============================================================================= 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 0.175 5.048 -2.786 -99.200 -91.000 TYR 22 0.840 6.880 -0.311 -13.413 -99.200 -91.000 PHE 28 1.000 4.227 -9.384 -1.288 -99.200 -91.000 TYR 33 0.840 8.835 -10.520 5.745 -99.200 -91.000 HIS 41 0.900 18.986 3.384 -2.516 -99.200 -91.000 TRP 56 1.040 1.265 -1.199 -0.702 -99.200 -91.000 TRP6 56 1.020 2.174 -3.017 -1.926 -99.200 -91.000 PHE 57 1.000 6.675 -4.386 0.174 -99.200 -91.000 HIS 60 0.900 -0.817 -5.811 -2.519 -99.200 -91.000 TYR 62 0.840 -5.388 -10.750 2.279 -99.200 -91.000 TYR 73 0.840 -5.542 -27.304 0.151 -99.200 -91.000 HIS 76 0.900 -14.044 -29.296 -1.851 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vndA9 ALA 1 HA -0.09 -0.02 0.07 -0.75 4.34 3.55 1vndA9 ALA 1 HB3 -0.04 0.02 -0.06 -0.04 1.41 1.29 1vndA9 SER 2 H 0.14 -0.04 -0.05 -0.55 8.46 7.97 1vndA9 SER 2 HA 0.39 0.14 0.70 -0.75 4.49 4.97 1vndA9 SER 2 HB2 0.33 -0.04 -0.03 -0.04 3.95 4.18 1vndA9 SER 2 HB3 0.37 0.11 -0.13 -0.04 3.93 4.23 1vndA9 ASP 3 H 0.15 0.13 -0.04 -0.55 8.40 8.08 1vndA9 ASP 3 HA 0.18 0.06 0.62 -0.75 4.63 4.74 1vndA9 ASP 3 HB2 0.19 -0.02 -0.07 -0.04 2.71 2.77 1vndA9 ASP 3 HB3 0.11 0.01 0.13 -0.04 2.70 2.91 1vndA9 GLY 4 H 0.08 0.26 -0.03 -0.55 8.43 8.20 1vndA9 GLY 4 HA2 0.03 0.05 0.38 -0.51 4.01 3.96 1vndA9 GLY 4 HA3 0.04 0.09 0.38 -0.51 4.01 4.00 1vndA9 LEU 5 H 0.01 0.22 0.03 -0.55 8.37 8.08 1vndA9 LEU 5 HA 0.00 0.31 0.91 -0.75 4.35 4.83 1vndA9 LEU 5 HB2 -0.02 -0.02 0.14 -0.04 1.64 1.70 1vndA9 LEU 5 HB3 -0.01 0.04 -0.01 -0.04 1.64 1.62 1vndA9 LEU 5 HG -0.00 -0.09 -0.14 -0.04 1.64 1.37 1vndA9 LEU 5 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.86 1vndA9 LEU 5 HD23 -0.00 0.03 -0.12 -0.04 0.89 0.76 1vndA9 PRO 6 HA -0.09 0.14 0.74 -0.51 4.44 4.72 1vndA9 PRO 6 HB2 -0.07 -0.16 -0.04 -0.04 2.28 1.97 1vndA9 PRO 6 HB3 -0.08 0.25 0.00 -0.04 2.02 2.15 1vndA9 PRO 6 HG2 0.02 -0.22 0.06 -0.04 2.03 1.85 1vndA9 PRO 6 HG3 0.06 0.10 -0.20 -0.04 2.03 1.96 1vndA9 PRO 6 HD2 0.03 0.21 0.04 -0.04 3.68 3.92 1vndA9 PRO 6 HD3 0.04 0.05 -0.42 -0.04 3.65 3.28 1vndA9 ASN 7 H -0.10 0.27 0.00 -0.55 8.53 8.15 1vndA9 ASN 7 HA -0.03 0.13 0.64 -0.75 4.76 4.74 1vndA9 ASN 7 HB2 -0.06 0.02 0.15 -0.04 2.88 2.95 1vndA9 ASN 7 HB3 -0.03 0.02 0.12 -0.04 2.79 2.86 1vndA9 ASN 7 HD21 -0.05 0.00 -0.01 -0.04 7.03 6.94 1vndA9 ASN 7 HD22 -0.03 -0.00 -0.07 -0.04 7.74 7.60 1vndA9 LYS 8 H -0.04 -0.36 -0.28 -0.55 8.42 7.18 1vndA9 LYS 8 HA 0.01 0.14 0.53 -0.75 4.32 4.25 1vndA9 LYS 8 HB2 0.08 0.09 0.07 -0.04 1.87 2.08 1vndA9 LYS 8 HB3 -0.03 0.08 -0.11 -0.04 1.79 1.69 1vndA9 LYS 8 HG2 -0.16 -0.24 -0.15 -0.04 1.46 0.86 1vndA9 LYS 8 HG3 -0.14 0.02 -0.25 -0.04 1.46 1.05 1vndA9 LYS 8 HD2 -0.17 0.24 -0.09 -0.04 1.69 1.63 1vndA9 LYS 8 HD3 -0.51 -0.02 -0.06 -0.04 1.68 1.04 1vndA9 LYS 8 HE2 -0.34 -0.08 0.01 -0.04 2.99 2.53 1vndA9 LYS 8 HE3 -0.40 0.03 -0.07 -0.04 2.99 2.50 1vndA9 LYS 9 H -0.03 -0.30 -0.09 -0.55 8.42 7.44 1vndA9 LYS 9 HA -0.01 0.24 0.79 -0.75 4.32 4.58 1vndA9 LYS 9 HB2 -0.06 0.07 -0.08 -0.04 1.87 1.76 1vndA9 LYS 9 HB3 0.01 -0.09 0.07 -0.04 1.79 1.73 1vndA9 LYS 9 HG2 0.07 -0.03 -0.20 -0.04 1.46 1.25 1vndA9 LYS 9 HG3 0.04 0.08 -0.02 -0.04 1.46 1.52 1vndA9 LYS 9 HD2 0.04 0.07 -0.01 -0.04 1.69 1.75 1vndA9 LYS 9 HD3 0.16 -0.05 -0.05 -0.04 1.68 1.71 1vndA9 LYS 9 HE2 0.54 -0.02 -0.01 -0.04 2.99 3.45 1vndA9 LYS 9 HE3 0.22 -0.05 -0.06 -0.04 2.99 3.06 1vndA9 ARG 10 H 0.00 0.09 0.06 -0.55 8.46 8.06 1vndA9 ARG 10 HA 0.01 0.17 0.74 -0.75 4.34 4.50 1vndA9 ARG 10 HB2 0.03 0.07 -0.30 -0.04 1.90 1.66 1vndA9 ARG 10 HB3 0.02 -0.16 -0.13 -0.04 1.80 1.49 1vndA9 ARG 10 HG2 0.01 0.01 -0.18 -0.04 1.67 1.47 1vndA9 ARG 10 HG3 0.00 0.04 -0.36 -0.04 1.67 1.31 1vndA9 ARG 10 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1vndA9 ARG 10 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1vndA9 LYS 11 H 0.01 0.05 0.01 -0.55 8.42 7.93 1vndA9 LYS 11 HA -0.00 0.09 0.30 -0.75 4.32 3.96 1vndA9 LYS 11 HB2 -0.01 0.07 0.05 -0.04 1.87 1.94 1vndA9 LYS 11 HB3 -0.01 0.15 0.17 -0.04 1.79 2.06 1vndA9 LYS 11 HG2 -0.01 0.02 0.07 -0.04 1.46 1.50 1vndA9 LYS 11 HG3 -0.01 -0.05 -0.16 -0.04 1.46 1.21 1vndA9 LYS 11 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.55 1vndA9 LYS 11 HD3 -0.01 0.03 0.00 -0.04 1.68 1.66 1vndA9 LYS 11 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1vndA9 LYS 11 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1vndA9 ARG 12 H -0.00 0.18 0.23 -0.55 8.46 8.31 1vndA9 ARG 12 HA -0.01 0.07 0.35 -0.75 4.34 3.99 1vndA9 ARG 12 HB2 -0.01 -0.00 0.08 -0.04 1.90 1.93 1vndA9 ARG 12 HB3 -0.01 0.05 0.06 -0.04 1.80 1.86 1vndA9 ARG 12 HG2 -0.01 0.00 -0.03 -0.04 1.67 1.59 1vndA9 ARG 12 HG3 -0.02 0.05 -0.18 -0.04 1.67 1.48 1vndA9 ARG 12 HD2 0.00 0.05 0.27 -0.04 3.22 3.49 1vndA9 ARG 12 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.20 1vndA9 ARG 13 H -0.00 0.07 -0.04 -0.55 8.46 7.93 1vndA9 ARG 13 HA -0.06 -0.06 0.36 -0.75 4.34 3.81 1vndA9 ARG 13 HB2 -0.01 0.01 -0.01 -0.04 1.90 1.86 1vndA9 ARG 13 HB3 0.00 0.03 -0.26 -0.04 1.80 1.53 1vndA9 ARG 13 HG2 0.08 0.03 -0.08 -0.04 1.67 1.65 1vndA9 ARG 13 HG3 0.04 -0.07 -0.22 -0.04 1.67 1.38 1vndA9 ARG 13 HD2 0.18 -0.02 0.03 -0.04 3.22 3.37 1vndA9 ARG 13 HD3 0.16 0.08 -0.11 -0.04 3.22 3.31 1vndA9 VAL 14 H -0.31 0.02 0.11 -0.55 8.24 7.51 1vndA9 VAL 14 HA -0.65 -0.10 0.43 -0.75 4.13 3.06 1vndA9 VAL 14 HB -0.21 -0.00 -0.00 -0.04 2.12 1.87 1vndA9 VAL 14 HG13 -0.07 0.03 -0.10 -0.04 0.97 0.79 1vndA9 VAL 14 HG23 -0.16 -0.02 -0.04 -0.04 0.95 0.68 1vndA9 LEU 15 H -0.26 0.25 0.14 -0.55 8.37 7.96 1vndA9 LEU 15 HA -0.37 -0.11 0.23 -0.75 4.35 3.35 1vndA9 LEU 15 HB2 -0.08 0.09 -0.03 -0.04 1.64 1.58 1vndA9 LEU 15 HB3 -0.06 0.06 -0.11 -0.04 1.64 1.50 1vndA9 LEU 15 HG -0.12 -0.10 -0.48 -0.04 1.64 0.90 1vndA9 LEU 15 HD13 -0.04 0.04 -0.16 -0.04 0.93 0.73 1vndA9 LEU 15 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1vndA9 PHE 16 H -0.05 0.15 0.18 -0.55 8.34 8.06 1vndA9 PHE 16 HA -0.00 0.11 0.73 -0.75 4.62 4.71 1vndA9 PHE 16 HB2 0.02 0.05 0.10 -0.04 3.15 3.28 1vndA9 PHE 16 HB3 -0.01 -0.05 0.11 -0.04 3.06 3.07 1vndA9 PHE 16 HD2 0.02 0.12 0.05 -0.04 7.28 7.43 1vndA9 PHE 16 HE2 0.07 0.06 -0.00 -0.04 7.38 7.47 1vndA9 PHE 16 HZ 0.05 0.02 -0.03 -0.04 7.32 7.33 1vndA9 THR 17 H 0.16 0.07 0.24 -0.55 8.28 8.21 1vndA9 THR 17 HA 0.06 0.27 0.78 -0.75 4.39 4.76 1vndA9 THR 17 HB 0.03 -0.00 0.22 -0.04 4.32 4.52 1vndA9 THR 17 HG23 0.03 -0.04 0.07 -0.04 1.22 1.24 1vndA9 LYS 18 H 0.01 0.26 0.16 -0.55 8.42 8.30 1vndA9 LYS 18 HA 0.02 0.07 0.42 -0.75 4.32 4.09 1vndA9 LYS 18 HB2 -0.06 0.06 0.17 -0.04 1.87 2.00 1vndA9 LYS 18 HB3 -0.01 0.05 0.08 -0.04 1.79 1.88 1vndA9 LYS 18 HG2 -0.04 0.07 0.04 -0.04 1.46 1.49 1vndA9 LYS 18 HG3 -0.01 -0.03 0.10 -0.04 1.46 1.48 1vndA9 LYS 18 HD2 -0.04 -0.06 -0.15 -0.04 1.69 1.39 1vndA9 LYS 18 HD3 -0.10 0.04 -0.07 -0.04 1.68 1.50 1vndA9 LYS 18 HE2 -0.05 0.03 -0.02 -0.04 2.99 2.91 1vndA9 LYS 18 HE3 -0.05 0.03 0.00 -0.04 2.99 2.93 1vndA9 ALA 19 H 0.01 0.00 -0.28 -0.55 8.40 7.58 1vndA9 ALA 19 HA 0.05 0.20 0.74 -0.75 4.34 4.57 1vndA9 ALA 19 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 1vndA9 GLN 20 H -0.01 0.08 -0.03 -0.55 8.47 7.97 1vndA9 GLN 20 HA -0.17 0.15 0.31 -0.75 4.36 3.89 1vndA9 GLN 20 HB2 -0.09 -0.02 0.20 -0.04 2.15 2.20 1vndA9 GLN 20 HB3 -0.51 0.06 0.03 -0.04 2.02 1.56 1vndA9 GLN 20 HG2 0.04 -0.13 0.11 -0.04 2.40 2.37 1vndA9 GLN 20 HG3 0.22 -0.01 0.12 -0.04 2.39 2.67 1vndA9 GLN 20 HE21 0.04 -0.12 0.06 -0.04 6.97 6.92 1vndA9 GLN 20 HE22 0.02 0.54 0.07 -0.04 7.69 8.28 1vndA9 THR 21 H -0.07 0.35 0.06 -0.55 8.28 8.07 1vndA9 THR 21 HA -0.24 0.09 0.32 -0.75 4.39 3.81 1vndA9 THR 21 HB 0.03 0.01 -0.02 -0.04 4.32 4.30 1vndA9 THR 21 HG23 0.06 0.01 -0.11 -0.04 1.22 1.15 1vndA9 TYR 22 H 0.08 0.04 -0.45 -0.55 8.29 7.41 1vndA9 TYR 22 HA -0.04 0.07 0.30 -0.75 4.56 4.14 1vndA9 TYR 22 HB2 -0.03 0.09 0.06 -0.04 3.06 3.14 1vndA9 TYR 22 HB3 -0.05 0.08 -0.01 -0.04 2.98 2.95 1vndA9 TYR 22 HD2 -0.02 -0.00 0.01 -0.04 7.15 7.10 1vndA9 TYR 22 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.79 1vndA9 GLU 23 H -0.04 0.35 -0.19 -0.55 8.60 8.17 1vndA9 GLU 23 HA -0.26 0.04 0.32 -0.75 4.29 3.63 1vndA9 GLU 23 HB2 -0.13 0.07 0.11 -0.04 2.09 2.11 1vndA9 GLU 23 HB3 -0.11 -0.03 0.01 -0.04 1.99 1.82 1vndA9 GLU 23 HG2 0.05 0.12 0.09 -0.04 2.34 2.56 1vndA9 GLU 23 HG3 -0.03 -0.00 0.01 -0.04 2.34 2.28 1vndA9 LEU 24 H -0.33 0.36 -0.18 -0.55 8.37 7.67 1vndA9 LEU 24 HA -0.28 0.04 0.46 -0.75 4.35 3.82 1vndA9 LEU 24 HB2 -0.94 0.07 0.07 -0.04 1.64 0.79 1vndA9 LEU 24 HB3 -2.37 0.01 -0.04 -0.04 1.64 -0.80 1vndA9 LEU 24 HG -0.61 0.15 0.07 -0.04 1.64 1.21 1vndA9 LEU 24 HD13 -1.42 -0.03 -0.08 -0.04 0.93 -0.64 1vndA9 LEU 24 HD23 -0.40 -0.02 -0.04 -0.04 0.89 0.39 1vndA9 GLU 25 H -0.20 0.38 -0.17 -0.55 8.60 8.07 1vndA9 GLU 25 HA 0.13 0.08 0.49 -0.75 4.29 4.24 1vndA9 GLU 25 HB2 -0.03 0.15 0.12 -0.04 2.09 2.29 1vndA9 GLU 25 HB3 0.05 -0.03 0.00 -0.04 1.99 1.97 1vndA9 GLU 25 HG2 0.02 -0.06 -0.00 -0.04 2.34 2.26 1vndA9 GLU 25 HG3 0.04 0.02 0.00 -0.04 2.34 2.36 1vndA9 ARG 26 H -0.13 0.31 -0.17 -0.55 8.46 7.91 1vndA9 ARG 26 HA -0.05 0.08 0.55 -0.75 4.34 4.16 1vndA9 ARG 26 HB2 -0.14 0.04 0.01 -0.04 1.90 1.77 1vndA9 ARG 26 HB3 -0.13 -0.03 0.03 -0.04 1.80 1.62 1vndA9 ARG 26 HG2 -0.40 0.03 0.05 -0.04 1.67 1.32 1vndA9 ARG 26 HG3 -0.33 0.03 0.13 -0.04 1.67 1.45 1vndA9 ARG 26 HD2 -0.41 -0.02 -0.03 -0.04 3.22 2.73 1vndA9 ARG 26 HD3 -1.18 -0.04 -0.11 -0.04 3.22 1.84 1vndA9 ARG 27 H -0.01 0.38 -0.09 -0.55 8.46 8.19 1vndA9 ARG 27 HA -0.01 0.04 0.45 -0.75 4.34 4.07 1vndA9 ARG 27 HB2 0.15 0.07 -0.05 -0.04 1.90 2.03 1vndA9 ARG 27 HB3 -0.05 -0.05 0.02 -0.04 1.80 1.68 1vndA9 ARG 27 HG2 -0.01 0.21 0.06 -0.04 1.67 1.88 1vndA9 ARG 27 HG3 -0.07 -0.05 -0.04 -0.04 1.67 1.47 1vndA9 ARG 27 HD2 -0.06 -0.01 -0.02 -0.04 3.22 3.09 1vndA9 ARG 27 HD3 -0.05 -0.03 -0.01 -0.04 3.22 3.08 1vndA9 PHE 28 H 0.27 0.21 -0.34 -0.55 8.34 7.93 1vndA9 PHE 28 HA 0.28 0.25 0.70 -0.75 4.62 5.10 1vndA9 PHE 28 HB2 0.21 0.05 0.11 -0.04 3.15 3.48 1vndA9 PHE 28 HB3 0.14 0.01 0.02 -0.04 3.06 3.19 1vndA9 PHE 28 HD2 0.01 -0.04 -0.05 -0.04 7.28 7.16 1vndA9 PHE 28 HE2 0.07 0.00 0.06 -0.04 7.38 7.47 1vndA9 PHE 28 HZ 0.02 -0.12 0.08 -0.04 7.32 7.26 1vndA9 ARG 29 H 0.13 0.25 -0.22 -0.55 8.46 8.06 1vndA9 ARG 29 HA 0.10 0.06 0.55 -0.75 4.34 4.29 1vndA9 ARG 29 HB2 0.05 0.09 0.21 -0.04 1.90 2.22 1vndA9 ARG 29 HB3 0.04 -0.07 0.01 -0.04 1.80 1.74 1vndA9 ARG 29 HG2 0.13 0.02 0.03 -0.04 1.67 1.81 1vndA9 ARG 29 HG3 0.07 -0.06 0.04 -0.04 1.67 1.67 1vndA9 ARG 29 HD2 0.08 0.04 0.10 -0.04 3.22 3.40 1vndA9 ARG 29 HD3 0.08 -0.03 0.02 -0.04 3.22 3.25 1vndA9 GLN 30 H -0.01 0.23 -0.20 -0.55 8.47 7.95 1vndA9 GLN 30 HA -0.02 0.07 0.65 -0.75 4.36 4.30 1vndA9 GLN 30 HB2 -0.03 0.02 0.06 -0.04 2.15 2.15 1vndA9 GLN 30 HB3 -0.03 -0.08 0.02 -0.04 2.02 1.89 1vndA9 GLN 30 HG2 -0.02 0.15 -0.00 -0.04 2.40 2.49 1vndA9 GLN 30 HG3 -0.03 -0.08 -0.03 -0.04 2.39 2.21 1vndA9 GLN 30 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 1vndA9 GLN 30 HE22 -0.00 -0.03 -0.03 -0.04 7.69 7.59 1vndA9 GLN 31 H -0.10 0.50 -0.11 -0.55 8.47 8.21 1vndA9 GLN 31 HA -0.08 0.06 0.43 -0.75 4.36 4.02 1vndA9 GLN 31 HB2 -0.06 -0.14 0.16 -0.04 2.15 2.06 1vndA9 GLN 31 HB3 -0.05 0.06 0.05 -0.04 2.02 2.04 1vndA9 GLN 31 HG2 -0.07 -0.06 -0.17 -0.04 2.40 2.05 1vndA9 GLN 31 HG3 -0.12 0.06 -0.24 -0.04 2.39 2.05 1vndA9 GLN 31 HE21 -0.04 0.01 0.08 -0.04 6.97 6.98 1vndA9 GLN 31 HE22 -0.05 -0.14 0.06 -0.04 7.69 7.53 1vndA9 ARG 32 H -0.08 0.01 0.19 -0.55 8.46 8.03 1vndA9 ARG 32 HA -0.62 0.24 0.79 -0.75 4.34 3.99 1vndA9 ARG 32 HB2 0.14 -0.06 0.05 -0.04 1.90 1.99 1vndA9 ARG 32 HB3 -0.06 0.00 0.06 -0.04 1.80 1.76 1vndA9 ARG 32 HG2 -0.03 -0.04 0.00 -0.04 1.67 1.56 1vndA9 ARG 32 HG3 0.05 -0.04 0.00 -0.04 1.67 1.63 1vndA9 ARG 32 HD2 -0.01 -0.05 0.00 -0.04 3.22 3.13 1vndA9 ARG 32 HD3 -0.31 0.23 -0.26 -0.04 3.22 2.83 1vndA9 TYR 33 H 0.02 0.05 0.19 -0.55 8.29 7.99 1vndA9 TYR 33 HA -0.07 0.18 0.78 -0.75 4.56 4.70 1vndA9 TYR 33 HB2 -0.03 -0.03 0.03 -0.04 3.06 2.99 1vndA9 TYR 33 HB3 -0.03 -0.04 -0.06 -0.04 2.98 2.81 1vndA9 TYR 33 HD2 0.01 -0.06 -0.07 -0.04 7.15 6.98 1vndA9 TYR 33 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.82 1vndA9 LEU 34 H -0.02 0.33 0.06 -0.55 8.37 8.19 1vndA9 LEU 34 HA -0.06 0.04 0.68 -0.75 4.35 4.26 1vndA9 LEU 34 HB2 -0.16 -0.04 -0.14 -0.04 1.64 1.26 1vndA9 LEU 34 HB3 -0.16 0.11 -0.09 -0.04 1.64 1.46 1vndA9 LEU 34 HG -0.39 0.06 -0.16 -0.04 1.64 1.10 1vndA9 LEU 34 HD13 -0.68 0.03 -0.35 -0.04 0.93 -0.11 1vndA9 LEU 34 HD23 -0.62 -0.01 -0.07 -0.04 0.89 0.15 1vndA9 SER 35 H -0.03 0.15 0.13 -0.55 8.46 8.17 1vndA9 SER 35 HA 0.01 0.18 0.58 -0.75 4.49 4.50 1vndA9 SER 35 HB2 -0.01 0.02 0.05 -0.04 3.95 3.96 1vndA9 SER 35 HB3 -0.00 -0.00 0.13 -0.04 3.93 4.01 1vndA9 ALA 36 H 0.00 0.20 0.16 -0.55 8.40 8.21 1vndA9 ALA 36 HA 0.00 -0.02 0.29 -0.75 4.34 3.86 1vndA9 ALA 36 HB3 0.01 0.05 0.11 -0.04 1.41 1.53 1vndA9 PRO 37 HA 0.01 0.12 0.53 -0.51 4.44 4.58 1vndA9 PRO 37 HB2 -0.03 0.03 0.02 -0.04 2.28 2.25 1vndA9 PRO 37 HB3 -0.03 0.08 0.08 -0.04 2.02 2.11 1vndA9 PRO 37 HG2 -0.02 0.07 0.03 -0.04 2.03 2.07 1vndA9 PRO 37 HG3 -0.01 0.07 0.02 -0.04 2.03 2.07 1vndA9 PRO 37 HD2 -0.02 0.08 -0.13 -0.04 3.68 3.57 1vndA9 PRO 37 HD3 -0.01 0.08 0.06 -0.04 3.65 3.75 1vndA9 GLU 38 H -0.03 0.30 -0.01 -0.55 8.60 8.32 1vndA9 GLU 38 HA -0.04 0.15 0.74 -0.75 4.29 4.39 1vndA9 GLU 38 HB2 -0.06 0.04 0.04 -0.04 2.09 2.06 1vndA9 GLU 38 HB3 -0.07 0.04 0.02 -0.04 1.99 1.94 1vndA9 GLU 38 HG2 -0.05 -0.04 0.04 -0.04 2.34 2.25 1vndA9 GLU 38 HG3 -0.05 0.06 0.07 -0.04 2.34 2.38 1vndA9 ARG 39 H -0.03 0.37 -0.10 -0.55 8.46 8.15 1vndA9 ARG 39 HA -0.08 0.14 0.38 -0.75 4.34 4.02 1vndA9 ARG 39 HB2 -0.07 0.15 -0.37 -0.04 1.90 1.57 1vndA9 ARG 39 HB3 -0.02 -0.09 -0.22 -0.04 1.80 1.42 1vndA9 ARG 39 HG2 -0.02 -0.07 -0.25 -0.04 1.67 1.29 1vndA9 ARG 39 HG3 -0.12 0.03 -0.08 -0.04 1.67 1.47 1vndA9 ARG 39 HD2 0.01 -0.02 -0.09 -0.04 3.22 3.08 1vndA9 ARG 39 HD3 -0.03 0.23 0.01 -0.04 3.22 3.38 1vndA9 GLU 40 H 0.01 0.36 -0.07 -0.55 8.60 8.36 1vndA9 GLU 40 HA 0.01 0.06 0.46 -0.75 4.29 4.06 1vndA9 GLU 40 HB2 0.03 0.18 0.08 -0.04 2.09 2.33 1vndA9 GLU 40 HB3 0.02 -0.00 0.07 -0.04 1.99 2.04 1vndA9 GLU 40 HG2 0.01 -0.07 0.12 -0.04 2.34 2.36 1vndA9 GLU 40 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 1vndA9 HIS 41 H 0.10 0.12 -0.49 -0.55 8.41 7.60 1vndA9 HIS 41 HA -0.02 0.11 0.51 -0.75 4.63 4.48 1vndA9 HIS 41 HB2 -0.02 0.19 0.09 -0.04 3.26 3.49 1vndA9 HIS 41 HB3 -0.03 0.06 0.01 -0.04 3.20 3.20 1vndA9 HIS 41 HD2 -0.01 0.00 0.03 -0.04 6.97 6.95 1vndA9 HIS 41 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 1vndA9 LEU 42 H 0.04 0.22 -0.42 -0.55 8.37 7.66 1vndA9 LEU 42 HA 0.00 0.10 0.53 -0.75 4.35 4.22 1vndA9 LEU 42 HB2 -0.02 0.16 0.12 -0.04 1.64 1.86 1vndA9 LEU 42 HB3 -0.04 0.14 0.09 -0.04 1.64 1.79 1vndA9 LEU 42 HG -0.06 0.04 -0.03 -0.04 1.64 1.55 1vndA9 LEU 42 HD13 -0.06 -0.02 -0.17 -0.04 0.93 0.64 1vndA9 LEU 42 HD23 -0.05 -0.01 0.00 -0.04 0.89 0.80 1vndA9 ALA 43 H -0.02 0.20 -0.36 -0.55 8.40 7.68 1vndA9 ALA 43 HA -0.03 0.04 0.42 -0.75 4.34 4.02 1vndA9 ALA 43 HB3 0.00 0.05 -0.11 -0.04 1.41 1.31 1vndA9 SER 44 H -0.06 0.22 -0.32 -0.55 8.46 7.76 1vndA9 SER 44 HA -0.05 0.12 0.70 -0.75 4.49 4.50 1vndA9 SER 44 HB2 -0.18 0.04 0.10 -0.04 3.95 3.87 1vndA9 SER 44 HB3 -0.11 -0.00 0.05 -0.04 3.93 3.82 1vndA9 LEU 45 H -0.10 0.16 -0.34 -0.55 8.37 7.54 1vndA9 LEU 45 HA -0.09 0.08 0.50 -0.75 4.35 4.09 1vndA9 LEU 45 HB2 -0.09 0.14 0.15 -0.04 1.64 1.81 1vndA9 LEU 45 HB3 -0.04 0.01 0.13 -0.04 1.64 1.70 1vndA9 LEU 45 HG -0.02 -0.01 -0.15 -0.04 1.64 1.43 1vndA9 LEU 45 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 1vndA9 LEU 45 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1vndA9 ILE 46 H -0.04 0.17 -0.25 -0.55 8.25 7.58 1vndA9 ILE 46 HA -0.02 0.16 0.68 -0.75 4.18 4.24 1vndA9 ILE 46 HB -0.05 0.04 -0.03 -0.04 1.89 1.81 1vndA9 ILE 46 HG12 -0.06 0.08 -0.00 -0.04 1.49 1.47 1vndA9 ILE 46 HG13 -0.06 -0.03 -0.35 -0.04 1.21 0.74 1vndA9 ILE 46 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1vndA9 ILE 46 HD13 -0.17 -0.04 -0.07 -0.04 0.88 0.57 1vndA9 ARG 47 H -0.03 0.07 -0.33 -0.55 8.46 7.62 1vndA9 ARG 47 HA -0.01 0.11 0.30 -0.75 4.34 3.99 1vndA9 ARG 47 HB2 -0.01 0.01 -0.39 -0.04 1.90 1.48 1vndA9 ARG 47 HB3 0.01 0.12 0.33 -0.04 1.80 2.21 1vndA9 ARG 47 HG2 0.00 -0.04 0.01 -0.04 1.67 1.61 1vndA9 ARG 47 HG3 0.01 -0.04 0.02 -0.04 1.67 1.62 1vndA9 ARG 47 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.11 1vndA9 ARG 47 HD3 -0.01 0.05 -0.00 -0.04 3.22 3.22 1vndA9 LEU 48 H -0.00 0.57 0.25 -0.55 8.37 8.63 1vndA9 LEU 48 HA 0.04 0.15 0.67 -0.75 4.35 4.45 1vndA9 LEU 48 HB2 0.01 -0.01 -0.01 -0.04 1.64 1.60 1vndA9 LEU 48 HB3 0.06 -0.20 0.18 -0.04 1.64 1.64 1vndA9 LEU 48 HG 0.02 0.04 -0.55 -0.04 1.64 1.11 1vndA9 LEU 48 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.71 1vndA9 LEU 48 HD23 0.16 0.03 0.03 -0.04 0.89 1.07 1vndA9 THR 49 H 0.05 0.10 0.18 -0.55 8.28 8.07 1vndA9 THR 49 HA 0.03 0.28 0.77 -0.75 4.39 4.71 1vndA9 THR 49 HB 0.04 0.13 0.06 -0.04 4.32 4.50 1vndA9 THR 49 HG23 0.04 -0.04 0.07 -0.04 1.22 1.24 1vndA9 PRO 50 HA 0.04 0.09 0.42 -0.51 4.44 4.48 1vndA9 PRO 50 HB2 0.03 0.04 0.05 -0.04 2.28 2.37 1vndA9 PRO 50 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 1vndA9 PRO 50 HG2 0.02 0.09 0.09 -0.04 2.03 2.18 1vndA9 PRO 50 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1vndA9 PRO 50 HD2 0.03 0.12 0.25 -0.04 3.68 4.04 1vndA9 PRO 50 HD3 0.02 0.29 0.18 -0.04 3.65 4.10 1vndA9 THR 51 H 0.05 0.10 -0.26 -0.55 8.28 7.62 1vndA9 THR 51 HA 0.07 0.15 0.54 -0.75 4.39 4.40 1vndA9 THR 51 HB 0.06 0.01 0.03 -0.04 4.32 4.37 1vndA9 THR 51 HG23 0.04 0.02 -0.01 -0.04 1.22 1.22 1vndA9 GLN 52 H 0.09 0.11 -0.09 -0.55 8.47 8.03 1vndA9 GLN 52 HA 0.14 0.17 0.57 -0.75 4.36 4.48 1vndA9 GLN 52 HB2 0.18 0.06 0.07 -0.04 2.15 2.41 1vndA9 GLN 52 HB3 0.11 0.00 0.07 -0.04 2.02 2.16 1vndA9 GLN 52 HG2 0.09 0.01 0.16 -0.04 2.40 2.63 1vndA9 GLN 52 HG3 0.13 0.06 -0.13 -0.04 2.39 2.41 1vndA9 GLN 52 HE21 0.23 0.01 -0.01 -0.04 6.97 7.15 1vndA9 GLN 52 HE22 0.12 0.04 0.00 -0.04 7.69 7.82 1vndA9 VAL 53 H 0.11 0.27 -0.10 -0.55 8.24 7.97 1vndA9 VAL 53 HA 0.21 0.11 0.57 -0.75 4.13 4.26 1vndA9 VAL 53 HB 0.06 0.00 0.02 -0.04 2.12 2.16 1vndA9 VAL 53 HG13 0.06 0.03 0.01 -0.04 0.97 1.02 1vndA9 VAL 53 HG23 0.12 0.02 -0.09 -0.04 0.95 0.96 1vndA9 LYS 54 H 0.14 0.27 -0.25 -0.55 8.42 8.02 1vndA9 LYS 54 HA 0.18 0.06 0.43 -0.75 4.32 4.24 1vndA9 LYS 54 HB2 0.09 0.03 0.15 -0.04 1.87 2.09 1vndA9 LYS 54 HB3 0.10 0.03 0.21 -0.04 1.79 2.10 1vndA9 LYS 54 HG2 0.08 -0.03 0.02 -0.04 1.46 1.49 1vndA9 LYS 54 HG3 0.10 0.05 -0.09 -0.04 1.46 1.47 1vndA9 LYS 54 HD2 0.09 0.00 -0.03 -0.04 1.69 1.70 1vndA9 LYS 54 HD3 0.12 -0.01 -0.12 -0.04 1.68 1.63 1vndA9 LYS 54 HE2 0.12 -0.01 0.07 -0.04 2.99 3.13 1vndA9 LYS 54 HE3 0.09 -0.03 0.02 -0.04 2.99 3.03 1vndA9 ILE 55 H 0.16 0.33 -0.23 -0.55 8.25 7.95 1vndA9 ILE 55 HA 0.12 0.09 0.63 -0.75 4.18 4.27 1vndA9 ILE 55 HB 0.08 0.02 0.14 -0.04 1.89 2.09 1vndA9 ILE 55 HG12 0.09 -0.03 -0.09 -0.04 1.49 1.41 1vndA9 ILE 55 HG13 0.10 0.21 0.10 -0.04 1.21 1.58 1vndA9 ILE 55 HG23 0.11 0.00 -0.01 -0.04 0.93 0.99 1vndA9 ILE 55 HD13 0.06 -0.01 0.01 -0.04 0.88 0.90 1vndA9 TRP 56 H 0.35 0.28 -0.31 -0.55 7.97 7.74 1vndA9 TRP 56 HA 0.00 0.09 0.71 -0.75 4.62 4.66 1vndA9 TRP 56 HB2 0.02 0.10 0.15 -0.04 3.23 3.46 1vndA9 TRP 56 HB3 -0.01 0.07 0.11 -0.04 3.23 3.35 1vndA9 TRP 56 HD1 0.04 -0.03 0.03 -0.04 7.22 7.22 1vndA9 TRP 56 HE1 -0.08 0.01 0.07 -0.04 10.20 10.17 1vndA9 TRP 56 HE3 -1.29 0.04 -0.37 -0.04 7.59 5.93 1vndA9 TRP 56 HZ2 -0.58 -0.05 -0.06 -0.04 7.44 6.71 1vndA9 TRP 56 HZ3 -0.83 0.09 -0.08 -0.04 7.13 6.27 1vndA9 TRP 56 HH2 -0.79 0.02 -0.19 -0.04 7.19 6.19 1vndA9 PHE 57 H 0.49 0.38 -0.08 -0.55 8.34 8.57 1vndA9 PHE 57 HA 0.29 0.10 0.49 -0.75 4.62 4.74 1vndA9 PHE 57 HB2 0.16 0.07 0.13 -0.04 3.15 3.47 1vndA9 PHE 57 HB3 0.07 0.04 0.07 -0.04 3.06 3.20 1vndA9 PHE 57 HD2 0.25 0.17 0.04 -0.04 7.28 7.70 1vndA9 PHE 57 HE2 0.03 0.01 -0.14 -0.04 7.38 7.25 1vndA9 PHE 57 HZ 0.03 0.02 -0.03 -0.04 7.32 7.29 1vndA9 GLN 58 H 0.16 0.11 -0.31 -0.55 8.47 7.88 1vndA9 GLN 58 HA 0.08 0.08 0.59 -0.75 4.36 4.35 1vndA9 GLN 58 HB2 0.11 0.14 0.15 -0.04 2.15 2.51 1vndA9 GLN 58 HB3 0.06 0.05 0.08 -0.04 2.02 2.18 1vndA9 GLN 58 HG2 0.03 0.02 -0.04 -0.04 2.40 2.37 1vndA9 GLN 58 HG3 0.07 -0.03 0.06 -0.04 2.39 2.45 1vndA9 GLN 58 HE21 0.09 0.03 -0.03 -0.04 6.97 7.02 1vndA9 GLN 58 HE22 0.07 -0.05 -0.04 -0.04 7.69 7.63 1vndA9 ASN 59 H -0.08 0.16 -0.34 -0.55 8.53 7.73 1vndA9 ASN 59 HA -0.07 0.13 0.64 -0.75 4.76 4.70 1vndA9 ASN 59 HB2 -0.20 0.04 0.12 -0.04 2.88 2.80 1vndA9 ASN 59 HB3 -0.12 -0.06 -0.09 -0.04 2.79 2.47 1vndA9 ASN 59 HD21 -0.03 -0.17 0.07 -0.04 7.03 6.86 1vndA9 ASN 59 HD22 0.00 -0.03 0.14 -0.04 7.74 7.81 1vndA9 HIS 60 H -0.42 0.41 -0.02 -0.55 8.41 7.84 1vndA9 HIS 60 HA -0.50 0.08 0.36 -0.75 4.63 3.81 1vndA9 HIS 60 HB2 -1.81 0.13 0.14 -0.04 3.26 1.68 1vndA9 HIS 60 HB3 -1.34 0.00 0.02 -0.04 3.20 1.84 1vndA9 HIS 60 HD2 -0.64 0.02 0.04 -0.04 6.97 6.35 1vndA9 HIS 60 HE1 -0.14 -0.10 -0.39 -0.04 7.75 7.08 1vndA9 ARG 61 H -0.20 0.13 -0.61 -0.55 8.46 7.22 1vndA9 ARG 61 HA -0.34 0.13 0.48 -0.75 4.34 3.85 1vndA9 ARG 61 HB2 0.10 -0.14 -0.02 -0.04 1.90 1.79 1vndA9 ARG 61 HB3 0.20 0.13 0.04 -0.04 1.80 2.13 1vndA9 ARG 61 HG2 0.04 -0.02 -0.01 -0.04 1.67 1.64 1vndA9 ARG 61 HG3 -0.04 0.09 -0.24 -0.04 1.67 1.45 1vndA9 ARG 61 HD2 -0.10 0.14 -0.01 -0.04 3.22 3.20 1vndA9 ARG 61 HD3 -0.20 -0.12 -0.09 -0.04 3.22 2.77 1vndA9 TYR 62 H -0.19 0.27 -0.13 -0.55 8.29 7.68 1vndA9 TYR 62 HA -0.10 0.06 0.84 -0.75 4.56 4.61 1vndA9 TYR 62 HB2 -0.24 0.07 -0.15 -0.04 3.06 2.71 1vndA9 TYR 62 HB3 -0.13 0.02 -0.03 -0.04 2.98 2.81 1vndA9 TYR 62 HD2 -0.19 0.03 0.00 -0.04 7.15 6.95 1vndA9 TYR 62 HE2 -0.12 0.04 0.06 -0.04 6.85 6.78 1vndA9 LYS 63 H -0.05 0.10 -0.22 -0.55 8.42 7.69 1vndA9 LYS 63 HA -0.02 -0.05 0.28 -0.75 4.32 3.78 1vndA9 LYS 63 HB2 -0.03 0.16 0.13 -0.04 1.87 2.09 1vndA9 LYS 63 HB3 -0.09 -0.03 0.23 -0.04 1.79 1.87 1vndA9 LYS 63 HG2 -0.10 0.20 0.00 -0.04 1.46 1.52 1vndA9 LYS 63 HG3 0.03 -0.02 -0.26 -0.04 1.46 1.16 1vndA9 LYS 63 HD2 0.02 0.02 -0.00 -0.04 1.69 1.70 1vndA9 LYS 63 HD3 0.01 0.02 0.04 -0.04 1.68 1.72 1vndA9 LYS 63 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 1vndA9 LYS 63 HE3 -0.02 -0.12 -0.05 -0.04 2.99 2.75 1vndA9 THR 64 H 0.04 0.18 0.28 -0.55 8.28 8.24 1vndA9 THR 64 HA 0.03 0.19 0.72 -0.75 4.39 4.56 1vndA9 THR 64 HB 0.03 -0.01 0.10 -0.04 4.32 4.41 1vndA9 THR 64 HG23 0.11 0.02 0.01 -0.04 1.22 1.32 1vndA9 LYS 65 H 0.07 -0.00 0.11 -0.55 8.42 8.04 1vndA9 LYS 65 HA 0.07 0.13 0.15 -0.75 4.32 3.93 1vndA9 LYS 65 HB2 0.07 0.04 0.07 -0.04 1.87 2.01 1vndA9 LYS 65 HB3 0.14 0.06 0.11 -0.04 1.79 2.06 1vndA9 LYS 65 HG2 0.06 -0.11 0.04 -0.04 1.46 1.41 1vndA9 LYS 65 HG3 0.05 -0.01 -0.19 -0.04 1.46 1.26 1vndA9 LYS 65 HD2 0.07 0.02 -0.02 -0.04 1.69 1.72 1vndA9 LYS 65 HD3 0.13 0.05 0.02 -0.04 1.68 1.84 1vndA9 LYS 65 HE2 0.12 0.01 -0.02 -0.04 2.99 3.06 1vndA9 LYS 65 HE3 0.08 -0.03 -0.02 -0.04 2.99 2.98 1vndA9 ARG 66 H 0.01 0.05 -0.19 -0.55 8.46 7.77 1vndA9 ARG 66 HA -0.00 0.23 0.74 -0.75 4.34 4.55 1vndA9 ARG 66 HB2 0.01 -0.01 -0.18 -0.04 1.90 1.68 1vndA9 ARG 66 HB3 -0.01 -0.05 -0.06 -0.04 1.80 1.65 1vndA9 ARG 66 HG2 0.00 0.01 -0.03 -0.04 1.67 1.61 1vndA9 ARG 66 HG3 -0.01 -0.09 0.06 -0.04 1.67 1.60 1vndA9 ARG 66 HD2 0.01 -0.01 0.00 -0.04 3.22 3.17 1vndA9 ARG 66 HD3 0.01 0.13 0.07 -0.04 3.22 3.38 1vndA9 ALA 67 H -0.04 0.17 0.00 -0.55 8.40 7.99 1vndA9 ALA 67 HA -0.15 0.24 0.64 -0.75 4.34 4.32 1vndA9 ALA 67 HB3 -0.12 0.02 0.12 -0.04 1.41 1.38 1vndA9 GLN 68 H -0.06 0.31 -0.79 -0.55 8.47 7.38 1vndA9 GLN 68 HA -0.05 0.08 0.70 -0.75 4.36 4.33 1vndA9 GLN 68 HB2 -0.02 0.01 0.03 -0.04 2.15 2.13 1vndA9 GLN 68 HB3 -0.02 0.03 -0.02 -0.04 2.02 1.97 1vndA9 GLN 68 HG2 -0.01 -0.13 -0.12 -0.04 2.40 2.10 1vndA9 GLN 68 HG3 -0.01 0.05 -0.03 -0.04 2.39 2.36 1vndA9 GLN 68 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.85 1vndA9 GLN 68 HE22 0.03 0.05 -0.03 -0.04 7.69 7.69 1vndA9 ASN 69 H -0.10 0.27 -0.24 -0.55 8.53 7.92 1vndA9 ASN 69 HA -0.03 0.22 0.58 -0.75 4.76 4.78 1vndA9 ASN 69 HB2 -0.17 0.07 -0.23 -0.04 2.88 2.50 1vndA9 ASN 69 HB3 -0.28 -0.04 0.01 -0.04 2.79 2.44 1vndA9 ASN 69 HD21 0.03 -0.01 0.01 -0.04 7.03 7.02 1vndA9 ASN 69 HD22 -0.02 0.15 0.04 -0.04 7.74 7.87 1vndA9 GLU 70 H -0.02 0.11 -0.14 -0.55 8.60 8.01 1vndA9 GLU 70 HA 0.03 0.03 0.22 -0.75 4.29 3.81 1vndA9 GLU 70 HB2 0.01 0.03 0.01 -0.04 2.09 2.10 1vndA9 GLU 70 HB3 -0.00 -0.02 0.07 -0.04 1.99 2.01 1vndA9 GLU 70 HG2 -0.02 0.02 0.04 -0.04 2.34 2.33 1vndA9 GLU 70 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 1vndA9 LYS 71 H 0.02 0.19 0.00 -0.55 8.42 8.08 1vndA9 LYS 71 HA 0.04 0.10 0.89 -0.75 4.32 4.59 1vndA9 LYS 71 HB2 0.02 0.03 0.04 -0.04 1.87 1.92 1vndA9 LYS 71 HB3 0.02 0.01 0.05 -0.04 1.79 1.82 1vndA9 LYS 71 HG2 0.02 0.03 0.02 -0.04 1.46 1.50 1vndA9 LYS 71 HG3 0.01 0.02 0.01 -0.04 1.46 1.47 1vndA9 LYS 71 HD2 0.01 -0.10 0.09 -0.04 1.69 1.65 1vndA9 LYS 71 HD3 0.01 0.05 0.04 -0.04 1.68 1.74 1vndA9 LYS 71 HE2 -0.02 0.03 0.02 -0.04 2.99 2.98 1vndA9 LYS 71 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 1vndA9 GLY 72 H 0.06 0.16 -0.06 -0.55 8.43 8.05 1vndA9 GLY 72 HA2 0.06 0.02 0.29 -0.51 4.01 3.86 1vndA9 GLY 72 HA3 0.09 0.20 0.68 -0.51 4.01 4.47 1vndA9 TYR 73 H 0.20 0.39 -0.24 -0.55 8.29 8.09 1vndA9 TYR 73 HA 0.03 0.14 0.19 -0.75 4.56 4.17 1vndA9 TYR 73 HB2 0.02 0.10 0.06 -0.04 3.06 3.20 1vndA9 TYR 73 HB3 0.01 0.04 -0.09 -0.04 2.98 2.90 1vndA9 TYR 73 HD2 0.01 0.03 -0.05 -0.04 7.15 7.10 1vndA9 TYR 73 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 1vndA9 GLU 74 H 0.09 0.06 -0.36 -0.55 8.60 7.84 1vndA9 GLU 74 HA 0.02 0.15 0.63 -0.75 4.29 4.33 1vndA9 GLU 74 HB2 0.05 0.01 0.19 -0.04 2.09 2.29 1vndA9 GLU 74 HB3 0.03 0.00 0.13 -0.04 1.99 2.12 1vndA9 GLU 74 HG2 0.08 0.02 -0.05 -0.04 2.34 2.34 1vndA9 GLU 74 HG3 0.11 -0.00 -0.07 -0.04 2.34 2.33 1vndA9 GLY 75 H -0.05 0.33 -0.65 -0.55 8.43 7.51 1vndA9 GLY 75 HA2 0.00 0.02 0.40 -0.51 4.01 3.93 1vndA9 GLY 75 HA3 0.02 0.02 0.24 -0.51 4.01 3.78 1vndA9 HIS 76 H 0.07 0.40 0.05 -0.55 8.41 8.38 1vndA9 HIS 76 HA -0.08 0.18 0.80 -0.75 4.63 4.77 1vndA9 HIS 76 HB2 -0.03 -0.03 0.03 -0.04 3.26 3.19 1vndA9 HIS 76 HB3 -0.03 0.00 0.18 -0.04 3.20 3.31 1vndA9 HIS 76 HD2 -0.03 -0.01 0.01 -0.04 6.97 6.89 1vndA9 HIS 76 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.63 1vndA9 PRO 77 HA -0.89 0.10 0.42 -0.51 4.44 3.56 1vndA9 PRO 77 HB2 -0.71 -0.01 0.08 -0.04 2.28 1.60 1vndA9 PRO 77 HB3 -1.04 0.16 0.11 -0.04 2.02 1.21 1vndA9 PRO 77 HG2 -0.33 -0.01 0.07 -0.04 2.03 1.72 1vndA9 PRO 77 HG3 -0.28 0.03 0.05 -0.04 2.03 1.79 1vndA9 PRO 77 HD2 -0.34 0.10 0.17 -0.04 3.68 3.57 1vndA9 PRO 77 HD3 -0.25 0.13 -0.17 -0.04 3.65 3.33