============================================================================= 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 19.717 27.835 -7.541 -99.200 -91.000 PHE 27 1.000 22.501 38.874 -9.723 -99.200 -91.000 TRP 37 1.040 11.494 35.793 -1.357 -99.200 -91.000 TRP6 37 1.020 12.145 34.218 0.327 -99.200 -91.000 HIS 44 0.900 -2.201 30.915 2.495 -99.200 -91.000 TYR 45 0.840 5.615 26.131 -0.179 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prvA17 MET 1 HA -0.00 -0.02 0.14 -0.75 4.52 3.89 1prvA17 MET 1 HB2 0.00 0.00 0.11 -0.04 2.15 2.22 1prvA17 MET 1 HB3 0.00 0.00 0.06 -0.04 2.03 2.06 1prvA17 MET 1 HG2 0.01 -0.03 0.05 -0.04 2.63 2.62 1prvA17 MET 1 HG3 0.01 -0.00 0.06 -0.04 2.56 2.58 1prvA17 MET 1 HE3 0.01 -0.00 0.00 -0.04 2.10 2.07 1prvA17 ALA 2 H -0.00 0.14 -0.02 -0.55 8.40 7.97 1prvA17 ALA 2 HA 0.00 0.13 0.59 -0.75 4.34 4.30 1prvA17 ALA 2 HB3 0.03 -0.02 0.01 -0.04 1.41 1.39 1prvA17 THR 3 H 0.04 0.10 0.14 -0.55 8.28 8.00 1prvA17 THR 3 HA -0.13 0.05 0.47 -0.75 4.39 4.03 1prvA17 THR 3 HB -0.33 0.08 0.12 -0.04 4.32 4.15 1prvA17 THR 3 HG23 -0.11 0.04 -0.18 -0.04 1.22 0.93 1prvA17 ILE 4 H 0.22 0.19 0.10 -0.55 8.25 8.21 1prvA17 ILE 4 HA 0.23 -0.02 0.37 -0.75 4.18 4.01 1prvA17 ILE 4 HB -0.00 0.14 -0.38 -0.04 1.89 1.61 1prvA17 ILE 4 HG12 0.07 -0.04 0.05 -0.04 1.49 1.53 1prvA17 ILE 4 HG13 0.01 0.08 0.02 -0.04 1.21 1.28 1prvA17 ILE 4 HG23 0.01 0.02 -0.04 -0.04 0.93 0.88 1prvA17 ILE 4 HD13 0.02 -0.03 0.09 -0.04 0.88 0.91 1prvA17 LYS 5 H 0.06 0.51 -1.14 -0.55 8.42 7.30 1prvA17 LYS 5 HA 0.01 0.09 0.41 -0.75 4.32 4.07 1prvA17 LYS 5 HB2 0.03 -0.12 -0.02 -0.04 1.87 1.73 1prvA17 LYS 5 HB3 0.01 0.05 -0.05 -0.04 1.79 1.76 1prvA17 LYS 5 HG2 0.00 -0.03 -0.00 -0.04 1.46 1.39 1prvA17 LYS 5 HG3 0.01 0.23 0.01 -0.04 1.46 1.67 1prvA17 LYS 5 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1prvA17 LYS 5 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1prvA17 LYS 5 HE2 -0.00 -0.07 0.02 -0.04 2.99 2.90 1prvA17 LYS 5 HE3 -0.00 0.14 0.06 -0.04 2.99 3.14 1prvA17 ASP 6 H 0.08 0.10 -0.13 -0.55 8.40 7.91 1prvA17 ASP 6 HA 0.01 0.15 0.26 -0.75 4.63 4.30 1prvA17 ASP 6 HB2 0.08 -0.08 0.01 -0.04 2.71 2.67 1prvA17 ASP 6 HB3 0.03 0.13 -0.02 -0.04 2.70 2.80 1prvA17 VAL 7 H 0.00 0.02 -0.33 -0.55 8.24 7.39 1prvA17 VAL 7 HA -0.15 0.12 0.30 -0.75 4.13 3.64 1prvA17 VAL 7 HB -0.13 -0.03 -0.00 -0.04 2.12 1.92 1prvA17 VAL 7 HG13 -0.24 0.02 -0.10 -0.04 0.97 0.62 1prvA17 VAL 7 HG23 -0.76 -0.00 -0.12 -0.04 0.95 0.02 1prvA17 ALA 8 H -0.03 0.34 -0.29 -0.55 8.40 7.88 1prvA17 ALA 8 HA -0.09 -0.12 0.31 -0.75 4.34 3.69 1prvA17 ALA 8 HB3 -0.04 -0.01 0.17 -0.04 1.41 1.49 1prvA17 LYS 9 H -0.03 0.66 -0.20 -0.55 8.42 8.29 1prvA17 LYS 9 HA -0.04 0.13 0.46 -0.75 4.32 4.12 1prvA17 LYS 9 HB2 -0.02 0.10 0.05 -0.04 1.87 1.96 1prvA17 LYS 9 HB3 -0.02 -0.02 0.05 -0.04 1.79 1.76 1prvA17 LYS 9 HG2 -0.02 0.02 0.02 -0.04 1.46 1.43 1prvA17 LYS 9 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 1prvA17 LYS 9 HD2 -0.00 -0.06 -0.15 -0.04 1.69 1.43 1prvA17 LYS 9 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1prvA17 LYS 9 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1prvA17 LYS 9 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1prvA17 ARG 10 H -0.06 0.33 -0.50 -0.55 8.46 7.68 1prvA17 ARG 10 HA -0.04 0.05 0.43 -0.75 4.34 4.03 1prvA17 ARG 10 HB2 -0.07 -0.01 0.11 -0.04 1.90 1.89 1prvA17 ARG 10 HB3 -0.08 0.10 0.09 -0.04 1.80 1.86 1prvA17 ARG 10 HG2 -0.06 0.02 -0.05 -0.04 1.67 1.53 1prvA17 ARG 10 HG3 -0.05 -0.04 -0.21 -0.04 1.67 1.33 1prvA17 ARG 10 HD2 -0.04 0.01 0.03 -0.04 3.22 3.18 1prvA17 ARG 10 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.12 1prvA17 ALA 11 H -0.07 0.31 -0.25 -0.55 8.40 7.84 1prvA17 ALA 11 HA -0.04 0.15 0.70 -0.75 4.34 4.39 1prvA17 ALA 11 HB3 -0.07 -0.02 0.04 -0.04 1.41 1.31 1prvA17 ASN 12 H -0.05 0.11 -0.82 -0.55 8.53 7.22 1prvA17 ASN 12 HA -0.03 0.03 0.36 -0.75 4.76 4.37 1prvA17 ASN 12 HB2 -0.03 0.05 -0.11 -0.04 2.88 2.75 1prvA17 ASN 12 HB3 -0.03 0.04 0.26 -0.04 2.79 3.01 1prvA17 ASN 12 HD21 -0.03 -0.05 0.06 -0.04 7.03 6.98 1prvA17 ASN 12 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.67 1prvA17 VAL 13 H -0.05 0.34 0.29 -0.55 8.24 8.28 1prvA17 VAL 13 HA -0.05 0.05 0.33 -0.75 4.13 3.70 1prvA17 VAL 13 HB -0.10 -0.16 -0.01 -0.04 2.12 1.81 1prvA17 VAL 13 HG13 -0.11 0.02 0.05 -0.04 0.97 0.89 1prvA17 VAL 13 HG23 -0.07 0.03 -0.06 -0.04 0.95 0.81 1prvA17 SER 14 H -0.09 -0.17 0.06 -0.55 8.46 7.71 1prvA17 SER 14 HA -0.05 0.17 0.45 -0.75 4.49 4.32 1prvA17 SER 14 HB2 -0.05 -0.08 -0.12 -0.04 3.95 3.66 1prvA17 SER 14 HB3 -0.04 0.00 0.13 -0.04 3.93 3.98 1prvA17 THR 15 H -0.06 0.29 0.10 -0.55 8.28 8.07 1prvA17 THR 15 HA -0.05 0.04 0.36 -0.75 4.39 3.98 1prvA17 THR 15 HB -0.03 0.02 0.12 -0.04 4.32 4.38 1prvA17 THR 15 HG23 -0.02 0.02 -0.00 -0.04 1.22 1.18 1prvA17 THR 16 H -0.14 0.04 -0.98 -0.55 8.28 6.65 1prvA17 THR 16 HA -0.20 0.18 0.66 -0.75 4.39 4.28 1prvA17 THR 16 HB -0.77 0.01 -0.05 -0.04 4.32 3.47 1prvA17 THR 16 HG23 -0.07 0.05 0.03 -0.04 1.22 1.19 1prvA17 THR 17 H -0.23 0.03 -0.04 -0.55 8.28 7.49 1prvA17 THR 17 HA -0.24 0.11 0.29 -0.75 4.39 3.80 1prvA17 THR 17 HB -0.15 0.03 0.05 -0.04 4.32 4.21 1prvA17 THR 17 HG23 -0.13 0.02 -0.10 -0.04 1.22 0.98 1prvA17 VAL 18 H -0.14 0.06 -0.45 -0.55 8.24 7.15 1prvA17 VAL 18 HA -0.21 0.08 0.32 -0.75 4.13 3.56 1prvA17 VAL 18 HB -0.06 0.09 0.03 -0.04 2.12 2.14 1prvA17 VAL 18 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.82 1prvA17 VAL 18 HG23 -0.09 -0.00 -0.06 -0.04 0.95 0.76 1prvA17 SER 19 H -0.07 0.22 -0.17 -0.55 8.46 7.90 1prvA17 SER 19 HA 0.01 0.04 0.40 -0.75 4.49 4.18 1prvA17 SER 19 HB2 0.08 0.09 0.16 -0.04 3.95 4.24 1prvA17 SER 19 HB3 0.07 0.01 0.07 -0.04 3.93 4.03 1prvA17 HIS 20 H 0.06 0.63 -0.18 -0.55 8.41 8.37 1prvA17 HIS 20 HA -0.03 -0.02 0.38 -0.75 4.63 4.21 1prvA17 HIS 20 HB2 -0.07 0.03 0.08 -0.04 3.26 3.26 1prvA17 HIS 20 HB3 -0.05 0.03 -0.02 -0.04 3.20 3.11 1prvA17 HIS 20 HD2 -0.03 -0.07 -0.06 -0.04 6.97 6.76 1prvA17 HIS 20 HE1 -0.04 0.02 -0.06 -0.04 7.75 7.62 1prvA17 VAL 21 H -0.06 0.58 -0.15 -0.55 8.24 8.06 1prvA17 VAL 21 HA -0.03 -0.00 0.41 -0.75 4.13 3.76 1prvA17 VAL 21 HB -0.39 0.12 0.20 -0.04 2.12 2.02 1prvA17 VAL 21 HG13 -1.07 -0.01 -0.10 -0.04 0.97 -0.25 1prvA17 VAL 21 HG23 -0.20 -0.02 0.04 -0.04 0.95 0.73 1prvA17 ILE 22 H -0.14 0.51 -0.05 -0.55 8.25 8.01 1prvA17 ILE 22 HA 0.27 0.04 0.41 -0.75 4.18 4.15 1prvA17 ILE 22 HB 0.02 0.02 0.15 -0.04 1.89 2.03 1prvA17 ILE 22 HG12 0.02 -0.02 0.01 -0.04 1.49 1.46 1prvA17 ILE 22 HG13 -0.34 0.03 0.07 -0.04 1.21 0.93 1prvA17 ILE 22 HG23 0.16 -0.00 -0.10 -0.04 0.93 0.95 1prvA17 ILE 22 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.76 1prvA17 ASN 23 H 0.05 0.58 -0.02 -0.55 8.53 8.59 1prvA17 ASN 23 HA 0.07 0.02 0.37 -0.75 4.76 4.46 1prvA17 ASN 23 HB2 0.04 -0.01 0.13 -0.04 2.88 3.01 1prvA17 ASN 23 HB3 0.03 -0.09 0.08 -0.04 2.79 2.77 1prvA17 ASN 23 HD21 0.03 -0.02 0.02 -0.04 7.03 7.02 1prvA17 ASN 23 HD22 0.02 -0.01 -0.00 -0.04 7.74 7.70 1prvA17 LYS 24 H 0.07 0.33 -0.48 -0.55 8.42 7.79 1prvA17 LYS 24 HA 0.09 0.01 0.24 -0.75 4.32 3.91 1prvA17 LYS 24 HB2 0.13 0.10 -0.24 -0.04 1.87 1.82 1prvA17 LYS 24 HB3 0.08 0.14 0.25 -0.04 1.79 2.21 1prvA17 LYS 24 HG2 0.10 -0.10 0.03 -0.04 1.46 1.45 1prvA17 LYS 24 HG3 0.13 -0.03 0.03 -0.04 1.46 1.55 1prvA17 LYS 24 HD2 0.06 0.02 0.07 -0.04 1.69 1.81 1prvA17 LYS 24 HD3 0.07 -0.08 0.02 -0.04 1.68 1.66 1prvA17 LYS 24 HE2 0.08 -0.04 0.01 -0.04 2.99 3.00 1prvA17 LYS 24 HE3 0.08 0.11 0.00 -0.04 2.99 3.14 1prvA17 THR 25 H -0.01 0.21 -0.03 -0.55 8.28 7.90 1prvA17 THR 25 HA -0.02 0.14 0.41 -0.75 4.39 4.16 1prvA17 THR 25 HB -0.09 0.00 -0.00 -0.04 4.32 4.20 1prvA17 THR 25 HG23 -0.38 -0.01 -0.05 -0.04 1.22 0.74 1prvA17 ARG 26 H -0.03 0.16 -0.19 -0.55 8.46 7.84 1prvA17 ARG 26 HA -0.00 0.09 0.54 -0.75 4.34 4.22 1prvA17 ARG 26 HB2 -0.15 0.01 -0.36 -0.04 1.90 1.35 1prvA17 ARG 26 HB3 -0.15 -0.05 -0.05 -0.04 1.80 1.51 1prvA17 ARG 26 HG2 -0.11 0.04 0.11 -0.04 1.67 1.68 1prvA17 ARG 26 HG3 -0.15 -0.04 -0.02 -0.04 1.67 1.42 1prvA17 ARG 26 HD2 -0.40 0.00 -0.14 -0.04 3.22 2.64 1prvA17 ARG 26 HD3 -0.74 -0.03 -0.02 -0.04 3.22 2.40 1prvA17 PHE 27 H 0.24 0.14 0.06 -0.55 8.34 8.23 1prvA17 PHE 27 HA 0.04 0.02 0.40 -0.75 4.62 4.32 1prvA17 PHE 27 HB2 0.03 0.00 0.12 -0.04 3.15 3.26 1prvA17 PHE 27 HB3 0.02 0.04 0.12 -0.04 3.06 3.21 1prvA17 PHE 27 HD2 0.01 0.10 -0.05 -0.04 7.28 7.30 1prvA17 PHE 27 HE2 0.01 0.00 -0.04 -0.04 7.38 7.31 1prvA17 PHE 27 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 1prvA17 VAL 28 H 0.16 0.05 0.19 -0.55 8.24 8.09 1prvA17 VAL 28 HA -0.08 0.29 0.77 -0.75 4.13 4.36 1prvA17 VAL 28 HB 0.03 -0.21 -0.00 -0.04 2.12 1.89 1prvA17 VAL 28 HG13 -0.03 0.01 0.02 -0.04 0.97 0.92 1prvA17 VAL 28 HG23 0.02 0.08 -0.05 -0.04 0.95 0.96 1prvA17 ALA 29 H 0.02 0.17 0.08 -0.55 8.40 8.13 1prvA17 ALA 29 HA 0.11 0.24 0.47 -0.75 4.34 4.40 1prvA17 ALA 29 HB3 0.03 0.03 0.18 -0.04 1.41 1.61 1prvA17 GLU 30 H 0.12 0.45 -0.78 -0.55 8.60 7.84 1prvA17 GLU 30 HA 0.09 0.09 0.34 -0.75 4.29 4.06 1prvA17 GLU 30 HB2 0.06 0.05 -0.34 -0.04 2.09 1.82 1prvA17 GLU 30 HB3 0.05 0.01 0.20 -0.04 1.99 2.21 1prvA17 GLU 30 HG2 0.06 -0.01 0.01 -0.04 2.34 2.35 1prvA17 GLU 30 HG3 0.06 0.03 0.04 -0.04 2.34 2.43 1prvA17 GLU 31 H 0.04 0.64 0.44 -0.55 8.60 9.18 1prvA17 GLU 31 HA 0.04 0.06 0.39 -0.75 4.29 4.03 1prvA17 GLU 31 HB2 0.02 0.11 0.19 -0.04 2.09 2.37 1prvA17 GLU 31 HB3 0.01 0.03 -0.01 -0.04 1.99 1.99 1prvA17 GLU 31 HG2 0.03 -0.02 0.09 -0.04 2.34 2.39 1prvA17 GLU 31 HG3 0.02 0.06 0.07 -0.04 2.34 2.44 1prvA17 THR 32 H 0.02 0.15 -0.49 -0.55 8.28 7.41 1prvA17 THR 32 HA -0.02 0.16 0.36 -0.75 4.39 4.13 1prvA17 THR 32 HB -0.01 -0.14 -0.03 -0.04 4.32 4.10 1prvA17 THR 32 HG23 -0.04 0.04 -0.01 -0.04 1.22 1.16 1prvA17 ARG 33 H 0.03 0.09 -0.45 -0.55 8.46 7.58 1prvA17 ARG 33 HA -0.11 0.08 0.45 -0.75 4.34 4.00 1prvA17 ARG 33 HB2 0.08 -0.14 0.08 -0.04 1.90 1.87 1prvA17 ARG 33 HB3 0.14 0.16 0.10 -0.04 1.80 2.16 1prvA17 ARG 33 HG2 0.43 0.02 -0.12 -0.04 1.67 1.97 1prvA17 ARG 33 HG3 -0.04 -0.02 0.07 -0.04 1.67 1.64 1prvA17 ARG 33 HD2 0.17 -0.13 0.06 -0.04 3.22 3.28 1prvA17 ARG 33 HD3 0.29 0.03 0.01 -0.04 3.22 3.51 1prvA17 ASN 34 H 0.09 0.52 -0.07 -0.55 8.53 8.53 1prvA17 ASN 34 HA 0.25 0.04 0.38 -0.75 4.76 4.67 1prvA17 ASN 34 HB2 0.09 0.01 0.06 -0.04 2.88 3.00 1prvA17 ASN 34 HB3 0.06 0.07 0.16 -0.04 2.79 3.04 1prvA17 ASN 34 HD21 0.04 -0.02 -0.02 -0.04 7.03 6.99 1prvA17 ASN 34 HD22 0.03 0.02 -0.05 -0.04 7.74 7.70 1prvA17 ALA 35 H 0.01 0.65 -0.21 -0.55 8.40 8.31 1prvA17 ALA 35 HA -0.00 0.02 0.35 -0.75 4.34 3.95 1prvA17 ALA 35 HB3 -0.03 0.04 0.04 -0.04 1.41 1.42 1prvA17 VAL 36 H -0.11 0.36 -0.33 -0.55 8.24 7.61 1prvA17 VAL 36 HA -0.18 0.02 0.39 -0.75 4.13 3.59 1prvA17 VAL 36 HB -0.42 0.17 0.18 -0.04 2.12 2.01 1prvA17 VAL 36 HG13 -0.55 -0.02 -0.15 -0.04 0.97 0.21 1prvA17 VAL 36 HG23 -0.19 0.03 -0.06 -0.04 0.95 0.69 1prvA17 TRP 37 H -0.13 0.56 -0.04 -0.55 7.97 7.81 1prvA17 TRP 37 HA -0.05 -0.01 0.38 -0.75 4.62 4.19 1prvA17 TRP 37 HB2 -0.02 0.09 0.14 -0.04 3.23 3.39 1prvA17 TRP 37 HB3 -0.02 -0.02 0.01 -0.04 3.23 3.16 1prvA17 TRP 37 HD1 -0.00 -0.04 -0.17 -0.04 7.22 6.96 1prvA17 TRP 37 HE1 0.01 -0.01 -0.04 -0.04 10.20 10.12 1prvA17 TRP 37 HE3 -0.01 -0.04 0.02 -0.04 7.59 7.52 1prvA17 TRP 37 HZ2 0.02 0.19 -0.08 -0.04 7.44 7.53 1prvA17 TRP 37 HZ3 0.02 -0.02 -0.02 -0.04 7.13 7.06 1prvA17 TRP 37 HH2 0.02 0.04 -0.01 -0.04 7.19 7.21 1prvA17 ALA 38 H 0.11 0.62 -0.24 -0.55 8.40 8.34 1prvA17 ALA 38 HA 0.05 0.02 0.41 -0.75 4.34 4.06 1prvA17 ALA 38 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1prvA17 ALA 39 H -0.06 0.72 -0.03 -0.55 8.40 8.49 1prvA17 ALA 39 HA -0.10 -0.01 0.35 -0.75 4.34 3.83 1prvA17 ALA 39 HB3 -0.14 0.02 0.10 -0.04 1.41 1.34 1prvA17 ILE 40 H -0.15 0.53 -0.32 -0.55 8.25 7.77 1prvA17 ILE 40 HA -0.73 -0.10 0.33 -0.75 4.18 2.93 1prvA17 ILE 40 HB 0.04 0.24 0.17 -0.04 1.89 2.31 1prvA17 ILE 40 HG12 -0.43 -0.11 0.02 -0.04 1.49 0.92 1prvA17 ILE 40 HG13 -0.34 0.09 0.04 -0.04 1.21 0.97 1prvA17 ILE 40 HG23 0.16 -0.02 -0.12 -0.04 0.93 0.91 1prvA17 ILE 40 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 1prvA17 LYS 41 H -0.03 0.41 -0.05 -0.55 8.42 8.20 1prvA17 LYS 41 HA -0.03 0.08 0.62 -0.75 4.32 4.23 1prvA17 LYS 41 HB2 0.02 -0.01 0.10 -0.04 1.87 1.94 1prvA17 LYS 41 HB3 0.04 0.00 0.10 -0.04 1.79 1.89 1prvA17 LYS 41 HG2 -0.06 0.05 -0.37 -0.04 1.46 1.03 1prvA17 LYS 41 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.36 1prvA17 LYS 41 HD2 0.00 0.12 0.25 -0.04 1.69 2.02 1prvA17 LYS 41 HD3 -0.01 -0.05 0.06 -0.04 1.68 1.65 1prvA17 LYS 41 HE2 0.04 -0.04 0.01 -0.04 2.99 2.96 1prvA17 LYS 41 HE3 0.07 -0.00 -0.16 -0.04 2.99 2.86 1prvA17 GLU 42 H -0.13 0.55 -0.05 -0.55 8.60 8.41 1prvA17 GLU 42 HA -0.23 0.06 0.47 -0.75 4.29 3.83 1prvA17 GLU 42 HB2 -0.07 0.02 0.07 -0.04 2.09 2.07 1prvA17 GLU 42 HB3 -0.09 -0.06 0.04 -0.04 1.99 1.83 1prvA17 GLU 42 HG2 -0.05 0.01 -0.20 -0.04 2.34 2.06 1prvA17 GLU 42 HG3 -0.04 -0.01 0.02 -0.04 2.34 2.27 1prvA17 LEU 43 H -0.16 0.54 -0.01 -0.55 8.37 8.19 1prvA17 LEU 43 HA -0.01 0.11 0.47 -0.75 4.35 4.17 1prvA17 LEU 43 HB2 -0.06 0.03 0.04 -0.04 1.64 1.61 1prvA17 LEU 43 HB3 0.02 -0.04 0.04 -0.04 1.64 1.62 1prvA17 LEU 43 HG -0.08 0.00 0.09 -0.04 1.64 1.61 1prvA17 LEU 43 HD13 -0.06 -0.03 -0.08 -0.04 0.93 0.72 1prvA17 LEU 43 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 1prvA17 HIS 44 H -0.25 0.14 -0.61 -0.55 8.41 7.14 1prvA17 HIS 44 HA 0.12 0.05 0.33 -0.75 4.63 4.38 1prvA17 HIS 44 HB2 0.06 0.18 0.05 -0.04 3.26 3.50 1prvA17 HIS 44 HB3 0.06 -0.08 0.20 -0.04 3.20 3.34 1prvA17 HIS 44 HD2 0.03 -0.00 -0.15 -0.04 6.97 6.80 1prvA17 HIS 44 HE1 0.03 -0.11 0.06 -0.04 7.75 7.68 1prvA17 TYR 45 H 0.33 0.23 -0.17 -0.55 8.29 8.13 1prvA17 TYR 45 HA 0.04 0.18 0.30 -0.75 4.56 4.33 1prvA17 TYR 45 HB2 0.01 -0.17 0.14 -0.04 3.06 3.00 1prvA17 TYR 45 HB3 0.00 0.06 -0.00 -0.04 2.98 3.00 1prvA17 TYR 45 HD2 0.01 -0.05 -0.05 -0.04 7.15 7.01 1prvA17 TYR 45 HE2 0.01 -0.01 0.00 -0.04 6.85 6.81 1prvA17 SER 46 H 0.15 0.34 -0.97 -0.55 8.46 7.43 1prvA17 SER 46 HA 0.02 0.04 0.27 -0.75 4.49 4.07 1prvA17 SER 46 HB2 -0.05 0.02 0.07 -0.04 3.95 3.95 1prvA17 SER 46 HB3 -0.00 0.04 0.04 -0.04 3.93 3.97 1prvA17 PRO 47 HA -0.39 -0.01 0.35 -0.51 4.44 3.88 1prvA17 PRO 47 HB2 0.07 -0.00 -0.11 -0.04 2.28 2.21 1prvA17 PRO 47 HB3 0.23 -0.02 0.04 -0.04 2.02 2.23 1prvA17 PRO 47 HG2 0.13 0.05 -0.01 -0.04 2.03 2.15 1prvA17 PRO 47 HG3 0.30 0.04 -0.04 -0.04 2.03 2.28 1prvA17 PRO 47 HD2 0.07 0.13 0.09 -0.04 3.68 3.94 1prvA17 PRO 47 HD3 0.21 0.05 -0.09 -0.04 3.65 3.78 1prvA17 SER 48 H -0.09 0.03 0.14 -0.55 8.46 8.00 1prvA17 SER 48 HA -0.05 0.12 0.37 -0.75 4.49 4.18 1prvA17 SER 48 HB2 -0.00 -0.10 0.09 -0.04 3.95 3.90 1prvA17 SER 48 HB3 -0.02 0.12 0.00 -0.04 3.93 3.99 1prvA17 ALA 49 H 0.02 -0.03 -0.13 -0.55 8.40 7.72 1prvA17 ALA 49 HA 0.04 -0.04 0.28 -0.75 4.34 3.87 1prvA17 ALA 49 HB3 0.02 0.05 -0.05 -0.04 1.41 1.39 1prvA17 VAL 50 H 0.01 0.25 0.34 -0.55 8.24 8.30 1prvA17 VAL 50 HA 0.01 -0.06 0.48 -0.75 4.13 3.80 1prvA17 VAL 50 HB 0.01 -0.02 0.13 -0.04 2.12 2.20 1prvA17 VAL 50 HG13 -0.00 0.04 -0.04 -0.04 0.97 0.93 1prvA17 VAL 50 HG23 0.00 0.01 -0.01 -0.04 0.95 0.92 1prvA17 ALA 51 H 0.01 -0.13 0.19 -0.55 8.40 7.92 1prvA17 ALA 51 HA 0.00 0.14 0.54 -0.75 4.34 4.26 1prvA17 ALA 51 HB3 0.01 0.02 -0.09 -0.04 1.41 1.31 1prvA17 ARG 52 H 0.01 0.04 0.20 -0.55 8.46 8.16 1prvA17 ARG 52 HA 0.00 0.11 0.47 -0.75 4.34 4.16 1prvA17 ARG 52 HB2 0.01 -0.07 0.16 -0.04 1.90 1.95 1prvA17 ARG 52 HB3 0.01 0.03 0.05 -0.04 1.80 1.85 1prvA17 ARG 52 HG2 0.01 0.04 0.05 -0.04 1.67 1.73 1prvA17 ARG 52 HG3 0.01 -0.03 0.11 -0.04 1.67 1.71 1prvA17 ARG 52 HD2 0.01 -0.01 0.04 -0.04 3.22 3.22 1prvA17 ARG 52 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1prvA17 SER 53 H 0.00 -0.11 -0.04 -0.55 8.46 7.77 1prvA17 SER 53 HA 0.00 0.08 0.39 -0.75 4.49 4.21 1prvA17 SER 53 HB2 0.00 0.10 -0.09 -0.04 3.95 3.92 1prvA17 SER 53 HB3 0.00 0.01 0.01 -0.04 3.93 3.91 1prvA17 LEU 54 H 0.00 0.10 0.02 -0.55 8.37 7.95 1prvA17 LEU 54 HA 0.00 0.15 0.45 -0.75 4.35 4.20 1prvA17 LEU 54 HB2 0.00 -0.02 0.16 -0.04 1.64 1.74 1prvA17 LEU 54 HB3 -0.00 0.01 0.10 -0.04 1.64 1.71 1prvA17 LEU 54 HG 0.00 -0.04 0.06 -0.04 1.64 1.62 1prvA17 LEU 54 HD13 0.00 -0.00 0.03 -0.04 0.93 0.91 1prvA17 LEU 54 HD23 0.00 0.03 -0.03 -0.04 0.89 0.85 1prvA17 LYS 55 H -0.00 0.62 0.00 -0.55 8.42 8.49 1prvA17 LYS 55 HA -0.00 0.08 0.21 -0.75 4.32 3.85 1prvA17 LYS 55 HB2 -0.00 0.13 -0.05 -0.04 1.87 1.90 1prvA17 LYS 55 HB3 -0.00 -0.01 0.11 -0.04 1.79 1.84 1prvA17 LYS 55 HG2 -0.00 0.00 -0.08 -0.04 1.46 1.34 1prvA17 LYS 55 HG3 -0.00 -0.00 -0.07 -0.04 1.46 1.34 1prvA17 LYS 55 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1prvA17 LYS 55 HD3 -0.01 0.04 0.01 -0.04 1.68 1.69 1prvA17 LYS 55 HE2 -0.01 0.01 0.00 -0.04 2.99 2.96 1prvA17 LYS 55 HE3 -0.00 0.04 0.01 -0.04 2.99 2.99 1prvA17 VAL 56 H -0.00 0.14 0.13 -0.55 8.24 7.96 1prvA17 VAL 56 HA -0.00 0.03 0.18 -0.75 4.13 3.58 1prvA17 VAL 56 HB 0.00 0.08 -0.06 -0.04 2.12 2.10 1prvA17 VAL 56 HG13 0.00 -0.01 -0.32 -0.04 0.97 0.60 1prvA17 VAL 56 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92