============================================================================= 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 17.946 29.163 -8.403 -99.200 -91.000 PHE 27 1.000 24.560 41.374 -9.826 -99.200 -91.000 TRP 37 1.040 10.822 35.035 -0.572 -99.200 -91.000 TRP6 37 1.020 10.923 32.963 0.634 -99.200 -91.000 HIS 44 0.900 -2.199 32.083 1.721 -99.200 -91.000 TYR 45 0.840 2.689 23.127 -1.689 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prvA19 MET 1 HA -0.03 -0.12 0.23 -0.75 4.52 3.84 1prvA19 MET 1 HB2 -0.01 -0.10 0.06 -0.04 2.15 2.05 1prvA19 MET 1 HB3 -0.01 0.01 0.07 -0.04 2.03 2.06 1prvA19 MET 1 HG2 -0.01 0.01 -0.00 -0.04 2.63 2.58 1prvA19 MET 1 HG3 -0.03 0.03 0.03 -0.04 2.56 2.55 1prvA19 MET 1 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 1prvA19 ALA 2 H -0.05 -0.01 0.12 -0.55 8.40 7.92 1prvA19 ALA 2 HA -0.22 -0.14 0.38 -0.75 4.34 3.61 1prvA19 ALA 2 HB3 -0.36 0.09 0.04 -0.04 1.41 1.15 1prvA19 THR 3 H -2.93 0.15 0.10 -0.55 8.28 5.05 1prvA19 THR 3 HA -0.43 0.08 0.35 -0.75 4.39 3.64 1prvA19 THR 3 HB -0.24 0.17 -0.46 -0.04 4.32 3.75 1prvA19 THR 3 HG23 -0.05 -0.01 -0.10 -0.04 1.22 1.03 1prvA19 ILE 4 H -0.12 0.09 -0.99 -0.55 8.25 6.68 1prvA19 ILE 4 HA 0.05 0.22 0.79 -0.75 4.18 4.48 1prvA19 ILE 4 HB -0.03 0.11 -0.03 -0.04 1.89 1.91 1prvA19 ILE 4 HG12 -0.04 -0.05 -0.05 -0.04 1.49 1.32 1prvA19 ILE 4 HG13 -0.02 0.11 -0.42 -0.04 1.21 0.84 1prvA19 ILE 4 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 1prvA19 ILE 4 HD13 -0.02 0.04 -0.09 -0.04 0.88 0.77 1prvA19 LYS 5 H 0.05 0.07 -0.05 -0.55 8.42 7.94 1prvA19 LYS 5 HA 0.05 0.10 0.32 -0.75 4.32 4.04 1prvA19 LYS 5 HB2 0.06 0.08 0.13 -0.04 1.87 2.09 1prvA19 LYS 5 HB3 0.18 -0.12 0.15 -0.04 1.79 1.96 1prvA19 LYS 5 HG2 0.10 0.03 -0.33 -0.04 1.46 1.21 1prvA19 LYS 5 HG3 0.05 0.04 -0.03 -0.04 1.46 1.48 1prvA19 LYS 5 HD2 0.04 0.06 -0.01 -0.04 1.69 1.74 1prvA19 LYS 5 HD3 0.05 0.01 0.03 -0.04 1.68 1.73 1prvA19 LYS 5 HE2 0.08 0.06 0.01 -0.04 2.99 3.11 1prvA19 LYS 5 HE3 0.18 -0.11 0.03 -0.04 2.99 3.05 1prvA19 ASP 6 H 0.42 0.02 -0.20 -0.55 8.40 8.09 1prvA19 ASP 6 HA -0.01 0.17 0.48 -0.75 4.63 4.52 1prvA19 ASP 6 HB2 -0.69 -0.04 -0.05 -0.04 2.71 1.89 1prvA19 ASP 6 HB3 -0.24 0.12 -0.08 -0.04 2.70 2.47 1prvA19 VAL 7 H 0.22 -0.02 -0.38 -0.55 8.24 7.51 1prvA19 VAL 7 HA -0.02 0.10 0.23 -0.75 4.13 3.68 1prvA19 VAL 7 HB 0.13 0.01 -0.08 -0.04 2.12 2.14 1prvA19 VAL 7 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.78 1prvA19 VAL 7 HG23 0.14 0.02 -0.07 -0.04 0.95 0.99 1prvA19 ALA 8 H 0.04 0.49 -0.55 -0.55 8.40 7.84 1prvA19 ALA 8 HA -0.05 0.02 0.09 -0.75 4.34 3.66 1prvA19 ALA 8 HB3 -0.01 -0.01 -0.13 -0.04 1.41 1.21 1prvA19 LYS 9 H -0.01 0.23 -0.15 -0.55 8.42 7.94 1prvA19 LYS 9 HA -0.02 0.29 0.27 -0.75 4.32 4.11 1prvA19 LYS 9 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.91 1prvA19 LYS 9 HB3 -0.02 0.03 -0.04 -0.04 1.79 1.72 1prvA19 LYS 9 HG2 -0.01 0.08 0.03 -0.04 1.46 1.51 1prvA19 LYS 9 HG3 -0.01 -0.07 0.06 -0.04 1.46 1.40 1prvA19 LYS 9 HD2 -0.01 -0.06 0.06 -0.04 1.69 1.64 1prvA19 LYS 9 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.61 1prvA19 LYS 9 HE2 -0.01 -0.09 0.06 -0.04 2.99 2.91 1prvA19 LYS 9 HE3 -0.02 0.04 0.11 -0.04 2.99 3.08 1prvA19 ARG 10 H -0.03 0.45 -0.25 -0.55 8.46 8.07 1prvA19 ARG 10 HA -0.03 0.01 0.30 -0.75 4.34 3.86 1prvA19 ARG 10 HB2 -0.06 -0.03 -0.03 -0.04 1.90 1.75 1prvA19 ARG 10 HB3 -0.04 -0.05 0.01 -0.04 1.80 1.67 1prvA19 ARG 10 HG2 -0.05 -0.07 -0.11 -0.04 1.67 1.40 1prvA19 ARG 10 HG3 -0.04 0.04 -0.24 -0.04 1.67 1.39 1prvA19 ARG 10 HD2 -0.03 0.05 0.07 -0.04 3.22 3.27 1prvA19 ARG 10 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.08 1prvA19 ALA 11 H -0.03 0.48 -0.46 -0.55 8.40 7.85 1prvA19 ALA 11 HA -0.03 0.00 0.45 -0.75 4.34 4.01 1prvA19 ALA 11 HB3 -0.05 -0.02 0.06 -0.04 1.41 1.35 1prvA19 ASN 12 H -0.03 0.44 -0.12 -0.55 8.53 8.26 1prvA19 ASN 12 HA -0.02 0.15 0.33 -0.75 4.76 4.47 1prvA19 ASN 12 HB2 -0.01 -0.07 0.08 -0.04 2.88 2.84 1prvA19 ASN 12 HB3 -0.01 0.19 0.22 -0.04 2.79 3.15 1prvA19 ASN 12 HD21 -0.02 0.36 -0.29 -0.04 7.03 7.04 1prvA19 ASN 12 HD22 -0.02 -0.06 -0.14 -0.04 7.74 7.47 1prvA19 VAL 13 H -0.03 0.05 0.09 -0.55 8.24 7.81 1prvA19 VAL 13 HA -0.02 0.13 0.42 -0.75 4.13 3.91 1prvA19 VAL 13 HB -0.04 -0.17 0.22 -0.04 2.12 2.09 1prvA19 VAL 13 HG13 -0.01 0.00 -0.04 -0.04 0.97 0.87 1prvA19 VAL 13 HG23 0.00 0.03 0.05 -0.04 0.95 0.99 1prvA19 SER 14 H -0.07 0.03 0.11 -0.55 8.46 7.98 1prvA19 SER 14 HA -0.03 0.23 0.37 -0.75 4.49 4.31 1prvA19 SER 14 HB2 -0.03 0.22 -0.28 -0.04 3.95 3.82 1prvA19 SER 14 HB3 -0.04 -0.12 0.02 -0.04 3.93 3.74 1prvA19 THR 15 H -0.04 0.26 0.12 -0.55 8.28 8.06 1prvA19 THR 15 HA -0.07 0.12 0.36 -0.75 4.39 4.05 1prvA19 THR 15 HB -0.05 0.06 0.03 -0.04 4.32 4.32 1prvA19 THR 15 HG23 -0.02 0.04 0.01 -0.04 1.22 1.20 1prvA19 THR 16 H -0.11 0.08 -0.35 -0.55 8.28 7.35 1prvA19 THR 16 HA -0.20 0.09 0.32 -0.75 4.39 3.86 1prvA19 THR 16 HB -0.22 0.10 -0.05 -0.04 4.32 4.11 1prvA19 THR 16 HG23 -0.03 0.02 0.00 -0.04 1.22 1.17 1prvA19 THR 17 H -0.24 0.23 -0.26 -0.55 8.28 7.46 1prvA19 THR 17 HA -0.38 0.05 0.34 -0.75 4.39 3.65 1prvA19 THR 17 HB -0.13 0.15 0.07 -0.04 4.32 4.36 1prvA19 THR 17 HG23 -0.07 0.01 -0.02 -0.04 1.22 1.10 1prvA19 VAL 18 H -0.20 0.28 -0.36 -0.55 8.24 7.41 1prvA19 VAL 18 HA -0.27 0.09 0.57 -0.75 4.13 3.77 1prvA19 VAL 18 HB -0.12 0.07 0.12 -0.04 2.12 2.15 1prvA19 VAL 18 HG13 -0.18 0.01 -0.08 -0.04 0.97 0.68 1prvA19 VAL 18 HG23 -0.11 0.00 -0.06 -0.04 0.95 0.74 1prvA19 SER 19 H -0.17 0.54 0.05 -0.55 8.46 8.33 1prvA19 SER 19 HA -0.04 0.02 0.30 -0.75 4.49 4.02 1prvA19 SER 19 HB2 -0.08 0.07 0.06 -0.04 3.95 3.96 1prvA19 SER 19 HB3 -0.00 0.00 -0.01 -0.04 3.93 3.88 1prvA19 HIS 20 H -0.18 0.50 -0.51 -0.55 8.41 7.68 1prvA19 HIS 20 HA -0.03 0.12 -0.02 -0.75 4.63 3.94 1prvA19 HIS 20 HB2 -0.08 0.18 0.06 -0.04 3.26 3.37 1prvA19 HIS 20 HB3 -0.05 -0.03 -0.09 -0.04 3.20 2.99 1prvA19 HIS 20 HD2 -0.02 -0.06 -0.10 -0.04 6.97 6.74 1prvA19 HIS 20 HE1 -0.02 -0.07 -0.11 -0.04 7.75 7.51 1prvA19 VAL 21 H -0.06 0.32 -0.12 -0.55 8.24 7.83 1prvA19 VAL 21 HA 0.00 -0.01 0.30 -0.75 4.13 3.67 1prvA19 VAL 21 HB -0.57 0.08 0.08 -0.04 2.12 1.67 1prvA19 VAL 21 HG13 -0.13 0.01 0.06 -0.04 0.97 0.86 1prvA19 VAL 21 HG23 -0.22 0.04 0.05 -0.04 0.95 0.79 1prvA19 ILE 22 H -0.05 0.31 -0.53 -0.55 8.25 7.44 1prvA19 ILE 22 HA 0.21 0.03 0.41 -0.75 4.18 4.08 1prvA19 ILE 22 HB 0.02 0.05 0.10 -0.04 1.89 2.02 1prvA19 ILE 22 HG12 -0.12 0.11 -0.04 -0.04 1.49 1.40 1prvA19 ILE 22 HG13 -0.02 -0.10 -0.17 -0.04 1.21 0.89 1prvA19 ILE 22 HG23 0.09 -0.01 -0.11 -0.04 0.93 0.85 1prvA19 ILE 22 HD13 0.24 -0.01 -0.04 -0.04 0.88 1.03 1prvA19 ASN 23 H 0.05 0.49 -0.01 -0.55 8.53 8.51 1prvA19 ASN 23 HA 0.05 0.07 0.46 -0.75 4.76 4.59 1prvA19 ASN 23 HB2 0.04 -0.05 0.19 -0.04 2.88 3.02 1prvA19 ASN 23 HB3 0.05 0.12 -0.27 -0.04 2.79 2.66 1prvA19 ASN 23 HD21 0.03 -0.04 -0.03 -0.04 7.03 6.94 1prvA19 ASN 23 HD22 0.03 -0.01 0.05 -0.04 7.74 7.76 1prvA19 LYS 24 H 0.05 0.71 0.23 -0.55 8.42 8.86 1prvA19 LYS 24 HA 0.02 0.06 0.56 -0.75 4.32 4.20 1prvA19 LYS 24 HB2 0.06 0.04 -0.38 -0.04 1.87 1.55 1prvA19 LYS 24 HB3 0.14 -0.06 -0.07 -0.04 1.79 1.77 1prvA19 LYS 24 HG2 0.06 -0.06 -0.00 -0.04 1.46 1.42 1prvA19 LYS 24 HG3 0.01 -0.04 0.07 -0.04 1.46 1.46 1prvA19 LYS 24 HD2 0.02 0.11 0.19 -0.04 1.69 1.97 1prvA19 LYS 24 HD3 0.03 -0.00 0.01 -0.04 1.68 1.68 1prvA19 LYS 24 HE2 0.02 -0.04 0.00 -0.04 2.99 2.93 1prvA19 LYS 24 HE3 0.01 -0.04 0.01 -0.04 2.99 2.94 1prvA19 THR 25 H 0.02 0.13 0.11 -0.55 8.28 7.99 1prvA19 THR 25 HA -0.05 -0.01 0.38 -0.75 4.39 3.95 1prvA19 THR 25 HB 0.02 0.10 -0.24 -0.04 4.32 4.16 1prvA19 THR 25 HG23 0.00 0.04 -0.01 -0.04 1.22 1.21 1prvA19 ARG 26 H -0.02 -0.01 -0.11 -0.55 8.46 7.77 1prvA19 ARG 26 HA 0.01 0.02 0.23 -0.75 4.34 3.84 1prvA19 ARG 26 HB2 -0.06 0.23 -0.38 -0.04 1.90 1.65 1prvA19 ARG 26 HB3 0.03 -0.16 0.14 -0.04 1.80 1.76 1prvA19 ARG 26 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.60 1prvA19 ARG 26 HG3 -0.02 -0.06 -0.18 -0.04 1.67 1.37 1prvA19 ARG 26 HD2 -0.04 -0.01 -0.08 -0.04 3.22 3.05 1prvA19 ARG 26 HD3 -0.02 -0.02 -0.07 -0.04 3.22 3.07 1prvA19 PHE 27 H 0.15 0.10 0.11 -0.55 8.34 8.15 1prvA19 PHE 27 HA -0.01 0.09 0.56 -0.75 4.62 4.50 1prvA19 PHE 27 HB2 -0.01 -0.03 0.13 -0.04 3.15 3.19 1prvA19 PHE 27 HB3 -0.02 0.00 0.21 -0.04 3.06 3.21 1prvA19 PHE 27 HD2 -0.01 -0.01 -0.20 -0.04 7.28 7.02 1prvA19 PHE 27 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.26 1prvA19 PHE 27 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 1prvA19 VAL 28 H -0.06 0.38 0.26 -0.55 8.24 8.27 1prvA19 VAL 28 HA 0.13 0.08 0.65 -0.75 4.13 4.23 1prvA19 VAL 28 HB 0.02 -0.15 0.12 -0.04 2.12 2.07 1prvA19 VAL 28 HG13 0.00 0.02 -0.19 -0.04 0.97 0.76 1prvA19 VAL 28 HG23 -0.02 0.06 -0.14 -0.04 0.95 0.81 1prvA19 ALA 29 H 0.05 0.10 0.16 -0.55 8.40 8.17 1prvA19 ALA 29 HA 0.01 0.19 0.54 -0.75 4.34 4.32 1prvA19 ALA 29 HB3 0.03 0.01 0.16 -0.04 1.41 1.58 1prvA19 GLU 30 H 0.01 0.21 0.19 -0.55 8.60 8.47 1prvA19 GLU 30 HA 0.02 0.14 0.45 -0.75 4.29 4.14 1prvA19 GLU 30 HB2 0.02 0.01 0.11 -0.04 2.09 2.18 1prvA19 GLU 30 HB3 0.03 0.02 0.09 -0.04 1.99 2.10 1prvA19 GLU 30 HG2 -0.00 -0.02 0.12 -0.04 2.34 2.39 1prvA19 GLU 30 HG3 0.01 0.06 0.06 -0.04 2.34 2.43 1prvA19 GLU 31 H 0.02 0.02 -0.41 -0.55 8.60 7.68 1prvA19 GLU 31 HA 0.02 0.09 0.34 -0.75 4.29 3.98 1prvA19 GLU 31 HB2 0.02 -0.06 0.06 -0.04 2.09 2.07 1prvA19 GLU 31 HB3 0.01 0.10 -0.01 -0.04 1.99 2.05 1prvA19 GLU 31 HG2 0.01 0.07 0.04 -0.04 2.34 2.42 1prvA19 GLU 31 HG3 0.02 -0.12 0.06 -0.04 2.34 2.26 1prvA19 THR 32 H 0.01 0.20 -0.19 -0.55 8.28 7.75 1prvA19 THR 32 HA -0.01 0.08 0.40 -0.75 4.39 4.10 1prvA19 THR 32 HB 0.00 0.05 -0.01 -0.04 4.32 4.32 1prvA19 THR 32 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 1prvA19 ARG 33 H 0.01 0.16 -0.26 -0.55 8.46 7.82 1prvA19 ARG 33 HA -0.07 0.06 0.41 -0.75 4.34 3.98 1prvA19 ARG 33 HB2 0.06 0.00 0.18 -0.04 1.90 2.11 1prvA19 ARG 33 HB3 0.15 0.03 0.04 -0.04 1.80 1.97 1prvA19 ARG 33 HG2 0.02 -0.00 0.00 -0.04 1.67 1.65 1prvA19 ARG 33 HG3 0.01 0.06 0.01 -0.04 1.67 1.72 1prvA19 ARG 33 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.15 1prvA19 ARG 33 HD3 0.08 0.03 0.01 -0.04 3.22 3.30 1prvA19 ASN 34 H 0.05 0.72 0.04 -0.55 8.53 8.80 1prvA19 ASN 34 HA 0.19 0.04 0.42 -0.75 4.76 4.66 1prvA19 ASN 34 HB2 0.08 -0.01 0.07 -0.04 2.88 2.97 1prvA19 ASN 34 HB3 0.07 0.03 0.11 -0.04 2.79 2.96 1prvA19 ASN 34 HD21 0.03 0.26 0.06 -0.04 7.03 7.34 1prvA19 ASN 34 HD22 0.02 -0.06 0.03 -0.04 7.74 7.69 1prvA19 ALA 35 H 0.01 0.47 -0.21 -0.55 8.40 8.13 1prvA19 ALA 35 HA 0.01 0.00 0.39 -0.75 4.34 3.99 1prvA19 ALA 35 HB3 -0.01 0.02 0.12 -0.04 1.41 1.49 1prvA19 VAL 36 H -0.10 0.49 -0.14 -0.55 8.24 7.93 1prvA19 VAL 36 HA -0.12 0.02 0.38 -0.75 4.13 3.64 1prvA19 VAL 36 HB -0.47 0.13 0.22 -0.04 2.12 1.96 1prvA19 VAL 36 HG13 -0.58 -0.02 -0.09 -0.04 0.97 0.25 1prvA19 VAL 36 HG23 -0.18 0.03 0.06 -0.04 0.95 0.82 1prvA19 TRP 37 H -0.16 0.44 -0.04 -0.55 7.97 7.67 1prvA19 TRP 37 HA -0.00 0.01 0.38 -0.75 4.62 4.25 1prvA19 TRP 37 HB2 -0.00 0.07 0.14 -0.04 3.23 3.39 1prvA19 TRP 37 HB3 -0.01 -0.02 0.02 -0.04 3.23 3.18 1prvA19 TRP 37 HD1 -0.00 -0.01 -0.03 -0.04 7.22 7.13 1prvA19 TRP 37 HE1 0.00 0.02 0.00 -0.04 10.20 10.18 1prvA19 TRP 37 HE3 0.00 -0.04 0.01 -0.04 7.59 7.52 1prvA19 TRP 37 HZ2 0.00 0.11 -0.10 -0.04 7.44 7.41 1prvA19 TRP 37 HZ3 0.00 -0.01 -0.03 -0.04 7.13 7.05 1prvA19 TRP 37 HH2 0.00 0.00 -0.05 -0.04 7.19 7.11 1prvA19 ALA 38 H 0.15 0.61 -0.24 -0.55 8.40 8.37 1prvA19 ALA 38 HA 0.07 -0.01 0.41 -0.75 4.34 4.06 1prvA19 ALA 38 HB3 0.05 0.01 0.11 -0.04 1.41 1.54 1prvA19 ALA 39 H 0.02 0.68 -0.04 -0.55 8.40 8.52 1prvA19 ALA 39 HA -0.01 -0.00 0.40 -0.75 4.34 3.97 1prvA19 ALA 39 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1prvA19 ILE 40 H 0.05 0.64 -0.09 -0.55 8.25 8.30 1prvA19 ILE 40 HA 0.08 -0.08 0.35 -0.75 4.18 3.78 1prvA19 ILE 40 HB 0.23 0.12 0.16 -0.04 1.89 2.36 1prvA19 ILE 40 HG12 0.09 -0.03 0.05 -0.04 1.49 1.56 1prvA19 ILE 40 HG13 0.01 0.06 0.07 -0.04 1.21 1.31 1prvA19 ILE 40 HG23 0.19 -0.02 -0.11 -0.04 0.93 0.95 1prvA19 ILE 40 HD13 -0.04 -0.03 -0.11 -0.04 0.88 0.65 1prvA19 LYS 41 H 0.06 0.58 -0.15 -0.55 8.42 8.35 1prvA19 LYS 41 HA -0.11 0.05 0.49 -0.75 4.32 3.99 1prvA19 LYS 41 HB2 0.03 -0.01 0.11 -0.04 1.87 1.96 1prvA19 LYS 41 HB3 -0.02 0.07 0.13 -0.04 1.79 1.93 1prvA19 LYS 41 HG2 -0.11 0.03 -0.15 -0.04 1.46 1.18 1prvA19 LYS 41 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 1prvA19 LYS 41 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 1prvA19 LYS 41 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.61 1prvA19 LYS 41 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 1prvA19 LYS 41 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.99 1prvA19 GLU 42 H -0.08 0.66 0.00 -0.55 8.60 8.63 1prvA19 GLU 42 HA -0.14 -0.00 0.38 -0.75 4.29 3.77 1prvA19 GLU 42 HB2 -0.03 0.02 0.13 -0.04 2.09 2.17 1prvA19 GLU 42 HB3 -0.04 0.00 0.18 -0.04 1.99 2.09 1prvA19 GLU 42 HG2 -0.01 0.01 -0.22 -0.04 2.34 2.08 1prvA19 GLU 42 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.29 1prvA19 LEU 43 H -0.08 0.56 -0.13 -0.55 8.37 8.18 1prvA19 LEU 43 HA 0.02 0.11 0.52 -0.75 4.35 4.25 1prvA19 LEU 43 HB2 -0.02 0.00 0.06 -0.04 1.64 1.64 1prvA19 LEU 43 HB3 -0.03 -0.12 0.07 -0.04 1.64 1.51 1prvA19 LEU 43 HG -0.03 0.05 0.05 -0.04 1.64 1.67 1prvA19 LEU 43 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.77 1prvA19 LEU 43 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 1prvA19 HIS 44 H -0.19 0.22 -0.46 -0.55 8.41 7.43 1prvA19 HIS 44 HA 0.09 0.04 0.35 -0.75 4.63 4.35 1prvA19 HIS 44 HB2 0.04 0.15 -0.06 -0.04 3.26 3.35 1prvA19 HIS 44 HB3 0.06 -0.09 0.17 -0.04 3.20 3.29 1prvA19 HIS 44 HD2 0.02 0.03 -0.21 -0.04 6.97 6.76 1prvA19 HIS 44 HE1 0.02 -0.14 0.02 -0.04 7.75 7.61 1prvA19 TYR 45 H 0.11 0.08 -0.41 -0.55 8.29 7.52 1prvA19 TYR 45 HA 0.03 -0.12 0.21 -0.75 4.56 3.92 1prvA19 TYR 45 HB2 0.04 0.02 -0.06 -0.04 3.06 3.03 1prvA19 TYR 45 HB3 0.05 0.19 0.21 -0.04 2.98 3.39 1prvA19 TYR 45 HD2 0.02 0.22 -0.04 -0.04 7.15 7.31 1prvA19 TYR 45 HE2 0.00 -0.06 -0.19 -0.04 6.85 6.56 1prvA19 SER 46 H -0.12 0.05 -0.09 -0.55 8.46 7.75 1prvA19 SER 46 HA 0.03 0.24 0.82 -0.75 4.49 4.83 1prvA19 SER 46 HB2 0.04 0.25 -0.01 -0.04 3.95 4.19 1prvA19 SER 46 HB3 -0.02 -0.11 0.15 -0.04 3.93 3.91 1prvA19 PRO 47 HA -0.12 0.05 0.36 -0.51 4.44 4.22 1prvA19 PRO 47 HB2 0.02 -0.14 0.01 -0.04 2.28 2.13 1prvA19 PRO 47 HB3 0.05 -0.02 0.07 -0.04 2.02 2.08 1prvA19 PRO 47 HG2 0.06 0.07 -0.02 -0.04 2.03 2.10 1prvA19 PRO 47 HG3 0.16 0.03 0.02 -0.04 2.03 2.20 1prvA19 PRO 47 HD2 0.05 0.19 0.13 -0.04 3.68 4.01 1prvA19 PRO 47 HD3 0.13 0.37 0.03 -0.04 3.65 4.14 1prvA19 SER 48 H -0.02 0.10 0.11 -0.55 8.46 8.11 1prvA19 SER 48 HA -0.02 0.13 0.37 -0.75 4.49 4.22 1prvA19 SER 48 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.94 1prvA19 SER 48 HB3 -0.01 0.04 0.07 -0.04 3.93 4.00 1prvA19 ALA 49 H 0.01 0.04 -0.37 -0.55 8.40 7.53 1prvA19 ALA 49 HA 0.01 0.09 0.50 -0.75 4.34 4.18 1prvA19 ALA 49 HB3 0.01 -0.01 0.09 -0.04 1.41 1.47 1prvA19 VAL 50 H 0.00 0.61 -0.16 -0.55 8.24 8.14 1prvA19 VAL 50 HA 0.01 0.13 0.30 -0.75 4.13 3.81 1prvA19 VAL 50 HB 0.00 -0.07 0.07 -0.04 2.12 2.09 1prvA19 VAL 50 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 1prvA19 VAL 50 HG23 -0.00 0.04 -0.02 -0.04 0.95 0.93 1prvA19 ALA 51 H 0.00 0.04 -0.20 -0.55 8.40 7.69 1prvA19 ALA 51 HA 0.00 0.11 0.33 -0.75 4.34 4.03 1prvA19 ALA 51 HB3 0.00 -0.01 -0.01 -0.04 1.41 1.34 1prvA19 ARG 52 H 0.01 0.18 -0.60 -0.55 8.46 7.50 1prvA19 ARG 52 HA 0.01 -0.02 0.29 -0.75 4.34 3.87 1prvA19 ARG 52 HB2 0.01 0.18 -0.10 -0.04 1.90 1.95 1prvA19 ARG 52 HB3 0.01 -0.07 0.19 -0.04 1.80 1.89 1prvA19 ARG 52 HG2 0.02 -0.08 0.05 -0.04 1.67 1.62 1prvA19 ARG 52 HG3 0.02 0.18 -0.13 -0.04 1.67 1.69 1prvA19 ARG 52 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 1prvA19 ARG 52 HD3 0.01 0.05 -0.03 -0.04 3.22 3.21 1prvA19 SER 53 H 0.01 -0.01 -0.18 -0.55 8.46 7.72 1prvA19 SER 53 HA 0.01 0.17 0.55 -0.75 4.49 4.47 1prvA19 SER 53 HB2 0.00 -0.08 -0.08 -0.04 3.95 3.76 1prvA19 SER 53 HB3 0.00 -0.03 0.12 -0.04 3.93 3.99 1prvA19 LEU 54 H 0.01 0.19 0.02 -0.55 8.37 8.04 1prvA19 LEU 54 HA 0.01 0.18 0.86 -0.75 4.35 4.64 1prvA19 LEU 54 HB2 0.01 -0.07 0.02 -0.04 1.64 1.56 1prvA19 LEU 54 HB3 0.01 0.11 -0.02 -0.04 1.64 1.70 1prvA19 LEU 54 HG 0.00 0.20 -0.22 -0.04 1.64 1.58 1prvA19 LEU 54 HD13 0.01 -0.09 -0.14 -0.04 0.93 0.67 1prvA19 LEU 54 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 1prvA19 LYS 55 H 0.01 0.15 0.11 -0.55 8.42 8.14 1prvA19 LYS 55 HA 0.01 0.07 0.56 -0.75 4.32 4.21 1prvA19 LYS 55 HB2 0.00 0.01 0.11 -0.04 1.87 1.96 1prvA19 LYS 55 HB3 0.00 0.01 0.01 -0.04 1.79 1.78 1prvA19 LYS 55 HG2 0.00 0.03 -0.04 -0.04 1.46 1.41 1prvA19 LYS 55 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.39 1prvA19 LYS 55 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 1prvA19 LYS 55 HD3 0.00 0.00 -0.01 -0.04 1.68 1.64 1prvA19 LYS 55 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1prvA19 LYS 55 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1prvA19 VAL 56 H 0.01 0.12 0.08 -0.55 8.24 7.90 1prvA19 VAL 56 HA 0.01 0.20 0.57 -0.75 4.13 4.16 1prvA19 VAL 56 HB 0.01 0.03 0.03 -0.04 2.12 2.15 1prvA19 VAL 56 HG13 0.01 -0.00 0.03 -0.04 0.97 0.97 1prvA19 VAL 56 HG23 0.01 0.04 -0.32 -0.04 0.95 0.65