============================================================================= 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 19.158 28.136 -7.889 -99.200 -91.000 PHE 27 1.000 20.101 39.446 -7.908 -99.200 -91.000 TRP 37 1.040 11.462 35.952 -1.141 -99.200 -91.000 TRP6 37 1.020 12.021 34.231 0.432 -99.200 -91.000 HIS 44 0.900 -2.240 26.072 1.439 -99.200 -91.000 TYR 45 0.840 6.234 25.125 1.983 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prvA20 MET 1 HA -0.01 0.00 0.20 -0.75 4.52 3.96 1prvA20 MET 1 HB2 -0.02 0.03 0.04 -0.04 2.15 2.15 1prvA20 MET 1 HB3 -0.01 -0.17 0.07 -0.04 2.03 1.88 1prvA20 MET 1 HG2 -0.01 0.00 -0.26 -0.04 2.63 2.32 1prvA20 MET 1 HG3 -0.03 0.02 -0.03 -0.04 2.56 2.48 1prvA20 MET 1 HE3 -0.08 0.00 -0.01 -0.04 2.10 1.97 1prvA20 ALA 2 H 0.02 0.09 -0.06 -0.55 8.40 7.90 1prvA20 ALA 2 HA 0.01 0.10 0.55 -0.75 4.34 4.25 1prvA20 ALA 2 HB3 0.02 0.04 0.03 -0.04 1.41 1.46 1prvA20 THR 3 H 0.08 0.25 0.12 -0.55 8.28 8.18 1prvA20 THR 3 HA 0.19 0.12 0.39 -0.75 4.39 4.34 1prvA20 THR 3 HB 0.08 0.07 0.33 -0.04 4.32 4.76 1prvA20 THR 3 HG23 0.14 -0.04 0.18 -0.04 1.22 1.45 1prvA20 ILE 4 H 0.32 0.19 0.18 -0.55 8.25 8.39 1prvA20 ILE 4 HA -0.05 0.07 0.34 -0.75 4.18 3.79 1prvA20 ILE 4 HB 0.13 0.01 0.16 -0.04 1.89 2.15 1prvA20 ILE 4 HG12 -0.27 0.01 0.06 -0.04 1.49 1.24 1prvA20 ILE 4 HG13 -0.61 0.02 0.08 -0.04 1.21 0.66 1prvA20 ILE 4 HG23 -0.05 0.01 -0.12 -0.04 0.93 0.72 1prvA20 ILE 4 HD13 -0.31 0.02 0.01 -0.04 0.88 0.56 1prvA20 LYS 5 H 0.05 0.09 -0.44 -0.55 8.42 7.56 1prvA20 LYS 5 HA -0.01 -0.04 0.36 -0.75 4.32 3.88 1prvA20 LYS 5 HB2 0.02 0.30 0.14 -0.04 1.87 2.29 1prvA20 LYS 5 HB3 0.01 0.03 0.01 -0.04 1.79 1.79 1prvA20 LYS 5 HG2 0.03 -0.12 0.07 -0.04 1.46 1.40 1prvA20 LYS 5 HG3 0.02 0.09 0.06 -0.04 1.46 1.59 1prvA20 LYS 5 HD2 0.00 0.05 0.03 -0.04 1.69 1.73 1prvA20 LYS 5 HD3 -0.00 -0.08 0.06 -0.04 1.68 1.61 1prvA20 LYS 5 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1prvA20 LYS 5 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1prvA20 ASP 6 H 0.02 0.35 -0.25 -0.55 8.40 7.97 1prvA20 ASP 6 HA -0.01 0.11 0.65 -0.75 4.63 4.62 1prvA20 ASP 6 HB2 0.01 -0.05 0.11 -0.04 2.71 2.73 1prvA20 ASP 6 HB3 0.00 0.03 0.02 -0.04 2.70 2.71 1prvA20 VAL 7 H 0.01 0.63 -0.11 -0.55 8.24 8.22 1prvA20 VAL 7 HA -0.00 0.09 0.32 -0.75 4.13 3.78 1prvA20 VAL 7 HB -0.00 -0.11 -0.20 -0.04 2.12 1.77 1prvA20 VAL 7 HG13 -0.02 0.03 -0.27 -0.04 0.97 0.66 1prvA20 VAL 7 HG23 0.06 0.06 -0.05 -0.04 0.95 0.97 1prvA20 ALA 8 H -0.05 0.52 -0.30 -0.55 8.40 8.02 1prvA20 ALA 8 HA -0.10 0.02 0.30 -0.75 4.34 3.80 1prvA20 ALA 8 HB3 -0.10 0.01 -0.12 -0.04 1.41 1.16 1prvA20 LYS 9 H -0.04 0.22 -0.41 -0.55 8.42 7.63 1prvA20 LYS 9 HA -0.05 0.11 -0.15 -0.75 4.32 3.48 1prvA20 LYS 9 HB2 -0.02 0.09 0.17 -0.04 1.87 2.06 1prvA20 LYS 9 HB3 -0.02 -0.01 -0.02 -0.04 1.79 1.70 1prvA20 LYS 9 HG2 -0.03 0.14 0.22 -0.04 1.46 1.75 1prvA20 LYS 9 HG3 -0.04 -0.13 0.18 -0.04 1.46 1.43 1prvA20 LYS 9 HD2 -0.02 -0.11 0.07 -0.04 1.69 1.60 1prvA20 LYS 9 HD3 -0.02 0.08 0.08 -0.04 1.68 1.78 1prvA20 LYS 9 HE2 -0.02 0.04 0.03 -0.04 2.99 3.00 1prvA20 LYS 9 HE3 -0.02 -0.02 0.04 -0.04 2.99 2.95 1prvA20 ARG 10 H -0.03 0.58 -0.21 -0.55 8.46 8.26 1prvA20 ARG 10 HA -0.02 -0.02 0.29 -0.75 4.34 3.83 1prvA20 ARG 10 HB2 -0.01 0.09 0.09 -0.04 1.90 2.03 1prvA20 ARG 10 HB3 -0.02 0.05 -0.04 -0.04 1.80 1.76 1prvA20 ARG 10 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.59 1prvA20 ARG 10 HG3 -0.01 -0.03 -0.02 -0.04 1.67 1.58 1prvA20 ARG 10 HD2 -0.01 0.03 -0.12 -0.04 3.22 3.07 1prvA20 ARG 10 HD3 -0.01 0.01 0.09 -0.04 3.22 3.26 1prvA20 ALA 11 H -0.05 0.33 -0.50 -0.55 8.40 7.64 1prvA20 ALA 11 HA -0.04 0.01 0.40 -0.75 4.34 3.95 1prvA20 ALA 11 HB3 -0.08 -0.00 -0.01 -0.04 1.41 1.27 1prvA20 ASN 12 H -0.07 0.76 -0.05 -0.55 8.53 8.62 1prvA20 ASN 12 HA -0.05 0.04 0.48 -0.75 4.76 4.48 1prvA20 ASN 12 HB2 -0.06 0.17 -0.18 -0.04 2.88 2.76 1prvA20 ASN 12 HB3 -0.09 -0.08 -0.05 -0.04 2.79 2.53 1prvA20 ASN 12 HD21 -0.07 -0.05 -0.07 -0.04 7.03 6.79 1prvA20 ASN 12 HD22 -0.03 -0.02 -0.07 -0.04 7.74 7.58 1prvA20 VAL 13 H -0.04 0.17 0.10 -0.55 8.24 7.92 1prvA20 VAL 13 HA -0.03 0.03 0.40 -0.75 4.13 3.78 1prvA20 VAL 13 HB -0.06 -0.01 -0.01 -0.04 2.12 2.00 1prvA20 VAL 13 HG13 -0.03 -0.01 -0.02 -0.04 0.97 0.87 1prvA20 VAL 13 HG23 -0.02 0.00 -0.02 -0.04 0.95 0.87 1prvA20 SER 14 H -0.08 0.16 0.40 -0.55 8.46 8.39 1prvA20 SER 14 HA -0.06 0.20 0.46 -0.75 4.49 4.34 1prvA20 SER 14 HB2 -0.06 -0.07 -0.01 -0.04 3.95 3.77 1prvA20 SER 14 HB3 -0.05 -0.14 0.21 -0.04 3.93 3.91 1prvA20 THR 15 H -0.07 0.26 0.16 -0.55 8.28 8.09 1prvA20 THR 15 HA -0.12 0.09 0.37 -0.75 4.39 3.98 1prvA20 THR 15 HB -0.07 0.00 0.05 -0.04 4.32 4.25 1prvA20 THR 15 HG23 -0.04 0.06 0.00 -0.04 1.22 1.20 1prvA20 THR 16 H -0.13 0.07 -0.49 -0.55 8.28 7.17 1prvA20 THR 16 HA -0.26 0.05 0.36 -0.75 4.39 3.79 1prvA20 THR 16 HB -0.31 0.06 -0.02 -0.04 4.32 4.00 1prvA20 THR 16 HG23 -0.05 0.01 0.02 -0.04 1.22 1.16 1prvA20 THR 17 H -0.26 0.48 -0.13 -0.55 8.28 7.83 1prvA20 THR 17 HA -0.33 0.03 0.35 -0.75 4.39 3.68 1prvA20 THR 17 HB -0.15 0.06 0.13 -0.04 4.32 4.32 1prvA20 THR 17 HG23 -0.17 0.01 -0.04 -0.04 1.22 0.98 1prvA20 VAL 18 H -0.23 0.25 -0.25 -0.55 8.24 7.46 1prvA20 VAL 18 HA -0.32 0.07 0.47 -0.75 4.13 3.58 1prvA20 VAL 18 HB -0.19 0.13 0.20 -0.04 2.12 2.21 1prvA20 VAL 18 HG13 -0.26 -0.01 -0.07 -0.04 0.97 0.58 1prvA20 VAL 18 HG23 -0.22 0.00 0.03 -0.04 0.95 0.72 1prvA20 SER 19 H -0.21 0.53 -0.02 -0.55 8.46 8.21 1prvA20 SER 19 HA -0.07 0.01 0.40 -0.75 4.49 4.08 1prvA20 SER 19 HB2 -0.11 0.11 0.16 -0.04 3.95 4.07 1prvA20 SER 19 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.91 1prvA20 HIS 20 H -0.22 0.62 -0.16 -0.55 8.41 8.11 1prvA20 HIS 20 HA -0.03 -0.10 0.37 -0.75 4.63 4.12 1prvA20 HIS 20 HB2 -0.09 0.15 0.12 -0.04 3.26 3.40 1prvA20 HIS 20 HB3 -0.04 0.14 0.05 -0.04 3.20 3.30 1prvA20 HIS 20 HD2 -0.03 -0.09 -0.03 -0.04 6.97 6.77 1prvA20 HIS 20 HE1 -0.03 -0.03 -0.09 -0.04 7.75 7.55 1prvA20 VAL 21 H -0.10 0.44 -0.24 -0.55 8.24 7.78 1prvA20 VAL 21 HA -0.03 0.02 0.37 -0.75 4.13 3.73 1prvA20 VAL 21 HB -0.44 0.08 0.22 -0.04 2.12 1.95 1prvA20 VAL 21 HG13 -0.82 -0.00 -0.09 -0.04 0.97 0.02 1prvA20 VAL 21 HG23 -0.24 0.01 0.00 -0.04 0.95 0.67 1prvA20 ILE 22 H -0.16 0.64 0.01 -0.55 8.25 8.18 1prvA20 ILE 22 HA 0.27 0.03 0.37 -0.75 4.18 4.09 1prvA20 ILE 22 HB -0.02 0.01 0.16 -0.04 1.89 1.99 1prvA20 ILE 22 HG12 0.05 -0.02 0.02 -0.04 1.49 1.50 1prvA20 ILE 22 HG13 -0.34 0.09 0.08 -0.04 1.21 1.00 1prvA20 ILE 22 HG23 0.12 -0.01 -0.11 -0.04 0.93 0.88 1prvA20 ILE 22 HD13 -0.09 -0.04 -0.06 -0.04 0.88 0.66 1prvA20 ASN 23 H 0.04 0.56 -0.04 -0.55 8.53 8.54 1prvA20 ASN 23 HA 0.07 0.04 0.41 -0.75 4.76 4.52 1prvA20 ASN 23 HB2 0.06 0.06 0.06 -0.04 2.88 3.02 1prvA20 ASN 23 HB3 0.05 -0.04 0.02 -0.04 2.79 2.77 1prvA20 ASN 23 HD21 0.03 0.47 0.18 -0.04 7.03 7.67 1prvA20 ASN 23 HD22 0.03 -0.09 0.03 -0.04 7.74 7.66 1prvA20 LYS 24 H 0.09 0.18 -0.72 -0.55 8.42 7.41 1prvA20 LYS 24 HA 0.12 0.03 0.24 -0.75 4.32 3.95 1prvA20 LYS 24 HB2 0.14 0.10 -0.22 -0.04 1.87 1.84 1prvA20 LYS 24 HB3 0.09 0.08 0.17 -0.04 1.79 2.08 1prvA20 LYS 24 HG2 0.13 -0.04 0.09 -0.04 1.46 1.59 1prvA20 LYS 24 HG3 0.18 -0.02 0.04 -0.04 1.46 1.61 1prvA20 LYS 24 HD2 0.12 0.02 0.01 -0.04 1.69 1.79 1prvA20 LYS 24 HD3 0.08 -0.01 0.04 -0.04 1.68 1.75 1prvA20 LYS 24 HE2 0.09 -0.02 0.02 -0.04 2.99 3.04 1prvA20 LYS 24 HE3 0.15 -0.02 0.01 -0.04 2.99 3.09 1prvA20 THR 25 H 0.06 0.27 -0.11 -0.55 8.28 7.95 1prvA20 THR 25 HA 0.03 0.19 0.69 -0.75 4.39 4.55 1prvA20 THR 25 HB -0.02 -0.02 0.01 -0.04 4.32 4.25 1prvA20 THR 25 HG23 0.03 0.02 -0.15 -0.04 1.22 1.08 1prvA20 ARG 26 H -0.10 0.06 0.06 -0.55 8.46 7.93 1prvA20 ARG 26 HA -0.03 0.09 0.57 -0.75 4.34 4.21 1prvA20 ARG 26 HB2 -0.33 -0.02 0.07 -0.04 1.90 1.59 1prvA20 ARG 26 HB3 -0.53 -0.06 0.15 -0.04 1.80 1.31 1prvA20 ARG 26 HG2 -0.08 0.09 -0.23 -0.04 1.67 1.41 1prvA20 ARG 26 HG3 -0.08 0.03 -0.01 -0.04 1.67 1.57 1prvA20 ARG 26 HD2 -0.20 -0.01 -0.01 -0.04 3.22 2.96 1prvA20 ARG 26 HD3 -0.30 -0.06 -0.03 -0.04 3.22 2.79 1prvA20 PHE 27 H 0.17 0.21 0.16 -0.55 8.34 8.32 1prvA20 PHE 27 HA 0.01 0.04 0.29 -0.75 4.62 4.21 1prvA20 PHE 27 HB2 0.01 0.10 0.06 -0.04 3.15 3.27 1prvA20 PHE 27 HB3 -0.00 -0.05 0.07 -0.04 3.06 3.03 1prvA20 PHE 27 HD2 0.02 -0.01 -0.12 -0.04 7.28 7.12 1prvA20 PHE 27 HE2 0.03 -0.07 -0.07 -0.04 7.38 7.23 1prvA20 PHE 27 HZ 0.02 -0.10 -0.01 -0.04 7.32 7.19 1prvA20 VAL 28 H -0.86 0.18 0.16 -0.55 8.24 7.17 1prvA20 VAL 28 HA -0.22 0.16 0.77 -0.75 4.13 4.10 1prvA20 VAL 28 HB -0.17 -0.12 0.11 -0.04 2.12 1.89 1prvA20 VAL 28 HG13 -0.06 0.06 -0.17 -0.04 0.97 0.76 1prvA20 VAL 28 HG23 -0.23 0.03 -0.08 -0.04 0.95 0.63 1prvA20 ALA 29 H -0.16 0.12 0.14 -0.55 8.40 7.95 1prvA20 ALA 29 HA -0.10 0.14 0.42 -0.75 4.34 4.05 1prvA20 ALA 29 HB3 -0.04 0.01 0.13 -0.04 1.41 1.47 1prvA20 GLU 30 H -0.01 0.19 0.18 -0.55 8.60 8.42 1prvA20 GLU 30 HA -0.01 0.12 0.39 -0.75 4.29 4.04 1prvA20 GLU 30 HB2 0.02 -0.05 0.16 -0.04 2.09 2.18 1prvA20 GLU 30 HB3 0.03 0.06 0.00 -0.04 1.99 2.04 1prvA20 GLU 30 HG2 0.09 -0.01 0.12 -0.04 2.34 2.50 1prvA20 GLU 30 HG3 0.06 0.05 0.06 -0.04 2.34 2.47 1prvA20 GLU 31 H -0.02 0.05 -0.23 -0.55 8.60 7.86 1prvA20 GLU 31 HA -0.01 0.10 0.31 -0.75 4.29 3.93 1prvA20 GLU 31 HB2 -0.03 -0.08 0.05 -0.04 2.09 1.99 1prvA20 GLU 31 HB3 -0.02 0.12 -0.02 -0.04 1.99 2.03 1prvA20 GLU 31 HG2 -0.00 0.06 0.02 -0.04 2.34 2.38 1prvA20 GLU 31 HG3 -0.01 -0.10 0.06 -0.04 2.34 2.25 1prvA20 THR 32 H -0.08 0.06 -0.24 -0.55 8.28 7.47 1prvA20 THR 32 HA -0.08 0.13 0.31 -0.75 4.39 3.99 1prvA20 THR 32 HB -0.14 0.03 0.03 -0.04 4.32 4.20 1prvA20 THR 32 HG23 -0.11 0.02 -0.10 -0.04 1.22 1.00 1prvA20 ARG 33 H -0.13 0.44 -0.18 -0.55 8.46 8.04 1prvA20 ARG 33 HA -0.21 0.03 0.34 -0.75 4.34 3.74 1prvA20 ARG 33 HB2 -0.14 0.03 0.03 -0.04 1.90 1.78 1prvA20 ARG 33 HB3 0.02 0.02 0.08 -0.04 1.80 1.88 1prvA20 ARG 33 HG2 0.28 -0.03 -0.10 -0.04 1.67 1.78 1prvA20 ARG 33 HG3 0.05 0.01 0.02 -0.04 1.67 1.71 1prvA20 ARG 33 HD2 0.31 0.04 -0.03 -0.04 3.22 3.51 1prvA20 ARG 33 HD3 0.13 0.00 -0.02 -0.04 3.22 3.29 1prvA20 ASN 34 H 0.02 0.68 -0.05 -0.55 8.53 8.63 1prvA20 ASN 34 HA 0.23 0.01 0.37 -0.75 4.76 4.61 1prvA20 ASN 34 HB2 0.04 0.08 0.08 -0.04 2.88 3.04 1prvA20 ASN 34 HB3 0.07 -0.03 -0.01 -0.04 2.79 2.78 1prvA20 ASN 34 HD21 0.04 -0.05 -0.16 -0.04 7.03 6.81 1prvA20 ASN 34 HD22 0.06 -0.07 -0.00 -0.04 7.74 7.68 1prvA20 ALA 35 H -0.02 0.58 -0.22 -0.55 8.40 8.20 1prvA20 ALA 35 HA 0.00 0.03 0.32 -0.75 4.34 3.94 1prvA20 ALA 35 HB3 -0.04 0.01 0.06 -0.04 1.41 1.40 1prvA20 VAL 36 H -0.15 0.64 -0.15 -0.55 8.24 8.03 1prvA20 VAL 36 HA -0.18 -0.01 0.31 -0.75 4.13 3.49 1prvA20 VAL 36 HB -0.50 0.19 0.17 -0.04 2.12 1.94 1prvA20 VAL 36 HG13 -0.70 -0.03 -0.10 -0.04 0.97 0.09 1prvA20 VAL 36 HG23 -0.25 0.01 -0.07 -0.04 0.95 0.60 1prvA20 TRP 37 H -0.17 0.54 -0.15 -0.55 7.97 7.64 1prvA20 TRP 37 HA -0.04 -0.03 0.44 -0.75 4.62 4.24 1prvA20 TRP 37 HB2 -0.02 0.13 0.12 -0.04 3.23 3.42 1prvA20 TRP 37 HB3 -0.02 -0.04 0.02 -0.04 3.23 3.16 1prvA20 TRP 37 HD1 -0.02 -0.03 -0.14 -0.04 7.22 7.00 1prvA20 TRP 37 HE1 -0.00 -0.00 -0.05 -0.04 10.20 10.10 1prvA20 TRP 37 HE3 -0.04 -0.05 0.02 -0.04 7.59 7.48 1prvA20 TRP 37 HZ2 -0.00 0.15 -0.12 -0.04 7.44 7.43 1prvA20 TRP 37 HZ3 -0.04 -0.03 -0.02 -0.04 7.13 7.00 1prvA20 TRP 37 HH2 -0.02 0.02 -0.02 -0.04 7.19 7.13 1prvA20 ALA 38 H 0.13 0.61 -0.30 -0.55 8.40 8.29 1prvA20 ALA 38 HA 0.09 0.05 0.50 -0.75 4.34 4.23 1prvA20 ALA 38 HB3 0.06 -0.02 0.10 -0.04 1.41 1.51 1prvA20 ALA 39 H 0.04 0.16 -0.86 -0.55 8.40 7.19 1prvA20 ALA 39 HA 0.02 0.06 0.79 -0.75 4.34 4.45 1prvA20 ALA 39 HB3 -0.04 0.03 -0.03 -0.04 1.41 1.34 1prvA20 ILE 40 H -0.02 0.63 0.17 -0.55 8.25 8.48 1prvA20 ILE 40 HA -0.07 0.02 0.32 -0.75 4.18 3.71 1prvA20 ILE 40 HB 0.06 0.08 0.16 -0.04 1.89 2.16 1prvA20 ILE 40 HG12 -0.33 -0.11 0.02 -0.04 1.49 1.03 1prvA20 ILE 40 HG13 -0.18 0.10 0.09 -0.04 1.21 1.18 1prvA20 ILE 40 HG23 -0.15 -0.02 -0.12 -0.04 0.93 0.60 1prvA20 ILE 40 HD13 -0.24 -0.01 -0.06 -0.04 0.88 0.53 1prvA20 LYS 41 H 0.08 0.32 -0.19 -0.55 8.42 8.07 1prvA20 LYS 41 HA 0.04 0.15 0.69 -0.75 4.32 4.45 1prvA20 LYS 41 HB2 0.04 0.00 0.17 -0.04 1.87 2.04 1prvA20 LYS 41 HB3 0.07 -0.03 -0.00 -0.04 1.79 1.79 1prvA20 LYS 41 HG2 0.13 0.08 0.12 -0.04 1.46 1.74 1prvA20 LYS 41 HG3 0.07 0.02 -0.08 -0.04 1.46 1.44 1prvA20 LYS 41 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 1prvA20 LYS 41 HD3 0.03 -0.02 0.03 -0.04 1.68 1.67 1prvA20 LYS 41 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.93 1prvA20 LYS 41 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 1prvA20 GLU 42 H 0.05 0.29 -0.73 -0.55 8.60 7.67 1prvA20 GLU 42 HA 0.04 0.17 0.72 -0.75 4.29 4.46 1prvA20 GLU 42 HB2 0.04 -0.13 -0.55 -0.04 2.09 1.42 1prvA20 GLU 42 HB3 0.04 0.10 -0.07 -0.04 1.99 2.02 1prvA20 GLU 42 HG2 0.03 0.01 0.04 -0.04 2.34 2.38 1prvA20 GLU 42 HG3 0.03 0.04 -0.01 -0.04 2.34 2.37 1prvA20 LEU 43 H 0.05 0.44 0.14 -0.55 8.37 8.45 1prvA20 LEU 43 HA 0.07 0.10 0.59 -0.75 4.35 4.36 1prvA20 LEU 43 HB2 0.04 0.07 0.17 -0.04 1.64 1.88 1prvA20 LEU 43 HB3 0.05 -0.06 0.18 -0.04 1.64 1.77 1prvA20 LEU 43 HG 0.02 -0.01 0.04 -0.04 1.64 1.65 1prvA20 LEU 43 HD13 0.03 -0.00 0.04 -0.04 0.93 0.95 1prvA20 LEU 43 HD23 0.03 0.03 -0.08 -0.04 0.89 0.82 1prvA20 HIS 44 H 0.10 -0.06 -0.78 -0.55 8.41 7.12 1prvA20 HIS 44 HA 0.07 0.01 0.28 -0.75 4.63 4.23 1prvA20 HIS 44 HB2 0.03 0.02 -0.45 -0.04 3.26 2.82 1prvA20 HIS 44 HB3 0.04 -0.01 0.14 -0.04 3.20 3.33 1prvA20 HIS 44 HD2 0.02 0.03 -0.04 -0.04 6.97 6.93 1prvA20 HIS 44 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.67 1prvA20 TYR 45 H -0.21 0.27 0.20 -0.55 8.29 8.00 1prvA20 TYR 45 HA 0.06 -0.07 0.60 -0.75 4.56 4.40 1prvA20 TYR 45 HB2 0.01 0.13 -0.02 -0.04 3.06 3.14 1prvA20 TYR 45 HB3 -0.03 0.10 0.02 -0.04 2.98 3.03 1prvA20 TYR 45 HD2 0.01 -0.06 0.03 -0.04 7.15 7.10 1prvA20 TYR 45 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.79 1prvA20 SER 46 H -0.40 0.03 0.09 -0.55 8.46 7.64 1prvA20 SER 46 HA -0.29 0.24 0.90 -0.75 4.49 4.59 1prvA20 SER 46 HB2 -0.09 -0.09 0.18 -0.04 3.95 3.90 1prvA20 SER 46 HB3 -0.10 0.09 0.08 -0.04 3.93 3.96 1prvA20 PRO 47 HA -0.30 -0.00 0.42 -0.51 4.44 4.04 1prvA20 PRO 47 HB2 -0.05 0.20 -0.03 -0.04 2.28 2.36 1prvA20 PRO 47 HB3 0.06 -0.02 0.09 -0.04 2.02 2.12 1prvA20 PRO 47 HG2 -0.08 0.07 -0.01 -0.04 2.03 1.96 1prvA20 PRO 47 HG3 -0.02 0.03 -0.00 -0.04 2.03 2.00 1prvA20 PRO 47 HD2 -0.25 0.13 0.14 -0.04 3.68 3.66 1prvA20 PRO 47 HD3 -0.66 0.14 -0.19 -0.04 3.65 2.91 1prvA20 SER 48 H -0.01 0.05 0.14 -0.55 8.46 8.10 1prvA20 SER 48 HA -0.03 0.09 0.51 -0.75 4.49 4.30 1prvA20 SER 48 HB2 0.00 0.06 0.05 -0.04 3.95 4.01 1prvA20 SER 48 HB3 0.01 -0.01 0.11 -0.04 3.93 4.00 1prvA20 ALA 49 H -0.02 0.13 0.12 -0.55 8.40 8.09 1prvA20 ALA 49 HA -0.01 0.18 0.34 -0.75 4.34 4.10 1prvA20 ALA 49 HB3 -0.00 0.03 -0.02 -0.04 1.41 1.37 1prvA20 VAL 50 H -0.02 0.12 -0.07 -0.55 8.24 7.72 1prvA20 VAL 50 HA -0.03 0.11 0.36 -0.75 4.13 3.83 1prvA20 VAL 50 HB -0.02 0.01 0.08 -0.04 2.12 2.15 1prvA20 VAL 50 HG13 -0.06 0.05 -0.05 -0.04 0.97 0.87 1prvA20 VAL 50 HG23 -0.02 -0.01 0.06 -0.04 0.95 0.95 1prvA20 ALA 51 H -0.01 0.51 0.27 -0.55 8.40 8.63 1prvA20 ALA 51 HA -0.00 0.01 0.27 -0.75 4.34 3.86 1prvA20 ALA 51 HB3 -0.00 0.04 0.04 -0.04 1.41 1.44 1prvA20 ARG 52 H -0.01 0.16 -0.78 -0.55 8.46 7.28 1prvA20 ARG 52 HA -0.00 0.07 0.62 -0.75 4.34 4.28 1prvA20 ARG 52 HB2 -0.01 -0.05 -0.17 -0.04 1.90 1.64 1prvA20 ARG 52 HB3 -0.00 -0.06 -0.12 -0.04 1.80 1.58 1prvA20 ARG 52 HG2 -0.00 0.02 0.02 -0.04 1.67 1.66 1prvA20 ARG 52 HG3 -0.01 0.21 -0.52 -0.04 1.67 1.31 1prvA20 ARG 52 HD2 -0.00 -0.06 -0.04 -0.04 3.22 3.07 1prvA20 ARG 52 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.14 1prvA20 SER 53 H -0.00 0.16 0.03 -0.55 8.46 8.10 1prvA20 SER 53 HA -0.00 0.07 0.36 -0.75 4.49 4.17 1prvA20 SER 53 HB2 0.00 0.08 -0.02 -0.04 3.95 3.97 1prvA20 SER 53 HB3 0.00 0.01 0.07 -0.04 3.93 3.97 1prvA20 LEU 54 H -0.00 -0.00 -0.07 -0.55 8.37 7.75 1prvA20 LEU 54 HA -0.00 0.00 0.27 -0.75 4.35 3.86 1prvA20 LEU 54 HB2 -0.00 -0.04 -0.25 -0.04 1.64 1.30 1prvA20 LEU 54 HB3 -0.00 0.18 -0.04 -0.04 1.64 1.74 1prvA20 LEU 54 HG -0.00 0.04 0.07 -0.04 1.64 1.71 1prvA20 LEU 54 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.88 1prvA20 LEU 54 HD23 -0.00 0.04 0.03 -0.04 0.89 0.91 1prvA20 LYS 55 H -0.00 0.23 0.15 -0.55 8.42 8.24 1prvA20 LYS 55 HA 0.00 0.05 0.57 -0.75 4.32 4.19 1prvA20 LYS 55 HB2 0.00 0.07 -0.25 -0.04 1.87 1.65 1prvA20 LYS 55 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 1prvA20 LYS 55 HG2 0.00 -0.03 -0.13 -0.04 1.46 1.27 1prvA20 LYS 55 HG3 0.00 0.02 0.08 -0.04 1.46 1.52 1prvA20 LYS 55 HD2 0.00 0.02 -0.02 -0.04 1.69 1.64 1prvA20 LYS 55 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 1prvA20 LYS 55 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1prvA20 LYS 55 HE3 0.00 0.01 -0.00 -0.04 2.99 2.95 1prvA20 VAL 56 H 0.00 0.12 0.05 -0.55 8.24 7.85 1prvA20 VAL 56 HA 0.00 0.05 0.20 -0.75 4.13 3.63 1prvA20 VAL 56 HB 0.00 0.01 0.08 -0.04 2.12 2.17 1prvA20 VAL 56 HG13 0.00 -0.00 -0.01 -0.04 0.97 0.92 1prvA20 VAL 56 HG23 0.00 0.01 -0.18 -0.04 0.95 0.74