============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 6 0.900 4.494 30.141 21.217 -99.200 -91.000 HIS 11 0.900 5.640 30.316 34.900 -99.200 -91.000 TRP 20 1.040 3.994 19.180 23.639 -99.200 -91.000 TRP6 20 1.020 5.991 18.015 23.122 -99.200 -91.000 TYR 39 0.840 15.207 25.420 25.703 -99.200 -91.000 PHE 50 1.000 11.795 29.961 17.451 -99.200 -91.000 PHE 57 1.000 14.624 20.526 24.106 -99.200 -91.000 PHE 72 1.000 0.009 37.330 16.438 -99.200 -91.000 PHE 81 1.000 2.760 35.484 21.353 -99.200 -91.000 PHE 86 1.000 0.896 43.300 15.791 -99.200 -91.000 PHE 98 1.000 9.722 37.543 32.052 -99.200 -91.000 HIS 104 0.900 4.855 33.030 25.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ik8B1 ARG 54 H -0.03 0.13 0.11 -0.55 8.46 8.12 3ik8B1 ARG 54 HA 0.01 -0.01 0.15 -0.75 4.34 3.73 3ik8B1 ARG 54 HB2 -0.09 -0.05 -0.12 -0.04 1.90 1.61 3ik8B1 ARG 54 HB3 -0.14 -0.04 -0.05 -0.04 1.80 1.53 3ik8B1 ARG 54 HG2 0.04 -0.05 -0.16 -0.04 1.67 1.46 3ik8B1 ARG 54 HG3 -0.00 0.00 -0.08 -0.04 1.67 1.56 3ik8B1 ARG 54 HD2 0.04 -0.04 -0.36 -0.04 3.22 2.82 3ik8B1 ARG 54 HD3 0.04 0.00 -0.12 -0.04 3.22 3.11 3ik8B1 VAL 55 H -0.55 0.57 0.33 -0.55 8.24 8.04 3ik8B1 VAL 55 HA -0.39 0.19 0.58 -0.75 4.13 3.75 3ik8B1 VAL 55 HB -0.54 0.10 0.04 -0.04 2.12 1.68 3ik8B1 VAL 55 HG13 -0.89 0.01 -0.03 -0.04 0.97 0.02 3ik8B1 VAL 55 HG23 -1.26 -0.03 -0.14 -0.04 0.95 -0.52 3ik8B1 ARG 56 H -0.27 0.61 0.16 -0.55 8.46 8.41 3ik8B1 ARG 56 HA -0.19 0.25 1.00 -0.75 4.34 4.65 3ik8B1 ARG 56 HB2 -0.11 -0.00 -0.02 -0.04 1.90 1.72 3ik8B1 ARG 56 HB3 -0.09 -0.19 -0.02 -0.04 1.80 1.45 3ik8B1 ARG 56 HG2 -0.01 0.04 -0.21 -0.04 1.67 1.44 3ik8B1 ARG 56 HG3 -0.03 0.01 -0.35 -0.04 1.67 1.26 3ik8B1 ARG 56 HD2 -0.03 0.01 -0.12 -0.04 3.22 3.04 3ik8B1 ARG 56 HD3 -0.02 0.00 -0.17 -0.04 3.22 2.99 3ik8B1 CYS 57 H 0.07 0.50 0.23 -0.55 8.50 8.75 3ik8B1 CYS 57 HA -0.01 0.09 1.23 -0.75 4.58 5.14 3ik8B1 CYS 57 HB2 0.40 -0.04 -0.06 -0.04 2.97 3.22 3ik8B1 CYS 57 HB3 0.14 0.14 0.01 -0.04 2.97 3.21 3ik8B1 SER 58 H 0.02 0.73 0.39 -0.55 8.46 9.06 3ik8B1 SER 58 HA 0.22 0.17 0.69 -0.75 4.49 4.82 3ik8B1 SER 58 HB2 -0.03 -0.01 0.07 -0.04 3.95 3.94 3ik8B1 SER 58 HB3 0.45 0.08 -0.04 -0.04 3.93 4.38 3ik8B1 HIS 59 H 0.52 0.50 0.24 -0.55 8.41 9.13 3ik8B1 HIS 59 HA 0.60 0.15 0.52 -0.75 4.63 5.14 3ik8B1 HIS 59 HB2 0.42 0.05 0.03 -0.04 3.26 3.73 3ik8B1 HIS 59 HB3 0.43 0.03 -0.24 -0.04 3.20 3.37 3ik8B1 HIS 59 HD2 0.18 0.22 -0.02 -0.04 6.97 7.30 3ik8B1 HIS 59 HE1 0.03 -0.04 -0.15 -0.04 7.75 7.54 3ik8B1 LEU 60 H 0.29 0.66 0.22 -0.55 8.37 8.99 3ik8B1 LEU 60 HA -0.19 0.13 0.83 -0.75 4.35 4.37 3ik8B1 LEU 60 HB2 -0.35 0.03 -0.06 -0.04 1.64 1.21 3ik8B1 LEU 60 HB3 0.00 -0.07 0.13 -0.04 1.64 1.66 3ik8B1 LEU 60 HG -0.21 0.04 -0.07 -0.04 1.64 1.35 3ik8B1 LEU 60 HD13 -0.39 0.01 -0.24 -0.04 0.93 0.26 3ik8B1 LEU 60 HD23 -0.03 0.01 -0.36 -0.04 0.89 0.46 3ik8B1 LEU 61 H -0.26 0.13 0.11 -0.55 8.37 7.81 3ik8B1 LEU 61 HA -0.20 0.34 1.05 -0.75 4.35 4.78 3ik8B1 LEU 61 HB2 -0.40 0.01 -0.12 -0.04 1.64 1.10 3ik8B1 LEU 61 HB3 -0.25 -0.10 0.02 -0.04 1.64 1.28 3ik8B1 LEU 61 HG -0.16 -0.03 -0.68 -0.04 1.64 0.73 3ik8B1 LEU 61 HD13 -0.54 0.05 -0.47 -0.04 0.93 -0.06 3ik8B1 LEU 61 HD23 -0.06 0.01 -0.28 -0.04 0.89 0.52 3ik8B1 VAL 62 H -0.06 0.83 0.21 -0.55 8.24 8.68 3ik8B1 VAL 62 HA -0.01 0.12 1.01 -0.75 4.13 4.49 3ik8B1 VAL 62 HB 0.05 -0.04 0.15 -0.04 2.12 2.23 3ik8B1 VAL 62 HG13 0.04 0.05 0.05 -0.04 0.97 1.06 3ik8B1 VAL 62 HG23 0.16 0.01 -0.21 -0.04 0.95 0.87 3ik8B1 LYS 63 H -0.06 0.13 0.09 -0.55 8.42 8.03 3ik8B1 LYS 63 HA -0.16 0.13 0.81 -0.75 4.32 4.34 3ik8B1 LYS 63 HB2 -0.09 -0.04 0.06 -0.04 1.87 1.76 3ik8B1 LYS 63 HB3 -0.12 0.02 0.13 -0.04 1.79 1.78 3ik8B1 LYS 63 HG2 -0.12 0.29 0.14 -0.04 1.46 1.73 3ik8B1 LYS 63 HG3 -0.09 -0.15 -0.07 -0.04 1.46 1.11 3ik8B1 LYS 63 HD2 -0.07 -0.02 0.05 -0.04 1.69 1.61 3ik8B1 LYS 63 HD3 -0.07 0.05 0.19 -0.04 1.68 1.81 3ik8B1 LYS 63 HE2 -0.05 -0.05 0.10 -0.04 2.99 2.95 3ik8B1 LYS 63 HE3 -0.02 -0.10 -0.00 -0.04 2.99 2.83 3ik8B1 HIS 64 H -0.32 0.29 0.21 -0.55 8.41 8.05 3ik8B1 HIS 64 HA -0.01 0.15 0.43 -0.75 4.63 4.44 3ik8B1 HIS 64 HB2 0.01 -0.10 -0.10 -0.04 3.26 3.04 3ik8B1 HIS 64 HB3 0.01 0.10 -0.33 -0.04 3.20 2.93 3ik8B1 HIS 64 HD2 0.03 0.12 -0.17 -0.04 6.97 6.90 3ik8B1 HIS 64 HE1 0.07 0.14 -0.22 -0.04 7.75 7.69 3ik8B1 SER 65 H 0.10 0.82 0.10 -0.55 8.46 8.94 3ik8B1 SER 65 HA 0.02 0.25 0.47 -0.75 4.49 4.48 3ik8B1 SER 65 HB2 0.04 0.00 0.05 -0.04 3.95 4.00 3ik8B1 SER 65 HB3 0.03 0.13 0.06 -0.04 3.93 4.11 3ik8B1 GLN 66 H 0.33 -0.07 -0.30 -0.55 8.47 7.88 3ik8B1 GLN 66 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.90 3ik8B1 GLN 66 HE22 0.03 0.01 0.03 -0.04 7.69 7.73 3ik8B1 GLN 66 HA 0.07 0.28 0.97 -0.75 4.36 4.93 3ik8B1 GLN 66 HB2 0.37 -0.15 0.00 -0.04 2.15 2.33 3ik8B1 GLN 66 HB3 0.18 0.03 0.05 -0.04 2.02 2.24 3ik8B1 GLN 66 HG2 0.09 -0.06 -0.08 -0.04 2.40 2.32 3ik8B1 GLN 66 HG3 0.08 -0.05 0.01 -0.04 2.39 2.38 3ik8B1 SER 67 H -0.14 0.45 -0.26 -0.55 8.46 7.96 3ik8B1 SER 67 HA -0.19 0.09 0.32 -0.75 4.49 3.95 3ik8B1 SER 67 HB2 -0.15 0.06 0.01 -0.04 3.95 3.83 3ik8B1 SER 67 HB3 -0.13 0.01 -0.02 -0.04 3.93 3.74 3ik8B1 ARG 68 H -0.03 0.35 0.28 -0.55 8.46 8.50 3ik8B1 ARG 68 HA -0.00 0.08 0.46 -0.75 4.34 4.13 3ik8B1 ARG 68 HB2 0.01 -0.00 0.08 -0.04 1.90 1.94 3ik8B1 ARG 68 HB3 -0.01 -0.07 0.04 -0.04 1.80 1.72 3ik8B1 ARG 68 HG2 0.00 -0.05 -0.01 -0.04 1.67 1.57 3ik8B1 ARG 68 HG3 0.00 0.05 0.02 -0.04 1.67 1.70 3ik8B1 ARG 68 HD2 0.01 0.07 0.08 -0.04 3.22 3.34 3ik8B1 ARG 68 HD3 0.01 -0.08 0.03 -0.04 3.22 3.15 3ik8B1 ARG 69 H -0.03 0.03 -0.20 -0.55 8.46 7.70 3ik8B1 ARG 69 HA -0.02 0.24 0.80 -0.75 4.34 4.62 3ik8B1 ARG 69 HB2 -0.01 -0.01 -0.05 -0.04 1.90 1.79 3ik8B1 ARG 69 HB3 -0.01 -0.06 0.19 -0.04 1.80 1.88 3ik8B1 PRO 70 HA -0.07 0.01 0.48 -0.51 4.44 4.36 3ik8B1 PRO 70 HB2 -0.03 0.00 0.20 -0.04 2.28 2.41 3ik8B1 PRO 70 HB3 -0.04 0.10 0.08 -0.04 2.02 2.12 3ik8B1 PRO 70 HG2 -0.02 -0.04 0.07 -0.04 2.03 2.00 3ik8B1 PRO 70 HG3 -0.01 0.09 0.07 -0.04 2.03 2.14 3ik8B1 PRO 70 HD2 -0.02 0.06 0.08 -0.04 3.68 3.77 3ik8B1 PRO 70 HD3 -0.02 0.42 -0.34 -0.04 3.65 3.67 3ik8B1 SER 71 H -0.04 0.73 -0.07 -0.55 8.46 8.53 3ik8B1 SER 71 HA -0.04 0.10 0.56 -0.75 4.49 4.36 3ik8B1 SER 71 HB2 -0.02 0.16 -0.17 -0.04 3.95 3.88 3ik8B1 SER 71 HB3 -0.01 -0.08 -0.14 -0.04 3.93 3.66 3ik8B1 SER 72 H -0.05 0.71 0.26 -0.55 8.46 8.83 3ik8B1 SER 72 HA 0.02 0.14 0.60 -0.75 4.49 4.50 3ik8B1 SER 72 HB2 -0.11 0.20 0.29 -0.04 3.95 4.29 3ik8B1 SER 72 HB3 -0.13 0.07 -0.21 -0.04 3.93 3.62 3ik8B1 TRP 73 H 0.25 0.23 0.11 -0.55 7.97 8.01 3ik8B1 TRP 73 HE1 -0.04 0.38 -0.07 -0.04 10.20 10.43 3ik8B1 TRP 73 HA -0.01 0.09 0.43 -0.75 4.62 4.37 3ik8B1 TRP 73 HB2 -0.02 0.05 0.02 -0.04 3.23 3.24 3ik8B1 TRP 73 HB3 -0.01 -0.02 0.08 -0.04 3.23 3.23 3ik8B1 TRP 73 HD1 -0.02 -0.08 -0.16 -0.04 7.22 6.92 3ik8B1 TRP 73 HE3 -0.02 -0.04 -0.24 -0.04 7.59 7.25 3ik8B1 TRP 73 HZ2 -0.08 0.06 -0.18 -0.04 7.44 7.21 3ik8B1 TRP 73 HZ3 -0.04 -0.04 -0.03 -0.04 7.13 6.98 3ik8B1 TRP 73 HH2 -0.09 0.18 0.03 -0.04 7.19 7.25 3ik8B1 ARG 74 H -0.80 -0.03 -0.41 -0.55 8.46 6.67 3ik8B1 ARG 74 HA -0.48 0.16 0.60 -0.75 4.34 3.87 3ik8B1 ARG 74 HB2 -0.53 -0.08 -0.07 -0.04 1.90 1.18 3ik8B1 ARG 74 HB3 -0.46 0.02 -0.04 -0.04 1.80 1.28 3ik8B1 ARG 74 HG2 -2.17 0.09 -0.06 -0.04 1.67 -0.51 3ik8B1 ARG 74 HG3 -2.01 -0.06 -0.08 -0.04 1.67 -0.52 3ik8B1 ARG 74 HD2 -0.42 0.13 -0.30 -0.04 3.22 2.59 3ik8B1 ARG 74 HD3 -0.38 -0.11 -0.09 -0.04 3.22 2.60 3ik8B1 GLN 75 H -0.22 0.07 -0.24 -0.55 8.47 7.53 3ik8B1 GLN 75 HE21 -0.05 0.05 0.01 -0.04 6.97 6.94 3ik8B1 GLN 75 HE22 -0.05 -0.08 0.01 -0.04 7.69 7.53 3ik8B1 GLN 75 HA -0.08 0.16 0.55 -0.75 4.36 4.24 3ik8B1 GLN 75 HB2 -0.10 -0.07 -0.18 -0.04 2.15 1.76 3ik8B1 GLN 75 HB3 -0.06 0.01 -0.06 -0.04 2.02 1.87 3ik8B1 GLN 75 HG2 -0.08 0.12 -0.02 -0.04 2.40 2.37 3ik8B1 GLN 75 HG3 -0.16 -0.08 -0.68 -0.04 2.39 1.43 3ik8B1 GLU 76 H -0.03 0.21 0.07 -0.55 8.60 8.31 3ik8B1 GLU 76 HA -0.02 0.08 0.57 -0.75 4.29 4.17 3ik8B1 GLU 76 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.12 3ik8B1 GLU 76 HB3 -0.01 0.03 0.02 -0.04 1.99 2.00 3ik8B1 GLU 76 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 3ik8B1 GLU 76 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 3ik8B1 GLN 77 H -0.03 0.03 -0.42 -0.55 8.47 7.50 3ik8B1 GLN 77 HE21 -0.01 0.04 -0.03 -0.04 6.97 6.94 3ik8B1 GLN 77 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.67 3ik8B1 GLN 77 HA -0.02 0.38 0.85 -0.75 4.36 4.82 3ik8B1 GLN 77 HB2 -0.01 0.03 -0.13 -0.04 2.15 1.99 3ik8B1 GLN 77 HB3 -0.02 -0.08 0.08 -0.04 2.02 1.96 3ik8B1 GLN 77 HG2 -0.01 -0.05 -0.08 -0.04 2.40 2.22 3ik8B1 GLN 77 HG3 -0.01 -0.00 -0.42 -0.04 2.39 1.91 3ik8B1 ILE 78 H -0.03 0.92 0.05 -0.55 8.25 8.64 3ik8B1 ILE 78 HA -0.04 0.00 0.60 -0.75 4.18 3.99 3ik8B1 ILE 78 HB -0.05 0.06 -0.07 -0.04 1.89 1.79 3ik8B1 ILE 78 HG12 -0.06 0.10 -0.41 -0.04 1.49 1.07 3ik8B1 ILE 78 HG13 -0.08 0.01 -0.30 -0.04 1.21 0.80 3ik8B1 ILE 78 HG23 -0.03 -0.05 -0.32 -0.04 0.93 0.48 3ik8B1 ILE 78 HD13 -0.11 -0.02 -0.16 -0.04 0.88 0.56 3ik8B1 THR 79 H -0.02 0.33 0.12 -0.55 8.28 8.16 3ik8B1 THR 79 HA 0.00 0.21 0.79 -0.75 4.39 4.64 3ik8B1 THR 79 HB -0.00 -0.02 0.06 -0.04 4.32 4.32 3ik8B1 THR 79 HG23 -0.01 0.05 -0.07 -0.04 1.22 1.15 3ik8B1 ARG 80 H -0.00 0.06 -0.12 -0.55 8.46 7.84 3ik8B1 ARG 80 HA 0.00 0.07 0.37 -0.75 4.34 4.03 3ik8B1 ARG 80 HB2 -0.00 -0.02 0.05 -0.04 1.90 1.89 3ik8B1 ARG 80 HB3 -0.01 0.04 0.07 -0.04 1.80 1.86 3ik8B1 ARG 80 HG2 0.02 -0.02 -0.07 -0.04 1.67 1.56 3ik8B1 ARG 80 HG3 0.08 -0.10 -0.29 -0.04 1.67 1.31 3ik8B1 ARG 80 HD2 0.04 0.20 -0.02 -0.04 3.22 3.40 3ik8B1 ARG 80 HD3 0.01 -0.07 -0.22 -0.04 3.22 2.89 3ik8B1 THR 81 H 0.01 0.11 0.20 -0.55 8.28 8.05 3ik8B1 THR 81 HA 0.04 0.16 0.67 -0.75 4.39 4.51 3ik8B1 THR 81 HB -0.01 -0.02 0.15 -0.04 4.32 4.40 3ik8B1 THR 81 HG23 0.00 0.06 0.07 -0.04 1.22 1.32 3ik8B1 GLN 82 H -0.06 0.23 0.16 -0.55 8.47 8.25 3ik8B1 GLN 82 HE21 0.13 0.03 -0.08 -0.04 6.97 7.02 3ik8B1 GLN 82 HE22 -0.02 0.03 -0.08 -0.04 7.69 7.58 3ik8B1 GLN 82 HA -0.42 0.11 0.36 -0.75 4.36 3.65 3ik8B1 GLN 82 HB2 -0.43 0.04 0.11 -0.04 2.15 1.83 3ik8B1 GLN 82 HB3 -0.17 0.01 0.10 -0.04 2.02 1.92 3ik8B1 GLN 82 HG2 -0.54 -0.03 0.00 -0.04 2.40 1.79 3ik8B1 GLN 82 HG3 -0.46 0.08 -0.04 -0.04 2.39 1.93 3ik8B1 GLU 83 H -0.05 0.12 -0.10 -0.55 8.60 8.03 3ik8B1 GLU 83 HA 0.00 0.10 0.45 -0.75 4.29 4.09 3ik8B1 GLU 83 HB2 -0.02 0.05 0.08 -0.04 2.09 2.17 3ik8B1 GLU 83 HB3 -0.02 -0.05 0.07 -0.04 1.99 1.94 3ik8B1 GLU 83 HG2 -0.01 0.05 -0.03 -0.04 2.34 2.31 3ik8B1 GLU 83 HG3 -0.01 0.02 -0.23 -0.04 2.34 2.08 3ik8B1 GLU 84 H -0.02 0.03 -0.34 -0.55 8.60 7.73 3ik8B1 GLU 84 HA -0.03 0.07 0.46 -0.75 4.29 4.03 3ik8B1 GLU 84 HB2 -0.01 0.08 0.14 -0.04 2.09 2.27 3ik8B1 GLU 84 HB3 -0.02 0.04 -0.01 -0.04 1.99 1.95 3ik8B1 GLU 84 HG2 -0.03 0.07 0.04 -0.04 2.34 2.39 3ik8B1 GLU 84 HG3 -0.02 -0.07 0.04 -0.04 2.34 2.25 3ik8B1 ALA 85 H -0.00 0.50 -0.17 -0.55 8.40 8.18 3ik8B1 ALA 85 HA 0.01 0.05 0.45 -0.75 4.34 4.09 3ik8B1 ALA 85 HB3 0.10 0.05 0.01 -0.04 1.41 1.53 3ik8B1 LEU 86 H -0.00 0.60 -0.05 -0.55 8.37 8.37 3ik8B1 LEU 86 HA -0.03 -0.03 0.33 -0.75 4.35 3.86 3ik8B1 LEU 86 HB2 0.11 -0.02 0.09 -0.04 1.64 1.77 3ik8B1 LEU 86 HB3 0.04 0.10 0.19 -0.04 1.64 1.92 3ik8B1 LEU 86 HG 0.05 0.03 -0.18 -0.04 1.64 1.49 3ik8B1 LEU 86 HD13 0.04 -0.02 0.03 -0.04 0.93 0.93 3ik8B1 LEU 86 HD23 0.20 -0.00 -0.02 -0.04 0.89 1.03 3ik8B1 GLU 87 H -0.03 0.53 -0.19 -0.55 8.60 8.37 3ik8B1 GLU 87 HA -0.05 0.02 0.47 -0.75 4.29 3.97 3ik8B1 GLU 87 HB2 -0.04 0.00 0.09 -0.04 2.09 2.11 3ik8B1 GLU 87 HB3 -0.06 0.10 0.17 -0.04 1.99 2.17 3ik8B1 GLU 87 HG2 -0.10 0.01 -0.24 -0.04 2.34 1.97 3ik8B1 GLU 87 HG3 -0.06 -0.02 -0.00 -0.04 2.34 2.22 3ik8B1 LEU 88 H -0.11 0.60 -0.09 -0.55 8.37 8.23 3ik8B1 LEU 88 HA -0.38 0.01 0.42 -0.75 4.35 3.65 3ik8B1 LEU 88 HB2 -0.10 0.10 0.21 -0.04 1.64 1.80 3ik8B1 LEU 88 HB3 -0.31 -0.04 -0.00 -0.04 1.64 1.25 3ik8B1 LEU 88 HG -0.14 0.04 0.07 -0.04 1.64 1.57 3ik8B1 LEU 88 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.81 3ik8B1 LEU 88 HD23 -0.25 -0.01 0.01 -0.04 0.89 0.60 3ik8B1 ILE 89 H -0.10 0.65 -0.20 -0.55 8.25 8.06 3ik8B1 ILE 89 HA 0.09 -0.02 0.25 -0.75 4.18 3.75 3ik8B1 ILE 89 HB -0.04 0.09 0.14 -0.04 1.89 2.04 3ik8B1 ILE 89 HG12 0.03 0.08 -0.06 -0.04 1.49 1.51 3ik8B1 ILE 89 HG13 -0.01 -0.10 -0.22 -0.04 1.21 0.85 3ik8B1 ILE 89 HG23 0.00 -0.02 -0.21 -0.04 0.93 0.66 3ik8B1 ILE 89 HD13 0.11 -0.01 -0.25 -0.04 0.88 0.68 3ik8B1 ASN 90 H -0.05 0.70 0.06 -0.55 8.53 8.69 3ik8B1 ASN 90 HD21 -0.00 -0.01 -0.07 -0.04 7.03 6.91 3ik8B1 ASN 90 HD22 0.03 -0.07 -0.01 -0.04 7.74 7.65 3ik8B1 ASN 90 HA -0.01 -0.03 0.37 -0.75 4.76 4.35 3ik8B1 ASN 90 HB2 -0.04 0.08 0.14 -0.04 2.88 3.01 3ik8B1 ASN 90 HB3 -0.02 -0.04 0.04 -0.04 2.79 2.73 3ik8B1 GLY 91 H -0.19 0.57 -0.46 -0.55 8.43 7.81 3ik8B1 GLY 91 HA2 -0.09 -0.01 0.51 -0.51 4.01 3.91 3ik8B1 GLY 91 HA3 -0.24 0.05 0.30 -0.51 4.01 3.61 3ik8B1 TYR 92 H -0.37 0.65 -0.00 -0.55 8.29 8.02 3ik8B1 TYR 92 HA 0.01 0.00 0.46 -0.75 4.56 4.28 3ik8B1 TYR 92 HB2 0.01 0.05 0.09 -0.04 3.06 3.17 3ik8B1 TYR 92 HB3 0.02 -0.08 -0.04 -0.04 2.98 2.84 3ik8B1 TYR 92 HD2 -0.01 -0.05 -0.13 -0.04 7.15 6.92 3ik8B1 TYR 92 HE2 -0.31 -0.02 -0.11 -0.04 6.85 6.36 3ik8B1 ILE 93 H 0.10 0.75 -0.01 -0.55 8.25 8.54 3ik8B1 ILE 93 HA 0.13 -0.03 0.35 -0.75 4.18 3.88 3ik8B1 ILE 93 HB 0.04 0.09 0.14 -0.04 1.89 2.11 3ik8B1 ILE 93 HG12 0.10 0.02 0.01 -0.04 1.49 1.58 3ik8B1 ILE 93 HG13 0.10 0.04 -0.03 -0.04 1.21 1.28 3ik8B1 ILE 93 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.84 3ik8B1 ILE 93 HD13 0.04 -0.02 -0.11 -0.04 0.88 0.75 3ik8B1 GLN 94 H 0.03 0.43 -0.39 -0.55 8.47 8.00 3ik8B1 GLN 94 HA 0.03 -0.02 0.39 -0.75 4.36 4.01 3ik8B1 LYS 95 H 0.06 0.53 -0.09 -0.55 8.42 8.37 3ik8B1 LYS 95 HA 0.05 -0.02 0.44 -0.75 4.32 4.04 3ik8B1 LYS 95 HB2 0.14 0.08 0.09 -0.04 1.87 2.14 3ik8B1 LYS 95 HB3 0.09 -0.10 -0.03 -0.04 1.79 1.71 3ik8B1 ILE 96 H 0.11 0.58 -0.13 -0.55 8.25 8.25 3ik8B1 ILE 96 HA 0.09 0.35 0.61 -0.75 4.18 4.48 3ik8B1 ILE 96 HB 0.13 0.09 0.18 -0.04 1.89 2.25 3ik8B1 ILE 96 HG12 0.14 -0.14 -0.23 -0.04 1.49 1.22 3ik8B1 ILE 96 HG13 0.12 0.08 -0.07 -0.04 1.21 1.30 3ik8B1 ILE 96 HG23 0.16 -0.05 -0.02 -0.04 0.93 0.97 3ik8B1 ILE 96 HD13 0.23 -0.03 -0.13 -0.04 0.88 0.91 3ik8B1 LYS 97 H 0.07 0.61 0.07 -0.55 8.42 8.61 3ik8B1 LYS 97 HA 0.04 -0.00 0.31 -0.75 4.32 3.92 3ik8B1 LYS 97 HB2 0.04 0.06 0.14 -0.04 1.87 2.07 3ik8B1 LYS 97 HB3 0.03 -0.04 -0.03 -0.04 1.79 1.71 3ik8B1 LYS 97 HG2 0.04 -0.04 0.06 -0.04 1.46 1.48 3ik8B1 LYS 97 HG3 0.05 0.11 0.07 -0.04 1.46 1.65 3ik8B1 LYS 97 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 3ik8B1 LYS 97 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 3ik8B1 LYS 97 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.93 3ik8B1 LYS 97 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 3ik8B1 SER 98 H 0.04 0.55 -0.12 -0.55 8.46 8.39 3ik8B1 SER 98 HA 0.02 0.06 0.65 -0.75 4.49 4.48 3ik8B1 SER 98 HB2 0.02 -0.05 0.09 -0.04 3.95 3.97 3ik8B1 SER 98 HB3 0.02 -0.01 0.13 -0.04 3.93 4.03 3ik8B1 GLY 99 H 0.04 0.38 -0.39 -0.55 8.43 7.92 3ik8B1 GLY 99 HA2 0.04 0.02 0.29 -0.51 4.01 3.85 3ik8B1 GLY 99 HA3 0.03 0.12 0.71 -0.51 4.01 4.35 3ik8B1 GLU 100 H 0.04 0.10 -0.21 -0.55 8.60 7.98 3ik8B1 GLU 100 HA 0.03 0.03 0.32 -0.75 4.29 3.92 3ik8B1 GLU 100 HB2 0.05 0.01 0.12 -0.04 2.09 2.22 3ik8B1 GLU 100 HB3 0.04 -0.04 -0.07 -0.04 1.99 1.89 3ik8B1 GLU 100 HG2 0.03 -0.01 0.01 -0.04 2.34 2.32 3ik8B1 GLU 100 HG3 0.03 0.02 -0.01 -0.04 2.34 2.34 3ik8B1 GLU 101 H 0.06 0.43 -0.24 -0.55 8.60 8.30 3ik8B1 GLU 101 HA 0.04 0.10 0.54 -0.75 4.29 4.21 3ik8B1 GLU 101 HB2 0.09 -0.06 -0.13 -0.04 2.09 1.94 3ik8B1 GLU 101 HB3 0.06 -0.02 -0.12 -0.04 1.99 1.87 3ik8B1 GLU 101 HG2 0.07 0.13 -0.33 -0.04 2.34 2.17 3ik8B1 GLU 101 HG3 0.11 -0.03 -0.10 -0.04 2.34 2.28 3ik8B1 ASP 102 H 0.03 0.11 0.07 -0.55 8.40 8.06 3ik8B1 ASP 102 HA 0.08 0.27 0.85 -0.75 4.63 5.08 3ik8B1 ASP 102 HB2 0.08 -0.05 0.13 -0.04 2.71 2.83 3ik8B1 ASP 102 HB3 0.05 0.15 0.09 -0.04 2.70 2.94 3ik8B1 PHE 103 H 0.21 0.26 0.15 -0.55 8.34 8.40 3ik8B1 PHE 103 HA 0.03 0.08 0.38 -0.75 4.62 4.35 3ik8B1 PHE 103 HB2 0.03 0.09 0.09 -0.04 3.15 3.32 3ik8B1 PHE 103 HB3 0.02 -0.03 0.10 -0.04 3.06 3.11 3ik8B1 PHE 103 HD2 0.04 0.03 -0.21 -0.04 7.28 7.09 3ik8B1 PHE 103 HE2 0.07 0.03 -0.23 -0.04 7.38 7.21 3ik8B1 PHE 103 HZ 0.12 -0.12 -0.41 -0.04 7.32 6.87 3ik8B1 GLU 104 H 0.24 0.13 -0.11 -0.55 8.60 8.31 3ik8B1 GLU 104 HA 0.05 0.22 0.42 -0.75 4.29 4.22 3ik8B1 GLU 104 HB2 0.06 -0.06 0.04 -0.04 2.09 2.09 3ik8B1 GLU 104 HB3 0.03 0.04 -0.05 -0.04 1.99 1.97 3ik8B1 GLU 104 HG2 0.08 0.03 0.03 -0.04 2.34 2.44 3ik8B1 GLU 104 HG3 0.20 0.15 0.09 -0.04 2.34 2.74 3ik8B1 SER 105 H -0.02 0.10 -0.30 -0.55 8.46 7.69 3ik8B1 SER 105 HA -0.09 0.10 0.53 -0.75 4.49 4.27 3ik8B1 SER 105 HB2 -0.03 0.01 0.08 -0.04 3.95 3.97 3ik8B1 SER 105 HB3 -0.03 0.03 0.09 -0.04 3.93 3.98 3ik8B1 LEU 106 H -0.12 0.46 -0.14 -0.55 8.37 8.03 3ik8B1 LEU 106 HA -0.22 0.05 0.52 -0.75 4.35 3.95 3ik8B1 LEU 106 HB2 -0.23 0.08 0.06 -0.04 1.64 1.51 3ik8B1 LEU 106 HB3 -0.28 -0.05 -0.06 -0.04 1.64 1.21 3ik8B1 LEU 106 HG 0.01 0.05 -0.14 -0.04 1.64 1.52 3ik8B1 LEU 106 HD13 0.12 -0.02 -0.11 -0.04 0.93 0.88 3ik8B1 LEU 106 HD23 0.19 -0.00 -0.06 -0.04 0.89 0.97 3ik8B1 ALA 107 H -0.43 0.66 -0.06 -0.55 8.40 8.02 3ik8B1 ALA 107 HA -0.25 -0.09 0.45 -0.75 4.34 3.70 3ik8B1 ALA 107 HB3 -0.37 0.03 -0.08 -0.04 1.41 0.96 3ik8B1 SER 108 H -0.17 0.38 -0.37 -0.55 8.46 7.76 3ik8B1 SER 108 HA -0.12 0.21 0.52 -0.75 4.49 4.35 3ik8B1 SER 108 HB2 -0.14 -0.04 0.00 -0.04 3.95 3.74 3ik8B1 SER 108 HB3 -0.11 -0.04 0.17 -0.04 3.93 3.92 3ik8B1 GLN 109 H -0.30 0.38 -0.10 -0.55 8.47 7.91 3ik8B1 GLN 109 HE21 -0.17 0.05 -0.19 -0.04 6.97 6.62 3ik8B1 GLN 109 HE22 -0.05 -0.05 -0.07 -0.04 7.69 7.48 3ik8B1 GLN 109 HA -0.17 0.08 0.58 -0.75 4.36 4.10 3ik8B1 GLN 109 HB2 -1.57 -0.00 0.16 -0.04 2.15 0.70 3ik8B1 GLN 109 HB3 -1.17 -0.05 0.04 -0.04 2.02 0.79 3ik8B1 GLN 109 HG2 -0.27 -0.05 0.03 -0.04 2.40 2.07 3ik8B1 GLN 109 HG3 -0.32 0.26 0.16 -0.04 2.39 2.44 3ik8B1 PHE 110 H -0.38 0.64 -0.01 -0.55 8.34 8.04 3ik8B1 PHE 110 HA -0.07 0.25 0.95 -0.75 4.62 5.00 3ik8B1 PHE 110 HB2 -0.62 0.02 -0.03 -0.04 3.15 2.48 3ik8B1 PHE 110 HB3 -0.17 -0.08 0.03 -0.04 3.06 2.80 3ik8B1 PHE 110 HD2 -0.33 0.03 -0.10 -0.04 7.28 6.85 3ik8B1 PHE 110 HE2 -0.00 -0.00 -0.06 -0.04 7.38 7.27 3ik8B1 PHE 110 HZ 0.02 -0.00 -0.05 -0.04 7.32 7.25 3ik8B1 SER 111 H 0.06 0.43 -0.02 -0.55 8.46 8.39 3ik8B1 SER 111 HA -0.02 0.08 0.57 -0.75 4.49 4.36 3ik8B1 SER 111 HB2 -0.10 -0.06 0.31 -0.04 3.95 4.06 3ik8B1 SER 111 HB3 0.07 0.31 0.30 -0.04 3.93 4.57 3ik8B1 ASP 112 H -0.04 0.78 0.44 -0.55 8.40 9.03 3ik8B1 ASP 112 HA -0.20 0.09 0.55 -0.75 4.63 4.32 3ik8B1 ASP 112 HB2 -0.08 -0.03 0.06 -0.04 2.71 2.62 3ik8B1 ASP 112 HB3 -0.09 0.02 0.15 -0.04 2.70 2.74 3ik8B1 CYS 113 H 0.11 0.09 -0.74 -0.55 8.50 7.42 3ik8B1 CYS 113 HA 0.12 0.19 0.82 -0.75 4.58 4.95 3ik8B1 CYS 113 HB2 0.03 0.00 -0.03 -0.04 2.97 2.92 3ik8B1 CYS 113 HB3 0.03 0.02 -0.02 -0.04 2.97 2.96 3ik8B1 SER 114 H 0.13 0.20 0.16 -0.55 8.46 8.39 3ik8B1 SER 114 HA -0.02 0.09 0.28 -0.75 4.49 4.09 3ik8B1 SER 114 HB2 -0.02 0.05 -0.02 -0.04 3.95 3.93 3ik8B1 SER 114 HB3 0.03 0.05 0.13 -0.04 3.93 4.09 3ik8B1 SER 115 H 0.08 0.06 -0.36 -0.55 8.46 7.69 3ik8B1 SER 115 HA -0.00 0.08 0.21 -0.75 4.49 4.03 3ik8B1 SER 115 HB2 0.11 0.14 -0.24 -0.04 3.95 3.93 3ik8B1 SER 115 HB3 0.10 0.02 -0.04 -0.04 3.93 3.97 3ik8B1 ALA 116 H -0.03 0.49 -0.75 -0.55 8.40 7.58 3ik8B1 ALA 116 HA -0.03 -0.02 0.21 -0.75 4.34 3.75 3ik8B1 ALA 116 HB3 -0.06 0.06 0.14 -0.04 1.41 1.51 3ik8B1 LYS 117 H -0.26 0.48 -0.23 -0.55 8.42 7.85 3ik8B1 LYS 117 HA -0.26 0.08 0.41 -0.75 4.32 3.80 3ik8B1 LYS 117 HB2 -0.22 -0.03 0.10 -0.04 1.87 1.68 3ik8B1 LYS 117 HB3 -0.36 0.05 0.14 -0.04 1.79 1.58 3ik8B1 LYS 117 HG2 -0.13 0.16 -0.04 -0.04 1.46 1.41 3ik8B1 LYS 117 HG3 -0.10 0.01 -0.33 -0.04 1.46 0.99 3ik8B1 LYS 117 HD2 -0.07 -0.03 -0.08 -0.04 1.69 1.46 3ik8B1 LYS 117 HD3 -0.10 -0.01 -0.05 -0.04 1.68 1.47 3ik8B1 LYS 117 HE2 -0.09 -0.02 -0.01 -0.04 2.99 2.83 3ik8B1 LYS 117 HE3 -0.18 0.03 0.02 -0.04 2.99 2.82 3ik8B1 ALA 118 H -0.07 0.44 -0.56 -0.55 8.40 7.66 3ik8B1 ALA 118 HA -0.04 0.16 0.77 -0.75 4.34 4.48 3ik8B1 ALA 118 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 3ik8B1 ARG 119 H -0.05 0.39 -0.27 -0.55 8.46 7.97 3ik8B1 ARG 119 HA -0.03 0.16 0.33 -0.75 4.34 4.04 3ik8B1 ARG 119 HB2 0.05 0.03 0.01 -0.04 1.90 1.96 3ik8B1 ARG 119 HB3 0.04 -0.10 0.19 -0.04 1.80 1.88 3ik8B1 ARG 119 HG2 -0.03 0.06 -0.10 -0.04 1.67 1.56 3ik8B1 ARG 119 HG3 0.00 0.00 -0.18 -0.04 1.67 1.46 3ik8B1 ARG 119 HD2 -0.01 -0.00 -0.04 -0.04 3.22 3.12 3ik8B1 ARG 119 HD3 0.01 -0.11 -0.04 -0.04 3.22 3.04 3ik8B1 GLY 120 H 0.03 0.44 -0.44 -0.55 8.43 7.92 3ik8B1 GLY 120 HA2 0.17 0.04 0.19 -0.51 4.01 3.89 3ik8B1 GLY 120 HA3 0.24 0.09 0.73 -0.51 4.01 4.56 3ik8B1 ASP 121 H 0.11 0.55 -0.28 -0.55 8.40 8.23 3ik8B1 ASP 121 HA 0.14 0.01 0.62 -0.75 4.63 4.64 3ik8B1 ASP 121 HB2 0.07 0.00 0.09 -0.04 2.71 2.84 3ik8B1 ASP 121 HB3 0.06 0.13 0.20 -0.04 2.70 3.05 3ik8B1 LEU 122 H 0.14 0.66 0.53 -0.55 8.37 9.15 3ik8B1 LEU 122 HA 0.04 0.10 0.85 -0.75 4.35 4.59 3ik8B1 LEU 122 HB2 0.14 0.11 0.09 -0.04 1.64 1.94 3ik8B1 LEU 122 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 3ik8B1 LEU 122 HG -0.11 0.11 -0.09 -0.04 1.64 1.50 3ik8B1 LEU 122 HD13 -0.67 -0.03 -0.12 -0.04 0.93 0.07 3ik8B1 LEU 122 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 3ik8B1 GLY 123 H 0.09 0.08 0.08 -0.55 8.43 8.14 3ik8B1 GLY 123 HA2 0.05 -0.01 0.27 -0.51 4.01 3.80 3ik8B1 GLY 123 HA3 0.07 0.19 0.76 -0.51 4.01 4.52 3ik8B1 ALA 124 H 0.05 0.14 0.17 -0.55 8.40 8.21 3ik8B1 ALA 124 HA -0.08 0.27 1.25 -0.75 4.34 5.02 3ik8B1 ALA 124 HB3 -0.06 -0.02 0.00 -0.04 1.41 1.29 3ik8B1 PHE 125 H -0.44 0.61 0.35 -0.55 8.34 8.31 3ik8B1 PHE 125 HA 0.05 0.09 0.60 -0.75 4.62 4.60 3ik8B1 PHE 125 HB2 0.10 0.00 0.07 -0.04 3.15 3.28 3ik8B1 PHE 125 HB3 0.05 0.12 -0.14 -0.04 3.06 3.05 3ik8B1 PHE 125 HD2 0.18 0.10 -0.36 -0.04 7.28 7.16 3ik8B1 PHE 125 HE2 0.28 -0.01 -0.13 -0.04 7.38 7.48 3ik8B1 PHE 125 HZ 0.14 0.00 -0.16 -0.04 7.32 7.26 3ik8B1 SER 126 H 0.25 0.16 0.15 -0.55 8.46 8.47 3ik8B1 SER 126 HA 0.34 0.19 0.93 -0.75 4.49 5.20 3ik8B1 SER 126 HB2 0.13 -0.04 0.18 -0.04 3.95 4.18 3ik8B1 SER 126 HB3 0.11 0.01 0.06 -0.04 3.93 4.07 3ik8B1 ARG 127 H 0.11 0.14 0.12 -0.55 8.46 8.28 3ik8B1 ARG 127 HA -0.08 0.04 0.46 -0.75 4.34 4.01 3ik8B1 ARG 127 HB2 -0.06 0.02 0.07 -0.04 1.90 1.89 3ik8B1 ARG 127 HB3 -0.12 -0.01 0.05 -0.04 1.80 1.67 3ik8B1 ARG 127 HG2 -0.52 -0.00 0.07 -0.04 1.67 1.17 3ik8B1 ARG 127 HG3 -0.25 0.05 0.03 -0.04 1.67 1.46 3ik8B1 ARG 127 HD2 -0.33 -0.02 0.02 -0.04 3.22 2.85 3ik8B1 ARG 127 HD3 -0.86 -0.02 -0.01 -0.04 3.22 2.29 3ik8B1 GLY 128 H -0.03 0.11 0.12 -0.55 8.43 8.09 3ik8B1 GLY 128 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 3ik8B1 GLY 128 HA3 0.01 0.10 0.46 -0.51 4.01 4.07 3ik8B1 GLN 129 H 0.11 0.17 -0.50 -0.55 8.47 7.70 3ik8B1 GLN 129 HE21 0.18 -0.03 0.14 -0.04 6.97 7.22 3ik8B1 GLN 129 HE22 0.14 0.08 0.05 -0.04 7.69 7.92 3ik8B1 GLN 129 HA 0.02 0.22 0.96 -0.75 4.36 4.81 3ik8B1 GLN 129 HB2 0.18 0.11 0.10 -0.04 2.15 2.50 3ik8B1 GLN 129 HB3 0.04 -0.02 -0.06 -0.04 2.02 1.94 3ik8B1 GLN 129 HG2 0.06 0.00 -0.00 -0.04 2.40 2.42 3ik8B1 GLN 129 HG3 0.08 0.08 -0.23 -0.04 2.39 2.28 3ik8B1 MET 130 H -0.01 0.06 0.02 -0.55 8.47 7.99 3ik8B1 MET 130 HA -0.19 0.14 0.64 -0.75 4.52 4.36 3ik8B1 MET 130 HB2 -0.00 -0.03 -0.09 -0.04 2.15 1.98 3ik8B1 MET 130 HB3 -0.18 -0.07 0.01 -0.04 2.03 1.75 3ik8B1 MET 130 HG2 -0.87 -0.02 -0.05 -0.04 2.63 1.65 3ik8B1 MET 130 HG3 -1.17 0.04 -0.12 -0.04 2.56 1.27 3ik8B1 MET 130 HE3 -0.33 0.02 -0.14 -0.04 2.10 1.60 3ik8B1 GLN 131 H -0.10 0.10 0.08 -0.55 8.47 8.01 3ik8B1 GLN 131 HE21 0.01 0.14 0.02 -0.04 6.97 7.09 3ik8B1 GLN 131 HE22 0.04 -0.15 0.01 -0.04 7.69 7.55 3ik8B1 GLN 131 HA 0.00 0.14 0.38 -0.75 4.36 4.13 3ik8B1 GLN 131 HB2 0.04 -0.09 0.09 -0.04 2.15 2.15 3ik8B1 GLN 131 HB3 0.04 0.01 0.04 -0.04 2.02 2.06 3ik8B1 GLN 131 HG2 0.01 0.09 0.07 -0.04 2.40 2.52 3ik8B1 GLN 131 HG3 -0.04 0.06 0.08 -0.04 2.39 2.45 3ik8B1 LYS 132 H 0.03 0.17 0.15 -0.55 8.42 8.21 3ik8B1 LYS 132 HA 0.04 0.06 0.14 -0.75 4.32 3.81 3ik8B1 LYS 132 HB2 0.02 0.04 0.14 -0.04 1.87 2.03 3ik8B1 LYS 132 HB3 0.03 0.03 0.14 -0.04 1.79 1.95 3ik8B1 LYS 132 HG2 0.03 -0.01 -0.32 -0.04 1.46 1.12 3ik8B1 LYS 132 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 3ik8B1 LYS 132 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 3ik8B1 LYS 132 HD3 0.02 0.02 -0.02 -0.04 1.68 1.65 3ik8B1 LYS 132 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 3ik8B1 LYS 132 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3ik8B1 PRO 133 HA 0.05 0.07 0.57 -0.51 4.44 4.62 3ik8B1 PRO 133 HB2 0.09 0.09 -0.04 -0.04 2.28 2.38 3ik8B1 PRO 133 HB3 0.08 0.05 0.13 -0.04 2.02 2.24 3ik8B1 PRO 133 HG2 0.09 -0.11 0.03 -0.04 2.03 2.00 3ik8B1 PRO 133 HG3 0.09 0.11 0.14 -0.04 2.03 2.33 3ik8B1 PRO 133 HD2 0.06 -0.02 0.03 -0.04 3.68 3.71 3ik8B1 PRO 133 HD3 0.05 0.16 0.11 -0.04 3.65 3.94 3ik8B1 PHE 134 H 0.15 0.19 -0.36 -0.55 8.34 7.77 3ik8B1 PHE 134 HA -0.10 0.05 0.28 -0.75 4.62 4.09 3ik8B1 PHE 134 HB2 -0.17 -0.07 -0.01 -0.04 3.15 2.86 3ik8B1 PHE 134 HB3 -0.10 0.06 0.01 -0.04 3.06 2.98 3ik8B1 PHE 134 HD2 -0.40 -0.01 -0.23 -0.04 7.28 6.60 3ik8B1 PHE 134 HE2 -0.04 0.03 -0.16 -0.04 7.38 7.17 3ik8B1 PHE 134 HZ -0.08 0.05 -0.18 -0.04 7.32 7.07 3ik8B1 GLU 135 H 0.17 0.52 -0.26 -0.55 8.60 8.48 3ik8B1 GLU 135 HA 0.38 0.02 0.29 -0.75 4.29 4.22 3ik8B1 GLU 135 HB2 0.15 -0.03 -0.09 -0.04 2.09 2.08 3ik8B1 GLU 135 HB3 0.08 0.13 0.05 -0.04 1.99 2.20 3ik8B1 GLU 135 HG2 -0.05 0.06 -0.29 -0.04 2.34 2.02 3ik8B1 GLU 135 HG3 0.13 -0.01 -0.06 -0.04 2.34 2.36 3ik8B1 ASP 136 H 0.06 0.58 -0.13 -0.55 8.40 8.36 3ik8B1 ASP 136 HA 0.05 -0.00 0.21 -0.75 4.63 4.13 3ik8B1 ASP 136 HB2 0.03 0.06 0.16 -0.04 2.71 2.92 3ik8B1 ASP 136 HB3 0.03 0.00 -0.03 -0.04 2.70 2.66 3ik8B1 ALA 137 H -0.00 0.50 -0.12 -0.55 8.40 8.23 3ik8B1 ALA 137 HA -0.01 0.02 0.38 -0.75 4.34 3.99 3ik8B1 ALA 137 HB3 -0.11 -0.01 0.04 -0.04 1.41 1.29 3ik8B1 SER 138 H -0.11 0.52 -0.17 -0.55 8.46 8.15 3ik8B1 SER 138 HA -0.11 -0.01 0.41 -0.75 4.49 4.03 3ik8B1 SER 138 HB2 0.29 0.11 0.14 -0.04 3.95 4.45 3ik8B1 SER 138 HB3 0.07 -0.05 -0.11 -0.04 3.93 3.80 3ik8B1 PHE 139 H 0.38 0.59 -0.02 -0.55 8.34 8.73 3ik8B1 PHE 139 HA -0.03 0.08 0.47 -0.75 4.62 4.38 3ik8B1 PHE 139 HB2 0.02 0.04 0.05 -0.04 3.15 3.22 3ik8B1 PHE 139 HB3 -0.00 -0.02 0.01 -0.04 3.06 3.01 3ik8B1 PHE 139 HD2 0.07 0.10 0.02 -0.04 7.28 7.43 3ik8B1 PHE 139 HE2 0.16 -0.01 -0.14 -0.04 7.38 7.35 3ik8B1 PHE 139 HZ 0.01 -0.11 -0.13 -0.04 7.32 7.05 3ik8B1 ALA 140 H 0.11 0.39 -0.36 -0.55 8.40 7.99 3ik8B1 ALA 140 HA 0.05 0.03 0.60 -0.75 4.34 4.26 3ik8B1 ALA 140 HB3 0.03 -0.02 0.07 -0.04 1.41 1.45 3ik8B1 LEU 141 H -0.01 0.29 -0.49 -0.55 8.37 7.61 3ik8B1 LEU 141 HA -0.03 0.01 0.64 -0.75 4.35 4.21 3ik8B1 LEU 141 HB2 -0.08 0.20 0.16 -0.04 1.64 1.88 3ik8B1 LEU 141 HB3 -0.07 0.03 0.05 -0.04 1.64 1.61 3ik8B1 LEU 141 HG -0.05 0.32 0.02 -0.04 1.64 1.89 3ik8B1 LEU 141 HD13 -0.09 -0.04 -0.08 -0.04 0.93 0.68 3ik8B1 LEU 141 HD23 -0.03 -0.04 -0.29 -0.04 0.89 0.48 3ik8B1 ARG 142 H -0.04 0.06 0.16 -0.55 8.46 8.09 3ik8B1 ARG 142 HA -0.04 0.20 0.78 -0.75 4.34 4.52 3ik8B1 ARG 142 HB2 -0.03 -0.02 0.04 -0.04 1.90 1.85 3ik8B1 ARG 142 HB3 -0.03 -0.06 0.11 -0.04 1.80 1.78 3ik8B1 ARG 142 HG2 -0.02 0.02 0.02 -0.04 1.67 1.65 3ik8B1 ARG 142 HG3 -0.02 0.05 -0.03 -0.04 1.67 1.63 3ik8B1 ARG 142 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 3ik8B1 ARG 142 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 3ik8B1 THR 143 H -0.05 0.11 0.12 -0.55 8.28 7.91 3ik8B1 THR 143 HA -0.08 0.09 0.33 -0.75 4.39 3.97 3ik8B1 THR 143 HB -0.06 0.07 -0.08 -0.04 4.32 4.21 3ik8B1 THR 143 HG23 -0.08 -0.01 0.00 -0.04 1.22 1.09 3ik8B1 GLY 144 H -0.08 0.66 0.30 -0.55 8.43 8.78 3ik8B1 GLY 144 HA2 -0.07 -0.01 0.38 -0.51 4.01 3.80 3ik8B1 GLY 144 HA3 -0.05 0.06 0.55 -0.51 4.01 4.06 3ik8B1 GLU 145 H -0.06 0.38 -0.33 -0.55 8.60 8.04 3ik8B1 GLU 145 HA -0.04 0.05 0.68 -0.75 4.29 4.23 3ik8B1 GLU 145 HB2 -0.04 0.01 -0.04 -0.04 2.09 1.98 3ik8B1 GLU 145 HB3 -0.05 0.03 0.16 -0.04 1.99 2.09 3ik8B1 GLU 145 HG2 -0.03 0.07 -0.07 -0.04 2.34 2.27 3ik8B1 GLU 145 HG3 -0.02 0.01 0.07 -0.04 2.34 2.36 3ik8B1 MET 146 H -0.03 0.16 0.21 -0.55 8.47 8.27 3ik8B1 MET 146 HA -0.09 0.29 1.16 -0.75 4.52 5.12 3ik8B1 MET 146 HB2 -0.08 -0.04 0.02 -0.04 2.15 2.01 3ik8B1 MET 146 HB3 -0.00 -0.02 0.15 -0.04 2.03 2.12 3ik8B1 MET 146 HG2 0.05 0.27 -0.09 -0.04 2.63 2.82 3ik8B1 MET 146 HG3 -0.02 -0.00 -0.08 -0.04 2.56 2.42 3ik8B1 MET 146 HE3 0.10 0.00 0.01 -0.04 2.10 2.17 3ik8B1 SER 147 H -0.03 0.56 0.33 -0.55 8.46 8.78 3ik8B1 SER 147 HA -0.01 0.09 0.52 -0.75 4.49 4.34 3ik8B1 SER 147 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.00 3ik8B1 SER 147 HB3 -0.04 0.02 0.09 -0.04 3.93 3.96 3ik8B1 GLY 148 H 0.02 0.07 0.11 -0.55 8.43 8.08 3ik8B1 GLY 148 HA2 0.03 0.17 0.75 -0.51 4.01 4.45 3ik8B1 GLY 148 HA3 0.03 0.03 0.37 -0.51 4.01 3.93 3ik8B1 PRO 149 HA -0.09 0.18 0.55 -0.51 4.44 4.57 3ik8B1 PRO 149 HB2 -0.14 -0.01 0.08 -0.04 2.28 2.17 3ik8B1 PRO 149 HB3 -0.37 -0.03 0.04 -0.04 2.02 1.62 3ik8B1 PRO 149 HG2 0.00 0.03 0.06 -0.04 2.03 2.09 3ik8B1 PRO 149 HG3 -0.03 0.02 -0.01 -0.04 2.03 1.97 3ik8B1 PRO 149 HD2 0.03 0.09 0.19 -0.04 3.68 3.96 3ik8B1 PRO 149 HD3 0.02 0.13 0.16 -0.04 3.65 3.91 3ik8B1 VAL 150 H -0.07 0.67 0.36 -0.55 8.24 8.65 3ik8B1 VAL 150 HA 0.02 0.13 0.80 -0.75 4.13 4.32 3ik8B1 VAL 150 HB -0.05 -0.07 0.08 -0.04 2.12 2.04 3ik8B1 VAL 150 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.68 3ik8B1 VAL 150 HG23 -0.04 0.09 -0.13 -0.04 0.95 0.83 3ik8B1 PHE 151 H 0.28 0.21 0.03 -0.55 8.34 8.31 3ik8B1 PHE 151 HA 0.19 0.15 0.94 -0.75 4.62 5.15 3ik8B1 PHE 151 HB2 0.06 0.00 0.10 -0.04 3.15 3.27 3ik8B1 PHE 151 HB3 0.09 0.04 -0.06 -0.04 3.06 3.09 3ik8B1 PHE 151 HD2 0.04 0.01 -0.05 -0.04 7.28 7.25 3ik8B1 PHE 151 HE2 0.01 0.03 -0.06 -0.04 7.38 7.32 3ik8B1 PHE 151 HZ 0.02 0.01 -0.04 -0.04 7.32 7.27 3ik8B1 THR 152 H 0.33 0.60 0.28 -0.55 8.28 8.94 3ik8B1 THR 152 HA 0.18 0.27 1.00 -0.75 4.39 5.09 3ik8B1 THR 152 HB 0.14 -0.12 0.16 -0.04 4.32 4.47 3ik8B1 THR 152 HG23 0.02 0.05 -0.36 -0.04 1.22 0.88 3ik8B1 ASP 153 H 0.12 0.14 0.16 -0.55 8.40 8.27 3ik8B1 ASP 153 HA 0.09 0.19 0.57 -0.75 4.63 4.73 3ik8B1 ASP 153 HB2 0.06 0.01 0.17 -0.04 2.71 2.91 3ik8B1 ASP 153 HB3 0.05 -0.05 0.13 -0.04 2.70 2.80 3ik8B1 SER 154 H 0.13 0.03 -0.16 -0.55 8.46 7.91 3ik8B1 SER 154 HA -0.00 0.02 0.59 -0.75 4.49 4.35 3ik8B1 SER 154 HB2 0.09 -0.00 -0.12 -0.04 3.95 3.88 3ik8B1 SER 154 HB3 -0.01 0.05 -0.05 -0.04 3.93 3.88 3ik8B1 GLY 155 H 0.16 0.09 -0.24 -0.55 8.43 7.89 3ik8B1 GLY 155 HA2 -0.06 0.03 0.15 -0.51 4.01 3.61 3ik8B1 GLY 155 HA3 -0.10 0.16 0.67 -0.51 4.01 4.22 3ik8B1 ILE 156 H 0.11 0.68 0.27 -0.55 8.25 8.76 3ik8B1 ILE 156 HA 0.16 0.25 1.04 -0.75 4.18 4.87 3ik8B1 ILE 156 HB 0.02 0.02 0.01 -0.04 1.89 1.90 3ik8B1 ILE 156 HG12 0.13 0.01 -0.14 -0.04 1.49 1.44 3ik8B1 ILE 156 HG13 0.24 -0.02 -0.06 -0.04 1.21 1.33 3ik8B1 ILE 156 HG23 -0.34 0.01 -0.11 -0.04 0.93 0.45 3ik8B1 ILE 156 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 3ik8B1 HIS 157 H 0.17 0.48 0.33 -0.55 8.41 8.85 3ik8B1 HIS 157 HA 0.07 0.30 1.30 -0.75 4.63 5.55 3ik8B1 HIS 157 HB2 0.21 -0.05 -0.18 -0.04 3.26 3.20 3ik8B1 HIS 157 HB3 0.29 0.06 -0.06 -0.04 3.20 3.44 3ik8B1 HIS 157 HD2 0.12 0.19 -0.04 -0.04 6.97 7.19 3ik8B1 HIS 157 HE1 0.11 -0.04 -0.15 -0.04 7.75 7.62 3ik8B1 ILE 158 H 0.22 0.62 0.30 -0.55 8.25 8.83 3ik8B1 ILE 158 HA 0.14 0.29 0.70 -0.75 4.18 4.56 3ik8B1 ILE 158 HB 0.31 -0.10 0.12 -0.04 1.89 2.18 3ik8B1 ILE 158 HG12 0.13 0.08 -0.15 -0.04 1.49 1.51 3ik8B1 ILE 158 HG13 0.14 -0.08 -0.26 -0.04 1.21 0.96 3ik8B1 ILE 158 HG23 0.26 0.05 -0.13 -0.04 0.93 1.07 3ik8B1 ILE 158 HD13 0.19 0.01 -0.08 -0.04 0.88 0.96 3ik8B1 ILE 159 H 0.09 0.23 0.06 -0.55 8.25 8.07 3ik8B1 ILE 159 HA 0.20 0.26 1.01 -0.75 4.18 4.89 3ik8B1 ILE 159 HB -0.09 -0.01 0.03 -0.04 1.89 1.78 3ik8B1 ILE 159 HG12 0.03 0.04 -0.16 -0.04 1.49 1.36 3ik8B1 ILE 159 HG13 0.03 -0.10 -0.37 -0.04 1.21 0.73 3ik8B1 ILE 159 HG23 -0.10 0.03 -0.18 -0.04 0.93 0.63 3ik8B1 ILE 159 HD13 -0.76 -0.01 -0.10 -0.04 0.88 -0.03 3ik8B1 LEU 160 H -0.10 0.64 0.16 -0.55 8.37 8.53 3ik8B1 LEU 160 HA -0.24 0.29 0.87 -0.75 4.35 4.51 3ik8B1 LEU 160 HB2 -1.26 -0.02 -0.12 -0.04 1.64 0.20 3ik8B1 LEU 160 HB3 -0.81 -0.09 0.07 -0.04 1.64 0.77 3ik8B1 LEU 160 HG -0.25 0.03 -0.31 -0.04 1.64 1.06 3ik8B1 LEU 160 HD13 -0.20 0.05 -0.22 -0.04 0.93 0.52 3ik8B1 LEU 160 HD23 -0.38 -0.03 -0.07 -0.04 0.89 0.38 3ik8B1 ARG 161 H -0.13 0.61 0.12 -0.55 8.46 8.52 3ik8B1 ARG 161 HA -0.11 0.11 0.87 -0.75 4.34 4.46 3ik8B1 ARG 161 HB2 -0.12 0.05 0.09 -0.04 1.90 1.88 3ik8B1 ARG 161 HB3 -0.10 0.07 0.17 -0.04 1.80 1.89 3ik8B1 ARG 161 HG2 -0.13 -0.18 -0.18 -0.04 1.67 1.13 3ik8B1 ARG 161 HG3 -0.19 0.05 0.06 -0.04 1.67 1.56 3ik8B1 ARG 161 HD2 -0.21 0.17 -0.05 -0.04 3.22 3.09 3ik8B1 ARG 161 HD3 -0.12 0.03 -0.52 -0.04 3.22 2.56 3ik8B1 THR 162 H -0.08 0.32 0.25 -0.55 8.28 8.22 3ik8B1 THR 162 HA -0.07 0.14 0.73 -0.75 4.39 4.43 3ik8B1 THR 162 HB -0.04 0.00 -0.06 -0.04 4.32 4.18 3ik8B1 THR 162 HG23 -0.05 0.02 -0.10 -0.04 1.22 1.05 3ik8B1 GLU 163 H -0.11 0.32 0.02 -0.55 8.60 8.29 3ik8B1 GLU 163 HA -0.07 0.26 0.38 -0.75 4.29 4.11 3ik8B1 GLU 163 HB2 -0.09 -0.09 -0.01 -0.04 2.09 1.85 3ik8B1 GLU 163 HB3 -0.10 0.02 0.03 -0.04 1.99 1.90 3ik8B1 GLU 163 HG2 -0.05 0.03 0.01 -0.04 2.34 2.29 3ik8B1 GLU 163 HG3 -0.05 0.10 -0.10 -0.04 2.34 2.25