============================================================================= 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 20.271 27.868 -5.792 -99.200 -91.000 PHE 27 1.000 21.897 36.281 -12.945 -99.200 -91.000 TRP 37 1.040 11.563 35.768 -0.726 -99.200 -91.000 TRP6 37 1.020 12.050 34.182 1.003 -99.200 -91.000 HIS 44 0.900 -0.468 31.299 5.259 -99.200 -91.000 TYR 45 0.840 7.881 25.399 1.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prvA2 MET 1 HA 0.02 0.02 0.24 -0.75 4.52 4.04 1prvA2 MET 1 HB2 0.01 0.18 -0.09 -0.04 2.15 2.21 1prvA2 MET 1 HB3 0.01 -0.05 -0.07 -0.04 2.03 1.88 1prvA2 MET 1 HG2 0.01 -0.04 -0.01 -0.04 2.63 2.55 1prvA2 MET 1 HG3 0.01 -0.05 -0.27 -0.04 2.56 2.22 1prvA2 MET 1 HE3 -0.00 -0.01 -0.08 -0.04 2.10 1.98 1prvA2 ALA 2 H 0.05 0.62 0.12 -0.55 8.40 8.64 1prvA2 ALA 2 HA 0.15 -0.12 0.35 -0.75 4.34 3.98 1prvA2 ALA 2 HB3 0.04 0.01 0.03 -0.04 1.41 1.46 1prvA2 THR 3 H 0.14 -0.08 0.11 -0.55 8.28 7.91 1prvA2 THR 3 HA 0.00 0.17 0.54 -0.75 4.39 4.35 1prvA2 THR 3 HB -0.04 -0.05 -0.04 -0.04 4.32 4.15 1prvA2 THR 3 HG23 -0.07 0.01 -0.22 -0.04 1.22 0.91 1prvA2 ILE 4 H -0.24 0.22 0.13 -0.55 8.25 7.81 1prvA2 ILE 4 HA -0.29 0.09 0.32 -0.75 4.18 3.54 1prvA2 ILE 4 HB -0.61 0.10 0.11 -0.04 1.89 1.45 1prvA2 ILE 4 HG12 -0.12 -0.04 -0.09 -0.04 1.49 1.20 1prvA2 ILE 4 HG13 -0.24 0.02 0.03 -0.04 1.21 0.98 1prvA2 ILE 4 HG23 0.08 -0.03 -0.03 -0.04 0.93 0.91 1prvA2 ILE 4 HD13 -0.05 0.03 -0.05 -0.04 0.88 0.77 1prvA2 LYS 5 H -0.02 -0.04 -0.41 -0.55 8.42 7.40 1prvA2 LYS 5 HA -0.03 0.08 0.44 -0.75 4.32 4.05 1prvA2 LYS 5 HB2 0.00 -0.05 0.05 -0.04 1.87 1.83 1prvA2 LYS 5 HB3 -0.01 0.08 -0.05 -0.04 1.79 1.77 1prvA2 LYS 5 HG2 0.01 -0.09 -0.02 -0.04 1.46 1.32 1prvA2 LYS 5 HG3 0.02 0.08 0.00 -0.04 1.46 1.52 1prvA2 LYS 5 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1prvA2 LYS 5 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1prvA2 LYS 5 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 1prvA2 LYS 5 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1prvA2 ASP 6 H -0.02 0.07 -0.11 -0.55 8.40 7.79 1prvA2 ASP 6 HA -0.02 0.06 0.33 -0.75 4.63 4.25 1prvA2 ASP 6 HB2 -0.02 0.05 0.14 -0.04 2.71 2.83 1prvA2 ASP 6 HB3 -0.02 0.03 -0.03 -0.04 2.70 2.63 1prvA2 VAL 7 H -0.07 0.61 -0.05 -0.55 8.24 8.19 1prvA2 VAL 7 HA -0.05 0.03 0.25 -0.75 4.13 3.61 1prvA2 VAL 7 HB -0.11 -0.01 -0.09 -0.04 2.12 1.87 1prvA2 VAL 7 HG13 -0.09 0.04 -0.02 -0.04 0.97 0.86 1prvA2 VAL 7 HG23 -0.16 0.01 -0.09 -0.04 0.95 0.67 1prvA2 ALA 8 H -0.09 0.32 -0.31 -0.55 8.40 7.77 1prvA2 ALA 8 HA -0.07 -0.03 0.22 -0.75 4.34 3.70 1prvA2 ALA 8 HB3 -0.07 0.01 -0.08 -0.04 1.41 1.23 1prvA2 LYS 9 H -0.04 0.40 -0.20 -0.55 8.42 8.03 1prvA2 LYS 9 HA -0.02 0.02 0.46 -0.75 4.32 4.02 1prvA2 LYS 9 HB2 -0.02 0.12 0.13 -0.04 1.87 2.05 1prvA2 LYS 9 HB3 -0.02 0.01 0.02 -0.04 1.79 1.76 1prvA2 LYS 9 HG2 -0.02 0.00 0.01 -0.04 1.46 1.42 1prvA2 LYS 9 HG3 -0.02 -0.07 -0.05 -0.04 1.46 1.28 1prvA2 LYS 9 HD2 -0.03 -0.00 0.09 -0.04 1.69 1.70 1prvA2 LYS 9 HD3 -0.02 0.02 0.00 -0.04 1.68 1.64 1prvA2 LYS 9 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 1prvA2 LYS 9 HE3 -0.02 -0.09 -0.00 -0.04 2.99 2.84 1prvA2 ARG 10 H -0.03 0.61 -0.08 -0.55 8.46 8.40 1prvA2 ARG 10 HA -0.02 0.03 0.39 -0.75 4.34 4.00 1prvA2 ARG 10 HB2 -0.03 0.04 0.13 -0.04 1.90 1.99 1prvA2 ARG 10 HB3 -0.02 -0.02 -0.04 -0.04 1.80 1.68 1prvA2 ARG 10 HG2 -0.02 0.13 -0.08 -0.04 1.67 1.65 1prvA2 ARG 10 HG3 -0.02 -0.07 -0.16 -0.04 1.67 1.38 1prvA2 ARG 10 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.16 1prvA2 ARG 10 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.14 1prvA2 ALA 11 H -0.03 0.65 -0.04 -0.55 8.40 8.43 1prvA2 ALA 11 HA -0.02 0.04 0.37 -0.75 4.34 3.98 1prvA2 ALA 11 HB3 -0.03 -0.03 -0.01 -0.04 1.41 1.29 1prvA2 ASN 12 H -0.02 0.10 -1.10 -0.55 8.53 6.97 1prvA2 ASN 12 HA -0.02 0.04 0.32 -0.75 4.76 4.34 1prvA2 ASN 12 HB2 -0.01 0.08 -0.17 -0.04 2.88 2.75 1prvA2 ASN 12 HB3 -0.01 0.06 0.21 -0.04 2.79 3.01 1prvA2 ASN 12 HD21 -0.01 0.02 0.04 -0.04 7.03 7.03 1prvA2 ASN 12 HD22 -0.01 -0.06 0.01 -0.04 7.74 7.64 1prvA2 VAL 13 H -0.02 0.48 -0.04 -0.55 8.24 8.11 1prvA2 VAL 13 HA -0.01 0.18 0.73 -0.75 4.13 4.29 1prvA2 VAL 13 HB -0.01 -0.10 0.16 -0.04 2.12 2.12 1prvA2 VAL 13 HG13 -0.00 0.05 -0.17 -0.04 0.97 0.81 1prvA2 VAL 13 HG23 -0.04 -0.02 -0.09 -0.04 0.95 0.76 1prvA2 SER 14 H -0.04 0.22 0.16 -0.55 8.46 8.26 1prvA2 SER 14 HA -0.03 0.14 0.47 -0.75 4.49 4.31 1prvA2 SER 14 HB2 -0.03 -0.11 0.09 -0.04 3.95 3.86 1prvA2 SER 14 HB3 -0.01 0.30 0.04 -0.04 3.93 4.22 1prvA2 THR 15 H -0.05 0.27 0.14 -0.55 8.28 8.09 1prvA2 THR 15 HA -0.11 0.10 0.41 -0.75 4.39 4.03 1prvA2 THR 15 HB -0.06 0.08 0.14 -0.04 4.32 4.43 1prvA2 THR 15 HG23 -0.06 0.01 -0.00 -0.04 1.22 1.13 1prvA2 THR 16 H -0.09 0.08 -0.34 -0.55 8.28 7.38 1prvA2 THR 16 HA -0.30 0.08 0.36 -0.75 4.39 3.77 1prvA2 THR 16 HB 0.04 0.09 -0.01 -0.04 4.32 4.40 1prvA2 THR 16 HG23 -0.02 0.01 0.03 -0.04 1.22 1.21 1prvA2 THR 17 H -0.10 0.19 -0.14 -0.55 8.28 7.69 1prvA2 THR 17 HA 0.08 0.17 0.40 -0.75 4.39 4.29 1prvA2 THR 17 HB -0.06 0.02 0.11 -0.04 4.32 4.35 1prvA2 THR 17 HG23 0.01 0.03 -0.02 -0.04 1.22 1.20 1prvA2 VAL 18 H -0.17 0.24 -0.24 -0.55 8.24 7.52 1prvA2 VAL 18 HA -0.25 0.02 0.34 -0.75 4.13 3.49 1prvA2 VAL 18 HB -0.19 0.14 0.12 -0.04 2.12 2.15 1prvA2 VAL 18 HG13 -0.28 -0.01 0.01 -0.04 0.97 0.65 1prvA2 VAL 18 HG23 -0.15 0.01 -0.02 -0.04 0.95 0.75 1prvA2 SER 19 H -0.30 0.43 -0.32 -0.55 8.46 7.73 1prvA2 SER 19 HA -0.14 0.07 0.55 -0.75 4.49 4.21 1prvA2 SER 19 HB2 -0.37 0.10 0.18 -0.04 3.95 3.82 1prvA2 SER 19 HB3 -0.10 -0.04 0.01 -0.04 3.93 3.76 1prvA2 HIS 20 H -0.54 0.65 0.06 -0.55 8.41 8.04 1prvA2 HIS 20 HA -0.01 -0.04 0.31 -0.75 4.63 4.14 1prvA2 HIS 20 HB2 -0.02 0.26 0.05 -0.04 3.26 3.51 1prvA2 HIS 20 HB3 0.01 -0.35 -0.30 -0.04 3.20 2.52 1prvA2 HIS 20 HD2 0.00 0.07 -0.11 -0.04 6.97 6.89 1prvA2 HIS 20 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.65 1prvA2 VAL 21 H -0.09 0.47 -0.38 -0.55 8.24 7.69 1prvA2 VAL 21 HA -0.01 0.06 0.21 -0.75 4.13 3.64 1prvA2 VAL 21 HB -0.40 0.15 0.02 -0.04 2.12 1.85 1prvA2 VAL 21 HG13 -1.03 -0.00 -0.10 -0.04 0.97 -0.21 1prvA2 VAL 21 HG23 -0.18 -0.00 -0.00 -0.04 0.95 0.72 1prvA2 ILE 22 H -0.10 0.35 -0.58 -0.55 8.25 7.37 1prvA2 ILE 22 HA 0.23 0.05 0.43 -0.75 4.18 4.13 1prvA2 ILE 22 HB 0.02 0.07 0.09 -0.04 1.89 2.03 1prvA2 ILE 22 HG12 -0.19 0.22 0.15 -0.04 1.49 1.64 1prvA2 ILE 22 HG13 -0.05 -0.09 0.05 -0.04 1.21 1.08 1prvA2 ILE 22 HG23 0.16 -0.02 -0.01 -0.04 0.93 1.01 1prvA2 ILE 22 HD13 -0.32 -0.03 -0.10 -0.04 0.88 0.39 1prvA2 ASN 23 H 0.08 0.21 -0.13 -0.55 8.53 8.14 1prvA2 ASN 23 HA 0.09 0.16 0.77 -0.75 4.76 5.02 1prvA2 ASN 23 HB2 0.07 -0.04 -0.01 -0.04 2.88 2.86 1prvA2 ASN 23 HB3 0.07 -0.01 0.00 -0.04 2.79 2.81 1prvA2 ASN 23 HD21 0.07 0.00 -0.10 -0.04 7.03 6.96 1prvA2 ASN 23 HD22 0.16 -0.09 0.01 -0.04 7.74 7.77 1prvA2 LYS 24 H 0.10 0.61 0.03 -0.55 8.42 8.61 1prvA2 LYS 24 HA 0.08 0.15 0.55 -0.75 4.32 4.35 1prvA2 LYS 24 HB2 0.05 0.15 -0.13 -0.04 1.87 1.90 1prvA2 LYS 24 HB3 0.04 -0.20 0.12 -0.04 1.79 1.70 1prvA2 LYS 24 HG2 0.03 -0.25 -0.01 -0.04 1.46 1.19 1prvA2 LYS 24 HG3 0.04 0.09 0.03 -0.04 1.46 1.58 1prvA2 LYS 24 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 1prvA2 LYS 24 HD3 0.03 0.09 0.02 -0.04 1.68 1.77 1prvA2 LYS 24 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 1prvA2 LYS 24 HE3 0.00 -0.15 0.05 -0.04 2.99 2.85 1prvA2 THR 25 H 0.05 0.02 0.05 -0.55 8.28 7.86 1prvA2 THR 25 HA 0.09 0.06 -0.07 -0.75 4.39 3.71 1prvA2 THR 25 HB 0.02 -0.12 -0.25 -0.04 4.32 3.93 1prvA2 THR 25 HG23 0.06 -0.00 0.09 -0.04 1.22 1.32 1prvA2 ARG 26 H 0.01 0.09 0.09 -0.55 8.46 8.10 1prvA2 ARG 26 HA -0.03 0.02 0.33 -0.75 4.34 3.91 1prvA2 ARG 26 HB2 -0.46 -0.10 -0.12 -0.04 1.90 1.18 1prvA2 ARG 26 HB3 -0.43 0.20 0.19 -0.04 1.80 1.71 1prvA2 ARG 26 HG2 -0.12 0.04 0.13 -0.04 1.67 1.68 1prvA2 ARG 26 HG3 -0.18 -0.02 0.06 -0.04 1.67 1.50 1prvA2 ARG 26 HD2 -0.67 -0.02 0.00 -0.04 3.22 2.49 1prvA2 ARG 26 HD3 -0.44 0.01 0.04 -0.04 3.22 2.79 1prvA2 PHE 27 H 0.07 -0.05 -0.18 -0.55 8.34 7.63 1prvA2 PHE 27 HA 0.00 -0.05 0.35 -0.75 4.62 4.16 1prvA2 PHE 27 HB2 -0.02 -0.06 -0.22 -0.04 3.15 2.81 1prvA2 PHE 27 HB3 -0.01 0.20 0.28 -0.04 3.06 3.49 1prvA2 PHE 27 HD2 -0.00 -0.03 -0.14 -0.04 7.28 7.07 1prvA2 PHE 27 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.27 1prvA2 PHE 27 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 1prvA2 VAL 28 H -0.49 0.21 0.17 -0.55 8.24 7.58 1prvA2 VAL 28 HA 0.02 0.24 0.68 -0.75 4.13 4.31 1prvA2 VAL 28 HB -0.05 -0.27 0.10 -0.04 2.12 1.86 1prvA2 VAL 28 HG13 0.01 0.05 -0.22 -0.04 0.97 0.77 1prvA2 VAL 28 HG23 -0.08 0.01 -0.05 -0.04 0.95 0.78 1prvA2 ALA 29 H -0.03 0.14 0.10 -0.55 8.40 8.06 1prvA2 ALA 29 HA -0.08 0.28 0.77 -0.75 4.34 4.56 1prvA2 ALA 29 HB3 0.02 0.03 0.14 -0.04 1.41 1.56 1prvA2 GLU 30 H -0.08 0.11 -0.48 -0.55 8.60 7.60 1prvA2 GLU 30 HA -0.02 0.07 0.33 -0.75 4.29 3.92 1prvA2 GLU 30 HB2 -0.02 0.18 0.22 -0.04 2.09 2.42 1prvA2 GLU 30 HB3 -0.01 0.05 0.03 -0.04 1.99 2.02 1prvA2 GLU 30 HG2 -0.05 0.01 -0.03 -0.04 2.34 2.22 1prvA2 GLU 30 HG3 -0.07 -0.02 -0.33 -0.04 2.34 1.87 1prvA2 GLU 31 H -0.01 0.78 0.27 -0.55 8.60 9.08 1prvA2 GLU 31 HA 0.01 0.07 0.36 -0.75 4.29 3.98 1prvA2 GLU 31 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 1prvA2 GLU 31 HB3 0.00 0.04 0.05 -0.04 1.99 2.04 1prvA2 GLU 31 HG2 0.00 -0.01 0.08 -0.04 2.34 2.37 1prvA2 GLU 31 HG3 -0.00 0.10 0.19 -0.04 2.34 2.59 1prvA2 THR 32 H -0.02 0.00 -0.56 -0.55 8.28 7.15 1prvA2 THR 32 HA -0.03 0.16 0.37 -0.75 4.39 4.14 1prvA2 THR 32 HB -0.04 0.09 -0.07 -0.04 4.32 4.26 1prvA2 THR 32 HG23 -0.01 0.05 -0.02 -0.04 1.22 1.21 1prvA2 ARG 33 H -0.03 -0.03 -0.17 -0.55 8.46 7.68 1prvA2 ARG 33 HA -0.15 0.08 0.34 -0.75 4.34 3.86 1prvA2 ARG 33 HB2 -0.00 -0.05 0.09 -0.04 1.90 1.89 1prvA2 ARG 33 HB3 0.04 0.06 0.13 -0.04 1.80 1.99 1prvA2 ARG 33 HG2 0.11 0.01 0.01 -0.04 1.67 1.76 1prvA2 ARG 33 HG3 0.17 0.07 0.01 -0.04 1.67 1.88 1prvA2 ARG 33 HD2 0.14 -0.04 -0.06 -0.04 3.22 3.22 1prvA2 ARG 33 HD3 0.31 0.01 -0.47 -0.04 3.22 3.03 1prvA2 ASN 34 H 0.04 0.53 -0.22 -0.55 8.53 8.34 1prvA2 ASN 34 HA 0.22 0.06 0.38 -0.75 4.76 4.67 1prvA2 ASN 34 HB2 0.04 0.03 0.08 -0.04 2.88 2.99 1prvA2 ASN 34 HB3 0.07 0.01 -0.02 -0.04 2.79 2.80 1prvA2 ASN 34 HD21 0.03 -0.03 -0.17 -0.04 7.03 6.82 1prvA2 ASN 34 HD22 0.03 -0.03 -0.10 -0.04 7.74 7.59 1prvA2 ALA 35 H 0.01 0.60 -0.12 -0.55 8.40 8.35 1prvA2 ALA 35 HA 0.02 0.00 0.39 -0.75 4.34 3.99 1prvA2 ALA 35 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 1prvA2 VAL 36 H -0.10 0.64 -0.21 -0.55 8.24 8.02 1prvA2 VAL 36 HA -0.15 -0.05 0.35 -0.75 4.13 3.52 1prvA2 VAL 36 HB -0.39 0.17 0.15 -0.04 2.12 2.00 1prvA2 VAL 36 HG13 -0.60 -0.00 -0.12 -0.04 0.97 0.20 1prvA2 VAL 36 HG23 -0.20 -0.01 -0.06 -0.04 0.95 0.63 1prvA2 TRP 37 H -0.08 0.53 -0.10 -0.55 7.97 7.77 1prvA2 TRP 37 HA -0.01 0.01 0.36 -0.75 4.62 4.24 1prvA2 TRP 37 HB2 -0.00 0.10 0.16 -0.04 3.23 3.45 1prvA2 TRP 37 HB3 0.00 -0.03 -0.00 -0.04 3.23 3.16 1prvA2 TRP 37 HD1 -0.01 -0.05 -0.09 -0.04 7.22 7.03 1prvA2 TRP 37 HE1 -0.00 -0.00 -0.01 -0.04 10.20 10.14 1prvA2 TRP 37 HE3 0.01 -0.06 -0.01 -0.04 7.59 7.49 1prvA2 TRP 37 HZ2 0.01 0.27 -0.00 -0.04 7.44 7.68 1prvA2 TRP 37 HZ3 0.03 -0.01 -0.05 -0.04 7.13 7.06 1prvA2 TRP 37 HH2 0.02 0.04 -0.01 -0.04 7.19 7.20 1prvA2 ALA 38 H 0.16 0.59 -0.22 -0.55 8.40 8.38 1prvA2 ALA 38 HA 0.11 0.02 0.38 -0.75 4.34 4.09 1prvA2 ALA 38 HB3 0.06 0.03 0.10 -0.04 1.41 1.55 1prvA2 ALA 39 H 0.03 0.69 -0.03 -0.55 8.40 8.53 1prvA2 ALA 39 HA 0.01 0.02 0.44 -0.75 4.34 4.06 1prvA2 ALA 39 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 1prvA2 ILE 40 H 0.03 0.66 -0.13 -0.55 8.25 8.27 1prvA2 ILE 40 HA 0.07 -0.10 0.32 -0.75 4.18 3.72 1prvA2 ILE 40 HB 0.20 0.12 0.13 -0.04 1.89 2.30 1prvA2 ILE 40 HG12 -0.25 -0.10 -0.02 -0.04 1.49 1.07 1prvA2 ILE 40 HG13 -0.17 0.02 0.01 -0.04 1.21 1.02 1prvA2 ILE 40 HG23 0.31 0.00 -0.20 -0.04 0.93 1.00 1prvA2 ILE 40 HD13 -0.31 -0.01 -0.13 -0.04 0.88 0.39 1prvA2 LYS 41 H 0.16 0.55 -0.29 -0.55 8.42 8.29 1prvA2 LYS 41 HA 0.20 0.05 0.49 -0.75 4.32 4.31 1prvA2 LYS 41 HB2 0.12 0.11 0.15 -0.04 1.87 2.22 1prvA2 LYS 41 HB3 0.11 -0.06 0.03 -0.04 1.79 1.84 1prvA2 LYS 41 HG2 0.22 0.00 0.01 -0.04 1.46 1.65 1prvA2 LYS 41 HG3 0.11 -0.06 -0.02 -0.04 1.46 1.44 1prvA2 LYS 41 HD2 0.05 -0.03 0.01 -0.04 1.69 1.68 1prvA2 LYS 41 HD3 0.11 0.01 -0.00 -0.04 1.68 1.76 1prvA2 LYS 41 HE2 0.06 -0.00 -0.05 -0.04 2.99 2.96 1prvA2 LYS 41 HE3 -0.07 -0.02 -0.02 -0.04 2.99 2.83 1prvA2 GLU 42 H 0.08 0.46 -0.10 -0.55 8.60 8.49 1prvA2 GLU 42 HA 0.04 0.02 0.44 -0.75 4.29 4.04 1prvA2 GLU 42 HB2 0.03 0.06 0.14 -0.04 2.09 2.27 1prvA2 GLU 42 HB3 -0.00 -0.01 0.25 -0.04 1.99 2.20 1prvA2 GLU 42 HG2 -0.05 0.03 -0.18 -0.04 2.34 2.10 1prvA2 GLU 42 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 1prvA2 LEU 43 H -0.02 0.59 0.06 -0.55 8.37 8.45 1prvA2 LEU 43 HA -0.26 0.14 0.56 -0.75 4.35 4.04 1prvA2 LEU 43 HB2 0.02 -0.09 0.05 -0.04 1.64 1.57 1prvA2 LEU 43 HB3 -0.02 0.09 0.12 -0.04 1.64 1.79 1prvA2 LEU 43 HG -0.03 -0.03 0.07 -0.04 1.64 1.61 1prvA2 LEU 43 HD13 -0.01 -0.00 0.05 -0.04 0.93 0.93 1prvA2 LEU 43 HD23 -0.06 0.02 -0.04 -0.04 0.89 0.76 1prvA2 HIS 44 H 0.07 0.13 -0.82 -0.55 8.41 7.25 1prvA2 HIS 44 HA 0.09 0.08 0.30 -0.75 4.63 4.34 1prvA2 HIS 44 HB2 0.04 0.11 0.07 -0.04 3.26 3.44 1prvA2 HIS 44 HB3 0.04 -0.09 0.11 -0.04 3.20 3.21 1prvA2 HIS 44 HD2 0.02 -0.01 -0.07 -0.04 6.97 6.87 1prvA2 HIS 44 HE1 0.03 -0.06 0.08 -0.04 7.75 7.76 1prvA2 TYR 45 H 0.18 0.01 -0.60 -0.55 8.29 7.33 1prvA2 TYR 45 HA 0.02 -0.07 0.06 -0.75 4.56 3.82 1prvA2 TYR 45 HB2 0.05 -0.07 0.02 -0.04 3.06 3.01 1prvA2 TYR 45 HB3 0.07 0.12 -0.13 -0.04 2.98 3.01 1prvA2 TYR 45 HD2 0.03 0.05 -0.09 -0.04 7.15 7.10 1prvA2 TYR 45 HE2 0.00 -0.05 0.01 -0.04 6.85 6.77 1prvA2 SER 46 H 0.08 0.25 -0.29 -0.55 8.46 7.96 1prvA2 SER 46 HA -0.07 0.12 0.55 -0.75 4.49 4.34 1prvA2 SER 46 HB2 0.02 0.02 0.12 -0.04 3.95 4.06 1prvA2 SER 46 HB3 0.00 -0.01 0.01 -0.04 3.93 3.90 1prvA2 PRO 47 HA -0.13 -0.03 0.47 -0.51 4.44 4.24 1prvA2 PRO 47 HB2 -0.08 -0.00 0.04 -0.04 2.28 2.20 1prvA2 PRO 47 HB3 -0.18 -0.01 0.11 -0.04 2.02 1.90 1prvA2 PRO 47 HG2 -0.09 -0.04 0.13 -0.04 2.03 1.99 1prvA2 PRO 47 HG3 -0.19 0.06 0.12 -0.04 2.03 1.99 1prvA2 PRO 47 HD2 -0.10 0.08 0.24 -0.04 3.68 3.86 1prvA2 PRO 47 HD3 -0.26 0.41 0.39 -0.04 3.65 4.15 1prvA2 SER 48 H -0.05 0.08 0.02 -0.55 8.46 7.96 1prvA2 SER 48 HA -0.02 0.14 0.57 -0.75 4.49 4.43 1prvA2 SER 48 HB2 -0.02 0.04 -0.07 -0.04 3.95 3.86 1prvA2 SER 48 HB3 -0.01 -0.10 0.05 -0.04 3.93 3.83 1prvA2 ALA 49 H -0.01 -0.03 0.07 -0.55 8.40 7.89 1prvA2 ALA 49 HA 0.00 0.21 0.62 -0.75 4.34 4.42 1prvA2 ALA 49 HB3 0.00 0.04 -0.04 -0.04 1.41 1.38 1prvA2 VAL 50 H -0.00 0.04 0.13 -0.55 8.24 7.86 1prvA2 VAL 50 HA 0.00 0.17 0.52 -0.75 4.13 4.06 1prvA2 VAL 50 HB -0.00 0.05 0.18 -0.04 2.12 2.30 1prvA2 VAL 50 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 1prvA2 VAL 50 HG23 -0.00 -0.00 0.14 -0.04 0.95 1.04 1prvA2 ALA 51 H 0.00 0.60 0.22 -0.55 8.40 8.67 1prvA2 ALA 51 HA -0.00 0.08 0.53 -0.75 4.34 4.20 1prvA2 ALA 51 HB3 -0.00 0.01 -0.16 -0.04 1.41 1.21 1prvA2 ARG 52 H 0.00 0.24 0.10 -0.55 8.46 8.25 1prvA2 ARG 52 HA 0.00 0.14 0.66 -0.75 4.34 4.39 1prvA2 ARG 52 HB2 0.00 -0.03 -0.26 -0.04 1.90 1.58 1prvA2 ARG 52 HB3 0.01 0.08 0.05 -0.04 1.80 1.90 1prvA2 ARG 52 HG2 0.01 -0.15 0.17 -0.04 1.67 1.66 1prvA2 ARG 52 HG3 0.00 0.03 0.10 -0.04 1.67 1.77 1prvA2 ARG 52 HD2 -0.00 -0.07 -0.05 -0.04 3.22 3.06 1prvA2 ARG 52 HD3 0.00 0.05 -0.03 -0.04 3.22 3.21 1prvA2 SER 53 H 0.01 0.25 0.09 -0.55 8.46 8.27 1prvA2 SER 53 HA 0.02 0.11 0.52 -0.75 4.49 4.38 1prvA2 SER 53 HB2 0.01 0.18 -0.03 -0.04 3.95 4.07 1prvA2 SER 53 HB3 0.01 -0.13 0.04 -0.04 3.93 3.81 1prvA2 LEU 54 H 0.02 0.05 0.17 -0.55 8.37 8.07 1prvA2 LEU 54 HA 0.04 0.15 0.68 -0.75 4.35 4.47 1prvA2 LEU 54 HB2 0.01 -0.04 0.15 -0.04 1.64 1.72 1prvA2 LEU 54 HB3 0.01 0.06 0.11 -0.04 1.64 1.78 1prvA2 LEU 54 HG 0.03 0.03 0.07 -0.04 1.64 1.73 1prvA2 LEU 54 HD13 0.02 0.00 -0.09 -0.04 0.93 0.82 1prvA2 LEU 54 HD23 0.01 -0.00 0.03 -0.04 0.89 0.88 1prvA2 LYS 55 H -0.00 0.06 0.14 -0.55 8.42 8.07 1prvA2 LYS 55 HA -0.04 0.12 0.41 -0.75 4.32 4.06 1prvA2 LYS 55 HB2 -0.06 -0.00 0.06 -0.04 1.87 1.83 1prvA2 LYS 55 HB3 -0.10 -0.04 0.17 -0.04 1.79 1.78 1prvA2 LYS 55 HG2 -0.23 0.07 0.03 -0.04 1.46 1.28 1prvA2 LYS 55 HG3 -0.10 -0.04 0.10 -0.04 1.46 1.38 1prvA2 LYS 55 HD2 -0.34 -0.00 0.05 -0.04 1.69 1.35 1prvA2 LYS 55 HD3 -0.85 0.08 0.03 -0.04 1.68 0.89 1prvA2 LYS 55 HE2 -0.13 0.01 0.03 -0.04 2.99 2.86 1prvA2 LYS 55 HE3 -0.08 -0.05 0.04 -0.04 2.99 2.85 1prvA2 VAL 56 H -0.04 0.15 0.06 -0.55 8.24 7.85 1prvA2 VAL 56 HA -0.02 0.24 0.67 -0.75 4.13 4.27 1prvA2 VAL 56 HB -0.01 0.01 0.06 -0.04 2.12 2.14 1prvA2 VAL 56 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.82 1prvA2 VAL 56 HG23 -0.02 0.01 0.06 -0.04 0.95 0.95