============================================================================= 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 19.720 28.593 -7.780 -99.200 -91.000 PHE 27 1.000 21.919 39.418 -9.559 -99.200 -91.000 TRP 37 1.040 10.998 35.629 -1.074 -99.200 -91.000 TRP6 37 1.020 11.582 33.687 0.207 -99.200 -91.000 HIS 44 0.900 -2.486 29.342 0.682 -99.200 -91.000 TYR 45 0.840 6.918 24.411 2.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prvA15 MET 1 HA 0.01 -0.08 0.20 -0.75 4.52 3.89 1prvA15 MET 1 HB2 0.00 -0.07 0.06 -0.04 2.15 2.11 1prvA15 MET 1 HB3 0.00 0.00 0.06 -0.04 2.03 2.05 1prvA15 MET 1 HG2 0.00 0.00 0.01 -0.04 2.63 2.60 1prvA15 MET 1 HG3 0.01 -0.00 -0.25 -0.04 2.56 2.27 1prvA15 MET 1 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 1prvA15 ALA 2 H 0.01 0.03 0.10 -0.55 8.40 7.99 1prvA15 ALA 2 HA 0.02 0.00 0.38 -0.75 4.34 3.98 1prvA15 ALA 2 HB3 0.02 0.06 0.05 -0.04 1.41 1.49 1prvA15 THR 3 H 0.06 0.19 0.20 -0.55 8.28 8.17 1prvA15 THR 3 HA 0.14 0.06 0.35 -0.75 4.39 4.19 1prvA15 THR 3 HB 0.08 0.02 0.30 -0.04 4.32 4.68 1prvA15 THR 3 HG23 0.13 0.01 0.09 -0.04 1.22 1.42 1prvA15 ILE 4 H 0.37 0.24 0.13 -0.55 8.25 8.43 1prvA15 ILE 4 HA 0.01 0.06 0.32 -0.75 4.18 3.82 1prvA15 ILE 4 HB -0.17 0.05 0.13 -0.04 1.89 1.85 1prvA15 ILE 4 HG12 -0.09 -0.04 -0.06 -0.04 1.49 1.25 1prvA15 ILE 4 HG13 -0.18 0.01 0.05 -0.04 1.21 1.05 1prvA15 ILE 4 HG23 0.06 0.00 -0.05 -0.04 0.93 0.90 1prvA15 ILE 4 HD13 -0.21 0.02 -0.02 -0.04 0.88 0.64 1prvA15 LYS 5 H 0.06 0.12 -0.52 -0.55 8.42 7.52 1prvA15 LYS 5 HA -0.00 0.00 0.34 -0.75 4.32 3.90 1prvA15 LYS 5 HB2 0.03 0.24 0.02 -0.04 1.87 2.11 1prvA15 LYS 5 HB3 0.01 0.03 -0.06 -0.04 1.79 1.73 1prvA15 LYS 5 HG2 0.01 -0.05 0.00 -0.04 1.46 1.38 1prvA15 LYS 5 HG3 0.04 -0.07 0.02 -0.04 1.46 1.40 1prvA15 LYS 5 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 1prvA15 LYS 5 HD3 0.02 0.15 -0.01 -0.04 1.68 1.80 1prvA15 LYS 5 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1prvA15 LYS 5 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.89 1prvA15 ASP 6 H 0.02 0.31 -0.36 -0.55 8.40 7.83 1prvA15 ASP 6 HA -0.01 0.09 0.38 -0.75 4.63 4.34 1prvA15 ASP 6 HB2 0.01 -0.02 0.02 -0.04 2.71 2.68 1prvA15 ASP 6 HB3 -0.00 0.06 -0.02 -0.04 2.70 2.69 1prvA15 VAL 7 H 0.02 0.55 -0.21 -0.55 8.24 8.05 1prvA15 VAL 7 HA -0.01 0.07 0.25 -0.75 4.13 3.68 1prvA15 VAL 7 HB 0.01 -0.06 -0.05 -0.04 2.12 1.98 1prvA15 VAL 7 HG13 -0.02 -0.01 -0.31 -0.04 0.97 0.59 1prvA15 VAL 7 HG23 0.05 0.01 -0.19 -0.04 0.95 0.78 1prvA15 ALA 8 H -0.04 0.60 -0.32 -0.55 8.40 8.11 1prvA15 ALA 8 HA -0.09 -0.02 0.26 -0.75 4.34 3.74 1prvA15 ALA 8 HB3 -0.07 -0.01 -0.09 -0.04 1.41 1.19 1prvA15 LYS 9 H -0.04 0.41 -0.18 -0.55 8.42 8.06 1prvA15 LYS 9 HA -0.04 0.16 0.16 -0.75 4.32 3.85 1prvA15 LYS 9 HB2 -0.03 0.02 0.14 -0.04 1.87 1.96 1prvA15 LYS 9 HB3 -0.02 0.01 -0.01 -0.04 1.79 1.73 1prvA15 LYS 9 HG2 -0.03 0.06 0.14 -0.04 1.46 1.59 1prvA15 LYS 9 HG3 -0.03 0.09 0.13 -0.04 1.46 1.62 1prvA15 LYS 9 HD2 -0.02 -0.06 0.03 -0.04 1.69 1.61 1prvA15 LYS 9 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.62 1prvA15 LYS 9 HE2 -0.02 0.01 0.06 -0.04 2.99 3.00 1prvA15 LYS 9 HE3 -0.02 -0.00 0.08 -0.04 2.99 3.00 1prvA15 ARG 10 H -0.03 0.40 -0.43 -0.55 8.46 7.85 1prvA15 ARG 10 HA -0.03 0.03 0.48 -0.75 4.34 4.07 1prvA15 ARG 10 HB2 -0.02 -0.05 0.03 -0.04 1.90 1.82 1prvA15 ARG 10 HB3 -0.03 0.06 0.10 -0.04 1.80 1.90 1prvA15 ARG 10 HG2 -0.02 -0.01 0.03 -0.04 1.67 1.63 1prvA15 ARG 10 HG3 -0.02 -0.06 -0.03 -0.04 1.67 1.51 1prvA15 ARG 10 HD2 -0.03 -0.06 -0.07 -0.04 3.22 3.02 1prvA15 ARG 10 HD3 -0.03 0.12 -0.47 -0.04 3.22 2.79 1prvA15 ALA 11 H -0.05 0.40 -0.22 -0.55 8.40 7.98 1prvA15 ALA 11 HA -0.05 0.02 0.49 -0.75 4.34 4.05 1prvA15 ALA 11 HB3 -0.08 -0.03 0.03 -0.04 1.41 1.29 1prvA15 ASN 12 H -0.06 0.65 -0.07 -0.55 8.53 8.50 1prvA15 ASN 12 HA -0.05 0.15 0.53 -0.75 4.76 4.63 1prvA15 ASN 12 HB2 -0.07 -0.09 0.18 -0.04 2.88 2.86 1prvA15 ASN 12 HB3 -0.08 0.08 -0.31 -0.04 2.79 2.43 1prvA15 ASN 12 HD21 -0.10 0.13 -0.04 -0.04 7.03 6.98 1prvA15 ASN 12 HD22 -0.12 0.17 -0.07 -0.04 7.74 7.68 1prvA15 VAL 13 H -0.06 0.03 0.14 -0.55 8.24 7.80 1prvA15 VAL 13 HA -0.04 0.18 0.52 -0.75 4.13 4.03 1prvA15 VAL 13 HB -0.05 -0.14 0.17 -0.04 2.12 2.06 1prvA15 VAL 13 HG13 -0.03 0.01 -0.05 -0.04 0.97 0.86 1prvA15 VAL 13 HG23 -0.03 0.02 0.06 -0.04 0.95 0.96 1prvA15 SER 14 H -0.08 0.06 0.09 -0.55 8.46 7.98 1prvA15 SER 14 HA -0.06 0.28 0.48 -0.75 4.49 4.43 1prvA15 SER 14 HB2 -0.07 -0.11 -0.03 -0.04 3.95 3.70 1prvA15 SER 14 HB3 -0.06 -0.06 0.14 -0.04 3.93 3.92 1prvA15 THR 15 H -0.07 0.28 0.10 -0.55 8.28 8.04 1prvA15 THR 15 HA -0.13 0.10 0.39 -0.75 4.39 4.00 1prvA15 THR 15 HB -0.07 0.05 -0.00 -0.04 4.32 4.25 1prvA15 THR 15 HG23 -0.10 0.01 0.04 -0.04 1.22 1.13 1prvA15 THR 16 H -0.14 0.03 -0.71 -0.55 8.28 6.91 1prvA15 THR 16 HA -0.25 0.12 0.37 -0.75 4.39 3.88 1prvA15 THR 16 HB -0.29 0.08 -0.05 -0.04 4.32 4.02 1prvA15 THR 16 HG23 -0.06 0.02 -0.02 -0.04 1.22 1.12 1prvA15 THR 17 H -0.27 0.21 -0.08 -0.55 8.28 7.59 1prvA15 THR 17 HA -0.39 0.09 0.34 -0.75 4.39 3.67 1prvA15 THR 17 HB -0.16 -0.04 0.12 -0.04 4.32 4.20 1prvA15 THR 17 HG23 -0.17 0.02 -0.17 -0.04 1.22 0.86 1prvA15 VAL 18 H -0.23 0.10 -0.48 -0.55 8.24 7.07 1prvA15 VAL 18 HA -0.31 0.08 0.40 -0.75 4.13 3.54 1prvA15 VAL 18 HB -0.18 0.11 0.13 -0.04 2.12 2.14 1prvA15 VAL 18 HG13 -0.25 0.00 -0.08 -0.04 0.97 0.60 1prvA15 VAL 18 HG23 -0.19 0.01 -0.01 -0.04 0.95 0.72 1prvA15 SER 19 H -0.20 0.61 -0.07 -0.55 8.46 8.25 1prvA15 SER 19 HA -0.06 0.02 0.42 -0.75 4.49 4.12 1prvA15 SER 19 HB2 -0.07 0.11 0.16 -0.04 3.95 4.11 1prvA15 SER 19 HB3 0.01 -0.02 0.04 -0.04 3.93 3.91 1prvA15 HIS 20 H -0.17 0.55 -0.18 -0.55 8.41 8.05 1prvA15 HIS 20 HA -0.03 -0.15 0.41 -0.75 4.63 4.11 1prvA15 HIS 20 HB2 -0.09 0.14 0.11 -0.04 3.26 3.38 1prvA15 HIS 20 HB3 -0.05 0.09 0.03 -0.04 3.20 3.23 1prvA15 HIS 20 HD2 -0.05 0.00 -0.12 -0.04 6.97 6.75 1prvA15 HIS 20 HE1 -0.02 -0.01 -0.08 -0.04 7.75 7.59 1prvA15 VAL 21 H -0.10 0.48 -0.27 -0.55 8.24 7.80 1prvA15 VAL 21 HA -0.04 0.02 0.43 -0.75 4.13 3.78 1prvA15 VAL 21 HB -0.41 0.10 0.19 -0.04 2.12 1.97 1prvA15 VAL 21 HG13 -0.78 -0.01 -0.07 -0.04 0.97 0.07 1prvA15 VAL 21 HG23 -0.23 -0.00 -0.06 -0.04 0.95 0.62 1prvA15 ILE 22 H -0.09 0.47 -0.14 -0.55 8.25 7.93 1prvA15 ILE 22 HA 0.31 0.02 0.38 -0.75 4.18 4.13 1prvA15 ILE 22 HB 0.01 0.06 0.22 -0.04 1.89 2.14 1prvA15 ILE 22 HG12 0.19 -0.03 0.02 -0.04 1.49 1.63 1prvA15 ILE 22 HG13 -0.20 0.08 0.05 -0.04 1.21 1.10 1prvA15 ILE 22 HG23 0.11 -0.01 -0.11 -0.04 0.93 0.88 1prvA15 ILE 22 HD13 -0.06 -0.04 -0.10 -0.04 0.88 0.64 1prvA15 ASN 23 H 0.06 0.39 -0.03 -0.55 8.53 8.40 1prvA15 ASN 23 HA 0.08 0.21 0.79 -0.75 4.76 5.08 1prvA15 ASN 23 HB2 0.05 0.01 0.12 -0.04 2.88 3.01 1prvA15 ASN 23 HB3 0.06 -0.03 -0.04 -0.04 2.79 2.73 1prvA15 ASN 23 HD21 0.05 -0.07 -0.04 -0.04 7.03 6.93 1prvA15 ASN 23 HD22 0.04 -0.05 0.04 -0.04 7.74 7.72 1prvA15 LYS 24 H 0.08 0.25 -0.41 -0.55 8.42 7.78 1prvA15 LYS 24 HA 0.06 0.14 0.32 -0.75 4.32 4.09 1prvA15 LYS 24 HB2 0.08 -0.00 -0.19 -0.04 1.87 1.71 1prvA15 LYS 24 HB3 0.05 0.11 0.06 -0.04 1.79 1.98 1prvA15 LYS 24 HG2 0.08 -0.05 -0.03 -0.04 1.46 1.41 1prvA15 LYS 24 HG3 0.09 -0.01 -0.01 -0.04 1.46 1.49 1prvA15 LYS 24 HD2 0.10 -0.06 -0.02 -0.04 1.69 1.67 1prvA15 LYS 24 HD3 0.07 0.01 -0.03 -0.04 1.68 1.70 1prvA15 LYS 24 HE2 0.04 0.07 0.01 -0.04 2.99 3.08 1prvA15 LYS 24 HE3 0.05 -0.03 -0.00 -0.04 2.99 2.96 1prvA15 THR 25 H 0.05 0.19 -0.03 -0.55 8.28 7.94 1prvA15 THR 25 HA -0.01 0.12 0.40 -0.75 4.39 4.15 1prvA15 THR 25 HB -0.02 -0.07 -0.08 -0.04 4.32 4.11 1prvA15 THR 25 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.16 1prvA15 ARG 26 H -0.07 0.16 -0.10 -0.55 8.46 7.90 1prvA15 ARG 26 HA -0.08 0.15 0.69 -0.75 4.34 4.35 1prvA15 ARG 26 HB2 -0.83 -0.04 -0.24 -0.04 1.90 0.75 1prvA15 ARG 26 HB3 -0.38 -0.03 -0.11 -0.04 1.80 1.24 1prvA15 ARG 26 HG2 -0.15 -0.04 -0.04 -0.04 1.67 1.40 1prvA15 ARG 26 HG3 -0.05 -0.01 0.07 -0.04 1.67 1.63 1prvA15 ARG 26 HD2 -0.11 0.15 0.14 -0.04 3.22 3.35 1prvA15 ARG 26 HD3 -0.22 -0.04 -0.04 -0.04 3.22 2.89 1prvA15 PHE 27 H 0.13 0.12 0.08 -0.55 8.34 8.12 1prvA15 PHE 27 HA -0.01 0.09 0.44 -0.75 4.62 4.39 1prvA15 PHE 27 HB2 -0.01 0.05 0.08 -0.04 3.15 3.22 1prvA15 PHE 27 HB3 -0.02 -0.03 0.11 -0.04 3.06 3.08 1prvA15 PHE 27 HD2 -0.00 0.01 -0.06 -0.04 7.28 7.19 1prvA15 PHE 27 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.27 1prvA15 PHE 27 HZ 0.01 -0.05 -0.07 -0.04 7.32 7.16 1prvA15 VAL 28 H -0.60 0.27 0.21 -0.55 8.24 7.57 1prvA15 VAL 28 HA -0.42 0.10 0.71 -0.75 4.13 3.77 1prvA15 VAL 28 HB -0.18 -0.09 0.05 -0.04 2.12 1.86 1prvA15 VAL 28 HG13 -0.06 0.03 -0.25 -0.04 0.97 0.65 1prvA15 VAL 28 HG23 -0.14 0.04 -0.07 -0.04 0.95 0.74 1prvA15 ALA 29 H -0.27 0.12 0.14 -0.55 8.40 7.84 1prvA15 ALA 29 HA -0.23 0.16 0.48 -0.75 4.34 3.99 1prvA15 ALA 29 HB3 -0.08 0.01 0.14 -0.04 1.41 1.44 1prvA15 GLU 30 H -0.03 0.20 0.20 -0.55 8.60 8.42 1prvA15 GLU 30 HA -0.01 0.14 0.41 -0.75 4.29 4.08 1prvA15 GLU 30 HB2 0.01 -0.02 0.10 -0.04 2.09 2.15 1prvA15 GLU 30 HB3 0.03 0.07 0.08 -0.04 1.99 2.12 1prvA15 GLU 30 HG2 0.03 -0.05 0.17 -0.04 2.34 2.45 1prvA15 GLU 30 HG3 0.04 0.07 0.08 -0.04 2.34 2.48 1prvA15 GLU 31 H -0.03 0.07 -0.20 -0.55 8.60 7.89 1prvA15 GLU 31 HA -0.01 0.09 0.34 -0.75 4.29 3.96 1prvA15 GLU 31 HB2 -0.04 -0.06 0.04 -0.04 2.09 1.99 1prvA15 GLU 31 HB3 -0.02 0.09 -0.01 -0.04 1.99 2.01 1prvA15 GLU 31 HG2 -0.01 0.06 0.04 -0.04 2.34 2.39 1prvA15 GLU 31 HG3 -0.01 -0.09 0.07 -0.04 2.34 2.27 1prvA15 THR 32 H -0.08 0.13 -0.30 -0.55 8.28 7.48 1prvA15 THR 32 HA -0.09 0.08 0.36 -0.75 4.39 3.99 1prvA15 THR 32 HB -0.13 0.09 -0.05 -0.04 4.32 4.18 1prvA15 THR 32 HG23 -0.10 0.01 0.01 -0.04 1.22 1.10 1prvA15 ARG 33 H -0.08 0.36 -0.20 -0.55 8.46 7.99 1prvA15 ARG 33 HA -0.21 0.03 0.37 -0.75 4.34 3.77 1prvA15 ARG 33 HB2 -0.02 0.04 0.09 -0.04 1.90 1.98 1prvA15 ARG 33 HB3 0.08 0.04 0.13 -0.04 1.80 2.00 1prvA15 ARG 33 HG2 0.40 -0.02 -0.03 -0.04 1.67 1.98 1prvA15 ARG 33 HG3 0.08 0.02 0.06 -0.04 1.67 1.79 1prvA15 ARG 33 HD2 0.18 -0.03 0.00 -0.04 3.22 3.33 1prvA15 ARG 33 HD3 0.25 0.06 0.02 -0.04 3.22 3.51 1prvA15 ASN 34 H 0.03 0.64 -0.02 -0.55 8.53 8.63 1prvA15 ASN 34 HA 0.20 0.02 0.39 -0.75 4.76 4.62 1prvA15 ASN 34 HB2 0.03 0.05 0.12 -0.04 2.88 3.04 1prvA15 ASN 34 HB3 0.06 -0.01 -0.01 -0.04 2.79 2.79 1prvA15 ASN 34 HD21 0.11 -0.00 0.02 -0.04 7.03 7.12 1prvA15 ASN 34 HD22 0.08 0.00 -0.01 -0.04 7.74 7.77 1prvA15 ALA 35 H -0.03 0.63 -0.13 -0.55 8.40 8.33 1prvA15 ALA 35 HA -0.01 -0.01 0.38 -0.75 4.34 3.95 1prvA15 ALA 35 HB3 -0.05 0.02 0.11 -0.04 1.41 1.45 1prvA15 VAL 36 H -0.17 0.62 -0.15 -0.55 8.24 7.99 1prvA15 VAL 36 HA -0.18 0.00 0.37 -0.75 4.13 3.57 1prvA15 VAL 36 HB -0.58 0.17 0.19 -0.04 2.12 1.86 1prvA15 VAL 36 HG13 -0.70 -0.02 -0.12 -0.04 0.97 0.10 1prvA15 VAL 36 HG23 -0.26 0.01 -0.06 -0.04 0.95 0.59 1prvA15 TRP 37 H -0.24 0.56 -0.03 -0.55 7.97 7.71 1prvA15 TRP 37 HA -0.01 -0.02 0.37 -0.75 4.62 4.20 1prvA15 TRP 37 HB2 -0.01 0.09 0.13 -0.04 3.23 3.40 1prvA15 TRP 37 HB3 -0.00 -0.04 0.04 -0.04 3.23 3.18 1prvA15 TRP 37 HD1 -0.01 -0.04 -0.12 -0.04 7.22 7.00 1prvA15 TRP 37 HE1 -0.01 0.00 -0.01 -0.04 10.20 10.14 1prvA15 TRP 37 HE3 -0.02 -0.04 -0.00 -0.04 7.59 7.49 1prvA15 TRP 37 HZ2 -0.01 0.18 -0.06 -0.04 7.44 7.50 1prvA15 TRP 37 HZ3 -0.04 -0.04 -0.03 -0.04 7.13 6.99 1prvA15 TRP 37 HH2 -0.02 0.00 -0.01 -0.04 7.19 7.12 1prvA15 ALA 38 H 0.13 0.61 -0.27 -0.55 8.40 8.32 1prvA15 ALA 38 HA 0.11 0.01 0.45 -0.75 4.34 4.15 1prvA15 ALA 38 HB3 0.05 0.02 0.10 -0.04 1.41 1.53 1prvA15 ALA 39 H 0.02 0.75 0.02 -0.55 8.40 8.64 1prvA15 ALA 39 HA 0.00 -0.01 0.39 -0.75 4.34 3.97 1prvA15 ALA 39 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 1prvA15 ILE 40 H 0.05 0.61 -0.22 -0.55 8.25 8.14 1prvA15 ILE 40 HA 0.07 -0.05 0.26 -0.75 4.18 3.70 1prvA15 ILE 40 HB 0.20 0.18 0.12 -0.04 1.89 2.35 1prvA15 ILE 40 HG12 -0.03 -0.12 -0.04 -0.04 1.49 1.27 1prvA15 ILE 40 HG13 -0.04 0.07 -0.01 -0.04 1.21 1.19 1prvA15 ILE 40 HG23 0.18 -0.03 -0.12 -0.04 0.93 0.92 1prvA15 ILE 40 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.65 1prvA15 LYS 41 H 0.13 0.44 -0.27 -0.55 8.42 8.17 1prvA15 LYS 41 HA 0.18 -0.01 0.51 -0.75 4.32 4.25 1prvA15 LYS 41 HB2 0.10 0.14 0.18 -0.04 1.87 2.25 1prvA15 LYS 41 HB3 0.11 -0.04 0.03 -0.04 1.79 1.85 1prvA15 LYS 41 HG2 0.11 -0.07 0.02 -0.04 1.46 1.48 1prvA15 LYS 41 HG3 0.15 0.17 0.09 -0.04 1.46 1.83 1prvA15 LYS 41 HD2 0.06 -0.02 0.01 -0.04 1.69 1.70 1prvA15 LYS 41 HD3 0.04 -0.05 0.01 -0.04 1.68 1.64 1prvA15 LYS 41 HE2 0.08 0.03 0.01 -0.04 2.99 3.06 1prvA15 LYS 41 HE3 0.04 -0.06 -0.02 -0.04 2.99 2.91 1prvA15 GLU 42 H 0.06 0.54 -0.08 -0.55 8.60 8.57 1prvA15 GLU 42 HA 0.01 0.01 0.39 -0.75 4.29 3.95 1prvA15 GLU 42 HB2 0.01 0.05 0.07 -0.04 2.09 2.19 1prvA15 GLU 42 HB3 -0.02 -0.00 0.20 -0.04 1.99 2.12 1prvA15 GLU 42 HG2 -0.07 0.02 -0.19 -0.04 2.34 2.06 1prvA15 GLU 42 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 1prvA15 LEU 43 H -0.06 0.59 0.03 -0.55 8.37 8.38 1prvA15 LEU 43 HA -0.29 0.06 0.52 -0.75 4.35 3.89 1prvA15 LEU 43 HB2 -0.05 0.08 0.08 -0.04 1.64 1.71 1prvA15 LEU 43 HB3 -0.03 -0.02 -0.07 -0.04 1.64 1.47 1prvA15 LEU 43 HG -0.08 0.01 -0.00 -0.04 1.64 1.52 1prvA15 LEU 43 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.77 1prvA15 LEU 43 HD23 -0.06 -0.01 0.09 -0.04 0.89 0.87 1prvA15 HIS 44 H 0.01 0.15 -0.59 -0.55 8.41 7.44 1prvA15 HIS 44 HA 0.08 0.06 0.37 -0.75 4.63 4.39 1prvA15 HIS 44 HB2 0.03 0.04 0.28 -0.04 3.26 3.57 1prvA15 HIS 44 HB3 0.03 -0.05 -0.02 -0.04 3.20 3.12 1prvA15 HIS 44 HD2 0.01 -0.07 -0.01 -0.04 6.97 6.86 1prvA15 HIS 44 HE1 0.02 -0.05 0.06 -0.04 7.75 7.73 1prvA15 TYR 45 H 0.26 0.20 0.03 -0.55 8.29 8.23 1prvA15 TYR 45 HA 0.05 0.00 0.53 -0.75 4.56 4.39 1prvA15 TYR 45 HB2 0.07 0.03 0.07 -0.04 3.06 3.18 1prvA15 TYR 45 HB3 0.07 0.03 0.17 -0.04 2.98 3.21 1prvA15 TYR 45 HD2 0.04 -0.04 0.03 -0.04 7.15 7.15 1prvA15 TYR 45 HE2 0.03 -0.02 0.03 -0.04 6.85 6.84 1prvA15 SER 46 H 0.08 0.47 -0.04 -0.55 8.46 8.43 1prvA15 SER 46 HA -0.01 0.07 0.23 -0.75 4.49 4.03 1prvA15 SER 46 HB2 -0.07 -0.17 0.06 -0.04 3.95 3.74 1prvA15 SER 46 HB3 -0.06 0.07 0.02 -0.04 3.93 3.92 1prvA15 PRO 47 HA -0.15 0.02 0.38 -0.51 4.44 4.19 1prvA15 PRO 47 HB2 -0.26 0.12 0.04 -0.04 2.28 2.13 1prvA15 PRO 47 HB3 -0.16 -0.00 0.09 -0.04 2.02 1.91 1prvA15 PRO 47 HG2 -0.96 -0.04 0.08 -0.04 2.03 1.07 1prvA15 PRO 47 HG3 -0.23 0.01 0.07 -0.04 2.03 1.84 1prvA15 PRO 47 HD2 -0.65 -0.05 -0.27 -0.04 3.68 2.68 1prvA15 PRO 47 HD3 -0.20 0.08 0.10 -0.04 3.65 3.59 1prvA15 SER 48 H -0.79 0.03 0.05 -0.55 8.46 7.21 1prvA15 SER 48 HA 0.08 -0.08 0.32 -0.75 4.49 4.07 1prvA15 SER 48 HB2 -0.04 0.32 -0.12 -0.04 3.95 4.07 1prvA15 SER 48 HB3 0.04 -0.18 0.15 -0.04 3.93 3.90 1prvA15 ALA 49 H 0.06 0.09 0.15 -0.55 8.40 8.16 1prvA15 ALA 49 HA 0.03 0.06 0.46 -0.75 4.34 4.15 1prvA15 ALA 49 HB3 0.03 -0.01 0.11 -0.04 1.41 1.50 1prvA15 VAL 50 H 0.00 0.13 -0.02 -0.55 8.24 7.81 1prvA15 VAL 50 HA -0.02 0.13 0.54 -0.75 4.13 4.02 1prvA15 VAL 50 HB -0.01 0.06 -0.18 -0.04 2.12 1.96 1prvA15 VAL 50 HG13 -0.01 -0.03 -0.08 -0.04 0.97 0.82 1prvA15 VAL 50 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 1prvA15 ALA 51 H -0.02 0.15 0.05 -0.55 8.40 8.04 1prvA15 ALA 51 HA -0.04 0.12 0.60 -0.75 4.34 4.28 1prvA15 ALA 51 HB3 -0.04 0.06 -0.02 -0.04 1.41 1.37 1prvA15 ARG 52 H -0.03 0.09 0.08 -0.55 8.46 8.05 1prvA15 ARG 52 HA -0.02 0.12 0.54 -0.75 4.34 4.23 1prvA15 ARG 52 HB2 -0.02 0.01 0.04 -0.04 1.90 1.89 1prvA15 ARG 52 HB3 -0.02 0.18 -0.08 -0.04 1.80 1.84 1prvA15 ARG 52 HG2 -0.03 -0.08 -0.06 -0.04 1.67 1.46 1prvA15 ARG 52 HG3 -0.02 -0.07 -0.00 -0.04 1.67 1.54 1prvA15 ARG 52 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.14 1prvA15 ARG 52 HD3 -0.03 0.06 -0.10 -0.04 3.22 3.11 1prvA15 SER 53 H -0.02 0.03 0.06 -0.55 8.46 7.98 1prvA15 SER 53 HA -0.01 0.10 0.48 -0.75 4.49 4.31 1prvA15 SER 53 HB2 -0.01 0.11 0.07 -0.04 3.95 4.08 1prvA15 SER 53 HB3 -0.01 0.18 0.11 -0.04 3.93 4.17 1prvA15 LEU 54 H -0.01 0.04 0.13 -0.55 8.37 7.98 1prvA15 LEU 54 HA -0.00 0.02 0.36 -0.75 4.35 3.97 1prvA15 LEU 54 HB2 -0.01 -0.05 -0.41 -0.04 1.64 1.13 1prvA15 LEU 54 HB3 0.02 0.08 0.15 -0.04 1.64 1.85 1prvA15 LEU 54 HG -0.04 -0.07 0.07 -0.04 1.64 1.55 1prvA15 LEU 54 HD13 -0.07 0.02 -0.01 -0.04 0.93 0.82 1prvA15 LEU 54 HD23 0.06 0.04 0.13 -0.04 0.89 1.08 1prvA15 LYS 55 H 0.03 0.28 0.23 -0.55 8.42 8.41 1prvA15 LYS 55 HA 0.01 0.12 0.50 -0.75 4.32 4.20 1prvA15 LYS 55 HB2 0.01 0.02 0.08 -0.04 1.87 1.93 1prvA15 LYS 55 HB3 0.01 0.12 -0.16 -0.04 1.79 1.72 1prvA15 LYS 55 HG2 0.01 0.00 -0.12 -0.04 1.46 1.32 1prvA15 LYS 55 HG3 0.02 -0.08 -0.03 -0.04 1.46 1.33 1prvA15 LYS 55 HD2 0.02 -0.02 -0.11 -0.04 1.69 1.54 1prvA15 LYS 55 HD3 0.02 -0.05 -0.51 -0.04 1.68 1.10 1prvA15 LYS 55 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.88 1prvA15 LYS 55 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 1prvA15 VAL 56 H 0.01 0.18 0.06 -0.55 8.24 7.94 1prvA15 VAL 56 HA 0.02 0.24 0.62 -0.75 4.13 4.25 1prvA15 VAL 56 HB 0.01 0.01 0.10 -0.04 2.12 2.19 1prvA15 VAL 56 HG13 0.01 0.01 0.05 -0.04 0.97 0.99 1prvA15 VAL 56 HG23 0.01 0.02 -0.06 -0.04 0.95 0.88