============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 29 1.040 13.008 1.871 -3.647 -99.200 -91.000 TRP6 29 1.020 12.506 2.507 -5.863 -99.200 -91.000 HIS 35 0.900 1.081 -4.125 -7.675 -99.200 -91.000 TYR 44 0.840 8.288 8.677 -0.864 -99.200 -91.000 TYR 48 0.840 7.435 3.721 6.419 -99.200 -91.000 PHE 57 1.000 -0.124 5.969 -7.407 -99.200 -91.000 TYR 65 0.840 -6.384 2.732 -12.625 -99.200 -91.000 PHE 75 1.000 4.973 -6.061 -4.320 -99.200 -91.000 HIS 78 0.900 13.822 -8.787 -4.228 -99.200 -91.000 TYR 84 0.840 -3.514 -12.618 -1.654 -99.200 -91.000 TYR 97 0.840 -23.393 10.884 -0.649 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4cA3 GLY 1 HA2 -0.00 -0.07 0.16 -0.51 4.01 3.60 1x4cA3 GLY 1 HA3 -0.00 -0.04 0.14 -0.51 4.01 3.60 1x4cA3 SER 2 H -0.00 -0.03 0.07 -0.55 8.46 7.95 1x4cA3 SER 2 HA -0.00 0.14 0.65 -0.75 4.49 4.53 1x4cA3 SER 2 HB2 -0.00 -0.10 -0.13 -0.04 3.95 3.68 1x4cA3 SER 2 HB3 -0.00 0.11 0.00 -0.04 3.93 4.01 1x4cA3 SER 3 H -0.00 -0.00 0.15 -0.55 8.46 8.06 1x4cA3 SER 3 HA -0.00 0.02 0.39 -0.75 4.49 4.14 1x4cA3 SER 3 HB2 -0.00 0.02 -0.47 -0.04 3.95 3.45 1x4cA3 SER 3 HB3 -0.00 0.04 0.09 -0.04 3.93 4.02 1x4cA3 GLY 4 H -0.00 0.10 0.13 -0.55 8.43 8.11 1x4cA3 GLY 4 HA2 -0.00 0.02 0.38 -0.51 4.01 3.90 1x4cA3 GLY 4 HA3 -0.00 0.17 0.61 -0.51 4.01 4.27 1x4cA3 SER 5 H -0.00 0.29 0.22 -0.55 8.46 8.43 1x4cA3 SER 5 HA 0.00 0.12 0.46 -0.75 4.49 4.32 1x4cA3 SER 5 HB2 0.00 0.08 -0.28 -0.04 3.95 3.70 1x4cA3 SER 5 HB3 0.00 -0.02 -0.11 -0.04 3.93 3.75 1x4cA3 SER 6 H 0.00 0.27 0.15 -0.55 8.46 8.33 1x4cA3 SER 6 HA 0.00 0.07 0.66 -0.75 4.49 4.47 1x4cA3 SER 6 HB2 0.00 -0.05 -0.21 -0.04 3.95 3.65 1x4cA3 SER 6 HB3 0.00 0.05 -0.04 -0.04 3.93 3.91 1x4cA3 GLY 7 H 0.00 0.26 0.19 -0.55 8.43 8.34 1x4cA3 GLY 7 HA2 0.00 0.10 0.26 -0.51 4.01 3.86 1x4cA3 GLY 7 HA3 0.00 0.07 0.41 -0.51 4.01 3.99 1x4cA3 GLY 8 H 0.00 0.17 0.02 -0.55 8.43 8.08 1x4cA3 GLY 8 HA2 0.00 -0.02 0.33 -0.51 4.01 3.81 1x4cA3 GLY 8 HA3 0.00 0.22 0.98 -0.51 4.01 4.70 1x4cA3 PRO 9 HA 0.00 0.07 0.47 -0.51 4.44 4.47 1x4cA3 PRO 9 HB2 0.01 0.19 0.01 -0.04 2.28 2.45 1x4cA3 PRO 9 HB3 0.00 -0.03 0.12 -0.04 2.02 2.07 1x4cA3 PRO 9 HG2 0.01 0.03 -0.05 -0.04 2.03 1.97 1x4cA3 PRO 9 HG3 0.00 0.00 0.05 -0.04 2.03 2.05 1x4cA3 PRO 9 HD2 0.00 0.19 -0.17 -0.04 3.68 3.66 1x4cA3 PRO 9 HD3 0.00 0.09 0.17 -0.04 3.65 3.88 1x4cA3 PRO 10 HA 0.01 0.06 0.43 -0.51 4.44 4.44 1x4cA3 PRO 10 HB2 0.02 0.03 -0.03 -0.04 2.28 2.26 1x4cA3 PRO 10 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 1x4cA3 PRO 10 HG2 0.01 -0.01 0.14 -0.04 2.03 2.13 1x4cA3 PRO 10 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1x4cA3 PRO 10 HD2 0.01 0.10 0.26 -0.04 3.68 4.00 1x4cA3 PRO 10 HD3 0.01 0.17 0.23 -0.04 3.65 4.02 1x4cA3 SER 11 H 0.01 0.09 -0.00 -0.55 8.46 8.02 1x4cA3 SER 11 HA 0.02 0.21 0.91 -0.75 4.49 4.88 1x4cA3 SER 11 HB2 0.02 -0.07 -0.01 -0.04 3.95 3.85 1x4cA3 SER 11 HB3 0.02 -0.01 0.04 -0.04 3.93 3.93 1x4cA3 ARG 12 H 0.02 0.21 0.09 -0.55 8.46 8.22 1x4cA3 ARG 12 HA 0.01 0.18 0.81 -0.75 4.34 4.59 1x4cA3 ARG 12 HB2 0.02 0.05 -0.01 -0.04 1.90 1.91 1x4cA3 ARG 12 HB3 0.01 0.01 0.05 -0.04 1.80 1.83 1x4cA3 ARG 12 HG2 0.01 -0.06 0.08 -0.04 1.67 1.66 1x4cA3 ARG 12 HG3 0.01 0.07 -0.08 -0.04 1.67 1.64 1x4cA3 ARG 12 HD2 0.01 0.02 -0.12 -0.04 3.22 3.09 1x4cA3 ARG 12 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12 1x4cA3 ARG 13 H 0.01 0.07 0.08 -0.55 8.46 8.07 1x4cA3 ARG 13 HA 0.00 -0.04 0.36 -0.75 4.34 3.91 1x4cA3 ARG 13 HB2 0.01 -0.01 0.04 -0.04 1.90 1.90 1x4cA3 ARG 13 HB3 0.00 -0.00 0.06 -0.04 1.80 1.81 1x4cA3 ARG 13 HG2 0.01 -0.01 0.08 -0.04 1.67 1.71 1x4cA3 ARG 13 HG3 0.00 0.02 0.02 -0.04 1.67 1.67 1x4cA3 ARG 13 HD2 0.00 0.01 0.08 -0.04 3.22 3.27 1x4cA3 ARG 13 HD3 0.00 0.01 0.08 -0.04 3.22 3.27 1x4cA3 SER 14 H 0.01 0.02 0.17 -0.55 8.46 8.11 1x4cA3 SER 14 HA 0.01 -0.00 0.34 -0.75 4.49 4.08 1x4cA3 SER 14 HB2 0.03 0.04 0.26 -0.04 3.95 4.23 1x4cA3 SER 14 HB3 0.02 -0.08 0.11 -0.04 3.93 3.93 1x4cA3 GLU 15 H 0.03 0.05 0.12 -0.55 8.60 8.25 1x4cA3 GLU 15 HA 0.04 0.24 0.61 -0.75 4.29 4.42 1x4cA3 GLU 15 HB2 0.03 -0.04 0.03 -0.04 2.09 2.08 1x4cA3 GLU 15 HB3 0.03 -0.01 0.20 -0.04 1.99 2.18 1x4cA3 GLU 15 HG2 0.02 0.25 -0.04 -0.04 2.34 2.53 1x4cA3 GLU 15 HG3 0.02 -0.14 -0.54 -0.04 2.34 1.64 1x4cA3 ASN 16 H 0.06 0.07 0.12 -0.55 8.53 8.23 1x4cA3 ASN 16 HA 0.12 0.11 0.45 -0.75 4.76 4.68 1x4cA3 ASN 16 HB2 0.13 0.06 0.18 -0.04 2.88 3.21 1x4cA3 ASN 16 HB3 0.11 0.02 0.10 -0.04 2.79 2.98 1x4cA3 ASN 16 HD21 0.06 0.16 -0.25 -0.04 7.03 6.95 1x4cA3 ASN 16 HD22 0.04 -0.01 -0.15 -0.04 7.74 7.57 1x4cA3 ARG 17 H 0.07 0.19 0.14 -0.55 8.46 8.31 1x4cA3 ARG 17 HA 0.05 0.21 1.11 -0.75 4.34 4.96 1x4cA3 ARG 17 HB2 0.05 -0.07 -0.04 -0.04 1.90 1.81 1x4cA3 ARG 17 HB3 0.05 0.11 0.11 -0.04 1.80 2.03 1x4cA3 ARG 17 HG2 0.06 0.06 -0.26 -0.04 1.67 1.49 1x4cA3 ARG 17 HG3 0.09 -0.04 -0.11 -0.04 1.67 1.58 1x4cA3 ARG 17 HD2 0.05 0.06 -0.09 -0.04 3.22 3.20 1x4cA3 ARG 17 HD3 0.08 -0.02 -0.11 -0.04 3.22 3.13 1x4cA3 VAL 18 H 0.03 0.70 0.41 -0.55 8.24 8.82 1x4cA3 VAL 18 HA 0.07 0.04 1.17 -0.75 4.13 4.66 1x4cA3 VAL 18 HB 0.11 0.07 0.03 -0.04 2.12 2.29 1x4cA3 VAL 18 HG13 0.18 -0.02 -0.35 -0.04 0.97 0.74 1x4cA3 VAL 18 HG23 0.15 -0.00 0.05 -0.04 0.95 1.10 1x4cA3 VAL 19 H 0.05 0.63 0.40 -0.55 8.24 8.77 1x4cA3 VAL 19 HA 0.03 0.10 1.03 -0.75 4.13 4.54 1x4cA3 VAL 19 HB 0.02 0.02 0.06 -0.04 2.12 2.18 1x4cA3 VAL 19 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.91 1x4cA3 VAL 19 HG23 0.03 -0.03 -0.09 -0.04 0.95 0.82 1x4cA3 VAL 20 H 0.02 0.34 0.42 -0.55 8.24 8.47 1x4cA3 VAL 20 HA 0.00 0.48 1.14 -0.75 4.13 5.00 1x4cA3 VAL 20 HB -0.04 -0.12 0.07 -0.04 2.12 1.98 1x4cA3 VAL 20 HG13 -0.09 0.00 -0.11 -0.04 0.97 0.73 1x4cA3 VAL 20 HG23 -0.02 -0.03 -0.41 -0.04 0.95 0.45 1x4cA3 SER 21 H -0.01 0.42 0.37 -0.55 8.46 8.69 1x4cA3 SER 21 HA -0.01 0.18 1.03 -0.75 4.49 4.92 1x4cA3 SER 21 HB2 -0.00 -0.00 0.16 -0.04 3.95 4.06 1x4cA3 SER 21 HB3 -0.01 0.01 -0.11 -0.04 3.93 3.78 1x4cA3 GLY 22 H -0.01 0.25 0.30 -0.55 8.43 8.42 1x4cA3 GLY 22 HA2 0.01 0.00 0.37 -0.51 4.01 3.88 1x4cA3 GLY 22 HA3 0.02 0.20 0.63 -0.51 4.01 4.35 1x4cA3 LEU 23 H -0.03 0.59 0.03 -0.55 8.37 8.42 1x4cA3 LEU 23 HA -0.09 0.15 0.45 -0.75 4.35 4.09 1x4cA3 LEU 23 HB2 -0.05 -0.06 -0.53 -0.04 1.64 0.95 1x4cA3 LEU 23 HB3 -0.08 0.07 -0.24 -0.04 1.64 1.35 1x4cA3 LEU 23 HG -0.21 0.05 -0.38 -0.04 1.64 1.06 1x4cA3 LEU 23 HD13 -0.10 -0.05 -0.49 -0.04 0.93 0.25 1x4cA3 LEU 23 HD23 -0.57 -0.01 -0.22 -0.04 0.89 0.04 1x4cA3 PRO 24 HA 0.00 0.16 0.34 -0.51 4.44 4.44 1x4cA3 PRO 24 HB2 0.01 -0.20 -0.02 -0.04 2.28 2.03 1x4cA3 PRO 24 HB3 0.02 0.12 -0.04 -0.04 2.02 2.08 1x4cA3 PRO 24 HG2 0.15 -0.19 -0.07 -0.04 2.03 1.88 1x4cA3 PRO 24 HG3 0.22 0.12 -0.14 -0.04 2.03 2.19 1x4cA3 PRO 24 HD2 -0.05 0.03 0.04 -0.04 3.68 3.66 1x4cA3 PRO 24 HD3 0.10 0.30 0.06 -0.04 3.65 4.07 1x4cA3 PRO 25 HA 0.02 0.14 0.42 -0.51 4.44 4.50 1x4cA3 PRO 25 HB2 0.01 0.05 -0.02 -0.04 2.28 2.28 1x4cA3 PRO 25 HB3 0.01 0.07 0.08 -0.04 2.02 2.15 1x4cA3 PRO 25 HG2 -0.01 -0.09 0.13 -0.04 2.03 2.01 1x4cA3 PRO 25 HG3 -0.00 0.11 0.08 -0.04 2.03 2.17 1x4cA3 PRO 25 HD2 -0.01 0.05 0.19 -0.04 3.68 3.87 1x4cA3 PRO 25 HD3 -0.00 0.23 0.16 -0.04 3.65 3.99 1x4cA3 SER 26 H -0.01 0.09 -0.02 -0.55 8.46 7.97 1x4cA3 SER 26 HA 0.06 0.16 0.45 -0.75 4.49 4.41 1x4cA3 SER 26 HB2 -0.07 -0.00 0.09 -0.04 3.95 3.93 1x4cA3 SER 26 HB3 -0.24 -0.13 -0.08 -0.04 3.93 3.43 1x4cA3 GLY 27 H 0.03 -0.05 -0.51 -0.55 8.43 7.35 1x4cA3 GLY 27 HA2 0.14 -0.17 0.27 -0.51 4.01 3.75 1x4cA3 GLY 27 HA3 0.11 0.12 0.10 -0.51 4.01 3.83 1x4cA3 SER 28 H 0.13 0.05 0.19 -0.55 8.46 8.28 1x4cA3 SER 28 HA 0.03 0.29 0.78 -0.75 4.49 4.84 1x4cA3 SER 28 HB2 0.02 0.29 -0.06 -0.04 3.95 4.16 1x4cA3 SER 28 HB3 -0.07 -0.10 0.07 -0.04 3.93 3.78 1x4cA3 TRP 29 H 0.15 0.28 0.12 -0.55 7.97 7.98 1x4cA3 TRP 29 HA -0.09 0.06 0.24 -0.75 4.62 4.08 1x4cA3 TRP 29 HB2 -0.14 0.01 -0.32 -0.04 3.23 2.73 1x4cA3 TRP 29 HB3 -0.10 -0.01 0.12 -0.04 3.23 3.20 1x4cA3 TRP 29 HD1 -0.04 0.04 0.08 -0.04 7.22 7.25 1x4cA3 TRP 29 HE1 -0.02 0.05 0.02 -0.04 10.20 10.21 1x4cA3 TRP 29 HE3 -0.06 -0.15 -0.42 -0.04 7.59 6.92 1x4cA3 TRP 29 HZ2 -0.01 0.04 -0.01 -0.04 7.44 7.42 1x4cA3 TRP 29 HZ3 -0.01 0.00 -0.10 -0.04 7.13 6.98 1x4cA3 TRP 29 HH2 0.00 0.04 -0.04 -0.04 7.19 7.16 1x4cA3 GLN 30 H -1.49 0.10 -0.30 -0.55 8.47 6.23 1x4cA3 GLN 30 HA -2.38 0.08 0.31 -0.75 4.36 1.62 1x4cA3 GLN 30 HB2 -1.00 -0.05 0.05 -0.04 2.15 1.11 1x4cA3 GLN 30 HB3 -0.56 0.06 -0.10 -0.04 2.02 1.39 1x4cA3 GLN 30 HG2 -0.64 0.04 0.02 -0.04 2.40 1.78 1x4cA3 GLN 30 HG3 -1.58 -0.01 0.03 -0.04 2.39 0.79 1x4cA3 GLN 30 HE21 -0.11 -0.02 0.01 -0.04 6.97 6.80 1x4cA3 GLN 30 HE22 -0.09 0.03 0.00 -0.04 7.69 7.60 1x4cA3 ASP 31 H -0.20 0.21 -0.27 -0.55 8.40 7.59 1x4cA3 ASP 31 HA 0.01 0.14 0.51 -0.75 4.63 4.54 1x4cA3 ASP 31 HB2 0.27 -0.10 0.18 -0.04 2.71 3.02 1x4cA3 ASP 31 HB3 0.21 0.23 0.03 -0.04 2.70 3.13 1x4cA3 LEU 32 H 0.08 0.48 -0.05 -0.55 8.37 8.32 1x4cA3 LEU 32 HA 0.00 0.09 0.26 -0.75 4.35 3.95 1x4cA3 LEU 32 HB2 -0.22 -0.01 -0.14 -0.04 1.64 1.24 1x4cA3 LEU 32 HB3 0.04 -0.05 0.05 -0.04 1.64 1.64 1x4cA3 LEU 32 HG -0.02 0.00 -0.36 -0.04 1.64 1.21 1x4cA3 LEU 32 HD13 -0.29 0.01 -0.17 -0.04 0.93 0.45 1x4cA3 LEU 32 HD23 -0.09 -0.00 -0.26 -0.04 0.89 0.49 1x4cA3 LYS 33 H 0.20 0.64 -0.04 -0.55 8.42 8.67 1x4cA3 LYS 33 HA 0.13 0.01 0.32 -0.75 4.32 4.03 1x4cA3 LYS 33 HB2 0.32 -0.06 0.03 -0.04 1.87 2.12 1x4cA3 LYS 33 HB3 0.43 0.14 0.03 -0.04 1.79 2.35 1x4cA3 LYS 33 HG2 0.18 -0.06 -0.25 -0.04 1.46 1.29 1x4cA3 LYS 33 HG3 0.20 -0.05 -0.12 -0.04 1.46 1.45 1x4cA3 LYS 33 HD2 0.46 -0.02 -0.10 -0.04 1.69 1.99 1x4cA3 LYS 33 HD3 0.30 0.10 -0.10 -0.04 1.68 1.95 1x4cA3 LYS 33 HE2 0.13 0.04 -0.22 -0.04 2.99 2.91 1x4cA3 LYS 33 HE3 0.15 -0.07 -0.15 -0.04 2.99 2.87 1x4cA3 ASP 34 H 0.12 0.33 -0.44 -0.55 8.40 7.86 1x4cA3 ASP 34 HA 0.10 -0.04 0.35 -0.75 4.63 4.29 1x4cA3 ASP 34 HB2 0.02 0.22 0.22 -0.04 2.71 3.13 1x4cA3 ASP 34 HB3 0.08 0.12 0.04 -0.04 2.70 2.90 1x4cA3 HIS 35 H 0.30 0.46 -0.60 -0.55 8.41 8.02 1x4cA3 HIS 35 HA 0.12 0.10 0.72 -0.75 4.63 4.82 1x4cA3 HIS 35 HB2 0.30 0.00 0.07 -0.04 3.26 3.59 1x4cA3 HIS 35 HB3 0.35 0.15 0.13 -0.04 3.20 3.78 1x4cA3 HIS 35 HD2 0.08 -0.05 0.08 -0.04 6.97 7.03 1x4cA3 HIS 35 HE1 0.12 -0.00 -0.13 -0.04 7.75 7.70 1x4cA3 MET 36 H 0.25 0.36 -0.01 -0.55 8.47 8.52 1x4cA3 MET 36 HA 0.32 0.14 0.61 -0.75 4.52 4.83 1x4cA3 MET 36 HB2 0.16 0.00 0.02 -0.04 2.15 2.29 1x4cA3 MET 36 HB3 0.40 -0.04 0.00 -0.04 2.03 2.35 1x4cA3 MET 36 HG2 0.16 0.18 -0.21 -0.04 2.63 2.71 1x4cA3 MET 36 HG3 0.05 -0.07 -0.15 -0.04 2.56 2.35 1x4cA3 MET 36 HE3 0.33 0.00 -0.06 -0.04 2.10 2.33 1x4cA3 ARG 37 H 0.17 0.52 -0.18 -0.55 8.46 8.42 1x4cA3 ARG 37 HA 0.19 -0.04 0.17 -0.75 4.34 3.90 1x4cA3 ARG 37 HB2 0.09 0.21 -0.00 -0.04 1.90 2.16 1x4cA3 ARG 37 HB3 0.08 -0.04 -0.07 -0.04 1.80 1.73 1x4cA3 ARG 37 HG2 0.13 -0.11 -0.08 -0.04 1.67 1.56 1x4cA3 ARG 37 HG3 0.12 0.08 -0.13 -0.04 1.67 1.70 1x4cA3 ARG 37 HD2 0.10 -0.04 -0.04 -0.04 3.22 3.20 1x4cA3 ARG 37 HD3 0.07 0.07 -0.01 -0.04 3.22 3.30 1x4cA3 GLU 38 H 0.08 0.21 -0.70 -0.55 8.60 7.65 1x4cA3 GLU 38 HA 0.04 -0.00 0.25 -0.75 4.29 3.83 1x4cA3 GLU 38 HB2 0.01 0.16 0.01 -0.04 2.09 2.23 1x4cA3 GLU 38 HB3 0.10 0.01 -0.11 -0.04 1.99 1.95 1x4cA3 GLU 38 HG2 -0.01 -0.00 -0.00 -0.04 2.34 2.28 1x4cA3 GLU 38 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 1x4cA3 ALA 39 H 0.15 0.50 -0.39 -0.55 8.40 8.10 1x4cA3 ALA 39 HA 0.18 -0.01 0.38 -0.75 4.34 4.13 1x4cA3 ALA 39 HB3 -0.36 0.04 0.05 -0.04 1.41 1.10 1x4cA3 GLY 40 H 0.09 0.26 -0.27 -0.55 8.43 7.97 1x4cA3 GLY 40 HA2 0.01 -0.03 0.32 -0.51 4.01 3.80 1x4cA3 GLY 40 HA3 -0.03 0.09 0.86 -0.51 4.01 4.42 1x4cA3 ASP 41 H 0.08 0.19 0.14 -0.55 8.40 8.26 1x4cA3 ASP 41 HA 0.09 -0.01 0.41 -0.75 4.63 4.37 1x4cA3 ASP 41 HB2 0.06 0.01 -0.44 -0.04 2.71 2.30 1x4cA3 ASP 41 HB3 0.08 -0.00 0.01 -0.04 2.70 2.75 1x4cA3 VAL 42 H 0.09 0.17 0.19 -0.55 8.24 8.14 1x4cA3 VAL 42 HA 0.09 0.22 0.98 -0.75 4.13 4.67 1x4cA3 VAL 42 HB 0.08 -0.01 -0.00 -0.04 2.12 2.15 1x4cA3 VAL 42 HG13 -0.03 -0.03 -0.14 -0.04 0.97 0.73 1x4cA3 VAL 42 HG23 0.10 0.06 -0.25 -0.04 0.95 0.82 1x4cA3 CYS 43 H -0.02 0.58 0.45 -0.55 8.50 8.96 1x4cA3 CYS 43 HA 0.03 0.20 0.98 -0.75 4.58 5.04 1x4cA3 CYS 43 HB2 0.04 -0.05 -0.03 -0.04 2.97 2.89 1x4cA3 CYS 43 HB3 0.04 0.13 -0.21 -0.04 2.97 2.89 1x4cA3 TYR 44 H -0.03 0.20 0.34 -0.55 8.29 8.26 1x4cA3 TYR 44 HA -0.17 0.14 0.61 -0.75 4.56 4.38 1x4cA3 TYR 44 HB2 -0.10 0.18 -0.07 -0.04 3.06 3.03 1x4cA3 TYR 44 HB3 -0.10 -0.11 0.00 -0.04 2.98 2.72 1x4cA3 TYR 44 HD2 -0.14 -0.02 -0.05 -0.04 7.15 6.90 1x4cA3 TYR 44 HE2 -0.13 0.02 -0.11 -0.04 6.85 6.59 1x4cA3 ALA 45 H -0.53 0.27 0.14 -0.55 8.40 7.73 1x4cA3 ALA 45 HA -0.49 0.24 0.91 -0.75 4.34 4.25 1x4cA3 ALA 45 HB3 -0.08 -0.02 -0.05 -0.04 1.41 1.22 1x4cA3 ASP 46 H -0.41 0.57 0.29 -0.55 8.40 8.30 1x4cA3 ASP 46 HA -0.17 0.02 0.66 -0.75 4.63 4.38 1x4cA3 ASP 46 HB2 -0.43 0.03 -0.29 -0.04 2.71 1.98 1x4cA3 ASP 46 HB3 -0.26 -0.02 -0.01 -0.04 2.70 2.36 1x4cA3 VAL 47 H -0.07 0.18 0.24 -0.55 8.24 8.05 1x4cA3 VAL 47 HA -0.05 0.12 1.21 -0.75 4.13 4.65 1x4cA3 VAL 47 HB 0.00 0.28 0.06 -0.04 2.12 2.43 1x4cA3 VAL 47 HG13 -0.01 -0.04 -0.29 -0.04 0.97 0.59 1x4cA3 VAL 47 HG23 0.05 -0.04 0.04 -0.04 0.95 0.96 1x4cA3 TYR 48 H 0.21 0.59 0.22 -0.55 8.29 8.76 1x4cA3 TYR 48 HA 0.02 0.17 0.81 -0.75 4.56 4.81 1x4cA3 TYR 48 HB2 0.00 -0.04 -0.02 -0.04 3.06 2.96 1x4cA3 TYR 48 HB3 0.01 0.02 0.02 -0.04 2.98 2.99 1x4cA3 TYR 48 HD2 0.00 0.00 -0.16 -0.04 7.15 6.96 1x4cA3 TYR 48 HE2 0.02 0.00 -0.09 -0.04 6.85 6.74 1x4cA3 ARG 49 H 0.13 0.18 0.11 -0.55 8.46 8.33 1x4cA3 ARG 49 HA 0.06 0.17 0.55 -0.75 4.34 4.37 1x4cA3 ARG 49 HB2 0.06 -0.02 0.20 -0.04 1.90 2.11 1x4cA3 ARG 49 HB3 0.04 0.04 0.27 -0.04 1.80 2.11 1x4cA3 ARG 49 HG2 0.04 0.07 0.06 -0.04 1.67 1.79 1x4cA3 ARG 49 HG3 0.04 -0.02 0.06 -0.04 1.67 1.71 1x4cA3 ARG 49 HD2 0.03 0.00 0.08 -0.04 3.22 3.29 1x4cA3 ARG 49 HD3 0.03 0.02 0.04 -0.04 3.22 3.27 1x4cA3 ASP 50 H 0.08 0.45 -0.47 -0.55 8.40 7.91 1x4cA3 ASP 50 HA 0.03 0.19 0.58 -0.75 4.63 4.67 1x4cA3 ASP 50 HB2 0.04 -0.08 -0.34 -0.04 2.71 2.29 1x4cA3 ASP 50 HB3 0.01 -0.01 0.00 -0.04 2.70 2.66 1x4cA3 GLY 51 H 0.04 0.18 0.13 -0.55 8.43 8.24 1x4cA3 GLY 51 HA2 0.01 0.21 0.26 -0.51 4.01 3.98 1x4cA3 GLY 51 HA3 0.01 0.11 0.52 -0.51 4.01 4.14 1x4cA3 THR 52 H 0.07 0.09 -0.04 -0.55 8.28 7.84 1x4cA3 THR 52 HA 0.01 0.25 0.91 -0.75 4.39 4.81 1x4cA3 THR 52 HB 0.02 0.02 0.14 -0.04 4.32 4.47 1x4cA3 THR 52 HG23 -0.02 0.05 -0.04 -0.04 1.22 1.16 1x4cA3 GLY 53 H 0.06 0.65 0.34 -0.55 8.43 8.94 1x4cA3 GLY 53 HA2 0.18 -0.04 0.68 -0.51 4.01 4.31 1x4cA3 GLY 53 HA3 0.01 0.03 0.42 -0.51 4.01 3.96 1x4cA3 VAL 54 H 0.00 0.50 0.37 -0.55 8.24 8.56 1x4cA3 VAL 54 HA 0.02 0.25 1.17 -0.75 4.13 4.81 1x4cA3 VAL 54 HB 0.09 0.07 0.06 -0.04 2.12 2.30 1x4cA3 VAL 54 HG13 0.18 -0.00 -0.11 -0.04 0.97 0.99 1x4cA3 VAL 54 HG23 0.15 -0.03 -0.03 -0.04 0.95 1.00 1x4cA3 VAL 55 H -0.06 0.67 0.33 -0.55 8.24 8.64 1x4cA3 VAL 55 HA -0.30 0.19 0.87 -0.75 4.13 4.14 1x4cA3 VAL 55 HB -0.26 0.02 -0.01 -0.04 2.12 1.83 1x4cA3 VAL 55 HG13 -0.50 0.00 -0.01 -0.04 0.97 0.42 1x4cA3 VAL 55 HG23 -0.12 -0.04 -0.39 -0.04 0.95 0.36 1x4cA3 GLU 56 H -0.16 0.45 0.30 -0.55 8.60 8.65 1x4cA3 GLU 56 HA -0.07 0.33 1.23 -0.75 4.29 5.03 1x4cA3 GLU 56 HB2 0.17 -0.05 -0.04 -0.04 2.09 2.14 1x4cA3 GLU 56 HB3 0.06 -0.10 -0.04 -0.04 1.99 1.87 1x4cA3 GLU 56 HG2 0.05 0.11 -0.22 -0.04 2.34 2.23 1x4cA3 GLU 56 HG3 0.05 -0.06 -0.24 -0.04 2.34 2.06 1x4cA3 PHE 57 H 0.07 0.56 0.24 -0.55 8.34 8.67 1x4cA3 PHE 57 HA 0.05 0.07 0.79 -0.75 4.62 4.78 1x4cA3 PHE 57 HB2 0.05 -0.05 0.09 -0.04 3.15 3.21 1x4cA3 PHE 57 HB3 0.05 0.11 -0.03 -0.04 3.06 3.14 1x4cA3 PHE 57 HD2 0.06 0.13 -0.05 -0.04 7.28 7.38 1x4cA3 PHE 57 HE2 0.07 0.09 -0.10 -0.04 7.38 7.40 1x4cA3 PHE 57 HZ 0.09 0.01 -0.03 -0.04 7.32 7.35 1x4cA3 VAL 58 H 0.14 0.17 -0.03 -0.55 8.24 7.97 1x4cA3 VAL 58 HA 0.07 0.02 0.24 -0.75 4.13 3.70 1x4cA3 VAL 58 HB 0.06 0.03 -0.04 -0.04 2.12 2.13 1x4cA3 VAL 58 HG13 0.09 -0.03 -0.15 -0.04 0.97 0.84 1x4cA3 VAL 58 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.83 1x4cA3 ARG 59 H 0.14 0.15 -0.54 -0.55 8.46 7.66 1x4cA3 ARG 59 HA 0.05 0.17 0.97 -0.75 4.34 4.78 1x4cA3 ARG 59 HB2 0.04 0.11 0.09 -0.04 1.90 2.10 1x4cA3 ARG 59 HB3 0.02 -0.08 0.01 -0.04 1.80 1.72 1x4cA3 ARG 59 HG2 0.02 0.01 -0.04 -0.04 1.67 1.62 1x4cA3 ARG 59 HG3 0.04 -0.01 -0.37 -0.04 1.67 1.29 1x4cA3 ARG 59 HD2 0.03 -0.01 -0.09 -0.04 3.22 3.11 1x4cA3 ARG 59 HD3 0.04 0.14 -0.06 -0.04 3.22 3.31 1x4cA3 LYS 60 H 0.05 0.25 0.16 -0.55 8.42 8.33 1x4cA3 LYS 60 HA 0.09 0.09 0.50 -0.75 4.32 4.24 1x4cA3 LYS 60 HB2 0.05 0.12 0.24 -0.04 1.87 2.24 1x4cA3 LYS 60 HB3 0.03 -0.07 0.16 -0.04 1.79 1.88 1x4cA3 LYS 60 HG2 0.05 -0.14 -0.02 -0.04 1.46 1.30 1x4cA3 LYS 60 HG3 0.06 0.30 0.19 -0.04 1.46 1.97 1x4cA3 LYS 60 HD2 0.03 -0.03 0.06 -0.04 1.69 1.71 1x4cA3 LYS 60 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 1x4cA3 LYS 60 HE2 0.04 -0.02 0.02 -0.04 2.99 3.00 1x4cA3 LYS 60 HE3 0.03 0.03 0.10 -0.04 2.99 3.11 1x4cA3 GLU 61 H 0.02 0.12 -0.12 -0.55 8.60 8.07 1x4cA3 GLU 61 HA 0.01 0.05 0.33 -0.75 4.29 3.93 1x4cA3 GLU 61 HB2 -0.00 -0.02 0.10 -0.04 2.09 2.12 1x4cA3 GLU 61 HB3 -0.02 0.06 -0.04 -0.04 1.99 1.94 1x4cA3 GLU 61 HG2 -0.01 0.00 0.10 -0.04 2.34 2.39 1x4cA3 GLU 61 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.33 1x4cA3 ASP 62 H -0.02 0.27 -0.67 -0.55 8.40 7.44 1x4cA3 ASP 62 HA -0.12 0.16 0.59 -0.75 4.63 4.50 1x4cA3 ASP 62 HB2 -0.08 0.07 0.03 -0.04 2.71 2.69 1x4cA3 ASP 62 HB3 -0.23 -0.04 -0.33 -0.04 2.70 2.06 1x4cA3 MET 63 H -0.04 0.40 0.03 -0.55 8.47 8.31 1x4cA3 MET 63 HA -0.37 0.03 0.44 -0.75 4.52 3.87 1x4cA3 MET 63 HB2 0.28 0.00 0.15 -0.04 2.15 2.54 1x4cA3 MET 63 HB3 0.09 0.08 0.25 -0.04 2.03 2.41 1x4cA3 MET 63 HG2 0.17 -0.02 -0.28 -0.04 2.63 2.45 1x4cA3 MET 63 HG3 0.37 -0.03 -0.21 -0.04 2.56 2.66 1x4cA3 MET 63 HE3 0.06 0.03 -0.11 -0.04 2.10 2.04 1x4cA3 THR 64 H 0.02 0.46 0.01 -0.55 8.28 8.22 1x4cA3 THR 64 HA 0.02 0.02 0.31 -0.75 4.39 3.99 1x4cA3 THR 64 HB 0.03 0.08 0.01 -0.04 4.32 4.39 1x4cA3 THR 64 HG23 0.02 0.00 -0.03 -0.04 1.22 1.17 1x4cA3 TYR 65 H 0.05 0.20 -0.76 -0.55 8.29 7.22 1x4cA3 TYR 65 HA -0.05 0.06 0.51 -0.75 4.56 4.32 1x4cA3 TYR 65 HB2 -0.07 0.01 0.13 -0.04 3.06 3.09 1x4cA3 TYR 65 HB3 -0.14 0.17 0.20 -0.04 2.98 3.17 1x4cA3 TYR 65 HD2 -0.10 0.03 -0.02 -0.04 7.15 7.02 1x4cA3 TYR 65 HE2 -0.04 -0.01 -0.12 -0.04 6.85 6.64 1x4cA3 ALA 66 H -0.11 0.49 -0.08 -0.55 8.40 8.15 1x4cA3 ALA 66 HA -0.16 -0.05 0.47 -0.75 4.34 3.85 1x4cA3 ALA 66 HB3 -0.14 0.04 0.14 -0.04 1.41 1.40 1x4cA3 VAL 67 H -0.03 0.41 -0.26 -0.55 8.24 7.81 1x4cA3 VAL 67 HA 0.01 0.11 0.19 -0.75 4.13 3.68 1x4cA3 VAL 67 HB 0.01 0.02 0.01 -0.04 2.12 2.12 1x4cA3 VAL 67 HG13 0.06 -0.06 -0.21 -0.04 0.97 0.72 1x4cA3 VAL 67 HG23 0.00 0.02 -0.06 -0.04 0.95 0.87 1x4cA3 ARG 68 H -0.14 0.11 -0.80 -0.55 8.46 7.08 1x4cA3 ARG 68 HA -0.07 0.10 0.65 -0.75 4.34 4.27 1x4cA3 ARG 68 HB2 -0.19 0.07 0.23 -0.04 1.90 1.97 1x4cA3 ARG 68 HB3 -0.10 -0.06 0.01 -0.04 1.80 1.61 1x4cA3 ARG 68 HG2 -0.03 -0.05 0.00 -0.04 1.67 1.55 1x4cA3 ARG 68 HG3 -0.04 0.22 0.04 -0.04 1.67 1.86 1x4cA3 ARG 68 HD2 0.01 -0.01 -0.09 -0.04 3.22 3.10 1x4cA3 ARG 68 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 1x4cA3 LYS 69 H -0.43 0.63 0.13 -0.55 8.42 8.20 1x4cA3 LYS 69 HA -0.15 0.15 0.80 -0.75 4.32 4.36 1x4cA3 LYS 69 HB2 -0.89 0.04 0.12 -0.04 1.87 1.10 1x4cA3 LYS 69 HB3 -0.22 -0.04 -0.00 -0.04 1.79 1.49 1x4cA3 LYS 69 HG2 -0.24 -0.01 -0.11 -0.04 1.46 1.06 1x4cA3 LYS 69 HG3 -0.65 -0.00 0.02 -0.04 1.46 0.78 1x4cA3 LYS 69 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1x4cA3 LYS 69 HD3 -0.05 0.01 0.02 -0.04 1.68 1.62 1x4cA3 LYS 69 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 1x4cA3 LYS 69 HE3 0.15 -0.01 -0.01 -0.04 2.99 3.09 1x4cA3 LEU 70 H -0.23 0.12 0.16 -0.55 8.37 7.88 1x4cA3 LEU 70 HA 0.06 0.06 0.60 -0.75 4.35 4.32 1x4cA3 LEU 70 HB2 0.05 -0.01 0.29 -0.04 1.64 1.93 1x4cA3 LEU 70 HB3 0.18 -0.07 0.14 -0.04 1.64 1.85 1x4cA3 LEU 70 HG -0.07 -0.03 0.03 -0.04 1.64 1.53 1x4cA3 LEU 70 HD13 0.15 0.01 0.07 -0.04 0.93 1.12 1x4cA3 LEU 70 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.78 1x4cA3 ASP 71 H 0.00 0.49 -0.64 -0.55 8.40 7.70 1x4cA3 ASP 71 HA 0.04 -0.07 0.97 -0.75 4.63 4.81 1x4cA3 ASP 71 HB2 0.00 0.03 0.05 -0.04 2.71 2.75 1x4cA3 ASP 71 HB3 -0.02 0.10 -0.26 -0.04 2.70 2.49 1x4cA3 ASN 72 H 0.04 0.07 0.37 -0.55 8.53 8.46 1x4cA3 ASN 72 HA 0.05 0.10 0.23 -0.75 4.76 4.38 1x4cA3 ASN 72 HB2 0.01 -0.08 -0.12 -0.04 2.88 2.64 1x4cA3 ASN 72 HB3 0.00 0.25 0.25 -0.04 2.79 3.24 1x4cA3 ASN 72 HD21 -0.03 0.04 0.05 -0.04 7.03 7.05 1x4cA3 ASN 72 HD22 -0.06 -0.06 0.02 -0.04 7.74 7.60 1x4cA3 THR 73 H 0.10 0.20 -0.01 -0.55 8.28 8.02 1x4cA3 THR 73 HA 0.13 0.21 0.86 -0.75 4.39 4.83 1x4cA3 THR 73 HB 0.16 -0.03 0.04 -0.04 4.32 4.45 1x4cA3 THR 73 HG23 0.09 -0.00 -0.20 -0.04 1.22 1.07 1x4cA3 LYS 74 H 0.21 0.17 0.09 -0.55 8.42 8.33 1x4cA3 LYS 74 HA 0.13 0.04 0.33 -0.75 4.32 4.05 1x4cA3 LYS 74 HB2 0.31 0.01 0.07 -0.04 1.87 2.22 1x4cA3 LYS 74 HB3 0.10 0.01 0.12 -0.04 1.79 1.98 1x4cA3 LYS 74 HG2 -0.15 0.03 -0.26 -0.04 1.46 1.04 1x4cA3 LYS 74 HG3 -0.41 -0.02 -0.14 -0.04 1.46 0.85 1x4cA3 LYS 74 HD2 0.04 0.00 -0.05 -0.04 1.69 1.65 1x4cA3 LYS 74 HD3 -0.07 0.01 -0.12 -0.04 1.68 1.46 1x4cA3 LYS 74 HE2 -0.12 0.00 -0.08 -0.04 2.99 2.75 1x4cA3 LYS 74 HE3 0.04 -0.00 -0.06 -0.04 2.99 2.93 1x4cA3 PHE 75 H 0.10 0.63 0.32 -0.55 8.34 8.84 1x4cA3 PHE 75 HA -0.15 0.11 0.66 -0.75 4.62 4.49 1x4cA3 PHE 75 HB2 -0.62 0.00 0.01 -0.04 3.15 2.50 1x4cA3 PHE 75 HB3 -0.19 0.18 0.18 -0.04 3.06 3.19 1x4cA3 PHE 75 HD2 -0.25 0.02 -0.15 -0.04 7.28 6.86 1x4cA3 PHE 75 HE2 -0.04 -0.00 -0.48 -0.04 7.38 6.82 1x4cA3 PHE 75 HZ -0.05 -0.27 -0.25 -0.04 7.32 6.72 1x4cA3 ARG 76 H -0.65 0.18 0.15 -0.55 8.46 7.60 1x4cA3 ARG 76 HA -0.44 0.37 1.05 -0.75 4.34 4.57 1x4cA3 ARG 76 HB2 -0.19 -0.01 -0.05 -0.04 1.90 1.61 1x4cA3 ARG 76 HB3 -0.26 -0.04 0.08 -0.04 1.80 1.54 1x4cA3 ARG 76 HG2 -0.24 0.03 -0.13 -0.04 1.67 1.29 1x4cA3 ARG 76 HG3 -0.16 0.15 -0.05 -0.04 1.67 1.57 1x4cA3 ARG 76 HD2 -0.10 -0.03 -0.01 -0.04 3.22 3.03 1x4cA3 ARG 76 HD3 -0.10 -0.05 -0.03 -0.04 3.22 3.01 1x4cA3 SER 77 H -0.36 0.70 0.02 -0.55 8.46 8.27 1x4cA3 SER 77 HA -0.23 0.14 0.59 -0.75 4.49 4.24 1x4cA3 SER 77 HB2 -0.05 -0.10 0.02 -0.04 3.95 3.77 1x4cA3 SER 77 HB3 -0.03 0.12 -0.05 -0.04 3.93 3.93 1x4cA3 HIS 78 H -0.17 0.09 0.08 -0.55 8.41 7.86 1x4cA3 HIS 78 HA -0.08 0.22 0.47 -0.75 4.63 4.48 1x4cA3 HIS 78 HB2 -0.06 0.08 0.01 -0.04 3.26 3.25 1x4cA3 HIS 78 HB3 -0.08 -0.01 0.08 -0.04 3.20 3.15 1x4cA3 HIS 78 HD2 -0.04 0.08 -0.16 -0.04 6.97 6.80 1x4cA3 HIS 78 HE1 -0.02 0.37 0.03 -0.04 7.75 8.08 1x4cA3 GLU 79 H -1.01 0.03 -0.05 -0.55 8.60 7.02 1x4cA3 GLU 79 HA -0.02 0.17 0.38 -0.75 4.29 4.06 1x4cA3 GLU 79 HB2 -0.09 0.08 0.11 -0.04 2.09 2.15 1x4cA3 GLU 79 HB3 -0.15 0.04 0.08 -0.04 1.99 1.92 1x4cA3 GLU 79 HG2 -0.45 -0.00 -0.01 -0.04 2.34 1.84 1x4cA3 GLU 79 HG3 -0.29 -0.18 -0.12 -0.04 2.34 1.71 1x4cA3 GLY 80 H -0.19 0.04 -1.23 -0.55 8.43 6.51 1x4cA3 GLY 80 HA2 -0.12 0.14 0.18 -0.51 4.01 3.70 1x4cA3 GLY 80 HA3 -0.09 0.19 0.66 -0.51 4.01 4.26 1x4cA3 GLU 81 H -0.15 -0.06 -0.54 -0.55 8.60 7.30 1x4cA3 GLU 81 HA -0.09 0.08 0.29 -0.75 4.29 3.81 1x4cA3 GLU 81 HB2 -0.13 -0.12 0.01 -0.04 2.09 1.81 1x4cA3 GLU 81 HB3 -0.08 -0.01 -0.12 -0.04 1.99 1.74 1x4cA3 GLU 81 HG2 -0.06 0.11 0.01 -0.04 2.34 2.36 1x4cA3 GLU 81 HG3 -0.07 0.06 0.03 -0.04 2.34 2.32 1x4cA3 THR 82 H -0.10 0.13 0.20 -0.55 8.28 7.96 1x4cA3 THR 82 HA -0.15 0.43 1.10 -0.75 4.39 5.02 1x4cA3 THR 82 HB -0.17 -0.02 -0.10 -0.04 4.32 3.99 1x4cA3 THR 82 HG23 -0.11 0.07 -0.17 -0.04 1.22 0.97 1x4cA3 ALA 83 H -0.06 0.75 0.26 -0.55 8.40 8.80 1x4cA3 ALA 83 HA -0.32 0.06 0.70 -0.75 4.34 4.02 1x4cA3 ALA 83 HB3 -0.02 0.01 -0.10 -0.04 1.41 1.26 1x4cA3 TYR 84 H -0.42 0.11 0.11 -0.55 8.29 7.54 1x4cA3 TYR 84 HA 0.03 0.15 0.39 -0.75 4.56 4.39 1x4cA3 TYR 84 HB2 0.01 -0.02 0.09 -0.04 3.06 3.10 1x4cA3 TYR 84 HB3 0.02 0.10 -0.19 -0.04 2.98 2.86 1x4cA3 TYR 84 HD2 0.02 -0.00 -0.09 -0.04 7.15 7.03 1x4cA3 TYR 84 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.80 1x4cA3 ILE 85 H 0.10 0.61 0.41 -0.55 8.25 8.82 1x4cA3 ILE 85 HA 0.02 0.38 1.02 -0.75 4.18 4.85 1x4cA3 ILE 85 HB -0.08 -0.05 -0.02 -0.04 1.89 1.70 1x4cA3 ILE 85 HG12 -0.10 -0.02 0.05 -0.04 1.49 1.37 1x4cA3 ILE 85 HG13 0.00 -0.05 0.14 -0.04 1.21 1.27 1x4cA3 ILE 85 HG23 -0.16 0.03 -0.32 -0.04 0.93 0.44 1x4cA3 ILE 85 HD13 -0.13 -0.02 -0.18 -0.04 0.88 0.52 1x4cA3 ARG 86 H 0.01 0.46 0.32 -0.55 8.46 8.69 1x4cA3 ARG 86 HA 0.03 -0.07 1.08 -0.75 4.34 4.62 1x4cA3 ARG 86 HB2 0.02 0.01 0.07 -0.04 1.90 1.95 1x4cA3 ARG 86 HB3 0.01 0.02 -0.06 -0.04 1.80 1.74 1x4cA3 ARG 86 HG2 0.02 0.00 0.03 -0.04 1.67 1.68 1x4cA3 ARG 86 HG3 0.02 0.00 -0.05 -0.04 1.67 1.60 1x4cA3 ARG 86 HD2 0.01 0.07 -0.05 -0.04 3.22 3.21 1x4cA3 ARG 86 HD3 0.01 0.06 -0.02 -0.04 3.22 3.22 1x4cA3 VAL 87 H 0.03 0.10 0.31 -0.55 8.24 8.13 1x4cA3 VAL 87 HA 0.04 0.45 1.16 -0.75 4.13 5.02 1x4cA3 VAL 87 HB 0.07 0.12 0.07 -0.04 2.12 2.33 1x4cA3 VAL 87 HG13 0.13 -0.02 -0.11 -0.04 0.97 0.93 1x4cA3 VAL 87 HG23 0.08 -0.03 -0.12 -0.04 0.95 0.84 1x4cA3 LYS 88 H 0.05 0.40 0.31 -0.55 8.42 8.63 1x4cA3 LYS 88 HA 0.04 0.14 0.67 -0.75 4.32 4.42 1x4cA3 LYS 88 HB2 0.02 0.05 -0.01 -0.04 1.87 1.90 1x4cA3 LYS 88 HB3 0.02 0.11 -0.17 -0.04 1.79 1.71 1x4cA3 LYS 88 HG2 0.03 -0.05 0.05 -0.04 1.46 1.45 1x4cA3 LYS 88 HG3 0.02 0.02 -0.18 -0.04 1.46 1.28 1x4cA3 LYS 88 HD2 0.01 0.05 -0.17 -0.04 1.69 1.54 1x4cA3 LYS 88 HD3 0.01 0.02 -0.24 -0.04 1.68 1.43 1x4cA3 LYS 88 HE2 0.00 -0.02 -0.12 -0.04 2.99 2.82 1x4cA3 LYS 88 HE3 0.01 -0.04 -0.10 -0.04 2.99 2.81 1x4cA3 VAL 89 H 0.04 0.19 0.10 -0.55 8.24 8.02 1x4cA3 VAL 89 HA 0.07 0.03 0.52 -0.75 4.13 4.00 1x4cA3 VAL 89 HB 0.05 -0.02 0.04 -0.04 2.12 2.15 1x4cA3 VAL 89 HG13 0.03 0.00 0.06 -0.04 0.97 1.02 1x4cA3 VAL 89 HG23 0.05 0.03 -0.17 -0.04 0.95 0.83 1x4cA3 ASP 90 H 0.06 0.39 0.50 -0.55 8.40 8.80 1x4cA3 ASP 90 HA 0.03 -0.04 0.34 -0.75 4.63 4.21 1x4cA3 ASP 90 HB2 0.04 -0.08 -0.06 -0.04 2.71 2.58 1x4cA3 ASP 90 HB3 0.04 0.03 0.17 -0.04 2.70 2.90 1x4cA3 GLY 91 H 0.02 0.18 0.26 -0.55 8.43 8.35 1x4cA3 GLY 91 HA2 0.02 0.08 0.60 -0.51 4.01 4.20 1x4cA3 GLY 91 HA3 0.02 0.08 0.33 -0.51 4.01 3.93 1x4cA3 PRO 92 HA 0.01 0.06 0.38 -0.51 4.44 4.37 1x4cA3 PRO 92 HB2 0.01 0.12 -0.18 -0.04 2.28 2.19 1x4cA3 PRO 92 HB3 0.01 -0.04 -0.02 -0.04 2.02 1.93 1x4cA3 PRO 92 HG2 0.01 0.03 -0.12 -0.04 2.03 1.91 1x4cA3 PRO 92 HG3 0.01 0.06 -0.11 -0.04 2.03 1.95 1x4cA3 PRO 92 HD2 0.01 0.21 0.15 -0.04 3.68 4.01 1x4cA3 PRO 92 HD3 0.01 0.08 0.04 -0.04 3.65 3.74 1x4cA3 ARG 93 H 0.01 0.02 -0.45 -0.55 8.46 7.49 1x4cA3 ARG 93 HA 0.01 -0.02 0.29 -0.75 4.34 3.87 1x4cA3 ARG 93 HB2 0.01 0.06 -0.50 -0.04 1.90 1.43 1x4cA3 ARG 93 HB3 0.01 0.01 0.28 -0.04 1.80 2.05 1x4cA3 ARG 93 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.58 1x4cA3 ARG 93 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 1x4cA3 ARG 93 HD2 0.01 0.08 -0.13 -0.04 3.22 3.13 1x4cA3 ARG 93 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.09 1x4cA3 SER 94 H 0.02 0.16 0.02 -0.55 8.46 8.11 1x4cA3 SER 94 HA 0.01 0.05 0.45 -0.75 4.49 4.24 1x4cA3 SER 94 HB2 0.01 -0.05 -0.42 -0.04 3.95 3.45 1x4cA3 SER 94 HB3 0.01 -0.06 -0.02 -0.04 3.93 3.82 1x4cA3 PRO 95 HA 0.02 0.05 0.47 -0.51 4.44 4.47 1x4cA3 PRO 95 HB2 0.02 0.03 -0.03 -0.04 2.28 2.26 1x4cA3 PRO 95 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 1x4cA3 PRO 95 HG2 0.02 0.06 0.12 -0.04 2.03 2.19 1x4cA3 PRO 95 HG3 0.01 0.17 0.04 -0.04 2.03 2.22 1x4cA3 PRO 95 HD2 0.01 -0.11 0.16 -0.04 3.68 3.71 1x4cA3 PRO 95 HD3 0.01 0.14 0.06 -0.04 3.65 3.83 1x4cA3 SER 96 H 0.05 0.04 0.15 -0.55 8.46 8.14 1x4cA3 SER 96 HA 0.06 0.10 0.45 -0.75 4.49 4.34 1x4cA3 SER 96 HB2 0.04 0.17 -0.43 -0.04 3.95 3.69 1x4cA3 SER 96 HB3 0.07 -0.08 -0.05 -0.04 3.93 3.83 1x4cA3 TYR 97 H 0.10 0.02 0.18 -0.55 8.29 8.04 1x4cA3 TYR 97 HA 0.00 0.15 0.55 -0.75 4.56 4.51 1x4cA3 TYR 97 HB2 0.00 0.15 -0.20 -0.04 3.06 2.97 1x4cA3 TYR 97 HB3 0.00 -0.07 0.02 -0.04 2.98 2.89 1x4cA3 TYR 97 HD2 0.00 0.03 0.03 -0.04 7.15 7.17 1x4cA3 TYR 97 HE2 0.00 -0.01 0.00 -0.04 6.85 6.81 1x4cA3 GLY 98 H 0.10 0.06 0.17 -0.55 8.43 8.22 1x4cA3 GLY 98 HA2 -0.08 0.02 0.41 -0.51 4.01 3.86 1x4cA3 GLY 98 HA3 0.00 0.05 0.37 -0.51 4.01 3.92 1x4cA3 ARG 99 H -0.14 0.18 0.25 -0.55 8.46 8.20 1x4cA3 ARG 99 HA -0.05 0.08 0.69 -0.75 4.34 4.31 1x4cA3 ARG 99 HB2 -0.10 0.12 -0.27 -0.04 1.90 1.61 1x4cA3 ARG 99 HB3 -0.12 -0.04 0.05 -0.04 1.80 1.65 1x4cA3 ARG 99 HG2 -0.04 -0.02 0.06 -0.04 1.67 1.63 1x4cA3 ARG 99 HG3 -0.04 0.01 -0.01 -0.04 1.67 1.58 1x4cA3 ARG 99 HD2 -0.06 -0.01 -0.07 -0.04 3.22 3.05 1x4cA3 ARG 99 HD3 -0.05 -0.07 -0.25 -0.04 3.22 2.81 1x4cA3 SER 100 H -0.04 0.26 0.13 -0.55 8.46 8.27 1x4cA3 SER 100 HA -0.04 0.12 0.98 -0.75 4.49 4.80 1x4cA3 SER 100 HB2 -0.03 -0.02 -0.09 -0.04 3.95 3.77 1x4cA3 SER 100 HB3 -0.02 0.06 -0.02 -0.04 3.93 3.91 1x4cA3 ARG 101 H -0.03 0.05 0.16 -0.55 8.46 8.09 1x4cA3 ARG 101 HA -0.02 0.21 0.91 -0.75 4.34 4.69 1x4cA3 ARG 101 HB2 -0.02 -0.02 0.01 -0.04 1.90 1.83 1x4cA3 ARG 101 HB3 -0.02 -0.09 0.11 -0.04 1.80 1.77 1x4cA3 ARG 101 HG2 -0.01 0.06 0.08 -0.04 1.67 1.75 1x4cA3 ARG 101 HG3 -0.01 -0.04 0.01 -0.04 1.67 1.58 1x4cA3 ARG 101 HD2 -0.01 -0.08 -0.07 -0.04 3.22 3.02 1x4cA3 ARG 101 HD3 -0.01 0.14 -0.31 -0.04 3.22 3.00 1x4cA3 SER 102 H -0.02 -0.08 0.12 -0.55 8.46 7.94 1x4cA3 SER 102 HA -0.01 -0.02 0.40 -0.75 4.49 4.10 1x4cA3 SER 102 HB2 -0.01 0.25 -0.22 -0.04 3.95 3.93 1x4cA3 SER 102 HB3 -0.01 0.01 0.03 -0.04 3.93 3.92 1x4cA3 SER 103 H -0.01 0.21 0.19 -0.55 8.46 8.31 1x4cA3 SER 103 HA -0.01 0.14 0.54 -0.75 4.49 4.41 1x4cA3 SER 103 HB2 -0.00 0.04 0.07 -0.04 3.95 4.02 1x4cA3 SER 103 HB3 -0.01 0.13 -0.19 -0.04 3.93 3.82 1x4cA3 GLY 104 H -0.00 0.15 0.16 -0.55 8.43 8.19 1x4cA3 GLY 104 HA2 -0.00 0.16 0.84 -0.51 4.01 4.50 1x4cA3 GLY 104 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 1x4cA3 PRO 105 HA -0.00 0.05 0.37 -0.51 4.44 4.35 1x4cA3 PRO 105 HB2 -0.00 -0.08 -0.00 -0.04 2.28 2.16 1x4cA3 PRO 105 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1x4cA3 PRO 105 HG2 -0.00 0.06 -0.06 -0.04 2.03 1.99 1x4cA3 PRO 105 HG3 -0.00 0.06 0.04 -0.04 2.03 2.09 1x4cA3 PRO 105 HD2 -0.00 0.09 0.20 -0.04 3.68 3.93 1x4cA3 PRO 105 HD3 -0.00 0.19 0.22 -0.04 3.65 4.02 1x4cA3 SER 106 H -0.00 -0.06 0.06 -0.55 8.46 7.90 1x4cA3 SER 106 HA -0.00 0.21 0.64 -0.75 4.49 4.59 1x4cA3 SER 106 HB2 -0.00 0.18 -0.06 -0.04 3.95 4.02 1x4cA3 SER 106 HB3 -0.00 -0.14 0.06 -0.04 3.93 3.80 1x4cA3 SER 107 H -0.00 -0.02 0.19 -0.55 8.46 8.08 1x4cA3 SER 107 HA -0.00 0.30 0.97 -0.75 4.49 5.00 1x4cA3 SER 107 HB2 -0.00 0.07 0.00 -0.04 3.95 3.98 1x4cA3 SER 107 HB3 -0.00 -0.05 0.12 -0.04 3.93 3.95 1x4cA3 GLY 108 H -0.00 -0.04 0.11 -0.55 8.43 7.95 1x4cA3 GLY 108 HA2 -0.00 0.10 0.16 -0.51 4.01 3.77 1x4cA3 GLY 108 HA3 -0.00 0.04 0.21 -0.51 4.01 3.74