============================================================================= 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 14 1.000 17.229 4.366 -16.125 -99.200 -91.000 TRP 19 1.040 23.689 9.292 -21.742 -99.200 -91.000 TRP6 19 1.020 22.628 10.191 -19.850 -99.200 -91.000 HIS 28 0.900 23.941 16.705 -0.632 -99.200 -91.000 TYR 48 0.840 19.795 2.428 -13.274 -99.200 -91.000 TYR 49 0.840 20.094 5.838 -6.537 -99.200 -91.000 PHE 51 1.000 14.086 10.949 -7.487 -99.200 -91.000 PHE 60 1.000 16.708 8.536 -3.758 -99.200 -91.000 HIS 64 0.900 2.210 14.595 -4.432 -99.200 -91.000 HIS 71 0.900 6.733 11.923 -11.803 -99.200 -91.000 TYR 76 0.840 27.766 11.666 -11.661 -99.200 -91.000 HIS 77 0.900 26.211 12.717 -20.031 -99.200 -91.000 HIS 79 0.900 30.801 9.966 -22.022 -99.200 -91.000 PHE 84 1.000 22.056 14.639 -18.736 -99.200 -91.000 HIS 92 0.900 0.313 14.893 -13.145 -99.200 -91.000 PHE 95 1.000 7.814 21.917 -16.719 -99.200 -91.000 HIS 98 0.900 13.494 28.718 -16.543 -99.200 -91.000 HIS 104 0.900 9.925 7.508 -23.737 -99.200 -91.000 PHE 117 1.000 10.608 14.105 -10.466 -99.200 -91.000 TYR 124 0.840 12.139 15.555 -6.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpeA5 MET 1 H 0.00 0.00 0.09 -0.55 8.47 8.01 2jpeA5 MET 1 HA 0.00 -0.03 0.16 -0.75 4.52 3.90 2jpeA5 MET 1 HB2 0.00 0.01 -0.03 -0.04 2.15 2.09 2jpeA5 MET 1 HB3 0.00 -0.11 0.04 -0.04 2.03 1.93 2jpeA5 MET 1 HG2 0.00 -0.00 0.04 -0.04 2.63 2.63 2jpeA5 MET 1 HG3 0.00 0.02 0.04 -0.04 2.56 2.58 2jpeA5 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2jpeA5 ALA 2 H 0.01 0.15 -0.01 -0.55 8.40 8.00 2jpeA5 ALA 2 HA 0.01 0.27 0.87 -0.75 4.34 4.73 2jpeA5 ALA 2 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2jpeA5 ALA 3 H 0.01 0.18 -0.33 -0.55 8.40 7.70 2jpeA5 ALA 3 HA 0.01 0.21 0.90 -0.75 4.34 4.71 2jpeA5 ALA 3 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 2jpeA5 ALA 4 H 0.01 0.28 -0.30 -0.55 8.40 7.85 2jpeA5 ALA 4 HA 0.01 0.01 0.47 -0.75 4.34 4.08 2jpeA5 ALA 4 HB3 0.01 0.07 -0.06 -0.04 1.41 1.38 2jpeA5 VAL 5 H 0.01 0.15 0.09 -0.55 8.24 7.94 2jpeA5 VAL 5 HA 0.01 0.08 0.27 -0.75 4.13 3.74 2jpeA5 VAL 5 HB 0.01 0.25 0.01 -0.04 2.12 2.34 2jpeA5 VAL 5 HG13 0.01 -0.00 0.09 -0.04 0.97 1.03 2jpeA5 VAL 5 HG23 0.01 0.00 -0.07 -0.04 0.95 0.85 2jpeA5 ASN 6 H 0.02 -0.01 -0.17 -0.55 8.53 7.82 2jpeA5 ASN 6 HA 0.01 0.09 0.40 -0.75 4.76 4.51 2jpeA5 ASN 6 HB2 0.02 -0.02 0.14 -0.04 2.88 2.97 2jpeA5 ASN 6 HB3 0.01 0.11 0.05 -0.04 2.79 2.93 2jpeA5 ASN 6 HD21 0.02 0.02 0.00 -0.04 7.03 7.03 2jpeA5 ASN 6 HD22 0.01 -0.07 -0.05 -0.04 7.74 7.59 2jpeA5 SER 7 H 0.01 0.17 0.27 -0.55 8.46 8.37 2jpeA5 SER 7 HA 0.01 0.03 0.28 -0.75 4.49 4.06 2jpeA5 SER 7 HB2 0.01 0.07 0.15 -0.04 3.95 4.14 2jpeA5 SER 7 HB3 0.01 -0.01 0.07 -0.04 3.93 3.97 2jpeA5 GLY 8 H 0.01 0.02 0.15 -0.55 8.43 8.07 2jpeA5 GLY 8 HA2 0.01 -0.02 0.30 -0.51 4.01 3.80 2jpeA5 GLY 8 HA3 0.01 0.21 0.88 -0.51 4.01 4.61 2jpeA5 SER 9 H 0.01 0.15 0.16 -0.55 8.46 8.24 2jpeA5 SER 9 HA 0.02 0.17 0.86 -0.75 4.49 4.79 2jpeA5 SER 9 HB2 0.03 0.18 0.08 -0.04 3.95 4.20 2jpeA5 SER 9 HB3 0.02 0.10 -0.13 -0.04 3.93 3.88 2jpeA5 SER 10 H 0.02 0.21 0.10 -0.55 8.46 8.25 2jpeA5 SER 10 HA 0.01 0.21 0.93 -0.75 4.49 4.89 2jpeA5 SER 10 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 2jpeA5 SER 10 HB3 0.01 0.02 0.20 -0.04 3.93 4.12 2jpeA5 LEU 11 H 0.02 0.21 -0.14 -0.55 8.37 7.91 2jpeA5 LEU 11 HA 0.01 0.09 0.41 -0.75 4.35 4.11 2jpeA5 LEU 11 HB2 0.01 0.00 0.12 -0.04 1.64 1.73 2jpeA5 LEU 11 HB3 0.01 0.05 -0.36 -0.04 1.64 1.30 2jpeA5 LEU 11 HG 0.02 -0.06 -0.10 -0.04 1.64 1.46 2jpeA5 LEU 11 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.85 2jpeA5 LEU 11 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.69 2jpeA5 PRO 12 HA 0.04 0.13 0.48 -0.51 4.44 4.58 2jpeA5 PRO 12 HB2 0.04 -0.10 0.21 -0.04 2.28 2.38 2jpeA5 PRO 12 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 2jpeA5 PRO 12 HG2 -0.02 0.05 -0.07 -0.04 2.03 1.95 2jpeA5 PRO 12 HG3 -0.01 0.05 0.04 -0.04 2.03 2.06 2jpeA5 PRO 12 HD2 0.00 0.12 0.08 -0.04 3.68 3.85 2jpeA5 PRO 12 HD3 0.00 0.13 0.14 -0.04 3.65 3.88 2jpeA5 LEU 13 H 0.11 0.06 0.19 -0.55 8.37 8.18 2jpeA5 LEU 13 HA 0.10 0.23 0.88 -0.75 4.35 4.80 2jpeA5 LEU 13 HB2 0.15 -0.05 -0.09 -0.04 1.64 1.61 2jpeA5 LEU 13 HB3 0.10 -0.01 -0.05 -0.04 1.64 1.65 2jpeA5 LEU 13 HG 0.13 0.32 0.01 -0.04 1.64 2.05 2jpeA5 LEU 13 HD13 0.09 0.01 0.01 -0.04 0.93 1.01 2jpeA5 LEU 13 HD23 0.25 0.01 0.01 -0.04 0.89 1.12 2jpeA5 PHE 14 H 0.17 0.10 0.20 -0.55 8.34 8.26 2jpeA5 PHE 14 HA 0.01 0.16 0.44 -0.75 4.62 4.47 2jpeA5 PHE 14 HB2 0.08 0.12 -0.11 -0.04 3.15 3.20 2jpeA5 PHE 14 HB3 0.12 -0.06 -0.21 -0.04 3.06 2.87 2jpeA5 PHE 14 HD2 -0.37 -0.01 -0.23 -0.04 7.28 6.62 2jpeA5 PHE 14 HE2 -0.76 -0.06 -0.18 -0.04 7.38 6.33 2jpeA5 PHE 14 HZ -0.26 -0.08 -0.08 -0.04 7.32 6.85 2jpeA5 ASP 15 H -1.73 0.26 0.05 -0.55 8.40 6.43 2jpeA5 ASP 15 HA -0.57 0.16 0.96 -0.75 4.63 4.43 2jpeA5 ASP 15 HB2 -0.34 -0.04 -0.15 -0.04 2.71 2.14 2jpeA5 ASP 15 HB3 -0.48 0.00 0.01 -0.04 2.70 2.19 2jpeA5 CYS 16 H -0.56 0.13 0.10 -0.55 8.50 7.62 2jpeA5 CYS 16 HA -0.17 0.08 0.50 -0.75 4.58 4.23 2jpeA5 CYS 16 HB2 -0.10 0.01 0.04 -0.04 2.97 2.88 2jpeA5 CYS 16 HB3 -0.48 -0.04 0.07 -0.04 2.97 2.48 2jpeA5 PRO 17 HA -0.32 0.19 0.46 -0.51 4.44 4.25 2jpeA5 PRO 17 HB2 -1.93 -0.33 0.21 -0.04 2.28 0.19 2jpeA5 PRO 17 HB3 -0.34 0.13 0.12 -0.04 2.02 1.88 2jpeA5 PRO 17 HG2 -2.63 -0.05 -0.04 -0.04 2.03 -0.73 2jpeA5 PRO 17 HG3 -1.33 0.09 0.02 -0.04 2.03 0.77 2jpeA5 PRO 17 HD2 -0.49 0.10 0.13 -0.04 3.68 3.38 2jpeA5 PRO 17 HD3 -0.20 0.22 0.23 -0.04 3.65 3.86 2jpeA5 THR 18 H -0.33 0.09 0.18 -0.55 8.28 7.68 2jpeA5 THR 18 HA -0.14 0.32 0.89 -0.75 4.39 4.71 2jpeA5 THR 18 HB -0.05 0.01 0.01 -0.04 4.32 4.25 2jpeA5 THR 18 HG23 0.11 -0.01 -0.07 -0.04 1.22 1.20 2jpeA5 TRP 19 H -0.86 -0.01 0.05 -0.55 7.97 6.60 2jpeA5 TRP 19 HA 0.25 0.23 0.72 -0.75 4.62 5.06 2jpeA5 TRP 19 HB2 -1.22 -0.14 0.12 -0.04 3.23 1.95 2jpeA5 TRP 19 HB3 -0.08 0.07 0.07 -0.04 3.23 3.25 2jpeA5 TRP 19 HD1 -0.10 0.02 0.04 -0.04 7.22 7.15 2jpeA5 TRP 19 HE1 -0.11 0.07 0.03 -0.04 10.20 10.15 2jpeA5 TRP 19 HE3 -0.93 -0.14 -0.28 -0.04 7.59 6.19 2jpeA5 TRP 19 HZ2 -0.12 0.07 -0.04 -0.04 7.44 7.30 2jpeA5 TRP 19 HZ3 -0.11 0.06 -0.37 -0.04 7.13 6.66 2jpeA5 TRP 19 HH2 -0.11 -0.02 -0.16 -0.04 7.19 6.86 2jpeA5 ALA 20 H -0.51 -0.00 -0.45 -0.55 8.40 6.89 2jpeA5 ALA 20 HA -0.14 0.27 0.51 -0.75 4.34 4.23 2jpeA5 ALA 20 HB3 -0.31 0.02 -0.04 -0.04 1.41 1.04 2jpeA5 GLY 21 H 0.09 0.33 0.01 -0.55 8.43 8.32 2jpeA5 GLY 21 HA2 -0.02 0.18 0.74 -0.51 4.01 4.40 2jpeA5 GLY 21 HA3 0.02 -0.05 0.29 -0.51 4.01 3.77 2jpeA5 LYS 22 H 0.11 0.21 0.05 -0.55 8.42 8.23 2jpeA5 LYS 22 HA -0.05 0.19 0.66 -0.75 4.32 4.36 2jpeA5 LYS 22 HB2 -0.03 0.04 -0.09 -0.04 1.87 1.75 2jpeA5 LYS 22 HB3 0.00 -0.09 -0.05 -0.04 1.79 1.61 2jpeA5 LYS 22 HG2 -0.08 0.26 -0.35 -0.04 1.46 1.25 2jpeA5 LYS 22 HG3 -0.04 -0.04 -0.10 -0.04 1.46 1.24 2jpeA5 LYS 22 HD2 0.01 -0.07 -0.06 -0.04 1.69 1.53 2jpeA5 LYS 22 HD3 -0.02 0.04 -0.30 -0.04 1.68 1.35 2jpeA5 LYS 22 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.88 2jpeA5 LYS 22 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.86 2jpeA5 PRO 23 HA -0.56 0.12 0.55 -0.51 4.44 4.04 2jpeA5 PRO 23 HB2 -0.63 0.00 0.03 -0.04 2.28 1.64 2jpeA5 PRO 23 HB3 -2.92 -0.02 0.07 -0.04 2.02 -0.89 2jpeA5 PRO 23 HG2 -0.36 -0.20 0.10 -0.04 2.03 1.53 2jpeA5 PRO 23 HG3 -0.56 -0.03 0.20 -0.04 2.03 1.60 2jpeA5 PRO 23 HD2 -0.21 0.05 -0.08 -0.04 3.68 3.40 2jpeA5 PRO 23 HD3 -0.19 0.02 0.00 -0.04 3.65 3.45 2jpeA5 PRO 24 HA -0.03 0.17 0.49 -0.51 4.44 4.56 2jpeA5 PRO 24 HB2 0.03 0.03 -0.08 -0.04 2.28 2.22 2jpeA5 PRO 24 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 2jpeA5 PRO 24 HG2 0.09 0.02 -0.01 -0.04 2.03 2.09 2jpeA5 PRO 24 HG3 0.11 0.06 0.06 -0.04 2.03 2.21 2jpeA5 PRO 24 HD2 0.01 0.04 0.16 -0.04 3.68 3.86 2jpeA5 PRO 24 HD3 0.16 0.18 0.24 -0.04 3.65 4.20 2jpeA5 PRO 25 HA -0.01 0.11 0.60 -0.51 4.44 4.63 2jpeA5 PRO 25 HB2 -0.00 0.00 0.26 -0.04 2.28 2.49 2jpeA5 PRO 25 HB3 -0.01 0.06 0.17 -0.04 2.02 2.19 2jpeA5 PRO 25 HG2 -0.00 0.01 0.13 -0.04 2.03 2.13 2jpeA5 PRO 25 HG3 -0.01 0.04 0.11 -0.04 2.03 2.13 2jpeA5 PRO 25 HD2 0.00 0.09 0.12 -0.04 3.68 3.85 2jpeA5 PRO 25 HD3 -0.01 0.15 0.20 -0.04 3.65 3.95 2jpeA5 GLY 26 H 0.02 0.41 0.20 -0.55 8.43 8.52 2jpeA5 GLY 26 HA2 0.04 0.08 0.47 -0.51 4.01 4.09 2jpeA5 GLY 26 HA3 0.04 0.10 0.31 -0.51 4.01 3.95 2jpeA5 LEU 27 H 0.06 0.15 0.28 -0.55 8.37 8.32 2jpeA5 LEU 27 HA 0.17 0.15 0.96 -0.75 4.35 4.88 2jpeA5 LEU 27 HB2 0.04 -0.07 -0.15 -0.04 1.64 1.42 2jpeA5 LEU 27 HB3 0.11 0.04 0.05 -0.04 1.64 1.79 2jpeA5 LEU 27 HG 0.06 -0.12 -0.44 -0.04 1.64 1.11 2jpeA5 LEU 27 HD13 -0.01 0.05 -0.05 -0.04 0.93 0.88 2jpeA5 LEU 27 HD23 0.16 0.02 -0.02 -0.04 0.89 1.02 2jpeA5 HIS 28 H 0.05 0.45 0.09 -0.55 8.41 8.45 2jpeA5 HIS 28 HA 0.08 -0.35 0.60 -0.75 4.63 4.20 2jpeA5 HIS 28 HB2 0.04 0.28 0.24 -0.04 3.26 3.78 2jpeA5 HIS 28 HB3 0.03 0.17 0.00 -0.04 3.20 3.36 2jpeA5 HIS 28 HD2 0.04 -0.20 -0.38 -0.04 6.97 6.38 2jpeA5 HIS 28 HE1 0.02 0.01 -0.08 -0.04 7.75 7.66 2jpeA5 LEU 29 H 0.15 0.12 -0.23 -0.55 8.37 7.86 2jpeA5 LEU 29 HA -0.01 0.14 0.66 -0.75 4.35 4.38 2jpeA5 LEU 29 HB2 0.22 -0.03 -0.18 -0.04 1.64 1.61 2jpeA5 LEU 29 HB3 0.21 -0.06 -0.15 -0.04 1.64 1.59 2jpeA5 LEU 29 HG 0.29 -0.01 -0.12 -0.04 1.64 1.76 2jpeA5 LEU 29 HD13 -0.07 0.04 -0.11 -0.04 0.93 0.75 2jpeA5 LEU 29 HD23 0.07 0.02 -0.13 -0.04 0.89 0.81 2jpeA5 ASP 30 H -0.03 0.25 0.13 -0.55 8.40 8.19 2jpeA5 ASP 30 HA -0.03 0.06 0.70 -0.75 4.63 4.61 2jpeA5 ASP 30 HB2 -0.01 0.03 0.06 -0.04 2.71 2.74 2jpeA5 ASP 30 HB3 0.00 0.04 0.21 -0.04 2.70 2.91 2jpeA5 VAL 31 H -0.03 0.65 0.32 -0.55 8.24 8.63 2jpeA5 VAL 31 HA 0.07 0.11 0.88 -0.75 4.13 4.43 2jpeA5 VAL 31 HB -0.04 -0.16 0.07 -0.04 2.12 1.95 2jpeA5 VAL 31 HG13 0.16 0.00 -0.04 -0.04 0.97 1.05 2jpeA5 VAL 31 HG23 -0.43 -0.00 -0.37 -0.04 0.95 0.11 2jpeA5 VAL 32 H 0.11 0.08 0.04 -0.55 8.24 7.92 2jpeA5 VAL 32 HA 0.03 0.19 0.94 -0.75 4.13 4.53 2jpeA5 VAL 32 HB 0.03 0.12 -0.08 -0.04 2.12 2.16 2jpeA5 VAL 32 HG13 0.02 -0.08 -0.44 -0.04 0.97 0.43 2jpeA5 VAL 32 HG23 0.04 0.12 -0.45 -0.04 0.95 0.62 2jpeA5 LYS 33 H 0.02 0.51 0.25 -0.55 8.42 8.64 2jpeA5 LYS 33 HA 0.01 0.07 0.54 -0.75 4.32 4.19 2jpeA5 LYS 33 HB2 0.01 0.05 0.11 -0.04 1.87 2.00 2jpeA5 LYS 33 HB3 0.02 -0.00 0.10 -0.04 1.79 1.86 2jpeA5 LYS 33 HG2 0.01 0.12 0.09 -0.04 1.46 1.64 2jpeA5 LYS 33 HG3 0.01 -0.15 -0.07 -0.04 1.46 1.21 2jpeA5 LYS 33 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.59 2jpeA5 LYS 33 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 2jpeA5 LYS 33 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 2jpeA5 LYS 33 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 2jpeA5 GLY 34 H 0.01 -0.08 -0.32 -0.55 8.43 7.49 2jpeA5 GLY 34 HA2 0.00 0.17 0.26 -0.51 4.01 3.94 2jpeA5 GLY 34 HA3 0.00 0.13 0.45 -0.51 4.01 4.08 2jpeA5 ASP 35 H 0.01 0.11 0.04 -0.55 8.40 8.01 2jpeA5 ASP 35 HA 0.01 0.28 0.84 -0.75 4.63 5.01 2jpeA5 ASP 35 HB2 0.00 -0.01 0.02 -0.04 2.71 2.69 2jpeA5 ASP 35 HB3 0.01 0.04 0.16 -0.04 2.70 2.86 2jpeA5 LYS 36 H 0.01 -0.07 0.05 -0.55 8.42 7.86 2jpeA5 LYS 36 HA 0.01 0.22 0.80 -0.75 4.32 4.59 2jpeA5 LYS 36 HB2 0.01 0.14 -0.02 -0.04 1.87 1.95 2jpeA5 LYS 36 HB3 0.01 -0.12 -0.03 -0.04 1.79 1.61 2jpeA5 LYS 36 HG2 0.01 -0.09 -0.42 -0.04 1.46 0.92 2jpeA5 LYS 36 HG3 0.01 0.11 -0.08 -0.04 1.46 1.45 2jpeA5 LYS 36 HD2 0.00 0.03 -0.02 -0.04 1.69 1.67 2jpeA5 LYS 36 HD3 0.00 -0.05 -0.05 -0.04 1.68 1.55 2jpeA5 LYS 36 HE2 0.00 -0.08 -0.08 -0.04 2.99 2.79 2jpeA5 LYS 36 HE3 0.00 0.11 -0.03 -0.04 2.99 3.03 2jpeA5 LEU 37 H 0.01 0.20 0.11 -0.55 8.37 8.14 2jpeA5 LEU 37 HA 0.02 0.10 0.66 -0.75 4.35 4.38 2jpeA5 LEU 37 HB2 0.02 -0.01 0.10 -0.04 1.64 1.70 2jpeA5 LEU 37 HB3 0.01 0.01 0.13 -0.04 1.64 1.75 2jpeA5 LEU 37 HG 0.02 -0.02 -0.03 -0.04 1.64 1.57 2jpeA5 LEU 37 HD13 0.00 0.00 -0.39 -0.04 0.93 0.50 2jpeA5 LEU 37 HD23 0.02 -0.03 0.06 -0.04 0.89 0.89 2jpeA5 ILE 38 H 0.01 0.46 0.30 -0.55 8.25 8.47 2jpeA5 ILE 38 HA 0.00 0.11 0.56 -0.75 4.18 4.10 2jpeA5 ILE 38 HB 0.01 -0.17 -0.00 -0.04 1.89 1.69 2jpeA5 ILE 38 HG12 0.02 -0.11 0.07 -0.04 1.49 1.43 2jpeA5 ILE 38 HG13 0.03 -0.01 -0.13 -0.04 1.21 1.06 2jpeA5 ILE 38 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.81 2jpeA5 ILE 38 HD13 0.01 0.03 -0.02 -0.04 0.88 0.86 2jpeA5 GLU 39 H -0.03 0.00 0.15 -0.55 8.60 8.18 2jpeA5 GLU 39 HA -0.03 0.31 0.89 -0.75 4.29 4.70 2jpeA5 GLU 39 HB2 -0.08 0.04 0.15 -0.04 2.09 2.16 2jpeA5 GLU 39 HB3 -0.05 0.01 -0.11 -0.04 1.99 1.80 2jpeA5 GLU 39 HG2 -0.10 -0.16 -0.15 -0.04 2.34 1.89 2jpeA5 GLU 39 HG3 -0.14 0.06 -0.28 -0.04 2.34 1.94 2jpeA5 LYS 40 H -0.07 0.29 0.19 -0.55 8.42 8.28 2jpeA5 LYS 40 HA -0.01 0.10 0.87 -0.75 4.32 4.51 2jpeA5 LYS 40 HB2 0.01 -0.02 -0.19 -0.04 1.87 1.63 2jpeA5 LYS 40 HB3 0.01 -0.01 -0.03 -0.04 1.79 1.73 2jpeA5 LYS 40 HG2 0.21 0.23 0.20 -0.04 1.46 2.05 2jpeA5 LYS 40 HG3 0.11 -0.02 0.19 -0.04 1.46 1.70 2jpeA5 LYS 40 HD2 0.07 -0.02 -0.05 -0.04 1.69 1.65 2jpeA5 LYS 40 HD3 0.28 -0.00 -0.03 -0.04 1.68 1.89 2jpeA5 LYS 40 HE2 0.05 -0.00 -0.06 -0.04 2.99 2.94 2jpeA5 LYS 40 HE3 0.02 -0.04 -0.06 -0.04 2.99 2.86 2jpeA5 LEU 41 H 0.04 0.78 0.10 -0.55 8.37 8.74 2jpeA5 LEU 41 HA -0.10 0.19 0.74 -0.75 4.35 4.43 2jpeA5 LEU 41 HB2 0.17 -0.06 -0.13 -0.04 1.64 1.58 2jpeA5 LEU 41 HB3 -0.58 0.04 0.09 -0.04 1.64 1.15 2jpeA5 LEU 41 HG -0.18 -0.17 -0.75 -0.04 1.64 0.50 2jpeA5 LEU 41 HD13 -0.27 -0.01 -0.20 -0.04 0.93 0.40 2jpeA5 LEU 41 HD23 -0.53 0.06 -0.12 -0.04 0.89 0.26 2jpeA5 ILE 42 H 0.16 0.23 0.18 -0.55 8.25 8.27 2jpeA5 ILE 42 HA 0.18 0.18 1.09 -0.75 4.18 4.88 2jpeA5 ILE 42 HB 0.11 0.02 0.09 -0.04 1.89 2.07 2jpeA5 ILE 42 HG12 0.04 0.06 -0.02 -0.04 1.49 1.53 2jpeA5 ILE 42 HG13 0.08 0.12 0.04 -0.04 1.21 1.40 2jpeA5 ILE 42 HG23 0.09 0.04 -0.11 -0.04 0.93 0.91 2jpeA5 ILE 42 HD13 0.04 0.04 -0.34 -0.04 0.88 0.57 2jpeA5 ILE 43 H 0.14 0.26 -0.01 -0.55 8.25 8.10 2jpeA5 ILE 43 HA 0.26 0.15 0.68 -0.75 4.18 4.51 2jpeA5 ILE 43 HB 0.14 0.05 0.03 -0.04 1.89 2.07 2jpeA5 ILE 43 HG12 0.12 0.02 -0.39 -0.04 1.49 1.20 2jpeA5 ILE 43 HG13 0.12 -0.08 -0.29 -0.04 1.21 0.93 2jpeA5 ILE 43 HG23 0.21 -0.00 -0.32 -0.04 0.93 0.78 2jpeA5 ILE 43 HD13 0.12 0.06 -0.19 -0.04 0.88 0.82 2jpeA5 ASP 44 H 0.06 0.07 -0.04 -0.55 8.40 7.94 2jpeA5 ASP 44 HA -0.15 0.31 0.81 -0.75 4.63 4.85 2jpeA5 ASP 44 HB2 -0.04 0.23 0.14 -0.04 2.71 2.99 2jpeA5 ASP 44 HB3 -0.00 -0.17 0.19 -0.04 2.70 2.67 2jpeA5 GLU 45 H -0.11 0.02 -0.42 -0.55 8.60 7.54 2jpeA5 GLU 45 HA -0.07 0.26 0.83 -0.75 4.29 4.56 2jpeA5 GLU 45 HB2 -0.02 -0.04 -0.08 -0.04 2.09 1.91 2jpeA5 GLU 45 HB3 -0.02 0.05 0.01 -0.04 1.99 1.99 2jpeA5 GLU 45 HG2 0.02 0.19 -0.43 -0.04 2.34 2.08 2jpeA5 GLU 45 HG3 0.07 -0.25 -0.47 -0.04 2.34 1.64 2jpeA5 LYS 46 H -0.32 -0.07 -0.00 -0.55 8.42 7.47 2jpeA5 LYS 46 HA -0.23 0.32 0.91 -0.75 4.32 4.57 2jpeA5 LYS 46 HB2 -0.58 -0.16 0.19 -0.04 1.87 1.29 2jpeA5 LYS 46 HB3 -0.45 0.10 0.01 -0.04 1.79 1.40 2jpeA5 LYS 46 HG2 -2.19 0.08 -0.08 -0.04 1.46 -0.77 2jpeA5 LYS 46 HG3 -1.06 -0.08 -0.04 -0.04 1.46 0.23 2jpeA5 LYS 46 HD2 -0.62 -0.08 -0.54 -0.04 1.69 0.40 2jpeA5 LYS 46 HD3 -1.61 -0.05 -0.40 -0.04 1.68 -0.43 2jpeA5 LYS 46 HE2 -0.32 -0.08 -0.12 -0.04 2.99 2.43 2jpeA5 LYS 46 HE3 -0.30 0.10 -0.16 -0.04 2.99 2.58 2jpeA5 LYS 47 H -0.23 0.13 0.20 -0.55 8.42 7.96 2jpeA5 LYS 47 HA -0.02 0.23 0.92 -0.75 4.32 4.69 2jpeA5 LYS 47 HB2 0.05 -0.09 -0.01 -0.04 1.87 1.78 2jpeA5 LYS 47 HB3 -0.03 0.15 0.06 -0.04 1.79 1.93 2jpeA5 LYS 47 HG2 0.04 -0.13 -0.23 -0.04 1.46 1.09 2jpeA5 LYS 47 HG3 -0.01 0.06 -0.15 -0.04 1.46 1.32 2jpeA5 LYS 47 HD2 0.07 -0.10 0.02 -0.04 1.69 1.65 2jpeA5 LYS 47 HD3 0.23 -0.02 -0.06 -0.04 1.68 1.79 2jpeA5 LYS 47 HE2 -0.00 0.12 -0.01 -0.04 2.99 3.06 2jpeA5 LYS 47 HE3 -0.06 -0.07 0.08 -0.04 2.99 2.90 2jpeA5 TYR 48 H -0.37 0.06 0.07 -0.55 8.29 7.49 2jpeA5 TYR 48 HA -0.15 0.10 0.57 -0.75 4.56 4.33 2jpeA5 TYR 48 HB2 -0.14 0.11 0.17 -0.04 3.06 3.16 2jpeA5 TYR 48 HB3 -0.08 -0.05 -0.36 -0.04 2.98 2.45 2jpeA5 TYR 48 HD2 -0.46 0.13 -0.20 -0.04 7.15 6.59 2jpeA5 TYR 48 HE2 0.01 0.01 -0.10 -0.04 6.85 6.73 2jpeA5 TYR 49 H -0.03 0.24 0.09 -0.55 8.29 8.05 2jpeA5 TYR 49 HA -0.46 0.25 0.95 -0.75 4.56 4.55 2jpeA5 TYR 49 HB2 -0.27 -0.03 0.04 -0.04 3.06 2.76 2jpeA5 TYR 49 HB3 -0.54 0.03 0.20 -0.04 2.98 2.62 2jpeA5 TYR 49 HD2 -0.37 0.01 0.06 -0.04 7.15 6.80 2jpeA5 TYR 49 HE2 -0.18 0.06 -0.01 -0.04 6.85 6.68 2jpeA5 LEU 50 H -0.23 0.09 0.28 -0.55 8.37 7.97 2jpeA5 LEU 50 HA 0.05 0.27 1.09 -0.75 4.35 5.01 2jpeA5 LEU 50 HB2 -0.02 -0.35 0.22 -0.04 1.64 1.45 2jpeA5 LEU 50 HB3 0.08 0.02 0.18 -0.04 1.64 1.88 2jpeA5 LEU 50 HG 0.05 0.16 -0.19 -0.04 1.64 1.61 2jpeA5 LEU 50 HD13 0.11 0.01 -0.11 -0.04 0.93 0.89 2jpeA5 LEU 50 HD23 0.17 0.06 -0.21 -0.04 0.89 0.87 2jpeA5 PHE 51 H 0.23 0.50 0.22 -0.55 8.34 8.74 2jpeA5 PHE 51 HA 0.12 -0.04 0.43 -0.75 4.62 4.38 2jpeA5 PHE 51 HB2 0.30 0.03 -0.47 -0.04 3.15 2.97 2jpeA5 PHE 51 HB3 0.36 -0.06 -0.10 -0.04 3.06 3.22 2jpeA5 PHE 51 HD2 0.09 -0.09 -0.28 -0.04 7.28 6.97 2jpeA5 PHE 51 HE2 -0.09 0.00 -0.13 -0.04 7.38 7.12 2jpeA5 PHE 51 HZ 0.06 -0.01 -0.12 -0.04 7.32 7.21 2jpeA5 GLY 52 H 0.18 0.14 -0.16 -0.55 8.43 8.04 2jpeA5 GLY 52 HA2 0.30 -0.04 0.64 -0.51 4.01 4.40 2jpeA5 GLY 52 HA3 0.21 0.37 0.34 -0.51 4.01 4.41 2jpeA5 ARG 53 H 0.11 0.33 0.26 -0.55 8.46 8.61 2jpeA5 ARG 53 HA 0.08 -0.08 0.68 -0.75 4.34 4.27 2jpeA5 ARG 53 HB2 0.07 0.09 -0.14 -0.04 1.90 1.88 2jpeA5 ARG 53 HB3 0.08 -0.00 0.04 -0.04 1.80 1.88 2jpeA5 ARG 53 HG2 0.15 0.07 -0.96 -0.04 1.67 0.89 2jpeA5 ARG 53 HG3 0.13 -0.02 -0.93 -0.04 1.67 0.80 2jpeA5 ARG 53 HD2 0.11 0.09 -0.32 -0.04 3.22 3.05 2jpeA5 ARG 53 HD3 0.14 0.10 -0.97 -0.04 3.22 2.45 2jpeA5 ASN 54 H 0.08 0.04 0.27 -0.55 8.53 8.37 2jpeA5 ASN 54 HA 0.04 0.23 0.68 -0.75 4.76 4.95 2jpeA5 ASN 54 HB2 0.06 -0.08 0.25 -0.04 2.88 3.07 2jpeA5 ASN 54 HB3 0.05 -0.05 0.13 -0.04 2.79 2.89 2jpeA5 ASN 54 HD21 0.03 -0.23 0.07 -0.04 7.03 6.87 2jpeA5 ASN 54 HD22 0.03 0.07 0.03 -0.04 7.74 7.83 2jpeA5 PRO 55 HA 0.02 0.23 0.38 -0.51 4.44 4.56 2jpeA5 PRO 55 HB2 0.00 0.05 -0.03 -0.04 2.28 2.25 2jpeA5 PRO 55 HB3 -0.00 0.07 -0.07 -0.04 2.02 1.97 2jpeA5 PRO 55 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 2jpeA5 PRO 55 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 2jpeA5 PRO 55 HD2 0.02 -0.00 0.29 -0.04 3.68 3.94 2jpeA5 PRO 55 HD3 0.02 0.50 0.49 -0.04 3.65 4.62 2jpeA5 ASP 56 H 0.02 0.05 -0.15 -0.55 8.40 7.78 2jpeA5 ASP 56 HA 0.02 0.10 0.32 -0.75 4.63 4.31 2jpeA5 ASP 56 HB2 0.02 -0.02 0.08 -0.04 2.71 2.75 2jpeA5 ASP 56 HB3 0.03 -0.03 -0.03 -0.04 2.70 2.63 2jpeA5 LEU 57 H 0.04 -0.01 -0.80 -0.55 8.37 7.05 2jpeA5 LEU 57 HA 0.06 0.20 0.87 -0.75 4.35 4.73 2jpeA5 LEU 57 HB2 0.07 -0.01 -0.07 -0.04 1.64 1.60 2jpeA5 LEU 57 HB3 0.07 0.02 -0.02 -0.04 1.64 1.67 2jpeA5 LEU 57 HG 0.05 -0.14 -0.16 -0.04 1.64 1.35 2jpeA5 LEU 57 HD13 0.06 -0.00 -0.06 -0.04 0.93 0.88 2jpeA5 LEU 57 HD23 0.04 0.05 -0.30 -0.04 0.89 0.64 2jpeA5 CYS 58 H 0.05 0.47 0.23 -0.55 8.50 8.71 2jpeA5 CYS 58 HA 0.04 0.11 0.68 -0.75 4.58 4.65 2jpeA5 CYS 58 HB2 0.04 0.17 -0.04 -0.04 2.97 3.09 2jpeA5 CYS 58 HB3 -0.00 -0.31 -0.03 -0.04 2.97 2.59 2jpeA5 ASP 59 H -0.12 -0.12 0.17 -0.55 8.40 7.78 2jpeA5 ASP 59 HA -0.04 0.31 0.77 -0.75 4.63 4.92 2jpeA5 ASP 59 HB2 -0.25 -0.22 0.21 -0.04 2.71 2.41 2jpeA5 ASP 59 HB3 -0.62 0.01 -0.02 -0.04 2.70 2.03 2jpeA5 PHE 60 H -0.19 -0.11 -0.03 -0.55 8.34 7.46 2jpeA5 PHE 60 HA -0.29 0.30 0.81 -0.75 4.62 4.69 2jpeA5 PHE 60 HB2 -0.93 0.11 0.05 -0.04 3.15 2.34 2jpeA5 PHE 60 HB3 -0.54 -0.10 0.04 -0.04 3.06 2.42 2jpeA5 PHE 60 HD2 -0.72 0.06 -0.38 -0.04 7.28 6.20 2jpeA5 PHE 60 HE2 -0.33 -0.01 -0.07 -0.04 7.38 6.94 2jpeA5 PHE 60 HZ -0.25 0.10 0.07 -0.04 7.32 7.20 2jpeA5 THR 61 H -0.09 0.27 0.00 -0.55 8.28 7.91 2jpeA5 THR 61 HA 0.06 -0.07 0.35 -0.75 4.39 3.97 2jpeA5 THR 61 HB 0.01 -0.03 -0.02 -0.04 4.32 4.24 2jpeA5 THR 61 HG23 0.00 0.01 -0.27 -0.04 1.22 0.93 2jpeA5 ILE 62 H 0.13 0.60 0.05 -0.55 8.25 8.48 2jpeA5 ILE 62 HA 0.14 0.07 0.44 -0.75 4.18 4.07 2jpeA5 ILE 62 HB 0.13 0.09 0.12 -0.04 1.89 2.18 2jpeA5 ILE 62 HG12 0.19 -0.00 -0.10 -0.04 1.49 1.54 2jpeA5 ILE 62 HG13 0.23 -0.07 0.01 -0.04 1.21 1.35 2jpeA5 ILE 62 HG23 -0.08 -0.02 -0.03 -0.04 0.93 0.76 2jpeA5 ILE 62 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.75 2jpeA5 ASP 63 H 0.09 0.04 -0.07 -0.55 8.40 7.91 2jpeA5 ASP 63 HA 0.06 0.03 0.32 -0.75 4.63 4.29 2jpeA5 ASP 63 HB2 0.02 0.00 -0.13 -0.04 2.71 2.56 2jpeA5 ASP 63 HB3 0.05 0.25 0.03 -0.04 2.70 2.99 2jpeA5 HIS 64 H 0.15 0.11 0.00 -0.55 8.41 8.12 2jpeA5 HIS 64 HA 0.03 0.27 0.67 -0.75 4.63 4.85 2jpeA5 HIS 64 HB2 0.05 0.06 -0.36 -0.04 3.26 2.96 2jpeA5 HIS 64 HB3 0.08 -0.25 0.01 -0.04 3.20 3.00 2jpeA5 HIS 64 HD2 0.06 -0.37 0.07 -0.04 6.97 6.68 2jpeA5 HIS 64 HE1 -0.01 0.05 0.05 -0.04 7.75 7.81 2jpeA5 GLN 65 H 0.00 -0.06 0.17 -0.55 8.47 8.04 2jpeA5 GLN 65 HA 0.05 0.28 0.98 -0.75 4.36 4.91 2jpeA5 GLN 65 HB2 -0.00 0.07 0.06 -0.04 2.15 2.23 2jpeA5 GLN 65 HB3 -0.10 0.00 -0.06 -0.04 2.02 1.81 2jpeA5 GLN 65 HG2 -0.01 -0.17 0.08 -0.04 2.40 2.26 2jpeA5 GLN 65 HG3 0.06 0.08 -0.32 -0.04 2.39 2.17 2jpeA5 GLN 65 HE21 0.02 0.02 -0.05 -0.04 6.97 6.91 2jpeA5 GLN 65 HE22 0.00 0.02 -0.02 -0.04 7.69 7.64 2jpeA5 SER 66 H 0.35 -0.11 0.17 -0.55 8.46 8.33 2jpeA5 SER 66 HA 0.18 0.22 0.59 -0.75 4.49 4.74 2jpeA5 SER 66 HB2 0.34 -0.07 0.17 -0.04 3.95 4.35 2jpeA5 SER 66 HB3 0.61 -0.07 0.02 -0.04 3.93 4.45 2jpeA5 CYS 67 H 0.31 -0.15 -0.07 -0.55 8.50 8.05 2jpeA5 CYS 67 HA 0.44 -0.04 0.33 -0.75 4.58 4.56 2jpeA5 CYS 67 HB2 0.31 0.02 0.08 -0.04 2.97 3.34 2jpeA5 CYS 67 HB3 0.24 -0.08 0.07 -0.04 2.97 3.15 2jpeA5 SER 68 H 0.28 0.08 0.20 -0.55 8.46 8.47 2jpeA5 SER 68 HA 0.10 0.34 0.85 -0.75 4.49 5.03 2jpeA5 SER 68 HB2 0.04 0.06 -0.06 -0.04 3.95 3.95 2jpeA5 SER 68 HB3 0.07 0.00 -0.13 -0.04 3.93 3.83 2jpeA5 ARG 69 H 0.08 0.30 0.12 -0.55 8.46 8.41 2jpeA5 ARG 69 HA 0.09 -0.25 0.45 -0.75 4.34 3.88 2jpeA5 ARG 69 HB2 0.07 0.07 0.14 -0.04 1.90 2.14 2jpeA5 ARG 69 HB3 0.07 0.07 0.03 -0.04 1.80 1.94 2jpeA5 ARG 69 HG2 0.05 0.08 0.07 -0.04 1.67 1.83 2jpeA5 ARG 69 HG3 0.06 -0.10 0.13 -0.04 1.67 1.72 2jpeA5 ARG 69 HD2 0.05 -0.02 0.10 -0.04 3.22 3.31 2jpeA5 ARG 69 HD3 0.05 0.06 0.08 -0.04 3.22 3.37 2jpeA5 VAL 70 H 0.11 0.16 -0.38 -0.55 8.24 7.58 2jpeA5 VAL 70 HA 0.18 0.07 0.83 -0.75 4.13 4.45 2jpeA5 VAL 70 HB 0.12 0.12 0.15 -0.04 2.12 2.46 2jpeA5 VAL 70 HG13 0.17 -0.01 -0.03 -0.04 0.97 1.05 2jpeA5 VAL 70 HG23 0.10 -0.00 -0.17 -0.04 0.95 0.83 2jpeA5 HIS 71 H 0.31 0.20 0.18 -0.55 8.41 8.55 2jpeA5 HIS 71 HA 0.14 -0.02 0.44 -0.75 4.63 4.43 2jpeA5 HIS 71 HB2 0.22 -0.31 0.30 -0.04 3.26 3.43 2jpeA5 HIS 71 HB3 0.37 0.24 0.20 -0.04 3.20 3.96 2jpeA5 HIS 71 HD2 0.04 0.10 -0.51 -0.04 6.97 6.56 2jpeA5 HIS 71 HE1 0.22 -0.25 0.13 -0.04 7.75 7.81 2jpeA5 ALA 72 H 0.45 0.77 0.17 -0.55 8.40 9.24 2jpeA5 ALA 72 HA 0.21 0.04 0.62 -0.75 4.34 4.45 2jpeA5 ALA 72 HB3 0.20 0.00 -0.11 -0.04 1.41 1.45 2jpeA5 ALA 73 H 0.22 0.57 0.26 -0.55 8.40 8.90 2jpeA5 ALA 73 HA 0.21 -0.09 0.70 -0.75 4.34 4.41 2jpeA5 ALA 73 HB3 -0.12 0.08 0.06 -0.04 1.41 1.39 2jpeA5 LEU 74 H 0.14 0.11 -0.13 -0.55 8.37 7.94 2jpeA5 LEU 74 HA 0.25 0.36 1.01 -0.75 4.35 5.22 2jpeA5 LEU 74 HB2 0.37 -0.01 -0.06 -0.04 1.64 1.90 2jpeA5 LEU 74 HB3 0.25 -0.12 -0.00 -0.04 1.64 1.73 2jpeA5 LEU 74 HG 0.26 0.11 0.10 -0.04 1.64 2.08 2jpeA5 LEU 74 HD13 0.26 0.00 -0.12 -0.04 0.93 1.03 2jpeA5 LEU 74 HD23 0.20 -0.08 -0.39 -0.04 0.89 0.59 2jpeA5 VAL 75 H 0.33 0.47 0.32 -0.55 8.24 8.81 2jpeA5 VAL 75 HA 0.14 0.20 0.82 -0.75 4.13 4.54 2jpeA5 VAL 75 HB 0.45 -0.10 -0.06 -0.04 2.12 2.37 2jpeA5 VAL 75 HG13 -0.65 0.01 -0.15 -0.04 0.97 0.14 2jpeA5 VAL 75 HG23 0.18 0.02 -0.26 -0.04 0.95 0.86 2jpeA5 TYR 76 H 0.24 0.75 0.20 -0.55 8.29 8.92 2jpeA5 TYR 76 HA 0.29 0.12 1.01 -0.75 4.56 5.23 2jpeA5 TYR 76 HB2 0.08 -0.07 0.04 -0.04 3.06 3.07 2jpeA5 TYR 76 HB3 0.05 -0.05 0.24 -0.04 2.98 3.17 2jpeA5 TYR 76 HD2 0.08 -0.18 -0.21 -0.04 7.15 6.80 2jpeA5 TYR 76 HE2 0.07 -0.00 -0.17 -0.04 6.85 6.70 2jpeA5 HIS 77 H 0.34 0.38 0.14 -0.55 8.41 8.73 2jpeA5 HIS 77 HA 0.49 0.12 0.31 -0.75 4.63 4.79 2jpeA5 HIS 77 HB2 0.56 0.10 -0.08 -0.04 3.26 3.80 2jpeA5 HIS 77 HB3 0.15 -0.29 -0.03 -0.04 3.20 2.98 2jpeA5 HIS 77 HD2 0.21 -0.42 0.14 -0.04 6.97 6.85 2jpeA5 HIS 77 HE1 -0.92 0.04 -0.03 -0.04 7.75 6.80 2jpeA5 LYS 78 H 0.05 0.27 0.35 -0.55 8.42 8.53 2jpeA5 LYS 78 HA 0.02 0.26 0.98 -0.75 4.32 4.83 2jpeA5 LYS 78 HB2 -0.09 0.01 0.02 -0.04 1.87 1.76 2jpeA5 LYS 78 HB3 -0.06 -0.02 -0.18 -0.04 1.79 1.50 2jpeA5 LYS 78 HG2 -0.73 -0.12 0.19 -0.04 1.46 0.76 2jpeA5 LYS 78 HG3 -0.90 -0.02 -0.15 -0.04 1.46 0.35 2jpeA5 LYS 78 HD2 -0.16 0.12 -0.99 -0.04 1.69 0.63 2jpeA5 LYS 78 HD3 -0.27 0.02 -0.11 -0.04 1.68 1.28 2jpeA5 LYS 78 HE2 -0.10 -0.04 -0.06 -0.04 2.99 2.74 2jpeA5 LYS 78 HE3 -0.11 -0.10 -0.08 -0.04 2.99 2.66 2jpeA5 HIS 79 H 0.13 0.10 0.23 -0.55 8.41 8.32 2jpeA5 HIS 79 HA 0.12 0.20 0.51 -0.75 4.63 4.70 2jpeA5 HIS 79 HB2 0.26 -0.02 0.04 -0.04 3.26 3.50 2jpeA5 HIS 79 HB3 0.12 0.06 0.14 -0.04 3.20 3.47 2jpeA5 HIS 79 HD2 0.19 -0.09 0.17 -0.04 6.97 7.19 2jpeA5 HIS 79 HE1 0.06 0.04 0.01 -0.04 7.75 7.82 2jpeA5 LEU 80 H 0.35 -0.24 -0.49 -0.55 8.37 7.45 2jpeA5 LEU 80 HA 0.01 0.29 0.85 -0.75 4.35 4.74 2jpeA5 LEU 80 HB2 -0.13 -0.14 -0.06 -0.04 1.64 1.27 2jpeA5 LEU 80 HB3 -0.10 0.06 -0.04 -0.04 1.64 1.52 2jpeA5 LEU 80 HG -0.75 -0.12 -0.22 -0.04 1.64 0.52 2jpeA5 LEU 80 HD13 -0.31 0.00 -0.06 -0.04 0.93 0.52 2jpeA5 LEU 80 HD23 -0.08 0.05 -0.12 -0.04 0.89 0.71 2jpeA5 LYS 81 H 0.06 -0.21 -0.53 -0.55 8.42 7.19 2jpeA5 LYS 81 HA -0.16 0.20 0.25 -0.75 4.32 3.85 2jpeA5 LYS 81 HB2 0.02 0.24 -0.04 -0.04 1.87 2.05 2jpeA5 LYS 81 HB3 0.06 -0.03 0.19 -0.04 1.79 1.97 2jpeA5 LYS 81 HG2 0.07 -0.04 -0.04 -0.04 1.46 1.41 2jpeA5 LYS 81 HG3 0.06 0.07 0.02 -0.04 1.46 1.56 2jpeA5 LYS 81 HD2 0.06 0.08 -0.12 -0.04 1.69 1.67 2jpeA5 LYS 81 HD3 0.06 -0.34 -0.91 -0.04 1.68 0.44 2jpeA5 LYS 81 HE2 0.04 0.02 -0.23 -0.04 2.99 2.78 2jpeA5 LYS 81 HE3 0.04 0.02 -0.17 -0.04 2.99 2.84 2jpeA5 ARG 82 H -0.08 -0.14 -0.17 -0.55 8.46 7.52 2jpeA5 ARG 82 HA -0.07 0.31 0.90 -0.75 4.34 4.73 2jpeA5 ARG 82 HB2 -0.11 -0.02 0.14 -0.04 1.90 1.86 2jpeA5 ARG 82 HB3 -0.07 0.10 0.00 -0.04 1.80 1.79 2jpeA5 ARG 82 HG2 -0.04 0.26 -0.61 -0.04 1.67 1.23 2jpeA5 ARG 82 HG3 0.06 -0.19 -0.19 -0.04 1.67 1.30 2jpeA5 ARG 82 HD2 -0.12 -0.07 -0.07 -0.04 3.22 2.93 2jpeA5 ARG 82 HD3 -0.19 -0.01 -0.07 -0.04 3.22 2.91 2jpeA5 VAL 83 H -0.02 0.37 0.27 -0.55 8.24 8.31 2jpeA5 VAL 83 HA 0.30 0.21 1.11 -0.75 4.13 4.99 2jpeA5 VAL 83 HB 0.10 0.12 0.07 -0.04 2.12 2.37 2jpeA5 VAL 83 HG13 0.22 -0.02 -0.09 -0.04 0.97 1.04 2jpeA5 VAL 83 HG23 0.31 0.00 -0.23 -0.04 0.95 0.99 2jpeA5 PHE 84 H 0.40 0.22 0.30 -0.55 8.34 8.71 2jpeA5 PHE 84 HA 0.13 0.34 0.55 -0.75 4.62 4.88 2jpeA5 PHE 84 HB2 0.57 0.17 -0.02 -0.04 3.15 3.82 2jpeA5 PHE 84 HB3 0.39 -0.07 -0.21 -0.04 3.06 3.14 2jpeA5 PHE 84 HD2 0.18 -0.08 -0.51 -0.04 7.28 6.83 2jpeA5 PHE 84 HE2 -0.20 -0.00 -0.12 -0.04 7.38 7.01 2jpeA5 PHE 84 HZ -0.38 0.04 -0.05 -0.04 7.32 6.89 2jpeA5 LEU 85 H 0.19 0.51 0.14 -0.55 8.37 8.67 2jpeA5 LEU 85 HA 0.21 0.20 0.99 -0.75 4.35 5.00 2jpeA5 LEU 85 HB2 0.11 -0.01 -0.16 -0.04 1.64 1.54 2jpeA5 LEU 85 HB3 0.03 0.10 0.08 -0.04 1.64 1.81 2jpeA5 LEU 85 HG -0.16 -0.03 -0.24 -0.04 1.64 1.17 2jpeA5 LEU 85 HD13 0.06 0.00 -0.37 -0.04 0.93 0.58 2jpeA5 LEU 85 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 2jpeA5 ILE 86 H 0.24 0.79 0.21 -0.55 8.25 8.94 2jpeA5 ILE 86 HA 0.17 0.17 0.67 -0.75 4.18 4.43 2jpeA5 ILE 86 HB 0.30 -0.05 0.08 -0.04 1.89 2.19 2jpeA5 ILE 86 HG12 0.40 -0.19 -0.27 -0.04 1.49 1.40 2jpeA5 ILE 86 HG13 0.37 0.14 -0.12 -0.04 1.21 1.56 2jpeA5 ILE 86 HG23 0.22 -0.01 -0.18 -0.04 0.93 0.91 2jpeA5 ILE 86 HD13 0.43 0.01 -0.07 -0.04 0.88 1.21 2jpeA5 ASP 87 H 0.04 0.39 0.06 -0.55 8.40 8.33 2jpeA5 ASP 87 HA -0.01 0.00 0.42 -0.75 4.63 4.29 2jpeA5 ASP 87 HB2 -0.07 -0.01 -0.00 -0.04 2.71 2.59 2jpeA5 ASP 87 HB3 -0.03 0.31 0.10 -0.04 2.70 3.04 2jpeA5 LEU 88 H 0.08 0.19 0.37 -0.55 8.37 8.46 2jpeA5 LEU 88 HA -0.11 0.06 0.37 -0.75 4.35 3.91 2jpeA5 LEU 88 HB2 0.09 0.21 0.02 -0.04 1.64 1.92 2jpeA5 LEU 88 HB3 0.04 0.02 0.03 -0.04 1.64 1.69 2jpeA5 LEU 88 HG 0.19 -0.11 0.04 -0.04 1.64 1.73 2jpeA5 LEU 88 HD13 0.26 -0.03 -0.05 -0.04 0.93 1.07 2jpeA5 LEU 88 HD23 0.17 -0.03 -0.19 -0.04 0.89 0.79 2jpeA5 ASN 89 H -0.24 0.41 0.14 -0.55 8.53 8.29 2jpeA5 ASN 89 HA -0.11 0.02 0.33 -0.75 4.76 4.24 2jpeA5 ASN 89 HB2 -0.07 -0.01 0.18 -0.04 2.88 2.93 2jpeA5 ASN 89 HB3 -0.11 0.03 0.11 -0.04 2.79 2.77 2jpeA5 ASN 89 HD21 -0.02 -0.04 -0.16 -0.04 7.03 6.77 2jpeA5 ASN 89 HD22 -0.04 -0.05 -0.05 -0.04 7.74 7.56 2jpeA5 SER 90 H -0.11 -0.08 -0.55 -0.55 8.46 7.17 2jpeA5 SER 90 HA -0.27 0.14 0.36 -0.75 4.49 3.97 2jpeA5 SER 90 HB2 -0.39 0.19 -0.02 -0.04 3.95 3.69 2jpeA5 SER 90 HB3 -0.14 -0.06 -0.12 -0.04 3.93 3.57 2jpeA5 THR 91 H -0.24 0.04 0.15 -0.55 8.28 7.68 2jpeA5 THR 91 HA -0.18 0.13 0.36 -0.75 4.39 3.95 2jpeA5 THR 91 HB -0.16 0.08 0.14 -0.04 4.32 4.34 2jpeA5 THR 91 HG23 0.00 -0.11 0.01 -0.04 1.22 1.07 2jpeA5 HIS 92 H -0.01 -0.23 -0.34 -0.55 8.41 7.29 2jpeA5 HIS 92 HA 0.01 0.27 0.94 -0.75 4.63 5.08 2jpeA5 HIS 92 HB2 0.04 -0.08 0.12 -0.04 3.26 3.30 2jpeA5 HIS 92 HB3 0.02 0.09 0.00 -0.04 3.20 3.27 2jpeA5 HIS 92 HD2 0.08 -0.31 0.03 -0.04 6.97 6.72 2jpeA5 HIS 92 HE1 0.04 0.03 -0.05 -0.04 7.75 7.73 2jpeA5 GLY 93 H 0.19 -0.03 0.14 -0.55 8.43 8.18 2jpeA5 GLY 93 HA2 0.03 0.04 0.28 -0.51 4.01 3.86 2jpeA5 GLY 93 HA3 0.14 0.22 0.46 -0.51 4.01 4.32 2jpeA5 THR 94 H 0.02 0.32 0.17 -0.55 8.28 8.24 2jpeA5 THR 94 HA -0.00 0.15 0.95 -0.75 4.39 4.73 2jpeA5 THR 94 HB -0.17 0.06 -0.03 -0.04 4.32 4.14 2jpeA5 THR 94 HG23 -0.75 0.01 -0.12 -0.04 1.22 0.31 2jpeA5 PHE 95 H 0.10 0.25 0.05 -0.55 8.34 8.18 2jpeA5 PHE 95 HA -0.07 0.16 1.03 -0.75 4.62 4.98 2jpeA5 PHE 95 HB2 -0.05 0.36 0.11 -0.04 3.15 3.53 2jpeA5 PHE 95 HB3 -0.05 -0.18 -0.01 -0.04 3.06 2.78 2jpeA5 PHE 95 HD2 -0.03 -0.16 -0.66 -0.04 7.28 6.39 2jpeA5 PHE 95 HE2 -0.01 0.00 -0.23 -0.04 7.38 7.10 2jpeA5 PHE 95 HZ -0.00 -0.01 -0.11 -0.04 7.32 7.15 2jpeA5 LEU 96 H -0.02 0.49 0.18 -0.55 8.37 8.47 2jpeA5 LEU 96 HA 0.01 0.15 1.08 -0.75 4.35 4.84 2jpeA5 LEU 96 HB2 -0.07 0.03 -0.05 -0.04 1.64 1.51 2jpeA5 LEU 96 HB3 -0.11 -0.07 0.15 -0.04 1.64 1.57 2jpeA5 LEU 96 HG -0.06 -0.05 0.22 -0.04 1.64 1.71 2jpeA5 LEU 96 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.87 2jpeA5 LEU 96 HD23 -0.10 0.05 0.05 -0.04 0.89 0.84 2jpeA5 GLY 97 H 0.09 -0.02 -0.22 -0.55 8.43 7.74 2jpeA5 GLY 97 HA2 0.06 0.01 0.19 -0.51 4.01 3.76 2jpeA5 GLY 97 HA3 0.07 0.18 0.71 -0.51 4.01 4.47 2jpeA5 HIS 98 H -0.02 0.28 -0.18 -0.55 8.41 7.95 2jpeA5 HIS 98 HA 0.13 0.21 0.72 -0.75 4.63 4.94 2jpeA5 HIS 98 HB2 0.05 0.01 0.13 -0.04 3.26 3.41 2jpeA5 HIS 98 HB3 0.04 0.01 -0.18 -0.04 3.20 3.03 2jpeA5 HIS 98 HD2 0.02 0.02 -0.02 -0.04 6.97 6.95 2jpeA5 HIS 98 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 2jpeA5 ILE 99 H -0.03 -0.03 -0.11 -0.55 8.25 7.53 2jpeA5 ILE 99 HA -0.18 0.26 0.97 -0.75 4.18 4.47 2jpeA5 ILE 99 HB -0.23 -0.05 0.05 -0.04 1.89 1.63 2jpeA5 ILE 99 HG12 -0.59 0.10 -0.14 -0.04 1.49 0.82 2jpeA5 ILE 99 HG13 -0.77 -0.15 -0.23 -0.04 1.21 0.02 2jpeA5 ILE 99 HG23 -0.20 0.05 0.03 -0.04 0.93 0.76 2jpeA5 ILE 99 HD13 -0.22 0.01 0.00 -0.04 0.88 0.64 2jpeA5 ARG 100 H -0.41 0.19 0.17 -0.55 8.46 7.86 2jpeA5 ARG 100 HA -2.11 0.22 1.03 -0.75 4.34 2.73 2jpeA5 ARG 100 HB2 -0.82 0.08 0.03 -0.04 1.90 1.15 2jpeA5 ARG 100 HB3 -0.83 -0.01 -0.01 -0.04 1.80 0.91 2jpeA5 ARG 100 HG2 -0.16 -0.00 0.00 -0.04 1.67 1.47 2jpeA5 ARG 100 HG3 -0.28 -0.07 0.13 -0.04 1.67 1.41 2jpeA5 ARG 100 HD2 -0.11 -0.05 -0.16 -0.04 3.22 2.86 2jpeA5 ARG 100 HD3 -0.21 -0.01 -0.85 -0.04 3.22 2.11 2jpeA5 LEU 101 H -0.43 0.77 0.41 -0.55 8.37 8.57 2jpeA5 LEU 101 HA -0.15 0.14 0.96 -0.75 4.35 4.54 2jpeA5 LEU 101 HB2 -0.10 -0.08 0.00 -0.04 1.64 1.42 2jpeA5 LEU 101 HB3 -0.07 0.07 0.08 -0.04 1.64 1.68 2jpeA5 LEU 101 HG -0.19 0.13 -0.43 -0.04 1.64 1.12 2jpeA5 LEU 101 HD13 -0.08 0.02 -0.19 -0.04 0.93 0.64 2jpeA5 LEU 101 HD23 -0.18 -0.03 -0.46 -0.04 0.89 0.18 2jpeA5 GLU 102 H -0.05 0.16 0.21 -0.55 8.60 8.37 2jpeA5 GLU 102 HA -0.03 0.20 0.62 -0.75 4.29 4.32 2jpeA5 GLU 102 HB2 0.02 -0.19 0.16 -0.04 2.09 2.05 2jpeA5 GLU 102 HB3 0.02 0.07 0.11 -0.04 1.99 2.14 2jpeA5 GLU 102 HG2 -0.05 -0.02 0.03 -0.04 2.34 2.26 2jpeA5 GLU 102 HG3 -0.02 0.01 0.09 -0.04 2.34 2.39 2jpeA5 PRO 103 HA -0.05 0.21 0.66 -0.51 4.44 4.74 2jpeA5 PRO 103 HB2 -0.07 0.00 0.34 -0.04 2.28 2.50 2jpeA5 PRO 103 HB3 -0.05 0.02 0.15 -0.04 2.02 2.10 2jpeA5 PRO 103 HG2 0.03 0.02 0.14 -0.04 2.03 2.18 2jpeA5 PRO 103 HG3 0.00 0.12 0.13 -0.04 2.03 2.24 2jpeA5 PRO 103 HD2 0.03 0.06 0.18 -0.04 3.68 3.90 2jpeA5 PRO 103 HD3 -0.00 0.19 0.29 -0.04 3.65 4.09 2jpeA5 HIS 104 H 0.05 0.62 -0.12 -0.55 8.41 8.42 2jpeA5 HIS 104 HA 0.05 0.01 0.26 -0.75 4.63 4.20 2jpeA5 HIS 104 HB2 0.01 -0.06 -0.44 -0.04 3.26 2.73 2jpeA5 HIS 104 HB3 0.02 -0.05 -0.08 -0.04 3.20 3.05 2jpeA5 HIS 104 HD2 0.02 -0.06 0.04 -0.04 6.97 6.92 2jpeA5 HIS 104 HE1 0.00 -0.03 0.03 -0.04 7.75 7.71 2jpeA5 LYS 105 H 0.10 0.04 -0.07 -0.55 8.42 7.94 2jpeA5 LYS 105 HA 0.09 0.13 0.58 -0.75 4.32 4.37 2jpeA5 LYS 105 HB2 0.03 -0.09 0.16 -0.04 1.87 1.93 2jpeA5 LYS 105 HB3 0.03 0.08 0.11 -0.04 1.79 1.96 2jpeA5 LYS 105 HG2 0.05 0.02 -0.03 -0.04 1.46 1.46 2jpeA5 LYS 105 HG3 0.05 -0.06 0.04 -0.04 1.46 1.45 2jpeA5 LYS 105 HD2 0.00 0.02 0.04 -0.04 1.69 1.71 2jpeA5 LYS 105 HD3 0.00 0.02 0.01 -0.04 1.68 1.68 2jpeA5 LYS 105 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2jpeA5 LYS 105 HE3 0.01 -0.03 0.01 -0.04 2.99 2.95 2jpeA5 PRO 106 HA 0.22 0.15 0.40 -0.51 4.44 4.70 2jpeA5 PRO 106 HB2 0.28 -0.04 -0.14 -0.04 2.28 2.34 2jpeA5 PRO 106 HB3 0.41 0.03 -0.06 -0.04 2.02 2.35 2jpeA5 PRO 106 HG2 -0.13 -0.01 0.02 -0.04 2.03 1.88 2jpeA5 PRO 106 HG3 0.35 0.05 0.05 -0.04 2.03 2.44 2jpeA5 PRO 106 HD2 0.05 0.05 0.23 -0.04 3.68 3.97 2jpeA5 PRO 106 HD3 0.14 0.27 0.31 -0.04 3.65 4.33 2jpeA5 GLN 107 H 0.29 0.10 0.05 -0.55 8.47 8.37 2jpeA5 GLN 107 HA 0.08 0.13 0.91 -0.75 4.36 4.73 2jpeA5 GLN 107 HB2 -0.03 0.04 -0.02 -0.04 2.15 2.10 2jpeA5 GLN 107 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 2jpeA5 GLN 107 HG2 -0.11 -0.08 -0.08 -0.04 2.40 2.10 2jpeA5 GLN 107 HG3 -0.11 0.19 -0.12 -0.04 2.39 2.31 2jpeA5 GLN 107 HE21 -0.09 -0.04 0.04 -0.04 6.97 6.83 2jpeA5 GLN 107 HE22 -0.07 0.02 0.08 -0.04 7.69 7.68 2jpeA5 GLN 108 H -0.46 0.10 0.09 -0.55 8.47 7.65 2jpeA5 GLN 108 HA -2.41 0.19 0.52 -0.75 4.36 1.91 2jpeA5 GLN 108 HB2 -1.04 -0.02 0.10 -0.04 2.15 1.15 2jpeA5 GLN 108 HB3 -0.64 -0.04 0.12 -0.04 2.02 1.43 2jpeA5 GLN 108 HG2 -0.29 -0.02 -0.29 -0.04 2.40 1.75 2jpeA5 GLN 108 HG3 -0.33 -0.01 -0.29 -0.04 2.39 1.71 2jpeA5 GLN 108 HE21 -0.14 -0.02 -0.15 -0.04 6.97 6.62 2jpeA5 GLN 108 HE22 -0.11 0.02 -0.05 -0.04 7.69 7.51 2jpeA5 ILE 109 H -0.38 0.31 0.24 -0.55 8.25 7.87 2jpeA5 ILE 109 HA -0.12 0.20 0.78 -0.75 4.18 4.29 2jpeA5 ILE 109 HB 0.00 -0.18 -0.08 -0.04 1.89 1.59 2jpeA5 ILE 109 HG12 -0.10 -0.02 -0.77 -0.04 1.49 0.55 2jpeA5 ILE 109 HG13 0.06 -0.14 -0.38 -0.04 1.21 0.71 2jpeA5 ILE 109 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 2jpeA5 ILE 109 HD13 -0.04 0.05 -0.01 -0.04 0.88 0.84 2jpeA5 PRO 110 HA -0.04 0.08 0.55 -0.51 4.44 4.51 2jpeA5 PRO 110 HB2 -0.02 0.17 0.04 -0.04 2.28 2.43 2jpeA5 PRO 110 HB3 -0.05 0.00 0.09 -0.04 2.02 2.02 2jpeA5 PRO 110 HG2 -0.03 0.06 0.03 -0.04 2.03 2.05 2jpeA5 PRO 110 HG3 -0.06 0.03 0.03 -0.04 2.03 1.99 2jpeA5 PRO 110 HD2 -0.05 0.07 0.17 -0.04 3.68 3.83 2jpeA5 PRO 110 HD3 -0.11 0.16 -0.00 -0.04 3.65 3.66 2jpeA5 ILE 111 H -0.00 0.08 0.16 -0.55 8.25 7.93 2jpeA5 ILE 111 HA 0.01 0.23 0.49 -0.75 4.18 4.16 2jpeA5 ILE 111 HB 0.02 -0.02 0.06 -0.04 1.89 1.91 2jpeA5 ILE 111 HG12 0.02 -0.08 0.11 -0.04 1.49 1.50 2jpeA5 ILE 111 HG13 0.04 0.04 0.02 -0.04 1.21 1.26 2jpeA5 ILE 111 HG23 0.03 0.02 -0.09 -0.04 0.93 0.84 2jpeA5 ILE 111 HD13 0.06 0.03 -0.09 -0.04 0.88 0.84 2jpeA5 ASP 112 H 0.00 0.33 0.39 -0.55 8.40 8.57 2jpeA5 ASP 112 HA 0.00 -0.04 0.22 -0.75 4.63 4.06 2jpeA5 ASP 112 HB2 0.02 -0.09 -0.07 -0.04 2.71 2.52 2jpeA5 ASP 112 HB3 0.01 0.17 -0.07 -0.04 2.70 2.77 2jpeA5 SER 113 H 0.01 0.23 -0.66 -0.55 8.46 7.49 2jpeA5 SER 113 HA 0.01 0.10 0.36 -0.75 4.49 4.21 2jpeA5 SER 113 HB2 -0.01 -0.05 -0.07 -0.04 3.95 3.78 2jpeA5 SER 113 HB3 0.01 0.08 0.01 -0.04 3.93 3.98 2jpeA5 THR 114 H 0.02 0.22 0.06 -0.55 8.28 8.04 2jpeA5 THR 114 HA 0.06 0.34 0.62 -0.75 4.39 4.65 2jpeA5 THR 114 HB 0.04 -0.07 -0.04 -0.04 4.32 4.21 2jpeA5 THR 114 HG23 0.04 0.03 -0.18 -0.04 1.22 1.07 2jpeA5 VAL 115 H 0.09 0.70 0.04 -0.55 8.24 8.51 2jpeA5 VAL 115 HA 0.05 -0.05 0.93 -0.75 4.13 4.31 2jpeA5 VAL 115 HB 0.06 0.11 0.16 -0.04 2.12 2.40 2jpeA5 VAL 115 HG13 0.13 -0.02 -0.16 -0.04 0.97 0.88 2jpeA5 VAL 115 HG23 0.18 -0.05 -0.21 -0.04 0.95 0.83 2jpeA5 SER 116 H 0.07 0.21 -0.05 -0.55 8.46 8.15 2jpeA5 SER 116 HA -0.12 0.12 0.87 -0.75 4.49 4.61 2jpeA5 SER 116 HB2 -0.09 0.23 0.05 -0.04 3.95 4.10 2jpeA5 SER 116 HB3 -0.03 -0.03 -0.09 -0.04 3.93 3.74 2jpeA5 PHE 117 H -0.00 0.01 -0.03 -0.55 8.34 7.76 2jpeA5 PHE 117 HA -0.05 -0.05 0.51 -0.75 4.62 4.28 2jpeA5 PHE 117 HB2 -0.47 0.02 -0.00 -0.04 3.15 2.65 2jpeA5 PHE 117 HB3 -0.45 -0.20 0.07 -0.04 3.06 2.44 2jpeA5 PHE 117 HD2 -1.16 -0.06 -0.12 -0.04 7.28 5.90 2jpeA5 PHE 117 HE2 -0.14 0.03 -0.17 -0.04 7.38 7.06 2jpeA5 PHE 117 HZ -0.38 0.00 -0.22 -0.04 7.32 6.68 2jpeA5 GLY 118 H 0.40 -0.11 0.18 -0.55 8.43 8.35 2jpeA5 GLY 118 HA2 -0.01 0.20 0.50 -0.51 4.01 4.20 2jpeA5 GLY 118 HA3 0.22 -0.32 0.45 -0.51 4.01 3.84 2jpeA5 ALA 119 H 0.46 -0.06 0.05 -0.55 8.40 8.30 2jpeA5 ALA 119 HA -0.17 0.11 0.31 -0.75 4.34 3.83 2jpeA5 ALA 119 HB3 0.30 -0.08 -0.00 -0.04 1.41 1.58 2jpeA5 SER 120 H -0.23 -0.09 -0.10 -0.55 8.46 7.49 2jpeA5 SER 120 HA -0.99 0.08 0.47 -0.75 4.49 3.29 2jpeA5 SER 120 HB2 -0.36 -0.09 0.04 -0.04 3.95 3.50 2jpeA5 SER 120 HB3 -0.32 -0.10 0.00 -0.04 3.93 3.47 2jpeA5 THR 121 H -0.17 0.07 0.18 -0.55 8.28 7.81 2jpeA5 THR 121 HA -0.13 0.35 0.81 -0.75 4.39 4.67 2jpeA5 THR 121 HB -0.08 0.04 0.18 -0.04 4.32 4.42 2jpeA5 THR 121 HG23 -0.07 0.00 0.04 -0.04 1.22 1.15 2jpeA5 ARG 122 H -0.19 -0.15 -0.23 -0.55 8.46 7.34 2jpeA5 ARG 122 HA -0.03 0.13 0.38 -0.75 4.34 4.07 2jpeA5 ARG 122 HB2 -0.33 -0.06 0.03 -0.04 1.90 1.50 2jpeA5 ARG 122 HB3 0.11 -0.21 0.17 -0.04 1.80 1.83 2jpeA5 ARG 122 HG2 -0.08 -0.08 0.06 -0.04 1.67 1.53 2jpeA5 ARG 122 HG3 0.12 0.02 0.03 -0.04 1.67 1.80 2jpeA5 ARG 122 HD2 0.03 -0.02 -0.16 -0.04 3.22 3.03 2jpeA5 ARG 122 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 2jpeA5 ALA 123 H 0.06 0.03 0.25 -0.55 8.40 8.19 2jpeA5 ALA 123 HA -0.01 0.33 0.74 -0.75 4.34 4.64 2jpeA5 ALA 123 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 2jpeA5 TYR 124 H 0.06 0.15 0.06 -0.55 8.29 8.00 2jpeA5 TYR 124 HA -0.04 0.06 0.58 -0.75 4.56 4.41 2jpeA5 TYR 124 HB2 -0.02 0.03 0.15 -0.04 3.06 3.17 2jpeA5 TYR 124 HB3 -0.06 -0.00 -0.01 -0.04 2.98 2.87 2jpeA5 TYR 124 HD2 -0.31 -0.09 0.03 -0.04 7.15 6.75 2jpeA5 TYR 124 HE2 -0.99 -0.02 -0.05 -0.04 6.85 5.74 2jpeA5 THR 125 H 0.06 0.11 -0.06 -0.55 8.28 7.83 2jpeA5 THR 125 HA 0.05 0.37 0.88 -0.75 4.39 4.93 2jpeA5 THR 125 HB 0.02 -0.18 0.01 -0.04 4.32 4.14 2jpeA5 THR 125 HG23 0.01 0.03 -0.24 -0.04 1.22 0.98 2jpeA5 LEU 126 H 0.03 0.23 -0.14 -0.55 8.37 7.95 2jpeA5 LEU 126 HA -0.02 -0.01 0.61 -0.75 4.35 4.17 2jpeA5 LEU 126 HB2 0.06 -0.09 -0.05 -0.04 1.64 1.52 2jpeA5 LEU 126 HB3 0.03 0.09 0.06 -0.04 1.64 1.78 2jpeA5 LEU 126 HG 0.08 -0.09 -0.11 -0.04 1.64 1.49 2jpeA5 LEU 126 HD13 0.04 0.06 -0.21 -0.04 0.93 0.77 2jpeA5 LEU 126 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 2jpeA5 ARG 127 H -0.22 0.32 0.30 -0.55 8.46 8.30 2jpeA5 ARG 127 HA -0.05 -0.02 0.82 -0.75 4.34 4.33 2jpeA5 ARG 127 HB2 -0.30 0.09 0.05 -0.04 1.90 1.69 2jpeA5 ARG 127 HB3 -0.42 -0.00 -0.00 -0.04 1.80 1.33 2jpeA5 ARG 127 HG2 0.08 0.03 -0.01 -0.04 1.67 1.73 2jpeA5 ARG 127 HG3 0.03 -0.05 0.10 -0.04 1.67 1.71 2jpeA5 ARG 127 HD2 0.02 0.02 -0.02 -0.04 3.22 3.21 2jpeA5 ARG 127 HD3 -0.02 -0.04 -0.18 -0.04 3.22 2.94 2jpeA5 GLU 128 H 0.06 0.19 0.05 -0.55 8.60 8.35 2jpeA5 GLU 128 HA 0.11 0.03 0.77 -0.75 4.29 4.44 2jpeA5 GLU 128 HB2 0.06 0.04 -0.10 -0.04 2.09 2.05 2jpeA5 GLU 128 HB3 0.06 -0.08 0.05 -0.04 1.99 1.97 2jpeA5 GLU 128 HG2 0.08 0.13 -0.34 -0.04 2.34 2.17 2jpeA5 GLU 128 HG3 0.10 0.07 0.03 -0.04 2.34 2.49 2jpeA5 LYS 129 H 0.26 0.05 -0.09 -0.55 8.42 8.08 2jpeA5 LYS 129 HA 0.10 -0.03 0.32 -0.75 4.32 3.96 2jpeA5 LYS 129 HB2 0.06 -0.05 0.16 -0.04 1.87 2.00 2jpeA5 LYS 129 HB3 0.01 0.08 0.04 -0.04 1.79 1.88 2jpeA5 LYS 129 HG2 -0.17 0.00 -0.08 -0.04 1.46 1.17 2jpeA5 LYS 129 HG3 0.18 -0.11 -0.35 -0.04 1.46 1.14 2jpeA5 LYS 129 HD2 -0.09 -0.01 -0.10 -0.04 1.69 1.45 2jpeA5 LYS 129 HD3 0.02 -0.13 -0.14 -0.04 1.68 1.39 2jpeA5 LYS 129 HE2 -0.05 0.03 -0.04 -0.04 2.99 2.90 2jpeA5 LYS 129 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.83 2jpeA5 PRO 130 HA 0.04 0.09 0.53 -0.51 4.44 4.59 2jpeA5 PRO 130 HB2 0.03 -0.11 0.22 -0.04 2.28 2.38 2jpeA5 PRO 130 HB3 0.04 0.00 0.20 -0.04 2.02 2.22 2jpeA5 PRO 130 HG2 0.04 0.03 0.06 -0.04 2.03 2.12 2jpeA5 PRO 130 HG3 0.06 -0.04 0.10 -0.04 2.03 2.11 2jpeA5 PRO 130 HD2 0.05 0.03 0.13 -0.04 3.68 3.85 2jpeA5 PRO 130 HD3 0.12 0.03 -0.03 -0.04 3.65 3.73 2jpeA5 GLN 131 H 0.02 0.03 0.15 -0.55 8.47 8.13 2jpeA5 GLN 131 HA 0.02 0.05 0.35 -0.75 4.36 4.03 2jpeA5 GLN 131 HB2 0.02 0.02 0.14 -0.04 2.15 2.28 2jpeA5 GLN 131 HB3 0.02 0.00 0.10 -0.04 2.02 2.09 2jpeA5 GLN 131 HG2 0.01 -0.02 -0.25 -0.04 2.40 2.10 2jpeA5 GLN 131 HG3 0.01 -0.06 0.09 -0.04 2.39 2.38 2jpeA5 GLN 131 HE21 0.01 -0.00 0.02 -0.04 6.97 6.96 2jpeA5 GLN 131 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 2jpeA5 THR 132 H 0.01 0.07 0.08 -0.55 8.28 7.90 2jpeA5 THR 132 HA 0.00 0.24 0.67 -0.75 4.39 4.55 2jpeA5 THR 132 HB 0.00 0.17 -0.13 -0.04 4.32 4.31 2jpeA5 THR 132 HG23 0.00 -0.00 0.05 -0.04 1.22 1.23