============================================================================= 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 13.009 2.184 -3.598 -99.200 -91.000 TRP6 29 1.020 12.479 2.864 -5.794 -99.200 -91.000 HIS 35 0.900 1.087 -4.278 -7.790 -99.200 -91.000 TYR 44 0.840 8.116 9.235 -0.650 -99.200 -91.000 TYR 48 0.840 7.535 3.396 6.376 -99.200 -91.000 PHE 57 1.000 0.120 6.036 -7.384 -99.200 -91.000 TYR 65 0.840 -6.309 2.482 -12.659 -99.200 -91.000 PHE 75 1.000 4.938 -6.285 -4.339 -99.200 -91.000 HIS 78 0.900 13.698 -8.106 -5.110 -99.200 -91.000 TYR 84 0.840 -3.628 -12.662 -1.572 -99.200 -91.000 TYR 97 0.840 -15.984 14.504 19.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4cA4 GLY 1 HA2 -0.01 -0.06 0.10 -0.51 4.01 3.54 1x4cA4 GLY 1 HA3 -0.00 -0.06 0.13 -0.51 4.01 3.57 1x4cA4 SER 2 H -0.01 0.04 0.02 -0.55 8.46 7.98 1x4cA4 SER 2 HA -0.01 -0.07 0.36 -0.75 4.49 4.02 1x4cA4 SER 2 HB2 -0.01 -0.03 -0.27 -0.04 3.95 3.61 1x4cA4 SER 2 HB3 -0.01 0.11 0.23 -0.04 3.93 4.23 1x4cA4 SER 3 H -0.01 0.10 -0.04 -0.55 8.46 7.97 1x4cA4 SER 3 HA -0.01 0.22 0.79 -0.75 4.49 4.74 1x4cA4 SER 3 HB2 -0.01 0.06 -0.26 -0.04 3.95 3.69 1x4cA4 SER 3 HB3 -0.01 -0.02 0.13 -0.04 3.93 3.98 1x4cA4 GLY 4 H -0.01 0.23 -0.11 -0.55 8.43 8.00 1x4cA4 GLY 4 HA2 -0.01 0.20 0.81 -0.51 4.01 4.49 1x4cA4 GLY 4 HA3 -0.01 0.01 0.36 -0.51 4.01 3.86 1x4cA4 SER 5 H -0.02 0.29 -0.46 -0.55 8.46 7.73 1x4cA4 SER 5 HA -0.02 0.05 0.41 -0.75 4.49 4.17 1x4cA4 SER 5 HB2 -0.02 -0.08 -0.30 -0.04 3.95 3.52 1x4cA4 SER 5 HB3 -0.03 -0.01 0.10 -0.04 3.93 3.95 1x4cA4 SER 6 H -0.02 0.23 0.04 -0.55 8.46 8.15 1x4cA4 SER 6 HA -0.05 0.05 0.64 -0.75 4.49 4.38 1x4cA4 SER 6 HB2 -0.04 0.08 0.04 -0.04 3.95 3.99 1x4cA4 SER 6 HB3 -0.04 0.02 -0.22 -0.04 3.93 3.65 1x4cA4 GLY 7 H -0.05 0.08 0.07 -0.55 8.43 7.98 1x4cA4 GLY 7 HA2 -0.02 0.09 0.53 -0.51 4.01 4.10 1x4cA4 GLY 7 HA3 -0.02 -0.04 0.34 -0.51 4.01 3.78 1x4cA4 GLY 8 H -0.01 -0.01 0.10 -0.55 8.43 7.97 1x4cA4 GLY 8 HA2 -0.00 -0.05 0.36 -0.51 4.01 3.81 1x4cA4 GLY 8 HA3 -0.01 0.10 0.34 -0.51 4.01 3.93 1x4cA4 PRO 9 HA -0.00 0.10 0.42 -0.51 4.44 4.45 1x4cA4 PRO 9 HB2 0.00 -0.02 -0.15 -0.04 2.28 2.07 1x4cA4 PRO 9 HB3 0.00 0.01 0.07 -0.04 2.02 2.05 1x4cA4 PRO 9 HG2 0.00 0.03 -0.00 -0.04 2.03 2.02 1x4cA4 PRO 9 HG3 0.00 0.00 0.03 -0.04 2.03 2.03 1x4cA4 PRO 9 HD2 -0.00 0.10 0.20 -0.04 3.68 3.94 1x4cA4 PRO 9 HD3 -0.00 0.07 0.16 -0.04 3.65 3.84 1x4cA4 PRO 10 HA -0.00 0.15 0.44 -0.51 4.44 4.51 1x4cA4 PRO 10 HB2 0.00 0.02 -0.00 -0.04 2.28 2.25 1x4cA4 PRO 10 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 1x4cA4 PRO 10 HG2 0.00 -0.00 0.13 -0.04 2.03 2.12 1x4cA4 PRO 10 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 1x4cA4 PRO 10 HD2 0.00 0.05 0.22 -0.04 3.68 3.90 1x4cA4 PRO 10 HD3 -0.00 0.20 0.20 -0.04 3.65 4.01 1x4cA4 SER 11 H 0.01 0.15 -0.09 -0.55 8.46 7.97 1x4cA4 SER 11 HA 0.01 0.13 0.60 -0.75 4.49 4.47 1x4cA4 SER 11 HB2 0.01 -0.06 -0.17 -0.04 3.95 3.69 1x4cA4 SER 11 HB3 0.02 -0.06 -0.10 -0.04 3.93 3.75 1x4cA4 ARG 12 H 0.01 0.33 0.14 -0.55 8.46 8.39 1x4cA4 ARG 12 HA 0.01 0.06 0.64 -0.75 4.34 4.29 1x4cA4 ARG 12 HB2 0.01 -0.02 -0.23 -0.04 1.90 1.61 1x4cA4 ARG 12 HB3 0.01 0.02 -0.07 -0.04 1.80 1.72 1x4cA4 ARG 12 HG2 0.01 -0.06 0.07 -0.04 1.67 1.66 1x4cA4 ARG 12 HG3 0.01 0.11 0.18 -0.04 1.67 1.93 1x4cA4 ARG 12 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.12 1x4cA4 ARG 12 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1x4cA4 ARG 13 H 0.01 0.08 0.10 -0.55 8.46 8.11 1x4cA4 ARG 13 HA 0.01 -0.04 0.45 -0.75 4.34 4.01 1x4cA4 ARG 13 HB2 0.01 0.11 0.19 -0.04 1.90 2.17 1x4cA4 ARG 13 HB3 0.01 -0.01 0.07 -0.04 1.80 1.82 1x4cA4 ARG 13 HG2 0.01 0.07 -0.61 -0.04 1.67 1.09 1x4cA4 ARG 13 HG3 0.01 0.02 -0.08 -0.04 1.67 1.58 1x4cA4 ARG 13 HD2 0.01 0.01 0.10 -0.04 3.22 3.30 1x4cA4 ARG 13 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.09 1x4cA4 SER 14 H 0.02 0.22 0.20 -0.55 8.46 8.35 1x4cA4 SER 14 HA 0.02 0.14 0.42 -0.75 4.49 4.31 1x4cA4 SER 14 HB2 0.03 -0.07 -0.37 -0.04 3.95 3.50 1x4cA4 SER 14 HB3 0.03 -0.27 0.06 -0.04 3.93 3.71 1x4cA4 GLU 15 H 0.02 0.23 0.10 -0.55 8.60 8.41 1x4cA4 GLU 15 HA 0.02 0.22 0.77 -0.75 4.29 4.54 1x4cA4 GLU 15 HB2 0.00 0.00 0.07 -0.04 2.09 2.12 1x4cA4 GLU 15 HB3 0.00 0.04 0.15 -0.04 1.99 2.13 1x4cA4 GLU 15 HG2 0.00 -0.02 -0.15 -0.04 2.34 2.13 1x4cA4 GLU 15 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.29 1x4cA4 ASN 16 H 0.05 0.08 -0.52 -0.55 8.53 7.60 1x4cA4 ASN 16 HA 0.09 0.02 0.23 -0.75 4.76 4.35 1x4cA4 ASN 16 HB2 0.11 0.14 0.23 -0.04 2.88 3.32 1x4cA4 ASN 16 HB3 0.13 -0.13 0.06 -0.04 2.79 2.82 1x4cA4 ASN 16 HD21 0.06 -0.03 -0.08 -0.04 7.03 6.93 1x4cA4 ASN 16 HD22 0.04 0.06 -0.08 -0.04 7.74 7.72 1x4cA4 ARG 17 H 0.06 0.02 -0.08 -0.55 8.46 7.91 1x4cA4 ARG 17 HA 0.04 0.27 1.05 -0.75 4.34 4.95 1x4cA4 ARG 17 HB2 0.04 -0.00 -0.14 -0.04 1.90 1.76 1x4cA4 ARG 17 HB3 0.04 -0.03 0.04 -0.04 1.80 1.82 1x4cA4 ARG 17 HG2 0.07 0.11 -0.17 -0.04 1.67 1.63 1x4cA4 ARG 17 HG3 0.11 -0.02 -0.18 -0.04 1.67 1.55 1x4cA4 ARG 17 HD2 0.05 -0.00 -0.11 -0.04 3.22 3.11 1x4cA4 ARG 17 HD3 0.10 0.00 -0.12 -0.04 3.22 3.15 1x4cA4 VAL 18 H 0.03 0.78 0.44 -0.55 8.24 8.94 1x4cA4 VAL 18 HA 0.07 0.03 1.20 -0.75 4.13 4.67 1x4cA4 VAL 18 HB 0.11 0.07 0.03 -0.04 2.12 2.28 1x4cA4 VAL 18 HG13 0.18 -0.04 -0.38 -0.04 0.97 0.69 1x4cA4 VAL 18 HG23 0.14 -0.03 0.01 -0.04 0.95 1.03 1x4cA4 VAL 19 H 0.04 0.64 0.37 -0.55 8.24 8.75 1x4cA4 VAL 19 HA 0.03 0.15 1.04 -0.75 4.13 4.60 1x4cA4 VAL 19 HB 0.01 -0.00 0.06 -0.04 2.12 2.14 1x4cA4 VAL 19 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.89 1x4cA4 VAL 19 HG23 0.02 -0.02 -0.11 -0.04 0.95 0.80 1x4cA4 VAL 20 H 0.02 0.44 0.45 -0.55 8.24 8.60 1x4cA4 VAL 20 HA -0.00 0.47 1.12 -0.75 4.13 4.97 1x4cA4 VAL 20 HB -0.03 -0.17 0.10 -0.04 2.12 1.98 1x4cA4 VAL 20 HG13 -0.08 0.07 -0.01 -0.04 0.97 0.91 1x4cA4 VAL 20 HG23 -0.01 0.02 -0.22 -0.04 0.95 0.70 1x4cA4 SER 21 H -0.02 0.37 0.35 -0.55 8.46 8.62 1x4cA4 SER 21 HA -0.02 0.17 0.98 -0.75 4.49 4.87 1x4cA4 SER 21 HB2 -0.01 0.04 0.09 -0.04 3.95 4.03 1x4cA4 SER 21 HB3 -0.02 0.04 -0.09 -0.04 3.93 3.82 1x4cA4 GLY 22 H -0.01 0.38 0.33 -0.55 8.43 8.58 1x4cA4 GLY 22 HA2 0.00 0.00 0.39 -0.51 4.01 3.90 1x4cA4 GLY 22 HA3 0.01 0.22 0.82 -0.51 4.01 4.54 1x4cA4 LEU 23 H -0.05 0.22 -0.20 -0.55 8.37 7.80 1x4cA4 LEU 23 HA -0.11 0.06 0.22 -0.75 4.35 3.76 1x4cA4 LEU 23 HB2 -0.06 -0.13 -0.51 -0.04 1.64 0.90 1x4cA4 LEU 23 HB3 -0.10 0.07 -0.15 -0.04 1.64 1.41 1x4cA4 LEU 23 HG -0.22 0.02 -0.23 -0.04 1.64 1.17 1x4cA4 LEU 23 HD13 -0.09 -0.01 -0.43 -0.04 0.93 0.36 1x4cA4 LEU 23 HD23 -0.59 -0.01 -0.17 -0.04 0.89 0.09 1x4cA4 PRO 24 HA 0.01 0.21 0.39 -0.51 4.44 4.54 1x4cA4 PRO 24 HB2 0.02 -0.20 -0.04 -0.04 2.28 2.02 1x4cA4 PRO 24 HB3 0.03 0.14 -0.04 -0.04 2.02 2.11 1x4cA4 PRO 24 HG2 0.18 -0.16 -0.10 -0.04 2.03 1.91 1x4cA4 PRO 24 HG3 0.27 0.14 -0.14 -0.04 2.03 2.25 1x4cA4 PRO 24 HD2 -0.06 0.01 0.08 -0.04 3.68 3.67 1x4cA4 PRO 24 HD3 0.12 0.28 0.06 -0.04 3.65 4.07 1x4cA4 PRO 25 HA 0.01 0.13 0.39 -0.51 4.44 4.46 1x4cA4 PRO 25 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 1x4cA4 PRO 25 HB3 0.00 0.07 0.09 -0.04 2.02 2.15 1x4cA4 PRO 25 HG2 -0.01 0.00 -0.00 -0.04 2.03 1.98 1x4cA4 PRO 25 HG3 -0.01 0.09 0.05 -0.04 2.03 2.12 1x4cA4 PRO 25 HD2 -0.01 0.06 0.17 -0.04 3.68 3.87 1x4cA4 PRO 25 HD3 -0.00 0.23 0.16 -0.04 3.65 4.00 1x4cA4 SER 26 H 0.00 0.05 -0.52 -0.55 8.46 7.45 1x4cA4 SER 26 HA 0.00 0.27 0.78 -0.75 4.49 4.79 1x4cA4 SER 26 HB2 -0.08 -0.04 -0.03 -0.04 3.95 3.76 1x4cA4 SER 26 HB3 -0.13 -0.05 0.12 -0.04 3.93 3.83 1x4cA4 GLY 27 H 0.03 0.40 -0.43 -0.55 8.43 7.88 1x4cA4 GLY 27 HA2 0.15 -0.03 0.59 -0.51 4.01 4.21 1x4cA4 GLY 27 HA3 0.07 0.10 0.20 -0.51 4.01 3.87 1x4cA4 SER 28 H 0.12 0.12 0.19 -0.55 8.46 8.34 1x4cA4 SER 28 HA 0.04 0.30 0.85 -0.75 4.49 4.92 1x4cA4 SER 28 HB2 -0.00 -0.04 0.07 -0.04 3.95 3.94 1x4cA4 SER 28 HB3 -0.11 -0.06 0.07 -0.04 3.93 3.78 1x4cA4 TRP 29 H 0.15 0.27 0.12 -0.55 7.97 7.97 1x4cA4 TRP 29 HA -0.07 0.08 0.27 -0.75 4.62 4.14 1x4cA4 TRP 29 HB2 -0.13 0.01 -0.20 -0.04 3.23 2.87 1x4cA4 TRP 29 HB3 -0.10 0.02 0.12 -0.04 3.23 3.23 1x4cA4 TRP 29 HD1 -0.05 0.04 0.07 -0.04 7.22 7.24 1x4cA4 TRP 29 HE1 -0.03 0.06 0.01 -0.04 10.20 10.21 1x4cA4 TRP 29 HE3 -0.06 -0.16 -0.46 -0.04 7.59 6.88 1x4cA4 TRP 29 HZ2 -0.02 0.04 -0.01 -0.04 7.44 7.41 1x4cA4 TRP 29 HZ3 -0.02 0.01 -0.12 -0.04 7.13 6.96 1x4cA4 TRP 29 HH2 -0.01 0.06 -0.04 -0.04 7.19 7.16 1x4cA4 GLN 30 H -1.54 0.12 -0.19 -0.55 8.47 6.31 1x4cA4 GLN 30 HA -2.47 0.09 0.29 -0.75 4.36 1.52 1x4cA4 GLN 30 HB2 -1.13 -0.05 0.06 -0.04 2.15 1.00 1x4cA4 GLN 30 HB3 -0.60 0.06 -0.11 -0.04 2.02 1.33 1x4cA4 GLN 30 HG2 -0.73 0.04 0.06 -0.04 2.40 1.73 1x4cA4 GLN 30 HG3 -1.26 0.00 0.03 -0.04 2.39 1.12 1x4cA4 GLN 30 HE21 -0.03 0.00 0.01 -0.04 6.97 6.91 1x4cA4 GLN 30 HE22 -0.09 0.03 0.00 -0.04 7.69 7.58 1x4cA4 ASP 31 H -0.21 0.19 -0.65 -0.55 8.40 7.18 1x4cA4 ASP 31 HA 0.01 0.17 0.68 -0.75 4.63 4.75 1x4cA4 ASP 31 HB2 0.14 -0.11 0.18 -0.04 2.71 2.88 1x4cA4 ASP 31 HB3 0.39 0.07 -0.01 -0.04 2.70 3.11 1x4cA4 LEU 32 H 0.07 0.54 0.08 -0.55 8.37 8.51 1x4cA4 LEU 32 HA 0.05 0.08 0.29 -0.75 4.35 4.03 1x4cA4 LEU 32 HB2 -0.15 0.02 -0.10 -0.04 1.64 1.37 1x4cA4 LEU 32 HB3 0.07 -0.07 0.09 -0.04 1.64 1.69 1x4cA4 LEU 32 HG 0.00 -0.01 -0.36 -0.04 1.64 1.23 1x4cA4 LEU 32 HD13 -0.26 0.01 -0.15 -0.04 0.93 0.50 1x4cA4 LEU 32 HD23 -0.06 -0.00 -0.21 -0.04 0.89 0.57 1x4cA4 LYS 33 H 0.21 0.51 -0.03 -0.55 8.42 8.56 1x4cA4 LYS 33 HA 0.14 0.01 0.26 -0.75 4.32 3.97 1x4cA4 LYS 33 HB2 0.31 -0.06 -0.01 -0.04 1.87 2.07 1x4cA4 LYS 33 HB3 0.41 0.11 -0.03 -0.04 1.79 2.24 1x4cA4 LYS 33 HG2 0.17 -0.05 -0.20 -0.04 1.46 1.35 1x4cA4 LYS 33 HG3 0.20 -0.02 -0.14 -0.04 1.46 1.46 1x4cA4 LYS 33 HD2 0.40 0.02 -0.11 -0.04 1.69 1.96 1x4cA4 LYS 33 HD3 0.17 0.04 -0.35 -0.04 1.68 1.50 1x4cA4 LYS 33 HE2 0.20 0.03 -0.06 -0.04 2.99 3.11 1x4cA4 LYS 33 HE3 0.15 -0.02 -0.07 -0.04 2.99 3.00 1x4cA4 ASP 34 H 0.13 0.21 -0.65 -0.55 8.40 7.54 1x4cA4 ASP 34 HA 0.11 -0.00 0.36 -0.75 4.63 4.35 1x4cA4 ASP 34 HB2 0.04 0.12 0.17 -0.04 2.71 3.00 1x4cA4 ASP 34 HB3 0.11 0.16 0.08 -0.04 2.70 3.00 1x4cA4 HIS 35 H 0.30 0.55 -0.25 -0.55 8.41 8.46 1x4cA4 HIS 35 HA 0.14 0.08 0.61 -0.75 4.63 4.70 1x4cA4 HIS 35 HB2 0.35 -0.00 0.09 -0.04 3.26 3.65 1x4cA4 HIS 35 HB3 0.30 0.09 0.11 -0.04 3.20 3.65 1x4cA4 HIS 35 HD2 0.14 -0.06 0.07 -0.04 6.97 7.07 1x4cA4 HIS 35 HE1 0.12 -0.00 -0.11 -0.04 7.75 7.71 1x4cA4 MET 36 H 0.26 0.38 -0.19 -0.55 8.47 8.37 1x4cA4 MET 36 HA 0.35 0.14 0.56 -0.75 4.52 4.81 1x4cA4 MET 36 HB2 0.23 0.02 -0.04 -0.04 2.15 2.31 1x4cA4 MET 36 HB3 0.55 -0.06 -0.02 -0.04 2.03 2.46 1x4cA4 MET 36 HG2 0.17 0.18 -0.29 -0.04 2.63 2.65 1x4cA4 MET 36 HG3 0.08 -0.08 -0.18 -0.04 2.56 2.34 1x4cA4 MET 36 HE3 0.30 -0.00 -0.09 -0.04 2.10 2.27 1x4cA4 ARG 37 H 0.19 0.36 -0.37 -0.55 8.46 8.09 1x4cA4 ARG 37 HA 0.19 -0.05 0.23 -0.75 4.34 3.96 1x4cA4 ARG 37 HB2 0.10 0.24 0.11 -0.04 1.90 2.31 1x4cA4 ARG 37 HB3 0.08 0.02 -0.04 -0.04 1.80 1.82 1x4cA4 ARG 37 HG2 0.13 -0.13 -0.00 -0.04 1.67 1.63 1x4cA4 ARG 37 HG3 0.13 0.07 -0.08 -0.04 1.67 1.75 1x4cA4 ARG 37 HD2 0.08 -0.02 -0.00 -0.04 3.22 3.23 1x4cA4 ARG 37 HD3 0.07 0.04 0.01 -0.04 3.22 3.30 1x4cA4 GLU 38 H 0.08 0.23 -0.41 -0.55 8.60 7.94 1x4cA4 GLU 38 HA 0.02 0.02 0.25 -0.75 4.29 3.83 1x4cA4 GLU 38 HB2 0.02 0.16 0.01 -0.04 2.09 2.24 1x4cA4 GLU 38 HB3 0.11 -0.00 -0.13 -0.04 1.99 1.93 1x4cA4 GLU 38 HG2 -0.00 -0.01 -0.00 -0.04 2.34 2.28 1x4cA4 GLU 38 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 1x4cA4 ALA 39 H 0.10 0.27 -0.73 -0.55 8.40 7.50 1x4cA4 ALA 39 HA 0.04 0.02 0.40 -0.75 4.34 4.04 1x4cA4 ALA 39 HB3 -0.22 0.02 0.05 -0.04 1.41 1.22 1x4cA4 GLY 40 H 0.04 0.38 -0.16 -0.55 8.43 8.14 1x4cA4 GLY 40 HA2 -0.04 0.07 0.30 -0.51 4.01 3.83 1x4cA4 GLY 40 HA3 -0.04 -0.13 0.53 -0.51 4.01 3.86 1x4cA4 ASP 41 H 0.10 0.09 0.14 -0.55 8.40 8.18 1x4cA4 ASP 41 HA 0.11 0.25 0.99 -0.75 4.63 5.23 1x4cA4 ASP 41 HB2 0.07 -0.08 0.08 -0.04 2.71 2.74 1x4cA4 ASP 41 HB3 0.08 0.03 -0.05 -0.04 2.70 2.72 1x4cA4 VAL 42 H 0.12 0.24 0.13 -0.55 8.24 8.18 1x4cA4 VAL 42 HA 0.06 0.09 0.87 -0.75 4.13 4.39 1x4cA4 VAL 42 HB 0.09 0.03 0.01 -0.04 2.12 2.21 1x4cA4 VAL 42 HG13 -0.08 -0.03 -0.23 -0.04 0.97 0.59 1x4cA4 VAL 42 HG23 0.07 0.01 -0.25 -0.04 0.95 0.75 1x4cA4 CYS 43 H -0.02 0.63 0.44 -0.55 8.50 9.00 1x4cA4 CYS 43 HA 0.02 0.18 0.92 -0.75 4.58 4.95 1x4cA4 CYS 43 HB2 0.03 -0.06 0.05 -0.04 2.97 2.95 1x4cA4 CYS 43 HB3 0.03 0.17 0.08 -0.04 2.97 3.21 1x4cA4 TYR 44 H -0.02 0.27 0.30 -0.55 8.29 8.29 1x4cA4 TYR 44 HA -0.18 0.19 0.88 -0.75 4.56 4.71 1x4cA4 TYR 44 HB2 -0.10 0.09 -0.08 -0.04 3.06 2.93 1x4cA4 TYR 44 HB3 -0.11 -0.05 0.09 -0.04 2.98 2.87 1x4cA4 TYR 44 HD2 -0.13 -0.02 -0.08 -0.04 7.15 6.88 1x4cA4 TYR 44 HE2 -0.11 -0.00 -0.11 -0.04 6.85 6.59 1x4cA4 ALA 45 H -0.58 0.27 0.16 -0.55 8.40 7.70 1x4cA4 ALA 45 HA -0.48 0.23 1.01 -0.75 4.34 4.35 1x4cA4 ALA 45 HB3 -0.23 -0.02 -0.07 -0.04 1.41 1.05 1x4cA4 ASP 46 H -0.34 0.41 0.26 -0.55 8.40 8.17 1x4cA4 ASP 46 HA -0.24 0.01 0.60 -0.75 4.63 4.25 1x4cA4 ASP 46 HB2 -0.62 0.05 -0.35 -0.04 2.71 1.75 1x4cA4 ASP 46 HB3 -0.28 -0.03 -0.02 -0.04 2.70 2.33 1x4cA4 VAL 47 H -0.10 0.21 0.25 -0.55 8.24 8.06 1x4cA4 VAL 47 HA -0.02 0.13 1.14 -0.75 4.13 4.62 1x4cA4 VAL 47 HB 0.02 0.28 0.11 -0.04 2.12 2.48 1x4cA4 VAL 47 HG13 0.02 -0.03 -0.42 -0.04 0.97 0.49 1x4cA4 VAL 47 HG23 0.07 -0.03 0.05 -0.04 0.95 1.01 1x4cA4 TYR 48 H 0.23 0.67 0.28 -0.55 8.29 8.92 1x4cA4 TYR 48 HA 0.02 0.21 0.90 -0.75 4.56 4.93 1x4cA4 TYR 48 HB2 -0.00 -0.06 -0.00 -0.04 3.06 2.96 1x4cA4 TYR 48 HB3 0.01 0.02 0.06 -0.04 2.98 3.02 1x4cA4 TYR 48 HD2 0.00 0.01 -0.18 -0.04 7.15 6.94 1x4cA4 TYR 48 HE2 0.01 0.01 -0.11 -0.04 6.85 6.71 1x4cA4 ARG 49 H 0.13 0.19 0.12 -0.55 8.46 8.36 1x4cA4 ARG 49 HA 0.05 0.19 0.59 -0.75 4.34 4.42 1x4cA4 ARG 49 HB2 0.06 -0.02 0.18 -0.04 1.90 2.07 1x4cA4 ARG 49 HB3 0.05 0.04 0.25 -0.04 1.80 2.09 1x4cA4 ARG 49 HG2 0.03 0.06 0.10 -0.04 1.67 1.82 1x4cA4 ARG 49 HG3 0.04 -0.01 0.04 -0.04 1.67 1.70 1x4cA4 ARG 49 HD2 0.03 -0.01 0.05 -0.04 3.22 3.25 1x4cA4 ARG 49 HD3 0.03 -0.00 0.10 -0.04 3.22 3.30 1x4cA4 ASP 50 H 0.10 0.17 -0.87 -0.55 8.40 7.25 1x4cA4 ASP 50 HA 0.02 0.25 0.77 -0.75 4.63 4.92 1x4cA4 ASP 50 HB2 0.03 -0.11 -0.12 -0.04 2.71 2.47 1x4cA4 ASP 50 HB3 -0.00 0.04 0.08 -0.04 2.70 2.78 1x4cA4 GLY 51 H 0.04 0.19 0.01 -0.55 8.43 8.12 1x4cA4 GLY 51 HA2 0.00 0.18 0.20 -0.51 4.01 3.88 1x4cA4 GLY 51 HA3 0.00 0.15 0.48 -0.51 4.01 4.13 1x4cA4 THR 52 H 0.06 0.06 -0.01 -0.55 8.28 7.85 1x4cA4 THR 52 HA 0.00 0.18 0.82 -0.75 4.39 4.64 1x4cA4 THR 52 HB -0.02 0.07 0.20 -0.04 4.32 4.53 1x4cA4 THR 52 HG23 -0.03 0.04 -0.07 -0.04 1.22 1.11 1x4cA4 GLY 53 H 0.05 0.64 0.35 -0.55 8.43 8.92 1x4cA4 GLY 53 HA2 0.23 -0.04 0.64 -0.51 4.01 4.33 1x4cA4 GLY 53 HA3 0.03 0.04 0.43 -0.51 4.01 4.00 1x4cA4 VAL 54 H 0.02 0.60 0.33 -0.55 8.24 8.64 1x4cA4 VAL 54 HA 0.03 0.29 1.16 -0.75 4.13 4.86 1x4cA4 VAL 54 HB 0.13 0.05 -0.01 -0.04 2.12 2.25 1x4cA4 VAL 54 HG13 0.16 -0.01 -0.10 -0.04 0.97 0.99 1x4cA4 VAL 54 HG23 0.15 -0.03 -0.00 -0.04 0.95 1.03 1x4cA4 VAL 55 H -0.05 0.53 0.31 -0.55 8.24 8.47 1x4cA4 VAL 55 HA -0.29 0.31 1.05 -0.75 4.13 4.44 1x4cA4 VAL 55 HB -0.29 0.01 -0.00 -0.04 2.12 1.80 1x4cA4 VAL 55 HG13 -0.54 0.02 -0.02 -0.04 0.97 0.39 1x4cA4 VAL 55 HG23 -0.10 -0.04 -0.32 -0.04 0.95 0.44 1x4cA4 GLU 56 H -0.20 0.58 0.32 -0.55 8.60 8.75 1x4cA4 GLU 56 HA -0.09 0.37 1.18 -0.75 4.29 5.00 1x4cA4 GLU 56 HB2 0.15 -0.05 -0.12 -0.04 2.09 2.03 1x4cA4 GLU 56 HB3 0.07 -0.15 0.12 -0.04 1.99 2.00 1x4cA4 GLU 56 HG2 0.05 0.18 -0.19 -0.04 2.34 2.34 1x4cA4 GLU 56 HG3 0.05 -0.18 -0.56 -0.04 2.34 1.61 1x4cA4 PHE 57 H 0.00 0.38 0.19 -0.55 8.34 8.35 1x4cA4 PHE 57 HA 0.05 0.06 0.82 -0.75 4.62 4.79 1x4cA4 PHE 57 HB2 0.05 -0.04 0.02 -0.04 3.15 3.14 1x4cA4 PHE 57 HB3 0.05 0.02 0.03 -0.04 3.06 3.11 1x4cA4 PHE 57 HD2 0.06 0.03 -0.16 -0.04 7.28 7.17 1x4cA4 PHE 57 HE2 0.08 0.11 -0.14 -0.04 7.38 7.39 1x4cA4 PHE 57 HZ 0.09 0.03 -0.07 -0.04 7.32 7.33 1x4cA4 VAL 58 H 0.13 0.24 0.15 -0.55 8.24 8.21 1x4cA4 VAL 58 HA 0.06 0.09 0.30 -0.75 4.13 3.82 1x4cA4 VAL 58 HB 0.05 0.03 0.02 -0.04 2.12 2.18 1x4cA4 VAL 58 HG13 0.08 -0.04 -0.12 -0.04 0.97 0.86 1x4cA4 VAL 58 HG23 0.04 -0.00 -0.08 -0.04 0.95 0.86 1x4cA4 ARG 59 H 0.14 0.09 -0.45 -0.55 8.46 7.69 1x4cA4 ARG 59 HA 0.05 0.21 0.96 -0.75 4.34 4.81 1x4cA4 ARG 59 HB2 0.04 -0.03 0.14 -0.04 1.90 2.01 1x4cA4 ARG 59 HB3 0.02 -0.06 0.04 -0.04 1.80 1.76 1x4cA4 ARG 59 HG2 0.02 0.04 -0.01 -0.04 1.67 1.69 1x4cA4 ARG 59 HG3 0.04 0.01 -0.29 -0.04 1.67 1.39 1x4cA4 ARG 59 HD2 0.02 0.05 -0.03 -0.04 3.22 3.22 1x4cA4 ARG 59 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.16 1x4cA4 LYS 60 H 0.06 0.29 0.08 -0.55 8.42 8.29 1x4cA4 LYS 60 HA 0.10 0.07 0.34 -0.75 4.32 4.08 1x4cA4 LYS 60 HB2 0.05 0.09 0.14 -0.04 1.87 2.10 1x4cA4 LYS 60 HB3 0.03 0.00 0.05 -0.04 1.79 1.84 1x4cA4 LYS 60 HG2 0.05 -0.08 -0.01 -0.04 1.46 1.38 1x4cA4 LYS 60 HG3 0.05 -0.00 0.02 -0.04 1.46 1.49 1x4cA4 LYS 60 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1x4cA4 LYS 60 HD3 0.03 0.03 -0.06 -0.04 1.68 1.64 1x4cA4 LYS 60 HE2 0.03 0.03 -0.05 -0.04 2.99 2.96 1x4cA4 LYS 60 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1x4cA4 GLU 61 H 0.02 0.07 -0.36 -0.55 8.60 7.78 1x4cA4 GLU 61 HA 0.01 0.05 0.31 -0.75 4.29 3.90 1x4cA4 GLU 61 HB2 -0.00 -0.05 0.06 -0.04 2.09 2.06 1x4cA4 GLU 61 HB3 -0.04 0.07 0.00 -0.04 1.99 1.99 1x4cA4 GLU 61 HG2 -0.03 0.05 -0.02 -0.04 2.34 2.30 1x4cA4 GLU 61 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 1x4cA4 ASP 62 H -0.04 0.26 -0.16 -0.55 8.40 7.91 1x4cA4 ASP 62 HA -0.16 0.21 0.37 -0.75 4.63 4.29 1x4cA4 ASP 62 HB2 -0.33 -0.02 -0.10 -0.04 2.71 2.22 1x4cA4 ASP 62 HB3 -0.26 -0.03 -0.65 -0.04 2.70 1.73 1x4cA4 MET 63 H -0.07 0.32 -0.27 -0.55 8.47 7.90 1x4cA4 MET 63 HA -0.29 0.02 0.40 -0.75 4.52 3.89 1x4cA4 MET 63 HB2 0.32 -0.01 0.10 -0.04 2.15 2.52 1x4cA4 MET 63 HB3 0.10 0.06 0.19 -0.04 2.03 2.34 1x4cA4 MET 63 HG2 0.19 -0.02 -0.24 -0.04 2.63 2.52 1x4cA4 MET 63 HG3 0.39 0.03 -0.19 -0.04 2.56 2.74 1x4cA4 MET 63 HE3 0.06 0.01 -0.13 -0.04 2.10 2.01 1x4cA4 THR 64 H 0.02 0.57 0.02 -0.55 8.28 8.34 1x4cA4 THR 64 HA 0.02 0.01 0.31 -0.75 4.39 3.98 1x4cA4 THR 64 HB 0.03 0.10 0.02 -0.04 4.32 4.42 1x4cA4 THR 64 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.19 1x4cA4 TYR 65 H 0.03 0.25 -0.84 -0.55 8.29 7.18 1x4cA4 TYR 65 HA -0.05 0.09 0.66 -0.75 4.56 4.51 1x4cA4 TYR 65 HB2 -0.07 -0.02 0.05 -0.04 3.06 2.98 1x4cA4 TYR 65 HB3 -0.14 0.13 0.19 -0.04 2.98 3.11 1x4cA4 TYR 65 HD2 -0.08 0.00 -0.07 -0.04 7.15 6.96 1x4cA4 TYR 65 HE2 -0.03 -0.01 -0.13 -0.04 6.85 6.63 1x4cA4 ALA 66 H -0.09 0.58 0.09 -0.55 8.40 8.43 1x4cA4 ALA 66 HA -0.07 -0.05 0.49 -0.75 4.34 3.95 1x4cA4 ALA 66 HB3 -0.08 0.02 0.12 -0.04 1.41 1.43 1x4cA4 VAL 67 H -0.02 0.45 -0.25 -0.55 8.24 7.87 1x4cA4 VAL 67 HA 0.02 0.15 0.20 -0.75 4.13 3.75 1x4cA4 VAL 67 HB 0.01 0.03 0.01 -0.04 2.12 2.13 1x4cA4 VAL 67 HG13 0.07 -0.07 -0.26 -0.04 0.97 0.66 1x4cA4 VAL 67 HG23 0.00 0.03 -0.12 -0.04 0.95 0.82 1x4cA4 ARG 68 H -0.13 0.07 -0.79 -0.55 8.46 7.07 1x4cA4 ARG 68 HA -0.07 0.13 0.66 -0.75 4.34 4.30 1x4cA4 ARG 68 HB2 -0.21 0.05 0.20 -0.04 1.90 1.90 1x4cA4 ARG 68 HB3 -0.11 -0.05 0.01 -0.04 1.80 1.61 1x4cA4 ARG 68 HG2 -0.04 -0.06 0.01 -0.04 1.67 1.54 1x4cA4 ARG 68 HG3 -0.04 0.11 0.02 -0.04 1.67 1.72 1x4cA4 ARG 68 HD2 0.00 0.12 0.02 -0.04 3.22 3.32 1x4cA4 ARG 68 HD3 -0.03 -0.06 0.04 -0.04 3.22 3.13 1x4cA4 LYS 69 H -0.39 0.58 0.08 -0.55 8.42 8.14 1x4cA4 LYS 69 HA -0.15 0.16 0.79 -0.75 4.32 4.36 1x4cA4 LYS 69 HB2 -0.80 0.05 0.12 -0.04 1.87 1.20 1x4cA4 LYS 69 HB3 -0.20 -0.04 -0.02 -0.04 1.79 1.49 1x4cA4 LYS 69 HG2 -0.29 0.00 -0.13 -0.04 1.46 1.00 1x4cA4 LYS 69 HG3 -0.90 0.00 0.01 -0.04 1.46 0.53 1x4cA4 LYS 69 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1x4cA4 LYS 69 HD3 -0.07 0.01 0.01 -0.04 1.68 1.58 1x4cA4 LYS 69 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 1x4cA4 LYS 69 HE3 0.15 -0.01 -0.01 -0.04 2.99 3.07 1x4cA4 LEU 70 H -0.16 0.09 0.12 -0.55 8.37 7.88 1x4cA4 LEU 70 HA 0.10 0.05 0.57 -0.75 4.35 4.31 1x4cA4 LEU 70 HB2 0.09 -0.00 0.29 -0.04 1.64 1.97 1x4cA4 LEU 70 HB3 0.22 -0.06 0.11 -0.04 1.64 1.87 1x4cA4 LEU 70 HG 0.02 -0.04 0.02 -0.04 1.64 1.61 1x4cA4 LEU 70 HD13 0.18 0.01 0.04 -0.04 0.93 1.12 1x4cA4 LEU 70 HD23 0.07 0.03 -0.10 -0.04 0.89 0.85 1x4cA4 ASP 71 H 0.01 0.48 -0.71 -0.55 8.40 7.63 1x4cA4 ASP 71 HA 0.03 -0.04 0.87 -0.75 4.63 4.74 1x4cA4 ASP 71 HB2 0.01 0.05 0.08 -0.04 2.71 2.81 1x4cA4 ASP 71 HB3 -0.02 0.09 -0.29 -0.04 2.70 2.44 1x4cA4 ASN 72 H 0.04 0.25 0.33 -0.55 8.53 8.60 1x4cA4 ASN 72 HA 0.05 0.06 0.19 -0.75 4.76 4.30 1x4cA4 ASN 72 HB2 0.00 -0.04 -0.38 -0.04 2.88 2.43 1x4cA4 ASN 72 HB3 -0.01 0.07 0.42 -0.04 2.79 3.23 1x4cA4 ASN 72 HD21 -0.02 0.04 0.02 -0.04 7.03 7.03 1x4cA4 ASN 72 HD22 -0.02 -0.05 -0.00 -0.04 7.74 7.63 1x4cA4 THR 73 H 0.09 0.20 0.07 -0.55 8.28 8.09 1x4cA4 THR 73 HA 0.11 0.20 0.87 -0.75 4.39 4.82 1x4cA4 THR 73 HB 0.15 -0.02 0.04 -0.04 4.32 4.45 1x4cA4 THR 73 HG23 0.08 -0.01 -0.19 -0.04 1.22 1.06 1x4cA4 LYS 74 H 0.22 0.17 0.09 -0.55 8.42 8.34 1x4cA4 LYS 74 HA 0.21 0.02 0.26 -0.75 4.32 4.05 1x4cA4 LYS 74 HB2 0.41 0.02 0.02 -0.04 1.87 2.27 1x4cA4 LYS 74 HB3 0.17 0.01 0.13 -0.04 1.79 2.06 1x4cA4 LYS 74 HG2 -0.01 0.05 -0.48 -0.04 1.46 0.98 1x4cA4 LYS 74 HG3 -0.11 -0.03 -0.18 -0.04 1.46 1.10 1x4cA4 LYS 74 HD2 0.08 0.01 -0.05 -0.04 1.69 1.69 1x4cA4 LYS 74 HD3 -0.00 0.00 -0.16 -0.04 1.68 1.49 1x4cA4 LYS 74 HE2 -0.04 -0.01 -0.09 -0.04 2.99 2.80 1x4cA4 LYS 74 HE3 0.08 0.00 -0.06 -0.04 2.99 2.97 1x4cA4 PHE 75 H 0.14 0.69 0.27 -0.55 8.34 8.89 1x4cA4 PHE 75 HA 0.00 0.14 0.77 -0.75 4.62 4.77 1x4cA4 PHE 75 HB2 -0.51 0.01 0.00 -0.04 3.15 2.61 1x4cA4 PHE 75 HB3 -0.15 0.18 0.19 -0.04 3.06 3.23 1x4cA4 PHE 75 HD2 -0.20 0.02 -0.12 -0.04 7.28 6.94 1x4cA4 PHE 75 HE2 -0.02 -0.02 -0.30 -0.04 7.38 7.01 1x4cA4 PHE 75 HZ -0.03 -0.20 -0.21 -0.04 7.32 6.84 1x4cA4 ARG 76 H -0.48 0.20 0.15 -0.55 8.46 7.78 1x4cA4 ARG 76 HA -0.40 0.39 1.06 -0.75 4.34 4.63 1x4cA4 ARG 76 HB2 -0.16 -0.01 -0.10 -0.04 1.90 1.58 1x4cA4 ARG 76 HB3 -0.22 -0.03 0.04 -0.04 1.80 1.55 1x4cA4 ARG 76 HG2 -0.20 0.12 -0.21 -0.04 1.67 1.34 1x4cA4 ARG 76 HG3 -0.16 0.11 -0.26 -0.04 1.67 1.32 1x4cA4 ARG 76 HD2 -0.08 -0.02 -0.08 -0.04 3.22 3.00 1x4cA4 ARG 76 HD3 -0.09 -0.05 -0.08 -0.04 3.22 2.97 1x4cA4 SER 77 H -0.35 0.61 0.15 -0.55 8.46 8.33 1x4cA4 SER 77 HA -0.29 0.18 0.71 -0.75 4.49 4.32 1x4cA4 SER 77 HB2 -0.18 -0.00 0.11 -0.04 3.95 3.84 1x4cA4 SER 77 HB3 0.02 0.06 -0.09 -0.04 3.93 3.88 1x4cA4 HIS 78 H -0.12 0.13 0.16 -0.55 8.41 8.03 1x4cA4 HIS 78 HA -0.07 0.16 0.37 -0.75 4.63 4.34 1x4cA4 HIS 78 HB2 -0.05 0.07 0.05 -0.04 3.26 3.29 1x4cA4 HIS 78 HB3 -0.07 0.01 0.12 -0.04 3.20 3.22 1x4cA4 HIS 78 HD2 -0.04 0.06 -0.20 -0.04 6.97 6.74 1x4cA4 HIS 78 HE1 -0.04 0.01 0.04 -0.04 7.75 7.71 1x4cA4 GLU 79 H -0.65 0.00 -0.28 -0.55 8.60 7.13 1x4cA4 GLU 79 HA -0.04 0.14 0.42 -0.75 4.29 4.05 1x4cA4 GLU 79 HB2 -0.26 -0.10 0.03 -0.04 2.09 1.73 1x4cA4 GLU 79 HB3 -0.11 0.05 0.02 -0.04 1.99 1.91 1x4cA4 GLU 79 HG2 -0.36 -0.04 0.02 -0.04 2.34 1.91 1x4cA4 GLU 79 HG3 -0.12 0.01 0.03 -0.04 2.34 2.22 1x4cA4 GLY 80 H -0.16 0.27 -0.53 -0.55 8.43 7.46 1x4cA4 GLY 80 HA2 -0.09 0.09 0.23 -0.51 4.01 3.72 1x4cA4 GLY 80 HA3 -0.07 0.19 0.78 -0.51 4.01 4.40 1x4cA4 GLU 81 H -0.13 -0.09 -0.23 -0.55 8.60 7.61 1x4cA4 GLU 81 HA -0.08 0.13 0.44 -0.75 4.29 4.02 1x4cA4 GLU 81 HB2 -0.09 -0.08 0.02 -0.04 2.09 1.90 1x4cA4 GLU 81 HB3 -0.06 -0.01 -0.11 -0.04 1.99 1.76 1x4cA4 GLU 81 HG2 -0.05 0.06 0.00 -0.04 2.34 2.32 1x4cA4 GLU 81 HG3 -0.05 0.06 0.04 -0.04 2.34 2.34 1x4cA4 THR 82 H -0.09 0.17 0.21 -0.55 8.28 8.02 1x4cA4 THR 82 HA -0.13 0.42 1.06 -0.75 4.39 4.98 1x4cA4 THR 82 HB -0.13 -0.03 -0.13 -0.04 4.32 3.99 1x4cA4 THR 82 HG23 -0.09 0.03 -0.23 -0.04 1.22 0.88 1x4cA4 ALA 83 H -0.04 0.69 0.26 -0.55 8.40 8.76 1x4cA4 ALA 83 HA -0.34 0.06 0.63 -0.75 4.34 3.94 1x4cA4 ALA 83 HB3 -0.02 0.02 -0.09 -0.04 1.41 1.28 1x4cA4 TYR 84 H -0.50 0.14 0.09 -0.55 8.29 7.47 1x4cA4 TYR 84 HA 0.04 0.17 0.32 -0.75 4.56 4.34 1x4cA4 TYR 84 HB2 0.01 -0.00 0.07 -0.04 3.06 3.10 1x4cA4 TYR 84 HB3 0.02 0.11 -0.23 -0.04 2.98 2.83 1x4cA4 TYR 84 HD2 0.02 -0.01 -0.10 -0.04 7.15 7.03 1x4cA4 TYR 84 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.80 1x4cA4 ILE 85 H 0.10 0.60 0.38 -0.55 8.25 8.79 1x4cA4 ILE 85 HA 0.01 0.31 0.94 -0.75 4.18 4.68 1x4cA4 ILE 85 HB -0.10 -0.01 0.02 -0.04 1.89 1.76 1x4cA4 ILE 85 HG12 -0.11 -0.01 0.04 -0.04 1.49 1.36 1x4cA4 ILE 85 HG13 -0.02 -0.07 0.07 -0.04 1.21 1.15 1x4cA4 ILE 85 HG23 -0.16 0.02 -0.29 -0.04 0.93 0.46 1x4cA4 ILE 85 HD13 -0.21 -0.00 -0.17 -0.04 0.88 0.46 1x4cA4 ARG 86 H -0.00 0.51 0.39 -0.55 8.46 8.81 1x4cA4 ARG 86 HA 0.02 -0.01 1.01 -0.75 4.34 4.61 1x4cA4 ARG 86 HB2 0.01 -0.01 0.13 -0.04 1.90 1.98 1x4cA4 ARG 86 HB3 0.01 0.04 0.01 -0.04 1.80 1.82 1x4cA4 ARG 86 HG2 0.03 0.00 -0.22 -0.04 1.67 1.43 1x4cA4 ARG 86 HG3 0.02 0.01 -0.05 -0.04 1.67 1.60 1x4cA4 ARG 86 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1x4cA4 ARG 86 HD3 0.01 0.05 -0.08 -0.04 3.22 3.16 1x4cA4 VAL 87 H 0.02 0.21 0.24 -0.55 8.24 8.16 1x4cA4 VAL 87 HA 0.04 0.36 0.97 -0.75 4.13 4.74 1x4cA4 VAL 87 HB 0.06 0.15 0.08 -0.04 2.12 2.37 1x4cA4 VAL 87 HG13 0.13 -0.05 -0.20 -0.04 0.97 0.81 1x4cA4 VAL 87 HG23 0.07 -0.06 -0.24 -0.04 0.95 0.68 1x4cA4 LYS 88 H 0.05 0.43 0.30 -0.55 8.42 8.64 1x4cA4 LYS 88 HA 0.03 0.17 0.76 -0.75 4.32 4.53 1x4cA4 LYS 88 HB2 0.02 0.05 0.05 -0.04 1.87 1.95 1x4cA4 LYS 88 HB3 0.02 0.05 -0.21 -0.04 1.79 1.61 1x4cA4 LYS 88 HG2 0.02 -0.05 0.04 -0.04 1.46 1.43 1x4cA4 LYS 88 HG3 0.02 0.05 -0.30 -0.04 1.46 1.19 1x4cA4 LYS 88 HD2 0.01 0.05 -0.09 -0.04 1.69 1.62 1x4cA4 LYS 88 HD3 0.01 -0.02 -0.14 -0.04 1.68 1.49 1x4cA4 LYS 88 HE2 0.01 0.03 -0.09 -0.04 2.99 2.89 1x4cA4 LYS 88 HE3 0.00 0.03 -0.07 -0.04 2.99 2.91 1x4cA4 VAL 89 H 0.04 0.19 0.10 -0.55 8.24 8.01 1x4cA4 VAL 89 HA 0.07 0.02 0.50 -0.75 4.13 3.97 1x4cA4 VAL 89 HB 0.05 -0.02 0.01 -0.04 2.12 2.12 1x4cA4 VAL 89 HG13 0.03 0.01 0.02 -0.04 0.97 0.98 1x4cA4 VAL 89 HG23 0.05 0.03 -0.19 -0.04 0.95 0.79 1x4cA4 ASP 90 H 0.05 0.50 0.57 -0.55 8.40 8.97 1x4cA4 ASP 90 HA 0.03 -0.04 0.38 -0.75 4.63 4.24 1x4cA4 ASP 90 HB2 0.04 -0.10 -0.13 -0.04 2.71 2.48 1x4cA4 ASP 90 HB3 0.04 -0.03 0.17 -0.04 2.70 2.83 1x4cA4 GLY 91 H 0.02 0.09 0.23 -0.55 8.43 8.22 1x4cA4 GLY 91 HA2 0.01 0.18 0.88 -0.51 4.01 4.57 1x4cA4 GLY 91 HA3 0.01 0.05 0.35 -0.51 4.01 3.91 1x4cA4 PRO 92 HA 0.01 0.05 0.44 -0.51 4.44 4.43 1x4cA4 PRO 92 HB2 0.01 0.01 -0.07 -0.04 2.28 2.18 1x4cA4 PRO 92 HB3 0.01 0.02 0.12 -0.04 2.02 2.12 1x4cA4 PRO 92 HG2 0.01 -0.13 0.17 -0.04 2.03 2.03 1x4cA4 PRO 92 HG3 0.01 0.24 0.21 -0.04 2.03 2.45 1x4cA4 PRO 92 HD2 0.01 0.06 0.31 -0.04 3.68 4.02 1x4cA4 PRO 92 HD3 0.01 0.31 0.32 -0.04 3.65 4.25 1x4cA4 ARG 93 H 0.01 0.09 -0.01 -0.55 8.46 7.99 1x4cA4 ARG 93 HA 0.00 0.01 0.35 -0.75 4.34 3.95 1x4cA4 ARG 93 HB2 0.00 0.13 -0.55 -0.04 1.90 1.45 1x4cA4 ARG 93 HB3 0.00 -0.02 0.15 -0.04 1.80 1.90 1x4cA4 ARG 93 HG2 0.00 -0.01 -0.05 -0.04 1.67 1.57 1x4cA4 ARG 93 HG3 -0.00 0.01 -0.01 -0.04 1.67 1.63 1x4cA4 ARG 93 HD2 0.00 -0.02 -0.12 -0.04 3.22 3.03 1x4cA4 ARG 93 HD3 0.00 0.02 -0.10 -0.04 3.22 3.10 1x4cA4 SER 94 H 0.00 0.13 0.11 -0.55 8.46 8.16 1x4cA4 SER 94 HA 0.01 0.23 0.77 -0.75 4.49 4.75 1x4cA4 SER 94 HB2 0.01 -0.05 0.09 -0.04 3.95 3.96 1x4cA4 SER 94 HB3 0.01 0.00 0.03 -0.04 3.93 3.93 1x4cA4 PRO 95 HA 0.05 0.13 0.33 -0.51 4.44 4.44 1x4cA4 PRO 95 HB2 0.04 -0.02 0.03 -0.04 2.28 2.29 1x4cA4 PRO 95 HB3 0.03 0.05 0.09 -0.04 2.02 2.15 1x4cA4 PRO 95 HG2 0.03 -0.01 0.00 -0.04 2.03 2.01 1x4cA4 PRO 95 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1x4cA4 PRO 95 HD2 0.02 0.04 0.22 -0.04 3.68 3.92 1x4cA4 PRO 95 HD3 0.02 0.25 0.21 -0.04 3.65 4.09 1x4cA4 SER 96 H 0.03 -0.04 -0.61 -0.55 8.46 7.30 1x4cA4 SER 96 HA 0.06 -0.08 0.35 -0.75 4.49 4.07 1x4cA4 SER 96 HB2 0.02 -0.08 0.06 -0.04 3.95 3.92 1x4cA4 SER 96 HB3 0.02 0.07 0.06 -0.04 3.93 4.04 1x4cA4 TYR 97 H 0.17 -0.01 0.22 -0.55 8.29 8.12 1x4cA4 TYR 97 HA -0.00 0.18 0.45 -0.75 4.56 4.44 1x4cA4 TYR 97 HB2 -0.00 0.03 0.17 -0.04 3.06 3.22 1x4cA4 TYR 97 HB3 -0.00 -0.08 0.05 -0.04 2.98 2.91 1x4cA4 TYR 97 HD2 -0.00 0.04 -0.02 -0.04 7.15 7.13 1x4cA4 TYR 97 HE2 -0.00 0.01 0.00 -0.04 6.85 6.82 1x4cA4 GLY 98 H -0.07 0.15 0.02 -0.55 8.43 7.99 1x4cA4 GLY 98 HA2 0.02 0.15 0.74 -0.51 4.01 4.42 1x4cA4 GLY 98 HA3 -0.06 0.03 0.31 -0.51 4.01 3.78 1x4cA4 ARG 99 H 0.08 0.15 0.01 -0.55 8.46 8.13 1x4cA4 ARG 99 HA 0.09 0.11 0.67 -0.75 4.34 4.45 1x4cA4 ARG 99 HB2 0.07 -0.03 0.12 -0.04 1.90 2.01 1x4cA4 ARG 99 HB3 0.04 0.02 -0.00 -0.04 1.80 1.81 1x4cA4 ARG 99 HG2 0.03 0.00 -0.01 -0.04 1.67 1.66 1x4cA4 ARG 99 HG3 0.06 0.05 0.06 -0.04 1.67 1.80 1x4cA4 ARG 99 HD2 0.09 -0.05 -0.02 -0.04 3.22 3.19 1x4cA4 ARG 99 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 1x4cA4 SER 100 H 0.04 0.30 0.26 -0.55 8.46 8.51 1x4cA4 SER 100 HA 0.02 0.06 0.51 -0.75 4.49 4.33 1x4cA4 SER 100 HB2 0.01 0.01 -0.44 -0.04 3.95 3.48 1x4cA4 SER 100 HB3 0.01 0.02 -0.13 -0.04 3.93 3.78 1x4cA4 ARG 101 H 0.01 0.24 0.18 -0.55 8.46 8.34 1x4cA4 ARG 101 HA 0.01 0.18 0.81 -0.75 4.34 4.58 1x4cA4 ARG 101 HB2 0.01 -0.06 -0.10 -0.04 1.90 1.71 1x4cA4 ARG 101 HB3 0.01 0.00 -0.09 -0.04 1.80 1.68 1x4cA4 ARG 101 HG2 0.01 0.15 0.09 -0.04 1.67 1.88 1x4cA4 ARG 101 HG3 0.01 -0.03 -0.04 -0.04 1.67 1.57 1x4cA4 ARG 101 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1x4cA4 ARG 101 HD3 0.01 -0.01 0.05 -0.04 3.22 3.22 1x4cA4 SER 102 H 0.01 0.28 0.18 -0.55 8.46 8.38 1x4cA4 SER 102 HA 0.00 0.08 0.70 -0.75 4.49 4.51 1x4cA4 SER 102 HB2 0.00 -0.04 -0.10 -0.04 3.95 3.78 1x4cA4 SER 102 HB3 0.00 0.15 -0.01 -0.04 3.93 4.03 1x4cA4 SER 103 H 0.00 0.11 0.15 -0.55 8.46 8.18 1x4cA4 SER 103 HA 0.00 0.16 0.73 -0.75 4.49 4.63 1x4cA4 SER 103 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 1x4cA4 SER 103 HB3 0.00 0.03 0.02 -0.04 3.93 3.94 1x4cA4 GLY 104 H 0.00 0.08 0.02 -0.55 8.43 7.99 1x4cA4 GLY 104 HA2 0.00 0.11 0.53 -0.51 4.01 4.14 1x4cA4 GLY 104 HA3 0.00 0.05 0.36 -0.51 4.01 3.91 1x4cA4 PRO 105 HA 0.00 0.05 0.42 -0.51 4.44 4.40 1x4cA4 PRO 105 HB2 0.00 0.00 0.00 -0.04 2.28 2.25 1x4cA4 PRO 105 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 1x4cA4 PRO 105 HG2 0.00 0.10 -0.12 -0.04 2.03 1.97 1x4cA4 PRO 105 HG3 0.00 0.02 -0.02 -0.04 2.03 1.99 1x4cA4 PRO 105 HD2 0.00 0.17 0.07 -0.04 3.68 3.88 1x4cA4 PRO 105 HD3 0.00 0.03 0.03 -0.04 3.65 3.67 1x4cA4 SER 106 H 0.00 0.06 0.11 -0.55 8.46 8.08 1x4cA4 SER 106 HA 0.00 0.21 0.70 -0.75 4.49 4.65 1x4cA4 SER 106 HB2 0.00 0.05 0.10 -0.04 3.95 4.06 1x4cA4 SER 106 HB3 0.00 -0.02 0.25 -0.04 3.93 4.12 1x4cA4 SER 107 H 0.00 0.13 0.17 -0.55 8.46 8.21 1x4cA4 SER 107 HA 0.00 0.26 0.78 -0.75 4.49 4.78 1x4cA4 SER 107 HB2 0.00 0.08 -0.12 -0.04 3.95 3.87 1x4cA4 SER 107 HB3 0.00 -0.00 -0.01 -0.04 3.93 3.88 1x4cA4 GLY 108 H 0.00 0.16 0.05 -0.55 8.43 8.09 1x4cA4 GLY 108 HA2 0.00 0.24 0.70 -0.51 4.01 4.44 1x4cA4 GLY 108 HA3 0.00 0.07 0.17 -0.51 4.01 3.74