============================================================================= 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 21.066 27.579 -6.475 -99.200 -91.000 PHE 27 1.000 20.619 39.895 -6.388 -99.200 -91.000 TRP 37 1.040 11.468 36.037 -1.678 -99.200 -91.000 TRP6 37 1.020 12.171 34.300 -0.185 -99.200 -91.000 HIS 44 0.900 -0.551 26.203 2.899 -99.200 -91.000 TYR 45 0.840 6.476 24.723 -0.518 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prvA16 MET 1 HA -0.01 -0.04 0.23 -0.75 4.52 3.94 1prvA16 MET 1 HB2 0.01 -0.03 0.07 -0.04 2.15 2.15 1prvA16 MET 1 HB3 -0.00 -0.02 0.02 -0.04 2.03 1.99 1prvA16 MET 1 HG2 -0.02 0.17 -0.03 -0.04 2.63 2.72 1prvA16 MET 1 HG3 0.00 -0.03 0.08 -0.04 2.56 2.58 1prvA16 MET 1 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06 1prvA16 ALA 2 H -0.06 0.16 0.10 -0.55 8.40 8.06 1prvA16 ALA 2 HA -0.07 -0.04 0.45 -0.75 4.34 3.94 1prvA16 ALA 2 HB3 -0.11 -0.00 0.08 -0.04 1.41 1.34 1prvA16 THR 3 H -0.11 -0.16 0.15 -0.55 8.28 7.62 1prvA16 THR 3 HA 0.05 0.22 0.62 -0.75 4.39 4.53 1prvA16 THR 3 HB -0.03 -0.29 0.07 -0.04 4.32 4.03 1prvA16 THR 3 HG23 0.01 0.03 0.04 -0.04 1.22 1.26 1prvA16 ILE 4 H -0.17 -0.07 0.19 -0.55 8.25 7.65 1prvA16 ILE 4 HA -0.82 0.09 0.34 -0.75 4.18 3.03 1prvA16 ILE 4 HB 0.23 0.30 0.46 -0.04 1.89 2.84 1prvA16 ILE 4 HG12 -0.03 -0.07 -0.17 -0.04 1.49 1.19 1prvA16 ILE 4 HG13 0.05 -0.01 0.09 -0.04 1.21 1.29 1prvA16 ILE 4 HG23 0.00 -0.02 -0.24 -0.04 0.93 0.63 1prvA16 ILE 4 HD13 0.10 0.02 0.01 -0.04 0.88 0.98 1prvA16 LYS 5 H -0.10 0.19 0.13 -0.55 8.42 8.09 1prvA16 LYS 5 HA -0.08 0.10 0.41 -0.75 4.32 3.99 1prvA16 LYS 5 HB2 -0.06 -0.05 0.20 -0.04 1.87 1.91 1prvA16 LYS 5 HB3 -0.05 0.12 0.04 -0.04 1.79 1.86 1prvA16 LYS 5 HG2 -0.04 0.01 0.04 -0.04 1.46 1.43 1prvA16 LYS 5 HG3 -0.04 -0.05 0.08 -0.04 1.46 1.41 1prvA16 LYS 5 HD2 -0.03 0.05 0.03 -0.04 1.69 1.70 1prvA16 LYS 5 HD3 -0.03 0.03 0.02 -0.04 1.68 1.67 1prvA16 LYS 5 HE2 -0.01 0.01 0.00 -0.04 2.99 2.94 1prvA16 LYS 5 HE3 -0.02 0.06 0.01 -0.04 2.99 3.00 1prvA16 ASP 6 H -0.11 0.09 0.06 -0.55 8.40 7.89 1prvA16 ASP 6 HA -0.08 0.14 0.35 -0.75 4.63 4.29 1prvA16 ASP 6 HB2 -0.11 -0.07 0.05 -0.04 2.71 2.53 1prvA16 ASP 6 HB3 -0.07 0.13 0.01 -0.04 2.70 2.74 1prvA16 VAL 7 H -0.27 -0.09 -0.37 -0.55 8.24 6.95 1prvA16 VAL 7 HA -0.15 0.15 0.31 -0.75 4.13 3.69 1prvA16 VAL 7 HB -0.83 0.02 -0.05 -0.04 2.12 1.21 1prvA16 VAL 7 HG13 -0.11 0.05 -0.15 -0.04 0.97 0.72 1prvA16 VAL 7 HG23 -0.37 -0.02 -0.13 -0.04 0.95 0.39 1prvA16 ALA 8 H -0.22 0.43 -0.27 -0.55 8.40 7.79 1prvA16 ALA 8 HA -0.11 0.00 0.29 -0.75 4.34 3.77 1prvA16 ALA 8 HB3 -0.09 -0.01 -0.02 -0.04 1.41 1.24 1prvA16 LYS 9 H -0.09 0.42 -0.27 -0.55 8.42 7.93 1prvA16 LYS 9 HA -0.05 0.18 0.33 -0.75 4.32 4.02 1prvA16 LYS 9 HB2 -0.06 0.07 0.10 -0.04 1.87 1.95 1prvA16 LYS 9 HB3 -0.04 0.00 0.02 -0.04 1.79 1.73 1prvA16 LYS 9 HG2 -0.06 -0.06 -0.02 -0.04 1.46 1.28 1prvA16 LYS 9 HG3 -0.04 -0.07 -0.02 -0.04 1.46 1.28 1prvA16 LYS 9 HD2 -0.03 -0.03 0.05 -0.04 1.69 1.63 1prvA16 LYS 9 HD3 -0.04 0.18 0.04 -0.04 1.68 1.83 1prvA16 LYS 9 HE2 -0.04 -0.15 0.04 -0.04 2.99 2.81 1prvA16 LYS 9 HE3 -0.03 -0.06 0.02 -0.04 2.99 2.88 1prvA16 ARG 10 H -0.07 0.33 -0.19 -0.55 8.46 7.97 1prvA16 ARG 10 HA -0.03 0.04 0.45 -0.75 4.34 4.04 1prvA16 ARG 10 HB2 -0.05 0.06 0.10 -0.04 1.90 1.97 1prvA16 ARG 10 HB3 -0.05 0.02 0.05 -0.04 1.80 1.78 1prvA16 ARG 10 HG2 -0.02 -0.02 0.04 -0.04 1.67 1.63 1prvA16 ARG 10 HG3 -0.02 -0.03 -0.01 -0.04 1.67 1.57 1prvA16 ARG 10 HD2 -0.02 0.01 -0.22 -0.04 3.22 2.96 1prvA16 ARG 10 HD3 -0.02 0.01 0.05 -0.04 3.22 3.23 1prvA16 ALA 11 H -0.07 0.49 -0.23 -0.55 8.40 8.04 1prvA16 ALA 11 HA -0.05 0.06 0.39 -0.75 4.34 3.98 1prvA16 ALA 11 HB3 -0.08 -0.05 0.06 -0.04 1.41 1.30 1prvA16 ASN 12 H -0.06 0.60 -0.19 -0.55 8.53 8.33 1prvA16 ASN 12 HA -0.05 0.14 0.49 -0.75 4.76 4.60 1prvA16 ASN 12 HB2 -0.08 0.08 -0.35 -0.04 2.88 2.50 1prvA16 ASN 12 HB3 -0.06 -0.12 0.11 -0.04 2.79 2.69 1prvA16 ASN 12 HD21 -0.06 0.21 0.11 -0.04 7.03 7.25 1prvA16 ASN 12 HD22 -0.04 -0.07 0.05 -0.04 7.74 7.63 1prvA16 VAL 13 H -0.04 -0.01 0.17 -0.55 8.24 7.81 1prvA16 VAL 13 HA -0.03 0.24 0.72 -0.75 4.13 4.30 1prvA16 VAL 13 HB -0.02 -0.12 0.15 -0.04 2.12 2.10 1prvA16 VAL 13 HG13 -0.02 0.00 -0.05 -0.04 0.97 0.87 1prvA16 VAL 13 HG23 -0.02 0.02 0.00 -0.04 0.95 0.91 1prvA16 SER 14 H -0.03 0.06 0.17 -0.55 8.46 8.11 1prvA16 SER 14 HA -0.04 0.25 0.55 -0.75 4.49 4.50 1prvA16 SER 14 HB2 -0.02 0.21 -0.19 -0.04 3.95 3.91 1prvA16 SER 14 HB3 -0.01 -0.11 0.00 -0.04 3.93 3.76 1prvA16 THR 15 H -0.04 0.25 0.13 -0.55 8.28 8.07 1prvA16 THR 15 HA -0.05 0.12 0.40 -0.75 4.39 4.11 1prvA16 THR 15 HB -0.04 0.05 0.09 -0.04 4.32 4.38 1prvA16 THR 15 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.12 1prvA16 THR 16 H -0.03 0.07 -0.30 -0.55 8.28 7.47 1prvA16 THR 16 HA -0.09 0.12 0.35 -0.75 4.39 4.01 1prvA16 THR 16 HB 0.03 -0.04 0.04 -0.04 4.32 4.31 1prvA16 THR 16 HG23 0.05 0.03 -0.04 -0.04 1.22 1.21 1prvA16 THR 17 H 0.01 0.13 -0.16 -0.55 8.28 7.72 1prvA16 THR 17 HA 0.15 0.07 0.42 -0.75 4.39 4.27 1prvA16 THR 17 HB -0.03 0.06 0.12 -0.04 4.32 4.43 1prvA16 THR 17 HG23 -0.03 0.02 -0.00 -0.04 1.22 1.17 1prvA16 VAL 18 H -0.05 0.26 -0.18 -0.55 8.24 7.72 1prvA16 VAL 18 HA -0.17 0.06 0.35 -0.75 4.13 3.61 1prvA16 VAL 18 HB -0.06 0.04 0.13 -0.04 2.12 2.19 1prvA16 VAL 18 HG13 -0.09 0.01 -0.09 -0.04 0.97 0.75 1prvA16 VAL 18 HG23 -0.09 0.03 -0.01 -0.04 0.95 0.83 1prvA16 SER 19 H -0.08 0.55 -0.26 -0.55 8.46 8.12 1prvA16 SER 19 HA -0.06 0.04 0.43 -0.75 4.49 4.15 1prvA16 SER 19 HB2 -0.09 0.02 0.09 -0.04 3.95 3.93 1prvA16 SER 19 HB3 -0.22 0.09 0.17 -0.04 3.93 3.93 1prvA16 HIS 20 H -0.10 0.54 -0.03 -0.55 8.41 8.27 1prvA16 HIS 20 HA -0.01 0.02 0.36 -0.75 4.63 4.25 1prvA16 HIS 20 HB2 -0.05 0.20 0.25 -0.04 3.26 3.63 1prvA16 HIS 20 HB3 -0.02 -0.26 0.09 -0.04 3.20 2.97 1prvA16 HIS 20 HD2 -0.02 -0.07 -0.21 -0.04 6.97 6.62 1prvA16 HIS 20 HE1 0.00 0.03 -0.02 -0.04 7.75 7.73 1prvA16 VAL 21 H -0.03 0.51 -0.20 -0.55 8.24 7.97 1prvA16 VAL 21 HA -0.05 0.02 0.35 -0.75 4.13 3.70 1prvA16 VAL 21 HB -0.36 0.17 0.15 -0.04 2.12 2.04 1prvA16 VAL 21 HG13 -0.66 -0.00 -0.08 -0.04 0.97 0.18 1prvA16 VAL 21 HG23 -0.20 0.01 0.03 -0.04 0.95 0.76 1prvA16 ILE 22 H -0.12 0.40 -0.17 -0.55 8.25 7.81 1prvA16 ILE 22 HA 0.31 0.03 0.43 -0.75 4.18 4.20 1prvA16 ILE 22 HB 0.02 0.10 0.18 -0.04 1.89 2.14 1prvA16 ILE 22 HG12 0.16 -0.04 0.03 -0.04 1.49 1.60 1prvA16 ILE 22 HG13 -0.30 0.05 0.09 -0.04 1.21 1.01 1prvA16 ILE 22 HG23 0.17 -0.02 -0.04 -0.04 0.93 0.99 1prvA16 ILE 22 HD13 -0.00 -0.04 -0.04 -0.04 0.88 0.77 1prvA16 ASN 23 H 0.04 0.55 -0.14 -0.55 8.53 8.44 1prvA16 ASN 23 HA 0.07 0.05 0.45 -0.75 4.76 4.57 1prvA16 ASN 23 HB2 0.06 -0.06 0.03 -0.04 2.88 2.87 1prvA16 ASN 23 HB3 0.05 -0.04 0.07 -0.04 2.79 2.82 1prvA16 ASN 23 HD21 0.03 0.05 -0.11 -0.04 7.03 6.97 1prvA16 ASN 23 HD22 0.00 -0.06 -0.05 -0.04 7.74 7.59 1prvA16 LYS 24 H 0.10 0.28 -0.71 -0.55 8.42 7.54 1prvA16 LYS 24 HA 0.13 0.01 0.23 -0.75 4.32 3.93 1prvA16 LYS 24 HB2 0.10 0.13 0.03 -0.04 1.87 2.09 1prvA16 LYS 24 HB3 0.13 -0.09 0.14 -0.04 1.79 1.93 1prvA16 LYS 24 HG2 0.17 0.02 0.01 -0.04 1.46 1.62 1prvA16 LYS 24 HG3 0.14 0.17 -0.30 -0.04 1.46 1.43 1prvA16 LYS 24 HD2 0.09 -0.01 -0.04 -0.04 1.69 1.68 1prvA16 LYS 24 HD3 0.11 -0.07 0.00 -0.04 1.68 1.68 1prvA16 LYS 24 HE2 0.12 -0.02 0.01 -0.04 2.99 3.06 1prvA16 LYS 24 HE3 0.10 0.08 0.01 -0.04 2.99 3.14 1prvA16 THR 25 H 0.12 0.40 -0.19 -0.55 8.28 8.06 1prvA16 THR 25 HA 0.09 0.21 0.78 -0.75 4.39 4.72 1prvA16 THR 25 HB 0.13 -0.04 0.01 -0.04 4.32 4.37 1prvA16 THR 25 HG23 0.12 0.05 -0.13 -0.04 1.22 1.22 1prvA16 ARG 26 H 0.02 0.06 0.00 -0.55 8.46 7.99 1prvA16 ARG 26 HA -0.04 0.10 0.44 -0.75 4.34 4.08 1prvA16 ARG 26 HB2 -0.53 -0.01 0.09 -0.04 1.90 1.41 1prvA16 ARG 26 HB3 -0.10 -0.03 0.14 -0.04 1.80 1.77 1prvA16 ARG 26 HG2 -0.06 0.03 -0.23 -0.04 1.67 1.37 1prvA16 ARG 26 HG3 -0.14 0.04 -0.03 -0.04 1.67 1.50 1prvA16 ARG 26 HD2 -0.08 -0.05 -0.02 -0.04 3.22 3.03 1prvA16 ARG 26 HD3 -0.09 0.02 -0.04 -0.04 3.22 3.07 1prvA16 PHE 27 H 0.17 0.28 0.18 -0.55 8.34 8.42 1prvA16 PHE 27 HA 0.01 0.05 0.41 -0.75 4.62 4.34 1prvA16 PHE 27 HB2 0.01 0.11 0.07 -0.04 3.15 3.30 1prvA16 PHE 27 HB3 0.00 -0.05 0.19 -0.04 3.06 3.15 1prvA16 PHE 27 HD2 0.02 -0.02 -0.11 -0.04 7.28 7.13 1prvA16 PHE 27 HE2 0.03 -0.05 -0.04 -0.04 7.38 7.29 1prvA16 PHE 27 HZ 0.03 -0.05 -0.02 -0.04 7.32 7.25 1prvA16 VAL 28 H -0.22 0.21 0.20 -0.55 8.24 7.88 1prvA16 VAL 28 HA -0.02 0.11 0.57 -0.75 4.13 4.04 1prvA16 VAL 28 HB -0.12 0.00 0.02 -0.04 2.12 1.98 1prvA16 VAL 28 HG13 -0.05 -0.04 0.07 -0.04 0.97 0.91 1prvA16 VAL 28 HG23 -0.11 0.03 0.01 -0.04 0.95 0.83 1prvA16 ALA 29 H -0.03 0.08 0.16 -0.55 8.40 8.06 1prvA16 ALA 29 HA 0.03 0.19 0.48 -0.75 4.34 4.29 1prvA16 ALA 29 HB3 0.01 0.00 0.15 -0.04 1.41 1.53 1prvA16 GLU 30 H 0.02 0.21 0.19 -0.55 8.60 8.47 1prvA16 GLU 30 HA -0.03 0.14 0.39 -0.75 4.29 4.03 1prvA16 GLU 30 HB2 0.03 -0.02 0.13 -0.04 2.09 2.18 1prvA16 GLU 30 HB3 0.03 0.06 0.05 -0.04 1.99 2.10 1prvA16 GLU 30 HG2 0.05 0.06 0.06 -0.04 2.34 2.47 1prvA16 GLU 30 HG3 0.07 -0.03 0.13 -0.04 2.34 2.47 1prvA16 GLU 31 H 0.00 0.05 -0.22 -0.55 8.60 7.88 1prvA16 GLU 31 HA 0.01 0.12 0.38 -0.75 4.29 4.05 1prvA16 GLU 31 HB2 -0.00 -0.08 0.07 -0.04 2.09 2.04 1prvA16 GLU 31 HB3 -0.00 0.10 0.01 -0.04 1.99 2.05 1prvA16 GLU 31 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 1prvA16 GLU 31 HG3 0.01 -0.09 0.07 -0.04 2.34 2.28 1prvA16 THR 32 H -0.03 0.05 -0.20 -0.55 8.28 7.54 1prvA16 THR 32 HA -0.05 0.14 0.44 -0.75 4.39 4.17 1prvA16 THR 32 HB -0.08 0.04 -0.03 -0.04 4.32 4.21 1prvA16 THR 32 HG23 -0.04 0.02 0.05 -0.04 1.22 1.21 1prvA16 ARG 33 H -0.08 0.55 -0.18 -0.55 8.46 8.20 1prvA16 ARG 33 HA -0.21 0.02 0.36 -0.75 4.34 3.75 1prvA16 ARG 33 HB2 -0.16 0.05 -0.01 -0.04 1.90 1.73 1prvA16 ARG 33 HB3 -0.02 0.03 0.12 -0.04 1.80 1.89 1prvA16 ARG 33 HG2 0.35 0.00 -0.20 -0.04 1.67 1.78 1prvA16 ARG 33 HG3 0.04 -0.02 0.02 -0.04 1.67 1.67 1prvA16 ARG 33 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.12 1prvA16 ARG 33 HD3 0.21 0.02 -0.03 -0.04 3.22 3.37 1prvA16 ASN 34 H 0.03 0.65 -0.11 -0.55 8.53 8.56 1prvA16 ASN 34 HA 0.24 0.01 0.42 -0.75 4.76 4.68 1prvA16 ASN 34 HB2 0.05 0.09 0.17 -0.04 2.88 3.14 1prvA16 ASN 34 HB3 0.08 -0.03 0.02 -0.04 2.79 2.81 1prvA16 ASN 34 HD21 0.04 -0.03 -0.05 -0.04 7.03 6.95 1prvA16 ASN 34 HD22 0.04 -0.06 -0.02 -0.04 7.74 7.66 1prvA16 ALA 35 H 0.00 0.53 -0.13 -0.55 8.40 8.25 1prvA16 ALA 35 HA 0.02 -0.03 0.41 -0.75 4.34 4.00 1prvA16 ALA 35 HB3 -0.02 0.04 0.17 -0.04 1.41 1.56 1prvA16 VAL 36 H -0.10 0.58 -0.21 -0.55 8.24 7.95 1prvA16 VAL 36 HA -0.11 0.01 0.47 -0.75 4.13 3.74 1prvA16 VAL 36 HB -0.44 0.15 0.20 -0.04 2.12 2.00 1prvA16 VAL 36 HG13 -0.50 -0.03 -0.10 -0.04 0.97 0.30 1prvA16 VAL 36 HG23 -0.17 -0.01 -0.05 -0.04 0.95 0.67 1prvA16 TRP 37 H -0.13 0.56 0.01 -0.55 7.97 7.86 1prvA16 TRP 37 HA 0.02 -0.01 0.36 -0.75 4.62 4.23 1prvA16 TRP 37 HB2 -0.00 0.09 0.17 -0.04 3.23 3.44 1prvA16 TRP 37 HB3 0.01 -0.03 0.02 -0.04 3.23 3.18 1prvA16 TRP 37 HD1 -0.02 -0.04 -0.16 -0.04 7.22 6.96 1prvA16 TRP 37 HE1 -0.03 -0.03 -0.04 -0.04 10.20 10.05 1prvA16 TRP 37 HE3 0.02 -0.02 0.01 -0.04 7.59 7.56 1prvA16 TRP 37 HZ2 -0.00 0.09 -0.08 -0.04 7.44 7.41 1prvA16 TRP 37 HZ3 0.01 -0.03 -0.02 -0.04 7.13 7.05 1prvA16 TRP 37 HH2 0.00 0.02 -0.00 -0.04 7.19 7.18 1prvA16 ALA 38 H 0.17 0.62 -0.25 -0.55 8.40 8.39 1prvA16 ALA 38 HA 0.12 0.01 0.44 -0.75 4.34 4.15 1prvA16 ALA 38 HB3 0.07 0.02 0.10 -0.04 1.41 1.55 1prvA16 ALA 39 H 0.05 0.74 0.03 -0.55 8.40 8.67 1prvA16 ALA 39 HA 0.03 -0.04 0.33 -0.75 4.34 3.92 1prvA16 ALA 39 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 1prvA16 ILE 40 H 0.09 0.65 -0.26 -0.55 8.25 8.18 1prvA16 ILE 40 HA 0.20 -0.10 0.30 -0.75 4.18 3.83 1prvA16 ILE 40 HB 0.23 0.21 0.11 -0.04 1.89 2.40 1prvA16 ILE 40 HG12 0.25 -0.12 -0.03 -0.04 1.49 1.55 1prvA16 ILE 40 HG13 0.05 0.06 0.01 -0.04 1.21 1.29 1prvA16 ILE 40 HG23 0.24 -0.03 -0.15 -0.04 0.93 0.95 1prvA16 ILE 40 HD13 -0.02 -0.02 -0.13 -0.04 0.88 0.67 1prvA16 LYS 41 H 0.15 0.43 -0.24 -0.55 8.42 8.20 1prvA16 LYS 41 HA 0.14 0.05 0.50 -0.75 4.32 4.25 1prvA16 LYS 41 HB2 0.11 -0.03 0.09 -0.04 1.87 2.00 1prvA16 LYS 41 HB3 0.09 0.09 0.14 -0.04 1.79 2.07 1prvA16 LYS 41 HG2 0.06 0.02 -0.17 -0.04 1.46 1.33 1prvA16 LYS 41 HG3 0.07 -0.01 0.03 -0.04 1.46 1.51 1prvA16 LYS 41 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1prvA16 LYS 41 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.65 1prvA16 LYS 41 HE2 0.06 0.04 -0.00 -0.04 2.99 3.05 1prvA16 LYS 41 HE3 0.04 0.00 -0.05 -0.04 2.99 2.94 1prvA16 GLU 42 H 0.09 0.60 -0.01 -0.55 8.60 8.73 1prvA16 GLU 42 HA 0.06 -0.01 0.32 -0.75 4.29 3.91 1prvA16 GLU 42 HB2 0.05 0.04 0.17 -0.04 2.09 2.30 1prvA16 GLU 42 HB3 0.04 -0.04 -0.04 -0.04 1.99 1.91 1prvA16 GLU 42 HG2 0.04 -0.04 -0.01 -0.04 2.34 2.29 1prvA16 GLU 42 HG3 0.05 0.12 -0.04 -0.04 2.34 2.43 1prvA16 LEU 43 H 0.07 0.44 -0.09 -0.55 8.37 8.25 1prvA16 LEU 43 HA 0.06 0.04 0.51 -0.75 4.35 4.21 1prvA16 LEU 43 HB2 0.01 0.06 0.06 -0.04 1.64 1.73 1prvA16 LEU 43 HB3 -0.03 -0.06 -0.10 -0.04 1.64 1.41 1prvA16 LEU 43 HG -0.04 -0.11 -0.10 -0.04 1.64 1.35 1prvA16 LEU 43 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 1prvA16 LEU 43 HD23 0.01 0.03 -0.10 -0.04 0.89 0.79 1prvA16 HIS 44 H 0.18 0.21 -0.24 -0.55 8.41 8.02 1prvA16 HIS 44 HA 0.16 0.08 0.42 -0.75 4.63 4.54 1prvA16 HIS 44 HB2 0.06 -0.02 0.04 -0.04 3.26 3.30 1prvA16 HIS 44 HB3 0.06 0.14 -0.49 -0.04 3.20 2.87 1prvA16 HIS 44 HD2 0.04 0.07 0.10 -0.04 6.97 7.14 1prvA16 HIS 44 HE1 0.03 -0.03 -0.12 -0.04 7.75 7.58 1prvA16 TYR 45 H 0.12 0.25 0.02 -0.55 8.29 8.13 1prvA16 TYR 45 HA -0.34 0.17 0.38 -0.75 4.56 4.01 1prvA16 TYR 45 HB2 -0.10 -0.05 -0.08 -0.04 3.06 2.79 1prvA16 TYR 45 HB3 -0.13 0.08 -0.34 -0.04 2.98 2.54 1prvA16 TYR 45 HD2 -0.02 0.19 -0.20 -0.04 7.15 7.08 1prvA16 TYR 45 HE2 -0.00 0.03 0.02 -0.04 6.85 6.86 1prvA16 SER 46 H -0.01 0.08 0.01 -0.55 8.46 8.00 1prvA16 SER 46 HA -0.07 0.05 0.29 -0.75 4.49 4.00 1prvA16 SER 46 HB2 0.01 0.08 0.16 -0.04 3.95 4.16 1prvA16 SER 46 HB3 -0.28 -0.01 0.07 -0.04 3.93 3.67 1prvA16 PRO 47 HA -0.13 -0.02 0.42 -0.51 4.44 4.20 1prvA16 PRO 47 HB2 -0.09 0.09 -0.07 -0.04 2.28 2.18 1prvA16 PRO 47 HB3 -0.09 0.02 0.05 -0.04 2.02 1.96 1prvA16 PRO 47 HG2 -0.46 0.06 -0.03 -0.04 2.03 1.57 1prvA16 PRO 47 HG3 -0.45 0.02 0.00 -0.04 2.03 1.56 1prvA16 PRO 47 HD2 -1.37 -0.04 -0.37 -0.04 3.68 1.87 1prvA16 PRO 47 HD3 -1.47 0.04 0.04 -0.04 3.65 2.23 1prvA16 SER 48 H -0.04 0.08 0.21 -0.55 8.46 8.17 1prvA16 SER 48 HA -0.01 -0.01 0.31 -0.75 4.49 4.02 1prvA16 SER 48 HB2 0.02 0.25 0.04 -0.04 3.95 4.22 1prvA16 SER 48 HB3 0.00 -0.01 0.12 -0.04 3.93 4.00 1prvA16 ALA 49 H -0.02 0.29 -0.25 -0.55 8.40 7.88 1prvA16 ALA 49 HA 0.06 0.15 0.42 -0.75 4.34 4.21 1prvA16 ALA 49 HB3 0.01 0.03 -0.00 -0.04 1.41 1.41 1prvA16 VAL 50 H -0.00 -0.02 -0.24 -0.55 8.24 7.43 1prvA16 VAL 50 HA 0.00 0.11 0.46 -0.75 4.13 3.95 1prvA16 VAL 50 HB -0.01 -0.03 0.16 -0.04 2.12 2.21 1prvA16 VAL 50 HG13 -0.00 0.00 0.00 -0.04 0.97 0.93 1prvA16 VAL 50 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.93 1prvA16 ALA 51 H 0.01 0.56 0.13 -0.55 8.40 8.55 1prvA16 ALA 51 HA -0.00 0.06 0.43 -0.75 4.34 4.07 1prvA16 ALA 51 HB3 -0.01 0.03 -0.14 -0.04 1.41 1.26 1prvA16 ARG 52 H -0.01 0.03 0.05 -0.55 8.46 7.99 1prvA16 ARG 52 HA 0.00 0.24 0.93 -0.75 4.34 4.75 1prvA16 ARG 52 HB2 -0.01 -0.15 0.16 -0.04 1.90 1.86 1prvA16 ARG 52 HB3 -0.00 0.03 0.04 -0.04 1.80 1.83 1prvA16 ARG 52 HG2 -0.00 -0.06 -0.30 -0.04 1.67 1.27 1prvA16 ARG 52 HG3 -0.00 -0.01 -0.03 -0.04 1.67 1.59 1prvA16 ARG 52 HD2 0.00 0.25 0.01 -0.04 3.22 3.43 1prvA16 ARG 52 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.11 1prvA16 SER 53 H -0.01 -0.01 0.08 -0.55 8.46 7.97 1prvA16 SER 53 HA -0.03 0.19 0.46 -0.75 4.49 4.35 1prvA16 SER 53 HB2 -0.01 0.22 0.05 -0.04 3.95 4.17 1prvA16 SER 53 HB3 -0.01 -0.16 0.04 -0.04 3.93 3.75 1prvA16 LEU 54 H -0.02 0.11 0.16 -0.55 8.37 8.08 1prvA16 LEU 54 HA -0.02 0.00 0.33 -0.75 4.35 3.91 1prvA16 LEU 54 HB2 -0.03 -0.13 -0.28 -0.04 1.64 1.16 1prvA16 LEU 54 HB3 -0.03 0.15 0.24 -0.04 1.64 1.96 1prvA16 LEU 54 HG -0.02 -0.05 0.08 -0.04 1.64 1.61 1prvA16 LEU 54 HD13 -0.02 0.00 0.02 -0.04 0.93 0.90 1prvA16 LEU 54 HD23 -0.02 0.00 0.08 -0.04 0.89 0.91 1prvA16 LYS 55 H -0.02 0.13 -0.19 -0.55 8.42 7.78 1prvA16 LYS 55 HA -0.02 0.06 0.54 -0.75 4.32 4.14 1prvA16 LYS 55 HB2 -0.06 0.21 -0.24 -0.04 1.87 1.74 1prvA16 LYS 55 HB3 -0.05 0.01 -0.14 -0.04 1.79 1.57 1prvA16 LYS 55 HG2 -0.04 0.08 -0.05 -0.04 1.46 1.41 1prvA16 LYS 55 HG3 -0.02 -0.12 -0.14 -0.04 1.46 1.13 1prvA16 LYS 55 HD2 -0.02 -0.13 0.14 -0.04 1.69 1.64 1prvA16 LYS 55 HD3 -0.03 0.11 0.07 -0.04 1.68 1.79 1prvA16 LYS 55 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 1prvA16 LYS 55 HE3 -0.01 0.07 0.00 -0.04 2.99 3.01 1prvA16 VAL 56 H -0.01 0.16 0.02 -0.55 8.24 7.86 1prvA16 VAL 56 HA -0.01 0.23 0.64 -0.75 4.13 4.24 1prvA16 VAL 56 HB -0.00 0.03 0.05 -0.04 2.12 2.15 1prvA16 VAL 56 HG13 -0.01 0.00 -0.21 -0.04 0.97 0.71 1prvA16 VAL 56 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92