============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 20 0.900 19.357 28.605 -8.751 -99.200 -91.000 PHE 27 1.000 20.171 40.790 -5.516 -99.200 -91.000 TRP 37 1.040 11.284 35.722 -1.694 -99.200 -91.000 TRP6 37 1.020 11.875 34.112 -0.017 -99.200 -91.000 HIS 44 0.900 -2.375 27.425 0.872 -99.200 -91.000 TYR 45 0.840 7.117 24.693 1.989 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prvA9 MET 1 HA 0.02 -0.16 0.30 -0.75 4.52 3.93 1prvA9 MET 1 HB2 0.06 0.01 0.14 -0.04 2.15 2.31 1prvA9 MET 1 HB3 0.03 -0.11 -0.01 -0.04 2.03 1.90 1prvA9 MET 1 HG2 0.08 -0.05 0.08 -0.04 2.63 2.70 1prvA9 MET 1 HG3 0.25 0.07 0.08 -0.04 2.56 2.91 1prvA9 MET 1 HE3 0.19 0.01 0.02 -0.04 2.10 2.28 1prvA9 ALA 2 H -0.24 0.35 0.13 -0.55 8.40 8.09 1prvA9 ALA 2 HA -0.04 -0.10 0.42 -0.75 4.34 3.87 1prvA9 ALA 2 HB3 -0.11 0.02 0.02 -0.04 1.41 1.29 1prvA9 THR 3 H 0.02 -0.02 0.19 -0.55 8.28 7.91 1prvA9 THR 3 HA 0.21 0.33 0.80 -0.75 4.39 4.97 1prvA9 THR 3 HB 0.10 0.03 0.18 -0.04 4.32 4.59 1prvA9 THR 3 HG23 0.02 0.07 -0.03 -0.04 1.22 1.23 1prvA9 ILE 4 H 0.25 0.29 0.14 -0.55 8.25 8.38 1prvA9 ILE 4 HA -0.25 0.12 0.34 -0.75 4.18 3.63 1prvA9 ILE 4 HB -0.32 0.13 0.13 -0.04 1.89 1.78 1prvA9 ILE 4 HG12 -0.17 -0.10 -0.07 -0.04 1.49 1.11 1prvA9 ILE 4 HG13 -0.35 0.02 0.06 -0.04 1.21 0.90 1prvA9 ILE 4 HG23 -0.02 0.01 -0.01 -0.04 0.93 0.87 1prvA9 ILE 4 HD13 -0.18 0.03 0.01 -0.04 0.88 0.69 1prvA9 LYS 5 H 0.00 0.08 -0.31 -0.55 8.42 7.64 1prvA9 LYS 5 HA -0.05 0.03 0.37 -0.75 4.32 3.91 1prvA9 LYS 5 HB2 -0.01 -0.09 0.10 -0.04 1.87 1.84 1prvA9 LYS 5 HB3 -0.02 0.08 0.01 -0.04 1.79 1.81 1prvA9 LYS 5 HG2 -0.02 0.00 0.02 -0.04 1.46 1.42 1prvA9 LYS 5 HG3 0.00 -0.03 0.05 -0.04 1.46 1.45 1prvA9 LYS 5 HD2 -0.01 0.03 0.01 -0.04 1.69 1.67 1prvA9 LYS 5 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1prvA9 LYS 5 HE2 0.00 0.04 0.00 -0.04 2.99 3.00 1prvA9 LYS 5 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 1prvA9 ASP 6 H -0.01 0.05 -0.08 -0.55 8.40 7.81 1prvA9 ASP 6 HA -0.03 0.08 0.33 -0.75 4.63 4.26 1prvA9 ASP 6 HB2 -0.02 0.05 0.08 -0.04 2.71 2.78 1prvA9 ASP 6 HB3 -0.02 0.09 0.04 -0.04 2.70 2.76 1prvA9 VAL 7 H -0.03 0.52 -0.22 -0.55 8.24 7.96 1prvA9 VAL 7 HA -0.05 0.06 0.23 -0.75 4.13 3.62 1prvA9 VAL 7 HB -0.09 -0.02 -0.03 -0.04 2.12 1.94 1prvA9 VAL 7 HG13 -0.09 -0.02 -0.30 -0.04 0.97 0.52 1prvA9 VAL 7 HG23 0.02 0.01 -0.26 -0.04 0.95 0.67 1prvA9 ALA 8 H -0.10 0.56 -0.27 -0.55 8.40 8.04 1prvA9 ALA 8 HA -0.14 -0.00 0.28 -0.75 4.34 3.72 1prvA9 ALA 8 HB3 -0.13 0.00 -0.16 -0.04 1.41 1.08 1prvA9 LYS 9 H -0.07 0.62 -0.12 -0.55 8.42 8.30 1prvA9 LYS 9 HA -0.06 0.12 0.01 -0.75 4.32 3.64 1prvA9 LYS 9 HB2 -0.05 -0.05 0.10 -0.04 1.87 1.83 1prvA9 LYS 9 HB3 -0.04 0.03 0.00 -0.04 1.79 1.74 1prvA9 LYS 9 HG2 -0.04 0.08 0.03 -0.04 1.46 1.49 1prvA9 LYS 9 HG3 -0.04 0.06 0.14 -0.04 1.46 1.58 1prvA9 LYS 9 HD2 -0.03 -0.09 -0.00 -0.04 1.69 1.52 1prvA9 LYS 9 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.58 1prvA9 LYS 9 HE2 -0.03 -0.02 0.04 -0.04 2.99 2.95 1prvA9 LYS 9 HE3 -0.02 -0.05 0.00 -0.04 2.99 2.89 1prvA9 ARG 10 H -0.05 0.46 -0.35 -0.55 8.46 7.97 1prvA9 ARG 10 HA -0.03 0.03 0.44 -0.75 4.34 4.03 1prvA9 ARG 10 HB2 -0.03 -0.01 0.05 -0.04 1.90 1.87 1prvA9 ARG 10 HB3 -0.04 0.04 0.07 -0.04 1.80 1.82 1prvA9 ARG 10 HG2 -0.02 -0.06 -0.05 -0.04 1.67 1.50 1prvA9 ARG 10 HG3 -0.02 0.03 -0.09 -0.04 1.67 1.54 1prvA9 ARG 10 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1prvA9 ARG 10 HD3 -0.02 0.04 0.04 -0.04 3.22 3.23 1prvA9 ALA 11 H -0.07 0.45 -0.20 -0.55 8.40 8.04 1prvA9 ALA 11 HA -0.05 -0.01 0.37 -0.75 4.34 3.89 1prvA9 ALA 11 HB3 -0.11 -0.06 -0.08 -0.04 1.41 1.12 1prvA9 ASN 12 H -0.08 0.56 -0.16 -0.55 8.53 8.29 1prvA9 ASN 12 HA -0.05 0.20 0.76 -0.75 4.76 4.92 1prvA9 ASN 12 HB2 -0.10 -0.08 0.10 -0.04 2.88 2.75 1prvA9 ASN 12 HB3 -0.07 -0.09 0.17 -0.04 2.79 2.76 1prvA9 ASN 12 HD21 -0.05 -0.04 0.08 -0.04 7.03 6.98 1prvA9 ASN 12 HD22 -0.06 0.08 0.14 -0.04 7.74 7.86 1prvA9 VAL 13 H -0.08 -0.03 0.14 -0.55 8.24 7.72 1prvA9 VAL 13 HA -0.04 0.24 0.68 -0.75 4.13 4.26 1prvA9 VAL 13 HB -0.07 -0.20 0.19 -0.04 2.12 1.99 1prvA9 VAL 13 HG13 -0.04 0.00 -0.07 -0.04 0.97 0.83 1prvA9 VAL 13 HG23 -0.03 0.02 0.02 -0.04 0.95 0.92 1prvA9 SER 14 H -0.10 0.00 0.13 -0.55 8.46 7.95 1prvA9 SER 14 HA -0.08 0.24 0.22 -0.75 4.49 4.11 1prvA9 SER 14 HB2 -0.06 -0.03 0.19 -0.04 3.95 4.00 1prvA9 SER 14 HB3 -0.06 0.28 -0.25 -0.04 3.93 3.87 1prvA9 THR 15 H -0.09 0.26 0.12 -0.55 8.28 8.02 1prvA9 THR 15 HA -0.15 0.12 0.39 -0.75 4.39 4.00 1prvA9 THR 15 HB -0.08 0.03 0.06 -0.04 4.32 4.28 1prvA9 THR 15 HG23 -0.10 0.02 0.01 -0.04 1.22 1.12 1prvA9 THR 16 H -0.14 0.07 -0.37 -0.55 8.28 7.30 1prvA9 THR 16 HA -0.23 0.12 0.40 -0.75 4.39 3.92 1prvA9 THR 16 HB -0.19 0.09 -0.03 -0.04 4.32 4.15 1prvA9 THR 16 HG23 -0.06 0.02 0.01 -0.04 1.22 1.15 1prvA9 THR 17 H -0.25 0.07 -0.10 -0.55 8.28 7.46 1prvA9 THR 17 HA -0.41 0.09 0.37 -0.75 4.39 3.68 1prvA9 THR 17 HB -0.13 0.10 0.05 -0.04 4.32 4.30 1prvA9 THR 17 HG23 -0.06 0.01 0.07 -0.04 1.22 1.21 1prvA9 VAL 18 H -0.26 0.16 -0.64 -0.55 8.24 6.95 1prvA9 VAL 18 HA -0.28 0.11 0.62 -0.75 4.13 3.82 1prvA9 VAL 18 HB -0.21 0.05 0.19 -0.04 2.12 2.11 1prvA9 VAL 18 HG13 -0.29 0.00 -0.09 -0.04 0.97 0.54 1prvA9 VAL 18 HG23 -0.23 0.03 -0.03 -0.04 0.95 0.68 1prvA9 SER 19 H -0.21 0.71 0.17 -0.55 8.46 8.58 1prvA9 SER 19 HA -0.09 -0.00 0.39 -0.75 4.49 4.04 1prvA9 SER 19 HB2 -0.01 -0.00 0.05 -0.04 3.95 3.95 1prvA9 SER 19 HB3 -0.09 0.02 0.15 -0.04 3.93 3.98 1prvA9 HIS 20 H -0.17 0.41 -0.38 -0.55 8.41 7.73 1prvA9 HIS 20 HA -0.03 -0.02 0.33 -0.75 4.63 4.15 1prvA9 HIS 20 HB2 -0.08 0.17 -0.01 -0.04 3.26 3.30 1prvA9 HIS 20 HB3 -0.04 -0.00 -0.02 -0.04 3.20 3.09 1prvA9 HIS 20 HD2 -0.03 -0.08 -0.06 -0.04 6.97 6.76 1prvA9 HIS 20 HE1 -0.03 -0.04 -0.12 -0.04 7.75 7.52 1prvA9 VAL 21 H -0.08 0.40 -0.36 -0.55 8.24 7.65 1prvA9 VAL 21 HA -0.00 0.10 0.65 -0.75 4.13 4.12 1prvA9 VAL 21 HB -0.43 0.04 0.18 -0.04 2.12 1.87 1prvA9 VAL 21 HG13 -0.08 -0.01 0.01 -0.04 0.97 0.85 1prvA9 VAL 21 HG23 -0.18 0.04 0.08 -0.04 0.95 0.85 1prvA9 ILE 22 H -0.17 0.52 0.13 -0.55 8.25 8.18 1prvA9 ILE 22 HA 0.17 0.06 0.35 -0.75 4.18 4.00 1prvA9 ILE 22 HB -0.05 -0.05 0.09 -0.04 1.89 1.84 1prvA9 ILE 22 HG12 -0.29 0.15 -0.05 -0.04 1.49 1.27 1prvA9 ILE 22 HG13 -0.20 -0.03 -0.06 -0.04 1.21 0.88 1prvA9 ILE 22 HG23 0.07 0.01 -0.05 -0.04 0.93 0.92 1prvA9 ILE 22 HD13 -0.52 -0.00 -0.03 -0.04 0.88 0.29 1prvA9 ASN 23 H 0.02 0.52 -0.04 -0.55 8.53 8.48 1prvA9 ASN 23 HA 0.05 0.10 0.50 -0.75 4.76 4.66 1prvA9 ASN 23 HB2 0.03 -0.07 0.07 -0.04 2.88 2.86 1prvA9 ASN 23 HB3 0.04 0.09 0.03 -0.04 2.79 2.91 1prvA9 ASN 23 HD21 0.04 -0.06 -0.13 -0.04 7.03 6.84 1prvA9 ASN 23 HD22 0.03 0.00 -0.05 -0.04 7.74 7.68 1prvA9 LYS 24 H 0.07 0.20 -0.89 -0.55 8.42 7.25 1prvA9 LYS 24 HA 0.08 0.08 0.34 -0.75 4.32 4.05 1prvA9 LYS 24 HB2 0.07 0.14 -0.04 -0.04 1.87 2.00 1prvA9 LYS 24 HB3 0.10 -0.11 0.13 -0.04 1.79 1.88 1prvA9 LYS 24 HG2 0.13 0.01 0.04 -0.04 1.46 1.61 1prvA9 LYS 24 HG3 0.12 0.14 -0.26 -0.04 1.46 1.42 1prvA9 LYS 24 HD2 0.09 -0.07 -0.01 -0.04 1.69 1.66 1prvA9 LYS 24 HD3 0.09 -0.04 -0.01 -0.04 1.68 1.68 1prvA9 LYS 24 HE2 0.07 0.07 -0.07 -0.04 2.99 3.02 1prvA9 LYS 24 HE3 0.06 0.02 -0.07 -0.04 2.99 2.97 1prvA9 THR 25 H 0.05 0.18 -0.22 -0.55 8.28 7.74 1prvA9 THR 25 HA 0.02 0.08 0.31 -0.75 4.39 4.06 1prvA9 THR 25 HB -0.02 -0.06 -0.03 -0.04 4.32 4.17 1prvA9 THR 25 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 1prvA9 ARG 26 H 0.02 0.41 -0.12 -0.55 8.46 8.22 1prvA9 ARG 26 HA 0.04 0.12 0.49 -0.75 4.34 4.24 1prvA9 ARG 26 HB2 -0.02 -0.01 -0.04 -0.04 1.90 1.79 1prvA9 ARG 26 HB3 -0.08 0.11 -0.22 -0.04 1.80 1.57 1prvA9 ARG 26 HG2 -0.11 -0.04 -0.04 -0.04 1.67 1.44 1prvA9 ARG 26 HG3 -0.06 -0.04 -0.29 -0.04 1.67 1.24 1prvA9 ARG 26 HD2 -0.46 -0.05 -0.09 -0.04 3.22 2.57 1prvA9 ARG 26 HD3 -0.20 0.03 -0.11 -0.04 3.22 2.90 1prvA9 PHE 27 H 0.19 0.16 0.04 -0.55 8.34 8.18 1prvA9 PHE 27 HA 0.04 0.11 0.56 -0.75 4.62 4.58 1prvA9 PHE 27 HB2 0.02 0.03 0.10 -0.04 3.15 3.26 1prvA9 PHE 27 HB3 0.01 -0.03 0.20 -0.04 3.06 3.20 1prvA9 PHE 27 HD2 0.03 -0.02 -0.07 -0.04 7.28 7.18 1prvA9 PHE 27 HE2 0.03 -0.04 -0.02 -0.04 7.38 7.31 1prvA9 PHE 27 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.27 1prvA9 VAL 28 H -0.14 0.28 0.19 -0.55 8.24 8.03 1prvA9 VAL 28 HA 0.01 0.06 0.45 -0.75 4.13 3.89 1prvA9 VAL 28 HB -0.04 -0.08 0.10 -0.04 2.12 2.06 1prvA9 VAL 28 HG13 0.01 0.05 -0.05 -0.04 0.97 0.95 1prvA9 VAL 28 HG23 -0.12 0.03 -0.00 -0.04 0.95 0.82 1prvA9 ALA 29 H 0.01 0.09 0.16 -0.55 8.40 8.11 1prvA9 ALA 29 HA 0.06 0.18 0.47 -0.75 4.34 4.30 1prvA9 ALA 29 HB3 0.03 0.02 0.13 -0.04 1.41 1.54 1prvA9 GLU 30 H 0.04 0.22 0.19 -0.55 8.60 8.51 1prvA9 GLU 30 HA -0.01 0.12 0.41 -0.75 4.29 4.06 1prvA9 GLU 30 HB2 0.03 -0.01 0.12 -0.04 2.09 2.19 1prvA9 GLU 30 HB3 0.04 0.06 0.07 -0.04 1.99 2.11 1prvA9 GLU 30 HG2 0.07 0.06 0.06 -0.04 2.34 2.49 1prvA9 GLU 30 HG3 0.06 0.05 0.10 -0.04 2.34 2.51 1prvA9 GLU 31 H 0.01 0.07 -0.24 -0.55 8.60 7.90 1prvA9 GLU 31 HA 0.01 0.12 0.35 -0.75 4.29 4.01 1prvA9 GLU 31 HB2 0.01 -0.02 0.08 -0.04 2.09 2.12 1prvA9 GLU 31 HB3 0.00 0.01 -0.04 -0.04 1.99 1.93 1prvA9 GLU 31 HG2 0.00 0.02 0.03 -0.04 2.34 2.35 1prvA9 GLU 31 HG3 -0.00 0.05 0.11 -0.04 2.34 2.46 1prvA9 THR 32 H -0.02 0.39 -0.57 -0.55 8.28 7.53 1prvA9 THR 32 HA -0.04 0.21 0.76 -0.75 4.39 4.57 1prvA9 THR 32 HB -0.05 0.04 0.02 -0.04 4.32 4.28 1prvA9 THR 32 HG23 -0.03 0.01 0.02 -0.04 1.22 1.18 1prvA9 ARG 33 H -0.05 0.38 0.04 -0.55 8.46 8.28 1prvA9 ARG 33 HA -0.20 0.06 0.43 -0.75 4.34 3.88 1prvA9 ARG 33 HB2 0.15 0.01 0.06 -0.04 1.90 2.08 1prvA9 ARG 33 HB3 -0.07 0.03 0.08 -0.04 1.80 1.80 1prvA9 ARG 33 HG2 0.01 -0.00 0.19 -0.04 1.67 1.82 1prvA9 ARG 33 HG3 0.14 0.01 -0.07 -0.04 1.67 1.71 1prvA9 ARG 33 HD2 -0.20 0.16 -0.25 -0.04 3.22 2.90 1prvA9 ARG 33 HD3 -0.10 -0.06 -0.06 -0.04 3.22 2.96 1prvA9 ASN 34 H 0.03 0.51 -0.09 -0.55 8.53 8.43 1prvA9 ASN 34 HA 0.17 0.03 0.36 -0.75 4.76 4.57 1prvA9 ASN 34 HB2 0.06 -0.01 0.02 -0.04 2.88 2.91 1prvA9 ASN 34 HB3 0.06 0.03 0.11 -0.04 2.79 2.96 1prvA9 ASN 34 HD21 0.03 -0.03 -0.06 -0.04 7.03 6.93 1prvA9 ASN 34 HD22 0.01 0.00 -0.02 -0.04 7.74 7.70 1prvA9 ALA 35 H -0.02 0.21 -0.51 -0.55 8.40 7.53 1prvA9 ALA 35 HA -0.01 0.04 0.40 -0.75 4.34 4.02 1prvA9 ALA 35 HB3 -0.05 0.09 0.09 -0.04 1.41 1.50 1prvA9 VAL 36 H -0.16 0.29 -0.21 -0.55 8.24 7.60 1prvA9 VAL 36 HA -0.22 0.03 0.36 -0.75 4.13 3.54 1prvA9 VAL 36 HB -0.70 0.10 0.22 -0.04 2.12 1.70 1prvA9 VAL 36 HG13 -0.70 -0.01 -0.08 -0.04 0.97 0.13 1prvA9 VAL 36 HG23 -0.28 0.06 0.02 -0.04 0.95 0.71 1prvA9 TRP 37 H -0.26 0.57 -0.00 -0.55 7.97 7.72 1prvA9 TRP 37 HA -0.02 0.02 0.33 -0.75 4.62 4.20 1prvA9 TRP 37 HB2 -0.02 0.05 0.07 -0.04 3.23 3.30 1prvA9 TRP 37 HB3 -0.01 -0.00 0.01 -0.04 3.23 3.19 1prvA9 TRP 37 HD1 -0.04 -0.03 -0.15 -0.04 7.22 6.95 1prvA9 TRP 37 HE1 -0.06 -0.02 -0.02 -0.04 10.20 10.06 1prvA9 TRP 37 HE3 -0.01 0.01 -0.01 -0.04 7.59 7.53 1prvA9 TRP 37 HZ2 -0.03 0.10 -0.12 -0.04 7.44 7.35 1prvA9 TRP 37 HZ3 -0.01 0.01 -0.03 -0.04 7.13 7.06 1prvA9 TRP 37 HH2 -0.02 0.05 -0.02 -0.04 7.19 7.16 1prvA9 ALA 38 H 0.12 0.48 -0.34 -0.55 8.40 8.12 1prvA9 ALA 38 HA 0.10 0.01 0.45 -0.75 4.34 4.15 1prvA9 ALA 38 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 1prvA9 ALA 39 H 0.01 0.72 0.02 -0.55 8.40 8.60 1prvA9 ALA 39 HA 0.01 -0.05 0.37 -0.75 4.34 3.91 1prvA9 ALA 39 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 1prvA9 ILE 40 H 0.02 0.62 -0.26 -0.55 8.25 8.07 1prvA9 ILE 40 HA 0.06 -0.08 0.25 -0.75 4.18 3.67 1prvA9 ILE 40 HB 0.16 0.16 0.08 -0.04 1.89 2.24 1prvA9 ILE 40 HG12 -0.09 -0.08 -0.02 -0.04 1.49 1.25 1prvA9 ILE 40 HG13 -0.11 0.08 -0.01 -0.04 1.21 1.13 1prvA9 ILE 40 HG23 0.21 -0.01 -0.09 -0.04 0.93 1.00 1prvA9 ILE 40 HD13 -0.17 -0.03 -0.12 -0.04 0.88 0.52 1prvA9 LYS 41 H 0.10 0.43 -0.48 -0.55 8.42 7.92 1prvA9 LYS 41 HA 0.12 0.07 0.60 -0.75 4.32 4.36 1prvA9 LYS 41 HB2 0.09 0.14 0.25 -0.04 1.87 2.31 1prvA9 LYS 41 HB3 0.08 -0.06 0.02 -0.04 1.79 1.78 1prvA9 LYS 41 HG2 0.09 -0.05 0.02 -0.04 1.46 1.47 1prvA9 LYS 41 HG3 0.14 0.07 0.02 -0.04 1.46 1.65 1prvA9 LYS 41 HD2 0.07 -0.07 -0.02 -0.04 1.69 1.63 1prvA9 LYS 41 HD3 0.11 0.05 -0.02 -0.04 1.68 1.78 1prvA9 LYS 41 HE2 0.05 -0.01 0.00 -0.04 2.99 2.99 1prvA9 LYS 41 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.92 1prvA9 GLU 42 H 0.07 0.54 0.14 -0.55 8.60 8.81 1prvA9 GLU 42 HA 0.09 0.05 0.39 -0.75 4.29 4.07 1prvA9 GLU 42 HB2 0.04 -0.04 0.12 -0.04 2.09 2.17 1prvA9 GLU 42 HB3 0.05 -0.02 0.03 -0.04 1.99 2.01 1prvA9 GLU 42 HG2 0.05 0.19 0.01 -0.04 2.34 2.55 1prvA9 GLU 42 HG3 0.04 -0.04 -0.01 -0.04 2.34 2.28 1prvA9 LEU 43 H 0.03 0.47 0.05 -0.55 8.37 8.38 1prvA9 LEU 43 HA -0.08 0.04 0.42 -0.75 4.35 3.98 1prvA9 LEU 43 HB2 -0.03 0.17 -0.02 -0.04 1.64 1.72 1prvA9 LEU 43 HB3 -0.11 -0.11 -0.05 -0.04 1.64 1.33 1prvA9 LEU 43 HG -0.03 -0.04 -0.06 -0.04 1.64 1.46 1prvA9 LEU 43 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 1prvA9 LEU 43 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 1prvA9 HIS 44 H 0.12 0.04 -1.30 -0.55 8.41 6.71 1prvA9 HIS 44 HA 0.07 0.17 0.32 -0.75 4.63 4.43 1prvA9 HIS 44 HB2 0.02 -0.05 0.01 -0.04 3.26 3.21 1prvA9 HIS 44 HB3 0.03 0.09 0.02 -0.04 3.20 3.30 1prvA9 HIS 44 HD2 -0.00 0.10 0.08 -0.04 6.97 7.10 1prvA9 HIS 44 HE1 0.01 -0.10 -0.00 -0.04 7.75 7.61 1prvA9 TYR 45 H 0.19 0.37 0.03 -0.55 8.29 8.33 1prvA9 TYR 45 HA -0.05 0.05 0.17 -0.75 4.56 3.97 1prvA9 TYR 45 HB2 -0.02 -0.11 -0.05 -0.04 3.06 2.84 1prvA9 TYR 45 HB3 0.03 0.04 0.14 -0.04 2.98 3.15 1prvA9 TYR 45 HD2 0.01 -0.02 -0.14 -0.04 7.15 6.95 1prvA9 TYR 45 HE2 0.00 -0.13 0.03 -0.04 6.85 6.72 1prvA9 SER 46 H -0.12 0.62 0.13 -0.55 8.46 8.55 1prvA9 SER 46 HA -0.40 -0.02 0.49 -0.75 4.49 3.80 1prvA9 SER 46 HB2 -0.06 0.04 -0.18 -0.04 3.95 3.71 1prvA9 SER 46 HB3 0.04 0.22 0.02 -0.04 3.93 4.16 1prvA9 PRO 47 HA -0.04 0.10 0.37 -0.51 4.44 4.36 1prvA9 PRO 47 HB2 -0.03 0.25 -0.02 -0.04 2.28 2.44 1prvA9 PRO 47 HB3 -0.00 -0.15 0.06 -0.04 2.02 1.89 1prvA9 PRO 47 HG2 -0.08 0.11 0.09 -0.04 2.03 2.12 1prvA9 PRO 47 HG3 0.04 -0.20 0.11 -0.04 2.03 1.94 1prvA9 PRO 47 HD2 -0.40 0.14 0.13 -0.04 3.68 3.50 1prvA9 PRO 47 HD3 -0.71 0.04 0.05 -0.04 3.65 2.99 1prvA9 SER 48 H -0.02 0.16 0.28 -0.55 8.46 8.33 1prvA9 SER 48 HA -0.02 0.13 0.55 -0.75 4.49 4.40 1prvA9 SER 48 HB2 -0.00 -0.06 0.06 -0.04 3.95 3.90 1prvA9 SER 48 HB3 -0.00 0.12 0.16 -0.04 3.93 4.17 1prvA9 ALA 49 H -0.01 0.00 0.02 -0.55 8.40 7.87 1prvA9 ALA 49 HA -0.00 0.12 0.63 -0.75 4.34 4.33 1prvA9 ALA 49 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 1prvA9 VAL 50 H -0.00 0.09 0.13 -0.55 8.24 7.91 1prvA9 VAL 50 HA 0.00 -0.07 0.31 -0.75 4.13 3.62 1prvA9 VAL 50 HB 0.00 -0.07 0.02 -0.04 2.12 2.03 1prvA9 VAL 50 HG13 0.01 0.01 -0.21 -0.04 0.97 0.73 1prvA9 VAL 50 HG23 0.01 0.02 0.08 -0.04 0.95 1.01 1prvA9 ALA 51 H -0.00 -0.11 -0.35 -0.55 8.40 7.39 1prvA9 ALA 51 HA -0.01 0.26 0.72 -0.75 4.34 4.56 1prvA9 ALA 51 HB3 -0.01 0.04 -0.00 -0.04 1.41 1.39 1prvA9 ARG 52 H -0.00 0.01 0.08 -0.55 8.46 7.99 1prvA9 ARG 52 HA -0.00 0.13 0.40 -0.75 4.34 4.11 1prvA9 ARG 52 HB2 0.00 0.02 0.05 -0.04 1.90 1.94 1prvA9 ARG 52 HB3 -0.00 0.03 0.10 -0.04 1.80 1.88 1prvA9 ARG 52 HG2 -0.00 0.03 0.04 -0.04 1.67 1.69 1prvA9 ARG 52 HG3 -0.00 -0.21 0.07 -0.04 1.67 1.49 1prvA9 ARG 52 HD2 0.00 0.04 -0.42 -0.04 3.22 2.80 1prvA9 ARG 52 HD3 0.00 0.03 -0.07 -0.04 3.22 3.14 1prvA9 SER 53 H 0.00 -0.10 -0.41 -0.55 8.46 7.40 1prvA9 SER 53 HA 0.00 0.06 0.49 -0.75 4.49 4.29 1prvA9 SER 53 HB2 0.00 -0.02 -0.04 -0.04 3.95 3.85 1prvA9 SER 53 HB3 0.00 0.05 -0.10 -0.04 3.93 3.84 1prvA9 LEU 54 H 0.00 0.11 0.09 -0.55 8.37 8.03 1prvA9 LEU 54 HA 0.01 0.16 0.43 -0.75 4.35 4.19 1prvA9 LEU 54 HB2 0.01 -0.05 0.21 -0.04 1.64 1.76 1prvA9 LEU 54 HB3 0.01 -0.03 0.09 -0.04 1.64 1.67 1prvA9 LEU 54 HG 0.01 -0.03 0.04 -0.04 1.64 1.61 1prvA9 LEU 54 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1prvA9 LEU 54 HD23 0.00 0.01 -0.05 -0.04 0.89 0.82 1prvA9 LYS 55 H 0.01 0.57 0.20 -0.55 8.42 8.65 1prvA9 LYS 55 HA 0.01 0.01 0.66 -0.75 4.32 4.25 1prvA9 LYS 55 HB2 0.01 0.03 -0.16 -0.04 1.87 1.70 1prvA9 LYS 55 HB3 0.01 0.09 -0.09 -0.04 1.79 1.76 1prvA9 LYS 55 HG2 0.01 -0.04 -0.06 -0.04 1.46 1.32 1prvA9 LYS 55 HG3 0.02 0.05 -0.32 -0.04 1.46 1.17 1prvA9 LYS 55 HD2 0.01 -0.15 0.07 -0.04 1.69 1.57 1prvA9 LYS 55 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 1prvA9 LYS 55 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.91 1prvA9 LYS 55 HE3 0.01 0.06 -0.11 -0.04 2.99 2.91 1prvA9 VAL 56 H 0.01 0.10 0.02 -0.55 8.24 7.82 1prvA9 VAL 56 HA 0.04 0.26 0.66 -0.75 4.13 4.33 1prvA9 VAL 56 HB 0.03 0.01 0.06 -0.04 2.12 2.18 1prvA9 VAL 56 HG13 0.03 0.02 -0.19 -0.04 0.97 0.80 1prvA9 VAL 56 HG23 0.02 -0.00 0.00 -0.04 0.95 0.93