============================================================================= 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 -3.379 -1.945 -4.818 -99.200 -91.000 TRP6 28 1.020 -2.971 0.370 -4.622 -99.200 -91.000 TYR 41 0.840 -8.307 -3.390 -4.374 -99.200 -91.000 TRP 45 1.040 3.390 6.669 2.972 -99.200 -91.000 TRP6 45 1.020 4.698 5.618 1.313 -99.200 -91.000 TYR 56 0.840 -6.003 5.495 -3.917 -99.200 -91.000 TYR 63 0.840 -2.206 7.796 -3.772 -99.200 -91.000 TYR 74 0.840 8.622 8.380 4.518 -99.200 -91.000 TYR 75 0.840 8.383 1.195 8.385 -99.200 -91.000 PHE 89 1.000 -4.231 -3.235 7.078 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4xA2 GLY 1 HA2 -0.00 -0.04 0.12 -0.51 4.01 3.57 1x4xA2 GLY 1 HA3 -0.00 -0.12 0.19 -0.51 4.01 3.57 1x4xA2 SER 2 H -0.00 -0.05 0.09 -0.55 8.46 7.95 1x4xA2 SER 2 HA -0.00 0.27 0.88 -0.75 4.49 4.88 1x4xA2 SER 2 HB2 -0.00 -0.07 0.08 -0.04 3.95 3.92 1x4xA2 SER 2 HB3 -0.00 -0.02 -0.03 -0.04 3.93 3.84 1x4xA2 SER 3 H -0.00 -0.04 0.11 -0.55 8.46 7.98 1x4xA2 SER 3 HA -0.00 -0.01 0.45 -0.75 4.49 4.17 1x4xA2 SER 3 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 1x4xA2 SER 3 HB3 -0.00 0.03 0.18 -0.04 3.93 4.09 1x4xA2 GLY 4 H -0.00 0.07 0.23 -0.55 8.43 8.18 1x4xA2 GLY 4 HA2 -0.01 -0.06 0.35 -0.51 4.01 3.79 1x4xA2 GLY 4 HA3 -0.01 0.17 0.70 -0.51 4.01 4.36 1x4xA2 SER 5 H -0.01 0.03 0.07 -0.55 8.46 8.01 1x4xA2 SER 5 HA -0.01 0.29 0.73 -0.75 4.49 4.74 1x4xA2 SER 5 HB2 -0.00 0.02 0.16 -0.04 3.95 4.09 1x4xA2 SER 5 HB3 -0.00 0.12 0.07 -0.04 3.93 4.08 1x4xA2 SER 6 H -0.01 0.30 -0.41 -0.55 8.46 7.79 1x4xA2 SER 6 HA -0.01 0.19 0.85 -0.75 4.49 4.77 1x4xA2 SER 6 HB2 -0.01 -0.15 0.07 -0.04 3.95 3.81 1x4xA2 SER 6 HB3 -0.01 -0.03 -0.09 -0.04 3.93 3.76 1x4xA2 GLY 7 H -0.01 -0.03 0.02 -0.55 8.43 7.86 1x4xA2 GLY 7 HA2 -0.03 -0.14 0.27 -0.51 4.01 3.61 1x4xA2 GLY 7 HA3 -0.02 0.28 0.67 -0.51 4.01 4.42 1x4xA2 PRO 8 HA -0.00 0.03 0.36 -0.51 4.44 4.32 1x4xA2 PRO 8 HB2 0.00 0.16 -0.00 -0.04 2.28 2.40 1x4xA2 PRO 8 HB3 -0.01 -0.03 -0.02 -0.04 2.02 1.92 1x4xA2 PRO 8 HG2 -0.04 0.12 -0.14 -0.04 2.03 1.94 1x4xA2 PRO 8 HG3 -0.04 -0.01 -0.19 -0.04 2.03 1.75 1x4xA2 PRO 8 HD2 -0.04 0.14 -0.03 -0.04 3.68 3.71 1x4xA2 PRO 8 HD3 -0.03 -0.05 -0.01 -0.04 3.65 3.52 1x4xA2 ASP 9 H 0.01 0.09 0.09 -0.55 8.40 8.05 1x4xA2 ASP 9 HA 0.00 0.17 0.70 -0.75 4.63 4.76 1x4xA2 ASP 9 HB2 0.01 0.04 0.14 -0.04 2.71 2.87 1x4xA2 ASP 9 HB3 0.02 -0.00 0.07 -0.04 2.70 2.76 1x4xA2 GLN 10 H 0.01 0.07 0.14 -0.55 8.47 8.14 1x4xA2 GLN 10 HA 0.01 0.06 0.31 -0.75 4.36 3.98 1x4xA2 GLN 10 HB2 0.02 0.00 0.12 -0.04 2.15 2.25 1x4xA2 GLN 10 HB3 0.03 -0.04 -0.03 -0.04 2.02 1.94 1x4xA2 GLN 10 HG2 0.04 0.10 -0.05 -0.04 2.40 2.44 1x4xA2 GLN 10 HG3 0.02 0.00 -0.04 -0.04 2.39 2.34 1x4xA2 GLN 10 HE21 0.05 0.08 -0.03 -0.04 6.97 7.03 1x4xA2 GLN 10 HE22 0.04 -0.06 -0.01 -0.04 7.69 7.62 1x4xA2 CYS 11 H 0.03 0.17 0.11 -0.55 8.50 8.26 1x4xA2 CYS 11 HA 0.07 0.12 0.87 -0.75 4.58 4.90 1x4xA2 CYS 11 HB2 0.05 0.06 0.21 -0.04 2.97 3.25 1x4xA2 CYS 11 HB3 0.09 0.11 -0.01 -0.04 2.97 3.12 1x4xA2 LYS 12 H 0.09 0.12 0.12 -0.55 8.42 8.20 1x4xA2 LYS 12 HA 0.07 0.07 0.54 -0.75 4.32 4.24 1x4xA2 LYS 12 HB2 0.09 -0.04 0.04 -0.04 1.87 1.92 1x4xA2 LYS 12 HB3 0.07 0.13 0.03 -0.04 1.79 1.98 1x4xA2 LYS 12 HG2 0.06 -0.03 -0.03 -0.04 1.46 1.41 1x4xA2 LYS 12 HG3 0.05 -0.01 -0.01 -0.04 1.46 1.45 1x4xA2 LYS 12 HD2 0.05 0.05 0.04 -0.04 1.69 1.79 1x4xA2 LYS 12 HD3 0.05 0.00 -0.02 -0.04 1.68 1.67 1x4xA2 LYS 12 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.96 1x4xA2 LYS 12 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 1x4xA2 PRO 13 HA 0.10 0.04 0.49 -0.51 4.44 4.56 1x4xA2 PRO 13 HB2 0.07 0.11 0.05 -0.04 2.28 2.48 1x4xA2 PRO 13 HB3 0.07 0.23 0.20 -0.04 2.02 2.47 1x4xA2 PRO 13 HG2 0.06 0.02 0.14 -0.04 2.03 2.21 1x4xA2 PRO 13 HG3 0.05 0.01 0.14 -0.04 2.03 2.19 1x4xA2 PRO 13 HD2 0.06 0.05 0.25 -0.04 3.68 4.00 1x4xA2 PRO 13 HD3 0.06 0.06 0.29 -0.04 3.65 4.01 1x4xA2 PRO 14 HA 0.19 0.22 0.54 -0.51 4.44 4.88 1x4xA2 PRO 14 HB2 0.27 -0.13 -0.18 -0.04 2.28 2.20 1x4xA2 PRO 14 HB3 0.40 -0.03 -0.21 -0.04 2.02 2.14 1x4xA2 PRO 14 HG2 0.18 0.04 -0.07 -0.04 2.03 2.13 1x4xA2 PRO 14 HG3 0.20 -0.04 -0.13 -0.04 2.03 2.02 1x4xA2 PRO 14 HD2 0.11 0.15 0.21 -0.04 3.68 4.11 1x4xA2 PRO 14 HD3 0.15 0.12 0.19 -0.04 3.65 4.07 1x4xA2 GLN 15 H 0.11 0.66 0.34 -0.55 8.47 9.04 1x4xA2 GLN 15 HA 0.07 0.16 0.91 -0.75 4.36 4.75 1x4xA2 GLN 15 HB2 0.04 0.04 0.10 -0.04 2.15 2.29 1x4xA2 GLN 15 HB3 0.03 -0.05 0.15 -0.04 2.02 2.10 1x4xA2 GLN 15 HG2 0.03 0.02 -0.10 -0.04 2.40 2.31 1x4xA2 GLN 15 HG3 0.04 0.03 0.05 -0.04 2.39 2.47 1x4xA2 GLN 15 HE21 0.01 0.01 -0.03 -0.04 6.97 6.93 1x4xA2 GLN 15 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 1x4xA2 VAL 16 H 0.08 0.22 0.13 -0.55 8.24 8.12 1x4xA2 VAL 16 HA 0.12 0.26 0.74 -0.75 4.13 4.50 1x4xA2 VAL 16 HB 0.13 -0.06 -0.06 -0.04 2.12 2.08 1x4xA2 VAL 16 HG13 0.22 0.00 -0.12 -0.04 0.97 1.03 1x4xA2 VAL 16 HG23 0.06 0.02 0.08 -0.04 0.95 1.06 1x4xA2 THR 17 H 0.06 0.62 0.27 -0.55 8.28 8.68 1x4xA2 THR 17 HA 0.03 0.17 0.91 -0.75 4.39 4.74 1x4xA2 THR 17 HB -0.01 -0.05 0.10 -0.04 4.32 4.33 1x4xA2 THR 17 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.04 1x4xA2 CYS 18 H 0.03 0.19 0.01 -0.55 8.50 8.19 1x4xA2 CYS 18 HA 0.03 -0.01 0.50 -0.75 4.58 4.35 1x4xA2 CYS 18 HB2 0.03 0.08 0.05 -0.04 2.97 3.09 1x4xA2 CYS 18 HB3 0.05 0.02 0.10 -0.04 2.97 3.10 1x4xA2 ARG 19 H -0.02 0.19 0.07 -0.55 8.46 8.14 1x4xA2 ARG 19 HA -0.02 0.20 0.74 -0.75 4.34 4.50 1x4xA2 ARG 19 HB2 -0.05 -0.10 -0.11 -0.04 1.90 1.59 1x4xA2 ARG 19 HB3 -0.04 -0.02 0.01 -0.04 1.80 1.70 1x4xA2 ARG 19 HG2 -0.04 0.25 -0.13 -0.04 1.67 1.71 1x4xA2 ARG 19 HG3 -0.07 -0.04 -0.12 -0.04 1.67 1.40 1x4xA2 ARG 19 HD2 -0.05 -0.02 -0.07 -0.04 3.22 3.04 1x4xA2 ARG 19 HD3 -0.04 -0.05 -0.02 -0.04 3.22 3.07 1x4xA2 SER 20 H -0.01 0.36 0.13 -0.55 8.46 8.38 1x4xA2 SER 20 HA -0.00 0.17 0.38 -0.75 4.49 4.28 1x4xA2 SER 20 HB2 -0.02 0.24 -0.25 -0.04 3.95 3.89 1x4xA2 SER 20 HB3 -0.02 -0.17 -0.06 -0.04 3.93 3.64 1x4xA2 ALA 21 H 0.00 0.18 0.13 -0.55 8.40 8.16 1x4xA2 ALA 21 HA 0.03 0.18 0.45 -0.75 4.34 4.25 1x4xA2 ALA 21 HB3 0.02 0.05 0.01 -0.04 1.41 1.45 1x4xA2 THR 22 H -0.00 -0.03 -0.26 -0.55 8.28 7.44 1x4xA2 THR 22 HA 0.01 0.26 0.52 -0.75 4.39 4.43 1x4xA2 THR 22 HB -0.00 0.19 0.13 -0.04 4.32 4.59 1x4xA2 THR 22 HG23 0.01 0.02 -0.23 -0.04 1.22 0.98 1x4xA2 CYS 23 H -0.02 0.18 -0.38 -0.55 8.50 7.73 1x4xA2 CYS 23 HA -0.11 0.22 1.04 -0.75 4.58 4.98 1x4xA2 CYS 23 HB2 -0.05 -0.10 -0.12 -0.04 2.97 2.66 1x4xA2 CYS 23 HB3 -0.08 0.10 0.01 -0.04 2.97 2.96 1x4xA2 ALA 24 H -0.16 0.63 0.35 -0.55 8.40 8.67 1x4xA2 ALA 24 HA -0.04 -0.05 0.64 -0.75 4.34 4.14 1x4xA2 ALA 24 HB3 -0.08 0.03 -0.16 -0.04 1.41 1.16 1x4xA2 GLN 25 H -0.00 0.20 0.09 -0.55 8.47 8.21 1x4xA2 GLN 25 HA -0.13 0.10 1.04 -0.75 4.36 4.61 1x4xA2 GLN 25 HB2 -0.09 -0.03 -0.13 -0.04 2.15 1.86 1x4xA2 GLN 25 HB3 -0.04 0.03 0.08 -0.04 2.02 2.05 1x4xA2 GLN 25 HG2 -0.08 0.13 -0.03 -0.04 2.40 2.38 1x4xA2 GLN 25 HG3 -0.13 -0.06 -0.01 -0.04 2.39 2.15 1x4xA2 GLN 25 HE21 -0.07 -0.01 -0.06 -0.04 6.97 6.79 1x4xA2 GLN 25 HE22 -0.07 -0.01 -0.06 -0.04 7.69 7.50 1x4xA2 VAL 26 H 0.01 0.74 0.38 -0.55 8.24 8.82 1x4xA2 VAL 26 HA 0.16 0.24 0.88 -0.75 4.13 4.65 1x4xA2 VAL 26 HB 0.44 -0.04 -0.07 -0.04 2.12 2.40 1x4xA2 VAL 26 HG13 0.38 0.01 -0.22 -0.04 0.97 1.10 1x4xA2 VAL 26 HG23 0.32 -0.00 -0.27 -0.04 0.95 0.96 1x4xA2 ASN 27 H 0.16 0.20 0.05 -0.55 8.53 8.39 1x4xA2 ASN 27 HA -0.28 0.19 1.00 -0.75 4.76 4.92 1x4xA2 ASN 27 HB2 -0.02 0.04 0.17 -0.04 2.88 3.03 1x4xA2 ASN 27 HB3 -0.11 0.06 0.06 -0.04 2.79 2.76 1x4xA2 ASN 27 HD21 -0.03 0.10 -0.12 -0.04 7.03 6.94 1x4xA2 ASN 27 HD22 -0.07 -0.04 -0.14 -0.04 7.74 7.44 1x4xA2 TRP 28 H -0.65 0.54 0.23 -0.55 7.97 7.54 1x4xA2 TRP 28 HA 0.02 0.18 0.90 -0.75 4.62 4.96 1x4xA2 TRP 28 HB2 0.02 0.03 0.10 -0.04 3.23 3.35 1x4xA2 TRP 28 HB3 0.04 -0.07 -0.11 -0.04 3.23 3.05 1x4xA2 TRP 28 HD1 -0.24 0.03 -0.28 -0.04 7.22 6.70 1x4xA2 TRP 28 HE1 -0.79 0.28 -0.02 -0.04 10.20 9.63 1x4xA2 TRP 28 HE3 0.05 -0.11 -0.35 -0.04 7.59 7.14 1x4xA2 TRP 28 HZ2 0.10 0.17 -0.54 -0.04 7.44 7.13 1x4xA2 TRP 28 HZ3 0.02 -0.05 -0.29 -0.04 7.13 6.77 1x4xA2 TRP 28 HH2 -0.22 -0.02 -0.45 -0.04 7.19 6.46 1x4xA2 GLU 29 H 0.33 0.26 0.15 -0.55 8.60 8.79 1x4xA2 GLU 29 HA 0.00 0.14 0.64 -0.75 4.29 4.32 1x4xA2 GLU 29 HB2 0.07 -0.03 -0.12 -0.04 2.09 1.97 1x4xA2 GLU 29 HB3 0.05 0.04 0.06 -0.04 1.99 2.10 1x4xA2 GLU 29 HG2 -0.05 0.18 -0.40 -0.04 2.34 2.03 1x4xA2 GLU 29 HG3 -0.00 -0.04 -0.08 -0.04 2.34 2.17 1x4xA2 VAL 30 H 0.09 0.13 0.16 -0.55 8.24 8.07 1x4xA2 VAL 30 HA 0.25 0.16 0.82 -0.75 4.13 4.61 1x4xA2 VAL 30 HB 0.13 0.02 0.12 -0.04 2.12 2.34 1x4xA2 VAL 30 HG13 0.20 0.01 0.03 -0.04 0.97 1.17 1x4xA2 VAL 30 HG23 0.22 0.01 -0.00 -0.04 0.95 1.14 1x4xA2 PRO 31 HA 0.07 0.07 0.38 -0.51 4.44 4.44 1x4xA2 PRO 31 HB2 0.05 -0.09 0.09 -0.04 2.28 2.29 1x4xA2 PRO 31 HB3 0.06 0.17 0.15 -0.04 2.02 2.36 1x4xA2 PRO 31 HG2 0.06 -0.08 -0.08 -0.04 2.03 1.88 1x4xA2 PRO 31 HG3 0.06 0.23 -0.01 -0.04 2.03 2.27 1x4xA2 PRO 31 HD2 0.15 0.03 0.20 -0.04 3.68 4.02 1x4xA2 PRO 31 HD3 0.15 0.19 0.24 -0.04 3.65 4.19 1x4xA2 LEU 32 H 0.04 0.15 0.12 -0.55 8.37 8.13 1x4xA2 LEU 32 HA 0.03 0.12 0.61 -0.75 4.35 4.36 1x4xA2 LEU 32 HB2 0.03 0.01 0.14 -0.04 1.64 1.77 1x4xA2 LEU 32 HB3 0.02 -0.01 0.19 -0.04 1.64 1.80 1x4xA2 LEU 32 HG 0.02 0.04 0.00 -0.04 1.64 1.66 1x4xA2 LEU 32 HD13 0.02 0.00 0.00 -0.04 0.93 0.91 1x4xA2 LEU 32 HD23 0.02 -0.00 -0.22 -0.04 0.89 0.64 1x4xA2 SER 33 H 0.03 0.31 0.13 -0.55 8.46 8.38 1x4xA2 SER 33 HA 0.02 0.13 0.94 -0.75 4.49 4.81 1x4xA2 SER 33 HB2 0.01 0.11 0.10 -0.04 3.95 4.13 1x4xA2 SER 33 HB3 0.03 -0.03 -0.13 -0.04 3.93 3.76 1x4xA2 ASN 34 H 0.01 0.23 -0.04 -0.55 8.53 8.19 1x4xA2 ASN 34 HA 0.01 0.20 0.71 -0.75 4.76 4.93 1x4xA2 ASN 34 HB2 0.01 0.02 0.18 -0.04 2.88 3.06 1x4xA2 ASN 34 HB3 0.01 0.00 0.03 -0.04 2.79 2.79 1x4xA2 ASN 34 HD21 0.01 0.03 0.01 -0.04 7.03 7.03 1x4xA2 ASN 34 HD22 0.01 0.01 0.13 -0.04 7.74 7.84 1x4xA2 GLY 35 H 0.01 0.34 -0.67 -0.55 8.43 7.56 1x4xA2 GLY 35 HA2 0.00 0.07 0.34 -0.51 4.01 3.92 1x4xA2 GLY 35 HA3 0.00 0.05 0.36 -0.51 4.01 3.91 1x4xA2 THR 36 H 0.00 0.10 -0.02 -0.55 8.28 7.81 1x4xA2 THR 36 HA -0.01 0.12 0.62 -0.75 4.39 4.37 1x4xA2 THR 36 HB -0.02 -0.01 -0.08 -0.04 4.32 4.17 1x4xA2 THR 36 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.15 1x4xA2 ASP 37 H -0.01 0.13 0.16 -0.55 8.40 8.13 1x4xA2 ASP 37 HA 0.01 0.19 0.92 -0.75 4.63 4.99 1x4xA2 ASP 37 HB2 0.01 0.04 -0.03 -0.04 2.71 2.69 1x4xA2 ASP 37 HB3 0.00 -0.05 0.09 -0.04 2.70 2.71 1x4xA2 VAL 38 H 0.01 0.16 0.09 -0.55 8.24 7.94 1x4xA2 VAL 38 HA -0.12 0.21 0.49 -0.75 4.13 3.95 1x4xA2 VAL 38 HB -0.06 0.01 0.11 -0.04 2.12 2.14 1x4xA2 VAL 38 HG13 -0.77 0.03 0.00 -0.04 0.97 0.19 1x4xA2 VAL 38 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.90 1x4xA2 THR 39 H -0.13 0.39 0.37 -0.55 8.28 8.36 1x4xA2 THR 39 HA -0.04 0.07 0.49 -0.75 4.39 4.16 1x4xA2 THR 39 HB -0.05 -0.02 -0.03 -0.04 4.32 4.18 1x4xA2 THR 39 HG23 -0.04 0.01 -0.00 -0.04 1.22 1.15 1x4xA2 GLU 40 H -0.20 0.12 0.11 -0.55 8.60 8.08 1x4xA2 GLU 40 HA -0.01 0.23 0.60 -0.75 4.29 4.35 1x4xA2 GLU 40 HB2 -0.02 -0.08 0.00 -0.04 2.09 1.95 1x4xA2 GLU 40 HB3 -0.05 0.02 -0.22 -0.04 1.99 1.70 1x4xA2 GLU 40 HG2 -0.12 -0.06 -0.17 -0.04 2.34 1.95 1x4xA2 GLU 40 HG3 -0.08 -0.02 -0.29 -0.04 2.34 1.91 1x4xA2 TYR 41 H 0.12 0.13 0.07 -0.55 8.29 8.07 1x4xA2 TYR 41 HA -0.08 0.24 1.06 -0.75 4.56 5.02 1x4xA2 TYR 41 HB2 0.04 0.14 0.14 -0.04 3.06 3.35 1x4xA2 TYR 41 HB3 -0.35 -0.04 -0.02 -0.04 2.98 2.53 1x4xA2 TYR 41 HD2 0.08 0.04 -0.06 -0.04 7.15 7.17 1x4xA2 TYR 41 HE2 0.15 0.00 -0.09 -0.04 6.85 6.88 1x4xA2 ARG 42 H -0.06 0.29 0.15 -0.55 8.46 8.29 1x4xA2 ARG 42 HA -0.05 0.15 0.87 -0.75 4.34 4.56 1x4xA2 ARG 42 HB2 -0.04 0.00 0.14 -0.04 1.90 1.95 1x4xA2 ARG 42 HB3 0.06 0.01 -0.02 -0.04 1.80 1.81 1x4xA2 ARG 42 HG2 -0.03 0.03 -0.03 -0.04 1.67 1.59 1x4xA2 ARG 42 HG3 -0.06 -0.06 -0.12 -0.04 1.67 1.40 1x4xA2 ARG 42 HD2 -0.05 0.01 -0.05 -0.04 3.22 3.09 1x4xA2 ARG 42 HD3 0.02 0.00 -0.06 -0.04 3.22 3.14 1x4xA2 LEU 43 H -0.05 0.60 0.34 -0.55 8.37 8.71 1x4xA2 LEU 43 HA -0.03 0.30 1.01 -0.75 4.35 4.88 1x4xA2 LEU 43 HB2 -0.46 -0.00 -0.09 -0.04 1.64 1.04 1x4xA2 LEU 43 HB3 -0.05 0.04 0.16 -0.04 1.64 1.75 1x4xA2 LEU 43 HG 0.12 0.02 -0.43 -0.04 1.64 1.31 1x4xA2 LEU 43 HD13 -0.02 -0.01 -0.27 -0.04 0.93 0.58 1x4xA2 LEU 43 HD23 0.15 -0.02 -0.19 -0.04 0.89 0.80 1x4xA2 GLU 44 H 0.05 0.65 0.29 -0.55 8.60 9.05 1x4xA2 GLU 44 HA 0.08 0.19 0.88 -0.75 4.29 4.69 1x4xA2 GLU 44 HB2 -0.15 0.01 0.03 -0.04 2.09 1.93 1x4xA2 GLU 44 HB3 -0.04 -0.03 -0.31 -0.04 1.99 1.57 1x4xA2 GLU 44 HG2 0.05 -0.07 -0.50 -0.04 2.34 1.77 1x4xA2 GLU 44 HG3 0.08 0.08 -0.23 -0.04 2.34 2.24 1x4xA2 TRP 45 H 0.23 0.46 0.28 -0.55 7.97 8.39 1x4xA2 TRP 45 HA 0.06 0.33 1.00 -0.75 4.62 5.26 1x4xA2 TRP 45 HB2 0.06 -0.03 -0.16 -0.04 3.23 3.06 1x4xA2 TRP 45 HB3 0.06 -0.04 0.06 -0.04 3.23 3.27 1x4xA2 TRP 45 HD1 0.06 -0.05 -0.70 -0.04 7.22 6.49 1x4xA2 TRP 45 HE1 -0.23 -0.02 -0.23 -0.04 10.20 9.68 1x4xA2 TRP 45 HE3 0.07 -0.04 -0.18 -0.04 7.59 7.39 1x4xA2 TRP 45 HZ2 -0.55 0.02 -0.19 -0.04 7.44 6.68 1x4xA2 TRP 45 HZ3 0.03 -0.03 -0.24 -0.04 7.13 6.86 1x4xA2 TRP 45 HH2 -0.07 -0.03 -0.20 -0.04 7.19 6.85 1x4xA2 GLY 46 H -0.19 0.45 0.23 -0.55 8.43 8.37 1x4xA2 GLY 46 HA2 0.29 0.09 0.80 -0.51 4.01 4.68 1x4xA2 GLY 46 HA3 0.10 0.30 0.43 -0.51 4.01 4.33 1x4xA2 GLY 47 H 0.19 0.10 0.15 -0.55 8.43 8.33 1x4xA2 GLY 47 HA2 0.28 0.06 0.41 -0.51 4.01 4.25 1x4xA2 GLY 47 HA3 0.10 -0.03 0.40 -0.51 4.01 3.97 1x4xA2 VAL 48 H 0.04 0.09 0.00 -0.55 8.24 7.81 1x4xA2 VAL 48 HA 0.24 0.27 0.89 -0.75 4.13 4.77 1x4xA2 VAL 48 HB 0.00 0.06 -0.02 -0.04 2.12 2.12 1x4xA2 VAL 48 HG13 -0.04 -0.05 -0.09 -0.04 0.97 0.75 1x4xA2 VAL 48 HG23 -0.01 -0.01 0.04 -0.04 0.95 0.93 1x4xA2 GLU 49 H -0.65 0.17 0.03 -0.55 8.60 7.61 1x4xA2 GLU 49 HA -0.36 0.10 0.17 -0.75 4.29 3.45 1x4xA2 GLU 49 HB2 -0.50 0.05 -0.06 -0.04 2.09 1.54 1x4xA2 GLU 49 HB3 -1.78 0.03 0.03 -0.04 1.99 0.24 1x4xA2 GLU 49 HG2 -0.56 0.05 -0.01 -0.04 2.34 1.78 1x4xA2 GLU 49 HG3 -0.45 -0.21 0.06 -0.04 2.34 1.70 1x4xA2 GLY 50 H -0.20 0.01 -0.33 -0.55 8.43 7.36 1x4xA2 GLY 50 HA2 -0.11 0.06 0.30 -0.51 4.01 3.75 1x4xA2 GLY 50 HA3 -0.09 -0.02 0.20 -0.51 4.01 3.59 1x4xA2 SER 51 H -0.06 0.27 -0.54 -0.55 8.46 7.58 1x4xA2 SER 51 HA -0.02 0.16 0.90 -0.75 4.49 4.76 1x4xA2 SER 51 HB2 0.00 -0.12 0.10 -0.04 3.95 3.88 1x4xA2 SER 51 HB3 0.02 -0.03 0.00 -0.04 3.93 3.88 1x4xA2 MET 52 H -0.03 0.28 0.02 -0.55 8.47 8.19 1x4xA2 MET 52 HA 0.03 0.06 0.50 -0.75 4.52 4.36 1x4xA2 MET 52 HB2 -0.11 0.02 -0.13 -0.04 2.15 1.89 1x4xA2 MET 52 HB3 -0.06 -0.06 -0.27 -0.04 2.03 1.60 1x4xA2 MET 52 HG2 -0.05 -0.05 -0.21 -0.04 2.63 2.27 1x4xA2 MET 52 HG3 -0.08 0.11 -0.95 -0.04 2.56 1.61 1x4xA2 MET 52 HE3 -0.10 -0.04 -0.44 -0.04 2.10 1.48 1x4xA2 GLN 53 H 0.07 0.27 -0.03 -0.55 8.47 8.24 1x4xA2 GLN 53 HA 0.02 0.18 0.74 -0.75 4.36 4.54 1x4xA2 GLN 53 HB2 0.06 0.04 -0.09 -0.04 2.15 2.11 1x4xA2 GLN 53 HB3 0.04 -0.00 0.05 -0.04 2.02 2.06 1x4xA2 GLN 53 HG2 0.02 0.03 -0.02 -0.04 2.40 2.39 1x4xA2 GLN 53 HG3 0.02 -0.04 -0.64 -0.04 2.39 1.69 1x4xA2 GLN 53 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 1x4xA2 GLN 53 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 1x4xA2 ILE 54 H 0.03 0.13 0.07 -0.55 8.25 7.94 1x4xA2 ILE 54 HA 0.04 0.09 0.33 -0.75 4.18 3.89 1x4xA2 ILE 54 HB 0.01 0.00 0.12 -0.04 1.89 1.98 1x4xA2 ILE 54 HG12 0.04 -0.06 0.04 -0.04 1.49 1.47 1x4xA2 ILE 54 HG13 0.02 0.02 0.00 -0.04 1.21 1.20 1x4xA2 ILE 54 HG23 -0.02 0.02 -0.21 -0.04 0.93 0.68 1x4xA2 ILE 54 HD13 0.05 0.01 -0.12 -0.04 0.88 0.78 1x4xA2 CYS 55 H 0.07 0.49 0.56 -0.55 8.50 9.07 1x4xA2 CYS 55 HA 0.05 0.14 0.80 -0.75 4.58 4.82 1x4xA2 CYS 55 HB2 0.15 -0.00 0.22 -0.04 2.97 3.29 1x4xA2 CYS 55 HB3 0.06 -0.04 -0.01 -0.04 2.97 2.95 1x4xA2 TYR 56 H 0.01 0.36 0.27 -0.55 8.29 8.39 1x4xA2 TYR 56 HA -0.21 0.17 0.83 -0.75 4.56 4.59 1x4xA2 TYR 56 HB2 -1.17 0.07 -0.10 -0.04 3.06 1.82 1x4xA2 TYR 56 HB3 -0.56 -0.04 -0.01 -0.04 2.98 2.33 1x4xA2 TYR 56 HD2 -0.27 0.00 -0.15 -0.04 7.15 6.69 1x4xA2 TYR 56 HE2 0.25 0.04 -0.15 -0.04 6.85 6.95 1x4xA2 CYS 57 H -0.73 0.24 0.17 -0.55 8.50 7.63 1x4xA2 CYS 57 HA -0.27 0.39 1.03 -0.75 4.58 4.98 1x4xA2 CYS 57 HB2 -0.13 -0.02 0.02 -0.04 2.97 2.80 1x4xA2 CYS 57 HB3 -0.16 -0.02 -0.18 -0.04 2.97 2.57 1x4xA2 GLY 58 H -0.07 0.33 0.28 -0.55 8.43 8.43 1x4xA2 GLY 58 HA2 -0.02 0.07 0.39 -0.51 4.01 3.94 1x4xA2 GLY 58 HA3 -0.07 0.12 0.65 -0.51 4.01 4.20 1x4xA2 PRO 59 HA 0.53 0.12 0.44 -0.51 4.44 5.01 1x4xA2 PRO 59 HB2 0.18 0.00 0.05 -0.04 2.28 2.47 1x4xA2 PRO 59 HB3 0.17 0.20 0.20 -0.04 2.02 2.54 1x4xA2 PRO 59 HG2 0.13 -0.00 0.05 -0.04 2.03 2.17 1x4xA2 PRO 59 HG3 0.09 0.05 0.11 -0.04 2.03 2.24 1x4xA2 PRO 59 HD2 0.10 0.09 0.28 -0.04 3.68 4.11 1x4xA2 PRO 59 HD3 0.08 0.14 0.24 -0.04 3.65 4.06 1x4xA2 GLY 60 H 0.33 -0.06 -0.47 -0.55 8.43 7.68 1x4xA2 GLY 60 HA2 0.10 0.02 0.31 -0.51 4.01 3.92 1x4xA2 GLY 60 HA3 0.29 0.02 0.23 -0.51 4.01 4.04 1x4xA2 LEU 61 H -0.24 0.04 0.19 -0.55 8.37 7.81 1x4xA2 LEU 61 HA -1.23 0.23 0.80 -0.75 4.35 3.40 1x4xA2 LEU 61 HB2 -0.37 -0.06 0.07 -0.04 1.64 1.24 1x4xA2 LEU 61 HB3 -0.60 0.15 0.16 -0.04 1.64 1.31 1x4xA2 LEU 61 HG -0.16 0.06 -0.23 -0.04 1.64 1.28 1x4xA2 LEU 61 HD13 -0.11 -0.02 0.01 -0.04 0.93 0.77 1x4xA2 LEU 61 HD23 -0.25 0.04 -0.09 -0.04 0.89 0.55 1x4xA2 SER 62 H -0.56 0.02 0.12 -0.55 8.46 7.49 1x4xA2 SER 62 HA -0.84 0.23 0.85 -0.75 4.49 3.97 1x4xA2 SER 62 HB2 -0.26 0.07 0.06 -0.04 3.95 3.79 1x4xA2 SER 62 HB3 -0.38 0.06 -0.08 -0.04 3.93 3.49 1x4xA2 TYR 63 H -0.08 0.60 0.26 -0.55 8.29 8.52 1x4xA2 TYR 63 HA -0.25 0.14 0.81 -0.75 4.56 4.50 1x4xA2 TYR 63 HB2 -0.33 0.03 -0.28 -0.04 3.06 2.44 1x4xA2 TYR 63 HB3 0.06 -0.03 -0.10 -0.04 2.98 2.87 1x4xA2 TYR 63 HD2 -0.33 -0.01 -0.12 -0.04 7.15 6.65 1x4xA2 TYR 63 HE2 -0.04 -0.01 -0.08 -0.04 6.85 6.68 1x4xA2 GLU 64 H -0.88 0.20 0.13 -0.55 8.60 7.50 1x4xA2 GLU 64 HA -0.32 0.15 1.15 -0.75 4.29 4.51 1x4xA2 GLU 64 HB2 -0.26 -0.03 0.02 -0.04 2.09 1.78 1x4xA2 GLU 64 HB3 -0.35 -0.02 0.15 -0.04 1.99 1.72 1x4xA2 GLU 64 HG2 -0.22 -0.03 -0.13 -0.04 2.34 1.92 1x4xA2 GLU 64 HG3 -0.20 0.15 0.08 -0.04 2.34 2.33 1x4xA2 ILE 65 H -0.38 0.36 0.15 -0.55 8.25 7.83 1x4xA2 ILE 65 HA -0.42 0.14 0.85 -0.75 4.18 3.99 1x4xA2 ILE 65 HB -0.84 -0.06 -0.08 -0.04 1.89 0.87 1x4xA2 ILE 65 HG12 -0.32 0.06 -0.11 -0.04 1.49 1.08 1x4xA2 ILE 65 HG13 -0.18 -0.09 -0.36 -0.04 1.21 0.54 1x4xA2 ILE 65 HG23 -0.94 0.01 -0.27 -0.04 0.93 -0.32 1x4xA2 ILE 65 HD13 -0.98 -0.00 -0.19 -0.04 0.88 -0.34 1x4xA2 LYS 66 H -0.25 0.23 0.19 -0.55 8.42 8.04 1x4xA2 LYS 66 HA -0.17 0.17 1.00 -0.75 4.32 4.56 1x4xA2 LYS 66 HB2 -0.13 0.02 0.03 -0.04 1.87 1.75 1x4xA2 LYS 66 HB3 -0.10 -0.04 0.15 -0.04 1.79 1.76 1x4xA2 LYS 66 HG2 -0.13 -0.04 0.03 -0.04 1.46 1.27 1x4xA2 LYS 66 HG3 -0.18 0.02 -0.33 -0.04 1.46 0.93 1x4xA2 LYS 66 HD2 -0.09 0.02 -0.03 -0.04 1.69 1.54 1x4xA2 LYS 66 HD3 -0.08 -0.02 -0.02 -0.04 1.68 1.51 1x4xA2 LYS 66 HE2 -0.09 -0.03 -0.06 -0.04 2.99 2.77 1x4xA2 LYS 66 HE3 -0.12 0.02 -0.08 -0.04 2.99 2.77 1x4xA2 GLY 67 H -0.07 0.31 0.28 -0.55 8.43 8.40 1x4xA2 GLY 67 HA2 -0.03 -0.00 0.38 -0.51 4.01 3.85 1x4xA2 GLY 67 HA3 -0.04 0.09 0.64 -0.51 4.01 4.19 1x4xA2 LEU 68 H -0.07 0.27 -0.05 -0.55 8.37 7.98 1x4xA2 LEU 68 HA 0.03 0.15 0.55 -0.75 4.35 4.32 1x4xA2 LEU 68 HB2 -0.04 0.00 -0.22 -0.04 1.64 1.34 1x4xA2 LEU 68 HB3 -0.20 -0.01 0.02 -0.04 1.64 1.40 1x4xA2 LEU 68 HG -0.20 -0.08 -0.49 -0.04 1.64 0.83 1x4xA2 LEU 68 HD13 -0.15 0.01 -0.40 -0.04 0.93 0.35 1x4xA2 LEU 68 HD23 -0.36 0.01 -0.27 -0.04 0.89 0.23 1x4xA2 SER 69 H 0.30 0.15 0.11 -0.55 8.46 8.47 1x4xA2 SER 69 HA 0.09 0.18 0.93 -0.75 4.49 4.93 1x4xA2 SER 69 HB2 0.20 -0.07 0.05 -0.04 3.95 4.09 1x4xA2 SER 69 HB3 0.10 0.12 -0.04 -0.04 3.93 4.07 1x4xA2 PRO 70 HA 0.07 0.17 0.45 -0.51 4.44 4.62 1x4xA2 PRO 70 HB2 0.03 -0.21 0.12 -0.04 2.28 2.18 1x4xA2 PRO 70 HB3 0.04 0.01 0.15 -0.04 2.02 2.17 1x4xA2 PRO 70 HG2 0.03 0.03 0.10 -0.04 2.03 2.16 1x4xA2 PRO 70 HG3 0.03 -0.01 0.10 -0.04 2.03 2.11 1x4xA2 PRO 70 HD2 0.06 0.07 0.21 -0.04 3.68 3.98 1x4xA2 PRO 70 HD3 0.05 0.12 0.10 -0.04 3.65 3.88 1x4xA2 ALA 71 H 0.05 0.30 -0.39 -0.55 8.40 7.82 1x4xA2 ALA 71 HA 0.02 0.17 0.30 -0.75 4.34 4.07 1x4xA2 ALA 71 HB3 0.01 -0.03 0.04 -0.04 1.41 1.39 1x4xA2 THR 72 H 0.06 0.15 -0.02 -0.55 8.28 7.92 1x4xA2 THR 72 HA -0.10 0.10 0.86 -0.75 4.39 4.50 1x4xA2 THR 72 HB 0.12 0.15 -0.03 -0.04 4.32 4.52 1x4xA2 THR 72 HG23 -0.65 -0.04 -0.03 -0.04 1.22 0.45 1x4xA2 THR 73 H -0.23 0.11 0.17 -0.55 8.28 7.78 1x4xA2 THR 73 HA -0.21 0.15 0.79 -0.75 4.39 4.36 1x4xA2 THR 73 HB -0.18 -0.02 0.11 -0.04 4.32 4.18 1x4xA2 THR 73 HG23 -0.35 -0.02 0.02 -0.04 1.22 0.82 1x4xA2 TYR 74 H -0.35 0.45 0.44 -0.55 8.29 8.29 1x4xA2 TYR 74 HA -0.33 0.56 1.00 -0.75 4.56 5.04 1x4xA2 TYR 74 HB2 -0.33 0.00 0.03 -0.04 3.06 2.72 1x4xA2 TYR 74 HB3 -0.92 -0.03 0.03 -0.04 2.98 2.02 1x4xA2 TYR 74 HD2 0.01 0.08 -0.11 -0.04 7.15 7.09 1x4xA2 TYR 74 HE2 0.14 0.03 -0.02 -0.04 6.85 6.96 1x4xA2 TYR 75 H -0.41 0.46 0.18 -0.55 8.29 7.96 1x4xA2 TYR 75 HA -0.27 0.25 0.79 -0.75 4.56 4.57 1x4xA2 TYR 75 HB2 -0.21 0.03 -0.17 -0.04 3.06 2.67 1x4xA2 TYR 75 HB3 -0.17 -0.01 -0.08 -0.04 2.98 2.68 1x4xA2 TYR 75 HD2 -0.14 0.10 -0.22 -0.04 7.15 6.86 1x4xA2 TYR 75 HE2 -0.10 0.04 -0.01 -0.04 6.85 6.74 1x4xA2 CYS 76 H -0.08 0.30 0.18 -0.55 8.50 8.34 1x4xA2 CYS 76 HA -0.04 0.38 0.92 -0.75 4.58 5.09 1x4xA2 CYS 76 HB2 0.28 -0.03 -0.06 -0.04 2.97 3.12 1x4xA2 CYS 76 HB3 0.03 0.01 -0.20 -0.04 2.97 2.77 1x4xA2 ARG 77 H 0.02 0.51 0.25 -0.55 8.46 8.69 1x4xA2 ARG 77 HA 0.05 0.14 0.74 -0.75 4.34 4.52 1x4xA2 ARG 77 HB2 0.00 0.05 -0.04 -0.04 1.90 1.87 1x4xA2 ARG 77 HB3 -0.10 0.01 -0.21 -0.04 1.80 1.47 1x4xA2 ARG 77 HG2 -0.23 0.03 0.07 -0.04 1.67 1.49 1x4xA2 ARG 77 HG3 -0.64 -0.01 -0.08 -0.04 1.67 0.89 1x4xA2 ARG 77 HD2 -0.89 0.02 -0.09 -0.04 3.22 2.22 1x4xA2 ARG 77 HD3 -0.33 -0.00 -0.14 -0.04 3.22 2.71 1x4xA2 VAL 78 H 0.10 0.21 0.15 -0.55 8.24 8.15 1x4xA2 VAL 78 HA 0.01 0.29 1.00 -0.75 4.13 4.67 1x4xA2 VAL 78 HB -0.23 -0.05 -0.13 -0.04 2.12 1.66 1x4xA2 VAL 78 HG13 0.06 -0.00 -0.06 -0.04 0.97 0.92 1x4xA2 VAL 78 HG23 -0.69 0.02 -0.16 -0.04 0.95 0.08 1x4xA2 GLN 79 H -0.04 0.27 0.18 -0.55 8.47 8.33 1x4xA2 GLN 79 HA -0.04 0.19 0.82 -0.75 4.36 4.58 1x4xA2 GLN 79 HB2 -0.36 0.24 -0.10 -0.04 2.15 1.89 1x4xA2 GLN 79 HB3 -0.50 -0.05 -0.26 -0.04 2.02 1.16 1x4xA2 GLN 79 HG2 -0.17 -0.09 0.03 -0.04 2.40 2.13 1x4xA2 GLN 79 HG3 -0.23 -0.05 -0.45 -0.04 2.39 1.62 1x4xA2 GLN 79 HE21 -0.33 0.07 -0.03 -0.04 6.97 6.64 1x4xA2 GLN 79 HE22 -0.39 -0.06 -0.07 -0.04 7.69 7.13 1x4xA2 ALA 80 H -0.07 0.24 0.13 -0.55 8.40 8.15 1x4xA2 ALA 80 HA -0.21 0.23 1.00 -0.75 4.34 4.60 1x4xA2 ALA 80 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 1x4xA2 LEU 81 H -0.30 0.49 0.31 -0.55 8.37 8.33 1x4xA2 LEU 81 HA -0.13 0.07 0.93 -0.75 4.35 4.47 1x4xA2 LEU 81 HB2 -0.17 -0.04 0.15 -0.04 1.64 1.54 1x4xA2 LEU 81 HB3 -0.11 0.14 0.12 -0.04 1.64 1.75 1x4xA2 LEU 81 HG -0.14 0.01 -0.04 -0.04 1.64 1.43 1x4xA2 LEU 81 HD13 -0.14 -0.01 -0.15 -0.04 0.93 0.58 1x4xA2 LEU 81 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.74 1x4xA2 SER 82 H -0.08 0.39 0.16 -0.55 8.46 8.38 1x4xA2 SER 82 HA -0.07 0.24 0.92 -0.75 4.49 4.82 1x4xA2 SER 82 HB2 -0.04 -0.17 0.13 -0.04 3.95 3.82 1x4xA2 SER 82 HB3 -0.05 0.12 -0.22 -0.04 3.93 3.74 1x4xA2 VAL 83 H -0.04 0.15 0.17 -0.55 8.24 7.98 1x4xA2 VAL 83 HA -0.03 0.22 0.70 -0.75 4.13 4.26 1x4xA2 VAL 83 HB -0.02 0.05 0.12 -0.04 2.12 2.22 1x4xA2 VAL 83 HG13 -0.02 0.02 0.03 -0.04 0.97 0.96 1x4xA2 VAL 83 HG23 -0.02 0.00 0.05 -0.04 0.95 0.94 1x4xA2 VAL 84 H -0.03 -0.09 -0.12 -0.55 8.24 7.45 1x4xA2 VAL 84 HA -0.02 0.23 0.77 -0.75 4.13 4.35 1x4xA2 VAL 84 HB -0.02 -0.06 0.02 -0.04 2.12 2.02 1x4xA2 VAL 84 HG13 -0.03 -0.03 -0.17 -0.04 0.97 0.70 1x4xA2 VAL 84 HG23 -0.02 0.03 0.02 -0.04 0.95 0.94 1x4xA2 GLY 85 H -0.04 -0.09 -0.29 -0.55 8.43 7.47 1x4xA2 GLY 85 HA2 -0.04 0.12 0.27 -0.51 4.01 3.85 1x4xA2 GLY 85 HA3 -0.04 0.08 0.40 -0.51 4.01 3.95 1x4xA2 ALA 86 H -0.05 0.34 0.16 -0.55 8.40 8.30 1x4xA2 ALA 86 HA -0.09 -0.05 0.69 -0.75 4.34 4.14 1x4xA2 ALA 86 HB3 -0.10 0.02 -0.10 -0.04 1.41 1.18 1x4xA2 GLY 87 H -0.13 0.22 0.18 -0.55 8.43 8.16 1x4xA2 GLY 87 HA2 -0.07 0.22 0.85 -0.51 4.01 4.50 1x4xA2 GLY 87 HA3 -0.09 0.05 0.31 -0.51 4.01 3.78 1x4xA2 PRO 88 HA -0.11 0.06 0.41 -0.51 4.44 4.29 1x4xA2 PRO 88 HB2 0.01 0.12 0.01 -0.04 2.28 2.37 1x4xA2 PRO 88 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 1x4xA2 PRO 88 HG2 -0.01 -0.09 0.02 -0.04 2.03 1.91 1x4xA2 PRO 88 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 1x4xA2 PRO 88 HD2 -0.04 0.10 0.06 -0.04 3.68 3.76 1x4xA2 PRO 88 HD3 -0.04 0.21 0.15 -0.04 3.65 3.93 1x4xA2 PHE 89 H 0.08 0.09 0.14 -0.55 8.34 8.10 1x4xA2 PHE 89 HA -0.01 0.13 0.60 -0.75 4.62 4.59 1x4xA2 PHE 89 HB2 -0.01 -0.06 0.14 -0.04 3.15 3.18 1x4xA2 PHE 89 HB3 -0.01 0.11 -0.04 -0.04 3.06 3.08 1x4xA2 PHE 89 HD2 -0.02 -0.01 -0.16 -0.04 7.28 7.05 1x4xA2 PHE 89 HE2 -0.03 0.06 -0.10 -0.04 7.38 7.28 1x4xA2 PHE 89 HZ -0.02 -0.04 -0.11 -0.04 7.32 7.11 1x4xA2 SER 90 H 0.20 0.37 0.24 -0.55 8.46 8.72 1x4xA2 SER 90 HA 0.08 0.12 0.41 -0.75 4.49 4.34 1x4xA2 SER 90 HB2 0.09 -0.13 -0.18 -0.04 3.95 3.69 1x4xA2 SER 90 HB3 0.10 0.05 -0.09 -0.04 3.93 3.95 1x4xA2 GLU 91 H 0.06 0.15 0.15 -0.55 8.60 8.42 1x4xA2 GLU 91 HA 0.04 0.03 0.52 -0.75 4.29 4.13 1x4xA2 GLU 91 HB2 0.05 -0.02 0.22 -0.04 2.09 2.30 1x4xA2 GLU 91 HB3 0.04 0.07 0.03 -0.04 1.99 2.08 1x4xA2 GLU 91 HG2 0.03 0.01 0.07 -0.04 2.34 2.41 1x4xA2 GLU 91 HG3 0.04 -0.01 0.09 -0.04 2.34 2.42 1x4xA2 VAL 92 H 0.02 0.11 0.21 -0.55 8.24 8.03 1x4xA2 VAL 92 HA 0.02 0.11 0.35 -0.75 4.13 3.85 1x4xA2 VAL 92 HB 0.01 -0.05 0.12 -0.04 2.12 2.16 1x4xA2 VAL 92 HG13 0.07 -0.01 -0.16 -0.04 0.97 0.83 1x4xA2 VAL 92 HG23 -0.07 0.01 0.03 -0.04 0.95 0.88 1x4xA2 VAL 93 H 0.04 0.37 0.31 -0.55 8.24 8.41 1x4xA2 VAL 93 HA 0.04 0.12 0.98 -0.75 4.13 4.51 1x4xA2 VAL 93 HB 0.05 -0.07 0.25 -0.04 2.12 2.31 1x4xA2 VAL 93 HG13 0.04 0.02 -0.03 -0.04 0.97 0.96 1x4xA2 VAL 93 HG23 0.06 0.06 0.03 -0.04 0.95 1.07 1x4xA2 ALA 94 H 0.02 0.16 0.16 -0.55 8.40 8.19 1x4xA2 ALA 94 HA -0.33 0.25 0.69 -0.75 4.34 4.19 1x4xA2 ALA 94 HB3 -0.10 -0.01 0.09 -0.04 1.41 1.35 1x4xA2 CYS 95 H -0.36 0.46 0.34 -0.55 8.50 8.39 1x4xA2 CYS 95 HA -0.05 0.06 0.64 -0.75 4.58 4.48 1x4xA2 CYS 95 HB2 0.04 -0.02 -0.03 -0.04 2.97 2.92 1x4xA2 CYS 95 HB3 -0.02 0.13 -0.26 -0.04 2.97 2.78 1x4xA2 VAL 96 H -0.01 0.19 0.13 -0.55 8.24 8.00 1x4xA2 VAL 96 HA 0.01 0.36 1.06 -0.75 4.13 4.80 1x4xA2 VAL 96 HB -0.01 -0.02 0.08 -0.04 2.12 2.12 1x4xA2 VAL 96 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.75 1x4xA2 VAL 96 HG23 -0.07 -0.04 -0.16 -0.04 0.95 0.63 1x4xA2 THR 97 H 0.13 0.51 0.27 -0.55 8.28 8.65 1x4xA2 THR 97 HA 0.08 0.10 0.56 -0.75 4.39 4.37 1x4xA2 THR 97 HB 0.09 0.10 0.14 -0.04 4.32 4.61 1x4xA2 THR 97 HG23 0.19 -0.01 -0.06 -0.04 1.22 1.29 1x4xA2 PRO 98 HA 0.02 0.12 0.47 -0.51 4.44 4.54 1x4xA2 PRO 98 HB2 0.02 0.10 -0.04 -0.04 2.28 2.31 1x4xA2 PRO 98 HB3 0.02 0.04 0.09 -0.04 2.02 2.12 1x4xA2 PRO 98 HG2 0.02 -0.09 -0.11 -0.04 2.03 1.80 1x4xA2 PRO 98 HG3 0.02 0.04 -0.08 -0.04 2.03 1.97 1x4xA2 PRO 98 HD2 0.04 0.18 0.19 -0.04 3.68 4.05 1x4xA2 PRO 98 HD3 0.04 0.17 0.19 -0.04 3.65 4.00 1x4xA2 PRO 99 HA 0.02 0.03 0.39 -0.51 4.44 4.37 1x4xA2 PRO 99 HB2 0.01 0.05 -0.10 -0.04 2.28 2.20 1x4xA2 PRO 99 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 1x4xA2 PRO 99 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 1x4xA2 PRO 99 HG3 0.01 0.05 0.08 -0.04 2.03 2.12 1x4xA2 PRO 99 HD2 0.01 0.08 0.23 -0.04 3.68 3.97 1x4xA2 PRO 99 HD3 0.01 0.17 0.22 -0.04 3.65 4.02 1x4xA2 SER 100 H 0.02 0.16 0.12 -0.55 8.46 8.22 1x4xA2 SER 100 HA 0.01 0.12 0.78 -0.75 4.49 4.65 1x4xA2 SER 100 HB2 0.02 0.02 0.12 -0.04 3.95 4.07 1x4xA2 SER 100 HB3 0.01 0.02 0.18 -0.04 3.93 4.10 1x4xA2 SER 101 H 0.01 0.32 0.15 -0.55 8.46 8.39 1x4xA2 SER 101 HA 0.01 0.04 0.54 -0.75 4.49 4.33 1x4xA2 SER 101 HB2 0.01 0.07 -0.33 -0.04 3.95 3.66 1x4xA2 SER 101 HB3 0.01 -0.01 -0.15 -0.04 3.93 3.74 1x4xA2 GLY 102 H 0.00 0.14 0.13 -0.55 8.43 8.16 1x4xA2 GLY 102 HA2 0.00 0.18 0.83 -0.51 4.01 4.51 1x4xA2 GLY 102 HA3 0.00 -0.02 0.31 -0.51 4.01 3.79 1x4xA2 PRO 103 HA 0.00 0.10 0.41 -0.51 4.44 4.45 1x4xA2 PRO 103 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 1x4xA2 PRO 103 HB3 0.00 0.05 0.10 -0.04 2.02 2.12 1x4xA2 PRO 103 HG2 0.00 -0.10 0.16 -0.04 2.03 2.05 1x4xA2 PRO 103 HG3 0.00 0.07 0.11 -0.04 2.03 2.17 1x4xA2 PRO 103 HD2 0.00 0.05 0.26 -0.04 3.68 3.95 1x4xA2 PRO 103 HD3 0.00 0.22 0.25 -0.04 3.65 4.08 1x4xA2 SER 104 H 0.00 0.04 0.01 -0.55 8.46 7.96 1x4xA2 SER 104 HA 0.00 -0.00 0.31 -0.75 4.49 4.05 1x4xA2 SER 104 HB2 0.00 -0.02 -0.01 -0.04 3.95 3.88 1x4xA2 SER 104 HB3 0.00 0.00 0.10 -0.04 3.93 3.99 1x4xA2 SER 105 H 0.00 0.12 0.08 -0.55 8.46 8.11 1x4xA2 SER 105 HA 0.00 -0.02 0.50 -0.75 4.49 4.22 1x4xA2 SER 105 HB2 0.00 -0.06 0.03 -0.04 3.95 3.88 1x4xA2 SER 105 HB3 0.00 0.31 -0.05 -0.04 3.93 4.15 1x4xA2 GLY 106 H 0.00 0.15 0.03 -0.55 8.43 8.06 1x4xA2 GLY 106 HA2 0.00 0.06 0.18 -0.51 4.01 3.74 1x4xA2 GLY 106 HA3 0.00 0.27 0.77 -0.51 4.01 4.54