============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 2 1.000 29.435 27.551 28.248 -99.200 -91.000 PHE 9 1.000 23.434 21.995 36.112 -99.200 -91.000 PHE 11 1.000 28.215 19.040 45.630 -99.200 -91.000 PHE 13 1.000 31.028 19.814 51.637 -99.200 -91.000 HIS 18 0.900 27.376 7.675 62.462 -99.200 -91.000 TRP 24 1.040 24.218 18.767 42.560 -99.200 -91.000 TRP6 24 1.020 24.004 16.836 43.912 -99.200 -91.000 TYR 30 0.840 20.998 26.853 32.854 -99.200 -91.000 TYR 31 0.840 17.660 19.022 31.110 -99.200 -91.000 TYR 33 0.840 20.749 14.303 30.807 -99.200 -91.000 HIS 43 0.900 41.257 5.956 51.958 -99.200 -91.000 TRP 56 1.040 9.972 9.750 33.715 -99.200 -91.000 TRP6 56 1.020 11.685 8.346 32.887 -99.200 -91.000 HIS 57 0.900 13.882 17.531 28.806 -99.200 -91.000 PHE 61 1.000 22.586 17.207 24.304 -99.200 -91.000 TYR 62 0.840 22.665 11.002 27.620 -99.200 -91.000 TYR 68 0.840 16.933 14.027 40.178 -99.200 -91.000 TYR 91 0.840 27.550 17.932 39.766 -99.200 -91.000 PHE 99 1.000 24.470 25.296 27.223 -99.200 -91.000 TYR 101 0.840 26.686 23.992 31.648 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jpeA1 GLN 10 HA 0.16 -0.03 0.08 -0.75 4.36 3.82 1jpeA1 GLN 10 HB2 0.24 -0.01 0.13 -0.04 2.15 2.46 1jpeA1 GLN 10 HB3 0.13 0.01 0.05 -0.04 2.02 2.17 1jpeA1 GLN 10 HG2 0.16 0.02 -0.01 -0.04 2.40 2.53 1jpeA1 GLN 10 HG3 0.17 -0.04 0.02 -0.04 2.39 2.50 1jpeA1 GLN 10 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 1jpeA1 GLN 10 HE22 0.06 0.02 0.01 -0.04 7.69 7.75 1jpeA1 PHE 11 H 0.25 0.19 -0.03 -0.55 8.34 8.19 1jpeA1 PHE 11 HA 0.26 0.12 0.64 -0.75 4.62 4.89 1jpeA1 PHE 11 HB2 -0.45 0.01 0.02 -0.04 3.15 2.69 1jpeA1 PHE 11 HB3 -0.10 -0.02 0.16 -0.04 3.06 3.05 1jpeA1 PHE 11 HD2 -0.37 -0.00 -0.01 -0.04 7.28 6.85 1jpeA1 PHE 11 HE2 -0.08 -0.02 -0.04 -0.04 7.38 7.20 1jpeA1 PHE 11 HZ 0.03 -0.03 -0.02 -0.04 7.32 7.26 1jpeA1 VAL 12 H 0.26 0.31 -0.22 -0.55 8.24 8.04 1jpeA1 VAL 12 HA -0.10 0.10 0.47 -0.75 4.13 3.85 1jpeA1 VAL 12 HB -0.07 -0.00 0.03 -0.04 2.12 2.03 1jpeA1 VAL 12 HG13 0.06 0.01 -0.13 -0.04 0.97 0.87 1jpeA1 VAL 12 HG23 -0.11 0.05 -0.18 -0.04 0.95 0.67 1jpeA1 PRO 13 HA -0.18 0.08 0.42 -0.51 4.44 4.25 1jpeA1 PRO 13 HB2 -0.09 -0.08 0.03 -0.04 2.28 2.10 1jpeA1 PRO 13 HB3 -0.07 0.05 0.11 -0.04 2.02 2.06 1jpeA1 PRO 13 HG2 -0.07 0.06 0.07 -0.04 2.03 2.05 1jpeA1 PRO 13 HG3 -0.11 0.09 0.09 -0.04 2.03 2.06 1jpeA1 PRO 13 HD2 -0.09 0.07 0.15 -0.04 3.68 3.77 1jpeA1 PRO 13 HD3 -0.11 0.17 0.20 -0.04 3.65 3.87 1jpeA1 ALA 14 H -0.07 0.18 0.18 -0.55 8.40 8.14 1jpeA1 ALA 14 HA -0.73 0.11 0.39 -0.75 4.34 3.36 1jpeA1 ALA 14 HB3 -0.10 0.03 0.10 -0.04 1.41 1.40 1jpeA1 ASP 15 H -0.05 0.05 -0.25 -0.55 8.40 7.61 1jpeA1 ASP 15 HA 0.07 0.33 0.45 -0.75 4.63 4.73 1jpeA1 ASP 15 HB2 -0.01 -0.04 -0.00 -0.04 2.71 2.62 1jpeA1 ASP 15 HB3 0.03 0.04 0.09 -0.04 2.70 2.82 1jpeA1 GLN 16 H -0.14 0.39 -0.56 -0.55 8.47 7.62 1jpeA1 GLN 16 HA -0.09 0.13 0.62 -0.75 4.36 4.27 1jpeA1 GLN 16 HB2 -0.14 0.15 0.00 -0.04 2.15 2.12 1jpeA1 GLN 16 HB3 -0.13 -0.01 -0.07 -0.04 2.02 1.76 1jpeA1 GLN 16 HG2 -0.06 0.03 -0.03 -0.04 2.40 2.29 1jpeA1 GLN 16 HG3 -0.07 -0.08 -0.10 -0.04 2.39 2.10 1jpeA1 GLN 16 HE21 -0.04 0.00 0.01 -0.04 6.97 6.90 1jpeA1 GLN 16 HE22 -0.05 -0.03 -0.00 -0.04 7.69 7.57 1jpeA1 ALA 17 H -0.36 0.28 -0.15 -0.55 8.40 7.62 1jpeA1 ALA 17 HA -0.76 0.03 0.48 -0.75 4.34 3.34 1jpeA1 ALA 17 HB3 -1.13 0.01 -0.01 -0.04 1.41 0.24 1jpeA1 PHE 18 H -0.17 0.46 -0.23 -0.55 8.34 7.85 1jpeA1 PHE 18 HA 0.03 0.21 0.68 -0.75 4.62 4.79 1jpeA1 PHE 18 HB2 0.13 0.03 0.07 -0.04 3.15 3.34 1jpeA1 PHE 18 HB3 0.21 -0.04 -0.14 -0.04 3.06 3.05 1jpeA1 PHE 18 HD2 -0.10 0.05 -0.14 -0.04 7.28 7.04 1jpeA1 PHE 18 HE2 -0.07 -0.04 -0.29 -0.04 7.38 6.95 1jpeA1 PHE 18 HZ -0.04 0.00 -0.07 -0.04 7.32 7.18 1jpeA1 ALA 19 H 0.08 0.64 0.03 -0.55 8.40 8.60 1jpeA1 ALA 19 HA 0.06 0.19 0.69 -0.75 4.34 4.53 1jpeA1 ALA 19 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 1jpeA1 PHE 20 H 0.15 0.20 0.22 -0.55 8.34 8.35 1jpeA1 PHE 20 HA -0.44 0.33 0.96 -0.75 4.62 4.71 1jpeA1 PHE 20 HB2 -0.45 -0.01 -0.05 -0.04 3.15 2.60 1jpeA1 PHE 20 HB3 -0.10 -0.04 0.10 -0.04 3.06 2.98 1jpeA1 PHE 20 HD2 -1.37 -0.02 -0.16 -0.04 7.28 5.69 1jpeA1 PHE 20 HE2 -0.72 -0.04 -0.17 -0.04 7.38 6.41 1jpeA1 PHE 20 HZ -0.26 -0.03 -0.16 -0.04 7.32 6.83 1jpeA1 ASP 21 H -1.01 0.68 0.41 -0.55 8.40 7.93 1jpeA1 ASP 21 HA -0.45 0.10 0.59 -0.75 4.63 4.11 1jpeA1 ASP 21 HB2 -0.26 0.04 -0.27 -0.04 2.71 2.19 1jpeA1 ASP 21 HB3 -0.32 -0.04 -0.08 -0.04 2.70 2.22 1jpeA1 PHE 22 H -0.66 0.26 0.24 -0.55 8.34 7.63 1jpeA1 PHE 22 HA -0.34 0.33 1.00 -0.75 4.62 4.85 1jpeA1 PHE 22 HB2 -0.16 0.00 0.01 -0.04 3.15 2.96 1jpeA1 PHE 22 HB3 -0.37 0.00 -0.14 -0.04 3.06 2.51 1jpeA1 PHE 22 HD2 -0.19 -0.04 -0.19 -0.04 7.28 6.82 1jpeA1 PHE 22 HE2 -0.03 0.04 0.00 -0.04 7.38 7.34 1jpeA1 PHE 22 HZ -0.03 0.01 0.05 -0.04 7.32 7.31 1jpeA1 GLN 23 H 0.00 0.49 0.28 -0.55 8.47 8.70 1jpeA1 GLN 23 HA -0.16 0.11 0.76 -0.75 4.36 4.32 1jpeA1 GLN 23 HB2 -0.15 0.05 -0.15 -0.04 2.15 1.86 1jpeA1 GLN 23 HB3 -0.08 -0.03 0.05 -0.04 2.02 1.92 1jpeA1 GLN 23 HG2 -0.05 0.06 -0.20 -0.04 2.40 2.17 1jpeA1 GLN 23 HG3 -0.10 0.01 0.01 -0.04 2.39 2.27 1jpeA1 GLN 23 HE21 -0.05 -0.02 -0.07 -0.04 6.97 6.80 1jpeA1 GLN 23 HE22 -0.07 0.01 -0.05 -0.04 7.69 7.55 1jpeA1 GLN 24 H 0.01 0.22 0.18 -0.55 8.47 8.33 1jpeA1 GLN 24 HA 0.03 0.34 1.19 -0.75 4.36 5.17 1jpeA1 GLN 24 HB2 0.10 -0.03 -0.08 -0.04 2.15 2.10 1jpeA1 GLN 24 HB3 0.07 -0.05 0.09 -0.04 2.02 2.09 1jpeA1 GLN 24 HG2 0.01 -0.03 -0.24 -0.04 2.40 2.10 1jpeA1 GLN 24 HG3 0.03 0.04 -0.18 -0.04 2.39 2.23 1jpeA1 GLN 24 HE21 -0.02 0.20 -0.05 -0.04 6.97 7.06 1jpeA1 GLN 24 HE22 -0.03 0.30 -0.02 -0.04 7.69 7.89 1jpeA1 ASN 25 H 0.02 0.85 0.11 -0.55 8.53 8.95 1jpeA1 ASN 25 HA -0.00 0.12 0.80 -0.75 4.76 4.93 1jpeA1 ASN 25 HB2 -0.00 0.02 -0.05 -0.04 2.88 2.80 1jpeA1 ASN 25 HB3 0.01 -0.01 0.18 -0.04 2.79 2.93 1jpeA1 ASN 25 HD21 0.00 -0.02 -0.00 -0.04 7.03 6.97 1jpeA1 ASN 25 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.70 1jpeA1 GLN 26 H -0.01 0.16 -0.04 -0.55 8.47 8.03 1jpeA1 GLN 26 HA -0.07 0.10 0.29 -0.75 4.36 3.93 1jpeA1 GLN 26 HB2 0.04 0.16 -0.06 -0.04 2.15 2.25 1jpeA1 GLN 26 HB3 -0.01 -0.03 0.25 -0.04 2.02 2.18 1jpeA1 GLN 26 HG2 -0.03 0.06 0.05 -0.04 2.40 2.44 1jpeA1 GLN 26 HG3 -0.00 -0.05 -0.07 -0.04 2.39 2.22 1jpeA1 GLN 26 HE21 0.04 -0.00 0.02 -0.04 6.97 6.99 1jpeA1 GLN 26 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 1jpeA1 HIS 27 H 0.10 0.11 0.24 -0.55 8.41 8.32 1jpeA1 HIS 27 HA 0.01 0.20 0.49 -0.75 4.63 4.57 1jpeA1 HIS 27 HB2 0.01 -0.05 0.13 -0.04 3.26 3.30 1jpeA1 HIS 27 HB3 0.01 -0.06 0.07 -0.04 3.20 3.18 1jpeA1 HIS 27 HD2 0.01 -0.09 0.07 -0.04 6.97 6.91 1jpeA1 HIS 27 HE1 0.01 0.19 -0.09 -0.04 7.75 7.81 1jpeA1 ASP 28 H 0.07 0.41 -0.24 -0.55 8.40 8.09 1jpeA1 ASP 28 HA 0.05 0.19 0.95 -0.75 4.63 5.07 1jpeA1 ASP 28 HB2 0.03 0.01 0.13 -0.04 2.71 2.84 1jpeA1 ASP 28 HB3 0.03 0.01 -0.03 -0.04 2.70 2.67 1jpeA1 LEU 29 H 0.04 0.70 0.41 -0.55 8.37 8.98 1jpeA1 LEU 29 HA 0.03 0.20 1.04 -0.75 4.35 4.87 1jpeA1 LEU 29 HB2 0.03 0.00 -0.14 -0.04 1.64 1.49 1jpeA1 LEU 29 HB3 0.04 0.03 0.06 -0.04 1.64 1.73 1jpeA1 LEU 29 HG 0.04 -0.00 -0.38 -0.04 1.64 1.25 1jpeA1 LEU 29 HD13 0.08 0.03 -0.16 -0.04 0.93 0.85 1jpeA1 LEU 29 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.64 1jpeA1 ASN 30 H 0.02 0.59 0.32 -0.55 8.53 8.91 1jpeA1 ASN 30 HA 0.02 0.19 1.03 -0.75 4.76 5.25 1jpeA1 ASN 30 HB2 -0.01 -0.02 -0.09 -0.04 2.88 2.72 1jpeA1 ASN 30 HB3 -0.03 -0.02 0.09 -0.04 2.79 2.79 1jpeA1 ASN 30 HD21 -0.03 -0.01 -0.25 -0.04 7.03 6.70 1jpeA1 ASN 30 HD22 -0.07 -0.05 -0.41 -0.04 7.74 7.17 1jpeA1 LEU 31 H 0.03 0.73 0.25 -0.55 8.37 8.84 1jpeA1 LEU 31 HA -0.24 0.19 1.01 -0.75 4.35 4.55 1jpeA1 LEU 31 HB2 0.18 -0.00 0.10 -0.04 1.64 1.87 1jpeA1 LEU 31 HB3 -0.25 0.02 -0.03 -0.04 1.64 1.34 1jpeA1 LEU 31 HG 0.06 0.02 -0.19 -0.04 1.64 1.49 1jpeA1 LEU 31 HD13 0.20 -0.01 -0.15 -0.04 0.93 0.94 1jpeA1 LEU 31 HD23 0.03 0.01 -0.19 -0.04 0.89 0.70 1jpeA1 THR 32 H -0.56 0.70 0.37 -0.55 8.28 8.24 1jpeA1 THR 32 HA 0.10 0.36 1.14 -0.75 4.39 5.24 1jpeA1 THR 32 HB -0.21 -0.02 -0.03 -0.04 4.32 4.02 1jpeA1 THR 32 HG23 -0.01 -0.00 -0.19 -0.04 1.22 0.97 1jpeA1 TRP 33 H 0.34 0.49 0.26 -0.55 7.97 8.52 1jpeA1 TRP 33 HA 0.01 0.33 0.74 -0.75 4.62 4.94 1jpeA1 TRP 33 HB2 -0.03 -0.10 0.04 -0.04 3.23 3.10 1jpeA1 TRP 33 HB3 0.02 0.01 -0.28 -0.04 3.23 2.94 1jpeA1 TRP 33 HD1 -0.34 0.01 -0.29 -0.04 7.22 6.56 1jpeA1 TRP 33 HE1 -2.59 0.01 -0.22 -0.04 10.20 7.35 1jpeA1 TRP 33 HE3 -0.03 0.12 -0.30 -0.04 7.59 7.34 1jpeA1 TRP 33 HZ2 -0.17 0.02 -0.23 -0.04 7.44 7.01 1jpeA1 TRP 33 HZ3 0.02 0.04 -0.29 -0.04 7.13 6.86 1jpeA1 TRP 33 HH2 0.07 0.01 -0.18 -0.04 7.19 7.05 1jpeA1 GLN 34 H 0.10 0.72 0.19 -0.55 8.47 8.93 1jpeA1 GLN 34 HA 0.07 0.13 0.82 -0.75 4.36 4.63 1jpeA1 GLN 34 HB2 0.01 -0.02 0.20 -0.04 2.15 2.30 1jpeA1 GLN 34 HB3 0.01 0.02 -0.00 -0.04 2.02 2.01 1jpeA1 GLN 34 HG2 0.00 0.02 0.00 -0.04 2.40 2.38 1jpeA1 GLN 34 HG3 -0.01 -0.01 -0.10 -0.04 2.39 2.23 1jpeA1 GLN 34 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.85 1jpeA1 GLN 34 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1jpeA1 ILE 35 H 0.08 0.53 -0.06 -0.55 8.25 8.25 1jpeA1 ILE 35 HA 0.03 0.31 0.89 -0.75 4.18 4.65 1jpeA1 ILE 35 HB 0.11 -0.21 -0.27 -0.04 1.89 1.48 1jpeA1 ILE 35 HG12 0.34 0.03 -0.40 -0.04 1.49 1.41 1jpeA1 ILE 35 HG13 0.18 0.04 -0.53 -0.04 1.21 0.85 1jpeA1 ILE 35 HG23 0.20 0.07 -0.23 -0.04 0.93 0.92 1jpeA1 ILE 35 HD13 0.09 -0.00 -0.43 -0.04 0.88 0.50 1jpeA1 LYS 36 H -0.22 0.60 0.21 -0.55 8.42 8.46 1jpeA1 LYS 36 HA -0.03 -0.04 0.37 -0.75 4.32 3.88 1jpeA1 LYS 36 HB2 -0.29 0.16 0.20 -0.04 1.87 1.89 1jpeA1 LYS 36 HB3 -0.42 -0.05 0.05 -0.04 1.79 1.33 1jpeA1 LYS 36 HG2 0.10 0.10 0.01 -0.04 1.46 1.63 1jpeA1 LYS 36 HG3 -0.04 -0.05 0.07 -0.04 1.46 1.40 1jpeA1 LYS 36 HD2 -0.31 0.02 -0.10 -0.04 1.69 1.25 1jpeA1 LYS 36 HD3 0.08 0.02 -0.06 -0.04 1.68 1.67 1jpeA1 LYS 36 HE2 -0.04 -0.00 -0.03 -0.04 2.99 2.88 1jpeA1 LYS 36 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.89 1jpeA1 ASP 37 H 0.06 0.07 0.21 -0.55 8.40 8.19 1jpeA1 ASP 37 HA 0.08 0.01 0.55 -0.75 4.63 4.51 1jpeA1 ASP 37 HB2 0.04 0.02 0.20 -0.04 2.71 2.93 1jpeA1 ASP 37 HB3 0.06 0.00 0.16 -0.04 2.70 2.88 1jpeA1 GLY 38 H 0.05 0.11 0.27 -0.55 8.43 8.32 1jpeA1 GLY 38 HA2 -0.06 -0.03 0.39 -0.51 4.01 3.79 1jpeA1 GLY 38 HA3 -0.14 0.15 0.71 -0.51 4.01 4.23 1jpeA1 TYR 39 H 0.15 0.35 0.12 -0.55 8.29 8.36 1jpeA1 TYR 39 HA -0.15 0.14 1.01 -0.75 4.56 4.81 1jpeA1 TYR 39 HB2 -0.26 0.13 -0.04 -0.04 3.06 2.85 1jpeA1 TYR 39 HB3 -0.34 -0.01 0.04 -0.04 2.98 2.64 1jpeA1 TYR 39 HD2 -0.08 0.06 -0.42 -0.04 7.15 6.67 1jpeA1 TYR 39 HE2 0.10 0.02 -0.04 -0.04 6.85 6.89 1jpeA1 TYR 40 H -0.16 0.52 0.35 -0.55 8.29 8.45 1jpeA1 TYR 40 HA 0.10 0.27 0.77 -0.75 4.56 4.94 1jpeA1 TYR 40 HB2 -0.19 -0.01 0.01 -0.04 3.06 2.83 1jpeA1 TYR 40 HB3 -0.12 0.03 -0.22 -0.04 2.98 2.63 1jpeA1 TYR 40 HD2 -0.41 0.02 -0.43 -0.04 7.15 6.29 1jpeA1 TYR 40 HE2 -0.57 -0.00 -0.27 -0.04 6.85 5.96 1jpeA1 LEU 41 H 0.07 0.50 0.34 -0.55 8.37 8.73 1jpeA1 LEU 41 HA -0.33 0.22 1.03 -0.75 4.35 4.51 1jpeA1 LEU 41 HB2 -0.07 -0.05 0.03 -0.04 1.64 1.51 1jpeA1 LEU 41 HB3 -0.27 0.08 -0.08 -0.04 1.64 1.33 1jpeA1 LEU 41 HG -0.12 -0.02 -0.25 -0.04 1.64 1.20 1jpeA1 LEU 41 HD13 -0.75 0.00 -0.20 -0.04 0.93 -0.06 1jpeA1 LEU 41 HD23 -0.81 0.00 -0.28 -0.04 0.89 -0.24 1jpeA1 TYR 42 H -0.15 0.63 0.31 -0.55 8.29 8.53 1jpeA1 TYR 42 HA -0.25 0.15 0.74 -0.75 4.56 4.45 1jpeA1 TYR 42 HB2 -0.23 0.06 0.17 -0.04 3.06 3.02 1jpeA1 TYR 42 HB3 -0.29 -0.09 -0.02 -0.04 2.98 2.55 1jpeA1 TYR 42 HD2 -0.21 0.05 -0.13 -0.04 7.15 6.82 1jpeA1 TYR 42 HE2 -0.05 0.02 -0.19 -0.04 6.85 6.59 1jpeA1 ARG 43 H -0.40 0.67 0.34 -0.55 8.46 8.51 1jpeA1 ARG 43 HA -0.31 0.07 0.34 -0.75 4.34 3.69 1jpeA1 ARG 43 HB2 -0.91 0.01 0.00 -0.04 1.90 0.96 1jpeA1 ARG 43 HB3 -0.40 -0.04 0.18 -0.04 1.80 1.50 1jpeA1 ARG 43 HG2 -0.12 -0.00 -0.25 -0.04 1.67 1.26 1jpeA1 ARG 43 HG3 -0.02 0.01 -0.00 -0.04 1.67 1.62 1jpeA1 ARG 43 HD2 -0.07 0.14 -0.02 -0.04 3.22 3.23 1jpeA1 ARG 43 HD3 -0.21 -0.09 -0.01 -0.04 3.22 2.87 1jpeA1 LYS 44 H -0.18 0.08 -0.07 -0.55 8.42 7.70 1jpeA1 LYS 44 HA -0.08 0.14 0.39 -0.75 4.32 4.02 1jpeA1 LYS 44 HB2 -0.18 -0.03 0.02 -0.04 1.87 1.64 1jpeA1 LYS 44 HB3 -0.09 0.05 0.09 -0.04 1.79 1.80 1jpeA1 LYS 44 HG2 -0.14 -0.09 0.10 -0.04 1.46 1.30 1jpeA1 LYS 44 HG3 -0.06 0.03 0.06 -0.04 1.46 1.44 1jpeA1 LYS 44 HD2 -0.03 0.03 0.05 -0.04 1.69 1.71 1jpeA1 LYS 44 HD3 -0.06 0.03 -0.03 -0.04 1.68 1.58 1jpeA1 LYS 44 HE2 -0.03 -0.04 0.02 -0.04 2.99 2.91 1jpeA1 LYS 44 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 1jpeA1 GLN 45 H -0.09 0.28 -0.58 -0.55 8.47 7.54 1jpeA1 GLN 45 HA -0.06 0.17 0.68 -0.75 4.36 4.40 1jpeA1 GLN 45 HB2 -0.02 0.06 0.11 -0.04 2.15 2.26 1jpeA1 GLN 45 HB3 -0.04 -0.05 0.08 -0.04 2.02 1.97 1jpeA1 GLN 45 HG2 -0.30 -0.10 -0.12 -0.04 2.40 1.84 1jpeA1 GLN 45 HG3 -0.12 -0.02 -0.05 -0.04 2.39 2.17 1jpeA1 GLN 45 HE21 -0.06 0.02 -0.11 -0.04 6.97 6.79 1jpeA1 GLN 45 HE22 -0.37 -0.08 -0.19 -0.04 7.69 7.01 1jpeA1 ILE 46 H -0.05 0.38 -0.18 -0.55 8.25 7.85 1jpeA1 ILE 46 HA 0.03 0.32 0.91 -0.75 4.18 4.68 1jpeA1 ILE 46 HB -0.02 0.07 0.17 -0.04 1.89 2.07 1jpeA1 ILE 46 HG12 -0.17 -0.04 -0.00 -0.04 1.49 1.23 1jpeA1 ILE 46 HG13 -0.11 0.08 0.04 -0.04 1.21 1.19 1jpeA1 ILE 46 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.74 1jpeA1 ILE 46 HD13 -0.21 -0.03 -0.07 -0.04 0.88 0.52 1jpeA1 ARG 47 H 0.06 0.68 0.38 -0.55 8.46 9.04 1jpeA1 ARG 47 HA 0.03 0.15 0.88 -0.75 4.34 4.64 1jpeA1 ARG 47 HB2 0.01 0.06 -0.16 -0.04 1.90 1.77 1jpeA1 ARG 47 HB3 0.01 -0.06 0.07 -0.04 1.80 1.78 1jpeA1 ARG 47 HG2 0.02 0.01 -0.31 -0.04 1.67 1.35 1jpeA1 ARG 47 HG3 0.01 0.02 -0.01 -0.04 1.67 1.65 1jpeA1 ARG 47 HD2 0.00 -0.02 -0.10 -0.04 3.22 3.06 1jpeA1 ARG 47 HD3 -0.00 0.00 -0.07 -0.04 3.22 3.11 1jpeA1 ILE 48 H 0.04 0.23 0.13 -0.55 8.25 8.10 1jpeA1 ILE 48 HA 0.06 0.35 1.06 -0.75 4.18 4.90 1jpeA1 ILE 48 HB 0.06 -0.02 0.10 -0.04 1.89 1.99 1jpeA1 ILE 48 HG12 0.16 0.03 -0.13 -0.04 1.49 1.51 1jpeA1 ILE 48 HG13 0.13 -0.08 -0.49 -0.04 1.21 0.72 1jpeA1 ILE 48 HG23 0.06 -0.01 -0.22 -0.04 0.93 0.71 1jpeA1 ILE 48 HD13 0.16 -0.00 -0.14 -0.04 0.88 0.85 1jpeA1 THR 49 H 0.01 0.65 0.26 -0.55 8.28 8.65 1jpeA1 THR 49 HA 0.00 0.24 1.04 -0.75 4.39 4.92 1jpeA1 THR 49 HB -0.01 -0.07 0.13 -0.04 4.32 4.33 1jpeA1 THR 49 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.10 1jpeA1 PRO 50 HA -0.02 0.19 0.79 -0.51 4.44 4.90 1jpeA1 PRO 50 HB2 -0.00 0.03 -0.09 -0.04 2.28 2.18 1jpeA1 PRO 50 HB3 0.00 -0.01 -0.04 -0.04 2.02 1.93 1jpeA1 PRO 50 HG2 -0.01 0.02 0.13 -0.04 2.03 2.12 1jpeA1 PRO 50 HG3 0.00 -0.02 0.08 -0.04 2.03 2.05 1jpeA1 PRO 50 HD2 -0.00 0.09 0.29 -0.04 3.68 4.02 1jpeA1 PRO 50 HD3 0.01 0.17 0.09 -0.04 3.65 3.88 1jpeA1 GLU 51 H -0.03 0.74 0.32 -0.55 8.60 9.09 1jpeA1 GLU 51 HA -0.18 0.13 0.88 -0.75 4.29 4.37 1jpeA1 GLU 51 HB2 -0.05 -0.03 0.16 -0.04 2.09 2.12 1jpeA1 GLU 51 HB3 -0.22 0.00 0.02 -0.04 1.99 1.76 1jpeA1 GLU 51 HG2 -0.07 -0.02 -0.06 -0.04 2.34 2.14 1jpeA1 GLU 51 HG3 -0.12 0.04 -0.04 -0.04 2.34 2.18 1jpeA1 HIS 52 H -0.22 0.19 0.11 -0.55 8.41 7.95 1jpeA1 HIS 52 HA -0.00 0.02 0.31 -0.75 4.63 4.21 1jpeA1 HIS 52 HB2 -0.01 0.23 0.05 -0.04 3.26 3.49 1jpeA1 HIS 52 HB3 -0.00 -0.07 0.17 -0.04 3.20 3.25 1jpeA1 HIS 52 HD2 -0.00 -0.01 0.02 -0.04 6.97 6.93 1jpeA1 HIS 52 HE1 -0.00 0.02 -0.06 -0.04 7.75 7.66 1jpeA1 ALA 53 H 0.01 0.24 -0.14 -0.55 8.40 7.96 1jpeA1 ALA 53 HA 0.04 0.08 0.52 -0.75 4.34 4.22 1jpeA1 ALA 53 HB3 0.02 0.04 -0.06 -0.04 1.41 1.37 1jpeA1 LYS 54 H 0.03 0.70 0.29 -0.55 8.42 8.88 1jpeA1 LYS 54 HA 0.02 0.17 0.91 -0.75 4.32 4.66 1jpeA1 LYS 54 HB2 0.03 -0.08 0.10 -0.04 1.87 1.88 1jpeA1 LYS 54 HB3 0.02 0.05 0.01 -0.04 1.79 1.83 1jpeA1 LYS 54 HG2 0.02 0.10 -0.07 -0.04 1.46 1.46 1jpeA1 LYS 54 HG3 0.03 -0.07 -0.32 -0.04 1.46 1.05 1jpeA1 LYS 54 HD2 0.02 -0.04 -0.07 -0.04 1.69 1.56 1jpeA1 LYS 54 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 1jpeA1 LYS 54 HE2 0.02 0.04 -0.05 -0.04 2.99 2.96 1jpeA1 LYS 54 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.86 1jpeA1 ILE 55 H 0.02 0.24 0.18 -0.55 8.25 8.14 1jpeA1 ILE 55 HA 0.04 0.12 1.22 -0.75 4.18 4.80 1jpeA1 ILE 55 HB 0.03 0.08 0.05 -0.04 1.89 2.02 1jpeA1 ILE 55 HG12 0.02 -0.10 0.04 -0.04 1.49 1.40 1jpeA1 ILE 55 HG13 0.03 0.13 -0.18 -0.04 1.21 1.14 1jpeA1 ILE 55 HG23 0.02 -0.04 -0.27 -0.04 0.93 0.61 1jpeA1 ILE 55 HD13 0.03 0.00 -0.11 -0.04 0.88 0.76 1jpeA1 ALA 56 H 0.03 0.45 0.29 -0.55 8.40 8.63 1jpeA1 ALA 56 HA 0.02 0.01 0.49 -0.75 4.34 4.10 1jpeA1 ALA 56 HB3 0.02 -0.02 0.13 -0.04 1.41 1.51 1jpeA1 ASP 57 H 0.02 0.04 0.17 -0.55 8.40 8.08 1jpeA1 ASP 57 HA 0.02 0.06 0.42 -0.75 4.63 4.38 1jpeA1 ASP 57 HB2 0.02 -0.04 0.07 -0.04 2.71 2.71 1jpeA1 ASP 57 HB3 0.02 0.07 -0.00 -0.04 2.70 2.75 1jpeA1 VAL 58 H 0.03 0.13 0.19 -0.55 8.24 8.04 1jpeA1 VAL 58 HA 0.04 0.17 0.83 -0.75 4.13 4.40 1jpeA1 VAL 58 HB 0.04 -0.04 0.13 -0.04 2.12 2.21 1jpeA1 VAL 58 HG13 0.06 0.02 -0.20 -0.04 0.97 0.81 1jpeA1 VAL 58 HG23 0.05 0.01 -0.03 -0.04 0.95 0.94 1jpeA1 GLN 59 H 0.03 0.24 0.11 -0.55 8.47 8.30 1jpeA1 GLN 59 HA 0.03 0.11 0.81 -0.75 4.36 4.55 1jpeA1 GLN 59 HB2 0.02 -0.03 -0.02 -0.04 2.15 2.09 1jpeA1 GLN 59 HB3 0.02 -0.00 0.14 -0.04 2.02 2.14 1jpeA1 GLN 59 HG2 0.02 -0.06 -0.05 -0.04 2.40 2.27 1jpeA1 GLN 59 HG3 0.03 0.12 -0.33 -0.04 2.39 2.17 1jpeA1 GLN 59 HE21 0.03 -0.06 0.02 -0.04 6.97 6.92 1jpeA1 GLN 59 HE22 0.03 0.30 -0.01 -0.04 7.69 7.98 1jpeA1 LEU 60 H 0.04 0.14 0.10 -0.55 8.37 8.10 1jpeA1 LEU 60 HA 0.03 0.12 0.57 -0.75 4.35 4.31 1jpeA1 LEU 60 HB2 0.05 -0.06 0.11 -0.04 1.64 1.70 1jpeA1 LEU 60 HB3 0.13 0.05 0.03 -0.04 1.64 1.81 1jpeA1 LEU 60 HG 0.04 -0.02 -0.03 -0.04 1.64 1.59 1jpeA1 LEU 60 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1jpeA1 LEU 60 HD23 0.04 0.00 -0.10 -0.04 0.89 0.79 1jpeA1 PRO 61 HA 0.02 0.05 0.46 -0.51 4.44 4.46 1jpeA1 PRO 61 HB2 -0.06 0.05 0.07 -0.04 2.28 2.30 1jpeA1 PRO 61 HB3 -0.05 0.04 0.16 -0.04 2.02 2.13 1jpeA1 PRO 61 HG2 -0.46 -0.03 -0.02 -0.04 2.03 1.48 1jpeA1 PRO 61 HG3 -0.26 0.10 0.12 -0.04 2.03 1.95 1jpeA1 PRO 61 HD2 -0.10 0.02 0.20 -0.04 3.68 3.75 1jpeA1 PRO 61 HD3 -0.06 0.24 0.28 -0.04 3.65 4.07 1jpeA1 GLN 62 H 0.04 0.09 0.17 -0.55 8.47 8.22 1jpeA1 GLN 62 HA 0.07 0.04 0.60 -0.75 4.36 4.31 1jpeA1 GLN 62 HB2 0.05 -0.04 0.18 -0.04 2.15 2.31 1jpeA1 GLN 62 HB3 0.06 0.01 0.15 -0.04 2.02 2.19 1jpeA1 GLN 62 HG2 0.08 -0.01 0.06 -0.04 2.40 2.49 1jpeA1 GLN 62 HG3 0.09 -0.04 0.04 -0.04 2.39 2.44 1jpeA1 GLN 62 HE21 0.20 0.03 -0.00 -0.04 6.97 7.16 1jpeA1 GLN 62 HE22 0.22 -0.07 0.01 -0.04 7.69 7.81 1jpeA1 GLY 63 H -0.03 0.05 0.15 -0.55 8.43 8.05 1jpeA1 GLY 63 HA2 0.16 0.16 0.82 -0.51 4.01 4.64 1jpeA1 GLY 63 HA3 -0.06 0.10 0.36 -0.51 4.01 3.89 1jpeA1 VAL 64 H -0.13 0.57 0.37 -0.55 8.24 8.50 1jpeA1 VAL 64 HA -0.01 0.20 1.01 -0.75 4.13 4.57 1jpeA1 VAL 64 HB 0.03 0.04 0.10 -0.04 2.12 2.25 1jpeA1 VAL 64 HG13 0.03 0.00 -0.03 -0.04 0.97 0.93 1jpeA1 VAL 64 HG23 -0.05 -0.00 -0.03 -0.04 0.95 0.83 1jpeA1 TRP 65 H 0.24 0.14 0.19 -0.55 7.97 8.00 1jpeA1 TRP 65 HA -0.01 0.23 0.88 -0.75 4.62 4.97 1jpeA1 TRP 65 HB2 -0.01 -0.03 0.13 -0.04 3.23 3.29 1jpeA1 TRP 65 HB3 -0.01 0.03 -0.02 -0.04 3.23 3.19 1jpeA1 TRP 65 HD1 -0.00 0.01 0.02 -0.04 7.22 7.20 1jpeA1 TRP 65 HE1 -0.00 0.03 -0.05 -0.04 10.20 10.14 1jpeA1 TRP 65 HE3 0.00 0.03 -0.26 -0.04 7.59 7.33 1jpeA1 TRP 65 HZ2 -0.01 0.01 -0.04 -0.04 7.44 7.37 1jpeA1 TRP 65 HZ3 -0.00 0.15 -0.21 -0.04 7.13 7.03 1jpeA1 TRP 65 HH2 -0.01 0.02 -0.03 -0.04 7.19 7.13 1jpeA1 HIS 66 H 0.18 0.70 0.43 -0.55 8.41 9.17 1jpeA1 HIS 66 HA 0.01 0.12 0.76 -0.75 4.63 4.77 1jpeA1 HIS 66 HB2 -0.21 0.03 -0.23 -0.04 3.26 2.82 1jpeA1 HIS 66 HB3 -0.25 0.02 -0.05 -0.04 3.20 2.87 1jpeA1 HIS 66 HD2 -0.17 0.01 -0.03 -0.04 6.97 6.74 1jpeA1 HIS 66 HE1 0.08 -0.06 -0.26 -0.04 7.75 7.46 1jpeA1 GLU 67 H -0.87 0.22 0.13 -0.55 8.60 7.53 1jpeA1 GLU 67 HA 0.08 0.45 0.93 -0.75 4.29 4.99 1jpeA1 GLU 67 HB2 -0.03 -0.02 -0.19 -0.04 2.09 1.81 1jpeA1 GLU 67 HB3 -0.12 -0.01 0.05 -0.04 1.99 1.87 1jpeA1 GLU 67 HG2 0.01 0.01 -0.25 -0.04 2.34 2.07 1jpeA1 GLU 67 HG3 0.05 -0.04 -0.25 -0.04 2.34 2.05 1jpeA1 ASP 68 H 0.21 0.58 0.23 -0.55 8.40 8.87 1jpeA1 ASP 68 HA 0.17 0.22 0.69 -0.75 4.63 4.96 1jpeA1 ASP 68 HB2 0.53 -0.06 0.09 -0.04 2.71 3.23 1jpeA1 ASP 68 HB3 0.59 0.12 -0.15 -0.04 2.70 3.23 1jpeA1 GLU 69 H 0.15 0.21 0.12 -0.55 8.60 8.53 1jpeA1 GLU 69 HA 0.02 0.12 0.40 -0.75 4.29 4.08 1jpeA1 GLU 69 HB2 -0.27 0.02 0.00 -0.04 2.09 1.81 1jpeA1 GLU 69 HB3 -0.12 0.05 0.08 -0.04 1.99 1.96 1jpeA1 GLU 69 HG2 -0.06 0.06 0.02 -0.04 2.34 2.33 1jpeA1 GLU 69 HG3 -0.01 0.02 0.01 -0.04 2.34 2.31 1jpeA1 PHE 70 H 0.44 -0.02 -0.28 -0.55 8.34 7.94 1jpeA1 PHE 70 HA -0.01 0.15 0.44 -0.75 4.62 4.45 1jpeA1 PHE 70 HB2 0.47 -0.09 0.00 -0.04 3.15 3.49 1jpeA1 PHE 70 HB3 0.25 0.08 -0.08 -0.04 3.06 3.26 1jpeA1 PHE 70 HD2 0.18 -0.02 -0.04 -0.04 7.28 7.35 1jpeA1 PHE 70 HE2 0.11 0.03 -0.09 -0.04 7.38 7.38 1jpeA1 PHE 70 HZ 0.11 -0.01 -0.09 -0.04 7.32 7.29 1jpeA1 TYR 71 H 0.52 0.03 -0.15 -0.55 8.29 8.14 1jpeA1 TYR 71 HA 0.05 0.28 0.85 -0.75 4.56 4.98 1jpeA1 TYR 71 HB2 -0.05 -0.03 -0.15 -0.04 3.06 2.80 1jpeA1 TYR 71 HB3 -0.04 0.03 0.04 -0.04 2.98 2.97 1jpeA1 TYR 71 HD2 -0.02 -0.08 -0.15 -0.04 7.15 6.86 1jpeA1 TYR 71 HE2 -0.06 0.01 -0.11 -0.04 6.85 6.65 1jpeA1 GLY 72 H 0.20 0.24 -0.16 -0.55 8.43 8.16 1jpeA1 GLY 72 HA2 0.11 0.11 0.36 -0.51 4.01 4.07 1jpeA1 GLY 72 HA3 0.11 0.03 0.45 -0.51 4.01 4.09 1jpeA1 LYS 73 H 0.12 0.12 0.22 -0.55 8.42 8.33 1jpeA1 LYS 73 HA 0.20 0.26 0.76 -0.75 4.32 4.78 1jpeA1 LYS 73 HB2 0.09 -0.05 0.11 -0.04 1.87 1.97 1jpeA1 LYS 73 HB3 0.13 -0.00 0.20 -0.04 1.79 2.08 1jpeA1 LYS 73 HG2 0.51 -0.00 -0.23 -0.04 1.46 1.70 1jpeA1 LYS 73 HG3 0.24 0.01 -0.05 -0.04 1.46 1.62 1jpeA1 LYS 73 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.55 1jpeA1 LYS 73 HD3 -0.13 -0.00 -0.01 -0.04 1.68 1.50 1jpeA1 LYS 73 HE2 -1.13 -0.01 -0.07 -0.04 2.99 1.74 1jpeA1 LYS 73 HE3 -0.28 -0.01 -0.06 -0.04 2.99 2.60 1jpeA1 SER 74 H 0.25 0.70 0.42 -0.55 8.46 9.29 1jpeA1 SER 74 HA 0.14 0.16 0.85 -0.75 4.49 4.89 1jpeA1 SER 74 HB2 0.19 -0.04 -0.15 -0.04 3.95 3.92 1jpeA1 SER 74 HB3 -0.03 -0.06 0.01 -0.04 3.93 3.81 1jpeA1 GLU 75 H -0.52 0.13 0.18 -0.55 8.60 7.85 1jpeA1 GLU 75 HA -1.12 0.24 0.70 -0.75 4.29 3.36 1jpeA1 GLU 75 HB2 -1.53 0.01 0.08 -0.04 2.09 0.60 1jpeA1 GLU 75 HB3 -0.64 -0.09 0.18 -0.04 1.99 1.40 1jpeA1 GLU 75 HG2 -0.63 0.03 -0.11 -0.04 2.34 1.59 1jpeA1 GLU 75 HG3 -1.06 0.06 -0.23 -0.04 2.34 1.07 1jpeA1 ILE 76 H -0.44 0.88 0.43 -0.55 8.25 8.57 1jpeA1 ILE 76 HA -0.46 0.19 1.21 -0.75 4.18 4.37 1jpeA1 ILE 76 HB -0.26 0.00 0.03 -0.04 1.89 1.62 1jpeA1 ILE 76 HG12 -0.27 0.09 -0.10 -0.04 1.49 1.17 1jpeA1 ILE 76 HG13 -0.23 -0.07 -0.28 -0.04 1.21 0.58 1jpeA1 ILE 76 HG23 -0.38 -0.00 -0.35 -0.04 0.93 0.16 1jpeA1 ILE 76 HD13 -0.73 -0.01 -0.20 -0.04 0.88 -0.10 1jpeA1 TYR 77 H -0.14 0.49 0.35 -0.55 8.29 8.44 1jpeA1 TYR 77 HA -0.09 0.14 1.02 -0.75 4.56 4.88 1jpeA1 TYR 77 HB2 -0.15 -0.10 0.06 -0.04 3.06 2.83 1jpeA1 TYR 77 HB3 -0.09 0.13 -0.04 -0.04 2.98 2.93 1jpeA1 TYR 77 HD2 -0.21 -0.00 -0.09 -0.04 7.15 6.82 1jpeA1 TYR 77 HE2 -0.16 0.05 -0.24 -0.04 6.85 6.46 1jpeA1 ARG 78 H 0.09 0.24 0.24 -0.55 8.46 8.48 1jpeA1 ARG 78 HA 0.12 0.28 0.96 -0.75 4.34 4.95 1jpeA1 ARG 78 HB2 0.04 -0.02 0.06 -0.04 1.90 1.95 1jpeA1 ARG 78 HB3 0.06 -0.01 0.14 -0.04 1.80 1.95 1jpeA1 ARG 78 HG2 0.09 0.22 0.01 -0.04 1.67 1.96 1jpeA1 ARG 78 HG3 0.00 -0.10 -0.32 -0.04 1.67 1.21 1jpeA1 ARG 78 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.14 1jpeA1 ARG 78 HD3 0.03 -0.02 0.01 -0.04 3.22 3.20 1jpeA1 ASP 79 H 0.08 0.27 0.12 -0.55 8.40 8.32 1jpeA1 ASP 79 HA 0.05 0.16 0.49 -0.75 4.63 4.57 1jpeA1 ASP 79 HB2 0.03 0.18 0.23 -0.04 2.71 3.11 1jpeA1 ASP 79 HB3 0.03 -0.02 0.07 -0.04 2.70 2.74 1jpeA1 ARG 80 H 0.04 0.76 0.25 -0.55 8.46 8.95 1jpeA1 ARG 80 HA 0.08 0.17 0.60 -0.75 4.34 4.44 1jpeA1 ARG 80 HB2 0.03 0.09 -0.01 -0.04 1.90 1.98 1jpeA1 ARG 80 HB3 0.02 -0.06 -0.07 -0.04 1.80 1.64 1jpeA1 ARG 80 HG2 0.03 -0.05 -0.39 -0.04 1.67 1.22 1jpeA1 ARG 80 HG3 0.06 0.10 0.01 -0.04 1.67 1.79 1jpeA1 ARG 80 HD2 0.01 -0.03 -0.10 -0.04 3.22 3.05 1jpeA1 ARG 80 HD3 0.01 -0.02 -0.13 -0.04 3.22 3.03 1jpeA1 LEU 81 H 0.14 0.52 0.25 -0.55 8.37 8.73 1jpeA1 LEU 81 HA -0.18 0.17 0.88 -0.75 4.35 4.47 1jpeA1 LEU 81 HB2 -0.31 -0.02 -0.10 -0.04 1.64 1.17 1jpeA1 LEU 81 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.56 1jpeA1 LEU 81 HG -0.04 0.02 -0.45 -0.04 1.64 1.13 1jpeA1 LEU 81 HD13 -0.77 -0.01 -0.02 -0.04 0.93 0.09 1jpeA1 LEU 81 HD23 -1.00 -0.01 -0.16 -0.04 0.89 -0.32 1jpeA1 THR 82 H -0.07 0.25 0.13 -0.55 8.28 8.05 1jpeA1 THR 82 HA 0.09 0.23 0.97 -0.75 4.39 4.92 1jpeA1 THR 82 HB -0.01 -0.01 0.12 -0.04 4.32 4.38 1jpeA1 THR 82 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.05 1jpeA1 LEU 83 H 0.13 0.69 0.22 -0.55 8.37 8.86 1jpeA1 LEU 83 HA 0.05 0.24 0.97 -0.75 4.35 4.85 1jpeA1 LEU 83 HB2 0.22 -0.04 -0.25 -0.04 1.64 1.53 1jpeA1 LEU 83 HB3 0.32 -0.07 0.09 -0.04 1.64 1.93 1jpeA1 LEU 83 HG 0.12 0.05 -0.22 -0.04 1.64 1.55 1jpeA1 LEU 83 HD13 0.03 0.00 0.01 -0.04 0.93 0.93 1jpeA1 LEU 83 HD23 0.19 -0.03 -0.14 -0.04 0.89 0.87 1jpeA1 PRO 84 HA 0.03 0.17 0.84 -0.51 4.44 4.97 1jpeA1 PRO 84 HB2 0.02 0.01 0.01 -0.04 2.28 2.29 1jpeA1 PRO 84 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 1jpeA1 PRO 84 HG2 0.03 0.03 0.13 -0.04 2.03 2.17 1jpeA1 PRO 84 HG3 0.02 0.01 0.06 -0.04 2.03 2.08 1jpeA1 PRO 84 HD2 0.02 0.18 0.25 -0.04 3.68 4.09 1jpeA1 PRO 84 HD3 0.02 0.09 -0.02 -0.04 3.65 3.69 1jpeA1 VAL 85 H 0.04 0.97 0.46 -0.55 8.24 9.16 1jpeA1 VAL 85 HA 0.05 0.15 0.82 -0.75 4.13 4.39 1jpeA1 VAL 85 HB 0.05 -0.05 -0.04 -0.04 2.12 2.04 1jpeA1 VAL 85 HG13 0.04 -0.00 -0.22 -0.04 0.97 0.75 1jpeA1 VAL 85 HG23 0.08 0.02 -0.32 -0.04 0.95 0.69 1jpeA1 THR 86 H 0.04 0.20 0.11 -0.55 8.28 8.07 1jpeA1 THR 86 HA 0.06 0.32 1.06 -0.75 4.39 5.08 1jpeA1 THR 86 HB 0.03 -0.11 0.19 -0.04 4.32 4.39 1jpeA1 THR 86 HG23 0.04 -0.00 -0.19 -0.04 1.22 1.03 1jpeA1 ILE 87 H 0.08 0.89 0.29 -0.55 8.25 8.97 1jpeA1 ILE 87 HA 0.05 0.08 0.79 -0.75 4.18 4.35 1jpeA1 ILE 87 HB 0.01 0.05 0.11 -0.04 1.89 2.02 1jpeA1 ILE 87 HG12 0.02 -0.04 -0.22 -0.04 1.49 1.22 1jpeA1 ILE 87 HG13 0.03 0.01 -0.22 -0.04 1.21 1.00 1jpeA1 ILE 87 HG23 -0.00 -0.01 -0.31 -0.04 0.93 0.57 1jpeA1 ILE 87 HD13 0.00 0.03 -0.19 -0.04 0.88 0.69 1jpeA1 ASN 88 H 0.07 0.45 0.36 -0.55 8.53 8.86 1jpeA1 ASN 88 HA 0.21 0.14 0.56 -0.75 4.76 4.92 1jpeA1 ASN 88 HB2 0.05 0.06 -0.00 -0.04 2.88 2.95 1jpeA1 ASN 88 HB3 0.06 -0.13 0.02 -0.04 2.79 2.70 1jpeA1 ASN 88 HD21 0.02 -0.04 -0.12 -0.04 7.03 6.85 1jpeA1 ASN 88 HD22 0.03 0.02 -0.25 -0.04 7.74 7.49 1jpeA1 GLN 89 H 0.05 0.42 0.13 -0.55 8.47 8.52 1jpeA1 GLN 89 HA 0.02 0.27 0.36 -0.75 4.36 4.26 1jpeA1 GLN 89 HB2 0.05 0.01 -0.19 -0.04 2.15 1.98 1jpeA1 GLN 89 HB3 0.03 -0.11 -0.02 -0.04 2.02 1.89 1jpeA1 GLN 89 HG2 0.02 0.09 0.15 -0.04 2.40 2.62 1jpeA1 GLN 89 HG3 0.03 -0.06 0.00 -0.04 2.39 2.32 1jpeA1 GLN 89 HE21 0.02 -0.05 -0.19 -0.04 6.97 6.71 1jpeA1 GLN 89 HE22 0.01 0.04 -0.14 -0.04 7.69 7.56 1jpeA1 ALA 90 H -0.01 0.70 0.22 -0.55 8.40 8.77 1jpeA1 ALA 90 HA 0.02 0.12 0.79 -0.75 4.34 4.52 1jpeA1 ALA 90 HB3 -0.01 0.03 -0.08 -0.04 1.41 1.31 1jpeA1 SER 91 H 0.03 0.54 0.26 -0.55 8.46 8.76 1jpeA1 SER 91 HA -0.01 0.06 0.63 -0.75 4.49 4.41 1jpeA1 SER 91 HB2 -0.03 -0.04 0.16 -0.04 3.95 4.00 1jpeA1 SER 91 HB3 -0.00 -0.04 0.11 -0.04 3.93 3.96 1jpeA1 ALA 92 H -0.02 0.09 0.16 -0.55 8.40 8.08 1jpeA1 ALA 92 HA -0.01 0.04 0.52 -0.75 4.34 4.13 1jpeA1 ALA 92 HB3 -0.02 0.01 0.13 -0.04 1.41 1.48 1jpeA1 GLY 93 H -0.00 0.19 0.23 -0.55 8.43 8.30 1jpeA1 GLY 93 HA2 0.00 0.00 0.34 -0.51 4.01 3.84 1jpeA1 GLY 93 HA3 -0.01 0.08 0.62 -0.51 4.01 4.20 1jpeA1 ALA 94 H 0.01 0.29 -0.16 -0.55 8.40 8.00 1jpeA1 ALA 94 HA 0.12 0.08 0.43 -0.75 4.34 4.22 1jpeA1 ALA 94 HB3 0.04 -0.01 0.01 -0.04 1.41 1.41 1jpeA1 THR 95 H 0.03 0.45 0.35 -0.55 8.28 8.56 1jpeA1 THR 95 HA -0.03 0.19 0.94 -0.75 4.39 4.73 1jpeA1 THR 95 HB -0.03 -0.03 -0.04 -0.04 4.32 4.18 1jpeA1 THR 95 HG23 0.00 0.04 -0.26 -0.04 1.22 0.96 1jpeA1 LEU 96 H -0.07 0.54 0.25 -0.55 8.37 8.54 1jpeA1 LEU 96 HA -0.02 0.17 0.85 -0.75 4.35 4.60 1jpeA1 LEU 96 HB2 -0.03 -0.00 -0.18 -0.04 1.64 1.38 1jpeA1 LEU 96 HB3 -0.06 -0.05 0.04 -0.04 1.64 1.53 1jpeA1 LEU 96 HG 0.02 0.04 -0.33 -0.04 1.64 1.32 1jpeA1 LEU 96 HD13 0.01 0.01 -0.30 -0.04 0.93 0.61 1jpeA1 LEU 96 HD23 0.02 -0.00 -0.20 -0.04 0.89 0.67 1jpeA1 THR 97 H -0.02 0.81 0.25 -0.55 8.28 8.78 1jpeA1 THR 97 HA -0.03 0.16 0.87 -0.75 4.39 4.64 1jpeA1 THR 97 HB -0.02 -0.03 0.22 -0.04 4.32 4.45 1jpeA1 THR 97 HG23 -0.02 -0.00 -0.18 -0.04 1.22 0.97 1jpeA1 VAL 98 H -0.04 0.79 0.37 -0.55 8.24 8.81 1jpeA1 VAL 98 HA 0.08 0.29 1.09 -0.75 4.13 4.83 1jpeA1 VAL 98 HB -0.18 -0.06 0.13 -0.04 2.12 1.98 1jpeA1 VAL 98 HG13 0.28 -0.00 -0.19 -0.04 0.97 1.03 1jpeA1 VAL 98 HG23 0.08 0.01 -0.23 -0.04 0.95 0.76 1jpeA1 THR 99 H 0.08 0.77 0.42 -0.55 8.28 9.01 1jpeA1 THR 99 HA -0.11 0.38 1.25 -0.75 4.39 5.15 1jpeA1 THR 99 HB -0.00 -0.03 0.14 -0.04 4.32 4.38 1jpeA1 THR 99 HG23 -0.08 0.02 -0.11 -0.04 1.22 1.01 1jpeA1 TYR 100 H -0.44 0.56 0.42 -0.55 8.29 8.29 1jpeA1 TYR 100 HA -0.09 0.29 0.54 -0.75 4.56 4.54 1jpeA1 TYR 100 HB2 -0.28 -0.06 -0.04 -0.04 3.06 2.64 1jpeA1 TYR 100 HB3 -0.07 0.08 -0.20 -0.04 2.98 2.74 1jpeA1 TYR 100 HD2 -0.07 -0.03 -0.43 -0.04 7.15 6.57 1jpeA1 TYR 100 HE2 -0.18 0.01 -0.16 -0.04 6.85 6.47 1jpeA1 GLN 101 H -0.04 0.24 0.12 -0.55 8.47 8.24 1jpeA1 GLN 101 HA -0.13 0.19 0.77 -0.75 4.36 4.43 1jpeA1 GLN 101 HB2 -0.03 0.03 -0.16 -0.04 2.15 1.95 1jpeA1 GLN 101 HB3 0.02 -0.08 0.02 -0.04 2.02 1.94 1jpeA1 GLN 101 HG2 0.06 -0.04 -0.26 -0.04 2.40 2.12 1jpeA1 GLN 101 HG3 0.04 0.20 -0.20 -0.04 2.39 2.39 1jpeA1 GLN 101 HE21 0.13 -0.09 -0.04 -0.04 6.97 6.93 1jpeA1 GLN 101 HE22 0.09 0.50 0.08 -0.04 7.69 8.32 1jpeA1 GLY 102 H -0.17 0.29 0.16 -0.55 8.43 8.16 1jpeA1 GLY 102 HA2 -0.42 0.12 1.10 -0.51 4.01 4.30 1jpeA1 GLY 102 HA3 -0.77 0.05 0.34 -0.51 4.01 3.12 1jpeA1 CYS 103 H -0.57 0.52 0.38 -0.55 8.50 8.28 1jpeA1 CYS 103 HA -0.14 0.08 1.08 -0.75 4.58 4.84 1jpeA1 CYS 103 HB2 -1.15 -0.04 -0.08 -0.04 2.97 1.66 1jpeA1 CYS 103 HB3 -0.49 0.14 0.12 -0.04 2.97 2.70 1jpeA1 ALA 104 H -0.66 0.78 0.44 -0.55 8.40 8.41 1jpeA1 ALA 104 HA -0.61 0.28 1.12 -0.75 4.34 4.38 1jpeA1 ALA 104 HB3 -1.07 0.00 0.11 -0.04 1.41 0.42 1jpeA1 ASP 105 H -0.34 0.77 0.31 -0.55 8.40 8.59 1jpeA1 ASP 105 HA 0.09 0.03 0.39 -0.75 4.63 4.38 1jpeA1 ASP 105 HB2 -0.10 0.05 0.15 -0.04 2.71 2.76 1jpeA1 ASP 105 HB3 0.02 0.00 0.05 -0.04 2.70 2.74 1jpeA1 ALA 106 H -0.26 0.09 -0.28 -0.55 8.40 7.40 1jpeA1 ALA 106 HA -0.01 0.05 0.36 -0.75 4.34 3.99 1jpeA1 ALA 106 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 1jpeA1 GLY 107 H -0.11 0.32 -0.40 -0.55 8.43 7.70 1jpeA1 GLY 107 HA2 0.15 -0.03 0.24 -0.51 4.01 3.86 1jpeA1 GLY 107 HA3 0.12 0.22 1.02 -0.51 4.01 4.85 1jpeA1 PHE 108 H -0.18 0.32 0.25 -0.55 8.34 8.18 1jpeA1 PHE 108 HA 0.28 0.09 0.49 -0.75 4.62 4.72 1jpeA1 PHE 108 HB2 -0.05 0.04 0.10 -0.04 3.15 3.19 1jpeA1 PHE 108 HB3 -0.01 0.16 -0.21 -0.04 3.06 2.97 1jpeA1 PHE 108 HD2 -0.16 0.07 -0.45 -0.04 7.28 6.69 1jpeA1 PHE 108 HE2 -0.57 0.05 -0.22 -0.04 7.38 6.59 1jpeA1 PHE 108 HZ 0.30 0.10 0.01 -0.04 7.32 7.68 1jpeA1 CYS 109 H 0.19 0.24 0.18 -0.55 8.50 8.56 1jpeA1 CYS 109 HA -0.19 0.05 1.15 -0.75 4.58 4.84 1jpeA1 CYS 109 HB2 -0.37 -0.03 0.06 -0.04 2.97 2.59 1jpeA1 CYS 109 HB3 -0.15 0.23 0.01 -0.04 2.97 3.02 1jpeA1 TYR 110 H 0.28 0.51 0.38 -0.55 8.29 8.90 1jpeA1 TYR 110 HA 0.26 0.08 0.66 -0.75 4.56 4.80 1jpeA1 TYR 110 HB2 0.18 0.01 0.16 -0.04 3.06 3.37 1jpeA1 TYR 110 HB3 0.19 0.09 0.14 -0.04 2.98 3.36 1jpeA1 TYR 110 HD2 0.37 0.03 -0.05 -0.04 7.15 7.45 1jpeA1 TYR 110 HE2 0.19 0.03 -0.12 -0.04 6.85 6.91 1jpeA1 PRO 111 HA 0.09 0.09 0.56 -0.51 4.44 4.68 1jpeA1 PRO 111 HB2 0.05 0.11 0.11 -0.04 2.28 2.51 1jpeA1 PRO 111 HB3 0.08 -0.03 0.12 -0.04 2.02 2.16 1jpeA1 PRO 111 HG2 0.11 0.08 -0.00 -0.04 2.03 2.17 1jpeA1 PRO 111 HG3 0.12 -0.01 0.08 -0.04 2.03 2.18 1jpeA1 PRO 111 HD2 0.36 0.01 0.24 -0.04 3.68 4.26 1jpeA1 PRO 111 HD3 0.19 0.13 0.20 -0.04 3.65 4.13 1jpeA1 PRO 112 HA -0.10 0.17 0.59 -0.51 4.44 4.59 1jpeA1 PRO 112 HB2 -0.05 -0.03 0.00 -0.04 2.28 2.16 1jpeA1 PRO 112 HB3 -0.07 0.06 0.02 -0.04 2.02 1.99 1jpeA1 PRO 112 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 1jpeA1 PRO 112 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 1jpeA1 PRO 112 HD2 0.02 0.07 0.20 -0.04 3.68 3.92 1jpeA1 PRO 112 HD3 0.05 0.10 0.21 -0.04 3.65 3.97 1jpeA1 GLU 113 H -0.42 0.70 0.46 -0.55 8.60 8.80 1jpeA1 GLU 113 HA -0.17 0.15 0.95 -0.75 4.29 4.46 1jpeA1 GLU 113 HB2 -0.25 0.04 -0.02 -0.04 2.09 1.83 1jpeA1 GLU 113 HB3 -0.86 -0.03 0.02 -0.04 1.99 1.08 1jpeA1 GLU 113 HG2 -0.17 0.06 -0.08 -0.04 2.34 2.11 1jpeA1 GLU 113 HG3 -0.09 -0.00 0.09 -0.04 2.34 2.29 1jpeA1 THR 114 H -0.15 0.20 0.18 -0.55 8.28 7.96 1jpeA1 THR 114 HA -0.17 0.37 1.16 -0.75 4.39 5.00 1jpeA1 THR 114 HB -0.07 -0.04 0.06 -0.04 4.32 4.22 1jpeA1 THR 114 HG23 -0.05 -0.01 -0.25 -0.04 1.22 0.86 1jpeA1 LYS 115 H -0.11 0.80 0.37 -0.55 8.42 8.92 1jpeA1 LYS 115 HA -0.05 0.13 0.90 -0.75 4.32 4.54 1jpeA1 LYS 115 HB2 -0.44 0.00 0.07 -0.04 1.87 1.46 1jpeA1 LYS 115 HB3 -0.07 0.02 -0.04 -0.04 1.79 1.65 1jpeA1 LYS 115 HG2 -0.09 -0.03 -0.31 -0.04 1.46 0.99 1jpeA1 LYS 115 HG3 -0.58 -0.01 -0.10 -0.04 1.46 0.74 1jpeA1 LYS 115 HD2 0.10 0.01 -0.00 -0.04 1.69 1.75 1jpeA1 LYS 115 HD3 -0.00 0.09 -0.02 -0.04 1.68 1.70 1jpeA1 LYS 115 HE2 0.11 -0.02 -0.10 -0.04 2.99 2.94 1jpeA1 LYS 115 HE3 0.19 0.00 -0.03 -0.04 2.99 3.11 1jpeA1 THR 116 H -0.02 0.21 0.13 -0.55 8.28 8.05 1jpeA1 THR 116 HA -0.05 0.22 0.98 -0.75 4.39 4.78 1jpeA1 THR 116 HB -0.02 -0.01 0.13 -0.04 4.32 4.38 1jpeA1 THR 116 HG23 -0.03 -0.00 -0.20 -0.04 1.22 0.94 1jpeA1 VAL 117 H -0.11 0.73 0.27 -0.55 8.24 8.58 1jpeA1 VAL 117 HA -0.45 0.20 0.79 -0.75 4.13 3.91 1jpeA1 VAL 117 HB -0.22 -0.07 0.09 -0.04 2.12 1.89 1jpeA1 VAL 117 HG13 -1.04 0.01 -0.27 -0.04 0.97 -0.38 1jpeA1 VAL 117 HG23 -0.15 0.01 -0.15 -0.04 0.95 0.62 1jpeA1 PRO 118 HA -0.05 0.16 0.61 -0.51 4.44 4.65 1jpeA1 PRO 118 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 1jpeA1 PRO 118 HB3 -0.00 0.01 0.05 -0.04 2.02 2.04 1jpeA1 PRO 118 HG2 0.10 -0.01 0.15 -0.04 2.03 2.23 1jpeA1 PRO 118 HG3 0.10 0.02 0.09 -0.04 2.03 2.19 1jpeA1 PRO 118 HD2 -0.44 0.04 0.24 -0.04 3.68 3.49 1jpeA1 PRO 118 HD3 -0.07 0.23 0.18 -0.04 3.65 3.94 1jpeA1 LEU 119 H -0.03 0.61 0.20 -0.55 8.37 8.61 1jpeA1 LEU 119 HA -0.02 0.06 0.63 -0.75 4.35 4.27 1jpeA1 LEU 119 HB2 -0.01 0.01 -0.24 -0.04 1.64 1.36 1jpeA1 LEU 119 HB3 -0.01 0.08 -0.18 -0.04 1.64 1.48 1jpeA1 LEU 119 HG -0.05 0.02 -0.31 -0.04 1.64 1.26 1jpeA1 LEU 119 HD13 -0.01 -0.01 -0.32 -0.04 0.93 0.55 1jpeA1 LEU 119 HD23 -0.04 0.01 -0.24 -0.04 0.89 0.57 1jpeA1 SER 120 H 0.01 0.11 0.07 -0.55 8.46 8.11 1jpeA1 SER 120 HA 0.00 0.02 0.55 -0.75 4.49 4.30 1jpeA1 SER 120 HB2 -0.00 -0.00 0.05 -0.04 3.95 3.96 1jpeA1 SER 120 HB3 -0.01 0.02 0.04 -0.04 3.93 3.94 1jpeA1 GLU 121 H -0.01 0.01 0.11 -0.55 8.60 8.16 1jpeA1 GLU 121 HA -0.02 0.21 0.20 -0.75 4.29 3.93 1jpeA1 GLU 121 HB2 -0.01 -0.09 0.01 -0.04 2.09 1.95 1jpeA1 GLU 121 HB3 -0.02 -0.06 0.06 -0.04 1.99 1.93 1jpeA1 GLU 121 HG2 -0.02 -0.05 -0.31 -0.04 2.34 1.91 1jpeA1 GLU 121 HG3 -0.02 0.31 0.06 -0.04 2.34 2.65 1jpeA1 VAL 122 H -0.04 0.66 0.28 -0.55 8.24 8.59 1jpeA1 VAL 122 HA -0.13 0.08 0.75 -0.75 4.13 4.08 1jpeA1 VAL 122 HB -0.10 -0.17 -0.14 -0.04 2.12 1.67 1jpeA1 VAL 122 HG13 -0.50 0.06 -0.38 -0.04 0.97 0.10 1jpeA1 VAL 122 HG23 -0.15 0.08 -0.39 -0.04 0.95 0.44 1jpeA1 VAL 123 H -0.05 0.14 0.10 -0.55 8.24 7.89 1jpeA1 VAL 123 HA 0.01 -0.01 0.66 -0.75 4.13 4.03 1jpeA1 VAL 123 HB 0.02 0.04 0.14 -0.04 2.12 2.28 1jpeA1 VAL 123 HG13 0.02 0.02 -0.03 -0.04 0.97 0.94 1jpeA1 VAL 123 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.90 1jpeA1 ALA 124 H 0.03 -0.03 0.19 -0.55 8.40 8.05 1jpeA1 ALA 124 HA 0.11 0.56 0.41 -0.75 4.34 4.67 1jpeA1 ALA 124 HB3 0.04 -0.07 0.10 -0.04 1.41 1.44 1jpeA1 ASN 125 H 0.06 0.04 0.08 -0.55 8.53 8.16 1jpeA1 ASN 125 HA 0.01 -0.00 0.19 -0.75 4.76 4.21 1jpeA1 ASN 125 HB2 0.03 0.43 0.55 -0.04 2.88 3.84 1jpeA1 ASN 125 HB3 -0.00 -0.03 0.13 -0.04 2.79 2.85 1jpeA1 ASN 125 HD21 0.02 -0.05 -0.09 -0.04 7.03 6.86 1jpeA1 ASN 125 HD22 0.02 0.12 -0.08 -0.04 7.74 7.76