============================================================================= 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 20.452 27.715 -7.323 -99.200 -91.000 PHE 27 1.000 18.322 39.679 -7.271 -99.200 -91.000 TRP 37 1.040 11.190 35.846 -1.073 -99.200 -91.000 TRP6 37 1.020 11.911 33.915 0.152 -99.200 -91.000 HIS 44 0.900 -1.754 30.077 2.969 -99.200 -91.000 TYR 45 0.840 8.068 25.495 1.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prvA13 MET 1 HA 0.11 0.31 0.25 -0.75 4.52 4.43 1prvA13 MET 1 HB2 0.09 -0.05 0.05 -0.04 2.15 2.20 1prvA13 MET 1 HB3 0.07 0.14 0.07 -0.04 2.03 2.27 1prvA13 MET 1 HG2 0.07 0.01 -0.29 -0.04 2.63 2.37 1prvA13 MET 1 HG3 0.05 -0.11 -0.03 -0.04 2.56 2.43 1prvA13 MET 1 HE3 0.03 -0.02 0.01 -0.04 2.10 2.08 1prvA13 ALA 2 H 0.04 0.17 0.11 -0.55 8.40 8.16 1prvA13 ALA 2 HA 0.08 0.04 0.46 -0.75 4.34 4.16 1prvA13 ALA 2 HB3 0.00 -0.04 0.18 -0.04 1.41 1.51 1prvA13 THR 3 H -0.05 0.00 0.04 -0.55 8.28 7.73 1prvA13 THR 3 HA -0.13 -0.12 0.29 -0.75 4.39 3.67 1prvA13 THR 3 HB -0.23 0.20 -0.06 -0.04 4.32 4.18 1prvA13 THR 3 HG23 -0.11 -0.02 -0.10 -0.04 1.22 0.96 1prvA13 ILE 4 H -0.28 0.15 0.02 -0.55 8.25 7.59 1prvA13 ILE 4 HA -0.28 0.05 0.31 -0.75 4.18 3.50 1prvA13 ILE 4 HB -1.09 0.18 -0.38 -0.04 1.89 0.57 1prvA13 ILE 4 HG12 -0.32 0.00 -0.02 -0.04 1.49 1.11 1prvA13 ILE 4 HG13 -0.10 0.06 -0.05 -0.04 1.21 1.08 1prvA13 ILE 4 HG23 -0.13 -0.00 -0.08 -0.04 0.93 0.68 1prvA13 ILE 4 HD13 -0.11 -0.03 0.00 -0.04 0.88 0.71 1prvA13 LYS 5 H -0.17 0.54 -1.03 -0.55 8.42 7.21 1prvA13 LYS 5 HA -0.08 0.10 0.44 -0.75 4.32 4.03 1prvA13 LYS 5 HB2 -0.07 -0.11 0.05 -0.04 1.87 1.70 1prvA13 LYS 5 HB3 -0.05 0.04 -0.03 -0.04 1.79 1.71 1prvA13 LYS 5 HG2 -0.04 -0.02 -0.00 -0.04 1.46 1.36 1prvA13 LYS 5 HG3 -0.07 0.18 0.00 -0.04 1.46 1.53 1prvA13 LYS 5 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1prvA13 LYS 5 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 1prvA13 LYS 5 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1prvA13 LYS 5 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.92 1prvA13 ASP 6 H -0.09 0.08 -0.10 -0.55 8.40 7.75 1prvA13 ASP 6 HA -0.06 0.13 0.39 -0.75 4.63 4.34 1prvA13 ASP 6 HB2 -0.07 -0.09 0.08 -0.04 2.71 2.59 1prvA13 ASP 6 HB3 -0.05 0.10 -0.07 -0.04 2.70 2.64 1prvA13 VAL 7 H -0.11 -0.07 -0.29 -0.55 8.24 7.23 1prvA13 VAL 7 HA -0.08 0.09 0.20 -0.75 4.13 3.59 1prvA13 VAL 7 HB -0.15 -0.08 -0.03 -0.04 2.12 1.82 1prvA13 VAL 7 HG13 -0.11 0.06 -0.14 -0.04 0.97 0.74 1prvA13 VAL 7 HG23 -0.10 0.01 -0.06 -0.04 0.95 0.75 1prvA13 ALA 8 H -0.11 0.24 -0.62 -0.55 8.40 7.37 1prvA13 ALA 8 HA -0.10 0.08 0.13 -0.75 4.34 3.69 1prvA13 ALA 8 HB3 -0.09 0.00 -0.12 -0.04 1.41 1.16 1prvA13 LYS 9 H -0.06 0.22 -0.10 -0.55 8.42 7.93 1prvA13 LYS 9 HA -0.05 0.09 0.37 -0.75 4.32 3.97 1prvA13 LYS 9 HB2 -0.05 0.03 0.14 -0.04 1.87 1.95 1prvA13 LYS 9 HB3 -0.04 -0.02 0.00 -0.04 1.79 1.69 1prvA13 LYS 9 HG2 -0.05 -0.03 0.03 -0.04 1.46 1.38 1prvA13 LYS 9 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.39 1prvA13 LYS 9 HD2 -0.04 0.02 0.01 -0.04 1.69 1.65 1prvA13 LYS 9 HD3 -0.04 -0.07 -0.03 -0.04 1.68 1.51 1prvA13 LYS 9 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1prvA13 LYS 9 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 1prvA13 ARG 10 H -0.05 0.65 -0.08 -0.55 8.46 8.42 1prvA13 ARG 10 HA -0.04 -0.01 0.35 -0.75 4.34 3.89 1prvA13 ARG 10 HB2 -0.05 0.01 -0.03 -0.04 1.90 1.79 1prvA13 ARG 10 HB3 -0.05 0.01 -0.10 -0.04 1.80 1.62 1prvA13 ARG 10 HG2 -0.04 -0.04 -0.08 -0.04 1.67 1.48 1prvA13 ARG 10 HG3 -0.03 0.03 -0.00 -0.04 1.67 1.62 1prvA13 ARG 10 HD2 -0.03 -0.00 -0.01 -0.04 3.22 3.14 1prvA13 ARG 10 HD3 -0.03 0.01 0.01 -0.04 3.22 3.16 1prvA13 ALA 11 H -0.06 0.60 -0.34 -0.55 8.40 8.05 1prvA13 ALA 11 HA -0.05 0.04 0.68 -0.75 4.34 4.26 1prvA13 ALA 11 HB3 -0.07 -0.03 0.05 -0.04 1.41 1.32 1prvA13 ASN 12 H -0.05 0.28 -0.62 -0.55 8.53 7.59 1prvA13 ASN 12 HA -0.05 -0.04 0.42 -0.75 4.76 4.34 1prvA13 ASN 12 HB2 -0.04 -0.02 -0.21 -0.04 2.88 2.57 1prvA13 ASN 12 HB3 -0.05 0.14 0.23 -0.04 2.79 3.07 1prvA13 ASN 12 HD21 -0.05 0.02 -0.04 -0.04 7.03 6.93 1prvA13 ASN 12 HD22 -0.04 -0.07 0.00 -0.04 7.74 7.60 1prvA13 VAL 13 H -0.05 -0.00 0.13 -0.55 8.24 7.76 1prvA13 VAL 13 HA -0.06 -0.06 0.33 -0.75 4.13 3.58 1prvA13 VAL 13 HB -0.08 -0.21 0.16 -0.04 2.12 1.95 1prvA13 VAL 13 HG13 -0.06 0.04 -0.25 -0.04 0.97 0.65 1prvA13 VAL 13 HG23 -0.10 -0.01 -0.04 -0.04 0.95 0.76 1prvA13 SER 14 H -0.08 0.02 0.12 -0.55 8.46 7.97 1prvA13 SER 14 HA -0.07 0.25 0.62 -0.75 4.49 4.54 1prvA13 SER 14 HB2 -0.05 0.10 0.06 -0.04 3.95 4.02 1prvA13 SER 14 HB3 -0.08 -0.11 0.09 -0.04 3.93 3.79 1prvA13 THR 15 H -0.07 0.18 0.16 -0.55 8.28 8.01 1prvA13 THR 15 HA -0.10 0.20 0.47 -0.75 4.39 4.21 1prvA13 THR 15 HB -0.05 0.06 0.00 -0.04 4.32 4.29 1prvA13 THR 15 HG23 -0.06 0.06 0.04 -0.04 1.22 1.21 1prvA13 THR 16 H -0.09 0.11 0.00 -0.55 8.28 7.75 1prvA13 THR 16 HA -0.09 0.12 0.38 -0.75 4.39 4.05 1prvA13 THR 16 HB -0.04 0.05 0.11 -0.04 4.32 4.39 1prvA13 THR 16 HG23 -0.11 -0.00 -0.02 -0.04 1.22 1.04 1prvA13 THR 17 H -0.23 0.03 -0.39 -0.55 8.28 7.14 1prvA13 THR 17 HA -0.87 0.07 0.40 -0.75 4.39 3.24 1prvA13 THR 17 HB -0.15 0.12 -0.00 -0.04 4.32 4.24 1prvA13 THR 17 HG23 -0.11 0.00 0.04 -0.04 1.22 1.11 1prvA13 VAL 18 H -0.18 0.26 -0.42 -0.55 8.24 7.34 1prvA13 VAL 18 HA -0.16 0.09 0.58 -0.75 4.13 3.89 1prvA13 VAL 18 HB -0.13 0.12 0.19 -0.04 2.12 2.26 1prvA13 VAL 18 HG13 -0.18 -0.02 -0.07 -0.04 0.97 0.65 1prvA13 VAL 18 HG23 -0.14 0.04 -0.04 -0.04 0.95 0.76 1prvA13 SER 19 H -0.12 0.51 -0.04 -0.55 8.46 8.26 1prvA13 SER 19 HA 0.02 0.03 0.39 -0.75 4.49 4.18 1prvA13 SER 19 HB2 0.02 0.14 0.14 -0.04 3.95 4.21 1prvA13 SER 19 HB3 0.06 -0.01 0.04 -0.04 3.93 3.99 1prvA13 HIS 20 H -0.06 0.36 -0.43 -0.55 8.41 7.72 1prvA13 HIS 20 HA 0.02 0.03 0.33 -0.75 4.63 4.26 1prvA13 HIS 20 HB2 -0.01 0.29 0.12 -0.04 3.26 3.62 1prvA13 HIS 20 HB3 0.02 -0.17 0.07 -0.04 3.20 3.08 1prvA13 HIS 20 HD2 0.01 -0.04 -0.06 -0.04 6.97 6.83 1prvA13 HIS 20 HE1 -0.01 -0.03 -0.06 -0.04 7.75 7.62 1prvA13 VAL 21 H 0.03 0.34 -0.39 -0.55 8.24 7.67 1prvA13 VAL 21 HA 0.12 -0.00 0.39 -0.75 4.13 3.88 1prvA13 VAL 21 HB -0.24 0.19 0.14 -0.04 2.12 2.17 1prvA13 VAL 21 HG13 -0.18 -0.01 -0.08 -0.04 0.97 0.66 1prvA13 VAL 21 HG23 -0.08 0.02 0.02 -0.04 0.95 0.87 1prvA13 ILE 22 H 0.01 0.35 -0.09 -0.55 8.25 7.98 1prvA13 ILE 22 HA 0.45 0.04 0.38 -0.75 4.18 4.29 1prvA13 ILE 22 HB 0.11 0.08 0.14 -0.04 1.89 2.18 1prvA13 ILE 22 HG12 0.14 -0.01 -0.00 -0.04 1.49 1.58 1prvA13 ILE 22 HG13 -0.07 0.13 0.03 -0.04 1.21 1.25 1prvA13 ILE 22 HG23 0.22 -0.00 -0.06 -0.04 0.93 1.05 1prvA13 ILE 22 HD13 0.13 -0.02 -0.06 -0.04 0.88 0.89 1prvA13 ASN 23 H 0.12 0.53 -0.31 -0.55 8.53 8.33 1prvA13 ASN 23 HA 0.10 0.12 0.60 -0.75 4.76 4.82 1prvA13 ASN 23 HB2 0.09 0.01 0.01 -0.04 2.88 2.95 1prvA13 ASN 23 HB3 0.06 -0.03 0.09 -0.04 2.79 2.87 1prvA13 ASN 23 HD21 0.10 0.47 0.04 -0.04 7.03 7.60 1prvA13 ASN 23 HD22 0.08 -0.07 -0.05 -0.04 7.74 7.66 1prvA13 LYS 24 H 0.16 0.35 -0.83 -0.55 8.42 7.55 1prvA13 LYS 24 HA 0.14 -0.05 0.27 -0.75 4.32 3.93 1prvA13 LYS 24 HB2 0.07 -0.07 0.11 -0.04 1.87 1.94 1prvA13 LYS 24 HB3 0.13 0.03 0.05 -0.04 1.79 1.96 1prvA13 LYS 24 HG2 0.06 0.22 -0.46 -0.04 1.46 1.24 1prvA13 LYS 24 HG3 0.05 -0.08 -0.04 -0.04 1.46 1.35 1prvA13 LYS 24 HD2 0.08 -0.07 -0.05 -0.04 1.69 1.61 1prvA13 LYS 24 HD3 0.15 0.18 -0.25 -0.04 1.68 1.71 1prvA13 LYS 24 HE2 0.07 -0.01 -0.17 -0.04 2.99 2.84 1prvA13 LYS 24 HE3 0.05 -0.08 -0.06 -0.04 2.99 2.86 1prvA13 THR 25 H 0.09 0.49 -0.17 -0.55 8.28 8.15 1prvA13 THR 25 HA 0.02 0.20 0.83 -0.75 4.39 4.69 1prvA13 THR 25 HB -0.08 -0.05 0.04 -0.04 4.32 4.20 1prvA13 THR 25 HG23 0.00 0.04 -0.09 -0.04 1.22 1.13 1prvA13 ARG 26 H -0.01 0.11 0.04 -0.55 8.46 8.05 1prvA13 ARG 26 HA 0.05 0.14 0.67 -0.75 4.34 4.45 1prvA13 ARG 26 HB2 -0.06 0.02 0.04 -0.04 1.90 1.86 1prvA13 ARG 26 HB3 0.04 -0.03 0.15 -0.04 1.80 1.91 1prvA13 ARG 26 HG2 0.03 -0.02 -0.05 -0.04 1.67 1.59 1prvA13 ARG 26 HG3 0.04 -0.02 -0.35 -0.04 1.67 1.29 1prvA13 ARG 26 HD2 0.04 0.03 -0.02 -0.04 3.22 3.23 1prvA13 ARG 26 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 1prvA13 PHE 27 H 0.20 0.27 0.06 -0.55 8.34 8.33 1prvA13 PHE 27 HA 0.03 0.09 0.44 -0.75 4.62 4.43 1prvA13 PHE 27 HB2 0.04 0.11 0.00 -0.04 3.15 3.26 1prvA13 PHE 27 HB3 0.02 0.00 0.19 -0.04 3.06 3.23 1prvA13 PHE 27 HD2 0.04 0.04 -0.02 -0.04 7.28 7.29 1prvA13 PHE 27 HE2 0.04 0.01 -0.11 -0.04 7.38 7.28 1prvA13 PHE 27 HZ 0.04 -0.04 -0.23 -0.04 7.32 7.05 1prvA13 VAL 28 H -0.11 0.28 0.14 -0.55 8.24 8.00 1prvA13 VAL 28 HA -0.19 0.13 0.58 -0.75 4.13 3.89 1prvA13 VAL 28 HB -0.13 -0.03 0.22 -0.04 2.12 2.14 1prvA13 VAL 28 HG13 -0.09 -0.01 0.06 -0.04 0.97 0.89 1prvA13 VAL 28 HG23 -0.01 0.05 -0.01 -0.04 0.95 0.93 1prvA13 ALA 29 H -0.99 0.43 -0.45 -0.55 8.40 6.85 1prvA13 ALA 29 HA -0.73 0.09 0.29 -0.75 4.34 3.24 1prvA13 ALA 29 HB3 -0.19 0.03 0.06 -0.04 1.41 1.27 1prvA13 GLU 30 H -0.06 0.19 0.15 -0.55 8.60 8.34 1prvA13 GLU 30 HA 0.23 0.10 0.42 -0.75 4.29 4.29 1prvA13 GLU 30 HB2 0.06 0.01 0.10 -0.04 2.09 2.23 1prvA13 GLU 30 HB3 0.11 0.04 0.05 -0.04 1.99 2.15 1prvA13 GLU 30 HG2 0.15 0.07 0.04 -0.04 2.34 2.55 1prvA13 GLU 30 HG3 0.33 0.03 0.02 -0.04 2.34 2.69 1prvA13 GLU 31 H -0.08 0.06 -0.18 -0.55 8.60 7.87 1prvA13 GLU 31 HA -0.02 0.06 0.34 -0.75 4.29 3.92 1prvA13 GLU 31 HB2 -0.05 -0.02 0.11 -0.04 2.09 2.09 1prvA13 GLU 31 HB3 -0.08 0.05 0.13 -0.04 1.99 2.05 1prvA13 GLU 31 HG2 -0.05 0.03 -0.01 -0.04 2.34 2.28 1prvA13 GLU 31 HG3 -0.05 0.08 -0.20 -0.04 2.34 2.12 1prvA13 THR 32 H -0.12 0.31 -0.09 -0.55 8.28 7.83 1prvA13 THR 32 HA -0.10 0.13 0.40 -0.75 4.39 4.06 1prvA13 THR 32 HB -0.12 0.01 0.03 -0.04 4.32 4.19 1prvA13 THR 32 HG23 -0.10 0.04 0.08 -0.04 1.22 1.19 1prvA13 ARG 33 H -0.04 0.24 -0.31 -0.55 8.46 7.79 1prvA13 ARG 33 HA -0.17 0.03 0.34 -0.75 4.34 3.79 1prvA13 ARG 33 HB2 0.32 0.02 0.06 -0.04 1.90 2.26 1prvA13 ARG 33 HB3 0.23 0.01 0.16 -0.04 1.80 2.16 1prvA13 ARG 33 HG2 0.47 0.01 -0.26 -0.04 1.67 1.84 1prvA13 ARG 33 HG3 0.51 0.02 -0.01 -0.04 1.67 2.15 1prvA13 ARG 33 HD2 0.29 0.02 -0.04 -0.04 3.22 3.45 1prvA13 ARG 33 HD3 0.37 -0.00 -0.04 -0.04 3.22 3.50 1prvA13 ASN 34 H 0.08 0.74 0.03 -0.55 8.53 8.84 1prvA13 ASN 34 HA 0.23 0.02 0.39 -0.75 4.76 4.64 1prvA13 ASN 34 HB2 0.11 -0.03 0.07 -0.04 2.88 2.99 1prvA13 ASN 34 HB3 0.11 0.03 0.14 -0.04 2.79 3.04 1prvA13 ASN 34 HD21 0.06 -0.03 -0.07 -0.04 7.03 6.95 1prvA13 ASN 34 HD22 0.03 -0.01 -0.08 -0.04 7.74 7.65 1prvA13 ALA 35 H -0.02 0.58 -0.12 -0.55 8.40 8.30 1prvA13 ALA 35 HA 0.00 -0.01 0.43 -0.75 4.34 4.00 1prvA13 ALA 35 HB3 -0.05 0.01 0.13 -0.04 1.41 1.46 1prvA13 VAL 36 H -0.17 0.63 -0.13 -0.55 8.24 8.02 1prvA13 VAL 36 HA -0.17 -0.02 0.39 -0.75 4.13 3.58 1prvA13 VAL 36 HB -0.62 0.18 0.23 -0.04 2.12 1.88 1prvA13 VAL 36 HG13 -0.70 -0.03 -0.12 -0.04 0.97 0.08 1prvA13 VAL 36 HG23 -0.25 -0.03 0.05 -0.04 0.95 0.69 1prvA13 TRP 37 H -0.28 0.57 -0.01 -0.55 7.97 7.71 1prvA13 TRP 37 HA 0.05 0.00 0.37 -0.75 4.62 4.29 1prvA13 TRP 37 HB2 0.04 0.07 0.11 -0.04 3.23 3.41 1prvA13 TRP 37 HB3 0.04 -0.03 0.04 -0.04 3.23 3.24 1prvA13 TRP 37 HD1 0.05 -0.06 -0.11 -0.04 7.22 7.06 1prvA13 TRP 37 HE1 0.06 -0.04 -0.03 -0.04 10.20 10.15 1prvA13 TRP 37 HE3 0.07 -0.03 -0.02 -0.04 7.59 7.56 1prvA13 TRP 37 HZ2 0.05 0.10 -0.10 -0.04 7.44 7.46 1prvA13 TRP 37 HZ3 0.08 -0.00 -0.03 -0.04 7.13 7.13 1prvA13 TRP 37 HH2 0.06 0.02 -0.01 -0.04 7.19 7.22 1prvA13 ALA 38 H 0.16 0.52 -0.30 -0.55 8.40 8.23 1prvA13 ALA 38 HA 0.13 0.02 0.43 -0.75 4.34 4.16 1prvA13 ALA 38 HB3 0.07 0.02 0.12 -0.04 1.41 1.58 1prvA13 ALA 39 H 0.03 0.72 -0.00 -0.55 8.40 8.60 1prvA13 ALA 39 HA 0.00 0.01 0.40 -0.75 4.34 4.00 1prvA13 ALA 39 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 1prvA13 ILE 40 H 0.08 0.68 -0.19 -0.55 8.25 8.27 1prvA13 ILE 40 HA 0.08 -0.08 0.34 -0.75 4.18 3.76 1prvA13 ILE 40 HB 0.29 0.14 0.16 -0.04 1.89 2.44 1prvA13 ILE 40 HG12 0.16 -0.07 -0.01 -0.04 1.49 1.53 1prvA13 ILE 40 HG13 0.01 -0.02 0.02 -0.04 1.21 1.19 1prvA13 ILE 40 HG23 0.34 -0.01 -0.12 -0.04 0.93 1.09 1prvA13 ILE 40 HD13 0.18 -0.01 -0.15 -0.04 0.88 0.86 1prvA13 LYS 41 H 0.16 0.53 -0.19 -0.55 8.42 8.36 1prvA13 LYS 41 HA 0.18 0.01 0.46 -0.75 4.32 4.22 1prvA13 LYS 41 HB2 0.13 -0.01 0.13 -0.04 1.87 2.08 1prvA13 LYS 41 HB3 0.12 0.13 0.18 -0.04 1.79 2.18 1prvA13 LYS 41 HG2 0.08 -0.05 -0.00 -0.04 1.46 1.45 1prvA13 LYS 41 HG3 0.12 0.02 -0.18 -0.04 1.46 1.39 1prvA13 LYS 41 HD2 0.14 0.01 0.13 -0.04 1.69 1.93 1prvA13 LYS 41 HD3 0.08 -0.02 0.05 -0.04 1.68 1.74 1prvA13 LYS 41 HE2 0.04 -0.03 0.01 -0.04 2.99 2.97 1prvA13 LYS 41 HE3 0.06 0.01 0.01 -0.04 2.99 3.02 1prvA13 GLU 42 H 0.07 0.42 -0.21 -0.55 8.60 8.33 1prvA13 GLU 42 HA 0.04 0.03 0.40 -0.75 4.29 4.01 1prvA13 GLU 42 HB2 0.02 0.07 0.10 -0.04 2.09 2.24 1prvA13 GLU 42 HB3 -0.02 0.01 0.17 -0.04 1.99 2.11 1prvA13 GLU 42 HG2 -0.02 -0.06 -0.03 -0.04 2.34 2.19 1prvA13 GLU 42 HG3 -0.06 0.01 -0.14 -0.04 2.34 2.12 1prvA13 LEU 43 H -0.06 0.61 -0.01 -0.55 8.37 8.36 1prvA13 LEU 43 HA -0.30 0.05 0.50 -0.75 4.35 3.84 1prvA13 LEU 43 HB2 -0.06 0.07 0.04 -0.04 1.64 1.65 1prvA13 LEU 43 HB3 -0.08 -0.02 -0.07 -0.04 1.64 1.43 1prvA13 LEU 43 HG -0.10 0.03 0.02 -0.04 1.64 1.56 1prvA13 LEU 43 HD13 -0.07 0.02 -0.07 -0.04 0.93 0.77 1prvA13 LEU 43 HD23 -0.06 -0.06 -0.03 -0.04 0.89 0.70 1prvA13 HIS 44 H 0.03 0.23 -0.46 -0.55 8.41 7.67 1prvA13 HIS 44 HA 0.09 -0.00 0.36 -0.75 4.63 4.33 1prvA13 HIS 44 HB2 0.06 0.05 0.30 -0.04 3.26 3.63 1prvA13 HIS 44 HB3 0.05 -0.07 0.01 -0.04 3.20 3.15 1prvA13 HIS 44 HD2 0.03 -0.09 -0.04 -0.04 6.97 6.83 1prvA13 HIS 44 HE1 0.03 -0.06 0.05 -0.04 7.75 7.72 1prvA13 TYR 45 H 0.27 0.15 0.06 -0.55 8.29 8.21 1prvA13 TYR 45 HA 0.06 0.33 0.64 -0.75 4.56 4.83 1prvA13 TYR 45 HB2 0.07 -0.12 -0.03 -0.04 3.06 2.94 1prvA13 TYR 45 HB3 0.10 -0.03 0.13 -0.04 2.98 3.13 1prvA13 TYR 45 HD2 0.07 0.14 -0.04 -0.04 7.15 7.28 1prvA13 TYR 45 HE2 0.04 -0.02 -0.06 -0.04 6.85 6.77 1prvA13 SER 46 H 0.26 0.77 0.21 -0.55 8.46 9.16 1prvA13 SER 46 HA -0.00 0.15 0.69 -0.75 4.49 4.57 1prvA13 SER 46 HB2 0.04 0.10 -0.10 -0.04 3.95 3.94 1prvA13 SER 46 HB3 0.07 0.01 0.01 -0.04 3.93 3.98 1prvA13 PRO 47 HA -0.26 0.06 0.37 -0.51 4.44 4.11 1prvA13 PRO 47 HB2 -0.10 0.01 0.15 -0.04 2.28 2.30 1prvA13 PRO 47 HB3 -0.26 0.01 0.07 -0.04 2.02 1.80 1prvA13 PRO 47 HG2 -0.08 0.01 0.09 -0.04 2.03 2.01 1prvA13 PRO 47 HG3 -0.16 0.04 0.08 -0.04 2.03 1.95 1prvA13 PRO 47 HD2 -0.07 0.10 0.16 -0.04 3.68 3.83 1prvA13 PRO 47 HD3 -0.17 0.39 0.30 -0.04 3.65 4.13 1prvA13 SER 48 H 0.05 0.51 0.30 -0.55 8.46 8.77 1prvA13 SER 48 HA 0.04 -0.01 0.29 -0.75 4.49 4.06 1prvA13 SER 48 HB2 0.04 -0.04 -0.01 -0.04 3.95 3.90 1prvA13 SER 48 HB3 0.01 0.14 -0.06 -0.04 3.93 3.98 1prvA13 ALA 49 H 0.02 0.13 -0.59 -0.55 8.40 7.41 1prvA13 ALA 49 HA 0.01 0.05 0.60 -0.75 4.34 4.25 1prvA13 ALA 49 HB3 -0.01 0.04 -0.10 -0.04 1.41 1.30 1prvA13 VAL 50 H 0.02 0.10 0.02 -0.55 8.24 7.83 1prvA13 VAL 50 HA 0.03 0.12 0.44 -0.75 4.13 3.96 1prvA13 VAL 50 HB 0.02 -0.09 0.06 -0.04 2.12 2.07 1prvA13 VAL 50 HG13 0.03 0.02 0.00 -0.04 0.97 0.98 1prvA13 VAL 50 HG23 0.01 0.00 -0.02 -0.04 0.95 0.91 1prvA13 ALA 51 H 0.02 0.14 -0.00 -0.55 8.40 8.01 1prvA13 ALA 51 HA 0.01 0.09 0.60 -0.75 4.34 4.29 1prvA13 ALA 51 HB3 0.00 0.06 -0.02 -0.04 1.41 1.41 1prvA13 ARG 52 H 0.01 0.15 0.02 -0.55 8.46 8.09 1prvA13 ARG 52 HA 0.01 0.02 0.28 -0.75 4.34 3.90 1prvA13 ARG 52 HB2 0.00 -0.02 -0.14 -0.04 1.90 1.70 1prvA13 ARG 52 HB3 0.01 0.19 0.17 -0.04 1.80 2.13 1prvA13 ARG 52 HG2 0.01 -0.04 0.15 -0.04 1.67 1.75 1prvA13 ARG 52 HG3 0.01 -0.02 0.06 -0.04 1.67 1.68 1prvA13 ARG 52 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 1prvA13 ARG 52 HD3 0.00 0.04 0.05 -0.04 3.22 3.27 1prvA13 SER 53 H 0.02 -0.01 -0.21 -0.55 8.46 7.71 1prvA13 SER 53 HA 0.03 0.23 0.47 -0.75 4.49 4.47 1prvA13 SER 53 HB2 0.03 0.23 0.15 -0.04 3.95 4.32 1prvA13 SER 53 HB3 0.03 -0.00 0.05 -0.04 3.93 3.97 1prvA13 LEU 54 H 0.02 0.61 -0.03 -0.55 8.37 8.42 1prvA13 LEU 54 HA 0.01 0.03 0.44 -0.75 4.35 4.08 1prvA13 LEU 54 HB2 0.01 0.06 0.17 -0.04 1.64 1.85 1prvA13 LEU 54 HB3 0.01 0.00 0.09 -0.04 1.64 1.70 1prvA13 LEU 54 HG 0.01 -0.02 -0.15 -0.04 1.64 1.44 1prvA13 LEU 54 HD13 0.01 0.01 0.03 -0.04 0.93 0.93 1prvA13 LEU 54 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1prvA13 LYS 55 H 0.02 0.44 0.21 -0.55 8.42 8.53 1prvA13 LYS 55 HA 0.02 -0.00 0.30 -0.75 4.32 3.88 1prvA13 LYS 55 HB2 0.01 0.21 0.16 -0.04 1.87 2.21 1prvA13 LYS 55 HB3 0.01 -0.03 0.18 -0.04 1.79 1.90 1prvA13 LYS 55 HG2 0.01 -0.00 0.02 -0.04 1.46 1.45 1prvA13 LYS 55 HG3 0.01 -0.08 -0.33 -0.04 1.46 1.02 1prvA13 LYS 55 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1prvA13 LYS 55 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 1prvA13 LYS 55 HE2 0.01 0.00 -0.08 -0.04 2.99 2.88 1prvA13 LYS 55 HE3 0.01 0.05 -0.00 -0.04 2.99 3.00 1prvA13 VAL 56 H 0.03 0.19 -0.36 -0.55 8.24 7.56 1prvA13 VAL 56 HA 0.04 0.21 0.51 -0.75 4.13 4.14 1prvA13 VAL 56 HB 0.05 -0.11 -0.13 -0.04 2.12 1.89 1prvA13 VAL 56 HG13 0.11 0.02 0.03 -0.04 0.97 1.09 1prvA13 VAL 56 HG23 0.04 0.06 -0.29 -0.04 0.95 0.72