============================================================================= 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 19.625 28.524 -8.310 -99.200 -91.000 PHE 27 1.000 19.319 39.661 -5.145 -99.200 -91.000 TRP 37 1.040 10.805 35.713 -0.975 -99.200 -91.000 TRP6 37 1.020 11.360 33.740 0.268 -99.200 -91.000 HIS 44 0.900 -1.901 27.226 2.716 -99.200 -91.000 TYR 45 0.840 4.651 25.510 -1.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prvA1 MET 1 HA 0.02 -0.03 0.22 -0.75 4.52 3.97 1prvA1 MET 1 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 1prvA1 MET 1 HB3 0.01 -0.05 0.00 -0.04 2.03 1.96 1prvA1 MET 1 HG2 0.00 -0.05 -0.21 -0.04 2.63 2.33 1prvA1 MET 1 HG3 0.00 0.03 0.04 -0.04 2.56 2.60 1prvA1 MET 1 HE3 -0.00 -0.01 -0.05 -0.04 2.10 2.00 1prvA1 ALA 2 H 0.01 0.29 0.15 -0.55 8.40 8.31 1prvA1 ALA 2 HA 0.04 -0.02 0.55 -0.75 4.34 4.16 1prvA1 ALA 2 HB3 0.11 0.03 -0.07 -0.04 1.41 1.44 1prvA1 THR 3 H 0.04 -0.12 0.06 -0.55 8.28 7.72 1prvA1 THR 3 HA -0.24 0.37 0.61 -0.75 4.39 4.38 1prvA1 THR 3 HB -0.10 -0.27 0.09 -0.04 4.32 4.00 1prvA1 THR 3 HG23 -0.14 0.02 -0.02 -0.04 1.22 1.04 1prvA1 ILE 4 H -0.12 -0.11 0.22 -0.55 8.25 7.69 1prvA1 ILE 4 HA -0.47 0.23 0.69 -0.75 4.18 3.87 1prvA1 ILE 4 HB -0.22 0.09 -0.27 -0.04 1.89 1.45 1prvA1 ILE 4 HG12 -0.22 0.16 0.10 -0.04 1.49 1.49 1prvA1 ILE 4 HG13 -0.09 0.01 -0.00 -0.04 1.21 1.08 1prvA1 ILE 4 HG23 -0.06 -0.03 -0.09 -0.04 0.93 0.70 1prvA1 ILE 4 HD13 0.02 -0.03 0.02 -0.04 0.88 0.84 1prvA1 LYS 5 H -0.02 0.09 0.20 -0.55 8.42 8.13 1prvA1 LYS 5 HA 0.01 0.05 0.37 -0.75 4.32 4.00 1prvA1 LYS 5 HB2 -0.01 0.04 0.13 -0.04 1.87 2.00 1prvA1 LYS 5 HB3 0.01 -0.02 0.14 -0.04 1.79 1.88 1prvA1 LYS 5 HG2 0.01 0.07 -0.31 -0.04 1.46 1.19 1prvA1 LYS 5 HG3 0.00 -0.00 0.03 -0.04 1.46 1.45 1prvA1 LYS 5 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1prvA1 LYS 5 HD3 0.00 0.07 -0.03 -0.04 1.68 1.68 1prvA1 LYS 5 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 1prvA1 LYS 5 HE3 -0.01 -0.05 0.03 -0.04 2.99 2.91 1prvA1 ASP 6 H 0.11 -0.06 -0.22 -0.55 8.40 7.69 1prvA1 ASP 6 HA 0.04 0.15 0.30 -0.75 4.63 4.37 1prvA1 ASP 6 HB2 0.18 -0.05 -0.01 -0.04 2.71 2.79 1prvA1 ASP 6 HB3 0.05 0.17 -0.01 -0.04 2.70 2.87 1prvA1 VAL 7 H 0.21 0.12 -0.19 -0.55 8.24 7.83 1prvA1 VAL 7 HA -0.07 0.12 0.35 -0.75 4.13 3.78 1prvA1 VAL 7 HB 0.04 0.03 -0.02 -0.04 2.12 2.13 1prvA1 VAL 7 HG13 -0.11 0.00 -0.14 -0.04 0.97 0.67 1prvA1 VAL 7 HG23 -0.65 0.02 -0.14 -0.04 0.95 0.14 1prvA1 ALA 8 H 0.10 0.39 -0.34 -0.55 8.40 8.00 1prvA1 ALA 8 HA -0.02 -0.02 0.22 -0.75 4.34 3.77 1prvA1 ALA 8 HB3 0.00 -0.04 -0.14 -0.04 1.41 1.18 1prvA1 LYS 9 H 0.01 0.55 -0.26 -0.55 8.42 8.16 1prvA1 LYS 9 HA -0.02 0.16 0.34 -0.75 4.32 4.04 1prvA1 LYS 9 HB2 0.00 0.09 0.10 -0.04 1.87 2.02 1prvA1 LYS 9 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 1prvA1 LYS 9 HG2 -0.01 -0.16 -0.04 -0.04 1.46 1.21 1prvA1 LYS 9 HG3 -0.00 -0.08 0.01 -0.04 1.46 1.34 1prvA1 LYS 9 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.65 1prvA1 LYS 9 HD3 -0.01 0.21 0.10 -0.04 1.68 1.93 1prvA1 LYS 9 HE2 -0.01 -0.08 0.03 -0.04 2.99 2.89 1prvA1 LYS 9 HE3 -0.01 -0.03 0.06 -0.04 2.99 2.97 1prvA1 ARG 10 H -0.01 0.26 -0.18 -0.55 8.46 7.98 1prvA1 ARG 10 HA -0.02 0.07 0.47 -0.75 4.34 4.10 1prvA1 ARG 10 HB2 -0.02 0.08 0.08 -0.04 1.90 1.99 1prvA1 ARG 10 HB3 -0.04 -0.09 0.09 -0.04 1.80 1.72 1prvA1 ARG 10 HG2 -0.04 -0.04 -0.08 -0.04 1.67 1.47 1prvA1 ARG 10 HG3 -0.03 0.02 -0.01 -0.04 1.67 1.62 1prvA1 ARG 10 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 1prvA1 ARG 10 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1prvA1 ALA 11 H -0.04 0.56 -0.03 -0.55 8.40 8.34 1prvA1 ALA 11 HA -0.05 0.06 0.50 -0.75 4.34 4.10 1prvA1 ALA 11 HB3 -0.07 -0.05 0.01 -0.04 1.41 1.26 1prvA1 ASN 12 H -0.05 0.24 -0.19 -0.55 8.53 7.99 1prvA1 ASN 12 HA -0.05 0.18 0.78 -0.75 4.76 4.92 1prvA1 ASN 12 HB2 -0.07 0.09 0.15 -0.04 2.88 3.01 1prvA1 ASN 12 HB3 -0.07 -0.16 0.20 -0.04 2.79 2.73 1prvA1 ASN 12 HD21 -0.09 0.05 -0.08 -0.04 7.03 6.86 1prvA1 ASN 12 HD22 -0.13 0.01 -0.17 -0.04 7.74 7.42 1prvA1 VAL 13 H -0.05 -0.09 0.20 -0.55 8.24 7.75 1prvA1 VAL 13 HA -0.03 0.29 0.84 -0.75 4.13 4.48 1prvA1 VAL 13 HB -0.04 -0.14 0.14 -0.04 2.12 2.04 1prvA1 VAL 13 HG13 -0.02 0.00 -0.03 -0.04 0.97 0.88 1prvA1 VAL 13 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.87 1prvA1 SER 14 H -0.06 0.00 0.22 -0.55 8.46 8.08 1prvA1 SER 14 HA -0.03 0.24 0.46 -0.75 4.49 4.40 1prvA1 SER 14 HB2 -0.03 0.21 -0.24 -0.04 3.95 3.85 1prvA1 SER 14 HB3 -0.05 -0.14 0.01 -0.04 3.93 3.70 1prvA1 THR 15 H -0.04 0.26 0.12 -0.55 8.28 8.07 1prvA1 THR 15 HA -0.06 0.11 0.39 -0.75 4.39 4.07 1prvA1 THR 15 HB -0.04 0.05 0.03 -0.04 4.32 4.32 1prvA1 THR 15 HG23 -0.04 0.02 0.02 -0.04 1.22 1.18 1prvA1 THR 16 H -0.09 0.07 -0.39 -0.55 8.28 7.32 1prvA1 THR 16 HA -0.15 0.10 0.35 -0.75 4.39 3.94 1prvA1 THR 16 HB -0.16 -0.01 0.02 -0.04 4.32 4.13 1prvA1 THR 16 HG23 -0.07 0.03 -0.04 -0.04 1.22 1.10 1prvA1 THR 17 H -0.22 0.21 -0.16 -0.55 8.28 7.57 1prvA1 THR 17 HA -0.53 0.08 0.40 -0.75 4.39 3.60 1prvA1 THR 17 HB -0.14 0.09 0.09 -0.04 4.32 4.32 1prvA1 THR 17 HG23 -0.08 0.02 0.02 -0.04 1.22 1.14 1prvA1 VAL 18 H -0.17 0.16 -0.33 -0.55 8.24 7.35 1prvA1 VAL 18 HA -0.19 0.08 0.43 -0.75 4.13 3.69 1prvA1 VAL 18 HB -0.09 0.09 0.17 -0.04 2.12 2.25 1prvA1 VAL 18 HG13 -0.13 0.00 -0.08 -0.04 0.97 0.72 1prvA1 VAL 18 HG23 -0.09 0.02 -0.03 -0.04 0.95 0.81 1prvA1 SER 19 H -0.13 0.65 -0.02 -0.55 8.46 8.42 1prvA1 SER 19 HA -0.01 0.03 0.40 -0.75 4.49 4.17 1prvA1 SER 19 HB2 0.03 -0.02 0.06 -0.04 3.95 3.98 1prvA1 SER 19 HB3 -0.03 0.03 0.10 -0.04 3.93 3.98 1prvA1 HIS 20 H -0.09 0.40 -0.35 -0.55 8.41 7.82 1prvA1 HIS 20 HA 0.01 -0.06 0.32 -0.75 4.63 4.14 1prvA1 HIS 20 HB2 -0.05 0.25 0.10 -0.04 3.26 3.53 1prvA1 HIS 20 HB3 -0.01 -0.01 -0.00 -0.04 3.20 3.13 1prvA1 HIS 20 HD2 -0.01 -0.09 -0.04 -0.04 6.97 6.79 1prvA1 HIS 20 HE1 -0.01 -0.02 -0.08 -0.04 7.75 7.59 1prvA1 VAL 21 H -0.01 0.38 -0.43 -0.55 8.24 7.62 1prvA1 VAL 21 HA 0.06 -0.00 0.44 -0.75 4.13 3.87 1prvA1 VAL 21 HB -0.28 0.20 0.13 -0.04 2.12 2.13 1prvA1 VAL 21 HG13 -0.19 -0.01 -0.02 -0.04 0.97 0.71 1prvA1 VAL 21 HG23 -0.18 0.02 -0.03 -0.04 0.95 0.72 1prvA1 ILE 22 H 0.02 0.26 -0.10 -0.55 8.25 7.88 1prvA1 ILE 22 HA 0.26 0.08 0.44 -0.75 4.18 4.21 1prvA1 ILE 22 HB 0.08 0.00 0.21 -0.04 1.89 2.14 1prvA1 ILE 22 HG12 0.27 0.01 0.01 -0.04 1.49 1.73 1prvA1 ILE 22 HG13 -0.04 0.11 0.06 -0.04 1.21 1.30 1prvA1 ILE 22 HG23 0.14 0.00 -0.08 -0.04 0.93 0.95 1prvA1 ILE 22 HD13 0.06 -0.02 -0.04 -0.04 0.88 0.84 1prvA1 ASN 23 H 0.09 0.60 0.07 -0.55 8.53 8.75 1prvA1 ASN 23 HA 0.08 0.11 0.44 -0.75 4.76 4.63 1prvA1 ASN 23 HB2 0.05 0.01 0.05 -0.04 2.88 2.96 1prvA1 ASN 23 HB3 0.06 -0.02 0.06 -0.04 2.79 2.85 1prvA1 ASN 23 HD21 0.07 -0.00 -0.07 -0.04 7.03 6.99 1prvA1 ASN 23 HD22 0.15 -0.09 -0.25 -0.04 7.74 7.51 1prvA1 LYS 24 H 0.12 0.14 -0.76 -0.55 8.42 7.36 1prvA1 LYS 24 HA 0.18 0.03 0.25 -0.75 4.32 4.02 1prvA1 LYS 24 HB2 0.07 0.17 -0.07 -0.04 1.87 1.99 1prvA1 LYS 24 HB3 0.09 -0.10 0.17 -0.04 1.79 1.91 1prvA1 LYS 24 HG2 0.23 -0.06 0.04 -0.04 1.46 1.63 1prvA1 LYS 24 HG3 0.16 0.21 -0.29 -0.04 1.46 1.49 1prvA1 LYS 24 HD2 0.04 -0.07 -0.00 -0.04 1.69 1.61 1prvA1 LYS 24 HD3 0.11 -0.04 0.01 -0.04 1.68 1.71 1prvA1 LYS 24 HE2 0.09 0.17 -0.01 -0.04 2.99 3.21 1prvA1 LYS 24 HE3 0.06 0.04 -0.13 -0.04 2.99 2.92 1prvA1 THR 25 H 0.06 0.12 -0.20 -0.55 8.28 7.72 1prvA1 THR 25 HA 0.01 0.19 0.56 -0.75 4.39 4.39 1prvA1 THR 25 HB 0.01 0.03 -0.05 -0.04 4.32 4.27 1prvA1 THR 25 HG23 -0.12 -0.04 -0.06 -0.04 1.22 0.96 1prvA1 ARG 26 H -0.02 0.13 -0.15 -0.55 8.46 7.87 1prvA1 ARG 26 HA -0.02 0.23 0.68 -0.75 4.34 4.47 1prvA1 ARG 26 HB2 -0.38 -0.08 0.07 -0.04 1.90 1.46 1prvA1 ARG 26 HB3 -0.10 -0.01 0.06 -0.04 1.80 1.71 1prvA1 ARG 26 HG2 -0.11 0.07 -0.02 -0.04 1.67 1.58 1prvA1 ARG 26 HG3 -0.22 0.01 -0.48 -0.04 1.67 0.93 1prvA1 ARG 26 HD2 -0.76 -0.06 -0.06 -0.04 3.22 2.29 1prvA1 ARG 26 HD3 -0.17 -0.01 -0.04 -0.04 3.22 2.97 1prvA1 PHE 27 H 0.18 0.27 -0.26 -0.55 8.34 7.98 1prvA1 PHE 27 HA 0.02 -0.03 0.38 -0.75 4.62 4.24 1prvA1 PHE 27 HB2 0.02 0.08 0.08 -0.04 3.15 3.29 1prvA1 PHE 27 HB3 0.01 0.00 0.12 -0.04 3.06 3.16 1prvA1 PHE 27 HD2 0.04 -0.01 -0.01 -0.04 7.28 7.25 1prvA1 PHE 27 HE2 0.05 -0.03 0.02 -0.04 7.38 7.38 1prvA1 PHE 27 HZ 0.05 -0.04 0.02 -0.04 7.32 7.31 1prvA1 VAL 28 H -0.32 0.06 0.23 -0.55 8.24 7.66 1prvA1 VAL 28 HA -0.13 0.19 0.48 -0.75 4.13 3.92 1prvA1 VAL 28 HB -0.23 -0.20 0.03 -0.04 2.12 1.68 1prvA1 VAL 28 HG13 -0.09 0.01 0.08 -0.04 0.97 0.93 1prvA1 VAL 28 HG23 -0.07 0.06 0.06 -0.04 0.95 0.96 1prvA1 ALA 29 H -0.12 0.16 0.12 -0.55 8.40 8.01 1prvA1 ALA 29 HA -0.07 0.23 0.45 -0.75 4.34 4.20 1prvA1 ALA 29 HB3 -0.02 0.03 0.20 -0.04 1.41 1.58 1prvA1 GLU 30 H -0.48 0.68 -0.42 -0.55 8.60 7.83 1prvA1 GLU 30 HA -0.14 0.04 0.32 -0.75 4.29 3.75 1prvA1 GLU 30 HB2 -0.00 0.23 0.07 -0.04 2.09 2.34 1prvA1 GLU 30 HB3 0.03 -0.01 0.05 -0.04 1.99 2.03 1prvA1 GLU 30 HG2 0.17 0.02 0.00 -0.04 2.34 2.50 1prvA1 GLU 30 HG3 0.07 -0.05 -0.31 -0.04 2.34 2.01 1prvA1 GLU 31 H -0.08 0.47 -0.83 -0.55 8.60 7.61 1prvA1 GLU 31 HA -0.03 0.12 0.34 -0.75 4.29 3.96 1prvA1 GLU 31 HB2 -0.06 -0.15 0.07 -0.04 2.09 1.91 1prvA1 GLU 31 HB3 -0.04 0.08 -0.00 -0.04 1.99 1.98 1prvA1 GLU 31 HG2 -0.02 0.03 0.06 -0.04 2.34 2.37 1prvA1 GLU 31 HG3 -0.03 0.21 0.13 -0.04 2.34 2.60 1prvA1 THR 32 H -0.11 0.06 -0.16 -0.55 8.28 7.53 1prvA1 THR 32 HA -0.10 0.14 0.34 -0.75 4.39 4.02 1prvA1 THR 32 HB -0.14 -0.07 0.02 -0.04 4.32 4.10 1prvA1 THR 32 HG23 -0.12 0.03 -0.08 -0.04 1.22 1.01 1prvA1 ARG 33 H -0.16 -0.03 -0.44 -0.55 8.46 7.27 1prvA1 ARG 33 HA -0.27 0.05 0.36 -0.75 4.34 3.73 1prvA1 ARG 33 HB2 -0.12 -0.03 0.09 -0.04 1.90 1.81 1prvA1 ARG 33 HB3 -0.04 0.06 0.13 -0.04 1.80 1.91 1prvA1 ARG 33 HG2 0.34 0.04 -0.21 -0.04 1.67 1.80 1prvA1 ARG 33 HG3 0.33 -0.01 0.00 -0.04 1.67 1.95 1prvA1 ARG 33 HD2 0.28 -0.03 0.04 -0.04 3.22 3.46 1prvA1 ARG 33 HD3 0.40 0.03 -0.01 -0.04 3.22 3.61 1prvA1 ASN 34 H 0.00 0.69 -0.04 -0.55 8.53 8.64 1prvA1 ASN 34 HA 0.20 0.02 0.41 -0.75 4.76 4.64 1prvA1 ASN 34 HB2 0.02 0.12 0.15 -0.04 2.88 3.14 1prvA1 ASN 34 HB3 0.06 -0.02 -0.00 -0.04 2.79 2.79 1prvA1 ASN 34 HD21 0.11 -0.01 0.03 -0.04 7.03 7.12 1prvA1 ASN 34 HD22 0.10 0.00 0.00 -0.04 7.74 7.80 1prvA1 ALA 35 H -0.04 0.59 -0.10 -0.55 8.40 8.30 1prvA1 ALA 35 HA -0.02 0.01 0.37 -0.75 4.34 3.95 1prvA1 ALA 35 HB3 -0.06 0.02 0.09 -0.04 1.41 1.42 1prvA1 VAL 36 H -0.18 0.64 -0.21 -0.55 8.24 7.94 1prvA1 VAL 36 HA -0.17 -0.01 0.40 -0.75 4.13 3.60 1prvA1 VAL 36 HB -0.59 0.16 0.22 -0.04 2.12 1.87 1prvA1 VAL 36 HG13 -0.67 -0.02 -0.11 -0.04 0.97 0.13 1prvA1 VAL 36 HG23 -0.24 -0.02 -0.02 -0.04 0.95 0.63 1prvA1 TRP 37 H -0.28 0.56 0.03 -0.55 7.97 7.73 1prvA1 TRP 37 HA 0.01 -0.00 0.37 -0.75 4.62 4.25 1prvA1 TRP 37 HB2 0.01 0.07 0.14 -0.04 3.23 3.41 1prvA1 TRP 37 HB3 0.01 -0.02 0.04 -0.04 3.23 3.23 1prvA1 TRP 37 HD1 0.02 -0.05 -0.12 -0.04 7.22 7.04 1prvA1 TRP 37 HE1 0.05 -0.03 -0.02 -0.04 10.20 10.16 1prvA1 TRP 37 HE3 0.03 -0.01 -0.00 -0.04 7.59 7.57 1prvA1 TRP 37 HZ2 0.05 0.06 -0.07 -0.04 7.44 7.44 1prvA1 TRP 37 HZ3 0.05 -0.00 -0.03 -0.04 7.13 7.10 1prvA1 TRP 37 HH2 0.04 -0.00 -0.03 -0.04 7.19 7.15 1prvA1 ALA 38 H 0.13 0.60 -0.26 -0.55 8.40 8.32 1prvA1 ALA 38 HA 0.09 0.02 0.44 -0.75 4.34 4.14 1prvA1 ALA 38 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 1prvA1 ALA 39 H -0.01 0.70 0.01 -0.55 8.40 8.55 1prvA1 ALA 39 HA -0.04 -0.01 0.39 -0.75 4.34 3.93 1prvA1 ALA 39 HB3 -0.07 0.01 0.12 -0.04 1.41 1.43 1prvA1 ILE 40 H -0.01 0.67 -0.19 -0.55 8.25 8.16 1prvA1 ILE 40 HA -0.33 -0.07 0.32 -0.75 4.18 3.34 1prvA1 ILE 40 HB 0.18 0.16 0.13 -0.04 1.89 2.33 1prvA1 ILE 40 HG12 0.18 -0.07 -0.00 -0.04 1.49 1.56 1prvA1 ILE 40 HG13 -0.03 0.03 0.02 -0.04 1.21 1.20 1prvA1 ILE 40 HG23 0.23 -0.02 -0.14 -0.04 0.93 0.95 1prvA1 ILE 40 HD13 0.13 -0.03 -0.15 -0.04 0.88 0.79 1prvA1 LYS 41 H 0.06 0.41 -0.26 -0.55 8.42 8.07 1prvA1 LYS 41 HA 0.08 0.03 0.51 -0.75 4.32 4.18 1prvA1 LYS 41 HB2 0.06 0.10 0.15 -0.04 1.87 2.14 1prvA1 LYS 41 HB3 0.05 -0.03 0.03 -0.04 1.79 1.80 1prvA1 LYS 41 HG2 0.09 -0.04 0.01 -0.04 1.46 1.48 1prvA1 LYS 41 HG3 0.12 0.08 0.07 -0.04 1.46 1.69 1prvA1 LYS 41 HD2 0.06 -0.04 0.01 -0.04 1.69 1.69 1prvA1 LYS 41 HD3 0.06 -0.00 0.02 -0.04 1.68 1.71 1prvA1 LYS 41 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1prvA1 LYS 41 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 1prvA1 GLU 42 H 0.00 0.53 -0.03 -0.55 8.60 8.56 1prvA1 GLU 42 HA 0.01 0.01 0.36 -0.75 4.29 3.91 1prvA1 GLU 42 HB2 -0.00 0.04 0.06 -0.04 2.09 2.14 1prvA1 GLU 42 HB3 -0.03 -0.05 0.17 -0.04 1.99 2.04 1prvA1 GLU 42 HG2 -0.01 0.04 -0.21 -0.04 2.34 2.12 1prvA1 GLU 42 HG3 -0.00 -0.03 0.01 -0.04 2.34 2.27 1prvA1 LEU 43 H -0.08 0.57 -0.02 -0.55 8.37 8.30 1prvA1 LEU 43 HA -0.02 0.03 0.45 -0.75 4.35 4.06 1prvA1 LEU 43 HB2 -0.23 0.09 0.03 -0.04 1.64 1.49 1prvA1 LEU 43 HB3 -0.15 -0.03 -0.15 -0.04 1.64 1.27 1prvA1 LEU 43 HG -0.10 -0.11 -0.09 -0.04 1.64 1.31 1prvA1 LEU 43 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.84 1prvA1 LEU 43 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.76 1prvA1 HIS 44 H -0.09 0.23 -0.34 -0.55 8.41 7.67 1prvA1 HIS 44 HA -0.00 0.02 0.41 -0.75 4.63 4.31 1prvA1 HIS 44 HB2 0.01 0.08 0.02 -0.04 3.26 3.33 1prvA1 HIS 44 HB3 -0.00 0.20 -0.27 -0.04 3.20 3.09 1prvA1 HIS 44 HD2 0.03 0.04 0.03 -0.04 6.97 7.03 1prvA1 HIS 44 HE1 0.04 0.17 0.07 -0.04 7.75 8.00 1prvA1 TYR 45 H 0.09 0.15 -0.01 -0.55 8.29 7.97 1prvA1 TYR 45 HA -0.36 0.18 0.39 -0.75 4.56 4.02 1prvA1 TYR 45 HB2 -0.09 -0.17 -0.29 -0.04 3.06 2.47 1prvA1 TYR 45 HB3 -0.09 0.15 -0.37 -0.04 2.98 2.63 1prvA1 TYR 45 HD2 -0.04 -0.10 -0.25 -0.04 7.15 6.71 1prvA1 TYR 45 HE2 -0.00 -0.07 -0.05 -0.04 6.85 6.69 1prvA1 SER 46 H -0.33 0.15 -0.03 -0.55 8.46 7.71 1prvA1 SER 46 HA 0.03 0.04 0.36 -0.75 4.49 4.17 1prvA1 SER 46 HB2 0.10 0.00 0.07 -0.04 3.95 4.09 1prvA1 SER 46 HB3 0.04 -0.10 -0.14 -0.04 3.93 3.70 1prvA1 PRO 47 HA -0.09 0.09 0.45 -0.51 4.44 4.38 1prvA1 PRO 47 HB2 -0.05 -0.02 0.00 -0.04 2.28 2.17 1prvA1 PRO 47 HB3 -0.12 -0.03 0.15 -0.04 2.02 1.98 1prvA1 PRO 47 HG2 -0.04 0.00 0.10 -0.04 2.03 2.05 1prvA1 PRO 47 HG3 -0.12 0.02 0.12 -0.04 2.03 2.00 1prvA1 PRO 47 HD2 -0.01 0.09 0.24 -0.04 3.68 3.96 1prvA1 PRO 47 HD3 -0.11 0.24 0.27 -0.04 3.65 4.01 1prvA1 SER 48 H -0.01 0.23 -0.27 -0.55 8.46 7.87 1prvA1 SER 48 HA -0.00 0.07 0.61 -0.75 4.49 4.41 1prvA1 SER 48 HB2 0.00 -0.00 -0.01 -0.04 3.95 3.90 1prvA1 SER 48 HB3 0.00 -0.03 0.02 -0.04 3.93 3.88 1prvA1 ALA 49 H 0.02 0.09 0.06 -0.55 8.40 8.02 1prvA1 ALA 49 HA 0.03 -0.09 0.41 -0.75 4.34 3.93 1prvA1 ALA 49 HB3 0.02 0.06 0.12 -0.04 1.41 1.58 1prvA1 VAL 50 H 0.05 0.06 0.08 -0.55 8.24 7.88 1prvA1 VAL 50 HA 0.15 0.13 0.31 -0.75 4.13 3.98 1prvA1 VAL 50 HB 0.08 0.00 0.07 -0.04 2.12 2.23 1prvA1 VAL 50 HG13 0.05 -0.02 -0.03 -0.04 0.97 0.92 1prvA1 VAL 50 HG23 0.21 0.02 -0.01 -0.04 0.95 1.12 1prvA1 ALA 51 H 0.05 -0.08 -0.21 -0.55 8.40 7.61 1prvA1 ALA 51 HA 0.02 0.07 0.38 -0.75 4.34 4.06 1prvA1 ALA 51 HB3 0.02 -0.03 0.04 -0.04 1.41 1.40 1prvA1 ARG 52 H 0.04 0.05 -0.11 -0.55 8.46 7.88 1prvA1 ARG 52 HA 0.05 0.19 0.40 -0.75 4.34 4.23 1prvA1 ARG 52 HB2 0.02 0.06 -0.38 -0.04 1.90 1.56 1prvA1 ARG 52 HB3 0.02 -0.09 -0.00 -0.04 1.80 1.68 1prvA1 ARG 52 HG2 0.02 0.01 0.13 -0.04 1.67 1.79 1prvA1 ARG 52 HG3 0.02 0.12 0.12 -0.04 1.67 1.89 1prvA1 ARG 52 HD2 0.01 0.01 -0.02 -0.04 3.22 3.17 1prvA1 ARG 52 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 1prvA1 SER 53 H 0.02 0.17 0.02 -0.55 8.46 8.12 1prvA1 SER 53 HA 0.02 0.03 0.52 -0.75 4.49 4.31 1prvA1 SER 53 HB2 0.02 -0.01 0.02 -0.04 3.95 3.94 1prvA1 SER 53 HB3 0.03 0.27 0.00 -0.04 3.93 4.19 1prvA1 LEU 54 H 0.01 0.29 0.13 -0.55 8.37 8.26 1prvA1 LEU 54 HA 0.00 0.13 0.57 -0.75 4.35 4.30 1prvA1 LEU 54 HB2 0.00 -0.04 0.08 -0.04 1.64 1.64 1prvA1 LEU 54 HB3 0.00 0.13 -0.09 -0.04 1.64 1.64 1prvA1 LEU 54 HG 0.01 -0.02 -0.06 -0.04 1.64 1.53 1prvA1 LEU 54 HD13 0.00 0.00 -0.11 -0.04 0.93 0.79 1prvA1 LEU 54 HD23 0.01 -0.03 -0.18 -0.04 0.89 0.64 1prvA1 LYS 55 H 0.00 0.11 0.13 -0.55 8.42 8.11 1prvA1 LYS 55 HA 0.00 0.04 0.31 -0.75 4.32 3.93 1prvA1 LYS 55 HB2 0.00 -0.01 -0.20 -0.04 1.87 1.62 1prvA1 LYS 55 HB3 0.00 0.09 0.14 -0.04 1.79 1.99 1prvA1 LYS 55 HG2 0.00 0.04 0.06 -0.04 1.46 1.52 1prvA1 LYS 55 HG3 0.00 -0.02 0.13 -0.04 1.46 1.53 1prvA1 LYS 55 HD2 -0.00 0.01 0.06 -0.04 1.69 1.72 1prvA1 LYS 55 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1prvA1 LYS 55 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1prvA1 LYS 55 HE3 0.00 0.01 0.02 -0.04 2.99 2.97 1prvA1 VAL 56 H 0.00 0.06 0.09 -0.55 8.24 7.85 1prvA1 VAL 56 HA 0.00 0.22 0.49 -0.75 4.13 4.09 1prvA1 VAL 56 HB 0.00 0.02 0.05 -0.04 2.12 2.15 1prvA1 VAL 56 HG13 0.00 0.00 -0.22 -0.04 0.97 0.71 1prvA1 VAL 56 HG23 0.00 -0.01 -0.00 -0.04 0.95 0.90