============================================================================= 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 19.441 28.831 -8.180 -99.200 -91.000 PHE 27 1.000 22.517 40.587 -8.082 -99.200 -91.000 TRP 37 1.040 11.673 35.597 -1.331 -99.200 -91.000 TRP6 37 1.020 11.912 33.908 0.353 -99.200 -91.000 HIS 44 0.900 -0.941 25.387 -1.274 -99.200 -91.000 TYR 45 0.840 8.295 26.480 1.117 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prvA8 MET 1 HA 0.02 0.04 0.20 -0.75 4.52 4.03 1prvA8 MET 1 HB2 0.00 0.00 0.04 -0.04 2.15 2.16 1prvA8 MET 1 HB3 0.01 -0.13 0.04 -0.04 2.03 1.91 1prvA8 MET 1 HG2 -0.04 0.02 -0.02 -0.04 2.63 2.56 1prvA8 MET 1 HG3 -0.03 0.00 -0.03 -0.04 2.56 2.46 1prvA8 MET 1 HE3 -0.09 0.01 -0.06 -0.04 2.10 1.91 1prvA8 ALA 2 H 0.06 0.08 -0.03 -0.55 8.40 7.97 1prvA8 ALA 2 HA 0.27 0.23 0.45 -0.75 4.34 4.54 1prvA8 ALA 2 HB3 0.05 0.03 -0.13 -0.04 1.41 1.32 1prvA8 THR 3 H 0.14 0.13 0.13 -0.55 8.28 8.13 1prvA8 THR 3 HA 0.31 0.31 0.91 -0.75 4.39 5.16 1prvA8 THR 3 HB 0.11 -0.09 0.22 -0.04 4.32 4.52 1prvA8 THR 3 HG23 0.05 0.05 -0.06 -0.04 1.22 1.21 1prvA8 ILE 4 H 0.22 0.26 0.16 -0.55 8.25 8.34 1prvA8 ILE 4 HA -0.23 0.14 0.40 -0.75 4.18 3.73 1prvA8 ILE 4 HB -0.10 -0.02 0.08 -0.04 1.89 1.81 1prvA8 ILE 4 HG12 0.07 0.00 0.14 -0.04 1.49 1.65 1prvA8 ILE 4 HG13 -0.00 -0.01 -0.09 -0.04 1.21 1.07 1prvA8 ILE 4 HG23 -0.02 0.05 0.04 -0.04 0.93 0.95 1prvA8 ILE 4 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 1prvA8 LYS 5 H 0.03 0.03 -0.39 -0.55 8.42 7.53 1prvA8 LYS 5 HA -0.03 0.05 0.40 -0.75 4.32 3.99 1prvA8 LYS 5 HB2 0.02 -0.05 0.09 -0.04 1.87 1.89 1prvA8 LYS 5 HB3 0.00 0.10 0.00 -0.04 1.79 1.86 1prvA8 LYS 5 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.41 1prvA8 LYS 5 HG3 0.02 -0.09 0.06 -0.04 1.46 1.42 1prvA8 LYS 5 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 1prvA8 LYS 5 HD3 0.01 0.06 0.02 -0.04 1.68 1.73 1prvA8 LYS 5 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1prvA8 LYS 5 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.91 1prvA8 ASP 6 H 0.03 0.01 -0.08 -0.55 8.40 7.82 1prvA8 ASP 6 HA 0.01 0.08 0.31 -0.75 4.63 4.27 1prvA8 ASP 6 HB2 0.08 0.06 0.05 -0.04 2.71 2.85 1prvA8 ASP 6 HB3 0.06 0.13 -0.05 -0.04 2.70 2.80 1prvA8 VAL 7 H -0.02 0.41 -0.27 -0.55 8.24 7.80 1prvA8 VAL 7 HA -0.09 0.10 0.30 -0.75 4.13 3.68 1prvA8 VAL 7 HB -0.21 -0.06 0.05 -0.04 2.12 1.86 1prvA8 VAL 7 HG13 -0.22 -0.01 -0.19 -0.04 0.97 0.51 1prvA8 VAL 7 HG23 -0.15 0.03 -0.09 -0.04 0.95 0.71 1prvA8 ALA 8 H -0.10 0.49 -0.22 -0.55 8.40 8.02 1prvA8 ALA 8 HA -0.11 -0.05 0.19 -0.75 4.34 3.61 1prvA8 ALA 8 HB3 -0.09 -0.02 -0.20 -0.04 1.41 1.06 1prvA8 LYS 9 H -0.05 0.60 -0.10 -0.55 8.42 8.31 1prvA8 LYS 9 HA -0.04 0.14 0.29 -0.75 4.32 3.95 1prvA8 LYS 9 HB2 -0.02 0.07 0.07 -0.04 1.87 1.95 1prvA8 LYS 9 HB3 -0.02 -0.03 -0.00 -0.04 1.79 1.70 1prvA8 LYS 9 HG2 -0.02 -0.00 0.01 -0.04 1.46 1.40 1prvA8 LYS 9 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.41 1prvA8 LYS 9 HD2 -0.01 -0.09 -0.05 -0.04 1.69 1.50 1prvA8 LYS 9 HD3 -0.01 -0.03 -0.18 -0.04 1.68 1.42 1prvA8 LYS 9 HE2 -0.01 0.05 -0.04 -0.04 2.99 2.95 1prvA8 LYS 9 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1prvA8 ARG 10 H -0.05 0.53 -0.28 -0.55 8.46 8.11 1prvA8 ARG 10 HA -0.04 0.01 0.47 -0.75 4.34 4.02 1prvA8 ARG 10 HB2 -0.05 0.01 0.10 -0.04 1.90 1.91 1prvA8 ARG 10 HB3 -0.07 0.11 0.15 -0.04 1.80 1.95 1prvA8 ARG 10 HG2 -0.07 -0.03 -0.01 -0.04 1.67 1.52 1prvA8 ARG 10 HG3 -0.05 -0.02 -0.16 -0.04 1.67 1.40 1prvA8 ARG 10 HD2 -0.03 0.00 0.15 -0.04 3.22 3.30 1prvA8 ARG 10 HD3 -0.04 -0.01 0.05 -0.04 3.22 3.18 1prvA8 ALA 11 H -0.07 0.51 -0.26 -0.55 8.40 8.04 1prvA8 ALA 11 HA -0.05 0.05 0.56 -0.75 4.34 4.14 1prvA8 ALA 11 HB3 -0.08 -0.03 0.10 -0.04 1.41 1.36 1prvA8 ASN 12 H -0.04 0.36 -0.90 -0.55 8.53 7.40 1prvA8 ASN 12 HA -0.03 0.08 0.38 -0.75 4.76 4.43 1prvA8 ASN 12 HB2 -0.03 -0.06 0.05 -0.04 2.88 2.81 1prvA8 ASN 12 HB3 -0.03 0.02 -0.44 -0.04 2.79 2.29 1prvA8 ASN 12 HD21 -0.02 -0.01 -0.07 -0.04 7.03 6.88 1prvA8 ASN 12 HD22 -0.02 -0.10 -0.13 -0.04 7.74 7.44 1prvA8 VAL 13 H -0.06 0.30 -0.77 -0.55 8.24 7.17 1prvA8 VAL 13 HA -0.05 0.07 0.46 -0.75 4.13 3.86 1prvA8 VAL 13 HB -0.09 -0.03 0.08 -0.04 2.12 2.04 1prvA8 VAL 13 HG13 -0.05 -0.04 0.08 -0.04 0.97 0.91 1prvA8 VAL 13 HG23 -0.06 0.03 0.05 -0.04 0.95 0.93 1prvA8 SER 14 H -0.07 0.03 0.13 -0.55 8.46 8.00 1prvA8 SER 14 HA -0.06 0.29 0.68 -0.75 4.49 4.65 1prvA8 SER 14 HB2 -0.05 0.15 0.05 -0.04 3.95 4.05 1prvA8 SER 14 HB3 -0.07 -0.10 0.09 -0.04 3.93 3.81 1prvA8 THR 15 H -0.07 0.23 0.14 -0.55 8.28 8.04 1prvA8 THR 15 HA -0.11 0.16 0.35 -0.75 4.39 4.03 1prvA8 THR 15 HB -0.06 0.01 0.01 -0.04 4.32 4.24 1prvA8 THR 15 HG23 -0.04 0.03 -0.07 -0.04 1.22 1.10 1prvA8 THR 16 H -0.13 0.10 -0.30 -0.55 8.28 7.40 1prvA8 THR 16 HA -0.22 0.07 0.35 -0.75 4.39 3.84 1prvA8 THR 16 HB -0.12 0.03 0.07 -0.04 4.32 4.27 1prvA8 THR 16 HG23 -0.16 0.00 -0.07 -0.04 1.22 0.95 1prvA8 THR 17 H -0.23 0.31 -0.31 -0.55 8.28 7.51 1prvA8 THR 17 HA -0.33 0.07 0.41 -0.75 4.39 3.79 1prvA8 THR 17 HB -0.15 0.16 0.05 -0.04 4.32 4.34 1prvA8 THR 17 HG23 -0.11 0.01 -0.05 -0.04 1.22 1.03 1prvA8 VAL 18 H -0.21 0.23 -0.22 -0.55 8.24 7.49 1prvA8 VAL 18 HA -0.29 0.10 0.50 -0.75 4.13 3.69 1prvA8 VAL 18 HB -0.18 0.05 0.18 -0.04 2.12 2.13 1prvA8 VAL 18 HG13 -0.35 -0.01 -0.03 -0.04 0.97 0.54 1prvA8 VAL 18 HG23 -0.21 0.04 -0.02 -0.04 0.95 0.72 1prvA8 SER 19 H -0.17 0.64 0.00 -0.55 8.46 8.38 1prvA8 SER 19 HA -0.05 0.03 0.43 -0.75 4.49 4.14 1prvA8 SER 19 HB2 0.01 0.00 0.04 -0.04 3.95 3.96 1prvA8 SER 19 HB3 -0.06 -0.01 0.07 -0.04 3.93 3.90 1prvA8 HIS 20 H -0.13 0.49 -0.27 -0.55 8.41 7.96 1prvA8 HIS 20 HA -0.03 -0.08 0.40 -0.75 4.63 4.16 1prvA8 HIS 20 HB2 -0.09 0.23 0.12 -0.04 3.26 3.49 1prvA8 HIS 20 HB3 -0.05 -0.02 0.06 -0.04 3.20 3.15 1prvA8 HIS 20 HD2 -0.02 -0.10 -0.02 -0.04 6.97 6.78 1prvA8 HIS 20 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.60 1prvA8 VAL 21 H -0.12 0.26 -0.52 -0.55 8.24 7.31 1prvA8 VAL 21 HA -0.13 0.03 0.47 -0.75 4.13 3.75 1prvA8 VAL 21 HB -0.53 0.13 0.23 -0.04 2.12 1.91 1prvA8 VAL 21 HG13 -1.54 -0.02 -0.10 -0.04 0.97 -0.72 1prvA8 VAL 21 HG23 -0.31 -0.03 0.07 -0.04 0.95 0.63 1prvA8 ILE 22 H -0.22 0.51 0.09 -0.55 8.25 8.09 1prvA8 ILE 22 HA 0.18 0.04 0.34 -0.75 4.18 3.99 1prvA8 ILE 22 HB 0.01 -0.02 0.13 -0.04 1.89 1.97 1prvA8 ILE 22 HG12 -0.23 0.17 0.08 -0.04 1.49 1.47 1prvA8 ILE 22 HG13 -0.01 -0.06 -0.00 -0.04 1.21 1.10 1prvA8 ILE 22 HG23 0.16 -0.00 -0.06 -0.04 0.93 0.99 1prvA8 ILE 22 HD13 -0.22 -0.01 -0.04 -0.04 0.88 0.57 1prvA8 ASN 23 H 0.04 0.51 -0.11 -0.55 8.53 8.42 1prvA8 ASN 23 HA 0.08 0.06 0.43 -0.75 4.76 4.58 1prvA8 ASN 23 HB2 0.06 0.05 0.04 -0.04 2.88 2.99 1prvA8 ASN 23 HB3 0.05 -0.03 -0.04 -0.04 2.79 2.73 1prvA8 ASN 23 HD21 0.04 0.43 0.16 -0.04 7.03 7.62 1prvA8 ASN 23 HD22 0.04 -0.08 0.02 -0.04 7.74 7.68 1prvA8 LYS 24 H 0.08 0.17 -0.55 -0.55 8.42 7.56 1prvA8 LYS 24 HA 0.09 0.07 0.35 -0.75 4.32 4.08 1prvA8 LYS 24 HB2 0.20 0.14 -0.17 -0.04 1.87 2.00 1prvA8 LYS 24 HB3 0.11 0.10 0.13 -0.04 1.79 2.09 1prvA8 LYS 24 HG2 0.10 -0.05 0.07 -0.04 1.46 1.53 1prvA8 LYS 24 HG3 0.14 -0.05 0.04 -0.04 1.46 1.55 1prvA8 LYS 24 HD2 0.10 -0.09 0.01 -0.04 1.69 1.67 1prvA8 LYS 24 HD3 0.17 0.03 0.00 -0.04 1.68 1.85 1prvA8 LYS 24 HE2 0.09 0.09 0.01 -0.04 2.99 3.14 1prvA8 LYS 24 HE3 0.08 -0.03 0.05 -0.04 2.99 3.04 1prvA8 THR 25 H 0.03 0.11 0.00 -0.55 8.28 7.87 1prvA8 THR 25 HA 0.03 0.23 0.78 -0.75 4.39 4.68 1prvA8 THR 25 HB 0.03 0.07 -0.15 -0.04 4.32 4.23 1prvA8 THR 25 HG23 -0.03 -0.01 -0.02 -0.04 1.22 1.11 1prvA8 ARG 26 H -0.09 0.04 0.10 -0.55 8.46 7.96 1prvA8 ARG 26 HA -0.07 0.10 0.65 -0.75 4.34 4.27 1prvA8 ARG 26 HB2 -0.58 -0.02 0.07 -0.04 1.90 1.33 1prvA8 ARG 26 HB3 -0.40 -0.05 0.16 -0.04 1.80 1.47 1prvA8 ARG 26 HG2 -0.23 -0.06 -0.03 -0.04 1.67 1.31 1prvA8 ARG 26 HG3 -0.08 0.14 -0.27 -0.04 1.67 1.42 1prvA8 ARG 26 HD2 -0.03 0.02 0.07 -0.04 3.22 3.24 1prvA8 ARG 26 HD3 -0.15 -0.04 0.02 -0.04 3.22 3.01 1prvA8 PHE 27 H 0.15 0.17 0.18 -0.55 8.34 8.28 1prvA8 PHE 27 HA -0.00 0.04 0.37 -0.75 4.62 4.27 1prvA8 PHE 27 HB2 -0.01 0.08 0.11 -0.04 3.15 3.28 1prvA8 PHE 27 HB3 -0.02 -0.03 0.09 -0.04 3.06 3.07 1prvA8 PHE 27 HD2 0.00 -0.01 -0.11 -0.04 7.28 7.11 1prvA8 PHE 27 HE2 0.01 -0.04 -0.03 -0.04 7.38 7.28 1prvA8 PHE 27 HZ 0.01 -0.04 0.02 -0.04 7.32 7.27 1prvA8 VAL 28 H -0.91 0.19 0.22 -0.55 8.24 7.18 1prvA8 VAL 28 HA -0.12 0.20 0.61 -0.75 4.13 4.08 1prvA8 VAL 28 HB -0.11 -0.22 0.12 -0.04 2.12 1.87 1prvA8 VAL 28 HG13 -0.04 0.08 -0.23 -0.04 0.97 0.73 1prvA8 VAL 28 HG23 -0.16 0.01 -0.08 -0.04 0.95 0.67 1prvA8 ALA 29 H -0.11 0.17 0.09 -0.55 8.40 8.01 1prvA8 ALA 29 HA -0.11 0.24 0.58 -0.75 4.34 4.29 1prvA8 ALA 29 HB3 -0.03 0.02 0.16 -0.04 1.41 1.53 1prvA8 GLU 30 H -0.25 0.17 -0.81 -0.55 8.60 7.16 1prvA8 GLU 30 HA -0.09 0.09 0.32 -0.75 4.29 3.86 1prvA8 GLU 30 HB2 -0.06 0.05 -0.34 -0.04 2.09 1.69 1prvA8 GLU 30 HB3 -0.02 0.04 0.26 -0.04 1.99 2.23 1prvA8 GLU 30 HG2 -0.03 0.03 0.02 -0.04 2.34 2.32 1prvA8 GLU 30 HG3 -0.00 0.05 -0.01 -0.04 2.34 2.34 1prvA8 GLU 31 H -0.03 0.77 0.18 -0.55 8.60 8.98 1prvA8 GLU 31 HA 0.01 0.06 0.34 -0.75 4.29 3.95 1prvA8 GLU 31 HB2 -0.01 0.15 0.17 -0.04 2.09 2.36 1prvA8 GLU 31 HB3 -0.02 0.00 -0.02 -0.04 1.99 1.91 1prvA8 GLU 31 HG2 0.00 0.03 0.07 -0.04 2.34 2.40 1prvA8 GLU 31 HG3 -0.00 0.05 0.02 -0.04 2.34 2.37 1prvA8 THR 32 H -0.04 0.05 -0.42 -0.55 8.28 7.33 1prvA8 THR 32 HA -0.04 0.10 0.31 -0.75 4.39 4.01 1prvA8 THR 32 HB -0.06 -0.02 -0.06 -0.04 4.32 4.15 1prvA8 THR 32 HG23 -0.04 0.03 -0.02 -0.04 1.22 1.15 1prvA8 ARG 33 H -0.03 0.30 -0.32 -0.55 8.46 7.85 1prvA8 ARG 33 HA -0.14 0.09 0.57 -0.75 4.34 4.11 1prvA8 ARG 33 HB2 0.02 0.01 0.13 -0.04 1.90 2.03 1prvA8 ARG 33 HB3 0.19 0.04 -0.03 -0.04 1.80 1.96 1prvA8 ARG 33 HG2 0.01 0.06 -0.01 -0.04 1.67 1.69 1prvA8 ARG 33 HG3 -0.11 0.00 0.04 -0.04 1.67 1.56 1prvA8 ARG 33 HD2 -0.11 0.05 -0.14 -0.04 3.22 2.97 1prvA8 ARG 33 HD3 -0.06 -0.21 -0.23 -0.04 3.22 2.68 1prvA8 ASN 34 H 0.07 0.49 0.01 -0.55 8.53 8.55 1prvA8 ASN 34 HA 0.28 0.04 0.35 -0.75 4.76 4.68 1prvA8 ASN 34 HB2 0.08 -0.01 0.01 -0.04 2.88 2.92 1prvA8 ASN 34 HB3 0.05 0.03 0.12 -0.04 2.79 2.95 1prvA8 ASN 34 HD21 0.03 -0.01 -0.06 -0.04 7.03 6.94 1prvA8 ASN 34 HD22 0.03 0.01 -0.09 -0.04 7.74 7.66 1prvA8 ALA 35 H 0.01 0.67 -0.20 -0.55 8.40 8.33 1prvA8 ALA 35 HA 0.01 0.02 0.36 -0.75 4.34 3.99 1prvA8 ALA 35 HB3 -0.02 0.04 0.04 -0.04 1.41 1.42 1prvA8 VAL 36 H -0.09 0.30 -0.24 -0.55 8.24 7.66 1prvA8 VAL 36 HA -0.13 0.04 0.40 -0.75 4.13 3.69 1prvA8 VAL 36 HB -0.38 0.12 0.19 -0.04 2.12 2.01 1prvA8 VAL 36 HG13 -0.41 -0.02 -0.12 -0.04 0.97 0.39 1prvA8 VAL 36 HG23 -0.17 0.04 0.04 -0.04 0.95 0.82 1prvA8 TRP 37 H -0.06 0.67 -0.05 -0.55 7.97 7.98 1prvA8 TRP 37 HA -0.02 -0.01 0.33 -0.75 4.62 4.16 1prvA8 TRP 37 HB2 -0.02 0.08 0.13 -0.04 3.23 3.39 1prvA8 TRP 37 HB3 -0.01 -0.02 -0.03 -0.04 3.23 3.14 1prvA8 TRP 37 HD1 -0.02 -0.09 -0.30 -0.04 7.22 6.76 1prvA8 TRP 37 HE1 -0.01 0.01 -0.06 -0.04 10.20 10.10 1prvA8 TRP 37 HE3 0.01 -0.01 0.00 -0.04 7.59 7.55 1prvA8 TRP 37 HZ2 0.01 0.22 -0.09 -0.04 7.44 7.53 1prvA8 TRP 37 HZ3 0.07 -0.02 -0.05 -0.04 7.13 7.09 1prvA8 TRP 37 HH2 0.04 0.02 -0.03 -0.04 7.19 7.17 1prvA8 ALA 38 H 0.15 0.56 -0.32 -0.55 8.40 8.25 1prvA8 ALA 38 HA 0.10 0.02 0.46 -0.75 4.34 4.17 1prvA8 ALA 38 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 1prvA8 ALA 39 H 0.01 0.61 -0.03 -0.55 8.40 8.44 1prvA8 ALA 39 HA -0.02 -0.03 0.36 -0.75 4.34 3.90 1prvA8 ALA 39 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 1prvA8 ILE 40 H 0.02 0.56 -0.34 -0.55 8.25 7.95 1prvA8 ILE 40 HA 0.05 -0.04 0.20 -0.75 4.18 3.63 1prvA8 ILE 40 HB 0.18 0.22 0.09 -0.04 1.89 2.33 1prvA8 ILE 40 HG12 0.01 -0.04 -0.08 -0.04 1.49 1.34 1prvA8 ILE 40 HG13 -0.14 -0.06 -0.09 -0.04 1.21 0.88 1prvA8 ILE 40 HG23 0.30 -0.02 -0.20 -0.04 0.93 0.98 1prvA8 ILE 40 HD13 -0.30 -0.03 -0.15 -0.04 0.88 0.35 1prvA8 LYS 41 H 0.09 0.36 -0.35 -0.55 8.42 7.96 1prvA8 LYS 41 HA 0.09 0.07 0.50 -0.75 4.32 4.23 1prvA8 LYS 41 HB2 0.09 -0.05 0.04 -0.04 1.87 1.91 1prvA8 LYS 41 HB3 0.07 0.10 0.14 -0.04 1.79 2.06 1prvA8 LYS 41 HG2 0.04 -0.07 -0.03 -0.04 1.46 1.36 1prvA8 LYS 41 HG3 0.04 0.04 -0.28 -0.04 1.46 1.22 1prvA8 LYS 41 HD2 0.06 0.06 0.08 -0.04 1.69 1.86 1prvA8 LYS 41 HD3 0.06 -0.04 0.01 -0.04 1.68 1.67 1prvA8 LYS 41 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.92 1prvA8 LYS 41 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1prvA8 GLU 42 H 0.03 0.54 0.03 -0.55 8.60 8.65 1prvA8 GLU 42 HA 0.02 -0.00 0.36 -0.75 4.29 3.92 1prvA8 GLU 42 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.12 1prvA8 GLU 42 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.89 1prvA8 GLU 42 HG2 0.02 0.11 0.00 -0.04 2.34 2.43 1prvA8 GLU 42 HG3 0.01 -0.08 -0.09 -0.04 2.34 2.14 1prvA8 LEU 43 H -0.04 0.52 -0.08 -0.55 8.37 8.22 1prvA8 LEU 43 HA -0.14 0.05 0.62 -0.75 4.35 4.13 1prvA8 LEU 43 HB2 -0.16 -0.08 0.07 -0.04 1.64 1.43 1prvA8 LEU 43 HB3 -0.19 0.02 0.15 -0.04 1.64 1.59 1prvA8 LEU 43 HG -1.34 0.10 -0.14 -0.04 1.64 0.23 1prvA8 LEU 43 HD13 -0.26 -0.01 -0.00 -0.04 0.93 0.61 1prvA8 LEU 43 HD23 -0.19 -0.03 -0.07 -0.04 0.89 0.56 1prvA8 HIS 44 H -0.11 0.13 0.03 -0.55 8.41 7.91 1prvA8 HIS 44 HA 0.08 0.14 0.37 -0.75 4.63 4.46 1prvA8 HIS 44 HB2 0.04 -0.10 0.03 -0.04 3.26 3.20 1prvA8 HIS 44 HB3 0.04 0.21 0.37 -0.04 3.20 3.77 1prvA8 HIS 44 HD2 0.05 -0.13 -0.03 -0.04 6.97 6.82 1prvA8 HIS 44 HE1 0.02 -0.05 -0.03 -0.04 7.75 7.64 1prvA8 TYR 45 H 0.21 0.33 0.21 -0.55 8.29 8.48 1prvA8 TYR 45 HA 0.09 0.02 0.40 -0.75 4.56 4.31 1prvA8 TYR 45 HB2 0.03 0.08 -0.13 -0.04 3.06 3.00 1prvA8 TYR 45 HB3 0.06 0.05 -0.08 -0.04 2.98 2.97 1prvA8 TYR 45 HD2 0.06 0.01 -0.28 -0.04 7.15 6.90 1prvA8 TYR 45 HE2 0.04 -0.13 -0.07 -0.04 6.85 6.66 1prvA8 SER 46 H -0.42 0.48 0.14 -0.55 8.46 8.11 1prvA8 SER 46 HA -0.26 0.22 0.88 -0.75 4.49 4.58 1prvA8 SER 46 HB2 -0.10 0.02 -0.02 -0.04 3.95 3.80 1prvA8 SER 46 HB3 -0.15 0.03 0.21 -0.04 3.93 3.97 1prvA8 PRO 47 HA -0.29 0.01 0.44 -0.51 4.44 4.10 1prvA8 PRO 47 HB2 0.03 0.04 0.00 -0.04 2.28 2.32 1prvA8 PRO 47 HB3 0.21 -0.00 0.06 -0.04 2.02 2.25 1prvA8 PRO 47 HG2 0.02 0.08 0.08 -0.04 2.03 2.16 1prvA8 PRO 47 HG3 0.17 0.04 0.00 -0.04 2.03 2.20 1prvA8 PRO 47 HD2 -0.17 0.18 0.20 -0.04 3.68 3.85 1prvA8 PRO 47 HD3 -0.44 0.21 -0.30 -0.04 3.65 3.08 1prvA8 SER 48 H -0.09 0.32 0.03 -0.55 8.46 8.18 1prvA8 SER 48 HA -0.04 0.09 0.48 -0.75 4.49 4.26 1prvA8 SER 48 HB2 0.00 0.16 -0.14 -0.04 3.95 3.93 1prvA8 SER 48 HB3 -0.00 0.02 -0.11 -0.04 3.93 3.79 1prvA8 ALA 49 H -0.02 0.11 0.12 -0.55 8.40 8.06 1prvA8 ALA 49 HA -0.03 0.13 0.53 -0.75 4.34 4.22 1prvA8 ALA 49 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.44 1prvA8 VAL 50 H -0.01 -0.06 -0.06 -0.55 8.24 7.56 1prvA8 VAL 50 HA -0.00 -0.03 0.30 -0.75 4.13 3.64 1prvA8 VAL 50 HB -0.00 0.26 0.05 -0.04 2.12 2.38 1prvA8 VAL 50 HG13 0.00 -0.00 -0.11 -0.04 0.97 0.82 1prvA8 VAL 50 HG23 0.00 0.02 -0.33 -0.04 0.95 0.60 1prvA8 ALA 51 H -0.00 0.13 0.05 -0.55 8.40 8.03 1prvA8 ALA 51 HA -0.00 0.12 0.48 -0.75 4.34 4.18 1prvA8 ALA 51 HB3 -0.00 0.01 0.15 -0.04 1.41 1.53 1prvA8 ARG 52 H -0.00 0.59 -0.01 -0.55 8.46 8.48 1prvA8 ARG 52 HA -0.00 0.09 0.46 -0.75 4.34 4.14 1prvA8 ARG 52 HB2 -0.00 -0.00 0.18 -0.04 1.90 2.04 1prvA8 ARG 52 HB3 -0.00 -0.01 0.13 -0.04 1.80 1.88 1prvA8 ARG 52 HG2 -0.00 -0.05 -0.04 -0.04 1.67 1.54 1prvA8 ARG 52 HG3 -0.00 0.08 -0.07 -0.04 1.67 1.63 1prvA8 ARG 52 HD2 -0.01 -0.03 0.10 -0.04 3.22 3.24 1prvA8 ARG 52 HD3 -0.00 -0.07 0.04 -0.04 3.22 3.15 1prvA8 SER 53 H -0.00 0.52 -0.11 -0.55 8.46 8.32 1prvA8 SER 53 HA -0.00 0.09 0.48 -0.75 4.49 4.31 1prvA8 SER 53 HB2 -0.00 -0.12 0.12 -0.04 3.95 3.91 1prvA8 SER 53 HB3 -0.00 -0.02 -0.02 -0.04 3.93 3.85 1prvA8 LEU 54 H -0.00 0.07 0.10 -0.55 8.37 7.98 1prvA8 LEU 54 HA -0.00 0.00 0.34 -0.75 4.35 3.94 1prvA8 LEU 54 HB2 -0.00 -0.06 -0.11 -0.04 1.64 1.43 1prvA8 LEU 54 HB3 -0.00 0.18 0.08 -0.04 1.64 1.85 1prvA8 LEU 54 HG -0.00 0.05 -0.13 -0.04 1.64 1.52 1prvA8 LEU 54 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 1prvA8 LEU 54 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1prvA8 LYS 55 H -0.00 0.02 0.02 -0.55 8.42 7.90 1prvA8 LYS 55 HA -0.00 0.10 0.44 -0.75 4.32 4.11 1prvA8 LYS 55 HB2 -0.00 -0.05 0.13 -0.04 1.87 1.91 1prvA8 LYS 55 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.73 1prvA8 LYS 55 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.42 1prvA8 LYS 55 HG3 -0.00 0.06 -0.01 -0.04 1.46 1.46 1prvA8 LYS 55 HD2 -0.00 0.05 -0.31 -0.04 1.69 1.39 1prvA8 LYS 55 HD3 -0.00 -0.10 0.02 -0.04 1.68 1.55 1prvA8 LYS 55 HE2 -0.00 -0.07 0.01 -0.04 2.99 2.89 1prvA8 LYS 55 HE3 -0.00 -0.05 0.00 -0.04 2.99 2.90 1prvA8 VAL 56 H -0.00 0.13 0.10 -0.55 8.24 7.92 1prvA8 VAL 56 HA -0.00 0.18 0.57 -0.75 4.13 4.12 1prvA8 VAL 56 HB -0.00 0.04 0.03 -0.04 2.12 2.15 1prvA8 VAL 56 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.95 1prvA8 VAL 56 HG23 -0.00 0.05 -0.32 -0.04 0.95 0.64