============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 26 0.840 16.045 -17.959 35.610 -99.200 -91.000 TRP 31 1.040 16.789 -14.105 23.399 -99.200 -91.000 TRP6 31 1.020 16.875 -13.204 21.211 -99.200 -91.000 PHE 33 1.000 6.107 -13.656 27.374 -99.200 -91.000 TRP 34 1.040 10.221 -12.486 19.816 -99.200 -91.000 TRP6 34 1.020 12.069 -13.171 18.496 -99.200 -91.000 TYR 45 0.840 10.281 7.823 32.610 -99.200 -91.000 HIS 48 0.900 3.166 9.628 26.193 -99.200 -91.000 TYR 54 0.840 12.303 0.353 31.484 -99.200 -91.000 HIS 61 0.900 22.107 2.724 34.953 -99.200 -91.000 HIS 62 0.900 27.312 1.685 39.018 -99.200 -91.000 TYR 87 0.840 1.056 1.781 19.135 -99.200 -91.000 TYR 91 0.840 -0.381 -6.534 25.183 -99.200 -91.000 HIS 96 0.900 6.119 -6.618 15.911 -99.200 -91.000 TYR 97 0.840 2.905 -13.764 18.568 -99.200 -91.000 TYR 99 0.840 11.360 -20.781 12.594 -99.200 -91.000 TYR 102 0.840 19.135 -19.914 17.254 -99.200 -91.000 TYR 116 0.840 29.458 -12.681 7.715 -99.200 -91.000 PHE 125 1.000 29.867 -8.290 31.361 -99.200 -91.000 TYR 128 0.840 35.118 -10.469 38.241 -99.200 -91.000 PHE 131 1.000 31.477 -3.487 32.497 -99.200 -91.000 TYR 134 0.840 34.863 0.346 28.517 -99.200 -91.000 TYR 139 0.840 36.204 -5.155 32.243 -99.200 -91.000 HIS 141 0.900 38.403 -8.989 37.287 -99.200 -91.000 HIS 150 0.900 24.688 -5.631 32.997 -99.200 -91.000 TRP 157 1.040 34.263 -10.076 14.543 -99.200 -91.000 TRP6 157 1.020 32.130 -10.801 13.804 -99.200 -91.000 TYR 165 0.840 37.046 -4.660 19.598 -99.200 -91.000 TRP 166 1.040 33.225 -11.400 22.304 -99.200 -91.000 TRP6 166 1.020 32.680 -12.496 20.279 -99.200 -91.000 TRP 172 1.040 24.432 -0.223 33.344 -99.200 -91.000 TRP6 172 1.020 26.532 -0.588 34.395 -99.200 -91.000 TRP 176 1.040 28.948 2.719 32.291 -99.200 -91.000 TRP6 176 1.020 29.451 0.972 30.776 -99.200 -91.000 PHE 181 1.000 26.850 1.411 21.112 -99.200 -91.000 PHE 182 1.000 30.376 -3.820 27.703 -99.200 -91.000 HIS 190 0.900 38.620 -11.367 30.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1csbB1 VAL 50 HA 0.01 -0.08 0.21 -0.75 4.13 3.52 1csbB1 VAL 50 HB 0.02 -0.03 0.05 -0.04 2.12 2.12 1csbB1 VAL 50 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.93 1csbB1 VAL 50 HG23 0.02 -0.00 -0.08 -0.04 0.95 0.85 1csbB1 SER 51 H 0.01 0.17 0.11 -0.55 8.46 8.20 1csbB1 SER 51 HA 0.01 0.15 0.65 -0.75 4.49 4.55 1csbB1 SER 51 HB2 -0.01 0.03 -0.06 -0.04 3.95 3.86 1csbB1 SER 51 HB3 -0.00 -0.08 0.14 -0.04 3.93 3.95 1csbB1 VAL 52 H -0.03 0.14 0.10 -0.55 8.24 7.90 1csbB1 VAL 52 HA -0.02 0.00 0.44 -0.75 4.13 3.81 1csbB1 VAL 52 HB -0.07 0.03 0.07 -0.04 2.12 2.10 1csbB1 VAL 52 HG13 -0.27 0.00 0.06 -0.04 0.97 0.73 1csbB1 VAL 52 HG23 -0.31 -0.01 -0.33 -0.04 0.95 0.26 1csbB1 GLU 53 H -0.03 0.10 0.15 -0.55 8.60 8.28 1csbB1 GLU 53 HA -0.08 0.14 0.68 -0.75 4.29 4.27 1csbB1 GLU 53 HB2 -0.03 0.05 0.06 -0.04 2.09 2.14 1csbB1 GLU 53 HB3 -0.03 -0.16 0.05 -0.04 1.99 1.82 1csbB1 GLU 53 HG2 -0.05 0.27 -0.20 -0.04 2.34 2.32 1csbB1 GLU 53 HG3 -0.06 0.04 0.02 -0.04 2.34 2.29 1csbB1 VAL 54 H -0.14 0.19 0.10 -0.55 8.24 7.84 1csbB1 VAL 54 HA -0.12 0.13 0.55 -0.75 4.13 3.95 1csbB1 VAL 54 HB -0.26 -0.03 0.04 -0.04 2.12 1.82 1csbB1 VAL 54 HG13 -0.24 0.02 -0.17 -0.04 0.97 0.54 1csbB1 VAL 54 HG23 -0.26 0.04 -0.08 -0.04 0.95 0.61 1csbB1 SER 55 H -0.08 0.66 0.21 -0.55 8.46 8.71 1csbB1 SER 55 HA -0.06 0.19 0.51 -0.75 4.49 4.37 1csbB1 SER 55 HB2 -0.05 0.08 -0.65 -0.04 3.95 3.29 1csbB1 SER 55 HB3 -0.04 0.05 0.01 -0.04 3.93 3.92 1csbB1 ALA 56 H -0.08 0.30 0.21 -0.55 8.40 8.29 1csbB1 ALA 56 HA -0.12 0.08 0.38 -0.75 4.34 3.93 1csbB1 ALA 56 HB3 -0.20 0.02 0.09 -0.04 1.41 1.28 1csbB1 GLU 57 H 0.11 0.16 -0.17 -0.55 8.60 8.15 1csbB1 GLU 57 HA 0.15 0.02 0.31 -0.75 4.29 4.02 1csbB1 GLU 57 HB2 0.16 -0.04 -0.14 -0.04 2.09 2.02 1csbB1 GLU 57 HB3 0.06 0.09 -0.06 -0.04 1.99 2.03 1csbB1 GLU 57 HG2 0.01 0.10 -0.13 -0.04 2.34 2.28 1csbB1 GLU 57 HG3 0.02 -0.01 -0.24 -0.04 2.34 2.08 1csbB1 ASP 58 H 0.03 0.14 -0.28 -0.55 8.40 7.74 1csbB1 ASP 58 HA 0.08 0.05 0.28 -0.75 4.63 4.28 1csbB1 ASP 58 HB2 0.06 -0.00 0.06 -0.04 2.71 2.78 1csbB1 ASP 58 HB3 0.02 0.13 0.05 -0.04 2.70 2.86 1csbB1 LEU 59 H -0.02 0.36 -0.26 -0.55 8.37 7.90 1csbB1 LEU 59 HA -0.12 0.09 0.49 -0.75 4.35 4.06 1csbB1 LEU 59 HB2 -0.05 0.03 0.00 -0.04 1.64 1.58 1csbB1 LEU 59 HB3 -0.10 0.08 0.10 -0.04 1.64 1.68 1csbB1 LEU 59 HG -0.13 0.01 -0.33 -0.04 1.64 1.15 1csbB1 LEU 59 HD13 -0.16 -0.02 -0.04 -0.04 0.93 0.67 1csbB1 LEU 59 HD23 -0.18 -0.01 -0.10 -0.04 0.89 0.56 1csbB1 LEU 60 H -0.04 0.69 0.01 -0.55 8.37 8.47 1csbB1 LEU 60 HA -0.08 -0.03 0.31 -0.75 4.35 3.80 1csbB1 LEU 60 HB2 0.00 -0.03 0.05 -0.04 1.64 1.62 1csbB1 LEU 60 HB3 0.04 0.09 0.09 -0.04 1.64 1.83 1csbB1 LEU 60 HG -0.01 0.03 -0.30 -0.04 1.64 1.31 1csbB1 LEU 60 HD13 -0.02 -0.03 -0.17 -0.04 0.93 0.67 1csbB1 LEU 60 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.88 1csbB1 THR 61 H -0.03 0.50 -0.30 -0.55 8.28 7.90 1csbB1 THR 61 HA -0.04 0.12 0.61 -0.75 4.39 4.32 1csbB1 THR 61 HB -0.02 -0.07 -0.62 -0.04 4.32 3.57 1csbB1 THR 61 HG23 -0.02 0.03 -0.16 -0.04 1.22 1.04 1csbB1 CYS 62 H -0.08 0.39 -0.14 -0.55 8.50 8.12 1csbB1 CYS 62 HA -0.03 0.18 1.07 -0.75 4.58 5.04 1csbB1 CYS 62 HB2 0.08 0.28 0.07 -0.04 2.97 3.36 1csbB1 CYS 62 HB3 0.14 -0.05 0.08 -0.04 2.97 3.11 1csbB1 CYS 63 H -0.31 0.43 -0.05 -0.55 8.50 8.02 1csbB1 CYS 63 HA -1.15 0.10 0.61 -0.75 4.58 3.39 1csbB1 CYS 63 HB2 -0.64 0.08 0.12 -0.04 2.97 2.49 1csbB1 CYS 63 HB3 -0.27 -0.04 0.06 -0.04 2.97 2.68 1csbB1 GLY 64 H -0.14 0.14 -0.15 -0.55 8.43 7.74 1csbB1 GLY 64 HA2 -0.05 0.08 0.20 -0.51 4.01 3.74 1csbB1 GLY 64 HA3 -0.03 0.13 0.45 -0.51 4.01 4.04 1csbB1 SER 65 H 0.00 0.15 0.15 -0.55 8.46 8.23 1csbB1 SER 65 HA 0.02 0.21 0.38 -0.75 4.49 4.34 1csbB1 SER 65 HB2 0.04 -0.03 0.09 -0.04 3.95 4.01 1csbB1 SER 65 HB3 0.04 0.02 0.02 -0.04 3.93 3.96 1csbB1 MET 66 H 0.05 0.14 -0.22 -0.55 8.47 7.89 1csbB1 MET 66 HA 0.09 0.02 0.35 -0.75 4.52 4.22 1csbB1 MET 66 HB2 0.09 -0.00 0.07 -0.04 2.15 2.26 1csbB1 MET 66 HB3 0.08 0.08 -0.04 -0.04 2.03 2.11 1csbB1 MET 66 HG2 0.11 -0.04 -0.16 -0.04 2.63 2.50 1csbB1 MET 66 HG3 0.09 -0.03 0.01 -0.04 2.56 2.59 1csbB1 MET 66 HE3 0.22 0.02 -0.00 -0.04 2.10 2.29 1csbB1 CYS 67 H 0.01 0.33 -0.40 -0.55 8.50 7.89 1csbB1 CYS 67 HA 0.14 0.02 0.51 -0.75 4.58 4.50 1csbB1 CYS 67 HB2 -0.09 0.12 -0.06 -0.04 2.97 2.90 1csbB1 CYS 67 HB3 -0.06 -0.10 -0.01 -0.04 2.97 2.76 1csbB1 GLY 68 H 0.03 0.46 -0.24 -0.55 8.43 8.13 1csbB1 GLY 68 HA2 -0.14 0.03 0.25 -0.51 4.01 3.63 1csbB1 GLY 68 HA3 -0.41 0.09 0.97 -0.51 4.01 4.15 1csbB1 ASP 69 H -0.17 0.66 0.04 -0.55 8.40 8.38 1csbB1 ASP 69 HA -0.06 0.15 0.84 -0.75 4.63 4.82 1csbB1 ASP 69 HB2 -0.06 -0.03 -0.14 -0.04 2.71 2.44 1csbB1 ASP 69 HB3 -0.07 0.06 0.01 -0.04 2.70 2.66 1csbB1 GLY 70 H -0.08 0.16 -0.23 -0.55 8.43 7.73 1csbB1 GLY 70 HA2 -0.07 0.14 0.30 -0.51 4.01 3.87 1csbB1 GLY 70 HA3 -0.05 -0.00 0.34 -0.51 4.01 3.79 1csbB1 CYS 71 H -0.04 0.10 0.16 -0.55 8.50 8.18 1csbB1 CYS 71 HA -0.01 0.04 0.43 -0.75 4.58 4.29 1csbB1 CYS 71 HB2 -0.03 -0.03 0.00 -0.04 2.97 2.87 1csbB1 CYS 71 HB3 -0.02 0.04 -0.01 -0.04 2.97 2.93 1csbB1 ASN 72 H -0.05 0.66 -0.48 -0.55 8.53 8.11 1csbB1 ASN 72 HA -0.04 0.22 1.04 -0.75 4.76 5.22 1csbB1 ASN 72 HB2 -0.04 -0.03 -0.01 -0.04 2.88 2.76 1csbB1 ASN 72 HB3 -0.05 -0.03 0.16 -0.04 2.79 2.84 1csbB1 ASN 72 HD21 -0.03 -0.04 0.04 -0.04 7.03 6.95 1csbB1 ASN 72 HD22 -0.03 0.04 -0.05 -0.04 7.74 7.66 1csbB1 GLY 73 H -0.07 0.29 -0.25 -0.55 8.43 7.86 1csbB1 GLY 73 HA2 -0.09 -0.02 0.32 -0.51 4.01 3.71 1csbB1 GLY 73 HA3 -0.11 0.19 0.86 -0.51 4.01 4.44 1csbB1 GLY 74 H -0.18 0.27 0.21 -0.55 8.43 8.18 1csbB1 GLY 74 HA2 -0.52 0.11 0.78 -0.51 4.01 3.86 1csbB1 GLY 74 HA3 -0.21 0.05 0.26 -0.51 4.01 3.61 1csbB1 TYR 75 H -0.16 0.81 0.30 -0.55 8.29 8.69 1csbB1 TYR 75 HA 0.01 0.17 0.80 -0.75 4.56 4.78 1csbB1 TYR 75 HB2 0.03 0.02 0.21 -0.04 3.06 3.27 1csbB1 TYR 75 HB3 0.03 -0.09 0.05 -0.04 2.98 2.93 1csbB1 TYR 75 HD2 0.01 0.12 -0.13 -0.04 7.15 7.10 1csbB1 TYR 75 HE2 -0.00 0.03 -0.09 -0.04 6.85 6.75 1csbB1 PRO 76 HA 0.13 0.09 0.36 -0.51 4.44 4.51 1csbB1 PRO 76 HB2 0.14 0.05 -0.03 -0.04 2.28 2.40 1csbB1 PRO 76 HB3 0.19 0.09 0.01 -0.04 2.02 2.27 1csbB1 PRO 76 HG2 0.05 0.09 0.02 -0.04 2.03 2.15 1csbB1 PRO 76 HG3 0.04 0.06 0.01 -0.04 2.03 2.10 1csbB1 PRO 76 HD2 0.12 0.07 0.20 -0.04 3.68 4.03 1csbB1 PRO 76 HD3 0.08 0.35 0.29 -0.04 3.65 4.32 1csbB1 ALA 77 H 0.15 0.18 -0.14 -0.55 8.40 8.04 1csbB1 ALA 77 HA 0.14 0.09 0.40 -0.75 4.34 4.23 1csbB1 ALA 77 HB3 0.06 0.03 0.01 -0.04 1.41 1.46 1csbB1 GLU 78 H 0.18 0.14 -0.37 -0.55 8.60 8.00 1csbB1 GLU 78 HA 0.15 0.06 0.30 -0.75 4.29 4.04 1csbB1 GLU 78 HB2 0.21 0.20 0.12 -0.04 2.09 2.58 1csbB1 GLU 78 HB3 0.15 -0.02 -0.21 -0.04 1.99 1.86 1csbB1 GLU 78 HG2 0.10 -0.17 0.01 -0.04 2.34 2.24 1csbB1 GLU 78 HG3 0.17 0.34 0.10 -0.04 2.34 2.90 1csbB1 ALA 79 H 0.17 0.24 -0.23 -0.55 8.40 8.04 1csbB1 ALA 79 HA 0.07 0.04 0.38 -0.75 4.34 4.07 1csbB1 ALA 79 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 1csbB1 TRP 80 H 0.43 0.60 -0.11 -0.55 7.97 8.34 1csbB1 TRP 80 HA 0.23 0.04 0.31 -0.75 4.62 4.45 1csbB1 TRP 80 HB2 0.06 0.10 0.08 -0.04 3.23 3.43 1csbB1 TRP 80 HB3 0.14 -0.02 -0.07 -0.04 3.23 3.24 1csbB1 TRP 80 HD1 -0.01 0.33 -0.06 -0.04 7.22 7.45 1csbB1 TRP 80 HE1 -0.07 -0.03 -0.05 -0.04 10.20 10.00 1csbB1 TRP 80 HE3 0.38 0.01 -0.15 -0.04 7.59 7.79 1csbB1 TRP 80 HZ2 -0.12 0.00 -0.01 -0.04 7.44 7.27 1csbB1 TRP 80 HZ3 -0.02 0.10 -0.05 -0.04 7.13 7.13 1csbB1 TRP 80 HH2 -0.15 0.14 0.03 -0.04 7.19 7.17 1csbB1 ASN 81 H 0.30 0.33 -0.46 -0.55 8.53 8.16 1csbB1 ASN 81 HA 0.18 0.02 0.33 -0.75 4.76 4.54 1csbB1 ASN 81 HB2 0.15 0.05 0.05 -0.04 2.88 3.09 1csbB1 ASN 81 HB3 0.17 0.11 0.10 -0.04 2.79 3.13 1csbB1 ASN 81 HD21 0.06 -0.02 -0.04 -0.04 7.03 6.99 1csbB1 ASN 81 HD22 0.09 -0.01 -0.05 -0.04 7.74 7.72 1csbB1 PHE 82 H 0.32 0.51 -0.18 -0.55 8.34 8.43 1csbB1 PHE 82 HA 0.08 -0.01 0.43 -0.75 4.62 4.36 1csbB1 PHE 82 HB2 0.07 0.00 0.11 -0.04 3.15 3.29 1csbB1 PHE 82 HB3 0.07 0.14 0.15 -0.04 3.06 3.38 1csbB1 PHE 82 HD2 0.04 -0.01 -0.08 -0.04 7.28 7.19 1csbB1 PHE 82 HE2 0.03 0.05 -0.05 -0.04 7.38 7.37 1csbB1 PHE 82 HZ 0.05 0.01 -0.12 -0.04 7.32 7.22 1csbB1 TRP 83 H 0.40 0.42 -0.32 -0.55 7.97 7.92 1csbB1 TRP 83 HA -0.09 0.02 0.23 -0.75 4.62 4.02 1csbB1 TRP 83 HB2 -0.10 -0.01 0.01 -0.04 3.23 3.08 1csbB1 TRP 83 HB3 0.01 0.30 0.08 -0.04 3.23 3.57 1csbB1 TRP 83 HD1 -0.12 0.01 0.08 -0.04 7.22 7.16 1csbB1 TRP 83 HE1 -0.00 0.04 -0.38 -0.04 10.20 9.81 1csbB1 TRP 83 HE3 0.27 0.09 -0.08 -0.04 7.59 7.83 1csbB1 TRP 83 HZ2 0.07 -0.04 -0.10 -0.04 7.44 7.33 1csbB1 TRP 83 HZ3 0.50 -0.04 -0.28 -0.04 7.13 7.27 1csbB1 TRP 83 HH2 0.20 0.04 -0.36 -0.04 7.19 7.03 1csbB1 THR 84 H 0.10 0.32 -0.31 -0.55 8.28 7.84 1csbB1 THR 84 HA -0.41 0.10 0.61 -0.75 4.39 3.93 1csbB1 THR 84 HB -0.03 0.06 0.09 -0.04 4.32 4.41 1csbB1 THR 84 HG23 -0.14 0.05 -0.19 -0.04 1.22 0.90 1csbB1 ARG 85 H -0.04 0.44 -0.05 -0.55 8.46 8.25 1csbB1 ARG 85 HA -0.03 0.05 0.42 -0.75 4.34 4.03 1csbB1 ARG 85 HB2 -0.02 0.07 0.15 -0.04 1.90 2.06 1csbB1 ARG 85 HB3 -0.11 -0.03 0.08 -0.04 1.80 1.70 1csbB1 ARG 85 HG2 -0.02 -0.03 -0.06 -0.04 1.67 1.53 1csbB1 ARG 85 HG3 -0.02 0.00 0.03 -0.04 1.67 1.64 1csbB1 ARG 85 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 1csbB1 ARG 85 HD3 0.01 0.00 -0.01 -0.04 3.22 3.19 1csbB1 LYS 86 H -0.47 0.61 0.21 -0.55 8.42 8.22 1csbB1 LYS 86 HA -0.10 0.11 0.87 -0.75 4.32 4.45 1csbB1 LYS 86 HB2 -2.06 0.04 0.07 -0.04 1.87 -0.11 1csbB1 LYS 86 HB3 -0.45 -0.04 0.07 -0.04 1.79 1.32 1csbB1 LYS 86 HG2 -0.38 -0.06 -0.00 -0.04 1.46 0.97 1csbB1 LYS 86 HG3 -0.13 -0.01 0.02 -0.04 1.46 1.29 1csbB1 LYS 86 HD2 -0.05 -0.01 0.04 -0.04 1.69 1.63 1csbB1 LYS 86 HD3 -0.08 0.12 -0.30 -0.04 1.68 1.37 1csbB1 LYS 86 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.87 1csbB1 LYS 86 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 1csbB1 GLY 87 H -0.31 0.19 -0.10 -0.55 8.43 7.66 1csbB1 GLY 87 HA2 -0.30 0.25 0.39 -0.51 4.01 3.84 1csbB1 GLY 87 HA3 -1.24 0.01 0.33 -0.51 4.01 2.60 1csbB1 LEU 88 H -0.06 0.35 0.28 -0.55 8.37 8.39 1csbB1 LEU 88 HA -0.03 0.11 0.73 -0.75 4.35 4.41 1csbB1 LEU 88 HB2 0.00 0.02 0.03 -0.04 1.64 1.65 1csbB1 LEU 88 HB3 -0.03 -0.00 0.01 -0.04 1.64 1.57 1csbB1 LEU 88 HG 0.22 -0.05 -0.57 -0.04 1.64 1.20 1csbB1 LEU 88 HD13 -0.22 -0.01 -0.13 -0.04 0.93 0.53 1csbB1 LEU 88 HD23 0.25 0.05 -0.11 -0.04 0.89 1.03 1csbB1 VAL 89 H -0.10 0.08 0.10 -0.55 8.24 7.76 1csbB1 VAL 89 HA -0.04 0.44 0.59 -0.75 4.13 4.36 1csbB1 VAL 89 HB -0.14 -0.09 0.12 -0.04 2.12 1.97 1csbB1 VAL 89 HG13 -0.67 0.01 -0.18 -0.04 0.97 0.08 1csbB1 VAL 89 HG23 -0.04 0.04 -0.05 -0.04 0.95 0.86 1csbB1 SER 90 H -0.03 0.14 0.19 -0.55 8.46 8.21 1csbB1 SER 90 HA -0.04 0.33 0.67 -0.75 4.49 4.69 1csbB1 SER 90 HB2 -0.03 -0.00 0.13 -0.04 3.95 4.00 1csbB1 SER 90 HB3 0.08 0.11 0.11 -0.04 3.93 4.18 1csbB1 GLY 91 H -0.06 0.54 0.04 -0.55 8.43 8.41 1csbB1 GLY 91 HA2 -0.09 -0.01 0.24 -0.51 4.01 3.64 1csbB1 GLY 91 HA3 -0.05 0.24 0.23 -0.51 4.01 3.92 1csbB1 GLY 92 H -0.03 0.67 0.18 -0.55 8.43 8.70 1csbB1 GLY 92 HA2 -0.01 0.15 0.53 -0.51 4.01 4.17 1csbB1 GLY 92 HA3 0.00 -0.02 0.42 -0.51 4.01 3.91 1csbB1 LEU 93 H 0.03 0.12 0.17 -0.55 8.37 8.14 1csbB1 LEU 93 HA 0.09 0.10 0.63 -0.75 4.35 4.42 1csbB1 LEU 93 HB2 0.06 0.04 0.05 -0.04 1.64 1.75 1csbB1 LEU 93 HB3 0.10 0.02 0.14 -0.04 1.64 1.86 1csbB1 LEU 93 HG 0.02 -0.07 0.09 -0.04 1.64 1.64 1csbB1 LEU 93 HD13 0.04 0.02 0.03 -0.04 0.93 0.98 1csbB1 LEU 93 HD23 0.01 0.02 0.03 -0.04 0.89 0.90 1csbB1 TYR 94 H 0.29 0.12 0.14 -0.55 8.29 8.29 1csbB1 TYR 94 HA 0.06 0.32 0.37 -0.75 4.56 4.55 1csbB1 TYR 94 HB2 0.14 0.12 -0.02 -0.04 3.06 3.26 1csbB1 TYR 94 HB3 0.08 -0.05 0.11 -0.04 2.98 3.07 1csbB1 TYR 94 HD2 -0.01 0.02 -0.24 -0.04 7.15 6.88 1csbB1 TYR 94 HE2 -0.02 0.06 -0.06 -0.04 6.85 6.80 1csbB1 GLU 95 H -0.47 0.24 0.16 -0.55 8.60 7.98 1csbB1 GLU 95 HA -0.26 0.01 0.30 -0.75 4.29 3.59 1csbB1 GLU 95 HB2 -0.96 -0.05 -0.25 -0.04 2.09 0.79 1csbB1 GLU 95 HB3 -0.19 0.11 0.12 -0.04 1.99 1.99 1csbB1 GLU 95 HG2 -0.14 -0.01 0.02 -0.04 2.34 2.18 1csbB1 GLU 95 HG3 -0.07 0.01 0.12 -0.04 2.34 2.36 1csbB1 SER 96 H -0.04 0.38 -0.28 -0.55 8.46 7.98 1csbB1 SER 96 HA 0.05 0.18 0.44 -0.75 4.49 4.41 1csbB1 SER 96 HB2 0.04 0.00 0.06 -0.04 3.95 4.02 1csbB1 SER 96 HB3 0.03 0.06 -0.06 -0.04 3.93 3.92 1csbB1 HIS 97 H -0.05 0.05 -0.11 -0.55 8.41 7.75 1csbB1 HIS 97 HA -0.01 0.03 0.19 -0.75 4.63 4.09 1csbB1 HIS 97 HB2 -0.00 0.20 -0.19 -0.04 3.26 3.23 1csbB1 HIS 97 HB3 0.02 0.02 0.16 -0.04 3.20 3.35 1csbB1 HIS 97 HD2 -0.07 0.10 -0.38 -0.04 6.97 6.58 1csbB1 HIS 97 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68 1csbB1 VAL 98 H 0.02 -0.06 -0.37 -0.55 8.24 7.28 1csbB1 VAL 98 HA 0.09 0.27 0.94 -0.75 4.13 4.68 1csbB1 VAL 98 HB 0.06 0.04 0.07 -0.04 2.12 2.25 1csbB1 VAL 98 HG13 0.05 0.02 -0.13 -0.04 0.97 0.87 1csbB1 VAL 98 HG23 0.02 -0.05 -0.04 -0.04 0.95 0.84 1csbB1 GLY 99 H 0.09 0.23 0.04 -0.55 8.43 8.24 1csbB1 GLY 99 HA2 -0.21 0.05 0.14 -0.51 4.01 3.48 1csbB1 GLY 99 HA3 -0.15 -0.00 0.37 -0.51 4.01 3.71 1csbB1 CYS 100 H -0.40 0.16 -0.22 -0.55 8.50 7.49 1csbB1 CYS 100 HA -0.65 0.11 0.61 -0.75 4.58 3.88 1csbB1 CYS 100 HB2 -0.39 0.04 0.03 -0.04 2.97 2.61 1csbB1 CYS 100 HB3 -0.20 0.09 0.20 -0.04 2.97 3.03 1csbB1 ARG 101 H -0.12 0.54 0.16 -0.55 8.46 8.49 1csbB1 ARG 101 HA -0.05 0.25 0.92 -0.75 4.34 4.70 1csbB1 ARG 101 HB2 0.02 -0.10 0.11 -0.04 1.90 1.89 1csbB1 ARG 101 HB3 0.02 0.02 0.02 -0.04 1.80 1.81 1csbB1 ARG 101 HG2 0.04 0.20 -0.11 -0.04 1.67 1.76 1csbB1 ARG 101 HG3 0.11 -0.16 -0.35 -0.04 1.67 1.23 1csbB1 ARG 101 HD2 0.21 0.16 0.02 -0.04 3.22 3.56 1csbB1 ARG 101 HD3 0.25 -0.14 -0.04 -0.04 3.22 3.24 1csbB1 PRO 102 HA 0.01 0.08 0.38 -0.51 4.44 4.40 1csbB1 PRO 102 HB2 -0.08 0.06 -0.14 -0.04 2.28 2.08 1csbB1 PRO 102 HB3 -0.03 0.04 -0.04 -0.04 2.02 1.94 1csbB1 PRO 102 HG2 -0.19 -0.02 -0.08 -0.04 2.03 1.69 1csbB1 PRO 102 HG3 -0.09 0.18 -0.20 -0.04 2.03 1.89 1csbB1 PRO 102 HD2 -0.11 0.12 0.04 -0.04 3.68 3.69 1csbB1 PRO 102 HD3 -0.12 0.24 -0.43 -0.04 3.65 3.31 1csbB1 TYR 103 H 0.18 0.52 0.05 -0.55 8.29 8.49 1csbB1 TYR 103 HA 0.01 -0.03 0.42 -0.75 4.56 4.21 1csbB1 TYR 103 HB2 0.02 0.10 0.19 -0.04 3.06 3.33 1csbB1 TYR 103 HB3 0.10 -0.08 0.05 -0.04 2.98 3.01 1csbB1 TYR 103 HD2 0.02 -0.00 0.03 -0.04 7.15 7.15 1csbB1 TYR 103 HE2 -0.02 0.07 -0.04 -0.04 6.85 6.83 1csbB1 SER 104 H -0.42 0.09 0.16 -0.55 8.46 7.73 1csbB1 SER 104 HA 0.12 0.20 0.90 -0.75 4.49 4.96 1csbB1 SER 104 HB2 -0.03 0.00 0.11 -0.04 3.95 4.00 1csbB1 SER 104 HB3 -0.06 0.08 -0.02 -0.04 3.93 3.89 1csbB1 ILE 105 H -1.00 -0.01 -0.03 -0.55 8.25 6.66 1csbB1 ILE 105 HA -0.30 0.22 0.87 -0.75 4.18 4.22 1csbB1 ILE 105 HB -0.57 -0.08 0.13 -0.04 1.89 1.33 1csbB1 ILE 105 HG12 -0.18 0.06 0.02 -0.04 1.49 1.34 1csbB1 ILE 105 HG13 -0.32 -0.10 -0.17 -0.04 1.21 0.57 1csbB1 ILE 105 HG23 -0.12 0.05 -0.04 -0.04 0.93 0.78 1csbB1 ILE 105 HD13 -0.19 0.01 0.01 -0.04 0.88 0.66 1csbB1 PRO 106 HA -1.48 0.02 0.45 -0.51 4.44 2.92 1csbB1 PRO 106 HB2 -0.34 0.16 0.02 -0.04 2.28 2.08 1csbB1 PRO 106 HB3 -0.86 -0.02 0.09 -0.04 2.02 1.19 1csbB1 PRO 106 HG2 -0.26 0.02 0.05 -0.04 2.03 1.79 1csbB1 PRO 106 HG3 -0.24 0.02 0.07 -0.04 2.03 1.84 1csbB1 PRO 106 HD2 -0.29 0.04 0.29 -0.04 3.68 3.67 1csbB1 PRO 106 HD3 -0.49 0.21 0.15 -0.04 3.65 3.48 1csbB1 PRO 107 HA 0.02 0.11 0.54 -0.51 4.44 4.60 1csbB1 PRO 107 HB2 0.07 0.00 0.03 -0.04 2.28 2.35 1csbB1 PRO 107 HB3 0.10 -0.02 0.11 -0.04 2.02 2.17 1csbB1 PRO 107 HG2 0.04 0.03 -0.04 -0.04 2.03 2.03 1csbB1 PRO 107 HG3 0.13 0.02 0.05 -0.04 2.03 2.18 1csbB1 PRO 107 HD2 -0.06 0.09 0.19 -0.04 3.68 3.85 1csbB1 PRO 107 HD3 0.10 0.08 0.17 -0.04 3.65 3.96 1csbB1 CYS 108 H -0.01 0.24 0.15 -0.55 8.50 8.34 1csbB1 CYS 108 HA -0.09 0.20 0.51 -0.75 4.58 4.46 1csbB1 CYS 108 HB2 -0.23 -0.07 -0.43 -0.04 2.97 2.19 1csbB1 CYS 108 HB3 -0.16 0.15 -0.43 -0.04 2.97 2.49 1csbB1 GLU 109 H -0.14 0.54 0.07 -0.55 8.60 8.52 1csbB1 GLU 109 HA 0.01 0.06 0.59 -0.75 4.29 4.19 1csbB1 GLU 109 HB2 -0.09 -0.04 0.13 -0.04 2.09 2.05 1csbB1 GLU 109 HB3 -0.02 0.17 -0.07 -0.04 1.99 2.03 1csbB1 GLU 109 HG2 -0.03 0.24 -0.26 -0.04 2.34 2.25 1csbB1 GLU 109 HG3 -0.01 -0.02 -0.12 -0.04 2.34 2.15 1csbB1 HIS 110 H 0.12 0.28 0.09 -0.55 8.41 8.35 1csbB1 HIS 110 HA -0.59 0.10 0.72 -0.75 4.63 4.11 1csbB1 HIS 110 HB2 -0.21 0.09 0.24 -0.04 3.26 3.35 1csbB1 HIS 110 HB3 -1.24 0.00 0.09 -0.04 3.20 2.01 1csbB1 HIS 110 HD2 -0.04 0.17 -0.02 -0.04 6.97 7.03 1csbB1 HIS 110 HE1 -0.16 0.03 -0.02 -0.04 7.75 7.55 1csbB1 HIS 111 H -0.39 0.29 0.10 -0.55 8.41 7.86 1csbB1 HIS 111 HA -0.04 0.01 0.30 -0.75 4.63 4.15 1csbB1 HIS 111 HB2 0.13 0.23 0.10 -0.04 3.26 3.68 1csbB1 HIS 111 HB3 0.05 -0.05 0.16 -0.04 3.20 3.31 1csbB1 HIS 111 HD2 -1.25 0.10 -0.24 -0.04 6.97 5.53 1csbB1 HIS 111 HE1 -0.16 -0.00 -0.01 -0.04 7.75 7.53 1csbB1 VAL 112 H 0.07 0.05 -0.46 -0.55 8.24 7.35 1csbB1 VAL 112 HA 0.11 0.18 0.75 -0.75 4.13 4.42 1csbB1 VAL 112 HB 0.11 0.06 -0.03 -0.04 2.12 2.21 1csbB1 VAL 112 HG13 0.18 0.07 0.06 -0.04 0.97 1.24 1csbB1 VAL 112 HG23 0.24 0.04 -0.31 -0.04 0.95 0.88 1csbB1 ASN 113 H 0.05 0.19 0.13 -0.55 8.53 8.35 1csbB1 ASN 113 HA 0.02 0.23 1.13 -0.75 4.76 5.39 1csbB1 ASN 113 HB2 0.01 0.05 0.07 -0.04 2.88 2.98 1csbB1 ASN 113 HB3 0.02 0.01 0.02 -0.04 2.79 2.80 1csbB1 ASN 113 HD21 0.02 -0.00 0.07 -0.04 7.03 7.07 1csbB1 ASN 113 HD22 0.02 0.03 0.07 -0.04 7.74 7.82 1csbB1 GLY 114 H 0.01 0.37 0.16 -0.55 8.43 8.42 1csbB1 GLY 114 HA2 0.03 0.14 0.45 -0.51 4.01 4.12 1csbB1 GLY 114 HA3 0.04 -0.03 0.33 -0.51 4.01 3.84 1csbB1 SER 115 H 0.02 0.09 0.13 -0.55 8.46 8.16 1csbB1 SER 115 HA 0.01 0.19 0.64 -0.75 4.49 4.57 1csbB1 SER 115 HB2 0.02 0.00 -0.02 -0.04 3.95 3.92 1csbB1 SER 115 HB3 0.01 0.03 0.06 -0.04 3.93 4.00 1csbB1 ARG 116 H 0.01 -0.10 -0.08 -0.55 8.46 7.75 1csbB1 ARG 116 HA 0.00 0.12 0.47 -0.75 4.34 4.17 1csbB1 ARG 116 HB2 0.02 -0.16 -0.04 -0.04 1.90 1.68 1csbB1 ARG 116 HB3 -0.02 0.07 -0.25 -0.04 1.80 1.56 1csbB1 ARG 116 HG2 0.00 0.21 -0.11 -0.04 1.67 1.73 1csbB1 ARG 116 HG3 0.03 -0.06 -0.06 -0.04 1.67 1.54 1csbB1 ARG 116 HD2 0.02 -0.01 -0.40 -0.04 3.22 2.79 1csbB1 ARG 116 HD3 0.05 -0.01 -0.21 -0.04 3.22 3.01 1csbB1 PRO 117 HA -0.05 0.09 0.41 -0.51 4.44 4.38 1csbB1 PRO 117 HB2 -0.07 0.12 0.04 -0.04 2.28 2.33 1csbB1 PRO 117 HB3 -0.04 -0.02 0.13 -0.04 2.02 2.05 1csbB1 PRO 117 HG2 -0.08 0.13 0.09 -0.04 2.03 2.13 1csbB1 PRO 117 HG3 -0.05 0.01 0.08 -0.04 2.03 2.03 1csbB1 PRO 117 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 1csbB1 PRO 117 HD3 -0.02 0.12 0.19 -0.04 3.65 3.91 1csbB1 PRO 118 HA -0.15 -0.02 0.70 -0.51 4.44 4.45 1csbB1 PRO 118 HB2 -0.13 0.12 0.07 -0.04 2.28 2.30 1csbB1 PRO 118 HB3 -0.09 0.01 0.17 -0.04 2.02 2.06 1csbB1 PRO 118 HG2 -0.09 0.03 -0.01 -0.04 2.03 1.92 1csbB1 PRO 118 HG3 -0.07 0.01 0.07 -0.04 2.03 2.00 1csbB1 PRO 118 HD2 -0.06 0.05 0.22 -0.04 3.68 3.85 1csbB1 PRO 118 HD3 -0.05 0.15 0.19 -0.04 3.65 3.90 1csbB1 CYS 119 H -0.32 0.38 0.20 -0.55 8.50 8.21 1csbB1 CYS 119 HA -0.26 0.11 0.47 -0.75 4.58 4.14 1csbB1 CYS 119 HB2 -0.52 -0.04 0.07 -0.04 2.97 2.44 1csbB1 CYS 119 HB3 -0.39 0.05 -0.02 -0.04 2.97 2.56 1csbB1 THR 120 H -0.16 0.19 0.01 -0.55 8.28 7.77 1csbB1 THR 120 HA -0.12 0.15 0.78 -0.75 4.39 4.44 1csbB1 THR 120 HB -0.08 -0.03 0.09 -0.04 4.32 4.26 1csbB1 THR 120 HG23 -0.09 0.05 -0.15 -0.04 1.22 0.99 1csbB1 GLY 121 H -0.14 0.14 -0.18 -0.55 8.43 7.70 1csbB1 GLY 121 HA2 -0.08 0.01 0.27 -0.51 4.01 3.70 1csbB1 GLY 121 HA3 -0.07 0.03 0.40 -0.51 4.01 3.86 1csbB1 GLU 122 H -0.05 0.15 0.19 -0.55 8.60 8.35 1csbB1 GLU 122 HA -0.04 0.11 1.00 -0.75 4.29 4.60 1csbB1 GLU 122 HB2 -0.03 -0.08 0.17 -0.04 2.09 2.11 1csbB1 GLU 122 HB3 -0.03 0.20 0.07 -0.04 1.99 2.19 1csbB1 GLU 122 HG2 -0.01 0.09 0.04 -0.04 2.34 2.42 1csbB1 GLU 122 HG3 -0.03 -0.12 -0.45 -0.04 2.34 1.70 1csbB1 GLY 123 H -0.05 0.10 0.02 -0.55 8.43 7.95 1csbB1 GLY 123 HA2 -0.05 0.15 0.62 -0.51 4.01 4.22 1csbB1 GLY 123 HA3 -0.06 -0.02 0.35 -0.51 4.01 3.77 1csbB1 ASP 124 H -0.05 0.12 0.11 -0.55 8.40 8.03 1csbB1 ASP 124 HA -0.04 0.11 0.59 -0.75 4.63 4.54 1csbB1 ASP 124 HB2 -0.04 0.02 -0.11 -0.04 2.71 2.54 1csbB1 ASP 124 HB3 -0.04 0.04 0.00 -0.04 2.70 2.66 1csbB1 THR 125 H -0.04 0.11 0.14 -0.55 8.28 7.95 1csbB1 THR 125 HA -0.04 0.05 0.41 -0.75 4.39 4.06 1csbB1 THR 125 HB -0.04 0.01 0.13 -0.04 4.32 4.39 1csbB1 THR 125 HG23 -0.04 0.09 -0.00 -0.04 1.22 1.23 1csbB1 PRO 126 HA -0.05 0.03 0.51 -0.51 4.44 4.43 1csbB1 PRO 126 HB2 -0.06 0.05 0.00 -0.04 2.28 2.24 1csbB1 PRO 126 HB3 -0.07 0.00 0.10 -0.04 2.02 2.02 1csbB1 PRO 126 HG2 -0.16 -0.10 0.04 -0.04 2.03 1.77 1csbB1 PRO 126 HG3 -0.10 0.11 0.04 -0.04 2.03 2.04 1csbB1 PRO 126 HD2 -0.05 0.04 0.14 -0.04 3.68 3.77 1csbB1 PRO 126 HD3 -0.07 0.17 0.26 -0.04 3.65 3.97 1csbB1 LYS 127 H -0.04 0.04 0.09 -0.55 8.42 7.96 1csbB1 LYS 127 HA -0.03 0.18 0.55 -0.75 4.32 4.27 1csbB1 LYS 127 HB2 -0.03 0.04 -0.01 -0.04 1.87 1.83 1csbB1 LYS 127 HB3 -0.03 0.02 0.06 -0.04 1.79 1.80 1csbB1 LYS 127 HG2 -0.03 0.01 -0.01 -0.04 1.46 1.39 1csbB1 LYS 127 HG3 -0.03 -0.04 0.08 -0.04 1.46 1.43 1csbB1 LYS 127 HD2 -0.03 -0.05 -0.09 -0.04 1.69 1.47 1csbB1 LYS 127 HD3 -0.03 0.05 -0.30 -0.04 1.68 1.35 1csbB1 LYS 127 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.88 1csbB1 LYS 127 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1csbB1 CYS 128 H -0.02 0.13 0.09 -0.55 8.50 8.14 1csbB1 CYS 128 HA -0.01 0.09 0.50 -0.75 4.58 4.40 1csbB1 CYS 128 HB2 -0.01 0.52 0.01 -0.04 2.97 3.44 1csbB1 CYS 128 HB3 -0.01 -0.09 0.19 -0.04 2.97 3.02 1csbB1 SER 129 H -0.03 0.28 0.01 -0.55 8.46 8.17 1csbB1 SER 129 HA -0.08 0.15 0.90 -0.75 4.49 4.70 1csbB1 SER 129 HB2 -0.05 0.05 0.13 -0.04 3.95 4.04 1csbB1 SER 129 HB3 -0.07 -0.00 -0.01 -0.04 3.93 3.81 1csbB1 LYS 130 H -0.18 0.20 -0.05 -0.55 8.42 7.84 1csbB1 LYS 130 HA -1.10 0.18 0.64 -0.75 4.32 3.29 1csbB1 LYS 130 HB2 -0.24 -0.01 0.14 -0.04 1.87 1.73 1csbB1 LYS 130 HB3 -0.55 -0.02 0.13 -0.04 1.79 1.31 1csbB1 LYS 130 HG2 -0.11 0.05 -0.12 -0.04 1.46 1.24 1csbB1 LYS 130 HG3 -0.11 -0.00 -0.18 -0.04 1.46 1.13 1csbB1 LYS 130 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.60 1csbB1 LYS 130 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.65 1csbB1 LYS 130 HE2 0.16 0.05 -0.04 -0.04 2.99 3.12 1csbB1 LYS 130 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 1csbB1 ILE 131 H -0.28 0.66 -0.43 -0.55 8.25 7.65 1csbB1 ILE 131 HA -0.08 -0.03 0.64 -0.75 4.18 3.96 1csbB1 ILE 131 HB -0.09 -0.04 -0.25 -0.04 1.89 1.47 1csbB1 ILE 131 HG12 0.01 0.22 0.01 -0.04 1.49 1.69 1csbB1 ILE 131 HG13 0.01 -0.12 0.15 -0.04 1.21 1.21 1csbB1 ILE 131 HG23 -0.04 0.03 -0.24 -0.04 0.93 0.64 1csbB1 ILE 131 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.80 1csbB1 CYS 132 H 0.10 0.00 0.13 -0.55 8.50 8.18 1csbB1 CYS 132 HA 0.07 0.17 0.58 -0.75 4.58 4.64 1csbB1 CYS 132 HB2 0.18 0.03 0.05 -0.04 2.97 3.19 1csbB1 CYS 132 HB3 0.07 0.08 0.17 -0.04 2.97 3.24 1csbB1 GLU 133 H -0.02 0.59 0.30 -0.55 8.60 8.92 1csbB1 GLU 133 HA -0.00 0.03 0.41 -0.75 4.29 3.97 1csbB1 GLU 133 HB2 -0.07 -0.00 0.09 -0.04 2.09 2.08 1csbB1 GLU 133 HB3 -0.08 0.01 0.11 -0.04 1.99 1.98 1csbB1 GLU 133 HG2 -0.00 0.04 -0.00 -0.04 2.34 2.33 1csbB1 GLU 133 HG3 0.09 0.02 -0.42 -0.04 2.34 1.99 1csbB1 PRO 134 HA 0.07 0.04 0.68 -0.51 4.44 4.72 1csbB1 PRO 134 HB2 0.05 0.01 0.04 -0.04 2.28 2.34 1csbB1 PRO 134 HB3 0.04 0.02 0.12 -0.04 2.02 2.15 1csbB1 PRO 134 HG2 0.07 0.03 0.14 -0.04 2.03 2.23 1csbB1 PRO 134 HG3 0.03 0.02 0.09 -0.04 2.03 2.13 1csbB1 PRO 134 HD2 0.01 0.07 0.23 -0.04 3.68 3.94 1csbB1 PRO 134 HD3 0.02 0.15 0.14 -0.04 3.65 3.92 1csbB1 GLY 135 H 0.07 0.14 0.18 -0.55 8.43 8.27 1csbB1 GLY 135 HA2 0.05 -0.04 0.29 -0.51 4.01 3.80 1csbB1 GLY 135 HA3 0.09 0.18 0.69 -0.51 4.01 4.46 1csbB1 TYR 136 H 0.17 0.28 -0.07 -0.55 8.29 8.11 1csbB1 TYR 136 HA 0.03 0.17 0.97 -0.75 4.56 4.98 1csbB1 TYR 136 HB2 0.03 0.08 -0.13 -0.04 3.06 3.00 1csbB1 TYR 136 HB3 0.03 0.05 -0.01 -0.04 2.98 3.01 1csbB1 TYR 136 HD2 0.04 0.01 -0.24 -0.04 7.15 6.92 1csbB1 TYR 136 HE2 0.03 -0.04 -0.20 -0.04 6.85 6.60 1csbB1 SER 137 H -0.86 0.29 0.19 -0.55 8.46 7.54 1csbB1 SER 137 HA -0.06 0.12 0.78 -0.75 4.49 4.58 1csbB1 SER 137 HB2 -0.18 0.01 -0.02 -0.04 3.95 3.72 1csbB1 SER 137 HB3 -0.09 -0.05 0.03 -0.04 3.93 3.77 1csbB1 PRO 138 HA -0.02 0.06 0.34 -0.51 4.44 4.31 1csbB1 PRO 138 HB2 0.02 -0.17 0.18 -0.04 2.28 2.27 1csbB1 PRO 138 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1csbB1 PRO 138 HG2 0.06 0.11 -0.19 -0.04 2.03 1.97 1csbB1 PRO 138 HG3 0.02 0.07 -0.02 -0.04 2.03 2.06 1csbB1 PRO 138 HD2 0.07 0.11 0.18 -0.04 3.68 4.00 1csbB1 PRO 138 HD3 -0.05 0.10 0.15 -0.04 3.65 3.81 1csbB1 THR 139 H 0.06 0.08 0.13 -0.55 8.28 8.00 1csbB1 THR 139 HA 0.13 0.18 0.38 -0.75 4.39 4.33 1csbB1 THR 139 HB 0.10 -0.02 0.19 -0.04 4.32 4.56 1csbB1 THR 139 HG23 0.05 0.03 0.10 -0.04 1.22 1.36 1csbB1 TYR 140 H 0.23 0.15 0.16 -0.55 8.29 8.28 1csbB1 TYR 140 HA 0.04 0.11 0.34 -0.75 4.56 4.30 1csbB1 TYR 140 HB2 0.03 -0.07 -0.05 -0.04 3.06 2.93 1csbB1 TYR 140 HB3 0.03 0.02 0.07 -0.04 2.98 3.05 1csbB1 TYR 140 HD2 0.01 -0.01 -0.26 -0.04 7.15 6.85 1csbB1 TYR 140 HE2 0.02 0.04 -0.09 -0.04 6.85 6.78 1csbB1 LYS 141 H 0.20 0.05 -0.08 -0.55 8.42 8.04 1csbB1 LYS 141 HA 0.06 0.16 0.33 -0.75 4.32 4.12 1csbB1 LYS 141 HB2 0.13 0.04 0.07 -0.04 1.87 2.07 1csbB1 LYS 141 HB3 0.09 -0.12 0.08 -0.04 1.79 1.80 1csbB1 LYS 141 HG2 0.07 0.08 -0.12 -0.04 1.46 1.45 1csbB1 LYS 141 HG3 0.07 0.01 -0.03 -0.04 1.46 1.47 1csbB1 LYS 141 HD2 0.05 -0.07 -0.06 -0.04 1.69 1.57 1csbB1 LYS 141 HD3 0.04 0.03 -0.33 -0.04 1.68 1.38 1csbB1 LYS 141 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 1csbB1 LYS 141 HE3 0.03 0.06 -0.08 -0.04 2.99 2.95 1csbB1 GLN 142 H 0.06 -0.06 -0.31 -0.55 8.47 7.60 1csbB1 GLN 142 HA 0.02 0.10 0.43 -0.75 4.36 4.15 1csbB1 GLN 142 HB2 0.04 0.07 0.00 -0.04 2.15 2.23 1csbB1 GLN 142 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 1csbB1 GLN 142 HG2 0.02 0.07 0.02 -0.04 2.40 2.47 1csbB1 GLN 142 HG3 0.04 -0.13 0.03 -0.04 2.39 2.30 1csbB1 GLN 142 HE21 0.01 -0.00 0.04 -0.04 6.97 6.98 1csbB1 GLN 142 HE22 0.01 0.09 0.03 -0.04 7.69 7.78 1csbB1 ASP 143 H 0.00 0.24 -0.46 -0.55 8.40 7.63 1csbB1 ASP 143 HA -0.05 0.08 0.32 -0.75 4.63 4.23 1csbB1 ASP 143 HB2 0.12 0.21 -0.08 -0.04 2.71 2.92 1csbB1 ASP 143 HB3 -0.06 -0.05 0.04 -0.04 2.70 2.59 1csbB1 LYS 144 H -0.13 0.27 -0.52 -0.55 8.42 7.48 1csbB1 LYS 144 HA -0.23 -0.02 0.07 -0.75 4.32 3.39 1csbB1 LYS 144 HB2 -0.03 0.14 0.04 -0.04 1.87 1.98 1csbB1 LYS 144 HB3 -0.63 -0.02 -0.14 -0.04 1.79 0.96 1csbB1 LYS 144 HG2 -0.39 0.02 -0.12 -0.04 1.46 0.94 1csbB1 LYS 144 HG3 -0.15 -0.03 -0.04 -0.04 1.46 1.20 1csbB1 LYS 144 HD2 -0.38 0.52 -0.15 -0.04 1.69 1.64 1csbB1 LYS 144 HD3 -0.31 -0.23 -0.56 -0.04 1.68 0.54 1csbB1 LYS 144 HE2 -0.67 -0.16 -0.20 -0.04 2.99 1.93 1csbB1 LYS 144 HE3 -0.16 -0.04 -0.15 -0.04 2.99 2.60 1csbB1 HIS 145 H -0.06 0.28 0.30 -0.55 8.41 8.38 1csbB1 HIS 145 HA 0.12 0.13 0.90 -0.75 4.63 5.03 1csbB1 HIS 145 HB2 0.12 0.01 0.22 -0.04 3.26 3.57 1csbB1 HIS 145 HB3 0.22 -0.06 0.04 -0.04 3.20 3.36 1csbB1 HIS 145 HD2 -0.02 0.06 0.03 -0.04 6.97 7.00 1csbB1 HIS 145 HE1 0.06 -0.06 -0.01 -0.04 7.75 7.69 1csbB1 TYR 146 H 0.36 0.14 0.12 -0.55 8.29 8.35 1csbB1 TYR 146 HA -0.25 0.30 0.97 -0.75 4.56 4.82 1csbB1 TYR 146 HB2 -0.14 -0.11 0.04 -0.04 3.06 2.82 1csbB1 TYR 146 HB3 -0.25 0.31 0.13 -0.04 2.98 3.12 1csbB1 TYR 146 HD2 -0.10 0.10 -0.21 -0.04 7.15 6.90 1csbB1 TYR 146 HE2 -0.09 0.08 -0.20 -0.04 6.85 6.60 1csbB1 GLY 147 H -1.15 0.48 0.01 -0.55 8.43 7.22 1csbB1 GLY 147 HA2 -1.46 -0.04 0.84 -0.51 4.01 2.84 1csbB1 GLY 147 HA3 -2.66 0.02 0.17 -0.51 4.01 1.03 1csbB1 TYR 148 H -0.17 0.69 0.25 -0.55 8.29 8.51 1csbB1 TYR 148 HA -0.14 0.09 0.59 -0.75 4.56 4.34 1csbB1 TYR 148 HB2 -0.06 0.01 -0.06 -0.04 3.06 2.92 1csbB1 TYR 148 HB3 -0.04 0.16 -0.12 -0.04 2.98 2.95 1csbB1 TYR 148 HD2 0.01 -0.02 -0.00 -0.04 7.15 7.10 1csbB1 TYR 148 HE2 0.02 -0.04 -0.04 -0.04 6.85 6.75 1csbB1 ASN 149 H -0.06 0.29 0.19 -0.55 8.53 8.40 1csbB1 ASN 149 HA -0.18 0.15 0.48 -0.75 4.76 4.46 1csbB1 ASN 149 HB2 -0.07 0.00 0.13 -0.04 2.88 2.90 1csbB1 ASN 149 HB3 -0.59 0.14 -0.12 -0.04 2.79 2.18 1csbB1 ASN 149 HD21 0.27 -0.02 -0.09 -0.04 7.03 7.15 1csbB1 ASN 149 HD22 0.02 0.02 -0.07 -0.04 7.74 7.68 1csbB1 SER 150 H 0.02 0.31 0.22 -0.55 8.46 8.46 1csbB1 SER 150 HA -0.19 0.24 0.89 -0.75 4.49 4.68 1csbB1 SER 150 HB2 0.08 -0.01 -0.02 -0.04 3.95 3.96 1csbB1 SER 150 HB3 0.30 0.09 -0.27 -0.04 3.93 4.01 1csbB1 TYR 151 H -0.67 0.75 0.38 -0.55 8.29 8.19 1csbB1 TYR 151 HA -0.05 0.02 0.63 -0.75 4.56 4.41 1csbB1 TYR 151 HB2 -0.05 0.09 0.07 -0.04 3.06 3.13 1csbB1 TYR 151 HB3 -0.03 0.07 -0.06 -0.04 2.98 2.92 1csbB1 TYR 151 HD2 -0.05 0.08 -0.39 -0.04 7.15 6.75 1csbB1 TYR 151 HE2 -0.00 -0.02 -0.18 -0.04 6.85 6.60 1csbB1 SER 152 H 0.06 0.08 0.17 -0.55 8.46 8.22 1csbB1 SER 152 HA -0.08 0.18 0.80 -0.75 4.49 4.64 1csbB1 SER 152 HB2 -0.02 0.12 0.08 -0.04 3.95 4.09 1csbB1 SER 152 HB3 -0.02 -0.05 0.10 -0.04 3.93 3.92 1csbB1 VAL 153 H -0.04 0.69 0.28 -0.55 8.24 8.61 1csbB1 VAL 153 HA 0.04 0.11 0.80 -0.75 4.13 4.33 1csbB1 VAL 153 HB -0.06 -0.01 0.00 -0.04 2.12 2.01 1csbB1 VAL 153 HG13 -0.02 0.04 -0.15 -0.04 0.97 0.79 1csbB1 VAL 153 HG23 0.04 0.01 -0.19 -0.04 0.95 0.77 1csbB1 SER 154 H -0.01 0.12 0.05 -0.55 8.46 8.07 1csbB1 SER 154 HA -0.01 0.08 0.43 -0.75 4.49 4.24 1csbB1 SER 154 HB2 -0.01 0.07 0.07 -0.04 3.95 4.04 1csbB1 SER 154 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.92 1csbB1 ASN 155 H -0.00 0.13 0.10 -0.55 8.53 8.21 1csbB1 ASN 155 HA 0.00 0.35 0.53 -0.75 4.76 4.89 1csbB1 ASN 155 HB2 0.00 0.09 0.16 -0.04 2.88 3.10 1csbB1 ASN 155 HB3 0.01 -0.03 0.18 -0.04 2.79 2.91 1csbB1 ASN 155 HD21 0.04 -0.09 -0.06 -0.04 7.03 6.88 1csbB1 ASN 155 HD22 0.02 0.08 0.03 -0.04 7.74 7.83 1csbB1 SER 156 H 0.01 0.73 -0.26 -0.55 8.46 8.39 1csbB1 SER 156 HA 0.02 0.22 0.80 -0.75 4.49 4.78 1csbB1 SER 156 HB2 -0.01 -0.18 0.07 -0.04 3.95 3.80 1csbB1 SER 156 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.94 1csbB1 GLU 157 H 0.06 0.25 0.10 -0.55 8.60 8.47 1csbB1 GLU 157 HA 0.40 0.11 0.44 -0.75 4.29 4.49 1csbB1 GLU 157 HB2 -0.05 0.07 0.09 -0.04 2.09 2.16 1csbB1 GLU 157 HB3 0.15 -0.07 0.16 -0.04 1.99 2.18 1csbB1 GLU 157 HG2 -0.03 0.03 0.14 -0.04 2.34 2.44 1csbB1 GLU 157 HG3 -0.09 0.02 -0.02 -0.04 2.34 2.21 1csbB1 LYS 158 H -0.03 0.07 -0.21 -0.55 8.42 7.70 1csbB1 LYS 158 HA -0.17 0.11 0.32 -0.75 4.32 3.83 1csbB1 LYS 158 HB2 -0.06 -0.04 0.08 -0.04 1.87 1.81 1csbB1 LYS 158 HB3 -0.06 0.06 -0.09 -0.04 1.79 1.66 1csbB1 LYS 158 HG2 -0.07 0.04 -0.01 -0.04 1.46 1.38 1csbB1 LYS 158 HG3 -0.10 0.04 -0.01 -0.04 1.46 1.36 1csbB1 LYS 158 HD2 -0.13 0.06 -0.01 -0.04 1.69 1.57 1csbB1 LYS 158 HD3 -0.18 -0.05 -0.02 -0.04 1.68 1.38 1csbB1 LYS 158 HE2 -0.12 0.03 -0.02 -0.04 2.99 2.83 1csbB1 LYS 158 HE3 -0.09 -0.08 0.01 -0.04 2.99 2.79 1csbB1 ASP 159 H -0.02 0.02 -0.29 -0.55 8.40 7.57 1csbB1 ASP 159 HA -0.03 0.11 0.59 -0.75 4.63 4.54 1csbB1 ASP 159 HB2 -0.01 0.03 0.09 -0.04 2.71 2.77 1csbB1 ASP 159 HB3 -0.02 0.01 0.03 -0.04 2.70 2.68 1csbB1 ILE 160 H 0.02 0.46 -0.10 -0.55 8.25 8.08 1csbB1 ILE 160 HA -0.05 0.10 0.49 -0.75 4.18 3.97 1csbB1 ILE 160 HB -0.04 -0.02 0.14 -0.04 1.89 1.92 1csbB1 ILE 160 HG12 -0.10 0.09 0.01 -0.04 1.49 1.44 1csbB1 ILE 160 HG13 -0.00 0.27 0.08 -0.04 1.21 1.52 1csbB1 ILE 160 HG23 -0.39 -0.00 -0.04 -0.04 0.93 0.47 1csbB1 ILE 160 HD13 -0.17 -0.01 0.01 -0.04 0.88 0.66 1csbB1 MET 161 H -0.01 0.65 -0.02 -0.55 8.47 8.54 1csbB1 MET 161 HA -0.30 0.01 0.28 -0.75 4.52 3.75 1csbB1 MET 161 HB2 -0.43 0.04 0.13 -0.04 2.15 1.85 1csbB1 MET 161 HB3 -1.21 -0.01 -0.05 -0.04 2.03 0.72 1csbB1 MET 161 HG2 -1.76 -0.03 -0.01 -0.04 2.63 0.79 1csbB1 MET 161 HG3 -0.22 0.12 0.09 -0.04 2.56 2.50 1csbB1 MET 161 HE3 -1.12 0.01 -0.06 -0.04 2.10 0.88 1csbB1 ALA 162 H -0.09 0.42 -0.26 -0.55 8.40 7.94 1csbB1 ALA 162 HA 0.04 0.03 0.41 -0.75 4.34 4.06 1csbB1 ALA 162 HB3 -0.01 0.01 0.10 -0.04 1.41 1.48 1csbB1 GLU 163 H 0.05 0.39 -0.28 -0.55 8.60 8.21 1csbB1 GLU 163 HA 0.10 -0.03 0.29 -0.75 4.29 3.90 1csbB1 GLU 163 HB2 0.05 -0.00 0.14 -0.04 2.09 2.23 1csbB1 GLU 163 HB3 0.04 0.14 0.19 -0.04 1.99 2.32 1csbB1 GLU 163 HG2 0.08 -0.05 -0.08 -0.04 2.34 2.24 1csbB1 GLU 163 HG3 0.08 0.12 -0.26 -0.04 2.34 2.23 1csbB1 ILE 164 H 0.17 0.45 -0.11 -0.55 8.25 8.21 1csbB1 ILE 164 HA 0.17 0.58 0.41 -0.75 4.18 4.59 1csbB1 ILE 164 HB 0.56 0.01 0.05 -0.04 1.89 2.47 1csbB1 ILE 164 HG12 0.15 0.02 -0.02 -0.04 1.49 1.59 1csbB1 ILE 164 HG13 0.11 0.02 0.02 -0.04 1.21 1.32 1csbB1 ILE 164 HG23 0.30 -0.03 -0.34 -0.04 0.93 0.82 1csbB1 ILE 164 HD13 0.23 -0.06 -0.17 -0.04 0.88 0.83 1csbB1 TYR 165 H 0.49 0.47 -0.17 -0.55 8.29 8.53 1csbB1 TYR 165 HA 0.19 -0.02 0.30 -0.75 4.56 4.27 1csbB1 TYR 165 HB2 0.53 -0.02 0.12 -0.04 3.06 3.65 1csbB1 TYR 165 HB3 0.20 0.15 0.19 -0.04 2.98 3.48 1csbB1 TYR 165 HD2 0.16 0.01 -0.09 -0.04 7.15 7.19 1csbB1 TYR 165 HE2 0.08 -0.03 -0.02 -0.04 6.85 6.83 1csbB1 LYS 166 H 0.26 0.56 -0.11 -0.55 8.42 8.58 1csbB1 LYS 166 HA 0.06 0.04 0.68 -0.75 4.32 4.35 1csbB1 LYS 166 HB2 0.14 0.06 0.09 -0.04 1.87 2.12 1csbB1 LYS 166 HB3 0.09 -0.03 -0.10 -0.04 1.79 1.71 1csbB1 LYS 166 HG2 0.13 -0.03 0.02 -0.04 1.46 1.54 1csbB1 LYS 166 HG3 0.23 -0.01 -0.01 -0.04 1.46 1.62 1csbB1 LYS 166 HD2 0.06 0.01 -0.05 -0.04 1.69 1.67 1csbB1 LYS 166 HD3 0.08 -0.06 -0.04 -0.04 1.68 1.62 1csbB1 LYS 166 HE2 0.10 0.12 -0.28 -0.04 2.99 2.88 1csbB1 LYS 166 HE3 0.04 -0.02 -0.10 -0.04 2.99 2.87 1csbB1 ASN 167 H 0.13 0.70 0.10 -0.55 8.53 8.91 1csbB1 ASN 167 HA 0.09 0.16 1.02 -0.75 4.76 5.27 1csbB1 ASN 167 HB2 0.14 0.11 0.06 -0.04 2.88 3.15 1csbB1 ASN 167 HB3 0.15 -0.03 0.07 -0.04 2.79 2.94 1csbB1 ASN 167 HD21 0.09 -0.07 -0.09 -0.04 7.03 6.92 1csbB1 ASN 167 HD22 0.14 0.01 -0.04 -0.04 7.74 7.82 1csbB1 GLY 168 H 0.12 0.56 0.23 -0.55 8.43 8.79 1csbB1 GLY 168 HA2 0.08 -0.01 0.38 -0.51 4.01 3.94 1csbB1 GLY 168 HA3 0.09 0.17 0.98 -0.51 4.01 4.74 1csbB1 PRO 169 HA 0.09 0.06 0.57 -0.51 4.44 4.65 1csbB1 PRO 169 HB2 0.07 -0.02 0.02 -0.04 2.28 2.30 1csbB1 PRO 169 HB3 0.06 0.02 -0.00 -0.04 2.02 2.06 1csbB1 PRO 169 HG2 0.05 0.00 0.09 -0.04 2.03 2.14 1csbB1 PRO 169 HG3 0.07 0.03 0.16 -0.04 2.03 2.24 1csbB1 PRO 169 HD2 0.07 0.12 0.22 -0.04 3.68 4.05 1csbB1 PRO 169 HD3 0.06 0.10 0.27 -0.04 3.65 4.05 1csbB1 VAL 170 H 0.03 0.42 0.39 -0.55 8.24 8.53 1csbB1 VAL 170 HA -0.01 0.22 0.99 -0.75 4.13 4.58 1csbB1 VAL 170 HB -0.15 0.10 0.13 -0.04 2.12 2.15 1csbB1 VAL 170 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.80 1csbB1 VAL 170 HG23 -0.12 -0.03 -0.08 -0.04 0.95 0.67 1csbB1 GLU 171 H -0.07 0.55 0.42 -0.55 8.60 8.97 1csbB1 GLU 171 HA 0.04 0.31 1.22 -0.75 4.29 5.10 1csbB1 GLU 171 HB2 0.34 -0.01 0.10 -0.04 2.09 2.48 1csbB1 GLU 171 HB3 0.38 -0.01 0.19 -0.04 1.99 2.50 1csbB1 GLU 171 HG2 0.10 -0.06 -0.15 -0.04 2.34 2.18 1csbB1 GLU 171 HG3 0.05 0.23 0.19 -0.04 2.34 2.78 1csbB1 GLY 172 H -0.03 0.52 0.34 -0.55 8.43 8.71 1csbB1 GLY 172 HA2 -0.06 0.26 0.69 -0.51 4.01 4.39 1csbB1 GLY 172 HA3 -0.09 0.02 0.26 -0.51 4.01 3.68 1csbB1 ALA 173 H 0.00 0.24 0.16 -0.55 8.40 8.26 1csbB1 ALA 173 HA 0.04 0.30 0.92 -0.75 4.34 4.85 1csbB1 ALA 173 HB3 -0.01 -0.02 -0.03 -0.04 1.41 1.31 1csbB1 PHE 174 H -0.07 0.52 0.32 -0.55 8.34 8.57 1csbB1 PHE 174 HA -0.02 0.21 0.46 -0.75 4.62 4.52 1csbB1 PHE 174 HB2 0.03 0.06 0.00 -0.04 3.15 3.20 1csbB1 PHE 174 HB3 0.01 -0.03 -0.30 -0.04 3.06 2.70 1csbB1 PHE 174 HD2 -0.04 0.04 -0.18 -0.04 7.28 7.05 1csbB1 PHE 174 HE2 -0.50 -0.02 -0.20 -0.04 7.38 6.61 1csbB1 PHE 174 HZ -1.64 0.01 -0.18 -0.04 7.32 5.47 1csbB1 SER 175 H 0.06 0.65 0.26 -0.55 8.46 8.89 1csbB1 SER 175 HA -0.36 0.15 0.74 -0.75 4.49 4.27 1csbB1 SER 175 HB2 0.02 -0.06 0.14 -0.04 3.95 4.01 1csbB1 SER 175 HB3 -0.33 -0.03 -0.06 -0.04 3.93 3.47 1csbB1 VAL 176 H -0.50 0.65 0.32 -0.55 8.24 8.16 1csbB1 VAL 176 HA -0.33 0.03 0.62 -0.75 4.13 3.69 1csbB1 VAL 176 HB -0.32 0.10 0.11 -0.04 2.12 1.96 1csbB1 VAL 176 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 1csbB1 VAL 176 HG23 -0.86 0.02 -0.10 -0.04 0.95 -0.02 1csbB1 TYR 177 H 0.21 0.12 0.19 -0.55 8.29 8.26 1csbB1 TYR 177 HA -0.03 0.24 0.63 -0.75 4.56 4.64 1csbB1 TYR 177 HB2 0.18 -0.05 0.06 -0.04 3.06 3.21 1csbB1 TYR 177 HB3 0.09 0.01 0.01 -0.04 2.98 3.05 1csbB1 TYR 177 HD2 -0.13 0.04 -0.27 -0.04 7.15 6.76 1csbB1 TYR 177 HE2 -0.13 -0.01 -0.07 -0.04 6.85 6.61 1csbB1 SER 178 H 0.20 0.21 0.17 -0.55 8.46 8.50 1csbB1 SER 178 HA 0.11 0.15 0.48 -0.75 4.49 4.47 1csbB1 SER 178 HB2 0.18 -0.07 0.17 -0.04 3.95 4.18 1csbB1 SER 178 HB3 0.11 0.10 0.07 -0.04 3.93 4.18 1csbB1 ASP 179 H 0.36 0.20 -0.14 -0.55 8.40 8.26 1csbB1 ASP 179 HA 0.21 0.13 0.41 -0.75 4.63 4.63 1csbB1 ASP 179 HB2 0.26 0.06 0.12 -0.04 2.71 3.11 1csbB1 ASP 179 HB3 0.22 -0.03 0.03 -0.04 2.70 2.88 1csbB1 PHE 180 H 0.40 0.34 -0.48 -0.55 8.34 8.06 1csbB1 PHE 180 HA -0.14 0.05 0.39 -0.75 4.62 4.17 1csbB1 PHE 180 HB2 -0.23 -0.14 0.08 -0.04 3.15 2.81 1csbB1 PHE 180 HB3 -0.03 0.16 0.08 -0.04 3.06 3.23 1csbB1 PHE 180 HD2 -0.96 -0.02 -0.14 -0.04 7.28 6.11 1csbB1 PHE 180 HE2 -1.20 0.01 -0.14 -0.04 7.38 6.00 1csbB1 PHE 180 HZ -1.68 0.02 -0.18 -0.04 7.32 5.44 1csbB1 LEU 181 H 0.21 0.27 -0.11 -0.55 8.37 8.19 1csbB1 LEU 181 HA 0.40 0.04 0.32 -0.75 4.35 4.36 1csbB1 LEU 181 HB2 0.06 0.03 0.09 -0.04 1.64 1.79 1csbB1 LEU 181 HB3 -0.08 0.05 0.05 -0.04 1.64 1.62 1csbB1 LEU 181 HG 0.03 0.06 0.13 -0.04 1.64 1.82 1csbB1 LEU 181 HD13 -0.37 -0.01 0.02 -0.04 0.93 0.54 1csbB1 LEU 181 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.71 1csbB1 LEU 182 H 0.13 0.10 -0.42 -0.55 8.37 7.63 1csbB1 LEU 182 HA 0.08 0.14 0.41 -0.75 4.35 4.22 1csbB1 LEU 182 HB2 0.09 0.06 0.01 -0.04 1.64 1.76 1csbB1 LEU 182 HB3 0.05 -0.03 0.15 -0.04 1.64 1.77 1csbB1 LEU 182 HG 0.12 0.02 0.02 -0.04 1.64 1.75 1csbB1 LEU 182 HD13 0.08 -0.02 0.01 -0.04 0.93 0.96 1csbB1 LEU 182 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.89 1csbB1 TYR 183 H 0.02 0.44 -0.54 -0.55 8.29 7.66 1csbB1 TYR 183 HA -0.13 -0.03 0.57 -0.75 4.56 4.22 1csbB1 TYR 183 HB2 -0.34 -0.00 0.09 -0.04 3.06 2.77 1csbB1 TYR 183 HB3 -0.66 0.07 0.09 -0.04 2.98 2.43 1csbB1 TYR 183 HD2 -0.38 -0.01 -0.19 -0.04 7.15 6.54 1csbB1 TYR 183 HE2 0.03 0.01 -0.29 -0.04 6.85 6.56 1csbB1 LYS 184 H -0.65 0.03 0.25 -0.55 8.42 7.50 1csbB1 LYS 184 HA -0.44 0.19 0.91 -0.75 4.32 4.23 1csbB1 LYS 184 HB2 -0.28 -0.05 0.13 -0.04 1.87 1.64 1csbB1 LYS 184 HB3 -0.23 -0.01 -0.02 -0.04 1.79 1.49 1csbB1 LYS 184 HG2 -0.18 0.15 -0.16 -0.04 1.46 1.23 1csbB1 LYS 184 HG3 -0.13 -0.04 -0.00 -0.04 1.46 1.24 1csbB1 LYS 184 HD2 -0.15 -0.02 0.03 -0.04 1.69 1.52 1csbB1 LYS 184 HD3 -0.25 0.11 -0.01 -0.04 1.68 1.49 1csbB1 LYS 184 HE2 -0.07 0.04 -0.05 -0.04 2.99 2.87 1csbB1 LYS 184 HE3 -0.06 -0.06 0.01 -0.04 2.99 2.83 1csbB1 SER 185 H -0.78 0.19 0.22 -0.55 8.46 7.54 1csbB1 SER 185 HA -0.39 0.10 0.39 -0.75 4.49 3.83 1csbB1 SER 185 HB2 -0.13 -0.08 0.13 -0.04 3.95 3.84 1csbB1 SER 185 HB3 -0.19 0.23 -0.11 -0.04 3.93 3.82 1csbB1 GLY 186 H -0.05 0.15 0.14 -0.55 8.43 8.12 1csbB1 GLY 186 HA2 -0.02 0.02 0.28 -0.51 4.01 3.78 1csbB1 GLY 186 HA3 -0.02 0.16 0.72 -0.51 4.01 4.37 1csbB1 VAL 187 H 0.08 0.22 0.10 -0.55 8.24 8.09 1csbB1 VAL 187 HA 0.15 0.15 0.81 -0.75 4.13 4.48 1csbB1 VAL 187 HB 0.07 0.00 0.04 -0.04 2.12 2.20 1csbB1 VAL 187 HG13 0.12 0.00 -0.36 -0.04 0.97 0.69 1csbB1 VAL 187 HG23 0.02 0.00 -0.23 -0.04 0.95 0.70 1csbB1 TYR 188 H 0.37 0.89 0.19 -0.55 8.29 9.19 1csbB1 TYR 188 HA 0.27 0.10 0.60 -0.75 4.56 4.77 1csbB1 TYR 188 HB2 0.09 0.05 0.07 -0.04 3.06 3.22 1csbB1 TYR 188 HB3 0.24 0.02 0.20 -0.04 2.98 3.39 1csbB1 TYR 188 HD2 0.31 0.03 -0.12 -0.04 7.15 7.33 1csbB1 TYR 188 HE2 0.36 0.03 -0.27 -0.04 6.85 6.93 1csbB1 GLN 189 H -0.50 0.30 0.05 -0.55 8.47 7.78 1csbB1 GLN 189 HA -0.23 -0.01 0.52 -0.75 4.36 3.89 1csbB1 GLN 189 HB2 -0.19 0.06 0.04 -0.04 2.15 2.02 1csbB1 GLN 189 HB3 -0.25 0.01 0.11 -0.04 2.02 1.85 1csbB1 GLN 189 HG2 -0.08 0.09 -0.13 -0.04 2.40 2.24 1csbB1 GLN 189 HG3 -0.10 -0.01 0.05 -0.04 2.39 2.29 1csbB1 GLN 189 HE21 -0.06 0.01 -0.00 -0.04 6.97 6.88 1csbB1 GLN 189 HE22 -0.09 -0.01 -0.01 -0.04 7.69 7.55 1csbB1 HIS 190 H 0.27 0.09 0.02 -0.55 8.41 8.25 1csbB1 HIS 190 HA -0.05 -0.01 0.55 -0.75 4.63 4.36 1csbB1 HIS 190 HB2 0.25 -0.01 0.05 -0.04 3.26 3.52 1csbB1 HIS 190 HB3 -0.10 -0.03 0.08 -0.04 3.20 3.11 1csbB1 HIS 190 HD2 -0.45 -0.03 -0.14 -0.04 6.97 6.30 1csbB1 HIS 190 HE1 -0.02 0.00 -0.67 -0.04 7.75 7.02 1csbB1 VAL 191 H -0.25 0.01 0.17 -0.55 8.24 7.63 1csbB1 VAL 191 HA -0.32 0.20 0.89 -0.75 4.13 4.14 1csbB1 VAL 191 HB -0.08 -0.12 0.21 -0.04 2.12 2.10 1csbB1 VAL 191 HG13 -0.08 0.00 -0.03 -0.04 0.97 0.83 1csbB1 VAL 191 HG23 -0.10 0.09 -0.14 -0.04 0.95 0.76 1csbB1 THR 192 H -0.05 0.06 0.23 -0.55 8.28 7.96 1csbB1 THR 192 HA -0.00 0.28 0.82 -0.75 4.39 4.73 1csbB1 THR 192 HB 0.07 -0.02 0.13 -0.04 4.32 4.46 1csbB1 THR 192 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.14 1csbB1 GLY 193 H 0.15 0.19 0.16 -0.55 8.43 8.38 1csbB1 GLY 193 HA2 0.17 0.07 0.34 -0.51 4.01 4.08 1csbB1 GLY 193 HA3 0.30 -0.03 0.93 -0.51 4.01 4.70 1csbB1 GLU 194 H 0.14 0.14 0.24 -0.55 8.60 8.58 1csbB1 GLU 194 HA 0.16 0.19 0.91 -0.75 4.29 4.80 1csbB1 GLU 194 HB2 0.05 0.07 0.11 -0.04 2.09 2.28 1csbB1 GLU 194 HB3 0.07 -0.02 0.06 -0.04 1.99 2.06 1csbB1 GLU 194 HG2 0.05 -0.07 0.07 -0.04 2.34 2.35 1csbB1 GLU 194 HG3 0.02 0.01 -0.15 -0.04 2.34 2.18 1csbB1 MET 195 H 0.04 0.13 0.12 -0.55 8.47 8.21 1csbB1 MET 195 HA -0.71 0.03 0.40 -0.75 4.52 3.48 1csbB1 MET 195 HB2 -0.06 -0.02 0.16 -0.04 2.15 2.18 1csbB1 MET 195 HB3 -0.15 0.06 -0.03 -0.04 2.03 1.87 1csbB1 MET 195 HG2 -0.71 -0.02 -0.02 -0.04 2.63 1.84 1csbB1 MET 195 HG3 -0.11 0.02 -0.01 -0.04 2.56 2.42 1csbB1 MET 195 HE3 -0.09 0.01 -0.06 -0.04 2.10 1.91 1csbB1 MET 196 H -0.35 0.56 0.41 -0.55 8.47 8.54 1csbB1 MET 196 HA -0.10 0.19 1.03 -0.75 4.52 4.89 1csbB1 MET 196 HB2 -0.14 0.06 -0.02 -0.04 2.15 2.00 1csbB1 MET 196 HB3 -0.07 -0.03 0.02 -0.04 2.03 1.91 1csbB1 MET 196 HG2 -0.05 0.12 -0.26 -0.04 2.63 2.40 1csbB1 MET 196 HG3 -0.06 -0.11 -0.43 -0.04 2.56 1.92 1csbB1 MET 196 HE3 0.01 -0.02 -0.00 -0.04 2.10 2.05 1csbB1 GLY 197 H -0.27 0.09 0.25 -0.55 8.43 7.96 1csbB1 GLY 197 HA2 -0.13 -0.02 0.29 -0.51 4.01 3.64 1csbB1 GLY 197 HA3 -0.12 0.27 0.84 -0.51 4.01 4.49 1csbB1 GLY 198 H -0.11 0.13 0.16 -0.55 8.43 8.07 1csbB1 GLY 198 HA2 -0.23 0.14 0.51 -0.51 4.01 3.92 1csbB1 GLY 198 HA3 -0.11 0.01 0.30 -0.51 4.01 3.69 1csbB1 HIS 199 H -0.28 0.34 0.30 -0.55 8.41 8.23 1csbB1 HIS 199 HA -0.18 0.15 0.86 -0.75 4.63 4.70 1csbB1 HIS 199 HB2 -0.55 0.02 -0.21 -0.04 3.26 2.48 1csbB1 HIS 199 HB3 -0.84 -0.06 0.03 -0.04 3.20 2.29 1csbB1 HIS 199 HD2 -0.31 -0.05 -0.17 -0.04 6.97 6.39 1csbB1 HIS 199 HE1 0.08 0.01 -0.01 -0.04 7.75 7.78 1csbB1 ALA 200 H -0.27 0.18 0.15 -0.55 8.40 7.91 1csbB1 ALA 200 HA -0.09 0.23 1.01 -0.75 4.34 4.74 1csbB1 ALA 200 HB3 -0.09 0.00 0.11 -0.04 1.41 1.39 1csbB1 ILE 201 H -0.05 0.54 0.35 -0.55 8.25 8.54 1csbB1 ILE 201 HA -0.15 0.20 0.80 -0.75 4.18 4.28 1csbB1 ILE 201 HB -0.03 0.07 0.08 -0.04 1.89 1.97 1csbB1 ILE 201 HG12 0.18 -0.03 -0.23 -0.04 1.49 1.37 1csbB1 ILE 201 HG13 0.17 0.03 -0.20 -0.04 1.21 1.17 1csbB1 ILE 201 HG23 -0.04 -0.02 -0.27 -0.04 0.93 0.55 1csbB1 ILE 201 HD13 -0.04 -0.04 -0.29 -0.04 0.88 0.47 1csbB1 ARG 202 H -0.07 0.46 0.25 -0.55 8.46 8.54 1csbB1 ARG 202 HA -0.01 0.33 1.14 -0.75 4.34 5.04 1csbB1 ARG 202 HB2 -0.03 -0.00 0.00 -0.04 1.90 1.83 1csbB1 ARG 202 HB3 -0.05 -0.02 0.18 -0.04 1.80 1.86 1csbB1 ARG 202 HG2 0.02 -0.09 -0.32 -0.04 1.67 1.24 1csbB1 ARG 202 HG3 0.03 0.16 -0.12 -0.04 1.67 1.69 1csbB1 ARG 202 HD2 0.02 0.02 -0.07 -0.04 3.22 3.14 1csbB1 ARG 202 HD3 -0.03 0.00 -0.07 -0.04 3.22 3.09 1csbB1 ILE 203 H -0.05 0.55 0.23 -0.55 8.25 8.43 1csbB1 ILE 203 HA -0.03 0.15 0.92 -0.75 4.18 4.47 1csbB1 ILE 203 HB -0.15 -0.03 0.12 -0.04 1.89 1.80 1csbB1 ILE 203 HG12 -0.24 -0.01 -0.13 -0.04 1.49 1.07 1csbB1 ILE 203 HG13 -0.15 -0.06 -0.20 -0.04 1.21 0.76 1csbB1 ILE 203 HG23 -0.08 -0.03 0.00 -0.04 0.93 0.78 1csbB1 ILE 203 HD13 -0.43 -0.00 -0.13 -0.04 0.88 0.28 1csbB1 LEU 204 H 0.11 0.54 0.31 -0.55 8.37 8.78 1csbB1 LEU 204 HA 0.11 0.18 0.97 -0.75 4.35 4.86 1csbB1 LEU 204 HB2 0.08 0.02 0.18 -0.04 1.64 1.87 1csbB1 LEU 204 HB3 0.08 0.02 -0.13 -0.04 1.64 1.58 1csbB1 LEU 204 HG 0.11 -0.03 -0.20 -0.04 1.64 1.48 1csbB1 LEU 204 HD13 0.16 0.00 -0.04 -0.04 0.93 1.01 1csbB1 LEU 204 HD23 0.19 0.03 -0.15 -0.04 0.89 0.92 1csbB1 GLY 205 H 0.30 0.24 0.22 -0.55 8.43 8.65 1csbB1 GLY 205 HA2 0.04 0.10 0.32 -0.51 4.01 3.96 1csbB1 GLY 205 HA3 -0.01 0.13 0.54 -0.51 4.01 4.16 1csbB1 TRP 206 H -0.41 0.39 0.25 -0.55 7.97 7.65 1csbB1 TRP 206 HA -0.02 0.03 0.56 -0.75 4.62 4.43 1csbB1 TRP 206 HB2 -0.43 0.11 0.27 -0.04 3.23 3.14 1csbB1 TRP 206 HB3 0.03 0.05 -0.04 -0.04 3.23 3.23 1csbB1 TRP 206 HD1 -0.22 -0.01 -0.22 -0.04 7.22 6.73 1csbB1 TRP 206 HE1 -0.08 0.00 -0.07 -0.04 10.20 10.01 1csbB1 TRP 206 HE3 0.31 -0.02 -0.28 -0.04 7.59 7.55 1csbB1 TRP 206 HZ2 -0.03 0.01 -0.05 -0.04 7.44 7.33 1csbB1 TRP 206 HZ3 0.19 0.04 -0.04 -0.04 7.13 7.28 1csbB1 TRP 206 HH2 0.17 0.10 0.00 -0.04 7.19 7.43 1csbB1 GLY 207 H -0.66 0.45 0.27 -0.55 8.43 7.94 1csbB1 GLY 207 HA2 -0.17 0.08 0.32 -0.51 4.01 3.73 1csbB1 GLY 207 HA3 -0.35 0.09 0.41 -0.51 4.01 3.65 1csbB1 VAL 208 H -0.11 0.28 0.11 -0.55 8.24 7.97 1csbB1 VAL 208 HA -0.13 0.29 0.79 -0.75 4.13 4.33 1csbB1 VAL 208 HB -0.04 -0.02 0.00 -0.04 2.12 2.03 1csbB1 VAL 208 HG13 -0.01 -0.01 -0.49 -0.04 0.97 0.42 1csbB1 VAL 208 HG23 -0.10 -0.01 -0.27 -0.04 0.95 0.53 1csbB1 GLU 209 H 0.21 0.80 0.05 -0.55 8.60 9.11 1csbB1 GLU 209 HA 0.11 0.13 0.82 -0.75 4.29 4.59 1csbB1 GLU 209 HB2 0.23 -0.00 -0.12 -0.04 2.09 2.16 1csbB1 GLU 209 HB3 0.12 0.03 0.06 -0.04 1.99 2.16 1csbB1 GLU 209 HG2 0.04 0.01 -0.12 -0.04 2.34 2.23 1csbB1 GLU 209 HG3 0.05 0.02 0.02 -0.04 2.34 2.39 1csbB1 ASN 210 H 0.04 0.18 0.02 -0.55 8.53 8.22 1csbB1 ASN 210 HA 0.01 0.03 0.36 -0.75 4.76 4.41 1csbB1 ASN 210 HB2 0.01 0.03 0.11 -0.04 2.88 2.99 1csbB1 ASN 210 HB3 0.01 -0.01 0.02 -0.04 2.79 2.78 1csbB1 ASN 210 HD21 0.00 0.01 0.07 -0.04 7.03 7.07 1csbB1 ASN 210 HD22 0.00 -0.00 0.07 -0.04 7.74 7.77 1csbB1 GLY 211 H 0.01 0.08 -0.18 -0.55 8.43 7.79 1csbB1 GLY 211 HA2 -0.01 -0.01 0.25 -0.51 4.01 3.73 1csbB1 GLY 211 HA3 -0.01 0.09 0.22 -0.51 4.01 3.80 1csbB1 THR 212 H 0.03 0.50 -0.92 -0.55 8.28 7.34 1csbB1 THR 212 HA -0.01 0.15 0.75 -0.75 4.39 4.53 1csbB1 THR 212 HB 0.07 0.05 0.17 -0.04 4.32 4.58 1csbB1 THR 212 HG23 0.03 0.01 -0.07 -0.04 1.22 1.15 1csbB1 PRO 213 HA -0.18 0.20 0.70 -0.51 4.44 4.66 1csbB1 PRO 213 HB2 -0.25 -0.03 0.08 -0.04 2.28 2.05 1csbB1 PRO 213 HB3 -0.15 0.01 0.11 -0.04 2.02 1.95 1csbB1 PRO 213 HG2 -0.10 -0.04 0.23 -0.04 2.03 2.08 1csbB1 PRO 213 HG3 -0.10 0.05 0.15 -0.04 2.03 2.09 1csbB1 PRO 213 HD2 -0.04 0.06 0.37 -0.04 3.68 4.03 1csbB1 PRO 213 HD3 -0.05 0.30 0.25 -0.04 3.65 4.10 1csbB1 TYR 214 H -0.49 0.49 0.38 -0.55 8.29 8.12 1csbB1 TYR 214 HA -0.14 0.12 0.55 -0.75 4.56 4.34 1csbB1 TYR 214 HB2 0.07 -0.06 -0.01 -0.04 3.06 3.02 1csbB1 TYR 214 HB3 0.01 0.09 -0.43 -0.04 2.98 2.61 1csbB1 TYR 214 HD2 0.06 0.09 -0.60 -0.04 7.15 6.65 1csbB1 TYR 214 HE2 0.02 0.00 -0.50 -0.04 6.85 6.34 1csbB1 TRP 215 H 0.39 0.44 0.29 -0.55 7.97 8.54 1csbB1 TRP 215 HA 0.24 0.22 1.01 -0.75 4.62 5.33 1csbB1 TRP 215 HB2 0.06 -0.04 0.08 -0.04 3.23 3.29 1csbB1 TRP 215 HB3 0.07 0.09 0.00 -0.04 3.23 3.36 1csbB1 TRP 215 HD1 0.07 0.15 -0.09 -0.04 7.22 7.31 1csbB1 TRP 215 HE1 0.03 -0.23 0.02 -0.04 10.20 9.98 1csbB1 TRP 215 HE3 0.23 0.28 0.13 -0.04 7.59 8.19 1csbB1 TRP 215 HZ2 -0.06 -0.17 0.05 -0.04 7.44 7.22 1csbB1 TRP 215 HZ3 -0.10 0.03 -0.08 -0.04 7.13 6.94 1csbB1 TRP 215 HH2 -0.21 0.10 0.13 -0.04 7.19 7.18 1csbB1 LEU 216 H 0.46 0.57 -0.04 -0.55 8.37 8.81 1csbB1 LEU 216 HA 0.14 0.14 0.71 -0.75 4.35 4.59 1csbB1 LEU 216 HB2 0.25 -0.02 -0.16 -0.04 1.64 1.67 1csbB1 LEU 216 HB3 0.18 -0.11 -0.10 -0.04 1.64 1.58 1csbB1 LEU 216 HG 0.13 0.02 -0.30 -0.04 1.64 1.45 1csbB1 LEU 216 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.82 1csbB1 LEU 216 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.71 1csbB1 VAL 217 H -0.15 0.71 0.35 -0.55 8.24 8.59 1csbB1 VAL 217 HA -0.11 0.22 1.06 -0.75 4.13 4.54 1csbB1 VAL 217 HB -1.73 -0.00 -0.09 -0.04 2.12 0.25 1csbB1 VAL 217 HG13 -0.29 0.01 -0.26 -0.04 0.97 0.40 1csbB1 VAL 217 HG23 -0.17 0.03 -0.39 -0.04 0.95 0.39 1csbB1 ALA 218 H -0.10 0.66 0.34 -0.55 8.40 8.76 1csbB1 ALA 218 HA -0.19 0.16 1.06 -0.75 4.34 4.61 1csbB1 ALA 218 HB3 -0.18 0.01 0.10 -0.04 1.41 1.30 1csbB1 ASN 219 H 0.02 0.62 0.31 -0.55 8.53 8.94 1csbB1 ASN 219 HA -0.09 0.09 0.72 -0.75 4.76 4.73 1csbB1 ASN 219 HB2 0.26 0.01 -0.09 -0.04 2.88 3.02 1csbB1 ASN 219 HB3 -0.13 0.04 -0.03 -0.04 2.79 2.63 1csbB1 ASN 219 HD21 -2.92 -0.01 -0.10 -0.04 7.03 3.96 1csbB1 ASN 219 HD22 -2.38 0.05 -0.14 -0.04 7.74 5.23 1csbB1 SER 220 H -0.28 0.16 0.05 -0.55 8.46 7.85 1csbB1 SER 220 HA -0.07 0.21 0.87 -0.75 4.49 4.76 1csbB1 SER 220 HB2 -0.05 -0.02 0.23 -0.04 3.95 4.07 1csbB1 SER 220 HB3 -0.11 0.06 0.01 -0.04 3.93 3.84 1csbB1 TRP 221 H 0.01 0.25 -0.25 -0.55 7.97 7.44 1csbB1 TRP 221 HA -0.92 0.19 0.79 -0.75 4.62 3.93 1csbB1 TRP 221 HB2 -0.46 0.05 0.03 -0.04 3.23 2.80 1csbB1 TRP 221 HB3 -0.42 0.01 0.20 -0.04 3.23 2.98 1csbB1 TRP 221 HD1 -0.52 0.14 -0.49 -0.04 7.22 6.32 1csbB1 TRP 221 HE1 -0.18 0.03 -0.07 -0.04 10.20 9.94 1csbB1 TRP 221 HE3 -2.84 0.06 -0.02 -0.04 7.59 4.75 1csbB1 TRP 221 HZ2 -0.48 0.01 -0.07 -0.04 7.44 6.85 1csbB1 TRP 221 HZ3 -0.34 0.06 -0.04 -0.04 7.13 6.77 1csbB1 TRP 221 HH2 -0.22 -0.05 -0.09 -0.04 7.19 6.79 1csbB1 ASN 222 H 0.09 0.08 -0.34 -0.55 8.53 7.81 1csbB1 ASN 222 HA 0.11 0.05 0.27 -0.75 4.76 4.44 1csbB1 ASN 222 HB2 0.20 0.06 -0.26 -0.04 2.88 2.84 1csbB1 ASN 222 HB3 0.21 -0.00 0.18 -0.04 2.79 3.14 1csbB1 ASN 222 HD21 0.10 0.02 0.02 -0.04 7.03 7.14 1csbB1 ASN 222 HD22 0.13 0.02 0.01 -0.04 7.74 7.86 1csbB1 THR 223 H 0.14 0.09 0.13 -0.55 8.28 8.09 1csbB1 THR 223 HA 0.17 0.28 0.36 -0.75 4.39 4.44 1csbB1 THR 223 HB 0.12 0.04 0.03 -0.04 4.32 4.47 1csbB1 THR 223 HG23 0.10 0.02 -0.01 -0.04 1.22 1.30 1csbB1 ASP 224 H 0.17 0.02 -0.04 -0.55 8.40 8.00 1csbB1 ASP 224 HA 0.12 0.18 0.60 -0.75 4.63 4.78 1csbB1 ASP 224 HB2 0.10 0.06 0.17 -0.04 2.71 3.01 1csbB1 ASP 224 HB3 0.10 -0.04 0.08 -0.04 2.70 2.79 1csbB1 TRP 225 H 0.38 0.17 -0.79 -0.55 7.97 7.19 1csbB1 TRP 225 HA 0.16 0.19 0.92 -0.75 4.62 5.13 1csbB1 TRP 225 HB2 0.28 0.02 -0.02 -0.04 3.23 3.47 1csbB1 TRP 225 HB3 0.28 0.00 -0.07 -0.04 3.23 3.40 1csbB1 TRP 225 HD1 0.30 0.14 0.08 -0.04 7.22 7.70 1csbB1 TRP 225 HE1 0.30 0.23 0.15 -0.04 10.20 10.84 1csbB1 TRP 225 HE3 0.15 -0.02 -0.38 -0.04 7.59 7.29 1csbB1 TRP 225 HZ2 -1.02 0.07 -0.07 -0.04 7.44 6.38 1csbB1 TRP 225 HZ3 0.15 -0.01 -0.40 -0.04 7.13 6.82 1csbB1 TRP 225 HH2 -1.05 -0.09 -0.17 -0.04 7.19 5.84 1csbB1 GLY 226 H -1.02 0.23 0.18 -0.55 8.43 7.27 1csbB1 GLY 226 HA2 -0.68 0.22 0.37 -0.51 4.01 3.42 1csbB1 GLY 226 HA3 -0.93 -0.02 0.27 -0.51 4.01 2.82 1csbB1 ASP 227 H 0.12 0.36 0.16 -0.55 8.40 8.49 1csbB1 ASP 227 HA 0.00 0.13 0.65 -0.75 4.63 4.66 1csbB1 ASP 227 HB2 0.10 -0.04 0.12 -0.04 2.71 2.86 1csbB1 ASP 227 HB3 0.21 -0.03 0.11 -0.04 2.70 2.94 1csbB1 ASN 228 H 0.08 0.43 0.09 -0.55 8.53 8.59 1csbB1 ASN 228 HA 0.15 0.20 0.42 -0.75 4.76 4.78 1csbB1 ASN 228 HB2 0.11 -0.07 -0.11 -0.04 2.88 2.77 1csbB1 ASN 228 HB3 0.28 0.11 0.22 -0.04 2.79 3.36 1csbB1 ASN 228 HD21 0.14 -0.04 0.06 -0.04 7.03 7.14 1csbB1 ASN 228 HD22 0.15 0.00 0.06 -0.04 7.74 7.91 1csbB1 GLY 229 H 0.26 0.49 -0.29 -0.55 8.43 8.34 1csbB1 GLY 229 HA2 0.41 0.06 0.28 -0.51 4.01 4.25 1csbB1 GLY 229 HA3 0.11 0.07 0.66 -0.51 4.01 4.34 1csbB1 PHE 230 H 0.48 0.37 -0.44 -0.55 8.34 8.20 1csbB1 PHE 230 HA 0.20 0.13 0.98 -0.75 4.62 5.17 1csbB1 PHE 230 HB2 0.09 0.11 0.04 -0.04 3.15 3.35 1csbB1 PHE 230 HB3 0.04 -0.06 0.11 -0.04 3.06 3.11 1csbB1 PHE 230 HD2 0.05 0.08 -0.17 -0.04 7.28 7.20 1csbB1 PHE 230 HE2 0.04 0.00 -0.03 -0.04 7.38 7.35 1csbB1 PHE 230 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.25 1csbB1 PHE 231 H 0.06 0.69 0.36 -0.55 8.34 8.90 1csbB1 PHE 231 HA 0.14 0.04 0.41 -0.75 4.62 4.45 1csbB1 PHE 231 HB2 -0.99 -0.03 0.03 -0.04 3.15 2.13 1csbB1 PHE 231 HB3 -0.10 0.15 -0.21 -0.04 3.06 2.86 1csbB1 PHE 231 HD2 0.15 0.06 -0.44 -0.04 7.28 7.00 1csbB1 PHE 231 HE2 -0.21 -0.02 -0.31 -0.04 7.38 6.80 1csbB1 PHE 231 HZ -0.33 -0.01 -0.25 -0.04 7.32 6.69 1csbB1 LYS 232 H 0.19 0.24 0.18 -0.55 8.42 8.49 1csbB1 LYS 232 HA 0.00 0.46 1.10 -0.75 4.32 5.12 1csbB1 LYS 232 HB2 -0.07 0.11 0.25 -0.04 1.87 2.12 1csbB1 LYS 232 HB3 -0.50 -0.04 0.01 -0.04 1.79 1.22 1csbB1 LYS 232 HG2 -0.33 0.00 -0.15 -0.04 1.46 0.94 1csbB1 LYS 232 HG3 -0.07 -0.04 -0.06 -0.04 1.46 1.25 1csbB1 LYS 232 HD2 -0.45 0.03 -0.19 -0.04 1.69 1.04 1csbB1 LYS 232 HD3 -1.72 -0.05 -0.19 -0.04 1.68 -0.32 1csbB1 LYS 232 HE2 -0.12 -0.02 -0.04 -0.04 2.99 2.77 1csbB1 LYS 232 HE3 -0.21 -0.04 -0.10 -0.04 2.99 2.61 1csbB1 ILE 233 H 0.24 0.37 0.28 -0.55 8.25 8.60 1csbB1 ILE 233 HA 0.35 0.17 0.83 -0.75 4.18 4.78 1csbB1 ILE 233 HB 0.46 0.02 -0.10 -0.04 1.89 2.23 1csbB1 ILE 233 HG12 0.36 0.11 -0.18 -0.04 1.49 1.74 1csbB1 ILE 233 HG13 0.49 0.03 0.05 -0.04 1.21 1.74 1csbB1 ILE 233 HG23 0.18 0.01 -0.09 -0.04 0.93 0.99 1csbB1 ILE 233 HD13 0.18 -0.02 -0.12 -0.04 0.88 0.88 1csbB1 LEU 234 H 0.16 0.61 0.22 -0.55 8.37 8.81 1csbB1 LEU 234 HA 0.05 0.25 0.49 -0.75 4.35 4.38 1csbB1 LEU 234 HB2 -0.19 0.14 0.21 -0.04 1.64 1.77 1csbB1 LEU 234 HB3 -0.15 -0.16 0.12 -0.04 1.64 1.41 1csbB1 LEU 234 HG -0.08 -0.12 -0.17 -0.04 1.64 1.23 1csbB1 LEU 234 HD13 -0.07 0.05 0.09 -0.04 0.93 0.96 1csbB1 LEU 234 HD23 -0.46 -0.01 0.01 -0.04 0.89 0.39 1csbB1 ARG 235 H -0.09 0.49 0.03 -0.55 8.46 8.34 1csbB1 ARG 235 HA -0.10 0.07 0.95 -0.75 4.34 4.51 1csbB1 ARG 235 HB2 -1.05 0.01 -0.38 -0.04 1.90 0.45 1csbB1 ARG 235 HB3 -0.49 -0.02 -0.25 -0.04 1.80 1.00 1csbB1 ARG 235 HG2 -0.64 -0.01 -0.28 -0.04 1.67 0.71 1csbB1 ARG 235 HG3 -1.34 -0.15 0.02 -0.04 1.67 0.15 1csbB1 ARG 235 HD2 -1.52 -0.05 -0.03 -0.04 3.22 1.58 1csbB1 ARG 235 HD3 -2.59 0.08 -0.05 -0.04 3.22 0.62 1csbB1 GLY 236 H 0.09 0.09 0.15 -0.55 8.43 8.21 1csbB1 GLY 236 HA2 0.01 -0.05 0.37 -0.51 4.01 3.83 1csbB1 GLY 236 HA3 -0.07 0.26 0.64 -0.51 4.01 4.32 1csbB1 GLN 237 H 0.11 0.04 -0.20 -0.55 8.47 7.88 1csbB1 GLN 237 HA 0.07 0.33 0.92 -0.75 4.36 4.92 1csbB1 GLN 237 HB2 0.14 -0.07 -0.06 -0.04 2.15 2.12 1csbB1 GLN 237 HB3 0.08 0.08 0.09 -0.04 2.02 2.22 1csbB1 GLN 237 HG2 0.01 0.04 -0.46 -0.04 2.40 1.95 1csbB1 GLN 237 HG3 0.01 0.00 -0.19 -0.04 2.39 2.17 1csbB1 GLN 237 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1csbB1 GLN 237 HE22 -0.01 0.03 -0.06 -0.04 7.69 7.61 1csbB1 ASP 238 H 0.18 0.03 -0.06 -0.55 8.40 8.00 1csbB1 ASP 238 HA 0.17 -0.17 0.28 -0.75 4.63 4.15 1csbB1 ASP 238 HB2 0.09 0.06 -0.13 -0.04 2.71 2.68 1csbB1 ASP 238 HB3 0.09 0.26 0.16 -0.04 2.70 3.17 1csbB1 HIS 239 H 0.29 0.01 -0.26 -0.55 8.41 7.90 1csbB1 HIS 239 HA 0.12 0.14 0.40 -0.75 4.63 4.54 1csbB1 HIS 239 HB2 0.12 -0.03 -0.03 -0.04 3.26 3.28 1csbB1 HIS 239 HB3 0.18 0.11 0.06 -0.04 3.20 3.51 1csbB1 HIS 239 HD2 0.19 0.03 -0.07 -0.04 6.97 7.07 1csbB1 HIS 239 HE1 0.02 0.17 0.04 -0.04 7.75 7.94 1csbB1 CYS 240 H -0.15 0.23 0.24 -0.55 8.50 8.27 1csbB1 CYS 240 HA 0.09 0.07 0.37 -0.75 4.58 4.35 1csbB1 CYS 240 HB2 0.28 0.16 -0.08 -0.04 2.97 3.29 1csbB1 CYS 240 HB3 0.34 0.00 0.30 -0.04 2.97 3.57 1csbB1 GLY 241 H 0.10 0.50 -0.38 -0.55 8.43 8.10 1csbB1 GLY 241 HA2 0.08 0.03 0.24 -0.51 4.01 3.85 1csbB1 GLY 241 HA3 0.08 0.09 0.41 -0.51 4.01 4.08 1csbB1 ILE 242 H 0.17 0.30 -0.46 -0.55 8.25 7.71 1csbB1 ILE 242 HA 0.10 0.33 0.28 -0.75 4.18 4.14 1csbB1 ILE 242 HB 0.15 0.12 -0.01 -0.04 1.89 2.11 1csbB1 ILE 242 HG12 0.05 0.01 -0.10 -0.04 1.49 1.41 1csbB1 ILE 242 HG13 -0.24 -0.03 -0.13 -0.04 1.21 0.76 1csbB1 ILE 242 HG23 0.32 0.00 -0.02 -0.04 0.93 1.20 1csbB1 ILE 242 HD13 -0.12 0.01 -0.18 -0.04 0.88 0.55 1csbB1 GLU 243 H 0.10 -0.05 -0.17 -0.55 8.60 7.94 1csbB1 GLU 243 HA -0.11 0.24 0.62 -0.75 4.29 4.28 1csbB1 GLU 243 HB2 0.12 -0.06 0.02 -0.04 2.09 2.13 1csbB1 GLU 243 HB3 0.08 0.04 -0.04 -0.04 1.99 2.02 1csbB1 GLU 243 HG2 0.39 0.05 -0.05 -0.04 2.34 2.69 1csbB1 GLU 243 HG3 0.27 0.08 -0.14 -0.04 2.34 2.51 1csbB1 SER 244 H 0.03 0.19 -0.38 -0.55 8.46 7.76 1csbB1 SER 244 HA 0.01 0.12 0.54 -0.75 4.49 4.41 1csbB1 SER 244 HB2 0.02 0.02 0.09 -0.04 3.95 4.04 1csbB1 SER 244 HB3 0.04 -0.10 0.05 -0.04 3.93 3.87 1csbB1 GLU 245 H -0.02 0.20 -0.19 -0.55 8.60 8.04 1csbB1 GLU 245 HA -0.02 0.25 0.93 -0.75 4.29 4.71 1csbB1 GLU 245 HB2 0.01 0.06 0.01 -0.04 2.09 2.13 1csbB1 GLU 245 HB3 -0.00 -0.09 0.21 -0.04 1.99 2.07 1csbB1 GLU 245 HG2 0.01 -0.05 0.05 -0.04 2.34 2.30 1csbB1 GLU 245 HG3 0.00 0.06 0.09 -0.04 2.34 2.45 1csbB1 VAL 246 H -0.06 0.21 -0.16 -0.55 8.24 7.68 1csbB1 VAL 246 HA -0.11 0.22 0.85 -0.75 4.13 4.34 1csbB1 VAL 246 HB -0.11 0.03 0.10 -0.04 2.12 2.10 1csbB1 VAL 246 HG13 -0.17 0.01 -0.13 -0.04 0.97 0.65 1csbB1 VAL 246 HG23 -0.20 -0.04 -0.01 -0.04 0.95 0.66 1csbB1 VAL 247 H -0.19 0.83 0.49 -0.55 8.24 8.83 1csbB1 VAL 247 HA -0.29 0.18 1.07 -0.75 4.13 4.33 1csbB1 VAL 247 HB -0.16 -0.04 -0.19 -0.04 2.12 1.70 1csbB1 VAL 247 HG13 -0.10 -0.01 -0.10 -0.04 0.97 0.72 1csbB1 VAL 247 HG23 -0.53 -0.01 -0.09 -0.04 0.95 0.28 1csbB1 ALA 248 H -0.76 0.66 0.37 -0.55 8.40 8.12 1csbB1 ALA 248 HA -2.15 0.08 0.48 -0.75 4.34 2.00 1csbB1 ALA 248 HB3 -0.41 0.02 0.04 -0.04 1.41 1.02 1csbB1 GLY 249 H -0.39 0.38 0.22 -0.55 8.43 8.09 1csbB1 GLY 249 HA2 -0.51 -0.00 0.54 -0.51 4.01 3.54 1csbB1 GLY 249 HA3 0.26 0.14 0.40 -0.51 4.01 4.30 1csbB1 ILE 250 H 0.27 0.22 0.19 -0.55 8.25 8.38 1csbB1 ILE 250 HA 0.35 0.31 0.98 -0.75 4.18 5.07 1csbB1 ILE 250 HB 0.45 -0.08 0.11 -0.04 1.89 2.33 1csbB1 ILE 250 HG12 0.24 0.12 -0.05 -0.04 1.49 1.76 1csbB1 ILE 250 HG13 0.39 -0.13 -0.43 -0.04 1.21 1.00 1csbB1 ILE 250 HG23 0.15 0.05 0.02 -0.04 0.93 1.11 1csbB1 ILE 250 HD13 0.24 -0.01 -0.07 -0.04 0.88 1.00 1csbB1 PRO 251 HA 0.34 0.08 0.62 -0.51 4.44 4.98 1csbB1 PRO 251 HB2 0.19 -0.05 0.06 -0.04 2.28 2.45 1csbB1 PRO 251 HB3 0.31 0.02 0.12 -0.04 2.02 2.44 1csbB1 PRO 251 HG2 0.23 0.08 0.13 -0.04 2.03 2.43 1csbB1 PRO 251 HG3 0.47 0.07 0.11 -0.04 2.03 2.64 1csbB1 PRO 251 HD2 0.24 0.09 0.29 -0.04 3.68 4.25 1csbB1 PRO 251 HD3 0.40 0.36 0.37 -0.04 3.65 4.74 1csbB1 ARG 252 H 0.04 0.54 0.33 -0.55 8.46 8.81 1csbB1 ARG 252 HA 0.07 0.09 0.42 -0.75 4.34 4.17 1csbB1 ARG 252 HB2 -0.05 0.04 -0.38 -0.04 1.90 1.47 1csbB1 ARG 252 HB3 0.06 -0.02 0.07 -0.04 1.80 1.87 1csbB1 ARG 252 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.62 1csbB1 ARG 252 HG3 0.04 0.01 -0.05 -0.04 1.67 1.63 1csbB1 ARG 252 HD2 -0.04 0.05 -0.10 -0.04 3.22 3.09 1csbB1 ARG 252 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.08 1csbB1 THR 253 H 0.12 0.01 -0.17 -0.55 8.28 7.69 1csbB1 THR 253 HA 0.06 0.04 0.22 -0.75 4.39 3.95 1csbB1 THR 253 HB 0.12 -0.00 0.09 -0.04 4.32 4.48 1csbB1 THR 253 HG23 0.10 -0.02 -0.06 -0.04 1.22 1.20 1csbB1 ASP 254 H 0.03 0.10 -0.31 -0.55 8.40 7.67 1csbB1 ASP 254 HA 0.00 0.04 0.24 -0.75 4.63 4.16 1csbB1 ASP 254 HB2 0.00 -0.01 0.04 -0.04 2.71 2.71 1csbB1 ASP 254 HB3 -0.08 0.07 0.01 -0.04 2.70 2.67