============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 3 0.900 26.545 120.593 146.144 -99.200 -91.000 HIS 18 0.900 22.572 112.768 128.751 -99.200 -91.000 TYR 31 0.840 35.685 107.901 129.515 -99.200 -91.000 TRP 32 1.040 29.231 107.085 136.568 -99.200 -91.000 TRP6 32 1.020 28.399 108.832 137.924 -99.200 -91.000 TRP 50 1.040 39.929 101.564 137.571 -99.200 -91.000 TRP6 50 1.020 38.829 101.663 135.478 -99.200 -91.000 TYR 53 0.840 35.138 103.453 143.691 -99.200 -91.000 PHE 59 1.000 26.743 102.282 134.217 -99.200 -91.000 TYR 80 0.840 32.408 109.708 143.754 -99.200 -91.000 TYR 87 0.840 32.406 107.276 116.042 -99.200 -91.000 PHE 92 1.000 33.378 107.117 120.923 -99.200 -91.000 HIS 96 0.900 24.761 115.352 131.145 -99.200 -91.000 PHE 108 1.000 33.608 107.708 166.671 -99.200 -91.000 PHE 116 1.000 32.588 96.484 184.942 -99.200 -91.000 PHE 134 1.000 37.531 108.575 158.786 -99.200 -91.000 HIS 138 0.900 42.519 111.738 169.186 -99.200 -91.000 TRP 141 1.040 37.885 108.337 181.231 -99.200 -91.000 TRP6 141 1.020 35.791 107.326 181.637 -99.200 -91.000 TYR 164 0.840 39.580 105.481 163.315 -99.200 -91.000 PHE 172 1.000 33.055 105.288 190.822 -99.200 -91.000 HIS 178 0.900 34.056 110.247 192.833 -99.200 -91.000 PHE 180 1.000 34.390 109.910 187.682 -99.200 -91.000 TYR 186 0.840 33.266 112.312 165.957 -99.200 -91.000 HIS 188 0.900 37.815 120.766 161.884 -99.200 -91.000 PHE 195 1.000 28.405 105.902 186.341 -99.200 -91.000 TRP 197 1.040 28.903 106.225 193.330 -99.200 -91.000 TRP6 197 1.020 28.338 104.083 192.501 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8lB1 VAL 1 HA -0.06 -0.02 0.29 -0.75 4.13 3.58 1i8lB1 VAL 1 HB -0.14 0.05 0.06 -0.04 2.12 2.05 1i8lB1 VAL 1 HG13 -0.01 -0.02 0.05 -0.04 0.97 0.94 1i8lB1 VAL 1 HG23 -0.03 -0.03 -0.11 -0.04 0.95 0.74 1i8lB1 ILE 2 H -0.15 0.44 0.36 -0.55 8.25 8.34 1i8lB1 ILE 2 HA -0.22 0.19 0.99 -0.75 4.18 4.38 1i8lB1 ILE 2 HB -0.02 0.01 0.14 -0.04 1.89 1.97 1i8lB1 ILE 2 HG12 -0.03 0.02 -0.25 -0.04 1.49 1.19 1i8lB1 ILE 2 HG13 0.01 -0.06 -0.04 -0.04 1.21 1.08 1i8lB1 ILE 2 HG23 -0.00 -0.03 -0.13 -0.04 0.93 0.73 1i8lB1 ILE 2 HD13 -0.01 0.03 0.05 -0.04 0.88 0.90 1i8lB1 HIS 3 H -0.07 0.21 0.16 -0.55 8.41 8.17 1i8lB1 HIS 3 HA 0.05 0.20 1.10 -0.75 4.63 5.23 1i8lB1 HIS 3 HB2 0.03 -0.03 0.17 -0.04 3.26 3.39 1i8lB1 HIS 3 HB3 0.03 0.04 0.02 -0.04 3.20 3.25 1i8lB1 HIS 3 HD2 0.02 -0.00 -0.01 -0.04 6.97 6.94 1i8lB1 HIS 3 HE1 0.02 -0.00 -0.12 -0.04 7.75 7.61 1i8lB1 VAL 4 H 0.08 0.67 0.35 -0.55 8.24 8.79 1i8lB1 VAL 4 HA 0.05 0.12 0.92 -0.75 4.13 4.46 1i8lB1 VAL 4 HB 0.02 -0.02 0.10 -0.04 2.12 2.18 1i8lB1 VAL 4 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.85 1i8lB1 VAL 4 HG23 0.02 0.01 -0.04 -0.04 0.95 0.89 1i8lB1 THR 5 H 0.04 0.24 0.21 -0.55 8.28 8.22 1i8lB1 THR 5 HA 0.04 0.30 1.03 -0.75 4.39 5.01 1i8lB1 THR 5 HB 0.03 -0.04 0.10 -0.04 4.32 4.37 1i8lB1 THR 5 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.15 1i8lB1 LYS 6 H 0.02 0.57 0.28 -0.55 8.42 8.74 1i8lB1 LYS 6 HA 0.01 0.11 0.84 -0.75 4.32 4.52 1i8lB1 LYS 6 HB2 -0.00 -0.04 -0.10 -0.04 1.87 1.68 1i8lB1 LYS 6 HB3 -0.00 0.10 -0.01 -0.04 1.79 1.83 1i8lB1 LYS 6 HG2 0.00 -0.13 -0.45 -0.04 1.46 0.83 1i8lB1 LYS 6 HG3 -0.01 0.03 0.02 -0.04 1.46 1.46 1i8lB1 LYS 6 HD2 -0.00 -0.02 0.15 -0.04 1.69 1.77 1i8lB1 LYS 6 HD3 0.01 0.18 0.30 -0.04 1.68 2.13 1i8lB1 LYS 6 HE2 0.00 -0.03 0.10 -0.04 2.99 3.01 1i8lB1 LYS 6 HE3 0.00 -0.05 0.06 -0.04 2.99 2.96 1i8lB1 GLU 7 H 0.00 0.10 0.19 -0.55 8.60 8.34 1i8lB1 GLU 7 HA 0.01 0.03 0.64 -0.75 4.29 4.21 1i8lB1 GLU 7 HB2 -0.00 -0.01 0.13 -0.04 2.09 2.17 1i8lB1 GLU 7 HB3 -0.00 0.08 0.19 -0.04 1.99 2.22 1i8lB1 GLU 7 HG2 0.01 -0.06 0.14 -0.04 2.34 2.38 1i8lB1 GLU 7 HG3 0.01 0.02 0.08 -0.04 2.34 2.40 1i8lB1 VAL 8 H -0.01 0.46 0.38 -0.55 8.24 8.52 1i8lB1 VAL 8 HA -0.03 0.08 0.41 -0.75 4.13 3.84 1i8lB1 VAL 8 HB -0.04 0.07 0.15 -0.04 2.12 2.25 1i8lB1 VAL 8 HG13 -0.04 0.10 -0.10 -0.04 0.97 0.90 1i8lB1 VAL 8 HG23 -0.03 0.00 0.01 -0.04 0.95 0.89 1i8lB1 LYS 9 H -0.03 0.43 0.21 -0.55 8.42 8.47 1i8lB1 LYS 9 HA -0.02 -0.03 0.44 -0.75 4.32 3.96 1i8lB1 GLU 10 H -0.01 0.46 -1.26 -0.55 8.60 7.24 1i8lB1 GLU 10 HA -0.01 0.02 0.48 -0.75 4.29 4.02 1i8lB1 GLU 10 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.09 1i8lB1 GLU 10 HB3 -0.01 0.33 0.01 -0.04 1.99 2.29 1i8lB1 GLU 10 HG2 -0.01 0.21 0.15 -0.04 2.34 2.65 1i8lB1 GLU 10 HG3 -0.01 -0.06 0.16 -0.04 2.34 2.39 1i8lB1 VAL 11 H -0.01 0.08 0.18 -0.55 8.24 7.94 1i8lB1 VAL 11 HA -0.02 0.28 0.96 -0.75 4.13 4.59 1i8lB1 VAL 11 HB -0.02 -0.05 0.05 -0.04 2.12 2.06 1i8lB1 VAL 11 HG13 -0.03 0.02 -0.20 -0.04 0.97 0.72 1i8lB1 VAL 11 HG23 -0.02 -0.02 -0.00 -0.04 0.95 0.87 1i8lB1 ALA 12 H -0.04 0.65 0.25 -0.55 8.40 8.72 1i8lB1 ALA 12 HA -0.04 0.13 0.85 -0.75 4.34 4.53 1i8lB1 ALA 12 HB3 -0.05 0.02 -0.12 -0.04 1.41 1.21 1i8lB1 THR 13 H -0.05 0.22 0.11 -0.55 8.28 8.02 1i8lB1 THR 13 HA -0.12 0.36 1.14 -0.75 4.39 5.02 1i8lB1 THR 13 HB -0.03 -0.02 0.03 -0.04 4.32 4.26 1i8lB1 THR 13 HG23 -0.05 -0.01 -0.24 -0.04 1.22 0.89 1i8lB1 LEU 14 H -0.23 0.68 0.24 -0.55 8.37 8.50 1i8lB1 LEU 14 HA -0.02 0.15 0.95 -0.75 4.35 4.67 1i8lB1 LEU 14 HB2 -0.53 -0.05 0.12 -0.04 1.64 1.14 1i8lB1 LEU 14 HB3 -0.00 0.05 -0.05 -0.04 1.64 1.60 1i8lB1 LEU 14 HG -0.38 0.03 -0.18 -0.04 1.64 1.07 1i8lB1 LEU 14 HD13 -0.82 0.01 -0.15 -0.04 0.93 -0.07 1i8lB1 LEU 14 HD23 -0.13 0.02 -0.36 -0.04 0.89 0.37 1i8lB1 SER 15 H 0.09 0.16 0.07 -0.55 8.46 8.24 1i8lB1 SER 15 HA 0.20 0.12 0.48 -0.75 4.49 4.54 1i8lB1 SER 15 HB2 0.08 0.04 0.04 -0.04 3.95 4.06 1i8lB1 SER 15 HB3 0.10 0.05 0.07 -0.04 3.93 4.10 1i8lB1 CYS 16 H 0.28 0.56 0.23 -0.55 8.50 9.03 1i8lB1 CYS 16 HA 0.09 0.12 0.63 -0.75 4.58 4.67 1i8lB1 CYS 16 HB2 0.39 0.12 -0.07 -0.04 2.97 3.37 1i8lB1 CYS 16 HB3 0.18 0.12 -0.11 -0.04 2.97 3.12 1i8lB1 GLY 17 H 0.13 -0.05 -0.13 -0.55 8.43 7.84 1i8lB1 GLY 17 HA2 0.05 -0.04 0.24 -0.51 4.01 3.75 1i8lB1 GLY 17 HA3 0.10 0.10 0.30 -0.51 4.01 4.00 1i8lB1 HIS 18 H 0.03 0.09 -0.27 -0.55 8.41 7.71 1i8lB1 HIS 18 HA -0.19 0.02 0.42 -0.75 4.63 4.12 1i8lB1 HIS 18 HB2 -1.26 0.31 -0.22 -0.04 3.26 2.05 1i8lB1 HIS 18 HB3 -0.49 0.00 -0.33 -0.04 3.20 2.34 1i8lB1 HIS 18 HD2 -0.08 -0.08 -0.33 -0.04 6.97 6.43 1i8lB1 HIS 18 HE1 -0.04 -0.02 0.02 -0.04 7.75 7.67 1i8lB1 ASN 19 H -0.51 0.23 0.11 -0.55 8.53 7.81 1i8lB1 ASN 19 HA -0.12 0.27 0.92 -0.75 4.76 5.08 1i8lB1 ASN 19 HB2 -0.10 0.07 -0.13 -0.04 2.88 2.68 1i8lB1 ASN 19 HB3 -0.07 -0.05 0.04 -0.04 2.79 2.67 1i8lB1 ASN 19 HD21 -0.05 0.08 -0.05 -0.04 7.03 6.98 1i8lB1 ASN 19 HD22 -0.05 -0.24 -0.04 -0.04 7.74 7.38 1i8lB1 VAL 20 H -0.07 0.30 0.11 -0.55 8.24 8.03 1i8lB1 VAL 20 HA -0.08 0.14 0.79 -0.75 4.13 4.21 1i8lB1 VAL 20 HB 0.02 0.00 -0.04 -0.04 2.12 2.06 1i8lB1 VAL 20 HG13 0.03 0.04 -0.17 -0.04 0.97 0.83 1i8lB1 VAL 20 HG23 0.02 0.02 -0.35 -0.04 0.95 0.60 1i8lB1 SER 21 H -0.03 0.16 0.10 -0.55 8.46 8.14 1i8lB1 SER 21 HA -0.03 0.16 0.57 -0.75 4.49 4.42 1i8lB1 SER 21 HB2 -0.02 -0.02 0.11 -0.04 3.95 3.98 1i8lB1 SER 21 HB3 -0.03 0.12 0.09 -0.04 3.93 4.06 1i8lB1 VAL 22 H -0.02 0.21 0.16 -0.55 8.24 8.04 1i8lB1 VAL 22 HA -0.01 0.09 0.35 -0.75 4.13 3.81 1i8lB1 VAL 22 HB -0.01 0.07 0.01 -0.04 2.12 2.16 1i8lB1 VAL 22 HG13 -0.02 0.02 0.06 -0.04 0.97 0.98 1i8lB1 VAL 22 HG23 -0.01 0.01 0.05 -0.04 0.95 0.96 1i8lB1 GLU 23 H -0.01 0.03 -0.26 -0.55 8.60 7.81 1i8lB1 GLU 23 HA -0.00 0.08 0.27 -0.75 4.29 3.89 1i8lB1 GLU 23 HB2 -0.00 -0.04 -0.02 -0.04 2.09 1.98 1i8lB1 GLU 23 HB3 -0.00 0.07 0.01 -0.04 1.99 2.03 1i8lB1 GLU 23 HG2 -0.01 0.06 0.02 -0.04 2.34 2.37 1i8lB1 GLU 23 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 1i8lB1 GLU 24 H 0.00 0.25 -0.54 -0.55 8.60 7.76 1i8lB1 GLU 24 HA 0.01 0.22 0.91 -0.75 4.29 4.68 1i8lB1 GLU 24 HB2 0.01 -0.04 0.02 -0.04 2.09 2.05 1i8lB1 GLU 24 HB3 0.03 0.03 -0.05 -0.04 1.99 1.96 1i8lB1 GLU 24 HG2 0.01 0.08 -0.06 -0.04 2.34 2.33 1i8lB1 GLU 24 HG3 0.01 -0.09 -0.34 -0.04 2.34 1.88 1i8lB1 LEU 25 H 0.02 0.36 -0.05 -0.55 8.37 8.15 1i8lB1 LEU 25 HA 0.07 -0.01 0.22 -0.75 4.35 3.88 1i8lB1 LEU 25 HB2 0.04 0.07 -0.04 -0.04 1.64 1.67 1i8lB1 LEU 25 HB3 0.07 -0.02 -0.00 -0.04 1.64 1.64 1i8lB1 LEU 25 HG 0.02 0.09 -0.09 -0.04 1.64 1.60 1i8lB1 LEU 25 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 1i8lB1 LEU 25 HD23 0.05 0.01 -0.16 -0.04 0.89 0.75 1i8lB1 ALA 26 H 0.03 0.13 -0.74 -0.55 8.40 7.27 1i8lB1 ALA 26 HA 0.04 0.04 0.22 -0.75 4.34 3.89 1i8lB1 ALA 26 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 1i8lB1 GLN 27 H 0.04 0.41 -0.12 -0.55 8.47 8.25 1i8lB1 GLN 27 HA 0.07 0.20 0.92 -0.75 4.36 4.80 1i8lB1 GLN 27 HB2 -0.01 -0.02 0.26 -0.04 2.15 2.33 1i8lB1 GLN 27 HB3 -0.17 -0.00 0.17 -0.04 2.02 1.97 1i8lB1 GLN 27 HG2 -0.10 0.00 0.01 -0.04 2.40 2.27 1i8lB1 GLN 27 HG3 -0.06 0.02 -0.21 -0.04 2.39 2.10 1i8lB1 GLN 27 HE21 -0.01 0.16 0.10 -0.04 6.97 7.19 1i8lB1 GLN 27 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 1i8lB1 THR 28 H 0.14 0.51 -0.30 -0.55 8.28 8.09 1i8lB1 THR 28 HA 0.25 0.15 0.86 -0.75 4.39 4.91 1i8lB1 THR 28 HB 0.09 -0.01 -0.05 -0.04 4.32 4.31 1i8lB1 THR 28 HG23 0.08 -0.03 -0.25 -0.04 1.22 0.98 1i8lB1 ARG 29 H 0.04 0.22 0.14 -0.55 8.46 8.31 1i8lB1 ARG 29 HA -0.11 0.22 1.01 -0.75 4.34 4.70 1i8lB1 ARG 29 HB2 -0.53 0.07 -0.02 -0.04 1.90 1.38 1i8lB1 ARG 29 HB3 -0.54 -0.07 0.06 -0.04 1.80 1.21 1i8lB1 ARG 29 HG2 -0.46 -0.02 -0.09 -0.04 1.67 1.07 1i8lB1 ARG 29 HG3 -0.22 0.02 0.08 -0.04 1.67 1.51 1i8lB1 ARG 29 HD2 -0.17 0.00 -0.04 -0.04 3.22 2.97 1i8lB1 ARG 29 HD3 -0.35 0.05 -0.09 -0.04 3.22 2.79 1i8lB1 ILE 30 H -0.12 0.43 0.17 -0.55 8.25 8.18 1i8lB1 ILE 30 HA -0.23 0.45 1.23 -0.75 4.18 4.88 1i8lB1 ILE 30 HB 0.06 -0.11 0.13 -0.04 1.89 1.92 1i8lB1 ILE 30 HG12 0.04 0.03 -0.17 -0.04 1.49 1.35 1i8lB1 ILE 30 HG13 0.05 -0.06 -0.34 -0.04 1.21 0.82 1i8lB1 ILE 30 HG23 0.02 0.01 -0.18 -0.04 0.93 0.75 1i8lB1 ILE 30 HD13 0.27 -0.01 -0.10 -0.04 0.88 1.01 1i8lB1 TYR 31 H -0.22 0.64 0.37 -0.55 8.29 8.53 1i8lB1 TYR 31 HA -0.07 0.24 1.21 -0.75 4.56 5.18 1i8lB1 TYR 31 HB2 -0.15 -0.07 0.16 -0.04 3.06 2.95 1i8lB1 TYR 31 HB3 -0.14 0.04 -0.04 -0.04 2.98 2.80 1i8lB1 TYR 31 HD2 -0.08 0.04 -0.09 -0.04 7.15 6.98 1i8lB1 TYR 31 HE2 -0.07 -0.00 -0.12 -0.04 6.85 6.61 1i8lB1 TRP 32 H 0.16 0.68 0.36 -0.55 7.97 8.62 1i8lB1 TRP 32 HA -0.03 0.30 1.06 -0.75 4.62 5.20 1i8lB1 TRP 32 HB2 -0.16 -0.00 0.19 -0.04 3.23 3.22 1i8lB1 TRP 32 HB3 -0.09 -0.04 0.00 -0.04 3.23 3.06 1i8lB1 TRP 32 HD1 -0.34 -0.07 -0.20 -0.04 7.22 6.57 1i8lB1 TRP 32 HE1 0.14 0.40 -0.02 -0.04 10.20 10.68 1i8lB1 TRP 32 HE3 0.05 -0.02 -0.14 -0.04 7.59 7.44 1i8lB1 TRP 32 HZ2 0.08 0.05 -0.19 -0.04 7.44 7.33 1i8lB1 TRP 32 HZ3 0.01 -0.06 -0.23 -0.04 7.13 6.81 1i8lB1 TRP 32 HH2 0.01 0.11 -0.64 -0.04 7.19 6.63 1i8lB1 GLN 33 H 0.09 0.72 0.31 -0.55 8.47 9.05 1i8lB1 GLN 33 HA -0.11 -0.00 0.91 -0.75 4.36 4.40 1i8lB1 GLN 33 HB2 -0.14 0.13 -0.24 -0.04 2.15 1.86 1i8lB1 GLN 33 HB3 -0.21 -0.08 -0.16 -0.04 2.02 1.53 1i8lB1 GLN 33 HG2 -0.06 -0.02 -0.12 -0.04 2.40 2.15 1i8lB1 GLN 33 HG3 -0.07 0.04 0.04 -0.04 2.39 2.35 1i8lB1 GLN 33 HE21 -0.11 -0.04 -0.07 -0.04 6.97 6.71 1i8lB1 GLN 33 HE22 -0.09 0.04 -0.06 -0.04 7.69 7.54 1i8lB1 LYS 34 H -0.14 0.46 0.13 -0.55 8.42 8.31 1i8lB1 LYS 34 HA -0.34 0.18 0.85 -0.75 4.32 4.25 1i8lB1 LYS 34 HB2 -0.78 -0.04 -0.08 -0.04 1.87 0.94 1i8lB1 LYS 34 HB3 -0.23 -0.04 0.06 -0.04 1.79 1.54 1i8lB1 LYS 34 HG2 -0.35 -0.05 -0.24 -0.04 1.46 0.79 1i8lB1 LYS 34 HG3 -1.15 -0.05 -0.22 -0.04 1.46 -0.01 1i8lB1 LYS 34 HD2 -0.40 0.01 -0.11 -0.04 1.69 1.15 1i8lB1 LYS 34 HD3 -0.08 -0.09 -0.08 -0.04 1.68 1.39 1i8lB1 LYS 34 HE2 -0.13 -0.18 -0.00 -0.04 2.99 2.64 1i8lB1 LYS 34 HE3 -0.15 0.07 -0.27 -0.04 2.99 2.60 1i8lB1 GLU 35 H -0.15 0.74 0.34 -0.55 8.60 8.98 1i8lB1 GLU 35 HA -0.08 0.03 0.38 -0.75 4.29 3.87 1i8lB1 GLU 35 HB2 -0.10 0.13 -0.13 -0.04 2.09 1.94 1i8lB1 GLU 35 HB3 -0.07 -0.26 0.38 -0.04 1.99 1.99 1i8lB1 GLU 35 HG2 -0.05 0.01 0.07 -0.04 2.34 2.33 1i8lB1 GLU 35 HG3 -0.05 0.01 0.12 -0.04 2.34 2.37 1i8lB1 LYS 36 H -0.08 0.09 0.19 -0.55 8.42 8.07 1i8lB1 LYS 36 HA -0.11 0.29 0.94 -0.75 4.32 4.69 1i8lB1 LYS 36 HB2 -0.07 -0.04 0.06 -0.04 1.87 1.78 1i8lB1 LYS 36 HB3 -0.09 -0.02 0.15 -0.04 1.79 1.79 1i8lB1 LYS 36 HG2 -0.06 -0.04 -0.27 -0.04 1.46 1.04 1i8lB1 LYS 36 HG3 -0.06 -0.03 -0.04 -0.04 1.46 1.29 1i8lB1 LYS 36 HD2 -0.09 -0.05 -0.00 -0.04 1.69 1.51 1i8lB1 LYS 36 HD3 -0.09 0.18 0.03 -0.04 1.68 1.76 1i8lB1 LYS 36 HE2 -0.06 0.02 -0.10 -0.04 2.99 2.81 1i8lB1 LYS 36 HE3 -0.05 -0.04 -0.05 -0.04 2.99 2.80 1i8lB1 LYS 37 H -0.12 0.54 0.06 -0.55 8.42 8.35 1i8lB1 LYS 37 HA -0.16 0.07 0.67 -0.75 4.32 4.14 1i8lB1 MET 38 H -0.48 0.11 0.15 -0.55 8.47 7.71 1i8lB1 MET 38 HA -0.50 0.15 0.78 -0.75 4.52 4.19 1i8lB1 MET 38 HB2 -2.33 -0.04 0.13 -0.04 2.15 -0.13 1i8lB1 MET 38 HB3 -2.23 0.01 -0.09 -0.04 2.03 -0.32 1i8lB1 MET 38 HG2 -0.57 0.01 0.02 -0.04 2.63 2.05 1i8lB1 MET 38 HG3 -0.86 -0.00 -0.03 -0.04 2.56 1.62 1i8lB1 MET 38 HE3 -0.48 -0.00 -0.09 -0.04 2.10 1.49 1i8lB1 VAL 39 H -0.25 0.63 0.45 -0.55 8.24 8.52 1i8lB1 VAL 39 HA -0.35 0.08 0.72 -0.75 4.13 3.83 1i8lB1 VAL 39 HB -0.07 0.07 -0.05 -0.04 2.12 2.03 1i8lB1 VAL 39 HG13 -0.58 -0.01 -0.22 -0.04 0.97 0.12 1i8lB1 VAL 39 HG23 -0.41 -0.01 -0.15 -0.04 0.95 0.33 1i8lB1 LEU 40 H -0.02 0.48 0.34 -0.55 8.37 8.63 1i8lB1 LEU 40 HA 0.54 0.15 0.57 -0.75 4.35 4.85 1i8lB1 LEU 40 HB2 0.11 0.06 0.16 -0.04 1.64 1.93 1i8lB1 LEU 40 HB3 0.01 0.02 -0.30 -0.04 1.64 1.33 1i8lB1 LEU 40 HG -0.21 0.00 -0.36 -0.04 1.64 1.04 1i8lB1 LEU 40 HD13 -0.24 -0.01 -0.18 -0.04 0.93 0.46 1i8lB1 LEU 40 HD23 -0.10 -0.02 -0.08 -0.04 0.89 0.65 1i8lB1 THR 41 H 0.32 0.66 0.33 -0.55 8.28 9.04 1i8lB1 THR 41 HA 0.13 0.27 1.09 -0.75 4.39 5.12 1i8lB1 THR 41 HB 0.29 0.03 -0.02 -0.04 4.32 4.59 1i8lB1 THR 41 HG23 0.19 -0.03 -0.16 -0.04 1.22 1.18 1i8lB1 MET 42 H 0.04 0.44 0.17 -0.55 8.47 8.58 1i8lB1 MET 42 HA 0.13 0.28 0.66 -0.75 4.52 4.84 1i8lB1 MET 42 HB2 0.28 -0.02 -0.03 -0.04 2.15 2.33 1i8lB1 MET 42 HB3 0.15 -0.05 0.18 -0.04 2.03 2.27 1i8lB1 MET 42 HG2 0.39 -0.05 -0.05 -0.04 2.63 2.88 1i8lB1 MET 42 HG3 0.17 -0.04 -0.06 -0.04 2.56 2.59 1i8lB1 MET 42 HE3 0.35 -0.03 -0.09 -0.04 2.10 2.30 1i8lB1 MET 43 H 0.10 0.58 -0.04 -0.55 8.47 8.56 1i8lB1 MET 43 HA 0.03 -0.00 0.69 -0.75 4.52 4.48 1i8lB1 MET 43 HB2 0.08 0.03 0.16 -0.04 2.15 2.38 1i8lB1 MET 43 HB3 0.07 -0.01 0.02 -0.04 2.03 2.07 1i8lB1 MET 43 HG2 0.15 0.00 -0.20 -0.04 2.63 2.54 1i8lB1 MET 43 HG3 0.13 -0.00 -0.05 -0.04 2.56 2.60 1i8lB1 MET 43 HE3 0.13 -0.00 -0.05 -0.04 2.10 2.14 1i8lB1 SER 44 H 0.06 0.48 0.40 -0.55 8.46 8.85 1i8lB1 SER 44 HA 0.10 0.27 0.52 -0.75 4.49 4.63 1i8lB1 SER 44 HB2 0.09 -0.06 -0.07 -0.04 3.95 3.87 1i8lB1 SER 44 HB3 0.08 0.06 0.37 -0.04 3.93 4.39 1i8lB1 GLY 45 H 0.08 0.15 -0.27 -0.55 8.43 7.85 1i8lB1 GLY 45 HA2 0.06 -0.10 0.21 -0.51 4.01 3.67 1i8lB1 GLY 45 HA3 0.05 0.14 0.60 -0.51 4.01 4.29 1i8lB1 ASP 46 H 0.06 0.58 -0.40 -0.55 8.40 8.09 1i8lB1 ASP 46 HA 0.06 -0.04 0.52 -0.75 4.63 4.42 1i8lB1 ASP 46 HB2 0.05 0.08 0.13 -0.04 2.71 2.94 1i8lB1 ASP 46 HB3 0.04 0.01 0.08 -0.04 2.70 2.79 1i8lB1 MET 47 H 0.06 0.06 0.23 -0.55 8.47 8.28 1i8lB1 MET 47 HA 0.12 0.15 0.68 -0.75 4.52 4.71 1i8lB1 MET 47 HB2 0.11 0.04 0.12 -0.04 2.15 2.37 1i8lB1 MET 47 HB3 0.07 -0.01 0.09 -0.04 2.03 2.14 1i8lB1 MET 47 HG2 0.11 0.01 0.01 -0.04 2.63 2.72 1i8lB1 MET 47 HG3 0.09 -0.07 -0.01 -0.04 2.56 2.54 1i8lB1 MET 47 HE3 0.06 -0.01 -0.14 -0.04 2.10 1.97 1i8lB1 ASN 48 H 0.09 0.09 0.07 -0.55 8.53 8.24 1i8lB1 ASN 48 HA -0.02 0.02 0.48 -0.75 4.76 4.49 1i8lB1 ASN 48 HB2 0.04 0.23 -0.30 -0.04 2.88 2.81 1i8lB1 ASN 48 HB3 0.16 -0.13 0.12 -0.04 2.79 2.90 1i8lB1 ASN 48 HD21 -0.21 -0.04 0.02 -0.04 7.03 6.76 1i8lB1 ASN 48 HD22 -0.06 0.10 0.07 -0.04 7.74 7.81 1i8lB1 ILE 49 H -0.01 0.22 0.17 -0.55 8.25 8.08 1i8lB1 ILE 49 HA 0.25 0.18 1.10 -0.75 4.18 4.96 1i8lB1 ILE 49 HB 0.07 0.01 0.07 -0.04 1.89 2.00 1i8lB1 ILE 49 HG12 0.08 -0.04 -0.17 -0.04 1.49 1.31 1i8lB1 ILE 49 HG13 0.06 -0.10 0.00 -0.04 1.21 1.13 1i8lB1 ILE 49 HG23 0.15 0.05 -0.12 -0.04 0.93 0.97 1i8lB1 ILE 49 HD13 0.07 0.04 -0.01 -0.04 0.88 0.94 1i8lB1 TRP 50 H 0.60 0.64 0.23 -0.55 7.97 8.90 1i8lB1 TRP 50 HA 0.06 0.13 0.59 -0.75 4.62 4.64 1i8lB1 TRP 50 HB2 0.12 0.22 0.16 -0.04 3.23 3.69 1i8lB1 TRP 50 HB3 0.15 -0.14 0.07 -0.04 3.23 3.27 1i8lB1 TRP 50 HD1 0.05 -0.05 0.07 -0.04 7.22 7.25 1i8lB1 TRP 50 HE1 0.01 -0.02 0.02 -0.04 10.20 10.17 1i8lB1 TRP 50 HE3 0.02 0.04 -0.37 -0.04 7.59 7.23 1i8lB1 TRP 50 HZ2 -0.01 0.00 -0.04 -0.04 7.44 7.34 1i8lB1 TRP 50 HZ3 0.02 -0.01 -0.13 -0.04 7.13 6.97 1i8lB1 TRP 50 HH2 -0.00 0.01 -0.09 -0.04 7.19 7.07 1i8lB1 PRO 51 HA 0.03 0.07 0.44 -0.51 4.44 4.46 1i8lB1 PRO 51 HB2 0.08 -0.02 0.13 -0.04 2.28 2.44 1i8lB1 PRO 51 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 1i8lB1 PRO 51 HG2 -0.02 0.05 0.12 -0.04 2.03 2.15 1i8lB1 PRO 51 HG3 -0.07 0.07 0.16 -0.04 2.03 2.15 1i8lB1 PRO 51 HD2 0.13 0.12 0.23 -0.04 3.68 4.12 1i8lB1 PRO 51 HD3 -0.31 0.21 0.30 -0.04 3.65 3.81 1i8lB1 GLU 52 H 0.15 0.13 -0.14 -0.55 8.60 8.20 1i8lB1 GLU 52 HA -0.10 0.08 0.39 -0.75 4.29 3.90 1i8lB1 GLU 52 HB2 -0.07 0.01 0.03 -0.04 2.09 2.02 1i8lB1 GLU 52 HB3 -0.49 0.05 0.02 -0.04 1.99 1.53 1i8lB1 GLU 52 HG2 -0.07 0.03 0.04 -0.04 2.34 2.30 1i8lB1 GLU 52 HG3 0.03 -0.06 0.04 -0.04 2.34 2.30 1i8lB1 TYR 53 H 0.24 0.51 -0.28 -0.55 8.29 8.22 1i8lB1 TYR 53 HA 0.03 0.20 0.93 -0.75 4.56 4.97 1i8lB1 TYR 53 HB2 0.10 0.12 0.03 -0.04 3.06 3.27 1i8lB1 TYR 53 HB3 0.03 -0.08 -0.03 -0.04 2.98 2.87 1i8lB1 TYR 53 HD2 0.09 0.02 -0.06 -0.04 7.15 7.17 1i8lB1 TYR 53 HE2 0.10 0.02 -0.12 -0.04 6.85 6.82 1i8lB1 LYS 54 H 0.16 0.38 0.01 -0.55 8.42 8.41 1i8lB1 LYS 54 HA 0.08 -0.02 0.21 -0.75 4.32 3.84 1i8lB1 LYS 54 HB2 0.04 0.05 0.11 -0.04 1.87 2.03 1i8lB1 LYS 54 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 1i8lB1 LYS 54 HG2 -0.00 -0.03 -0.01 -0.04 1.46 1.37 1i8lB1 LYS 54 HG3 0.01 -0.01 -0.08 -0.04 1.46 1.34 1i8lB1 LYS 54 HD2 0.00 0.03 -0.07 -0.04 1.69 1.62 1i8lB1 LYS 54 HD3 -0.02 -0.07 -0.10 -0.04 1.68 1.44 1i8lB1 LYS 54 HE2 -0.05 -0.03 0.02 -0.04 2.99 2.89 1i8lB1 LYS 54 HE3 -0.03 -0.04 0.03 -0.04 2.99 2.90 1i8lB1 ASN 55 H 0.03 0.09 -0.30 -0.55 8.53 7.80 1i8lB1 ASN 55 HA 0.03 0.22 1.08 -0.75 4.76 5.34 1i8lB1 ASN 55 HB2 0.00 -0.02 0.03 -0.04 2.88 2.85 1i8lB1 ASN 55 HB3 0.00 0.01 0.05 -0.04 2.79 2.82 1i8lB1 ASN 55 HD21 -0.00 -0.03 0.00 -0.04 7.03 6.97 1i8lB1 ASN 55 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 1i8lB1 ARG 56 H 0.05 0.66 0.16 -0.55 8.46 8.78 1i8lB1 ARG 56 HA 0.01 0.17 1.02 -0.75 4.34 4.79 1i8lB1 ARG 56 HB2 0.02 -0.01 0.18 -0.04 1.90 2.04 1i8lB1 ARG 56 HB3 -0.00 0.13 0.21 -0.04 1.80 2.09 1i8lB1 ARG 56 HG2 -0.02 -0.02 -0.08 -0.04 1.67 1.51 1i8lB1 ARG 56 HG3 0.00 -0.24 -0.07 -0.04 1.67 1.32 1i8lB1 ARG 56 HD2 -0.07 -0.00 0.03 -0.04 3.22 3.14 1i8lB1 ARG 56 HD3 -0.04 0.00 0.14 -0.04 3.22 3.28 1i8lB1 THR 57 H 0.05 0.25 -0.05 -0.55 8.28 7.99 1i8lB1 THR 57 HA 0.00 0.48 1.24 -0.75 4.39 5.36 1i8lB1 THR 57 HB -0.03 -0.09 -0.17 -0.04 4.32 3.98 1i8lB1 THR 57 HG23 0.09 -0.01 -0.25 -0.04 1.22 1.01 1i8lB1 ILE 58 H -0.02 0.49 0.29 -0.55 8.25 8.46 1i8lB1 ILE 58 HA 0.04 0.18 0.89 -0.75 4.18 4.54 1i8lB1 ILE 58 HB -0.01 -0.04 0.09 -0.04 1.89 1.89 1i8lB1 ILE 58 HG12 0.01 0.06 -0.12 -0.04 1.49 1.40 1i8lB1 ILE 58 HG13 0.00 0.01 -0.43 -0.04 1.21 0.76 1i8lB1 ILE 58 HG23 0.00 -0.02 -0.24 -0.04 0.93 0.63 1i8lB1 ILE 58 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.73 1i8lB1 PHE 59 H 0.17 0.20 0.03 -0.55 8.34 8.20 1i8lB1 PHE 59 HA -0.09 0.24 0.64 -0.75 4.62 4.65 1i8lB1 PHE 59 HB2 -0.00 0.02 -0.03 -0.04 3.15 3.10 1i8lB1 PHE 59 HB3 0.02 -0.03 0.16 -0.04 3.06 3.17 1i8lB1 PHE 59 HD2 0.03 0.13 -0.15 -0.04 7.28 7.25 1i8lB1 PHE 59 HE2 0.22 0.14 -0.15 -0.04 7.38 7.55 1i8lB1 PHE 59 HZ 0.16 -0.01 -0.09 -0.04 7.32 7.34 1i8lB1 ASP 60 H 0.03 0.48 0.06 -0.55 8.40 8.42 1i8lB1 ASP 60 HA -0.12 0.03 0.40 -0.75 4.63 4.19 1i8lB1 ASP 60 HB2 -0.04 0.04 -0.04 -0.04 2.71 2.63 1i8lB1 ASP 60 HB3 -0.03 0.07 0.07 -0.04 2.70 2.76 1i8lB1 ILE 61 H -0.54 0.57 0.07 -0.55 8.25 7.81 1i8lB1 ILE 61 HA -0.59 0.04 0.19 -0.75 4.18 3.07 1i8lB1 ILE 61 HB -0.27 -0.06 0.11 -0.04 1.89 1.63 1i8lB1 ILE 61 HG12 -1.55 -0.01 -0.03 -0.04 1.49 -0.13 1i8lB1 ILE 61 HG13 -0.86 0.24 0.10 -0.04 1.21 0.65 1i8lB1 ILE 61 HG23 -0.15 -0.00 -0.18 -0.04 0.93 0.55 1i8lB1 ILE 61 HD13 -0.10 -0.00 -0.00 -0.04 0.88 0.73 1i8lB1 THR 62 H -0.14 0.12 -0.16 -0.55 8.28 7.56 1i8lB1 THR 62 HA -0.07 0.06 0.34 -0.75 4.39 3.96 1i8lB1 THR 62 HB -0.05 0.02 0.09 -0.04 4.32 4.34 1i8lB1 THR 62 HG23 -0.06 -0.00 0.04 -0.04 1.22 1.15 1i8lB1 ASN 63 H -0.07 0.54 -0.71 -0.55 8.53 7.74 1i8lB1 ASN 63 HA -0.02 0.17 0.95 -0.75 4.76 5.10 1i8lB1 ASN 63 HB2 -0.03 -0.02 -0.16 -0.04 2.88 2.63 1i8lB1 ASN 63 HB3 -0.02 0.05 0.11 -0.04 2.79 2.89 1i8lB1 ASN 63 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.93 1i8lB1 ASN 63 HD22 -0.01 -0.01 -0.07 -0.04 7.74 7.61 1i8lB1 ASN 64 H -0.01 0.19 -0.08 -0.55 8.53 8.08 1i8lB1 ASN 64 HA 0.01 0.08 0.03 -0.75 4.76 4.13 1i8lB1 ASN 64 HB2 0.06 0.17 -0.35 -0.04 2.88 2.71 1i8lB1 ASN 64 HB3 0.10 -0.34 0.28 -0.04 2.79 2.79 1i8lB1 ASN 64 HD21 0.02 0.09 -0.07 -0.04 7.03 7.03 1i8lB1 ASN 64 HD22 0.04 0.02 -0.06 -0.04 7.74 7.69 1i8lB1 LEU 65 H 0.04 0.24 -0.27 -0.55 8.37 7.83 1i8lB1 LEU 65 HA 0.15 -0.02 0.14 -0.75 4.35 3.87 1i8lB1 LEU 65 HB2 0.32 0.10 -0.14 -0.04 1.64 1.88 1i8lB1 LEU 65 HB3 0.56 -0.05 0.06 -0.04 1.64 2.17 1i8lB1 LEU 65 HG 0.07 0.09 -0.01 -0.04 1.64 1.75 1i8lB1 LEU 65 HD13 0.14 -0.01 -0.22 -0.04 0.93 0.79 1i8lB1 LEU 65 HD23 0.11 0.01 0.03 -0.04 0.89 0.99 1i8lB1 SER 66 H 0.15 0.38 -0.57 -0.55 8.46 7.87 1i8lB1 SER 66 HA 0.31 0.23 0.46 -0.75 4.49 4.73 1i8lB1 SER 66 HB2 0.02 -0.09 -0.11 -0.04 3.95 3.73 1i8lB1 SER 66 HB3 -0.00 -0.06 -0.26 -0.04 3.93 3.56 1i8lB1 ILE 67 H -0.50 0.45 0.24 -0.55 8.25 7.88 1i8lB1 ILE 67 HA -0.21 0.19 0.97 -0.75 4.18 4.39 1i8lB1 ILE 67 HB -0.52 0.00 -0.11 -0.04 1.89 1.22 1i8lB1 ILE 67 HG12 -1.57 0.12 0.12 -0.04 1.49 0.12 1i8lB1 ILE 67 HG13 -0.66 -0.08 -0.04 -0.04 1.21 0.39 1i8lB1 ILE 67 HG23 -1.43 0.01 -0.18 -0.04 0.93 -0.70 1i8lB1 ILE 67 HD13 -0.91 0.00 -0.12 -0.04 0.88 -0.20 1i8lB1 VAL 68 H -0.11 0.49 0.23 -0.55 8.24 8.30 1i8lB1 VAL 68 HA -0.12 0.31 1.14 -0.75 4.13 4.71 1i8lB1 VAL 68 HB -0.04 -0.06 0.18 -0.04 2.12 2.16 1i8lB1 VAL 68 HG13 -0.04 0.00 -0.22 -0.04 0.97 0.67 1i8lB1 VAL 68 HG23 -0.05 -0.01 -0.20 -0.04 0.95 0.65 1i8lB1 ILE 69 H -0.10 0.73 0.28 -0.55 8.25 8.61 1i8lB1 ILE 69 HA -0.02 0.33 1.00 -0.75 4.18 4.73 1i8lB1 ILE 69 HB -0.06 -0.10 0.10 -0.04 1.89 1.79 1i8lB1 ILE 69 HG12 0.01 0.04 -0.17 -0.04 1.49 1.33 1i8lB1 ILE 69 HG13 -0.16 -0.08 -0.22 -0.04 1.21 0.71 1i8lB1 ILE 69 HG23 0.02 0.00 -0.32 -0.04 0.93 0.59 1i8lB1 ILE 69 HD13 -0.04 -0.01 -0.13 -0.04 0.88 0.66 1i8lB1 LEU 70 H -0.01 0.78 0.32 -0.55 8.37 8.92 1i8lB1 LEU 70 HA -0.02 -0.03 0.60 -0.75 4.35 4.15 1i8lB1 LEU 70 HB2 -0.01 0.06 0.09 -0.04 1.64 1.74 1i8lB1 LEU 70 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.58 1i8lB1 LEU 70 HG -0.01 0.10 -0.09 -0.04 1.64 1.59 1i8lB1 LEU 70 HD13 -0.00 -0.00 -0.09 -0.04 0.93 0.79 1i8lB1 LEU 70 HD23 -0.02 -0.03 -0.13 -0.04 0.89 0.68 1i8lB1 ALA 71 H -0.02 0.19 -0.00 -0.55 8.40 8.02 1i8lB1 ALA 71 HA -0.02 0.01 0.33 -0.75 4.34 3.90 1i8lB1 ALA 71 HB3 -0.02 0.07 0.10 -0.04 1.41 1.52 1i8lB1 LEU 72 H -0.02 0.27 -0.01 -0.55 8.37 8.07 1i8lB1 LEU 72 HA -0.02 0.08 0.40 -0.75 4.35 4.06 1i8lB1 LEU 72 HB2 -0.02 0.10 0.05 -0.04 1.64 1.73 1i8lB1 LEU 72 HB3 -0.02 -0.04 -0.19 -0.04 1.64 1.35 1i8lB1 LEU 72 HG -0.02 0.04 -0.17 -0.04 1.64 1.44 1i8lB1 LEU 72 HD13 -0.01 0.01 -0.30 -0.04 0.93 0.59 1i8lB1 LEU 72 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.69 1i8lB1 ARG 73 H -0.04 0.16 0.18 -0.55 8.46 8.21 1i8lB1 ARG 73 HA -0.09 0.27 0.82 -0.75 4.34 4.59 1i8lB1 ARG 73 HB2 -0.08 -0.10 0.07 -0.04 1.90 1.75 1i8lB1 ARG 73 HB3 -0.11 -0.01 0.05 -0.04 1.80 1.69 1i8lB1 ARG 73 HG2 -0.07 0.06 -0.01 -0.04 1.67 1.62 1i8lB1 ARG 73 HG3 -0.06 0.11 -0.05 -0.04 1.67 1.63 1i8lB1 ARG 73 HD2 -0.10 -0.07 0.02 -0.04 3.22 3.03 1i8lB1 ARG 73 HD3 -0.08 0.04 0.02 -0.04 3.22 3.15 1i8lB1 PRO 74 HA -0.16 0.04 0.37 -0.51 4.44 4.19 1i8lB1 PRO 74 HB2 -0.92 0.03 -0.05 -0.04 2.28 1.30 1i8lB1 PRO 74 HB3 -0.44 0.04 -0.02 -0.04 2.02 1.56 1i8lB1 PRO 74 HG2 -0.65 -0.03 0.08 -0.04 2.03 1.40 1i8lB1 PRO 74 HG3 -0.74 0.10 -0.04 -0.04 2.03 1.31 1i8lB1 PRO 74 HD2 -0.18 0.32 0.26 -0.04 3.68 4.03 1i8lB1 PRO 74 HD3 -0.17 0.12 0.10 -0.04 3.65 3.66 1i8lB1 SER 75 H -0.21 0.15 -0.20 -0.55 8.46 7.65 1i8lB1 SER 75 HA -0.09 0.05 0.28 -0.75 4.49 3.98 1i8lB1 SER 75 HB2 -0.05 0.02 0.02 -0.04 3.95 3.91 1i8lB1 SER 75 HB3 -0.08 -0.01 0.07 -0.04 3.93 3.86 1i8lB1 ASP 76 H -0.05 0.29 -0.74 -0.55 8.40 7.36 1i8lB1 ASP 76 HA 0.13 -0.01 0.29 -0.75 4.63 4.29 1i8lB1 ASP 76 HB2 0.02 0.32 0.07 -0.04 2.71 3.08 1i8lB1 ASP 76 HB3 0.12 -0.08 -0.12 -0.04 2.70 2.58 1i8lB1 GLU 77 H 0.02 0.47 -0.19 -0.55 8.60 8.35 1i8lB1 GLU 77 HA 0.13 -0.06 0.20 -0.75 4.29 3.81 1i8lB1 GLU 77 HB2 0.06 0.10 0.29 -0.04 2.09 2.50 1i8lB1 GLU 77 HB3 0.03 -0.24 0.16 -0.04 1.99 1.90 1i8lB1 GLU 77 HG2 0.02 -0.08 0.04 -0.04 2.34 2.27 1i8lB1 GLU 77 HG3 0.00 0.17 0.02 -0.04 2.34 2.48 1i8lB1 GLY 78 H 0.13 0.71 0.49 -0.55 8.43 9.21 1i8lB1 GLY 78 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 1i8lB1 GLY 78 HA3 -0.04 0.18 0.81 -0.51 4.01 4.45 1i8lB1 THR 79 H -0.09 0.16 0.19 -0.55 8.28 7.99 1i8lB1 THR 79 HA 0.13 0.29 1.38 -0.75 4.39 5.44 1i8lB1 THR 79 HB -0.01 -0.08 0.20 -0.04 4.32 4.39 1i8lB1 THR 79 HG23 0.02 0.01 -0.11 -0.04 1.22 1.11 1i8lB1 TYR 80 H 0.37 0.72 0.42 -0.55 8.29 9.25 1i8lB1 TYR 80 HA 0.08 0.20 1.07 -0.75 4.56 5.15 1i8lB1 TYR 80 HB2 0.23 -0.04 0.06 -0.04 3.06 3.26 1i8lB1 TYR 80 HB3 0.37 -0.01 -0.02 -0.04 2.98 3.28 1i8lB1 TYR 80 HD2 0.07 -0.00 -0.19 -0.04 7.15 6.98 1i8lB1 TYR 80 HE2 -0.02 0.03 -0.15 -0.04 6.85 6.67 1i8lB1 GLU 81 H 0.15 0.71 0.46 -0.55 8.60 9.38 1i8lB1 GLU 81 HA -0.05 0.24 1.00 -0.75 4.29 4.73 1i8lB1 GLU 81 HB2 -0.09 0.04 0.14 -0.04 2.09 2.13 1i8lB1 GLU 81 HB3 -0.03 -0.01 -0.08 -0.04 1.99 1.83 1i8lB1 GLU 81 HG2 -0.05 0.14 0.13 -0.04 2.34 2.53 1i8lB1 GLU 81 HG3 -0.09 -0.07 -0.08 -0.04 2.34 2.06 1i8lB1 CYS 82 H -0.36 0.54 0.33 -0.55 8.50 8.46 1i8lB1 CYS 82 HA -0.85 0.38 1.09 -0.75 4.58 4.44 1i8lB1 CYS 82 HB2 -2.76 -0.01 -0.02 -0.04 2.97 0.13 1i8lB1 CYS 82 HB3 -0.68 -0.02 0.18 -0.04 2.97 2.40 1i8lB1 VAL 83 H -0.26 0.58 0.39 -0.55 8.24 8.40 1i8lB1 VAL 83 HA -0.15 0.32 1.19 -0.75 4.13 4.73 1i8lB1 VAL 83 HB 0.06 -0.09 0.13 -0.04 2.12 2.19 1i8lB1 VAL 83 HG13 -0.04 -0.00 -0.10 -0.04 0.97 0.79 1i8lB1 VAL 83 HG23 -0.04 0.02 -0.09 -0.04 0.95 0.80 1i8lB1 VAL 84 H -0.09 0.77 0.40 -0.55 8.24 8.78 1i8lB1 VAL 84 HA -0.09 0.27 1.01 -0.75 4.13 4.57 1i8lB1 VAL 84 HB 0.04 -0.10 0.15 -0.04 2.12 2.17 1i8lB1 VAL 84 HG13 0.13 -0.02 -0.19 -0.04 0.97 0.86 1i8lB1 VAL 84 HG23 0.08 0.03 -0.26 -0.04 0.95 0.76 1i8lB1 LEU 85 H -0.11 0.83 0.33 -0.55 8.37 8.87 1i8lB1 LEU 85 HA 0.03 0.17 1.09 -0.75 4.35 4.88 1i8lB1 LEU 85 HB2 -0.21 -0.03 0.15 -0.04 1.64 1.51 1i8lB1 LEU 85 HB3 0.05 -0.02 -0.18 -0.04 1.64 1.45 1i8lB1 LEU 85 HG -0.28 0.05 -0.31 -0.04 1.64 1.06 1i8lB1 LEU 85 HD13 -0.09 0.00 -0.14 -0.04 0.93 0.66 1i8lB1 LEU 85 HD23 -0.02 0.03 -0.23 -0.04 0.89 0.62 1i8lB1 LYS 86 H 0.10 0.29 0.16 -0.55 8.42 8.41 1i8lB1 LYS 86 HA 0.20 0.14 0.78 -0.75 4.32 4.69 1i8lB1 TYR 87 H 0.09 0.58 0.29 -0.55 8.29 8.70 1i8lB1 TYR 87 HA -0.39 0.02 0.42 -0.75 4.56 3.86 1i8lB1 TYR 87 HB2 -1.89 -0.01 -0.00 -0.04 3.06 1.12 1i8lB1 TYR 87 HB3 -0.44 0.04 0.18 -0.04 2.98 2.73 1i8lB1 TYR 87 HD2 -0.95 -0.06 -0.43 -0.04 7.15 5.68 1i8lB1 TYR 87 HE2 -0.12 0.09 -0.19 -0.04 6.85 6.59 1i8lB1 GLU 88 H -0.29 0.49 0.18 -0.55 8.60 8.43 1i8lB1 GLU 88 HA 0.03 0.14 0.92 -0.75 4.29 4.63 1i8lB1 GLU 88 HB2 -0.07 0.04 0.09 -0.04 2.09 2.11 1i8lB1 GLU 88 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.89 1i8lB1 GLU 88 HG2 0.00 -0.02 -0.07 -0.04 2.34 2.21 1i8lB1 GLU 88 HG3 -0.00 -0.01 -0.51 -0.04 2.34 1.77 1i8lB1 LYS 89 H 0.04 0.13 0.08 -0.55 8.42 8.12 1i8lB1 LYS 89 HA 0.05 0.03 0.36 -0.75 4.32 4.01 1i8lB1 ASP 90 H -0.09 0.07 0.25 -0.55 8.40 8.08 1i8lB1 ASP 90 HA -0.03 0.05 0.50 -0.75 4.63 4.40 1i8lB1 ASP 90 HB2 -0.08 0.02 -0.04 -0.04 2.71 2.57 1i8lB1 ASP 90 HB3 -0.04 -0.03 0.11 -0.04 2.70 2.70 1i8lB1 ALA 91 H -0.45 0.52 0.12 -0.55 8.40 8.04 1i8lB1 ALA 91 HA -1.29 0.05 0.23 -0.75 4.34 2.58 1i8lB1 ALA 91 HB3 -0.10 0.03 0.05 -0.04 1.41 1.35 1i8lB1 PHE 92 H 0.03 0.10 0.08 -0.55 8.34 7.99 1i8lB1 PHE 92 HA -0.13 0.10 0.34 -0.75 4.62 4.17 1i8lB1 PHE 92 HB2 -0.01 -0.03 0.00 -0.04 3.15 3.08 1i8lB1 PHE 92 HB3 -0.01 -0.01 -0.25 -0.04 3.06 2.76 1i8lB1 PHE 92 HD2 0.09 0.10 -0.18 -0.04 7.28 7.25 1i8lB1 PHE 92 HE2 0.15 -0.01 -0.20 -0.04 7.38 7.28 1i8lB1 PHE 92 HZ 0.09 0.04 -0.10 -0.04 7.32 7.31 1i8lB1 LYS 93 H 0.11 0.58 0.12 -0.55 8.42 8.67 1i8lB1 LYS 93 HA 0.02 0.08 0.81 -0.75 4.32 4.48 1i8lB1 LYS 93 HB2 -0.00 0.02 0.10 -0.04 1.87 1.94 1i8lB1 LYS 93 HB3 -0.01 0.01 0.04 -0.04 1.79 1.79 1i8lB1 LYS 93 HG2 -0.04 0.02 -0.13 -0.04 1.46 1.27 1i8lB1 LYS 93 HG3 -0.09 0.11 -0.39 -0.04 1.46 1.06 1i8lB1 LYS 93 HD2 -0.05 -0.04 0.01 -0.04 1.69 1.58 1i8lB1 LYS 93 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.57 1i8lB1 LYS 93 HE2 -0.07 -0.03 -0.02 -0.04 2.99 2.82 1i8lB1 LYS 93 HE3 -0.14 0.23 0.09 -0.04 2.99 3.13 1i8lB1 ARG 94 H 0.01 0.12 0.12 -0.55 8.46 8.15 1i8lB1 ARG 94 HA -0.01 0.07 0.54 -0.75 4.34 4.19 1i8lB1 ARG 94 HB2 -0.02 -0.01 0.12 -0.04 1.90 1.94 1i8lB1 ARG 94 HB3 -0.03 -0.00 0.11 -0.04 1.80 1.83 1i8lB1 ARG 94 HG2 -0.07 -0.05 -0.26 -0.04 1.67 1.24 1i8lB1 ARG 94 HG3 -0.06 0.05 0.04 -0.04 1.67 1.66 1i8lB1 ARG 94 HD2 -0.11 0.01 -0.17 -0.04 3.22 2.91 1i8lB1 ARG 94 HD3 -0.06 -0.01 -0.04 -0.04 3.22 3.07 1i8lB1 GLU 95 H -0.00 0.83 0.62 -0.55 8.60 9.50 1i8lB1 GLU 95 HA 0.00 0.17 0.90 -0.75 4.29 4.61 1i8lB1 GLU 95 HB2 0.06 -0.19 0.13 -0.04 2.09 2.05 1i8lB1 GLU 95 HB3 0.08 -0.02 -0.04 -0.04 1.99 1.97 1i8lB1 GLU 95 HG2 0.06 0.04 0.16 -0.04 2.34 2.55 1i8lB1 GLU 95 HG3 0.07 -0.00 0.05 -0.04 2.34 2.42 1i8lB1 HIS 96 H -0.05 0.29 0.34 -0.55 8.41 8.45 1i8lB1 HIS 96 HA -0.22 0.11 0.43 -0.75 4.63 4.20 1i8lB1 HIS 96 HB2 -0.99 0.14 -0.14 -0.04 3.26 2.23 1i8lB1 HIS 96 HB3 -0.34 -0.11 -0.08 -0.04 3.20 2.63 1i8lB1 HIS 96 HD2 -0.13 -0.05 -0.27 -0.04 6.97 6.48 1i8lB1 HIS 96 HE1 -0.06 -0.04 0.07 -0.04 7.75 7.67 1i8lB1 LEU 97 H -0.84 0.31 0.19 -0.55 8.37 7.49 1i8lB1 LEU 97 HA -0.25 0.33 0.98 -0.75 4.35 4.66 1i8lB1 LEU 97 HB2 -0.17 -0.04 -0.07 -0.04 1.64 1.32 1i8lB1 LEU 97 HB3 -0.23 -0.02 0.09 -0.04 1.64 1.44 1i8lB1 LEU 97 HG -0.15 0.00 -0.19 -0.04 1.64 1.27 1i8lB1 LEU 97 HD13 -0.14 -0.00 0.02 -0.04 0.93 0.76 1i8lB1 LEU 97 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.70 1i8lB1 ALA 98 H -0.22 0.45 0.35 -0.55 8.40 8.43 1i8lB1 ALA 98 HA -0.14 0.15 0.84 -0.75 4.34 4.43 1i8lB1 ALA 98 HB3 0.03 0.02 -0.02 -0.04 1.41 1.40 1i8lB1 GLU 99 H -0.04 0.24 0.21 -0.55 8.60 8.47 1i8lB1 GLU 99 HA 0.01 0.31 1.24 -0.75 4.29 5.09 1i8lB1 GLU 99 HB2 -0.04 -0.07 0.01 -0.04 2.09 1.95 1i8lB1 GLU 99 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.97 1i8lB1 GLU 99 HG2 0.02 0.12 0.01 -0.04 2.34 2.44 1i8lB1 GLU 99 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 1i8lB1 VAL 100 H 0.15 0.81 0.36 -0.55 8.24 9.01 1i8lB1 VAL 100 HA 0.03 0.23 1.16 -0.75 4.13 4.80 1i8lB1 VAL 100 HB 0.22 -0.07 -0.01 -0.04 2.12 2.22 1i8lB1 VAL 100 HG13 0.06 -0.01 -0.09 -0.04 0.97 0.89 1i8lB1 VAL 100 HG23 0.19 -0.02 -0.21 -0.04 0.95 0.87 1i8lB1 THR 101 H 0.06 0.59 0.44 -0.55 8.28 8.83 1i8lB1 THR 101 HA 0.17 0.26 1.27 -0.75 4.39 5.33 1i8lB1 THR 101 HB 0.16 0.03 0.08 -0.04 4.32 4.55 1i8lB1 THR 101 HG23 0.15 0.00 -0.06 -0.04 1.22 1.27 1i8lB1 LEU 102 H 0.23 0.74 0.39 -0.55 8.37 9.19 1i8lB1 LEU 102 HA 0.09 0.28 1.09 -0.75 4.35 5.05 1i8lB1 LEU 102 HB2 0.03 -0.05 -0.11 -0.04 1.64 1.47 1i8lB1 LEU 102 HB3 0.32 0.07 0.05 -0.04 1.64 2.04 1i8lB1 LEU 102 HG 0.07 -0.05 -0.48 -0.04 1.64 1.14 1i8lB1 LEU 102 HD13 -0.00 0.01 -0.16 -0.04 0.93 0.74 1i8lB1 LEU 102 HD23 0.01 0.05 -0.30 -0.04 0.89 0.60 1i8lB1 SER 103 H 0.06 0.58 0.30 -0.55 8.46 8.85 1i8lB1 SER 103 HA 0.06 0.09 0.93 -0.75 4.49 4.81 1i8lB1 SER 103 HB2 0.04 0.02 -0.00 -0.04 3.95 3.97 1i8lB1 SER 103 HB3 0.06 0.01 -0.04 -0.04 3.93 3.92 1i8lB1 VAL 104 H 0.03 0.16 0.13 -0.55 8.24 8.01 1i8lB1 VAL 104 HA 0.01 0.36 0.82 -0.75 4.13 4.56 1i8lB1 VAL 104 HB -0.03 -0.04 -0.03 -0.04 2.12 1.98 1i8lB1 VAL 104 HG13 -0.02 0.03 -0.31 -0.04 0.97 0.63 1i8lB1 VAL 104 HG23 0.00 0.03 -0.17 -0.04 0.95 0.78 1i8lB1 LYS 105 H 0.01 0.50 0.31 -0.55 8.42 8.70 1i8lB1 LYS 105 HA 0.05 0.15 0.84 -0.75 4.32 4.60 1i8lB1 LYS 105 HB2 0.02 0.05 -0.11 -0.04 1.87 1.80 1i8lB1 LYS 105 HB3 0.02 -0.06 0.01 -0.04 1.79 1.72 1i8lB1 LYS 105 HG2 0.03 0.01 -0.03 -0.04 1.46 1.43 1i8lB1 LYS 105 HG3 0.05 -0.09 0.05 -0.04 1.46 1.43 1i8lB1 LYS 105 HD2 0.04 0.10 -0.01 -0.04 1.69 1.78 1i8lB1 LYS 105 HD3 0.03 0.01 -0.14 -0.04 1.68 1.54 1i8lB1 LYS 105 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.95 1i8lB1 LYS 105 HE3 0.04 -0.02 0.00 -0.04 2.99 2.97 1i8lB1 ALA 106 H 0.08 0.19 0.07 -0.55 8.40 8.19 1i8lB1 ALA 106 HA -0.01 0.16 0.70 -0.75 4.34 4.43 1i8lB1 ALA 106 HB3 0.05 0.03 -0.03 -0.04 1.41 1.42 1i8lB1 ASP 107 H 0.07 0.02 0.05 -0.55 8.40 8.00 1i8lB1 ASP 107 HA 0.46 0.06 0.46 -0.75 4.63 4.85 1i8lB1 ASP 107 HB2 0.09 -0.02 0.04 -0.04 2.71 2.78 1i8lB1 ASP 107 HB3 0.20 0.11 0.01 -0.04 2.70 2.99 1i8lB1 PHE 108 H 0.06 0.07 0.10 -0.55 8.34 8.02 1i8lB1 PHE 108 HA -0.12 0.21 0.49 -0.75 4.62 4.46 1i8lB1 PHE 108 HB2 -0.57 -0.08 0.03 -0.04 3.15 2.48 1i8lB1 PHE 108 HB3 -0.24 0.14 -0.11 -0.04 3.06 2.81 1i8lB1 PHE 108 HD2 -1.30 -0.00 -0.18 -0.04 7.28 5.76 1i8lB1 PHE 108 HE2 -0.18 0.22 -0.16 -0.04 7.38 7.21 1i8lB1 PHE 108 HZ -0.09 0.01 -0.18 -0.04 7.32 7.02 1i8lB1 PRO 109 HA 0.05 0.00 0.41 -0.51 4.44 4.39 1i8lB1 PRO 109 HB2 0.03 0.07 0.04 -0.04 2.28 2.38 1i8lB1 PRO 109 HB3 0.02 0.00 0.11 -0.04 2.02 2.12 1i8lB1 PRO 109 HG2 0.07 -0.04 0.00 -0.04 2.03 2.01 1i8lB1 PRO 109 HG3 0.04 -0.01 0.10 -0.04 2.03 2.12 1i8lB1 PRO 109 HD2 0.15 0.04 0.21 -0.04 3.68 4.04 1i8lB1 PRO 109 HD3 -0.02 0.24 0.22 -0.04 3.65 4.05 1i8lB1 THR 110 H 0.04 0.02 0.15 -0.55 8.28 7.94 1i8lB1 THR 110 HA 0.02 0.11 0.44 -0.75 4.39 4.21 1i8lB1 THR 110 HB 0.03 -0.08 0.16 -0.04 4.32 4.38 1i8lB1 THR 110 HG23 0.02 0.11 0.07 -0.04 1.22 1.38 1i8lB1 PRO 111 HA -0.02 0.20 0.67 -0.51 4.44 4.78 1i8lB1 PRO 111 HB2 -0.10 -0.12 -0.08 -0.04 2.28 1.93 1i8lB1 PRO 111 HB3 -0.12 -0.01 -0.02 -0.04 2.02 1.83 1i8lB1 PRO 111 HG2 -0.06 -0.10 -0.27 -0.04 2.03 1.57 1i8lB1 PRO 111 HG3 -0.12 0.06 -0.06 -0.04 2.03 1.87 1i8lB1 PRO 111 HD2 -0.01 0.30 0.15 -0.04 3.68 4.08 1i8lB1 PRO 111 HD3 -0.05 0.17 0.06 -0.04 3.65 3.79 1i8lB1 SER 112 H 0.00 0.37 0.30 -0.55 8.46 8.58 1i8lB1 SER 112 HA 0.05 0.17 0.95 -0.75 4.49 4.90 1i8lB1 SER 112 HB2 0.06 -0.01 0.02 -0.04 3.95 3.98 1i8lB1 SER 112 HB3 0.04 0.07 0.02 -0.04 3.93 4.02 1i8lB1 ILE 113 H 0.09 0.22 0.04 -0.55 8.25 8.05 1i8lB1 ILE 113 HA 0.06 0.31 0.84 -0.75 4.18 4.64 1i8lB1 ILE 113 HB 0.23 0.00 0.09 -0.04 1.89 2.17 1i8lB1 ILE 113 HG12 -0.01 -0.02 -0.23 -0.04 1.49 1.19 1i8lB1 ILE 113 HG13 0.06 0.02 -0.26 -0.04 1.21 0.98 1i8lB1 ILE 113 HG23 0.06 -0.01 -0.22 -0.04 0.93 0.72 1i8lB1 ILE 113 HD13 0.15 0.03 -0.33 -0.04 0.88 0.69 1i8lB1 SER 114 H 0.05 0.43 0.14 -0.55 8.46 8.54 1i8lB1 SER 114 HA 0.10 0.09 0.61 -0.75 4.49 4.54 1i8lB1 SER 114 HB2 0.16 0.02 0.13 -0.04 3.95 4.22 1i8lB1 SER 114 HB3 0.11 -0.01 0.07 -0.04 3.93 4.06 1i8lB1 ASP 115 H 0.10 0.20 0.25 -0.55 8.40 8.40 1i8lB1 ASP 115 HA -0.47 0.35 0.98 -0.75 4.63 4.74 1i8lB1 ASP 115 HB2 -0.02 -0.06 -0.05 -0.04 2.71 2.53 1i8lB1 ASP 115 HB3 -0.29 0.04 -0.21 -0.04 2.70 2.20 1i8lB1 PHE 116 H -0.36 0.31 0.17 -0.55 8.34 7.90 1i8lB1 PHE 116 HA 0.09 -0.02 0.47 -0.75 4.62 4.41 1i8lB1 PHE 116 HB2 0.03 0.06 0.06 -0.04 3.15 3.27 1i8lB1 PHE 116 HB3 0.05 0.14 0.22 -0.04 3.06 3.43 1i8lB1 PHE 116 HD2 0.02 0.09 -0.24 -0.04 7.28 7.11 1i8lB1 PHE 116 HE2 0.00 -0.04 -0.12 -0.04 7.38 7.18 1i8lB1 PHE 116 HZ -0.00 -0.04 -0.15 -0.04 7.32 7.08 1i8lB1 GLU 117 H 0.18 0.10 0.15 -0.55 8.60 8.50 1i8lB1 GLU 117 HA 0.01 0.02 0.55 -0.75 4.29 4.12 1i8lB1 ILE 118 H -0.01 0.33 0.25 -0.55 8.25 8.27 1i8lB1 ILE 118 HA 0.05 0.18 0.82 -0.75 4.18 4.48 1i8lB1 ILE 118 HB 0.02 -0.05 0.16 -0.04 1.89 1.98 1i8lB1 ILE 118 HG12 -0.05 0.35 0.24 -0.04 1.49 1.98 1i8lB1 ILE 118 HG13 -0.04 -0.13 -0.09 -0.04 1.21 0.91 1i8lB1 ILE 118 HG23 0.14 0.01 -0.15 -0.04 0.93 0.89 1i8lB1 ILE 118 HD13 -0.05 -0.04 -0.06 -0.04 0.88 0.69 1i8lB1 PRO 119 HA -0.00 0.06 0.39 -0.51 4.44 4.38 1i8lB1 PRO 119 HB2 -0.01 -0.03 0.08 -0.04 2.28 2.29 1i8lB1 PRO 119 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1i8lB1 PRO 119 HG2 -0.00 0.04 0.08 -0.04 2.03 2.11 1i8lB1 PRO 119 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 1i8lB1 PRO 119 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 1i8lB1 PRO 119 HD3 0.01 0.15 0.21 -0.04 3.65 3.99 1i8lB1 THR 120 H -0.03 0.03 -0.21 -0.55 8.28 7.53 1i8lB1 THR 120 HA -0.03 -0.01 0.36 -0.75 4.39 3.95 1i8lB1 THR 120 HB -0.07 0.04 0.01 -0.04 4.32 4.26 1i8lB1 THR 120 HG23 -0.07 0.03 -0.09 -0.04 1.22 1.05 1i8lB1 SER 121 H -0.04 0.07 0.18 -0.55 8.46 8.12 1i8lB1 SER 121 HA -0.03 0.09 0.51 -0.75 4.49 4.30 1i8lB1 SER 121 HB2 -0.02 0.02 0.02 -0.04 3.95 3.93 1i8lB1 SER 121 HB3 -0.02 0.04 0.15 -0.04 3.93 4.05 1i8lB1 ASN 122 H -0.04 0.18 0.21 -0.55 8.53 8.32 1i8lB1 ASN 122 HA -0.08 0.04 0.34 -0.75 4.76 4.31 1i8lB1 ILE 123 H -0.14 0.37 -0.62 -0.55 8.25 7.31 1i8lB1 ILE 123 HA -0.44 0.29 1.12 -0.75 4.18 4.40 1i8lB1 ARG 124 H -0.93 0.20 0.09 -0.55 8.46 7.27 1i8lB1 ARG 124 HA -0.20 0.11 0.74 -0.75 4.34 4.24 1i8lB1 ARG 124 HB2 -0.46 -0.02 -0.06 -0.04 1.90 1.32 1i8lB1 ARG 124 HB3 -0.55 -0.00 -0.07 -0.04 1.80 1.13 1i8lB1 ARG 124 HG2 -0.06 -0.01 -0.20 -0.04 1.67 1.36 1i8lB1 ARG 124 HG3 -0.02 -0.02 -0.68 -0.04 1.67 0.91 1i8lB1 ARG 124 HD2 0.18 0.03 -0.11 -0.04 3.22 3.28 1i8lB1 ARG 124 HD3 0.36 0.00 -0.16 -0.04 3.22 3.38 1i8lB1 ARG 125 H -0.22 0.61 0.26 -0.55 8.46 8.55 1i8lB1 ARG 125 HA -0.19 0.17 1.06 -0.75 4.34 4.63 1i8lB1 ARG 125 HB2 -0.10 -0.05 -0.04 -0.04 1.90 1.67 1i8lB1 ARG 125 HB3 -0.17 0.08 0.12 -0.04 1.80 1.79 1i8lB1 ARG 125 HG2 -0.26 0.03 -0.39 -0.04 1.67 1.01 1i8lB1 ARG 125 HG3 -0.14 -0.02 -0.15 -0.04 1.67 1.32 1i8lB1 ARG 125 HD2 0.39 0.02 -0.10 -0.04 3.22 3.49 1i8lB1 ARG 125 HD3 0.10 -0.04 -0.12 -0.04 3.22 3.12 1i8lB1 ILE 126 H -0.28 0.75 0.41 -0.55 8.25 8.58 1i8lB1 ILE 126 HA -0.44 0.31 1.19 -0.75 4.18 4.49 1i8lB1 ILE 126 HB -0.33 0.04 -0.10 -0.04 1.89 1.46 1i8lB1 ILE 126 HG12 -0.39 0.10 0.06 -0.04 1.49 1.22 1i8lB1 ILE 126 HG13 -0.53 -0.10 0.01 -0.04 1.21 0.55 1i8lB1 ILE 126 HG23 -0.67 -0.02 -0.24 -0.04 0.93 -0.04 1i8lB1 ILE 126 HD13 -0.39 -0.02 -0.15 -0.04 0.88 0.27 1i8lB1 ILE 127 H -0.11 0.67 0.25 -0.55 8.25 8.50 1i8lB1 ILE 127 HA 0.13 0.30 1.17 -0.75 4.18 5.03 1i8lB1 ILE 127 HB 0.13 -0.04 0.10 -0.04 1.89 2.04 1i8lB1 ILE 127 HG12 0.08 0.00 -0.20 -0.04 1.49 1.34 1i8lB1 ILE 127 HG13 -0.01 0.00 -0.37 -0.04 1.21 0.79 1i8lB1 ILE 127 HG23 0.11 -0.00 -0.19 -0.04 0.93 0.80 1i8lB1 ILE 127 HD13 0.36 -0.01 -0.12 -0.04 0.88 1.07 1i8lB1 CYS 128 H 0.31 0.51 0.30 -0.55 8.50 9.07 1i8lB1 CYS 128 HA 0.01 0.28 0.89 -0.75 4.58 5.01 1i8lB1 CYS 128 HB2 -0.30 -0.04 -0.05 -0.04 2.97 2.54 1i8lB1 CYS 128 HB3 -0.39 -0.04 0.09 -0.04 2.97 2.59 1i8lB1 SER 129 H -0.02 0.42 0.31 -0.55 8.46 8.62 1i8lB1 SER 129 HA -0.04 0.34 1.06 -0.75 4.49 5.10 1i8lB1 SER 129 HB2 0.03 -0.01 0.08 -0.04 3.95 4.01 1i8lB1 SER 129 HB3 0.02 -0.06 0.12 -0.04 3.93 3.97 1i8lB1 THR 130 H -0.01 0.38 0.25 -0.55 8.28 8.36 1i8lB1 THR 130 HA 0.04 0.02 0.41 -0.75 4.39 4.10 1i8lB1 THR 130 HB -0.05 0.18 0.20 -0.04 4.32 4.61 1i8lB1 THR 130 HG23 -0.25 -0.04 -0.21 -0.04 1.22 0.68 1i8lB1 SER 131 H 0.12 0.25 0.20 -0.55 8.46 8.48 1i8lB1 SER 131 HA 0.35 0.30 0.99 -0.75 4.49 5.37 1i8lB1 SER 131 HB2 0.10 -0.08 0.16 -0.04 3.95 4.09 1i8lB1 SER 131 HB3 0.08 -0.04 -0.10 -0.04 3.93 3.83 1i8lB1 GLY 132 H 0.06 0.14 0.08 -0.55 8.43 8.16 1i8lB1 GLY 132 HA2 -0.05 -0.08 0.32 -0.51 4.01 3.70 1i8lB1 GLY 132 HA3 -0.06 0.05 0.47 -0.51 4.01 3.96 1i8lB1 GLY 133 H -0.45 0.17 0.04 -0.55 8.43 7.65 1i8lB1 GLY 133 HA2 -0.50 0.33 0.85 -0.51 4.01 4.18 1i8lB1 GLY 133 HA3 -2.28 -0.00 0.14 -0.51 4.01 1.35 1i8lB1 PHE 134 H -0.04 0.65 0.24 -0.55 8.34 8.64 1i8lB1 PHE 134 HA 0.24 0.08 0.51 -0.75 4.62 4.69 1i8lB1 PHE 134 HB2 0.06 0.08 -0.24 -0.04 3.15 3.00 1i8lB1 PHE 134 HB3 0.04 -0.05 -0.08 -0.04 3.06 2.93 1i8lB1 PHE 134 HD2 0.14 0.16 -0.15 -0.04 7.28 7.39 1i8lB1 PHE 134 HE2 0.10 0.01 -0.01 -0.04 7.38 7.44 1i8lB1 PHE 134 HZ 0.09 -0.01 -0.01 -0.04 7.32 7.35 1i8lB1 PRO 135 HA -1.93 0.10 0.28 -0.51 4.44 2.38 1i8lB1 PRO 135 HB2 -0.53 -0.06 0.16 -0.04 2.28 1.81 1i8lB1 PRO 135 HB3 -0.76 0.04 0.09 -0.04 2.02 1.34 1i8lB1 PRO 135 HG2 -0.18 0.04 -0.17 -0.04 2.03 1.68 1i8lB1 PRO 135 HG3 -0.16 -0.01 0.03 -0.04 2.03 1.84 1i8lB1 PRO 135 HD2 0.03 0.15 0.11 -0.04 3.68 3.93 1i8lB1 PRO 135 HD3 0.09 0.08 0.09 -0.04 3.65 3.87 1i8lB1 GLU 136 H -0.68 0.08 0.09 -0.55 8.60 7.54 1i8lB1 GLU 136 HA -1.77 0.07 0.35 -0.75 4.29 2.18 1i8lB1 GLU 136 HB2 -0.66 -0.03 0.10 -0.04 2.09 1.46 1i8lB1 GLU 136 HB3 -0.44 -0.06 0.14 -0.04 1.99 1.59 1i8lB1 GLU 136 HG2 -0.65 0.26 -0.29 -0.04 2.34 1.62 1i8lB1 GLU 136 HG3 -0.46 -0.04 -0.01 -0.04 2.34 1.80 1i8lB1 PRO 137 HA -0.37 0.17 0.34 -0.51 4.44 4.07 1i8lB1 PRO 137 HB2 -0.59 -0.05 -0.12 -0.04 2.28 1.48 1i8lB1 PRO 137 HB3 -1.18 0.06 -0.08 -0.04 2.02 0.78 1i8lB1 PRO 137 HG2 -0.30 -0.01 -0.12 -0.04 2.03 1.56 1i8lB1 PRO 137 HG3 -0.30 0.01 -0.14 -0.04 2.03 1.57 1i8lB1 PRO 137 HD2 -0.62 0.02 0.13 -0.04 3.68 3.17 1i8lB1 PRO 137 HD3 -0.33 0.19 0.09 -0.04 3.65 3.56 1i8lB1 HIS 138 H -0.21 0.04 0.00 -0.55 8.41 7.70 1i8lB1 HIS 138 HA -0.13 0.07 0.73 -0.75 4.63 4.54 1i8lB1 HIS 138 HB2 -0.09 0.05 0.23 -0.04 3.26 3.41 1i8lB1 HIS 138 HB3 -0.08 0.01 0.06 -0.04 3.20 3.14 1i8lB1 HIS 138 HD2 -0.08 -0.02 -0.04 -0.04 6.97 6.79 1i8lB1 HIS 138 HE1 -0.08 -0.08 -0.02 -0.04 7.75 7.52 1i8lB1 LEU 139 H -0.07 0.10 0.02 -0.55 8.37 7.87 1i8lB1 LEU 139 HA -0.22 0.19 0.49 -0.75 4.35 4.05 1i8lB1 LEU 139 HB2 -0.17 -0.03 -0.03 -0.04 1.64 1.37 1i8lB1 LEU 139 HB3 -0.11 -0.02 -0.08 -0.04 1.64 1.39 1i8lB1 LEU 139 HG -0.20 -0.02 -0.20 -0.04 1.64 1.18 1i8lB1 LEU 139 HD13 -0.81 -0.08 -0.18 -0.04 0.93 -0.18 1i8lB1 LEU 139 HD23 -0.34 0.01 -0.24 -0.04 0.89 0.28 1i8lB1 SER 140 H -0.35 0.30 0.19 -0.55 8.46 8.06 1i8lB1 SER 140 HA -0.03 0.03 0.46 -0.75 4.49 4.20 1i8lB1 SER 140 HB2 -0.01 -0.04 0.04 -0.04 3.95 3.90 1i8lB1 SER 140 HB3 -0.05 0.16 -0.13 -0.04 3.93 3.87 1i8lB1 TRP 141 H 0.23 0.18 0.14 -0.55 7.97 7.97 1i8lB1 TRP 141 HA -0.07 0.35 1.19 -0.75 4.62 5.34 1i8lB1 TRP 141 HB2 -0.14 -0.08 -0.01 -0.04 3.23 2.96 1i8lB1 TRP 141 HB3 -0.24 0.03 -0.05 -0.04 3.23 2.93 1i8lB1 TRP 141 HD1 -0.10 -0.00 -0.19 -0.04 7.22 6.88 1i8lB1 TRP 141 HE1 -0.10 0.00 -0.26 -0.04 10.20 9.80 1i8lB1 TRP 141 HE3 -0.24 0.00 -0.17 -0.04 7.59 7.13 1i8lB1 TRP 141 HZ2 -0.12 0.17 -0.18 -0.04 7.44 7.26 1i8lB1 TRP 141 HZ3 -0.16 0.01 -0.19 -0.04 7.13 6.76 1i8lB1 TRP 141 HH2 -0.16 -0.01 -0.23 -0.04 7.19 6.75 1i8lB1 LEU 142 H 0.22 0.51 0.36 -0.55 8.37 8.92 1i8lB1 LEU 142 HA 0.13 0.42 0.99 -0.75 4.35 5.14 1i8lB1 LEU 142 HB2 0.10 0.04 0.06 -0.04 1.64 1.81 1i8lB1 LEU 142 HB3 0.10 -0.23 -0.08 -0.04 1.64 1.39 1i8lB1 LEU 142 HG 0.05 0.02 -0.45 -0.04 1.64 1.21 1i8lB1 LEU 142 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 1i8lB1 LEU 142 HD23 0.06 0.07 -0.39 -0.04 0.89 0.58 1i8lB1 GLU 143 H 0.15 0.21 0.22 -0.55 8.60 8.64 1i8lB1 GLU 143 HA 0.35 0.22 0.80 -0.75 4.29 4.90 1i8lB1 GLU 143 HB2 0.26 0.02 0.06 -0.04 2.09 2.39 1i8lB1 GLU 143 HB3 0.14 -0.12 0.20 -0.04 1.99 2.17 1i8lB1 GLU 143 HG2 0.14 0.01 -0.00 -0.04 2.34 2.45 1i8lB1 GLU 143 HG3 0.12 0.03 -0.12 -0.04 2.34 2.34 1i8lB1 ASN 144 H 0.10 -0.03 0.08 -0.55 8.53 8.13 1i8lB1 ASN 144 HA 0.06 0.21 0.65 -0.75 4.76 4.93 1i8lB1 ASN 144 HB2 0.06 -0.04 0.11 -0.04 2.88 2.98 1i8lB1 ASN 144 HB3 0.04 0.04 0.15 -0.04 2.79 2.98 1i8lB1 ASN 144 HD21 0.03 0.00 0.02 -0.04 7.03 7.05 1i8lB1 ASN 144 HD22 0.03 -0.02 0.03 -0.04 7.74 7.74 1i8lB1 GLY 145 H 0.07 0.21 -0.06 -0.55 8.43 8.11 1i8lB1 GLY 145 HA2 0.04 0.05 0.26 -0.51 4.01 3.85 1i8lB1 GLY 145 HA3 0.04 0.12 0.39 -0.51 4.01 4.05 1i8lB1 GLU 146 H 0.07 -0.32 -0.57 -0.55 8.60 7.24 1i8lB1 GLU 146 HA 0.04 0.23 0.88 -0.75 4.29 4.69 1i8lB1 GLU 146 HB2 0.05 0.13 -0.04 -0.04 2.09 2.19 1i8lB1 GLU 146 HB3 0.07 -0.17 0.07 -0.04 1.99 1.92 1i8lB1 GLU 146 HG2 0.04 -0.02 -0.04 -0.04 2.34 2.28 1i8lB1 GLU 146 HG3 0.04 0.12 -0.16 -0.04 2.34 2.30 1i8lB1 GLU 147 H 0.03 0.19 0.14 -0.55 8.60 8.41 1i8lB1 GLU 147 HA 0.06 0.24 0.63 -0.75 4.29 4.46 1i8lB1 GLU 147 HB2 0.02 -0.04 0.21 -0.04 2.09 2.24 1i8lB1 GLU 147 HB3 0.03 0.09 0.08 -0.04 1.99 2.15 1i8lB1 GLU 147 HG2 0.03 0.01 -0.01 -0.04 2.34 2.32 1i8lB1 GLU 147 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 1i8lB1 LEU 148 H 0.09 0.45 0.29 -0.55 8.37 8.65 1i8lB1 LEU 148 HA 0.00 0.12 0.55 -0.75 4.35 4.27 1i8lB1 LEU 148 HB2 -0.08 -0.05 -0.09 -0.04 1.64 1.38 1i8lB1 LEU 148 HB3 -0.13 -0.04 0.10 -0.04 1.64 1.53 1i8lB1 LEU 148 HG 0.07 0.08 -0.25 -0.04 1.64 1.50 1i8lB1 LEU 148 HD13 -0.22 -0.00 -0.14 -0.04 0.93 0.52 1i8lB1 LEU 148 HD23 0.06 -0.03 -0.19 -0.04 0.89 0.69 1i8lB1 ASN 149 H -0.09 0.19 0.12 -0.55 8.53 8.21 1i8lB1 ASN 149 HA -0.01 0.17 0.91 -0.75 4.76 5.07 1i8lB1 ASN 149 HB2 -0.06 -0.06 0.16 -0.04 2.88 2.88 1i8lB1 ASN 149 HB3 -0.05 0.12 0.03 -0.04 2.79 2.85 1i8lB1 ASN 149 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.96 1i8lB1 ASN 149 HD22 -0.03 -0.03 0.01 -0.04 7.74 7.65 1i8lB1 ALA 150 H 0.00 0.14 0.04 -0.55 8.40 8.04 1i8lB1 ALA 150 HA -0.32 0.07 0.63 -0.75 4.34 3.96 1i8lB1 ALA 150 HB3 0.11 0.02 -0.09 -0.04 1.41 1.41 1i8lB1 ILE 151 H -0.14 0.63 0.38 -0.55 8.25 8.57 1i8lB1 ILE 151 HA -0.06 0.10 0.62 -0.75 4.18 4.08 1i8lB1 ILE 151 HB -0.07 -0.04 0.20 -0.04 1.89 1.94 1i8lB1 ILE 151 HG12 -0.09 -0.03 -0.03 -0.04 1.49 1.30 1i8lB1 ILE 151 HG13 -0.08 0.03 0.02 -0.04 1.21 1.14 1i8lB1 ILE 151 HG23 -0.03 -0.00 -0.10 -0.04 0.93 0.76 1i8lB1 ILE 151 HD13 -0.19 -0.01 0.05 -0.04 0.88 0.69 1i8lB1 ASN 152 H -0.01 0.16 0.27 -0.55 8.53 8.40 1i8lB1 ASN 152 HA 0.02 0.33 1.12 -0.75 4.76 5.47 1i8lB1 ASN 152 HB2 0.02 -0.08 -0.02 -0.04 2.88 2.77 1i8lB1 ASN 152 HB3 0.02 0.04 -0.05 -0.04 2.79 2.76 1i8lB1 ASN 152 HD21 0.00 0.02 -0.08 -0.04 7.03 6.93 1i8lB1 ASN 152 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.63 1i8lB1 THR 153 H 0.03 0.32 0.20 -0.55 8.28 8.28 1i8lB1 THR 153 HA 0.06 0.31 1.16 -0.75 4.39 5.16 1i8lB1 THR 153 HB 0.04 0.02 0.00 -0.04 4.32 4.34 1i8lB1 THR 153 HG23 0.04 0.00 -0.03 -0.04 1.22 1.19 1i8lB1 THR 154 H 0.03 0.67 0.41 -0.55 8.28 8.83 1i8lB1 THR 154 HA 0.03 0.18 0.94 -0.75 4.39 4.78 1i8lB1 THR 154 HB 0.03 0.03 0.03 -0.04 4.32 4.37 1i8lB1 THR 154 HG23 0.02 -0.01 -0.22 -0.04 1.22 0.97 1i8lB1 VAL 155 H 0.03 0.26 0.22 -0.55 8.24 8.21 1i8lB1 VAL 155 HA 0.04 0.28 1.08 -0.75 4.13 4.78 1i8lB1 VAL 155 HB 0.04 -0.02 0.11 -0.04 2.12 2.21 1i8lB1 VAL 155 HG13 0.05 0.02 -0.08 -0.04 0.97 0.92 1i8lB1 VAL 155 HG23 -0.02 0.00 -0.16 -0.04 0.95 0.73 1i8lB1 SER 156 H 0.12 0.52 0.36 -0.55 8.46 8.91 1i8lB1 SER 156 HA 0.07 0.18 0.89 -0.75 4.49 4.88 1i8lB1 SER 156 HB2 0.02 0.01 0.05 -0.04 3.95 3.99 1i8lB1 SER 156 HB3 0.04 0.02 -0.13 -0.04 3.93 3.82 1i8lB1 GLN 157 H -0.03 0.22 0.16 -0.55 8.47 8.27 1i8lB1 GLN 157 HA -0.33 0.39 1.07 -0.75 4.36 4.74 1i8lB1 GLN 157 HB2 -0.77 -0.02 -0.14 -0.04 2.15 1.18 1i8lB1 GLN 157 HB3 -0.19 -0.06 0.04 -0.04 2.02 1.77 1i8lB1 GLN 157 HG2 -0.22 -0.02 -0.47 -0.04 2.40 1.64 1i8lB1 GLN 157 HG3 -0.63 0.21 -0.33 -0.04 2.39 1.60 1i8lB1 GLN 157 HE21 0.18 -0.09 -0.00 -0.04 6.97 7.01 1i8lB1 GLN 157 HE22 -0.04 0.43 0.04 -0.04 7.69 8.08 1i8lB1 ASP 158 H -0.12 0.69 0.16 -0.55 8.40 8.58 1i8lB1 ASP 158 HA -0.04 0.11 0.52 -0.75 4.63 4.47 1i8lB1 ASP 158 HB2 -0.04 0.08 0.09 -0.04 2.71 2.80 1i8lB1 ASP 158 HB3 -0.06 -0.18 0.19 -0.04 2.70 2.61 1i8lB1 PRO 159 HA -0.05 0.11 0.38 -0.51 4.44 4.37 1i8lB1 PRO 159 HB2 -0.02 0.05 0.02 -0.04 2.28 2.28 1i8lB1 PRO 159 HB3 -0.03 0.06 0.14 -0.04 2.02 2.15 1i8lB1 PRO 159 HG2 -0.02 -0.06 0.11 -0.04 2.03 2.01 1i8lB1 PRO 159 HG3 -0.02 0.06 0.11 -0.04 2.03 2.14 1i8lB1 PRO 159 HD2 -0.03 -0.00 0.29 -0.04 3.68 3.90 1i8lB1 PRO 159 HD3 -0.03 0.29 0.33 -0.04 3.65 4.20 1i8lB1 GLU 160 H -0.03 0.01 -0.22 -0.55 8.60 7.81 1i8lB1 GLU 160 HA -0.04 0.17 0.55 -0.75 4.29 4.22 1i8lB1 THR 161 H -0.04 -0.03 -0.03 -0.55 8.28 7.63 1i8lB1 THR 161 HA -0.05 0.20 0.46 -0.75 4.39 4.25 1i8lB1 THR 161 HB -0.04 0.08 0.12 -0.04 4.32 4.43 1i8lB1 THR 161 HG23 -0.03 -0.00 0.04 -0.04 1.22 1.19 1i8lB1 GLU 162 H -0.07 0.57 -0.26 -0.55 8.60 8.29 1i8lB1 GLU 162 HA -0.08 0.08 0.24 -0.75 4.29 3.78 1i8lB1 GLU 162 HB2 -0.12 0.34 0.29 -0.04 2.09 2.56 1i8lB1 GLU 162 HB3 -0.10 -0.10 0.17 -0.04 1.99 1.93 1i8lB1 GLU 162 HG2 -0.05 -0.01 -0.01 -0.04 2.34 2.23 1i8lB1 GLU 162 HG3 -0.07 0.16 -0.27 -0.04 2.34 2.11 1i8lB1 LEU 163 H -0.05 -0.11 -0.49 -0.55 8.37 7.17 1i8lB1 LEU 163 HA 0.15 0.32 0.57 -0.75 4.35 4.63 1i8lB1 LEU 163 HB2 -0.02 -0.14 -0.00 -0.04 1.64 1.44 1i8lB1 LEU 163 HB3 -0.02 -0.08 0.02 -0.04 1.64 1.52 1i8lB1 LEU 163 HG -0.03 -0.02 -0.10 -0.04 1.64 1.45 1i8lB1 LEU 163 HD13 -0.05 0.05 -0.11 -0.04 0.93 0.78 1i8lB1 LEU 163 HD23 0.00 0.01 -0.29 -0.04 0.89 0.57 1i8lB1 TYR 164 H 0.21 0.49 0.34 -0.55 8.29 8.78 1i8lB1 TYR 164 HA 0.08 0.33 1.35 -0.75 4.56 5.57 1i8lB1 TYR 164 HB2 0.37 0.05 0.01 -0.04 3.06 3.45 1i8lB1 TYR 164 HB3 0.12 -0.01 -0.03 -0.04 2.98 3.02 1i8lB1 TYR 164 HD2 0.06 0.10 -0.15 -0.04 7.15 7.12 1i8lB1 TYR 164 HE2 -0.16 -0.03 -0.09 -0.04 6.85 6.53 1i8lB1 ALA 165 H 0.18 0.60 0.38 -0.55 8.40 9.01 1i8lB1 ALA 165 HA 0.17 0.14 1.12 -0.75 4.34 5.01 1i8lB1 ALA 165 HB3 0.07 -0.02 0.04 -0.04 1.41 1.45 1i8lB1 VAL 166 H 0.02 0.80 0.42 -0.55 8.24 8.93 1i8lB1 VAL 166 HA -0.01 0.33 1.30 -0.75 4.13 5.00 1i8lB1 VAL 166 HB -0.19 -0.04 -0.05 -0.04 2.12 1.80 1i8lB1 VAL 166 HG13 -0.21 0.02 -0.17 -0.04 0.97 0.56 1i8lB1 VAL 166 HG23 -0.10 -0.03 -0.02 -0.04 0.95 0.76 1i8lB1 SER 167 H -0.01 0.57 0.41 -0.55 8.46 8.89 1i8lB1 SER 167 HA -0.01 0.37 0.93 -0.75 4.49 5.04 1i8lB1 SER 167 HB2 0.03 -0.01 -0.20 -0.04 3.95 3.73 1i8lB1 SER 167 HB3 0.03 -0.06 -0.00 -0.04 3.93 3.86 1i8lB1 SER 168 H 0.08 0.44 0.29 -0.55 8.46 8.73 1i8lB1 SER 168 HA 0.12 0.29 1.00 -0.75 4.49 5.14 1i8lB1 SER 168 HB2 0.08 0.01 -0.22 -0.04 3.95 3.79 1i8lB1 SER 168 HB3 0.18 -0.05 -0.02 -0.04 3.93 4.00 1i8lB1 LYS 169 H 0.09 0.66 0.40 -0.55 8.42 9.02 1i8lB1 LYS 169 HA 0.03 0.34 1.18 -0.75 4.32 5.12 1i8lB1 LYS 169 HB2 0.02 -0.09 0.21 -0.04 1.87 1.96 1i8lB1 LYS 169 HB3 -0.04 0.00 -0.02 -0.04 1.79 1.70 1i8lB1 LYS 169 HG2 0.06 0.10 -0.07 -0.04 1.46 1.50 1i8lB1 LYS 169 HG3 0.08 -0.04 -0.16 -0.04 1.46 1.30 1i8lB1 LYS 169 HD2 0.06 -0.00 -0.07 -0.04 1.69 1.64 1i8lB1 LYS 169 HD3 0.13 0.03 -0.09 -0.04 1.68 1.70 1i8lB1 LYS 169 HE2 0.05 0.00 -0.09 -0.04 2.99 2.92 1i8lB1 LYS 169 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.89 1i8lB1 LEU 170 H -0.31 0.82 0.41 -0.55 8.37 8.74 1i8lB1 LEU 170 HA -0.46 0.04 0.91 -0.75 4.35 4.08 1i8lB1 LEU 170 HB2 -1.84 -0.02 -0.12 -0.04 1.64 -0.39 1i8lB1 LEU 170 HB3 -1.57 0.02 0.03 -0.04 1.64 0.09 1i8lB1 LEU 170 HG -0.77 0.05 -0.32 -0.04 1.64 0.56 1i8lB1 LEU 170 HD13 -0.59 -0.05 0.09 -0.04 0.93 0.34 1i8lB1 LEU 170 HD23 -1.63 -0.02 -0.14 -0.04 0.89 -0.94 1i8lB1 ASP 171 H -0.28 0.22 0.21 -0.55 8.40 8.00 1i8lB1 ASP 171 HA -0.12 0.24 1.06 -0.75 4.63 5.05 1i8lB1 ASP 171 HB2 -0.14 -0.01 0.03 -0.04 2.71 2.54 1i8lB1 ASP 171 HB3 -0.16 0.08 -0.03 -0.04 2.70 2.55 1i8lB1 PHE 172 H -0.21 0.55 0.27 -0.55 8.34 8.39 1i8lB1 PHE 172 HA -0.16 0.15 0.75 -0.75 4.62 4.61 1i8lB1 PHE 172 HB2 -0.26 -0.06 0.10 -0.04 3.15 2.89 1i8lB1 PHE 172 HB3 0.01 0.02 -0.22 -0.04 3.06 2.84 1i8lB1 PHE 172 HD2 -0.07 0.04 -0.11 -0.04 7.28 7.09 1i8lB1 PHE 172 HE2 -0.95 -0.02 -0.26 -0.04 7.38 6.11 1i8lB1 PHE 172 HZ -1.29 -0.01 -0.16 -0.04 7.32 5.82 1i8lB1 ASN 173 H 0.08 0.15 0.16 -0.55 8.53 8.38 1i8lB1 ASN 173 HA -0.38 0.35 1.16 -0.75 4.76 5.14 1i8lB1 ASN 173 HB2 0.01 -0.02 0.11 -0.04 2.88 2.94 1i8lB1 ASN 173 HB3 0.02 -0.16 0.09 -0.04 2.79 2.70 1i8lB1 ASN 173 HD21 -0.05 0.04 -0.06 -0.04 7.03 6.91 1i8lB1 ASN 173 HD22 -0.03 -0.04 -0.05 -0.04 7.74 7.58 1i8lB1 MET 174 H -0.46 1.05 0.38 -0.55 8.47 8.90 1i8lB1 MET 174 HA -0.45 0.08 0.45 -0.75 4.52 3.84 1i8lB1 MET 174 HB2 -0.11 -0.02 0.22 -0.04 2.15 2.20 1i8lB1 MET 174 HB3 0.21 -0.00 0.14 -0.04 2.03 2.34 1i8lB1 MET 174 HG2 -1.56 -0.01 -0.06 -0.04 2.63 0.96 1i8lB1 MET 174 HG3 -0.76 0.06 -0.10 -0.04 2.56 1.72 1i8lB1 MET 174 HE3 -0.15 -0.03 -0.37 -0.04 2.10 1.51 1i8lB1 THR 175 H 0.04 0.47 -0.46 -0.55 8.28 7.78 1i8lB1 THR 175 HA 0.09 0.17 0.80 -0.75 4.39 4.69 1i8lB1 THR 175 HB 0.03 -0.01 -0.01 -0.04 4.32 4.29 1i8lB1 THR 175 HG23 -0.00 0.00 -0.21 -0.04 1.22 0.97 1i8lB1 THR 176 H 0.04 0.08 0.15 -0.55 8.28 8.00 1i8lB1 THR 176 HA -0.05 0.09 0.64 -0.75 4.39 4.32 1i8lB1 ASN 177 H -0.12 0.10 0.18 -0.55 8.53 8.15 1i8lB1 ASN 177 HA 0.04 0.13 0.65 -0.75 4.76 4.82 1i8lB1 ASN 177 HB2 -0.06 -0.03 0.20 -0.04 2.88 2.94 1i8lB1 ASN 177 HB3 -0.05 0.09 0.07 -0.04 2.79 2.85 1i8lB1 ASN 177 HD21 -0.02 -0.03 0.05 -0.04 7.03 6.99 1i8lB1 ASN 177 HD22 -0.03 0.03 0.08 -0.04 7.74 7.79 1i8lB1 HIS 178 H 0.06 0.36 0.32 -0.55 8.41 8.61 1i8lB1 HIS 178 HA -0.18 0.20 1.07 -0.75 4.63 4.96 1i8lB1 HIS 178 HB2 -0.53 -0.03 0.06 -0.04 3.26 2.72 1i8lB1 HIS 178 HB3 -1.29 -0.00 -0.03 -0.04 3.20 1.84 1i8lB1 HIS 178 HD2 -0.10 0.02 -0.04 -0.04 6.97 6.80 1i8lB1 HIS 178 HE1 0.11 -0.09 0.14 -0.04 7.75 7.87 1i8lB1 SER 179 H -0.13 0.23 0.13 -0.55 8.46 8.14 1i8lB1 SER 179 HA -0.05 0.10 0.91 -0.75 4.49 4.70 1i8lB1 SER 179 HB2 -0.02 -0.03 -0.00 -0.04 3.95 3.86 1i8lB1 SER 179 HB3 0.01 0.09 0.26 -0.04 3.93 4.25 1i8lB1 PHE 180 H 0.09 0.62 0.27 -0.55 8.34 8.77 1i8lB1 PHE 180 HA 0.13 0.37 1.07 -0.75 4.62 5.43 1i8lB1 PHE 180 HB2 0.23 0.18 0.17 -0.04 3.15 3.69 1i8lB1 PHE 180 HB3 0.29 -0.06 -0.04 -0.04 3.06 3.21 1i8lB1 PHE 180 HD2 -0.10 0.13 -0.09 -0.04 7.28 7.19 1i8lB1 PHE 180 HE2 -0.45 -0.03 -0.13 -0.04 7.38 6.73 1i8lB1 PHE 180 HZ -0.46 -0.01 -0.07 -0.04 7.32 6.74 1i8lB1 MET 181 H 0.33 0.52 0.39 -0.55 8.47 9.15 1i8lB1 MET 181 HA 0.14 0.20 1.08 -0.75 4.52 5.18 1i8lB1 MET 181 HB2 0.10 0.04 -0.11 -0.04 2.15 2.14 1i8lB1 MET 181 HB3 0.10 -0.07 0.11 -0.04 2.03 2.12 1i8lB1 MET 181 HG2 -0.00 -0.00 -0.47 -0.04 2.63 2.11 1i8lB1 MET 181 HG3 0.03 -0.00 -0.17 -0.04 2.56 2.38 1i8lB1 MET 181 HE3 0.03 0.00 -0.12 -0.04 2.10 1.97 1i8lB1 CYS 182 H -0.04 0.70 0.28 -0.55 8.50 8.90 1i8lB1 CYS 182 HA -0.59 0.20 0.90 -0.75 4.58 4.33 1i8lB1 CYS 182 HB2 -0.78 -0.05 -0.01 -0.04 2.97 2.09 1i8lB1 CYS 182 HB3 -0.29 0.05 0.18 -0.04 2.97 2.86 1i8lB1 LEU 183 H -0.22 0.53 0.24 -0.55 8.37 8.37 1i8lB1 LEU 183 HA -0.12 0.10 0.88 -0.75 4.35 4.46 1i8lB1 LEU 183 HB2 -0.05 -0.08 -0.12 -0.04 1.64 1.36 1i8lB1 LEU 183 HB3 -0.07 0.02 0.03 -0.04 1.64 1.57 1i8lB1 LEU 183 HG -0.04 0.05 -0.49 -0.04 1.64 1.11 1i8lB1 LEU 183 HD13 -0.02 -0.00 -0.18 -0.04 0.93 0.68 1i8lB1 LEU 183 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 1i8lB1 ILE 184 H -0.11 0.68 0.37 -0.55 8.25 8.64 1i8lB1 ILE 184 HA -0.17 0.30 0.88 -0.75 4.18 4.44 1i8lB1 ILE 184 HB -0.23 0.19 0.16 -0.04 1.89 1.97 1i8lB1 ILE 184 HG12 -0.36 0.02 -0.17 -0.04 1.49 0.94 1i8lB1 ILE 184 HG13 -0.31 -0.08 -0.24 -0.04 1.21 0.55 1i8lB1 ILE 184 HG23 -0.52 -0.06 -0.27 -0.04 0.93 0.04 1i8lB1 ILE 184 HD13 -0.27 -0.05 -0.47 -0.04 0.88 0.05 1i8lB1 LYS 185 H -0.05 0.41 0.22 -0.55 8.42 8.45 1i8lB1 LYS 185 HA 0.10 0.22 1.07 -0.75 4.32 4.95 1i8lB1 LYS 185 HB2 0.06 -0.01 0.15 -0.04 1.87 2.03 1i8lB1 LYS 185 HB3 0.04 0.08 0.00 -0.04 1.79 1.87 1i8lB1 LYS 185 HG2 0.01 0.01 -0.15 -0.04 1.46 1.29 1i8lB1 LYS 185 HG3 -0.01 -0.06 -0.48 -0.04 1.46 0.87 1i8lB1 LYS 185 HD2 -0.01 -0.05 -0.15 -0.04 1.69 1.44 1i8lB1 LYS 185 HD3 -0.00 0.02 -0.08 -0.04 1.68 1.57 1i8lB1 LYS 185 HE2 0.01 0.03 -0.08 -0.04 2.99 2.92 1i8lB1 LYS 185 HE3 0.01 -0.00 -0.11 -0.04 2.99 2.85 1i8lB1 TYR 186 H 0.30 0.46 0.02 -0.55 8.29 8.51 1i8lB1 TYR 186 HA -0.20 0.26 0.78 -0.75 4.56 4.64 1i8lB1 TYR 186 HB2 -0.04 0.11 -0.40 -0.04 3.06 2.69 1i8lB1 TYR 186 HB3 -0.18 -0.11 -0.32 -0.04 2.98 2.34 1i8lB1 TYR 186 HD2 0.08 0.04 -0.37 -0.04 7.15 6.86 1i8lB1 TYR 186 HE2 0.09 0.04 -0.14 -0.04 6.85 6.80 1i8lB1 GLY 187 H -0.12 0.17 0.04 -0.55 8.43 7.98 1i8lB1 GLY 187 HA2 -0.26 0.03 0.32 -0.51 4.01 3.60 1i8lB1 GLY 187 HA3 -0.24 0.06 0.49 -0.51 4.01 3.80 1i8lB1 HIS 188 H -0.30 0.12 0.15 -0.55 8.41 7.83 1i8lB1 HIS 188 HA -0.05 0.10 0.43 -0.75 4.63 4.35 1i8lB1 HIS 188 HB2 -0.06 0.00 0.09 -0.04 3.26 3.25 1i8lB1 HIS 188 HB3 -0.04 0.01 0.18 -0.04 3.20 3.30 1i8lB1 HIS 188 HD2 -0.02 0.02 0.04 -0.04 6.97 6.96 1i8lB1 HIS 188 HE1 -0.01 0.00 -0.02 -0.04 7.75 7.68 1i8lB1 LEU 189 H -0.25 0.25 -1.01 -0.55 8.37 6.81 1i8lB1 LEU 189 HA -0.08 0.17 0.96 -0.75 4.35 4.65 1i8lB1 LEU 189 HB2 -0.95 0.22 0.05 -0.04 1.64 0.92 1i8lB1 LEU 189 HB3 -0.33 -0.04 0.06 -0.04 1.64 1.29 1i8lB1 LEU 189 HG -0.18 -0.08 -0.12 -0.04 1.64 1.21 1i8lB1 LEU 189 HD13 -0.13 0.00 -0.00 -0.04 0.93 0.76 1i8lB1 LEU 189 HD23 -0.04 0.04 -0.02 -0.04 0.89 0.83 1i8lB1 ARG 190 H 0.02 0.25 0.22 -0.55 8.46 8.40 1i8lB1 ARG 190 HA 0.19 0.19 0.77 -0.75 4.34 4.74 1i8lB1 ARG 190 HB2 0.04 0.02 0.03 -0.04 1.90 1.95 1i8lB1 ARG 190 HB3 0.03 0.08 -0.14 -0.04 1.80 1.72 1i8lB1 ARG 190 HG2 0.02 -0.02 -0.12 -0.04 1.67 1.51 1i8lB1 ARG 190 HG3 0.03 -0.02 -0.13 -0.04 1.67 1.51 1i8lB1 ARG 190 HD2 0.01 -0.03 -0.10 -0.04 3.22 3.06 1i8lB1 ARG 190 HD3 0.01 -0.02 -0.14 -0.04 3.22 3.03 1i8lB1 VAL 191 H 0.07 0.70 0.36 -0.55 8.24 8.82 1i8lB1 VAL 191 HA 0.06 0.05 0.68 -0.75 4.13 4.17 1i8lB1 VAL 191 HB 0.06 -0.04 -0.02 -0.04 2.12 2.08 1i8lB1 VAL 191 HG13 0.03 0.03 -0.13 -0.04 0.97 0.86 1i8lB1 VAL 191 HG23 0.19 0.01 -0.16 -0.04 0.95 0.96 1i8lB1 ASN 192 H 0.01 0.17 0.16 -0.55 8.53 8.31 1i8lB1 ASN 192 HA -0.09 0.29 1.04 -0.75 4.76 5.25 1i8lB1 ASN 192 HB2 -0.06 -0.02 -0.11 -0.04 2.88 2.66 1i8lB1 ASN 192 HB3 -0.04 -0.09 -0.13 -0.04 2.79 2.48 1i8lB1 ASN 192 HD21 0.01 0.02 -0.11 -0.04 7.03 6.91 1i8lB1 ASN 192 HD22 0.00 -0.06 -0.15 -0.04 7.74 7.49 1i8lB1 GLN 193 H -0.04 0.29 0.19 -0.55 8.47 8.37 1i8lB1 GLN 193 HA 0.02 0.04 0.62 -0.75 4.36 4.29 1i8lB1 GLN 193 HB2 0.00 0.21 -0.00 -0.04 2.15 2.32 1i8lB1 GLN 193 HB3 -0.03 -0.08 -0.14 -0.04 2.02 1.73 1i8lB1 GLN 193 HG2 0.05 0.23 0.03 -0.04 2.40 2.66 1i8lB1 GLN 193 HG3 0.08 -0.11 -0.31 -0.04 2.39 2.01 1i8lB1 GLN 193 HE21 0.04 -0.06 0.13 -0.04 6.97 7.04 1i8lB1 GLN 193 HE22 0.03 0.11 0.15 -0.04 7.69 7.94 1i8lB1 THR 194 H 0.06 0.19 0.20 -0.55 8.28 8.18 1i8lB1 THR 194 HA 0.13 0.22 1.32 -0.75 4.39 5.32 1i8lB1 THR 194 HB 0.08 0.08 -0.02 -0.04 4.32 4.41 1i8lB1 THR 194 HG23 0.06 -0.02 -0.12 -0.04 1.22 1.09 1i8lB1 PHE 195 H 0.31 0.84 0.32 -0.55 8.34 9.26 1i8lB1 PHE 195 HA 0.09 0.16 0.95 -0.75 4.62 5.07 1i8lB1 PHE 195 HB2 0.15 0.03 -0.07 -0.04 3.15 3.21 1i8lB1 PHE 195 HB3 0.24 -0.08 0.06 -0.04 3.06 3.23 1i8lB1 PHE 195 HD2 0.10 -0.01 -0.16 -0.04 7.28 7.17 1i8lB1 PHE 195 HE2 0.18 -0.05 -0.14 -0.04 7.38 7.33 1i8lB1 PHE 195 HZ 0.52 -0.06 -0.11 -0.04 7.32 7.63 1i8lB1 ASN 196 H -0.45 0.22 0.17 -0.55 8.53 7.92 1i8lB1 ASN 196 HA -0.09 0.19 1.12 -0.75 4.76 5.22 1i8lB1 ASN 196 HB2 -0.17 -0.02 0.07 -0.04 2.88 2.71 1i8lB1 ASN 196 HB3 -0.12 0.06 0.01 -0.04 2.79 2.70 1i8lB1 ASN 196 HD21 -0.02 0.01 -0.11 -0.04 7.03 6.87 1i8lB1 ASN 196 HD22 -0.07 0.01 -0.06 -0.04 7.74 7.58 1i8lB1 TRP 197 H 0.03 0.76 0.36 -0.55 7.97 8.57 1i8lB1 TRP 197 HA -0.13 0.16 0.90 -0.75 4.62 4.80 1i8lB1 TRP 197 HB2 0.02 0.01 -0.09 -0.04 3.23 3.13 1i8lB1 TRP 197 HB3 0.02 -0.11 0.18 -0.04 3.23 3.28 1i8lB1 TRP 197 HD1 0.12 0.01 -0.29 -0.04 7.22 7.02 1i8lB1 TRP 197 HE1 0.11 0.04 -0.21 -0.04 10.20 10.10 1i8lB1 TRP 197 HE3 0.51 0.03 -0.08 -0.04 7.59 8.01 1i8lB1 TRP 197 HZ2 0.09 0.03 -0.03 -0.04 7.44 7.49 1i8lB1 TRP 197 HZ3 0.36 -0.02 -0.07 -0.04 7.13 7.36 1i8lB1 TRP 197 HH2 0.14 -0.02 -0.04 -0.04 7.19 7.23 1i8lB1 ASN 198 H -0.68 0.28 0.11 -0.55 8.53 7.69 1i8lB1 ASN 198 HA -0.10 0.09 0.90 -0.75 4.76 4.90 1i8lB1 ASN 198 HB2 -0.24 0.02 0.03 -0.04 2.88 2.65 1i8lB1 ASN 198 HB3 -0.15 0.01 -0.06 -0.04 2.79 2.54 1i8lB1 ASN 198 HD21 -0.09 0.02 -0.16 -0.04 7.03 6.76 1i8lB1 ASN 198 HD22 -0.16 -0.02 -0.31 -0.04 7.74 7.21 1i8lB1 THR 199 H -0.04 0.13 -0.01 -0.55 8.28 7.82 1i8lB1 THR 199 HA -0.06 0.19 0.43 -0.75 4.39 4.19