============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 28 1.040 -3.389 -1.973 -4.850 -99.200 -91.000 TRP6 28 1.020 -2.972 0.335 -4.594 -99.200 -91.000 TYR 41 0.840 -8.497 -3.465 -4.234 -99.200 -91.000 TRP 45 1.040 3.539 6.904 3.099 -99.200 -91.000 TRP6 45 1.020 4.951 5.950 1.466 -99.200 -91.000 TYR 56 0.840 -6.192 5.113 -4.280 -99.200 -91.000 TYR 63 0.840 -1.952 7.846 -3.723 -99.200 -91.000 TYR 74 0.840 8.578 8.401 4.183 -99.200 -91.000 TYR 75 0.840 8.457 1.149 8.078 -99.200 -91.000 PHE 89 1.000 -4.178 -2.727 6.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4xA5 GLY 1 HA2 -0.00 -0.06 0.14 -0.51 4.01 3.58 1x4xA5 GLY 1 HA3 -0.00 -0.02 0.13 -0.51 4.01 3.61 1x4xA5 SER 2 H -0.00 0.04 0.07 -0.55 8.46 8.02 1x4xA5 SER 2 HA -0.00 -0.03 0.42 -0.75 4.49 4.12 1x4xA5 SER 2 HB2 -0.00 0.09 0.03 -0.04 3.95 4.02 1x4xA5 SER 2 HB3 -0.00 -0.04 0.13 -0.04 3.93 3.98 1x4xA5 SER 3 H -0.00 0.06 0.26 -0.55 8.46 8.24 1x4xA5 SER 3 HA -0.00 0.21 0.85 -0.75 4.49 4.79 1x4xA5 SER 3 HB2 -0.00 -0.09 0.12 -0.04 3.95 3.93 1x4xA5 SER 3 HB3 -0.00 0.14 0.02 -0.04 3.93 4.05 1x4xA5 GLY 4 H -0.01 0.15 0.08 -0.55 8.43 8.11 1x4xA5 GLY 4 HA2 -0.01 -0.01 0.37 -0.51 4.01 3.86 1x4xA5 GLY 4 HA3 -0.01 0.12 0.85 -0.51 4.01 4.47 1x4xA5 SER 5 H -0.01 0.22 0.09 -0.55 8.46 8.21 1x4xA5 SER 5 HA -0.01 0.17 0.81 -0.75 4.49 4.70 1x4xA5 SER 5 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.95 1x4xA5 SER 5 HB3 -0.02 0.05 -0.02 -0.04 3.93 3.90 1x4xA5 SER 6 H -0.02 0.26 0.16 -0.55 8.46 8.31 1x4xA5 SER 6 HA -0.01 0.21 0.80 -0.75 4.49 4.73 1x4xA5 SER 6 HB2 -0.01 0.07 -0.21 -0.04 3.95 3.76 1x4xA5 SER 6 HB3 -0.02 -0.00 -0.04 -0.04 3.93 3.83 1x4xA5 GLY 7 H -0.02 0.25 0.10 -0.55 8.43 8.22 1x4xA5 GLY 7 HA2 -0.03 -0.08 0.19 -0.51 4.01 3.58 1x4xA5 GLY 7 HA3 -0.04 0.14 0.37 -0.51 4.01 3.98 1x4xA5 PRO 8 HA -0.01 0.02 0.37 -0.51 4.44 4.31 1x4xA5 PRO 8 HB2 -0.02 0.14 0.02 -0.04 2.28 2.38 1x4xA5 PRO 8 HB3 -0.02 0.02 0.05 -0.04 2.02 2.03 1x4xA5 PRO 8 HG2 -0.06 0.09 -0.07 -0.04 2.03 1.94 1x4xA5 PRO 8 HG3 -0.07 0.02 -0.10 -0.04 2.03 1.83 1x4xA5 PRO 8 HD2 -0.06 0.11 0.03 -0.04 3.68 3.72 1x4xA5 PRO 8 HD3 -0.05 0.04 0.01 -0.04 3.65 3.62 1x4xA5 ASP 9 H -0.00 0.03 0.03 -0.55 8.40 7.91 1x4xA5 ASP 9 HA -0.01 0.13 0.58 -0.75 4.63 4.58 1x4xA5 ASP 9 HB2 0.01 0.02 0.07 -0.04 2.71 2.77 1x4xA5 ASP 9 HB3 0.01 -0.04 0.01 -0.04 2.70 2.64 1x4xA5 GLN 10 H 0.00 0.06 0.13 -0.55 8.47 8.12 1x4xA5 GLN 10 HA -0.01 0.06 0.35 -0.75 4.36 4.01 1x4xA5 GLN 10 HB2 0.01 -0.03 0.13 -0.04 2.15 2.22 1x4xA5 GLN 10 HB3 0.02 -0.04 0.01 -0.04 2.02 1.96 1x4xA5 GLN 10 HG2 0.03 0.18 -0.04 -0.04 2.40 2.53 1x4xA5 GLN 10 HG3 0.02 -0.01 -0.01 -0.04 2.39 2.35 1x4xA5 GLN 10 HE21 0.04 0.13 0.01 -0.04 6.97 7.11 1x4xA5 GLN 10 HE22 0.03 -0.08 -0.00 -0.04 7.69 7.60 1x4xA5 CYS 11 H 0.01 0.26 0.16 -0.55 8.50 8.38 1x4xA5 CYS 11 HA 0.05 0.09 0.70 -0.75 4.58 4.67 1x4xA5 CYS 11 HB2 0.02 0.11 0.25 -0.04 2.97 3.30 1x4xA5 CYS 11 HB3 0.08 0.10 0.02 -0.04 2.97 3.13 1x4xA5 LYS 12 H 0.09 0.14 0.15 -0.55 8.42 8.25 1x4xA5 LYS 12 HA 0.07 0.11 0.66 -0.75 4.32 4.40 1x4xA5 LYS 12 HB2 0.09 -0.03 0.05 -0.04 1.87 1.94 1x4xA5 LYS 12 HB3 0.08 0.13 -0.01 -0.04 1.79 1.94 1x4xA5 LYS 12 HG2 0.05 -0.01 -0.07 -0.04 1.46 1.39 1x4xA5 LYS 12 HG3 0.05 -0.02 -0.02 -0.04 1.46 1.43 1x4xA5 LYS 12 HD2 0.05 0.03 0.03 -0.04 1.69 1.76 1x4xA5 LYS 12 HD3 0.05 0.03 0.06 -0.04 1.68 1.78 1x4xA5 LYS 12 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 1x4xA5 LYS 12 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 1x4xA5 PRO 13 HA 0.11 0.05 0.47 -0.51 4.44 4.57 1x4xA5 PRO 13 HB2 0.07 0.11 0.06 -0.04 2.28 2.48 1x4xA5 PRO 13 HB3 0.07 0.22 0.20 -0.04 2.02 2.46 1x4xA5 PRO 13 HG2 0.06 0.03 0.16 -0.04 2.03 2.24 1x4xA5 PRO 13 HG3 0.05 0.00 0.14 -0.04 2.03 2.19 1x4xA5 PRO 13 HD2 0.06 0.06 0.25 -0.04 3.68 4.01 1x4xA5 PRO 13 HD3 0.06 0.06 0.29 -0.04 3.65 4.02 1x4xA5 PRO 14 HA 0.17 0.19 0.56 -0.51 4.44 4.85 1x4xA5 PRO 14 HB2 0.25 -0.18 -0.20 -0.04 2.28 2.11 1x4xA5 PRO 14 HB3 0.42 -0.09 -0.33 -0.04 2.02 1.97 1x4xA5 PRO 14 HG2 0.19 0.04 -0.13 -0.04 2.03 2.08 1x4xA5 PRO 14 HG3 0.26 -0.05 -0.15 -0.04 2.03 2.05 1x4xA5 PRO 14 HD2 0.13 0.15 0.18 -0.04 3.68 4.10 1x4xA5 PRO 14 HD3 0.18 0.15 0.21 -0.04 3.65 4.15 1x4xA5 GLN 15 H 0.09 0.59 0.34 -0.55 8.47 8.94 1x4xA5 GLN 15 HA 0.06 0.17 0.94 -0.75 4.36 4.77 1x4xA5 GLN 15 HB2 0.03 0.04 0.03 -0.04 2.15 2.21 1x4xA5 GLN 15 HB3 0.02 -0.04 0.17 -0.04 2.02 2.13 1x4xA5 GLN 15 HG2 0.01 -0.05 -0.07 -0.04 2.40 2.25 1x4xA5 GLN 15 HG3 0.02 0.02 -0.41 -0.04 2.39 1.99 1x4xA5 GLN 15 HE21 0.02 0.05 -0.05 -0.04 6.97 6.94 1x4xA5 GLN 15 HE22 0.02 -0.05 0.03 -0.04 7.69 7.65 1x4xA5 VAL 16 H 0.06 0.20 0.13 -0.55 8.24 8.09 1x4xA5 VAL 16 HA 0.11 0.37 0.90 -0.75 4.13 4.75 1x4xA5 VAL 16 HB 0.13 -0.05 -0.07 -0.04 2.12 2.08 1x4xA5 VAL 16 HG13 0.16 0.02 -0.16 -0.04 0.97 0.95 1x4xA5 VAL 16 HG23 0.04 0.01 -0.03 -0.04 0.95 0.93 1x4xA5 THR 17 H 0.06 0.50 0.30 -0.55 8.28 8.59 1x4xA5 THR 17 HA 0.02 0.15 0.81 -0.75 4.39 4.62 1x4xA5 THR 17 HB -0.01 -0.07 0.06 -0.04 4.32 4.27 1x4xA5 THR 17 HG23 -0.01 -0.01 -0.20 -0.04 1.22 0.96 1x4xA5 CYS 18 H 0.02 0.21 0.04 -0.55 8.50 8.23 1x4xA5 CYS 18 HA 0.02 0.10 0.62 -0.75 4.58 4.57 1x4xA5 CYS 18 HB2 0.02 0.10 0.13 -0.04 2.97 3.18 1x4xA5 CYS 18 HB3 0.04 0.00 0.08 -0.04 2.97 3.05 1x4xA5 ARG 19 H -0.03 0.30 0.26 -0.55 8.46 8.44 1x4xA5 ARG 19 HA -0.03 0.00 0.23 -0.75 4.34 3.79 1x4xA5 ARG 19 HB2 -0.07 -0.10 -0.28 -0.04 1.90 1.41 1x4xA5 ARG 19 HB3 -0.05 -0.02 -0.10 -0.04 1.80 1.58 1x4xA5 ARG 19 HG2 -0.05 0.07 -0.06 -0.04 1.67 1.58 1x4xA5 ARG 19 HG3 -0.09 0.02 -0.18 -0.04 1.67 1.39 1x4xA5 ARG 19 HD2 -0.06 -0.01 -0.06 -0.04 3.22 3.04 1x4xA5 ARG 19 HD3 -0.05 -0.02 -0.05 -0.04 3.22 3.06 1x4xA5 SER 20 H -0.03 0.57 -0.18 -0.55 8.46 8.28 1x4xA5 SER 20 HA -0.01 0.19 0.45 -0.75 4.49 4.36 1x4xA5 SER 20 HB2 -0.03 -0.06 -0.23 -0.04 3.95 3.59 1x4xA5 SER 20 HB3 -0.02 -0.19 0.09 -0.04 3.93 3.78 1x4xA5 ALA 21 H -0.00 0.16 0.10 -0.55 8.40 8.11 1x4xA5 ALA 21 HA 0.02 0.18 0.37 -0.75 4.34 4.15 1x4xA5 ALA 21 HB3 0.01 0.02 0.02 -0.04 1.41 1.43 1x4xA5 THR 22 H -0.01 0.03 -0.25 -0.55 8.28 7.51 1x4xA5 THR 22 HA -0.00 0.26 0.55 -0.75 4.39 4.44 1x4xA5 THR 22 HB -0.01 -0.04 0.24 -0.04 4.32 4.47 1x4xA5 THR 22 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.06 1x4xA5 CYS 23 H -0.04 0.52 -0.55 -0.55 8.50 7.89 1x4xA5 CYS 23 HA -0.13 0.20 0.88 -0.75 4.58 4.76 1x4xA5 CYS 23 HB2 -0.06 -0.11 -0.12 -0.04 2.97 2.64 1x4xA5 CYS 23 HB3 -0.09 0.11 0.04 -0.04 2.97 2.98 1x4xA5 ALA 24 H -0.20 0.79 0.32 -0.55 8.40 8.76 1x4xA5 ALA 24 HA -0.05 0.04 0.94 -0.75 4.34 4.51 1x4xA5 ALA 24 HB3 -0.09 -0.01 -0.19 -0.04 1.41 1.08 1x4xA5 GLN 25 H -0.01 0.40 0.37 -0.55 8.47 8.68 1x4xA5 GLN 25 HA -0.13 0.12 1.10 -0.75 4.36 4.71 1x4xA5 GLN 25 HB2 -0.09 -0.01 -0.03 -0.04 2.15 1.98 1x4xA5 GLN 25 HB3 -0.04 -0.00 0.12 -0.04 2.02 2.05 1x4xA5 GLN 25 HG2 -0.07 -0.02 -0.07 -0.04 2.40 2.20 1x4xA5 GLN 25 HG3 -0.06 0.13 -0.09 -0.04 2.39 2.33 1x4xA5 GLN 25 HE21 -0.13 0.21 0.05 -0.04 6.97 7.05 1x4xA5 GLN 25 HE22 -0.14 -0.15 -0.32 -0.04 7.69 7.04 1x4xA5 VAL 26 H -0.02 0.48 0.35 -0.55 8.24 8.50 1x4xA5 VAL 26 HA 0.13 0.32 0.89 -0.75 4.13 4.72 1x4xA5 VAL 26 HB 0.36 -0.02 -0.05 -0.04 2.12 2.36 1x4xA5 VAL 26 HG13 0.39 -0.00 -0.23 -0.04 0.97 1.09 1x4xA5 VAL 26 HG23 0.32 0.02 -0.32 -0.04 0.95 0.92 1x4xA5 ASN 27 H 0.12 0.20 0.07 -0.55 8.53 8.37 1x4xA5 ASN 27 HA -0.40 0.15 0.80 -0.75 4.76 4.56 1x4xA5 ASN 27 HB2 -0.05 -0.08 0.17 -0.04 2.88 2.88 1x4xA5 ASN 27 HB3 -0.19 0.10 0.13 -0.04 2.79 2.79 1x4xA5 ASN 27 HD21 -0.21 0.05 0.09 -0.04 7.03 6.92 1x4xA5 ASN 27 HD22 -0.12 -0.08 -0.08 -0.04 7.74 7.43 1x4xA5 TRP 28 H -0.77 0.22 0.06 -0.55 7.97 6.93 1x4xA5 TRP 28 HA 0.04 0.20 0.87 -0.75 4.62 4.98 1x4xA5 TRP 28 HB2 0.09 0.04 0.10 -0.04 3.23 3.41 1x4xA5 TRP 28 HB3 0.07 -0.05 -0.07 -0.04 3.23 3.15 1x4xA5 TRP 28 HD1 0.03 0.01 -0.31 -0.04 7.22 6.91 1x4xA5 TRP 28 HE1 -0.50 0.32 0.04 -0.04 10.20 10.01 1x4xA5 TRP 28 HE3 0.04 -0.07 -0.30 -0.04 7.59 7.22 1x4xA5 TRP 28 HZ2 -0.25 0.22 -0.45 -0.04 7.44 6.92 1x4xA5 TRP 28 HZ3 -0.03 -0.01 -0.26 -0.04 7.13 6.79 1x4xA5 TRP 28 HH2 -0.71 -0.02 -0.36 -0.04 7.19 6.06 1x4xA5 GLU 29 H 0.37 0.27 0.14 -0.55 8.60 8.84 1x4xA5 GLU 29 HA 0.10 0.13 0.69 -0.75 4.29 4.45 1x4xA5 GLU 29 HB2 0.10 -0.02 -0.12 -0.04 2.09 2.01 1x4xA5 GLU 29 HB3 0.08 0.08 -0.02 -0.04 1.99 2.09 1x4xA5 GLU 29 HG2 -0.02 0.23 -0.27 -0.04 2.34 2.25 1x4xA5 GLU 29 HG3 0.02 -0.03 -0.10 -0.04 2.34 2.19 1x4xA5 VAL 30 H 0.14 0.13 0.15 -0.55 8.24 8.10 1x4xA5 VAL 30 HA 0.26 0.12 0.67 -0.75 4.13 4.42 1x4xA5 VAL 30 HB 0.13 -0.02 0.15 -0.04 2.12 2.34 1x4xA5 VAL 30 HG13 0.13 0.04 0.03 -0.04 0.97 1.13 1x4xA5 VAL 30 HG23 0.32 0.00 0.02 -0.04 0.95 1.25 1x4xA5 PRO 31 HA 0.06 0.10 0.40 -0.51 4.44 4.48 1x4xA5 PRO 31 HB2 0.03 -0.12 -0.01 -0.04 2.28 2.14 1x4xA5 PRO 31 HB3 0.04 0.25 0.06 -0.04 2.02 2.34 1x4xA5 PRO 31 HG2 0.03 -0.10 -0.01 -0.04 2.03 1.91 1x4xA5 PRO 31 HG3 0.01 0.18 0.01 -0.04 2.03 2.19 1x4xA5 PRO 31 HD2 0.10 0.03 0.23 -0.04 3.68 4.01 1x4xA5 PRO 31 HD3 0.11 0.19 0.25 -0.04 3.65 4.16 1x4xA5 LEU 32 H 0.03 0.17 0.08 -0.55 8.37 8.11 1x4xA5 LEU 32 HA 0.03 0.18 0.58 -0.75 4.35 4.39 1x4xA5 LEU 32 HB2 0.02 0.04 0.10 -0.04 1.64 1.77 1x4xA5 LEU 32 HB3 0.02 -0.02 0.23 -0.04 1.64 1.84 1x4xA5 LEU 32 HG 0.02 -0.05 0.02 -0.04 1.64 1.58 1x4xA5 LEU 32 HD13 0.02 0.02 -0.03 -0.04 0.93 0.89 1x4xA5 LEU 32 HD23 0.01 0.00 0.04 -0.04 0.89 0.91 1x4xA5 SER 33 H 0.03 0.54 -0.09 -0.55 8.46 8.40 1x4xA5 SER 33 HA 0.01 0.13 0.89 -0.75 4.49 4.76 1x4xA5 SER 33 HB2 0.01 -0.08 -0.02 -0.04 3.95 3.82 1x4xA5 SER 33 HB3 0.02 0.11 0.17 -0.04 3.93 4.19 1x4xA5 ASN 34 H 0.01 0.24 0.01 -0.55 8.53 8.24 1x4xA5 ASN 34 HA 0.01 0.20 0.64 -0.75 4.76 4.86 1x4xA5 ASN 34 HB2 0.01 0.02 0.22 -0.04 2.88 3.08 1x4xA5 ASN 34 HB3 0.01 0.01 0.03 -0.04 2.79 2.80 1x4xA5 ASN 34 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 1x4xA5 ASN 34 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.69 1x4xA5 GLY 35 H 0.01 0.24 -0.80 -0.55 8.43 7.34 1x4xA5 GLY 35 HA2 0.00 0.18 0.66 -0.51 4.01 4.35 1x4xA5 GLY 35 HA3 0.00 -0.05 0.24 -0.51 4.01 3.70 1x4xA5 THR 36 H -0.00 0.07 0.02 -0.55 8.28 7.82 1x4xA5 THR 36 HA -0.00 0.13 0.59 -0.75 4.39 4.35 1x4xA5 THR 36 HB -0.01 0.02 0.03 -0.04 4.32 4.32 1x4xA5 THR 36 HG23 -0.02 -0.00 -0.08 -0.04 1.22 1.07 1x4xA5 ASP 37 H 0.00 0.11 0.17 -0.55 8.40 8.13 1x4xA5 ASP 37 HA 0.02 0.16 0.76 -0.75 4.63 4.81 1x4xA5 ASP 37 HB2 0.02 0.04 0.04 -0.04 2.71 2.77 1x4xA5 ASP 37 HB3 0.02 -0.03 0.05 -0.04 2.70 2.70 1x4xA5 VAL 38 H 0.03 0.14 0.13 -0.55 8.24 7.99 1x4xA5 VAL 38 HA -0.11 0.14 0.45 -0.75 4.13 3.86 1x4xA5 VAL 38 HB 0.04 0.01 0.12 -0.04 2.12 2.26 1x4xA5 VAL 38 HG13 -0.88 -0.00 -0.09 -0.04 0.97 -0.05 1x4xA5 VAL 38 HG23 -0.08 -0.00 0.05 -0.04 0.95 0.87 1x4xA5 THR 39 H -0.08 0.60 0.47 -0.55 8.28 8.73 1x4xA5 THR 39 HA 0.02 0.05 0.44 -0.75 4.39 4.15 1x4xA5 THR 39 HB -0.01 -0.02 -0.06 -0.04 4.32 4.19 1x4xA5 THR 39 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.15 1x4xA5 GLU 40 H -0.10 0.20 0.12 -0.55 8.60 8.27 1x4xA5 GLU 40 HA 0.20 0.16 0.48 -0.75 4.29 4.37 1x4xA5 GLU 40 HB2 0.06 -0.04 0.01 -0.04 2.09 2.08 1x4xA5 GLU 40 HB3 0.02 0.03 -0.33 -0.04 1.99 1.68 1x4xA5 GLU 40 HG2 -0.05 -0.07 -0.15 -0.04 2.34 2.03 1x4xA5 GLU 40 HG3 -0.00 -0.00 -0.36 -0.04 2.34 1.93 1x4xA5 TYR 41 H 0.34 0.17 0.07 -0.55 8.29 8.31 1x4xA5 TYR 41 HA -0.10 0.24 1.10 -0.75 4.56 5.05 1x4xA5 TYR 41 HB2 0.03 0.23 0.21 -0.04 3.06 3.49 1x4xA5 TYR 41 HB3 -0.40 -0.04 0.00 -0.04 2.98 2.50 1x4xA5 TYR 41 HD2 -0.04 -0.10 -0.18 -0.04 7.15 6.80 1x4xA5 TYR 41 HE2 0.14 0.01 -0.13 -0.04 6.85 6.84 1x4xA5 ARG 42 H -0.09 0.28 0.17 -0.55 8.46 8.26 1x4xA5 ARG 42 HA 0.02 0.30 1.06 -0.75 4.34 4.96 1x4xA5 ARG 42 HB2 -0.04 -0.00 0.13 -0.04 1.90 1.95 1x4xA5 ARG 42 HB3 0.09 -0.01 -0.03 -0.04 1.80 1.81 1x4xA5 ARG 42 HG2 0.00 0.04 -0.05 -0.04 1.67 1.62 1x4xA5 ARG 42 HG3 -0.03 -0.05 -0.20 -0.04 1.67 1.36 1x4xA5 ARG 42 HD2 -0.01 0.01 -0.05 -0.04 3.22 3.12 1x4xA5 ARG 42 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.13 1x4xA5 LEU 43 H 0.01 0.63 0.31 -0.55 8.37 8.76 1x4xA5 LEU 43 HA 0.03 0.39 1.09 -0.75 4.35 5.10 1x4xA5 LEU 43 HB2 -0.46 -0.01 -0.08 -0.04 1.64 1.04 1x4xA5 LEU 43 HB3 -0.12 -0.02 0.13 -0.04 1.64 1.59 1x4xA5 LEU 43 HG 0.16 -0.01 -0.51 -0.04 1.64 1.24 1x4xA5 LEU 43 HD13 0.12 0.01 -0.31 -0.04 0.93 0.71 1x4xA5 LEU 43 HD23 0.24 -0.01 -0.19 -0.04 0.89 0.89 1x4xA5 GLU 44 H 0.04 0.50 0.25 -0.55 8.60 8.84 1x4xA5 GLU 44 HA 0.10 0.22 0.88 -0.75 4.29 4.73 1x4xA5 GLU 44 HB2 -0.21 -0.02 -0.03 -0.04 2.09 1.80 1x4xA5 GLU 44 HB3 -0.03 -0.02 -0.32 -0.04 1.99 1.59 1x4xA5 GLU 44 HG2 0.06 -0.09 -0.53 -0.04 2.34 1.75 1x4xA5 GLU 44 HG3 0.08 0.06 -0.23 -0.04 2.34 2.22 1x4xA5 TRP 45 H 0.26 0.40 0.20 -0.55 7.97 8.28 1x4xA5 TRP 45 HA 0.07 0.32 1.10 -0.75 4.62 5.36 1x4xA5 TRP 45 HB2 0.10 -0.03 -0.12 -0.04 3.23 3.13 1x4xA5 TRP 45 HB3 0.10 -0.01 0.09 -0.04 3.23 3.37 1x4xA5 TRP 45 HD1 0.12 -0.04 -0.42 -0.04 7.22 6.84 1x4xA5 TRP 45 HE1 0.08 -0.02 -0.18 -0.04 10.20 10.04 1x4xA5 TRP 45 HE3 0.08 -0.03 -0.21 -0.04 7.59 7.39 1x4xA5 TRP 45 HZ2 -1.07 0.02 -0.20 -0.04 7.44 6.15 1x4xA5 TRP 45 HZ3 0.01 -0.01 -0.26 -0.04 7.13 6.83 1x4xA5 TRP 45 HH2 -0.15 -0.01 -0.23 -0.04 7.19 6.75 1x4xA5 GLY 46 H -0.25 0.55 0.16 -0.55 8.43 8.35 1x4xA5 GLY 46 HA2 0.18 0.11 0.91 -0.51 4.01 4.70 1x4xA5 GLY 46 HA3 0.01 0.22 0.37 -0.51 4.01 4.10 1x4xA5 GLY 47 H 0.17 0.18 0.15 -0.55 8.43 8.38 1x4xA5 GLY 47 HA2 -0.19 0.09 0.47 -0.51 4.01 3.88 1x4xA5 GLY 47 HA3 -0.07 0.02 0.38 -0.51 4.01 3.83 1x4xA5 VAL 48 H -0.02 0.13 -0.37 -0.55 8.24 7.43 1x4xA5 VAL 48 HA 0.01 0.18 0.91 -0.75 4.13 4.48 1x4xA5 VAL 48 HB -0.06 0.02 0.09 -0.04 2.12 2.12 1x4xA5 VAL 48 HG13 -0.15 -0.03 -0.07 -0.04 0.97 0.68 1x4xA5 VAL 48 HG23 -0.03 0.05 -0.09 -0.04 0.95 0.83 1x4xA5 GLU 49 H -1.27 0.21 0.02 -0.55 8.60 7.01 1x4xA5 GLU 49 HA -0.35 0.09 0.15 -0.75 4.29 3.42 1x4xA5 GLU 49 HB2 -0.42 0.03 -0.03 -0.04 2.09 1.63 1x4xA5 GLU 49 HB3 -1.68 0.03 0.03 -0.04 1.99 0.32 1x4xA5 GLU 49 HG2 -0.73 -0.03 -0.00 -0.04 2.34 1.54 1x4xA5 GLU 49 HG3 -0.36 0.06 -0.29 -0.04 2.34 1.71 1x4xA5 GLY 50 H -0.28 -0.04 -0.60 -0.55 8.43 6.97 1x4xA5 GLY 50 HA2 -0.13 0.04 0.31 -0.51 4.01 3.71 1x4xA5 GLY 50 HA3 -0.12 -0.03 0.19 -0.51 4.01 3.55 1x4xA5 SER 51 H -0.11 0.46 -0.27 -0.55 8.46 7.99 1x4xA5 SER 51 HA -0.06 0.15 0.88 -0.75 4.49 4.70 1x4xA5 SER 51 HB2 -0.04 -0.08 0.03 -0.04 3.95 3.82 1x4xA5 SER 51 HB3 -0.02 -0.01 -0.07 -0.04 3.93 3.80 1x4xA5 MET 52 H -0.05 0.25 0.08 -0.55 8.47 8.20 1x4xA5 MET 52 HA 0.00 0.13 0.64 -0.75 4.52 4.54 1x4xA5 MET 52 HB2 -0.13 0.01 -0.17 -0.04 2.15 1.82 1x4xA5 MET 52 HB3 -0.06 -0.06 -0.28 -0.04 2.03 1.59 1x4xA5 MET 52 HG2 -0.08 -0.07 -0.21 -0.04 2.63 2.23 1x4xA5 MET 52 HG3 -0.11 0.11 -0.86 -0.04 2.56 1.66 1x4xA5 MET 52 HE3 -0.09 -0.08 -0.41 -0.04 2.10 1.48 1x4xA5 GLN 53 H 0.06 0.27 -0.01 -0.55 8.47 8.24 1x4xA5 GLN 53 HA 0.02 0.15 0.71 -0.75 4.36 4.48 1x4xA5 GLN 53 HB2 0.04 -0.02 0.09 -0.04 2.15 2.22 1x4xA5 GLN 53 HB3 0.03 0.04 -0.18 -0.04 2.02 1.87 1x4xA5 GLN 53 HG2 0.09 -0.04 -0.02 -0.04 2.40 2.40 1x4xA5 GLN 53 HG3 0.08 0.19 -0.16 -0.04 2.39 2.46 1x4xA5 GLN 53 HE21 0.09 0.05 -0.00 -0.04 6.97 7.07 1x4xA5 GLN 53 HE22 0.06 -0.03 -0.01 -0.04 7.69 7.67 1x4xA5 ILE 54 H 0.04 0.11 0.09 -0.55 8.25 7.95 1x4xA5 ILE 54 HA 0.06 0.02 0.27 -0.75 4.18 3.78 1x4xA5 ILE 54 HB 0.03 0.02 0.03 -0.04 1.89 1.93 1x4xA5 ILE 54 HG12 0.05 -0.05 0.05 -0.04 1.49 1.50 1x4xA5 ILE 54 HG13 0.03 0.03 -0.02 -0.04 1.21 1.21 1x4xA5 ILE 54 HG23 0.01 -0.00 -0.18 -0.04 0.93 0.72 1x4xA5 ILE 54 HD13 0.08 0.01 -0.12 -0.04 0.88 0.81 1x4xA5 CYS 55 H 0.06 0.31 0.36 -0.55 8.50 8.69 1x4xA5 CYS 55 HA 0.05 0.19 0.97 -0.75 4.58 5.03 1x4xA5 CYS 55 HB2 0.18 -0.06 0.09 -0.04 2.97 3.14 1x4xA5 CYS 55 HB3 0.13 0.04 0.10 -0.04 2.97 3.21 1x4xA5 TYR 56 H 0.04 0.25 0.35 -0.55 8.29 8.38 1x4xA5 TYR 56 HA -0.22 0.17 0.86 -0.75 4.56 4.61 1x4xA5 TYR 56 HB2 -0.93 0.06 -0.14 -0.04 3.06 2.01 1x4xA5 TYR 56 HB3 -0.25 -0.04 0.04 -0.04 2.98 2.69 1x4xA5 TYR 56 HD2 -0.46 0.03 -0.27 -0.04 7.15 6.41 1x4xA5 TYR 56 HE2 0.15 0.04 -0.14 -0.04 6.85 6.86 1x4xA5 CYS 57 H -0.67 0.23 0.15 -0.55 8.50 7.66 1x4xA5 CYS 57 HA 0.01 0.46 1.05 -0.75 4.58 5.34 1x4xA5 CYS 57 HB2 -0.12 0.01 0.06 -0.04 2.97 2.87 1x4xA5 CYS 57 HB3 -0.04 -0.00 0.01 -0.04 2.97 2.89 1x4xA5 GLY 58 H 0.16 0.39 0.30 -0.55 8.43 8.74 1x4xA5 GLY 58 HA2 0.08 0.08 0.41 -0.51 4.01 4.07 1x4xA5 GLY 58 HA3 0.06 0.11 0.65 -0.51 4.01 4.31 1x4xA5 PRO 59 HA 0.27 0.09 0.43 -0.51 4.44 4.72 1x4xA5 PRO 59 HB2 0.09 0.01 0.01 -0.04 2.28 2.35 1x4xA5 PRO 59 HB3 0.17 0.13 0.13 -0.04 2.02 2.41 1x4xA5 PRO 59 HG2 0.09 -0.00 0.08 -0.04 2.03 2.16 1x4xA5 PRO 59 HG3 0.09 0.07 0.11 -0.04 2.03 2.26 1x4xA5 PRO 59 HD2 0.10 0.09 0.29 -0.04 3.68 4.13 1x4xA5 PRO 59 HD3 0.11 0.18 0.25 -0.04 3.65 4.15 1x4xA5 GLY 60 H 0.23 -0.01 -0.30 -0.55 8.43 7.81 1x4xA5 GLY 60 HA2 0.03 0.01 0.31 -0.51 4.01 3.85 1x4xA5 GLY 60 HA3 0.21 0.02 0.24 -0.51 4.01 3.97 1x4xA5 LEU 61 H -0.21 0.10 0.14 -0.55 8.37 7.85 1x4xA5 LEU 61 HA -1.07 0.21 0.79 -0.75 4.35 3.53 1x4xA5 LEU 61 HB2 -0.36 -0.03 0.10 -0.04 1.64 1.30 1x4xA5 LEU 61 HB3 -0.58 0.10 0.17 -0.04 1.64 1.29 1x4xA5 LEU 61 HG -0.16 -0.02 -0.25 -0.04 1.64 1.18 1x4xA5 LEU 61 HD13 -0.10 -0.02 0.01 -0.04 0.93 0.77 1x4xA5 LEU 61 HD23 -0.11 0.04 -0.09 -0.04 0.89 0.68 1x4xA5 SER 62 H -0.54 0.12 -0.06 -0.55 8.46 7.43 1x4xA5 SER 62 HA -0.73 0.20 0.67 -0.75 4.49 3.88 1x4xA5 SER 62 HB2 -0.23 0.02 0.02 -0.04 3.95 3.72 1x4xA5 SER 62 HB3 -0.35 0.15 -0.03 -0.04 3.93 3.67 1x4xA5 TYR 63 H -0.16 0.48 0.20 -0.55 8.29 8.25 1x4xA5 TYR 63 HA -0.11 0.13 0.79 -0.75 4.56 4.62 1x4xA5 TYR 63 HB2 -0.41 0.03 -0.22 -0.04 3.06 2.43 1x4xA5 TYR 63 HB3 0.09 -0.03 -0.08 -0.04 2.98 2.92 1x4xA5 TYR 63 HD2 0.11 -0.03 -0.09 -0.04 7.15 7.10 1x4xA5 TYR 63 HE2 0.04 -0.02 -0.07 -0.04 6.85 6.76 1x4xA5 GLU 64 H -0.47 0.18 0.14 -0.55 8.60 7.90 1x4xA5 GLU 64 HA -0.33 0.13 1.07 -0.75 4.29 4.41 1x4xA5 GLU 64 HB2 -0.19 -0.02 0.04 -0.04 2.09 1.88 1x4xA5 GLU 64 HB3 -0.25 -0.02 0.16 -0.04 1.99 1.83 1x4xA5 GLU 64 HG2 -0.22 -0.01 -0.23 -0.04 2.34 1.83 1x4xA5 GLU 64 HG3 -0.20 0.13 0.06 -0.04 2.34 2.28 1x4xA5 ILE 65 H -0.40 0.45 0.31 -0.55 8.25 8.06 1x4xA5 ILE 65 HA -0.50 0.14 0.82 -0.75 4.18 3.88 1x4xA5 ILE 65 HB -0.69 -0.02 -0.05 -0.04 1.89 1.08 1x4xA5 ILE 65 HG12 -0.26 0.05 -0.10 -0.04 1.49 1.15 1x4xA5 ILE 65 HG13 -0.34 -0.06 -0.31 -0.04 1.21 0.45 1x4xA5 ILE 65 HG23 -0.99 -0.01 -0.24 -0.04 0.93 -0.35 1x4xA5 ILE 65 HD13 -0.89 -0.01 -0.19 -0.04 0.88 -0.24 1x4xA5 LYS 66 H -0.27 0.25 0.20 -0.55 8.42 8.05 1x4xA5 LYS 66 HA -0.19 0.15 0.83 -0.75 4.32 4.36 1x4xA5 LYS 66 HB2 -0.12 0.01 -0.01 -0.04 1.87 1.71 1x4xA5 LYS 66 HB3 -0.10 -0.05 0.16 -0.04 1.79 1.76 1x4xA5 LYS 66 HG2 -0.13 0.01 0.11 -0.04 1.46 1.40 1x4xA5 LYS 66 HG3 -0.18 0.00 -0.49 -0.04 1.46 0.76 1x4xA5 LYS 66 HD2 -0.08 0.00 -0.04 -0.04 1.69 1.53 1x4xA5 LYS 66 HD3 -0.07 -0.02 -0.01 -0.04 1.68 1.54 1x4xA5 LYS 66 HE2 -0.09 -0.01 -0.06 -0.04 2.99 2.79 1x4xA5 LYS 66 HE3 -0.11 0.01 -0.10 -0.04 2.99 2.75 1x4xA5 GLY 67 H -0.08 0.28 0.26 -0.55 8.43 8.35 1x4xA5 GLY 67 HA2 -0.03 0.02 0.38 -0.51 4.01 3.87 1x4xA5 GLY 67 HA3 -0.04 0.07 0.57 -0.51 4.01 4.11 1x4xA5 LEU 68 H -0.07 0.20 -0.05 -0.55 8.37 7.90 1x4xA5 LEU 68 HA 0.07 0.19 0.71 -0.75 4.35 4.57 1x4xA5 LEU 68 HB2 -0.09 -0.00 -0.23 -0.04 1.64 1.27 1x4xA5 LEU 68 HB3 -0.20 0.01 -0.01 -0.04 1.64 1.40 1x4xA5 LEU 68 HG -0.26 -0.09 -0.56 -0.04 1.64 0.69 1x4xA5 LEU 68 HD13 -0.41 -0.01 -0.38 -0.04 0.93 0.08 1x4xA5 LEU 68 HD23 -0.40 0.03 -0.25 -0.04 0.89 0.22 1x4xA5 SER 69 H 0.36 0.13 0.10 -0.55 8.46 8.50 1x4xA5 SER 69 HA 0.09 0.16 0.85 -0.75 4.49 4.84 1x4xA5 SER 69 HB2 0.19 -0.05 0.07 -0.04 3.95 4.12 1x4xA5 SER 69 HB3 0.10 0.12 -0.01 -0.04 3.93 4.09 1x4xA5 PRO 70 HA 0.08 0.25 0.43 -0.51 4.44 4.69 1x4xA5 PRO 70 HB2 0.04 -0.17 0.09 -0.04 2.28 2.19 1x4xA5 PRO 70 HB3 0.04 0.00 0.08 -0.04 2.02 2.10 1x4xA5 PRO 70 HG2 0.04 0.02 0.08 -0.04 2.03 2.13 1x4xA5 PRO 70 HG3 0.03 -0.02 0.08 -0.04 2.03 2.07 1x4xA5 PRO 70 HD2 0.06 0.07 0.20 -0.04 3.68 3.97 1x4xA5 PRO 70 HD3 0.05 0.15 0.12 -0.04 3.65 3.92 1x4xA5 ALA 71 H 0.06 0.37 -0.38 -0.55 8.40 7.90 1x4xA5 ALA 71 HA 0.04 0.30 0.27 -0.75 4.34 4.19 1x4xA5 ALA 71 HB3 0.02 -0.02 0.01 -0.04 1.41 1.38 1x4xA5 THR 72 H 0.11 0.14 -0.05 -0.55 8.28 7.92 1x4xA5 THR 72 HA -0.04 0.10 0.84 -0.75 4.39 4.53 1x4xA5 THR 72 HB 0.17 0.08 -0.04 -0.04 4.32 4.49 1x4xA5 THR 72 HG23 -0.33 0.04 0.00 -0.04 1.22 0.89 1x4xA5 THR 73 H -0.15 0.09 0.18 -0.55 8.28 7.85 1x4xA5 THR 73 HA -0.14 0.20 0.80 -0.75 4.39 4.49 1x4xA5 THR 73 HB -0.10 0.00 0.12 -0.04 4.32 4.31 1x4xA5 THR 73 HG23 -0.34 0.02 0.05 -0.04 1.22 0.91 1x4xA5 TYR 74 H -0.34 0.65 0.51 -0.55 8.29 8.56 1x4xA5 TYR 74 HA -0.29 0.27 0.83 -0.75 4.56 4.62 1x4xA5 TYR 74 HB2 -0.27 -0.03 -0.09 -0.04 3.06 2.63 1x4xA5 TYR 74 HB3 -1.19 -0.04 -0.09 -0.04 2.98 1.61 1x4xA5 TYR 74 HD2 0.04 -0.01 -0.19 -0.04 7.15 6.94 1x4xA5 TYR 74 HE2 0.24 0.07 -0.02 -0.04 6.85 7.10 1x4xA5 TYR 75 H -0.49 0.33 0.06 -0.55 8.29 7.64 1x4xA5 TYR 75 HA -0.27 0.29 0.79 -0.75 4.56 4.62 1x4xA5 TYR 75 HB2 -0.23 0.06 -0.14 -0.04 3.06 2.71 1x4xA5 TYR 75 HB3 -0.17 -0.02 -0.09 -0.04 2.98 2.66 1x4xA5 TYR 75 HD2 -0.16 0.16 -0.29 -0.04 7.15 6.83 1x4xA5 TYR 75 HE2 -0.10 0.09 0.01 -0.04 6.85 6.81 1x4xA5 CYS 76 H -0.06 0.33 0.15 -0.55 8.50 8.38 1x4xA5 CYS 76 HA -0.01 0.34 0.88 -0.75 4.58 5.03 1x4xA5 CYS 76 HB2 0.31 -0.01 -0.08 -0.04 2.97 3.15 1x4xA5 CYS 76 HB3 0.09 -0.02 -0.31 -0.04 2.97 2.69 1x4xA5 ARG 77 H 0.00 0.50 0.23 -0.55 8.46 8.64 1x4xA5 ARG 77 HA 0.06 0.17 0.77 -0.75 4.34 4.59 1x4xA5 ARG 77 HB2 -0.02 0.07 -0.04 -0.04 1.90 1.87 1x4xA5 ARG 77 HB3 -0.14 0.00 -0.21 -0.04 1.80 1.41 1x4xA5 ARG 77 HG2 -0.43 0.04 0.03 -0.04 1.67 1.26 1x4xA5 ARG 77 HG3 -0.84 -0.05 -0.09 -0.04 1.67 0.64 1x4xA5 ARG 77 HD2 -2.61 -0.03 -0.09 -0.04 3.22 0.45 1x4xA5 ARG 77 HD3 -0.86 0.04 -0.08 -0.04 3.22 2.28 1x4xA5 VAL 78 H 0.16 0.24 0.13 -0.55 8.24 8.22 1x4xA5 VAL 78 HA 0.08 0.28 0.97 -0.75 4.13 4.70 1x4xA5 VAL 78 HB -0.12 -0.04 -0.17 -0.04 2.12 1.75 1x4xA5 VAL 78 HG13 0.13 -0.01 -0.05 -0.04 0.97 1.00 1x4xA5 VAL 78 HG23 -0.67 -0.02 -0.10 -0.04 0.95 0.12 1x4xA5 GLN 79 H -0.09 0.28 0.18 -0.55 8.47 8.30 1x4xA5 GLN 79 HA -0.11 0.19 0.75 -0.75 4.36 4.44 1x4xA5 GLN 79 HB2 -0.40 0.22 -0.29 -0.04 2.15 1.64 1x4xA5 GLN 79 HB3 -0.82 -0.09 -0.32 -0.04 2.02 0.74 1x4xA5 GLN 79 HG2 -0.40 -0.07 -0.02 -0.04 2.40 1.86 1x4xA5 GLN 79 HG3 -0.36 -0.03 -0.44 -0.04 2.39 1.52 1x4xA5 GLN 79 HE21 -1.44 -0.03 -0.07 -0.04 6.97 5.39 1x4xA5 GLN 79 HE22 -4.32 -0.04 -0.11 -0.04 7.69 3.18 1x4xA5 ALA 80 H -0.19 0.22 0.08 -0.55 8.40 7.97 1x4xA5 ALA 80 HA -0.50 0.21 1.01 -0.75 4.34 4.31 1x4xA5 ALA 80 HB3 -0.20 0.02 0.05 -0.04 1.41 1.24 1x4xA5 LEU 81 H -0.34 0.49 0.33 -0.55 8.37 8.31 1x4xA5 LEU 81 HA -0.15 0.08 1.00 -0.75 4.35 4.52 1x4xA5 LEU 81 HB2 -0.14 0.10 0.25 -0.04 1.64 1.81 1x4xA5 LEU 81 HB3 -0.10 0.08 0.09 -0.04 1.64 1.67 1x4xA5 LEU 81 HG -0.15 0.01 -0.00 -0.04 1.64 1.45 1x4xA5 LEU 81 HD13 -0.16 0.01 -0.13 -0.04 0.93 0.61 1x4xA5 LEU 81 HD23 -0.07 -0.00 -0.04 -0.04 0.89 0.73 1x4xA5 SER 82 H -0.09 0.61 0.47 -0.55 8.46 8.91 1x4xA5 SER 82 HA -0.06 0.19 0.98 -0.75 4.49 4.85 1x4xA5 SER 82 HB2 -0.04 -0.21 0.18 -0.04 3.95 3.84 1x4xA5 SER 82 HB3 -0.06 0.08 -0.13 -0.04 3.93 3.78 1x4xA5 VAL 83 H -0.03 0.16 0.20 -0.55 8.24 8.02 1x4xA5 VAL 83 HA -0.02 0.21 0.75 -0.75 4.13 4.32 1x4xA5 VAL 83 HB -0.01 0.04 0.14 -0.04 2.12 2.25 1x4xA5 VAL 83 HG13 -0.01 0.01 0.01 -0.04 0.97 0.93 1x4xA5 VAL 83 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.94 1x4xA5 VAL 84 H -0.03 -0.05 -0.08 -0.55 8.24 7.53 1x4xA5 VAL 84 HA -0.02 0.25 0.89 -0.75 4.13 4.50 1x4xA5 VAL 84 HB -0.02 -0.06 -0.06 -0.04 2.12 1.93 1x4xA5 VAL 84 HG13 -0.02 0.03 -0.34 -0.04 0.97 0.60 1x4xA5 VAL 84 HG23 -0.01 0.01 0.06 -0.04 0.95 0.97 1x4xA5 GLY 85 H -0.04 0.00 -0.13 -0.55 8.43 7.71 1x4xA5 GLY 85 HA2 -0.04 0.07 0.29 -0.51 4.01 3.81 1x4xA5 GLY 85 HA3 -0.04 0.25 0.51 -0.51 4.01 4.22 1x4xA5 ALA 86 H -0.06 0.25 0.14 -0.55 8.40 8.18 1x4xA5 ALA 86 HA -0.11 0.04 1.10 -0.75 4.34 4.60 1x4xA5 ALA 86 HB3 -0.11 0.00 0.01 -0.04 1.41 1.27 1x4xA5 GLY 87 H -0.14 0.56 0.29 -0.55 8.43 8.59 1x4xA5 GLY 87 HA2 -0.09 0.10 0.38 -0.51 4.01 3.89 1x4xA5 GLY 87 HA3 -0.12 0.01 0.32 -0.51 4.01 3.71 1x4xA5 PRO 88 HA -0.10 0.04 0.44 -0.51 4.44 4.32 1x4xA5 PRO 88 HB2 0.01 0.14 -0.02 -0.04 2.28 2.36 1x4xA5 PRO 88 HB3 -0.02 0.02 0.10 -0.04 2.02 2.09 1x4xA5 PRO 88 HG2 -0.02 -0.08 0.09 -0.04 2.03 1.99 1x4xA5 PRO 88 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 1x4xA5 PRO 88 HD2 -0.05 0.08 0.07 -0.04 3.68 3.74 1x4xA5 PRO 88 HD3 -0.05 0.18 0.14 -0.04 3.65 3.88 1x4xA5 PHE 89 H 0.04 0.07 0.13 -0.55 8.34 8.02 1x4xA5 PHE 89 HA -0.02 0.04 0.27 -0.75 4.62 4.15 1x4xA5 PHE 89 HB2 -0.01 -0.05 0.11 -0.04 3.15 3.16 1x4xA5 PHE 89 HB3 -0.01 0.09 -0.07 -0.04 3.06 3.03 1x4xA5 PHE 89 HD2 -0.03 -0.04 -0.24 -0.04 7.28 6.93 1x4xA5 PHE 89 HE2 -0.03 0.13 -0.03 -0.04 7.38 7.40 1x4xA5 PHE 89 HZ -0.02 -0.05 -0.10 -0.04 7.32 7.11 1x4xA5 SER 90 H 0.18 0.48 0.26 -0.55 8.46 8.83 1x4xA5 SER 90 HA 0.08 0.21 0.40 -0.75 4.49 4.42 1x4xA5 SER 90 HB2 0.09 -0.15 -0.46 -0.04 3.95 3.39 1x4xA5 SER 90 HB3 0.10 -0.03 -0.29 -0.04 3.93 3.66 1x4xA5 GLU 91 H 0.07 0.16 0.12 -0.55 8.60 8.40 1x4xA5 GLU 91 HA 0.05 0.01 0.46 -0.75 4.29 4.05 1x4xA5 GLU 91 HB2 0.05 -0.02 0.22 -0.04 2.09 2.30 1x4xA5 GLU 91 HB3 0.04 0.06 0.03 -0.04 1.99 2.08 1x4xA5 GLU 91 HG2 0.03 -0.00 0.07 -0.04 2.34 2.40 1x4xA5 GLU 91 HG3 0.04 0.01 0.10 -0.04 2.34 2.45 1x4xA5 VAL 92 H 0.03 0.10 0.21 -0.55 8.24 8.04 1x4xA5 VAL 92 HA 0.03 0.09 0.35 -0.75 4.13 3.84 1x4xA5 VAL 92 HB 0.03 -0.05 0.11 -0.04 2.12 2.18 1x4xA5 VAL 92 HG13 0.08 -0.01 -0.21 -0.04 0.97 0.79 1x4xA5 VAL 92 HG23 -0.04 0.01 0.03 -0.04 0.95 0.91 1x4xA5 VAL 93 H 0.05 0.44 0.31 -0.55 8.24 8.48 1x4xA5 VAL 93 HA 0.03 0.13 0.92 -0.75 4.13 4.46 1x4xA5 VAL 93 HB 0.05 -0.12 0.19 -0.04 2.12 2.21 1x4xA5 VAL 93 HG13 0.04 0.01 -0.00 -0.04 0.97 0.97 1x4xA5 VAL 93 HG23 0.08 0.09 0.05 -0.04 0.95 1.13 1x4xA5 ALA 94 H 0.00 0.19 0.16 -0.55 8.40 8.21 1x4xA5 ALA 94 HA -0.47 0.26 0.81 -0.75 4.34 4.18 1x4xA5 ALA 94 HB3 -0.18 -0.01 0.09 -0.04 1.41 1.27 1x4xA5 CYS 95 H -0.43 0.65 0.43 -0.55 8.50 8.60 1x4xA5 CYS 95 HA -0.07 0.12 0.68 -0.75 4.58 4.55 1x4xA5 CYS 95 HB2 0.01 -0.02 0.01 -0.04 2.97 2.93 1x4xA5 CYS 95 HB3 -0.04 0.07 -0.36 -0.04 2.97 2.60 1x4xA5 VAL 96 H -0.00 0.21 0.11 -0.55 8.24 8.01 1x4xA5 VAL 96 HA 0.03 0.28 0.94 -0.75 4.13 4.63 1x4xA5 VAL 96 HB -0.00 -0.03 0.04 -0.04 2.12 2.09 1x4xA5 VAL 96 HG13 0.01 0.03 -0.22 -0.04 0.97 0.76 1x4xA5 VAL 96 HG23 -0.06 0.03 -0.22 -0.04 0.95 0.66 1x4xA5 THR 97 H 0.17 0.52 0.20 -0.55 8.28 8.62 1x4xA5 THR 97 HA 0.08 0.09 0.53 -0.75 4.39 4.34 1x4xA5 THR 97 HB 0.09 0.16 0.17 -0.04 4.32 4.70 1x4xA5 THR 97 HG23 0.13 -0.01 -0.04 -0.04 1.22 1.25 1x4xA5 PRO 98 HA 0.02 0.12 0.46 -0.51 4.44 4.53 1x4xA5 PRO 98 HB2 0.02 0.12 -0.03 -0.04 2.28 2.35 1x4xA5 PRO 98 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 1x4xA5 PRO 98 HG2 0.02 -0.09 -0.10 -0.04 2.03 1.81 1x4xA5 PRO 98 HG3 0.01 0.08 -0.05 -0.04 2.03 2.04 1x4xA5 PRO 98 HD2 0.04 0.20 0.17 -0.04 3.68 4.04 1x4xA5 PRO 98 HD3 0.03 0.16 0.20 -0.04 3.65 4.00 1x4xA5 PRO 99 HA 0.02 -0.01 0.41 -0.51 4.44 4.35 1x4xA5 PRO 99 HB2 0.01 0.08 -0.13 -0.04 2.28 2.20 1x4xA5 PRO 99 HB3 0.01 0.03 0.09 -0.04 2.02 2.12 1x4xA5 PRO 99 HG2 0.01 0.09 0.09 -0.04 2.03 2.18 1x4xA5 PRO 99 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1x4xA5 PRO 99 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 1x4xA5 PRO 99 HD3 0.02 0.16 0.21 -0.04 3.65 4.00 1x4xA5 SER 100 H 0.02 0.06 0.13 -0.55 8.46 8.12 1x4xA5 SER 100 HA 0.01 0.24 0.87 -0.75 4.49 4.86 1x4xA5 SER 100 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 1x4xA5 SER 100 HB3 0.02 0.02 0.05 -0.04 3.93 3.98 1x4xA5 SER 101 H 0.02 0.04 0.12 -0.55 8.46 8.09 1x4xA5 SER 101 HA 0.01 0.12 0.71 -0.75 4.49 4.58 1x4xA5 SER 101 HB2 0.01 0.01 0.15 -0.04 3.95 4.08 1x4xA5 SER 101 HB3 0.01 0.03 0.02 -0.04 3.93 3.95 1x4xA5 GLY 102 H 0.01 0.19 0.04 -0.55 8.43 8.13 1x4xA5 GLY 102 HA2 0.01 -0.03 0.30 -0.51 4.01 3.78 1x4xA5 GLY 102 HA3 0.01 0.24 0.91 -0.51 4.01 4.66 1x4xA5 PRO 103 HA 0.00 0.04 0.40 -0.51 4.44 4.38 1x4xA5 PRO 103 HB2 0.01 0.04 0.04 -0.04 2.28 2.32 1x4xA5 PRO 103 HB3 0.00 0.00 0.06 -0.04 2.02 2.04 1x4xA5 PRO 103 HG2 0.01 0.06 -0.03 -0.04 2.03 2.02 1x4xA5 PRO 103 HG3 0.01 0.03 0.03 -0.04 2.03 2.05 1x4xA5 PRO 103 HD2 0.01 0.20 -0.24 -0.04 3.68 3.61 1x4xA5 PRO 103 HD3 0.01 0.09 0.11 -0.04 3.65 3.82 1x4xA5 SER 104 H 0.00 0.23 0.29 -0.55 8.46 8.44 1x4xA5 SER 104 HA 0.00 0.12 0.55 -0.75 4.49 4.41 1x4xA5 SER 104 HB2 0.00 -0.02 0.21 -0.04 3.95 4.10 1x4xA5 SER 104 HB3 0.00 -0.02 0.00 -0.04 3.93 3.88 1x4xA5 SER 105 H 0.00 0.31 0.26 -0.55 8.46 8.49 1x4xA5 SER 105 HA 0.00 0.07 0.50 -0.75 4.49 4.30 1x4xA5 SER 105 HB2 0.00 -0.07 0.11 -0.04 3.95 3.96 1x4xA5 SER 105 HB3 0.00 0.09 -0.27 -0.04 3.93 3.71 1x4xA5 GLY 106 H 0.00 0.19 0.05 -0.55 8.43 8.13 1x4xA5 GLY 106 HA2 0.00 0.27 0.74 -0.51 4.01 4.51 1x4xA5 GLY 106 HA3 -0.00 0.04 0.17 -0.51 4.01 3.71