============================================================================= 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 19.216 28.256 -7.887 -99.200 -91.000 PHE 27 1.000 20.416 40.153 -8.052 -99.200 -91.000 TRP 37 1.040 11.817 36.252 -0.938 -99.200 -91.000 TRP6 37 1.020 12.386 34.475 0.568 -99.200 -91.000 HIS 44 0.900 -2.649 30.961 1.283 -99.200 -91.000 TYR 45 0.840 5.106 26.025 1.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prvA6 MET 1 HA 0.02 -0.02 0.21 -0.75 4.52 3.97 1prvA6 MET 1 HB2 0.01 -0.11 0.02 -0.04 2.15 2.03 1prvA6 MET 1 HB3 0.02 -0.02 -0.06 -0.04 2.03 1.94 1prvA6 MET 1 HG2 0.01 0.00 0.01 -0.04 2.63 2.61 1prvA6 MET 1 HG3 0.01 0.04 0.04 -0.04 2.56 2.62 1prvA6 MET 1 HE3 0.00 0.01 0.01 -0.04 2.10 2.09 1prvA6 ALA 2 H 0.03 0.13 0.05 -0.55 8.40 8.07 1prvA6 ALA 2 HA 0.06 0.23 0.64 -0.75 4.34 4.52 1prvA6 ALA 2 HB3 0.06 0.03 0.18 -0.04 1.41 1.64 1prvA6 THR 3 H 0.05 0.56 -0.02 -0.55 8.28 8.32 1prvA6 THR 3 HA 0.25 0.19 0.79 -0.75 4.39 4.86 1prvA6 THR 3 HB 0.07 -0.13 0.10 -0.04 4.32 4.32 1prvA6 THR 3 HG23 0.07 0.03 -0.18 -0.04 1.22 1.09 1prvA6 ILE 4 H 0.09 0.24 0.12 -0.55 8.25 8.16 1prvA6 ILE 4 HA -0.29 0.16 0.36 -0.75 4.18 3.66 1prvA6 ILE 4 HB -0.14 -0.03 -0.04 -0.04 1.89 1.64 1prvA6 ILE 4 HG12 0.16 0.11 0.12 -0.04 1.49 1.84 1prvA6 ILE 4 HG13 0.02 -0.16 0.12 -0.04 1.21 1.15 1prvA6 ILE 4 HG23 -0.62 0.04 0.01 -0.04 0.93 0.33 1prvA6 ILE 4 HD13 0.03 0.02 0.02 -0.04 0.88 0.91 1prvA6 LYS 5 H -0.02 0.05 -0.32 -0.55 8.42 7.58 1prvA6 LYS 5 HA -0.05 -0.01 0.37 -0.75 4.32 3.87 1prvA6 LYS 5 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.88 1prvA6 LYS 5 HB3 -0.02 0.08 0.00 -0.04 1.79 1.82 1prvA6 LYS 5 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.40 1prvA6 LYS 5 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.42 1prvA6 LYS 5 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1prvA6 LYS 5 HD3 0.00 0.04 0.01 -0.04 1.68 1.69 1prvA6 LYS 5 HE2 -0.00 0.06 0.00 -0.04 2.99 3.00 1prvA6 LYS 5 HE3 -0.01 0.00 0.01 -0.04 2.99 2.94 1prvA6 ASP 6 H -0.02 0.11 -0.08 -0.55 8.40 7.87 1prvA6 ASP 6 HA -0.03 0.04 0.39 -0.75 4.63 4.28 1prvA6 ASP 6 HB2 -0.00 0.11 0.22 -0.04 2.71 3.00 1prvA6 ASP 6 HB3 -0.01 0.06 0.03 -0.04 2.70 2.74 1prvA6 VAL 7 H -0.05 0.42 -0.20 -0.55 8.24 7.86 1prvA6 VAL 7 HA -0.05 0.07 0.33 -0.75 4.13 3.72 1prvA6 VAL 7 HB -0.14 -0.04 0.04 -0.04 2.12 1.94 1prvA6 VAL 7 HG13 -0.12 0.00 -0.20 -0.04 0.97 0.62 1prvA6 VAL 7 HG23 -0.05 0.03 -0.07 -0.04 0.95 0.82 1prvA6 ALA 8 H -0.10 0.54 -0.31 -0.55 8.40 7.98 1prvA6 ALA 8 HA -0.11 0.04 0.29 -0.75 4.34 3.80 1prvA6 ALA 8 HB3 -0.11 0.02 -0.14 -0.04 1.41 1.13 1prvA6 LYS 9 H -0.06 0.52 -0.15 -0.55 8.42 8.18 1prvA6 LYS 9 HA -0.05 0.14 0.07 -0.75 4.32 3.73 1prvA6 LYS 9 HB2 -0.03 0.10 0.15 -0.04 1.87 2.05 1prvA6 LYS 9 HB3 -0.03 -0.05 -0.00 -0.04 1.79 1.67 1prvA6 LYS 9 HG2 -0.04 0.19 0.12 -0.04 1.46 1.69 1prvA6 LYS 9 HG3 -0.04 0.07 0.03 -0.04 1.46 1.48 1prvA6 LYS 9 HD2 -0.02 0.01 0.02 -0.04 1.69 1.65 1prvA6 LYS 9 HD3 -0.02 -0.08 0.00 -0.04 1.68 1.54 1prvA6 LYS 9 HE2 -0.02 0.07 0.00 -0.04 2.99 3.00 1prvA6 LYS 9 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1prvA6 ARG 10 H -0.04 0.60 -0.26 -0.55 8.46 8.20 1prvA6 ARG 10 HA -0.03 -0.02 0.42 -0.75 4.34 3.96 1prvA6 ARG 10 HB2 -0.03 0.11 0.12 -0.04 1.90 2.05 1prvA6 ARG 10 HB3 -0.04 0.09 0.03 -0.04 1.80 1.83 1prvA6 ARG 10 HG2 -0.02 -0.04 0.08 -0.04 1.67 1.65 1prvA6 ARG 10 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.59 1prvA6 ARG 10 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1prvA6 ARG 10 HD3 -0.03 0.01 -0.04 -0.04 3.22 3.12 1prvA6 ALA 11 H -0.06 0.36 -0.44 -0.55 8.40 7.71 1prvA6 ALA 11 HA -0.05 0.02 0.58 -0.75 4.34 4.13 1prvA6 ALA 11 HB3 -0.08 -0.03 0.09 -0.04 1.41 1.35 1prvA6 ASN 12 H -0.04 0.35 -0.86 -0.55 8.53 7.42 1prvA6 ASN 12 HA -0.03 -0.00 0.35 -0.75 4.76 4.32 1prvA6 ASN 12 HB2 -0.03 -0.02 -0.26 -0.04 2.88 2.53 1prvA6 ASN 12 HB3 -0.04 0.11 0.31 -0.04 2.79 3.13 1prvA6 ASN 12 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.97 1prvA6 ASN 12 HD22 -0.02 -0.05 -0.00 -0.04 7.74 7.63 1prvA6 VAL 13 H -0.03 0.10 0.13 -0.55 8.24 7.88 1prvA6 VAL 13 HA -0.03 -0.00 0.35 -0.75 4.13 3.68 1prvA6 VAL 13 HB -0.07 0.14 0.21 -0.04 2.12 2.37 1prvA6 VAL 13 HG13 -0.04 -0.02 0.02 -0.04 0.97 0.89 1prvA6 VAL 13 HG23 -0.03 0.02 -0.16 -0.04 0.95 0.74 1prvA6 SER 14 H -0.09 0.15 0.22 -0.55 8.46 8.19 1prvA6 SER 14 HA -0.07 0.21 0.28 -0.75 4.49 4.15 1prvA6 SER 14 HB2 -0.05 0.22 -0.29 -0.04 3.95 3.80 1prvA6 SER 14 HB3 -0.06 -0.13 -0.00 -0.04 3.93 3.70 1prvA6 THR 15 H -0.08 0.22 0.14 -0.55 8.28 8.02 1prvA6 THR 15 HA -0.13 0.12 0.34 -0.75 4.39 3.98 1prvA6 THR 15 HB -0.08 0.03 0.05 -0.04 4.32 4.28 1prvA6 THR 15 HG23 -0.06 0.03 -0.03 -0.04 1.22 1.12 1prvA6 THR 16 H -0.13 0.07 -0.48 -0.55 8.28 7.19 1prvA6 THR 16 HA -0.23 0.06 0.37 -0.75 4.39 3.84 1prvA6 THR 16 HB -0.10 0.01 0.04 -0.04 4.32 4.23 1prvA6 THR 16 HG23 -0.15 0.00 -0.08 -0.04 1.22 0.95 1prvA6 THR 17 H -0.25 0.42 -0.16 -0.55 8.28 7.75 1prvA6 THR 17 HA -0.36 0.04 0.41 -0.75 4.39 3.72 1prvA6 THR 17 HB -0.16 0.15 0.10 -0.04 4.32 4.36 1prvA6 THR 17 HG23 -0.11 0.02 -0.02 -0.04 1.22 1.07 1prvA6 VAL 18 H -0.22 0.16 -0.27 -0.55 8.24 7.36 1prvA6 VAL 18 HA -0.27 0.10 0.46 -0.75 4.13 3.67 1prvA6 VAL 18 HB -0.17 0.07 0.20 -0.04 2.12 2.17 1prvA6 VAL 18 HG13 -0.23 -0.01 -0.08 -0.04 0.97 0.61 1prvA6 VAL 18 HG23 -0.20 0.02 -0.00 -0.04 0.95 0.73 1prvA6 SER 19 H -0.18 0.65 0.06 -0.55 8.46 8.45 1prvA6 SER 19 HA -0.06 0.02 0.38 -0.75 4.49 4.07 1prvA6 SER 19 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 1prvA6 SER 19 HB3 -0.06 0.00 0.10 -0.04 3.93 3.93 1prvA6 HIS 20 H -0.16 0.49 -0.34 -0.55 8.41 7.85 1prvA6 HIS 20 HA -0.03 -0.09 0.37 -0.75 4.63 4.13 1prvA6 HIS 20 HB2 -0.09 0.24 0.10 -0.04 3.26 3.48 1prvA6 HIS 20 HB3 -0.05 0.01 0.07 -0.04 3.20 3.19 1prvA6 HIS 20 HD2 -0.03 -0.13 -0.04 -0.04 6.97 6.73 1prvA6 HIS 20 HE1 -0.02 -0.04 -0.11 -0.04 7.75 7.54 1prvA6 VAL 21 H -0.11 0.42 -0.37 -0.55 8.24 7.62 1prvA6 VAL 21 HA -0.08 0.03 0.56 -0.75 4.13 3.89 1prvA6 VAL 21 HB -0.50 0.17 0.20 -0.04 2.12 1.95 1prvA6 VAL 21 HG13 -0.98 -0.01 -0.01 -0.04 0.97 -0.07 1prvA6 VAL 21 HG23 -0.26 0.02 -0.00 -0.04 0.95 0.67 1prvA6 ILE 22 H -0.12 0.35 -0.04 -0.55 8.25 7.89 1prvA6 ILE 22 HA 0.24 0.06 0.46 -0.75 4.18 4.19 1prvA6 ILE 22 HB 0.02 0.01 0.17 -0.04 1.89 2.06 1prvA6 ILE 22 HG12 -0.15 0.17 -0.09 -0.04 1.49 1.38 1prvA6 ILE 22 HG13 -0.02 -0.06 -0.04 -0.04 1.21 1.05 1prvA6 ILE 22 HG23 0.15 -0.01 -0.05 -0.04 0.93 0.97 1prvA6 ILE 22 HD13 -0.21 -0.01 -0.07 -0.04 0.88 0.55 1prvA6 ASN 23 H 0.05 0.59 0.03 -0.55 8.53 8.66 1prvA6 ASN 23 HA 0.08 0.13 0.54 -0.75 4.76 4.76 1prvA6 ASN 23 HB2 0.05 -0.00 0.07 -0.04 2.88 2.95 1prvA6 ASN 23 HB3 0.05 -0.03 0.04 -0.04 2.79 2.82 1prvA6 ASN 23 HD21 0.05 -0.02 -0.05 -0.04 7.03 6.98 1prvA6 ASN 23 HD22 0.10 -0.08 -0.18 -0.04 7.74 7.55 1prvA6 LYS 24 H 0.08 0.15 -0.60 -0.55 8.42 7.49 1prvA6 LYS 24 HA 0.07 0.09 0.29 -0.75 4.32 4.01 1prvA6 LYS 24 HB2 0.09 0.14 -0.09 -0.04 1.87 1.97 1prvA6 LYS 24 HB3 0.11 -0.10 0.12 -0.04 1.79 1.88 1prvA6 LYS 24 HG2 0.15 -0.11 -0.02 -0.04 1.46 1.44 1prvA6 LYS 24 HG3 0.17 0.26 -0.07 -0.04 1.46 1.78 1prvA6 LYS 24 HD2 0.13 0.00 -0.46 -0.04 1.69 1.31 1prvA6 LYS 24 HD3 0.11 -0.09 -0.11 -0.04 1.68 1.54 1prvA6 LYS 24 HE2 0.36 0.22 0.07 -0.04 2.99 3.60 1prvA6 LYS 24 HE3 0.16 -0.05 0.03 -0.04 2.99 3.09 1prvA6 THR 25 H 0.04 0.11 -0.22 -0.55 8.28 7.67 1prvA6 THR 25 HA 0.02 0.16 0.52 -0.75 4.39 4.34 1prvA6 THR 25 HB 0.02 0.02 -0.04 -0.04 4.32 4.28 1prvA6 THR 25 HG23 -0.07 -0.03 -0.07 -0.04 1.22 1.00 1prvA6 ARG 26 H -0.03 0.19 -0.07 -0.55 8.46 8.01 1prvA6 ARG 26 HA -0.01 0.16 0.82 -0.75 4.34 4.55 1prvA6 ARG 26 HB2 -0.39 -0.06 0.05 -0.04 1.90 1.46 1prvA6 ARG 26 HB3 -0.13 0.03 -0.11 -0.04 1.80 1.55 1prvA6 ARG 26 HG2 -0.13 0.04 -0.03 -0.04 1.67 1.51 1prvA6 ARG 26 HG3 -0.20 0.04 -0.42 -0.04 1.67 1.05 1prvA6 ARG 26 HD2 -0.28 0.01 -0.07 -0.04 3.22 2.84 1prvA6 ARG 26 HD3 -1.10 -0.04 -0.08 -0.04 3.22 1.95 1prvA6 PHE 27 H 0.17 0.20 0.02 -0.55 8.34 8.17 1prvA6 PHE 27 HA 0.01 0.08 0.46 -0.75 4.62 4.42 1prvA6 PHE 27 HB2 0.00 0.10 0.08 -0.04 3.15 3.29 1prvA6 PHE 27 HB3 -0.00 0.00 0.19 -0.04 3.06 3.21 1prvA6 PHE 27 HD2 0.01 0.05 -0.05 -0.04 7.28 7.26 1prvA6 PHE 27 HE2 0.02 0.01 -0.01 -0.04 7.38 7.36 1prvA6 PHE 27 HZ 0.02 0.00 -0.03 -0.04 7.32 7.27 1prvA6 VAL 28 H -0.28 0.26 0.17 -0.55 8.24 7.85 1prvA6 VAL 28 HA -0.03 0.18 0.75 -0.75 4.13 4.28 1prvA6 VAL 28 HB -0.07 -0.07 0.21 -0.04 2.12 2.14 1prvA6 VAL 28 HG13 0.02 0.04 -0.14 -0.04 0.97 0.85 1prvA6 VAL 28 HG23 -0.13 0.07 0.02 -0.04 0.95 0.86 1prvA6 ALA 29 H -0.58 0.13 -0.40 -0.55 8.40 7.00 1prvA6 ALA 29 HA -0.18 0.09 0.30 -0.75 4.34 3.80 1prvA6 ALA 29 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1prvA6 GLU 30 H -0.03 0.17 0.18 -0.55 8.60 8.38 1prvA6 GLU 30 HA -0.07 0.14 0.54 -0.75 4.29 4.15 1prvA6 GLU 30 HB2 0.02 -0.00 0.13 -0.04 2.09 2.20 1prvA6 GLU 30 HB3 0.01 0.05 0.05 -0.04 1.99 2.07 1prvA6 GLU 30 HG2 0.05 -0.06 0.01 -0.04 2.34 2.31 1prvA6 GLU 30 HG3 0.06 0.06 0.03 -0.04 2.34 2.44 1prvA6 GLU 31 H -0.04 0.04 -0.04 -0.55 8.60 8.01 1prvA6 GLU 31 HA -0.02 0.09 0.39 -0.75 4.29 4.00 1prvA6 GLU 31 HB2 -0.01 -0.00 0.13 -0.04 2.09 2.16 1prvA6 GLU 31 HB3 -0.03 -0.01 0.16 -0.04 1.99 2.07 1prvA6 GLU 31 HG2 -0.03 0.06 -0.19 -0.04 2.34 2.13 1prvA6 GLU 31 HG3 -0.02 0.00 0.02 -0.04 2.34 2.31 1prvA6 THR 32 H -0.08 0.27 -0.01 -0.55 8.28 7.92 1prvA6 THR 32 HA -0.09 0.08 0.39 -0.75 4.39 4.02 1prvA6 THR 32 HB -0.12 0.05 0.09 -0.04 4.32 4.30 1prvA6 THR 32 HG23 -0.11 0.01 0.02 -0.04 1.22 1.10 1prvA6 ARG 33 H -0.13 0.29 -0.35 -0.55 8.46 7.71 1prvA6 ARG 33 HA -0.25 0.03 0.36 -0.75 4.34 3.73 1prvA6 ARG 33 HB2 -0.15 0.12 0.11 -0.04 1.90 1.93 1prvA6 ARG 33 HB3 -0.03 -0.04 0.16 -0.04 1.80 1.85 1prvA6 ARG 33 HG2 0.34 -0.00 -0.16 -0.04 1.67 1.81 1prvA6 ARG 33 HG3 0.17 0.02 0.05 -0.04 1.67 1.86 1prvA6 ARG 33 HD2 0.04 -0.05 -0.03 -0.04 3.22 3.14 1prvA6 ARG 33 HD3 0.20 0.02 -0.02 -0.04 3.22 3.38 1prvA6 ASN 34 H 0.00 0.65 -0.10 -0.55 8.53 8.53 1prvA6 ASN 34 HA 0.18 0.00 0.41 -0.75 4.76 4.59 1prvA6 ASN 34 HB2 0.05 -0.02 0.15 -0.04 2.88 3.02 1prvA6 ASN 34 HB3 0.02 0.09 0.18 -0.04 2.79 3.04 1prvA6 ASN 34 HD21 0.07 -0.01 0.03 -0.04 7.03 7.07 1prvA6 ASN 34 HD22 0.05 -0.00 -0.01 -0.04 7.74 7.73 1prvA6 ALA 35 H -0.03 0.64 -0.06 -0.55 8.40 8.40 1prvA6 ALA 35 HA -0.02 -0.03 0.38 -0.75 4.34 3.91 1prvA6 ALA 35 HB3 -0.06 0.02 0.12 -0.04 1.41 1.44 1prvA6 VAL 36 H -0.16 0.69 -0.17 -0.55 8.24 8.06 1prvA6 VAL 36 HA -0.19 -0.01 0.40 -0.75 4.13 3.58 1prvA6 VAL 36 HB -0.51 0.16 0.20 -0.04 2.12 1.92 1prvA6 VAL 36 HG13 -0.60 -0.02 -0.10 -0.04 0.97 0.21 1prvA6 VAL 36 HG23 -0.25 0.01 -0.01 -0.04 0.95 0.66 1prvA6 TRP 37 H -0.20 0.60 0.02 -0.55 7.97 7.84 1prvA6 TRP 37 HA -0.03 -0.03 0.35 -0.75 4.62 4.16 1prvA6 TRP 37 HB2 -0.03 0.09 0.15 -0.04 3.23 3.40 1prvA6 TRP 37 HB3 -0.02 -0.05 0.05 -0.04 3.23 3.16 1prvA6 TRP 37 HD1 -0.03 -0.05 -0.13 -0.04 7.22 6.96 1prvA6 TRP 37 HE1 -0.03 -0.02 0.00 -0.04 10.20 10.12 1prvA6 TRP 37 HE3 -0.01 -0.03 0.02 -0.04 7.59 7.54 1prvA6 TRP 37 HZ2 -0.00 0.19 -0.01 -0.04 7.44 7.57 1prvA6 TRP 37 HZ3 0.01 -0.04 -0.02 -0.04 7.13 7.03 1prvA6 TRP 37 HH2 0.00 0.01 -0.00 -0.04 7.19 7.16 1prvA6 ALA 38 H 0.10 0.56 -0.42 -0.55 8.40 8.10 1prvA6 ALA 38 HA 0.07 0.02 0.53 -0.75 4.34 4.20 1prvA6 ALA 38 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 1prvA6 ALA 39 H -0.02 0.69 0.15 -0.55 8.40 8.66 1prvA6 ALA 39 HA -0.06 -0.05 0.32 -0.75 4.34 3.80 1prvA6 ALA 39 HB3 -0.08 0.02 0.08 -0.04 1.41 1.39 1prvA6 ILE 40 H -0.03 0.66 -0.35 -0.55 8.25 7.97 1prvA6 ILE 40 HA -0.17 -0.06 0.26 -0.75 4.18 3.45 1prvA6 ILE 40 HB 0.13 0.18 0.07 -0.04 1.89 2.23 1prvA6 ILE 40 HG12 -0.17 0.02 0.01 -0.04 1.49 1.31 1prvA6 ILE 40 HG13 -0.08 -0.05 -0.14 -0.04 1.21 0.89 1prvA6 ILE 40 HG23 0.24 -0.03 -0.13 -0.04 0.93 0.96 1prvA6 ILE 40 HD13 -0.18 -0.04 -0.02 -0.04 0.88 0.60 1prvA6 LYS 41 H 0.07 0.39 -0.13 -0.55 8.42 8.20 1prvA6 LYS 41 HA 0.14 0.09 0.77 -0.75 4.32 4.57 1prvA6 LYS 41 HB2 0.09 -0.04 0.08 -0.04 1.87 1.95 1prvA6 LYS 41 HB3 0.12 -0.06 0.06 -0.04 1.79 1.86 1prvA6 LYS 41 HG2 0.07 0.25 0.25 -0.04 1.46 1.99 1prvA6 LYS 41 HG3 0.03 0.00 -0.08 -0.04 1.46 1.37 1prvA6 LYS 41 HD2 0.04 -0.06 0.01 -0.04 1.69 1.64 1prvA6 LYS 41 HD3 0.07 -0.03 0.05 -0.04 1.68 1.73 1prvA6 LYS 41 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 1prvA6 LYS 41 HE3 0.02 -0.07 0.00 -0.04 2.99 2.90 1prvA6 GLU 42 H -0.04 0.67 0.11 -0.55 8.60 8.79 1prvA6 GLU 42 HA -0.18 0.05 0.44 -0.75 4.29 3.83 1prvA6 GLU 42 HB2 -0.07 -0.02 -0.14 -0.04 2.09 1.83 1prvA6 GLU 42 HB3 -0.07 -0.04 -0.04 -0.04 1.99 1.80 1prvA6 GLU 42 HG2 -0.00 0.12 0.13 -0.04 2.34 2.54 1prvA6 GLU 42 HG3 -0.01 -0.08 -0.01 -0.04 2.34 2.20 1prvA6 LEU 43 H -0.15 0.38 -0.05 -0.55 8.37 8.01 1prvA6 LEU 43 HA -0.13 0.02 0.50 -0.75 4.35 3.99 1prvA6 LEU 43 HB2 -0.07 -0.16 0.12 -0.04 1.64 1.49 1prvA6 LEU 43 HB3 -0.04 0.09 -0.04 -0.04 1.64 1.61 1prvA6 LEU 43 HG -0.01 -0.02 0.07 -0.04 1.64 1.64 1prvA6 LEU 43 HD13 -0.03 -0.04 -0.02 -0.04 0.93 0.80 1prvA6 LEU 43 HD23 0.02 0.02 -0.12 -0.04 0.89 0.78 1prvA6 HIS 44 H -0.09 0.10 -0.43 -0.55 8.41 7.45 1prvA6 HIS 44 HA 0.15 -0.00 0.30 -0.75 4.63 4.33 1prvA6 HIS 44 HB2 0.05 0.10 0.25 -0.04 3.26 3.63 1prvA6 HIS 44 HB3 0.04 -0.07 -0.01 -0.04 3.20 3.13 1prvA6 HIS 44 HD2 0.05 -0.09 0.05 -0.04 6.97 6.93 1prvA6 HIS 44 HE1 0.02 -0.17 -0.04 -0.04 7.75 7.51 1prvA6 TYR 45 H 0.22 0.25 0.07 -0.55 8.29 8.28 1prvA6 TYR 45 HA 0.04 0.13 0.52 -0.75 4.56 4.50 1prvA6 TYR 45 HB2 0.01 -0.10 -0.28 -0.04 3.06 2.65 1prvA6 TYR 45 HB3 0.02 0.10 -0.47 -0.04 2.98 2.59 1prvA6 TYR 45 HD2 0.02 -0.07 -0.05 -0.04 7.15 7.01 1prvA6 TYR 45 HE2 0.03 -0.02 0.01 -0.04 6.85 6.83 1prvA6 SER 46 H 0.08 0.61 0.24 -0.55 8.46 8.84 1prvA6 SER 46 HA -0.06 0.04 0.35 -0.75 4.49 4.07 1prvA6 SER 46 HB2 0.02 0.09 0.25 -0.04 3.95 4.27 1prvA6 SER 46 HB3 -0.02 -0.04 0.06 -0.04 3.93 3.89 1prvA6 PRO 47 HA -0.12 0.10 0.44 -0.51 4.44 4.35 1prvA6 PRO 47 HB2 0.03 0.00 0.20 -0.04 2.28 2.47 1prvA6 PRO 47 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 1prvA6 PRO 47 HG2 0.27 -0.09 0.11 -0.04 2.03 2.28 1prvA6 PRO 47 HG3 0.08 0.00 0.10 -0.04 2.03 2.18 1prvA6 PRO 47 HD2 0.11 0.07 0.06 -0.04 3.68 3.87 1prvA6 PRO 47 HD3 0.02 0.10 0.18 -0.04 3.65 3.92 1prvA6 SER 48 H -0.26 0.70 0.34 -0.55 8.46 8.70 1prvA6 SER 48 HA -0.28 0.05 0.78 -0.75 4.49 4.29 1prvA6 SER 48 HB2 -1.09 0.06 -0.23 -0.04 3.95 2.64 1prvA6 SER 48 HB3 -0.26 0.11 -0.08 -0.04 3.93 3.65 1prvA6 ALA 49 H -0.03 0.13 0.12 -0.55 8.40 8.08 1prvA6 ALA 49 HA -0.03 0.13 0.53 -0.75 4.34 4.22 1prvA6 ALA 49 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 1prvA6 VAL 50 H 0.01 0.08 -0.04 -0.55 8.24 7.74 1prvA6 VAL 50 HA 0.00 0.14 0.52 -0.75 4.13 4.04 1prvA6 VAL 50 HB 0.06 0.06 0.22 -0.04 2.12 2.41 1prvA6 VAL 50 HG13 0.03 -0.02 0.08 -0.04 0.97 1.01 1prvA6 VAL 50 HG23 0.03 0.01 0.04 -0.04 0.95 0.98 1prvA6 ALA 51 H -0.02 0.61 -0.25 -0.55 8.40 8.19 1prvA6 ALA 51 HA -0.03 0.14 0.46 -0.75 4.34 4.15 1prvA6 ALA 51 HB3 -0.04 0.05 0.13 -0.04 1.41 1.50 1prvA6 ARG 52 H -0.01 0.36 -0.56 -0.55 8.46 7.69 1prvA6 ARG 52 HA -0.03 0.19 0.84 -0.75 4.34 4.59 1prvA6 ARG 52 HB2 -0.00 0.00 -0.00 -0.04 1.90 1.85 1prvA6 ARG 52 HB3 -0.01 0.01 0.00 -0.04 1.80 1.76 1prvA6 ARG 52 HG2 -0.01 -0.10 -0.32 -0.04 1.67 1.20 1prvA6 ARG 52 HG3 -0.00 -0.00 -0.06 -0.04 1.67 1.56 1prvA6 ARG 52 HD2 -0.02 0.16 -0.11 -0.04 3.22 3.22 1prvA6 ARG 52 HD3 -0.01 -0.01 -0.07 -0.04 3.22 3.09 1prvA6 SER 53 H -0.03 0.14 0.06 -0.55 8.46 8.07 1prvA6 SER 53 HA -0.09 0.10 0.48 -0.75 4.49 4.22 1prvA6 SER 53 HB2 -0.10 0.09 0.19 -0.04 3.95 4.09 1prvA6 SER 53 HB3 -0.12 0.04 0.07 -0.04 3.93 3.88 1prvA6 LEU 54 H -0.10 0.57 -0.02 -0.55 8.37 8.28 1prvA6 LEU 54 HA -0.14 0.07 0.36 -0.75 4.35 3.89 1prvA6 LEU 54 HB2 -0.06 -0.01 0.13 -0.04 1.64 1.66 1prvA6 LEU 54 HB3 -0.05 -0.04 -0.02 -0.04 1.64 1.49 1prvA6 LEU 54 HG -0.06 0.00 -0.28 -0.04 1.64 1.26 1prvA6 LEU 54 HD13 -0.03 0.00 0.03 -0.04 0.93 0.88 1prvA6 LEU 54 HD23 -0.05 0.00 -0.08 -0.04 0.89 0.73 1prvA6 LYS 55 H -0.08 0.24 0.08 -0.55 8.42 8.11 1prvA6 LYS 55 HA -0.06 0.15 0.45 -0.75 4.32 4.12 1prvA6 LYS 55 HB2 -0.02 -0.07 0.07 -0.04 1.87 1.81 1prvA6 LYS 55 HB3 -0.03 0.12 -0.25 -0.04 1.79 1.58 1prvA6 LYS 55 HG2 -0.02 -0.00 -0.10 -0.04 1.46 1.30 1prvA6 LYS 55 HG3 -0.03 0.00 -0.05 -0.04 1.46 1.34 1prvA6 LYS 55 HD2 -0.01 -0.13 -0.29 -0.04 1.69 1.22 1prvA6 LYS 55 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.53 1prvA6 LYS 55 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.83 1prvA6 LYS 55 HE3 -0.01 0.11 -0.17 -0.04 2.99 2.88 1prvA6 VAL 56 H -0.00 0.14 0.02 -0.55 8.24 7.85 1prvA6 VAL 56 HA -0.00 0.16 0.38 -0.75 4.13 3.92 1prvA6 VAL 56 HB 0.01 0.01 0.09 -0.04 2.12 2.18 1prvA6 VAL 56 HG13 0.01 0.01 0.03 -0.04 0.97 0.98 1prvA6 VAL 56 HG23 0.03 0.02 -0.03 -0.04 0.95 0.93