============================================================================= 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 20.745 27.705 -6.906 -99.200 -91.000 PHE 27 1.000 20.825 37.503 -6.707 -99.200 -91.000 TRP 37 1.040 10.731 34.507 -0.964 -99.200 -91.000 TRP6 37 1.020 11.050 32.343 0.018 -99.200 -91.000 HIS 44 0.900 -3.099 30.113 0.736 -99.200 -91.000 TYR 45 0.840 6.047 24.477 2.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prvA10 MET 1 HA 0.02 -0.00 0.19 -0.75 4.52 3.98 1prvA10 MET 1 HB2 0.03 -0.02 0.03 -0.04 2.15 2.16 1prvA10 MET 1 HB3 0.04 0.04 -0.17 -0.04 2.03 1.90 1prvA10 MET 1 HG2 0.02 0.00 0.05 -0.04 2.63 2.66 1prvA10 MET 1 HG3 0.03 0.03 0.01 -0.04 2.56 2.59 1prvA10 MET 1 HE3 0.05 0.04 -0.02 -0.04 2.10 2.13 1prvA10 ALA 2 H 0.04 0.17 0.07 -0.55 8.40 8.13 1prvA10 ALA 2 HA 0.03 -0.16 0.44 -0.75 4.34 3.89 1prvA10 ALA 2 HB3 0.04 0.05 0.14 -0.04 1.41 1.60 1prvA10 THR 3 H 0.05 -0.11 0.24 -0.55 8.28 7.90 1prvA10 THR 3 HA 0.26 0.30 0.88 -0.75 4.39 5.07 1prvA10 THR 3 HB 0.39 0.05 0.08 -0.04 4.32 4.80 1prvA10 THR 3 HG23 0.12 -0.00 -0.23 -0.04 1.22 1.07 1prvA10 ILE 4 H 0.01 -0.06 0.27 -0.55 8.25 7.92 1prvA10 ILE 4 HA -0.27 0.21 0.73 -0.75 4.18 4.10 1prvA10 ILE 4 HB -1.22 0.18 -0.14 -0.04 1.89 0.66 1prvA10 ILE 4 HG12 -0.19 -0.09 -0.09 -0.04 1.49 1.08 1prvA10 ILE 4 HG13 -0.33 0.01 0.10 -0.04 1.21 0.94 1prvA10 ILE 4 HG23 -0.02 -0.00 -0.01 -0.04 0.93 0.85 1prvA10 ILE 4 HD13 -0.28 0.03 -0.03 -0.04 0.88 0.56 1prvA10 LYS 5 H -0.02 0.03 0.25 -0.55 8.42 8.12 1prvA10 LYS 5 HA -0.04 0.06 0.50 -0.75 4.32 4.08 1prvA10 LYS 5 HB2 0.00 0.06 0.27 -0.04 1.87 2.16 1prvA10 LYS 5 HB3 -0.01 0.08 0.06 -0.04 1.79 1.88 1prvA10 LYS 5 HG2 -0.00 -0.08 0.11 -0.04 1.46 1.45 1prvA10 LYS 5 HG3 0.01 0.11 0.09 -0.04 1.46 1.64 1prvA10 LYS 5 HD2 -0.00 0.06 0.05 -0.04 1.69 1.75 1prvA10 LYS 5 HD3 -0.02 -0.09 0.07 -0.04 1.68 1.60 1prvA10 LYS 5 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1prvA10 LYS 5 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 1prvA10 ASP 6 H -0.01 0.23 0.09 -0.55 8.40 8.17 1prvA10 ASP 6 HA -0.02 0.12 0.36 -0.75 4.63 4.34 1prvA10 ASP 6 HB2 0.00 0.02 -0.09 -0.04 2.71 2.61 1prvA10 ASP 6 HB3 -0.00 0.05 -0.11 -0.04 2.70 2.60 1prvA10 VAL 7 H -0.02 -0.02 -0.32 -0.55 8.24 7.32 1prvA10 VAL 7 HA -0.03 0.12 0.24 -0.75 4.13 3.71 1prvA10 VAL 7 HB -0.04 0.06 -0.26 -0.04 2.12 1.84 1prvA10 VAL 7 HG13 0.00 0.01 -0.18 -0.04 0.97 0.76 1prvA10 VAL 7 HG23 -0.09 0.03 -0.25 -0.04 0.95 0.60 1prvA10 ALA 8 H -0.08 0.26 -0.37 -0.55 8.40 7.66 1prvA10 ALA 8 HA -0.11 0.04 0.29 -0.75 4.34 3.81 1prvA10 ALA 8 HB3 -0.11 0.02 -0.02 -0.04 1.41 1.26 1prvA10 LYS 9 H -0.05 0.44 -0.33 -0.55 8.42 7.93 1prvA10 LYS 9 HA -0.04 0.00 -0.14 -0.75 4.32 3.40 1prvA10 LYS 9 HB2 -0.03 0.00 0.12 -0.04 1.87 1.92 1prvA10 LYS 9 HB3 -0.02 0.05 0.12 -0.04 1.79 1.90 1prvA10 LYS 9 HG2 -0.02 0.05 -0.17 -0.04 1.46 1.27 1prvA10 LYS 9 HG3 -0.02 0.08 0.12 -0.04 1.46 1.59 1prvA10 LYS 9 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 1prvA10 LYS 9 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1prvA10 LYS 9 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1prvA10 LYS 9 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.92 1prvA10 ARG 10 H -0.03 0.60 -0.23 -0.55 8.46 8.25 1prvA10 ARG 10 HA -0.02 0.05 0.36 -0.75 4.34 3.98 1prvA10 ARG 10 HB2 -0.02 -0.05 0.03 -0.04 1.90 1.83 1prvA10 ARG 10 HB3 -0.02 0.06 0.04 -0.04 1.80 1.83 1prvA10 ARG 10 HG2 -0.02 0.02 -0.17 -0.04 1.67 1.47 1prvA10 ARG 10 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.61 1prvA10 ARG 10 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1prvA10 ARG 10 HD3 -0.01 -0.00 -0.07 -0.04 3.22 3.10 1prvA10 ALA 11 H -0.05 0.49 -0.22 -0.55 8.40 8.08 1prvA10 ALA 11 HA -0.04 -0.01 0.34 -0.75 4.34 3.88 1prvA10 ALA 11 HB3 -0.07 -0.03 -0.00 -0.04 1.41 1.27 1prvA10 ASN 12 H -0.05 0.50 -0.39 -0.55 8.53 8.05 1prvA10 ASN 12 HA -0.03 0.16 0.74 -0.75 4.76 4.87 1prvA10 ASN 12 HB2 -0.05 0.04 -0.15 -0.04 2.88 2.67 1prvA10 ASN 12 HB3 -0.05 -0.15 0.13 -0.04 2.79 2.68 1prvA10 ASN 12 HD21 -0.03 0.12 0.06 -0.04 7.03 7.14 1prvA10 ASN 12 HD22 -0.03 -0.06 -0.02 -0.04 7.74 7.60 1prvA10 VAL 13 H -0.04 -0.05 0.13 -0.55 8.24 7.74 1prvA10 VAL 13 HA -0.02 0.29 0.88 -0.75 4.13 4.53 1prvA10 VAL 13 HB -0.02 -0.17 0.11 -0.04 2.12 2.01 1prvA10 VAL 13 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 1prvA10 VAL 13 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.73 1prvA10 SER 14 H -0.03 0.09 0.23 -0.55 8.46 8.20 1prvA10 SER 14 HA -0.03 0.26 0.61 -0.75 4.49 4.57 1prvA10 SER 14 HB2 -0.02 -0.06 0.01 -0.04 3.95 3.84 1prvA10 SER 14 HB3 -0.03 -0.09 0.18 -0.04 3.93 3.95 1prvA10 THR 15 H -0.05 0.27 0.17 -0.55 8.28 8.12 1prvA10 THR 15 HA -0.10 0.12 0.43 -0.75 4.39 4.09 1prvA10 THR 15 HB -0.07 0.04 0.05 -0.04 4.32 4.30 1prvA10 THR 15 HG23 -0.07 0.05 0.05 -0.04 1.22 1.21 1prvA10 THR 16 H -0.05 0.09 -0.34 -0.55 8.28 7.43 1prvA10 THR 16 HA -0.15 0.10 0.37 -0.75 4.39 3.96 1prvA10 THR 16 HB -0.03 0.04 0.07 -0.04 4.32 4.36 1prvA10 THR 16 HG23 0.04 -0.00 -0.08 -0.04 1.22 1.13 1prvA10 THR 17 H -0.02 0.28 -0.28 -0.55 8.28 7.71 1prvA10 THR 17 HA 0.14 0.09 0.42 -0.75 4.39 4.29 1prvA10 THR 17 HB -0.07 0.09 0.10 -0.04 4.32 4.40 1prvA10 THR 17 HG23 -0.03 0.02 -0.03 -0.04 1.22 1.14 1prvA10 VAL 18 H -0.12 0.19 -0.19 -0.55 8.24 7.57 1prvA10 VAL 18 HA -0.31 0.04 0.43 -0.75 4.13 3.54 1prvA10 VAL 18 HB -0.16 0.13 0.14 -0.04 2.12 2.18 1prvA10 VAL 18 HG13 -0.41 0.01 -0.01 -0.04 0.97 0.51 1prvA10 VAL 18 HG23 -0.24 0.00 0.05 -0.04 0.95 0.73 1prvA10 SER 19 H -0.13 0.42 -0.21 -0.55 8.46 7.99 1prvA10 SER 19 HA -0.05 0.06 0.44 -0.75 4.49 4.18 1prvA10 SER 19 HB2 -0.12 -0.01 0.08 -0.04 3.95 3.85 1prvA10 SER 19 HB3 -0.31 0.12 0.17 -0.04 3.93 3.87 1prvA10 HIS 20 H -0.14 0.54 -0.09 -0.55 8.41 8.19 1prvA10 HIS 20 HA 0.03 0.01 0.44 -0.75 4.63 4.36 1prvA10 HIS 20 HB2 0.01 0.19 0.27 -0.04 3.26 3.68 1prvA10 HIS 20 HB3 0.06 -0.17 0.16 -0.04 3.20 3.21 1prvA10 HIS 20 HD2 -0.01 -0.08 -0.20 -0.04 6.97 6.63 1prvA10 HIS 20 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 1prvA10 VAL 21 H 0.04 0.55 -0.13 -0.55 8.24 8.15 1prvA10 VAL 21 HA 0.07 0.00 0.34 -0.75 4.13 3.78 1prvA10 VAL 21 HB -0.18 0.10 0.20 -0.04 2.12 2.19 1prvA10 VAL 21 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.81 1prvA10 VAL 21 HG23 -0.08 0.01 -0.00 -0.04 0.95 0.83 1prvA10 ILE 22 H 0.06 0.48 -0.22 -0.55 8.25 8.03 1prvA10 ILE 22 HA 0.22 0.02 0.40 -0.75 4.18 4.07 1prvA10 ILE 22 HB 0.08 0.11 0.20 -0.04 1.89 2.24 1prvA10 ILE 22 HG12 0.40 -0.04 0.03 -0.04 1.49 1.84 1prvA10 ILE 22 HG13 0.27 0.04 0.09 -0.04 1.21 1.57 1prvA10 ILE 22 HG23 0.10 -0.02 -0.10 -0.04 0.93 0.87 1prvA10 ILE 22 HD13 0.16 -0.03 -0.04 -0.04 0.88 0.93 1prvA10 ASN 23 H 0.07 0.50 -0.09 -0.55 8.53 8.47 1prvA10 ASN 23 HA 0.05 0.05 0.44 -0.75 4.76 4.55 1prvA10 ASN 23 HB2 0.08 -0.00 0.12 -0.04 2.88 3.04 1prvA10 ASN 23 HB3 0.07 -0.04 0.05 -0.04 2.79 2.83 1prvA10 ASN 23 HD21 0.01 0.52 0.13 -0.04 7.03 7.65 1prvA10 ASN 23 HD22 0.01 -0.08 0.00 -0.04 7.74 7.63 1prvA10 LYS 24 H 0.07 0.23 -0.71 -0.55 8.42 7.47 1prvA10 LYS 24 HA -0.03 -0.01 0.21 -0.75 4.32 3.73 1prvA10 LYS 24 HB2 -0.00 0.04 -0.39 -0.04 1.87 1.48 1prvA10 LYS 24 HB3 0.00 0.01 0.23 -0.04 1.79 1.99 1prvA10 LYS 24 HG2 -0.19 0.03 0.03 -0.04 1.46 1.29 1prvA10 LYS 24 HG3 -0.11 -0.06 0.01 -0.04 1.46 1.27 1prvA10 LYS 24 HD2 -0.11 -0.01 0.08 -0.04 1.69 1.61 1prvA10 LYS 24 HD3 -0.49 0.02 -0.08 -0.04 1.68 1.08 1prvA10 LYS 24 HE2 -0.93 -0.04 -0.03 -0.04 2.99 1.94 1prvA10 LYS 24 HE3 -0.68 -0.03 -0.03 -0.04 2.99 2.21 1prvA10 THR 25 H 0.19 0.42 -0.14 -0.55 8.28 8.20 1prvA10 THR 25 HA 0.15 0.19 0.70 -0.75 4.39 4.68 1prvA10 THR 25 HB 0.08 -0.04 0.05 -0.04 4.32 4.37 1prvA10 THR 25 HG23 0.12 0.04 -0.09 -0.04 1.22 1.24 1prvA10 ARG 26 H 0.02 0.07 0.07 -0.55 8.46 8.07 1prvA10 ARG 26 HA -0.15 0.16 0.72 -0.75 4.34 4.32 1prvA10 ARG 26 HB2 -0.59 -0.05 0.13 -0.04 1.90 1.36 1prvA10 ARG 26 HB3 -0.23 0.00 -0.04 -0.04 1.80 1.50 1prvA10 ARG 26 HG2 -0.22 0.06 -0.05 -0.04 1.67 1.42 1prvA10 ARG 26 HG3 -0.30 -0.04 -0.12 -0.04 1.67 1.18 1prvA10 ARG 26 HD2 -0.27 0.04 -0.03 -0.04 3.22 2.91 1prvA10 ARG 26 HD3 -1.12 -0.03 -0.01 -0.04 3.22 2.02 1prvA10 PHE 27 H -0.44 0.30 0.06 -0.55 8.34 7.71 1prvA10 PHE 27 HA -0.03 0.05 0.62 -0.75 4.62 4.51 1prvA10 PHE 27 HB2 -0.00 0.02 -0.09 -0.04 3.15 3.03 1prvA10 PHE 27 HB3 0.01 0.09 -0.29 -0.04 3.06 2.83 1prvA10 PHE 27 HD2 0.00 -0.07 -0.50 -0.04 7.28 6.67 1prvA10 PHE 27 HE2 0.01 0.09 -0.05 -0.04 7.38 7.38 1prvA10 PHE 27 HZ 0.01 0.01 -0.00 -0.04 7.32 7.30 1prvA10 VAL 28 H 0.02 0.16 0.04 -0.55 8.24 7.91 1prvA10 VAL 28 HA -0.10 0.13 0.65 -0.75 4.13 4.05 1prvA10 VAL 28 HB -0.01 -0.01 0.22 -0.04 2.12 2.28 1prvA10 VAL 28 HG13 -0.04 0.02 0.02 -0.04 0.97 0.93 1prvA10 VAL 28 HG23 -0.05 0.01 -0.00 -0.04 0.95 0.87 1prvA10 ALA 29 H -0.01 0.48 0.06 -0.55 8.40 8.39 1prvA10 ALA 29 HA 0.17 0.12 0.32 -0.75 4.34 4.19 1prvA10 ALA 29 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 1prvA10 GLU 30 H 0.09 0.20 0.15 -0.55 8.60 8.50 1prvA10 GLU 30 HA 0.08 0.10 0.38 -0.75 4.29 4.10 1prvA10 GLU 30 HB2 0.05 0.02 0.08 -0.04 2.09 2.20 1prvA10 GLU 30 HB3 0.05 0.04 0.06 -0.04 1.99 2.10 1prvA10 GLU 30 HG2 0.07 -0.05 0.09 -0.04 2.34 2.41 1prvA10 GLU 30 HG3 0.04 0.07 0.04 -0.04 2.34 2.44 1prvA10 GLU 31 H 0.05 0.08 -0.23 -0.55 8.60 7.95 1prvA10 GLU 31 HA 0.03 0.04 0.34 -0.75 4.29 3.95 1prvA10 GLU 31 HB2 0.02 0.16 0.08 -0.04 2.09 2.31 1prvA10 GLU 31 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 1prvA10 GLU 31 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 1prvA10 GLU 31 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 1prvA10 THR 32 H 0.05 0.40 -0.47 -0.55 8.28 7.71 1prvA10 THR 32 HA -0.02 0.09 0.36 -0.75 4.39 4.07 1prvA10 THR 32 HB 0.08 0.05 0.05 -0.04 4.32 4.45 1prvA10 THR 32 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.07 1prvA10 ARG 33 H 0.02 0.21 -0.07 -0.55 8.46 8.07 1prvA10 ARG 33 HA -0.30 0.01 0.34 -0.75 4.34 3.64 1prvA10 ARG 33 HB2 0.24 0.03 0.02 -0.04 1.90 2.14 1prvA10 ARG 33 HB3 0.03 0.02 0.09 -0.04 1.80 1.90 1prvA10 ARG 33 HG2 0.06 -0.02 0.14 -0.04 1.67 1.81 1prvA10 ARG 33 HG3 0.12 0.06 -0.02 -0.04 1.67 1.78 1prvA10 ARG 33 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 1prvA10 ARG 33 HD3 0.03 -0.06 0.01 -0.04 3.22 3.17 1prvA10 ASN 34 H 0.05 0.58 -0.29 -0.55 8.53 8.32 1prvA10 ASN 34 HA 0.15 0.01 0.36 -0.75 4.76 4.53 1prvA10 ASN 34 HB2 0.07 0.00 0.02 -0.04 2.88 2.93 1prvA10 ASN 34 HB3 0.04 0.04 0.12 -0.04 2.79 2.94 1prvA10 ASN 34 HD21 0.07 -0.01 -0.01 -0.04 7.03 7.03 1prvA10 ASN 34 HD22 0.05 0.01 -0.04 -0.04 7.74 7.72 1prvA10 ALA 35 H -0.00 0.69 0.00 -0.55 8.40 8.54 1prvA10 ALA 35 HA 0.00 -0.01 0.40 -0.75 4.34 3.97 1prvA10 ALA 35 HB3 -0.03 0.02 0.14 -0.04 1.41 1.51 1prvA10 VAL 36 H -0.13 0.64 -0.18 -0.55 8.24 8.01 1prvA10 VAL 36 HA -0.17 0.00 0.34 -0.75 4.13 3.55 1prvA10 VAL 36 HB -0.53 0.08 0.15 -0.04 2.12 1.79 1prvA10 VAL 36 HG13 -0.80 -0.03 -0.12 -0.04 0.97 -0.02 1prvA10 VAL 36 HG23 -0.22 -0.00 -0.07 -0.04 0.95 0.61 1prvA10 TRP 37 H -0.23 0.68 0.02 -0.55 7.97 7.90 1prvA10 TRP 37 HA -0.02 -0.01 0.37 -0.75 4.62 4.21 1prvA10 TRP 37 HB2 -0.01 0.11 0.14 -0.04 3.23 3.43 1prvA10 TRP 37 HB3 -0.00 -0.04 0.03 -0.04 3.23 3.18 1prvA10 TRP 37 HD1 -0.01 -0.01 -0.09 -0.04 7.22 7.07 1prvA10 TRP 37 HE1 -0.02 -0.01 -0.03 -0.04 10.20 10.10 1prvA10 TRP 37 HE3 -0.01 -0.01 -0.01 -0.04 7.59 7.52 1prvA10 TRP 37 HZ2 -0.01 0.03 -0.06 -0.04 7.44 7.35 1prvA10 TRP 37 HZ3 -0.02 0.00 -0.02 -0.04 7.13 7.05 1prvA10 TRP 37 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.12 1prvA10 ALA 38 H 0.13 0.61 -0.23 -0.55 8.40 8.37 1prvA10 ALA 38 HA 0.08 -0.00 0.40 -0.75 4.34 4.06 1prvA10 ALA 38 HB3 0.04 0.01 0.09 -0.04 1.41 1.52 1prvA10 ALA 39 H 0.01 0.71 -0.07 -0.55 8.40 8.50 1prvA10 ALA 39 HA -0.02 -0.00 0.40 -0.75 4.34 3.97 1prvA10 ALA 39 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1prvA10 ILE 40 H 0.02 0.62 -0.13 -0.55 8.25 8.22 1prvA10 ILE 40 HA 0.01 -0.01 0.27 -0.75 4.18 3.70 1prvA10 ILE 40 HB 0.20 0.08 0.12 -0.04 1.89 2.26 1prvA10 ILE 40 HG12 -0.08 -0.05 0.01 -0.04 1.49 1.32 1prvA10 ILE 40 HG13 -0.06 0.04 -0.01 -0.04 1.21 1.13 1prvA10 ILE 40 HG23 0.14 0.01 -0.12 -0.04 0.93 0.92 1prvA10 ILE 40 HD13 -0.12 -0.03 -0.14 -0.04 0.88 0.55 1prvA10 LYS 41 H 0.09 0.57 -0.25 -0.55 8.42 8.27 1prvA10 LYS 41 HA 0.07 -0.00 0.47 -0.75 4.32 4.11 1prvA10 LYS 41 HB2 0.10 0.02 0.12 -0.04 1.87 2.07 1prvA10 LYS 41 HB3 0.04 0.08 0.12 -0.04 1.79 1.99 1prvA10 LYS 41 HG2 0.04 0.02 -0.06 -0.04 1.46 1.42 1prvA10 LYS 41 HG3 0.07 -0.05 0.05 -0.04 1.46 1.49 1prvA10 LYS 41 HD2 0.03 0.01 -0.04 -0.04 1.69 1.66 1prvA10 LYS 41 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.62 1prvA10 LYS 41 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 1prvA10 LYS 41 HE3 0.05 0.06 -0.05 -0.04 2.99 3.02 1prvA10 GLU 42 H -0.04 0.55 -0.10 -0.55 8.60 8.46 1prvA10 GLU 42 HA -0.18 -0.00 0.40 -0.75 4.29 3.76 1prvA10 GLU 42 HB2 -0.04 0.06 0.12 -0.04 2.09 2.19 1prvA10 GLU 42 HB3 -0.06 0.02 0.19 -0.04 1.99 2.09 1prvA10 GLU 42 HG2 -0.07 0.01 -0.18 -0.04 2.34 2.06 1prvA10 GLU 42 HG3 -0.05 -0.04 0.03 -0.04 2.34 2.24 1prvA10 LEU 43 H -0.12 0.62 -0.03 -0.55 8.37 8.29 1prvA10 LEU 43 HA -0.10 0.02 0.52 -0.75 4.35 4.04 1prvA10 LEU 43 HB2 -0.03 0.11 0.05 -0.04 1.64 1.73 1prvA10 LEU 43 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.58 1prvA10 LEU 43 HG -0.00 -0.01 0.04 -0.04 1.64 1.63 1prvA10 LEU 43 HD13 -0.04 0.02 -0.08 -0.04 0.93 0.79 1prvA10 LEU 43 HD23 -0.00 -0.04 -0.04 -0.04 0.89 0.76 1prvA10 HIS 44 H -0.17 0.10 -0.63 -0.55 8.41 7.16 1prvA10 HIS 44 HA 0.09 -0.02 0.38 -0.75 4.63 4.33 1prvA10 HIS 44 HB2 0.05 0.11 0.22 -0.04 3.26 3.61 1prvA10 HIS 44 HB3 0.05 -0.10 -0.01 -0.04 3.20 3.10 1prvA10 HIS 44 HD2 0.04 -0.07 0.03 -0.04 6.97 6.93 1prvA10 HIS 44 HE1 0.02 -0.12 0.02 -0.04 7.75 7.63 1prvA10 TYR 45 H 0.26 0.12 0.07 -0.55 8.29 8.19 1prvA10 TYR 45 HA 0.07 0.10 0.92 -0.75 4.56 4.89 1prvA10 TYR 45 HB2 0.08 0.06 0.03 -0.04 3.06 3.19 1prvA10 TYR 45 HB3 0.08 -0.06 0.14 -0.04 2.98 3.10 1prvA10 TYR 45 HD2 0.06 -0.12 -0.09 -0.04 7.15 6.96 1prvA10 TYR 45 HE2 0.05 -0.14 -0.20 -0.04 6.85 6.52 1prvA10 SER 46 H 0.12 0.19 0.10 -0.55 8.46 8.33 1prvA10 SER 46 HA -0.05 0.03 0.35 -0.75 4.49 4.07 1prvA10 SER 46 HB2 0.02 0.00 0.18 -0.04 3.95 4.11 1prvA10 SER 46 HB3 -0.04 -0.05 0.02 -0.04 3.93 3.82 1prvA10 PRO 47 HA -0.18 -0.01 0.38 -0.51 4.44 4.12 1prvA10 PRO 47 HB2 -0.21 0.12 -0.09 -0.04 2.28 2.06 1prvA10 PRO 47 HB3 -0.07 -0.00 0.08 -0.04 2.02 1.98 1prvA10 PRO 47 HG2 0.19 -0.05 0.02 -0.04 2.03 2.14 1prvA10 PRO 47 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 1prvA10 PRO 47 HD2 -0.02 0.00 0.08 -0.04 3.68 3.71 1prvA10 PRO 47 HD3 -0.03 0.11 0.15 -0.04 3.65 3.84 1prvA10 SER 48 H -0.16 0.03 0.14 -0.55 8.46 7.92 1prvA10 SER 48 HA -0.17 0.14 0.41 -0.75 4.49 4.12 1prvA10 SER 48 HB2 -0.07 0.03 0.15 -0.04 3.95 4.01 1prvA10 SER 48 HB3 -0.05 0.17 0.07 -0.04 3.93 4.08 1prvA10 ALA 49 H 0.01 0.09 0.14 -0.55 8.40 8.10 1prvA10 ALA 49 HA 0.31 0.11 0.37 -0.75 4.34 4.38 1prvA10 ALA 49 HB3 0.09 -0.01 0.10 -0.04 1.41 1.55 1prvA10 VAL 50 H 0.04 0.05 -0.04 -0.55 8.24 7.74 1prvA10 VAL 50 HA 0.05 0.14 0.70 -0.75 4.13 4.28 1prvA10 VAL 50 HB 0.02 -0.28 0.10 -0.04 2.12 1.92 1prvA10 VAL 50 HG13 0.03 0.04 -0.01 -0.04 0.97 0.99 1prvA10 VAL 50 HG23 0.01 0.04 -0.02 -0.04 0.95 0.94 1prvA10 ALA 51 H 0.04 0.09 0.14 -0.55 8.40 8.12 1prvA10 ALA 51 HA 0.03 0.19 0.46 -0.75 4.34 4.26 1prvA10 ALA 51 HB3 0.03 0.01 0.08 -0.04 1.41 1.48 1prvA10 ARG 52 H 0.02 -0.09 -0.08 -0.55 8.46 7.76 1prvA10 ARG 52 HA 0.00 0.21 0.47 -0.75 4.34 4.27 1prvA10 ARG 52 HB2 0.01 0.07 -0.26 -0.04 1.90 1.68 1prvA10 ARG 52 HB3 0.01 -0.01 0.03 -0.04 1.80 1.78 1prvA10 ARG 52 HG2 0.00 0.01 0.03 -0.04 1.67 1.68 1prvA10 ARG 52 HG3 0.00 0.05 0.05 -0.04 1.67 1.73 1prvA10 ARG 52 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 1prvA10 ARG 52 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.17 1prvA10 SER 53 H 0.01 0.12 -0.16 -0.55 8.46 7.89 1prvA10 SER 53 HA 0.01 -0.03 0.26 -0.75 4.49 3.98 1prvA10 SER 53 HB2 0.00 0.20 -0.08 -0.04 3.95 4.03 1prvA10 SER 53 HB3 0.00 0.02 0.11 -0.04 3.93 4.02 1prvA10 LEU 54 H 0.01 -0.16 -0.19 -0.55 8.37 7.49 1prvA10 LEU 54 HA 0.01 0.19 0.35 -0.75 4.35 4.14 1prvA10 LEU 54 HB2 0.02 -0.19 0.05 -0.04 1.64 1.48 1prvA10 LEU 54 HB3 0.02 0.07 0.03 -0.04 1.64 1.71 1prvA10 LEU 54 HG 0.01 -0.00 -0.03 -0.04 1.64 1.58 1prvA10 LEU 54 HD13 0.01 0.05 -0.14 -0.04 0.93 0.81 1prvA10 LEU 54 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 1prvA10 LYS 55 H 0.02 -0.08 -0.06 -0.55 8.42 7.75 1prvA10 LYS 55 HA 0.02 0.01 0.26 -0.75 4.32 3.85 1prvA10 LYS 55 HB2 0.01 0.26 -0.09 -0.04 1.87 2.00 1prvA10 LYS 55 HB3 0.01 -0.03 0.11 -0.04 1.79 1.84 1prvA10 LYS 55 HG2 0.01 0.01 -0.05 -0.04 1.46 1.39 1prvA10 LYS 55 HG3 0.01 -0.18 -0.38 -0.04 1.46 0.87 1prvA10 LYS 55 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.56 1prvA10 LYS 55 HD3 0.00 0.15 -0.12 -0.04 1.68 1.67 1prvA10 LYS 55 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1prvA10 LYS 55 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1prvA10 VAL 56 H 0.01 0.08 0.12 -0.55 8.24 7.90 1prvA10 VAL 56 HA 0.01 0.14 0.30 -0.75 4.13 3.83 1prvA10 VAL 56 HB 0.01 0.12 -0.22 -0.04 2.12 1.99 1prvA10 VAL 56 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 1prvA10 VAL 56 HG23 0.01 0.00 0.03 -0.04 0.95 0.95