============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 3 1.000 -10.163 -10.041 4.125 -99.200 -91.000 PHE 15 1.000 -3.525 0.976 -5.753 -99.200 -91.000 HIS 23 0.900 1.979 4.045 -3.557 -99.200 -91.000 HIS 31 0.900 9.735 2.462 -8.356 -99.200 -91.000 HIS 38 0.900 2.563 -6.421 -10.310 -99.200 -91.000 PHE 41 1.000 -0.080 -8.071 -0.276 -99.200 -91.000 HIS 44 0.900 12.021 -7.848 5.335 -99.200 -91.000 TYR 51 0.840 9.892 6.106 -3.969 -99.200 -91.000 TYR 53 0.840 10.268 2.718 0.248 -99.200 -91.000 TRP 64 1.040 5.009 -3.573 3.088 -99.200 -91.000 TRP6 64 1.020 3.826 -2.092 4.550 -99.200 -91.000 TYR 72 0.840 1.488 1.914 5.688 -99.200 -91.000 TYR 79 0.840 3.259 0.018 11.793 -99.200 -91.000 PHE 87 1.000 -5.256 7.139 1.520 -99.200 -91.000 TYR 102 0.840 -7.013 -4.097 -8.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2orlA4 THR -5 HA 0.06 -0.09 0.14 -0.75 4.39 3.75 2orlA4 THR -5 HB 0.03 0.01 0.17 -0.04 4.32 4.49 2orlA4 THR -5 HG23 0.03 -0.01 -0.01 -0.04 1.22 1.19 2orlA4 GLU -4 H 0.08 0.13 -0.18 -0.55 8.60 8.08 2orlA4 GLU -4 HA 0.06 0.10 0.43 -0.75 4.29 4.13 2orlA4 GLU -4 HB2 0.03 0.14 -0.15 -0.04 2.09 2.07 2orlA4 GLU -4 HB3 0.03 -0.08 0.12 -0.04 1.99 2.02 2orlA4 GLU -4 HG2 0.02 0.04 0.05 -0.04 2.34 2.41 2orlA4 GLU -4 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 2orlA4 PHE -3 H 0.18 0.17 -0.02 -0.55 8.34 8.12 2orlA4 PHE -3 HA 0.01 0.08 0.80 -0.75 4.62 4.76 2orlA4 PHE -3 HB2 0.01 0.01 0.03 -0.04 3.15 3.16 2orlA4 PHE -3 HB3 0.01 0.01 0.08 -0.04 3.06 3.12 2orlA4 PHE -3 HD2 0.01 -0.00 -0.07 -0.04 7.28 7.18 2orlA4 PHE -3 HE2 0.01 0.09 0.01 -0.04 7.38 7.44 2orlA4 PHE -3 HZ -0.01 -0.08 -0.04 -0.04 7.32 7.16 2orlA4 LYS -2 H -0.43 0.20 0.13 -0.55 8.42 7.77 2orlA4 LYS -2 HA -0.30 0.13 0.85 -0.75 4.32 4.23 2orlA4 LYS -2 HB2 -0.16 -0.02 0.07 -0.04 1.87 1.73 2orlA4 LYS -2 HB3 -0.17 0.08 0.00 -0.04 1.79 1.65 2orlA4 LYS -2 HG2 -0.11 0.02 0.04 -0.04 1.46 1.37 2orlA4 LYS -2 HG3 -0.08 0.01 -0.18 -0.04 1.46 1.16 2orlA4 LYS -2 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.54 2orlA4 LYS -2 HD3 -0.06 0.02 -0.01 -0.04 1.68 1.58 2orlA4 LYS -2 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.90 2orlA4 LYS -2 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 2orlA4 ALA -1 H -0.33 0.15 0.08 -0.55 8.40 7.76 2orlA4 ALA -1 HA -0.34 -0.01 0.40 -0.75 4.34 3.64 2orlA4 ALA -1 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 2orlA4 GLY 1 H -0.02 0.04 0.11 -0.55 8.43 8.02 2orlA4 GLY 1 HA2 -0.04 0.23 0.74 -0.51 4.01 4.42 2orlA4 GLY 1 HA3 -0.00 -0.10 0.45 -0.51 4.01 3.85 2orlA4 SER 2 H 0.02 0.16 0.23 -0.55 8.46 8.32 2orlA4 SER 2 HA 0.04 0.17 0.50 -0.75 4.49 4.44 2orlA4 SER 2 HB2 0.00 -0.13 -0.09 -0.04 3.95 3.70 2orlA4 SER 2 HB3 0.01 0.10 0.12 -0.04 3.93 4.11 2orlA4 ALA 3 H 0.07 0.28 0.11 -0.55 8.40 8.31 2orlA4 ALA 3 HA 0.34 0.04 0.34 -0.75 4.34 4.30 2orlA4 ALA 3 HB3 0.15 0.06 0.11 -0.04 1.41 1.69 2orlA4 LYS 4 H 0.01 0.11 -0.22 -0.55 8.42 7.77 2orlA4 LYS 4 HA -0.07 0.14 0.41 -0.75 4.32 4.06 2orlA4 LYS 4 HB2 -0.01 0.00 0.06 -0.04 1.87 1.88 2orlA4 LYS 4 HB3 -0.02 0.02 0.02 -0.04 1.79 1.78 2orlA4 LYS 4 HG2 -0.04 0.01 0.17 -0.04 1.46 1.55 2orlA4 LYS 4 HG3 -0.02 0.03 0.04 -0.04 1.46 1.47 2orlA4 LYS 4 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 2orlA4 LYS 4 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 2orlA4 LYS 4 HE2 -0.02 0.01 0.04 -0.04 2.99 2.98 2orlA4 LYS 4 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 2orlA4 LYS 5 H -0.05 0.35 -0.47 -0.55 8.42 7.69 2orlA4 LYS 5 HA -0.06 0.24 0.88 -0.75 4.32 4.63 2orlA4 LYS 5 HB2 -0.02 -0.08 0.16 -0.04 1.87 1.89 2orlA4 LYS 5 HB3 -0.03 0.04 0.01 -0.04 1.79 1.77 2orlA4 LYS 5 HG2 -0.03 0.10 -0.18 -0.04 1.46 1.32 2orlA4 LYS 5 HG3 -0.02 -0.06 -0.14 -0.04 1.46 1.19 2orlA4 LYS 5 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.60 2orlA4 LYS 5 HD3 -0.02 0.05 -0.05 -0.04 1.68 1.62 2orlA4 LYS 5 HE2 -0.02 0.06 -0.04 -0.04 2.99 2.94 2orlA4 LYS 5 HE3 -0.02 0.00 -0.08 -0.04 2.99 2.86 2orlA4 GLY 6 H -0.04 0.39 0.16 -0.55 8.43 8.40 2orlA4 GLY 6 HA2 -0.01 0.04 0.24 -0.51 4.01 3.76 2orlA4 GLY 6 HA3 0.02 0.12 0.17 -0.51 4.01 3.81 2orlA4 ALA 7 H -0.48 0.23 -0.41 -0.55 8.40 7.19 2orlA4 ALA 7 HA -1.05 -0.01 0.32 -0.75 4.34 2.85 2orlA4 ALA 7 HB3 -0.62 0.05 0.02 -0.04 1.41 0.81 2orlA4 THR 8 H -0.16 0.23 -0.24 -0.55 8.28 7.57 2orlA4 THR 8 HA -0.05 0.05 0.34 -0.75 4.39 3.97 2orlA4 THR 8 HB -0.02 0.01 -0.05 -0.04 4.32 4.21 2orlA4 THR 8 HG23 -0.03 0.00 0.04 -0.04 1.22 1.19 2orlA4 LEU 9 H -0.04 0.21 -0.50 -0.55 8.37 7.49 2orlA4 LEU 9 HA 0.02 0.10 0.32 -0.75 4.35 4.04 2orlA4 LEU 9 HB2 0.03 0.16 0.18 -0.04 1.64 1.98 2orlA4 LEU 9 HB3 0.06 -0.03 0.07 -0.04 1.64 1.70 2orlA4 LEU 9 HG 0.04 0.02 0.01 -0.04 1.64 1.67 2orlA4 LEU 9 HD13 0.04 0.01 -0.05 -0.04 0.93 0.89 2orlA4 LEU 9 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.78 2orlA4 PHE 10 H 0.16 0.34 0.11 -0.55 8.34 8.40 2orlA4 PHE 10 HA -0.03 -0.03 0.33 -0.75 4.62 4.14 2orlA4 PHE 10 HB2 0.06 0.04 0.14 -0.04 3.15 3.36 2orlA4 PHE 10 HB3 0.08 0.09 0.09 -0.04 3.06 3.28 2orlA4 PHE 10 HD2 0.02 0.05 -0.21 -0.04 7.28 7.09 2orlA4 PHE 10 HE2 -0.09 0.02 -0.18 -0.04 7.38 7.08 2orlA4 PHE 10 HZ -0.12 0.03 -0.29 -0.04 7.32 6.90 2orlA4 LYS 11 H 0.13 0.56 -0.49 -0.55 8.42 8.07 2orlA4 LYS 11 HA 0.18 -0.05 0.33 -0.75 4.32 4.03 2orlA4 LYS 11 HB2 0.03 0.41 0.06 -0.04 1.87 2.33 2orlA4 LYS 11 HB3 0.03 0.05 -0.02 -0.04 1.79 1.81 2orlA4 LYS 11 HG2 0.05 0.01 0.08 -0.04 1.46 1.55 2orlA4 LYS 11 HG3 0.11 -0.09 0.04 -0.04 1.46 1.49 2orlA4 LYS 11 HD2 -0.00 0.02 -0.07 -0.04 1.69 1.59 2orlA4 LYS 11 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 2orlA4 LYS 11 HE2 -0.08 0.12 -0.14 -0.04 2.99 2.85 2orlA4 LYS 11 HE3 -0.04 -0.02 -0.09 -0.04 2.99 2.79 2orlA4 THR 12 H 0.02 0.72 -0.25 -0.55 8.28 8.22 2orlA4 THR 12 HA 0.01 0.07 0.73 -0.75 4.39 4.44 2orlA4 THR 12 HB 0.01 0.00 -0.15 -0.04 4.32 4.14 2orlA4 THR 12 HG23 0.01 0.07 0.08 -0.04 1.22 1.35 2orlA4 ARG 13 H -0.06 0.01 0.05 -0.55 8.46 7.91 2orlA4 ARG 13 HA 0.07 0.18 0.70 -0.75 4.34 4.54 2orlA4 ARG 13 HB2 -0.06 -0.08 -0.29 -0.04 1.90 1.44 2orlA4 ARG 13 HB3 0.04 -0.03 -0.05 -0.04 1.80 1.72 2orlA4 ARG 13 HG2 0.04 0.11 -0.46 -0.04 1.67 1.32 2orlA4 ARG 13 HG3 0.06 -0.12 -0.15 -0.04 1.67 1.42 2orlA4 ARG 13 HD2 0.07 -0.02 -0.01 -0.04 3.22 3.22 2orlA4 ARG 13 HD3 0.20 -0.06 0.01 -0.04 3.22 3.32 2orlA4 CYS 14 H -0.28 0.26 0.33 -0.55 8.50 8.26 2orlA4 CYS 14 HA -0.38 0.19 0.85 -0.75 4.58 4.48 2orlA4 CYS 14 HB2 -2.45 0.04 0.04 -0.04 2.97 0.56 2orlA4 CYS 14 HB3 -0.97 -0.01 0.05 -0.04 2.97 2.00 2orlA4 LEU 15 H -0.22 0.44 0.27 -0.55 8.37 8.31 2orlA4 LEU 15 HA 0.06 0.09 0.28 -0.75 4.35 4.03 2orlA4 LEU 15 HB2 0.08 -0.03 0.16 -0.04 1.64 1.82 2orlA4 LEU 15 HB3 0.02 0.08 0.03 -0.04 1.64 1.72 2orlA4 LEU 15 HG 0.06 0.06 0.02 -0.04 1.64 1.74 2orlA4 LEU 15 HD13 0.20 -0.02 0.02 -0.04 0.93 1.09 2orlA4 LEU 15 HD23 0.06 0.00 0.07 -0.04 0.89 0.98 2orlA4 GLN 16 H -0.05 0.01 -0.37 -0.55 8.47 7.52 2orlA4 GLN 16 HA -0.01 0.05 0.25 -0.75 4.36 3.90 2orlA4 GLN 16 HB2 -0.01 0.03 -0.07 -0.04 2.15 2.06 2orlA4 GLN 16 HB3 -0.01 0.02 -0.01 -0.04 2.02 1.99 2orlA4 GLN 16 HG2 -0.05 -0.20 -0.41 -0.04 2.40 1.70 2orlA4 GLN 16 HG3 -0.03 0.02 -0.18 -0.04 2.39 2.16 2orlA4 GLN 16 HE21 0.04 -0.03 -0.09 -0.04 6.97 6.86 2orlA4 GLN 16 HE22 0.07 0.03 -0.05 -0.04 7.69 7.70 2orlA4 CYS 17 H -0.07 0.17 -0.40 -0.55 8.50 7.64 2orlA4 CYS 17 HA -0.07 0.10 0.96 -0.75 4.58 4.81 2orlA4 CYS 17 HB2 -0.33 0.01 -0.13 -0.04 2.97 2.48 2orlA4 CYS 17 HB3 -0.14 -0.08 0.00 -0.04 2.97 2.72 2orlA4 HIS 18 H -0.03 0.32 0.11 -0.55 8.41 8.26 2orlA4 HIS 18 HA -0.04 0.24 0.53 -0.75 4.63 4.60 2orlA4 HIS 18 HB2 -0.15 0.07 -0.07 -0.04 3.26 3.06 2orlA4 HIS 18 HB3 0.11 -0.12 -0.02 -0.04 3.20 3.13 2orlA4 HIS 18 HD2 -0.23 0.00 0.01 -0.04 6.97 6.70 2orlA4 HIS 18 HE1 -0.06 -0.04 -0.05 -0.04 7.75 7.56 2orlA4 THR 19 H 0.21 0.21 0.08 -0.55 8.28 8.24 2orlA4 THR 19 HA 0.13 0.10 0.79 -0.75 4.39 4.65 2orlA4 THR 19 HB -0.01 0.07 0.07 -0.04 4.32 4.41 2orlA4 THR 19 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 2orlA4 VAL 20 H 0.06 0.19 0.11 -0.55 8.24 8.05 2orlA4 VAL 20 HA -0.33 0.07 0.59 -0.75 4.13 3.70 2orlA4 VAL 20 HB -0.33 -0.01 0.06 -0.04 2.12 1.80 2orlA4 VAL 20 HG13 -0.17 0.00 -0.12 -0.04 0.97 0.64 2orlA4 VAL 20 HG23 -1.06 -0.00 -0.01 -0.04 0.95 -0.16 2orlA4 GLU 21 H -0.13 0.01 -0.07 -0.55 8.60 7.86 2orlA4 GLU 21 HA -0.76 0.27 0.76 -0.75 4.29 3.81 2orlA4 GLU 21 HB2 -0.18 -0.07 0.13 -0.04 2.09 1.93 2orlA4 GLU 21 HB3 -0.26 0.10 0.03 -0.04 1.99 1.82 2orlA4 GLU 21 HG2 -0.08 0.09 0.00 -0.04 2.34 2.31 2orlA4 GLU 21 HG3 -0.10 -0.02 0.01 -0.04 2.34 2.18 2orlA4 LYS 22 H -0.12 0.18 0.10 -0.55 8.42 8.02 2orlA4 LYS 22 HA 0.02 0.27 0.81 -0.75 4.32 4.66 2orlA4 LYS 22 HB2 0.29 -0.02 0.08 -0.04 1.87 2.19 2orlA4 LYS 22 HB3 0.06 0.03 0.15 -0.04 1.79 1.98 2orlA4 LYS 22 HG2 0.02 0.01 0.07 -0.04 1.46 1.52 2orlA4 LYS 22 HG3 0.08 0.02 -0.02 -0.04 1.46 1.51 2orlA4 LYS 22 HD2 0.01 0.03 -0.04 -0.04 1.69 1.64 2orlA4 LYS 22 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 2orlA4 LYS 22 HE2 -0.08 0.01 0.02 -0.04 2.99 2.90 2orlA4 LYS 22 HE3 -0.01 -0.06 0.02 -0.04 2.99 2.90 2orlA4 GLY 23 H -0.05 -0.04 -0.27 -0.55 8.43 7.53 2orlA4 GLY 23 HA2 -0.02 0.21 0.67 -0.51 4.01 4.36 2orlA4 GLY 23 HA3 -0.03 -0.02 0.24 -0.51 4.01 3.69 2orlA4 GLY 24 H -0.04 -0.06 -0.11 -0.55 8.43 7.67 2orlA4 GLY 24 HA2 -0.02 0.15 0.59 -0.51 4.01 4.22 2orlA4 GLY 24 HA3 -0.02 -0.03 0.25 -0.51 4.01 3.70 2orlA4 PRO 25 HA -0.08 0.05 0.31 -0.51 4.44 4.22 2orlA4 PRO 25 HB2 0.03 0.11 -0.09 -0.04 2.28 2.29 2orlA4 PRO 25 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 2orlA4 PRO 25 HG2 0.01 0.03 -0.03 -0.04 2.03 2.00 2orlA4 PRO 25 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 2orlA4 PRO 25 HD2 -0.01 0.03 0.21 -0.04 3.68 3.87 2orlA4 PRO 25 HD3 -0.01 0.23 0.20 -0.04 3.65 4.03 2orlA4 HIS 26 H 0.00 0.09 0.09 -0.55 8.41 8.05 2orlA4 HIS 26 HA -0.07 0.00 0.39 -0.75 4.63 4.21 2orlA4 HIS 26 HB2 0.07 0.01 0.15 -0.04 3.26 3.44 2orlA4 HIS 26 HB3 -0.01 0.06 -0.06 -0.04 3.20 3.15 2orlA4 HIS 26 HD2 0.06 0.04 -0.00 -0.04 6.97 7.02 2orlA4 HIS 26 HE1 0.03 -0.09 -0.04 -0.04 7.75 7.61 2orlA4 LYS 27 H -0.01 0.16 0.22 -0.55 8.42 8.24 2orlA4 LYS 27 HA 0.03 0.08 0.55 -0.75 4.32 4.22 2orlA4 LYS 27 HB2 -0.03 0.22 0.19 -0.04 1.87 2.21 2orlA4 LYS 27 HB3 -0.02 -0.24 0.29 -0.04 1.79 1.78 2orlA4 LYS 27 HG2 0.00 -0.08 0.00 -0.04 1.46 1.35 2orlA4 LYS 27 HG3 0.01 0.11 -0.15 -0.04 1.46 1.38 2orlA4 LYS 27 HD2 0.00 -0.09 -0.04 -0.04 1.69 1.52 2orlA4 LYS 27 HD3 0.00 -0.00 -0.09 -0.04 1.68 1.55 2orlA4 LYS 27 HE2 -0.02 0.11 -0.20 -0.04 2.99 2.84 2orlA4 LYS 27 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.87 2orlA4 VAL 28 H -0.04 0.18 0.26 -0.55 8.24 8.09 2orlA4 VAL 28 HA 0.02 0.06 0.47 -0.75 4.13 3.93 2orlA4 VAL 28 HB -0.08 -0.06 0.12 -0.04 2.12 2.06 2orlA4 VAL 28 HG13 -0.01 -0.01 0.06 -0.04 0.97 0.97 2orlA4 VAL 28 HG23 -0.02 0.01 0.13 -0.04 0.95 1.04 2orlA4 GLY 29 H -0.20 0.46 -0.29 -0.55 8.43 7.84 2orlA4 GLY 29 HA2 -0.35 0.13 0.67 -0.51 4.01 3.96 2orlA4 GLY 29 HA3 -0.85 -0.10 0.02 -0.51 4.01 2.58 2orlA4 PRO 30 HA -0.34 0.09 0.33 -0.51 4.44 4.00 2orlA4 PRO 30 HB2 0.06 0.09 -0.12 -0.04 2.28 2.28 2orlA4 PRO 30 HB3 -0.60 0.03 -0.01 -0.04 2.02 1.39 2orlA4 PRO 30 HG2 0.17 0.01 -0.08 -0.04 2.03 2.09 2orlA4 PRO 30 HG3 -0.01 -0.01 -0.03 -0.04 2.03 1.94 2orlA4 PRO 30 HD2 -0.04 0.04 0.11 -0.04 3.68 3.75 2orlA4 PRO 30 HD3 -0.57 0.19 0.09 -0.04 3.65 3.32 2orlA4 ASN 31 H 0.33 0.10 0.08 -0.55 8.53 8.50 2orlA4 ASN 31 HA 0.03 0.05 0.57 -0.75 4.76 4.66 2orlA4 ASN 31 HB2 -0.31 0.08 0.08 -0.04 2.88 2.69 2orlA4 ASN 31 HB3 -0.02 -0.04 0.12 -0.04 2.79 2.81 2orlA4 ASN 31 HD21 -0.08 0.03 0.05 -0.04 7.03 6.99 2orlA4 ASN 31 HD22 -0.02 0.38 0.17 -0.04 7.74 8.23 2orlA4 LEU 32 H 0.01 0.36 0.27 -0.55 8.37 8.46 2orlA4 LEU 32 HA -0.16 0.07 0.40 -0.75 4.35 3.91 2orlA4 LEU 32 HB2 -0.08 0.08 0.07 -0.04 1.64 1.67 2orlA4 LEU 32 HB3 -0.23 -0.08 0.06 -0.04 1.64 1.35 2orlA4 LEU 32 HG -0.34 0.15 0.00 -0.04 1.64 1.41 2orlA4 LEU 32 HD13 -0.39 -0.03 -0.06 -0.04 0.93 0.42 2orlA4 LEU 32 HD23 -0.41 -0.01 -0.12 -0.04 0.89 0.31 2orlA4 HIS 33 H 0.02 0.16 -0.22 -0.55 8.41 7.82 2orlA4 HIS 33 HA -0.15 0.01 0.39 -0.75 4.63 4.13 2orlA4 HIS 33 HB2 -0.12 0.08 -0.37 -0.04 3.26 2.81 2orlA4 HIS 33 HB3 -0.08 0.01 -0.12 -0.04 3.20 2.96 2orlA4 HIS 33 HD2 -0.13 -0.08 -0.15 -0.04 6.97 6.57 2orlA4 HIS 33 HE1 -0.05 -0.03 0.02 -0.04 7.75 7.65 2orlA4 GLY 34 H -0.12 0.10 0.30 -0.55 8.43 8.17 2orlA4 GLY 34 HA2 -0.11 0.03 0.30 -0.51 4.01 3.72 2orlA4 GLY 34 HA3 -0.17 0.21 0.75 -0.51 4.01 4.29 2orlA4 ILE 35 H -0.26 0.27 0.10 -0.55 8.25 7.81 2orlA4 ILE 35 HA -0.05 0.16 0.49 -0.75 4.18 4.02 2orlA4 ILE 35 HB -0.30 -0.05 0.00 -0.04 1.89 1.50 2orlA4 ILE 35 HG12 -0.76 -0.02 0.14 -0.04 1.49 0.82 2orlA4 ILE 35 HG13 -0.90 -0.06 -0.10 -0.04 1.21 0.11 2orlA4 ILE 35 HG23 -0.20 0.01 -0.08 -0.04 0.93 0.62 2orlA4 ILE 35 HD13 -0.62 -0.01 0.03 -0.04 0.88 0.24 2orlA4 PHE 36 H -0.33 -0.01 -0.11 -0.55 8.34 7.33 2orlA4 PHE 36 HA 0.09 0.18 0.35 -0.75 4.62 4.48 2orlA4 PHE 36 HB2 -0.02 0.01 0.06 -0.04 3.15 3.16 2orlA4 PHE 36 HB3 0.00 0.01 -0.03 -0.04 3.06 3.00 2orlA4 PHE 36 HD2 0.01 0.06 -0.20 -0.04 7.28 7.11 2orlA4 PHE 36 HE2 -0.02 0.01 -0.27 -0.04 7.38 7.06 2orlA4 PHE 36 HZ -0.03 -0.02 -0.04 -0.04 7.32 7.18 2orlA4 GLY 37 H 0.17 0.57 0.32 -0.55 8.43 8.95 2orlA4 GLY 37 HA2 0.01 -0.07 0.30 -0.51 4.01 3.74 2orlA4 GLY 37 HA3 0.02 0.13 0.69 -0.51 4.01 4.35 2orlA4 ARG 38 H 0.04 0.50 0.09 -0.55 8.46 8.53 2orlA4 ARG 38 HA -0.26 0.12 0.78 -0.75 4.34 4.22 2orlA4 ARG 38 HB2 0.06 0.14 0.08 -0.04 1.90 2.13 2orlA4 ARG 38 HB3 0.00 -0.01 0.05 -0.04 1.80 1.80 2orlA4 ARG 38 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.57 2orlA4 ARG 38 HG3 -0.03 -0.02 -0.25 -0.04 1.67 1.33 2orlA4 ARG 38 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.09 2orlA4 ARG 38 HD3 0.00 0.21 0.02 -0.04 3.22 3.42 2orlA4 HIS 39 H -0.21 0.12 0.09 -0.55 8.41 7.86 2orlA4 HIS 39 HA -0.28 0.24 0.31 -0.75 4.63 4.14 2orlA4 HIS 39 HB2 -0.11 -0.01 -0.10 -0.04 3.26 3.01 2orlA4 HIS 39 HB3 -0.17 0.04 -0.13 -0.04 3.20 2.90 2orlA4 HIS 39 HD2 -0.13 0.12 -0.13 -0.04 6.97 6.78 2orlA4 HIS 39 HE1 -0.03 -0.01 -0.00 -0.04 7.75 7.66 2orlA4 SER 40 H -0.41 0.26 -0.06 -0.55 8.46 7.70 2orlA4 SER 40 HA 0.12 -0.05 0.40 -0.75 4.49 4.20 2orlA4 SER 40 HB2 -0.20 0.19 0.11 -0.04 3.95 4.01 2orlA4 SER 40 HB3 -0.01 -0.06 0.06 -0.04 3.93 3.88 2orlA4 GLY 41 H -0.30 0.04 0.16 -0.55 8.43 7.78 2orlA4 GLY 41 HA2 -2.60 -0.07 0.27 -0.51 4.01 1.11 2orlA4 GLY 41 HA3 -0.51 0.15 0.59 -0.51 4.01 3.73 2orlA4 GLN 42 H -0.16 0.07 0.04 -0.55 8.47 7.87 2orlA4 GLN 42 HA 0.04 0.25 0.85 -0.75 4.36 4.75 2orlA4 GLN 42 HB2 0.04 0.02 0.04 -0.04 2.15 2.22 2orlA4 GLN 42 HB3 0.05 -0.01 0.14 -0.04 2.02 2.15 2orlA4 GLN 42 HG2 0.02 0.06 -0.18 -0.04 2.40 2.26 2orlA4 GLN 42 HG3 -0.02 0.09 -0.57 -0.04 2.39 1.85 2orlA4 GLN 42 HE21 0.08 0.06 -0.07 -0.04 6.97 6.99 2orlA4 GLN 42 HE22 0.46 -0.02 -0.01 -0.04 7.69 8.08 2orlA4 ALA 43 H 0.49 0.00 -0.10 -0.55 8.40 8.24 2orlA4 ALA 43 HA 0.21 0.09 0.31 -0.75 4.34 4.20 2orlA4 ALA 43 HB3 0.29 0.00 0.00 -0.04 1.41 1.66 2orlA4 GLU 44 H 0.21 0.16 0.12 -0.55 8.60 8.54 2orlA4 GLU 44 HA 0.11 0.10 0.51 -0.75 4.29 4.26 2orlA4 GLU 44 HB2 0.16 -0.01 0.21 -0.04 2.09 2.42 2orlA4 GLU 44 HB3 0.10 0.02 0.12 -0.04 1.99 2.18 2orlA4 GLU 44 HG2 0.06 0.01 0.06 -0.04 2.34 2.43 2orlA4 GLU 44 HG3 0.09 0.08 0.06 -0.04 2.34 2.53 2orlA4 GLY 45 H 0.08 0.44 0.32 -0.55 8.43 8.73 2orlA4 GLY 45 HA2 0.03 0.00 0.27 -0.51 4.01 3.81 2orlA4 GLY 45 HA3 0.08 0.14 0.70 -0.51 4.01 4.41 2orlA4 TYR 46 H 0.01 0.32 -0.03 -0.55 8.29 8.04 2orlA4 TYR 46 HA -0.21 0.17 0.74 -0.75 4.56 4.51 2orlA4 TYR 46 HB2 -0.88 0.08 -0.25 -0.04 3.06 1.96 2orlA4 TYR 46 HB3 -0.39 -0.13 -0.10 -0.04 2.98 2.31 2orlA4 TYR 46 HD2 -0.54 -0.03 -0.23 -0.04 7.15 6.30 2orlA4 TYR 46 HE2 -0.38 0.01 -0.12 -0.04 6.85 6.32 2orlA4 SER 47 H -0.83 0.19 0.10 -0.55 8.46 7.38 2orlA4 SER 47 HA -0.05 0.13 0.77 -0.75 4.49 4.59 2orlA4 SER 47 HB2 -0.24 0.03 -0.09 -0.04 3.95 3.61 2orlA4 SER 47 HB3 -0.11 0.03 0.05 -0.04 3.93 3.85 2orlA4 TYR 48 H 0.17 0.19 0.18 -0.55 8.29 8.29 2orlA4 TYR 48 HA 0.06 0.11 0.72 -0.75 4.56 4.70 2orlA4 TYR 48 HB2 0.05 0.11 0.11 -0.04 3.06 3.29 2orlA4 TYR 48 HB3 0.09 -0.09 0.08 -0.04 2.98 3.02 2orlA4 TYR 48 HD2 0.14 0.06 -0.04 -0.04 7.15 7.27 2orlA4 TYR 48 HE2 0.19 0.00 -0.08 -0.04 6.85 6.92 2orlA4 THR 49 H 0.19 0.01 0.17 -0.55 8.28 8.10 2orlA4 THR 49 HA 0.04 0.20 0.57 -0.75 4.39 4.45 2orlA4 THR 49 HB 0.06 -0.04 0.12 -0.04 4.32 4.41 2orlA4 THR 49 HG23 0.05 0.07 0.14 -0.04 1.22 1.45 2orlA4 ASP 50 H 0.03 0.22 0.17 -0.55 8.40 8.27 2orlA4 ASP 50 HA 0.02 0.10 0.32 -0.75 4.63 4.32 2orlA4 ASP 50 HB2 0.01 0.03 0.15 -0.04 2.71 2.86 2orlA4 ASP 50 HB3 0.01 0.02 0.14 -0.04 2.70 2.84 2orlA4 ALA 51 H 0.04 0.04 -0.30 -0.55 8.40 7.63 2orlA4 ALA 51 HA -0.01 0.17 0.36 -0.75 4.34 4.11 2orlA4 ALA 51 HB3 0.02 0.02 -0.20 -0.04 1.41 1.21 2orlA4 ASN 52 H 0.07 0.02 -0.28 -0.55 8.53 7.80 2orlA4 ASN 52 HA 0.03 0.15 0.43 -0.75 4.76 4.61 2orlA4 ASN 52 HB2 0.20 -0.01 0.03 -0.04 2.88 3.07 2orlA4 ASN 52 HB3 0.20 -0.08 0.10 -0.04 2.79 2.96 2orlA4 ASN 52 HD21 0.28 0.03 -0.01 -0.04 7.03 7.29 2orlA4 ASN 52 HD22 0.20 -0.09 -0.04 -0.04 7.74 7.77 2orlA4 ILE 53 H 0.03 0.31 -0.24 -0.55 8.25 7.81 2orlA4 ILE 53 HA -0.07 0.19 0.38 -0.75 4.18 3.93 2orlA4 ILE 53 HB 0.00 0.02 0.10 -0.04 1.89 1.97 2orlA4 ILE 53 HG12 0.02 0.07 0.04 -0.04 1.49 1.58 2orlA4 ILE 53 HG13 0.08 -0.10 -0.05 -0.04 1.21 1.11 2orlA4 ILE 53 HG23 -0.03 0.02 -0.08 -0.04 0.93 0.81 2orlA4 ILE 53 HD13 0.06 -0.01 -0.06 -0.04 0.88 0.83 2orlA4 LYS 54 H -0.03 0.26 -0.03 -0.55 8.42 8.07 2orlA4 LYS 54 HA -0.05 0.00 0.34 -0.75 4.32 3.86 2orlA4 LYS 54 HB2 -0.04 0.08 0.04 -0.04 1.87 1.91 2orlA4 LYS 54 HB3 -0.05 -0.02 0.05 -0.04 1.79 1.74 2orlA4 LYS 54 HG2 -0.03 -0.05 0.08 -0.04 1.46 1.42 2orlA4 LYS 54 HG3 -0.02 0.02 0.16 -0.04 1.46 1.58 2orlA4 LYS 54 HD2 -0.02 0.06 -0.00 -0.04 1.69 1.69 2orlA4 LYS 54 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 2orlA4 LYS 54 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.93 2orlA4 LYS 54 HE3 -0.01 -0.00 0.07 -0.04 2.99 3.00 2orlA4 LYS 55 H -0.08 0.03 -1.40 -0.55 8.42 6.40 2orlA4 LYS 55 HA -0.15 0.06 0.51 -0.75 4.32 4.00 2orlA4 LYS 55 HB2 -0.16 0.16 0.06 -0.04 1.87 1.89 2orlA4 LYS 55 HB3 -0.14 0.26 0.12 -0.04 1.79 2.00 2orlA4 LYS 55 HG2 -0.26 -0.09 -0.04 -0.04 1.46 1.03 2orlA4 LYS 55 HG3 -0.26 -0.15 -0.10 -0.04 1.46 0.91 2orlA4 LYS 55 HD2 -0.52 0.13 -0.01 -0.04 1.69 1.26 2orlA4 LYS 55 HD3 -1.45 -0.08 -0.05 -0.04 1.68 0.06 2orlA4 LYS 55 HE2 -0.22 0.07 0.09 -0.04 2.99 2.89 2orlA4 LYS 55 HE3 -0.36 0.02 0.03 -0.04 2.99 2.64 2orlA4 ASN 56 H -0.13 0.57 0.14 -0.55 8.53 8.56 2orlA4 ASN 56 HA -0.14 0.13 0.35 -0.75 4.76 4.35 2orlA4 ASN 56 HB2 -0.14 0.05 -0.18 -0.04 2.88 2.58 2orlA4 ASN 56 HB3 -0.20 -0.09 0.15 -0.04 2.79 2.61 2orlA4 ASN 56 HD21 -0.10 0.44 0.04 -0.04 7.03 7.37 2orlA4 ASN 56 HD22 -0.09 -0.07 -0.01 -0.04 7.74 7.53 2orlA4 VAL 57 H -0.33 0.06 -0.27 -0.55 8.24 7.14 2orlA4 VAL 57 HA -0.18 0.12 0.52 -0.75 4.13 3.84 2orlA4 VAL 57 HB -0.33 0.05 0.03 -0.04 2.12 1.83 2orlA4 VAL 57 HG13 -1.07 -0.03 -0.26 -0.04 0.97 -0.43 2orlA4 VAL 57 HG23 -0.00 0.02 0.00 -0.04 0.95 0.93 2orlA4 LEU 58 H -0.13 0.15 0.13 -0.55 8.37 7.98 2orlA4 LEU 58 HA -0.31 0.35 0.57 -0.75 4.35 4.21 2orlA4 LEU 58 HB2 -0.01 0.06 0.00 -0.04 1.64 1.65 2orlA4 LEU 58 HB3 -0.05 -0.09 0.12 -0.04 1.64 1.57 2orlA4 LEU 58 HG -0.23 0.11 -0.43 -0.04 1.64 1.04 2orlA4 LEU 58 HD13 -0.13 0.01 -0.07 -0.04 0.93 0.70 2orlA4 LEU 58 HD23 -0.01 -0.02 -0.24 -0.04 0.89 0.57 2orlA4 TRP 59 H -0.33 0.64 0.22 -0.55 7.97 7.95 2orlA4 TRP 59 HA 0.01 -0.10 0.31 -0.75 4.62 4.08 2orlA4 TRP 59 HB2 -0.11 0.17 0.01 -0.04 3.23 3.25 2orlA4 TRP 59 HB3 -0.11 -0.06 -0.11 -0.04 3.23 2.90 2orlA4 TRP 59 HD1 -0.14 0.13 -0.15 -0.04 7.22 7.03 2orlA4 TRP 59 HE1 -0.15 -0.13 -0.10 -0.04 10.20 9.77 2orlA4 TRP 59 HE3 -0.05 -0.07 -0.16 -0.04 7.59 7.28 2orlA4 TRP 59 HZ2 -0.32 -0.06 -0.02 -0.04 7.44 7.00 2orlA4 TRP 59 HZ3 -0.19 0.00 -0.10 -0.04 7.13 6.80 2orlA4 TRP 59 HH2 -1.52 0.01 -0.05 -0.04 7.19 5.58 2orlA4 ASP 60 H 0.28 0.02 0.20 -0.55 8.40 8.36 2orlA4 ASP 60 HA 0.20 0.22 0.72 -0.75 4.63 5.02 2orlA4 ASP 60 HB2 0.05 0.14 0.07 -0.04 2.71 2.92 2orlA4 ASP 60 HB3 0.07 0.22 0.07 -0.04 2.70 3.02 2orlA4 GLU 61 H -0.04 0.19 0.13 -0.55 8.60 8.34 2orlA4 GLU 61 HA -0.15 0.14 0.48 -0.75 4.29 3.99 2orlA4 GLU 61 HB2 -0.19 0.05 0.15 -0.04 2.09 2.06 2orlA4 GLU 61 HB3 -0.17 -0.00 0.12 -0.04 1.99 1.89 2orlA4 GLU 61 HG2 -0.34 0.03 -0.02 -0.04 2.34 1.98 2orlA4 GLU 61 HG3 -0.33 -0.01 0.02 -0.04 2.34 1.98 2orlA4 ASN 62 H -0.05 0.09 0.04 -0.55 8.53 8.07 2orlA4 ASN 62 HA -0.06 0.13 0.39 -0.75 4.76 4.47 2orlA4 ASN 62 HB2 -0.06 0.04 0.09 -0.04 2.88 2.92 2orlA4 ASN 62 HB3 -0.02 -0.03 0.13 -0.04 2.79 2.83 2orlA4 ASN 62 HD21 -0.00 -0.04 -0.15 -0.04 7.03 6.79 2orlA4 ASN 62 HD22 -0.01 0.06 -0.10 -0.04 7.74 7.66 2orlA4 ASN 63 H 0.04 0.04 -0.16 -0.55 8.53 7.91 2orlA4 ASN 63 HA 0.03 0.10 0.31 -0.75 4.76 4.45 2orlA4 ASN 63 HB2 0.02 0.09 0.06 -0.04 2.88 3.00 2orlA4 ASN 63 HB3 0.10 -0.14 0.10 -0.04 2.79 2.81 2orlA4 ASN 63 HD21 -0.05 0.01 -0.03 -0.04 7.03 6.92 2orlA4 ASN 63 HD22 -0.13 0.02 -0.17 -0.04 7.74 7.42 2orlA4 MET 64 H 0.23 0.36 -0.36 -0.55 8.47 8.15 2orlA4 MET 64 HA 0.39 0.01 0.34 -0.75 4.52 4.51 2orlA4 MET 64 HB2 0.35 0.36 0.17 -0.04 2.15 2.99 2orlA4 MET 64 HB3 0.20 0.01 0.01 -0.04 2.03 2.21 2orlA4 MET 64 HG2 -0.00 -0.04 0.03 -0.04 2.63 2.58 2orlA4 MET 64 HG3 0.20 0.02 -0.02 -0.04 2.56 2.71 2orlA4 MET 64 HE3 0.24 0.00 -0.06 -0.04 2.10 2.24 2orlA4 SER 65 H 0.10 0.33 -0.31 -0.55 8.46 8.04 2orlA4 SER 65 HA 0.10 0.00 0.41 -0.75 4.49 4.25 2orlA4 SER 65 HB2 0.04 0.09 0.03 -0.04 3.95 4.07 2orlA4 SER 65 HB3 0.07 -0.03 0.04 -0.04 3.93 3.97 2orlA4 GLU 66 H 0.06 0.30 -0.14 -0.55 8.60 8.27 2orlA4 GLU 66 HA -0.02 0.04 0.32 -0.75 4.29 3.88 2orlA4 GLU 66 HB2 -0.06 -0.03 0.06 -0.04 2.09 2.02 2orlA4 GLU 66 HB3 -0.04 0.11 0.20 -0.04 1.99 2.22 2orlA4 GLU 66 HG2 -0.51 0.05 -0.42 -0.04 2.34 1.43 2orlA4 GLU 66 HG3 -0.30 0.00 -0.06 -0.04 2.34 1.94 2orlA4 TYR 67 H 0.21 0.38 -0.25 -0.55 8.29 8.08 2orlA4 TYR 67 HA 0.06 0.10 0.36 -0.75 4.56 4.32 2orlA4 TYR 67 HB2 0.34 -0.00 -0.01 -0.04 3.06 3.34 2orlA4 TYR 67 HB3 0.41 0.08 0.06 -0.04 2.98 3.49 2orlA4 TYR 67 HD2 0.30 0.05 -0.07 -0.04 7.15 7.39 2orlA4 TYR 67 HE2 0.11 0.00 -0.03 -0.04 6.85 6.89 2orlA4 LEU 68 H 0.21 0.57 -0.02 -0.55 8.37 8.58 2orlA4 LEU 68 HA -0.05 -0.05 0.36 -0.75 4.35 3.86 2orlA4 LEU 68 HB2 0.10 0.06 0.15 -0.04 1.64 1.91 2orlA4 LEU 68 HB3 0.08 -0.08 -0.00 -0.04 1.64 1.60 2orlA4 LEU 68 HG 0.14 0.26 0.03 -0.04 1.64 2.03 2orlA4 LEU 68 HD13 0.08 -0.03 -0.07 -0.04 0.93 0.87 2orlA4 LEU 68 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.81 2orlA4 THR 69 H 0.05 0.49 -0.31 -0.55 8.28 7.96 2orlA4 THR 69 HA 0.04 0.15 0.09 -0.75 4.39 3.93 2orlA4 THR 69 HB 0.03 0.05 -0.04 -0.04 4.32 4.32 2orlA4 THR 69 HG23 0.03 -0.01 -0.04 -0.04 1.22 1.16 2orlA4 ASN 70 H -0.00 0.25 -0.52 -0.55 8.53 7.72 2orlA4 ASN 70 HA -0.01 0.17 0.49 -0.75 4.76 4.66 2orlA4 ASN 70 HB2 0.02 0.16 -0.30 -0.04 2.88 2.71 2orlA4 ASN 70 HB3 0.04 -0.05 0.06 -0.04 2.79 2.80 2orlA4 ASN 70 HD21 0.02 0.03 -0.01 -0.04 7.03 7.03 2orlA4 ASN 70 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.68 2orlA4 PRO 71 HA -0.23 0.08 0.43 -0.51 4.44 4.21 2orlA4 PRO 71 HB2 -0.02 0.08 0.00 -0.04 2.28 2.30 2orlA4 PRO 71 HB3 -0.79 0.01 0.07 -0.04 2.02 1.28 2orlA4 PRO 71 HG2 0.01 -0.01 0.03 -0.04 2.03 2.02 2orlA4 PRO 71 HG3 0.02 -0.03 0.01 -0.04 2.03 1.98 2orlA4 PRO 71 HD2 -0.02 0.22 -0.10 -0.04 3.68 3.74 2orlA4 PRO 71 HD3 -0.12 0.26 0.04 -0.04 3.65 3.79 2orlA4 LYS 72 H 0.03 0.17 -0.14 -0.55 8.42 7.92 2orlA4 LYS 72 HA 0.08 0.10 0.32 -0.75 4.32 4.07 2orlA4 LYS 72 HB2 0.03 0.02 0.00 -0.04 1.87 1.88 2orlA4 LYS 72 HB3 0.04 0.02 -0.04 -0.04 1.79 1.76 2orlA4 LYS 72 HG2 0.04 -0.00 0.01 -0.04 1.46 1.47 2orlA4 LYS 72 HG3 0.04 -0.01 0.03 -0.04 1.46 1.48 2orlA4 LYS 72 HD2 -0.00 0.04 0.01 -0.04 1.69 1.70 2orlA4 LYS 72 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 2orlA4 LYS 72 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 2orlA4 LYS 72 HE3 0.02 -0.12 -0.03 -0.04 2.99 2.82 2orlA4 LYS 73 H 0.07 0.08 -0.47 -0.55 8.42 7.55 2orlA4 LYS 73 HA 0.07 0.09 0.51 -0.75 4.32 4.24 2orlA4 LYS 73 HB2 0.05 -0.04 0.01 -0.04 1.87 1.85 2orlA4 LYS 73 HB3 0.09 0.10 0.04 -0.04 1.79 1.98 2orlA4 LYS 73 HG2 0.06 -0.02 -0.05 -0.04 1.46 1.42 2orlA4 LYS 73 HG3 0.11 0.04 -0.22 -0.04 1.46 1.35 2orlA4 LYS 73 HD2 0.06 0.02 0.06 -0.04 1.69 1.78 2orlA4 LYS 73 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.65 2orlA4 LYS 73 HE2 0.04 -0.03 0.01 -0.04 2.99 2.97 2orlA4 LYS 73 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.97 2orlA4 TYR 74 H 0.25 0.35 -0.11 -0.55 8.29 8.22 2orlA4 TYR 74 HA 0.09 0.06 0.51 -0.75 4.56 4.46 2orlA4 TYR 74 HB2 0.16 0.07 0.06 -0.04 3.06 3.32 2orlA4 TYR 74 HB3 0.29 -0.02 0.09 -0.04 2.98 3.31 2orlA4 TYR 74 HD2 0.25 -0.00 -0.03 -0.04 7.15 7.32 2orlA4 TYR 74 HE2 -0.04 -0.04 -0.04 -0.04 6.85 6.69 2orlA4 ILE 75 H 0.23 0.63 -0.09 -0.55 8.25 8.47 2orlA4 ILE 75 HA -0.03 0.23 0.68 -0.75 4.18 4.32 2orlA4 ILE 75 HB 0.28 -0.03 0.10 -0.04 1.89 2.20 2orlA4 ILE 75 HG12 -0.14 0.17 -0.21 -0.04 1.49 1.27 2orlA4 ILE 75 HG13 0.36 -0.04 -0.21 -0.04 1.21 1.28 2orlA4 ILE 75 HG23 0.09 -0.02 -0.36 -0.04 0.93 0.60 2orlA4 ILE 75 HD13 0.21 -0.04 -0.03 -0.04 0.88 0.97 2orlA4 PRO 76 HA 0.05 0.16 0.49 -0.51 4.44 4.63 2orlA4 PRO 76 HB2 0.02 -0.05 0.07 -0.04 2.28 2.28 2orlA4 PRO 76 HB3 0.04 0.11 0.09 -0.04 2.02 2.21 2orlA4 PRO 76 HG2 0.01 -0.05 0.09 -0.04 2.03 2.03 2orlA4 PRO 76 HG3 0.01 0.06 0.02 -0.04 2.03 2.09 2orlA4 PRO 76 HD2 -0.02 0.09 0.03 -0.04 3.68 3.74 2orlA4 PRO 76 HD3 0.02 0.30 -0.49 -0.04 3.65 3.44 2orlA4 GLY 77 H 0.06 0.18 0.30 -0.55 8.43 8.42 2orlA4 GLY 77 HA2 0.04 0.03 0.28 -0.51 4.01 3.85 2orlA4 GLY 77 HA3 0.04 0.16 0.85 -0.51 4.01 4.54 2orlA4 THR 78 H 0.09 0.27 0.13 -0.55 8.28 8.22 2orlA4 THR 78 HA 0.11 -0.02 0.61 -0.75 4.39 4.34 2orlA4 THR 78 HB 0.17 0.21 0.01 -0.04 4.32 4.67 2orlA4 THR 78 HG23 0.21 -0.12 -0.14 -0.04 1.22 1.13 2orlA4 LYS 79 H 0.13 0.07 0.17 -0.55 8.42 8.23 2orlA4 LYS 79 HA 0.06 0.12 0.25 -0.75 4.32 4.00 2orlA4 LYS 79 HB2 0.10 -0.04 0.12 -0.04 1.87 2.02 2orlA4 LYS 79 HB3 0.06 0.10 0.13 -0.04 1.79 2.04 2orlA4 LYS 79 HG2 0.03 0.04 0.05 -0.04 1.46 1.55 2orlA4 LYS 79 HG3 0.05 -0.13 0.11 -0.04 1.46 1.45 2orlA4 LYS 79 HD2 0.04 0.10 0.07 -0.04 1.69 1.86 2orlA4 LYS 79 HD3 -0.02 0.02 0.03 -0.04 1.68 1.67 2orlA4 LYS 79 HE2 -0.16 0.07 -0.04 -0.04 2.99 2.82 2orlA4 LYS 79 HE3 -0.02 -0.17 -0.04 -0.04 2.99 2.73 2orlA4 MET 80 H 0.16 -0.01 -0.50 -0.55 8.47 7.58 2orlA4 MET 80 HA 0.10 0.14 0.66 -0.75 4.52 4.66 2orlA4 MET 80 HB2 0.21 0.05 0.03 -0.04 2.15 2.39 2orlA4 MET 80 HB3 0.25 -0.01 0.09 -0.04 2.03 2.32 2orlA4 MET 80 HG2 0.13 -0.02 0.06 -0.04 2.63 2.77 2orlA4 MET 80 HG3 0.18 -0.10 -0.09 -0.04 2.56 2.50 2orlA4 MET 80 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 2orlA4 ALA 81 H 0.08 0.43 0.16 -0.55 8.40 8.52 2orlA4 ALA 81 HA 0.05 0.12 0.43 -0.75 4.34 4.19 2orlA4 ALA 81 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 2orlA4 PHE 82 H 0.20 0.05 -0.57 -0.55 8.34 7.46 2orlA4 PHE 82 HA -0.02 0.09 0.25 -0.75 4.62 4.19 2orlA4 PHE 82 HB2 -0.02 0.03 0.07 -0.04 3.15 3.19 2orlA4 PHE 82 HB3 -0.02 -0.02 0.02 -0.04 3.06 3.00 2orlA4 PHE 82 HD2 -0.05 0.04 0.02 -0.04 7.28 7.26 2orlA4 PHE 82 HE2 -0.04 -0.02 0.01 -0.04 7.38 7.28 2orlA4 PHE 82 HZ -0.03 -0.03 -0.09 -0.04 7.32 7.13 2orlA4 GLY 83 H -0.03 0.08 -0.27 -0.55 8.43 7.67 2orlA4 GLY 83 HA2 -0.14 0.01 0.36 -0.51 4.01 3.73 2orlA4 GLY 83 HA3 -0.38 0.23 0.89 -0.51 4.01 4.24 2orlA4 GLY 84 H -0.56 0.04 -0.28 -0.55 8.43 7.09 2orlA4 GLY 84 HA2 0.22 0.02 0.34 -0.51 4.01 4.08 2orlA4 GLY 84 HA3 0.01 0.25 0.51 -0.51 4.01 4.27 2orlA4 LEU 85 H 0.24 0.36 0.11 -0.55 8.37 8.54 2orlA4 LEU 85 HA 0.12 -0.01 0.45 -0.75 4.35 4.16 2orlA4 LEU 85 HB2 0.12 0.01 0.06 -0.04 1.64 1.79 2orlA4 LEU 85 HB3 0.11 -0.04 -0.01 -0.04 1.64 1.66 2orlA4 LEU 85 HG 0.37 -0.00 0.01 -0.04 1.64 1.98 2orlA4 LEU 85 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.88 2orlA4 LEU 85 HD23 0.22 0.00 -0.07 -0.04 0.89 1.00 2orlA4 LYS 86 H 0.02 0.30 0.33 -0.55 8.42 8.52 2orlA4 LYS 86 HA 0.02 0.14 0.36 -0.75 4.32 4.09 2orlA4 LYS 86 HB2 0.00 -0.09 0.10 -0.04 1.87 1.84 2orlA4 LYS 86 HB3 0.01 -0.03 0.09 -0.04 1.79 1.82 2orlA4 LYS 86 HG2 -0.02 0.36 0.19 -0.04 1.46 1.94 2orlA4 LYS 86 HG3 -0.03 -0.06 0.08 -0.04 1.46 1.41 2orlA4 LYS 86 HD2 -0.01 -0.10 0.05 -0.04 1.69 1.59 2orlA4 LYS 86 HD3 0.00 0.04 0.04 -0.04 1.68 1.72 2orlA4 LYS 86 HE2 -0.04 -0.09 0.07 -0.04 2.99 2.89 2orlA4 LYS 86 HE3 -0.01 -0.10 0.08 -0.04 2.99 2.91 2orlA4 LYS 87 H 0.04 0.06 -0.18 -0.55 8.42 7.79 2orlA4 LYS 87 HA 0.03 0.11 0.61 -0.75 4.32 4.31 2orlA4 LYS 87 HB2 0.04 -0.10 0.10 -0.04 1.87 1.87 2orlA4 LYS 87 HB3 0.02 -0.02 0.03 -0.04 1.79 1.78 2orlA4 LYS 87 HG2 0.02 0.08 0.01 -0.04 1.46 1.52 2orlA4 LYS 87 HG3 0.03 -0.01 0.06 -0.04 1.46 1.50 2orlA4 LYS 87 HD2 0.03 -0.09 0.02 -0.04 1.69 1.61 2orlA4 LYS 87 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 2orlA4 LYS 87 HE2 0.01 0.04 0.00 -0.04 2.99 3.01 2orlA4 LYS 87 HE3 0.03 0.03 0.01 -0.04 2.99 3.02 2orlA4 GLU 88 H 0.03 0.26 0.19 -0.55 8.60 8.54 2orlA4 GLU 88 HA 0.07 0.12 0.30 -0.75 4.29 4.02 2orlA4 GLU 88 HB2 0.04 0.13 0.13 -0.04 2.09 2.36 2orlA4 GLU 88 HB3 0.04 -0.05 0.16 -0.04 1.99 2.09 2orlA4 GLU 88 HG2 0.08 -0.01 -0.20 -0.04 2.34 2.17 2orlA4 GLU 88 HG3 0.08 0.01 -0.01 -0.04 2.34 2.37 2orlA4 LYS 89 H 0.03 0.15 0.00 -0.55 8.42 8.04 2orlA4 LYS 89 HA 0.00 0.10 0.43 -0.75 4.32 4.10 2orlA4 LYS 89 HB2 0.01 -0.00 0.04 -0.04 1.87 1.87 2orlA4 LYS 89 HB3 -0.01 0.06 0.09 -0.04 1.79 1.89 2orlA4 LYS 89 HG2 0.01 -0.12 0.15 -0.04 1.46 1.46 2orlA4 LYS 89 HG3 0.00 0.06 0.06 -0.04 1.46 1.54 2orlA4 LYS 89 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 2orlA4 LYS 89 HD3 -0.01 0.02 0.07 -0.04 1.68 1.71 2orlA4 LYS 89 HE2 0.02 -0.14 0.06 -0.04 2.99 2.89 2orlA4 LYS 89 HE3 0.01 0.04 0.03 -0.04 2.99 3.03 2orlA4 ASP 90 H 0.03 0.06 -0.39 -0.55 8.40 7.56 2orlA4 ASP 90 HA 0.03 0.03 0.29 -0.75 4.63 4.23 2orlA4 ASP 90 HB2 0.04 -0.09 0.03 -0.04 2.71 2.65 2orlA4 ASP 90 HB3 0.06 0.14 0.02 -0.04 2.70 2.89 2orlA4 ARG 91 H 0.08 0.44 -0.13 -0.55 8.46 8.30 2orlA4 ARG 91 HA 0.11 -0.01 0.53 -0.75 4.34 4.20 2orlA4 ARG 91 HB2 0.12 0.07 0.03 -0.04 1.90 2.09 2orlA4 ARG 91 HB3 0.12 -0.07 0.03 -0.04 1.80 1.83 2orlA4 ARG 91 HG2 0.09 -0.10 -0.03 -0.04 1.67 1.59 2orlA4 ARG 91 HG3 0.08 0.22 0.01 -0.04 1.67 1.94 2orlA4 ARG 91 HD2 0.09 -0.13 -0.06 -0.04 3.22 3.07 2orlA4 ARG 91 HD3 0.08 0.54 -0.08 -0.04 3.22 3.72 2orlA4 ASN 92 H 0.11 0.56 -0.11 -0.55 8.53 8.54 2orlA4 ASN 92 HA 0.43 -0.04 0.39 -0.75 4.76 4.79 2orlA4 ASN 92 HB2 -0.04 0.26 0.31 -0.04 2.88 3.37 2orlA4 ASN 92 HB3 -0.34 0.43 0.19 -0.04 2.79 3.03 2orlA4 ASN 92 HD21 -0.08 0.01 0.16 -0.04 7.03 7.08 2orlA4 ASN 92 HD22 0.01 0.53 0.31 -0.04 7.74 8.54 2orlA4 ASP 93 H 0.02 0.43 -0.08 -0.55 8.40 8.23 2orlA4 ASP 93 HA 0.03 -0.08 0.49 -0.75 4.63 4.31 2orlA4 ASP 93 HB2 -0.00 0.17 0.10 -0.04 2.71 2.94 2orlA4 ASP 93 HB3 0.02 0.06 -0.02 -0.04 2.70 2.72 2orlA4 LEU 94 H 0.10 0.40 -0.16 -0.55 8.37 8.17 2orlA4 LEU 94 HA 0.15 -0.06 0.48 -0.75 4.35 4.17 2orlA4 LEU 94 HB2 0.12 0.15 0.29 -0.04 1.64 2.15 2orlA4 LEU 94 HB3 0.15 -0.01 0.04 -0.04 1.64 1.78 2orlA4 LEU 94 HG 0.10 -0.01 0.15 -0.04 1.64 1.84 2orlA4 LEU 94 HD13 0.08 0.02 -0.06 -0.04 0.93 0.93 2orlA4 LEU 94 HD23 0.24 -0.09 0.11 -0.04 0.89 1.10 2orlA4 ILE 95 H 0.19 0.66 -0.19 -0.55 8.25 8.36 2orlA4 ILE 95 HA 0.17 0.01 0.39 -0.75 4.18 3.99 2orlA4 ILE 95 HB 0.32 0.18 0.18 -0.04 1.89 2.52 2orlA4 ILE 95 HG12 0.12 -0.05 0.00 -0.04 1.49 1.52 2orlA4 ILE 95 HG13 0.17 0.15 0.03 -0.04 1.21 1.52 2orlA4 ILE 95 HG23 -0.10 -0.02 -0.06 -0.04 0.93 0.71 2orlA4 ILE 95 HD13 0.08 -0.01 -0.07 -0.04 0.88 0.84 2orlA4 THR 96 H 0.20 0.37 -0.07 -0.55 8.28 8.23 2orlA4 THR 96 HA 0.09 0.05 0.31 -0.75 4.39 4.08 2orlA4 THR 96 HB 0.10 -0.04 -0.05 -0.04 4.32 4.29 2orlA4 THR 96 HG23 0.07 0.06 -0.12 -0.04 1.22 1.19 2orlA4 TYR 97 H 0.20 0.42 -0.28 -0.55 8.29 8.08 2orlA4 TYR 97 HA -0.01 -0.03 0.37 -0.75 4.56 4.13 2orlA4 TYR 97 HB2 0.00 -0.12 0.05 -0.04 3.06 2.95 2orlA4 TYR 97 HB3 -0.01 0.17 0.11 -0.04 2.98 3.22 2orlA4 TYR 97 HD2 -0.10 -0.06 0.00 -0.04 7.15 6.95 2orlA4 TYR 97 HE2 -0.21 -0.01 -0.04 -0.04 6.85 6.55 2orlA4 LEU 98 H 0.09 0.50 0.03 -0.55 8.37 8.44 2orlA4 LEU 98 HA -0.28 0.05 0.46 -0.75 4.35 3.83 2orlA4 LEU 98 HB2 0.06 0.10 0.17 -0.04 1.64 1.93 2orlA4 LEU 98 HB3 0.32 0.03 0.08 -0.04 1.64 2.03 2orlA4 LEU 98 HG -0.12 -0.02 0.01 -0.04 1.64 1.47 2orlA4 LEU 98 HD13 -0.38 -0.00 0.00 -0.04 0.93 0.51 2orlA4 LEU 98 HD23 -0.18 0.00 -0.01 -0.04 0.89 0.66 2orlA4 LYS 99 H 0.10 0.74 -0.01 -0.55 8.42 8.70 2orlA4 LYS 99 HA -0.05 -0.01 0.40 -0.75 4.32 3.90 2orlA4 LYS 99 HB2 -0.37 -0.08 0.04 -0.04 1.87 1.43 2orlA4 LYS 99 HB3 -0.06 0.31 0.05 -0.04 1.79 2.06 2orlA4 LYS 99 HG2 -0.03 0.11 -0.12 -0.04 1.46 1.38 2orlA4 LYS 99 HG3 -0.10 -0.01 -0.13 -0.04 1.46 1.17 2orlA4 LYS 99 HD2 -0.06 -0.05 -0.10 -0.04 1.69 1.43 2orlA4 LYS 99 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 2orlA4 LYS 99 HE2 -0.08 -0.04 -0.03 -0.04 2.99 2.80 2orlA4 LYS 99 HE3 -0.06 0.04 -0.04 -0.04 2.99 2.89 2orlA4 LYS 100 H -0.01 0.48 -0.33 -0.55 8.42 8.00 2orlA4 LYS 100 HA -0.01 0.03 0.37 -0.75 4.32 3.96 2orlA4 LYS 100 HB2 0.02 0.32 0.22 -0.04 1.87 2.40 2orlA4 LYS 100 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.79 2orlA4 LYS 100 HG2 0.03 -0.14 0.05 -0.04 1.46 1.35 2orlA4 LYS 100 HG3 0.01 -0.00 0.05 -0.04 1.46 1.48 2orlA4 LYS 100 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.64 2orlA4 LYS 100 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 2orlA4 LYS 100 HE2 -0.00 0.00 0.03 -0.04 2.99 2.98 2orlA4 LYS 100 HE3 -0.00 -0.02 0.08 -0.04 2.99 3.00 2orlA4 ALA 101 H -0.11 0.33 -0.21 -0.55 8.40 7.86 2orlA4 ALA 101 HA -0.06 0.04 0.55 -0.75 4.34 4.12 2orlA4 ALA 101 HB3 -0.29 0.01 0.13 -0.04 1.41 1.22 2orlA4 THR 102 H 0.05 0.47 -0.00 -0.55 8.28 8.25 2orlA4 THR 102 HA -0.02 0.06 0.59 -0.75 4.39 4.27 2orlA4 THR 102 HB 0.25 0.05 0.10 -0.04 4.32 4.67 2orlA4 THR 102 HG23 0.10 -0.03 0.00 -0.04 1.22 1.26 2orlA4 GLU 103 H 0.02 0.46 -0.09 -0.55 8.60 8.45 2orlA4 GLU 103 HA 0.00 0.22 0.64 -0.75 4.29 4.40 2orlA4 GLU 103 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.04 2orlA4 GLU 103 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.94 2orlA4 GLU 103 HG2 -0.05 -0.08 -0.03 -0.04 2.34 2.14 2orlA4 GLU 103 HG3 -0.01 0.30 0.16 -0.04 2.34 2.75