============================================================================= 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. TYR 17 0.840 -7.347 -0.626 6.942 -99.200 -91.000 PHE 32 1.000 -1.682 1.166 8.261 -99.200 -91.000 TYR 33 0.840 1.538 8.375 3.858 -99.200 -91.000 TRP 36 1.040 5.931 13.271 11.162 -99.200 -91.000 TRP6 36 1.020 5.573 14.412 13.195 -99.200 -91.000 HIS 39 0.900 13.513 4.695 6.230 -99.200 -91.000 TYR 47 0.840 3.168 2.399 -1.631 -99.200 -91.000 TYR 54 0.840 1.407 -3.539 -8.529 -99.200 -91.000 PHE 59 1.000 0.531 -5.232 -13.764 -99.200 -91.000 PHE 82 1.000 4.903 6.306 14.061 -99.200 -91.000 TYR 88 0.840 -5.184 -5.134 5.564 -99.200 -91.000 TYR 99 0.840 7.499 -7.084 4.467 -99.200 -91.000 PHE 111 1.000 5.146 -6.465 0.945 -99.200 -91.000 TYR 118 0.840 -6.592 -11.168 -8.159 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djjA9 GLY 1 HA2 0.00 -0.02 0.16 -0.51 4.01 3.65 2djjA9 GLY 1 HA3 0.00 -0.08 0.20 -0.51 4.01 3.62 2djjA9 PRO 2 HA 0.01 -0.00 0.44 -0.51 4.44 4.38 2djjA9 PRO 2 HB2 0.01 0.11 0.05 -0.04 2.28 2.41 2djjA9 PRO 2 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 2djjA9 PRO 2 HG2 0.01 0.05 0.03 -0.04 2.03 2.08 2djjA9 PRO 2 HG3 0.01 -0.01 0.07 -0.04 2.03 2.06 2djjA9 PRO 2 HD2 0.01 0.04 0.16 -0.04 3.68 3.85 2djjA9 PRO 2 HD3 0.01 0.15 0.14 -0.04 3.65 3.91 2djjA9 LEU 3 H 0.01 0.03 0.15 -0.55 8.37 8.01 2djjA9 LEU 3 HA 0.00 0.16 0.52 -0.75 4.35 4.28 2djjA9 LEU 3 HB2 0.00 -0.16 0.19 -0.04 1.64 1.63 2djjA9 LEU 3 HB3 0.00 0.06 0.12 -0.04 1.64 1.78 2djjA9 LEU 3 HG 0.01 -0.02 0.04 -0.04 1.64 1.63 2djjA9 LEU 3 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.72 2djjA9 LEU 3 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 2djjA9 GLY 4 H 0.01 0.02 0.17 -0.55 8.43 8.07 2djjA9 GLY 4 HA2 0.01 0.01 0.34 -0.51 4.01 3.85 2djjA9 GLY 4 HA3 0.01 0.26 0.91 -0.51 4.01 4.69 2djjA9 SER 5 H 0.01 -0.02 0.11 -0.55 8.46 8.01 2djjA9 SER 5 HA 0.01 0.24 0.76 -0.75 4.49 4.75 2djjA9 SER 5 HB2 0.00 -0.05 0.11 -0.04 3.95 3.97 2djjA9 SER 5 HB3 0.00 0.01 0.21 -0.04 3.93 4.12 2djjA9 GLU 6 H 0.01 0.16 -0.44 -0.55 8.60 7.78 2djjA9 GLU 6 HA 0.00 0.21 0.84 -0.75 4.29 4.60 2djjA9 GLU 6 HB2 0.00 0.05 0.01 -0.04 2.09 2.11 2djjA9 GLU 6 HB3 0.00 0.01 -0.14 -0.04 1.99 1.82 2djjA9 GLU 6 HG2 0.00 0.03 -0.05 -0.04 2.34 2.28 2djjA9 GLU 6 HG3 0.00 0.04 -0.08 -0.04 2.34 2.26 2djjA9 GLY 7 H 0.00 0.29 0.13 -0.55 8.43 8.30 2djjA9 GLY 7 HA2 -0.00 0.08 0.50 -0.51 4.01 4.08 2djjA9 GLY 7 HA3 0.00 0.03 0.23 -0.51 4.01 3.76 2djjA9 PRO 8 HA -0.01 0.12 0.42 -0.51 4.44 4.46 2djjA9 PRO 8 HB2 -0.02 0.00 -0.23 -0.04 2.28 2.00 2djjA9 PRO 8 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 2djjA9 PRO 8 HG2 -0.02 -0.10 0.27 -0.04 2.03 2.13 2djjA9 PRO 8 HG3 -0.01 0.25 0.25 -0.04 2.03 2.48 2djjA9 PRO 8 HD2 -0.00 0.09 0.23 -0.04 3.68 3.95 2djjA9 PRO 8 HD3 -0.00 0.13 0.16 -0.04 3.65 3.90 2djjA9 VAL 9 H -0.03 0.02 -0.03 -0.55 8.24 7.65 2djjA9 VAL 9 HA -0.09 0.06 0.37 -0.75 4.13 3.72 2djjA9 VAL 9 HB -0.02 -0.09 0.00 -0.04 2.12 1.98 2djjA9 VAL 9 HG13 0.07 -0.02 -0.43 -0.04 0.97 0.55 2djjA9 VAL 9 HG23 -0.40 -0.03 0.05 -0.04 0.95 0.53 2djjA9 THR 10 H -0.05 0.46 0.20 -0.55 8.28 8.33 2djjA9 THR 10 HA -0.01 0.16 0.47 -0.75 4.39 4.25 2djjA9 THR 10 HB -0.02 -0.08 0.03 -0.04 4.32 4.20 2djjA9 THR 10 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 2djjA9 VAL 11 H 0.01 0.48 0.15 -0.55 8.24 8.33 2djjA9 VAL 11 HA 0.03 0.00 0.44 -0.75 4.13 3.85 2djjA9 VAL 11 HB 0.03 0.01 0.15 -0.04 2.12 2.27 2djjA9 VAL 11 HG13 0.10 -0.01 -0.19 -0.04 0.97 0.82 2djjA9 VAL 11 HG23 0.02 0.03 -0.14 -0.04 0.95 0.83 2djjA9 VAL 12 H -0.00 0.25 0.46 -0.55 8.24 8.40 2djjA9 VAL 12 HA 0.00 0.09 0.79 -0.75 4.13 4.25 2djjA9 VAL 12 HB 0.01 -0.04 0.11 -0.04 2.12 2.15 2djjA9 VAL 12 HG13 0.01 -0.00 -0.33 -0.04 0.97 0.61 2djjA9 VAL 12 HG23 -0.01 0.04 -0.18 -0.04 0.95 0.76 2djjA9 VAL 13 H 0.01 0.22 0.18 -0.55 8.24 8.09 2djjA9 VAL 13 HA -0.03 0.06 0.55 -0.75 4.13 3.96 2djjA9 VAL 13 HB -0.01 0.17 0.14 -0.04 2.12 2.38 2djjA9 VAL 13 HG13 0.00 -0.01 0.06 -0.04 0.97 0.98 2djjA9 VAL 13 HG23 -0.02 -0.02 0.14 -0.04 0.95 1.01 2djjA9 ALA 14 H -0.01 0.15 0.20 -0.55 8.40 8.20 2djjA9 ALA 14 HA 0.12 0.11 0.35 -0.75 4.34 4.17 2djjA9 ALA 14 HB3 0.04 0.05 -0.09 -0.04 1.41 1.37 2djjA9 LYS 15 H 0.03 -0.05 -0.57 -0.55 8.42 7.27 2djjA9 LYS 15 HA 0.03 0.19 0.46 -0.75 4.32 4.25 2djjA9 LYS 15 HB2 0.01 0.09 0.07 -0.04 1.87 2.00 2djjA9 LYS 15 HB3 0.01 -0.09 0.06 -0.04 1.79 1.73 2djjA9 LYS 15 HG2 0.01 -0.09 -0.12 -0.04 1.46 1.21 2djjA9 LYS 15 HG3 0.01 0.06 -0.32 -0.04 1.46 1.16 2djjA9 LYS 15 HD2 -0.00 0.04 -0.04 -0.04 1.69 1.64 2djjA9 LYS 15 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 2djjA9 LYS 15 HE2 -0.00 -0.07 0.01 -0.04 2.99 2.88 2djjA9 LYS 15 HE3 -0.00 0.05 -0.00 -0.04 2.99 3.00 2djjA9 ASN 16 H 0.04 0.35 -0.17 -0.55 8.53 8.20 2djjA9 ASN 16 HA -0.01 0.29 0.93 -0.75 4.76 5.21 2djjA9 ASN 16 HB2 -0.00 -0.02 -0.04 -0.04 2.88 2.77 2djjA9 ASN 16 HB3 -0.01 0.09 0.07 -0.04 2.79 2.90 2djjA9 ASN 16 HD21 0.01 -0.05 0.08 -0.04 7.03 7.03 2djjA9 ASN 16 HD22 0.00 0.04 0.05 -0.04 7.74 7.79 2djjA9 TYR 17 H 0.12 0.55 0.01 -0.55 8.29 8.42 2djjA9 TYR 17 HA -0.10 -0.04 0.37 -0.75 4.56 4.03 2djjA9 TYR 17 HB2 -0.15 0.09 -0.05 -0.04 3.06 2.91 2djjA9 TYR 17 HB3 -0.06 -0.00 -0.05 -0.04 2.98 2.83 2djjA9 TYR 17 HD2 -0.15 0.02 -0.02 -0.04 7.15 6.95 2djjA9 TYR 17 HE2 -0.51 0.04 -0.07 -0.04 6.85 6.27 2djjA9 ASN 18 H -0.16 0.14 -0.81 -0.55 8.53 7.15 2djjA9 ASN 18 HA -0.62 0.20 0.74 -0.75 4.76 4.32 2djjA9 ASN 18 HB2 -0.17 0.06 0.08 -0.04 2.88 2.81 2djjA9 ASN 18 HB3 -0.24 -0.00 -0.03 -0.04 2.79 2.47 2djjA9 ASN 18 HD21 -0.07 0.01 -0.18 -0.04 7.03 6.76 2djjA9 ASN 18 HD22 -0.04 0.02 -0.13 -0.04 7.74 7.55 2djjA9 GLU 19 H -0.13 0.50 -0.20 -0.55 8.60 8.22 2djjA9 GLU 19 HA -0.07 0.22 0.81 -0.75 4.29 4.50 2djjA9 GLU 19 HB2 -0.05 -0.09 0.09 -0.04 2.09 2.00 2djjA9 GLU 19 HB3 -0.04 0.01 0.01 -0.04 1.99 1.93 2djjA9 GLU 19 HG2 -0.03 0.05 0.07 -0.04 2.34 2.39 2djjA9 GLU 19 HG3 -0.03 0.00 0.01 -0.04 2.34 2.28 2djjA9 ILE 20 H -0.10 0.23 0.14 -0.55 8.25 7.98 2djjA9 ILE 20 HA -0.04 0.26 0.92 -0.75 4.18 4.57 2djjA9 ILE 20 HB -0.03 -0.07 -0.04 -0.04 1.89 1.71 2djjA9 ILE 20 HG12 -0.03 0.10 -0.07 -0.04 1.49 1.45 2djjA9 ILE 20 HG13 -0.01 -0.04 -0.10 -0.04 1.21 1.01 2djjA9 ILE 20 HG23 -0.02 0.02 -0.05 -0.04 0.93 0.84 2djjA9 ILE 20 HD13 -0.02 0.05 -0.20 -0.04 0.88 0.67 2djjA9 VAL 21 H -0.11 0.02 0.13 -0.55 8.24 7.73 2djjA9 VAL 21 HA -0.04 0.13 0.60 -0.75 4.13 4.07 2djjA9 VAL 21 HB -0.03 0.27 0.23 -0.04 2.12 2.55 2djjA9 VAL 21 HG13 -0.15 -0.01 -0.06 -0.04 0.97 0.71 2djjA9 VAL 21 HG23 0.01 -0.03 -0.01 -0.04 0.95 0.88 2djjA9 LEU 22 H -0.25 -0.04 -0.25 -0.55 8.37 7.28 2djjA9 LEU 22 HA -0.03 0.19 0.71 -0.75 4.35 4.47 2djjA9 LEU 22 HB2 -0.57 0.05 0.22 -0.04 1.64 1.30 2djjA9 LEU 22 HB3 -0.19 0.17 -0.09 -0.04 1.64 1.49 2djjA9 LEU 22 HG 0.12 0.03 0.14 -0.04 1.64 1.89 2djjA9 LEU 22 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.84 2djjA9 LEU 22 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 2djjA9 ASP 23 H -0.04 0.04 -0.88 -0.55 8.40 6.97 2djjA9 ASP 23 HA -0.01 0.02 0.22 -0.75 4.63 4.11 2djjA9 ASP 23 HB2 -0.00 -0.05 0.06 -0.04 2.71 2.68 2djjA9 ASP 23 HB3 -0.02 0.21 -0.06 -0.04 2.70 2.79 2djjA9 ASP 24 H 0.03 0.11 0.12 -0.55 8.40 8.11 2djjA9 ASP 24 HA 0.07 0.22 0.85 -0.75 4.63 5.01 2djjA9 ASP 24 HB2 0.05 -0.00 0.05 -0.04 2.71 2.76 2djjA9 ASP 24 HB3 0.04 0.07 -0.04 -0.04 2.70 2.74 2djjA9 THR 25 H 0.05 0.03 -0.11 -0.55 8.28 7.70 2djjA9 THR 25 HA 0.10 0.23 0.91 -0.75 4.39 4.88 2djjA9 THR 25 HB 0.04 -0.01 0.02 -0.04 4.32 4.34 2djjA9 THR 25 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 2djjA9 LYS 26 H 0.04 0.06 -0.04 -0.55 8.42 7.93 2djjA9 LYS 26 HA -0.19 0.12 0.69 -0.75 4.32 4.18 2djjA9 LYS 26 HB2 -0.06 0.01 -0.17 -0.04 1.87 1.60 2djjA9 LYS 26 HB3 -0.22 -0.02 -0.28 -0.04 1.79 1.23 2djjA9 LYS 26 HG2 -0.16 0.44 0.01 -0.04 1.46 1.71 2djjA9 LYS 26 HG3 -0.10 0.12 -0.62 -0.04 1.46 0.82 2djjA9 LYS 26 HD2 -0.02 -0.09 -0.15 -0.04 1.69 1.38 2djjA9 LYS 26 HD3 -0.03 -0.12 -0.12 -0.04 1.68 1.38 2djjA9 LYS 26 HE2 -0.03 -0.08 -0.05 -0.04 2.99 2.79 2djjA9 LYS 26 HE3 -0.06 0.41 -0.05 -0.04 2.99 3.25 2djjA9 ASP 27 H -0.15 0.10 0.08 -0.55 8.40 7.88 2djjA9 ASP 27 HA 0.11 0.17 0.62 -0.75 4.63 4.78 2djjA9 ASP 27 HB2 0.05 -0.00 0.19 -0.04 2.71 2.92 2djjA9 ASP 27 HB3 0.11 0.09 -0.01 -0.04 2.70 2.85 2djjA9 VAL 28 H 0.12 0.71 0.19 -0.55 8.24 8.71 2djjA9 VAL 28 HA 0.03 0.36 1.13 -0.75 4.13 4.91 2djjA9 VAL 28 HB 0.08 0.12 0.29 -0.04 2.12 2.57 2djjA9 VAL 28 HG13 0.00 0.02 -0.01 -0.04 0.97 0.94 2djjA9 VAL 28 HG23 0.03 0.07 -0.05 -0.04 0.95 0.95 2djjA9 LEU 29 H -0.01 0.54 0.34 -0.55 8.37 8.70 2djjA9 LEU 29 HA 0.04 0.12 0.87 -0.75 4.35 4.64 2djjA9 LEU 29 HB2 -0.12 0.00 -0.01 -0.04 1.64 1.46 2djjA9 LEU 29 HB3 -0.18 -0.07 0.22 -0.04 1.64 1.56 2djjA9 LEU 29 HG -0.22 0.04 -0.27 -0.04 1.64 1.14 2djjA9 LEU 29 HD13 -0.54 0.01 -0.16 -0.04 0.93 0.19 2djjA9 LEU 29 HD23 -0.47 -0.01 -0.07 -0.04 0.89 0.29 2djjA9 ILE 30 H 0.16 0.69 0.29 -0.55 8.25 8.84 2djjA9 ILE 30 HA 0.01 0.18 0.51 -0.75 4.18 4.13 2djjA9 ILE 30 HB 0.05 0.09 0.07 -0.04 1.89 2.06 2djjA9 ILE 30 HG12 -0.30 -0.15 -0.21 -0.04 1.49 0.80 2djjA9 ILE 30 HG13 -0.09 0.00 -0.14 -0.04 1.21 0.93 2djjA9 ILE 30 HG23 0.13 -0.01 0.04 -0.04 0.93 1.05 2djjA9 ILE 30 HD13 -0.70 0.01 -0.11 -0.04 0.88 0.04 2djjA9 GLU 31 H 0.02 0.33 0.26 -0.55 8.60 8.66 2djjA9 GLU 31 HA 0.08 0.19 1.03 -0.75 4.29 4.84 2djjA9 GLU 31 HB2 -0.17 0.01 -0.08 -0.04 2.09 1.81 2djjA9 GLU 31 HB3 -0.41 0.03 0.18 -0.04 1.99 1.75 2djjA9 GLU 31 HG2 -0.29 -0.07 -0.11 -0.04 2.34 1.83 2djjA9 GLU 31 HG3 -0.12 0.07 -0.17 -0.04 2.34 2.08 2djjA9 PHE 32 H 0.37 0.58 0.25 -0.55 8.34 8.99 2djjA9 PHE 32 HA 0.12 0.16 0.55 -0.75 4.62 4.70 2djjA9 PHE 32 HB2 0.09 -0.00 0.34 -0.04 3.15 3.54 2djjA9 PHE 32 HB3 0.06 -0.05 0.10 -0.04 3.06 3.13 2djjA9 PHE 32 HD2 0.00 0.11 -0.02 -0.04 7.28 7.33 2djjA9 PHE 32 HE2 -0.10 -0.02 -0.05 -0.04 7.38 7.17 2djjA9 PHE 32 HZ -0.53 0.02 -0.06 -0.04 7.32 6.72 2djjA9 TYR 33 H 0.19 0.47 0.55 -0.55 8.29 8.95 2djjA9 TYR 33 HA 0.17 0.12 0.77 -0.75 4.56 4.87 2djjA9 TYR 33 HB2 0.06 -0.18 0.24 -0.04 3.06 3.14 2djjA9 TYR 33 HB3 -0.01 0.18 -0.14 -0.04 2.98 2.96 2djjA9 TYR 33 HD2 -0.01 0.19 0.11 -0.04 7.15 7.40 2djjA9 TYR 33 HE2 -0.03 -0.04 -0.28 -0.04 6.85 6.46 2djjA9 ALA 34 H 0.30 0.21 0.24 -0.55 8.40 8.60 2djjA9 ALA 34 HA -0.24 0.13 0.81 -0.75 4.34 4.28 2djjA9 ALA 34 HB3 0.34 0.00 -0.01 -0.04 1.41 1.70 2djjA9 PRO 35 HA 0.06 0.21 0.61 -0.51 4.44 4.82 2djjA9 PRO 35 HB2 -0.09 0.11 0.01 -0.04 2.28 2.28 2djjA9 PRO 35 HB3 -0.13 0.05 0.05 -0.04 2.02 1.96 2djjA9 PRO 35 HG2 -0.54 0.10 0.01 -0.04 2.03 1.56 2djjA9 PRO 35 HG3 -0.38 0.09 0.04 -0.04 2.03 1.74 2djjA9 PRO 35 HD2 -0.75 0.05 0.20 -0.04 3.68 3.15 2djjA9 PRO 35 HD3 -0.37 0.11 0.20 -0.04 3.65 3.54 2djjA9 TRP 36 H 0.17 0.08 -0.03 -0.55 7.97 7.63 2djjA9 TRP 36 HA 0.04 0.30 0.77 -0.75 4.62 4.97 2djjA9 TRP 36 HB2 0.03 0.03 0.14 -0.04 3.23 3.40 2djjA9 TRP 36 HB3 0.03 0.07 -0.01 -0.04 3.23 3.27 2djjA9 TRP 36 HD1 0.08 -0.11 -0.21 -0.04 7.22 6.93 2djjA9 TRP 36 HE1 0.15 0.02 -0.06 -0.04 10.20 10.28 2djjA9 TRP 36 HE3 0.02 0.02 -0.00 -0.04 7.59 7.59 2djjA9 TRP 36 HZ2 0.06 0.03 -0.01 -0.04 7.44 7.48 2djjA9 TRP 36 HZ3 0.02 0.02 -0.00 -0.04 7.13 7.13 2djjA9 TRP 36 HH2 0.02 0.03 -0.00 -0.04 7.19 7.20 2djjA9 CYS 37 H 0.43 0.07 -0.46 -0.55 8.50 7.99 2djjA9 CYS 37 HA 0.18 0.13 0.48 -0.75 4.58 4.62 2djjA9 CYS 37 HB2 0.34 -0.06 0.13 -0.04 2.97 3.34 2djjA9 CYS 37 HB3 0.23 -0.07 0.22 -0.04 2.97 3.31 2djjA9 GLY 38 H 0.05 0.35 0.32 -0.55 8.43 8.60 2djjA9 GLY 38 HA2 0.07 0.13 0.33 -0.51 4.01 4.03 2djjA9 GLY 38 HA3 0.05 0.10 0.34 -0.51 4.01 3.99 2djjA9 HIS 39 H 0.15 -0.02 -0.43 -0.55 8.41 7.56 2djjA9 HIS 39 HA 0.00 0.22 0.67 -0.75 4.63 4.77 2djjA9 HIS 39 HB2 -0.02 0.02 0.05 -0.04 3.26 3.28 2djjA9 HIS 39 HB3 0.01 0.01 0.02 -0.04 3.20 3.20 2djjA9 HIS 39 HD2 0.00 0.06 -0.12 -0.04 6.97 6.87 2djjA9 HIS 39 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 2djjA9 CYS 40 H 0.14 0.05 -0.02 -0.55 8.50 8.12 2djjA9 CYS 40 HA -0.04 0.09 0.43 -0.75 4.58 4.31 2djjA9 CYS 40 HB2 0.18 -0.10 0.20 -0.04 2.97 3.22 2djjA9 CYS 40 HB3 0.09 0.09 0.01 -0.04 2.97 3.11 2djjA9 LYS 41 H 0.06 0.39 -0.43 -0.55 8.42 7.89 2djjA9 LYS 41 HA 0.00 0.05 0.34 -0.75 4.32 3.96 2djjA9 LYS 41 HB2 0.05 0.07 -0.04 -0.04 1.87 1.91 2djjA9 LYS 41 HB3 0.03 0.00 -0.02 -0.04 1.79 1.76 2djjA9 LYS 41 HG2 0.08 -0.04 -0.03 -0.04 1.46 1.42 2djjA9 LYS 41 HG3 0.11 0.13 -0.21 -0.04 1.46 1.44 2djjA9 LYS 41 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.66 2djjA9 LYS 41 HD3 0.08 0.06 -0.05 -0.04 1.68 1.72 2djjA9 LYS 41 HE2 0.09 -0.03 -0.20 -0.04 2.99 2.81 2djjA9 LYS 41 HE3 0.05 0.00 -0.05 -0.04 2.99 2.95 2djjA9 ALA 42 H -0.06 0.35 -0.72 -0.55 8.40 7.43 2djjA9 ALA 42 HA -0.04 0.13 0.64 -0.75 4.34 4.31 2djjA9 ALA 42 HB3 -0.11 0.05 0.09 -0.04 1.41 1.40 2djjA9 LEU 43 H -0.10 0.35 -0.28 -0.55 8.37 7.79 2djjA9 LEU 43 HA -0.08 0.05 0.57 -0.75 4.35 4.13 2djjA9 LEU 43 HB2 -0.17 0.16 0.20 -0.04 1.64 1.79 2djjA9 LEU 43 HB3 -0.27 -0.02 0.02 -0.04 1.64 1.33 2djjA9 LEU 43 HG -0.10 -0.03 -0.13 -0.04 1.64 1.34 2djjA9 LEU 43 HD13 -0.17 -0.00 -0.12 -0.04 0.93 0.60 2djjA9 LEU 43 HD23 -0.09 -0.04 0.01 -0.04 0.89 0.72 2djjA9 ALA 44 H -0.09 0.28 -0.34 -0.55 8.40 7.71 2djjA9 ALA 44 HA -0.05 0.05 0.46 -0.75 4.34 4.04 2djjA9 ALA 44 HB3 -0.06 0.05 0.03 -0.04 1.41 1.39 2djjA9 PRO 45 HA -0.00 0.10 0.37 -0.51 4.44 4.40 2djjA9 PRO 45 HB2 -0.01 0.02 -0.06 -0.04 2.28 2.19 2djjA9 PRO 45 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 2djjA9 PRO 45 HG2 -0.02 0.22 0.09 -0.04 2.03 2.28 2djjA9 PRO 45 HG3 -0.01 0.08 0.09 -0.04 2.03 2.14 2djjA9 PRO 45 HD2 -0.04 0.14 -0.82 -0.04 3.68 2.92 2djjA9 PRO 45 HD3 -0.03 0.33 0.00 -0.04 3.65 3.91 2djjA9 LYS 46 H 0.01 0.28 -0.57 -0.55 8.42 7.59 2djjA9 LYS 46 HA -0.00 0.10 0.66 -0.75 4.32 4.33 2djjA9 LYS 46 HB2 -0.00 -0.08 0.00 -0.04 1.87 1.74 2djjA9 LYS 46 HB3 0.00 0.02 -0.05 -0.04 1.79 1.72 2djjA9 LYS 46 HG2 0.11 0.24 -0.02 -0.04 1.46 1.75 2djjA9 LYS 46 HG3 0.07 -0.03 -0.15 -0.04 1.46 1.31 2djjA9 LYS 46 HD2 -0.03 0.02 0.18 -0.04 1.69 1.82 2djjA9 LYS 46 HD3 -0.00 0.07 0.06 -0.04 1.68 1.76 2djjA9 LYS 46 HE2 -0.01 -0.16 -0.03 -0.04 2.99 2.75 2djjA9 LYS 46 HE3 -0.04 0.25 0.20 -0.04 2.99 3.36 2djjA9 TYR 47 H 0.11 0.22 -0.26 -0.55 8.29 7.80 2djjA9 TYR 47 HA -0.14 0.06 0.56 -0.75 4.56 4.29 2djjA9 TYR 47 HB2 -0.12 0.22 0.27 -0.04 3.06 3.38 2djjA9 TYR 47 HB3 -0.13 0.00 -0.00 -0.04 2.98 2.81 2djjA9 TYR 47 HD2 -0.16 -0.03 -0.11 -0.04 7.15 6.81 2djjA9 TYR 47 HE2 -0.18 0.09 -0.15 -0.04 6.85 6.57 2djjA9 GLU 48 H 0.03 0.57 -0.17 -0.55 8.60 8.48 2djjA9 GLU 48 HA -0.02 0.05 0.70 -0.75 4.29 4.27 2djjA9 GLU 48 HB2 0.00 0.08 0.09 -0.04 2.09 2.23 2djjA9 GLU 48 HB3 -0.00 0.01 0.03 -0.04 1.99 1.98 2djjA9 GLU 48 HG2 0.00 -0.07 -0.01 -0.04 2.34 2.23 2djjA9 GLU 48 HG3 0.00 0.06 -0.04 -0.04 2.34 2.32 2djjA9 GLU 49 H -0.01 0.21 -0.23 -0.55 8.60 8.02 2djjA9 GLU 49 HA 0.00 0.16 0.65 -0.75 4.29 4.34 2djjA9 GLU 49 HB2 -0.00 0.15 0.26 -0.04 2.09 2.46 2djjA9 GLU 49 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 2djjA9 GLU 49 HG2 0.01 -0.00 0.04 -0.04 2.34 2.34 2djjA9 GLU 49 HG3 0.00 0.08 0.07 -0.04 2.34 2.45 2djjA9 LEU 50 H -0.06 0.44 -0.07 -0.55 8.37 8.13 2djjA9 LEU 50 HA -0.01 0.09 0.55 -0.75 4.35 4.22 2djjA9 LEU 50 HB2 -0.11 -0.02 0.22 -0.04 1.64 1.68 2djjA9 LEU 50 HB3 -0.29 0.04 0.13 -0.04 1.64 1.48 2djjA9 LEU 50 HG -0.26 -0.05 0.01 -0.04 1.64 1.30 2djjA9 LEU 50 HD13 -1.10 0.00 -0.19 -0.04 0.93 -0.40 2djjA9 LEU 50 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 2djjA9 GLY 51 H -0.18 0.11 -0.35 -0.55 8.43 7.46 2djjA9 GLY 51 HA2 -0.24 0.01 0.42 -0.51 4.01 3.69 2djjA9 GLY 51 HA3 -0.20 0.35 0.39 -0.51 4.01 4.04 2djjA9 ALA 52 H -0.03 0.22 -0.56 -0.55 8.40 7.48 2djjA9 ALA 52 HA 0.01 0.10 0.29 -0.75 4.34 3.98 2djjA9 ALA 52 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 2djjA9 LEU 53 H 0.07 0.38 -0.40 -0.55 8.37 7.87 2djjA9 LEU 53 HA 0.08 -0.05 0.42 -0.75 4.35 4.04 2djjA9 LEU 53 HB2 0.23 0.11 0.13 -0.04 1.64 2.07 2djjA9 LEU 53 HB3 0.25 -0.10 0.07 -0.04 1.64 1.82 2djjA9 LEU 53 HG 0.06 0.12 0.17 -0.04 1.64 1.94 2djjA9 LEU 53 HD13 0.09 -0.07 0.01 -0.04 0.93 0.91 2djjA9 LEU 53 HD23 0.05 -0.03 0.04 -0.04 0.89 0.91 2djjA9 TYR 54 H 0.26 0.36 -0.61 -0.55 8.29 7.75 2djjA9 TYR 54 HA 0.25 -0.02 0.42 -0.75 4.56 4.46 2djjA9 TYR 54 HB2 -0.07 0.05 0.17 -0.04 3.06 3.17 2djjA9 TYR 54 HB3 -0.05 0.03 0.02 -0.04 2.98 2.94 2djjA9 TYR 54 HD2 -0.05 -0.01 -0.28 -0.04 7.15 6.77 2djjA9 TYR 54 HE2 -0.17 -0.06 -0.13 -0.04 6.85 6.46 2djjA9 ALA 55 H 0.10 0.36 -0.27 -0.55 8.40 8.04 2djjA9 ALA 55 HA 0.03 0.28 0.85 -0.75 4.34 4.74 2djjA9 ALA 55 HB3 0.01 -0.03 0.07 -0.04 1.41 1.41 2djjA9 LYS 56 H 0.03 -0.03 -0.41 -0.55 8.42 7.46 2djjA9 LYS 56 HA -0.02 0.13 0.73 -0.75 4.32 4.40 2djjA9 LYS 56 HB2 0.00 0.16 -0.12 -0.04 1.87 1.87 2djjA9 LYS 56 HB3 -0.01 -0.11 -0.10 -0.04 1.79 1.53 2djjA9 LYS 56 HG2 -0.02 -0.07 0.04 -0.04 1.46 1.37 2djjA9 LYS 56 HG3 -0.01 0.15 0.16 -0.04 1.46 1.71 2djjA9 LYS 56 HD2 -0.01 -0.07 -0.05 -0.04 1.69 1.52 2djjA9 LYS 56 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 2djjA9 LYS 56 HE2 -0.00 0.13 -0.15 -0.04 2.99 2.93 2djjA9 LYS 56 HE3 -0.00 -0.11 -0.03 -0.04 2.99 2.81 2djjA9 SER 57 H -0.01 0.15 0.17 -0.55 8.46 8.22 2djjA9 SER 57 HA -0.13 0.09 0.41 -0.75 4.49 4.11 2djjA9 SER 57 HB2 -0.01 -0.08 0.32 -0.04 3.95 4.14 2djjA9 SER 57 HB3 -0.33 0.06 0.27 -0.04 3.93 3.88 2djjA9 GLU 58 H -0.73 0.15 0.15 -0.55 8.60 7.62 2djjA9 GLU 58 HA -0.31 0.18 0.56 -0.75 4.29 3.97 2djjA9 GLU 58 HB2 -0.88 0.00 0.10 -0.04 2.09 1.27 2djjA9 GLU 58 HB3 -0.30 0.03 0.20 -0.04 1.99 1.88 2djjA9 GLU 58 HG2 -0.29 -0.06 0.04 -0.04 2.34 1.99 2djjA9 GLU 58 HG3 -0.30 0.00 0.07 -0.04 2.34 2.07 2djjA9 PHE 59 H -0.43 0.13 -0.85 -0.55 8.34 6.63 2djjA9 PHE 59 HA -0.15 0.11 0.81 -0.75 4.62 4.64 2djjA9 PHE 59 HB2 -0.40 0.19 0.05 -0.04 3.15 2.95 2djjA9 PHE 59 HB3 -0.35 -0.09 0.13 -0.04 3.06 2.71 2djjA9 PHE 59 HD2 -0.20 0.15 -0.18 -0.04 7.28 7.00 2djjA9 PHE 59 HE2 -0.06 0.00 -0.07 -0.04 7.38 7.21 2djjA9 PHE 59 HZ -0.05 0.00 -0.05 -0.04 7.32 7.19 2djjA9 LYS 60 H -0.10 0.24 -0.31 -0.55 8.42 7.69 2djjA9 LYS 60 HA 0.00 0.18 0.21 -0.75 4.32 3.96 2djjA9 LYS 60 HB2 -0.02 0.13 -0.31 -0.04 1.87 1.63 2djjA9 LYS 60 HB3 -0.04 -0.11 -0.41 -0.04 1.79 1.18 2djjA9 LYS 60 HG2 -0.08 0.21 -0.05 -0.04 1.46 1.50 2djjA9 LYS 60 HG3 -0.05 -0.08 -0.25 -0.04 1.46 1.04 2djjA9 LYS 60 HD2 -0.03 -0.05 -0.14 -0.04 1.69 1.43 2djjA9 LYS 60 HD3 -0.04 0.04 -0.03 -0.04 1.68 1.62 2djjA9 LYS 60 HE2 -0.06 0.06 -0.01 -0.04 2.99 2.94 2djjA9 LYS 60 HE3 -0.04 -0.07 -0.05 -0.04 2.99 2.79 2djjA9 ASP 61 H -0.04 -0.12 -0.65 -0.55 8.40 7.04 2djjA9 ASP 61 HA -0.04 0.20 0.79 -0.75 4.63 4.83 2djjA9 ASP 61 HB2 -0.03 -0.01 0.02 -0.04 2.71 2.65 2djjA9 ASP 61 HB3 -0.03 -0.02 -0.07 -0.04 2.70 2.54 2djjA9 ARG 62 H -0.04 -0.14 -0.36 -0.55 8.46 7.37 2djjA9 ARG 62 HA -0.28 0.09 0.56 -0.75 4.34 3.96 2djjA9 ARG 62 HB2 -0.01 -0.03 0.18 -0.04 1.90 2.00 2djjA9 ARG 62 HB3 -0.09 0.07 0.27 -0.04 1.80 2.01 2djjA9 ARG 62 HG2 -0.41 -0.14 0.18 -0.04 1.67 1.25 2djjA9 ARG 62 HG3 -0.16 0.05 0.09 -0.04 1.67 1.61 2djjA9 ARG 62 HD2 0.10 0.05 0.07 -0.04 3.22 3.40 2djjA9 ARG 62 HD3 0.03 -0.01 0.08 -0.04 3.22 3.28 2djjA9 VAL 63 H -0.26 -0.03 0.17 -0.55 8.24 7.57 2djjA9 VAL 63 HA -0.10 0.01 0.50 -0.75 4.13 3.78 2djjA9 VAL 63 HB -0.06 -0.19 0.19 -0.04 2.12 2.02 2djjA9 VAL 63 HG13 -0.33 0.01 0.04 -0.04 0.97 0.64 2djjA9 VAL 63 HG23 0.16 -0.03 -0.16 -0.04 0.95 0.89 2djjA9 VAL 64 H 0.02 0.53 0.32 -0.55 8.24 8.55 2djjA9 VAL 64 HA 0.11 0.23 0.86 -0.75 4.13 4.57 2djjA9 VAL 64 HB -0.00 -0.08 0.01 -0.04 2.12 2.00 2djjA9 VAL 64 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.74 2djjA9 VAL 64 HG23 -0.01 0.09 -0.19 -0.04 0.95 0.79 2djjA9 ILE 65 H -0.02 0.23 0.07 -0.55 8.25 7.98 2djjA9 ILE 65 HA -0.23 0.04 0.78 -0.75 4.18 4.02 2djjA9 ILE 65 HB -0.40 -0.07 0.25 -0.04 1.89 1.62 2djjA9 ILE 65 HG12 -0.39 0.08 -0.06 -0.04 1.49 1.07 2djjA9 ILE 65 HG13 -0.75 -0.08 -0.26 -0.04 1.21 0.08 2djjA9 ILE 65 HG23 -1.26 0.03 -0.04 -0.04 0.93 -0.38 2djjA9 ILE 65 HD13 -0.66 0.01 -0.19 -0.04 0.88 -0.00 2djjA9 ALA 66 H -0.07 0.23 0.29 -0.55 8.40 8.31 2djjA9 ALA 66 HA -0.02 0.18 0.83 -0.75 4.34 4.58 2djjA9 ALA 66 HB3 -0.01 -0.03 -0.01 -0.04 1.41 1.32 2djjA9 LYS 67 H 0.01 0.39 0.30 -0.55 8.42 8.57 2djjA9 LYS 67 HA -0.03 -0.22 0.61 -0.75 4.32 3.92 2djjA9 LYS 67 HB2 -0.09 0.14 0.06 -0.04 1.87 1.94 2djjA9 LYS 67 HB3 0.16 0.13 -0.30 -0.04 1.79 1.73 2djjA9 LYS 67 HG2 0.04 0.03 -0.36 -0.04 1.46 1.12 2djjA9 LYS 67 HG3 0.08 -0.09 -0.30 -0.04 1.46 1.10 2djjA9 LYS 67 HD2 -0.01 -0.03 -0.22 -0.04 1.69 1.39 2djjA9 LYS 67 HD3 -0.77 0.05 -0.16 -0.04 1.68 0.76 2djjA9 LYS 67 HE2 -0.02 0.02 -0.22 -0.04 2.99 2.74 2djjA9 LYS 67 HE3 -0.17 0.02 -0.15 -0.04 2.99 2.65 2djjA9 VAL 68 H -0.04 0.33 -0.02 -0.55 8.24 7.96 2djjA9 VAL 68 HA -0.02 0.13 0.53 -0.75 4.13 4.02 2djjA9 VAL 68 HB -0.28 0.36 -0.13 -0.04 2.12 2.03 2djjA9 VAL 68 HG13 -1.07 -0.02 -0.20 -0.04 0.97 -0.36 2djjA9 VAL 68 HG23 -0.11 -0.04 0.03 -0.04 0.95 0.78 2djjA9 ASP 69 H -0.12 0.12 0.12 -0.55 8.40 7.97 2djjA9 ASP 69 HA -0.49 0.27 0.80 -0.75 4.63 4.46 2djjA9 ASP 69 HB2 -0.25 0.12 0.09 -0.04 2.71 2.62 2djjA9 ASP 69 HB3 -0.19 -0.26 0.21 -0.04 2.70 2.42 2djjA9 ALA 70 H -0.06 0.84 0.42 -0.55 8.40 9.05 2djjA9 ALA 70 HA 0.06 0.11 0.61 -0.75 4.34 4.37 2djjA9 ALA 70 HB3 0.11 0.03 0.14 -0.04 1.41 1.65 2djjA9 THR 71 H -0.15 -0.27 -0.69 -0.55 8.28 6.62 2djjA9 THR 71 HA -0.18 0.21 0.53 -0.75 4.39 4.20 2djjA9 THR 71 HB -0.22 0.15 -0.12 -0.04 4.32 4.09 2djjA9 THR 71 HG23 -0.26 -0.01 -0.03 -0.04 1.22 0.88 2djjA9 ALA 72 H -0.18 -0.22 0.07 -0.55 8.40 7.52 2djjA9 ALA 72 HA -0.16 0.27 0.82 -0.75 4.34 4.52 2djjA9 ALA 72 HB3 -0.17 -0.01 0.08 -0.04 1.41 1.27 2djjA9 ASN 73 H -0.10 -0.04 -0.01 -0.55 8.53 7.83 2djjA9 ASN 73 HA -0.05 0.29 0.89 -0.75 4.76 5.13 2djjA9 ASN 73 HB2 -0.03 0.03 0.17 -0.04 2.88 3.01 2djjA9 ASN 73 HB3 -0.03 -0.05 0.21 -0.04 2.79 2.88 2djjA9 ASN 73 HD21 -0.08 0.27 -0.59 -0.04 7.03 6.60 2djjA9 ASN 73 HD22 -0.11 0.01 -0.02 -0.04 7.74 7.58 2djjA9 ASP 74 H -0.01 0.02 0.01 -0.55 8.40 7.87 2djjA9 ASP 74 HA -0.02 0.22 0.72 -0.75 4.63 4.79 2djjA9 ASP 74 HB2 -0.01 -0.08 -0.01 -0.04 2.71 2.58 2djjA9 ASP 74 HB3 0.00 0.05 0.05 -0.04 2.70 2.76 2djjA9 VAL 75 H 0.01 0.15 -0.02 -0.55 8.24 7.82 2djjA9 VAL 75 HA 0.07 0.15 0.64 -0.75 4.13 4.24 2djjA9 VAL 75 HB 0.05 0.01 0.07 -0.04 2.12 2.21 2djjA9 VAL 75 HG13 0.12 -0.05 -0.02 -0.04 0.97 0.97 2djjA9 VAL 75 HG23 -0.02 0.05 -0.06 -0.04 0.95 0.89 2djjA9 PRO 76 HA 0.04 0.13 0.42 -0.51 4.44 4.52 2djjA9 PRO 76 HB2 0.08 0.04 -0.01 -0.04 2.28 2.35 2djjA9 PRO 76 HB3 0.07 0.05 0.07 -0.04 2.02 2.17 2djjA9 PRO 76 HG2 0.19 0.04 0.03 -0.04 2.03 2.24 2djjA9 PRO 76 HG3 0.16 0.07 0.06 -0.04 2.03 2.28 2djjA9 PRO 76 HD2 0.18 0.03 0.21 -0.04 3.68 4.06 2djjA9 PRO 76 HD3 0.14 0.22 0.24 -0.04 3.65 4.22 2djjA9 ASP 77 H 0.06 0.05 -0.19 -0.55 8.40 7.77 2djjA9 ASP 77 HA 0.03 0.12 0.58 -0.75 4.63 4.60 2djjA9 ASP 77 HB2 0.04 -0.07 0.06 -0.04 2.71 2.70 2djjA9 ASP 77 HB3 -0.06 0.02 -0.12 -0.04 2.70 2.51 2djjA9 GLU 78 H -0.00 0.21 0.13 -0.55 8.60 8.39 2djjA9 GLU 78 HA -0.03 0.05 0.33 -0.75 4.29 3.89 2djjA9 GLU 78 HB2 -0.01 0.07 0.08 -0.04 2.09 2.19 2djjA9 GLU 78 HB3 -0.01 -0.02 0.17 -0.04 1.99 2.09 2djjA9 GLU 78 HG2 -0.01 -0.06 -0.34 -0.04 2.34 1.89 2djjA9 GLU 78 HG3 -0.01 0.03 -0.09 -0.04 2.34 2.23 2djjA9 ILE 79 H -0.07 0.21 0.14 -0.55 8.25 7.97 2djjA9 ILE 79 HA -0.07 0.12 0.61 -0.75 4.18 4.08 2djjA9 ILE 79 HB -0.06 -0.01 0.12 -0.04 1.89 1.89 2djjA9 ILE 79 HG12 -0.37 0.00 -0.13 -0.04 1.49 0.95 2djjA9 ILE 79 HG13 -0.24 0.27 0.05 -0.04 1.21 1.25 2djjA9 ILE 79 HG23 -0.03 -0.06 -0.34 -0.04 0.93 0.46 2djjA9 ILE 79 HD13 -0.69 -0.03 -0.01 -0.04 0.88 0.10 2djjA9 GLN 80 H -0.01 0.34 0.05 -0.55 8.47 8.31 2djjA9 GLN 80 HA 0.03 0.04 0.29 -0.75 4.36 3.97 2djjA9 GLN 80 HB2 0.01 0.01 0.00 -0.04 2.15 2.13 2djjA9 GLN 80 HB3 0.01 -0.00 0.08 -0.04 2.02 2.06 2djjA9 GLN 80 HG2 0.00 -0.01 0.02 -0.04 2.40 2.37 2djjA9 GLN 80 HG3 0.00 0.02 -0.02 -0.04 2.39 2.35 2djjA9 GLN 80 HE21 -0.01 -0.11 0.10 -0.04 6.97 6.91 2djjA9 GLN 80 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68 2djjA9 GLY 81 H 0.03 0.03 -0.59 -0.55 8.43 7.35 2djjA9 GLY 81 HA2 0.04 0.15 0.85 -0.51 4.01 4.54 2djjA9 GLY 81 HA3 0.01 -0.01 0.23 -0.51 4.01 3.73 2djjA9 PHE 82 H 0.11 0.17 0.08 -0.55 8.34 8.15 2djjA9 PHE 82 HA 0.02 0.24 0.82 -0.75 4.62 4.94 2djjA9 PHE 82 HB2 0.06 -0.12 0.05 -0.04 3.15 3.10 2djjA9 PHE 82 HB3 -0.00 0.08 -0.05 -0.04 3.06 3.05 2djjA9 PHE 82 HD2 0.07 -0.01 -0.10 -0.04 7.28 7.20 2djjA9 PHE 82 HE2 0.14 -0.05 -0.04 -0.04 7.38 7.39 2djjA9 PHE 82 HZ 0.11 -0.02 -0.02 -0.04 7.32 7.35 2djjA9 PRO 83 HA 0.34 -0.01 0.29 -0.51 4.44 4.55 2djjA9 PRO 83 HB2 0.19 0.14 0.14 -0.04 2.28 2.71 2djjA9 PRO 83 HB3 0.29 0.04 0.16 -0.04 2.02 2.46 2djjA9 PRO 83 HG2 0.15 -0.04 0.12 -0.04 2.03 2.22 2djjA9 PRO 83 HG3 0.23 -0.13 0.08 -0.04 2.03 2.18 2djjA9 PRO 83 HD2 0.02 0.11 0.16 -0.04 3.68 3.93 2djjA9 PRO 83 HD3 -0.11 0.09 0.45 -0.04 3.65 4.03 2djjA9 THR 84 H 0.28 0.32 0.26 -0.55 8.28 8.59 2djjA9 THR 84 HA 0.16 0.28 0.76 -0.75 4.39 4.83 2djjA9 THR 84 HB -0.03 -0.18 0.01 -0.04 4.32 4.09 2djjA9 THR 84 HG23 0.09 -0.07 -0.01 -0.04 1.22 1.19 2djjA9 ILE 85 H 0.26 0.48 -0.14 -0.55 8.25 8.30 2djjA9 ILE 85 HA 0.22 0.31 1.22 -0.75 4.18 5.18 2djjA9 ILE 85 HB 0.23 -0.11 0.02 -0.04 1.89 1.99 2djjA9 ILE 85 HG12 0.05 0.02 -0.25 -0.04 1.49 1.26 2djjA9 ILE 85 HG13 0.13 0.04 -0.52 -0.04 1.21 0.82 2djjA9 ILE 85 HG23 -0.19 0.03 -0.28 -0.04 0.93 0.45 2djjA9 ILE 85 HD13 -0.05 -0.02 -0.12 -0.04 0.88 0.64 2djjA9 LYS 86 H 0.38 0.39 0.21 -0.55 8.42 8.84 2djjA9 LYS 86 HA 0.30 0.32 0.50 -0.75 4.32 4.68 2djjA9 LYS 86 HB2 0.66 -0.02 0.07 -0.04 1.87 2.54 2djjA9 LYS 86 HB3 0.36 0.03 -0.19 -0.04 1.79 1.96 2djjA9 LYS 86 HG2 0.16 0.04 -0.17 -0.04 1.46 1.45 2djjA9 LYS 86 HG3 0.23 -0.12 -0.25 -0.04 1.46 1.28 2djjA9 LYS 86 HD2 -0.02 0.03 -0.10 -0.04 1.69 1.56 2djjA9 LYS 86 HD3 0.18 -0.03 -0.09 -0.04 1.68 1.70 2djjA9 LYS 86 HE2 0.45 -0.05 -0.07 -0.04 2.99 3.28 2djjA9 LYS 86 HE3 0.52 0.04 -0.11 -0.04 2.99 3.40 2djjA9 LEU 87 H 0.27 0.24 0.11 -0.55 8.37 8.45 2djjA9 LEU 87 HA 0.22 0.17 0.97 -0.75 4.35 4.95 2djjA9 LEU 87 HB2 0.36 0.04 0.01 -0.04 1.64 2.00 2djjA9 LEU 87 HB3 0.28 -0.02 0.23 -0.04 1.64 2.08 2djjA9 LEU 87 HG 0.28 -0.07 -0.22 -0.04 1.64 1.59 2djjA9 LEU 87 HD13 0.15 -0.00 -0.41 -0.04 0.93 0.63 2djjA9 LEU 87 HD23 0.10 -0.01 -0.32 -0.04 0.89 0.62 2djjA9 TYR 88 H 0.43 0.63 0.36 -0.55 8.29 9.16 2djjA9 TYR 88 HA 0.11 0.13 0.84 -0.75 4.56 4.88 2djjA9 TYR 88 HB2 0.10 0.24 0.42 -0.04 3.06 3.78 2djjA9 TYR 88 HB3 0.08 0.03 0.24 -0.04 2.98 3.29 2djjA9 TYR 88 HD2 0.13 0.04 -0.04 -0.04 7.15 7.24 2djjA9 TYR 88 HE2 0.26 -0.03 -0.06 -0.04 6.85 6.99 2djjA9 PRO 89 HA 0.14 -0.08 0.37 -0.51 4.44 4.35 2djjA9 PRO 89 HB2 0.09 -0.10 -0.03 -0.04 2.28 2.19 2djjA9 PRO 89 HB3 0.10 0.01 0.15 -0.04 2.02 2.24 2djjA9 PRO 89 HG2 0.06 -0.39 -0.11 -0.04 2.03 1.55 2djjA9 PRO 89 HG3 0.06 0.26 0.04 -0.04 2.03 2.35 2djjA9 PRO 89 HD2 0.03 0.23 0.22 -0.04 3.68 4.12 2djjA9 PRO 89 HD3 0.10 0.24 -0.02 -0.04 3.65 3.92 2djjA9 ALA 90 H 0.17 -0.03 -0.06 -0.55 8.40 7.93 2djjA9 ALA 90 HA 0.11 0.40 0.65 -0.75 4.34 4.75 2djjA9 ALA 90 HB3 0.23 -0.09 -0.51 -0.04 1.41 1.00 2djjA9 GLY 91 H 0.09 0.17 -0.65 -0.55 8.43 7.49 2djjA9 GLY 91 HA2 0.05 0.11 0.33 -0.51 4.01 3.98 2djjA9 GLY 91 HA3 0.04 0.12 0.36 -0.51 4.01 4.01 2djjA9 ALA 92 H 0.06 -0.01 -0.18 -0.55 8.40 7.73 2djjA9 ALA 92 HA 0.03 0.24 0.91 -0.75 4.34 4.76 2djjA9 ALA 92 HB3 0.03 0.05 0.07 -0.04 1.41 1.51 2djjA9 LYS 93 H 0.07 0.19 -0.26 -0.55 8.42 7.86 2djjA9 LYS 93 HA 0.07 0.08 0.47 -0.75 4.32 4.19 2djjA9 LYS 93 HB2 0.34 0.01 0.16 -0.04 1.87 2.34 2djjA9 LYS 93 HB3 0.15 0.16 0.02 -0.04 1.79 2.08 2djjA9 LYS 93 HG2 0.12 -0.04 -0.28 -0.04 1.46 1.22 2djjA9 LYS 93 HG3 0.09 0.20 -0.03 -0.04 1.46 1.67 2djjA9 LYS 93 HD2 0.06 -0.20 -0.13 -0.04 1.69 1.37 2djjA9 LYS 93 HD3 0.05 -0.01 -0.12 -0.04 1.68 1.56 2djjA9 LYS 93 HE2 0.05 0.06 -0.10 -0.04 2.99 2.96 2djjA9 LYS 93 HE3 0.08 -0.03 -0.12 -0.04 2.99 2.87 2djjA9 GLY 94 H 0.02 -0.04 -0.70 -0.55 8.43 7.17 2djjA9 GLY 94 HA2 0.05 0.15 0.67 -0.51 4.01 4.37 2djjA9 GLY 94 HA3 0.02 -0.01 0.23 -0.51 4.01 3.75 2djjA9 GLN 95 H -0.03 0.18 -0.23 -0.55 8.47 7.84 2djjA9 GLN 95 HA -0.04 0.15 0.82 -0.75 4.36 4.54 2djjA9 GLN 95 HB2 -0.00 -0.03 -0.08 -0.04 2.15 2.00 2djjA9 GLN 95 HB3 -0.01 -0.03 0.14 -0.04 2.02 2.08 2djjA9 GLN 95 HG2 -0.00 -0.00 0.17 -0.04 2.40 2.52 2djjA9 GLN 95 HG3 -0.01 0.07 0.12 -0.04 2.39 2.53 2djjA9 GLN 95 HE21 -0.00 0.03 0.05 -0.04 6.97 7.00 2djjA9 GLN 95 HE22 -0.00 -0.05 0.03 -0.04 7.69 7.63 2djjA9 PRO 96 HA -0.16 0.33 0.43 -0.51 4.44 4.54 2djjA9 PRO 96 HB2 -0.27 -0.10 -0.24 -0.04 2.28 1.64 2djjA9 PRO 96 HB3 -0.59 -0.08 -0.40 -0.04 2.02 0.91 2djjA9 PRO 96 HG2 -1.13 -0.02 -0.12 -0.04 2.03 0.72 2djjA9 PRO 96 HG3 -1.81 0.06 -0.06 -0.04 2.03 0.18 2djjA9 PRO 96 HD2 -0.18 0.15 -0.36 -0.04 3.68 3.25 2djjA9 PRO 96 HD3 -0.23 -0.03 -0.78 -0.04 3.65 2.56 2djjA9 VAL 97 H 0.10 0.22 0.25 -0.55 8.24 8.25 2djjA9 VAL 97 HA 0.11 0.27 0.94 -0.75 4.13 4.70 2djjA9 VAL 97 HB 0.41 -0.15 0.29 -0.04 2.12 2.63 2djjA9 VAL 97 HG13 0.19 0.03 -0.03 -0.04 0.97 1.12 2djjA9 VAL 97 HG23 0.12 0.04 0.03 -0.04 0.95 1.10 2djjA9 THR 98 H 0.09 0.34 -0.08 -0.55 8.28 8.08 2djjA9 THR 98 HA 0.20 -0.07 0.28 -0.75 4.39 4.05 2djjA9 THR 98 HB 0.06 0.01 0.01 -0.04 4.32 4.36 2djjA9 THR 98 HG23 0.01 -0.00 0.04 -0.04 1.22 1.23 2djjA9 TYR 99 H 0.31 0.04 0.01 -0.55 8.29 8.10 2djjA9 TYR 99 HA 0.12 0.20 0.86 -0.75 4.56 4.98 2djjA9 TYR 99 HB2 0.46 0.58 0.15 -0.04 3.06 4.22 2djjA9 TYR 99 HB3 0.29 -0.20 0.06 -0.04 2.98 3.09 2djjA9 TYR 99 HD2 0.18 -0.05 -0.07 -0.04 7.15 7.17 2djjA9 TYR 99 HE2 -0.15 0.00 0.00 -0.04 6.85 6.67 2djjA9 SER 100 H 0.31 0.11 0.20 -0.55 8.46 8.54 2djjA9 SER 100 HA 0.13 0.31 0.93 -0.75 4.49 5.10 2djjA9 SER 100 HB2 0.11 -0.00 0.09 -0.04 3.95 4.11 2djjA9 SER 100 HB3 0.07 0.04 -0.00 -0.04 3.93 3.99 2djjA9 GLY 101 H 0.35 0.11 0.20 -0.55 8.43 8.55 2djjA9 GLY 101 HA2 0.13 0.05 0.22 -0.51 4.01 3.90 2djjA9 GLY 101 HA3 0.12 0.15 0.55 -0.51 4.01 4.32 2djjA9 SER 102 H 0.03 0.19 -0.02 -0.55 8.46 8.11 2djjA9 SER 102 HA 0.07 0.05 0.41 -0.75 4.49 4.27 2djjA9 SER 102 HB2 0.07 -0.06 0.00 -0.04 3.95 3.92 2djjA9 SER 102 HB3 0.12 0.12 0.16 -0.04 3.93 4.29 2djjA9 ARG 103 H -0.00 0.20 0.03 -0.55 8.46 8.14 2djjA9 ARG 103 HA -0.04 0.12 0.42 -0.75 4.34 4.08 2djjA9 ARG 103 HB2 -0.04 0.06 0.18 -0.04 1.90 2.06 2djjA9 ARG 103 HB3 -0.09 0.01 0.08 -0.04 1.80 1.76 2djjA9 ARG 103 HG2 0.00 -0.03 0.02 -0.04 1.67 1.61 2djjA9 ARG 103 HG3 -0.01 0.03 0.10 -0.04 1.67 1.75 2djjA9 ARG 103 HD2 -0.03 0.04 0.03 -0.04 3.22 3.22 2djjA9 ARG 103 HD3 -0.01 -0.07 0.04 -0.04 3.22 3.15 2djjA9 THR 104 H 0.01 0.97 -0.15 -0.55 8.28 8.56 2djjA9 THR 104 HA 0.00 0.11 0.63 -0.75 4.39 4.38 2djjA9 THR 104 HB 0.02 0.19 -0.25 -0.04 4.32 4.24 2djjA9 THR 104 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.10 2djjA9 VAL 105 H 0.00 0.24 0.16 -0.55 8.24 8.09 2djjA9 VAL 105 HA -0.02 0.17 0.59 -0.75 4.13 4.12 2djjA9 VAL 105 HB 0.00 0.04 0.07 -0.04 2.12 2.19 2djjA9 VAL 105 HG13 -0.03 0.01 0.04 -0.04 0.97 0.95 2djjA9 VAL 105 HG23 -0.01 0.01 0.06 -0.04 0.95 0.97 2djjA9 GLU 106 H 0.01 0.10 -0.02 -0.55 8.60 8.15 2djjA9 GLU 106 HA 0.02 0.14 0.40 -0.75 4.29 4.08 2djjA9 GLU 106 HB2 0.02 0.03 -0.02 -0.04 2.09 2.08 2djjA9 GLU 106 HB3 0.02 0.10 0.05 -0.04 1.99 2.12 2djjA9 GLU 106 HG2 0.01 -0.10 0.10 -0.04 2.34 2.31 2djjA9 GLU 106 HG3 0.01 0.02 0.06 -0.04 2.34 2.39 2djjA9 ASP 107 H 0.03 0.07 -0.47 -0.55 8.40 7.48 2djjA9 ASP 107 HA 0.03 0.14 0.39 -0.75 4.63 4.44 2djjA9 ASP 107 HB2 0.05 0.08 -0.03 -0.04 2.71 2.78 2djjA9 ASP 107 HB3 0.06 0.06 -0.06 -0.04 2.70 2.73 2djjA9 LEU 108 H 0.02 0.08 -0.54 -0.55 8.37 7.40 2djjA9 LEU 108 HA 0.06 0.07 0.44 -0.75 4.35 4.17 2djjA9 LEU 108 HB2 -0.06 0.10 0.28 -0.04 1.64 1.92 2djjA9 LEU 108 HB3 -0.20 0.01 -0.03 -0.04 1.64 1.38 2djjA9 LEU 108 HG -0.02 0.10 0.06 -0.04 1.64 1.75 2djjA9 LEU 108 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.76 2djjA9 LEU 108 HD23 -0.19 -0.00 -0.04 -0.04 0.89 0.62 2djjA9 ILE 109 H 0.00 0.53 -0.04 -0.55 8.25 8.20 2djjA9 ILE 109 HA 0.08 0.09 0.36 -0.75 4.18 3.96 2djjA9 ILE 109 HB 0.03 0.05 0.16 -0.04 1.89 2.08 2djjA9 ILE 109 HG12 0.06 0.01 -0.00 -0.04 1.49 1.52 2djjA9 ILE 109 HG13 0.02 -0.05 0.04 -0.04 1.21 1.18 2djjA9 ILE 109 HG23 0.01 0.03 -0.04 -0.04 0.93 0.89 2djjA9 ILE 109 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 2djjA9 LYS 110 H 0.04 0.40 -0.21 -0.55 8.42 8.09 2djjA9 LYS 110 HA 0.03 0.08 0.26 -0.75 4.32 3.93 2djjA9 LYS 110 HB2 0.02 0.11 0.11 -0.04 1.87 2.06 2djjA9 LYS 110 HB3 -0.00 0.01 -0.05 -0.04 1.79 1.70 2djjA9 LYS 110 HG2 0.01 0.00 -0.03 -0.04 1.46 1.41 2djjA9 LYS 110 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.40 2djjA9 LYS 110 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 2djjA9 LYS 110 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 2djjA9 LYS 110 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 2djjA9 LYS 110 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2djjA9 PHE 111 H 0.14 0.07 -1.11 -0.55 8.34 6.88 2djjA9 PHE 111 HA -0.08 0.06 0.45 -0.75 4.62 4.30 2djjA9 PHE 111 HB2 -0.12 0.25 0.36 -0.04 3.15 3.60 2djjA9 PHE 111 HB3 -0.09 -0.06 0.30 -0.04 3.06 3.18 2djjA9 PHE 111 HD2 -0.19 -0.04 -0.27 -0.04 7.28 6.74 2djjA9 PHE 111 HE2 -0.53 -0.05 -0.04 -0.04 7.38 6.71 2djjA9 PHE 111 HZ -0.22 0.21 -0.02 -0.04 7.32 7.25 2djjA9 ILE 112 H 0.21 0.53 0.11 -0.55 8.25 8.55 2djjA9 ILE 112 HA 0.22 0.01 0.35 -0.75 4.18 4.00 2djjA9 ILE 112 HB 0.16 0.15 -0.03 -0.04 1.89 2.12 2djjA9 ILE 112 HG12 -0.01 -0.02 -0.13 -0.04 1.49 1.29 2djjA9 ILE 112 HG13 0.01 -0.06 -0.02 -0.04 1.21 1.10 2djjA9 ILE 112 HG23 0.11 -0.03 -0.06 -0.04 0.93 0.92 2djjA9 ILE 112 HD13 -0.13 0.04 -0.04 -0.04 0.88 0.71 2djjA9 ALA 113 H 0.11 0.14 -1.21 -0.55 8.40 6.89 2djjA9 ALA 113 HA 0.05 -0.14 0.42 -0.75 4.34 3.92 2djjA9 ALA 113 HB3 0.03 0.05 -0.27 -0.04 1.41 1.18 2djjA9 GLU 114 H 0.05 0.27 -0.15 -0.55 8.60 8.22 2djjA9 GLU 114 HA 0.01 0.17 0.89 -0.75 4.29 4.61 2djjA9 GLU 114 HB2 -0.04 0.14 0.21 -0.04 2.09 2.36 2djjA9 GLU 114 HB3 -0.02 -0.09 0.08 -0.04 1.99 1.92 2djjA9 GLU 114 HG2 0.01 -0.03 -0.26 -0.04 2.34 2.02 2djjA9 GLU 114 HG3 -0.01 0.01 0.06 -0.04 2.34 2.37 2djjA9 ASN 115 H 0.05 0.64 0.32 -0.55 8.53 9.00 2djjA9 ASN 115 HA 0.03 0.12 0.65 -0.75 4.76 4.81 2djjA9 ASN 115 HB2 0.21 0.13 -0.04 -0.04 2.88 3.13 2djjA9 ASN 115 HB3 0.17 -0.08 0.01 -0.04 2.79 2.84 2djjA9 ASN 115 HD21 -0.29 0.23 0.31 -0.04 7.03 7.24 2djjA9 ASN 115 HD22 -0.60 -0.06 0.03 -0.04 7.74 7.08 2djjA9 GLY 116 H 0.11 -0.05 -0.36 -0.55 8.43 7.58 2djjA9 GLY 116 HA2 0.12 0.02 0.52 -0.51 4.01 4.15 2djjA9 GLY 116 HA3 0.12 0.23 0.37 -0.51 4.01 4.21 2djjA9 LYS 117 H 0.13 -0.06 0.18 -0.55 8.42 8.11 2djjA9 LYS 117 HA 0.03 0.29 0.57 -0.75 4.32 4.46 2djjA9 LYS 117 HB2 0.07 -0.12 -0.01 -0.04 1.87 1.77 2djjA9 LYS 117 HB3 -0.01 0.11 -0.04 -0.04 1.79 1.81 2djjA9 LYS 117 HG2 0.06 0.08 -0.11 -0.04 1.46 1.45 2djjA9 LYS 117 HG3 0.06 -0.20 -0.17 -0.04 1.46 1.11 2djjA9 LYS 117 HD2 0.03 -0.02 -0.17 -0.04 1.69 1.49 2djjA9 LYS 117 HD3 0.01 0.04 -0.10 -0.04 1.68 1.59 2djjA9 LYS 117 HE2 0.02 0.06 -0.10 -0.04 2.99 2.94 2djjA9 LYS 117 HE3 0.02 0.04 -0.10 -0.04 2.99 2.91 2djjA9 TYR 118 H 0.23 -0.12 0.05 -0.55 8.29 7.90 2djjA9 TYR 118 HA 0.01 0.17 0.41 -0.75 4.56 4.40 2djjA9 TYR 118 HB2 0.02 -0.14 0.16 -0.04 3.06 3.06 2djjA9 TYR 118 HB3 -0.01 0.00 -0.02 -0.04 2.98 2.92 2djjA9 TYR 118 HD2 0.01 -0.09 0.02 -0.04 7.15 7.06 2djjA9 TYR 118 HE2 0.01 0.12 -0.00 -0.04 6.85 6.95 2djjA9 LYS 119 H 0.11 -0.02 -0.67 -0.55 8.42 7.28 2djjA9 LYS 119 HA 0.05 0.17 0.23 -0.75 4.32 4.01 2djjA9 LYS 119 HB2 0.03 0.05 0.10 -0.04 1.87 2.01 2djjA9 LYS 119 HB3 0.02 0.04 0.13 -0.04 1.79 1.94 2djjA9 LYS 119 HG2 0.02 0.14 -0.67 -0.04 1.46 0.91 2djjA9 LYS 119 HG3 0.01 -0.09 -0.12 -0.04 1.46 1.22 2djjA9 LYS 119 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 2djjA9 LYS 119 HD3 0.04 0.12 -0.23 -0.04 1.68 1.56 2djjA9 LYS 119 HE2 0.02 -0.08 0.08 -0.04 2.99 2.97 2djjA9 LYS 119 HE3 0.00 -0.12 -0.03 -0.04 2.99 2.81 2djjA9 ALA 120 H 0.06 0.02 -0.28 -0.55 8.40 7.66 2djjA9 ALA 120 HA -0.08 0.07 0.39 -0.75 4.34 3.97 2djjA9 ALA 120 HB3 -0.22 -0.01 0.03 -0.04 1.41 1.16 2djjA9 ALA 121 H -0.08 0.21 0.15 -0.55 8.40 8.13 2djjA9 ALA 121 HA -0.08 0.09 0.37 -0.75 4.34 3.97 2djjA9 ALA 121 HB3 -0.00 0.05 -0.21 -0.04 1.41 1.20