============================================================================= 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 20.194 28.629 -7.615 -99.200 -91.000 PHE 27 1.000 21.019 37.566 -6.002 -99.200 -91.000 TRP 37 1.040 10.857 34.611 -0.762 -99.200 -91.000 TRP6 37 1.020 10.982 32.567 0.485 -99.200 -91.000 HIS 44 0.900 -4.099 26.023 -1.122 -99.200 -91.000 TYR 45 0.840 6.451 26.356 1.918 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prvA3 MET 1 HA -0.01 -0.14 0.19 -0.75 4.52 3.80 1prvA3 MET 1 HB2 -0.01 0.05 0.00 -0.04 2.15 2.15 1prvA3 MET 1 HB3 -0.00 -0.06 -0.01 -0.04 2.03 1.92 1prvA3 MET 1 HG2 -0.01 -0.05 0.05 -0.04 2.63 2.58 1prvA3 MET 1 HG3 -0.02 0.05 0.04 -0.04 2.56 2.59 1prvA3 MET 1 HE3 -0.00 -0.01 0.00 -0.04 2.10 2.05 1prvA3 ALA 2 H 0.02 0.06 0.09 -0.55 8.40 8.02 1prvA3 ALA 2 HA 0.03 -0.12 0.35 -0.75 4.34 3.85 1prvA3 ALA 2 HB3 0.01 0.07 0.05 -0.04 1.41 1.51 1prvA3 THR 3 H 0.09 -0.08 -0.01 -0.55 8.28 7.73 1prvA3 THR 3 HA 0.11 0.29 0.84 -0.75 4.39 4.87 1prvA3 THR 3 HB 0.26 -0.01 -0.10 -0.04 4.32 4.43 1prvA3 THR 3 HG23 0.09 0.13 -0.41 -0.04 1.22 0.99 1prvA3 ILE 4 H 0.25 0.13 0.14 -0.55 8.25 8.22 1prvA3 ILE 4 HA -0.00 0.14 0.41 -0.75 4.18 3.97 1prvA3 ILE 4 HB 0.32 0.04 0.16 -0.04 1.89 2.37 1prvA3 ILE 4 HG12 -0.28 0.06 0.04 -0.04 1.49 1.27 1prvA3 ILE 4 HG13 -0.02 0.03 0.01 -0.04 1.21 1.19 1prvA3 ILE 4 HG23 0.07 -0.02 -0.01 -0.04 0.93 0.92 1prvA3 ILE 4 HD13 -0.12 -0.00 -0.02 -0.04 0.88 0.69 1prvA3 LYS 5 H 0.05 -0.02 -0.16 -0.55 8.42 7.74 1prvA3 LYS 5 HA -0.01 0.17 0.40 -0.75 4.32 4.13 1prvA3 LYS 5 HB2 0.02 -0.12 0.06 -0.04 1.87 1.79 1prvA3 LYS 5 HB3 0.01 0.10 -0.02 -0.04 1.79 1.84 1prvA3 LYS 5 HG2 0.03 -0.09 0.06 -0.04 1.46 1.41 1prvA3 LYS 5 HG3 0.02 0.03 0.05 -0.04 1.46 1.52 1prvA3 LYS 5 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 1prvA3 LYS 5 HD3 -0.01 0.07 0.05 -0.04 1.68 1.75 1prvA3 LYS 5 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1prvA3 LYS 5 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1prvA3 ASP 6 H 0.03 0.01 -0.33 -0.55 8.40 7.56 1prvA3 ASP 6 HA 0.01 0.05 0.33 -0.75 4.63 4.27 1prvA3 ASP 6 HB2 0.04 0.08 0.03 -0.04 2.71 2.83 1prvA3 ASP 6 HB3 0.03 0.04 -0.00 -0.04 2.70 2.72 1prvA3 VAL 7 H 0.03 0.63 -0.15 -0.55 8.24 8.20 1prvA3 VAL 7 HA -0.00 0.04 0.33 -0.75 4.13 3.74 1prvA3 VAL 7 HB -0.02 0.01 0.15 -0.04 2.12 2.22 1prvA3 VAL 7 HG13 -0.07 -0.02 -0.23 -0.04 0.97 0.61 1prvA3 VAL 7 HG23 0.05 -0.01 0.01 -0.04 0.95 0.95 1prvA3 ALA 8 H -0.05 0.61 -0.11 -0.55 8.40 8.30 1prvA3 ALA 8 HA -0.10 -0.07 0.31 -0.75 4.34 3.73 1prvA3 ALA 8 HB3 -0.08 -0.03 0.00 -0.04 1.41 1.26 1prvA3 LYS 9 H -0.03 0.55 0.04 -0.55 8.42 8.42 1prvA3 LYS 9 HA -0.03 -0.05 0.37 -0.75 4.32 3.85 1prvA3 LYS 9 HB2 -0.01 0.08 0.14 -0.04 1.87 2.04 1prvA3 LYS 9 HB3 -0.02 -0.07 0.04 -0.04 1.79 1.71 1prvA3 LYS 9 HG2 -0.03 -0.09 0.04 -0.04 1.46 1.35 1prvA3 LYS 9 HG3 -0.02 0.21 0.21 -0.04 1.46 1.82 1prvA3 LYS 9 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.60 1prvA3 LYS 9 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.58 1prvA3 LYS 9 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1prvA3 LYS 9 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.86 1prvA3 ARG 10 H -0.02 0.58 -0.29 -0.55 8.46 8.19 1prvA3 ARG 10 HA -0.01 -0.01 0.49 -0.75 4.34 4.06 1prvA3 ARG 10 HB2 -0.00 -0.05 0.09 -0.04 1.90 1.91 1prvA3 ARG 10 HB3 -0.01 0.14 0.19 -0.04 1.80 2.08 1prvA3 ARG 10 HG2 0.00 -0.04 -0.02 -0.04 1.67 1.57 1prvA3 ARG 10 HG3 -0.01 0.01 -0.21 -0.04 1.67 1.43 1prvA3 ARG 10 HD2 -0.01 0.00 0.16 -0.04 3.22 3.34 1prvA3 ARG 10 HD3 0.00 -0.03 0.04 -0.04 3.22 3.20 1prvA3 ALA 11 H -0.04 0.53 -0.19 -0.55 8.40 8.16 1prvA3 ALA 11 HA -0.03 0.05 0.55 -0.75 4.34 4.16 1prvA3 ALA 11 HB3 -0.06 -0.03 0.07 -0.04 1.41 1.35 1prvA3 ASN 12 H -0.03 0.33 -0.82 -0.55 8.53 7.46 1prvA3 ASN 12 HA -0.03 0.08 0.28 -0.75 4.76 4.33 1prvA3 ASN 12 HB2 -0.02 0.03 -0.15 -0.04 2.88 2.69 1prvA3 ASN 12 HB3 -0.02 0.15 0.15 -0.04 2.79 3.02 1prvA3 ASN 12 HD21 -0.02 0.09 0.04 -0.04 7.03 7.10 1prvA3 ASN 12 HD22 -0.02 -0.07 0.01 -0.04 7.74 7.62 1prvA3 VAL 13 H -0.05 0.60 -0.09 -0.55 8.24 8.15 1prvA3 VAL 13 HA -0.06 0.06 0.57 -0.75 4.13 3.94 1prvA3 VAL 13 HB -0.11 -0.31 -0.14 -0.04 2.12 1.51 1prvA3 VAL 13 HG13 -0.07 0.05 -0.19 -0.04 0.97 0.72 1prvA3 VAL 13 HG23 -0.10 0.01 -0.24 -0.04 0.95 0.58 1prvA3 SER 14 H -0.07 0.07 0.07 -0.55 8.46 7.99 1prvA3 SER 14 HA -0.04 0.20 0.47 -0.75 4.49 4.36 1prvA3 SER 14 HB2 -0.06 -0.26 0.23 -0.04 3.95 3.82 1prvA3 SER 14 HB3 -0.04 0.08 0.05 -0.04 3.93 3.98 1prvA3 THR 15 H -0.10 -0.17 0.12 -0.55 8.28 7.59 1prvA3 THR 15 HA -0.11 0.14 0.30 -0.75 4.39 3.96 1prvA3 THR 15 HB -0.05 0.29 0.10 -0.04 4.32 4.63 1prvA3 THR 15 HG23 -0.04 -0.01 -0.18 -0.04 1.22 0.96 1prvA3 THR 16 H -0.10 0.10 0.17 -0.55 8.28 7.91 1prvA3 THR 16 HA -0.13 0.17 0.45 -0.75 4.39 4.13 1prvA3 THR 16 HB -0.12 0.11 0.02 -0.04 4.32 4.29 1prvA3 THR 16 HG23 -0.02 0.04 0.06 -0.04 1.22 1.25 1prvA3 THR 17 H -0.25 -0.01 -0.05 -0.55 8.28 7.41 1prvA3 THR 17 HA -0.68 0.16 0.36 -0.75 4.39 3.48 1prvA3 THR 17 HB -0.15 -0.01 -0.03 -0.04 4.32 4.08 1prvA3 THR 17 HG23 -0.06 0.05 -0.01 -0.04 1.22 1.16 1prvA3 VAL 18 H -0.21 -0.02 -0.58 -0.55 8.24 6.88 1prvA3 VAL 18 HA -0.25 0.10 0.43 -0.75 4.13 3.66 1prvA3 VAL 18 HB -0.18 0.14 0.07 -0.04 2.12 2.11 1prvA3 VAL 18 HG13 -0.38 0.01 -0.09 -0.04 0.97 0.47 1prvA3 VAL 18 HG23 -0.21 -0.01 -0.11 -0.04 0.95 0.58 1prvA3 SER 19 H -0.16 0.45 -0.11 -0.55 8.46 8.09 1prvA3 SER 19 HA -0.01 0.04 0.42 -0.75 4.49 4.18 1prvA3 SER 19 HB2 -0.00 0.12 0.16 -0.04 3.95 4.19 1prvA3 SER 19 HB3 0.04 -0.02 0.07 -0.04 3.93 3.98 1prvA3 HIS 20 H -0.11 0.41 -0.38 -0.55 8.41 7.79 1prvA3 HIS 20 HA 0.04 -0.04 0.31 -0.75 4.63 4.19 1prvA3 HIS 20 HB2 0.02 0.24 -0.02 -0.04 3.26 3.46 1prvA3 HIS 20 HB3 0.05 -0.18 -0.47 -0.04 3.20 2.56 1prvA3 HIS 20 HD2 0.00 -0.06 -0.10 -0.04 6.97 6.76 1prvA3 HIS 20 HE1 -0.02 -0.01 -0.06 -0.04 7.75 7.61 1prvA3 VAL 21 H 0.03 0.34 -0.48 -0.55 8.24 7.58 1prvA3 VAL 21 HA 0.14 0.01 0.40 -0.75 4.13 3.92 1prvA3 VAL 21 HB -0.18 0.18 0.18 -0.04 2.12 2.26 1prvA3 VAL 21 HG13 0.12 0.01 -0.05 -0.04 0.97 1.01 1prvA3 VAL 21 HG23 -0.13 0.01 0.05 -0.04 0.95 0.85 1prvA3 ILE 22 H 0.08 0.25 -0.08 -0.55 8.25 7.95 1prvA3 ILE 22 HA 0.23 0.07 0.41 -0.75 4.18 4.13 1prvA3 ILE 22 HB 0.11 0.03 0.17 -0.04 1.89 2.16 1prvA3 ILE 22 HG12 0.37 -0.03 0.02 -0.04 1.49 1.81 1prvA3 ILE 22 HG13 0.22 -0.03 0.02 -0.04 1.21 1.38 1prvA3 ILE 22 HG23 0.11 -0.00 -0.13 -0.04 0.93 0.88 1prvA3 ILE 22 HD13 0.32 0.01 0.01 -0.04 0.88 1.17 1prvA3 ASN 23 H 0.12 0.57 -0.05 -0.55 8.53 8.62 1prvA3 ASN 23 HA 0.08 0.03 0.33 -0.75 4.76 4.45 1prvA3 ASN 23 HB2 0.10 0.06 0.06 -0.04 2.88 3.06 1prvA3 ASN 23 HB3 0.11 -0.14 0.01 -0.04 2.79 2.73 1prvA3 ASN 23 HD21 0.06 -0.05 -0.06 -0.04 7.03 6.94 1prvA3 ASN 23 HD22 0.03 0.00 -0.03 -0.04 7.74 7.69 1prvA3 LYS 24 H 0.16 0.29 -0.61 -0.55 8.42 7.71 1prvA3 LYS 24 HA 0.23 0.01 0.28 -0.75 4.32 4.09 1prvA3 LYS 24 HB2 0.07 0.13 -0.22 -0.04 1.87 1.81 1prvA3 LYS 24 HB3 0.09 0.10 0.24 -0.04 1.79 2.17 1prvA3 LYS 24 HG2 0.09 -0.05 0.14 -0.04 1.46 1.60 1prvA3 LYS 24 HG3 -0.11 -0.02 0.07 -0.04 1.46 1.36 1prvA3 LYS 24 HD2 -0.06 -0.07 0.03 -0.04 1.69 1.55 1prvA3 LYS 24 HD3 -0.01 0.03 0.02 -0.04 1.68 1.69 1prvA3 LYS 24 HE2 0.04 0.08 0.04 -0.04 2.99 3.11 1prvA3 LYS 24 HE3 0.04 -0.03 0.08 -0.04 2.99 3.04 1prvA3 THR 25 H 0.18 0.16 -0.11 -0.55 8.28 7.96 1prvA3 THR 25 HA 0.06 0.25 0.85 -0.75 4.39 4.80 1prvA3 THR 25 HB -0.09 0.01 0.03 -0.04 4.32 4.23 1prvA3 THR 25 HG23 0.02 0.06 -0.21 -0.04 1.22 1.05 1prvA3 ARG 26 H -0.23 0.10 0.04 -0.55 8.46 7.82 1prvA3 ARG 26 HA -0.33 0.23 0.67 -0.75 4.34 4.16 1prvA3 ARG 26 HB2 -0.77 -0.06 0.15 -0.04 1.90 1.18 1prvA3 ARG 26 HB3 -0.22 0.02 0.13 -0.04 1.80 1.69 1prvA3 ARG 26 HG2 -0.27 -0.05 -0.02 -0.04 1.67 1.29 1prvA3 ARG 26 HG3 -0.24 0.00 0.01 -0.04 1.67 1.40 1prvA3 ARG 26 HD2 -0.20 0.09 -0.25 -0.04 3.22 2.82 1prvA3 ARG 26 HD3 -0.14 0.01 -0.06 -0.04 3.22 2.99 1prvA3 PHE 27 H -0.44 0.36 -0.57 -0.55 8.34 7.13 1prvA3 PHE 27 HA 0.08 0.01 0.33 -0.75 4.62 4.28 1prvA3 PHE 27 HB2 0.04 0.05 -0.10 -0.04 3.15 3.09 1prvA3 PHE 27 HB3 0.05 0.08 -0.14 -0.04 3.06 3.02 1prvA3 PHE 27 HD2 0.02 -0.07 -0.29 -0.04 7.28 6.90 1prvA3 PHE 27 HE2 0.01 0.02 -0.05 -0.04 7.38 7.32 1prvA3 PHE 27 HZ 0.01 -0.02 -0.00 -0.04 7.32 7.27 1prvA3 VAL 28 H 0.16 0.13 0.03 -0.55 8.24 8.01 1prvA3 VAL 28 HA 0.04 0.16 0.61 -0.75 4.13 4.19 1prvA3 VAL 28 HB 0.04 -0.09 0.17 -0.04 2.12 2.20 1prvA3 VAL 28 HG13 0.02 0.00 0.00 -0.04 0.97 0.95 1prvA3 VAL 28 HG23 0.04 0.03 0.02 -0.04 0.95 1.00 1prvA3 ALA 29 H 0.18 0.43 0.00 -0.55 8.40 8.46 1prvA3 ALA 29 HA 0.24 0.12 0.27 -0.75 4.34 4.22 1prvA3 ALA 29 HB3 0.07 0.02 0.08 -0.04 1.41 1.54 1prvA3 GLU 30 H 0.07 0.03 0.24 -0.55 8.60 8.40 1prvA3 GLU 30 HA 0.03 0.23 0.83 -0.75 4.29 4.62 1prvA3 GLU 30 HB2 0.03 -0.01 0.09 -0.04 2.09 2.16 1prvA3 GLU 30 HB3 0.02 0.04 0.04 -0.04 1.99 2.05 1prvA3 GLU 30 HG2 -0.04 0.09 -0.06 -0.04 2.34 2.29 1prvA3 GLU 30 HG3 0.03 -0.06 -0.23 -0.04 2.34 2.03 1prvA3 GLU 31 H 0.04 -0.01 0.19 -0.55 8.60 8.28 1prvA3 GLU 31 HA 0.02 0.12 0.43 -0.75 4.29 4.10 1prvA3 GLU 31 HB2 0.02 -0.03 0.19 -0.04 2.09 2.23 1prvA3 GLU 31 HB3 0.01 0.09 0.05 -0.04 1.99 2.11 1prvA3 GLU 31 HG2 0.03 -0.12 0.15 -0.04 2.34 2.36 1prvA3 GLU 31 HG3 0.02 0.07 0.07 -0.04 2.34 2.46 1prvA3 THR 32 H 0.02 0.23 -0.01 -0.55 8.28 7.97 1prvA3 THR 32 HA -0.02 0.11 0.40 -0.75 4.39 4.12 1prvA3 THR 32 HB 0.01 0.06 0.04 -0.04 4.32 4.39 1prvA3 THR 32 HG23 -0.05 0.02 -0.05 -0.04 1.22 1.09 1prvA3 ARG 33 H 0.03 0.12 -0.56 -0.55 8.46 7.50 1prvA3 ARG 33 HA -0.06 0.00 0.29 -0.75 4.34 3.81 1prvA3 ARG 33 HB2 0.05 0.15 -0.00 -0.04 1.90 2.05 1prvA3 ARG 33 HB3 0.05 0.09 0.07 -0.04 1.80 1.96 1prvA3 ARG 33 HG2 0.15 -0.02 -0.01 -0.04 1.67 1.74 1prvA3 ARG 33 HG3 0.05 -0.06 0.02 -0.04 1.67 1.63 1prvA3 ARG 33 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1prvA3 ARG 33 HD3 -0.03 0.05 0.00 -0.04 3.22 3.20 1prvA3 ASN 34 H 0.04 0.63 -0.19 -0.55 8.53 8.46 1prvA3 ASN 34 HA 0.16 0.04 0.47 -0.75 4.76 4.68 1prvA3 ASN 34 HB2 0.06 0.02 0.12 -0.04 2.88 3.04 1prvA3 ASN 34 HB3 0.04 0.08 0.16 -0.04 2.79 3.02 1prvA3 ASN 34 HD21 0.06 -0.00 0.01 -0.04 7.03 7.06 1prvA3 ASN 34 HD22 0.04 0.00 -0.01 -0.04 7.74 7.74 1prvA3 ALA 35 H 0.01 0.58 0.00 -0.55 8.40 8.45 1prvA3 ALA 35 HA 0.01 -0.00 0.36 -0.75 4.34 3.96 1prvA3 ALA 35 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 1prvA3 VAL 36 H -0.10 0.64 -0.30 -0.55 8.24 7.93 1prvA3 VAL 36 HA -0.16 0.02 0.37 -0.75 4.13 3.60 1prvA3 VAL 36 HB -0.41 0.18 0.15 -0.04 2.12 2.00 1prvA3 VAL 36 HG13 -0.72 -0.03 -0.12 -0.04 0.97 0.05 1prvA3 VAL 36 HG23 -0.20 -0.01 -0.05 -0.04 0.95 0.64 1prvA3 TRP 37 H -0.15 0.42 -0.03 -0.55 7.97 7.67 1prvA3 TRP 37 HA -0.07 -0.03 0.36 -0.75 4.62 4.13 1prvA3 TRP 37 HB2 -0.03 0.11 0.17 -0.04 3.23 3.44 1prvA3 TRP 37 HB3 -0.03 -0.01 0.03 -0.04 3.23 3.17 1prvA3 TRP 37 HD1 -0.03 0.05 0.02 -0.04 7.22 7.22 1prvA3 TRP 37 HE1 -0.03 0.00 -0.04 -0.04 10.20 10.09 1prvA3 TRP 37 HE3 -0.09 -0.01 0.03 -0.04 7.59 7.48 1prvA3 TRP 37 HZ2 -0.02 0.01 -0.07 -0.04 7.44 7.31 1prvA3 TRP 37 HZ3 -0.13 -0.01 -0.03 -0.04 7.13 6.92 1prvA3 TRP 37 HH2 -0.04 -0.01 -0.02 -0.04 7.19 7.07 1prvA3 ALA 38 H 0.13 0.59 -0.28 -0.55 8.40 8.29 1prvA3 ALA 38 HA 0.09 0.02 0.38 -0.75 4.34 4.07 1prvA3 ALA 38 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 1prvA3 ALA 39 H 0.01 0.69 -0.00 -0.55 8.40 8.55 1prvA3 ALA 39 HA 0.00 -0.00 0.38 -0.75 4.34 3.97 1prvA3 ALA 39 HB3 -0.03 0.01 0.11 -0.04 1.41 1.47 1prvA3 ILE 40 H -0.00 0.67 -0.18 -0.55 8.25 8.18 1prvA3 ILE 40 HA -0.00 -0.10 0.38 -0.75 4.18 3.70 1prvA3 ILE 40 HB 0.10 0.16 0.17 -0.04 1.89 2.28 1prvA3 ILE 40 HG12 -0.29 -0.13 0.01 -0.04 1.49 1.03 1prvA3 ILE 40 HG13 -0.19 0.16 0.01 -0.04 1.21 1.15 1prvA3 ILE 40 HG23 -0.11 -0.02 -0.13 -0.04 0.93 0.63 1prvA3 ILE 40 HD13 -0.49 -0.03 -0.11 -0.04 0.88 0.20 1prvA3 LYS 41 H 0.11 0.53 -0.10 -0.55 8.42 8.41 1prvA3 LYS 41 HA 0.12 0.12 0.46 -0.75 4.32 4.27 1prvA3 LYS 41 HB2 0.07 -0.03 0.12 -0.04 1.87 1.98 1prvA3 LYS 41 HB3 0.12 -0.06 0.09 -0.04 1.79 1.90 1prvA3 LYS 41 HG2 0.08 0.25 0.11 -0.04 1.46 1.87 1prvA3 LYS 41 HG3 0.04 -0.03 -0.19 -0.04 1.46 1.25 1prvA3 LYS 41 HD2 0.07 -0.02 -0.01 -0.04 1.69 1.69 1prvA3 LYS 41 HD3 0.05 -0.06 -0.05 -0.04 1.68 1.57 1prvA3 LYS 41 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.88 1prvA3 LYS 41 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1prvA3 GLU 42 H 0.03 0.18 -0.68 -0.55 8.60 7.59 1prvA3 GLU 42 HA -0.02 0.07 0.67 -0.75 4.29 4.26 1prvA3 GLU 42 HB2 0.01 0.05 0.01 -0.04 2.09 2.12 1prvA3 GLU 42 HB3 -0.00 -0.01 0.18 -0.04 1.99 2.13 1prvA3 GLU 42 HG2 -0.03 0.00 0.02 -0.04 2.34 2.30 1prvA3 GLU 42 HG3 -0.01 -0.08 -0.04 -0.04 2.34 2.18 1prvA3 LEU 43 H -0.01 0.49 0.06 -0.55 8.37 8.37 1prvA3 LEU 43 HA -0.17 0.07 0.48 -0.75 4.35 3.98 1prvA3 LEU 43 HB2 0.03 0.09 0.25 -0.04 1.64 1.98 1prvA3 LEU 43 HB3 0.09 -0.04 0.13 -0.04 1.64 1.78 1prvA3 LEU 43 HG -0.01 -0.00 0.01 -0.04 1.64 1.60 1prvA3 LEU 43 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 1prvA3 LEU 43 HD23 0.06 -0.00 0.00 -0.04 0.89 0.91 1prvA3 HIS 44 H 0.10 -0.01 0.15 -0.55 8.41 8.10 1prvA3 HIS 44 HA 0.05 0.20 0.48 -0.75 4.63 4.60 1prvA3 HIS 44 HB2 0.04 -0.06 -0.07 -0.04 3.26 3.13 1prvA3 HIS 44 HB3 0.02 -0.01 0.14 -0.04 3.20 3.31 1prvA3 HIS 44 HD2 0.02 -0.06 0.07 -0.04 6.97 6.95 1prvA3 HIS 44 HE1 0.02 -0.07 -0.01 -0.04 7.75 7.64 1prvA3 TYR 45 H 0.21 0.28 0.16 -0.55 8.29 8.39 1prvA3 TYR 45 HA 0.06 -0.07 0.47 -0.75 4.56 4.26 1prvA3 TYR 45 HB2 0.05 -0.12 0.06 -0.04 3.06 3.02 1prvA3 TYR 45 HB3 0.07 0.21 0.09 -0.04 2.98 3.30 1prvA3 TYR 45 HD2 0.07 -0.10 -0.09 -0.04 7.15 7.00 1prvA3 TYR 45 HE2 0.08 -0.02 -0.02 -0.04 6.85 6.85 1prvA3 SER 46 H -0.23 0.15 0.10 -0.55 8.46 7.93 1prvA3 SER 46 HA -0.12 0.11 0.51 -0.75 4.49 4.24 1prvA3 SER 46 HB2 0.02 0.13 -0.34 -0.04 3.95 3.72 1prvA3 SER 46 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 1prvA3 PRO 47 HA -0.14 0.11 0.52 -0.51 4.44 4.42 1prvA3 PRO 47 HB2 -0.07 0.07 0.17 -0.04 2.28 2.41 1prvA3 PRO 47 HB3 -0.16 -0.03 0.10 -0.04 2.02 1.89 1prvA3 PRO 47 HG2 -0.07 0.06 0.07 -0.04 2.03 2.05 1prvA3 PRO 47 HG3 -0.35 -0.03 0.04 -0.04 2.03 1.65 1prvA3 PRO 47 HD2 -0.19 0.16 0.03 -0.04 3.68 3.64 1prvA3 PRO 47 HD3 -1.04 0.03 -0.06 -0.04 3.65 2.55 1prvA3 SER 48 H -0.06 0.51 0.28 -0.55 8.46 8.64 1prvA3 SER 48 HA -0.03 0.11 0.68 -0.75 4.49 4.51 1prvA3 SER 48 HB2 -0.02 0.04 -0.01 -0.04 3.95 3.92 1prvA3 SER 48 HB3 -0.02 0.04 0.06 -0.04 3.93 3.96 1prvA3 ALA 49 H -0.01 0.14 0.16 -0.55 8.40 8.14 1prvA3 ALA 49 HA -0.01 0.01 0.31 -0.75 4.34 3.90 1prvA3 ALA 49 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 1prvA3 VAL 50 H -0.01 0.20 -0.39 -0.55 8.24 7.48 1prvA3 VAL 50 HA -0.01 0.20 0.64 -0.75 4.13 4.21 1prvA3 VAL 50 HB -0.01 0.00 -0.04 -0.04 2.12 2.04 1prvA3 VAL 50 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.73 1prvA3 VAL 50 HG23 -0.03 0.01 -0.31 -0.04 0.95 0.58 1prvA3 ALA 51 H -0.00 0.58 0.04 -0.55 8.40 8.48 1prvA3 ALA 51 HA 0.01 0.12 0.45 -0.75 4.34 4.16 1prvA3 ALA 51 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 1prvA3 ARG 52 H 0.00 0.15 0.13 -0.55 8.46 8.19 1prvA3 ARG 52 HA 0.01 0.10 0.50 -0.75 4.34 4.19 1prvA3 ARG 52 HB2 0.01 0.02 0.09 -0.04 1.90 1.98 1prvA3 ARG 52 HB3 0.01 0.00 0.12 -0.04 1.80 1.89 1prvA3 ARG 52 HG2 0.00 -0.05 0.09 -0.04 1.67 1.67 1prvA3 ARG 52 HG3 0.00 0.05 -0.16 -0.04 1.67 1.52 1prvA3 ARG 52 HD2 0.00 0.00 0.01 -0.04 3.22 3.20 1prvA3 ARG 52 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 1prvA3 SER 53 H 0.00 0.03 -0.20 -0.55 8.46 7.76 1prvA3 SER 53 HA 0.00 0.17 0.67 -0.75 4.49 4.58 1prvA3 SER 53 HB2 0.00 0.05 -0.05 -0.04 3.95 3.91 1prvA3 SER 53 HB3 0.00 -0.04 0.11 -0.04 3.93 3.95 1prvA3 LEU 54 H 0.00 0.10 0.11 -0.55 8.37 8.03 1prvA3 LEU 54 HA -0.00 0.13 0.60 -0.75 4.35 4.32 1prvA3 LEU 54 HB2 -0.00 0.07 0.13 -0.04 1.64 1.80 1prvA3 LEU 54 HB3 -0.00 -0.07 0.16 -0.04 1.64 1.69 1prvA3 LEU 54 HG -0.00 0.02 0.05 -0.04 1.64 1.67 1prvA3 LEU 54 HD13 -0.00 0.01 0.05 -0.04 0.93 0.94 1prvA3 LEU 54 HD23 0.00 0.00 -0.10 -0.04 0.89 0.75 1prvA3 LYS 55 H -0.01 0.11 0.21 -0.55 8.42 8.17 1prvA3 LYS 55 HA -0.00 0.13 0.48 -0.75 4.32 4.17 1prvA3 LYS 55 HB2 -0.01 -0.05 0.15 -0.04 1.87 1.92 1prvA3 LYS 55 HB3 -0.01 0.15 0.23 -0.04 1.79 2.12 1prvA3 LYS 55 HG2 -0.01 -0.10 0.11 -0.04 1.46 1.43 1prvA3 LYS 55 HG3 -0.00 -0.01 -0.21 -0.04 1.46 1.20 1prvA3 LYS 55 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 1prvA3 LYS 55 HD3 -0.01 0.04 0.05 -0.04 1.68 1.72 1prvA3 LYS 55 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 1prvA3 LYS 55 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1prvA3 VAL 56 H -0.00 0.14 -0.38 -0.55 8.24 7.45 1prvA3 VAL 56 HA -0.00 0.20 0.33 -0.75 4.13 3.90 1prvA3 VAL 56 HB -0.00 0.11 -0.27 -0.04 2.12 1.92 1prvA3 VAL 56 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.88 1prvA3 VAL 56 HG23 -0.00 0.01 0.03 -0.04 0.95 0.94