============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 15 0.900 -10.033 -11.150 11.856 -99.200 -91.000 TRP 16 1.040 -13.070 -14.624 3.265 -99.200 -91.000 TRP6 16 1.020 -11.359 -14.284 1.676 -99.200 -91.000 PHE 29 1.000 -9.511 -4.602 7.823 -99.200 -91.000 HIS 31 0.900 -14.654 -11.158 4.130 -99.200 -91.000 TYR 33 0.840 -4.472 -14.775 -1.339 -99.200 -91.000 TYR 42 0.840 6.497 -8.631 10.552 -99.200 -91.000 PHE 43 1.000 7.965 -13.128 8.380 -99.200 -91.000 TYR 44 0.840 12.337 -8.825 0.209 -99.200 -91.000 PHE 47 1.000 11.894 -9.146 10.745 -99.200 -91.000 PHE 57 1.000 1.824 -12.121 3.583 -99.200 -91.000 HIS 59 0.900 9.526 -11.962 -0.792 -99.200 -91.000 TRP 71 1.040 14.948 3.799 -7.653 -99.200 -91.000 TRP6 71 1.020 15.509 4.250 -9.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9nA1 GLY 56 HA2 0.00 -0.02 0.19 -0.51 4.01 3.67 2d9nA1 GLY 56 HA3 0.00 -0.05 0.15 -0.51 4.01 3.60 2d9nA1 SER 57 H -0.00 0.16 0.09 -0.55 8.46 8.16 2d9nA1 SER 57 HA 0.00 0.10 0.81 -0.75 4.49 4.65 2d9nA1 SER 57 HB2 -0.00 -0.09 0.04 -0.04 3.95 3.86 2d9nA1 SER 57 HB3 0.00 0.02 0.05 -0.04 3.93 3.96 2d9nA1 SER 58 H 0.00 0.17 0.13 -0.55 8.46 8.22 2d9nA1 SER 58 HA -0.00 0.24 0.88 -0.75 4.49 4.85 2d9nA1 SER 58 HB2 0.00 0.04 -0.07 -0.04 3.95 3.88 2d9nA1 SER 58 HB3 0.00 -0.02 0.11 -0.04 3.93 3.98 2d9nA1 GLY 59 H 0.00 -0.01 -0.21 -0.55 8.43 7.67 2d9nA1 GLY 59 HA2 0.00 0.13 0.45 -0.51 4.01 4.08 2d9nA1 GLY 59 HA3 0.00 -0.02 0.34 -0.51 4.01 3.82 2d9nA1 SER 60 H -0.00 0.24 0.10 -0.55 8.46 8.25 2d9nA1 SER 60 HA -0.01 0.08 0.45 -0.75 4.49 4.25 2d9nA1 SER 60 HB2 -0.02 -0.11 0.08 -0.04 3.95 3.85 2d9nA1 SER 60 HB3 -0.01 0.31 -0.08 -0.04 3.93 4.10 2d9nA1 SER 61 H -0.02 0.17 0.10 -0.55 8.46 8.17 2d9nA1 SER 61 HA -0.02 0.05 0.36 -0.75 4.49 4.13 2d9nA1 SER 61 HB2 -0.04 -0.06 0.10 -0.04 3.95 3.91 2d9nA1 SER 61 HB3 -0.04 0.09 -0.04 -0.04 3.93 3.90 2d9nA1 GLY 62 H -0.04 -0.09 -0.41 -0.55 8.43 7.34 2d9nA1 GLY 62 HA2 -0.03 -0.02 0.30 -0.51 4.01 3.75 2d9nA1 GLY 62 HA3 -0.06 0.23 0.95 -0.51 4.01 4.63 2d9nA1 GLU 63 H -0.05 0.05 0.10 -0.55 8.60 8.16 2d9nA1 GLU 63 HA -0.10 0.15 0.41 -0.75 4.29 3.99 2d9nA1 GLU 63 HB2 -0.05 -0.06 0.18 -0.04 2.09 2.12 2d9nA1 GLU 63 HB3 -0.04 0.05 0.14 -0.04 1.99 2.09 2d9nA1 GLU 63 HG2 -0.02 -0.02 0.09 -0.04 2.34 2.35 2d9nA1 GLU 63 HG3 -0.02 -0.12 -0.02 -0.04 2.34 2.14 2d9nA1 LYS 64 H -0.08 0.13 0.12 -0.55 8.42 8.03 2d9nA1 LYS 64 HA -0.15 0.30 0.61 -0.75 4.32 4.32 2d9nA1 LYS 64 HB2 -0.05 -0.02 -0.06 -0.04 1.87 1.69 2d9nA1 LYS 64 HB3 -0.04 -0.12 -0.17 -0.04 1.79 1.42 2d9nA1 LYS 64 HG2 -0.16 0.23 -0.34 -0.04 1.46 1.15 2d9nA1 LYS 64 HG3 -0.10 -0.08 -0.01 -0.04 1.46 1.23 2d9nA1 LYS 64 HD2 -0.10 0.06 -0.12 -0.04 1.69 1.49 2d9nA1 LYS 64 HD3 -0.09 -0.07 -0.13 -0.04 1.68 1.35 2d9nA1 LYS 64 HE2 -0.10 -0.15 -0.61 -0.04 2.99 2.09 2d9nA1 LYS 64 HE3 -0.12 -0.04 -0.56 -0.04 2.99 2.22 2d9nA1 THR 65 H -0.02 -0.06 -0.82 -0.55 8.28 6.83 2d9nA1 THR 65 HA 0.01 -0.02 0.26 -0.75 4.39 3.89 2d9nA1 THR 65 HB 0.01 -0.07 0.04 -0.04 4.32 4.26 2d9nA1 THR 65 HG23 0.03 0.00 -0.10 -0.04 1.22 1.11 2d9nA1 VAL 66 H 0.13 0.06 -0.60 -0.55 8.24 7.28 2d9nA1 VAL 66 HA 0.10 0.31 0.73 -0.75 4.13 4.51 2d9nA1 VAL 66 HB 0.43 -0.01 0.02 -0.04 2.12 2.51 2d9nA1 VAL 66 HG13 0.04 -0.03 -0.20 -0.04 0.97 0.74 2d9nA1 VAL 66 HG23 0.11 0.03 -0.05 -0.04 0.95 1.00 2d9nA1 VAL 67 H 0.06 0.17 0.13 -0.55 8.24 8.05 2d9nA1 VAL 67 HA 0.12 0.11 0.77 -0.75 4.13 4.37 2d9nA1 VAL 67 HB 0.01 -0.04 0.13 -0.04 2.12 2.17 2d9nA1 VAL 67 HG13 0.21 0.00 -0.18 -0.04 0.97 0.96 2d9nA1 VAL 67 HG23 -0.01 -0.05 0.00 -0.04 0.95 0.86 2d9nA1 CYS 68 H 0.24 0.56 0.15 -0.55 8.50 8.90 2d9nA1 CYS 68 HA -0.07 0.02 0.33 -0.75 4.58 4.10 2d9nA1 CYS 68 HB2 0.42 0.13 -0.01 -0.04 2.97 3.47 2d9nA1 CYS 68 HB3 0.27 -0.07 0.03 -0.04 2.97 3.17 2d9nA1 LYS 69 H -0.00 0.13 0.20 -0.55 8.42 8.19 2d9nA1 LYS 69 HA 0.00 0.24 0.67 -0.75 4.32 4.48 2d9nA1 LYS 69 HB2 -0.15 0.03 0.08 -0.04 1.87 1.80 2d9nA1 LYS 69 HB3 -0.10 0.10 0.09 -0.04 1.79 1.84 2d9nA1 LYS 69 HG2 -0.43 -0.12 0.02 -0.04 1.46 0.89 2d9nA1 LYS 69 HG3 -0.32 0.05 -0.02 -0.04 1.46 1.13 2d9nA1 LYS 69 HD2 -0.26 -0.01 0.09 -0.04 1.69 1.48 2d9nA1 LYS 69 HD3 -0.10 -0.01 0.04 -0.04 1.68 1.57 2d9nA1 LYS 69 HE2 -0.14 0.00 0.01 -0.04 2.99 2.82 2d9nA1 LYS 69 HE3 -0.15 0.04 0.01 -0.04 2.99 2.85 2d9nA1 HIS 70 H 0.33 -0.01 -0.05 -0.55 8.41 8.13 2d9nA1 HIS 70 HA -0.00 0.24 0.52 -0.75 4.63 4.63 2d9nA1 HIS 70 HB2 0.09 -0.12 -0.04 -0.04 3.26 3.15 2d9nA1 HIS 70 HB3 0.04 0.25 -0.20 -0.04 3.20 3.24 2d9nA1 HIS 70 HD2 0.02 0.10 0.01 -0.04 6.97 7.05 2d9nA1 HIS 70 HE1 -0.07 0.05 0.01 -0.04 7.75 7.70 2d9nA1 TRP 71 H 0.28 0.06 -0.15 -0.55 7.97 7.61 2d9nA1 TRP 71 HA -0.11 -0.02 0.37 -0.75 4.62 4.10 2d9nA1 TRP 71 HB2 -0.89 -0.07 0.08 -0.04 3.23 2.32 2d9nA1 TRP 71 HB3 -0.49 0.05 0.02 -0.04 3.23 2.78 2d9nA1 TRP 71 HD1 -0.17 -0.03 0.06 -0.04 7.22 7.04 2d9nA1 TRP 71 HE1 -0.00 0.01 0.03 -0.04 10.20 10.19 2d9nA1 TRP 71 HE3 -0.10 0.08 -0.14 -0.04 7.59 7.38 2d9nA1 TRP 71 HZ2 0.04 -0.07 0.05 -0.04 7.44 7.42 2d9nA1 TRP 71 HZ3 0.04 -0.01 -0.35 -0.04 7.13 6.78 2d9nA1 TRP 71 HH2 0.10 -0.19 -0.09 -0.04 7.19 6.97 2d9nA1 LEU 72 H 0.09 0.13 -0.59 -0.55 8.37 7.45 2d9nA1 LEU 72 HA -0.84 0.06 0.28 -0.75 4.35 3.10 2d9nA1 LEU 72 HB2 -0.06 0.10 -0.02 -0.04 1.64 1.61 2d9nA1 LEU 72 HB3 -0.12 0.02 -0.06 -0.04 1.64 1.44 2d9nA1 LEU 72 HG 0.22 0.21 0.02 -0.04 1.64 2.05 2d9nA1 LEU 72 HD13 0.01 -0.01 0.00 -0.04 0.93 0.88 2d9nA1 LEU 72 HD23 0.09 -0.02 -0.06 -0.04 0.89 0.86 2d9nA1 ARG 73 H -0.13 0.22 -0.36 -0.55 8.46 7.63 2d9nA1 ARG 73 HA -0.16 0.14 0.61 -0.75 4.34 4.19 2d9nA1 ARG 73 HB2 -0.08 0.04 0.08 -0.04 1.90 1.90 2d9nA1 ARG 73 HB3 -0.07 -0.00 0.13 -0.04 1.80 1.82 2d9nA1 ARG 73 HG2 -0.08 -0.03 -0.07 -0.04 1.67 1.45 2d9nA1 ARG 73 HG3 -0.05 -0.02 0.02 -0.04 1.67 1.57 2d9nA1 ARG 73 HD2 -0.05 -0.03 0.00 -0.04 3.22 3.11 2d9nA1 ARG 73 HD3 -0.06 0.01 0.06 -0.04 3.22 3.19 2d9nA1 GLY 74 H -0.31 0.46 -0.82 -0.55 8.43 7.21 2d9nA1 GLY 74 HA2 -0.15 -0.01 0.36 -0.51 4.01 3.71 2d9nA1 GLY 74 HA3 -0.11 0.05 0.41 -0.51 4.01 3.84 2d9nA1 LEU 75 H 0.01 0.51 -0.16 -0.55 8.37 8.18 2d9nA1 LEU 75 HA 0.04 0.25 0.80 -0.75 4.35 4.68 2d9nA1 LEU 75 HB2 0.08 -0.07 0.04 -0.04 1.64 1.64 2d9nA1 LEU 75 HB3 0.07 -0.05 0.14 -0.04 1.64 1.77 2d9nA1 LEU 75 HG -0.02 0.19 -0.54 -0.04 1.64 1.22 2d9nA1 LEU 75 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 2d9nA1 LEU 75 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 2d9nA1 CYS 76 H 0.10 0.24 -0.22 -0.55 8.50 8.08 2d9nA1 CYS 76 HA 0.10 0.22 0.87 -0.75 4.58 5.01 2d9nA1 CYS 76 HB2 0.21 -0.14 -0.28 -0.04 2.97 2.73 2d9nA1 CYS 76 HB3 0.26 0.03 0.02 -0.04 2.97 3.23 2d9nA1 LYS 77 H 0.08 0.20 0.06 -0.55 8.42 8.21 2d9nA1 LYS 77 HA 0.10 0.26 0.84 -0.75 4.32 4.77 2d9nA1 LYS 77 HB2 0.05 -0.00 0.03 -0.04 1.87 1.91 2d9nA1 LYS 77 HB3 0.05 0.04 0.18 -0.04 1.79 2.02 2d9nA1 LYS 77 HG2 0.04 0.02 -0.03 -0.04 1.46 1.45 2d9nA1 LYS 77 HG3 0.06 0.07 -0.04 -0.04 1.46 1.51 2d9nA1 LYS 77 HD2 0.05 0.08 -0.20 -0.04 1.69 1.58 2d9nA1 LYS 77 HD3 0.06 -0.21 -0.64 -0.04 1.68 0.85 2d9nA1 LYS 77 HE2 0.03 0.01 -0.07 -0.04 2.99 2.93 2d9nA1 LYS 77 HE3 0.04 0.05 -0.12 -0.04 2.99 2.92 2d9nA1 LYS 78 H 0.15 -0.02 -0.14 -0.55 8.42 7.85 2d9nA1 LYS 78 HA 0.03 0.30 0.82 -0.75 4.32 4.71 2d9nA1 LYS 78 HB2 0.06 -0.05 0.08 -0.04 1.87 1.91 2d9nA1 LYS 78 HB3 -0.01 0.03 -0.15 -0.04 1.79 1.62 2d9nA1 LYS 78 HG2 0.02 0.13 -0.12 -0.04 1.46 1.46 2d9nA1 LYS 78 HG3 0.05 -0.15 -0.03 -0.04 1.46 1.29 2d9nA1 LYS 78 HD2 0.00 0.05 -0.02 -0.04 1.69 1.68 2d9nA1 LYS 78 HD3 0.04 -0.12 0.01 -0.04 1.68 1.58 2d9nA1 LYS 78 HE2 0.00 0.02 -0.08 -0.04 2.99 2.88 2d9nA1 LYS 78 HE3 -0.01 0.02 -0.43 -0.04 2.99 2.53 2d9nA1 GLY 79 H 0.24 -0.00 0.02 -0.55 8.43 8.15 2d9nA1 GLY 79 HA2 0.10 0.09 0.34 -0.51 4.01 4.03 2d9nA1 GLY 79 HA3 0.01 0.13 0.48 -0.51 4.01 4.13 2d9nA1 ASP 80 H -0.07 0.25 0.27 -0.55 8.40 8.30 2d9nA1 ASP 80 HA -0.20 0.13 0.55 -0.75 4.63 4.36 2d9nA1 ASP 80 HB2 -0.07 -0.03 0.12 -0.04 2.71 2.69 2d9nA1 ASP 80 HB3 -0.06 0.04 0.05 -0.04 2.70 2.68 2d9nA1 GLN 81 H -0.10 0.21 -0.54 -0.55 8.47 7.50 2d9nA1 GLN 81 HA -0.07 0.18 0.66 -0.75 4.36 4.39 2d9nA1 GLN 81 HB2 -0.03 -0.03 0.05 -0.04 2.15 2.10 2d9nA1 GLN 81 HB3 -0.03 -0.01 0.03 -0.04 2.02 1.97 2d9nA1 GLN 81 HG2 -0.02 0.01 0.05 -0.04 2.40 2.40 2d9nA1 GLN 81 HG3 -0.03 0.01 0.00 -0.04 2.39 2.33 2d9nA1 GLN 81 HE21 -0.01 0.20 0.18 -0.04 6.97 7.29 2d9nA1 GLN 81 HE22 -0.03 -0.20 0.13 -0.04 7.69 7.55 2d9nA1 CYS 82 H -0.16 -0.03 -0.51 -0.55 8.50 7.24 2d9nA1 CYS 82 HA -0.01 -0.01 0.28 -0.75 4.58 4.09 2d9nA1 CYS 82 HB2 -0.13 -0.17 0.07 -0.04 2.97 2.71 2d9nA1 CYS 82 HB3 -0.32 0.29 -0.00 -0.04 2.97 2.91 2d9nA1 GLU 83 H 0.07 0.02 0.15 -0.55 8.60 8.29 2d9nA1 GLU 83 HA -0.16 0.26 0.74 -0.75 4.29 4.38 2d9nA1 GLU 83 HB2 -0.42 0.08 0.12 -0.04 2.09 1.82 2d9nA1 GLU 83 HB3 -0.13 0.05 0.07 -0.04 1.99 1.94 2d9nA1 GLU 83 HG2 0.03 -0.02 0.06 -0.04 2.34 2.37 2d9nA1 GLU 83 HG3 0.23 -0.10 0.05 -0.04 2.34 2.49 2d9nA1 PHE 84 H 0.11 -0.05 -0.15 -0.55 8.34 7.69 2d9nA1 PHE 84 HA -0.01 0.27 0.93 -0.75 4.62 5.06 2d9nA1 PHE 84 HB2 0.10 -0.24 0.03 -0.04 3.15 3.00 2d9nA1 PHE 84 HB3 0.06 0.24 0.06 -0.04 3.06 3.38 2d9nA1 PHE 84 HD2 0.04 -0.03 -0.10 -0.04 7.28 7.15 2d9nA1 PHE 84 HE2 0.03 -0.01 -0.05 -0.04 7.38 7.31 2d9nA1 PHE 84 HZ 0.03 0.02 -0.03 -0.04 7.32 7.29 2d9nA1 LEU 85 H 0.18 0.87 0.34 -0.55 8.37 9.21 2d9nA1 LEU 85 HA -0.07 0.06 0.54 -0.75 4.35 4.13 2d9nA1 LEU 85 HB2 0.04 0.14 -0.11 -0.04 1.64 1.67 2d9nA1 LEU 85 HB3 -0.04 -0.15 0.00 -0.04 1.64 1.41 2d9nA1 LEU 85 HG -0.01 -0.04 -0.08 -0.04 1.64 1.46 2d9nA1 LEU 85 HD13 0.01 -0.02 -0.23 -0.04 0.93 0.65 2d9nA1 LEU 85 HD23 -0.05 -0.03 -0.05 -0.04 0.89 0.72 2d9nA1 HIS 86 H -0.21 0.21 0.14 -0.55 8.41 8.01 2d9nA1 HIS 86 HA -1.06 0.14 0.80 -0.75 4.63 3.75 2d9nA1 HIS 86 HB2 -0.59 0.05 0.09 -0.04 3.26 2.77 2d9nA1 HIS 86 HB3 -1.66 0.01 0.19 -0.04 3.20 1.70 2d9nA1 HIS 86 HD2 -0.14 0.05 -0.48 -0.04 6.97 6.36 2d9nA1 HIS 86 HE1 0.06 -0.35 0.09 -0.04 7.75 7.51 2d9nA1 GLU 87 H -0.22 0.11 -0.33 -0.55 8.60 7.61 2d9nA1 GLU 87 HA -0.02 0.20 0.92 -0.75 4.29 4.64 2d9nA1 GLU 87 HB2 0.03 0.07 -0.06 -0.04 2.09 2.09 2d9nA1 GLU 87 HB3 -0.08 0.01 -0.11 -0.04 1.99 1.78 2d9nA1 GLU 87 HG2 -0.07 -0.09 -0.01 -0.04 2.34 2.13 2d9nA1 GLU 87 HG3 -0.01 -0.01 -0.09 -0.04 2.34 2.19 2d9nA1 TYR 88 H 0.40 0.18 0.07 -0.55 8.29 8.39 2d9nA1 TYR 88 HA 0.16 0.09 0.50 -0.75 4.56 4.55 2d9nA1 TYR 88 HB2 0.21 0.01 0.12 -0.04 3.06 3.35 2d9nA1 TYR 88 HB3 0.08 -0.00 0.16 -0.04 2.98 3.18 2d9nA1 TYR 88 HD2 0.03 -0.04 -0.14 -0.04 7.15 6.95 2d9nA1 TYR 88 HE2 -0.09 0.03 -0.04 -0.04 6.85 6.71 2d9nA1 ASP 89 H -0.07 0.29 0.27 -0.55 8.40 8.34 2d9nA1 ASP 89 HA 0.08 0.21 0.97 -0.75 4.63 5.13 2d9nA1 ASP 89 HB2 0.03 0.12 -0.11 -0.04 2.71 2.71 2d9nA1 ASP 89 HB3 0.01 -0.21 0.17 -0.04 2.70 2.63 2d9nA1 MET 90 H 0.06 0.21 0.13 -0.55 8.47 8.32 2d9nA1 MET 90 HA 0.01 0.18 0.40 -0.75 4.52 4.36 2d9nA1 MET 90 HB2 0.04 -0.05 0.08 -0.04 2.15 2.18 2d9nA1 MET 90 HB3 0.02 0.06 0.05 -0.04 2.03 2.12 2d9nA1 MET 90 HG2 0.10 -0.04 -0.04 -0.04 2.63 2.61 2d9nA1 MET 90 HG3 0.05 -0.00 0.00 -0.04 2.56 2.57 2d9nA1 MET 90 HE3 0.04 0.03 -0.12 -0.04 2.10 2.00 2d9nA1 THR 91 H 0.02 -0.19 -0.46 -0.55 8.28 7.10 2d9nA1 THR 91 HA 0.02 0.26 0.81 -0.75 4.39 4.72 2d9nA1 THR 91 HB 0.02 0.06 -0.02 -0.04 4.32 4.33 2d9nA1 THR 91 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.10 2d9nA1 LYS 92 H 0.01 -0.15 0.00 -0.55 8.42 7.73 2d9nA1 LYS 92 HA 0.02 0.06 0.47 -0.75 4.32 4.12 2d9nA1 LYS 92 HB2 0.00 -0.09 0.13 -0.04 1.87 1.87 2d9nA1 LYS 92 HB3 0.01 0.22 0.09 -0.04 1.79 2.07 2d9nA1 LYS 92 HG2 0.01 -0.12 0.06 -0.04 1.46 1.37 2d9nA1 LYS 92 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 2d9nA1 LYS 92 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.57 2d9nA1 LYS 92 HD3 0.00 0.06 -0.02 -0.04 1.68 1.69 2d9nA1 LYS 92 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 2d9nA1 LYS 92 HE3 0.01 0.06 -0.08 -0.04 2.99 2.94 2d9nA1 MET 93 H -0.02 0.20 -0.05 -0.55 8.47 8.05 2d9nA1 MET 93 HA -0.01 -0.14 0.52 -0.75 4.52 4.14 2d9nA1 MET 93 HB2 -0.15 -0.06 0.14 -0.04 2.15 2.03 2d9nA1 MET 93 HB3 -0.19 -0.07 0.23 -0.04 2.03 1.96 2d9nA1 MET 93 HG2 -0.04 -0.04 -0.01 -0.04 2.63 2.50 2d9nA1 MET 93 HG3 0.01 0.25 -0.31 -0.04 2.56 2.47 2d9nA1 MET 93 HE3 -0.51 -0.00 -0.02 -0.04 2.10 1.52 2d9nA1 PRO 94 HA 0.06 0.12 0.41 -0.51 4.44 4.51 2d9nA1 PRO 94 HB2 0.04 0.07 0.09 -0.04 2.28 2.44 2d9nA1 PRO 94 HB3 0.05 0.01 0.13 -0.04 2.02 2.17 2d9nA1 PRO 94 HG2 0.26 0.02 0.03 -0.04 2.03 2.30 2d9nA1 PRO 94 HG3 0.07 0.00 0.09 -0.04 2.03 2.15 2d9nA1 PRO 94 HD2 0.05 0.06 0.25 -0.04 3.68 4.00 2d9nA1 PRO 94 HD3 0.05 0.04 0.28 -0.04 3.65 3.98 2d9nA1 GLU 95 H 0.05 0.08 0.11 -0.55 8.60 8.30 2d9nA1 GLU 95 HA 0.15 0.03 0.72 -0.75 4.29 4.43 2d9nA1 GLU 95 HB2 0.04 -0.00 -0.04 -0.04 2.09 2.04 2d9nA1 GLU 95 HB3 0.09 0.05 0.10 -0.04 1.99 2.19 2d9nA1 GLU 95 HG2 0.06 0.03 -0.04 -0.04 2.34 2.35 2d9nA1 GLU 95 HG3 0.07 0.06 -0.06 -0.04 2.34 2.36 2d9nA1 CYS 96 H 0.12 0.65 0.20 -0.55 8.50 8.92 2d9nA1 CYS 96 HA -0.60 0.07 0.49 -0.75 4.58 3.78 2d9nA1 CYS 96 HB2 0.22 0.10 -0.06 -0.04 2.97 3.20 2d9nA1 CYS 96 HB3 0.32 0.02 0.17 -0.04 2.97 3.44 2d9nA1 TYR 97 H -0.58 0.28 0.24 -0.55 8.29 7.68 2d9nA1 TYR 97 HA -0.32 0.13 0.28 -0.75 4.56 3.90 2d9nA1 TYR 97 HB2 -0.42 0.09 0.12 -0.04 3.06 2.80 2d9nA1 TYR 97 HB3 -0.76 -0.04 0.14 -0.04 2.98 2.29 2d9nA1 TYR 97 HD2 -0.68 0.01 0.02 -0.04 7.15 6.45 2d9nA1 TYR 97 HE2 -0.20 0.03 -0.01 -0.04 6.85 6.62 2d9nA1 PHE 98 H -0.50 0.04 -0.43 -0.55 8.34 6.90 2d9nA1 PHE 98 HA -1.09 0.12 0.54 -0.75 4.62 3.44 2d9nA1 PHE 98 HB2 -0.03 -0.08 0.07 -0.04 3.15 3.07 2d9nA1 PHE 98 HB3 -0.04 0.16 0.03 -0.04 3.06 3.17 2d9nA1 PHE 98 HD2 -0.05 -0.01 0.02 -0.04 7.28 7.20 2d9nA1 PHE 98 HE2 0.15 0.04 -0.00 -0.04 7.38 7.52 2d9nA1 PHE 98 HZ 0.13 0.04 -0.00 -0.04 7.32 7.45 2d9nA1 TYR 99 H 0.23 0.10 -0.07 -0.55 8.29 8.00 2d9nA1 TYR 99 HA -0.05 -0.13 0.34 -0.75 4.56 3.97 2d9nA1 TYR 99 HB2 0.03 -0.08 0.04 -0.04 3.06 3.01 2d9nA1 TYR 99 HB3 0.11 0.12 0.04 -0.04 2.98 3.20 2d9nA1 TYR 99 HD2 -0.24 0.00 -0.07 -0.04 7.15 6.80 2d9nA1 TYR 99 HE2 -0.14 -0.01 -0.40 -0.04 6.85 6.25 2d9nA1 SER 100 H -0.07 0.29 -0.68 -0.55 8.46 7.45 2d9nA1 SER 100 HA 0.02 0.17 0.61 -0.75 4.49 4.54 2d9nA1 SER 100 HB2 0.02 -0.09 -0.18 -0.04 3.95 3.66 2d9nA1 SER 100 HB3 -0.07 -0.03 -0.14 -0.04 3.93 3.64 2d9nA1 LYS 101 H -0.35 0.13 -0.21 -0.55 8.42 7.44 2d9nA1 LYS 101 HA -0.10 0.18 0.87 -0.75 4.32 4.51 2d9nA1 LYS 101 HB2 -0.45 0.15 0.19 -0.04 1.87 1.72 2d9nA1 LYS 101 HB3 -1.16 -0.13 0.23 -0.04 1.79 0.68 2d9nA1 LYS 101 HG2 -0.01 0.03 0.06 -0.04 1.46 1.50 2d9nA1 LYS 101 HG3 0.08 -0.06 0.03 -0.04 1.46 1.47 2d9nA1 LYS 101 HD2 0.22 -0.03 -0.13 -0.04 1.69 1.71 2d9nA1 LYS 101 HD3 0.12 0.04 -0.10 -0.04 1.68 1.69 2d9nA1 LYS 101 HE2 0.14 -0.00 -0.00 -0.04 2.99 3.08 2d9nA1 LYS 101 HE3 0.32 -0.03 -0.01 -0.04 2.99 3.22 2d9nA1 PHE 102 H -0.69 0.25 0.33 -0.55 8.34 7.68 2d9nA1 PHE 102 HA -0.07 0.12 0.58 -0.75 4.62 4.49 2d9nA1 PHE 102 HB2 -0.07 -0.07 0.07 -0.04 3.15 3.04 2d9nA1 PHE 102 HB3 -0.07 0.00 0.08 -0.04 3.06 3.04 2d9nA1 PHE 102 HD2 -0.01 0.04 -0.04 -0.04 7.28 7.23 2d9nA1 PHE 102 HE2 0.12 -0.01 -0.00 -0.04 7.38 7.46 2d9nA1 PHE 102 HZ 0.09 -0.01 -0.00 -0.04 7.32 7.36 2d9nA1 GLY 103 H -0.14 0.47 0.04 -0.55 8.43 8.26 2d9nA1 GLY 103 HA2 -0.58 0.26 0.33 -0.51 4.01 3.51 2d9nA1 GLY 103 HA3 -0.29 0.13 0.44 -0.51 4.01 3.78 2d9nA1 GLU 104 H -0.09 0.08 -0.33 -0.55 8.60 7.72 2d9nA1 GLU 104 HA -0.15 0.14 0.65 -0.75 4.29 4.17 2d9nA1 GLU 104 HB2 0.00 -0.06 -0.03 -0.04 2.09 1.96 2d9nA1 GLU 104 HB3 -0.03 -0.01 -0.05 -0.04 1.99 1.85 2d9nA1 GLU 104 HG2 -0.12 0.29 -0.36 -0.04 2.34 2.11 2d9nA1 GLU 104 HG3 -0.04 0.13 -0.58 -0.04 2.34 1.80 2d9nA1 CYS 105 H 0.12 0.31 0.00 -0.55 8.50 8.39 2d9nA1 CYS 105 HA 0.06 0.14 0.81 -0.75 4.58 4.83 2d9nA1 CYS 105 HB2 0.30 -0.09 -0.20 -0.04 2.97 2.93 2d9nA1 CYS 105 HB3 0.05 0.09 0.10 -0.04 2.97 3.17 2d9nA1 SER 106 H 0.02 0.20 0.01 -0.55 8.46 8.14 2d9nA1 SER 106 HA 0.05 0.21 0.61 -0.75 4.49 4.60 2d9nA1 SER 106 HB2 0.01 0.00 0.05 -0.04 3.95 3.97 2d9nA1 SER 106 HB3 0.01 0.00 0.16 -0.04 3.93 4.06 2d9nA1 ASN 107 H 0.16 0.32 -0.70 -0.55 8.53 7.76 2d9nA1 ASN 107 HA 0.05 0.16 0.91 -0.75 4.76 5.13 2d9nA1 ASN 107 HB2 0.18 0.01 0.01 -0.04 2.88 3.04 2d9nA1 ASN 107 HB3 0.07 -0.05 -0.10 -0.04 2.79 2.67 2d9nA1 ASN 107 HD21 0.14 -0.03 -0.04 -0.04 7.03 7.06 2d9nA1 ASN 107 HD22 0.08 0.04 -0.05 -0.04 7.74 7.77 2d9nA1 LYS 108 H 0.03 0.18 0.13 -0.55 8.42 8.20 2d9nA1 LYS 108 HA 0.04 0.20 0.64 -0.75 4.32 4.44 2d9nA1 LYS 108 HB2 0.01 0.05 0.08 -0.04 1.87 1.96 2d9nA1 LYS 108 HB3 0.02 0.02 0.05 -0.04 1.79 1.84 2d9nA1 LYS 108 HG2 0.01 -0.01 0.07 -0.04 1.46 1.49 2d9nA1 LYS 108 HG3 0.01 0.03 -0.14 -0.04 1.46 1.32 2d9nA1 LYS 108 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 2d9nA1 LYS 108 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 2d9nA1 LYS 108 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 2d9nA1 LYS 108 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 2d9nA1 GLU 109 H 0.02 -0.01 -0.10 -0.55 8.60 7.96 2d9nA1 GLU 109 HA -0.02 0.30 0.81 -0.75 4.29 4.63 2d9nA1 GLU 109 HB2 -0.00 -0.05 0.08 -0.04 2.09 2.08 2d9nA1 GLU 109 HB3 -0.02 0.04 0.15 -0.04 1.99 2.12 2d9nA1 GLU 109 HG2 -0.01 0.15 -0.14 -0.04 2.34 2.30 2d9nA1 GLU 109 HG3 -0.00 -0.07 -0.16 -0.04 2.34 2.06 2d9nA1 CYS 110 H -0.03 0.22 -0.44 -0.55 8.50 7.71 2d9nA1 CYS 110 HA 0.03 0.09 0.48 -0.75 4.58 4.43 2d9nA1 CYS 110 HB2 0.00 -0.05 0.00 -0.04 2.97 2.89 2d9nA1 CYS 110 HB3 -0.30 0.15 0.05 -0.04 2.97 2.84 2d9nA1 PRO 111 HA -0.04 0.11 0.32 -0.51 4.44 4.32 2d9nA1 PRO 111 HB2 -0.12 0.01 0.06 -0.04 2.28 2.19 2d9nA1 PRO 111 HB3 -0.05 0.04 0.10 -0.04 2.02 2.07 2d9nA1 PRO 111 HG2 -0.26 -0.01 -0.03 -0.04 2.03 1.69 2d9nA1 PRO 111 HG3 -0.06 0.04 0.06 -0.04 2.03 2.03 2d9nA1 PRO 111 HD2 0.07 -0.03 0.21 -0.04 3.68 3.88 2d9nA1 PRO 111 HD3 -0.01 0.32 0.30 -0.04 3.65 4.22 2d9nA1 PHE 112 H 0.03 -0.09 -0.91 -0.55 8.34 6.81 2d9nA1 PHE 112 HA -0.01 0.31 0.75 -0.75 4.62 4.92 2d9nA1 PHE 112 HB2 0.00 -0.09 -0.07 -0.04 3.15 2.95 2d9nA1 PHE 112 HB3 0.01 -0.06 -0.11 -0.04 3.06 2.86 2d9nA1 PHE 112 HD2 0.04 0.10 -0.17 -0.04 7.28 7.21 2d9nA1 PHE 112 HE2 0.02 0.02 -0.07 -0.04 7.38 7.30 2d9nA1 PHE 112 HZ -0.01 0.00 -0.04 -0.04 7.32 7.23 2d9nA1 LEU 113 H 0.23 0.18 0.15 -0.55 8.37 8.38 2d9nA1 LEU 113 HA -0.00 0.18 0.60 -0.75 4.35 4.37 2d9nA1 LEU 113 HB2 0.09 -0.17 0.12 -0.04 1.64 1.63 2d9nA1 LEU 113 HB3 0.05 0.03 -0.04 -0.04 1.64 1.64 2d9nA1 LEU 113 HG 0.03 -0.00 -0.03 -0.04 1.64 1.60 2d9nA1 LEU 113 HD13 0.09 -0.05 -0.21 -0.04 0.93 0.72 2d9nA1 LEU 113 HD23 0.04 0.06 0.01 -0.04 0.89 0.96 2d9nA1 HIS 114 H -0.01 0.25 0.11 -0.55 8.41 8.22 2d9nA1 HIS 114 HA -0.27 0.08 0.90 -0.75 4.63 4.59 2d9nA1 HIS 114 HB2 -0.24 0.05 0.16 -0.04 3.26 3.19 2d9nA1 HIS 114 HB3 -0.73 0.02 0.03 -0.04 3.20 2.47 2d9nA1 HIS 114 HD2 -0.06 0.04 -0.09 -0.04 6.97 6.82 2d9nA1 HIS 114 HE1 0.02 0.02 0.04 -0.04 7.75 7.78 2d9nA1 ILE 115 H 0.17 0.20 -0.02 -0.55 8.25 8.05 2d9nA1 ILE 115 HA 0.06 0.15 0.91 -0.75 4.18 4.55 2d9nA1 ILE 115 HB 0.12 0.01 -0.02 -0.04 1.89 1.96 2d9nA1 ILE 115 HG12 0.04 0.07 -0.14 -0.04 1.49 1.41 2d9nA1 ILE 115 HG13 0.07 -0.16 -0.34 -0.04 1.21 0.74 2d9nA1 ILE 115 HG23 0.07 0.00 -0.10 -0.04 0.93 0.86 2d9nA1 ILE 115 HD13 0.05 0.02 -0.09 -0.04 0.88 0.82 2d9nA1 ASP 116 H 0.10 0.14 0.13 -0.55 8.40 8.23 2d9nA1 ASP 116 HA 0.25 0.20 0.51 -0.75 4.63 4.84 2d9nA1 ASP 116 HB2 0.08 0.06 0.14 -0.04 2.71 2.95 2d9nA1 ASP 116 HB3 0.05 -0.12 0.06 -0.04 2.70 2.65 2d9nA1 PRO 117 HA 0.04 0.15 0.38 -0.51 4.44 4.50 2d9nA1 PRO 117 HB2 0.00 0.00 0.09 -0.04 2.28 2.33 2d9nA1 PRO 117 HB3 -0.03 0.13 0.11 -0.04 2.02 2.19 2d9nA1 PRO 117 HG2 -0.01 -0.02 0.01 -0.04 2.03 1.97 2d9nA1 PRO 117 HG3 -0.09 0.13 0.09 -0.04 2.03 2.13 2d9nA1 PRO 117 HD2 0.01 0.03 0.24 -0.04 3.68 3.91 2d9nA1 PRO 117 HD3 -0.10 0.28 0.27 -0.04 3.65 4.05 2d9nA1 GLU 118 H 0.06 0.02 -0.83 -0.55 8.60 7.31 2d9nA1 GLU 118 HA 0.11 0.20 0.76 -0.75 4.29 4.61 2d9nA1 GLU 118 HB2 0.07 0.00 -0.02 -0.04 2.09 2.09 2d9nA1 GLU 118 HB3 0.15 0.02 0.10 -0.04 1.99 2.22 2d9nA1 GLU 118 HG2 0.06 0.06 -0.14 -0.04 2.34 2.28 2d9nA1 GLU 118 HG3 0.04 -0.02 -0.06 -0.04 2.34 2.27 2d9nA1 SER 119 H 0.09 0.42 -0.19 -0.55 8.46 8.23 2d9nA1 SER 119 HA 0.27 0.21 0.88 -0.75 4.49 5.09 2d9nA1 SER 119 HB2 -0.04 -0.11 0.01 -0.04 3.95 3.77 2d9nA1 SER 119 HB3 0.03 0.05 0.07 -0.04 3.93 4.05 2d9nA1 LYS 120 H 0.12 0.10 -0.43 -0.55 8.42 7.66 2d9nA1 LYS 120 HA 0.09 0.26 0.80 -0.75 4.32 4.72 2d9nA1 LYS 120 HB2 0.06 0.02 0.02 -0.04 1.87 1.93 2d9nA1 LYS 120 HB3 0.05 -0.02 0.15 -0.04 1.79 1.93 2d9nA1 LYS 120 HG2 0.06 0.03 -0.11 -0.04 1.46 1.40 2d9nA1 LYS 120 HG3 0.07 -0.03 -0.40 -0.04 1.46 1.06 2d9nA1 LYS 120 HD2 0.07 -0.00 -0.20 -0.04 1.69 1.52 2d9nA1 LYS 120 HD3 0.05 0.00 -0.08 -0.04 1.68 1.61 2d9nA1 LYS 120 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.97 2d9nA1 LYS 120 HE3 0.05 -0.02 -0.04 -0.04 2.99 2.93 2d9nA1 ILE 121 H 0.15 0.21 -0.29 -0.55 8.25 7.76 2d9nA1 ILE 121 HA 0.04 0.15 0.91 -0.75 4.18 4.52 2d9nA1 ILE 121 HB 0.05 0.03 -0.02 -0.04 1.89 1.92 2d9nA1 ILE 121 HG12 0.04 -0.01 -0.02 -0.04 1.49 1.46 2d9nA1 ILE 121 HG13 0.05 0.11 -0.25 -0.04 1.21 1.08 2d9nA1 ILE 121 HG23 -0.00 -0.03 -0.07 -0.04 0.93 0.79 2d9nA1 ILE 121 HD13 0.12 0.05 -0.14 -0.04 0.88 0.87 2d9nA1 LYS 122 H 0.01 0.11 0.09 -0.55 8.42 8.08 2d9nA1 LYS 122 HA 0.01 0.14 0.35 -0.75 4.32 4.07 2d9nA1 LYS 122 HB2 0.01 0.03 0.10 -0.04 1.87 1.97 2d9nA1 LYS 122 HB3 -0.01 -0.15 0.17 -0.04 1.79 1.76 2d9nA1 LYS 122 HG2 -0.01 -0.03 -0.02 -0.04 1.46 1.36 2d9nA1 LYS 122 HG3 -0.02 0.08 -0.22 -0.04 1.46 1.27 2d9nA1 LYS 122 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 2d9nA1 LYS 122 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 2d9nA1 LYS 122 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2d9nA1 LYS 122 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 2d9nA1 ASP 123 H -0.03 0.01 0.02 -0.55 8.40 7.85 2d9nA1 ASP 123 HA -0.06 0.02 0.30 -0.75 4.63 4.14 2d9nA1 ASP 123 HB2 -0.04 -0.01 0.10 -0.04 2.71 2.72 2d9nA1 ASP 123 HB3 -0.05 -0.10 0.06 -0.04 2.70 2.57 2d9nA1 CYS 124 H -0.11 -0.10 -0.40 -0.55 8.50 7.35 2d9nA1 CYS 124 HA -0.36 -0.00 0.28 -0.75 4.58 3.75 2d9nA1 CYS 124 HB2 -0.14 0.06 -0.07 -0.04 2.97 2.78 2d9nA1 CYS 124 HB3 -0.91 -0.08 0.02 -0.04 2.97 1.96 2d9nA1 PRO 125 HA -0.30 0.12 0.42 -0.51 4.44 4.16 2d9nA1 PRO 125 HB2 -0.53 0.03 0.07 -0.04 2.28 1.80 2d9nA1 PRO 125 HB3 -0.42 0.01 0.13 -0.04 2.02 1.69 2d9nA1 PRO 125 HG2 -4.16 0.04 -0.01 -0.04 2.03 -2.14 2d9nA1 PRO 125 HG3 -0.94 0.01 0.07 -0.04 2.03 1.12 2d9nA1 PRO 125 HD2 -1.41 0.07 0.19 -0.04 3.68 2.49 2d9nA1 PRO 125 HD3 -0.62 0.11 0.17 -0.04 3.65 3.26 2d9nA1 TRP 126 H -0.71 0.02 -0.86 -0.55 7.97 5.88 2d9nA1 TRP 126 HA 0.01 0.11 0.65 -0.75 4.62 4.64 2d9nA1 TRP 126 HB2 0.01 0.02 0.15 -0.04 3.23 3.38 2d9nA1 TRP 126 HB3 0.02 0.00 0.09 -0.04 3.23 3.30 2d9nA1 TRP 126 HD1 0.02 0.21 0.21 -0.04 7.22 7.61 2d9nA1 TRP 126 HE1 0.01 -0.01 0.04 -0.04 10.20 10.20 2d9nA1 TRP 126 HE3 0.01 0.18 -0.43 -0.04 7.59 7.31 2d9nA1 TRP 126 HZ2 0.01 -0.02 0.00 -0.04 7.44 7.39 2d9nA1 TRP 126 HZ3 0.01 0.05 -0.07 -0.04 7.13 7.08 2d9nA1 TRP 126 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.13 2d9nA1 SER 127 H 0.14 0.21 -0.20 -0.55 8.46 8.06 2d9nA1 SER 127 HA 0.08 0.26 0.76 -0.75 4.49 4.83 2d9nA1 SER 127 HB2 0.03 -0.10 -0.04 -0.04 3.95 3.80 2d9nA1 SER 127 HB3 0.03 -0.17 0.12 -0.04 3.93 3.86 2d9nA1 GLY 128 H 0.04 0.10 0.07 -0.55 8.43 8.09 2d9nA1 GLY 128 HA2 0.05 0.06 0.29 -0.51 4.01 3.90 2d9nA1 GLY 128 HA3 0.03 -0.00 0.39 -0.51 4.01 3.92 2d9nA1 PRO 129 HA 0.04 0.13 0.46 -0.51 4.44 4.56 2d9nA1 PRO 129 HB2 0.03 0.06 -0.03 -0.04 2.28 2.29 2d9nA1 PRO 129 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2d9nA1 PRO 129 HG2 0.03 -0.06 0.09 -0.04 2.03 2.05 2d9nA1 PRO 129 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 2d9nA1 PRO 129 HD2 0.03 0.04 0.11 -0.04 3.68 3.81 2d9nA1 PRO 129 HD3 0.03 0.12 0.15 -0.04 3.65 3.91 2d9nA1 SER 130 H 0.04 0.02 -0.12 -0.55 8.46 7.86 2d9nA1 SER 130 HA 0.06 -0.03 0.30 -0.75 4.49 4.06 2d9nA1 SER 130 HB2 0.06 0.08 0.10 -0.04 3.95 4.15 2d9nA1 SER 130 HB3 0.03 -0.08 0.08 -0.04 3.93 3.92 2d9nA1 SER 131 H 0.11 0.29 -0.71 -0.55 8.46 7.61 2d9nA1 SER 131 HA 0.21 -0.03 0.58 -0.75 4.49 4.49 2d9nA1 SER 131 HB2 0.24 -0.22 -0.02 -0.04 3.95 3.92 2d9nA1 SER 131 HB3 0.11 0.35 0.03 -0.04 3.93 4.39 2d9nA1 GLY 132 H 0.03 0.06 0.10 -0.55 8.43 8.08 2d9nA1 GLY 132 HA2 0.03 0.19 0.36 -0.51 4.01 4.08 2d9nA1 GLY 132 HA3 0.00 -0.04 0.22 -0.51 4.01 3.69