============================================================================= 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 20.179 28.192 -7.854 -99.200 -91.000 PHE 27 1.000 23.516 39.384 -8.881 -99.200 -91.000 TRP 37 1.040 11.178 35.890 -1.415 -99.200 -91.000 TRP6 37 1.020 11.772 34.139 0.112 -99.200 -91.000 HIS 44 0.900 -2.551 25.550 -1.073 -99.200 -91.000 TYR 45 0.840 7.217 25.752 1.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prvA12 MET 1 HA 0.05 0.03 0.19 -0.75 4.52 4.04 1prvA12 MET 1 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 1prvA12 MET 1 HB3 0.03 0.09 0.07 -0.04 2.03 2.17 1prvA12 MET 1 HG2 0.02 -0.05 0.12 -0.04 2.63 2.68 1prvA12 MET 1 HG3 0.02 -0.08 0.11 -0.04 2.56 2.57 1prvA12 MET 1 HE3 0.01 0.01 0.03 -0.04 2.10 2.11 1prvA12 ALA 2 H 0.10 0.29 0.04 -0.55 8.40 8.28 1prvA12 ALA 2 HA 0.05 -0.11 0.53 -0.75 4.34 4.05 1prvA12 ALA 2 HB3 0.08 0.05 0.08 -0.04 1.41 1.58 1prvA12 THR 3 H 0.09 0.51 -0.12 -0.55 8.28 8.21 1prvA12 THR 3 HA 0.23 0.25 0.87 -0.75 4.39 4.98 1prvA12 THR 3 HB 0.07 -0.03 0.17 -0.04 4.32 4.49 1prvA12 THR 3 HG23 0.06 0.07 0.17 -0.04 1.22 1.48 1prvA12 ILE 4 H 0.24 0.18 -0.21 -0.55 8.25 7.91 1prvA12 ILE 4 HA -0.21 0.04 0.28 -0.75 4.18 3.54 1prvA12 ILE 4 HB 0.14 0.07 -0.38 -0.04 1.89 1.67 1prvA12 ILE 4 HG12 -0.20 -0.08 0.06 -0.04 1.49 1.23 1prvA12 ILE 4 HG13 -0.54 0.03 -0.02 -0.04 1.21 0.64 1prvA12 ILE 4 HG23 -0.01 0.00 -0.01 -0.04 0.93 0.88 1prvA12 ILE 4 HD13 -0.06 0.02 -0.05 -0.04 0.88 0.75 1prvA12 LYS 5 H 0.04 0.17 -0.86 -0.55 8.42 7.21 1prvA12 LYS 5 HA -0.02 0.06 0.45 -0.75 4.32 4.06 1prvA12 LYS 5 HB2 0.02 0.09 0.21 -0.04 1.87 2.14 1prvA12 LYS 5 HB3 -0.00 0.06 0.05 -0.04 1.79 1.86 1prvA12 LYS 5 HG2 0.00 -0.04 0.04 -0.04 1.46 1.43 1prvA12 LYS 5 HG3 0.03 0.15 0.05 -0.04 1.46 1.64 1prvA12 LYS 5 HD2 0.02 0.03 0.06 -0.04 1.69 1.76 1prvA12 LYS 5 HD3 0.01 0.00 0.04 -0.04 1.68 1.69 1prvA12 LYS 5 HE2 0.02 0.04 0.06 -0.04 2.99 3.07 1prvA12 LYS 5 HE3 0.01 0.02 0.03 -0.04 2.99 3.02 1prvA12 ASP 6 H 0.01 0.36 0.11 -0.55 8.40 8.33 1prvA12 ASP 6 HA -0.02 0.13 0.41 -0.75 4.63 4.39 1prvA12 ASP 6 HB2 -0.01 -0.08 -0.09 -0.04 2.71 2.49 1prvA12 ASP 6 HB3 -0.02 0.05 -0.08 -0.04 2.70 2.60 1prvA12 VAL 7 H -0.03 -0.06 -0.36 -0.55 8.24 7.24 1prvA12 VAL 7 HA -0.07 0.13 0.23 -0.75 4.13 3.67 1prvA12 VAL 7 HB -0.14 -0.07 -0.06 -0.04 2.12 1.81 1prvA12 VAL 7 HG13 -0.17 0.03 -0.20 -0.04 0.97 0.59 1prvA12 VAL 7 HG23 0.01 0.00 -0.07 -0.04 0.95 0.85 1prvA12 ALA 8 H -0.09 0.36 -0.50 -0.55 8.40 7.62 1prvA12 ALA 8 HA -0.13 -0.06 0.25 -0.75 4.34 3.65 1prvA12 ALA 8 HB3 -0.09 0.03 -0.15 -0.04 1.41 1.16 1prvA12 LYS 9 H -0.06 0.24 -0.23 -0.55 8.42 7.82 1prvA12 LYS 9 HA -0.05 0.31 0.37 -0.75 4.32 4.20 1prvA12 LYS 9 HB2 -0.04 0.04 0.14 -0.04 1.87 1.97 1prvA12 LYS 9 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.72 1prvA12 LYS 9 HG2 -0.04 -0.04 0.09 -0.04 1.46 1.42 1prvA12 LYS 9 HG3 -0.03 -0.07 0.03 -0.04 1.46 1.36 1prvA12 LYS 9 HD2 -0.04 0.17 0.06 -0.04 1.69 1.85 1prvA12 LYS 9 HD3 -0.04 -0.13 -0.03 -0.04 1.68 1.44 1prvA12 LYS 9 HE2 -0.02 0.03 0.01 -0.04 2.99 2.96 1prvA12 LYS 9 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 1prvA12 ARG 10 H -0.05 0.51 -0.17 -0.55 8.46 8.19 1prvA12 ARG 10 HA -0.04 0.01 0.34 -0.75 4.34 3.90 1prvA12 ARG 10 HB2 -0.05 0.01 0.02 -0.04 1.90 1.85 1prvA12 ARG 10 HB3 -0.06 0.03 0.05 -0.04 1.80 1.78 1prvA12 ARG 10 HG2 -0.03 0.02 -0.04 -0.04 1.67 1.57 1prvA12 ARG 10 HG3 -0.03 -0.01 0.03 -0.04 1.67 1.61 1prvA12 ARG 10 HD2 -0.06 -0.05 -0.07 -0.04 3.22 3.00 1prvA12 ARG 10 HD3 -0.05 -0.04 -0.01 -0.04 3.22 3.08 1prvA12 ALA 11 H -0.07 0.38 -0.44 -0.55 8.40 7.72 1prvA12 ALA 11 HA -0.06 0.04 0.43 -0.75 4.34 4.00 1prvA12 ALA 11 HB3 -0.12 -0.03 -0.03 -0.04 1.41 1.19 1prvA12 ASN 12 H -0.08 0.66 -0.06 -0.55 8.53 8.51 1prvA12 ASN 12 HA -0.05 0.13 0.48 -0.75 4.76 4.57 1prvA12 ASN 12 HB2 -0.06 0.16 -0.13 -0.04 2.88 2.81 1prvA12 ASN 12 HB3 -0.08 -0.20 0.03 -0.04 2.79 2.50 1prvA12 ASN 12 HD21 -0.04 0.13 0.02 -0.04 7.03 7.10 1prvA12 ASN 12 HD22 -0.04 -0.06 -0.05 -0.04 7.74 7.55 1prvA12 VAL 13 H -0.08 -0.02 0.07 -0.55 8.24 7.66 1prvA12 VAL 13 HA -0.05 0.24 0.72 -0.75 4.13 4.28 1prvA12 VAL 13 HB -0.07 -0.07 0.20 -0.04 2.12 2.14 1prvA12 VAL 13 HG13 -0.05 0.02 -0.02 -0.04 0.97 0.88 1prvA12 VAL 13 HG23 -0.09 0.03 0.12 -0.04 0.95 0.97 1prvA12 SER 14 H -0.09 0.03 0.15 -0.55 8.46 8.00 1prvA12 SER 14 HA -0.07 0.32 0.74 -0.75 4.49 4.73 1prvA12 SER 14 HB2 -0.06 -0.03 0.20 -0.04 3.95 4.02 1prvA12 SER 14 HB3 -0.06 0.13 0.05 -0.04 3.93 4.01 1prvA12 THR 15 H -0.07 0.25 0.17 -0.55 8.28 8.08 1prvA12 THR 15 HA -0.11 0.10 0.39 -0.75 4.39 4.02 1prvA12 THR 15 HB -0.07 0.04 0.07 -0.04 4.32 4.32 1prvA12 THR 15 HG23 -0.05 0.06 0.04 -0.04 1.22 1.24 1prvA12 THR 16 H -0.13 0.05 -0.45 -0.55 8.28 7.20 1prvA12 THR 16 HA -0.21 0.10 0.34 -0.75 4.39 3.87 1prvA12 THR 16 HB -0.14 0.03 0.07 -0.04 4.32 4.23 1prvA12 THR 16 HG23 -0.20 -0.00 -0.04 -0.04 1.22 0.94 1prvA12 THR 17 H -0.22 0.31 -0.19 -0.55 8.28 7.63 1prvA12 THR 17 HA -0.28 0.07 0.41 -0.75 4.39 3.83 1prvA12 THR 17 HB -0.16 0.15 0.11 -0.04 4.32 4.38 1prvA12 THR 17 HG23 -0.14 0.01 -0.17 -0.04 1.22 0.88 1prvA12 VAL 18 H -0.18 0.20 -0.14 -0.55 8.24 7.57 1prvA12 VAL 18 HA -0.27 0.05 0.36 -0.75 4.13 3.52 1prvA12 VAL 18 HB -0.17 0.08 0.14 -0.04 2.12 2.13 1prvA12 VAL 18 HG13 -0.28 -0.00 -0.07 -0.04 0.97 0.58 1prvA12 VAL 18 HG23 -0.20 0.02 -0.02 -0.04 0.95 0.71 1prvA12 SER 19 H -0.13 0.67 -0.13 -0.55 8.46 8.31 1prvA12 SER 19 HA -0.03 0.02 0.40 -0.75 4.49 4.13 1prvA12 SER 19 HB2 -0.03 0.09 0.13 -0.04 3.95 4.10 1prvA12 SER 19 HB3 0.03 -0.01 0.01 -0.04 3.93 3.93 1prvA12 HIS 20 H -0.03 0.55 -0.14 -0.55 8.41 8.25 1prvA12 HIS 20 HA -0.04 -0.04 0.40 -0.75 4.63 4.19 1prvA12 HIS 20 HB2 -0.08 0.12 0.21 -0.04 3.26 3.47 1prvA12 HIS 20 HB3 -0.06 -0.03 0.06 -0.04 3.20 3.12 1prvA12 HIS 20 HD2 -0.04 -0.08 -0.03 -0.04 6.97 6.78 1prvA12 HIS 20 HE1 -0.05 -0.01 -0.04 -0.04 7.75 7.61 1prvA12 VAL 21 H -0.06 0.50 -0.24 -0.55 8.24 7.89 1prvA12 VAL 21 HA -0.02 0.00 0.42 -0.75 4.13 3.77 1prvA12 VAL 21 HB -0.37 0.11 0.20 -0.04 2.12 2.02 1prvA12 VAL 21 HG13 -0.72 0.00 -0.08 -0.04 0.97 0.12 1prvA12 VAL 21 HG23 -0.19 -0.01 -0.02 -0.04 0.95 0.69 1prvA12 ILE 22 H -0.14 0.56 0.04 -0.55 8.25 8.16 1prvA12 ILE 22 HA 0.24 0.04 0.39 -0.75 4.18 4.10 1prvA12 ILE 22 HB 0.00 -0.02 0.15 -0.04 1.89 1.98 1prvA12 ILE 22 HG12 0.06 -0.00 0.01 -0.04 1.49 1.51 1prvA12 ILE 22 HG13 -0.32 0.05 0.10 -0.04 1.21 0.99 1prvA12 ILE 22 HG23 0.16 -0.00 -0.11 -0.04 0.93 0.93 1prvA12 ILE 22 HD13 -0.07 -0.03 -0.06 -0.04 0.88 0.68 1prvA12 ASN 23 H 0.04 0.55 0.01 -0.55 8.53 8.59 1prvA12 ASN 23 HA 0.06 0.01 0.36 -0.75 4.76 4.43 1prvA12 ASN 23 HB2 0.04 -0.06 0.10 -0.04 2.88 2.91 1prvA12 ASN 23 HB3 0.04 -0.04 -0.01 -0.04 2.79 2.74 1prvA12 ASN 23 HD21 0.03 -0.03 -0.00 -0.04 7.03 6.99 1prvA12 ASN 23 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.69 1prvA12 LYS 24 H 0.05 0.21 -0.62 -0.55 8.42 7.51 1prvA12 LYS 24 HA 0.07 0.03 0.25 -0.75 4.32 3.91 1prvA12 LYS 24 HB2 0.10 0.10 -0.29 -0.04 1.87 1.74 1prvA12 LYS 24 HB3 0.06 0.10 0.31 -0.04 1.79 2.21 1prvA12 LYS 24 HG2 0.08 -0.06 -0.01 -0.04 1.46 1.43 1prvA12 LYS 24 HG3 0.11 -0.03 0.00 -0.04 1.46 1.50 1prvA12 LYS 24 HD2 0.08 0.02 0.00 -0.04 1.69 1.75 1prvA12 LYS 24 HD3 0.06 0.00 0.04 -0.04 1.68 1.74 1prvA12 LYS 24 HE2 0.05 -0.02 0.01 -0.04 2.99 2.98 1prvA12 LYS 24 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.98 1prvA12 THR 25 H -0.02 0.29 0.08 -0.55 8.28 8.09 1prvA12 THR 25 HA -0.05 0.13 0.47 -0.75 4.39 4.20 1prvA12 THR 25 HB -0.24 -0.01 -0.00 -0.04 4.32 4.03 1prvA12 THR 25 HG23 -0.08 0.00 -0.07 -0.04 1.22 1.03 1prvA12 ARG 26 H -0.13 0.12 0.06 -0.55 8.46 7.96 1prvA12 ARG 26 HA -0.05 0.18 0.83 -0.75 4.34 4.54 1prvA12 ARG 26 HB2 -0.19 -0.02 -0.11 -0.04 1.90 1.55 1prvA12 ARG 26 HB3 -0.19 -0.05 -0.00 -0.04 1.80 1.52 1prvA12 ARG 26 HG2 -0.56 0.11 0.00 -0.04 1.67 1.17 1prvA12 ARG 26 HG3 -0.21 0.02 0.05 -0.04 1.67 1.49 1prvA12 ARG 26 HD2 -0.26 -0.01 -0.01 -0.04 3.22 2.91 1prvA12 ARG 26 HD3 -0.17 -0.04 -0.03 -0.04 3.22 2.94 1prvA12 PHE 27 H 0.09 0.15 0.08 -0.55 8.34 8.10 1prvA12 PHE 27 HA 0.02 0.05 0.43 -0.75 4.62 4.37 1prvA12 PHE 27 HB2 0.02 0.03 0.08 -0.04 3.15 3.24 1prvA12 PHE 27 HB3 0.01 0.06 0.10 -0.04 3.06 3.19 1prvA12 PHE 27 HD2 0.00 0.05 -0.11 -0.04 7.28 7.19 1prvA12 PHE 27 HE2 0.00 0.00 -0.03 -0.04 7.38 7.32 1prvA12 PHE 27 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 1prvA12 VAL 28 H 0.14 0.11 0.21 -0.55 8.24 8.15 1prvA12 VAL 28 HA -0.04 0.25 0.81 -0.75 4.13 4.40 1prvA12 VAL 28 HB -0.00 -0.12 0.06 -0.04 2.12 2.02 1prvA12 VAL 28 HG13 -0.02 0.08 -0.10 -0.04 0.97 0.88 1prvA12 VAL 28 HG23 0.03 -0.01 -0.01 -0.04 0.95 0.91 1prvA12 ALA 29 H 0.03 0.17 0.07 -0.55 8.40 8.13 1prvA12 ALA 29 HA 0.10 0.21 0.48 -0.75 4.34 4.38 1prvA12 ALA 29 HB3 0.04 0.03 0.18 -0.04 1.41 1.61 1prvA12 GLU 30 H 0.09 0.57 -0.49 -0.55 8.60 8.23 1prvA12 GLU 30 HA 0.08 0.06 0.34 -0.75 4.29 4.01 1prvA12 GLU 30 HB2 0.04 0.15 0.01 -0.04 2.09 2.26 1prvA12 GLU 30 HB3 0.05 0.03 0.01 -0.04 1.99 2.04 1prvA12 GLU 30 HG2 0.06 -0.01 -0.10 -0.04 2.34 2.26 1prvA12 GLU 30 HG3 0.04 0.05 -0.04 -0.04 2.34 2.36 1prvA12 GLU 31 H 0.03 0.72 0.40 -0.55 8.60 9.21 1prvA12 GLU 31 HA 0.02 0.07 0.33 -0.75 4.29 3.95 1prvA12 GLU 31 HB2 0.01 -0.08 0.10 -0.04 2.09 2.08 1prvA12 GLU 31 HB3 0.00 0.07 0.02 -0.04 1.99 2.04 1prvA12 GLU 31 HG2 0.02 0.12 0.23 -0.04 2.34 2.67 1prvA12 GLU 31 HG3 0.01 0.02 0.09 -0.04 2.34 2.42 1prvA12 THR 32 H -0.00 0.05 -0.39 -0.55 8.28 7.39 1prvA12 THR 32 HA -0.05 0.17 0.33 -0.75 4.39 4.09 1prvA12 THR 32 HB -0.03 -0.08 -0.02 -0.04 4.32 4.15 1prvA12 THR 32 HG23 -0.08 0.02 -0.09 -0.04 1.22 1.04 1prvA12 ARG 33 H -0.01 0.05 -0.21 -0.55 8.46 7.73 1prvA12 ARG 33 HA -0.23 0.04 0.38 -0.75 4.34 3.78 1prvA12 ARG 33 HB2 0.02 -0.02 0.10 -0.04 1.90 1.96 1prvA12 ARG 33 HB3 0.08 0.04 0.15 -0.04 1.80 2.02 1prvA12 ARG 33 HG2 0.34 0.03 -0.24 -0.04 1.67 1.76 1prvA12 ARG 33 HG3 0.02 -0.02 -0.03 -0.04 1.67 1.61 1prvA12 ARG 33 HD2 0.40 0.04 -0.02 -0.04 3.22 3.60 1prvA12 ARG 33 HD3 0.29 0.08 0.02 -0.04 3.22 3.57 1prvA12 ASN 34 H 0.05 0.67 -0.11 -0.55 8.53 8.60 1prvA12 ASN 34 HA 0.25 0.03 0.38 -0.75 4.76 4.66 1prvA12 ASN 34 HB2 0.06 0.06 -0.01 -0.04 2.88 2.94 1prvA12 ASN 34 HB3 0.08 0.01 -0.04 -0.04 2.79 2.80 1prvA12 ASN 34 HD21 0.08 0.33 -0.10 -0.04 7.03 7.30 1prvA12 ASN 34 HD22 0.09 -0.02 -0.03 -0.04 7.74 7.74 1prvA12 ALA 35 H -0.01 0.58 -0.20 -0.55 8.40 8.23 1prvA12 ALA 35 HA 0.00 0.00 0.43 -0.75 4.34 4.02 1prvA12 ALA 35 HB3 -0.04 0.05 0.16 -0.04 1.41 1.54 1prvA12 VAL 36 H -0.16 0.48 -0.22 -0.55 8.24 7.80 1prvA12 VAL 36 HA -0.18 0.01 0.42 -0.75 4.13 3.63 1prvA12 VAL 36 HB -0.57 0.16 0.20 -0.04 2.12 1.87 1prvA12 VAL 36 HG13 -0.62 -0.02 -0.12 -0.04 0.97 0.17 1prvA12 VAL 36 HG23 -0.25 0.02 -0.07 -0.04 0.95 0.62 1prvA12 TRP 37 H -0.22 0.57 -0.02 -0.55 7.97 7.76 1prvA12 TRP 37 HA -0.01 -0.00 0.35 -0.75 4.62 4.20 1prvA12 TRP 37 HB2 -0.00 0.07 0.12 -0.04 3.23 3.38 1prvA12 TRP 37 HB3 0.00 -0.01 0.02 -0.04 3.23 3.20 1prvA12 TRP 37 HD1 0.01 -0.07 -0.16 -0.04 7.22 6.96 1prvA12 TRP 37 HE1 0.01 -0.03 -0.05 -0.04 10.20 10.09 1prvA12 TRP 37 HE3 -0.00 -0.01 -0.01 -0.04 7.59 7.53 1prvA12 TRP 37 HZ2 0.01 0.11 -0.10 -0.04 7.44 7.42 1prvA12 TRP 37 HZ3 0.01 -0.01 -0.04 -0.04 7.13 7.05 1prvA12 TRP 37 HH2 0.01 0.03 -0.03 -0.04 7.19 7.16 1prvA12 ALA 38 H 0.13 0.51 -0.37 -0.55 8.40 8.12 1prvA12 ALA 38 HA 0.10 0.04 0.47 -0.75 4.34 4.20 1prvA12 ALA 38 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1prvA12 ALA 39 H 0.01 0.77 0.06 -0.55 8.40 8.69 1prvA12 ALA 39 HA -0.01 -0.01 0.35 -0.75 4.34 3.92 1prvA12 ALA 39 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 1prvA12 ILE 40 H 0.02 0.63 -0.29 -0.55 8.25 8.06 1prvA12 ILE 40 HA 0.04 -0.14 0.35 -0.75 4.18 3.67 1prvA12 ILE 40 HB 0.17 0.21 0.08 -0.04 1.89 2.31 1prvA12 ILE 40 HG12 -0.26 -0.13 0.01 -0.04 1.49 1.07 1prvA12 ILE 40 HG13 -0.14 0.04 0.02 -0.04 1.21 1.08 1prvA12 ILE 40 HG23 0.27 -0.01 -0.13 -0.04 0.93 1.02 1prvA12 ILE 40 HD13 -0.02 -0.02 -0.12 -0.04 0.88 0.68 1prvA12 LYS 41 H 0.10 0.42 -0.33 -0.55 8.42 8.06 1prvA12 LYS 41 HA 0.10 0.08 0.64 -0.75 4.32 4.39 1prvA12 LYS 41 HB2 0.08 0.08 0.07 -0.04 1.87 2.06 1prvA12 LYS 41 HB3 0.07 -0.04 0.07 -0.04 1.79 1.84 1prvA12 LYS 41 HG2 0.11 -0.03 -0.08 -0.04 1.46 1.42 1prvA12 LYS 41 HG3 0.14 0.15 0.04 -0.04 1.46 1.75 1prvA12 LYS 41 HD2 0.06 -0.00 0.01 -0.04 1.69 1.72 1prvA12 LYS 41 HD3 0.05 -0.04 0.00 -0.04 1.68 1.65 1prvA12 LYS 41 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.88 1prvA12 LYS 41 HE3 0.08 -0.04 -0.01 -0.04 2.99 2.99 1prvA12 GLU 42 H 0.04 0.39 -0.05 -0.55 8.60 8.44 1prvA12 GLU 42 HA 0.04 0.04 0.47 -0.75 4.29 4.08 1prvA12 GLU 42 HB2 0.03 0.01 -0.05 -0.04 2.09 2.03 1prvA12 GLU 42 HB3 0.01 -0.07 0.08 -0.04 1.99 1.97 1prvA12 GLU 42 HG2 0.02 0.02 0.02 -0.04 2.34 2.37 1prvA12 GLU 42 HG3 0.01 -0.05 -0.04 -0.04 2.34 2.22 1prvA12 LEU 43 H -0.02 0.46 -0.02 -0.55 8.37 8.25 1prvA12 LEU 43 HA -0.10 0.09 0.54 -0.75 4.35 4.13 1prvA12 LEU 43 HB2 -0.13 -0.01 0.05 -0.04 1.64 1.51 1prvA12 LEU 43 HB3 -0.15 -0.08 0.12 -0.04 1.64 1.49 1prvA12 LEU 43 HG -1.18 0.09 -0.16 -0.04 1.64 0.35 1prvA12 LEU 43 HD13 -0.21 0.01 -0.04 -0.04 0.93 0.65 1prvA12 LEU 43 HD23 -0.17 -0.04 -0.11 -0.04 0.89 0.53 1prvA12 HIS 44 H -0.13 -0.00 -0.06 -0.55 8.41 7.67 1prvA12 HIS 44 HA 0.07 0.13 0.31 -0.75 4.63 4.38 1prvA12 HIS 44 HB2 0.03 -0.04 0.12 -0.04 3.26 3.32 1prvA12 HIS 44 HB3 0.03 0.21 0.34 -0.04 3.20 3.73 1prvA12 HIS 44 HD2 0.03 -0.06 0.07 -0.04 6.97 6.97 1prvA12 HIS 44 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.67 1prvA12 TYR 45 H 0.20 0.55 0.26 -0.55 8.29 8.76 1prvA12 TYR 45 HA 0.03 0.03 0.55 -0.75 4.56 4.41 1prvA12 TYR 45 HB2 0.02 -0.11 0.14 -0.04 3.06 3.07 1prvA12 TYR 45 HB3 0.05 0.15 0.19 -0.04 2.98 3.33 1prvA12 TYR 45 HD2 0.05 -0.04 -0.08 -0.04 7.15 7.04 1prvA12 TYR 45 HE2 0.04 -0.00 -0.22 -0.04 6.85 6.63 1prvA12 SER 46 H -0.10 0.45 0.38 -0.55 8.46 8.63 1prvA12 SER 46 HA -0.26 0.26 0.87 -0.75 4.49 4.61 1prvA12 SER 46 HB2 -0.09 -0.03 0.04 -0.04 3.95 3.83 1prvA12 SER 46 HB3 -0.04 0.10 0.01 -0.04 3.93 3.95 1prvA12 PRO 47 HA -0.31 -0.00 0.43 -0.51 4.44 4.06 1prvA12 PRO 47 HB2 -0.05 0.08 0.10 -0.04 2.28 2.37 1prvA12 PRO 47 HB3 -0.03 -0.01 0.04 -0.04 2.02 1.98 1prvA12 PRO 47 HG2 -0.11 0.15 0.06 -0.04 2.03 2.09 1prvA12 PRO 47 HG3 -0.12 0.03 0.01 -0.04 2.03 1.91 1prvA12 PRO 47 HD2 -0.25 0.16 0.11 -0.04 3.68 3.65 1prvA12 PRO 47 HD3 -0.66 0.25 -0.18 -0.04 3.65 3.02 1prvA12 SER 48 H -0.10 0.55 0.21 -0.55 8.46 8.57 1prvA12 SER 48 HA -0.04 0.10 0.28 -0.75 4.49 4.07 1prvA12 SER 48 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.94 1prvA12 SER 48 HB3 -0.01 0.03 0.04 -0.04 3.93 3.94 1prvA12 ALA 49 H 0.01 0.03 -0.22 -0.55 8.40 7.67 1prvA12 ALA 49 HA 0.02 0.07 0.36 -0.75 4.34 4.03 1prvA12 ALA 49 HB3 0.04 -0.01 0.02 -0.04 1.41 1.43 1prvA12 VAL 50 H 0.01 0.13 -0.54 -0.55 8.24 7.28 1prvA12 VAL 50 HA 0.01 0.18 0.76 -0.75 4.13 4.33 1prvA12 VAL 50 HB 0.04 -0.02 0.11 -0.04 2.12 2.22 1prvA12 VAL 50 HG13 0.02 0.01 -0.02 -0.04 0.97 0.94 1prvA12 VAL 50 HG23 0.04 -0.01 -0.22 -0.04 0.95 0.72 1prvA12 ALA 51 H -0.01 0.24 -0.19 -0.55 8.40 7.89 1prvA12 ALA 51 HA -0.03 0.10 0.52 -0.75 4.34 4.17 1prvA12 ALA 51 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.38 1prvA12 ARG 52 H -0.00 0.20 -0.03 -0.55 8.46 8.07 1prvA12 ARG 52 HA 0.00 0.12 0.34 -0.75 4.34 4.04 1prvA12 ARG 52 HB2 -0.01 0.14 -0.40 -0.04 1.90 1.59 1prvA12 ARG 52 HB3 -0.00 -0.06 0.01 -0.04 1.80 1.70 1prvA12 ARG 52 HG2 -0.00 -0.13 0.12 -0.04 1.67 1.62 1prvA12 ARG 52 HG3 -0.00 0.14 0.12 -0.04 1.67 1.88 1prvA12 ARG 52 HD2 -0.00 -0.11 -0.00 -0.04 3.22 3.06 1prvA12 ARG 52 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.19 1prvA12 SER 53 H -0.00 0.01 0.12 -0.55 8.46 8.05 1prvA12 SER 53 HA 0.00 0.22 0.84 -0.75 4.49 4.80 1prvA12 SER 53 HB2 0.00 0.03 0.03 -0.04 3.95 3.97 1prvA12 SER 53 HB3 0.00 -0.09 0.14 -0.04 3.93 3.94 1prvA12 LEU 54 H -0.00 -0.05 0.10 -0.55 8.37 7.87 1prvA12 LEU 54 HA -0.00 0.23 0.68 -0.75 4.35 4.51 1prvA12 LEU 54 HB2 -0.00 -0.10 0.18 -0.04 1.64 1.68 1prvA12 LEU 54 HB3 -0.00 0.06 0.06 -0.04 1.64 1.72 1prvA12 LEU 54 HG -0.00 0.03 -0.16 -0.04 1.64 1.47 1prvA12 LEU 54 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 1prvA12 LEU 54 HD23 -0.00 0.00 0.04 -0.04 0.89 0.90 1prvA12 LYS 55 H -0.00 0.09 0.12 -0.55 8.42 8.08 1prvA12 LYS 55 HA -0.00 0.16 0.39 -0.75 4.32 4.11 1prvA12 LYS 55 HB2 -0.00 0.01 0.11 -0.04 1.87 1.94 1prvA12 LYS 55 HB3 -0.00 -0.08 0.07 -0.04 1.79 1.74 1prvA12 LYS 55 HG2 -0.00 0.08 0.05 -0.04 1.46 1.55 1prvA12 LYS 55 HG3 -0.00 -0.00 0.02 -0.04 1.46 1.43 1prvA12 LYS 55 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.62 1prvA12 LYS 55 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.56 1prvA12 LYS 55 HE2 -0.00 -0.17 -0.41 -0.04 2.99 2.37 1prvA12 LYS 55 HE3 -0.01 0.23 -0.32 -0.04 2.99 2.86 1prvA12 VAL 56 H -0.00 -0.05 -0.19 -0.55 8.24 7.45 1prvA12 VAL 56 HA -0.00 0.01 0.10 -0.75 4.13 3.48 1prvA12 VAL 56 HB -0.01 0.27 0.05 -0.04 2.12 2.40 1prvA12 VAL 56 HG13 -0.01 0.00 -0.01 -0.04 0.97 0.92 1prvA12 VAL 56 HG23 -0.01 0.04 -0.35 -0.04 0.95 0.59