============================================================================= 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 19.880 28.225 -8.119 -99.200 -91.000 PHE 27 1.000 21.300 40.441 -5.514 -99.200 -91.000 TRP 37 1.040 11.183 35.278 -1.300 -99.200 -91.000 TRP6 37 1.020 11.581 33.263 -0.062 -99.200 -91.000 HIS 44 0.900 -4.336 27.869 1.066 -99.200 -91.000 TYR 45 0.840 3.618 24.537 -1.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prvA11 MET 1 HA 0.16 -0.13 0.14 -0.75 4.52 3.93 1prvA11 MET 1 HB2 0.05 0.01 0.06 -0.04 2.15 2.22 1prvA11 MET 1 HB3 -0.01 0.04 -0.08 -0.04 2.03 1.94 1prvA11 MET 1 HG2 0.02 0.05 -0.02 -0.04 2.63 2.64 1prvA11 MET 1 HG3 0.08 0.03 -0.05 -0.04 2.56 2.58 1prvA11 MET 1 HE3 0.06 0.01 -0.01 -0.04 2.10 2.12 1prvA11 ALA 2 H -0.78 0.04 -0.06 -0.55 8.40 7.05 1prvA11 ALA 2 HA -0.13 0.21 0.53 -0.75 4.34 4.20 1prvA11 ALA 2 HB3 0.00 -0.03 0.06 -0.04 1.41 1.40 1prvA11 THR 3 H -0.49 -0.11 0.16 -0.55 8.28 7.28 1prvA11 THR 3 HA -0.29 0.06 0.43 -0.75 4.39 3.83 1prvA11 THR 3 HB -0.10 0.34 0.13 -0.04 4.32 4.65 1prvA11 THR 3 HG23 -0.02 -0.03 -0.12 -0.04 1.22 1.01 1prvA11 ILE 4 H 0.11 -0.13 0.25 -0.55 8.25 7.93 1prvA11 ILE 4 HA 0.24 0.22 0.75 -0.75 4.18 4.64 1prvA11 ILE 4 HB 0.06 0.10 -0.24 -0.04 1.89 1.77 1prvA11 ILE 4 HG12 0.01 -0.08 0.08 -0.04 1.49 1.45 1prvA11 ILE 4 HG13 0.02 0.09 0.09 -0.04 1.21 1.37 1prvA11 ILE 4 HG23 0.04 -0.01 -0.09 -0.04 0.93 0.83 1prvA11 ILE 4 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 1prvA11 LYS 5 H 0.20 -0.13 0.21 -0.55 8.42 8.14 1prvA11 LYS 5 HA 0.06 0.11 0.38 -0.75 4.32 4.12 1prvA11 LYS 5 HB2 0.08 0.08 0.15 -0.04 1.87 2.13 1prvA11 LYS 5 HB3 0.20 -0.11 0.18 -0.04 1.79 2.03 1prvA11 LYS 5 HG2 0.07 0.11 -0.01 -0.04 1.46 1.58 1prvA11 LYS 5 HG3 0.07 0.05 -0.25 -0.04 1.46 1.29 1prvA11 LYS 5 HD2 0.02 0.06 -0.05 -0.04 1.69 1.69 1prvA11 LYS 5 HD3 0.02 -0.06 0.01 -0.04 1.68 1.61 1prvA11 LYS 5 HE2 0.03 -0.07 0.05 -0.04 2.99 2.95 1prvA11 LYS 5 HE3 0.03 0.06 0.02 -0.04 2.99 3.06 1prvA11 ASP 6 H 0.27 0.08 -0.03 -0.55 8.40 8.17 1prvA11 ASP 6 HA -0.07 0.12 0.36 -0.75 4.63 4.28 1prvA11 ASP 6 HB2 -0.69 -0.06 0.02 -0.04 2.71 1.93 1prvA11 ASP 6 HB3 -0.20 0.09 -0.00 -0.04 2.70 2.54 1prvA11 VAL 7 H -0.49 -0.04 -0.40 -0.55 8.24 6.75 1prvA11 VAL 7 HA -0.27 0.09 0.27 -0.75 4.13 3.47 1prvA11 VAL 7 HB -0.03 -0.06 0.02 -0.04 2.12 2.00 1prvA11 VAL 7 HG13 -0.09 0.02 -0.16 -0.04 0.97 0.70 1prvA11 VAL 7 HG23 -0.25 0.01 -0.12 -0.04 0.95 0.55 1prvA11 ALA 8 H -0.06 0.49 -0.22 -0.55 8.40 8.06 1prvA11 ALA 8 HA -0.09 0.01 0.32 -0.75 4.34 3.83 1prvA11 ALA 8 HB3 -0.05 0.02 0.12 -0.04 1.41 1.46 1prvA11 LYS 9 H -0.06 0.28 -0.03 -0.55 8.42 8.06 1prvA11 LYS 9 HA -0.05 0.00 0.40 -0.75 4.32 3.92 1prvA11 LYS 9 HB2 -0.05 0.06 0.11 -0.04 1.87 1.95 1prvA11 LYS 9 HB3 -0.04 0.02 0.05 -0.04 1.79 1.78 1prvA11 LYS 9 HG2 -0.03 -0.02 -0.02 -0.04 1.46 1.35 1prvA11 LYS 9 HG3 -0.03 0.00 0.07 -0.04 1.46 1.46 1prvA11 LYS 9 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.64 1prvA11 LYS 9 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.64 1prvA11 LYS 9 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1prvA11 LYS 9 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 1prvA11 ARG 10 H -0.10 0.53 -0.26 -0.55 8.46 8.07 1prvA11 ARG 10 HA -0.07 0.03 0.43 -0.75 4.34 3.98 1prvA11 ARG 10 HB2 -0.14 -0.02 0.00 -0.04 1.90 1.70 1prvA11 ARG 10 HB3 -0.14 0.04 0.15 -0.04 1.80 1.81 1prvA11 ARG 10 HG2 -0.11 -0.04 -0.03 -0.04 1.67 1.45 1prvA11 ARG 10 HG3 -0.08 0.03 -0.19 -0.04 1.67 1.39 1prvA11 ARG 10 HD2 -0.08 -0.03 0.02 -0.04 3.22 3.09 1prvA11 ARG 10 HD3 -0.07 -0.01 -0.02 -0.04 3.22 3.09 1prvA11 ALA 11 H -0.09 0.63 -0.05 -0.55 8.40 8.34 1prvA11 ALA 11 HA -0.06 0.07 0.49 -0.75 4.34 4.08 1prvA11 ALA 11 HB3 -0.09 -0.01 0.06 -0.04 1.41 1.33 1prvA11 ASN 12 H -0.06 0.13 -0.99 -0.55 8.53 7.07 1prvA11 ASN 12 HA -0.04 0.02 0.29 -0.75 4.76 4.28 1prvA11 ASN 12 HB2 -0.04 0.07 -0.11 -0.04 2.88 2.77 1prvA11 ASN 12 HB3 -0.04 0.13 0.06 -0.04 2.79 2.90 1prvA11 ASN 12 HD21 -0.03 0.06 0.04 -0.04 7.03 7.06 1prvA11 ASN 12 HD22 -0.02 -0.08 0.01 -0.04 7.74 7.61 1prvA11 VAL 13 H -0.06 0.70 0.02 -0.55 8.24 8.35 1prvA11 VAL 13 HA -0.05 0.07 0.64 -0.75 4.13 4.03 1prvA11 VAL 13 HB -0.08 -0.13 0.02 -0.04 2.12 1.88 1prvA11 VAL 13 HG13 -0.05 0.07 -0.22 -0.04 0.97 0.73 1prvA11 VAL 13 HG23 -0.10 -0.01 -0.18 -0.04 0.95 0.62 1prvA11 SER 14 H -0.06 0.14 0.11 -0.55 8.46 8.11 1prvA11 SER 14 HA -0.05 0.13 0.42 -0.75 4.49 4.24 1prvA11 SER 14 HB2 -0.06 -0.05 0.12 -0.04 3.95 3.92 1prvA11 SER 14 HB3 -0.05 -0.05 0.12 -0.04 3.93 3.92 1prvA11 THR 15 H -0.05 0.21 0.18 -0.55 8.28 8.08 1prvA11 THR 15 HA -0.08 0.12 0.40 -0.75 4.39 4.08 1prvA11 THR 15 HB -0.03 0.06 0.15 -0.04 4.32 4.45 1prvA11 THR 15 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.14 1prvA11 THR 16 H -0.09 0.07 -0.31 -0.55 8.28 7.40 1prvA11 THR 16 HA -0.14 0.10 0.37 -0.75 4.39 3.97 1prvA11 THR 16 HB -0.12 0.01 -0.01 -0.04 4.32 4.15 1prvA11 THR 16 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 1prvA11 THR 17 H -0.21 0.22 -0.30 -0.55 8.28 7.43 1prvA11 THR 17 HA -0.61 0.05 0.38 -0.75 4.39 3.45 1prvA11 THR 17 HB -0.15 0.15 -0.03 -0.04 4.32 4.25 1prvA11 THR 17 HG23 -0.07 0.01 -0.04 -0.04 1.22 1.09 1prvA11 VAL 18 H -0.19 0.31 -0.27 -0.55 8.24 7.53 1prvA11 VAL 18 HA -0.22 0.06 0.40 -0.75 4.13 3.61 1prvA11 VAL 18 HB -0.12 0.11 0.13 -0.04 2.12 2.21 1prvA11 VAL 18 HG13 -0.17 -0.01 -0.04 -0.04 0.97 0.71 1prvA11 VAL 18 HG23 -0.13 0.04 -0.07 -0.04 0.95 0.74 1prvA11 SER 19 H -0.18 0.53 -0.19 -0.55 8.46 8.08 1prvA11 SER 19 HA -0.04 0.01 0.38 -0.75 4.49 4.09 1prvA11 SER 19 HB2 -0.06 0.01 0.11 -0.04 3.95 3.97 1prvA11 SER 19 HB3 -0.06 0.17 0.12 -0.04 3.93 4.12 1prvA11 HIS 20 H -0.23 0.39 -0.38 -0.55 8.41 7.64 1prvA11 HIS 20 HA -0.03 -0.02 0.40 -0.75 4.63 4.22 1prvA11 HIS 20 HB2 -0.07 0.25 0.12 -0.04 3.26 3.52 1prvA11 HIS 20 HB3 -0.04 -0.17 0.10 -0.04 3.20 3.05 1prvA11 HIS 20 HD2 -0.02 -0.07 -0.07 -0.04 6.97 6.77 1prvA11 HIS 20 HE1 -0.02 -0.03 -0.09 -0.04 7.75 7.56 1prvA11 VAL 21 H -0.09 0.37 -0.35 -0.55 8.24 7.62 1prvA11 VAL 21 HA -0.10 0.01 0.50 -0.75 4.13 3.79 1prvA11 VAL 21 HB -0.42 0.19 0.18 -0.04 2.12 2.03 1prvA11 VAL 21 HG13 -0.91 -0.00 -0.02 -0.04 0.97 -0.01 1prvA11 VAL 21 HG23 -0.23 0.02 -0.02 -0.04 0.95 0.68 1prvA11 ILE 22 H -0.08 0.41 -0.06 -0.55 8.25 7.97 1prvA11 ILE 22 HA 0.31 0.02 0.33 -0.75 4.18 4.09 1prvA11 ILE 22 HB 0.05 0.12 0.18 -0.04 1.89 2.20 1prvA11 ILE 22 HG12 0.09 -0.02 0.02 -0.04 1.49 1.54 1prvA11 ILE 22 HG13 -0.08 0.17 0.03 -0.04 1.21 1.29 1prvA11 ILE 22 HG23 0.13 -0.00 -0.11 -0.04 0.93 0.90 1prvA11 ILE 22 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.81 1prvA11 ASN 23 H 0.07 0.28 -0.19 -0.55 8.53 8.15 1prvA11 ASN 23 HA 0.09 0.19 0.74 -0.75 4.76 5.02 1prvA11 ASN 23 HB2 0.05 0.01 0.10 -0.04 2.88 2.99 1prvA11 ASN 23 HB3 0.06 -0.04 -0.02 -0.04 2.79 2.75 1prvA11 ASN 23 HD21 0.06 0.02 0.05 -0.04 7.03 7.12 1prvA11 ASN 23 HD22 0.07 -0.09 -0.07 -0.04 7.74 7.60 1prvA11 LYS 24 H 0.07 0.21 -0.64 -0.55 8.42 7.50 1prvA11 LYS 24 HA -0.04 0.02 0.35 -0.75 4.32 3.90 1prvA11 LYS 24 HB2 0.01 0.10 -0.21 -0.04 1.87 1.73 1prvA11 LYS 24 HB3 -0.13 -0.10 0.10 -0.04 1.79 1.62 1prvA11 LYS 24 HG2 0.03 -0.01 0.08 -0.04 1.46 1.52 1prvA11 LYS 24 HG3 0.12 0.11 -0.11 -0.04 1.46 1.55 1prvA11 LYS 24 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1prvA11 LYS 24 HD3 -0.17 -0.10 -0.00 -0.04 1.68 1.37 1prvA11 LYS 24 HE2 0.20 -0.03 0.01 -0.04 2.99 3.13 1prvA11 LYS 24 HE3 0.16 0.05 -0.01 -0.04 2.99 3.14 1prvA11 THR 25 H 0.01 0.41 0.02 -0.55 8.28 8.18 1prvA11 THR 25 HA 0.01 0.14 0.45 -0.75 4.39 4.23 1prvA11 THR 25 HB -0.12 -0.10 0.10 -0.04 4.32 4.16 1prvA11 THR 25 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.14 1prvA11 ARG 26 H -0.07 0.07 0.05 -0.55 8.46 7.95 1prvA11 ARG 26 HA 0.01 0.15 0.70 -0.75 4.34 4.44 1prvA11 ARG 26 HB2 -0.10 -0.05 0.06 -0.04 1.90 1.78 1prvA11 ARG 26 HB3 -0.03 0.05 -0.08 -0.04 1.80 1.70 1prvA11 ARG 26 HG2 -0.10 0.07 -0.05 -0.04 1.67 1.55 1prvA11 ARG 26 HG3 -0.28 -0.06 -0.06 -0.04 1.67 1.24 1prvA11 ARG 26 HD2 -0.34 -0.03 -0.02 -0.04 3.22 2.79 1prvA11 ARG 26 HD3 -0.09 0.02 -0.03 -0.04 3.22 3.08 1prvA11 PHE 27 H 0.18 0.20 0.12 -0.55 8.34 8.29 1prvA11 PHE 27 HA 0.02 0.06 0.52 -0.75 4.62 4.46 1prvA11 PHE 27 HB2 0.00 0.10 0.17 -0.04 3.15 3.38 1prvA11 PHE 27 HB3 0.01 -0.04 0.13 -0.04 3.06 3.12 1prvA11 PHE 27 HD2 0.02 -0.08 -0.02 -0.04 7.28 7.16 1prvA11 PHE 27 HE2 0.02 0.03 -0.03 -0.04 7.38 7.36 1prvA11 PHE 27 HZ 0.03 0.03 -0.02 -0.04 7.32 7.32 1prvA11 VAL 28 H -0.07 0.20 0.15 -0.55 8.24 7.97 1prvA11 VAL 28 HA 0.07 0.28 0.76 -0.75 4.13 4.48 1prvA11 VAL 28 HB 0.01 -0.03 0.17 -0.04 2.12 2.23 1prvA11 VAL 28 HG13 0.02 0.06 -0.18 -0.04 0.97 0.82 1prvA11 VAL 28 HG23 -0.05 0.01 0.02 -0.04 0.95 0.88 1prvA11 ALA 29 H 0.30 0.24 -0.39 -0.55 8.40 8.00 1prvA11 ALA 29 HA 0.24 0.11 0.28 -0.75 4.34 4.21 1prvA11 ALA 29 HB3 0.08 0.07 0.04 -0.04 1.41 1.55 1prvA11 GLU 30 H 0.03 -0.03 -0.54 -0.55 8.60 7.52 1prvA11 GLU 30 HA -0.02 -0.00 0.29 -0.75 4.29 3.80 1prvA11 GLU 30 HB2 0.10 0.26 -0.09 -0.04 2.09 2.31 1prvA11 GLU 30 HB3 0.07 0.01 0.04 -0.04 1.99 2.07 1prvA11 GLU 30 HG2 0.18 -0.10 -0.16 -0.04 2.34 2.22 1prvA11 GLU 30 HG3 0.14 0.08 -0.08 -0.04 2.34 2.44 1prvA11 GLU 31 H 0.05 0.46 -0.86 -0.55 8.60 7.69 1prvA11 GLU 31 HA 0.03 0.07 0.36 -0.75 4.29 4.00 1prvA11 GLU 31 HB2 0.03 0.10 0.14 -0.04 2.09 2.31 1prvA11 GLU 31 HB3 0.02 -0.02 0.12 -0.04 1.99 2.06 1prvA11 GLU 31 HG2 0.00 -0.01 -0.18 -0.04 2.34 2.12 1prvA11 GLU 31 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1prvA11 THR 32 H -0.01 0.27 -0.09 -0.55 8.28 7.90 1prvA11 THR 32 HA -0.04 0.12 0.39 -0.75 4.39 4.10 1prvA11 THR 32 HB -0.05 -0.04 0.02 -0.04 4.32 4.21 1prvA11 THR 32 HG23 -0.07 0.02 -0.04 -0.04 1.22 1.09 1prvA11 ARG 33 H -0.05 0.01 -0.37 -0.55 8.46 7.49 1prvA11 ARG 33 HA -0.28 0.04 0.38 -0.75 4.34 3.73 1prvA11 ARG 33 HB2 -0.00 0.03 0.15 -0.04 1.90 2.04 1prvA11 ARG 33 HB3 0.08 0.09 0.02 -0.04 1.80 1.95 1prvA11 ARG 33 HG2 -0.11 0.07 0.07 -0.04 1.67 1.66 1prvA11 ARG 33 HG3 -0.11 -0.11 0.02 -0.04 1.67 1.43 1prvA11 ARG 33 HD2 -0.21 -0.25 0.04 -0.04 3.22 2.76 1prvA11 ARG 33 HD3 -0.12 0.11 0.04 -0.04 3.22 3.21 1prvA11 ASN 34 H 0.05 0.75 -0.03 -0.55 8.53 8.75 1prvA11 ASN 34 HA 0.33 0.02 0.42 -0.75 4.76 4.78 1prvA11 ASN 34 HB2 0.13 -0.02 0.07 -0.04 2.88 3.02 1prvA11 ASN 34 HB3 0.09 0.14 0.12 -0.04 2.79 3.09 1prvA11 ASN 34 HD21 0.03 0.22 0.21 -0.04 7.03 7.45 1prvA11 ASN 34 HD22 0.03 -0.06 -0.00 -0.04 7.74 7.66 1prvA11 ALA 35 H -0.01 0.48 -0.21 -0.55 8.40 8.11 1prvA11 ALA 35 HA 0.00 0.03 0.41 -0.75 4.34 4.03 1prvA11 ALA 35 HB3 -0.03 0.04 0.12 -0.04 1.41 1.49 1prvA11 VAL 36 H -0.16 0.60 -0.16 -0.55 8.24 7.97 1prvA11 VAL 36 HA -0.15 0.02 0.46 -0.75 4.13 3.71 1prvA11 VAL 36 HB -0.51 0.17 0.21 -0.04 2.12 1.95 1prvA11 VAL 36 HG13 -0.51 -0.03 -0.10 -0.04 0.97 0.29 1prvA11 VAL 36 HG23 -0.21 0.01 -0.00 -0.04 0.95 0.71 1prvA11 TRP 37 H -0.18 0.58 -0.06 -0.55 7.97 7.76 1prvA11 TRP 37 HA -0.00 -0.02 0.41 -0.75 4.62 4.26 1prvA11 TRP 37 HB2 -0.01 0.10 0.16 -0.04 3.23 3.43 1prvA11 TRP 37 HB3 -0.00 -0.02 0.04 -0.04 3.23 3.20 1prvA11 TRP 37 HD1 -0.02 -0.09 -0.22 -0.04 7.22 6.85 1prvA11 TRP 37 HE1 -0.03 -0.02 -0.05 -0.04 10.20 10.05 1prvA11 TRP 37 HE3 0.01 -0.03 0.02 -0.04 7.59 7.55 1prvA11 TRP 37 HZ2 -0.02 0.22 -0.05 -0.04 7.44 7.55 1prvA11 TRP 37 HZ3 0.01 -0.07 -0.00 -0.04 7.13 7.03 1prvA11 TRP 37 HH2 -0.00 -0.00 0.00 -0.04 7.19 7.15 1prvA11 ALA 38 H 0.12 0.52 -0.34 -0.55 8.40 8.16 1prvA11 ALA 38 HA 0.09 0.04 0.44 -0.75 4.34 4.15 1prvA11 ALA 38 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 1prvA11 ALA 39 H 0.00 0.52 -0.13 -0.55 8.40 8.26 1prvA11 ALA 39 HA -0.04 0.01 0.38 -0.75 4.34 3.94 1prvA11 ALA 39 HB3 -0.08 0.03 0.12 -0.04 1.41 1.44 1prvA11 ILE 40 H 0.07 0.51 -0.30 -0.55 8.25 7.98 1prvA11 ILE 40 HA 0.11 -0.15 0.37 -0.75 4.18 3.76 1prvA11 ILE 40 HB 0.27 0.17 0.17 -0.04 1.89 2.46 1prvA11 ILE 40 HG12 0.34 -0.03 0.01 -0.04 1.49 1.77 1prvA11 ILE 40 HG13 0.25 -0.13 0.01 -0.04 1.21 1.29 1prvA11 ILE 40 HG23 0.20 0.04 -0.19 -0.04 0.93 0.94 1prvA11 ILE 40 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.80 1prvA11 LYS 41 H 0.09 0.38 -0.32 -0.55 8.42 8.01 1prvA11 LYS 41 HA 0.05 0.13 0.53 -0.75 4.32 4.27 1prvA11 LYS 41 HB2 0.06 0.07 0.10 -0.04 1.87 2.06 1prvA11 LYS 41 HB3 0.03 -0.03 0.13 -0.04 1.79 1.87 1prvA11 LYS 41 HG2 0.04 -0.02 -0.00 -0.04 1.46 1.43 1prvA11 LYS 41 HG3 0.08 0.01 -0.15 -0.04 1.46 1.35 1prvA11 LYS 41 HD2 0.08 0.12 0.01 -0.04 1.69 1.86 1prvA11 LYS 41 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.63 1prvA11 LYS 41 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.94 1prvA11 LYS 41 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.88 1prvA11 GLU 42 H -0.01 0.29 -0.61 -0.55 8.60 7.72 1prvA11 GLU 42 HA -0.04 0.08 0.58 -0.75 4.29 4.16 1prvA11 GLU 42 HB2 -0.03 0.05 0.06 -0.04 2.09 2.13 1prvA11 GLU 42 HB3 -0.06 -0.01 0.16 -0.04 1.99 2.04 1prvA11 GLU 42 HG2 -0.06 -0.01 -0.14 -0.04 2.34 2.09 1prvA11 GLU 42 HG3 -0.04 -0.01 0.02 -0.04 2.34 2.28 1prvA11 LEU 43 H -0.07 0.15 -0.05 -0.55 8.37 7.85 1prvA11 LEU 43 HA -0.21 0.18 0.71 -0.75 4.35 4.27 1prvA11 LEU 43 HB2 -0.07 -0.05 0.18 -0.04 1.64 1.66 1prvA11 LEU 43 HB3 0.06 0.01 0.09 -0.04 1.64 1.77 1prvA11 LEU 43 HG -0.07 -0.05 -0.01 -0.04 1.64 1.46 1prvA11 LEU 43 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.90 1prvA11 LEU 43 HD23 -0.08 0.04 -0.19 -0.04 0.89 0.62 1prvA11 HIS 44 H 0.18 -0.05 0.13 -0.55 8.41 8.13 1prvA11 HIS 44 HA 0.08 0.21 0.48 -0.75 4.63 4.64 1prvA11 HIS 44 HB2 0.11 -0.08 -0.05 -0.04 3.26 3.20 1prvA11 HIS 44 HB3 0.06 -0.01 0.15 -0.04 3.20 3.35 1prvA11 HIS 44 HD2 0.05 -0.09 -0.18 -0.04 6.97 6.71 1prvA11 HIS 44 HE1 0.02 -0.05 0.02 -0.04 7.75 7.70 1prvA11 TYR 45 H 0.28 0.18 0.23 -0.55 8.29 8.43 1prvA11 TYR 45 HA 0.06 -0.02 0.52 -0.75 4.56 4.37 1prvA11 TYR 45 HB2 0.03 0.18 0.26 -0.04 3.06 3.50 1prvA11 TYR 45 HB3 0.05 0.04 0.04 -0.04 2.98 3.08 1prvA11 TYR 45 HD2 0.04 0.15 -0.23 -0.04 7.15 7.07 1prvA11 TYR 45 HE2 0.02 0.05 -0.17 -0.04 6.85 6.71 1prvA11 SER 46 H -0.03 0.04 0.01 -0.55 8.46 7.94 1prvA11 SER 46 HA 0.10 0.12 0.43 -0.75 4.49 4.38 1prvA11 SER 46 HB2 0.03 -0.03 -0.02 -0.04 3.95 3.89 1prvA11 SER 46 HB3 0.06 0.24 -0.14 -0.04 3.93 4.05 1prvA11 PRO 47 HA 0.02 0.05 0.52 -0.51 4.44 4.52 1prvA11 PRO 47 HB2 0.14 0.05 0.03 -0.04 2.28 2.46 1prvA11 PRO 47 HB3 0.09 0.00 0.12 -0.04 2.02 2.19 1prvA11 PRO 47 HG2 0.31 0.04 0.10 -0.04 2.03 2.44 1prvA11 PRO 47 HG3 0.18 0.13 0.17 -0.04 2.03 2.47 1prvA11 PRO 47 HD2 0.20 0.16 0.13 -0.04 3.68 4.12 1prvA11 PRO 47 HD3 0.19 0.07 0.13 -0.04 3.65 3.99 1prvA11 SER 48 H 0.09 0.13 -0.13 -0.55 8.46 8.00 1prvA11 SER 48 HA 0.03 0.13 0.48 -0.75 4.49 4.38 1prvA11 SER 48 HB2 -0.01 0.01 0.14 -0.04 3.95 4.04 1prvA11 SER 48 HB3 -0.01 0.03 0.15 -0.04 3.93 4.06 1prvA11 ALA 49 H 0.01 0.59 -0.46 -0.55 8.40 7.99 1prvA11 ALA 49 HA -0.00 0.03 0.44 -0.75 4.34 4.06 1prvA11 ALA 49 HB3 0.00 0.04 -0.08 -0.04 1.41 1.34 1prvA11 VAL 50 H -0.01 0.51 0.20 -0.55 8.24 8.39 1prvA11 VAL 50 HA -0.02 -0.04 0.50 -0.75 4.13 3.82 1prvA11 VAL 50 HB -0.05 0.01 0.17 -0.04 2.12 2.21 1prvA11 VAL 50 HG13 -0.05 0.01 0.19 -0.04 0.97 1.08 1prvA11 VAL 50 HG23 -0.05 0.02 -0.01 -0.04 0.95 0.87 1prvA11 ALA 51 H -0.01 0.06 0.17 -0.55 8.40 8.07 1prvA11 ALA 51 HA -0.01 0.08 0.49 -0.75 4.34 4.14 1prvA11 ALA 51 HB3 -0.00 0.04 -0.01 -0.04 1.41 1.39 1prvA11 ARG 52 H -0.01 0.19 0.19 -0.55 8.46 8.28 1prvA11 ARG 52 HA -0.01 0.06 0.34 -0.75 4.34 3.98 1prvA11 ARG 52 HB2 -0.01 -0.08 -0.10 -0.04 1.90 1.66 1prvA11 ARG 52 HB3 -0.01 0.15 0.18 -0.04 1.80 2.08 1prvA11 ARG 52 HG2 -0.01 0.02 0.08 -0.04 1.67 1.72 1prvA11 ARG 52 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.67 1prvA11 ARG 52 HD2 -0.01 0.01 0.05 -0.04 3.22 3.23 1prvA11 ARG 52 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 1prvA11 SER 53 H -0.00 0.00 -0.11 -0.55 8.46 7.80 1prvA11 SER 53 HA -0.00 0.05 0.45 -0.75 4.49 4.23 1prvA11 SER 53 HB2 -0.00 0.00 0.04 -0.04 3.95 3.95 1prvA11 SER 53 HB3 -0.00 0.05 0.04 -0.04 3.93 3.97 1prvA11 LEU 54 H -0.00 0.06 0.16 -0.55 8.37 8.05 1prvA11 LEU 54 HA -0.00 0.07 0.40 -0.75 4.35 4.06 1prvA11 LEU 54 HB2 -0.00 -0.00 0.09 -0.04 1.64 1.68 1prvA11 LEU 54 HB3 -0.00 0.04 0.13 -0.04 1.64 1.77 1prvA11 LEU 54 HG -0.00 -0.04 0.02 -0.04 1.64 1.58 1prvA11 LEU 54 HD13 -0.00 0.01 -0.35 -0.04 0.93 0.55 1prvA11 LEU 54 HD23 -0.00 0.01 0.02 -0.04 0.89 0.87 1prvA11 LYS 55 H -0.00 0.08 0.17 -0.55 8.42 8.11 1prvA11 LYS 55 HA -0.00 0.19 0.71 -0.75 4.32 4.46 1prvA11 LYS 55 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.88 1prvA11 LYS 55 HB3 -0.00 0.01 0.05 -0.04 1.79 1.80 1prvA11 LYS 55 HG2 -0.00 -0.04 0.07 -0.04 1.46 1.45 1prvA11 LYS 55 HG3 -0.00 -0.00 0.02 -0.04 1.46 1.43 1prvA11 LYS 55 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 1prvA11 LYS 55 HD3 -0.00 0.12 -0.46 -0.04 1.68 1.29 1prvA11 LYS 55 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1prvA11 LYS 55 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.87 1prvA11 VAL 56 H -0.00 0.18 0.03 -0.55 8.24 7.89 1prvA11 VAL 56 HA -0.00 0.20 0.33 -0.75 4.13 3.90 1prvA11 VAL 56 HB -0.00 0.14 -0.22 -0.04 2.12 2.00 1prvA11 VAL 56 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 1prvA11 VAL 56 HG23 -0.00 0.01 0.03 -0.04 0.95 0.95