============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 1 0.900 44.016 44.309 38.418 -99.200 -91.000 PHE 3 1.000 43.134 52.892 32.114 -99.200 -91.000 PHE 4 1.000 47.285 51.407 34.023 -99.200 -91.000 TRP 45 1.040 43.657 71.190 57.485 -99.200 -91.000 TRP6 45 1.020 41.537 72.029 56.859 -99.200 -91.000 TYR 47 0.840 47.741 72.033 55.181 -99.200 -91.000 TRP 51 1.040 61.815 65.927 49.420 -99.200 -91.000 TRP6 51 1.020 63.815 64.694 49.760 -99.200 -91.000 TYR 56 0.840 55.609 64.797 39.188 -99.200 -91.000 HIS 97 0.900 64.671 49.418 37.897 -99.200 -91.000 PHE 104 1.000 59.881 57.361 35.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jpyA1 HIS 8 HA 0.25 -0.02 0.17 -0.75 4.63 4.27 1jpyA1 HIS 8 HB2 0.16 0.01 0.08 -0.04 3.26 3.47 1jpyA1 HIS 8 HB3 0.14 0.03 0.06 -0.04 3.20 3.38 1jpyA1 HIS 8 HD2 0.05 0.02 0.00 -0.04 6.97 6.99 1jpyA1 HIS 8 HE1 0.04 0.01 -0.04 -0.04 7.75 7.71 1jpyA1 THR 9 H 0.04 0.29 0.12 -0.55 8.28 8.18 1jpyA1 THR 9 HA 0.15 0.09 0.50 -0.75 4.39 4.38 1jpyA1 THR 9 HB 0.03 0.02 -0.03 -0.04 4.32 4.30 1jpyA1 THR 9 HG23 0.05 0.00 0.06 -0.04 1.22 1.29 1jpyA1 PHE 10 H 0.15 0.06 -0.35 -0.55 8.34 7.65 1jpyA1 PHE 10 HA -0.17 0.07 0.27 -0.75 4.62 4.04 1jpyA1 PHE 10 HB2 -0.21 -0.02 0.06 -0.04 3.15 2.94 1jpyA1 PHE 10 HB3 -0.48 0.00 -0.02 -0.04 3.06 2.52 1jpyA1 PHE 10 HD2 -1.33 -0.00 -0.17 -0.04 7.28 5.74 1jpyA1 PHE 10 HE2 -0.22 -0.01 -0.03 -0.04 7.38 7.08 1jpyA1 PHE 10 HZ -0.11 -0.02 -0.01 -0.04 7.32 7.14 1jpyA1 PHE 11 H 0.20 0.26 -0.43 -0.55 8.34 7.82 1jpyA1 PHE 11 HA -0.00 0.22 0.78 -0.75 4.62 4.87 1jpyA1 PHE 11 HB2 0.11 0.06 0.02 -0.04 3.15 3.30 1jpyA1 PHE 11 HB3 0.08 -0.03 0.10 -0.04 3.06 3.16 1jpyA1 PHE 11 HD2 0.17 0.04 -0.02 -0.04 7.28 7.43 1jpyA1 PHE 11 HE2 0.16 -0.00 -0.04 -0.04 7.38 7.45 1jpyA1 PHE 11 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.23 1jpyA1 GLN 12 H 0.03 0.26 -0.35 -0.55 8.47 7.87 1jpyA1 GLN 12 HA 0.05 0.03 0.42 -0.75 4.36 4.12 1jpyA1 GLN 12 HB2 0.02 0.18 0.09 -0.04 2.15 2.40 1jpyA1 GLN 12 HB3 0.01 0.10 0.07 -0.04 2.02 2.16 1jpyA1 GLN 12 HG2 0.04 -0.01 0.05 -0.04 2.40 2.44 1jpyA1 GLN 12 HG3 0.07 -0.03 -0.01 -0.04 2.39 2.38 1jpyA1 GLN 12 HE21 0.06 -0.06 0.04 -0.04 6.97 6.96 1jpyA1 GLN 12 HE22 0.03 0.00 0.04 -0.04 7.69 7.72 1jpyA1 LYS 13 H 0.01 0.16 0.14 -0.55 8.42 8.18 1jpyA1 LYS 13 HA -0.03 0.17 0.71 -0.75 4.32 4.42 1jpyA1 LYS 13 HB2 0.00 -0.06 -0.01 -0.04 1.87 1.77 1jpyA1 LYS 13 HB3 -0.01 0.12 -0.10 -0.04 1.79 1.76 1jpyA1 LYS 13 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 1jpyA1 LYS 13 HG3 0.00 0.03 -0.09 -0.04 1.46 1.36 1jpyA1 LYS 13 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.57 1jpyA1 LYS 13 HD3 0.00 0.04 -0.07 -0.04 1.68 1.61 1jpyA1 LYS 13 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1jpyA1 LYS 13 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 1jpyA1 PRO 14 HA -0.02 0.02 0.41 -0.51 4.44 4.34 1jpyA1 PRO 14 HB2 -0.01 0.01 -0.07 -0.04 2.28 2.17 1jpyA1 PRO 14 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 1jpyA1 PRO 14 HG2 -0.02 0.05 0.03 -0.04 2.03 2.05 1jpyA1 PRO 14 HG3 -0.03 0.05 0.04 -0.04 2.03 2.05 1jpyA1 PRO 14 HD2 -0.02 0.11 0.11 -0.04 3.68 3.85 1jpyA1 PRO 14 HD3 -0.04 0.17 0.17 -0.04 3.65 3.91 1jpyA1 GLU 15 H -0.01 0.11 0.19 -0.55 8.60 8.35 1jpyA1 GLU 15 HA 0.00 0.12 0.37 -0.75 4.29 4.03 1jpyA1 GLU 15 HB2 -0.00 -0.06 0.11 -0.04 2.09 2.10 1jpyA1 GLU 15 HB3 0.00 0.03 0.07 -0.04 1.99 2.05 1jpyA1 GLU 15 HG2 0.01 0.05 0.10 -0.04 2.34 2.45 1jpyA1 GLU 15 HG3 0.00 -0.01 0.16 -0.04 2.34 2.45 1jpyA1 SER 16 H -0.00 -0.02 -0.38 -0.55 8.46 7.51 1jpyA1 SER 16 HA -0.00 0.06 0.32 -0.75 4.49 4.12 1jpyA1 SER 16 HB2 -0.00 0.01 0.16 -0.04 3.95 4.08 1jpyA1 SER 16 HB3 -0.00 -0.05 0.07 -0.04 3.93 3.91 1jpyA1 CYS 17 H -0.00 0.64 -0.73 -0.55 8.50 7.86 1jpyA1 CYS 17 HA -0.00 0.15 0.97 -0.75 4.58 4.95 1jpyA1 CYS 17 HB2 -0.00 0.07 -0.11 -0.04 2.97 2.89 1jpyA1 CYS 17 HB3 -0.00 0.02 -0.08 -0.04 2.97 2.87 1jpyA1 PRO 18 HA 0.00 0.11 0.55 -0.51 4.44 4.59 1jpyA1 PRO 18 HB2 0.00 0.01 0.08 -0.04 2.28 2.33 1jpyA1 PRO 18 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 1jpyA1 PRO 18 HG2 -0.00 -0.01 0.09 -0.04 2.03 2.07 1jpyA1 PRO 18 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 1jpyA1 PRO 18 HD2 -0.00 0.07 0.17 -0.04 3.68 3.88 1jpyA1 PRO 18 HD3 -0.00 0.15 0.24 -0.04 3.65 4.00 1jpyA1 PRO 19 HA 0.01 -0.01 0.39 -0.51 4.44 4.31 1jpyA1 PRO 19 HB2 0.00 0.04 -0.02 -0.04 2.28 2.27 1jpyA1 PRO 19 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 1jpyA1 PRO 19 HG2 0.00 -0.03 0.10 -0.04 2.03 2.07 1jpyA1 PRO 19 HG3 0.00 0.08 0.14 -0.04 2.03 2.22 1jpyA1 PRO 19 HD2 0.00 0.01 0.22 -0.04 3.68 3.87 1jpyA1 PRO 19 HD3 0.00 0.27 0.41 -0.04 3.65 4.29 1jpyA1 VAL 20 H 0.01 0.04 0.10 -0.55 8.24 7.84 1jpyA1 VAL 20 HA 0.00 0.20 0.79 -0.75 4.13 4.38 1jpyA1 VAL 20 HB 0.01 -0.05 0.11 -0.04 2.12 2.14 1jpyA1 VAL 20 HG13 0.01 0.01 0.03 -0.04 0.97 0.97 1jpyA1 VAL 20 HG23 0.01 0.03 0.01 -0.04 0.95 0.97 1jpyA1 PRO 21 HA -0.00 0.05 0.32 -0.51 4.44 4.30 1jpyA1 PRO 21 HB2 0.00 -0.23 0.07 -0.04 2.28 2.08 1jpyA1 PRO 21 HB3 -0.00 0.07 0.12 -0.04 2.02 2.17 1jpyA1 PRO 21 HG2 0.01 0.07 0.06 -0.04 2.03 2.12 1jpyA1 PRO 21 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 1jpyA1 PRO 21 HD2 0.00 0.11 0.21 -0.04 3.68 3.97 1jpyA1 PRO 21 HD3 0.00 0.12 0.16 -0.04 3.65 3.89 1jpyA1 GLY 22 H 0.00 -0.28 0.17 -0.55 8.43 7.78 1jpyA1 GLY 22 HA2 0.00 0.22 0.77 -0.51 4.01 4.49 1jpyA1 GLY 22 HA3 -0.00 -0.02 0.35 -0.51 4.01 3.83 1jpyA1 GLY 23 H 0.00 -0.21 0.05 -0.55 8.43 7.73 1jpyA1 GLY 23 HA2 0.01 0.09 0.34 -0.51 4.01 3.94 1jpyA1 GLY 23 HA3 0.01 0.12 0.44 -0.51 4.01 4.06 1jpyA1 SER 24 H 0.02 0.24 0.09 -0.55 8.46 8.26 1jpyA1 SER 24 HA 0.02 0.16 0.87 -0.75 4.49 4.78 1jpyA1 SER 24 HB2 0.01 -0.16 -0.01 -0.04 3.95 3.75 1jpyA1 SER 24 HB3 0.02 0.11 -0.01 -0.04 3.93 4.02 1jpyA1 MET 25 H 0.03 0.15 0.16 -0.55 8.47 8.26 1jpyA1 MET 25 HA 0.05 0.18 0.77 -0.75 4.52 4.76 1jpyA1 MET 25 HB2 0.04 -0.03 0.01 -0.04 2.15 2.14 1jpyA1 MET 25 HB3 0.10 0.01 0.03 -0.04 2.03 2.13 1jpyA1 MET 25 HG2 0.21 0.09 0.05 -0.04 2.63 2.93 1jpyA1 MET 25 HG3 0.09 0.06 -0.03 -0.04 2.56 2.64 1jpyA1 MET 25 HE3 -0.16 -0.01 0.00 -0.04 2.10 1.89 1jpyA1 LYS 26 H 0.05 0.20 0.13 -0.55 8.42 8.25 1jpyA1 LYS 26 HA 0.04 0.12 0.71 -0.75 4.32 4.43 1jpyA1 LYS 26 HB2 0.03 0.03 0.04 -0.04 1.87 1.92 1jpyA1 LYS 26 HB3 0.03 0.00 0.17 -0.04 1.79 1.95 1jpyA1 LYS 26 HG2 0.02 -0.03 -0.21 -0.04 1.46 1.20 1jpyA1 LYS 26 HG3 0.02 0.03 -0.04 -0.04 1.46 1.43 1jpyA1 LYS 26 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1jpyA1 LYS 26 HD3 0.01 0.00 -0.01 -0.04 1.68 1.65 1jpyA1 LYS 26 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 1jpyA1 LYS 26 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1jpyA1 LEU 27 H 0.04 0.23 0.12 -0.55 8.37 8.22 1jpyA1 LEU 27 HA 0.03 0.13 0.86 -0.75 4.35 4.61 1jpyA1 LEU 27 HB2 0.03 0.00 -0.02 -0.04 1.64 1.60 1jpyA1 LEU 27 HB3 0.04 -0.01 0.14 -0.04 1.64 1.77 1jpyA1 LEU 27 HG -0.09 0.10 -0.39 -0.04 1.64 1.22 1jpyA1 LEU 27 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 1jpyA1 LEU 27 HD23 -0.22 -0.02 -0.08 -0.04 0.89 0.54 1jpyA1 ASP 28 H 0.01 0.15 0.10 -0.55 8.40 8.12 1jpyA1 ASP 28 HA -0.01 0.03 0.42 -0.75 4.63 4.32 1jpyA1 ASP 28 HB2 -0.00 0.01 0.02 -0.04 2.71 2.70 1jpyA1 ASP 28 HB3 -0.01 0.04 0.03 -0.04 2.70 2.73 1jpyA1 ILE 29 H -0.02 0.07 0.17 -0.55 8.25 7.92 1jpyA1 ILE 29 HA -0.08 0.09 0.58 -0.75 4.18 4.01 1jpyA1 ILE 29 HB -0.04 0.04 0.08 -0.04 1.89 1.93 1jpyA1 ILE 29 HG12 -0.03 -0.01 -0.36 -0.04 1.49 1.05 1jpyA1 ILE 29 HG13 -0.05 -0.04 -0.03 -0.04 1.21 1.04 1jpyA1 ILE 29 HG23 -0.01 -0.00 0.12 -0.04 0.93 0.99 1jpyA1 ILE 29 HD13 -0.02 -0.00 -0.02 -0.04 0.88 0.80 1jpyA1 GLY 30 H -0.09 0.10 0.09 -0.55 8.43 7.99 1jpyA1 GLY 30 HA2 -0.05 -0.05 0.34 -0.51 4.01 3.74 1jpyA1 GLY 30 HA3 -0.03 0.19 0.75 -0.51 4.01 4.41 1jpyA1 ILE 31 H -0.03 0.16 0.11 -0.55 8.25 7.94 1jpyA1 ILE 31 HA -0.02 0.24 0.93 -0.75 4.18 4.57 1jpyA1 ILE 31 HB 0.00 -0.07 0.14 -0.04 1.89 1.93 1jpyA1 ILE 31 HG12 -0.03 0.08 -0.02 -0.04 1.49 1.48 1jpyA1 ILE 31 HG13 -0.12 -0.04 -0.30 -0.04 1.21 0.71 1jpyA1 ILE 31 HG23 0.05 -0.00 -0.22 -0.04 0.93 0.72 1jpyA1 ILE 31 HD13 -0.13 0.00 -0.03 -0.04 0.88 0.69 1jpyA1 ILE 32 H 0.01 0.22 0.04 -0.55 8.25 7.97 1jpyA1 ILE 32 HA 0.01 0.00 0.46 -0.75 4.18 3.90 1jpyA1 ILE 32 HB 0.02 0.04 0.11 -0.04 1.89 2.01 1jpyA1 ILE 32 HG12 0.01 0.00 -0.02 -0.04 1.49 1.44 1jpyA1 ILE 32 HG13 0.01 0.01 -0.01 -0.04 1.21 1.17 1jpyA1 ILE 32 HG23 0.01 0.00 -0.11 -0.04 0.93 0.79 1jpyA1 ILE 32 HD13 0.02 0.01 -0.00 -0.04 0.88 0.87 1jpyA1 ASN 33 H 0.01 0.12 0.24 -0.55 8.53 8.35 1jpyA1 ASN 33 HA 0.01 -0.02 0.37 -0.75 4.76 4.36 1jpyA1 ASN 33 HB2 0.01 0.30 -0.09 -0.04 2.88 3.06 1jpyA1 ASN 33 HB3 0.01 -0.03 0.22 -0.04 2.79 2.96 1jpyA1 ASN 33 HD21 0.01 0.00 -0.04 -0.04 7.03 6.96 1jpyA1 ASN 33 HD22 0.01 0.05 -0.07 -0.04 7.74 7.69 1jpyA1 GLU 34 H 0.02 0.28 -0.13 -0.55 8.60 8.23 1jpyA1 GLU 34 HA 0.04 0.12 0.31 -0.75 4.29 4.01 1jpyA1 GLU 34 HB2 0.03 0.02 0.08 -0.04 2.09 2.18 1jpyA1 GLU 34 HB3 0.02 -0.05 0.10 -0.04 1.99 2.02 1jpyA1 GLU 34 HG2 0.04 0.02 -0.12 -0.04 2.34 2.23 1jpyA1 GLU 34 HG3 0.07 0.03 0.10 -0.04 2.34 2.50 1jpyA1 ASN 35 H 0.02 -0.07 -0.49 -0.55 8.53 7.44 1jpyA1 ASN 35 HA 0.02 0.13 0.32 -0.75 4.76 4.47 1jpyA1 ASN 35 HB2 0.01 0.02 0.07 -0.04 2.88 2.95 1jpyA1 ASN 35 HB3 0.01 -0.02 0.05 -0.04 2.79 2.80 1jpyA1 ASN 35 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 1jpyA1 ASN 35 HD22 0.01 0.03 0.02 -0.04 7.74 7.75 1jpyA1 GLN 36 H 0.01 0.32 -0.42 -0.55 8.47 7.84 1jpyA1 GLN 36 HA 0.01 0.11 0.66 -0.75 4.36 4.38 1jpyA1 GLN 36 HB2 0.01 0.06 -0.00 -0.04 2.15 2.18 1jpyA1 GLN 36 HB3 0.01 -0.05 -0.05 -0.04 2.02 1.89 1jpyA1 GLN 36 HG2 0.01 -0.03 -0.04 -0.04 2.40 2.31 1jpyA1 GLN 36 HG3 0.01 -0.03 -0.01 -0.04 2.39 2.31 1jpyA1 GLN 36 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1jpyA1 GLN 36 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.59 1jpyA1 ARG 37 H 0.01 0.18 0.12 -0.55 8.46 8.22 1jpyA1 ARG 37 HA 0.00 0.11 0.91 -0.75 4.34 4.61 1jpyA1 ARG 37 HB2 0.01 -0.02 0.00 -0.04 1.90 1.84 1jpyA1 ARG 37 HB3 0.01 0.07 -0.02 -0.04 1.80 1.82 1jpyA1 ARG 37 HG2 0.00 -0.00 0.11 -0.04 1.67 1.74 1jpyA1 ARG 37 HG3 0.01 0.07 -0.17 -0.04 1.67 1.53 1jpyA1 ARG 37 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1jpyA1 ARG 37 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 1jpyA1 VAL 38 H 0.01 0.13 0.11 -0.55 8.24 7.94 1jpyA1 VAL 38 HA 0.02 0.02 0.38 -0.75 4.13 3.79 1jpyA1 VAL 38 HB 0.02 0.03 0.08 -0.04 2.12 2.21 1jpyA1 VAL 38 HG13 0.00 0.01 0.09 -0.04 0.97 1.03 1jpyA1 VAL 38 HG23 0.04 -0.01 -0.23 -0.04 0.95 0.70 1jpyA1 SER 39 H 0.02 0.18 0.14 -0.55 8.46 8.25 1jpyA1 SER 39 HA 0.02 0.15 0.87 -0.75 4.49 4.77 1jpyA1 SER 39 HB2 0.01 0.13 -0.07 -0.04 3.95 3.98 1jpyA1 SER 39 HB3 0.02 -0.05 0.16 -0.04 3.93 4.01 1jpyA1 MET 40 H 0.04 0.22 0.09 -0.55 8.47 8.27 1jpyA1 MET 40 HA 0.05 0.19 0.87 -0.75 4.52 4.87 1jpyA1 MET 40 HB2 0.08 0.01 -0.00 -0.04 2.15 2.20 1jpyA1 MET 40 HB3 0.09 -0.04 0.10 -0.04 2.03 2.15 1jpyA1 MET 40 HG2 0.08 0.05 -0.04 -0.04 2.63 2.68 1jpyA1 MET 40 HG3 0.07 -0.08 -0.30 -0.04 2.56 2.20 1jpyA1 MET 40 HE3 0.17 -0.00 -0.06 -0.04 2.10 2.16 1jpyA1 SER 41 H 0.04 0.11 0.12 -0.55 8.46 8.18 1jpyA1 SER 41 HA 0.01 0.05 0.39 -0.75 4.49 4.19 1jpyA1 SER 41 HB2 0.02 -0.03 0.02 -0.04 3.95 3.91 1jpyA1 SER 41 HB3 0.01 0.07 0.05 -0.04 3.93 4.02 1jpyA1 ARG 42 H -0.00 0.11 0.16 -0.55 8.46 8.18 1jpyA1 ARG 42 HA -0.00 0.06 0.47 -0.75 4.34 4.11 1jpyA1 ARG 42 HB2 -0.01 0.01 0.17 -0.04 1.90 2.03 1jpyA1 ARG 42 HB3 -0.01 0.03 0.01 -0.04 1.80 1.78 1jpyA1 ARG 42 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.64 1jpyA1 ARG 42 HG3 -0.00 0.03 0.08 -0.04 1.67 1.73 1jpyA1 ARG 42 HD2 -0.00 0.02 0.03 -0.04 3.22 3.22 1jpyA1 ARG 42 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 1jpyA1 ASN 43 H -0.02 0.16 0.20 -0.55 8.53 8.32 1jpyA1 ASN 43 HA -0.08 0.02 0.35 -0.75 4.76 4.31 1jpyA1 ASN 43 HB2 -0.05 0.18 -0.15 -0.04 2.88 2.81 1jpyA1 ASN 43 HB3 -0.08 -0.04 0.19 -0.04 2.79 2.81 1jpyA1 ASN 43 HD21 -0.02 0.03 -0.04 -0.04 7.03 6.96 1jpyA1 ASN 43 HD22 -0.03 0.05 -0.14 -0.04 7.74 7.58 1jpyA1 ILE 44 H -0.06 0.33 -0.31 -0.55 8.25 7.66 1jpyA1 ILE 44 HA -0.09 0.09 0.23 -0.75 4.18 3.65 1jpyA1 ILE 44 HB 0.02 0.11 0.01 -0.04 1.89 1.99 1jpyA1 ILE 44 HG12 0.11 0.03 -0.20 -0.04 1.49 1.39 1jpyA1 ILE 44 HG13 0.03 -0.02 0.02 -0.04 1.21 1.20 1jpyA1 ILE 44 HG23 -0.00 0.00 -0.02 -0.04 0.93 0.87 1jpyA1 ILE 44 HD13 0.17 -0.02 -0.00 -0.04 0.88 0.99 1jpyA1 GLU 45 H -0.42 0.06 -0.24 -0.55 8.60 7.46 1jpyA1 GLU 45 HA -1.99 0.12 0.41 -0.75 4.29 2.07 1jpyA1 GLU 45 HB2 -1.94 0.14 0.18 -0.04 2.09 0.43 1jpyA1 GLU 45 HB3 -1.37 -0.01 0.06 -0.04 1.99 0.63 1jpyA1 GLU 45 HG2 -0.44 0.06 -0.23 -0.04 2.34 1.68 1jpyA1 GLU 45 HG3 -0.50 0.06 -0.00 -0.04 2.34 1.85 1jpyA1 SER 46 H -0.30 0.33 -0.41 -0.55 8.46 7.53 1jpyA1 SER 46 HA -0.21 0.18 0.88 -0.75 4.49 4.59 1jpyA1 SER 46 HB2 -0.13 0.05 0.08 -0.04 3.95 3.92 1jpyA1 SER 46 HB3 -0.11 0.02 0.03 -0.04 3.93 3.83 1jpyA1 ARG 47 H -0.16 0.41 0.13 -0.55 8.46 8.29 1jpyA1 ARG 47 HA -0.06 0.09 0.47 -0.75 4.34 4.09 1jpyA1 ARG 47 HB2 -0.07 0.03 0.02 -0.04 1.90 1.83 1jpyA1 ARG 47 HB3 -0.04 -0.06 0.04 -0.04 1.80 1.70 1jpyA1 ARG 47 HG2 -0.04 -0.02 -0.00 -0.04 1.67 1.56 1jpyA1 ARG 47 HG3 -0.07 -0.02 0.02 -0.04 1.67 1.56 1jpyA1 ARG 47 HD2 -0.03 -0.08 -0.05 -0.04 3.22 3.01 1jpyA1 ARG 47 HD3 -0.05 0.29 -0.07 -0.04 3.22 3.34 1jpyA1 SER 48 H -0.17 0.15 -0.38 -0.55 8.46 7.52 1jpyA1 SER 48 HA 0.01 -0.01 0.47 -0.75 4.49 4.21 1jpyA1 SER 48 HB2 0.02 0.07 0.04 -0.04 3.95 4.04 1jpyA1 SER 48 HB3 -0.12 0.03 -0.18 -0.04 3.93 3.62 1jpyA1 THR 49 H 0.04 0.10 0.13 -0.55 8.28 7.99 1jpyA1 THR 49 HA 0.01 0.19 0.43 -0.75 4.39 4.27 1jpyA1 THR 49 HB 0.02 0.02 0.17 -0.04 4.32 4.49 1jpyA1 THR 49 HG23 0.02 0.01 0.08 -0.04 1.22 1.29 1jpyA1 SER 50 H 0.10 0.01 -0.53 -0.55 8.46 7.49 1jpyA1 SER 50 HA 0.07 0.22 0.66 -0.75 4.49 4.68 1jpyA1 SER 50 HB2 0.09 0.04 -0.12 -0.04 3.95 3.92 1jpyA1 SER 50 HB3 0.06 -0.02 -0.29 -0.04 3.93 3.64 1jpyA1 PRO 51 HA -0.07 0.07 0.39 -0.51 4.44 4.32 1jpyA1 PRO 51 HB2 -0.07 -0.04 0.03 -0.04 2.28 2.16 1jpyA1 PRO 51 HB3 -0.10 0.14 0.10 -0.04 2.02 2.12 1jpyA1 PRO 51 HG2 0.01 -0.13 -0.05 -0.04 2.03 1.83 1jpyA1 PRO 51 HG3 -0.02 0.07 -0.04 -0.04 2.03 2.00 1jpyA1 PRO 51 HD2 0.04 0.10 -0.11 -0.04 3.68 3.67 1jpyA1 PRO 51 HD3 0.02 0.41 -0.48 -0.04 3.65 3.56 1jpyA1 TRP 52 H -0.39 0.55 0.37 -0.55 7.97 7.96 1jpyA1 TRP 52 HA -0.09 0.03 0.92 -0.75 4.62 4.73 1jpyA1 TRP 52 HB2 -0.14 -0.00 -0.27 -0.04 3.23 2.78 1jpyA1 TRP 52 HB3 -0.09 0.02 -0.32 -0.04 3.23 2.79 1jpyA1 TRP 52 HD1 -0.67 0.13 -0.35 -0.04 7.22 6.29 1jpyA1 TRP 52 HE1 -0.40 0.07 -0.03 -0.04 10.20 9.80 1jpyA1 TRP 52 HE3 -0.06 0.35 0.01 -0.04 7.59 7.84 1jpyA1 TRP 52 HZ2 0.05 0.02 -0.03 -0.04 7.44 7.44 1jpyA1 TRP 52 HZ3 -0.03 0.16 0.02 -0.04 7.13 7.25 1jpyA1 TRP 52 HH2 0.00 -0.01 -0.08 -0.04 7.19 7.06 1jpyA1 ASN 53 H 0.12 0.73 0.33 -0.55 8.53 9.15 1jpyA1 ASN 53 HA -0.11 0.13 0.86 -0.75 4.76 4.89 1jpyA1 ASN 53 HB2 0.04 0.05 0.05 -0.04 2.88 2.97 1jpyA1 ASN 53 HB3 0.04 0.03 0.00 -0.04 2.79 2.82 1jpyA1 ASN 53 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.95 1jpyA1 ASN 53 HD22 0.02 0.00 -0.03 -0.04 7.74 7.69 1jpyA1 TYR 54 H 0.13 0.15 0.16 -0.55 8.29 8.19 1jpyA1 TYR 54 HA 0.15 0.35 1.08 -0.75 4.56 5.38 1jpyA1 TYR 54 HB2 0.06 -0.07 0.10 -0.04 3.06 3.11 1jpyA1 TYR 54 HB3 0.08 0.01 -0.11 -0.04 2.98 2.92 1jpyA1 TYR 54 HD2 0.11 0.07 -0.11 -0.04 7.15 7.18 1jpyA1 TYR 54 HE2 0.17 0.04 -0.05 -0.04 6.85 6.97 1jpyA1 THR 55 H 0.21 0.88 0.25 -0.55 8.28 9.07 1jpyA1 THR 55 HA 0.10 0.13 0.92 -0.75 4.39 4.79 1jpyA1 THR 55 HB 0.09 0.01 0.06 -0.04 4.32 4.43 1jpyA1 THR 55 HG23 0.06 -0.01 -0.20 -0.04 1.22 1.03 1jpyA1 VAL 56 H 0.07 0.16 0.09 -0.55 8.24 8.01 1jpyA1 VAL 56 HA 0.06 0.12 0.75 -0.75 4.13 4.31 1jpyA1 VAL 56 HB 0.05 -0.02 0.10 -0.04 2.12 2.21 1jpyA1 VAL 56 HG13 0.08 -0.01 -0.33 -0.04 0.97 0.66 1jpyA1 VAL 56 HG23 0.02 -0.00 -0.09 -0.04 0.95 0.84 1jpyA1 THR 57 H 0.07 0.58 0.31 -0.55 8.28 8.68 1jpyA1 THR 57 HA 0.11 0.15 0.95 -0.75 4.39 4.84 1jpyA1 THR 57 HB 0.05 -0.01 0.05 -0.04 4.32 4.37 1jpyA1 THR 57 HG23 0.03 0.16 0.14 -0.04 1.22 1.51 1jpyA1 TRP 58 H 0.25 0.20 0.15 -0.55 7.97 8.02 1jpyA1 TRP 58 HA -0.01 0.36 0.89 -0.75 4.62 5.10 1jpyA1 TRP 58 HB2 -0.00 0.01 -0.21 -0.04 3.23 2.98 1jpyA1 TRP 58 HB3 0.00 -0.02 0.03 -0.04 3.23 3.20 1jpyA1 TRP 58 HD1 -0.01 -0.03 -0.15 -0.04 7.22 6.99 1jpyA1 TRP 58 HE1 0.01 -0.01 -0.08 -0.04 10.20 10.08 1jpyA1 TRP 58 HE3 0.00 0.00 -0.06 -0.04 7.59 7.50 1jpyA1 TRP 58 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.39 1jpyA1 TRP 58 HZ3 0.01 -0.00 0.00 -0.04 7.13 7.09 1jpyA1 TRP 58 HH2 0.01 -0.00 0.00 -0.04 7.19 7.16 1jpyA1 ASP 59 H -0.62 0.57 0.18 -0.55 8.40 7.98 1jpyA1 ASP 59 HA -0.71 0.15 0.80 -0.75 4.63 4.12 1jpyA1 ASP 59 HB2 -0.19 0.03 -0.13 -0.04 2.71 2.37 1jpyA1 ASP 59 HB3 -0.26 0.07 0.10 -0.04 2.70 2.58 1jpyA1 PRO 60 HA -0.45 0.09 0.47 -0.51 4.44 4.04 1jpyA1 PRO 60 HB2 -0.10 0.05 0.02 -0.04 2.28 2.21 1jpyA1 PRO 60 HB3 -0.11 0.01 0.11 -0.04 2.02 1.99 1jpyA1 PRO 60 HG2 -0.22 0.03 0.08 -0.04 2.03 1.88 1jpyA1 PRO 60 HG3 -0.13 0.05 0.07 -0.04 2.03 1.98 1jpyA1 PRO 60 HD2 -0.57 0.12 0.23 -0.04 3.68 3.42 1jpyA1 PRO 60 HD3 -2.08 0.17 0.11 -0.04 3.65 1.80 1jpyA1 ASN 61 H -0.26 0.08 -0.25 -0.55 8.53 7.55 1jpyA1 ASN 61 HA -0.06 0.19 0.73 -0.75 4.76 4.86 1jpyA1 ASN 61 HB2 -0.11 -0.03 0.09 -0.04 2.88 2.79 1jpyA1 ASN 61 HB3 -0.07 0.11 0.29 -0.04 2.79 3.07 1jpyA1 ASN 61 HD21 -0.05 -0.02 -0.01 -0.04 7.03 6.91 1jpyA1 ASN 61 HD22 -0.08 -0.01 0.03 -0.04 7.74 7.64 1jpyA1 ARG 62 H -0.17 0.40 -0.47 -0.55 8.46 7.68 1jpyA1 ARG 62 HA -0.00 0.31 1.02 -0.75 4.34 4.90 1jpyA1 ARG 62 HB2 -0.08 -0.08 -0.12 -0.04 1.90 1.58 1jpyA1 ARG 62 HB3 -0.16 0.02 0.04 -0.04 1.80 1.67 1jpyA1 ARG 62 HG2 -0.08 0.43 -0.40 -0.04 1.67 1.58 1jpyA1 ARG 62 HG3 -0.03 0.02 -0.12 -0.04 1.67 1.49 1jpyA1 ARG 62 HD2 -0.05 -0.06 -0.18 -0.04 3.22 2.89 1jpyA1 ARG 62 HD3 -0.06 -0.09 -0.13 -0.04 3.22 2.90 1jpyA1 TYR 63 H 0.09 0.70 0.23 -0.55 8.29 8.76 1jpyA1 TYR 63 HA -0.04 -0.03 0.72 -0.75 4.56 4.46 1jpyA1 TYR 63 HB2 -0.03 0.03 -0.10 -0.04 3.06 2.93 1jpyA1 TYR 63 HB3 -0.04 -0.06 0.14 -0.04 2.98 2.98 1jpyA1 TYR 63 HD2 -0.03 0.00 -0.06 -0.04 7.15 7.02 1jpyA1 TYR 63 HE2 -0.02 -0.00 -0.01 -0.04 6.85 6.77 1jpyA1 PRO 64 HA -0.73 0.04 0.40 -0.51 4.44 3.64 1jpyA1 PRO 64 HB2 -0.22 0.02 -0.01 -0.04 2.28 2.03 1jpyA1 PRO 64 HB3 -0.48 0.02 0.12 -0.04 2.02 1.65 1jpyA1 PRO 64 HG2 -0.14 0.06 -0.09 -0.04 2.03 1.81 1jpyA1 PRO 64 HG3 -0.18 0.04 0.07 -0.04 2.03 1.93 1jpyA1 PRO 64 HD2 -0.11 0.10 0.33 -0.04 3.68 3.96 1jpyA1 PRO 64 HD3 -0.19 0.11 0.24 -0.04 3.65 3.77 1jpyA1 SER 65 H -0.13 0.04 0.17 -0.55 8.46 7.99 1jpyA1 SER 65 HA -0.20 0.37 0.57 -0.75 4.49 4.47 1jpyA1 SER 65 HB2 0.05 -0.11 0.16 -0.04 3.95 4.01 1jpyA1 SER 65 HB3 -0.30 -0.12 -0.03 -0.04 3.93 3.43 1jpyA1 GLU 66 H -0.02 0.01 -0.02 -0.55 8.60 8.03 1jpyA1 GLU 66 HA 0.09 0.43 0.97 -0.75 4.29 5.02 1jpyA1 GLU 66 HB2 0.07 -0.08 0.14 -0.04 2.09 2.18 1jpyA1 GLU 66 HB3 0.04 -0.01 -0.03 -0.04 1.99 1.94 1jpyA1 GLU 66 HG2 0.17 0.12 -0.11 -0.04 2.34 2.48 1jpyA1 GLU 66 HG3 0.37 -0.06 -0.10 -0.04 2.34 2.50 1jpyA1 VAL 67 H 0.02 0.47 0.17 -0.55 8.24 8.34 1jpyA1 VAL 67 HA -0.02 0.12 0.78 -0.75 4.13 4.25 1jpyA1 VAL 67 HB -0.00 -0.04 0.09 -0.04 2.12 2.12 1jpyA1 VAL 67 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.73 1jpyA1 VAL 67 HG23 -0.05 0.03 -0.25 -0.04 0.95 0.64 1jpyA1 VAL 68 H -0.01 0.18 0.06 -0.55 8.24 7.93 1jpyA1 VAL 68 HA 0.04 0.14 0.83 -0.75 4.13 4.39 1jpyA1 VAL 68 HB -0.05 -0.02 0.13 -0.04 2.12 2.15 1jpyA1 VAL 68 HG13 -0.06 -0.01 -0.26 -0.04 0.97 0.60 1jpyA1 VAL 68 HG23 -0.06 -0.01 -0.12 -0.04 0.95 0.72 1jpyA1 GLN 69 H 0.08 0.60 0.39 -0.55 8.47 8.99 1jpyA1 GLN 69 HA 0.06 0.13 0.90 -0.75 4.36 4.69 1jpyA1 GLN 69 HB2 0.06 0.01 0.16 -0.04 2.15 2.35 1jpyA1 GLN 69 HB3 0.04 0.03 0.12 -0.04 2.02 2.16 1jpyA1 GLN 69 HG2 0.03 0.02 -0.08 -0.04 2.40 2.33 1jpyA1 GLN 69 HG3 0.03 -0.01 0.03 -0.04 2.39 2.39 1jpyA1 GLN 69 HE21 -0.00 0.36 0.23 -0.04 6.97 7.52 1jpyA1 GLN 69 HE22 0.01 -0.04 -0.05 -0.04 7.69 7.56 1jpyA1 ALA 70 H 0.03 0.28 0.33 -0.55 8.40 8.49 1jpyA1 ALA 70 HA 0.17 0.28 1.06 -0.75 4.34 5.10 1jpyA1 ALA 70 HB3 -0.14 -0.04 -0.30 -0.04 1.41 0.90 1jpyA1 GLN 71 H 0.10 0.59 0.21 -0.55 8.47 8.82 1jpyA1 GLN 71 HA -0.00 0.10 0.76 -0.75 4.36 4.46 1jpyA1 GLN 71 HB2 0.04 -0.01 -0.27 -0.04 2.15 1.86 1jpyA1 GLN 71 HB3 0.05 -0.05 -0.04 -0.04 2.02 1.93 1jpyA1 GLN 71 HG2 0.03 0.15 -0.14 -0.04 2.40 2.40 1jpyA1 GLN 71 HG3 0.01 -0.00 0.04 -0.04 2.39 2.40 1jpyA1 GLN 71 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.87 1jpyA1 GLN 71 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1jpyA1 CYS 72 H 0.01 0.13 0.03 -0.55 8.50 8.12 1jpyA1 CYS 72 HA 0.16 0.15 0.51 -0.75 4.58 4.65 1jpyA1 CYS 72 HB2 0.02 0.02 0.05 -0.04 2.97 3.02 1jpyA1 CYS 72 HB3 0.05 0.10 -0.04 -0.04 2.97 3.03 1jpyA1 ARG 73 H 0.10 0.58 0.25 -0.55 8.46 8.84 1jpyA1 ARG 73 HA 0.03 0.04 0.42 -0.75 4.34 4.07 1jpyA1 ARG 73 HB2 0.02 0.07 -0.07 -0.04 1.90 1.88 1jpyA1 ARG 73 HB3 0.01 -0.05 -0.02 -0.04 1.80 1.70 1jpyA1 ARG 73 HG2 0.02 -0.03 -0.10 -0.04 1.67 1.53 1jpyA1 ARG 73 HG3 0.00 -0.00 -0.38 -0.04 1.67 1.25 1jpyA1 ARG 73 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 1jpyA1 ARG 73 HD3 -0.03 -0.04 -0.13 -0.04 3.22 2.98 1jpyA1 ASN 74 H 0.04 0.19 -0.22 -0.55 8.53 8.00 1jpyA1 ASN 74 HA 0.02 0.16 0.86 -0.75 4.76 5.04 1jpyA1 ASN 74 HB2 0.02 0.35 -0.09 -0.04 2.88 3.12 1jpyA1 ASN 74 HB3 0.01 -0.26 0.08 -0.04 2.79 2.59 1jpyA1 ASN 74 HD21 0.00 -0.01 -0.12 -0.04 7.03 6.87 1jpyA1 ASN 74 HD22 0.01 -0.07 -0.00 -0.04 7.74 7.63 1jpyA1 LEU 75 H 0.01 0.04 0.17 -0.55 8.37 8.05 1jpyA1 LEU 75 HA 0.01 0.16 0.60 -0.75 4.35 4.37 1jpyA1 LEU 75 HB2 0.01 0.01 0.14 -0.04 1.64 1.75 1jpyA1 LEU 75 HB3 0.01 -0.10 0.16 -0.04 1.64 1.67 1jpyA1 LEU 75 HG 0.00 0.03 -0.08 -0.04 1.64 1.56 1jpyA1 LEU 75 HD13 0.00 0.02 0.10 -0.04 0.93 1.01 1jpyA1 LEU 75 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 1jpyA1 GLY 76 H 0.01 -0.08 0.05 -0.55 8.43 7.86 1jpyA1 GLY 76 HA2 0.01 0.53 0.77 -0.51 4.01 4.81 1jpyA1 GLY 76 HA3 0.01 -0.15 0.11 -0.51 4.01 3.47 1jpyA1 CYS 77 H 0.01 0.16 0.02 -0.55 8.50 8.14 1jpyA1 CYS 77 HA 0.03 0.31 0.66 -0.75 4.58 4.82 1jpyA1 CYS 77 HB2 0.01 -0.06 -0.06 -0.04 2.97 2.82 1jpyA1 CYS 77 HB3 0.02 0.02 -0.06 -0.04 2.97 2.91 1jpyA1 ILE 78 H 0.01 0.44 0.26 -0.55 8.25 8.41 1jpyA1 ILE 78 HA 0.01 0.22 0.92 -0.75 4.18 4.57 1jpyA1 ILE 78 HB -0.00 -0.04 -0.21 -0.04 1.89 1.60 1jpyA1 ILE 78 HG12 0.01 0.25 0.11 -0.04 1.49 1.81 1jpyA1 ILE 78 HG13 -0.00 -0.06 -0.00 -0.04 1.21 1.10 1jpyA1 ILE 78 HG23 0.00 -0.01 -0.39 -0.04 0.93 0.48 1jpyA1 ILE 78 HD13 -0.01 0.03 -0.10 -0.04 0.88 0.76 1jpyA1 ASN 79 H 0.00 0.32 0.14 -0.55 8.53 8.44 1jpyA1 ASN 79 HA 0.00 0.19 0.62 -0.75 4.76 4.82 1jpyA1 ASN 79 HB2 0.00 -0.13 0.19 -0.04 2.88 2.91 1jpyA1 ASN 79 HB3 0.00 0.08 0.09 -0.04 2.79 2.92 1jpyA1 ASN 79 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 1jpyA1 ASN 79 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 1jpyA1 ALA 80 H 0.00 0.13 0.15 -0.55 8.40 8.13 1jpyA1 ALA 80 HA -0.00 0.14 0.33 -0.75 4.34 4.05 1jpyA1 ALA 80 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 1jpyA1 GLN 81 H -0.00 -0.04 -0.21 -0.55 8.47 7.67 1jpyA1 GLN 81 HA -0.00 0.10 0.41 -0.75 4.36 4.12 1jpyA1 GLN 81 HB2 -0.00 -0.13 0.06 -0.04 2.15 2.04 1jpyA1 GLN 81 HB3 -0.00 0.06 -0.04 -0.04 2.02 2.00 1jpyA1 GLN 81 HG2 -0.00 0.02 0.01 -0.04 2.40 2.39 1jpyA1 GLN 81 HG3 -0.00 0.06 0.01 -0.04 2.39 2.42 1jpyA1 GLN 81 HE21 -0.00 -0.00 -0.00 -0.04 6.97 6.92 1jpyA1 GLN 81 HE22 -0.00 0.06 -0.03 -0.04 7.69 7.68 1jpyA1 GLY 82 H -0.00 -0.14 -0.16 -0.55 8.43 7.57 1jpyA1 GLY 82 HA2 -0.01 0.14 0.16 -0.51 4.01 3.79 1jpyA1 GLY 82 HA3 -0.01 0.23 0.92 -0.51 4.01 4.64 1jpyA1 LYS 83 H -0.00 -0.14 0.11 -0.55 8.42 7.83 1jpyA1 LYS 83 HA -0.00 0.25 1.02 -0.75 4.32 4.83 1jpyA1 LYS 83 HB2 -0.00 -0.09 0.05 -0.04 1.87 1.79 1jpyA1 LYS 83 HB3 0.00 0.10 0.04 -0.04 1.79 1.89 1jpyA1 LYS 83 HG2 -0.00 -0.07 -0.28 -0.04 1.46 1.06 1jpyA1 LYS 83 HG3 -0.00 0.00 -0.06 -0.04 1.46 1.36 1jpyA1 LYS 83 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 1jpyA1 LYS 83 HD3 -0.00 0.17 -0.11 -0.04 1.68 1.69 1jpyA1 LYS 83 HE2 -0.00 0.03 -0.15 -0.04 2.99 2.82 1jpyA1 LYS 83 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.85 1jpyA1 GLU 84 H 0.00 0.13 0.16 -0.55 8.60 8.35 1jpyA1 GLU 84 HA 0.01 0.36 0.43 -0.75 4.29 4.34 1jpyA1 GLU 84 HB2 0.00 0.07 0.11 -0.04 2.09 2.23 1jpyA1 GLU 84 HB3 0.00 -0.04 0.12 -0.04 1.99 2.04 1jpyA1 GLU 84 HG2 0.01 -0.08 -0.12 -0.04 2.34 2.10 1jpyA1 GLU 84 HG3 0.01 0.11 -0.06 -0.04 2.34 2.36 1jpyA1 ASP 85 H 0.01 0.53 0.19 -0.55 8.40 8.57 1jpyA1 ASP 85 HA 0.00 0.14 0.85 -0.75 4.63 4.88 1jpyA1 ASP 85 HB2 0.00 0.06 -0.02 -0.04 2.71 2.72 1jpyA1 ASP 85 HB3 0.01 0.04 0.12 -0.04 2.70 2.82 1jpyA1 ILE 86 H 0.00 0.23 0.01 -0.55 8.25 7.94 1jpyA1 ILE 86 HA 0.01 0.22 0.42 -0.75 4.18 4.07 1jpyA1 ILE 86 HB 0.00 0.06 0.15 -0.04 1.89 2.06 1jpyA1 ILE 86 HG12 0.00 0.05 -0.26 -0.04 1.49 1.24 1jpyA1 ILE 86 HG13 0.00 0.02 -0.00 -0.04 1.21 1.19 1jpyA1 ILE 86 HG23 0.00 -0.01 0.03 -0.04 0.93 0.90 1jpyA1 ILE 86 HD13 0.00 -0.03 0.01 -0.04 0.88 0.82 1jpyA1 SER 87 H 0.00 0.04 -0.78 -0.55 8.46 7.17 1jpyA1 SER 87 HA 0.00 0.10 0.60 -0.75 4.49 4.43 1jpyA1 SER 87 HB2 0.00 0.02 0.06 -0.04 3.95 3.99 1jpyA1 SER 87 HB3 0.00 -0.03 0.05 -0.04 3.93 3.91 1jpyA1 MET 88 H 0.01 0.42 0.16 -0.55 8.47 8.51 1jpyA1 MET 88 HA 0.00 0.21 0.87 -0.75 4.52 4.85 1jpyA1 MET 88 HB2 0.01 -0.05 0.12 -0.04 2.15 2.18 1jpyA1 MET 88 HB3 0.01 0.05 0.01 -0.04 2.03 2.06 1jpyA1 MET 88 HG2 0.01 -0.11 -0.17 -0.04 2.63 2.31 1jpyA1 MET 88 HG3 0.01 -0.04 -0.06 -0.04 2.56 2.42 1jpyA1 MET 88 HE3 0.01 -0.02 -0.22 -0.04 2.10 1.82 1jpyA1 ASN 89 H 0.01 0.71 0.28 -0.55 8.53 8.98 1jpyA1 ASN 89 HA 0.01 0.38 1.24 -0.75 4.76 5.63 1jpyA1 ASN 89 HB2 0.00 -0.07 -0.07 -0.04 2.88 2.70 1jpyA1 ASN 89 HB3 0.00 0.07 -0.15 -0.04 2.79 2.68 1jpyA1 ASN 89 HD21 0.00 -0.03 -0.08 -0.04 7.03 6.88 1jpyA1 ASN 89 HD22 -0.00 -0.06 -0.13 -0.04 7.74 7.51 1jpyA1 SER 90 H 0.01 0.80 0.13 -0.55 8.46 8.86 1jpyA1 SER 90 HA 0.02 0.08 0.68 -0.75 4.49 4.53 1jpyA1 SER 90 HB2 0.02 0.21 -0.13 -0.04 3.95 4.02 1jpyA1 SER 90 HB3 0.03 -0.07 -0.02 -0.04 3.93 3.83 1jpyA1 VAL 91 H -0.01 0.53 0.30 -0.55 8.24 8.52 1jpyA1 VAL 91 HA -0.02 0.20 0.92 -0.75 4.13 4.47 1jpyA1 VAL 91 HB -0.03 0.04 0.05 -0.04 2.12 2.14 1jpyA1 VAL 91 HG13 -0.01 -0.00 -0.29 -0.04 0.97 0.62 1jpyA1 VAL 91 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.81 1jpyA1 PRO 92 HA -0.17 0.17 0.74 -0.51 4.44 4.67 1jpyA1 PRO 92 HB2 -0.11 0.01 -0.08 -0.04 2.28 2.06 1jpyA1 PRO 92 HB3 -0.10 -0.01 0.01 -0.04 2.02 1.87 1jpyA1 PRO 92 HG2 -0.05 0.00 0.03 -0.04 2.03 1.97 1jpyA1 PRO 92 HG3 -0.04 0.05 0.06 -0.04 2.03 2.05 1jpyA1 PRO 92 HD2 -0.04 0.08 0.22 -0.04 3.68 3.90 1jpyA1 PRO 92 HD3 -0.03 0.19 0.21 -0.04 3.65 3.97 1jpyA1 ILE 93 H -0.23 0.72 0.38 -0.55 8.25 8.57 1jpyA1 ILE 93 HA -0.09 0.16 0.90 -0.75 4.18 4.40 1jpyA1 ILE 93 HB -0.19 -0.08 0.12 -0.04 1.89 1.70 1jpyA1 ILE 93 HG12 -0.08 0.03 -0.11 -0.04 1.49 1.29 1jpyA1 ILE 93 HG13 -0.15 -0.01 -0.23 -0.04 1.21 0.79 1jpyA1 ILE 93 HG23 -0.07 0.00 -0.11 -0.04 0.93 0.71 1jpyA1 ILE 93 HD13 -0.13 -0.02 -0.26 -0.04 0.88 0.43 1jpyA1 GLN 94 H -0.06 0.22 0.13 -0.55 8.47 8.21 1jpyA1 GLN 94 HA -0.06 0.25 1.09 -0.75 4.36 4.88 1jpyA1 GLN 94 HB2 -0.05 -0.00 0.03 -0.04 2.15 2.09 1jpyA1 GLN 94 HB3 -0.04 -0.01 -0.11 -0.04 2.02 1.82 1jpyA1 GLN 94 HG2 -0.04 0.08 -0.33 -0.04 2.40 2.07 1jpyA1 GLN 94 HG3 -0.05 -0.03 -0.17 -0.04 2.39 2.10 1jpyA1 GLN 94 HE21 -0.02 -0.01 -0.08 -0.04 6.97 6.83 1jpyA1 GLN 94 HE22 -0.02 0.03 -0.20 -0.04 7.69 7.46 1jpyA1 GLN 95 H -0.04 0.84 0.40 -0.55 8.47 9.12 1jpyA1 GLN 95 HA -0.03 0.14 0.96 -0.75 4.36 4.68 1jpyA1 GLN 95 HB2 -0.03 -0.02 -0.07 -0.04 2.15 1.98 1jpyA1 GLN 95 HB3 -0.03 -0.01 0.06 -0.04 2.02 2.00 1jpyA1 GLN 95 HG2 -0.02 -0.04 -0.04 -0.04 2.40 2.27 1jpyA1 GLN 95 HG3 -0.02 0.22 -0.16 -0.04 2.39 2.39 1jpyA1 GLN 95 HE21 -0.02 -0.04 0.06 -0.04 6.97 6.94 1jpyA1 GLN 95 HE22 -0.02 0.18 0.09 -0.04 7.69 7.90 1jpyA1 GLU 96 H -0.02 0.15 0.16 -0.55 8.60 8.35 1jpyA1 GLU 96 HA -0.02 0.08 0.65 -0.75 4.29 4.25 1jpyA1 GLU 96 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.12 1jpyA1 GLU 96 HB3 -0.02 0.00 0.10 -0.04 1.99 2.03 1jpyA1 GLU 96 HG2 -0.01 0.06 -0.09 -0.04 2.34 2.25 1jpyA1 GLU 96 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1jpyA1 THR 97 H -0.01 0.70 0.38 -0.55 8.28 8.79 1jpyA1 THR 97 HA -0.01 0.20 0.95 -0.75 4.39 4.78 1jpyA1 THR 97 HB -0.01 -0.02 -0.09 -0.04 4.32 4.16 1jpyA1 THR 97 HG23 -0.02 0.06 -0.10 -0.04 1.22 1.12 1jpyA1 LEU 98 H -0.01 0.20 0.21 -0.55 8.37 8.23 1jpyA1 LEU 98 HA -0.00 0.30 1.09 -0.75 4.35 4.98 1jpyA1 LEU 98 HB2 0.00 -0.06 0.08 -0.04 1.64 1.62 1jpyA1 LEU 98 HB3 0.01 0.01 -0.01 -0.04 1.64 1.62 1jpyA1 LEU 98 HG 0.01 -0.02 -0.04 -0.04 1.64 1.55 1jpyA1 LEU 98 HD13 0.00 0.03 -0.17 -0.04 0.93 0.75 1jpyA1 LEU 98 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 1jpyA1 VAL 99 H -0.00 0.89 0.46 -0.55 8.24 9.04 1jpyA1 VAL 99 HA 0.01 0.25 1.03 -0.75 4.13 4.66 1jpyA1 VAL 99 HB -0.02 0.13 -0.08 -0.04 2.12 2.11 1jpyA1 VAL 99 HG13 -0.03 -0.02 -0.24 -0.04 0.97 0.63 1jpyA1 VAL 99 HG23 -0.01 -0.01 -0.23 -0.04 0.95 0.66 1jpyA1 VAL 100 H 0.09 0.76 0.37 -0.55 8.24 8.91 1jpyA1 VAL 100 HA 0.04 0.15 0.96 -0.75 4.13 4.52 1jpyA1 VAL 100 HB 0.10 -0.08 0.04 -0.04 2.12 2.15 1jpyA1 VAL 100 HG13 0.04 0.02 -0.11 -0.04 0.97 0.88 1jpyA1 VAL 100 HG23 0.05 0.03 -0.02 -0.04 0.95 0.96 1jpyA1 ARG 101 H 0.04 0.74 0.37 -0.55 8.46 9.06 1jpyA1 ARG 101 HA 0.01 0.26 1.14 -0.75 4.34 5.00 1jpyA1 ARG 101 HB2 -0.02 -0.04 0.00 -0.04 1.90 1.80 1jpyA1 ARG 101 HB3 -0.02 -0.04 0.11 -0.04 1.80 1.81 1jpyA1 ARG 101 HG2 -0.06 -0.01 -0.16 -0.04 1.67 1.39 1jpyA1 ARG 101 HG3 -0.04 0.18 0.14 -0.04 1.67 1.90 1jpyA1 ARG 101 HD2 -0.04 -0.03 -0.05 -0.04 3.22 3.06 1jpyA1 ARG 101 HD3 -0.05 -0.04 -0.03 -0.04 3.22 3.05 1jpyA1 ARG 102 H 0.01 0.85 0.30 -0.55 8.46 9.06 1jpyA1 ARG 102 HA -0.05 0.12 0.83 -0.75 4.34 4.49 1jpyA1 ARG 102 HB2 0.11 -0.03 -0.02 -0.04 1.90 1.92 1jpyA1 ARG 102 HB3 -0.03 -0.07 0.16 -0.04 1.80 1.83 1jpyA1 ARG 102 HG2 -0.16 0.10 -0.13 -0.04 1.67 1.44 1jpyA1 ARG 102 HG3 -0.04 -0.02 -0.01 -0.04 1.67 1.56 1jpyA1 ARG 102 HD2 0.11 -0.01 -0.05 -0.04 3.22 3.24 1jpyA1 ARG 102 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.11 1jpyA1 LYS 103 H -0.37 0.83 0.45 -0.55 8.42 8.77 1jpyA1 LYS 103 HA -0.27 0.16 1.09 -0.75 4.32 4.55 1jpyA1 LYS 103 HB2 -0.55 -0.01 -0.02 -0.04 1.87 1.24 1jpyA1 LYS 103 HB3 -0.64 -0.07 0.06 -0.04 1.79 1.09 1jpyA1 LYS 103 HG2 -0.18 0.03 -0.56 -0.04 1.46 0.71 1jpyA1 LYS 103 HG3 -0.19 0.03 -0.20 -0.04 1.46 1.06 1jpyA1 LYS 103 HD2 -0.18 -0.02 -0.07 -0.04 1.69 1.38 1jpyA1 LYS 103 HD3 -0.11 -0.00 -0.12 -0.04 1.68 1.41 1jpyA1 LYS 103 HE2 -0.21 0.01 -0.12 -0.04 2.99 2.62 1jpyA1 LYS 103 HE3 -0.20 -0.03 -0.06 -0.04 2.99 2.67 1jpyA1 HIS 104 H -0.30 0.06 0.13 -0.55 8.41 7.76 1jpyA1 HIS 104 HA -0.06 -0.03 0.29 -0.75 4.63 4.08 1jpyA1 HIS 104 HB2 -0.11 0.32 -0.15 -0.04 3.26 3.28 1jpyA1 HIS 104 HB3 -0.07 -0.16 0.04 -0.04 3.20 2.97 1jpyA1 HIS 104 HD2 -0.05 -0.04 0.03 -0.04 6.97 6.87 1jpyA1 HIS 104 HE1 -0.06 -0.00 -0.06 -0.04 7.75 7.59 1jpyA1 GLN 105 H 0.06 0.13 0.07 -0.55 8.47 8.19 1jpyA1 GLN 105 HA -0.01 0.27 0.87 -0.75 4.36 4.74 1jpyA1 GLN 105 HB2 0.00 -0.03 -0.07 -0.04 2.15 2.02 1jpyA1 GLN 105 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 1jpyA1 GLN 105 HG2 0.01 0.11 -0.38 -0.04 2.40 2.10 1jpyA1 GLN 105 HG3 0.03 -0.07 -0.11 -0.04 2.39 2.20 1jpyA1 GLN 105 HE21 0.00 0.01 -0.03 -0.04 6.97 6.92 1jpyA1 GLN 105 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.58 1jpyA1 GLY 106 H -0.00 0.14 0.10 -0.55 8.43 8.13 1jpyA1 GLY 106 HA2 0.00 0.07 0.34 -0.51 4.01 3.91 1jpyA1 GLY 106 HA3 -0.00 -0.04 0.37 -0.51 4.01 3.84 1jpyA1 CYS 107 H -0.01 0.08 0.20 -0.55 8.50 8.23 1jpyA1 CYS 107 HA -0.00 0.11 0.47 -0.75 4.58 4.41 1jpyA1 CYS 107 HB2 -0.01 -0.00 0.10 -0.04 2.97 3.01 1jpyA1 CYS 107 HB3 -0.01 0.05 0.11 -0.04 2.97 3.08 1jpyA1 SER 108 H -0.02 0.17 -0.06 -0.55 8.46 7.99 1jpyA1 SER 108 HA -0.04 0.14 0.57 -0.75 4.49 4.40 1jpyA1 SER 108 HB2 -0.09 -0.07 0.06 -0.04 3.95 3.81 1jpyA1 SER 108 HB3 -0.16 -0.00 0.13 -0.04 3.93 3.86 1jpyA1 VAL 109 H -0.03 0.22 -0.79 -0.55 8.24 7.09 1jpyA1 VAL 109 HA -0.11 0.23 0.31 -0.75 4.13 3.80 1jpyA1 VAL 109 HB -0.07 0.14 -0.08 -0.04 2.12 2.06 1jpyA1 VAL 109 HG13 -0.05 -0.03 -0.12 -0.04 0.97 0.73 1jpyA1 VAL 109 HG23 -0.39 -0.00 -0.09 -0.04 0.95 0.43 1jpyA1 SER 110 H -0.39 0.63 0.41 -0.55 8.46 8.55 1jpyA1 SER 110 HA -0.20 0.10 0.70 -0.75 4.49 4.33 1jpyA1 SER 110 HB2 0.00 -0.00 0.09 -0.04 3.95 4.00 1jpyA1 SER 110 HB3 0.14 0.11 -0.11 -0.04 3.93 4.03 1jpyA1 PHE 111 H 0.07 0.20 0.20 -0.55 8.34 8.26 1jpyA1 PHE 111 HA -0.06 0.33 1.14 -0.75 4.62 5.28 1jpyA1 PHE 111 HB2 -0.04 -0.04 0.03 -0.04 3.15 3.06 1jpyA1 PHE 111 HB3 -0.04 0.01 -0.00 -0.04 3.06 2.99 1jpyA1 PHE 111 HD2 -0.03 0.02 -0.13 -0.04 7.28 7.11 1jpyA1 PHE 111 HE2 -0.03 0.01 -0.13 -0.04 7.38 7.19 1jpyA1 PHE 111 HZ -0.03 -0.02 -0.12 -0.04 7.32 7.11 1jpyA1 GLN 112 H 0.07 0.62 0.34 -0.55 8.47 8.95 1jpyA1 GLN 112 HA -0.02 0.11 0.90 -0.75 4.36 4.59 1jpyA1 GLN 112 HB2 -0.04 -0.02 -0.17 -0.04 2.15 1.88 1jpyA1 GLN 112 HB3 -0.04 0.00 0.03 -0.04 2.02 1.98 1jpyA1 GLN 112 HG2 -0.05 0.11 0.07 -0.04 2.40 2.49 1jpyA1 GLN 112 HG3 -0.05 -0.00 0.11 -0.04 2.39 2.40 1jpyA1 GLN 112 HE21 -0.03 -0.03 0.00 -0.04 6.97 6.86 1jpyA1 GLN 112 HE22 -0.05 0.00 0.03 -0.04 7.69 7.63 1jpyA1 LEU 113 H -0.09 0.12 0.16 -0.55 8.37 8.02 1jpyA1 LEU 113 HA -0.01 0.14 0.66 -0.75 4.35 4.38 1jpyA1 LEU 113 HB2 -0.10 -0.02 0.09 -0.04 1.64 1.57 1jpyA1 LEU 113 HB3 -0.03 0.02 0.02 -0.04 1.64 1.61 1jpyA1 LEU 113 HG -0.13 -0.04 0.02 -0.04 1.64 1.45 1jpyA1 LEU 113 HD13 -0.18 0.00 -0.02 -0.04 0.93 0.69 1jpyA1 LEU 113 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 1jpyA1 GLU 114 H -0.01 0.66 0.43 -0.55 8.60 9.13 1jpyA1 GLU 114 HA -0.01 0.10 0.80 -0.75 4.29 4.43 1jpyA1 GLU 114 HB2 -0.02 0.03 -0.15 -0.04 2.09 1.91 1jpyA1 GLU 114 HB3 -0.01 0.01 0.00 -0.04 1.99 1.95 1jpyA1 GLU 114 HG2 -0.01 0.06 -0.14 -0.04 2.34 2.21 1jpyA1 GLU 114 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.29 1jpyA1 LYS 115 H -0.01 0.17 0.15 -0.55 8.42 8.18 1jpyA1 LYS 115 HA -0.01 0.36 1.23 -0.75 4.32 5.15 1jpyA1 LYS 115 HB2 -0.00 0.08 0.07 -0.04 1.87 1.97 1jpyA1 LYS 115 HB3 0.00 -0.05 0.03 -0.04 1.79 1.73 1jpyA1 LYS 115 HG2 0.01 -0.01 0.06 -0.04 1.46 1.47 1jpyA1 LYS 115 HG3 -0.00 -0.01 0.10 -0.04 1.46 1.50 1jpyA1 LYS 115 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.56 1jpyA1 LYS 115 HD3 -0.00 0.01 -0.13 -0.04 1.68 1.51 1jpyA1 LYS 115 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 1jpyA1 LYS 115 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1jpyA1 VAL 116 H -0.01 0.53 0.22 -0.55 8.24 8.43 1jpyA1 VAL 116 HA -0.01 0.15 0.90 -0.75 4.13 4.42 1jpyA1 VAL 116 HB -0.01 0.02 -0.01 -0.04 2.12 2.08 1jpyA1 VAL 116 HG13 -0.02 0.01 -0.30 -0.04 0.97 0.63 1jpyA1 VAL 116 HG23 -0.01 0.01 -0.38 -0.04 0.95 0.53 1jpyA1 LEU 117 H -0.01 0.17 0.12 -0.55 8.37 8.11 1jpyA1 LEU 117 HA -0.02 0.21 0.79 -0.75 4.35 4.58 1jpyA1 LEU 117 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.67 1jpyA1 LEU 117 HB3 -0.02 0.01 -0.08 -0.04 1.64 1.51 1jpyA1 LEU 117 HG -0.01 -0.02 -0.03 -0.04 1.64 1.54 1jpyA1 LEU 117 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.85 1jpyA1 LEU 117 HD23 -0.01 0.00 -0.14 -0.04 0.89 0.69 1jpyA1 VAL 118 H -0.02 0.79 0.36 -0.55 8.24 8.82 1jpyA1 VAL 118 HA -0.01 0.16 0.92 -0.75 4.13 4.45 1jpyA1 VAL 118 HB -0.02 -0.02 0.07 -0.04 2.12 2.12 1jpyA1 VAL 118 HG13 0.00 -0.01 -0.21 -0.04 0.97 0.72 1jpyA1 VAL 118 HG23 -0.01 0.01 -0.23 -0.04 0.95 0.68 1jpyA1 THR 119 H -0.02 0.21 0.19 -0.55 8.28 8.11 1jpyA1 THR 119 HA -0.08 0.17 0.82 -0.75 4.39 4.54 1jpyA1 THR 119 HB -0.04 -0.06 0.31 -0.04 4.32 4.50 1jpyA1 THR 119 HG23 -0.14 -0.01 -0.13 -0.04 1.22 0.90 1jpyA1 VAL 120 H -0.13 0.57 0.30 -0.55 8.24 8.43 1jpyA1 VAL 120 HA -0.01 0.14 0.60 -0.75 4.13 4.11 1jpyA1 VAL 120 HB -0.12 0.03 0.05 -0.04 2.12 2.04 1jpyA1 VAL 120 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.87 1jpyA1 VAL 120 HG23 -0.04 0.03 -0.09 -0.04 0.95 0.82 1jpyA1 GLY 121 H -0.45 0.31 0.18 -0.55 8.43 7.93 1jpyA1 GLY 121 HA2 -2.38 0.05 0.23 -0.51 4.01 1.40 1jpyA1 GLY 121 HA3 -1.89 0.09 0.35 -0.51 4.01 2.05 1jpyA1 CYS 122 H -1.84 0.22 0.10 -0.55 8.50 6.44 1jpyA1 CYS 122 HA -0.28 0.18 1.13 -0.75 4.58 4.86 1jpyA1 CYS 122 HB2 0.16 0.34 -0.06 -0.04 2.97 3.36 1jpyA1 CYS 122 HB3 -0.02 0.10 -0.07 -0.04 2.97 2.94 1jpyA1 THR 123 H -0.06 0.63 0.33 -0.55 8.28 8.63 1jpyA1 THR 123 HA 0.05 0.09 0.75 -0.75 4.39 4.52 1jpyA1 THR 123 HB -0.04 -0.02 -0.09 -0.04 4.32 4.12 1jpyA1 THR 123 HG23 -0.02 0.02 -0.32 -0.04 1.22 0.87 1jpyA1 CYS 124 H 0.03 0.12 0.14 -0.55 8.50 8.24 1jpyA1 CYS 124 HA 0.02 0.38 0.96 -0.75 4.58 5.19 1jpyA1 CYS 124 HB2 0.04 -0.05 -0.13 -0.04 2.97 2.79 1jpyA1 CYS 124 HB3 0.03 -0.05 0.11 -0.04 2.97 3.02 1jpyA1 VAL 125 H 0.01 0.73 0.35 -0.55 8.24 8.77 1jpyA1 VAL 125 HA 0.00 0.21 1.06 -0.75 4.13 4.64 1jpyA1 VAL 125 HB -0.00 0.06 0.06 -0.04 2.12 2.20 1jpyA1 VAL 125 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 1jpyA1 VAL 125 HG23 -0.00 0.01 -0.11 -0.04 0.95 0.80 1jpyA1 THR 126 H 0.00 0.15 0.17 -0.55 8.28 8.05 1jpyA1 THR 126 HA 0.00 0.14 0.77 -0.75 4.39 4.55 1jpyA1 THR 126 HB 0.00 0.12 0.05 -0.04 4.32 4.45 1jpyA1 THR 126 HG23 0.00 -0.01 0.02 -0.04 1.22 1.20 1jpyA1 PRO 127 HA -0.00 -0.00 0.31 -0.51 4.44 4.24 1jpyA1 PRO 127 HB2 0.00 0.01 -0.01 -0.04 2.28 2.24 1jpyA1 PRO 127 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 1jpyA1 PRO 127 HG2 0.00 0.21 0.04 -0.04 2.03 2.24 1jpyA1 PRO 127 HG3 0.00 -0.03 -0.15 -0.04 2.03 1.82 1jpyA1 PRO 127 HD2 0.00 0.08 0.29 -0.04 3.68 4.01 1jpyA1 PRO 127 HD3 0.00 0.09 0.48 -0.04 3.65 4.19 1jpyA1 VAL 128 H -0.00 0.07 0.05 -0.55 8.24 7.81 1jpyA1 VAL 128 HA -0.00 0.25 0.68 -0.75 4.13 4.30 1jpyA1 VAL 128 HB -0.00 -0.01 0.05 -0.04 2.12 2.11 1jpyA1 VAL 128 HG13 -0.00 -0.00 0.04 -0.04 0.97 0.96 1jpyA1 VAL 128 HG23 -0.00 0.03 -0.19 -0.04 0.95 0.75