============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 2 1.000 11.478 12.093 11.698 -99.200 -91.000 PHE 5 1.000 7.920 2.610 19.467 -99.200 -91.000 TRP 14 1.040 5.152 0.707 15.499 -99.200 -91.000 TRP6 14 1.020 7.032 -0.206 14.345 -99.200 -91.000 TYR 19 0.840 5.410 -10.611 12.043 -99.200 -91.000 TYR 22 0.840 5.595 -5.873 8.501 -99.200 -91.000 PHE 34 1.000 21.298 -17.927 5.385 -99.200 -91.000 TYR 35 0.840 20.161 -9.409 7.370 -99.200 -91.000 PHE 71 1.000 13.206 -4.560 2.928 -99.200 -91.000 PHE 83 1.000 18.008 5.082 18.932 -99.200 -91.000 TYR 90 0.840 29.089 4.024 9.467 -99.200 -91.000 PHE 95 1.000 38.472 9.445 8.232 -99.200 -91.000 PHE 111 1.000 33.759 14.029 15.291 -99.200 -91.000 PHE 118 1.000 32.038 9.109 6.299 -99.200 -91.000 TYR 126 0.840 28.257 -1.614 -2.762 -99.200 -91.000 TYR 128 0.840 19.087 -6.980 2.269 -99.200 -91.000 PHE 138 1.000 22.329 -1.035 18.748 -99.200 -91.000 PHE 147 1.000 20.447 4.535 10.107 -99.200 -91.000 TYR 157 0.840 9.080 -5.559 15.983 -99.200 -91.000 TYR 163 0.840 19.538 -18.638 15.348 -99.200 -91.000 PHE 164 1.000 21.159 -14.365 17.153 -99.200 -91.000 TYR 178 0.840 23.330 6.016 5.831 -99.200 -91.000 TYR 179 0.840 21.802 15.556 4.473 -99.200 -91.000 PHE 199 1.000 14.281 12.769 4.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r4bA1 THR 45 HA 0.05 -0.08 0.18 -0.75 4.39 3.78 1r4bA1 THR 45 HB -0.06 -0.02 0.03 -0.04 4.32 4.24 1r4bA1 THR 45 HG23 -0.03 -0.01 -0.30 -0.04 1.22 0.84 1r4bA1 PHE 46 H 0.24 0.10 0.02 -0.55 8.34 8.15 1r4bA1 PHE 46 HA -0.08 0.23 0.66 -0.75 4.62 4.67 1r4bA1 PHE 46 HB2 -0.07 -0.04 -0.01 -0.04 3.15 2.99 1r4bA1 PHE 46 HB3 -0.10 0.02 -0.33 -0.04 3.06 2.61 1r4bA1 PHE 46 HD2 -0.05 0.03 -0.14 -0.04 7.28 7.08 1r4bA1 PHE 46 HE2 -0.02 -0.00 -0.36 -0.04 7.38 6.96 1r4bA1 PHE 46 HZ 0.04 0.01 -0.14 -0.04 7.32 7.19 1r4bA1 THR 47 H -0.12 0.70 0.22 -0.55 8.28 8.53 1r4bA1 THR 47 HA -0.16 0.03 0.51 -0.75 4.39 4.01 1r4bA1 THR 47 HB -0.33 0.13 0.23 -0.04 4.32 4.32 1r4bA1 THR 47 HG23 -0.75 -0.04 -0.21 -0.04 1.22 0.19 1r4bA1 GLU 48 H -0.17 0.20 0.20 -0.55 8.60 8.28 1r4bA1 GLU 48 HA -0.12 0.22 1.06 -0.75 4.29 4.69 1r4bA1 GLU 48 HB2 0.00 0.05 -0.04 -0.04 2.09 2.06 1r4bA1 GLU 48 HB3 -0.01 -0.03 0.13 -0.04 1.99 2.03 1r4bA1 GLU 48 HG2 0.10 -0.04 -0.41 -0.04 2.34 1.96 1r4bA1 GLU 48 HG3 0.26 0.08 -0.01 -0.04 2.34 2.63 1r4bA1 PHE 49 H 0.02 0.31 0.17 -0.55 8.34 8.29 1r4bA1 PHE 49 HA 0.01 0.04 0.68 -0.75 4.62 4.61 1r4bA1 PHE 49 HB2 0.05 0.17 0.12 -0.04 3.15 3.45 1r4bA1 PHE 49 HB3 0.04 -0.15 -0.02 -0.04 3.06 2.89 1r4bA1 PHE 49 HD2 -0.05 0.01 -0.00 -0.04 7.28 7.19 1r4bA1 PHE 49 HE2 -0.45 0.04 -0.05 -0.04 7.38 6.88 1r4bA1 PHE 49 HZ -0.44 0.04 -0.03 -0.04 7.32 6.84 1r4bA1 THR 50 H 0.15 0.08 0.23 -0.55 8.28 8.20 1r4bA1 THR 50 HA 0.07 0.22 0.86 -0.75 4.39 4.79 1r4bA1 THR 50 HB 0.03 0.00 0.13 -0.04 4.32 4.44 1r4bA1 THR 50 HG23 0.04 0.06 -0.11 -0.04 1.22 1.17 1r4bA1 ASN 51 H 0.14 0.07 0.07 -0.55 8.53 8.27 1r4bA1 ASN 51 HA 0.04 0.22 0.88 -0.75 4.76 5.14 1r4bA1 ASN 51 HB2 0.03 0.18 0.05 -0.04 2.88 3.10 1r4bA1 ASN 51 HB3 0.06 0.01 0.02 -0.04 2.79 2.84 1r4bA1 ASN 51 HD21 0.02 0.02 0.03 -0.04 7.03 7.07 1r4bA1 ASN 51 HD22 0.02 0.15 0.08 -0.04 7.74 7.94 1r4bA1 VAL 52 H 0.02 0.27 0.12 -0.55 8.24 8.10 1r4bA1 VAL 52 HA 0.02 0.07 0.35 -0.75 4.13 3.82 1r4bA1 VAL 52 HB 0.01 -0.00 0.12 -0.04 2.12 2.20 1r4bA1 VAL 52 HG13 0.01 0.02 -0.10 -0.04 0.97 0.86 1r4bA1 VAL 52 HG23 0.00 0.03 0.05 -0.04 0.95 1.00 1r4bA1 GLU 53 H 0.02 0.10 -0.19 -0.55 8.60 7.98 1r4bA1 GLU 53 HA 0.00 0.11 0.29 -0.75 4.29 3.94 1r4bA1 GLU 53 HB2 0.02 -0.05 0.08 -0.04 2.09 2.10 1r4bA1 GLU 53 HB3 0.01 0.08 -0.02 -0.04 1.99 2.02 1r4bA1 GLU 53 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 1r4bA1 GLU 53 HG3 0.01 -0.05 0.04 -0.04 2.34 2.29 1r4bA1 GLU 54 H 0.04 0.07 -0.18 -0.55 8.60 7.98 1r4bA1 GLU 54 HA 0.04 0.11 0.50 -0.75 4.29 4.19 1r4bA1 GLU 54 HB2 0.10 -0.05 0.13 -0.04 2.09 2.23 1r4bA1 GLU 54 HB3 0.21 -0.01 0.07 -0.04 1.99 2.21 1r4bA1 GLU 54 HG2 0.24 0.02 0.01 -0.04 2.34 2.57 1r4bA1 GLU 54 HG3 0.19 0.01 0.06 -0.04 2.34 2.56 1r4bA1 ALA 55 H -0.06 0.53 -0.04 -0.55 8.40 8.29 1r4bA1 ALA 55 HA -1.21 0.06 0.48 -0.75 4.34 2.91 1r4bA1 ALA 55 HB3 -0.09 0.01 0.02 -0.04 1.41 1.31 1r4bA1 LYS 56 H -0.07 0.65 -0.13 -0.55 8.42 8.32 1r4bA1 LYS 56 HA -0.05 -0.02 0.44 -0.75 4.32 3.93 1r4bA1 LYS 56 HB2 -0.02 0.10 0.13 -0.04 1.87 2.04 1r4bA1 LYS 56 HB3 0.00 -0.01 -0.00 -0.04 1.79 1.74 1r4bA1 LYS 56 HG2 0.09 -0.09 0.03 -0.04 1.46 1.45 1r4bA1 LYS 56 HG3 0.03 0.12 0.07 -0.04 1.46 1.64 1r4bA1 LYS 56 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.62 1r4bA1 LYS 56 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 1r4bA1 LYS 56 HE2 0.00 0.02 -0.03 -0.04 2.99 2.95 1r4bA1 LYS 56 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 1r4bA1 LYS 57 H -0.06 0.46 -0.11 -0.55 8.42 8.16 1r4bA1 LYS 57 HA -0.06 0.02 0.52 -0.75 4.32 4.05 1r4bA1 LYS 57 HB2 -0.01 0.12 0.28 -0.04 1.87 2.23 1r4bA1 LYS 57 HB3 0.02 0.02 0.03 -0.04 1.79 1.82 1r4bA1 LYS 57 HG2 -0.02 -0.02 0.09 -0.04 1.46 1.47 1r4bA1 LYS 57 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.46 1r4bA1 LYS 57 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 1r4bA1 LYS 57 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 1r4bA1 LYS 57 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1r4bA1 LYS 57 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1r4bA1 TRP 58 H -0.06 0.54 -0.10 -0.55 7.97 7.81 1r4bA1 TRP 58 HA -0.08 0.05 0.37 -0.75 4.62 4.21 1r4bA1 TRP 58 HB2 0.07 -0.02 0.08 -0.04 3.23 3.32 1r4bA1 TRP 58 HB3 -0.69 0.04 0.14 -0.04 3.23 2.69 1r4bA1 TRP 58 HD1 0.13 0.00 -0.00 -0.04 7.22 7.31 1r4bA1 TRP 58 HE1 0.09 0.03 -0.02 -0.04 10.20 10.26 1r4bA1 TRP 58 HE3 -0.40 0.03 -0.05 -0.04 7.59 7.12 1r4bA1 TRP 58 HZ2 0.13 0.06 0.02 -0.04 7.44 7.60 1r4bA1 TRP 58 HZ3 0.13 -0.05 -0.04 -0.04 7.13 7.12 1r4bA1 TRP 58 HH2 0.20 0.02 -0.09 -0.04 7.19 7.27 1r4bA1 GLY 59 H -0.33 0.59 -0.05 -0.55 8.43 8.10 1r4bA1 GLY 59 HA2 -1.65 0.04 0.41 -0.51 4.01 2.29 1r4bA1 GLY 59 HA3 -2.09 -0.01 0.35 -0.51 4.01 1.74 1r4bA1 ASN 60 H -0.38 0.70 -0.11 -0.55 8.53 8.19 1r4bA1 ASN 60 HA -0.05 -0.04 0.32 -0.75 4.76 4.24 1r4bA1 ASN 60 HB2 -0.11 0.15 0.17 -0.04 2.88 3.04 1r4bA1 ASN 60 HB3 -0.05 -0.03 0.03 -0.04 2.79 2.70 1r4bA1 ASN 60 HD21 0.01 -0.09 -0.01 -0.04 7.03 6.90 1r4bA1 ASN 60 HD22 -0.03 0.01 -0.06 -0.04 7.74 7.62 1r4bA1 ALA 61 H -0.32 0.43 -0.30 -0.55 8.40 7.66 1r4bA1 ALA 61 HA -0.16 0.00 0.41 -0.75 4.34 3.83 1r4bA1 ALA 61 HB3 -0.19 0.03 0.12 -0.04 1.41 1.32 1r4bA1 GLN 62 H -0.71 0.38 -0.18 -0.55 8.47 7.41 1r4bA1 GLN 62 HA -0.35 0.11 0.66 -0.75 4.36 4.02 1r4bA1 GLN 62 HB2 -1.06 0.06 0.26 -0.04 2.15 1.37 1r4bA1 GLN 62 HB3 -0.38 -0.01 0.05 -0.04 2.02 1.64 1r4bA1 GLN 62 HG2 -1.08 0.05 0.07 -0.04 2.40 1.40 1r4bA1 GLN 62 HG3 -0.25 -0.02 0.08 -0.04 2.39 2.17 1r4bA1 GLN 62 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.90 1r4bA1 GLN 62 HE22 -0.15 -0.03 -0.06 -0.04 7.69 7.40 1r4bA1 TYR 63 H -0.40 0.59 0.14 -0.55 8.29 8.06 1r4bA1 TYR 63 HA -1.54 0.02 0.46 -0.75 4.56 2.75 1r4bA1 TYR 63 HB2 -0.02 0.05 0.15 -0.04 3.06 3.19 1r4bA1 TYR 63 HB3 -0.17 0.06 0.16 -0.04 2.98 2.99 1r4bA1 TYR 63 HD2 0.02 0.13 -0.04 -0.04 7.15 7.22 1r4bA1 TYR 63 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.75 1r4bA1 LYS 64 H -0.22 0.45 -0.34 -0.55 8.42 7.76 1r4bA1 LYS 64 HA -0.23 -0.03 0.39 -0.75 4.32 3.70 1r4bA1 LYS 64 HB2 -0.14 0.18 0.06 -0.04 1.87 1.92 1r4bA1 LYS 64 HB3 -0.10 -0.06 0.05 -0.04 1.79 1.64 1r4bA1 LYS 64 HG2 0.02 0.05 0.08 -0.04 1.46 1.57 1r4bA1 LYS 64 HG3 -0.06 -0.03 0.01 -0.04 1.46 1.34 1r4bA1 LYS 64 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 1r4bA1 LYS 64 HD3 -0.03 -0.00 0.06 -0.04 1.68 1.66 1r4bA1 LYS 64 HE2 0.11 -0.00 -0.01 -0.04 2.99 3.05 1r4bA1 LYS 64 HE3 0.10 -0.01 -0.00 -0.04 2.99 3.03 1r4bA1 LYS 65 H -0.39 0.49 -0.47 -0.55 8.42 7.50 1r4bA1 LYS 65 HA -0.11 0.07 0.63 -0.75 4.32 4.16 1r4bA1 LYS 65 HB2 -0.14 0.18 0.16 -0.04 1.87 2.04 1r4bA1 LYS 65 HB3 -0.03 -0.03 0.12 -0.04 1.79 1.80 1r4bA1 LYS 65 HG2 -0.10 0.02 0.10 -0.04 1.46 1.44 1r4bA1 LYS 65 HG3 -0.06 -0.07 0.05 -0.04 1.46 1.34 1r4bA1 LYS 65 HD2 -0.10 0.03 -0.35 -0.04 1.69 1.22 1r4bA1 LYS 65 HD3 -0.17 -0.06 -0.14 -0.04 1.68 1.26 1r4bA1 LYS 65 HE2 -0.08 -0.01 0.05 -0.04 2.99 2.90 1r4bA1 LYS 65 HE3 -0.06 -0.08 -0.02 -0.04 2.99 2.79 1r4bA1 TYR 66 H -0.40 0.31 -0.13 -0.55 8.29 7.52 1r4bA1 TYR 66 HA -0.10 0.22 0.40 -0.75 4.56 4.33 1r4bA1 TYR 66 HB2 -0.34 -0.03 0.15 -0.04 3.06 2.80 1r4bA1 TYR 66 HB3 -0.14 -0.08 -0.08 -0.04 2.98 2.64 1r4bA1 TYR 66 HD2 -0.06 0.04 0.02 -0.04 7.15 7.11 1r4bA1 TYR 66 HE2 0.09 0.09 0.04 -0.04 6.85 7.04 1r4bA1 GLY 67 H -0.13 0.14 -0.12 -0.55 8.43 7.77 1r4bA1 GLY 67 HA2 -0.07 -0.01 0.26 -0.51 4.01 3.69 1r4bA1 GLY 67 HA3 -0.03 0.10 0.39 -0.51 4.01 3.96 1r4bA1 LEU 68 H -0.06 0.03 -0.10 -0.55 8.37 7.70 1r4bA1 LEU 68 HA -0.04 0.08 0.41 -0.75 4.35 4.05 1r4bA1 LEU 68 HB2 0.01 -0.02 0.02 -0.04 1.64 1.61 1r4bA1 LEU 68 HB3 -0.02 -0.05 -0.07 -0.04 1.64 1.46 1r4bA1 LEU 68 HG 0.03 -0.00 -0.05 -0.04 1.64 1.58 1r4bA1 LEU 68 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.85 1r4bA1 LEU 68 HD23 -0.14 0.03 -0.08 -0.04 0.89 0.66 1r4bA1 SER 69 H -0.03 0.08 0.17 -0.55 8.46 8.13 1r4bA1 SER 69 HA -0.01 0.17 0.48 -0.75 4.49 4.38 1r4bA1 SER 69 HB2 -0.01 -0.01 0.17 -0.04 3.95 4.06 1r4bA1 SER 69 HB3 -0.02 0.15 0.15 -0.04 3.93 4.17 1r4bA1 LYS 70 H -0.00 0.17 0.15 -0.55 8.42 8.18 1r4bA1 LYS 70 HA 0.01 0.11 0.51 -0.75 4.32 4.19 1r4bA1 LYS 70 HB2 0.00 0.05 0.13 -0.04 1.87 2.01 1r4bA1 LYS 70 HB3 -0.00 0.01 0.13 -0.04 1.79 1.90 1r4bA1 LYS 70 HG2 0.00 -0.04 -0.20 -0.04 1.46 1.18 1r4bA1 LYS 70 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 1r4bA1 LYS 70 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 1r4bA1 LYS 70 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.61 1r4bA1 LYS 70 HE2 0.01 0.00 -0.03 -0.04 2.99 2.92 1r4bA1 LYS 70 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1r4bA1 PRO 71 HA -0.01 0.09 0.50 -0.51 4.44 4.51 1r4bA1 PRO 71 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.25 1r4bA1 PRO 71 HB3 -0.02 0.06 0.05 -0.04 2.02 2.08 1r4bA1 PRO 71 HG2 -0.01 0.09 0.05 -0.04 2.03 2.11 1r4bA1 PRO 71 HG3 -0.01 0.07 0.04 -0.04 2.03 2.09 1r4bA1 PRO 71 HD2 -0.01 0.04 0.03 -0.04 3.68 3.71 1r4bA1 PRO 71 HD3 -0.01 0.09 0.15 -0.04 3.65 3.84 1r4bA1 GLU 72 H -0.02 0.11 -0.33 -0.55 8.60 7.81 1r4bA1 GLU 72 HA -0.04 0.04 0.35 -0.75 4.29 3.89 1r4bA1 GLU 72 HB2 -0.04 0.03 0.08 -0.04 2.09 2.12 1r4bA1 GLU 72 HB3 -0.08 0.05 -0.03 -0.04 1.99 1.89 1r4bA1 GLU 72 HG2 -0.07 0.20 0.03 -0.04 2.34 2.46 1r4bA1 GLU 72 HG3 -0.04 -0.10 0.01 -0.04 2.34 2.18 1r4bA1 GLN 73 H -0.00 0.54 -0.23 -0.55 8.47 8.24 1r4bA1 GLN 73 HA 0.02 0.02 0.35 -0.75 4.36 4.00 1r4bA1 GLN 73 HB2 0.03 0.08 0.12 -0.04 2.15 2.33 1r4bA1 GLN 73 HB3 0.05 -0.01 -0.01 -0.04 2.02 2.00 1r4bA1 GLN 73 HG2 0.08 -0.07 -0.06 -0.04 2.40 2.30 1r4bA1 GLN 73 HG3 0.03 0.24 -0.18 -0.04 2.39 2.43 1r4bA1 GLN 73 HE21 0.06 -0.04 -0.06 -0.04 6.97 6.88 1r4bA1 GLN 73 HE22 0.03 0.20 -0.09 -0.04 7.69 7.79 1r4bA1 GLU 74 H 0.01 0.54 -0.14 -0.55 8.60 8.47 1r4bA1 GLU 74 HA 0.05 0.05 0.47 -0.75 4.29 4.11 1r4bA1 GLU 74 HB2 0.01 0.07 0.13 -0.04 2.09 2.25 1r4bA1 GLU 74 HB3 0.03 -0.05 -0.00 -0.04 1.99 1.93 1r4bA1 GLU 74 HG2 0.03 -0.02 0.02 -0.04 2.34 2.33 1r4bA1 GLU 74 HG3 0.02 0.13 0.06 -0.04 2.34 2.51 1r4bA1 ALA 75 H 0.01 0.49 -0.22 -0.55 8.40 8.13 1r4bA1 ALA 75 HA 0.04 0.02 0.50 -0.75 4.34 4.15 1r4bA1 ALA 75 HB3 -0.02 0.03 0.10 -0.04 1.41 1.49 1r4bA1 ILE 76 H 0.00 0.55 -0.14 -0.55 8.25 8.12 1r4bA1 ILE 76 HA 0.01 -0.01 0.45 -0.75 4.18 3.87 1r4bA1 ILE 76 HB -0.00 0.12 0.12 -0.04 1.89 2.08 1r4bA1 ILE 76 HG12 -0.22 -0.06 -0.02 -0.04 1.49 1.15 1r4bA1 ILE 76 HG13 -0.13 0.03 0.02 -0.04 1.21 1.09 1r4bA1 ILE 76 HG23 -0.00 -0.02 -0.17 -0.04 0.93 0.70 1r4bA1 ILE 76 HD13 -0.16 -0.00 -0.11 -0.04 0.88 0.57 1r4bA1 LYS 77 H 0.07 0.70 -0.07 -0.55 8.42 8.57 1r4bA1 LYS 77 HA 0.08 -0.04 0.45 -0.75 4.32 4.06 1r4bA1 LYS 77 HB2 0.06 0.15 0.15 -0.04 1.87 2.19 1r4bA1 LYS 77 HB3 0.09 0.03 0.11 -0.04 1.79 1.98 1r4bA1 LYS 77 HG2 0.10 -0.08 -0.17 -0.04 1.46 1.27 1r4bA1 LYS 77 HG3 0.07 -0.07 0.01 -0.04 1.46 1.43 1r4bA1 LYS 77 HD2 0.02 0.05 -0.11 -0.04 1.69 1.61 1r4bA1 LYS 77 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.65 1r4bA1 LYS 77 HE2 0.05 -0.03 -0.04 -0.04 2.99 2.93 1r4bA1 LYS 77 HE3 0.10 -0.03 -0.07 -0.04 2.99 2.95 1r4bA1 PHE 78 H 0.23 0.51 -0.33 -0.55 8.34 8.20 1r4bA1 PHE 78 HA -0.03 0.01 0.43 -0.75 4.62 4.27 1r4bA1 PHE 78 HB2 0.01 0.06 0.13 -0.04 3.15 3.31 1r4bA1 PHE 78 HB3 0.03 0.14 0.17 -0.04 3.06 3.37 1r4bA1 PHE 78 HD2 0.02 0.02 -0.12 -0.04 7.28 7.16 1r4bA1 PHE 78 HE2 0.01 -0.02 -0.09 -0.04 7.38 7.24 1r4bA1 PHE 78 HZ 0.00 -0.02 -0.05 -0.04 7.32 7.22 1r4bA1 TYR 79 H 0.33 0.55 -0.17 -0.55 8.29 8.45 1r4bA1 TYR 79 HA 0.03 -0.03 0.38 -0.75 4.56 4.19 1r4bA1 TYR 79 HB2 0.06 -0.00 0.09 -0.04 3.06 3.17 1r4bA1 TYR 79 HB3 0.01 0.19 0.19 -0.04 2.98 3.33 1r4bA1 TYR 79 HD2 0.08 0.02 -0.10 -0.04 7.15 7.10 1r4bA1 TYR 79 HE2 0.17 -0.03 -0.06 -0.04 6.85 6.89 1r4bA1 THR 80 H 0.15 0.57 -0.16 -0.55 8.28 8.29 1r4bA1 THR 80 HA -0.00 -0.00 0.33 -0.75 4.39 3.96 1r4bA1 THR 80 HB 0.19 -0.07 0.07 -0.04 4.32 4.46 1r4bA1 THR 80 HG23 0.18 0.07 -0.03 -0.04 1.22 1.39 1r4bA1 ARG 81 H -0.18 0.43 -0.36 -0.55 8.46 7.79 1r4bA1 ARG 81 HA -0.51 -0.02 0.44 -0.75 4.34 3.50 1r4bA1 ARG 81 HB2 -0.47 0.07 0.17 -0.04 1.90 1.63 1r4bA1 ARG 81 HB3 -0.53 0.09 0.09 -0.04 1.80 1.40 1r4bA1 ARG 81 HG2 -0.58 -0.03 -0.05 -0.04 1.67 0.96 1r4bA1 ARG 81 HG3 -1.75 -0.02 0.08 -0.04 1.67 -0.07 1r4bA1 ARG 81 HD2 -0.50 -0.00 0.01 -0.04 3.22 2.69 1r4bA1 ARG 81 HD3 -0.39 0.01 0.01 -0.04 3.22 2.81 1r4bA1 ASP 82 H -0.34 0.39 -0.36 -0.55 8.40 7.55 1r4bA1 ASP 82 HA -0.11 0.06 0.43 -0.75 4.63 4.25 1r4bA1 ASP 82 HB2 -0.16 0.20 -0.04 -0.04 2.71 2.67 1r4bA1 ASP 82 HB3 -0.26 -0.02 0.08 -0.04 2.70 2.45 1r4bA1 ALA 83 H -0.22 0.20 0.12 -0.55 8.40 7.95 1r4bA1 ALA 83 HA -0.69 0.17 0.39 -0.75 4.34 3.44 1r4bA1 ALA 83 HB3 -0.36 0.02 0.09 -0.04 1.41 1.12 1r4bA1 SER 84 H -0.08 0.13 -0.27 -0.55 8.46 7.69 1r4bA1 SER 84 HA 0.03 -0.02 0.46 -0.75 4.49 4.21 1r4bA1 SER 84 HB2 0.01 0.02 0.09 -0.04 3.95 4.04 1r4bA1 SER 84 HB3 -0.01 0.02 0.08 -0.04 3.93 3.97 1r4bA1 LYS 85 H -0.06 0.54 -0.26 -0.55 8.42 8.09 1r4bA1 LYS 85 HA 0.06 0.08 0.44 -0.75 4.32 4.14 1r4bA1 LYS 85 HB2 -0.04 0.14 0.05 -0.04 1.87 1.98 1r4bA1 LYS 85 HB3 0.19 -0.04 0.07 -0.04 1.79 1.97 1r4bA1 LYS 85 HG2 -0.10 0.00 0.04 -0.04 1.46 1.36 1r4bA1 LYS 85 HG3 -0.09 0.02 0.02 -0.04 1.46 1.37 1r4bA1 LYS 85 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 1r4bA1 LYS 85 HD3 0.04 0.01 0.02 -0.04 1.68 1.71 1r4bA1 LYS 85 HE2 0.01 0.01 -0.15 -0.04 2.99 2.81 1r4bA1 LYS 85 HE3 -0.03 -0.06 -0.10 -0.04 2.99 2.75 1r4bA1 ILE 86 H 0.12 0.30 -0.22 -0.55 8.25 7.90 1r4bA1 ILE 86 HA 0.21 0.17 0.87 -0.75 4.18 4.67 1r4bA1 ILE 86 HB 0.44 0.06 0.18 -0.04 1.89 2.54 1r4bA1 ILE 86 HG12 0.38 -0.05 -0.21 -0.04 1.49 1.58 1r4bA1 ILE 86 HG13 0.49 0.01 -0.03 -0.04 1.21 1.64 1r4bA1 ILE 86 HG23 0.45 -0.01 -0.11 -0.04 0.93 1.22 1r4bA1 ILE 86 HD13 0.30 0.01 -0.04 -0.04 0.88 1.10 1r4bA1 ASN 87 H 0.19 0.64 0.24 -0.55 8.53 9.06 1r4bA1 ASN 87 HA 0.17 0.03 0.37 -0.75 4.76 4.58 1r4bA1 ASN 87 HB2 0.14 0.04 0.05 -0.04 2.88 3.07 1r4bA1 ASN 87 HB3 0.15 -0.01 0.02 -0.04 2.79 2.91 1r4bA1 ASN 87 HD21 0.46 0.09 0.01 -0.04 7.03 7.55 1r4bA1 ASN 87 HD22 0.20 -0.03 -0.02 -0.04 7.74 7.85 1r4bA1 GLY 88 H 0.09 0.33 -0.13 -0.55 8.43 8.18 1r4bA1 GLY 88 HA2 0.06 -0.00 0.48 -0.51 4.01 4.03 1r4bA1 GLY 88 HA3 0.05 0.21 0.33 -0.51 4.01 4.08 1r4bA1 PRO 89 HA 0.02 0.03 0.47 -0.51 4.44 4.45 1r4bA1 PRO 89 HB2 0.06 0.10 -0.05 -0.04 2.28 2.35 1r4bA1 PRO 89 HB3 0.04 -0.01 0.04 -0.04 2.02 2.05 1r4bA1 PRO 89 HG2 0.08 0.25 0.10 -0.04 2.03 2.42 1r4bA1 PRO 89 HG3 0.05 -0.03 0.06 -0.04 2.03 2.07 1r4bA1 PRO 89 HD2 0.09 0.01 -0.56 -0.04 3.68 3.19 1r4bA1 PRO 89 HD3 0.06 0.15 0.04 -0.04 3.65 3.85 1r4bA1 LEU 90 H 0.06 0.38 -0.46 -0.55 8.37 7.80 1r4bA1 LEU 90 HA -0.02 0.04 0.34 -0.75 4.35 3.96 1r4bA1 LEU 90 HB2 0.06 0.01 0.06 -0.04 1.64 1.73 1r4bA1 LEU 90 HB3 0.02 0.04 -0.15 -0.04 1.64 1.51 1r4bA1 LEU 90 HG 0.07 0.10 -0.03 -0.04 1.64 1.75 1r4bA1 LEU 90 HD13 -0.04 0.00 -0.05 -0.04 0.93 0.80 1r4bA1 LEU 90 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76 1r4bA1 ARG 91 H 0.04 0.63 -0.09 -0.55 8.46 8.48 1r4bA1 ARG 91 HA -0.09 -0.03 0.50 -0.75 4.34 3.97 1r4bA1 ARG 91 HB2 0.05 0.15 0.23 -0.04 1.90 2.29 1r4bA1 ARG 91 HB3 0.07 -0.02 0.04 -0.04 1.80 1.84 1r4bA1 ARG 91 HG2 0.24 -0.12 0.08 -0.04 1.67 1.82 1r4bA1 ARG 91 HG3 0.13 0.16 0.10 -0.04 1.67 2.01 1r4bA1 ARG 91 HD2 0.11 0.02 0.02 -0.04 3.22 3.33 1r4bA1 ARG 91 HD3 0.13 -0.05 0.02 -0.04 3.22 3.27 1r4bA1 ALA 92 H -0.02 0.58 -0.10 -0.55 8.40 8.32 1r4bA1 ALA 92 HA -0.03 0.01 0.35 -0.75 4.34 3.91 1r4bA1 ALA 92 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 1r4bA1 ASN 93 H -0.10 0.39 -0.43 -0.55 8.53 7.85 1r4bA1 ASN 93 HA -0.08 0.17 0.69 -0.75 4.76 4.79 1r4bA1 ASN 93 HB2 -0.06 0.10 -0.01 -0.04 2.88 2.86 1r4bA1 ASN 93 HB3 -0.06 -0.03 0.13 -0.04 2.79 2.79 1r4bA1 ASN 93 HD21 -0.01 -0.02 -0.10 -0.04 7.03 6.85 1r4bA1 ASN 93 HD22 -0.02 0.29 -0.02 -0.04 7.74 7.95 1r4bA1 GLN 94 H -0.34 0.43 -0.52 -0.55 8.47 7.50 1r4bA1 GLN 94 HA -1.47 0.03 0.34 -0.75 4.36 2.50 1r4bA1 GLN 94 HB2 -0.16 0.06 -0.10 -0.04 2.15 1.91 1r4bA1 GLN 94 HB3 -0.17 -0.04 0.18 -0.04 2.02 1.94 1r4bA1 GLN 94 HG2 -0.19 0.01 0.06 -0.04 2.40 2.24 1r4bA1 GLN 94 HG3 -0.16 0.11 -0.14 -0.04 2.39 2.16 1r4bA1 GLN 94 HE21 0.02 -0.04 0.01 -0.04 6.97 6.92 1r4bA1 GLN 94 HE22 0.05 0.00 0.02 -0.04 7.69 7.73 1r4bA1 GLY 95 H -0.38 0.57 -0.13 -0.55 8.43 7.94 1r4bA1 GLY 95 HA2 -0.02 -0.01 0.26 -0.51 4.01 3.73 1r4bA1 GLY 95 HA3 0.08 0.07 0.35 -0.51 4.01 4.00 1r4bA1 ASN 96 H -0.10 0.58 -0.64 -0.55 8.53 7.83 1r4bA1 ASN 96 HA -0.01 0.03 0.58 -0.75 4.76 4.61 1r4bA1 ASN 96 HB2 -0.03 0.09 0.09 -0.04 2.88 2.99 1r4bA1 ASN 96 HB3 -0.04 0.17 0.20 -0.04 2.79 3.08 1r4bA1 ASN 96 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.90 1r4bA1 ASN 96 HD22 -0.02 0.10 0.01 -0.04 7.74 7.78 1r4bA1 GLU 97 H 0.00 0.27 0.22 -0.55 8.60 8.54 1r4bA1 GLU 97 HA 0.01 0.07 0.25 -0.75 4.29 3.86 1r4bA1 GLU 97 HB2 0.02 -0.01 0.04 -0.04 2.09 2.10 1r4bA1 GLU 97 HB3 0.02 0.06 0.06 -0.04 1.99 2.10 1r4bA1 GLU 97 HG2 0.01 -0.12 0.13 -0.04 2.34 2.31 1r4bA1 GLU 97 HG3 0.02 0.00 -0.02 -0.04 2.34 2.30 1r4bA1 ASN 98 H 0.00 0.07 -0.24 -0.55 8.53 7.81 1r4bA1 ASN 98 HA 0.00 0.09 0.36 -0.75 4.76 4.46 1r4bA1 ASN 98 HB2 -0.00 0.00 -0.00 -0.04 2.88 2.84 1r4bA1 ASN 98 HB3 0.00 0.03 0.04 -0.04 2.79 2.82 1r4bA1 ASN 98 HD21 0.01 0.00 0.00 -0.04 7.03 7.00 1r4bA1 ASN 98 HD22 0.00 0.02 0.00 -0.04 7.74 7.72 1r4bA1 GLY 99 H -0.01 0.40 -0.46 -0.55 8.43 7.81 1r4bA1 GLY 99 HA2 -0.01 0.09 0.64 -0.51 4.01 4.23 1r4bA1 GLY 99 HA3 -0.01 0.01 0.27 -0.51 4.01 3.77 1r4bA1 LEU 100 H 0.00 0.42 -0.27 -0.55 8.37 7.97 1r4bA1 LEU 100 HA 0.01 0.07 0.39 -0.75 4.35 4.06 1r4bA1 LEU 100 HB2 0.02 0.06 0.03 -0.04 1.64 1.71 1r4bA1 LEU 100 HB3 0.02 -0.09 -0.05 -0.04 1.64 1.48 1r4bA1 LEU 100 HG 0.00 0.06 -0.02 -0.04 1.64 1.64 1r4bA1 LEU 100 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 1r4bA1 LEU 100 HD23 0.02 -0.00 -0.23 -0.04 0.89 0.63 1r4bA1 PRO 101 HA 0.00 0.11 0.49 -0.51 4.44 4.54 1r4bA1 PRO 101 HB2 0.01 -0.21 0.08 -0.04 2.28 2.12 1r4bA1 PRO 101 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 1r4bA1 PRO 101 HG2 0.02 0.05 0.12 -0.04 2.03 2.18 1r4bA1 PRO 101 HG3 0.01 0.12 0.13 -0.04 2.03 2.25 1r4bA1 PRO 101 HD2 0.02 0.03 0.21 -0.04 3.68 3.90 1r4bA1 PRO 101 HD3 0.01 0.27 0.26 -0.04 3.65 4.14 1r4bA1 ALA 102 H -0.00 0.18 0.18 -0.55 8.40 8.21 1r4bA1 ALA 102 HA -0.00 0.16 0.27 -0.75 4.34 4.01 1r4bA1 ALA 102 HB3 -0.01 0.02 0.10 -0.04 1.41 1.49 1r4bA1 ASP 103 H -0.02 0.08 -0.20 -0.55 8.40 7.72 1r4bA1 ASP 103 HA -0.05 0.11 0.44 -0.75 4.63 4.38 1r4bA1 ASP 103 HB2 -0.09 0.05 0.03 -0.04 2.71 2.65 1r4bA1 ASP 103 HB3 -0.04 0.02 0.07 -0.04 2.70 2.70 1r4bA1 ILE 104 H -0.01 0.15 -0.18 -0.55 8.25 7.66 1r4bA1 ILE 104 HA -0.02 0.07 0.60 -0.75 4.18 4.07 1r4bA1 ILE 104 HB 0.03 0.11 0.11 -0.04 1.89 2.09 1r4bA1 ILE 104 HG12 0.02 -0.12 0.05 -0.04 1.49 1.39 1r4bA1 ILE 104 HG13 0.06 0.09 0.09 -0.04 1.21 1.41 1r4bA1 ILE 104 HG23 0.09 0.00 -0.04 -0.04 0.93 0.94 1r4bA1 ILE 104 HD13 0.07 0.01 -0.03 -0.04 0.88 0.90 1r4bA1 LEU 105 H 0.01 0.64 -0.16 -0.55 8.37 8.31 1r4bA1 LEU 105 HA 0.03 0.02 0.38 -0.75 4.35 4.03 1r4bA1 LEU 105 HB2 0.01 0.14 -0.05 -0.04 1.64 1.71 1r4bA1 LEU 105 HB3 0.00 0.08 0.03 -0.04 1.64 1.72 1r4bA1 LEU 105 HG 0.01 -0.05 -0.27 -0.04 1.64 1.29 1r4bA1 LEU 105 HD13 0.02 0.02 -0.02 -0.04 0.93 0.92 1r4bA1 LEU 105 HD23 0.01 0.02 -0.07 -0.04 0.89 0.80 1r4bA1 GLN 106 H -0.01 0.40 -0.37 -0.55 8.47 7.95 1r4bA1 GLN 106 HA -0.00 0.02 0.37 -0.75 4.36 3.99 1r4bA1 GLN 106 HB2 -0.02 -0.00 0.09 -0.04 2.15 2.18 1r4bA1 GLN 106 HB3 -0.04 0.11 0.18 -0.04 2.02 2.24 1r4bA1 GLN 106 HG2 -0.05 -0.01 -0.03 -0.04 2.40 2.27 1r4bA1 GLN 106 HG3 -0.04 0.01 -0.45 -0.04 2.39 1.86 1r4bA1 GLN 106 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.88 1r4bA1 GLN 106 HE22 -0.03 -0.00 -0.05 -0.04 7.69 7.57 1r4bA1 LYS 107 H -0.04 0.36 -0.21 -0.55 8.42 7.98 1r4bA1 LYS 107 HA -0.03 -0.00 0.46 -0.75 4.32 3.99 1r4bA1 LYS 107 HB2 -0.02 0.10 0.18 -0.04 1.87 2.10 1r4bA1 LYS 107 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 1r4bA1 LYS 107 HG2 -0.17 -0.06 0.04 -0.04 1.46 1.23 1r4bA1 LYS 107 HG3 -0.19 0.22 0.13 -0.04 1.46 1.59 1r4bA1 LYS 107 HD2 -0.55 -0.00 -0.01 -0.04 1.69 1.10 1r4bA1 LYS 107 HD3 -0.60 -0.01 0.02 -0.04 1.68 1.06 1r4bA1 LYS 107 HE2 -0.62 -0.01 -0.07 -0.04 2.99 2.24 1r4bA1 LYS 107 HE3 -1.91 -0.01 -0.04 -0.04 2.99 1.00 1r4bA1 VAL 108 H 0.07 0.72 -0.05 -0.55 8.24 8.43 1r4bA1 VAL 108 HA 0.22 -0.03 0.50 -0.75 4.13 4.07 1r4bA1 VAL 108 HB 0.09 0.12 0.15 -0.04 2.12 2.43 1r4bA1 VAL 108 HG13 0.14 -0.01 -0.15 -0.04 0.97 0.90 1r4bA1 VAL 108 HG23 0.18 0.02 0.00 -0.04 0.95 1.11 1r4bA1 LYS 109 H 0.05 0.66 -0.15 -0.55 8.42 8.43 1r4bA1 LYS 109 HA 0.06 0.02 0.45 -0.75 4.32 4.10 1r4bA1 LYS 109 HB2 0.02 0.11 0.11 -0.04 1.87 2.07 1r4bA1 LYS 109 HB3 0.02 -0.06 -0.02 -0.04 1.79 1.70 1r4bA1 LYS 109 HG2 0.03 -0.04 0.01 -0.04 1.46 1.42 1r4bA1 LYS 109 HG3 0.03 0.14 0.04 -0.04 1.46 1.63 1r4bA1 LYS 109 HD2 0.01 0.00 -0.09 -0.04 1.69 1.57 1r4bA1 LYS 109 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1r4bA1 LYS 109 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1r4bA1 LYS 109 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.91 1r4bA1 LEU 110 H 0.01 0.49 -0.20 -0.55 8.37 8.13 1r4bA1 LEU 110 HA -0.01 0.02 0.46 -0.75 4.35 4.06 1r4bA1 LEU 110 HB2 -0.02 0.12 0.16 -0.04 1.64 1.85 1r4bA1 LEU 110 HB3 -0.04 -0.08 -0.10 -0.04 1.64 1.38 1r4bA1 LEU 110 HG -0.01 0.09 0.01 -0.04 1.64 1.69 1r4bA1 LEU 110 HD13 -0.03 0.02 -0.11 -0.04 0.93 0.77 1r4bA1 LEU 110 HD23 -0.02 -0.04 -0.10 -0.04 0.89 0.68 1r4bA1 ILE 111 H -0.01 0.66 -0.04 -0.55 8.25 8.30 1r4bA1 ILE 111 HA -0.21 0.02 0.45 -0.75 4.18 3.68 1r4bA1 ILE 111 HB -0.10 0.07 0.11 -0.04 1.89 1.94 1r4bA1 ILE 111 HG12 -0.20 -0.06 -0.15 -0.04 1.49 1.04 1r4bA1 ILE 111 HG13 -0.07 0.12 -0.00 -0.04 1.21 1.22 1r4bA1 ILE 111 HG23 -0.62 -0.02 -0.15 -0.04 0.93 0.10 1r4bA1 ILE 111 HD13 -0.17 0.01 -0.14 -0.04 0.88 0.54 1r4bA1 ASP 112 H 0.13 0.67 -0.13 -0.55 8.40 8.52 1r4bA1 ASP 112 HA 0.42 -0.02 0.32 -0.75 4.63 4.59 1r4bA1 ASP 112 HB2 0.11 0.12 0.16 -0.04 2.71 3.06 1r4bA1 ASP 112 HB3 0.14 -0.03 -0.05 -0.04 2.70 2.72 1r4bA1 GLN 113 H 0.03 0.51 -0.25 -0.55 8.47 8.22 1r4bA1 GLN 113 HA 0.04 0.02 0.44 -0.75 4.36 4.09 1r4bA1 GLN 113 HB2 -0.01 0.10 0.24 -0.04 2.15 2.44 1r4bA1 GLN 113 HB3 -0.01 -0.07 0.02 -0.04 2.02 1.92 1r4bA1 GLN 113 HG2 0.01 -0.04 0.06 -0.04 2.40 2.38 1r4bA1 GLN 113 HG3 0.03 0.01 0.06 -0.04 2.39 2.44 1r4bA1 GLN 113 HE21 0.01 -0.06 -0.06 -0.04 6.97 6.81 1r4bA1 GLN 113 HE22 0.02 0.00 -0.02 -0.04 7.69 7.66 1r4bA1 SER 114 H -0.12 0.48 -0.32 -0.55 8.46 7.96 1r4bA1 SER 114 HA -0.14 -0.02 0.35 -0.75 4.49 3.93 1r4bA1 SER 114 HB2 -0.26 -0.11 0.05 -0.04 3.95 3.59 1r4bA1 SER 114 HB3 -0.21 0.05 0.14 -0.04 3.93 3.86 1r4bA1 PHE 115 H -0.12 0.41 -0.34 -0.55 8.34 7.74 1r4bA1 PHE 115 HA -0.09 0.02 0.53 -0.75 4.62 4.32 1r4bA1 PHE 115 HB2 0.00 0.16 0.09 -0.04 3.15 3.37 1r4bA1 PHE 115 HB3 -0.01 -0.02 0.14 -0.04 3.06 3.12 1r4bA1 PHE 115 HD2 -0.00 0.05 0.04 -0.04 7.28 7.32 1r4bA1 PHE 115 HE2 0.01 0.03 -0.20 -0.04 7.38 7.18 1r4bA1 PHE 115 HZ -0.10 -0.04 -0.48 -0.04 7.32 6.66 1r4bA1 SER 116 H 0.03 0.47 -0.33 -0.55 8.46 8.09 1r4bA1 SER 116 HA 0.05 0.05 0.61 -0.75 4.49 4.44 1r4bA1 SER 116 HB2 0.00 0.17 0.13 -0.04 3.95 4.21 1r4bA1 SER 116 HB3 0.01 -0.05 0.01 -0.04 3.93 3.87 1r4bA1 LYS 117 H -0.07 0.42 -0.27 -0.55 8.42 7.95 1r4bA1 LYS 117 HA -0.01 0.17 0.86 -0.75 4.32 4.58 1r4bA1 LYS 117 HB2 -0.14 0.02 0.04 -0.04 1.87 1.75 1r4bA1 LYS 117 HB3 -0.04 0.11 0.14 -0.04 1.79 1.96 1r4bA1 LYS 117 HG2 -0.02 0.05 0.01 -0.04 1.46 1.46 1r4bA1 LYS 117 HG3 -0.04 -0.12 -0.13 -0.04 1.46 1.13 1r4bA1 LYS 117 HD2 -0.07 -0.12 -0.02 -0.04 1.69 1.45 1r4bA1 LYS 117 HD3 -0.04 0.16 -0.26 -0.04 1.68 1.50 1r4bA1 LYS 117 HE2 -0.02 0.03 0.01 -0.04 2.99 2.98 1r4bA1 LYS 117 HE3 -0.03 -0.06 -0.01 -0.04 2.99 2.85 1r4bA1 MET 118 H -0.07 0.22 -0.25 -0.55 8.47 7.83 1r4bA1 MET 118 HA -0.37 0.16 0.89 -0.75 4.52 4.44 1r4bA1 MET 118 HB2 -0.16 -0.08 -0.01 -0.04 2.15 1.86 1r4bA1 MET 118 HB3 -0.36 0.01 -0.30 -0.04 2.03 1.35 1r4bA1 MET 118 HG2 -1.74 0.07 -0.21 -0.04 2.63 0.71 1r4bA1 MET 118 HG3 -0.51 0.14 -0.20 -0.04 2.56 1.95 1r4bA1 MET 118 HE3 -0.58 0.00 -0.24 -0.04 2.10 1.24 1r4bA1 LYS 119 H 0.11 0.25 0.13 -0.55 8.42 8.34 1r4bA1 LYS 119 HA 0.11 0.19 0.82 -0.75 4.32 4.70 1r4bA1 LYS 119 HB2 0.10 -0.05 -0.11 -0.04 1.87 1.77 1r4bA1 LYS 119 HB3 0.09 0.01 -0.15 -0.04 1.79 1.70 1r4bA1 LYS 119 HG2 0.06 -0.05 -0.47 -0.04 1.46 0.96 1r4bA1 LYS 119 HG3 0.06 -0.03 -0.14 -0.04 1.46 1.31 1r4bA1 LYS 119 HD2 0.06 0.09 -0.15 -0.04 1.69 1.65 1r4bA1 LYS 119 HD3 0.08 0.10 -0.12 -0.04 1.68 1.70 1r4bA1 LYS 119 HE2 0.06 -0.12 -0.01 -0.04 2.99 2.88 1r4bA1 LYS 119 HE3 0.07 0.27 -0.10 -0.04 2.99 3.19 1r4bA1 MET 120 H 0.14 0.67 0.12 -0.55 8.47 8.84 1r4bA1 MET 120 HA 0.33 0.07 0.49 -0.75 4.52 4.67 1r4bA1 MET 120 HB2 0.11 -0.13 0.08 -0.04 2.15 2.17 1r4bA1 MET 120 HB3 0.14 0.09 -0.01 -0.04 2.03 2.20 1r4bA1 MET 120 HG2 0.14 0.23 -0.15 -0.04 2.63 2.81 1r4bA1 MET 120 HG3 0.09 -0.02 -0.19 -0.04 2.56 2.40 1r4bA1 MET 120 HE3 0.17 -0.01 -0.36 -0.04 2.10 1.85 1r4bA1 PRO 121 HA 0.14 0.14 0.63 -0.51 4.44 4.84 1r4bA1 PRO 121 HB2 0.21 -0.02 0.03 -0.04 2.28 2.47 1r4bA1 PRO 121 HB3 0.19 0.07 0.12 -0.04 2.02 2.35 1r4bA1 PRO 121 HG2 0.59 -0.01 0.00 -0.04 2.03 2.58 1r4bA1 PRO 121 HG3 0.60 0.02 0.07 -0.04 2.03 2.69 1r4bA1 PRO 121 HD2 0.59 0.06 0.23 -0.04 3.68 4.51 1r4bA1 PRO 121 HD3 0.48 0.27 0.28 -0.04 3.65 4.63 1r4bA1 GLN 122 H 0.13 0.28 -0.06 -0.55 8.47 8.28 1r4bA1 GLN 122 HA 0.00 0.11 0.59 -0.75 4.36 4.30 1r4bA1 GLN 122 HB2 -0.04 0.00 0.15 -0.04 2.15 2.22 1r4bA1 GLN 122 HB3 0.06 0.06 -0.21 -0.04 2.02 1.88 1r4bA1 GLN 122 HG2 -0.04 -0.09 -0.15 -0.04 2.40 2.08 1r4bA1 GLN 122 HG3 -0.13 0.26 -0.28 -0.04 2.39 2.20 1r4bA1 GLN 122 HE21 0.16 -0.04 -0.05 -0.04 6.97 7.00 1r4bA1 GLN 122 HE22 0.15 -0.01 -0.08 -0.04 7.69 7.70 1r4bA1 ASN 123 H -0.16 0.18 0.21 -0.55 8.53 8.21 1r4bA1 ASN 123 HA -0.17 0.17 0.67 -0.75 4.76 4.68 1r4bA1 ASN 123 HB2 -0.49 0.33 0.29 -0.04 2.88 2.97 1r4bA1 ASN 123 HB3 -1.47 -0.03 -0.05 -0.04 2.79 1.19 1r4bA1 ASN 123 HD21 -0.29 -0.04 0.02 -0.04 7.03 6.69 1r4bA1 ASN 123 HD22 -0.53 0.28 -0.03 -0.04 7.74 7.43 1r4bA1 ILE 124 H 0.10 0.73 0.42 -0.55 8.25 8.95 1r4bA1 ILE 124 HA -0.10 0.10 1.06 -0.75 4.18 4.48 1r4bA1 ILE 124 HB -0.21 0.02 -0.29 -0.04 1.89 1.38 1r4bA1 ILE 124 HG12 -0.15 0.15 -0.12 -0.04 1.49 1.33 1r4bA1 ILE 124 HG13 -0.34 0.05 0.15 -0.04 1.21 1.03 1r4bA1 ILE 124 HG23 -0.03 0.01 -0.10 -0.04 0.93 0.78 1r4bA1 ILE 124 HD13 -0.60 -0.04 -0.06 -0.04 0.88 0.14 1r4bA1 ILE 125 H -0.11 0.61 0.31 -0.55 8.25 8.50 1r4bA1 ILE 125 HA -0.15 0.32 1.03 -0.75 4.18 4.63 1r4bA1 ILE 125 HB -0.10 -0.01 0.10 -0.04 1.89 1.83 1r4bA1 ILE 125 HG12 -0.21 0.05 -0.09 -0.04 1.49 1.20 1r4bA1 ILE 125 HG13 0.01 -0.09 -0.35 -0.04 1.21 0.73 1r4bA1 ILE 125 HG23 -0.48 -0.01 -0.15 -0.04 0.93 0.25 1r4bA1 ILE 125 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.63 1r4bA1 LEU 126 H -0.21 0.60 0.39 -0.55 8.37 8.61 1r4bA1 LEU 126 HA -0.02 0.24 0.90 -0.75 4.35 4.70 1r4bA1 LEU 126 HB2 0.02 -0.04 -0.05 -0.04 1.64 1.53 1r4bA1 LEU 126 HB3 0.07 -0.03 0.01 -0.04 1.64 1.65 1r4bA1 LEU 126 HG -0.02 -0.00 -0.43 -0.04 1.64 1.14 1r4bA1 LEU 126 HD13 -0.01 0.00 -0.20 -0.04 0.93 0.68 1r4bA1 LEU 126 HD23 0.08 0.02 -0.17 -0.04 0.89 0.77 1r4bA1 PHE 127 H 0.27 0.53 0.35 -0.55 8.34 8.94 1r4bA1 PHE 127 HA 0.04 0.38 1.19 -0.75 4.62 5.48 1r4bA1 PHE 127 HB2 0.32 0.05 -0.12 -0.04 3.15 3.36 1r4bA1 PHE 127 HB3 0.19 -0.00 -0.06 -0.04 3.06 3.15 1r4bA1 PHE 127 HD2 0.07 0.09 -0.34 -0.04 7.28 7.05 1r4bA1 PHE 127 HE2 0.02 0.05 -0.11 -0.04 7.38 7.30 1r4bA1 PHE 127 HZ 0.01 -0.01 -0.10 -0.04 7.32 7.18 1r4bA1 ARG 128 H -0.07 0.58 0.38 -0.55 8.46 8.80 1r4bA1 ARG 128 HA -0.53 0.12 0.91 -0.75 4.34 4.08 1r4bA1 ARG 128 HB2 0.09 0.05 -0.09 -0.04 1.90 1.91 1r4bA1 ARG 128 HB3 -0.05 -0.08 0.02 -0.04 1.80 1.65 1r4bA1 ARG 128 HG2 -0.23 0.06 -0.21 -0.04 1.67 1.25 1r4bA1 ARG 128 HG3 -0.16 0.02 0.20 -0.04 1.67 1.69 1r4bA1 ARG 128 HD2 -0.00 -0.06 0.03 -0.04 3.22 3.14 1r4bA1 ARG 128 HD3 0.03 0.07 -0.02 -0.04 3.22 3.26 1r4bA1 GLY 129 H -1.30 0.15 0.20 -0.55 8.43 6.93 1r4bA1 GLY 129 HA2 -0.34 0.29 1.17 -0.51 4.01 4.62 1r4bA1 GLY 129 HA3 -0.36 -0.01 0.43 -0.51 4.01 3.56 1r4bA1 ASP 130 H -0.15 0.78 0.40 -0.55 8.40 8.88 1r4bA1 ASP 130 HA -0.07 0.14 0.92 -0.75 4.63 4.86 1r4bA1 ASP 130 HB2 -0.29 0.00 -0.09 -0.04 2.71 2.29 1r4bA1 ASP 130 HB3 -0.06 0.05 0.04 -0.04 2.70 2.69 1r4bA1 ASP 131 H 0.02 0.09 0.18 -0.55 8.40 8.14 1r4bA1 ASP 131 HA 0.02 0.25 0.88 -0.75 4.63 5.02 1r4bA1 ASP 131 HB2 0.05 -0.08 0.12 -0.04 2.71 2.76 1r4bA1 ASP 131 HB3 0.04 0.05 0.18 -0.04 2.70 2.93 1r4bA1 PRO 132 HA 0.10 0.09 0.35 -0.51 4.44 4.46 1r4bA1 PRO 132 HB2 0.07 0.05 0.09 -0.04 2.28 2.45 1r4bA1 PRO 132 HB3 0.08 0.07 0.11 -0.04 2.02 2.24 1r4bA1 PRO 132 HG2 0.04 0.11 0.10 -0.04 2.03 2.24 1r4bA1 PRO 132 HG3 0.04 0.07 0.05 -0.04 2.03 2.15 1r4bA1 PRO 132 HD2 0.04 0.11 0.23 -0.04 3.68 4.01 1r4bA1 PRO 132 HD3 0.03 0.18 0.28 -0.04 3.65 4.10 1r4bA1 ALA 133 H 0.08 0.11 -0.35 -0.55 8.40 7.69 1r4bA1 ALA 133 HA 0.08 0.05 0.35 -0.75 4.34 4.07 1r4bA1 ALA 133 HB3 0.07 0.02 0.01 -0.04 1.41 1.46 1r4bA1 TYR 134 H 0.19 0.44 -0.36 -0.55 8.29 8.01 1r4bA1 TYR 134 HA 0.04 0.03 0.35 -0.75 4.56 4.22 1r4bA1 TYR 134 HB2 -0.00 -0.08 0.06 -0.04 3.06 3.00 1r4bA1 TYR 134 HB3 -0.02 0.13 0.01 -0.04 2.98 3.06 1r4bA1 TYR 134 HD2 -0.05 -0.02 -0.15 -0.04 7.15 6.88 1r4bA1 TYR 134 HE2 -0.09 -0.00 -0.15 -0.04 6.85 6.56 1r4bA1 LEU 135 H 0.12 0.42 -0.39 -0.55 8.37 7.97 1r4bA1 LEU 135 HA -0.14 0.10 0.28 -0.75 4.35 3.84 1r4bA1 LEU 135 HB2 0.21 0.09 -0.05 -0.04 1.64 1.86 1r4bA1 LEU 135 HB3 0.27 -0.05 0.00 -0.04 1.64 1.83 1r4bA1 LEU 135 HG 0.15 -0.03 -0.08 -0.04 1.64 1.64 1r4bA1 LEU 135 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.84 1r4bA1 LEU 135 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.70 1r4bA1 GLY 136 H 0.09 0.35 -0.38 -0.55 8.43 7.94 1r4bA1 GLY 136 HA2 0.07 0.11 0.33 -0.51 4.01 4.00 1r4bA1 GLY 136 HA3 0.13 0.20 0.72 -0.51 4.01 4.55 1r4bA1 PRO 137 HA 0.03 0.04 0.24 -0.51 4.44 4.23 1r4bA1 PRO 137 HB2 -0.02 0.06 0.02 -0.04 2.28 2.30 1r4bA1 PRO 137 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1r4bA1 PRO 137 HG2 -0.03 0.06 0.09 -0.04 2.03 2.11 1r4bA1 PRO 137 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 1r4bA1 PRO 137 HD2 0.00 0.17 0.21 -0.04 3.68 4.02 1r4bA1 PRO 137 HD3 0.03 0.18 0.23 -0.04 3.65 4.04 1r4bA1 GLU 138 H -0.12 0.19 -0.26 -0.55 8.60 7.85 1r4bA1 GLU 138 HA -0.15 0.13 0.45 -0.75 4.29 3.97 1r4bA1 GLU 138 HB2 -0.36 0.01 0.09 -0.04 2.09 1.80 1r4bA1 GLU 138 HB3 -0.23 -0.01 0.04 -0.04 1.99 1.75 1r4bA1 GLU 138 HG2 -1.44 0.05 -0.26 -0.04 2.34 0.65 1r4bA1 GLU 138 HG3 -0.66 0.02 -0.06 -0.04 2.34 1.60 1r4bA1 PHE 139 H 0.04 0.32 -0.41 -0.55 8.34 7.74 1r4bA1 PHE 139 HA 0.04 0.16 0.82 -0.75 4.62 4.89 1r4bA1 PHE 139 HB2 0.08 0.15 -0.20 -0.04 3.15 3.14 1r4bA1 PHE 139 HB3 0.09 -0.07 -0.11 -0.04 3.06 2.92 1r4bA1 PHE 139 HD2 0.08 0.16 -0.07 -0.04 7.28 7.41 1r4bA1 PHE 139 HE2 -0.08 0.02 -0.08 -0.04 7.38 7.20 1r4bA1 PHE 139 HZ -0.08 0.09 -0.28 -0.04 7.32 7.01 1r4bA1 GLN 140 H 0.14 0.47 0.03 -0.55 8.47 8.57 1r4bA1 GLN 140 HA 0.12 0.06 0.16 -0.75 4.36 3.95 1r4bA1 GLN 140 HB2 0.06 0.04 0.01 -0.04 2.15 2.22 1r4bA1 GLN 140 HB3 0.07 -0.05 -0.11 -0.04 2.02 1.88 1r4bA1 GLN 140 HG2 0.09 -0.06 -0.14 -0.04 2.40 2.26 1r4bA1 GLN 140 HG3 0.10 0.67 -0.23 -0.04 2.39 2.88 1r4bA1 GLN 140 HE21 0.04 0.01 -0.03 -0.04 6.97 6.95 1r4bA1 GLN 140 HE22 0.05 0.01 -0.06 -0.04 7.69 7.64 1r4bA1 ASP 141 H 0.07 0.14 -0.46 -0.55 8.40 7.61 1r4bA1 ASP 141 HA 0.05 0.19 0.60 -0.75 4.63 4.71 1r4bA1 ASP 141 HB2 0.03 0.04 -0.04 -0.04 2.71 2.70 1r4bA1 ASP 141 HB3 0.03 0.02 0.10 -0.04 2.70 2.81 1r4bA1 LYS 142 H 0.11 0.40 -0.22 -0.55 8.42 8.17 1r4bA1 LYS 142 HA 0.06 0.26 0.98 -0.75 4.32 4.86 1r4bA1 LYS 142 HB2 0.15 0.00 -0.06 -0.04 1.87 1.92 1r4bA1 LYS 142 HB3 0.08 -0.03 0.06 -0.04 1.79 1.85 1r4bA1 LYS 142 HG2 0.05 -0.10 -0.34 -0.04 1.46 1.03 1r4bA1 LYS 142 HG3 0.09 0.10 -0.06 -0.04 1.46 1.54 1r4bA1 LYS 142 HD2 0.00 0.05 -0.02 -0.04 1.69 1.68 1r4bA1 LYS 142 HD3 0.06 -0.02 0.00 -0.04 1.68 1.68 1r4bA1 LYS 142 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 1r4bA1 LYS 142 HE3 0.04 0.02 -0.06 -0.04 2.99 2.95 1r4bA1 ILE 143 H 0.12 0.40 0.02 -0.55 8.25 8.24 1r4bA1 ILE 143 HA 0.09 -0.01 0.33 -0.75 4.18 3.83 1r4bA1 ILE 143 HB 0.12 0.03 0.02 -0.04 1.89 2.02 1r4bA1 ILE 143 HG12 0.06 0.01 -0.08 -0.04 1.49 1.44 1r4bA1 ILE 143 HG13 0.04 -0.00 -0.11 -0.04 1.21 1.10 1r4bA1 ILE 143 HG23 0.08 0.04 -0.07 -0.04 0.93 0.93 1r4bA1 ILE 143 HD13 0.09 -0.01 -0.05 -0.04 0.88 0.87 1r4bA1 LEU 144 H 0.05 0.13 -0.28 -0.55 8.37 7.72 1r4bA1 LEU 144 HA 0.01 0.19 0.78 -0.75 4.35 4.58 1r4bA1 LEU 144 HB2 0.03 -0.04 0.04 -0.04 1.64 1.63 1r4bA1 LEU 144 HB3 0.01 0.11 -0.05 -0.04 1.64 1.67 1r4bA1 LEU 144 HG 0.03 -0.11 -0.10 -0.04 1.64 1.42 1r4bA1 LEU 144 HD13 0.02 -0.00 0.01 -0.04 0.93 0.91 1r4bA1 LEU 144 HD23 -0.00 0.05 -0.21 -0.04 0.89 0.69 1r4bA1 ASN 145 H 0.01 0.68 0.18 -0.55 8.53 8.85 1r4bA1 ASN 145 HA 0.02 0.12 0.60 -0.75 4.76 4.75 1r4bA1 ASN 145 HB2 0.00 -0.04 0.01 -0.04 2.88 2.81 1r4bA1 ASN 145 HB3 0.01 -0.14 0.13 -0.04 2.79 2.75 1r4bA1 ASN 145 HD21 0.00 -0.07 -0.15 -0.04 7.03 6.77 1r4bA1 ASN 145 HD22 -0.00 -0.01 -0.24 -0.04 7.74 7.45 1r4bA1 LYS 146 H 0.01 0.13 0.15 -0.55 8.42 8.15 1r4bA1 LYS 146 HA 0.01 0.15 0.37 -0.75 4.32 4.09 1r4bA1 LYS 146 HB2 0.01 0.00 0.17 -0.04 1.87 2.01 1r4bA1 LYS 146 HB3 0.01 -0.02 0.06 -0.04 1.79 1.79 1r4bA1 LYS 146 HG2 0.01 -0.00 0.04 -0.04 1.46 1.47 1r4bA1 LYS 146 HG3 0.01 0.00 -0.01 -0.04 1.46 1.41 1r4bA1 LYS 146 HD2 0.01 -0.00 0.07 -0.04 1.69 1.72 1r4bA1 LYS 146 HD3 0.01 0.04 0.19 -0.04 1.68 1.88 1r4bA1 LYS 146 HE2 0.01 0.03 0.02 -0.04 2.99 3.02 1r4bA1 LYS 146 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 1r4bA1 ASP 147 H 0.00 -0.01 -0.27 -0.55 8.40 7.58 1r4bA1 ASP 147 HA 0.00 0.21 0.58 -0.75 4.63 4.67 1r4bA1 ASP 147 HB2 -0.00 0.06 0.16 -0.04 2.71 2.89 1r4bA1 ASP 147 HB3 -0.00 -0.01 0.05 -0.04 2.70 2.69 1r4bA1 GLY 148 H 0.00 0.48 -0.55 -0.55 8.43 7.81 1r4bA1 GLY 148 HA2 -0.00 0.05 0.25 -0.51 4.01 3.80 1r4bA1 GLY 148 HA3 -0.01 0.10 0.38 -0.51 4.01 3.98 1r4bA1 THR 149 H -0.01 -0.12 -0.48 -0.55 8.28 7.12 1r4bA1 THR 149 HA -0.03 0.32 0.76 -0.75 4.39 4.69 1r4bA1 THR 149 HB -0.03 0.11 0.19 -0.04 4.32 4.55 1r4bA1 THR 149 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.12 1r4bA1 ILE 150 H -0.06 0.53 0.26 -0.55 8.25 8.43 1r4bA1 ILE 150 HA -0.03 0.19 0.59 -0.75 4.18 4.18 1r4bA1 ILE 150 HB -0.16 -0.07 0.04 -0.04 1.89 1.65 1r4bA1 ILE 150 HG12 -0.10 0.04 -0.28 -0.04 1.49 1.11 1r4bA1 ILE 150 HG13 -0.19 -0.01 -0.31 -0.04 1.21 0.66 1r4bA1 ILE 150 HG23 -0.18 0.01 -0.19 -0.04 0.93 0.53 1r4bA1 ILE 150 HD13 -0.06 0.03 -0.28 -0.04 0.88 0.53 1r4bA1 ASN 151 H 0.02 0.85 0.30 -0.55 8.53 9.15 1r4bA1 ASN 151 HA 0.02 0.01 0.59 -0.75 4.76 4.62 1r4bA1 ASN 151 HB2 0.04 0.11 -0.03 -0.04 2.88 2.96 1r4bA1 ASN 151 HB3 0.06 0.04 0.19 -0.04 2.79 3.04 1r4bA1 ASN 151 HD21 0.04 -0.02 0.02 -0.04 7.03 7.02 1r4bA1 ASN 151 HD22 0.04 0.12 -0.01 -0.04 7.74 7.84 1r4bA1 LYS 152 H 0.02 0.21 0.23 -0.55 8.42 8.33 1r4bA1 LYS 152 HA 0.08 0.11 0.27 -0.75 4.32 4.03 1r4bA1 LYS 152 HB2 0.03 -0.04 0.10 -0.04 1.87 1.92 1r4bA1 LYS 152 HB3 0.06 0.03 0.04 -0.04 1.79 1.87 1r4bA1 LYS 152 HG2 -0.02 0.04 0.06 -0.04 1.46 1.50 1r4bA1 LYS 152 HG3 -0.00 0.06 0.16 -0.04 1.46 1.63 1r4bA1 LYS 152 HD2 0.01 -0.02 0.05 -0.04 1.69 1.68 1r4bA1 LYS 152 HD3 0.02 -0.00 0.03 -0.04 1.68 1.68 1r4bA1 LYS 152 HE2 -0.01 0.01 0.03 -0.04 2.99 2.97 1r4bA1 LYS 152 HE3 -0.02 0.04 0.05 -0.04 2.99 3.02 1r4bA1 THR 153 H 0.05 0.08 -0.13 -0.55 8.28 7.73 1r4bA1 THR 153 HA 0.05 0.15 0.55 -0.75 4.39 4.38 1r4bA1 THR 153 HB 0.05 -0.00 0.05 -0.04 4.32 4.37 1r4bA1 THR 153 HG23 0.03 0.02 -0.02 -0.04 1.22 1.21 1r4bA1 VAL 154 H 0.08 0.12 -0.17 -0.55 8.24 7.72 1r4bA1 VAL 154 HA 0.10 0.08 0.47 -0.75 4.13 4.03 1r4bA1 VAL 154 HB 0.10 0.13 0.01 -0.04 2.12 2.32 1r4bA1 VAL 154 HG13 0.20 -0.01 -0.17 -0.04 0.97 0.95 1r4bA1 VAL 154 HG23 0.10 0.02 -0.02 -0.04 0.95 1.00 1r4bA1 PHE 155 H 0.18 0.43 -0.32 -0.55 8.34 8.08 1r4bA1 PHE 155 HA -0.11 0.01 0.38 -0.75 4.62 4.15 1r4bA1 PHE 155 HB2 -0.03 0.10 -0.01 -0.04 3.15 3.16 1r4bA1 PHE 155 HB3 -0.02 0.16 0.04 -0.04 3.06 3.19 1r4bA1 PHE 155 HD2 -0.05 0.02 -0.07 -0.04 7.28 7.15 1r4bA1 PHE 155 HE2 -0.03 0.02 -0.11 -0.04 7.38 7.22 1r4bA1 PHE 155 HZ -0.03 -0.02 -0.49 -0.04 7.32 6.74 1r4bA1 GLU 156 H 0.04 0.35 -0.41 -0.55 8.60 8.03 1r4bA1 GLU 156 HA -0.19 0.04 0.48 -0.75 4.29 3.87 1r4bA1 GLU 156 HB2 0.00 0.19 0.15 -0.04 2.09 2.39 1r4bA1 GLU 156 HB3 -0.03 -0.03 0.01 -0.04 1.99 1.90 1r4bA1 GLU 156 HG2 0.05 0.17 0.12 -0.04 2.34 2.64 1r4bA1 GLU 156 HG3 0.02 -0.04 0.06 -0.04 2.34 2.33 1r4bA1 GLN 157 H -0.02 0.28 -0.27 -0.55 8.47 7.91 1r4bA1 GLN 157 HA -0.01 0.07 0.55 -0.75 4.36 4.22 1r4bA1 GLN 157 HB2 0.20 0.14 0.13 -0.04 2.15 2.58 1r4bA1 GLN 157 HB3 0.29 -0.01 -0.02 -0.04 2.02 2.24 1r4bA1 GLN 157 HG2 0.09 -0.01 0.01 -0.04 2.40 2.45 1r4bA1 GLN 157 HG3 0.04 -0.01 -0.00 -0.04 2.39 2.38 1r4bA1 GLN 157 HE21 0.03 -0.01 0.00 -0.04 6.97 6.95 1r4bA1 GLN 157 HE22 0.02 -0.06 -0.06 -0.04 7.69 7.55 1r4bA1 VAL 158 H -0.30 0.38 -0.15 -0.55 8.24 7.62 1r4bA1 VAL 158 HA -0.58 0.06 0.47 -0.75 4.13 3.32 1r4bA1 VAL 158 HB -0.38 0.10 0.15 -0.04 2.12 1.95 1r4bA1 VAL 158 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.74 1r4bA1 VAL 158 HG23 -0.94 0.04 -0.04 -0.04 0.95 -0.03 1r4bA1 LYS 159 H -0.47 0.63 -0.11 -0.55 8.42 7.92 1r4bA1 LYS 159 HA -0.19 -0.03 0.44 -0.75 4.32 3.79 1r4bA1 LYS 159 HB2 -0.32 0.12 0.16 -0.04 1.87 1.78 1r4bA1 LYS 159 HB3 -0.19 -0.01 -0.01 -0.04 1.79 1.54 1r4bA1 LYS 159 HG2 -0.36 -0.06 0.02 -0.04 1.46 1.01 1r4bA1 LYS 159 HG3 -1.21 0.06 0.02 -0.04 1.46 0.29 1r4bA1 LYS 159 HD2 -0.14 -0.01 0.03 -0.04 1.69 1.52 1r4bA1 LYS 159 HD3 -0.15 0.06 0.01 -0.04 1.68 1.55 1r4bA1 LYS 159 HE2 -0.44 -0.01 -0.11 -0.04 2.99 2.40 1r4bA1 LYS 159 HE3 -0.20 0.04 0.03 -0.04 2.99 2.81 1r4bA1 ALA 160 H -0.13 0.35 -0.35 -0.55 8.40 7.72 1r4bA1 ALA 160 HA -0.07 0.03 0.36 -0.75 4.34 3.90 1r4bA1 ALA 160 HB3 -0.05 0.01 0.10 -0.04 1.41 1.44 1r4bA1 LYS 161 H -0.13 0.35 -0.29 -0.55 8.42 7.79 1r4bA1 LYS 161 HA -0.19 0.02 0.45 -0.75 4.32 3.85 1r4bA1 LYS 161 HB2 -0.11 -0.05 0.10 -0.04 1.87 1.76 1r4bA1 LYS 161 HB3 -0.47 0.08 0.15 -0.04 1.79 1.51 1r4bA1 LYS 161 HG2 -1.56 0.02 -0.19 -0.04 1.46 -0.31 1r4bA1 LYS 161 HG3 -0.42 -0.03 0.07 -0.04 1.46 1.03 1r4bA1 LYS 161 HD2 0.05 -0.01 -0.00 -0.04 1.69 1.69 1r4bA1 LYS 161 HD3 -0.46 0.00 -0.01 -0.04 1.68 1.18 1r4bA1 LYS 161 HE2 -0.15 0.02 0.00 -0.04 2.99 2.82 1r4bA1 LYS 161 HE3 -0.16 -0.08 -0.01 -0.04 2.99 2.70 1r4bA1 PHE 162 H -0.05 0.29 -0.16 -0.55 8.34 7.87 1r4bA1 PHE 162 HA -0.06 0.20 0.71 -0.75 4.62 4.72 1r4bA1 PHE 162 HB2 -0.09 0.05 -0.03 -0.04 3.15 3.04 1r4bA1 PHE 162 HB3 -0.04 -0.09 -0.11 -0.04 3.06 2.78 1r4bA1 PHE 162 HD2 -0.09 0.03 -0.07 -0.04 7.28 7.11 1r4bA1 PHE 162 HE2 -0.04 -0.02 -0.01 -0.04 7.38 7.28 1r4bA1 PHE 162 HZ -0.05 0.07 -0.03 -0.04 7.32 7.27 1r4bA1 LEU 163 H -0.01 0.60 0.14 -0.55 8.37 8.55 1r4bA1 LEU 163 HA -0.05 -0.02 0.34 -0.75 4.35 3.86 1r4bA1 LEU 163 HB2 -0.07 -0.13 0.11 -0.04 1.64 1.52 1r4bA1 LEU 163 HB3 -0.06 0.14 0.12 -0.04 1.64 1.80 1r4bA1 LEU 163 HG -0.05 0.07 -0.22 -0.04 1.64 1.40 1r4bA1 LEU 163 HD13 -0.05 0.00 -0.17 -0.04 0.93 0.66 1r4bA1 LEU 163 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 1r4bA1 LYS 164 H -0.21 0.39 0.28 -0.55 8.42 8.34 1r4bA1 LYS 164 HA -0.52 0.06 0.38 -0.75 4.32 3.47 1r4bA1 LYS 164 HB2 0.01 0.16 0.13 -0.04 1.87 2.13 1r4bA1 LYS 164 HB3 0.13 -0.08 0.23 -0.04 1.79 2.03 1r4bA1 LYS 164 HG2 0.07 0.01 0.09 -0.04 1.46 1.58 1r4bA1 LYS 164 HG3 -0.02 -0.05 -0.13 -0.04 1.46 1.22 1r4bA1 LYS 164 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 1r4bA1 LYS 164 HD3 0.09 -0.04 0.03 -0.04 1.68 1.72 1r4bA1 LYS 164 HE2 0.06 0.05 0.04 -0.04 2.99 3.10 1r4bA1 LYS 164 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1r4bA1 LYS 165 H -0.19 0.40 0.02 -0.55 8.42 8.09 1r4bA1 LYS 165 HA 0.07 0.11 0.90 -0.75 4.32 4.65 1r4bA1 LYS 165 HB2 0.02 0.08 -0.05 -0.04 1.87 1.88 1r4bA1 LYS 165 HB3 0.01 -0.09 0.12 -0.04 1.79 1.80 1r4bA1 LYS 165 HG2 -0.01 0.03 -0.85 -0.04 1.46 0.59 1r4bA1 LYS 165 HG3 -0.03 0.10 -0.39 -0.04 1.46 1.11 1r4bA1 LYS 165 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.59 1r4bA1 LYS 165 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.56 1r4bA1 LYS 165 HE2 -0.01 -0.14 -0.02 -0.04 2.99 2.78 1r4bA1 LYS 165 HE3 -0.02 0.07 -0.10 -0.04 2.99 2.91 1r4bA1 ASP 166 H 0.06 0.11 0.18 -0.55 8.40 8.20 1r4bA1 ASP 166 HA 0.06 0.20 0.83 -0.75 4.63 4.97 1r4bA1 ASP 166 HB2 0.03 -0.04 0.04 -0.04 2.71 2.71 1r4bA1 ASP 166 HB3 -0.00 0.01 -0.04 -0.04 2.70 2.62 1r4bA1 ARG 167 H -0.31 0.61 0.45 -0.55 8.46 8.65 1r4bA1 ARG 167 HA -0.13 0.14 0.75 -0.75 4.34 4.35 1r4bA1 ARG 167 HB2 -0.09 0.09 -0.19 -0.04 1.90 1.68 1r4bA1 ARG 167 HB3 -0.73 -0.05 0.02 -0.04 1.80 1.00 1r4bA1 ARG 167 HG2 -0.18 -0.06 -0.18 -0.04 1.67 1.21 1r4bA1 ARG 167 HG3 -0.09 -0.01 0.08 -0.04 1.67 1.61 1r4bA1 ARG 167 HD2 0.09 0.06 -0.06 -0.04 3.22 3.26 1r4bA1 ARG 167 HD3 -0.14 -0.05 -0.10 -0.04 3.22 2.89 1r4bA1 THR 168 H -0.18 0.26 0.14 -0.55 8.28 7.96 1r4bA1 THR 168 HA -0.19 0.32 0.74 -0.75 4.39 4.50 1r4bA1 THR 168 HB -0.17 -0.03 -0.05 -0.04 4.32 4.04 1r4bA1 THR 168 HG23 -0.11 0.02 -0.45 -0.04 1.22 0.63 1r4bA1 GLU 169 H -0.05 0.29 0.08 -0.55 8.60 8.38 1r4bA1 GLU 169 HA -0.13 0.18 0.84 -0.75 4.29 4.43 1r4bA1 GLU 169 HB2 0.10 0.12 0.00 -0.04 2.09 2.27 1r4bA1 GLU 169 HB3 0.09 -0.13 0.01 -0.04 1.99 1.92 1r4bA1 GLU 169 HG2 0.11 0.04 -0.15 -0.04 2.34 2.30 1r4bA1 GLU 169 HG3 0.20 -0.01 -0.27 -0.04 2.34 2.23 1r4bA1 TYR 170 H 0.01 0.15 0.15 -0.55 8.29 8.05 1r4bA1 TYR 170 HA -0.03 0.11 0.47 -0.75 4.56 4.35 1r4bA1 TYR 170 HB2 0.01 -0.04 0.05 -0.04 3.06 3.04 1r4bA1 TYR 170 HB3 -0.01 -0.01 -0.25 -0.04 2.98 2.66 1r4bA1 TYR 170 HD2 -0.00 -0.02 -0.03 -0.04 7.15 7.05 1r4bA1 TYR 170 HE2 -0.00 0.07 -0.09 -0.04 6.85 6.79 1r4bA1 GLY 171 H 0.11 -0.01 -0.09 -0.55 8.43 7.90 1r4bA1 GLY 171 HA2 0.01 0.06 0.51 -0.51 4.01 4.08 1r4bA1 GLY 171 HA3 0.12 0.03 0.30 -0.51 4.01 3.95 1r4bA1 TYR 172 H 0.11 0.01 0.10 -0.55 8.29 7.95 1r4bA1 TYR 172 HA 0.01 0.19 0.30 -0.75 4.56 4.32 1r4bA1 TYR 172 HB2 -0.01 -0.11 -0.02 -0.04 3.06 2.88 1r4bA1 TYR 172 HB3 -0.09 0.15 -0.04 -0.04 2.98 2.96 1r4bA1 TYR 172 HD2 0.08 0.04 -0.02 -0.04 7.15 7.21 1r4bA1 TYR 172 HE2 0.15 -0.00 -0.05 -0.04 6.85 6.91 1r4bA1 ILE 173 H 0.10 0.52 0.04 -0.55 8.25 8.36 1r4bA1 ILE 173 HA 0.11 0.12 0.92 -0.75 4.18 4.57 1r4bA1 ILE 173 HB -0.14 -0.03 0.06 -0.04 1.89 1.74 1r4bA1 ILE 173 HG12 0.07 -0.03 -0.18 -0.04 1.49 1.31 1r4bA1 ILE 173 HG13 0.03 0.09 -0.24 -0.04 1.21 1.04 1r4bA1 ILE 173 HG23 -0.25 -0.00 -0.27 -0.04 0.93 0.36 1r4bA1 ILE 173 HD13 -0.06 0.01 -0.11 -0.04 0.88 0.68 1r4bA1 SER 174 H 0.15 0.17 0.07 -0.55 8.46 8.30 1r4bA1 SER 174 HA 0.15 0.15 0.79 -0.75 4.49 4.83 1r4bA1 SER 174 HB2 0.16 -0.02 0.13 -0.04 3.95 4.18 1r4bA1 SER 174 HB3 0.18 0.03 -0.03 -0.04 3.93 4.08 1r4bA1 THR 175 H 0.11 0.57 0.34 -0.55 8.28 8.75 1r4bA1 THR 175 HA 0.13 0.23 0.95 -0.75 4.39 4.95 1r4bA1 THR 175 HB 0.15 -0.01 0.10 -0.04 4.32 4.52 1r4bA1 THR 175 HG23 -0.14 0.02 -0.36 -0.04 1.22 0.69 1r4bA1 SER 176 H 0.37 0.68 0.44 -0.55 8.46 9.40 1r4bA1 SER 176 HA 0.24 0.25 0.90 -0.75 4.49 5.12 1r4bA1 SER 176 HB2 0.27 0.01 0.05 -0.04 3.95 4.24 1r4bA1 SER 176 HB3 0.39 0.14 0.18 -0.04 3.93 4.60 1r4bA1 LEU 177 H 0.26 0.50 0.29 -0.55 8.37 8.87 1r4bA1 LEU 177 HA 0.26 0.18 0.72 -0.75 4.35 4.75 1r4bA1 LEU 177 HB2 0.21 -0.05 0.13 -0.04 1.64 1.89 1r4bA1 LEU 177 HB3 0.23 -0.07 0.10 -0.04 1.64 1.85 1r4bA1 LEU 177 HG 0.39 0.06 0.03 -0.04 1.64 2.08 1r4bA1 LEU 177 HD13 0.19 -0.04 0.02 -0.04 0.93 1.07 1r4bA1 LEU 177 HD23 0.09 0.02 0.04 -0.04 0.89 1.00 1r4bA1 MET 178 H 0.21 0.11 -0.19 -0.55 8.47 8.05 1r4bA1 MET 178 HA 0.18 0.35 1.00 -0.75 4.52 5.29 1r4bA1 MET 178 HB2 0.03 0.02 -0.03 -0.04 2.15 2.13 1r4bA1 MET 178 HB3 -0.03 -0.16 -0.01 -0.04 2.03 1.79 1r4bA1 MET 178 HG2 0.12 0.29 -0.15 -0.04 2.63 2.84 1r4bA1 MET 178 HG3 0.14 -0.05 -0.49 -0.04 2.56 2.11 1r4bA1 MET 178 HE3 0.01 0.00 -0.17 -0.04 2.10 1.89 1r4bA1 SER 179 H -0.34 0.19 0.12 -0.55 8.46 7.89 1r4bA1 SER 179 HA -0.16 0.24 0.62 -0.75 4.49 4.44 1r4bA1 SER 179 HB2 -0.57 0.03 -0.03 -0.04 3.95 3.35 1r4bA1 SER 179 HB3 -2.70 0.08 -0.07 -0.04 3.93 1.20 1r4bA1 ALA 180 H -0.18 0.06 -0.06 -0.55 8.40 7.67 1r4bA1 ALA 180 HA -0.13 0.10 0.23 -0.75 4.34 3.78 1r4bA1 ALA 180 HB3 -0.10 0.02 0.05 -0.04 1.41 1.34 1r4bA1 GLN 181 H -0.34 0.11 -0.37 -0.55 8.47 7.32 1r4bA1 GLN 181 HA -0.20 0.09 0.33 -0.75 4.36 3.82 1r4bA1 GLN 181 HB2 -0.28 0.03 0.09 -0.04 2.15 1.94 1r4bA1 GLN 181 HB3 -0.33 -0.05 0.03 -0.04 2.02 1.63 1r4bA1 GLN 181 HG2 -1.67 0.00 -0.16 -0.04 2.40 0.52 1r4bA1 GLN 181 HG3 -1.05 0.01 -0.28 -0.04 2.39 1.02 1r4bA1 GLN 181 HE21 -0.07 -0.00 -0.01 -0.04 6.97 6.84 1r4bA1 GLN 181 HE22 -0.16 -0.01 -0.04 -0.04 7.69 7.43 1r4bA1 PHE 182 H -0.21 0.61 -0.45 -0.55 8.34 7.75 1r4bA1 PHE 182 HA -0.03 0.15 0.79 -0.75 4.62 4.78 1r4bA1 PHE 182 HB2 -0.06 0.13 0.01 -0.04 3.15 3.18 1r4bA1 PHE 182 HB3 -0.03 -0.02 0.13 -0.04 3.06 3.10 1r4bA1 PHE 182 HD2 -0.00 0.05 -0.07 -0.04 7.28 7.21 1r4bA1 PHE 182 HE2 0.08 0.07 -0.07 -0.04 7.38 7.42 1r4bA1 PHE 182 HZ 0.07 0.05 -0.05 -0.04 7.32 7.34 1r4bA1 GLY 183 H -0.04 0.39 -0.24 -0.55 8.43 8.00 1r4bA1 GLY 183 HA2 -0.01 0.02 0.23 -0.51 4.01 3.74 1r4bA1 GLY 183 HA3 -0.03 0.04 0.29 -0.51 4.01 3.80 1r4bA1 GLY 184 H 0.01 0.07 -0.36 -0.55 8.43 7.60 1r4bA1 GLY 184 HA2 -0.00 0.23 0.88 -0.51 4.01 4.61 1r4bA1 GLY 184 HA3 -0.00 -0.05 0.28 -0.51 4.01 3.73 1r4bA1 ARG 185 H 0.04 0.46 -0.20 -0.55 8.46 8.21 1r4bA1 ARG 185 HA 0.02 0.09 0.63 -0.75 4.34 4.32 1r4bA1 ARG 185 HB2 0.03 0.12 0.12 -0.04 1.90 2.13 1r4bA1 ARG 185 HB3 -0.01 0.06 0.14 -0.04 1.80 1.96 1r4bA1 ARG 185 HG2 0.15 -0.06 0.03 -0.04 1.67 1.75 1r4bA1 ARG 185 HG3 0.12 -0.11 0.05 -0.04 1.67 1.69 1r4bA1 ARG 185 HD2 0.04 0.07 -0.10 -0.04 3.22 3.19 1r4bA1 ARG 185 HD3 0.08 -0.01 -0.05 -0.04 3.22 3.19 1r4bA1 PRO 186 HA -0.02 0.25 0.59 -0.51 4.44 4.76 1r4bA1 PRO 186 HB2 0.00 -0.06 0.03 -0.04 2.28 2.21 1r4bA1 PRO 186 HB3 -0.00 0.06 0.13 -0.04 2.02 2.17 1r4bA1 PRO 186 HG2 0.01 -0.09 0.19 -0.04 2.03 2.10 1r4bA1 PRO 186 HG3 0.00 0.10 0.14 -0.04 2.03 2.23 1r4bA1 PRO 186 HD2 -0.00 0.29 0.37 -0.04 3.68 4.30 1r4bA1 PRO 186 HD3 0.01 0.11 0.32 -0.04 3.65 4.04 1r4bA1 ILE 187 H -0.04 0.40 0.02 -0.55 8.25 8.08 1r4bA1 ILE 187 HA -0.06 0.27 1.03 -0.75 4.18 4.66 1r4bA1 ILE 187 HB -0.11 -0.08 -0.05 -0.04 1.89 1.61 1r4bA1 ILE 187 HG12 -0.00 0.05 -0.20 -0.04 1.49 1.30 1r4bA1 ILE 187 HG13 -0.00 -0.10 -0.55 -0.04 1.21 0.53 1r4bA1 ILE 187 HG23 -0.17 -0.01 -0.25 -0.04 0.93 0.46 1r4bA1 ILE 187 HD13 0.11 0.02 -0.27 -0.04 0.88 0.69 1r4bA1 VAL 188 H -0.09 0.72 0.35 -0.55 8.24 8.67 1r4bA1 VAL 188 HA -0.16 0.23 1.12 -0.75 4.13 4.56 1r4bA1 VAL 188 HB -0.03 -0.05 0.09 -0.04 2.12 2.09 1r4bA1 VAL 188 HG13 0.06 -0.02 -0.17 -0.04 0.97 0.79 1r4bA1 VAL 188 HG23 -0.00 -0.00 -0.18 -0.04 0.95 0.72 1r4bA1 THR 189 H -0.24 0.66 0.34 -0.55 8.28 8.49 1r4bA1 THR 189 HA -0.30 0.25 1.09 -0.75 4.39 4.68 1r4bA1 THR 189 HB -0.50 -0.04 0.08 -0.04 4.32 3.81 1r4bA1 THR 189 HG23 -1.10 -0.01 -0.31 -0.04 1.22 -0.24 1r4bA1 LYS 190 H -0.27 0.81 0.38 -0.55 8.42 8.79 1r4bA1 LYS 190 HA -0.41 0.24 0.98 -0.75 4.32 4.37 1r4bA1 LYS 190 HB2 -0.00 -0.04 0.03 -0.04 1.87 1.82 1r4bA1 LYS 190 HB3 -0.15 0.03 0.22 -0.04 1.79 1.85 1r4bA1 LYS 190 HG2 -0.30 0.02 -0.39 -0.04 1.46 0.76 1r4bA1 LYS 190 HG3 -0.42 0.00 -0.06 -0.04 1.46 0.94 1r4bA1 LYS 190 HD2 -0.12 -0.03 -0.03 -0.04 1.69 1.47 1r4bA1 LYS 190 HD3 -0.16 -0.01 -0.10 -0.04 1.68 1.38 1r4bA1 LYS 190 HE2 0.04 0.00 -0.07 -0.04 2.99 2.92 1r4bA1 LYS 190 HE3 0.08 -0.00 -0.07 -0.04 2.99 2.96 1r4bA1 PHE 191 H -0.20 0.77 0.27 -0.55 8.34 8.63 1r4bA1 PHE 191 HA -0.24 0.19 0.80 -0.75 4.62 4.61 1r4bA1 PHE 191 HB2 -0.21 -0.05 0.04 -0.04 3.15 2.89 1r4bA1 PHE 191 HB3 -0.18 0.03 -0.16 -0.04 3.06 2.71 1r4bA1 PHE 191 HD2 -0.23 0.01 -0.29 -0.04 7.28 6.73 1r4bA1 PHE 191 HE2 -0.74 0.00 -0.21 -0.04 7.38 6.39 1r4bA1 PHE 191 HZ -0.49 -0.00 -0.18 -0.04 7.32 6.60 1r4bA1 LYS 192 H -0.17 0.81 0.44 -0.55 8.42 8.94 1r4bA1 LYS 192 HA -0.24 0.18 0.93 -0.75 4.32 4.43 1r4bA1 LYS 192 HB2 -0.47 -0.04 0.23 -0.04 1.87 1.55 1r4bA1 LYS 192 HB3 -1.54 -0.01 0.01 -0.04 1.79 0.22 1r4bA1 LYS 192 HG2 -0.51 0.00 -0.08 -0.04 1.46 0.83 1r4bA1 LYS 192 HG3 -0.34 0.03 -0.10 -0.04 1.46 1.01 1r4bA1 LYS 192 HD2 -0.28 -0.03 -0.06 -0.04 1.69 1.29 1r4bA1 LYS 192 HD3 -0.50 -0.01 -0.04 -0.04 1.68 1.10 1r4bA1 LYS 192 HE2 -0.71 0.00 -0.06 -0.04 2.99 2.18 1r4bA1 LYS 192 HE3 -0.50 0.00 -0.07 -0.04 2.99 2.39 1r4bA1 VAL 193 H 0.12 0.74 0.29 -0.55 8.24 8.83 1r4bA1 VAL 193 HA -0.02 0.25 1.04 -0.75 4.13 4.65 1r4bA1 VAL 193 HB 0.03 0.00 0.07 -0.04 2.12 2.19 1r4bA1 VAL 193 HG13 0.01 0.03 -0.17 -0.04 0.97 0.80 1r4bA1 VAL 193 HG23 -0.04 -0.01 -0.28 -0.04 0.95 0.58 1r4bA1 THR 194 H 0.03 0.46 0.27 -0.55 8.28 8.50 1r4bA1 THR 194 HA -0.01 -0.01 0.56 -0.75 4.39 4.17 1r4bA1 THR 194 HB 0.08 0.03 0.08 -0.04 4.32 4.46 1r4bA1 THR 194 HG23 0.29 0.04 0.03 -0.04 1.22 1.53 1r4bA1 ASN 195 H -0.07 0.02 -0.04 -0.55 8.53 7.90 1r4bA1 ASN 195 HA 0.04 0.06 0.15 -0.75 4.76 4.26 1r4bA1 ASN 195 HB2 -0.03 -0.17 -0.06 -0.04 2.88 2.58 1r4bA1 ASN 195 HB3 -0.01 -0.03 0.03 -0.04 2.79 2.74 1r4bA1 ASN 195 HD21 0.03 0.00 -0.11 -0.04 7.03 6.91 1r4bA1 ASN 195 HD22 0.02 -0.06 -0.12 -0.04 7.74 7.53 1r4bA1 GLY 196 H 0.08 0.61 0.19 -0.55 8.43 8.76 1r4bA1 GLY 196 HA2 0.07 0.02 0.29 -0.51 4.01 3.88 1r4bA1 GLY 196 HA3 0.06 0.09 0.51 -0.51 4.01 4.16 1r4bA1 SER 197 H 0.07 0.38 -0.26 -0.55 8.46 8.10 1r4bA1 SER 197 HA 0.05 -0.13 0.35 -0.75 4.49 4.01 1r4bA1 SER 197 HB2 0.05 0.07 -0.05 -0.04 3.95 3.98 1r4bA1 SER 197 HB3 0.02 0.09 -0.10 -0.04 3.93 3.90 1r4bA1 LYS 198 H 0.01 -0.10 0.21 -0.55 8.42 7.98 1r4bA1 LYS 198 HA 0.08 0.28 0.68 -0.75 4.32 4.60 1r4bA1 LYS 198 HB2 -0.13 -0.08 0.20 -0.04 1.87 1.82 1r4bA1 LYS 198 HB3 -0.09 0.02 0.13 -0.04 1.79 1.80 1r4bA1 LYS 198 HG2 0.07 0.23 0.09 -0.04 1.46 1.81 1r4bA1 LYS 198 HG3 0.02 -0.11 0.14 -0.04 1.46 1.47 1r4bA1 LYS 198 HD2 -0.04 -0.07 0.06 -0.04 1.69 1.60 1r4bA1 LYS 198 HD3 -0.04 -0.02 0.04 -0.04 1.68 1.61 1r4bA1 LYS 198 HE2 0.07 0.14 -0.04 -0.04 2.99 3.11 1r4bA1 LYS 198 HE3 0.03 -0.05 0.01 -0.04 2.99 2.94 1r4bA1 GLY 199 H 0.21 0.62 0.17 -0.55 8.43 8.89 1r4bA1 GLY 199 HA2 0.26 0.18 0.50 -0.51 4.01 4.44 1r4bA1 GLY 199 HA3 0.13 0.06 0.43 -0.51 4.01 4.12 1r4bA1 GLY 200 H 0.24 0.47 0.21 -0.55 8.43 8.81 1r4bA1 GLY 200 HA2 0.30 0.18 0.81 -0.51 4.01 4.79 1r4bA1 GLY 200 HA3 -0.01 0.05 0.16 -0.51 4.01 3.70 1r4bA1 TYR 201 H 0.59 0.22 0.12 -0.55 8.29 8.68 1r4bA1 TYR 201 HA 0.25 0.19 0.84 -0.75 4.56 5.09 1r4bA1 TYR 201 HB2 0.25 0.05 0.14 -0.04 3.06 3.45 1r4bA1 TYR 201 HB3 0.02 0.06 0.25 -0.04 2.98 3.27 1r4bA1 TYR 201 HD2 0.13 0.10 -0.14 -0.04 7.15 7.21 1r4bA1 TYR 201 HE2 0.00 0.02 -0.08 -0.04 6.85 6.75 1r4bA1 ILE 202 H -0.14 0.57 0.28 -0.55 8.25 8.42 1r4bA1 ILE 202 HA 0.03 0.24 0.80 -0.75 4.18 4.50 1r4bA1 ILE 202 HB 0.01 -0.03 0.01 -0.04 1.89 1.83 1r4bA1 ILE 202 HG12 0.04 0.07 -0.10 -0.04 1.49 1.47 1r4bA1 ILE 202 HG13 -0.03 -0.04 -0.17 -0.04 1.21 0.93 1r4bA1 ILE 202 HG23 0.05 0.04 -0.27 -0.04 0.93 0.71 1r4bA1 ILE 202 HD13 0.08 -0.00 -0.14 -0.04 0.88 0.78 1r4bA1 ASP 203 H -0.91 0.15 -0.02 -0.55 8.40 7.08 1r4bA1 ASP 203 HA -0.20 -0.01 0.39 -0.75 4.63 4.06 1r4bA1 ASP 203 HB2 -0.62 -0.06 0.15 -0.04 2.71 2.14 1r4bA1 ASP 203 HB3 -0.53 0.15 0.05 -0.04 2.70 2.33 1r4bA1 PRO 204 HA -0.20 0.07 0.44 -0.51 4.44 4.24 1r4bA1 PRO 204 HB2 -1.06 0.07 -0.10 -0.04 2.28 1.15 1r4bA1 PRO 204 HB3 -0.43 0.04 0.05 -0.04 2.02 1.65 1r4bA1 PRO 204 HG2 -1.01 0.10 -0.03 -0.04 2.03 1.06 1r4bA1 PRO 204 HG3 -0.25 0.00 -0.00 -0.04 2.03 1.73 1r4bA1 PRO 204 HD2 -0.53 0.16 -0.27 -0.04 3.68 3.01 1r4bA1 PRO 204 HD3 -0.49 -0.04 -0.04 -0.04 3.65 3.04 1r4bA1 ILE 205 H -0.18 0.36 -0.39 -0.55 8.25 7.49 1r4bA1 ILE 205 HA -0.05 0.27 0.95 -0.75 4.18 4.59 1r4bA1 ILE 205 HB 0.03 -0.01 0.13 -0.04 1.89 1.99 1r4bA1 ILE 205 HG12 -0.00 -0.04 -0.02 -0.04 1.49 1.39 1r4bA1 ILE 205 HG13 0.01 0.03 -0.16 -0.04 1.21 1.05 1r4bA1 ILE 205 HG23 0.07 -0.02 -0.16 -0.04 0.93 0.78 1r4bA1 ILE 205 HD13 0.11 -0.01 -0.03 -0.04 0.88 0.92 1r4bA1 SER 206 H -0.08 0.29 -0.14 -0.55 8.46 7.97 1r4bA1 SER 206 HA 0.03 0.06 0.46 -0.75 4.49 4.29 1r4bA1 SER 206 HB2 0.01 -0.00 -0.06 -0.04 3.95 3.85 1r4bA1 SER 206 HB3 -0.02 0.05 -0.06 -0.04 3.93 3.86 1r4bA1 TYR 207 H 0.07 0.13 0.10 -0.55 8.29 8.04 1r4bA1 TYR 207 HA -0.22 0.12 0.55 -0.75 4.56 4.25 1r4bA1 TYR 207 HB2 -0.25 0.08 0.09 -0.04 3.06 2.93 1r4bA1 TYR 207 HB3 -0.64 0.03 -0.15 -0.04 2.98 2.19 1r4bA1 TYR 207 HD2 -1.31 0.02 -0.07 -0.04 7.15 5.75 1r4bA1 TYR 207 HE2 -0.21 -0.02 0.02 -0.04 6.85 6.60 1r4bA1 PHE 208 H 0.08 -0.04 -0.40 -0.55 8.34 7.43 1r4bA1 PHE 208 HA -0.05 0.27 0.85 -0.75 4.62 4.94 1r4bA1 PHE 208 HB2 0.04 -0.09 0.12 -0.04 3.15 3.18 1r4bA1 PHE 208 HB3 0.02 0.01 0.05 -0.04 3.06 3.09 1r4bA1 PHE 208 HD2 0.06 0.01 -0.02 -0.04 7.28 7.28 1r4bA1 PHE 208 HE2 0.07 0.11 0.05 -0.04 7.38 7.56 1r4bA1 PHE 208 HZ 0.05 0.02 0.06 -0.04 7.32 7.41 1r4bA1 PRO 209 HA -0.01 -0.06 0.48 -0.51 4.44 4.33 1r4bA1 PRO 209 HB2 -0.03 -0.03 -0.04 -0.04 2.28 2.14 1r4bA1 PRO 209 HB3 -0.06 0.15 0.07 -0.04 2.02 2.13 1r4bA1 PRO 209 HG2 -0.04 -0.02 0.05 -0.04 2.03 1.99 1r4bA1 PRO 209 HG3 -0.08 0.08 0.02 -0.04 2.03 2.00 1r4bA1 PRO 209 HD2 -0.08 0.17 0.09 -0.04 3.68 3.81 1r4bA1 PRO 209 HD3 -0.13 0.34 -0.31 -0.04 3.65 3.51 1r4bA1 GLY 210 H -0.00 0.02 0.22 -0.55 8.43 8.12 1r4bA1 GLY 210 HA2 0.02 -0.02 0.35 -0.51 4.01 3.84 1r4bA1 GLY 210 HA3 0.01 0.28 0.78 -0.51 4.01 4.57 1r4bA1 GLN 211 H 0.04 0.33 -0.06 -0.55 8.47 8.23 1r4bA1 GLN 211 HA -0.00 0.17 0.67 -0.75 4.36 4.44 1r4bA1 GLN 211 HB2 0.07 -0.03 0.08 -0.04 2.15 2.23 1r4bA1 GLN 211 HB3 0.05 0.00 0.05 -0.04 2.02 2.08 1r4bA1 GLN 211 HG2 -0.02 -0.01 -0.03 -0.04 2.40 2.30 1r4bA1 GLN 211 HG3 0.06 0.14 -0.08 -0.04 2.39 2.47 1r4bA1 GLN 211 HE21 -0.30 0.01 -0.00 -0.04 6.97 6.63 1r4bA1 GLN 211 HE22 -0.16 -0.01 -0.02 -0.04 7.69 7.46 1r4bA1 LEU 212 H 0.02 -0.04 -0.12 -0.55 8.37 7.68 1r4bA1 LEU 212 HA 0.11 -0.01 0.29 -0.75 4.35 3.98 1r4bA1 LEU 212 HB2 0.15 0.09 0.15 -0.04 1.64 1.99 1r4bA1 LEU 212 HB3 0.28 -0.03 0.14 -0.04 1.64 1.99 1r4bA1 LEU 212 HG 0.06 0.19 -0.43 -0.04 1.64 1.42 1r4bA1 LEU 212 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.86 1r4bA1 LEU 212 HD23 0.13 -0.03 -0.05 -0.04 0.89 0.90 1r4bA1 GLU 213 H -0.02 -0.04 -0.09 -0.55 8.60 7.90 1r4bA1 GLU 213 HA 0.15 0.41 0.60 -0.75 4.29 4.70 1r4bA1 GLU 213 HB2 0.10 0.01 -0.00 -0.04 2.09 2.15 1r4bA1 GLU 213 HB3 0.03 -0.14 0.02 -0.04 1.99 1.86 1r4bA1 GLU 213 HG2 0.12 -0.08 -0.36 -0.04 2.34 1.98 1r4bA1 GLU 213 HG3 0.15 0.27 0.02 -0.04 2.34 2.74 1r4bA1 VAL 214 H 0.19 0.51 0.19 -0.55 8.24 8.58 1r4bA1 VAL 214 HA 0.23 0.24 0.87 -0.75 4.13 4.72 1r4bA1 VAL 214 HB 0.19 -0.04 -0.05 -0.04 2.12 2.18 1r4bA1 VAL 214 HG13 0.23 0.01 -0.40 -0.04 0.97 0.77 1r4bA1 VAL 214 HG23 0.46 -0.01 -0.19 -0.04 0.95 1.16 1r4bA1 LEU 215 H 0.16 0.56 0.23 -0.55 8.37 8.77 1r4bA1 LEU 215 HA 0.11 0.20 0.80 -0.75 4.35 4.70 1r4bA1 LEU 215 HB2 0.04 -0.08 -0.03 -0.04 1.64 1.53 1r4bA1 LEU 215 HB3 0.08 -0.02 0.05 -0.04 1.64 1.72 1r4bA1 LEU 215 HG 0.14 0.13 -0.25 -0.04 1.64 1.63 1r4bA1 LEU 215 HD13 -0.16 0.00 -0.17 -0.04 0.93 0.56 1r4bA1 LEU 215 HD23 -0.41 -0.02 -0.11 -0.04 0.89 0.32 1r4bA1 LEU 216 H 0.06 0.57 0.31 -0.55 8.37 8.77 1r4bA1 LEU 216 HA -0.08 0.20 0.82 -0.75 4.35 4.54 1r4bA1 LEU 216 HB2 -0.13 -0.08 0.08 -0.04 1.64 1.47 1r4bA1 LEU 216 HB3 -0.15 0.09 0.07 -0.04 1.64 1.61 1r4bA1 LEU 216 HG -0.09 0.02 -0.21 -0.04 1.64 1.32 1r4bA1 LEU 216 HD13 -0.44 -0.02 -0.15 -0.04 0.93 0.28 1r4bA1 LEU 216 HD23 -0.03 0.03 -0.17 -0.04 0.89 0.69 1r4bA1 PRO 217 HA -0.26 -0.03 0.35 -0.51 4.44 3.99 1r4bA1 PRO 217 HB2 -0.24 0.14 -0.08 -0.04 2.28 2.07 1r4bA1 PRO 217 HB3 -0.42 0.01 0.09 -0.04 2.02 1.66 1r4bA1 PRO 217 HG2 -0.34 0.04 0.06 -0.04 2.03 1.75 1r4bA1 PRO 217 HG3 -1.09 0.03 0.03 -0.04 2.03 0.95 1r4bA1 PRO 217 HD2 -0.28 0.16 0.14 -0.04 3.68 3.67 1r4bA1 PRO 217 HD3 -0.60 0.17 -0.03 -0.04 3.65 3.15 1r4bA1 ARG 218 H -0.09 0.04 0.09 -0.55 8.46 7.95 1r4bA1 ARG 218 HA -0.16 0.33 0.45 -0.75 4.34 4.20 1r4bA1 ARG 218 HB2 -0.32 0.31 -0.10 -0.04 1.90 1.75 1r4bA1 ARG 218 HB3 -1.23 -0.15 -0.10 -0.04 1.80 0.27 1r4bA1 ARG 218 HG2 -0.17 -0.08 0.01 -0.04 1.67 1.38 1r4bA1 ARG 218 HG3 -0.13 0.06 -0.27 -0.04 1.67 1.29 1r4bA1 ARG 218 HD2 -0.19 0.08 -0.01 -0.04 3.22 3.06 1r4bA1 ARG 218 HD3 -0.55 -0.09 -0.02 -0.04 3.22 2.52 1r4bA1 ASN 219 H -0.07 0.34 0.08 -0.55 8.53 8.34 1r4bA1 ASN 219 HA -0.06 0.10 0.27 -0.75 4.76 4.31 1r4bA1 ASN 219 HB2 -0.03 0.09 -0.14 -0.04 2.88 2.77 1r4bA1 ASN 219 HB3 -0.02 -0.04 0.17 -0.04 2.79 2.85 1r4bA1 ASN 219 HD21 0.07 0.04 0.02 -0.04 7.03 7.12 1r4bA1 ASN 219 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.68 1r4bA1 ASN 220 H -0.03 0.14 -0.21 -0.55 8.53 7.89 1r4bA1 ASN 220 HA -0.02 0.10 0.46 -0.75 4.76 4.54 1r4bA1 ASN 220 HB2 -0.06 0.29 -0.25 -0.04 2.88 2.82 1r4bA1 ASN 220 HB3 0.03 -0.10 -0.00 -0.04 2.79 2.68 1r4bA1 ASN 220 HD21 -0.09 0.04 -0.02 -0.04 7.03 6.92 1r4bA1 ASN 220 HD22 -0.11 -0.04 -0.07 -0.04 7.74 7.48 1r4bA1 SER 221 H 0.01 0.12 0.19 -0.55 8.46 8.24 1r4bA1 SER 221 HA -0.10 0.23 0.66 -0.75 4.49 4.52 1r4bA1 SER 221 HB2 0.03 -0.05 0.14 -0.04 3.95 4.03 1r4bA1 SER 221 HB3 0.01 -0.00 -0.02 -0.04 3.93 3.87 1r4bA1 TYR 222 H -0.37 0.62 0.44 -0.55 8.29 8.43 1r4bA1 TYR 222 HA 0.10 0.25 0.79 -0.75 4.56 4.95 1r4bA1 TYR 222 HB2 0.15 -0.07 -0.04 -0.04 3.06 3.06 1r4bA1 TYR 222 HB3 0.14 0.03 -0.11 -0.04 2.98 2.99 1r4bA1 TYR 222 HD2 0.08 0.04 -0.28 -0.04 7.15 6.94 1r4bA1 TYR 222 HE2 0.10 -0.02 -0.15 -0.04 6.85 6.74 1r4bA1 TYR 223 H 0.34 0.53 0.33 -0.55 8.29 8.93 1r4bA1 TYR 223 HA 0.09 0.22 0.82 -0.75 4.56 4.94 1r4bA1 TYR 223 HB2 0.16 -0.00 -0.01 -0.04 3.06 3.16 1r4bA1 TYR 223 HB3 0.17 -0.06 0.18 -0.04 2.98 3.23 1r4bA1 TYR 223 HD2 0.08 -0.08 -0.24 -0.04 7.15 6.88 1r4bA1 TYR 223 HE2 0.05 0.07 -0.17 -0.04 6.85 6.75 1r4bA1 ILE 224 H -0.25 0.73 0.30 -0.55 8.25 8.48 1r4bA1 ILE 224 HA -0.08 0.15 0.96 -0.75 4.18 4.45 1r4bA1 ILE 224 HB -0.11 0.26 0.31 -0.04 1.89 2.31 1r4bA1 ILE 224 HG12 0.06 -0.05 -0.10 -0.04 1.49 1.37 1r4bA1 ILE 224 HG13 0.15 -0.02 -0.10 -0.04 1.21 1.20 1r4bA1 ILE 224 HG23 -0.06 -0.04 -0.13 -0.04 0.93 0.65 1r4bA1 ILE 224 HD13 0.04 0.01 -0.10 -0.04 0.88 0.79 1r4bA1 SER 225 H -0.09 0.43 0.32 -0.55 8.46 8.58 1r4bA1 SER 225 HA -0.11 0.12 0.67 -0.75 4.49 4.41 1r4bA1 SER 225 HB2 0.12 -0.02 0.07 -0.04 3.95 4.08 1r4bA1 SER 225 HB3 0.26 -0.00 -0.03 -0.04 3.93 4.12 1r4bA1 ASP 226 H -0.07 0.35 0.19 -0.55 8.40 8.33 1r4bA1 ASP 226 HA -0.02 0.15 0.73 -0.75 4.63 4.74 1r4bA1 ASP 226 HB2 -0.01 0.06 -0.28 -0.04 2.71 2.43 1r4bA1 ASP 226 HB3 -0.03 -0.09 -0.02 -0.04 2.70 2.51 1r4bA1 MET 227 H 0.02 0.30 0.17 -0.55 8.47 8.41 1r4bA1 MET 227 HA 0.04 0.32 0.79 -0.75 4.52 4.91 1r4bA1 MET 227 HB2 0.04 -0.03 0.03 -0.04 2.15 2.14 1r4bA1 MET 227 HB3 0.18 0.00 -0.02 -0.04 2.03 2.15 1r4bA1 MET 227 HG2 -0.01 0.07 -0.06 -0.04 2.63 2.59 1r4bA1 MET 227 HG3 -0.02 -0.11 -0.50 -0.04 2.56 1.89 1r4bA1 MET 227 HE3 0.05 -0.00 -0.17 -0.04 2.10 1.94 1r4bA1 GLN 228 H 0.07 0.63 0.31 -0.55 8.47 8.94 1r4bA1 GLN 228 HA 0.17 0.16 0.92 -0.75 4.36 4.86 1r4bA1 GLN 228 HB2 -0.00 -0.04 -0.07 -0.04 2.15 2.00 1r4bA1 GLN 228 HB3 -0.00 0.12 0.02 -0.04 2.02 2.11 1r4bA1 GLN 228 HG2 0.04 0.04 -0.04 -0.04 2.40 2.41 1r4bA1 GLN 228 HG3 0.04 -0.10 -0.48 -0.04 2.39 1.80 1r4bA1 GLN 228 HE21 -0.00 -0.01 -0.08 -0.04 6.97 6.84 1r4bA1 GLN 228 HE22 0.00 -0.03 -0.14 -0.04 7.69 7.48 1r4bA1 ILE 229 H -0.14 0.14 0.17 -0.55 8.25 7.88 1r4bA1 ILE 229 HA -0.30 0.23 0.99 -0.75 4.18 4.35 1r4bA1 ILE 229 HB -0.20 -0.02 0.15 -0.04 1.89 1.77 1r4bA1 ILE 229 HG12 -0.82 0.05 -0.03 -0.04 1.49 0.65 1r4bA1 ILE 229 HG13 -1.23 -0.06 -0.04 -0.04 1.21 -0.17 1r4bA1 ILE 229 HG23 -0.18 0.07 0.03 -0.04 0.93 0.80 1r4bA1 ILE 229 HD13 -0.32 0.01 -0.05 -0.04 0.88 0.47 1r4bA1 SER 230 H -0.12 0.59 0.30 -0.55 8.46 8.68 1r4bA1 SER 230 HA -0.05 0.15 0.46 -0.75 4.49 4.29 1r4bA1 SER 230 HB2 -0.04 0.03 0.10 -0.04 3.95 4.00 1r4bA1 SER 230 HB3 -0.06 0.10 0.02 -0.04 3.93 3.95 1r4bA1 PRO 231 HA -0.03 0.12 0.45 -0.51 4.44 4.48 1r4bA1 PRO 231 HB2 -0.02 0.01 0.04 -0.04 2.28 2.26 1r4bA1 PRO 231 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 1r4bA1 PRO 231 HG2 -0.02 0.04 0.08 -0.04 2.03 2.09 1r4bA1 PRO 231 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 1r4bA1 PRO 231 HD2 -0.03 0.09 0.20 -0.04 3.68 3.89 1r4bA1 PRO 231 HD3 -0.03 0.18 0.21 -0.04 3.65 3.97 1r4bA1 ASN 232 H -0.04 0.07 -0.26 -0.55 8.53 7.75 1r4bA1 ASN 232 HA -0.03 0.20 0.63 -0.75 4.76 4.81 1r4bA1 ASN 232 HB2 -0.02 0.06 0.11 -0.04 2.88 2.98 1r4bA1 ASN 232 HB3 -0.02 -0.00 0.04 -0.04 2.79 2.76 1r4bA1 ASN 232 HD21 -0.03 0.11 -0.08 -0.04 7.03 6.99 1r4bA1 ASN 232 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.67 1r4bA1 ASN 233 H -0.05 0.50 -0.41 -0.55 8.53 8.02 1r4bA1 ASN 233 HA -0.08 0.08 0.32 -0.75 4.76 4.33 1r4bA1 ASN 233 HB2 -0.04 0.27 -0.00 -0.04 2.88 3.08 1r4bA1 ASN 233 HB3 -0.05 -0.11 0.26 -0.04 2.79 2.85 1r4bA1 ASN 233 HD21 -0.03 -0.02 -0.04 -0.04 7.03 6.91 1r4bA1 ASN 233 HD22 -0.03 0.02 -0.12 -0.04 7.74 7.58 1r4bA1 ARG 234 H -0.05 -0.03 -0.27 -0.55 8.46 7.55 1r4bA1 ARG 234 HA -0.04 0.25 1.05 -0.75 4.34 4.84 1r4bA1 ARG 234 HB2 -0.03 -0.07 -0.09 -0.04 1.90 1.67 1r4bA1 ARG 234 HB3 -0.02 0.07 0.10 -0.04 1.80 1.91 1r4bA1 ARG 234 HG2 -0.02 0.05 -0.27 -0.04 1.67 1.39 1r4bA1 ARG 234 HG3 -0.03 0.18 -0.33 -0.04 1.67 1.45 1r4bA1 ARG 234 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.10 1r4bA1 ARG 234 HD3 -0.02 -0.06 -0.05 -0.04 3.22 3.05 1r4bA1 GLN 235 H -0.08 -0.03 0.08 -0.55 8.47 7.89 1r4bA1 GLN 235 HA -0.05 0.43 0.94 -0.75 4.36 4.92 1r4bA1 GLN 235 HB2 -0.04 -0.05 -0.23 -0.04 2.15 1.79 1r4bA1 GLN 235 HB3 -0.05 -0.19 -0.04 -0.04 2.02 1.69 1r4bA1 GLN 235 HG2 -0.05 0.00 -0.18 -0.04 2.40 2.14 1r4bA1 GLN 235 HG3 -0.03 0.34 0.01 -0.04 2.39 2.67 1r4bA1 GLN 235 HE21 -0.01 -0.06 -0.07 -0.04 6.97 6.79 1r4bA1 GLN 235 HE22 -0.01 0.51 -0.08 -0.04 7.69 8.07 1r4bA1 ILE 236 H -0.06 0.86 0.41 -0.55 8.25 8.90 1r4bA1 ILE 236 HA -0.15 0.20 1.00 -0.75 4.18 4.48 1r4bA1 ILE 236 HB -0.03 0.02 0.16 -0.04 1.89 2.00 1r4bA1 ILE 236 HG12 -0.33 -0.01 -0.07 -0.04 1.49 1.04 1r4bA1 ILE 236 HG13 -0.14 -0.03 -0.23 -0.04 1.21 0.77 1r4bA1 ILE 236 HG23 0.09 -0.01 -0.21 -0.04 0.93 0.75 1r4bA1 ILE 236 HD13 0.07 -0.01 -0.10 -0.04 0.88 0.80 1r4bA1 MET 237 H -0.05 0.77 0.28 -0.55 8.47 8.92 1r4bA1 MET 237 HA -0.06 0.31 1.05 -0.75 4.52 5.07 1r4bA1 MET 237 HB2 -0.03 -0.06 0.06 -0.04 2.15 2.08 1r4bA1 MET 237 HB3 -0.03 0.03 -0.04 -0.04 2.03 1.95 1r4bA1 MET 237 HG2 -0.03 0.07 -0.15 -0.04 2.63 2.47 1r4bA1 MET 237 HG3 -0.05 -0.06 -0.30 -0.04 2.56 2.11 1r4bA1 MET 237 HE3 -0.03 -0.01 -0.05 -0.04 2.10 1.97 1r4bA1 ILE 238 H -0.12 0.74 0.38 -0.55 8.25 8.70 1r4bA1 ILE 238 HA -0.07 0.26 1.06 -0.75 4.18 4.67 1r4bA1 ILE 238 HB -0.24 -0.06 0.03 -0.04 1.89 1.59 1r4bA1 ILE 238 HG12 -0.02 0.04 -0.13 -0.04 1.49 1.34 1r4bA1 ILE 238 HG13 -0.06 -0.09 -0.41 -0.04 1.21 0.61 1r4bA1 ILE 238 HG23 -0.15 0.01 -0.17 -0.04 0.93 0.57 1r4bA1 ILE 238 HD13 -0.06 -0.00 -0.19 -0.04 0.88 0.59 1r4bA1 THR 239 H -0.10 0.64 0.34 -0.55 8.28 8.61 1r4bA1 THR 239 HA -0.22 0.30 1.05 -0.75 4.39 4.77 1r4bA1 THR 239 HB -0.08 -0.11 0.15 -0.04 4.32 4.25 1r4bA1 THR 239 HG23 -0.14 0.01 -0.03 -0.04 1.22 1.03 1r4bA1 ALA 240 H -0.30 0.74 0.41 -0.55 8.40 8.70 1r4bA1 ALA 240 HA -0.05 0.28 1.13 -0.75 4.34 4.94 1r4bA1 ALA 240 HB3 -0.32 -0.02 -0.15 -0.04 1.41 0.87 1r4bA1 MET 241 H 0.13 0.59 0.40 -0.55 8.47 9.04 1r4bA1 MET 241 HA -0.17 0.28 1.22 -0.75 4.52 5.10 1r4bA1 MET 241 HB2 0.17 -0.04 0.14 -0.04 2.15 2.38 1r4bA1 MET 241 HB3 -0.45 0.05 0.01 -0.04 2.03 1.60 1r4bA1 MET 241 HG2 -0.16 0.04 -0.05 -0.04 2.63 2.42 1r4bA1 MET 241 HG3 0.01 -0.10 -0.28 -0.04 2.56 2.15 1r4bA1 MET 241 HE3 0.13 0.01 -0.05 -0.04 2.10 2.14 1r4bA1 ILE 242 H -0.28 0.78 0.42 -0.55 8.25 8.62 1r4bA1 ILE 242 HA -0.09 0.16 1.02 -0.75 4.18 4.52 1r4bA1 ILE 242 HB -0.07 -0.02 0.08 -0.04 1.89 1.83 1r4bA1 ILE 242 HG12 0.12 0.18 -0.06 -0.04 1.49 1.70 1r4bA1 ILE 242 HG13 0.12 -0.15 -0.50 -0.04 1.21 0.64 1r4bA1 ILE 242 HG23 -0.02 -0.00 -0.05 -0.04 0.93 0.81 1r4bA1 ILE 242 HD13 -0.19 0.00 -0.16 -0.04 0.88 0.49 1r4bA1 PHE 243 H 0.08 0.18 0.19 -0.55 8.34 8.24 1r4bA1 PHE 243 HA 0.07 0.14 0.93 -0.75 4.62 5.01 1r4bA1 PHE 243 HB2 0.03 0.02 0.01 -0.04 3.15 3.18 1r4bA1 PHE 243 HB3 0.04 0.03 0.13 -0.04 3.06 3.22 1r4bA1 PHE 243 HD2 0.06 0.03 -0.05 -0.04 7.28 7.28 1r4bA1 PHE 243 HE2 0.06 0.01 -0.09 -0.04 7.38 7.32 1r4bA1 PHE 243 HZ 0.03 -0.00 -0.08 -0.04 7.32 7.23 1r4bA1 LYS 244 H 0.07 0.24 0.02 -0.55 8.42 8.20 1r4bA1 LYS 244 HA 0.07 0.30 0.57 -0.75 4.32 4.51 1r4bA1 LYS 244 HB2 0.07 -0.04 0.01 -0.04 1.87 1.87 1r4bA1 LYS 244 HB3 0.04 0.04 0.09 -0.04 1.79 1.92 1r4bA1 LYS 244 HG2 0.06 0.07 0.04 -0.04 1.46 1.60 1r4bA1 LYS 244 HG3 0.11 0.04 -0.38 -0.04 1.46 1.19 1r4bA1 LYS 244 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.64 1r4bA1 LYS 244 HD3 0.04 0.01 0.00 -0.04 1.68 1.69 1r4bA1 LYS 244 HE2 0.04 0.05 -0.02 -0.04 2.99 3.01 1r4bA1 LYS 244 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.92