4.35 4.51 1vndA12 LEU 5 HB2 -0.01 0.03 0.05 -0.04 1.64 1.68 1vndA12 LEU 5 HB3 -0.01 0.01 0.04 -0.04 1.64 1.64 1vndA12 LEU 5 HG -0.00 -0.06 -0.16 -0.04 1.64 1.37 1vndA12 LEU 5 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 1vndA12 LEU 5 HD23 -0.00 0.05 -0.06 -0.04 0.89 0.83 1vndA12 PRO 6 HA -0.02 0.07 0.66 -0.51 4.44 4.64 1vndA12 PRO 6 HB2 -0.02 0.08 0.10 -0.04 2.28 2.40 1vndA12 PRO 6 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 1vndA12 PRO 6 HG2 -0.01 0.08 0.16 -0.04 2.03 2.22 1vndA12 PRO 6 HG3 -0.01 0.05 0.09 -0.04 2.03 2.11 1vndA12 PRO 6 HD2 -0.01 -0.10 0.21 -0.04 3.68 3.74 1vndA12 PRO 6 HD3 -0.01 0.15 0.10 -0.04 3.65 3.84 1vndA12 ASN 7 H -0.02 0.15 -0.17 -0.55 8.53 7.95 1vndA12 ASN 7 HA -0.01 0.27 0.36 -0.75 4.76 4.62 1vndA12 ASN 7 HB2 -0.01 -0.19 -0.10 -0.04 2.88 2.54 1vndA12 ASN 7 HB3 -0.01 -0.01 -0.18 -0.04 2.79 2.55 1vndA12 ASN 7 HD21 -0.00 -0.10 -0.27 -0.04 7.03 6.62 1vndA12 ASN 7 HD22 -0.00 0.06 -0.40 -0.04 7.74 7.36 1vndA12 LYS 8 H -0.01 -0.15 0.02 -0.55 8.42 7.73 1vndA12 LYS 8 HA -0.02 0.16 0.75 -0.75 4.32 4.46 1vndA12 LYS 8 HB2 -0.01 0.16 -0.13 -0.04 1.87 1.85 1vndA12 LYS 8 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.79 1vndA12 LYS 8 HG2 -0.00 0.02 -0.01 -0.04 1.46 1.43 1vndA12 LYS 8 HG3 -0.00 -0.02 -0.15 -0.04 1.46 1.25 1vndA12 LYS 8 HD2 0.00 0.04 0.03 -0.04 1.69 1.72 1vndA12 LYS 8 HD3 -0.01 -0.02 0.10 -0.04 1.68 1.71 1vndA12 LYS 8 HE2 -0.01 0.05 0.04 -0.04 2.99 3.03 1vndA12 LYS 8 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1vndA12 LYS 9 H -0.00 0.22 0.04 -0.55 8.42 8.13 1vndA12 LYS 9 HA 0.00 0.05 0.73 -0.75 4.32 4.34 1vndA12 LYS 9 HB2 0.00 0.11 -0.18 -0.04 1.87 1.77 1vndA12 LYS 9 HB3 0.00 0.04 0.15 -0.04 1.79 1.95 1vndA12 LYS 9 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 1vndA12 LYS 9 HG3 0.01 -0.00 0.06 -0.04 1.46 1.48 1vndA12 LYS 9 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1vndA12 LYS 9 HD3 0.01 -0.07 0.07 -0.04 1.68 1.65 1vndA12 LYS 9 HE2 0.01 0.14 0.05 -0.04 2.99 3.15 1vndA12 LYS 9 HE3 0.01 0.07 -0.06 -0.04 2.99 2.97 1vndA12 ARG 10 H -0.00 -0.33 0.13 -0.55 8.46 7.71 1vndA12 ARG 10 HA 0.00 0.21 0.63 -0.75 4.34 4.43 1vndA12 ARG 10 HB2 -0.00 0.13 -0.06 -0.04 1.90 1.93 1vndA12 ARG 10 HB3 -0.00 -0.14 -0.08 -0.04 1.80 1.54 1vndA12 ARG 10 HG2 -0.00 -0.02 0.12 -0.04 1.67 1.73 1vndA12 ARG 10 HG3 -0.00 0.16 0.12 -0.04 1.67 1.91 1vndA12 ARG 10 HD2 -0.00 -0.04 -0.10 -0.04 3.22 3.04 1vndA12 ARG 10 HD3 -0.00 -0.02 -0.25 -0.04 3.22 2.91 1vndA12 LYS 11 H -0.00 -0.11 0.08 -0.55 8.42 7.83 1vndA12 LYS 11 HA 0.00 0.23 0.58 -0.75 4.32 4.38 1vndA12 LYS 11 HB2 -0.01 -0.01 0.00 -0.04 1.87 1.82 1vndA12 LYS 11 HB3 -0.00 0.06 0.16 -0.04 1.79 1.97 1vndA12 LYS 11 HG2 -0.00 0.07 0.05 -0.04 1.46 1.54 1vndA12 LYS 11 HG3 -0.00 -0.09 -0.26 -0.04 1.46 1.07 1vndA12 LYS 11 HD2 -0.00 0.08 0.07 -0.04 1.69 1.79 1vndA12 LYS 11 HD3 -0.00 -0.02 0.06 -0.04 1.68 1.68 1vndA12 LYS 11 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.94 1vndA12 LYS 11 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 1vndA12 ARG 12 H -0.00 -0.29 -0.08 -0.55 8.46 7.53 1vndA12 ARG 12 HA 0.00 0.10 0.27 -0.75 4.34 3.96 1vndA12 ARG 12 HB2 0.01 -0.04 -0.11 -0.04 1.90 1.72 1vndA12 ARG 12 HB3 0.01 0.07 -0.00 -0.04 1.80 1.84 1vndA12 ARG 12 HG2 0.02 0.11 -0.09 -0.04 1.67 1.67 1vndA12 ARG 12 HG3 0.01 0.00 0.06 -0.04 1.67 1.71 1vndA12 ARG 12 HD2 0.03 -0.07 -0.00 -0.04 3.22 3.13 1vndA12 ARG 12 HD3 0.02 0.02 -0.04 -0.04 3.22 3.17 1vndA12 ARG 13 H -0.02 0.10 -0.06 -0.55 8.46 7.93 1vndA12 ARG 13 HA -0.04 0.17 0.66 -0.75 4.34 4.38 1vndA12 ARG 13 HB2 -0.05 0.14 -0.11 -0.04 1.90 1.84 1vndA12 ARG 13 HB3 -0.07 -0.05 0.04 -0.04 1.80 1.68 1vndA12 ARG 13 HG2 -0.02 -0.25 -0.33 -0.04 1.67 1.02 1vndA12 ARG 13 HG3 -0.03 0.02 -0.09 -0.04 1.67 1.53 1vndA12 ARG 13 HD2 -0.02 0.17 -0.31 -0.04 3.22 3.02 1vndA12 ARG 13 HD3 -0.02 0.15 -0.05 -0.04 3.22 3.26 1vndA12 VAL 14 H -0.14 0.22 0.11 -0.55 8.24 7.88 1vndA12 VAL 14 HA -0.20 0.18 0.44 -0.75 4.13 3.80 1vndA12 VAL 14 HB -0.15 -0.02 0.11 -0.04 2.12 2.02 1vndA12 VAL 14 HG13 -0.04 0.01 0.05 -0.04 0.97 0.95 1vndA12 VAL 14 HG23 0.01 0.03 -0.04 -0.04 0.95 0.91 1vndA12 LEU 15 H -0.26 0.12 -0.40 -0.55 8.37 7.29 1vndA12 LEU 15 HA -0.37 0.04 0.48 -0.75 4.35 3.75 1vndA12 LEU 15 HB2 -0.10 0.04 0.02 -0.04 1.64 1.56 1vndA12 LEU 15 HB3 -0.12 -0.06 0.04 -0.04 1.64 1.45 1vndA12 LEU 15 HG -0.06 -0.01 0.02 -0.04 1.64 1.55 1vndA12 LEU 15 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 1vndA12 LEU 15 HD23 -0.07 -0.04 -0.01 -0.04 0.89 0.73 1vndA12 PHE 16 H -0.28 0.17 0.26 -0.55 8.34 7.94 1vndA12 PHE 16 HA -0.01 0.08 0.71 -0.75 4.62 4.64 1vndA12 PHE 16 HB2 0.00 -0.00 0.05 -0.04 3.15 3.16 1vndA12 PHE 16 HB3 -0.03 -0.06 0.07 -0.04 3.06 3.00 1vndA12 PHE 16 HD2 0.00 -0.02 -0.10 -0.04 7.28 7.12 1vndA12 PHE 16 HE2 0.06 -0.04 -0.06 -0.04 7.38 7.30 1vndA12 PHE 16 HZ 0.07 -0.05 -0.02 -0.04 7.32 7.28 1vndA12 THR 17 H 0.14 0.08 0.21 -0.55 8.28 8.17 1vndA12 THR 17 HA 0.07 0.24 0.63 -0.75 4.39 4.57 1vndA12 THR 17 HB 0.03 -0.03 0.23 -0.04 4.32 4.50 1vndA12 THR 17 HG23 0.03 -0.02 0.06 -0.04 1.22 1.25 1vndA12 LYS 18 H 0.02 0.24 0.16 -0.55 8.42 8.29 1vndA12 LYS 18 HA 0.03 0.10 0.31 -0.75 4.32 4.00 1vndA12 LYS 18 HB2 -0.01 0.06 0.12 -0.04 1.87 2.00 1vndA12 LYS 18 HB3 0.01 0.04 0.10 -0.04 1.79 1.91 1vndA12 LYS 18 HG2 -0.02 0.06 0.04 -0.04 1.46 1.50 1vndA12 LYS 18 HG3 -0.01 -0.04 0.10 -0.04 1.46 1.47 1vndA12 LYS 18 HD2 -0.04 0.04 -0.03 -0.04 1.69 1.62 1vndA12 LYS 18 HD3 -0.04 -0.03 -0.22 -0.04 1.68 1.35 1vndA12 LYS 18 HE2 -0.11 -0.02 -0.07 -0.04 2.99 2.74 1vndA12 LYS 18 HE3 -0.08 0.03 -0.02 -0.04 2.99 2.88 1vndA12 ALA 19 H 0.02 0.08 -0.17 -0.55 8.40 7.77 1vndA12 ALA 19 HA 0.04 0.15 0.63 -0.75 4.34 4.41 1vndA12 ALA 19 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 1vndA12 GLN 20 H 0.00 0.13 -0.10 -0.55 8.47 7.95 1vndA12 GLN 20 HA -0.13 0.13 0.35 -0.75 4.36 3.96 1vndA12 GLN 20 HB2 0.00 0.05 0.16 -0.04 2.15 2.32 1vndA12 GLN 20 HB3 -0.20 0.07 0.01 -0.04 2.02 1.85 1vndA12 GLN 20 HG2 0.05 -0.16 0.08 -0.04 2.40 2.33 1vndA12 GLN 20 HG3 0.20 0.03 0.11 -0.04 2.39 2.69 1vndA12 GLN 20 HE21 0.04 -0.12 0.04 -0.04 6.97 6.89 1vndA12 GLN 20 HE22 0.03 0.59 0.05 -0.04 7.69 8.31 1vndA12 THR 21 H -0.07 0.28 -0.02 -0.55 8.28 7.92 1vndA12 THR 21 HA -0.33 0.09 0.38 -0.75 4.39 3.77 1vndA12 THR 21 HB -0.02 0.03 0.03 -0.04 4.32 4.32 1vndA12 THR 21 HG23 0.02 0.01 -0.04 -0.04 1.22 1.18 1vndA12 TYR 22 H 0.06 0.13 -0.42 -0.55 8.29 7.51 1vndA12 TYR 22 HA -0.05 0.06 0.36 -0.75 4.56 4.17 1vndA12 TYR 22 HB2 -0.04 0.15 0.16 -0.04 3.06 3.29 1vndA12 TYR 22 HB3 -0.06 0.07 0.12 -0.04 2.98 3.07 1vndA12 TYR 22 HD2 -0.03 0.01 -0.00 -0.04 7.15 7.09 1vndA12 TYR 22 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.78 1vndA12 GLU 23 H -0.06 0.34 -0.19 -0.55 8.60 8.14 1vndA12 GLU 23 HA -0.27 0.05 0.43 -0.75 4.29 3.74 1vndA12 GLU 23 HB2 -0.11 0.08 0.12 -0.04 2.09 2.14 1vndA12 GLU 23 HB3 -0.10 -0.02 0.01 -0.04 1.99 1.84 1vndA12 GLU 23 HG2 0.09 0.08 0.07 -0.04 2.34 2.54 1vndA12 GLU 23 HG3 -0.00 0.01 0.01 -0.04 2.34 2.31 1vndA12 LEU 24 H -0.38 0.36 -0.15 -0.55 8.37 7.66 1vndA12 LEU 24 HA -0.30 0.05 0.41 -0.75 4.35 3.77 1vndA12 LEU 24 HB2 -1.14 0.03 0.09 -0.04 1.64 0.59 1vndA12 LEU 24 HB3 -2.57 0.00 -0.04 -0.04 1.64 -1.01 1vndA12 LEU 24 HG -0.61 0.13 0.08 -0.04 1.64 1.20 1vndA12 LEU 24 HD13 -1.39 -0.02 -0.09 -0.04 0.93 -0.61 1vndA12 LEU 24 HD23 -0.35 -0.02 -0.05 -0.04 0.89 0.43 1vndA12 GLU 25 H -0.31 0.37 -0.14 -0.55 8.60 7.98 1vndA12 GLU 25 HA 0.13 0.06 0.45 -0.75 4.29 4.17 1vndA12 GLU 25 HB2 -0.06 0.13 0.11 -0.04 2.09 2.23 1vndA12 GLU 25 HB3 0.05 -0.04 0.01 -0.04 1.99 1.96 1vndA12 GLU 25 HG2 0.01 -0.07 0.04 -0.04 2.34 2.29 1vndA12 GLU 25 HG3 0.02 0.05 0.05 -0.04 2.34 2.41 1vndA12 ARG 26 H -0.17 0.30 -0.31 -0.55 8.46 7.73 1vndA12 ARG 26 HA -0.07 0.04 0.53 -0.75 4.34 4.08 1vndA12 ARG 26 HB2 -0.19 -0.06 0.08 -0.04 1.90 1.68 1vndA12 ARG 26 HB3 -0.40 0.18 0.15 -0.04 1.80 1.69 1vndA12 ARG 26 HG2 -0.22 0.15 0.17 -0.04 1.67 1.73 1vndA12 ARG 26 HG3 -0.15 -0.04 -0.10 -0.04 1.67 1.34 1vndA12 ARG 26 HD2 -0.76 0.01 -0.12 -0.04 3.22 2.30 1vndA12 ARG 26 HD3 -0.22 -0.03 -0.02 -0.04 3.22 2.90 1vndA12 ARG 27 H 0.01 0.42 -0.02 -0.55 8.46 8.33 1vndA12 ARG 27 HA 0.01 0.05 0.69 -0.75 4.34 4.34 1vndA12 ARG 27 HB2 -0.03 -0.02 0.06 -0.04 1.90 1.86 1vndA12 ARG 27 HB3 -0.02 -0.05 0.01 -0.04 1.80 1.70 1vndA12 ARG 27 HG2 0.02 0.18 0.07 -0.04 1.67 1.91 1vndA12 ARG 27 HG3 0.01 0.01 -0.04 -0.04 1.67 1.61 1vndA12 ARG 27 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.14 1vndA12 ARG 27 HD3 -0.06 -0.02 -0.06 -0.04 3.22 3.04 1vndA12 PHE 28 H 0.28 0.13 -0.52 -0.55 8.34 7.67 1vndA12 PHE 28 HA 0.30 0.20 0.76 -0.75 4.62 5.13 1vndA12 PHE 28 HB2 0.08 0.11 0.10 -0.04 3.15 3.39 1vndA12 PHE 28 HB3 0.09 0.04 0.06 -0.04 3.06 3.21 1vndA12 PHE 28 HD2 0.18 0.02 -0.01 -0.04 7.28 7.43 1vndA12 PHE 28 HE2 0.12 -0.04 -0.06 -0.04 7.38 7.35 1vndA12 PHE 28 HZ 0.07 0.01 -0.17 -0.04 7.32 7.19 1vndA12 ARG 29 H 0.08 0.32 -0.00 -0.55 8.46 8.31 1vndA12 ARG 29 HA -0.10 0.07 0.47 -0.75 4.34 4.02 1vndA12 ARG 29 HB2 0.01 0.04 0.16 -0.04 1.90 2.07 1vndA12 ARG 29 HB3 0.00 -0.06 0.04 -0.04 1.80 1.74 1vndA12 ARG 29 HG2 0.11 0.16 0.08 -0.04 1.67 1.97 1vndA12 ARG 29 HG3 0.05 -0.07 0.03 -0.04 1.67 1.64 1vndA12 ARG 29 HD2 0.05 -0.03 0.02 -0.04 3.22 3.22 1vndA12 ARG 29 HD3 0.18 0.02 -0.13 -0.04 3.22 3.25 1vndA12 GLN 30 H -0.04 0.31 0.02 -0.55 8.47 8.21 1vndA12 GLN 30 HA -0.06 0.10 0.67 -0.75 4.36 4.32 1vndA12 GLN 30 HB2 -0.05 0.05 0.05 -0.04 2.15 2.16 1vndA12 GLN 30 HB3 -0.05 -0.05 0.11 -0.04 2.02 1.98 1vndA12 GLN 30 HG2 -0.03 0.03 0.01 -0.04 2.40 2.37 1vndA12 GLN 30 HG3 -0.04 -0.04 0.02 -0.04 2.39 2.29 1vndA12 GLN 30 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 1vndA12 GLN 30 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.62 1vndA12 GLN 31 H -0.10 0.39 -0.44 -0.55 8.47 7.77 1vndA12 GLN 31 HA -0.16 -0.00 0.43 -0.75 4.36 3.87 1vndA12 GLN 31 HB2 -0.39 0.04 0.10 -0.04 2.15 1.86 1vndA12 GLN 31 HB3 -0.21 0.08 -0.07 -0.04 2.02 1.77 1vndA12 GLN 31 HG2 -0.09 -0.16 -0.19 -0.04 2.40 1.92 1vndA12 GLN 31 HG3 -0.12 0.18 -0.26 -0.04 2.39 2.15 1vndA12 GLN 31 HE21 -0.23 0.31 0.19 -0.04 6.97 7.20 1vndA12 GLN 31 HE22 -0.14 -0.14 0.04 -0.04 7.69 7.40 1vndA12 ARG 32 H -0.13 -0.02 0.16 -0.55 8.46 7.91 1vndA12 ARG 32 HA -0.01 0.26 0.79 -0.75 4.34 4.62 1vndA12 ARG 32 HB2 0.11 -0.07 0.04 -0.04 1.90 1.94 1vndA12 ARG 32 HB3 0.09 0.02 0.06 -0.04 1.80 1.94 1vndA12 ARG 32 HG2 -0.21 0.14 -0.08 -0.04 1.67 1.48 1vndA12 ARG 32 HG3 -0.07 -0.06 -0.07 -0.04 1.67 1.43 1vndA12 ARG 32 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.15 1vndA12 ARG 32 HD3 0.04 0.01 -0.02 -0.04 3.22 3.21 1vndA12 TYR 33 H -0.12 -0.06 0.15 -0.55 8.29 7.71 1vndA12 TYR 33 HA -0.01 0.18 0.78 -0.75 4.56 4.74 1vndA12 TYR 33 HB2 -0.01 -0.02 -0.00 -0.04 3.06 2.98 1vndA12 TYR 33 HB3 0.01 0.04 0.00 -0.04 2.98 2.99 1vndA12 TYR 33 HD2 -0.01 -0.03 -0.10 -0.04 7.15 6.96 1vndA12 TYR 33 HE2 -0.01 0.00 -0.01 -0.04 6.85 6.80 1vndA12 LEU 34 H 0.03 0.31 -0.01 -0.55 8.37 8.17 1vndA12 LEU 34 HA -0.08 0.01 0.59 -0.75 4.35 4.11 1vndA12 LEU 34 HB2 -0.14 -0.04 -0.12 -0.04 1.64 1.29 1vndA12 LEU 34 HB3 -0.14 0.12 -0.07 -0.04 1.64 1.50 1vndA12 LEU 34 HG -0.32 0.07 -0.13 -0.04 1.64 1.21 1vndA12 LEU 34 HD13 -0.24 0.04 -0.37 -0.04 0.93 0.32 1vndA12 LEU 34 HD23 -0.71 -0.02 -0.03 -0.04 0.89 0.09 1vndA12 SER 35 H 0.01 0.13 0.10 -0.55 8.46 8.16 1vndA12 SER 35 HA 0.03 0.17 0.44 -0.75 4.49 4.38 1vndA12 SER 35 HB2 0.03 -0.00 0.13 -0.04 3.95 4.07 1vndA12 SER 35 HB3 0.10 0.08 0.04 -0.04 3.93 4.10 1vndA12 ALA 36 H 0.01 0.20 0.17 -0.55 8.40 8.23 1vndA12 ALA 36 HA 0.00 0.01 0.32 -0.75 4.34 3.92 1vndA12 ALA 36 HB3 0.01 0.05 0.12 -0.04 1.41 1.55 1vndA12 PRO 37 HA 0.01 0.12 0.54 -0.51 4.44 4.60 1vndA12 PRO 37 HB2 -0.03 0.03 -0.04 -0.04 2.28 2.19 1vndA12 PRO 37 HB3 -0.04 0.08 0.08 -0.04 2.02 2.10 1vndA12 PRO 37 HG2 -0.01 0.08 0.02 -0.04 2.03 2.08 1vndA12 PRO 37 HG3 -0.00 0.07 0.02 -0.04 2.03 2.07 1vndA12 PRO 37 HD2 -0.00 0.06 -0.07 -0.04 3.68 3.63 1vndA12 PRO 37 HD3 0.00 0.09 0.10 -0.04 3.65 3.80 1vndA12 GLU 38 H -0.02 0.29 -0.20 -0.55 8.60 8.13 1vndA12 GLU 38 HA -0.01 0.16 0.75 -0.75 4.29 4.43 1vndA12 GLU 38 HB2 -0.04 0.05 0.02 -0.04 2.09 2.08 1vndA12 GLU 38 HB3 -0.05 0.05 -0.01 -0.04 1.99 1.93 1vndA12 GLU 38 HG2 -0.02 -0.07 -0.00 -0.04 2.34 2.21 1vndA12 GLU 38 HG3 -0.04 -0.00 0.02 -0.04 2.34 2.28 1vndA12 ARG 39 H -0.02 0.54 0.04 -0.55 8.46 8.47 1vndA12 ARG 39 HA -0.09 0.14 0.41 -0.75 4.34 4.04 1vndA12 ARG 39 HB2 -0.09 0.23 -0.21 -0.04 1.90 1.79 1vndA12 ARG 39 HB3 -0.03 -0.10 -0.13 -0.04 1.80 1.50 1vndA12 ARG 39 HG2 -0.04 -0.08 -0.25 -0.04 1.67 1.26 1vndA12 ARG 39 HG3 -0.16 0.05 -0.06 -0.04 1.67 1.46 1vndA12 ARG 39 HD2 -0.02 -0.07 -0.07 -0.04 3.22 3.02 1vndA12 ARG 39 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.09 1vndA12 GLU 40 H 0.01 0.34 -0.00 -0.55 8.60 8.41 1vndA12 GLU 40 HA 0.01 0.08 0.51 -0.75 4.29 4.13 1vndA12 GLU 40 HB2 0.03 0.19 0.10 -0.04 2.09 2.37 1vndA12 GLU 40 HB3 0.02 -0.00 0.07 -0.04 1.99 2.03 1vndA12 GLU 40 HG2 0.01 -0.06 0.11 -0.04 2.34 2.36 1vndA12 GLU 40 HG3 0.01 0.01 0.06 -0.04 2.34 2.39 1vndA12 HIS 41 H 0.11 0.12 -0.43 -0.55 8.41 7.67 1vndA12 HIS 41 HA -0.01 0.11 0.52 -0.75 4.63 4.49 1vndA12 HIS 41 HB2 -0.01 0.09 0.02 -0.04 3.26 3.32 1vndA12 HIS 41 HB3 -0.02 0.05 -0.01 -0.04 3.20 3.18 1vndA12 HIS 41 HD2 -0.01 -0.01 0.03 -0.04 6.97 6.93 1vndA12 HIS 41 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.70 1vndA12 LEU 42 H 0.05 0.15 -0.50 -0.55 8.37 7.52 1vndA12 LEU 42 HA 0.01 0.09 0.52 -0.75 4.35 4.21 1vndA12 LEU 42 HB2 -0.01 0.21 0.14 -0.04 1.64 1.94 1vndA12 LEU 42 HB3 -0.03 0.15 0.09 -0.04 1.64 1.81 1vndA12 LEU 42 HG -0.04 0.05 -0.03 -0.04 1.64 1.57 1vndA12 LEU 42 HD13 -0.04 -0.01 -0.22 -0.04 0.93 0.61 1vndA12 LEU 42 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 1vndA12 ALA 43 H -0.01 0.20 -0.38 -0.55 8.40 7.66 1vndA12 ALA 43 HA -0.01 0.04 0.39 -0.75 4.34 4.00 1vndA12 ALA 43 HB3 0.00 0.05 -0.10 -0.04 1.41 1.32 1vndA12 SER 44 H -0.05 0.20 -0.33 -0.55 8.46 7.74 1vndA12 SER 44 HA -0.04 0.14 0.69 -0.75 4.49 4.53 1vndA12 SER 44 HB2 -0.17 0.01 0.10 -0.04 3.95 3.85 1vndA12 SER 44 HB3 -0.10 -0.00 0.04 -0.04 3.93 3.83 1vndA12 LEU 45 H -0.11 0.23 -0.28 -0.55 8.37 7.66 1vndA12 LEU 45 HA -0.09 0.08 0.50 -0.75 4.35 4.08 1vndA12 LEU 45 HB2 -0.16 0.09 0.13 -0.04 1.64 1.66 1vndA12 LEU 45 HB3 -0.05 0.01 0.11 -0.04 1.64 1.68 1vndA12 LEU 45 HG -0.02 -0.01 -0.10 -0.04 1.64 1.48 1vndA12 LEU 45 HD13 -0.03 -0.01 0.05 -0.04 0.93 0.90 1vndA12 LEU 45 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 1vndA12 ILE 46 H -0.04 0.15 -0.27 -0.55 8.25 7.54 1vndA12 ILE 46 HA -0.01 0.13 0.67 -0.75 4.18 4.21 1vndA12 ILE 46 HB -0.03 0.06 0.01 -0.04 1.89 1.89 1vndA12 ILE 46 HG12 -0.03 0.02 -0.01 -0.04 1.49 1.43 1vndA12 ILE 46 HG13 -0.02 -0.02 -0.33 -0.04 1.21 0.80 1vndA12 ILE 46 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1vndA12 ILE 46 HD13 -0.11 -0.03 -0.09 -0.04 0.88 0.61 1vndA12 ARG 47 H -0.02 0.04 -0.37 -0.55 8.46 7.55 1vndA12 ARG 47 HA -0.01 0.11 0.25 -0.75 4.34 3.93 1vndA12 ARG 47 HB2 -0.01 0.01 -0.49 -0.04 1.90 1.37 1vndA12 ARG 47 HB3 0.00 0.11 0.27 -0.04 1.80 2.15 1vndA12 ARG 47 HG2 -0.00 -0.04 -0.00 -0.04 1.67 1.58 1vndA12 ARG 47 HG3 0.00 -0.03 0.03 -0.04 1.67 1.62 1vndA12 ARG 47 HD2 -0.01 0.05 0.00 -0.04 3.22 3.22 1vndA12 ARG 47 HD3 -0.01 0.04 -0.04 -0.04 3.22 3.17 1vndA12 LEU 48 H 0.00 0.53 0.22 -0.55 8.37 8.57 1vndA12 LEU 48 HA 0.03 0.18 0.75 -0.75 4.35 4.55 1vndA12 LEU 48 HB2 0.03 -0.02 -0.01 -0.04 1.64 1.60 1vndA12 LEU 48 HB3 0.06 -0.20 0.18 -0.04 1.64 1.64 1vndA12 LEU 48 HG 0.04 0.00 -0.54 -0.04 1.64 1.10 1vndA12 LEU 48 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.78 1vndA12 LEU 48 HD23 0.11 0.05 -0.02 -0.04 0.89 0.98 1vndA12 THR 49 H 0.05 0.13 0.18 -0.55 8.28 8.08 1vndA12 THR 49 HA 0.02 0.27 0.79 -0.75 4.39 4.72 1vndA12 THR 49 HB 0.03 0.12 0.07 -0.04 4.32 4.50 1vndA12 THR 49 HG23 0.03 -0.04 0.06 -0.04 1.22 1.23 1vndA12 PRO 50 HA 0.03 0.10 0.44 -0.51 4.44 4.50 1vndA12 PRO 50 HB2 0.03 0.04 0.04 -0.04 2.28 2.34 1vndA12 PRO 50 HB3 0.02 0.04 0.09 -0.04 2.02 2.14 1vndA12 PRO 50 HG2 0.02 0.08 0.08 -0.04 2.03 2.16 1vndA12 PRO 50 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 1vndA12 PRO 50 HD2 0.02 0.11 0.24 -0.04 3.68 4.02 1vndA12 PRO 50 HD3 0.02 0.30 0.17 -0.04 3.65 4.10 1vndA12 THR 51 H 0.05 0.10 -0.28 -0.55 8.28 7.60 1vndA12 THR 51 HA 0.06 0.15 0.56 -0.75 4.39 4.40 1vndA12 THR 51 HB 0.04 0.02 0.01 -0.04 4.32 4.35 1vndA12 THR 51 HG23 0.03 0.02 -0.03 -0.04 1.22 1.20 1vndA12 GLN 52 H 0.08 0.13 -0.11 -0.55 8.47 8.02 1vndA12 GLN 52 HA 0.13 0.16 0.62 -0.75 4.36 4.52 1vndA12 GLN 52 HB2 0.16 0.06 0.04 -0.04 2.15 2.37 1vndA12 GLN 52 HB3 0.09 0.00 0.03 -0.04 2.02 2.10 1vndA12 GLN 52 HG2 0.09 -0.01 0.15 -0.04 2.40 2.59 1vndA12 GLN 52 HG3 0.14 0.05 -0.15 -0.04 2.39 2.40 1vndA12 GLN 52 HE21 0.19 -0.04 -0.06 -0.04 6.97 7.01 1vndA12 GLN 52 HE22 0.06 0.26 -0.10 -0.04 7.69 7.86 1vndA12 VAL 53 H 0.10 0.28 -0.07 -0.55 8.24 7.99 1vndA12 VAL 53 HA 0.20 0.11 0.56 -0.75 4.13 4.24 1vndA12 VAL 53 HB 0.05 0.01 0.02 -0.04 2.12 2.16 1vndA12 VAL 53 HG13 0.05 0.04 0.03 -0.04 0.97 1.04 1vndA12 VAL 53 HG23 0.09 0.02 -0.08 -0.04 0.95 0.94 1vndA12 LYS 54 H 0.12 0.25 -0.28 -0.55 8.42 7.96 1vndA12 LYS 54 HA 0.15 0.06 0.41 -0.75 4.32 4.19 1vndA12 LYS 54 HB2 0.08 0.04 0.22 -0.04 1.87 2.17 1vndA12 LYS 54 HB3 0.08 0.01 -0.02 -0.04 1.79 1.82 1vndA12 LYS 54 HG2 0.05 -0.03 0.06 -0.04 1.46 1.50 1vndA12 LYS 54 HG3 0.05 0.00 0.06 -0.04 1.46 1.53 1vndA12 LYS 54 HD2 0.04 -0.03 0.01 -0.04 1.69 1.67 1vndA12 LYS 54 HD3 0.05 0.00 0.00 -0.04 1.68 1.69 1vndA12 LYS 54 HE2 0.10 -0.02 0.07 -0.04 2.99 3.10 1vndA12 LYS 54 HE3 0.06 0.01 0.03 -0.04 2.99 3.04 1vndA12 ILE 55 H 0.15 0.36 -0.22 -0.55 8.25 7.98 1vndA12 ILE 55 HA 0.11 0.05 0.58 -0.75 4.18 4.17 1vndA12 ILE 55 HB 0.06 -0.01 0.13 -0.04 1.89 2.03 1vndA12 ILE 55 HG12 0.07 -0.02 -0.08 -0.04 1.49 1.41 1vndA12 ILE 55 HG13 0.08 0.20 0.09 -0.04 1.21 1.53 1vndA12 ILE 55 HG23 0.11 0.01 -0.02 -0.04 0.93 0.98 1vndA12 ILE 55 HD13 0.05 -0.01 0.00 -0.04 0.88 0.88 1vndA12 TRP 56 H 0.35 0.30 -0.32 -0.55 7.97 7.75 1vndA12 TRP 56 HA 0.03 0.09 0.69 -0.75 4.62 4.68 1vndA12 TRP 56 HB2 0.02 0.09 0.12 -0.04 3.23 3.43 1vndA12 TRP 56 HB3 -0.03 0.07 0.09 -0.04 3.23 3.32 1vndA12 TRP 56 HD1 0.04 0.00 0.00 -0.04 7.22 7.23 1vndA12 TRP 56 HE1 -0.12 -0.02 -0.03 -0.04 10.20 9.99 1vndA12 TRP 56 HE3 -1.32 0.06 -0.38 -0.04 7.59 5.90 1vndA12 TRP 56 HZ2 -0.46 -0.02 -0.07 -0.04 7.44 6.86 1vndA12 TRP 56 HZ3 -1.47 0.09 -0.13 -0.04 7.13 5.58 1vndA12 TRP 56 HH2 -0.79 -0.00 -0.19 -0.04 7.19 6.17 1vndA12 PHE 57 H 0.52 0.38 -0.10 -0.55 8.34 8.59 1vndA12 PHE 57 HA 0.13 0.08 0.50 -0.75 4.62 4.58 1vndA12 PHE 57 HB2 0.18 0.09 0.13 -0.04 3.15 3.52 1vndA12 PHE 57 HB3 0.20 0.02 0.06 -0.04 3.06 3.30 1vndA12 PHE 57 HD2 0.32 0.13 0.06 -0.04 7.28 7.75 1vndA12 PHE 57 HE2 0.12 0.06 -0.12 -0.04 7.38 7.40 1vndA12 PHE 57 HZ 0.03 -0.03 -0.15 -0.04 7.32 7.13 1vndA12 GLN 58 H 0.18 0.16 -0.21 -0.55 8.47 8.06 1vndA12 GLN 58 HA 0.11 0.08 0.51 -0.75 4.36 4.31 1vndA12 GLN 58 HB2 0.10 0.16 0.12 -0.04 2.15 2.49 1vndA12 GLN 58 HB3 0.06 -0.00 0.08 -0.04 2.02 2.11 1vndA12 GLN 58 HG2 0.02 0.02 -0.07 -0.04 2.40 2.33 1vndA12 GLN 58 HG3 0.05 -0.02 0.05 -0.04 2.39 2.43 1vndA12 GLN 58 HE21 0.06 0.02 -0.06 -0.04 6.97 6.95 1vndA12 GLN 58 HE22 0.04 -0.04 -0.05 -0.04 7.69 7.60 1vndA12 ASN 59 H -0.04 0.22 -0.29 -0.55 8.53 7.87 1vndA12 ASN 59 HA -0.10 0.13 0.53 -0.75 4.76 4.58 1vndA12 ASN 59 HB2 -0.19 0.10 0.07 -0.04 2.88 2.81 1vndA12 ASN 59 HB3 -0.20 -0.04 0.05 -0.04 2.79 2.56 1vndA12 ASN 59 HD21 -0.07 -0.03 0.04 -0.04 7.03 6.93 1vndA12 ASN 59 HD22 -0.02 -0.08 0.02 -0.04 7.74 7.62 1vndA12 HIS 60 H -0.16 0.12 -0.41 -0.55 8.41 7.41 1vndA12 HIS 60 HA -0.49 0.04 0.44 -0.75 4.63 3.87 1vndA12 HIS 60 HB2 -0.90 0.10 0.15 -0.04 3.26 2.57 1vndA12 HIS 60 HB3 -1.71 -0.03 -0.03 -0.04 3.20 1.39 1vndA12 HIS 60 HD2 -1.06 -0.04 -0.00 -0.04 6.97 5.82 1vndA12 HIS 60 HE1 -1.13 -0.04 -0.03 -0.04 7.75 6.50 1vndA12 ARG 61 H 0.07 0.24 -0.33 -0.55 8.46 7.89 1vndA12 ARG 61 HA 0.41 0.03 0.34 -0.75 4.34 4.36 1vndA12 ARG 61 HB2 0.22 -0.08 0.15 -0.04 1.90 2.15 1vndA12 ARG 61 HB3 0.35 0.08 0.10 -0.04 1.80 2.29 1vndA12 ARG 61 HG2 0.14 0.08 0.09 -0.04 1.67 1.94 1vndA12 ARG 61 HG3 0.15 -0.08 0.09 -0.04 1.67 1.79 1vndA12 ARG 61 HD2 0.19 0.04 0.08 -0.04 3.22 3.49 1vndA12 ARG 61 HD3 0.10 0.06 0.19 -0.04 3.22 3.53 1vndA12 TYR 62 H 0.13 0.20 -0.63 -0.55 8.29 7.45 1vndA12 TYR 62 HA -0.01 0.14 0.53 -0.75 4.56 4.46 1vndA12 TYR 62 HB2 -0.02 -0.06 -0.03 -0.04 3.06 2.90 1vndA12 TYR 62 HB3 0.02 -0.07 -0.23 -0.04 2.98 2.66 1vndA12 TYR 62 HD2 0.00 0.08 -0.11 -0.04 7.15 7.08 1vndA12 TYR 62 HE2 -0.01 0.04 0.05 -0.04 6.85 6.90 1vndA12 LYS 63 H 0.21 0.20 -0.04 -0.55 8.42 8.23 1vndA12 LYS 63 HA -0.10 0.18 0.39 -0.75 4.32 4.04 1vndA12 LYS 63 HB2 -0.04 0.06 0.04 -0.04 1.87 1.88 1vndA12 LYS 63 HB3 -0.04 -0.02 0.19 -0.04 1.79 1.88 1vndA12 LYS 63 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 1vndA12 LYS 63 HG3 0.07 0.09 -0.04 -0.04 1.46 1.54 1vndA12 LYS 63 HD2 0.01 -0.08 -0.23 -0.04 1.69 1.35 1vndA12 LYS 63 HD3 -0.02 0.01 -0.07 -0.04 1.68 1.55 1vndA12 LYS 63 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.96 1vndA12 LYS 63 HE3 0.21 0.05 -0.04 -0.04 2.99 3.17 1vndA12 THR 64 H -0.01 0.07 -0.04 -0.55 8.28 7.75 1vndA12 THR 64 HA -0.07 0.14 0.55 -0.75 4.39 4.26 1vndA12 THR 64 HB -0.22 0.06 0.07 -0.04 4.32 4.20 1vndA12 THR 64 HG23 -0.04 -0.00 0.02 -0.04 1.22 1.15 1vndA12 LYS 65 H 0.02 0.07 0.04 -0.55 8.42 8.01 1vndA12 LYS 65 HA -0.06 0.19 0.76 -0.75 4.32 4.47 1vndA12 LYS 65 HB2 -0.07 -0.00 0.20 -0.04 1.87 1.96 1vndA12 LYS 65 HB3 -0.02 0.04 0.11 -0.04 1.79 1.87 1vndA12 LYS 65 HG2 -0.00 0.04 0.07 -0.04 1.46 1.53 1vndA12 LYS 65 HG3 0.05 -0.02 0.07 -0.04 1.46 1.52 1vndA12 LYS 65 HD2 0.04 -0.05 -0.04 -0.04 1.69 1.60 1vndA12 LYS 65 HD3 -0.06 0.09 0.04 -0.04 1.68 1.71 1vndA12 LYS 65 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.90 1vndA12 LYS 65 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1vndA12 ARG 66 H -0.18 0.30 0.16 -0.55 8.46 8.18 1vndA12 ARG 66 HA -1.47 0.09 0.49 -0.75 4.34 2.70 1vndA12 ARG 66 HB2 -0.27 -0.04 -0.12 -0.04 1.90 1.44 1vndA12 ARG 66 HB3 -0.51 -0.00 -0.21 -0.04 1.80 1.04 1vndA12 ARG 66 HG2 -0.62 0.09 0.02 -0.04 1.67 1.12 1vndA12 ARG 66 HG3 -0.23 0.01 -0.33 -0.04 1.67 1.08 1vndA12 ARG 66 HD2 -0.10 -0.04 -0.09 -0.04 3.22 2.94 1vndA12 ARG 66 HD3 -0.12 -0.01 -0.09 -0.04 3.22 2.96 1vndA12 ALA 67 H -0.69 0.26 0.03 -0.55 8.40 7.45 1vndA12 ALA 67 HA -0.07 0.11 0.69 -0.75 4.34 4.31 1vndA12 ALA 67 HB3 0.09 0.03 0.07 -0.04 1.41 1.56 1vndA12 GLN 68 H -0.06 0.27 -0.08 -0.55 8.47 8.05 1vndA12 GLN 68 HA -0.00 0.12 0.68 -0.75 4.36 4.40 1vndA12 GLN 68 HB2 -0.03 0.04 0.13 -0.04 2.15 2.26 1vndA12 GLN 68 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.95 1vndA12 GLN 68 HG2 -0.07 0.05 -0.16 -0.04 2.40 2.17 1vndA12 GLN 68 HG3 -0.12 -0.01 -0.20 -0.04 2.39 2.02 1vndA12 GLN 68 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1vndA12 GLN 68 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.62 1vndA12 ASN 69 H 0.02 0.38 -0.04 -0.55 8.53 8.35 1vndA12 ASN 69 HA 0.07 0.15 0.56 -0.75 4.76 4.79 1vndA12 ASN 69 HB2 0.13 0.00 0.01 -0.04 2.88 2.98 1vndA12 ASN 69 HB3 -0.00 0.02 -0.17 -0.04 2.79 2.59 1vndA12 ASN 69 HD21 -0.09 0.05 -0.01 -0.04 7.03 6.94 1vndA12 ASN 69 HD22 -0.04 -0.08 -0.27 -0.04 7.74 7.32 1vndA12 GLU 70 H 0.04 0.16 -0.43 -0.55 8.60 7.82 1vndA12 GLU 70 HA 0.04 -0.01 0.29 -0.75 4.29 3.85 1vndA12 GLU 70 HB2 0.04 0.08 -0.00 -0.04 2.09 2.17 1vndA12 GLU 70 HB3 0.05 0.02 -0.04 -0.04 1.99 1.98 1vndA12 GLU 70 HG2 0.03 -0.07 -0.04 -0.04 2.34 2.21 1vndA12 GLU 70 HG3 0.03 0.03 0.01 -0.04 2.34 2.36 1vndA12 LYS 71 H 0.04 0.13 -0.01 -0.55 8.42 8.02 1vndA12 LYS 71 HA 0.04 0.10 0.38 -0.75 4.32 4.07 1vndA12 LYS 71 HB2 0.04 0.23 -0.20 -0.04 1.87 1.90 1vndA12 LYS 71 HB3 0.03 -0.01 -0.00 -0.04 1.79 1.77 1vndA12 LYS 71 HG2 0.03 -0.04 0.00 -0.04 1.46 1.41 1vndA12 LYS 71 HG3 0.03 0.12 0.02 -0.04 1.46 1.59 1vndA12 LYS 71 HD2 0.02 0.00 0.04 -0.04 1.69 1.71 1vndA12 LYS 71 HD3 0.03 -0.12 0.09 -0.04 1.68 1.64 1vndA12 LYS 71 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 1vndA12 LYS 71 HE3 0.02 -0.00 0.03 -0.04 2.99 2.99 1vndA12 GLY 72 H 0.01 0.26 -0.61 -0.55 8.43 7.54 1vndA12 GLY 72 HA2 -0.05 -0.00 0.29 -0.51 4.01 3.74 1vndA12 GLY 72 HA3 0.03 0.02 0.09 -0.51 4.01 3.64 1vndA12 TYR 73 H 0.19 0.19 -0.24 -0.55 8.29 7.88 1vndA12 TYR 73 HA -0.03 0.10 0.64 -0.75 4.56 4.52 1vndA12 TYR 73 HB2 0.00 0.26 0.17 -0.04 3.06 3.45 1vndA12 TYR 73 HB3 -0.00 -0.00 0.05 -0.04 2.98 2.98 1vndA12 TYR 73 HD2 -0.00 -0.01 -0.03 -0.04 7.15 7.07 1vndA12 TYR 73 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.77 1vndA12 GLU 74 H 0.13 0.41 0.16 -0.55 8.60 8.76 1vndA12 GLU 74 HA 0.03 0.08 0.70 -0.75 4.29 4.35 1vndA12 GLU 74 HB2 0.05 0.07 0.26 -0.04 2.09 2.43 1vndA12 GLU 74 HB3 0.04 -0.04 0.16 -0.04 1.99 2.10 1vndA12 GLU 74 HG2 0.04 -0.03 0.05 -0.04 2.34 2.36 1vndA12 GLU 74 HG3 0.06 0.00 -0.02 -0.04 2.34 2.34 1vndA12 GLY 75 H -0.06 0.49 -0.21 -0.55 8.43 8.11 1vndA12 GLY 75 HA2 -0.02 0.01 0.23 -0.51 4.01 3.72 1vndA12 GLY 75 HA3 0.02 0.13 0.65 -0.51 4.01 4.30 1vndA12 HIS 76 H 0.14 0.19 0.11 -0.55 8.41 8.31 1vndA12 HIS 76 HA -0.02 0.26 0.74 -0.75 4.63 4.85 1vndA12 HIS 76 HB2 -0.01 -0.01 0.06 -0.04 3.26 3.27 1vndA12 HIS 76 HB3 -0.01 0.01 -0.00 -0.04 3.20 3.16 1vndA12 HIS 76 HD2 -0.02 0.01 -0.00 -0.04 6.97 6.91 1vndA12 HIS 76 HE1 -0.00 -0.00 -0.04 -0.04 7.75 7.66 1vndA12 PRO 77 HA 0.03 0.09 -0.16 -0.51 4.44 3.89 1vndA12 PRO 77 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 1vndA12 PRO 77 HB3 0.00 0.09 -0.10 -0.04 2.02 1.97 1vndA12 PRO 77 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 1vndA12 PRO 77 HG3 -0.02 0.06 0.05 -0.04 2.03 2.08 1vndA12 PRO 77 HD2 0.05 0.09 0.15 -0.04 3.68 3.93 1vndA12 PRO 77 HD3 -0.04 0.28 0.14 -0.04 3.65 3.99