============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 15 1.000 21.984 -9.037 33.506 -99.200 -91.000 HIS 18 0.900 26.829 1.291 37.344 -99.200 -91.000 TYR 33 0.840 21.664 -12.419 71.072 -99.200 -91.000 HIS 37 0.900 18.296 -1.586 78.983 -99.200 -91.000 TYR 39 0.840 16.219 4.033 78.124 -99.200 -91.000 HIS 49 0.900 22.495 10.890 45.024 -99.200 -91.000 PHE 62 1.000 28.048 9.334 69.734 -99.200 -91.000 TYR 66 0.840 26.132 3.060 67.536 -99.200 -91.000 TYR 68 0.840 34.210 6.072 63.530 -99.200 -91.000 PHE 75 1.000 17.162 4.513 59.602 -99.200 -91.000 HIS 82 0.900 15.030 19.557 59.067 -99.200 -91.000 PHE 86 1.000 17.865 14.950 71.609 -99.200 -91.000 TYR 88 0.840 13.991 9.041 71.080 -99.200 -91.000 TYR 132 0.840 2.013 6.488 52.255 -99.200 -91.000 HIS 138 0.900 0.326 -4.878 66.333 -99.200 -91.000 PHE 185 1.000 22.340 10.802 29.633 -99.200 -91.000 HIS 186 0.900 20.060 11.754 34.508 -99.200 -91.000 TYR 188 0.840 21.557 2.361 31.812 -99.200 -91.000 TRP 195 1.040 17.248 3.093 28.394 -99.200 -91.000 TRP6 195 1.020 15.468 1.593 28.581 -99.200 -91.000 HIS 208 0.900 12.368 -9.658 21.754 -99.200 -91.000 HIS 210 0.900 6.342 -9.547 21.646 -99.200 -91.000 HIS 215 0.900 4.412 -1.781 11.275 -99.200 -91.000 HIS 217 0.900 2.759 -8.774 13.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1iB1 GLY 1 HA2 -0.01 -0.07 0.17 -0.51 4.01 3.59 1s1iB1 GLY 1 HA3 -0.01 -0.04 0.12 -0.51 4.01 3.58 1s1iB1 ARG 2 H -0.01 0.33 0.06 -0.55 8.46 8.29 1s1iB1 ARG 2 HA -0.01 0.10 0.42 -0.75 4.34 4.10 1s1iB1 ARG 2 HB2 -0.03 0.05 -0.22 -0.04 1.90 1.66 1s1iB1 ARG 2 HB3 -0.02 -0.16 0.17 -0.04 1.80 1.75 1s1iB1 ARG 2 HG2 -0.02 -0.02 0.14 -0.04 1.67 1.74 1s1iB1 ARG 2 HG3 -0.02 0.12 -0.45 -0.04 1.67 1.28 1s1iB1 ARG 2 HD2 -0.02 -0.08 0.01 -0.04 3.22 3.09 1s1iB1 ARG 2 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.12 1s1iB1 VAL 3 H -0.00 0.13 0.12 -0.55 8.24 7.94 1s1iB1 VAL 3 HA 0.01 0.06 0.55 -0.75 4.13 4.00 1s1iB1 VAL 3 HB 0.00 0.03 0.13 -0.04 2.12 2.24 1s1iB1 VAL 3 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.79 1s1iB1 VAL 3 HG23 0.00 0.03 0.03 -0.04 0.95 0.97 1s1iB1 ILE 4 H 0.04 0.07 0.16 -0.55 8.25 7.97 1s1iB1 ILE 4 HA 0.06 0.53 1.17 -0.75 4.18 5.18 1s1iB1 ILE 4 HB 0.09 -0.08 0.30 -0.04 1.89 2.15 1s1iB1 ILE 4 HG12 0.09 -0.10 -0.09 -0.04 1.49 1.35 1s1iB1 ILE 4 HG13 0.03 0.23 -0.48 -0.04 1.21 0.95 1s1iB1 ILE 4 HG23 0.32 0.09 0.09 -0.04 0.93 1.39 1s1iB1 ILE 4 HD13 0.03 -0.08 -0.02 -0.04 0.88 0.76 1s1iB1 ARG 5 H 0.05 0.34 -0.12 -0.55 8.46 8.18 1s1iB1 ARG 5 HA 0.05 -0.20 0.19 -0.75 4.34 3.62 1s1iB1 ARG 5 HB2 0.04 0.02 0.09 -0.04 1.90 2.01 1s1iB1 ARG 5 HB3 0.03 0.03 0.10 -0.04 1.80 1.91 1s1iB1 ARG 5 HG2 0.03 0.02 0.04 -0.04 1.67 1.72 1s1iB1 ARG 5 HG3 0.10 0.02 -0.01 -0.04 1.67 1.74 1s1iB1 ARG 5 HD2 0.06 0.01 0.03 -0.04 3.22 3.28 1s1iB1 ARG 5 HD3 0.05 0.03 0.22 -0.04 3.22 3.48 1s1iB1 ASN 6 H 0.06 -0.39 -0.09 -0.55 8.53 7.56 1s1iB1 ASN 6 HA 0.07 0.15 0.58 -0.75 4.76 4.82 1s1iB1 ASN 6 HB2 0.05 -0.02 0.12 -0.04 2.88 2.99 1s1iB1 ASN 6 HB3 0.05 0.15 0.11 -0.04 2.79 3.06 1s1iB1 ASN 6 HD21 0.04 -0.06 -0.01 -0.04 7.03 6.96 1s1iB1 ASN 6 HD22 0.04 -0.00 -0.05 -0.04 7.74 7.69 1s1iB1 GLN 7 H 0.05 0.11 0.13 -0.55 8.47 8.22 1s1iB1 GLN 7 HA 0.04 0.17 0.49 -0.75 4.36 4.31 1s1iB1 GLN 7 HB2 0.02 0.09 0.07 -0.04 2.15 2.29 1s1iB1 GLN 7 HB3 0.03 -0.06 0.15 -0.04 2.02 2.10 1s1iB1 GLN 7 HG2 0.02 -0.01 0.03 -0.04 2.40 2.41 1s1iB1 GLN 7 HG3 0.03 -0.27 -0.02 -0.04 2.39 2.09 1s1iB1 GLN 7 HE21 0.01 0.03 -0.10 -0.04 6.97 6.87 1s1iB1 GLN 7 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.59 1s1iB1 ARG 8 H 0.05 -0.28 -0.16 -0.55 8.46 7.52 1s1iB1 ARG 8 HA 0.01 0.07 0.34 -0.75 4.34 4.00 1s1iB1 ARG 8 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 1s1iB1 ARG 8 HB3 0.04 -0.19 0.00 -0.04 1.80 1.62 1s1iB1 ARG 8 HG2 -0.04 0.11 -0.09 -0.04 1.67 1.61 1s1iB1 ARG 8 HG3 -0.02 -0.02 -0.06 -0.04 1.67 1.53 1s1iB1 ARG 8 HD2 0.00 0.08 -0.71 -0.04 3.22 2.56 1s1iB1 ARG 8 HD3 -0.11 -0.04 -0.17 -0.04 3.22 2.86 1s1iB1 LYS 9 H 0.15 -0.10 -0.74 -0.55 8.42 7.18 1s1iB1 LYS 9 HA 1.34 -0.03 0.08 -0.75 4.32 4.96 1s1iB1 LYS 9 HB2 0.34 -0.08 0.07 -0.04 1.87 2.16 1s1iB1 LYS 9 HB3 0.22 -0.06 0.02 -0.04 1.79 1.93 1s1iB1 LYS 9 HG2 0.10 0.44 0.02 -0.04 1.46 1.99 1s1iB1 LYS 9 HG3 0.10 -0.00 -0.66 -0.04 1.46 0.86 1s1iB1 LYS 9 HD2 0.05 -0.06 -0.05 -0.04 1.69 1.59 1s1iB1 LYS 9 HD3 0.07 -0.05 -0.02 -0.04 1.68 1.64 1s1iB1 LYS 9 HE2 0.05 -0.04 0.01 -0.04 2.99 2.98 1s1iB1 LYS 9 HE3 0.09 -0.03 0.05 -0.04 2.99 3.07 1s1iB1 GLY 10 H 0.01 0.09 0.11 -0.55 8.43 8.10 1s1iB1 GLY 10 HA2 -0.05 -0.06 0.39 -0.51 4.01 3.77 1s1iB1 GLY 10 HA3 -0.02 0.18 1.05 -0.51 4.01 4.71 1s1iB1 ALA 11 H -0.05 0.13 0.10 -0.55 8.40 8.03 1s1iB1 ALA 11 HA -0.04 -0.05 0.30 -0.75 4.34 3.79 1s1iB1 ALA 11 HB3 -0.03 -0.02 0.09 -0.04 1.41 1.41 1s1iB1 GLY 12 H 0.00 0.06 0.14 -0.55 8.43 8.08 1s1iB1 GLY 12 HA2 0.02 -0.06 0.28 -0.51 4.01 3.74 1s1iB1 GLY 12 HA3 0.04 0.22 0.76 -0.51 4.01 4.51 1s1iB1 SER 13 H 0.05 0.20 -0.02 -0.55 8.46 8.14 1s1iB1 SER 13 HA 0.07 0.22 0.83 -0.75 4.49 4.86 1s1iB1 SER 13 HB2 0.02 0.00 0.21 -0.04 3.95 4.14 1s1iB1 SER 13 HB3 0.01 0.02 0.11 -0.04 3.93 4.02 1s1iB1 ILE 14 H 0.23 0.29 -0.61 -0.55 8.25 7.61 1s1iB1 ILE 14 HA 0.03 0.17 0.65 -0.75 4.18 4.28 1s1iB1 ILE 14 HB -0.02 -0.17 0.04 -0.04 1.89 1.70 1s1iB1 ILE 14 HG12 0.03 -0.14 -0.44 -0.04 1.49 0.89 1s1iB1 ILE 14 HG13 -0.02 0.02 -0.08 -0.04 1.21 1.09 1s1iB1 ILE 14 HG23 0.03 0.02 -0.10 -0.04 0.93 0.84 1s1iB1 ILE 14 HD13 0.02 0.07 0.06 -0.04 0.88 0.99 1s1iB1 PHE 15 H 0.20 0.18 -0.06 -0.55 8.34 8.11 1s1iB1 PHE 15 HA 0.01 0.12 0.53 -0.75 4.62 4.53 1s1iB1 PHE 15 HB2 0.02 0.03 0.01 -0.04 3.15 3.17 1s1iB1 PHE 15 HB3 0.05 -0.01 -0.01 -0.04 3.06 3.05 1s1iB1 PHE 15 HD2 0.01 0.23 -0.04 -0.04 7.28 7.44 1s1iB1 PHE 15 HE2 0.01 0.28 -0.45 -0.04 7.38 7.18 1s1iB1 PHE 15 HZ 0.01 -0.05 0.17 -0.04 7.32 7.40 1s1iB1 THR 16 H -0.07 0.61 0.34 -0.55 8.28 8.61 1s1iB1 THR 16 HA -0.03 0.21 0.73 -0.75 4.39 4.55 1s1iB1 THR 16 HB -0.00 0.02 -0.13 -0.04 4.32 4.16 1s1iB1 THR 16 HG23 -0.21 0.02 -0.18 -0.04 1.22 0.81 1s1iB1 SER 17 H -0.06 0.12 0.03 -0.55 8.46 8.01 1s1iB1 SER 17 HA -0.05 0.42 1.07 -0.75 4.49 5.17 1s1iB1 SER 17 HB2 -0.00 0.11 0.14 -0.04 3.95 4.15 1s1iB1 SER 17 HB3 -0.03 -0.05 -0.06 -0.04 3.93 3.76 1s1iB1 HIS 18 H -0.27 0.05 -0.25 -0.55 8.41 7.39 1s1iB1 HIS 18 HA -0.02 -0.08 0.26 -0.75 4.63 4.04 1s1iB1 HIS 18 HB2 -0.04 0.30 -0.21 -0.04 3.26 3.28 1s1iB1 HIS 18 HB3 -0.02 -0.04 0.17 -0.04 3.20 3.26 1s1iB1 HIS 18 HD2 -0.12 -0.05 -0.77 -0.04 6.97 5.98 1s1iB1 HIS 18 HE1 -0.02 -0.06 0.04 -0.04 7.75 7.66 1s1iB1 THR 19 H -0.00 -0.06 -0.17 -0.55 8.28 7.49 1s1iB1 THR 19 HA 0.02 0.23 0.13 -0.75 4.39 4.03 1s1iB1 THR 19 HB -0.00 -0.07 0.01 -0.04 4.32 4.22 1s1iB1 THR 19 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 1s1iB1 ARG 20 H 0.03 -0.07 -0.24 -0.55 8.46 7.63 1s1iB1 ARG 20 HA 0.02 0.04 0.22 -0.75 4.34 3.87 1s1iB1 ARG 20 HB2 0.03 0.02 -0.00 -0.04 1.90 1.90 1s1iB1 ARG 20 HB3 0.02 -0.05 0.05 -0.04 1.80 1.78 1s1iB1 ARG 20 HG2 0.05 -0.12 -0.02 -0.04 1.67 1.54 1s1iB1 ARG 20 HG3 0.05 0.10 -0.09 -0.04 1.67 1.68 1s1iB1 ARG 20 HD2 0.05 0.01 -0.02 -0.04 3.22 3.22 1s1iB1 ARG 20 HD3 0.03 0.02 -0.03 -0.04 3.22 3.19 1s1iB1 LEU 21 H 0.07 0.01 -0.33 -0.55 8.37 7.57 1s1iB1 LEU 21 HA 0.03 0.05 0.69 -0.75 4.35 4.36 1s1iB1 LEU 21 HB2 0.03 0.07 0.21 -0.04 1.64 1.91 1s1iB1 LEU 21 HB3 0.00 -0.01 0.05 -0.04 1.64 1.65 1s1iB1 LEU 21 HG 0.00 -0.01 0.03 -0.04 1.64 1.62 1s1iB1 LEU 21 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 1s1iB1 LEU 21 HD23 0.08 -0.06 -0.03 -0.04 0.89 0.84 1s1iB1 ARG 22 H 0.02 0.34 0.29 -0.55 8.46 8.56 1s1iB1 ARG 22 HA 0.02 0.27 0.72 -0.75 4.34 4.60 1s1iB1 ARG 22 HB2 0.01 -0.13 0.20 -0.04 1.90 1.93 1s1iB1 ARG 22 HB3 0.02 0.15 -0.12 -0.04 1.80 1.81 1s1iB1 ARG 22 HG2 0.01 0.21 -0.23 -0.04 1.67 1.62 1s1iB1 ARG 22 HG3 0.01 -0.16 -0.03 -0.04 1.67 1.45 1s1iB1 ARG 22 HD2 0.02 0.31 0.01 -0.04 3.22 3.52 1s1iB1 ARG 22 HD3 0.02 -0.14 0.10 -0.04 3.22 3.16 1s1iB1 GLN 23 H 0.01 0.21 0.12 -0.55 8.47 8.26 1s1iB1 GLN 23 HA 0.02 0.14 0.87 -0.75 4.36 4.64 1s1iB1 GLN 23 HB2 0.01 0.13 0.08 -0.04 2.15 2.32 1s1iB1 GLN 23 HB3 0.01 -0.23 0.21 -0.04 2.02 1.98 1s1iB1 GLN 23 HG2 0.04 0.05 -0.04 -0.04 2.40 2.40 1s1iB1 GLN 23 HG3 0.03 -0.04 -0.00 -0.04 2.39 2.34 1s1iB1 GLN 23 HE21 0.04 -0.03 -0.28 -0.04 6.97 6.66 1s1iB1 GLN 23 HE22 0.04 -0.05 -0.17 -0.04 7.69 7.48 1s1iB1 GLY 24 H 0.01 0.08 0.12 -0.55 8.43 8.10 1s1iB1 GLY 24 HA2 0.01 0.03 0.39 -0.51 4.01 3.94 1s1iB1 GLY 24 HA3 0.02 0.04 0.32 -0.51 4.01 3.89 1s1iB1 ALA 25 H 0.01 0.07 0.17 -0.55 8.40 8.09 1s1iB1 ALA 25 HA -0.02 0.07 0.53 -0.75 4.34 4.17 1s1iB1 ALA 25 HB3 -0.00 0.00 0.07 -0.04 1.41 1.44 1s1iB1 ALA 26 H -0.05 0.07 0.14 -0.55 8.40 8.01 1s1iB1 ALA 26 HA -0.05 0.20 0.45 -0.75 4.34 4.19 1s1iB1 ALA 26 HB3 -0.17 -0.02 0.00 -0.04 1.41 1.18 1s1iB1 LYS 27 H 0.02 0.43 0.22 -0.55 8.42 8.54 1s1iB1 LYS 27 HA 0.01 0.02 0.58 -0.75 4.32 4.18 1s1iB1 LYS 27 HB2 0.03 0.07 -0.25 -0.04 1.87 1.68 1s1iB1 LYS 27 HB3 0.06 0.01 -0.11 -0.04 1.79 1.71 1s1iB1 LYS 27 HG2 0.05 -0.05 -0.02 -0.04 1.46 1.40 1s1iB1 LYS 27 HG3 0.06 0.25 0.03 -0.04 1.46 1.76 1s1iB1 LYS 27 HD2 0.03 -0.16 0.18 -0.04 1.69 1.70 1s1iB1 LYS 27 HD3 0.02 0.04 0.06 -0.04 1.68 1.76 1s1iB1 LYS 27 HE2 0.03 0.09 0.04 -0.04 2.99 3.12 1s1iB1 LYS 27 HE3 0.02 -0.16 0.12 -0.04 2.99 2.93 1s1iB1 LEU 28 H 0.07 0.04 0.11 -0.55 8.37 8.04 1s1iB1 LEU 28 HA 0.31 0.14 0.59 -0.75 4.35 4.63 1s1iB1 LEU 28 HB2 0.11 -0.04 0.07 -0.04 1.64 1.74 1s1iB1 LEU 28 HB3 0.06 -0.02 -0.06 -0.04 1.64 1.58 1s1iB1 LEU 28 HG 0.03 0.23 -0.15 -0.04 1.64 1.71 1s1iB1 LEU 28 HD13 0.06 0.01 0.05 -0.04 0.93 1.01 1s1iB1 LEU 28 HD23 0.02 -0.04 -0.06 -0.04 0.89 0.77 1s1iB1 ARG 29 H 0.03 0.13 0.07 -0.55 8.46 8.14 1s1iB1 ARG 29 HA 0.08 0.10 0.31 -0.75 4.34 4.08 1s1iB1 ARG 29 HB2 0.06 0.03 -0.04 -0.04 1.90 1.91 1s1iB1 ARG 29 HB3 -0.03 0.02 0.01 -0.04 1.80 1.76 1s1iB1 ARG 29 HG2 -0.03 -0.11 -0.12 -0.04 1.67 1.37 1s1iB1 ARG 29 HG3 -0.07 0.07 -0.24 -0.04 1.67 1.39 1s1iB1 ARG 29 HD2 -0.16 0.00 -0.15 -0.04 3.22 2.88 1s1iB1 ARG 29 HD3 -0.22 0.03 -0.11 -0.04 3.22 2.87 1s1iB1 THR 30 H 0.09 0.11 0.12 -0.55 8.28 8.04 1s1iB1 THR 30 HA 0.04 0.02 0.23 -0.75 4.39 3.93 1s1iB1 THR 30 HB 0.06 0.07 0.10 -0.04 4.32 4.51 1s1iB1 THR 30 HG23 0.09 0.00 -0.06 -0.04 1.22 1.21 1s1iB1 LEU 31 H 0.01 0.12 0.18 -0.55 8.37 8.13 1s1iB1 LEU 31 HA 0.03 0.08 0.35 -0.75 4.35 4.06 1s1iB1 LEU 31 HB2 -0.02 0.08 0.03 -0.04 1.64 1.69 1s1iB1 LEU 31 HB3 -0.00 -0.09 -0.02 -0.04 1.64 1.49 1s1iB1 LEU 31 HG -0.01 0.07 -0.07 -0.04 1.64 1.59 1s1iB1 LEU 31 HD13 -0.01 0.00 0.06 -0.04 0.93 0.94 1s1iB1 LEU 31 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.76 1s1iB1 ASP 32 H 0.02 0.06 -0.12 -0.55 8.40 7.81 1s1iB1 ASP 32 HA 0.08 0.04 0.10 -0.75 4.63 4.09 1s1iB1 ASP 32 HB2 0.07 0.25 0.43 -0.04 2.71 3.42 1s1iB1 ASP 32 HB3 0.09 -0.29 0.26 -0.04 2.70 2.72 1s1iB1 TYR 33 H 0.17 0.17 0.13 -0.55 8.29 8.21 1s1iB1 TYR 33 HA 0.01 0.19 0.68 -0.75 4.56 4.67 1s1iB1 TYR 33 HB2 0.01 -0.03 0.08 -0.04 3.06 3.08 1s1iB1 TYR 33 HB3 0.01 -0.00 0.02 -0.04 2.98 2.96 1s1iB1 TYR 33 HD2 0.00 -0.02 0.05 -0.04 7.15 7.15 1s1iB1 TYR 33 HE2 0.00 -0.01 0.01 -0.04 6.85 6.81 1s1iB1 ALA 34 H 0.08 -0.09 -0.33 -0.55 8.40 7.52 1s1iB1 ALA 34 HA 0.08 0.08 0.41 -0.75 4.34 4.16 1s1iB1 ALA 34 HB3 0.06 0.01 0.05 -0.04 1.41 1.48 1s1iB1 GLU 35 H -0.06 0.07 0.11 -0.55 8.60 8.18 1s1iB1 GLU 35 HA -0.11 0.14 0.51 -0.75 4.29 4.07 1s1iB1 GLU 35 HB2 -0.21 0.05 -0.06 -0.04 2.09 1.82 1s1iB1 GLU 35 HB3 -0.11 0.03 0.07 -0.04 1.99 1.94 1s1iB1 GLU 35 HG2 -0.22 -0.06 0.11 -0.04 2.34 2.13 1s1iB1 GLU 35 HG3 -1.10 -0.05 -0.17 -0.04 2.34 0.99 1s1iB1 ARG 36 H -0.13 0.21 0.06 -0.55 8.46 8.05 1s1iB1 ARG 36 HA -0.07 0.20 0.64 -0.75 4.34 4.36 1s1iB1 ARG 36 HB2 -0.07 -0.00 0.21 -0.04 1.90 1.99 1s1iB1 ARG 36 HB3 -0.05 -0.04 0.06 -0.04 1.80 1.73 1s1iB1 ARG 36 HG2 -0.06 -0.01 0.03 -0.04 1.67 1.59 1s1iB1 ARG 36 HG3 -0.06 0.09 -0.11 -0.04 1.67 1.55 1s1iB1 ARG 36 HD2 -0.10 -0.00 0.10 -0.04 3.22 3.18 1s1iB1 ARG 36 HD3 -0.08 -0.02 0.10 -0.04 3.22 3.18 1s1iB1 HIS 37 H -0.08 0.34 0.09 -0.55 8.41 8.21 1s1iB1 HIS 37 HA -0.00 0.12 0.47 -0.75 4.63 4.46 1s1iB1 HIS 37 HB2 0.26 -0.16 0.12 -0.04 3.26 3.44 1s1iB1 HIS 37 HB3 0.31 0.06 0.07 -0.04 3.20 3.61 1s1iB1 HIS 37 HD2 0.11 0.05 0.08 -0.04 6.97 7.16 1s1iB1 HIS 37 HE1 0.05 -0.01 -0.01 -0.04 7.75 7.74 1s1iB1 GLY 38 H -0.00 0.07 -0.11 -0.55 8.43 7.84 1s1iB1 GLY 38 HA2 -0.08 0.00 0.43 -0.51 4.01 3.86 1s1iB1 GLY 38 HA3 -0.20 0.02 0.69 -0.51 4.01 4.02 1s1iB1 TYR 39 H 0.07 -0.09 -0.11 -0.55 8.29 7.61 1s1iB1 TYR 39 HA -0.05 0.28 0.71 -0.75 4.56 4.74 1s1iB1 TYR 39 HB2 0.00 -0.07 0.21 -0.04 3.06 3.16 1s1iB1 TYR 39 HB3 -0.06 0.01 0.10 -0.04 2.98 2.99 1s1iB1 TYR 39 HD2 -0.06 -0.03 -0.02 -0.04 7.15 6.99 1s1iB1 TYR 39 HE2 -0.06 -0.01 -0.04 -0.04 6.85 6.70 1s1iB1 ILE 40 H 0.02 0.69 -0.12 -0.55 8.25 8.29 1s1iB1 ILE 40 HA 0.05 0.11 0.93 -0.75 4.18 4.51 1s1iB1 ILE 40 HB -0.01 0.11 0.13 -0.04 1.89 2.08 1s1iB1 ILE 40 HG12 0.04 0.04 -0.02 -0.04 1.49 1.50 1s1iB1 ILE 40 HG13 0.08 0.06 -0.03 -0.04 1.21 1.28 1s1iB1 ILE 40 HG23 -0.08 0.01 -0.11 -0.04 0.93 0.70 1s1iB1 ILE 40 HD13 0.04 -0.06 -0.41 -0.04 0.88 0.42 1s1iB1 ARG 41 H -0.05 0.13 0.14 -0.55 8.46 8.13 1s1iB1 ARG 41 HA 0.03 0.38 1.35 -0.75 4.34 5.35 1s1iB1 ARG 41 HB2 0.03 -0.06 0.23 -0.04 1.90 2.07 1s1iB1 ARG 41 HB3 -0.06 -0.04 -0.06 -0.04 1.80 1.60 1s1iB1 ARG 41 HG2 -0.16 0.16 -0.04 -0.04 1.67 1.59 1s1iB1 ARG 41 HG3 -0.10 -0.05 -0.00 -0.04 1.67 1.48 1s1iB1 ARG 41 HD2 -0.05 -0.04 -0.06 -0.04 3.22 3.03 1s1iB1 ARG 41 HD3 -0.11 -0.02 0.04 -0.04 3.22 3.10 1s1iB1 GLY 42 H 0.03 0.40 0.44 -0.55 8.43 8.75 1s1iB1 GLY 42 HA2 -0.15 0.10 0.62 -0.51 4.01 4.07 1s1iB1 GLY 42 HA3 -0.09 0.02 0.52 -0.51 4.01 3.94 1s1iB1 ILE 43 H 0.02 0.04 0.34 -0.55 8.25 8.11 1s1iB1 ILE 43 HA 0.00 0.32 0.95 -0.75 4.18 4.70 1s1iB1 ILE 43 HB -0.03 0.05 -0.02 -0.04 1.89 1.85 1s1iB1 ILE 43 HG12 0.06 0.01 -0.05 -0.04 1.49 1.46 1s1iB1 ILE 43 HG13 0.09 -0.13 0.07 -0.04 1.21 1.20 1s1iB1 ILE 43 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.69 1s1iB1 ILE 43 HD13 0.04 0.02 -0.47 -0.04 0.88 0.44 1s1iB1 VAL 44 H -0.01 0.21 0.09 -0.55 8.24 7.99 1s1iB1 VAL 44 HA 0.02 0.35 1.09 -0.75 4.13 4.84 1s1iB1 VAL 44 HB 0.01 0.13 0.27 -0.04 2.12 2.49 1s1iB1 VAL 44 HG13 0.02 0.02 -0.23 -0.04 0.97 0.74 1s1iB1 VAL 44 HG23 -0.00 -0.02 -0.12 -0.04 0.95 0.76 1s1iB1 LYS 45 H 0.05 0.20 -0.20 -0.55 8.42 7.92 1s1iB1 LYS 45 HA 0.03 0.15 0.72 -0.75 4.32 4.47 1s1iB1 LYS 45 HB2 0.05 -0.05 0.02 -0.04 1.87 1.86 1s1iB1 LYS 45 HB3 0.05 0.04 0.11 -0.04 1.79 1.95 1s1iB1 LYS 45 HG2 0.03 -0.01 -0.13 -0.04 1.46 1.31 1s1iB1 LYS 45 HG3 0.03 -0.04 0.06 -0.04 1.46 1.47 1s1iB1 LYS 45 HD2 0.04 0.06 0.01 -0.04 1.69 1.76 1s1iB1 LYS 45 HD3 0.03 -0.05 -0.00 -0.04 1.68 1.62 1s1iB1 LYS 45 HE2 0.05 0.02 -0.03 -0.04 2.99 3.00 1s1iB1 LYS 45 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 1s1iB1 GLN 46 H 0.03 0.07 0.26 -0.55 8.47 8.28 1s1iB1 GLN 46 HA 0.03 -0.07 0.38 -0.75 4.36 3.95 1s1iB1 GLN 46 HB2 0.03 0.02 0.08 -0.04 2.15 2.24 1s1iB1 GLN 46 HB3 0.03 -0.06 0.00 -0.04 2.02 1.95 1s1iB1 GLN 46 HG2 0.03 0.07 -0.54 -0.04 2.40 1.92 1s1iB1 GLN 46 HG3 0.03 0.03 -0.12 -0.04 2.39 2.29 1s1iB1 GLN 46 HE21 0.03 -0.05 0.00 -0.04 6.97 6.91 1s1iB1 GLN 46 HE22 0.04 0.07 0.01 -0.04 7.69 7.76 1s1iB1 ILE 47 H 0.02 0.23 0.21 -0.55 8.25 8.16 1s1iB1 ILE 47 HA 0.02 0.20 0.91 -0.75 4.18 4.56 1s1iB1 ILE 47 HB -0.01 0.02 -0.36 -0.04 1.89 1.50 1s1iB1 ILE 47 HG12 0.01 -0.00 -0.27 -0.04 1.49 1.18 1s1iB1 ILE 47 HG13 -0.02 0.02 -0.11 -0.04 1.21 1.05 1s1iB1 ILE 47 HG23 -0.01 -0.03 -0.27 -0.04 0.93 0.58 1s1iB1 ILE 47 HD13 0.01 -0.03 0.09 -0.04 0.88 0.91 1s1iB1 VAL 48 H 0.02 0.99 0.33 -0.55 8.24 9.03 1s1iB1 VAL 48 HA 0.04 0.10 0.91 -0.75 4.13 4.43 1s1iB1 VAL 48 HB 0.06 -0.07 0.10 -0.04 2.12 2.16 1s1iB1 VAL 48 HG13 0.03 -0.01 -0.23 -0.04 0.97 0.72 1s1iB1 VAL 48 HG23 0.04 0.09 -0.08 -0.04 0.95 0.96 1s1iB1 HIS 49 H 0.14 0.10 0.14 -0.55 8.41 8.24 1s1iB1 HIS 49 HA -0.01 0.02 0.24 -0.75 4.63 4.13 1s1iB1 HIS 49 HB2 -0.00 0.03 0.11 -0.04 3.26 3.36 1s1iB1 HIS 49 HB3 -0.00 0.04 0.01 -0.04 3.20 3.20 1s1iB1 HIS 49 HD2 -0.00 0.07 -0.02 -0.04 6.97 6.98 1s1iB1 HIS 49 HE1 -0.02 0.11 0.01 -0.04 7.75 7.80 1s1iB1 ASP 50 H -0.89 0.03 -0.10 -0.55 8.40 6.89 1s1iB1 ASP 50 HA -0.02 0.57 1.68 -0.75 4.63 6.12 1s1iB1 ASP 50 HB2 -0.17 -0.11 -0.11 -0.04 2.71 2.29 1s1iB1 ASP 50 HB3 -0.08 0.03 0.03 -0.04 2.70 2.65 1s1iB1 SER 51 H -0.27 -0.03 -0.10 -0.55 8.46 7.51 1s1iB1 SER 51 HA 0.24 -0.00 0.24 -0.75 4.49 4.21 1s1iB1 SER 51 HB2 0.08 0.07 -0.24 -0.04 3.95 3.82 1s1iB1 SER 51 HB3 0.05 0.14 0.05 -0.04 3.93 4.14 1s1iB1 GLY 52 H -0.06 0.07 -0.34 -0.55 8.43 7.56 1s1iB1 GLY 52 HA2 -0.02 0.19 0.48 -0.51 4.01 4.15 1s1iB1 GLY 52 HA3 -0.04 0.04 0.32 -0.51 4.01 3.82 1s1iB1 ARG 53 H -0.09 0.14 -0.09 -0.55 8.46 7.87 1s1iB1 ARG 53 HA -0.07 0.12 0.49 -0.75 4.34 4.12 1s1iB1 ARG 53 HB2 -0.09 -0.14 0.22 -0.04 1.90 1.84 1s1iB1 ARG 53 HB3 -0.09 0.07 0.07 -0.04 1.80 1.82 1s1iB1 ARG 53 HG2 -0.12 0.39 0.09 -0.04 1.67 1.99 1s1iB1 ARG 53 HG3 -0.11 0.05 -0.03 -0.04 1.67 1.54 1s1iB1 ARG 53 HD2 -0.22 -0.33 -0.10 -0.04 3.22 2.53 1s1iB1 ARG 53 HD3 -0.27 0.07 -0.30 -0.04 3.22 2.68 1s1iB1 GLY 54 H -0.10 0.06 0.20 -0.55 8.43 8.04 1s1iB1 GLY 54 HA2 -0.13 0.06 0.21 -0.51 4.01 3.64 1s1iB1 GLY 54 HA3 -0.07 0.10 0.44 -0.51 4.01 3.97 1s1iB1 ALA 55 H -0.14 0.03 0.21 -0.55 8.40 7.96 1s1iB1 ALA 55 HA -0.09 0.24 0.99 -0.75 4.34 4.72 1s1iB1 ALA 55 HB3 -0.06 0.01 -0.13 -0.04 1.41 1.19 1s1iB1 PRO 56 HA -0.10 0.08 0.26 -0.51 4.44 4.17 1s1iB1 PRO 56 HB2 -0.02 0.00 -0.23 -0.04 2.28 2.00 1s1iB1 PRO 56 HB3 -0.00 -0.01 -1.09 -0.04 2.02 0.88 1s1iB1 PRO 56 HG2 0.02 0.06 -0.07 -0.04 2.03 2.00 1s1iB1 PRO 56 HG3 0.01 -0.12 -0.10 -0.04 2.03 1.77 1s1iB1 PRO 56 HD2 -0.04 0.15 0.17 -0.04 3.68 3.93 1s1iB1 PRO 56 HD3 -0.11 0.19 0.03 -0.04 3.65 3.71 1s1iB1 LEU 57 H -0.03 0.84 0.31 -0.55 8.37 8.95 1s1iB1 LEU 57 HA -0.03 0.02 1.09 -0.75 4.35 4.68 1s1iB1 LEU 57 HB2 -0.02 -0.03 0.05 -0.04 1.64 1.59 1s1iB1 LEU 57 HB3 -0.01 0.32 0.13 -0.04 1.64 2.04 1s1iB1 LEU 57 HG -0.08 -0.04 -0.16 -0.04 1.64 1.33 1s1iB1 LEU 57 HD13 -0.10 -0.03 -0.31 -0.04 0.93 0.44 1s1iB1 LEU 57 HD23 -0.10 0.05 0.17 -0.04 0.89 0.97 1s1iB1 ALA 58 H 0.04 0.16 0.22 -0.55 8.40 8.28 1s1iB1 ALA 58 HA 0.02 0.02 0.77 -0.75 4.34 4.40 1s1iB1 ALA 58 HB3 0.04 0.02 -0.05 -0.04 1.41 1.38 1s1iB1 LYS 59 H 0.04 0.97 0.32 -0.55 8.42 9.19 1s1iB1 LYS 59 HA 0.05 0.05 0.56 -0.75 4.32 4.22 1s1iB1 LYS 59 HB2 0.04 0.64 0.23 -0.04 1.87 2.74 1s1iB1 LYS 59 HB3 0.05 -0.09 0.04 -0.04 1.79 1.74 1s1iB1 LYS 59 HG2 0.04 0.16 0.03 -0.04 1.46 1.64 1s1iB1 LYS 59 HG3 0.04 -0.19 -0.21 -0.04 1.46 1.06 1s1iB1 LYS 59 HD2 0.03 -0.09 -0.22 -0.04 1.69 1.37 1s1iB1 LYS 59 HD3 0.03 0.03 -0.14 -0.04 1.68 1.57 1s1iB1 LYS 59 HE2 0.03 -0.11 -0.10 -0.04 2.99 2.77 1s1iB1 LYS 59 HE3 0.04 0.02 0.00 -0.04 2.99 3.01 1s1iB1 VAL 60 H 0.05 0.11 0.25 -0.55 8.24 8.10 1s1iB1 VAL 60 HA 0.02 0.23 0.82 -0.75 4.13 4.45 1s1iB1 VAL 60 HB -0.00 -0.02 -0.01 -0.04 2.12 2.05 1s1iB1 VAL 60 HG13 -0.06 -0.10 -0.11 -0.04 0.97 0.65 1s1iB1 VAL 60 HG23 -0.00 0.04 -0.31 -0.04 0.95 0.64 1s1iB1 VAL 61 H 0.05 -0.08 0.22 -0.55 8.24 7.87 1s1iB1 VAL 61 HA 0.19 0.29 0.94 -0.75 4.13 4.79 1s1iB1 VAL 61 HB 0.17 0.07 0.03 -0.04 2.12 2.35 1s1iB1 VAL 61 HG13 0.09 -0.52 0.27 -0.04 0.97 0.76 1s1iB1 VAL 61 HG23 0.40 0.02 0.00 -0.04 0.95 1.33 1s1iB1 PHE 62 H -0.03 0.10 0.41 -0.55 8.34 8.27 1s1iB1 PHE 62 HA -0.27 0.09 0.65 -0.75 4.62 4.32 1s1iB1 PHE 62 HB2 0.68 0.39 0.17 -0.04 3.15 4.36 1s1iB1 PHE 62 HB3 0.27 0.15 -0.32 -0.04 3.06 3.12 1s1iB1 PHE 62 HD2 0.12 -0.06 -0.56 -0.04 7.28 6.74 1s1iB1 PHE 62 HE2 0.07 0.02 -0.09 -0.04 7.38 7.34 1s1iB1 PHE 62 HZ 0.06 -0.04 -0.09 -0.04 7.32 7.21 1s1iB1 ARG 63 H 0.69 0.44 0.14 -0.55 8.46 9.18 1s1iB1 ARG 63 HA -0.30 0.04 0.53 -0.75 4.34 3.85 1s1iB1 ARG 63 HB2 -0.01 -0.07 0.14 -0.04 1.90 1.92 1s1iB1 ARG 63 HB3 0.25 -0.20 0.26 -0.04 1.80 2.07 1s1iB1 ARG 63 HG2 0.08 0.00 -0.13 -0.04 1.67 1.57 1s1iB1 ARG 63 HG3 -0.02 -0.02 0.06 -0.04 1.67 1.66 1s1iB1 ARG 63 HD2 0.07 0.03 0.18 -0.04 3.22 3.46 1s1iB1 ARG 63 HD3 0.12 -0.04 0.09 -0.04 3.22 3.35 1s1iB1 ASP 64 H 0.48 0.11 0.17 -0.55 8.40 8.61 1s1iB1 ASP 64 HA 0.22 0.14 0.77 -0.75 4.63 5.01 1s1iB1 ASP 64 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 1s1iB1 ASP 64 HB3 0.01 0.06 0.20 -0.04 2.70 2.93 1s1iB1 PRO 65 HA -0.13 0.06 0.49 -0.51 4.44 4.35 1s1iB1 PRO 65 HB2 -0.03 0.00 0.08 -0.04 2.28 2.28 1s1iB1 PRO 65 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 1s1iB1 PRO 65 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 1s1iB1 PRO 65 HG3 -0.04 0.05 0.00 -0.04 2.03 2.00 1s1iB1 PRO 65 HD2 0.02 0.08 0.23 -0.04 3.68 3.96 1s1iB1 PRO 65 HD3 0.10 0.17 0.08 -0.04 3.65 3.96 1s1iB1 TYR 66 H -0.06 0.18 0.04 -0.55 8.29 7.90 1s1iB1 TYR 66 HA -0.07 0.09 0.68 -0.75 4.56 4.50 1s1iB1 TYR 66 HB2 0.14 0.55 0.46 -0.04 3.06 4.17 1s1iB1 TYR 66 HB3 0.00 -0.21 0.31 -0.04 2.98 3.04 1s1iB1 TYR 66 HD2 0.17 0.03 0.02 -0.04 7.15 7.33 1s1iB1 TYR 66 HE2 0.08 -0.20 0.04 -0.04 6.85 6.72 1s1iB1 LYS 67 H 0.09 0.15 0.19 -0.55 8.42 8.31 1s1iB1 LYS 67 HA -0.48 0.05 0.57 -0.75 4.32 3.71 1s1iB1 LYS 67 HB2 0.00 0.06 0.20 -0.04 1.87 2.10 1s1iB1 LYS 67 HB3 -0.04 -0.25 0.24 -0.04 1.79 1.70 1s1iB1 LYS 67 HG2 -0.01 0.01 -0.04 -0.04 1.46 1.39 1s1iB1 LYS 67 HG3 0.00 0.01 -1.62 -0.04 1.46 -0.19 1s1iB1 LYS 67 HD2 -0.08 -0.04 -0.01 -0.04 1.69 1.51 1s1iB1 LYS 67 HD3 -0.27 0.06 -0.15 -0.04 1.68 1.28 1s1iB1 LYS 67 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1s1iB1 LYS 67 HE3 0.01 0.15 -0.02 -0.04 2.99 3.09 1s1iB1 TYR 68 H -0.14 0.20 0.24 -0.55 8.29 8.04 1s1iB1 TYR 68 HA -0.07 0.17 0.33 -0.75 4.56 4.24 1s1iB1 TYR 68 HB2 -0.01 -0.08 0.15 -0.04 3.06 3.07 1s1iB1 TYR 68 HB3 -0.05 -0.14 0.21 -0.04 2.98 2.96 1s1iB1 TYR 68 HD2 -0.05 -0.00 0.04 -0.04 7.15 7.10 1s1iB1 TYR 68 HE2 -0.03 -0.03 -0.00 -0.04 6.85 6.75 1s1iB1 ARG 69 H 0.17 0.08 0.13 -0.55 8.46 8.28 1s1iB1 ARG 69 HA 0.06 0.07 0.33 -0.75 4.34 4.05 1s1iB1 ARG 69 HB2 0.04 -0.01 0.15 -0.04 1.90 2.04 1s1iB1 ARG 69 HB3 0.04 -0.06 0.09 -0.04 1.80 1.83 1s1iB1 ARG 69 HG2 0.03 0.01 -0.06 -0.04 1.67 1.61 1s1iB1 ARG 69 HG3 0.03 0.02 0.05 -0.04 1.67 1.73 1s1iB1 ARG 69 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1s1iB1 ARG 69 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1s1iB1 LEU 70 H 0.12 0.01 -0.08 -0.55 8.37 7.87 1s1iB1 LEU 70 HA 0.06 0.11 0.67 -0.75 4.35 4.44 1s1iB1 LEU 70 HB2 0.06 -0.02 0.08 -0.04 1.64 1.72 1s1iB1 LEU 70 HB3 0.14 -0.06 0.06 -0.04 1.64 1.74 1s1iB1 LEU 70 HG 0.07 0.03 -0.34 -0.04 1.64 1.37 1s1iB1 LEU 70 HD13 0.04 0.01 0.02 -0.04 0.93 0.96 1s1iB1 LEU 70 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.85 1s1iB1 ARG 71 H 0.05 0.15 0.10 -0.55 8.46 8.22 1s1iB1 ARG 71 HA 0.05 0.19 0.80 -0.75 4.34 4.62 1s1iB1 ARG 71 HB2 0.05 -0.04 0.19 -0.04 1.90 2.06 1s1iB1 ARG 71 HB3 0.05 0.03 0.06 -0.04 1.80 1.90 1s1iB1 ARG 71 HG2 0.06 0.59 -0.10 -0.04 1.67 2.17 1s1iB1 ARG 71 HG3 0.06 0.15 0.06 -0.04 1.67 1.89 1s1iB1 ARG 71 HD2 0.06 -0.10 -0.01 -0.04 3.22 3.13 1s1iB1 ARG 71 HD3 0.05 -0.06 0.03 -0.04 3.22 3.19 1s1iB1 GLU 72 H 0.02 0.14 0.08 -0.55 8.60 8.28 1s1iB1 GLU 72 HA 0.04 0.30 0.82 -0.75 4.29 4.69 1s1iB1 GLU 72 HB2 0.03 -0.02 0.20 -0.04 2.09 2.27 1s1iB1 GLU 72 HB3 0.04 0.04 -0.11 -0.04 1.99 1.91 1s1iB1 GLU 72 HG2 0.04 -0.02 -0.03 -0.04 2.34 2.30 1s1iB1 GLU 72 HG3 0.03 -0.00 0.10 -0.04 2.34 2.42 1s1iB1 GLU 73 H 0.04 0.24 -0.03 -0.55 8.60 8.30 1s1iB1 GLU 73 HA 0.05 0.17 0.86 -0.75 4.29 4.61 1s1iB1 GLU 73 HB2 0.06 -0.14 0.18 -0.04 2.09 2.14 1s1iB1 GLU 73 HB3 0.05 -0.01 0.22 -0.04 1.99 2.21 1s1iB1 GLU 73 HG2 0.00 -0.00 -0.05 -0.04 2.34 2.25 1s1iB1 GLU 73 HG3 0.06 0.03 -0.14 -0.04 2.34 2.25 1s1iB1 ILE 74 H 0.05 0.29 -0.23 -0.55 8.25 7.82 1s1iB1 ILE 74 HA 0.06 0.26 0.37 -0.75 4.18 4.12 1s1iB1 ILE 74 HB 0.02 -0.03 -0.01 -0.04 1.89 1.83 1s1iB1 ILE 74 HG12 0.02 -0.02 -0.01 -0.04 1.49 1.44 1s1iB1 ILE 74 HG13 0.03 0.08 -0.14 -0.04 1.21 1.14 1s1iB1 ILE 74 HG23 -0.01 -0.01 -0.27 -0.04 0.93 0.60 1s1iB1 ILE 74 HD13 0.03 -0.10 -0.13 -0.04 0.88 0.64 1s1iB1 PHE 75 H 0.12 0.70 0.28 -0.55 8.34 8.89 1s1iB1 PHE 75 HA -0.01 0.15 0.86 -0.75 4.62 4.87 1s1iB1 PHE 75 HB2 -0.02 0.04 -0.22 -0.04 3.15 2.91 1s1iB1 PHE 75 HB3 -0.02 -0.02 -0.15 -0.04 3.06 2.83 1s1iB1 PHE 75 HD2 -0.02 0.03 -0.17 -0.04 7.28 7.08 1s1iB1 PHE 75 HE2 -0.02 -0.06 0.02 -0.04 7.38 7.28 1s1iB1 PHE 75 HZ -0.02 0.02 -0.00 -0.04 7.32 7.27 1s1iB1 ILE 76 H -1.68 0.14 0.07 -0.55 8.25 6.23 1s1iB1 ILE 76 HA -0.22 0.10 0.57 -0.75 4.18 3.89 1s1iB1 ILE 76 HB -0.37 -0.03 0.05 -0.04 1.89 1.50 1s1iB1 ILE 76 HG12 -0.12 0.02 -0.29 -0.04 1.49 1.05 1s1iB1 ILE 76 HG13 -0.14 0.02 -0.01 -0.04 1.21 1.04 1s1iB1 ILE 76 HG23 -0.66 -0.02 0.03 -0.04 0.93 0.25 1s1iB1 ILE 76 HD13 -0.12 0.07 -0.01 -0.04 0.88 0.77 1s1iB1 ALA 77 H -0.04 0.24 0.34 -0.55 8.40 8.40 1s1iB1 ALA 77 HA 0.13 0.10 0.66 -0.75 4.34 4.47 1s1iB1 ALA 77 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 1s1iB1 ASN 78 H 0.05 0.08 0.11 -0.55 8.53 8.22 1s1iB1 ASN 78 HA 0.01 0.14 0.23 -0.75 4.76 4.39 1s1iB1 ASN 78 HB2 0.02 -0.16 0.10 -0.04 2.88 2.80 1s1iB1 ASN 78 HB3 0.02 0.39 -0.13 -0.04 2.79 3.02 1s1iB1 ASN 78 HD21 0.06 0.00 -0.10 -0.04 7.03 6.95 1s1iB1 ASN 78 HD22 0.02 0.03 -0.19 -0.04 7.74 7.55 1s1iB1 GLU 79 H -0.02 -0.00 -0.34 -0.55 8.60 7.69 1s1iB1 GLU 79 HA -0.01 0.14 0.54 -0.75 4.29 4.21 1s1iB1 GLU 79 HB2 -0.00 -0.03 -0.06 -0.04 2.09 1.96 1s1iB1 GLU 79 HB3 0.01 0.24 -0.21 -0.04 1.99 1.98 1s1iB1 GLU 79 HG2 0.00 -0.06 -0.27 -0.04 2.34 1.97 1s1iB1 GLU 79 HG3 -0.01 -0.57 0.07 -0.04 2.34 1.80 1s1iB1 GLY 80 H -0.02 0.24 0.01 -0.55 8.43 8.11 1s1iB1 GLY 80 HA2 -0.15 0.21 0.86 -0.51 4.01 4.43 1s1iB1 GLY 80 HA3 -0.02 0.03 0.31 -0.51 4.01 3.83 1s1iB1 VAL 81 H -0.21 0.40 0.06 -0.55 8.24 7.94 1s1iB1 VAL 81 HA -0.02 0.20 0.70 -0.75 4.13 4.26 1s1iB1 VAL 81 HB -0.02 0.14 0.03 -0.04 2.12 2.23 1s1iB1 VAL 81 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 1s1iB1 VAL 81 HG23 -0.05 -0.01 -0.15 -0.04 0.95 0.70 1s1iB1 HIS 82 H 0.06 0.17 0.08 -0.55 8.41 8.17 1s1iB1 HIS 82 HA 0.00 0.34 1.20 -0.75 4.63 5.42 1s1iB1 HIS 82 HB2 -0.01 0.03 -0.02 -0.04 3.26 3.21 1s1iB1 HIS 82 HB3 -0.01 -0.28 0.21 -0.04 3.20 3.07 1s1iB1 HIS 82 HD2 0.00 -0.02 0.04 -0.04 6.97 6.95 1s1iB1 HIS 82 HE1 0.00 0.01 -0.09 -0.04 7.75 7.63 1s1iB1 THR 83 H 0.17 0.10 0.17 -0.55 8.28 8.18 1s1iB1 THR 83 HA 0.04 0.17 0.57 -0.75 4.39 4.41 1s1iB1 THR 83 HB 0.04 -0.03 0.13 -0.04 4.32 4.42 1s1iB1 THR 83 HG23 0.02 -0.03 0.02 -0.04 1.22 1.20 1s1iB1 GLY 84 H 0.02 0.03 -0.17 -0.55 8.43 7.77 1s1iB1 GLY 84 HA2 -0.04 0.33 1.11 -0.51 4.01 4.90 1s1iB1 GLY 84 HA3 -0.06 -0.02 0.35 -0.51 4.01 3.77 1s1iB1 GLN 85 H -0.02 0.34 -0.14 -0.55 8.47 8.11 1s1iB1 GLN 85 HA -0.17 0.41 1.48 -0.75 4.36 5.32 1s1iB1 GLN 85 HB2 0.01 0.02 0.18 -0.04 2.15 2.32 1s1iB1 GLN 85 HB3 0.01 -0.10 -0.04 -0.04 2.02 1.85 1s1iB1 GLN 85 HG2 0.04 -0.37 0.06 -0.04 2.40 2.09 1s1iB1 GLN 85 HG3 0.02 0.20 -0.17 -0.04 2.39 2.40 1s1iB1 GLN 85 HE21 0.04 0.04 0.04 -0.04 6.97 7.05 1s1iB1 GLN 85 HE22 0.06 -0.18 0.05 -0.04 7.69 7.59 1s1iB1 PHE 86 H -0.10 0.08 0.16 -0.55 8.34 7.92 1s1iB1 PHE 86 HA 0.03 0.08 0.43 -0.75 4.62 4.40 1s1iB1 PHE 86 HB2 0.17 -0.01 0.03 -0.04 3.15 3.29 1s1iB1 PHE 86 HB3 0.20 0.04 0.02 -0.04 3.06 3.28 1s1iB1 PHE 86 HD2 0.04 0.02 0.03 -0.04 7.28 7.33 1s1iB1 PHE 86 HE2 -0.00 -0.01 -0.00 -0.04 7.38 7.33 1s1iB1 PHE 86 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.26 1s1iB1 ILE 87 H 0.18 0.46 0.40 -0.55 8.25 8.74 1s1iB1 ILE 87 HA -0.10 0.23 0.80 -0.75 4.18 4.36 1s1iB1 ILE 87 HB -0.06 -0.01 -0.03 -0.04 1.89 1.76 1s1iB1 ILE 87 HG12 -0.21 -0.12 -0.32 -0.04 1.49 0.79 1s1iB1 ILE 87 HG13 -0.19 0.72 0.24 -0.04 1.21 1.94 1s1iB1 ILE 87 HG23 -0.05 0.03 -0.07 -0.04 0.93 0.80 1s1iB1 ILE 87 HD13 -0.30 -0.06 -0.12 -0.04 0.88 0.36 1s1iB1 TYR 88 H -0.50 0.26 0.19 -0.55 8.29 7.69 1s1iB1 TYR 88 HA -0.10 0.26 1.15 -0.75 4.56 5.12 1s1iB1 TYR 88 HB2 -0.08 0.17 0.14 -0.04 3.06 3.25 1s1iB1 TYR 88 HB3 -0.07 -0.02 0.19 -0.04 2.98 3.04 1s1iB1 TYR 88 HD2 -0.06 0.06 -0.16 -0.04 7.15 6.95 1s1iB1 TYR 88 HE2 -0.05 -0.19 0.01 -0.04 6.85 6.57 1s1iB1 ALA 89 H 0.01 0.42 0.24 -0.55 8.40 8.52 1s1iB1 ALA 89 HA -0.08 0.28 0.89 -0.75 4.34 4.67 1s1iB1 ALA 89 HB3 -0.08 -0.04 -0.04 -0.04 1.41 1.21 1s1iB1 GLY 90 H -0.04 0.44 0.15 -0.55 8.43 8.44 1s1iB1 GLY 90 HA2 -0.04 -0.08 0.21 -0.51 4.01 3.59 1s1iB1 GLY 90 HA3 -0.05 0.06 0.92 -0.51 4.01 4.42 1s1iB1 LYS 91 H -0.07 0.10 -0.01 -0.55 8.42 7.89 1s1iB1 LYS 91 HA -0.04 0.10 0.39 -0.75 4.32 4.03 1s1iB1 LYS 91 HB2 -0.05 -0.05 0.13 -0.04 1.87 1.86 1s1iB1 LYS 91 HB3 -0.07 0.04 0.08 -0.04 1.79 1.81 1s1iB1 LYS 91 HG2 -0.03 -0.05 -0.01 -0.04 1.46 1.33 1s1iB1 LYS 91 HG3 -0.03 0.03 -0.11 -0.04 1.46 1.31 1s1iB1 LYS 91 HD2 -0.02 0.05 0.03 -0.04 1.69 1.71 1s1iB1 LYS 91 HD3 -0.03 0.05 0.08 -0.04 1.68 1.74 1s1iB1 LYS 91 HE2 -0.03 0.02 0.04 -0.04 2.99 2.98 1s1iB1 LYS 91 HE3 -0.04 -0.06 0.05 -0.04 2.99 2.89 1s1iB1 LYS 92 H -0.13 0.16 -0.06 -0.55 8.42 7.83 1s1iB1 LYS 92 HA -0.06 0.14 0.55 -0.75 4.32 4.20 1s1iB1 LYS 92 HB2 -0.38 0.04 0.18 -0.04 1.87 1.67 1s1iB1 LYS 92 HB3 -0.17 -0.05 0.03 -0.04 1.79 1.56 1s1iB1 LYS 92 HG2 -0.10 0.00 0.04 -0.04 1.46 1.37 1s1iB1 LYS 92 HG3 -0.11 -0.06 0.03 -0.04 1.46 1.28 1s1iB1 LYS 92 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.56 1s1iB1 LYS 92 HD3 -0.04 0.09 -0.06 -0.04 1.68 1.63 1s1iB1 LYS 92 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 1s1iB1 LYS 92 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1s1iB1 ALA 93 H -0.01 0.53 -0.06 -0.55 8.40 8.31 1s1iB1 ALA 93 HA 0.28 0.14 0.93 -0.75 4.34 4.93 1s1iB1 ALA 93 HB3 -0.03 0.00 -0.08 -0.04 1.41 1.26 1s1iB1 SER 94 H 0.66 0.06 0.05 -0.55 8.46 8.69 1s1iB1 SER 94 HA 0.08 0.04 0.25 -0.75 4.49 4.10 1s1iB1 SER 94 HB2 0.09 -0.01 -0.01 -0.04 3.95 3.97 1s1iB1 SER 94 HB3 0.06 0.03 -0.10 -0.04 3.93 3.88 1s1iB1 LEU 95 H -0.00 0.10 0.11 -0.55 8.37 8.03 1s1iB1 LEU 95 HA -0.05 0.21 0.69 -0.75 4.35 4.44 1s1iB1 LEU 95 HB2 -0.01 -0.08 0.22 -0.04 1.64 1.73 1s1iB1 LEU 95 HB3 -0.02 -0.01 0.05 -0.04 1.64 1.61 1s1iB1 LEU 95 HG -0.01 -0.01 0.04 -0.04 1.64 1.62 1s1iB1 LEU 95 HD13 -0.02 0.03 -0.10 -0.04 0.93 0.79 1s1iB1 LEU 95 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.85 1s1iB1 ASN 96 H -0.10 0.47 0.11 -0.55 8.53 8.47 1s1iB1 ASN 96 HA -0.04 0.09 0.59 -0.75 4.76 4.65 1s1iB1 ASN 96 HB2 -0.03 -0.03 0.07 -0.04 2.88 2.84 1s1iB1 ASN 96 HB3 -0.03 0.01 -0.19 -0.04 2.79 2.54 1s1iB1 ASN 96 HD21 -0.23 -0.01 -0.12 -0.04 7.03 6.63 1s1iB1 ASN 96 HD22 -0.01 -0.07 -0.09 -0.04 7.74 7.53 1s1iB1 VAL 97 H -0.03 0.11 0.13 -0.55 8.24 7.90 1s1iB1 VAL 97 HA -0.03 -0.04 0.50 -0.75 4.13 3.81 1s1iB1 VAL 97 HB -0.01 0.03 0.14 -0.04 2.12 2.24 1s1iB1 VAL 97 HG13 -0.00 0.01 0.09 -0.04 0.97 1.03 1s1iB1 VAL 97 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.88 1s1iB1 GLY 98 H -0.02 -0.05 0.34 -0.55 8.43 8.15 1s1iB1 GLY 98 HA2 -0.02 -0.05 0.42 -0.51 4.01 3.85 1s1iB1 GLY 98 HA3 -0.05 0.10 0.62 -0.51 4.01 4.17 1s1iB1 ASN 99 H -0.08 -0.03 0.11 -0.55 8.53 7.97 1s1iB1 ASN 99 HA -0.25 0.16 1.02 -0.75 4.76 4.93 1s1iB1 ASN 99 HB2 -0.21 0.06 0.25 -0.04 2.88 2.94 1s1iB1 ASN 99 HB3 -0.26 -0.02 0.09 -0.04 2.79 2.56 1s1iB1 ASN 99 HD21 -0.04 0.06 -0.38 -0.04 7.03 6.63 1s1iB1 ASN 99 HD22 -0.06 0.01 -0.82 -0.04 7.74 6.83 1s1iB1 VAL 100 H -0.13 0.55 0.30 -0.55 8.24 8.41 1s1iB1 VAL 100 HA -0.03 0.29 0.19 -0.75 4.13 3.83 1s1iB1 VAL 100 HB -0.01 -0.12 0.16 -0.04 2.12 2.10 1s1iB1 VAL 100 HG13 -0.11 0.03 0.14 -0.04 0.97 0.98 1s1iB1 VAL 100 HG23 -0.10 -0.03 -0.06 -0.04 0.95 0.72 1s1iB1 LEU 101 H -0.01 0.23 -0.15 -0.55 8.37 7.90 1s1iB1 LEU 101 HA -0.02 -0.08 0.37 -0.75 4.35 3.86 1s1iB1 LEU 101 HB2 -0.03 0.31 0.31 -0.04 1.64 2.18 1s1iB1 LEU 101 HB3 -0.03 -0.14 -0.48 -0.04 1.64 0.94 1s1iB1 LEU 101 HG -0.02 0.04 0.02 -0.04 1.64 1.65 1s1iB1 LEU 101 HD13 -0.01 -0.03 -0.35 -0.04 0.93 0.50 1s1iB1 LEU 101 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.80 1s1iB1 PRO 102 HA 0.01 0.42 0.26 -0.51 4.44 4.63 1s1iB1 PRO 102 HB2 -0.00 0.08 -0.20 -0.04 2.28 2.12 1s1iB1 PRO 102 HB3 0.01 -0.26 -1.24 -0.04 2.02 0.49 1s1iB1 PRO 102 HG2 -0.02 0.02 -0.00 -0.04 2.03 1.99 1s1iB1 PRO 102 HG3 -0.00 -0.20 -0.12 -0.04 2.03 1.66 1s1iB1 PRO 102 HD2 -0.02 0.13 0.05 -0.04 3.68 3.80 1s1iB1 PRO 102 HD3 -0.01 -0.04 -0.02 -0.04 3.65 3.54 1s1iB1 LEU 103 H 0.04 0.38 0.08 -0.55 8.37 8.33 1s1iB1 LEU 103 HA 0.03 0.08 0.25 -0.75 4.35 3.97 1s1iB1 LEU 103 HB2 0.06 0.06 0.20 -0.04 1.64 1.92 1s1iB1 LEU 103 HB3 0.20 -0.23 0.21 -0.04 1.64 1.78 1s1iB1 LEU 103 HG 0.00 -0.07 0.03 -0.04 1.64 1.56 1s1iB1 LEU 103 HD13 -0.19 -0.01 -0.19 -0.04 0.93 0.50 1s1iB1 LEU 103 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 1s1iB1 GLY 104 H 0.11 0.06 -0.13 -0.55 8.43 7.93 1s1iB1 GLY 104 HA2 0.49 0.02 0.26 -0.51 4.01 4.27 1s1iB1 GLY 104 HA3 0.02 0.04 0.37 -0.51 4.01 3.93 1s1iB1 SER 105 H 0.11 0.25 0.13 -0.55 8.46 8.40 1s1iB1 SER 105 HA 0.02 -0.12 0.34 -0.75 4.49 3.98 1s1iB1 SER 105 HB2 0.01 0.28 -0.21 -0.04 3.95 3.99 1s1iB1 SER 105 HB3 0.00 -0.09 -0.02 -0.04 3.93 3.79 1s1iB1 VAL 106 H 0.02 0.66 0.14 -0.55 8.24 8.51 1s1iB1 VAL 106 HA -0.01 -0.03 0.32 -0.75 4.13 3.65 1s1iB1 VAL 106 HB -0.01 0.11 0.09 -0.04 2.12 2.27 1s1iB1 VAL 106 HG13 -0.04 0.11 -0.06 -0.04 0.97 0.94 1s1iB1 VAL 106 HG23 -0.03 -0.04 -0.06 -0.04 0.95 0.78 1s1iB1 PRO 107 HA -0.01 0.09 0.38 -0.51 4.44 4.39 1s1iB1 PRO 107 HB2 -0.02 -0.03 0.03 -0.04 2.28 2.21 1s1iB1 PRO 107 HB3 -0.02 -0.01 0.13 -0.04 2.02 2.08 1s1iB1 PRO 107 HG2 -0.03 -0.06 -0.11 -0.04 2.03 1.79 1s1iB1 PRO 107 HG3 -0.03 0.01 0.04 -0.04 2.03 2.02 1s1iB1 PRO 107 HD2 -0.03 0.13 0.05 -0.04 3.68 3.80 1s1iB1 PRO 107 HD3 -0.02 0.10 0.19 -0.04 3.65 3.88 1s1iB1 GLU 108 H -0.04 0.18 -0.34 -0.55 8.60 7.85 1s1iB1 GLU 108 HA -0.08 0.15 0.41 -0.75 4.29 4.01 1s1iB1 GLU 108 HB2 -0.04 0.11 -0.38 -0.04 2.09 1.74 1s1iB1 GLU 108 HB3 -0.04 -0.12 0.07 -0.04 1.99 1.86 1s1iB1 GLU 108 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 1s1iB1 GLU 108 HG3 -0.04 -0.05 0.04 -0.04 2.34 2.24 1s1iB1 GLY 109 H -0.04 0.04 0.08 -0.55 8.43 7.96 1s1iB1 GLY 109 HA2 -0.05 0.32 0.59 -0.51 4.01 4.37 1s1iB1 GLY 109 HA3 -0.04 -0.08 0.39 -0.51 4.01 3.76 1s1iB1 THR 110 H -0.06 0.37 0.44 -0.55 8.28 8.49 1s1iB1 THR 110 HA -0.06 0.03 0.57 -0.75 4.39 4.17 1s1iB1 THR 110 HB -0.04 -0.09 -0.12 -0.04 4.32 4.03 1s1iB1 THR 110 HG23 -0.04 0.07 -0.10 -0.04 1.22 1.11 1s1iB1 ILE 111 H -0.11 0.06 0.14 -0.55 8.25 7.78 1s1iB1 ILE 111 HA -0.16 0.12 0.66 -0.75 4.18 4.05 1s1iB1 ILE 111 HB -0.13 -0.02 0.11 -0.04 1.89 1.80 1s1iB1 ILE 111 HG12 -0.24 -0.04 0.04 -0.04 1.49 1.21 1s1iB1 ILE 111 HG13 -0.38 0.01 -0.02 -0.04 1.21 0.78 1s1iB1 ILE 111 HG23 -0.11 -0.03 -0.04 -0.04 0.93 0.72 1s1iB1 ILE 111 HD13 -0.90 0.01 -0.07 -0.04 0.88 -0.13 1s1iB1 VAL 112 H 0.03 0.59 0.45 -0.55 8.24 8.76 1s1iB1 VAL 112 HA 0.01 0.32 0.24 -0.75 4.13 3.94 1s1iB1 VAL 112 HB 0.00 -0.11 -0.06 -0.04 2.12 1.90 1s1iB1 VAL 112 HG13 0.01 0.17 -0.11 -0.04 0.97 1.01 1s1iB1 VAL 112 HG23 -0.02 0.11 -0.20 -0.04 0.95 0.80 1s1iB1 SER 113 H 0.03 0.16 -0.18 -0.55 8.46 7.92 1s1iB1 SER 113 HA 0.03 0.10 0.86 -0.75 4.49 4.73 1s1iB1 SER 113 HB2 0.02 -0.02 -0.14 -0.04 3.95 3.78 1s1iB1 SER 113 HB3 0.00 0.26 0.07 -0.04 3.93 4.22 1s1iB1 ASN 114 H -0.01 0.32 -0.03 -0.55 8.53 8.26 1s1iB1 ASN 114 HA -0.03 0.27 0.29 -0.75 4.76 4.54 1s1iB1 ASN 114 HB2 -0.08 0.05 -0.13 -0.04 2.88 2.67 1s1iB1 ASN 114 HB3 -0.01 0.03 -0.03 -0.04 2.79 2.74 1s1iB1 ASN 114 HD21 -0.08 0.18 -0.10 -0.04 7.03 6.99 1s1iB1 ASN 114 HD22 -0.10 -0.01 -0.08 -0.04 7.74 7.51 1s1iB1 VAL 115 H 0.00 0.04 -0.29 -0.55 8.24 7.45 1s1iB1 VAL 115 HA 0.02 0.15 0.39 -0.75 4.13 3.94 1s1iB1 VAL 115 HB 0.01 0.05 -0.12 -0.04 2.12 2.02 1s1iB1 VAL 115 HG13 0.02 0.01 -0.29 -0.04 0.97 0.67 1s1iB1 VAL 115 HG23 0.01 -0.03 -0.41 -0.04 0.95 0.47 1s1iB1 GLU 116 H 0.01 0.16 -0.05 -0.55 8.60 8.18 1s1iB1 GLU 116 HA 0.00 -0.12 0.70 -0.75 4.29 4.11 1s1iB1 GLU 116 HB2 0.01 0.31 -0.21 -0.04 2.09 2.16 1s1iB1 GLU 116 HB3 0.01 -0.04 -0.23 -0.04 1.99 1.69 1s1iB1 GLU 116 HG2 0.01 -0.11 -0.05 -0.04 2.34 2.16 1s1iB1 GLU 116 HG3 0.01 -0.09 -0.56 -0.04 2.34 1.66 1s1iB1 GLU 117 H 0.00 0.26 -0.02 -0.55 8.60 8.30 1s1iB1 GLU 117 HA 0.01 0.16 0.83 -0.75 4.29 4.53 1s1iB1 GLU 117 HB2 -0.00 0.05 0.05 -0.04 2.09 2.14 1s1iB1 GLU 117 HB3 0.00 0.02 0.23 -0.04 1.99 2.20 1s1iB1 GLU 117 HG2 0.00 -0.00 0.01 -0.04 2.34 2.31 1s1iB1 GLU 117 HG3 0.00 0.00 0.03 -0.04 2.34 2.33 1s1iB1 LYS 118 H 0.01 0.21 -0.58 -0.55 8.42 7.50 1s1iB1 LYS 118 HA 0.00 0.00 0.26 -0.75 4.32 3.82 1s1iB1 LYS 118 HB2 0.00 -0.00 0.04 -0.04 1.87 1.87 1s1iB1 LYS 118 HB3 0.00 0.09 0.02 -0.04 1.79 1.87 1s1iB1 LYS 118 HG2 0.00 0.25 0.10 -0.04 1.46 1.78 1s1iB1 LYS 118 HG3 0.00 -0.05 0.09 -0.04 1.46 1.47 1s1iB1 LYS 118 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1s1iB1 LYS 118 HD3 -0.00 0.01 0.05 -0.04 1.68 1.70 1s1iB1 LYS 118 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1s1iB1 LYS 118 HE3 0.00 0.01 -0.16 -0.04 2.99 2.80 1s1iB1 PRO 119 HA -0.00 -0.06 0.42 -0.51 4.44 4.30 1s1iB1 PRO 119 HB2 -0.02 0.09 -0.06 -0.04 2.28 2.26 1s1iB1 PRO 119 HB3 -0.01 0.02 -0.21 -0.04 2.02 1.77 1s1iB1 PRO 119 HG2 -0.01 0.07 -0.01 -0.04 2.03 2.03 1s1iB1 PRO 119 HG3 -0.02 0.06 0.01 -0.04 2.03 2.04 1s1iB1 PRO 119 HD2 -0.00 0.16 0.10 -0.04 3.68 3.90 1s1iB1 PRO 119 HD3 -0.00 0.08 0.14 -0.04 3.65 3.83 1s1iB1 GLY 120 H -0.00 0.09 0.12 -0.55 8.43 8.10 1s1iB1 GLY 120 HA2 -0.00 -0.03 0.30 -0.51 4.01 3.77 1s1iB1 GLY 120 HA3 -0.01 0.12 0.28 -0.51 4.01 3.90 1s1iB1 ASP 121 H 0.01 0.45 -0.84 -0.55 8.40 7.47 1s1iB1 ASP 121 HA 0.01 0.10 0.55 -0.75 4.63 4.53 1s1iB1 ASP 121 HB2 0.01 -0.01 0.02 -0.04 2.71 2.68 1s1iB1 ASP 121 HB3 0.01 -0.02 -0.05 -0.04 2.70 2.60 1s1iB1 ARG 122 H 0.01 0.10 0.14 -0.55 8.46 8.15 1s1iB1 ARG 122 HA 0.03 -0.13 0.34 -0.75 4.34 3.83 1s1iB1 ARG 122 HB2 0.01 -0.04 0.20 -0.04 1.90 2.04 1s1iB1 ARG 122 HB3 0.00 -0.03 0.09 -0.04 1.80 1.82 1s1iB1 ARG 122 HG2 -0.02 0.02 -0.09 -0.04 1.67 1.55 1s1iB1 ARG 122 HG3 -0.02 0.34 -0.75 -0.04 1.67 1.21 1s1iB1 ARG 122 HD2 -0.02 0.18 -0.66 -0.04 3.22 2.67 1s1iB1 ARG 122 HD3 -0.07 0.01 -0.27 -0.04 3.22 2.86 1s1iB1 GLY 123 H 0.01 0.03 0.02 -0.55 8.43 7.95 1s1iB1 GLY 123 HA2 0.00 -0.15 -0.04 -0.51 4.01 3.31 1s1iB1 GLY 123 HA3 -0.00 0.15 -0.21 -0.51 4.01 3.44 1s1iB1 ALA 124 H -0.01 0.03 0.20 -0.55 8.40 8.08 1s1iB1 ALA 124 HA -0.02 0.20 0.81 -0.75 4.34 4.58 1s1iB1 ALA 124 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 1s1iB1 LEU 125 H -0.02 0.35 -0.11 -0.55 8.37 8.04 1s1iB1 LEU 125 HA -0.02 0.09 0.45 -0.75 4.35 4.12 1s1iB1 LEU 125 HB2 -0.00 -0.12 -0.19 -0.04 1.64 1.29 1s1iB1 LEU 125 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 1s1iB1 LEU 125 HG -0.01 0.23 0.10 -0.04 1.64 1.92 1s1iB1 LEU 125 HD13 -0.00 -0.15 -0.85 -0.04 0.93 -0.11 1s1iB1 LEU 125 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 1s1iB1 ALA 126 H -0.03 0.18 0.07 -0.55 8.40 8.08 1s1iB1 ALA 126 HA -0.04 0.07 0.16 -0.75 4.34 3.78 1s1iB1 ALA 126 HB3 0.01 -0.00 -0.17 -0.04 1.41 1.20 1s1iB1 ARG 127 H -0.04 0.00 -0.33 -0.55 8.46 7.53 1s1iB1 ARG 127 HA -0.06 0.12 0.38 -0.75 4.34 4.02 1s1iB1 ARG 127 HB2 -0.07 0.04 -0.04 -0.04 1.90 1.79 1s1iB1 ARG 127 HB3 -0.06 0.00 -0.05 -0.04 1.80 1.65 1s1iB1 ARG 127 HG2 -0.06 0.03 0.05 -0.04 1.67 1.65 1s1iB1 ARG 127 HG3 -0.05 0.06 -0.03 -0.04 1.67 1.61 1s1iB1 ARG 127 HD2 -0.04 0.09 -0.04 -0.04 3.22 3.19 1s1iB1 ARG 127 HD3 -0.04 0.00 -0.05 -0.04 3.22 3.09 1s1iB1 ALA 128 H -0.05 -0.09 -0.04 -0.55 8.40 7.68 1s1iB1 ALA 128 HA -0.06 -0.03 0.12 -0.75 4.34 3.61 1s1iB1 ALA 128 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.35 1s1iB1 SER 129 H -0.06 -0.04 0.11 -0.55 8.46 7.93 1s1iB1 SER 129 HA -0.04 0.34 0.35 -0.75 4.49 4.39 1s1iB1 SER 129 HB2 -0.04 -0.11 0.00 -0.04 3.95 3.76 1s1iB1 SER 129 HB3 -0.03 0.11 0.06 -0.04 3.93 4.03 1s1iB1 GLY 130 H -0.02 0.61 -0.03 -0.55 8.43 8.44 1s1iB1 GLY 130 HA2 0.01 0.08 0.49 -0.51 4.01 4.08 1s1iB1 GLY 130 HA3 -0.02 0.08 0.24 -0.51 4.01 3.80 1s1iB1 ASN 131 H -0.05 0.33 -1.03 -0.55 8.53 7.24 1s1iB1 ASN 131 HA -0.23 0.08 0.46 -0.75 4.76 4.32 1s1iB1 ASN 131 HB2 -0.08 0.10 -0.28 -0.04 2.88 2.59 1s1iB1 ASN 131 HB3 -0.12 -0.11 -0.15 -0.04 2.79 2.37 1s1iB1 ASN 131 HD21 -0.13 -0.05 -0.05 -0.04 7.03 6.76 1s1iB1 ASN 131 HD22 -0.24 0.02 0.05 -0.04 7.74 7.53 1s1iB1 TYR 132 H -0.57 0.24 0.22 -0.55 8.29 7.63 1s1iB1 TYR 132 HA -0.02 0.23 0.69 -0.75 4.56 4.70 1s1iB1 TYR 132 HB2 -0.01 -0.02 0.12 -0.04 3.06 3.11 1s1iB1 TYR 132 HB3 -0.02 -0.05 -0.07 -0.04 2.98 2.80 1s1iB1 TYR 132 HD2 -0.01 0.04 -0.40 -0.04 7.15 6.74 1s1iB1 TYR 132 HE2 -0.01 -0.00 -0.05 -0.04 6.85 6.74 1s1iB1 VAL 133 H 0.16 0.63 0.31 -0.55 8.24 8.79 1s1iB1 VAL 133 HA 0.10 0.19 0.71 -0.75 4.13 4.38 1s1iB1 VAL 133 HB 0.04 -0.13 -0.10 -0.04 2.12 1.89 1s1iB1 VAL 133 HG13 0.03 0.17 -0.32 -0.04 0.97 0.81 1s1iB1 VAL 133 HG23 0.02 -0.11 -0.22 -0.04 0.95 0.60 1s1iB1 ILE 134 H 0.08 0.11 0.06 -0.55 8.25 7.95 1s1iB1 ILE 134 HA 0.01 0.41 1.44 -0.75 4.18 5.29 1s1iB1 ILE 134 HB -0.02 0.04 -0.08 -0.04 1.89 1.79 1s1iB1 ILE 134 HG12 0.04 -0.01 -0.06 -0.04 1.49 1.43 1s1iB1 ILE 134 HG13 0.06 -0.08 0.08 -0.04 1.21 1.22 1s1iB1 ILE 134 HG23 0.04 -0.00 -0.24 -0.04 0.93 0.69 1s1iB1 ILE 134 HD13 0.00 0.00 -0.41 -0.04 0.88 0.43 1s1iB1 ILE 135 H -0.03 0.40 0.21 -0.55 8.25 8.28 1s1iB1 ILE 135 HA -0.04 0.14 0.90 -0.75 4.18 4.43 1s1iB1 ILE 135 HB -0.05 -0.04 0.04 -0.04 1.89 1.79 1s1iB1 ILE 135 HG12 -0.11 -0.18 -0.89 -0.04 1.49 0.28 1s1iB1 ILE 135 HG13 -0.14 0.19 -0.13 -0.04 1.21 1.09 1s1iB1 ILE 135 HG23 -0.05 0.04 0.19 -0.04 0.93 1.08 1s1iB1 ILE 135 HD13 -0.18 -0.01 -0.25 -0.04 0.88 0.40 1s1iB1 ILE 136 H -0.04 0.43 0.08 -0.55 8.25 8.17 1s1iB1 ILE 136 HA -0.05 0.08 0.59 -0.75 4.18 4.04 1s1iB1 ILE 136 HB -0.02 0.03 -0.02 -0.04 1.89 1.84 1s1iB1 ILE 136 HG12 -0.01 0.05 -0.37 -0.04 1.49 1.11 1s1iB1 ILE 136 HG13 -0.01 -0.03 -0.06 -0.04 1.21 1.08 1s1iB1 ILE 136 HG23 -0.02 -0.01 0.04 -0.04 0.93 0.90 1s1iB1 ILE 136 HD13 -0.02 0.03 -0.05 -0.04 0.88 0.80 1s1iB1 GLY 137 H -0.05 0.20 0.11 -0.55 8.43 8.14 1s1iB1 GLY 137 HA2 -0.02 -0.03 0.19 -0.51 4.01 3.64 1s1iB1 GLY 137 HA3 -0.11 0.23 1.53 -0.51 4.01 5.15 1s1iB1 HIS 138 H -0.24 0.09 0.20 -0.55 8.41 7.92 1s1iB1 HIS 138 HA -0.00 0.05 0.34 -0.75 4.63 4.26 1s1iB1 HIS 138 HB2 -0.00 0.01 0.18 -0.04 3.26 3.41 1s1iB1 HIS 138 HB3 -0.00 -0.03 0.29 -0.04 3.20 3.42 1s1iB1 HIS 138 HD2 -0.00 -0.02 0.62 -0.04 6.97 7.52 1s1iB1 HIS 138 HE1 -0.01 -0.02 -0.19 -0.04 7.75 7.48 1s1iB1 ASN 139 H 0.01 0.32 0.49 -0.55 8.53 8.81 1s1iB1 ASN 139 HA 0.01 0.19 0.66 -0.75 4.76 4.87 1s1iB1 ASN 139 HB2 0.01 -0.05 0.20 -0.04 2.88 3.00 1s1iB1 ASN 139 HB3 0.01 -0.05 0.06 -0.04 2.79 2.77 1s1iB1 ASN 139 HD21 -0.02 -0.11 -0.03 -0.04 7.03 6.83 1s1iB1 ASN 139 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 1s1iB1 PRO 140 HA 0.03 0.13 0.70 -0.51 4.44 4.79 1s1iB1 PRO 140 HB2 0.02 -0.03 -0.05 -0.04 2.28 2.18 1s1iB1 PRO 140 HB3 0.02 0.02 0.08 -0.04 2.02 2.09 1s1iB1 PRO 140 HG2 0.02 -0.01 0.05 -0.04 2.03 2.05 1s1iB1 PRO 140 HG3 0.01 0.05 0.00 -0.04 2.03 2.05 1s1iB1 PRO 140 HD2 0.03 0.04 0.24 -0.04 3.68 3.95 1s1iB1 PRO 140 HD3 0.02 0.10 0.05 -0.04 3.65 3.78 1s1iB1 ASP 141 H 0.01 0.21 0.13 -0.55 8.40 8.20 1s1iB1 ASP 141 HA 0.06 0.22 1.23 -0.75 4.63 5.38 1s1iB1 ASP 141 HB2 -0.75 -0.03 0.11 -0.04 2.71 2.00 1s1iB1 ASP 141 HB3 0.19 0.35 -0.24 -0.04 2.70 2.96 1s1iB1 GLU 142 H -0.15 0.30 0.13 -0.55 8.60 8.34 1s1iB1 GLU 142 HA -0.09 0.16 0.49 -0.75 4.29 4.10 1s1iB1 GLU 142 HB2 -0.04 -0.14 0.19 -0.04 2.09 2.07 1s1iB1 GLU 142 HB3 -0.03 0.15 -0.04 -0.04 1.99 2.02 1s1iB1 GLU 142 HG2 -0.01 -0.00 -0.26 -0.04 2.34 2.03 1s1iB1 GLU 142 HG3 -0.02 0.03 -0.24 -0.04 2.34 2.07 1s1iB1 ASN 143 H -0.04 0.16 0.07 -0.55 8.53 8.17 1s1iB1 ASN 143 HA -0.05 0.17 0.44 -0.75 4.76 4.57 1s1iB1 ASN 143 HB2 -0.02 0.00 0.22 -0.04 2.88 3.04 1s1iB1 ASN 143 HB3 -0.02 -0.01 0.13 -0.04 2.79 2.86 1s1iB1 ASN 143 HD21 -0.02 0.00 0.26 -0.04 7.03 7.23 1s1iB1 ASN 143 HD22 -0.02 0.01 0.10 -0.04 7.74 7.79 1s1iB1 LYS 144 H -0.07 0.69 0.02 -0.55 8.42 8.50 1s1iB1 LYS 144 HA 0.02 -0.13 0.14 -0.75 4.32 3.60 1s1iB1 LYS 144 HB2 0.03 -0.05 -0.00 -0.04 1.87 1.81 1s1iB1 LYS 144 HB3 0.01 0.33 0.41 -0.04 1.79 2.51 1s1iB1 LYS 144 HG2 0.07 -0.02 -0.24 -0.04 1.46 1.22 1s1iB1 LYS 144 HG3 0.03 0.01 -0.15 -0.04 1.46 1.31 1s1iB1 LYS 144 HD2 -0.01 -0.26 -1.10 -0.04 1.69 0.27 1s1iB1 LYS 144 HD3 0.01 0.01 -0.25 -0.04 1.68 1.42 1s1iB1 LYS 144 HE2 0.00 0.27 -0.15 -0.04 2.99 3.07 1s1iB1 LYS 144 HE3 -0.01 -0.11 -0.19 -0.04 2.99 2.64 1s1iB1 THR 145 H 0.08 0.07 0.09 -0.55 8.28 7.97 1s1iB1 THR 145 HA 0.46 0.17 0.94 -0.75 4.39 5.20 1s1iB1 THR 145 HB 0.45 -0.02 0.06 -0.04 4.32 4.78 1s1iB1 THR 145 HG23 0.08 -0.05 -0.04 -0.04 1.22 1.17 1s1iB1 ARG 146 H -0.00 0.11 0.32 -0.55 8.46 8.34 1s1iB1 ARG 146 HA 0.02 0.27 1.25 -0.75 4.34 5.12 1s1iB1 ARG 146 HB2 0.00 0.00 0.15 -0.04 1.90 2.01 1s1iB1 ARG 146 HB3 0.01 -0.09 0.02 -0.04 1.80 1.71 1s1iB1 ARG 146 HG2 -0.02 -0.16 -0.24 -0.04 1.67 1.21 1s1iB1 ARG 146 HG3 -0.02 0.10 -0.31 -0.04 1.67 1.39 1s1iB1 ARG 146 HD2 0.00 -0.03 -0.08 -0.04 3.22 3.08 1s1iB1 ARG 146 HD3 -0.01 -0.06 -0.13 -0.04 3.22 2.98 1s1iB1 VAL 147 H 0.00 0.04 0.32 -0.55 8.24 8.05 1s1iB1 VAL 147 HA -0.01 0.19 0.91 -0.75 4.13 4.46 1s1iB1 VAL 147 HB 0.01 -0.07 0.25 -0.04 2.12 2.27 1s1iB1 VAL 147 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 1s1iB1 VAL 147 HG23 0.01 0.16 0.17 -0.04 0.95 1.25 1s1iB1 ARG 148 H 0.01 0.26 0.30 -0.55 8.46 8.48 1s1iB1 ARG 148 HA 0.01 0.32 0.55 -0.75 4.34 4.47 1s1iB1 ARG 148 HB2 0.05 -0.42 0.27 -0.04 1.90 1.75 1s1iB1 ARG 148 HB3 0.03 -0.00 0.41 -0.04 1.80 2.20 1s1iB1 ARG 148 HG2 0.01 0.27 0.31 -0.04 1.67 2.22 1s1iB1 ARG 148 HG3 0.03 -0.06 0.09 -0.04 1.67 1.69 1s1iB1 ARG 148 HD2 0.01 0.14 0.16 -0.04 3.22 3.50 1s1iB1 ARG 148 HD3 0.01 -0.05 0.07 -0.04 3.22 3.21 1s1iB1 LEU 149 H 0.01 0.43 0.35 -0.55 8.37 8.61 1s1iB1 LEU 149 HA -0.00 0.05 0.73 -0.75 4.35 4.38 1s1iB1 LEU 149 HB2 -0.01 0.40 -0.14 -0.04 1.64 1.84 1s1iB1 LEU 149 HB3 -0.02 -0.15 0.13 -0.04 1.64 1.56 1s1iB1 LEU 149 HG -0.00 -0.05 -0.62 -0.04 1.64 0.93 1s1iB1 LEU 149 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.72 1s1iB1 LEU 149 HD23 -0.00 0.09 0.13 -0.04 0.89 1.06 1s1iB1 PRO 150 HA -0.14 0.19 0.72 -0.51 4.44 4.70 1s1iB1 PRO 150 HB2 -0.08 0.04 0.04 -0.04 2.28 2.24 1s1iB1 PRO 150 HB3 -0.10 0.03 0.11 -0.04 2.02 2.02 1s1iB1 PRO 150 HG2 -0.04 -0.05 0.16 -0.04 2.03 2.06 1s1iB1 PRO 150 HG3 -0.05 -0.04 0.10 -0.04 2.03 2.01 1s1iB1 PRO 150 HD2 -0.02 0.12 0.26 -0.04 3.68 3.99 1s1iB1 PRO 150 HD3 -0.03 0.03 0.12 -0.04 3.65 3.73 1s1iB1 SER 151 H -0.04 0.02 0.01 -0.55 8.46 7.91 1s1iB1 SER 151 HA -0.04 0.07 0.34 -0.75 4.49 4.10 1s1iB1 SER 151 HB2 -0.03 -0.03 0.08 -0.04 3.95 3.93 1s1iB1 SER 151 HB3 -0.02 -0.03 -0.06 -0.04 3.93 3.78 1s1iB1 GLY 152 H -0.01 0.07 0.15 -0.55 8.43 8.09 1s1iB1 GLY 152 HA2 -0.00 0.13 0.63 -0.51 4.01 4.26 1s1iB1 GLY 152 HA3 -0.00 -0.01 0.36 -0.51 4.01 3.85 1s1iB1 ALA 153 H 0.00 0.33 0.25 -0.55 8.40 8.44 1s1iB1 ALA 153 HA -0.00 0.05 0.30 -0.75 4.34 3.93 1s1iB1 ALA 153 HB3 -0.00 0.03 -0.16 -0.04 1.41 1.24 1s1iB1 LYS 154 H 0.00 0.21 0.11 -0.55 8.42 8.19 1s1iB1 LYS 154 HA 0.00 0.29 1.05 -0.75 4.32 4.91 1s1iB1 LYS 154 HB2 0.00 0.02 -0.01 -0.04 1.87 1.85 1s1iB1 LYS 154 HB3 0.00 0.02 -0.03 -0.04 1.79 1.74 1s1iB1 LYS 154 HG2 0.00 -0.01 -0.08 -0.04 1.46 1.34 1s1iB1 LYS 154 HG3 0.00 0.02 -0.04 -0.04 1.46 1.40 1s1iB1 LYS 154 HD2 0.00 0.03 0.02 -0.04 1.69 1.69 1s1iB1 LYS 154 HD3 0.00 -0.04 0.02 -0.04 1.68 1.63 1s1iB1 LYS 154 HE2 0.00 0.02 0.09 -0.04 2.99 3.07 1s1iB1 LYS 154 HE3 0.00 -0.03 0.27 -0.04 2.99 3.20 1s1iB1 LYS 155 H 0.01 0.17 0.10 -0.55 8.42 8.14 1s1iB1 LYS 155 HA 0.01 0.24 1.09 -0.75 4.32 4.91 1s1iB1 LYS 155 HB2 0.01 0.01 -0.00 -0.04 1.87 1.85 1s1iB1 LYS 155 HB3 0.01 0.04 -0.10 -0.04 1.79 1.70 1s1iB1 LYS 155 HG2 0.00 -0.03 -0.43 -0.04 1.46 0.95 1s1iB1 LYS 155 HG3 0.00 0.01 -0.11 -0.04 1.46 1.32 1s1iB1 LYS 155 HD2 0.00 0.15 -0.13 -0.04 1.69 1.66 1s1iB1 LYS 155 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.56 1s1iB1 LYS 155 HE2 0.01 -0.08 0.26 -0.04 2.99 3.13 1s1iB1 LYS 155 HE3 0.00 -0.01 0.07 -0.04 2.99 3.02 1s1iB1 VAL 156 H 0.01 0.19 0.15 -0.55 8.24 8.03 1s1iB1 VAL 156 HA 0.02 0.42 1.08 -0.75 4.13 4.90 1s1iB1 VAL 156 HB 0.02 -0.07 0.05 -0.04 2.12 2.09 1s1iB1 VAL 156 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1s1iB1 VAL 156 HG23 0.01 -0.00 0.14 -0.04 0.95 1.06 1s1iB1 ILE 157 H 0.04 0.55 0.24 -0.55 8.25 8.54 1s1iB1 ILE 157 HA 0.02 0.28 1.21 -0.75 4.18 4.94 1s1iB1 ILE 157 HB 0.01 0.04 -0.45 -0.04 1.89 1.46 1s1iB1 ILE 157 HG12 0.01 0.05 0.01 -0.04 1.49 1.52 1s1iB1 ILE 157 HG13 0.01 0.09 0.01 -0.04 1.21 1.28 1s1iB1 ILE 157 HG23 0.03 0.02 0.04 -0.04 0.93 0.97 1s1iB1 ILE 157 HD13 0.01 -0.09 -0.19 -0.04 0.88 0.57 1s1iB1 SER 158 H 0.01 0.23 -0.02 -0.55 8.46 8.14 1s1iB1 SER 158 HA -0.00 0.10 0.34 -0.75 4.49 4.18 1s1iB1 SER 158 HB2 -0.01 0.08 0.06 -0.04 3.95 4.03 1s1iB1 SER 158 HB3 0.00 0.08 -0.06 -0.04 3.93 3.91 1s1iB1 SER 159 H 0.06 0.59 0.06 -0.55 8.46 8.62 1s1iB1 SER 159 HA 0.15 0.04 0.42 -0.75 4.49 4.35 1s1iB1 SER 159 HB2 -0.54 0.03 0.22 -0.04 3.95 3.62 1s1iB1 SER 159 HB3 -0.23 -0.08 -0.22 -0.04 3.93 3.35 1s1iB1 ASP 160 H 0.00 -0.16 -0.52 -0.55 8.40 7.18 1s1iB1 ASP 160 HA -0.02 0.32 0.91 -0.75 4.63 5.09 1s1iB1 ASP 160 HB2 -0.03 -0.01 0.14 -0.04 2.71 2.76 1s1iB1 ASP 160 HB3 -0.03 0.10 -0.05 -0.04 2.70 2.68 1s1iB1 ALA 161 H 0.02 -0.05 0.11 -0.55 8.40 7.93 1s1iB1 ALA 161 HA 0.00 -0.02 0.57 -0.75 4.34 4.14 1s1iB1 ALA 161 HB3 0.01 -0.00 -0.03 -0.04 1.41 1.35 1s1iB1 ARG 162 H 0.01 0.01 0.14 -0.55 8.46 8.07 1s1iB1 ARG 162 HA 0.01 0.07 0.02 -0.75 4.34 3.68 1s1iB1 ARG 162 HB2 0.03 -0.04 0.18 -0.04 1.90 2.02 1s1iB1 ARG 162 HB3 0.02 -0.03 0.12 -0.04 1.80 1.87 1s1iB1 ARG 162 HG2 0.05 0.06 0.03 -0.04 1.67 1.77 1s1iB1 ARG 162 HG3 0.02 0.02 -0.02 -0.04 1.67 1.65 1s1iB1 ARG 162 HD2 0.03 0.22 -0.20 -0.04 3.22 3.24 1s1iB1 ARG 162 HD3 0.02 -0.04 -0.18 -0.04 3.22 2.99 1s1iB1 GLY 163 H 0.04 0.16 0.13 -0.55 8.43 8.21 1s1iB1 GLY 163 HA2 0.03 0.09 0.10 -0.51 4.01 3.72 1s1iB1 GLY 163 HA3 0.02 0.27 0.69 -0.51 4.01 4.48 1s1iB1 VAL 164 H 0.04 0.27 0.15 -0.55 8.24 8.15 1s1iB1 VAL 164 HA 0.08 0.31 0.84 -0.75 4.13 4.60 1s1iB1 VAL 164 HB 0.16 -0.11 0.16 -0.04 2.12 2.29 1s1iB1 VAL 164 HG13 0.22 0.05 -0.13 -0.04 0.97 1.07 1s1iB1 VAL 164 HG23 0.04 0.10 -0.21 -0.04 0.95 0.85 1s1iB1 ILE 165 H 0.03 0.03 0.19 -0.55 8.25 7.95 1s1iB1 ILE 165 HA -0.02 0.25 0.28 -0.75 4.18 3.94 1s1iB1 ILE 165 HB -0.04 0.09 0.33 -0.04 1.89 2.23 1s1iB1 ILE 165 HG12 -0.03 -0.15 -0.17 -0.04 1.49 1.10 1s1iB1 ILE 165 HG13 -0.02 0.14 -0.51 -0.04 1.21 0.77 1s1iB1 ILE 165 HG23 0.00 0.01 0.34 -0.04 0.93 1.24 1s1iB1 ILE 165 HD13 -0.03 0.05 -0.16 -0.04 0.88 0.69 1s1iB1 GLY 166 H 0.01 0.13 -0.01 -0.55 8.43 8.01 1s1iB1 GLY 166 HA2 -0.00 -0.07 -0.19 -0.51 4.01 3.24 1s1iB1 GLY 166 HA3 -0.03 0.07 -0.01 -0.51 4.01 3.53 1s1iB1 VAL 167 H 0.09 0.00 -0.12 -0.55 8.24 7.66 1s1iB1 VAL 167 HA 0.19 0.06 0.11 -0.75 4.13 3.73 1s1iB1 VAL 167 HB 0.03 0.17 0.14 -0.04 2.12 2.42 1s1iB1 VAL 167 HG13 0.07 0.08 0.02 -0.04 0.97 1.10 1s1iB1 VAL 167 HG23 0.03 -0.06 -0.31 -0.04 0.95 0.57 1s1iB1 ILE 168 H 0.05 0.15 0.03 -0.55 8.25 7.93 1s1iB1 ILE 168 HA -0.00 -0.01 0.85 -0.75 4.18 4.26 1s1iB1 ILE 168 HB -0.02 -0.21 0.15 -0.04 1.89 1.77 1s1iB1 ILE 168 HG12 0.01 0.10 -0.18 -0.04 1.49 1.38 1s1iB1 ILE 168 HG13 -0.03 0.12 -0.08 -0.04 1.21 1.19 1s1iB1 ILE 168 HG23 -0.05 0.02 -0.07 -0.04 0.93 0.80 1s1iB1 ILE 168 HD13 -0.03 -0.09 0.05 -0.04 0.88 0.78 1s1iB1 ALA 169 H -0.03 0.27 0.18 -0.55 8.40 8.28 1s1iB1 ALA 169 HA -0.01 0.02 0.19 -0.75 4.34 3.78 1s1iB1 ALA 169 HB3 -0.03 -0.03 -0.02 -0.04 1.41 1.29 1s1iB1 GLY 170 H -0.02 0.03 0.12 -0.55 8.43 8.02 1s1iB1 GLY 170 HA2 -0.01 -0.08 0.43 -0.51 4.01 3.84 1s1iB1 GLY 170 HA3 -0.02 0.13 0.72 -0.51 4.01 4.33 1s1iB1 GLY 171 H -0.00 0.05 0.07 -0.55 8.43 8.00 1s1iB1 GLY 171 HA2 0.00 0.14 0.55 -0.51 4.01 4.20 1s1iB1 GLY 171 HA3 0.00 -0.12 0.36 -0.51 4.01 3.74 1s1iB1 GLY 172 H -0.00 -0.03 -0.01 -0.55 8.43 7.84 1s1iB1 GLY 172 HA2 -0.01 0.20 0.48 -0.51 4.01 4.17 1s1iB1 GLY 172 HA3 -0.01 -0.08 0.16 -0.51 4.01 3.57 1s1iB1 ARG 173 H -0.02 0.13 -0.04 -0.55 8.46 7.97 1s1iB1 ARG 173 HA -0.02 0.09 0.49 -0.75 4.34 4.15 1s1iB1 ARG 173 HB2 -0.03 -0.01 0.12 -0.04 1.90 1.94 1s1iB1 ARG 173 HB3 -0.01 0.05 0.17 -0.04 1.80 1.96 1s1iB1 ARG 173 HG2 -0.03 -0.02 0.02 -0.04 1.67 1.60 1s1iB1 ARG 173 HG3 -0.03 0.01 -0.00 -0.04 1.67 1.60 1s1iB1 ARG 173 HD2 -0.01 0.02 -0.08 -0.04 3.22 3.10 1s1iB1 ARG 173 HD3 -0.00 0.04 -0.21 -0.04 3.22 3.01 1s1iB1 VAL 174 H -0.01 0.62 0.02 -0.55 8.24 8.32 1s1iB1 VAL 174 HA 0.00 -0.01 0.22 -0.75 4.13 3.59 1s1iB1 VAL 174 HB 0.01 0.10 -0.03 -0.04 2.12 2.16 1s1iB1 VAL 174 HG13 0.02 0.03 0.03 -0.04 0.97 1.01 1s1iB1 VAL 174 HG23 0.01 0.00 -0.24 -0.04 0.95 0.68 1s1iB1 ASP 175 H 0.00 0.12 0.09 -0.55 8.40 8.06 1s1iB1 ASP 175 HA -0.00 0.01 0.64 -0.75 4.63 4.52 1s1iB1 ASP 175 HB2 0.00 0.02 0.20 -0.04 2.71 2.89 1s1iB1 ASP 175 HB3 -0.00 0.04 0.10 -0.04 2.70 2.79 1s1iB1 LYS 176 H -0.00 0.11 0.22 -0.55 8.42 8.18 1s1iB1 LYS 176 HA 0.00 0.19 0.20 -0.75 4.32 3.96 1s1iB1 LYS 176 HB2 0.00 0.17 -0.28 -0.04 1.87 1.72 1s1iB1 LYS 176 HB3 0.00 -0.05 0.13 -0.04 1.79 1.83 1s1iB1 LYS 176 HG2 -0.00 -0.14 -0.26 -0.04 1.46 1.02 1s1iB1 LYS 176 HG3 0.00 -0.00 -0.07 -0.04 1.46 1.34 1s1iB1 LYS 176 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 1s1iB1 LYS 176 HD3 -0.00 0.27 0.10 -0.04 1.68 2.01 1s1iB1 LYS 176 HE2 -0.00 -0.14 0.08 -0.04 2.99 2.89 1s1iB1 LYS 176 HE3 -0.01 0.01 0.05 -0.04 2.99 3.00 1s1iB1 PRO 177 HA 0.00 0.04 0.42 -0.51 4.44 4.39 1s1iB1 PRO 177 HB2 0.01 -0.03 0.03 -0.04 2.28 2.25 1s1iB1 PRO 177 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1s1iB1 PRO 177 HG2 0.01 -0.01 0.19 -0.04 2.03 2.18 1s1iB1 PRO 177 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1s1iB1 PRO 177 HD2 0.01 0.15 0.47 -0.04 3.68 4.27 1s1iB1 PRO 177 HD3 0.01 0.12 -0.23 -0.04 3.65 3.50 1s1iB1 LEU 178 H 0.02 0.17 0.06 -0.55 8.37 8.08 1s1iB1 LEU 178 HA 0.03 0.19 0.31 -0.75 4.35 4.12 1s1iB1 LEU 178 HB2 -0.00 -0.04 0.01 -0.04 1.64 1.57 1s1iB1 LEU 178 HB3 -0.01 0.09 0.31 -0.04 1.64 1.99 1s1iB1 LEU 178 HG -0.02 -0.01 0.06 -0.04 1.64 1.63 1s1iB1 LEU 178 HD13 -0.03 0.04 0.02 -0.04 0.93 0.91 1s1iB1 LEU 178 HD23 -0.05 -0.03 0.03 -0.04 0.89 0.80 1s1iB1 LEU 179 H 0.01 -0.05 -0.04 -0.55 8.37 7.75 1s1iB1 LEU 179 HA 0.01 0.02 0.39 -0.75 4.35 4.01 1s1iB1 LEU 179 HB2 0.01 0.08 -0.00 -0.04 1.64 1.69 1s1iB1 LEU 179 HB3 0.01 -0.06 0.08 -0.04 1.64 1.63 1s1iB1 LEU 179 HG 0.00 0.01 0.01 -0.04 1.64 1.62 1s1iB1 LEU 179 HD13 0.00 -0.04 0.02 -0.04 0.93 0.87 1s1iB1 LEU 179 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 1s1iB1 LYS 180 H 0.02 -0.04 0.12 -0.55 8.42 7.96 1s1iB1 LYS 180 HA 0.03 0.14 0.23 -0.75 4.32 3.96 1s1iB1 LYS 180 HB2 0.06 -0.05 0.16 -0.04 1.87 1.99 1s1iB1 LYS 180 HB3 0.03 -0.01 0.14 -0.04 1.79 1.91 1s1iB1 LYS 180 HG2 0.04 -0.01 -0.37 -0.04 1.46 1.08 1s1iB1 LYS 180 HG3 0.03 -0.02 -0.03 -0.04 1.46 1.40 1s1iB1 LYS 180 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.63 1s1iB1 LYS 180 HD3 0.02 -0.11 0.03 -0.04 1.68 1.58 1s1iB1 LYS 180 HE2 0.02 -0.02 -0.51 -0.04 2.99 2.44 1s1iB1 LYS 180 HE3 0.01 -0.02 -0.12 -0.04 2.99 2.83 1s1iB1 ALA 181 H 0.09 0.04 0.13 -0.55 8.40 8.11 1s1iB1 ALA 181 HA 0.07 -0.03 0.31 -0.75 4.34 3.93 1s1iB1 ALA 181 HB3 0.02 0.04 0.02 -0.04 1.41 1.44 1s1iB1 GLY 182 H -0.01 0.06 0.15 -0.55 8.43 8.09 1s1iB1 GLY 182 HA2 -0.42 -0.20 0.45 -0.51 4.01 3.33 1s1iB1 GLY 182 HA3 -0.19 0.07 0.32 -0.51 4.01 3.70 1s1iB1 ARG 183 H 0.11 0.01 0.20 -0.55 8.46 8.22 1s1iB1 ARG 183 HA 0.06 -0.04 0.30 -0.75 4.34 3.90 1s1iB1 ARG 183 HB2 0.04 0.50 0.41 -0.04 1.90 2.81 1s1iB1 ARG 183 HB3 0.11 -0.06 0.24 -0.04 1.80 2.05 1s1iB1 ARG 183 HG2 -0.08 -0.13 -0.21 -0.04 1.67 1.21 1s1iB1 ARG 183 HG3 -0.04 0.01 -0.05 -0.04 1.67 1.55 1s1iB1 ARG 183 HD2 -0.13 -0.01 0.00 -0.04 3.22 3.04 1s1iB1 ARG 183 HD3 -0.10 0.02 0.04 -0.04 3.22 3.13 1s1iB1 ALA 184 H 0.20 -0.62 -0.01 -0.55 8.40 7.42 1s1iB1 ALA 184 HA -0.03 0.20 0.61 -0.75 4.34 4.37 1s1iB1 ALA 184 HB3 -0.06 -0.01 -0.11 -0.04 1.41 1.19 1s1iB1 PHE 185 H 0.13 -0.27 0.11 -0.55 8.34 7.75 1s1iB1 PHE 185 HA 0.09 0.10 0.32 -0.75 4.62 4.38 1s1iB1 PHE 185 HB2 0.11 0.07 -0.02 -0.04 3.15 3.27 1s1iB1 PHE 185 HB3 0.10 -0.01 0.05 -0.04 3.06 3.16 1s1iB1 PHE 185 HD2 0.09 0.04 0.16 -0.04 7.28 7.52 1s1iB1 PHE 185 HE2 0.06 0.05 0.16 -0.04 7.38 7.60 1s1iB1 PHE 185 HZ 0.12 0.12 -0.18 -0.04 7.32 7.34 1s1iB1 HIS 186 H 1.32 -0.20 -0.04 -0.55 8.41 8.94 1s1iB1 HIS 186 HA 0.13 0.20 0.63 -0.75 4.63 4.83 1s1iB1 HIS 186 HB2 0.09 0.05 0.07 -0.04 3.26 3.43 1s1iB1 HIS 186 HB3 0.29 -0.08 0.07 -0.04 3.20 3.43 1s1iB1 HIS 186 HD2 0.04 -0.00 -0.11 -0.04 6.97 6.85 1s1iB1 HIS 186 HE1 0.05 0.36 -0.11 -0.04 7.75 8.01 1s1iB1 LYS 187 H -0.10 0.17 0.05 -0.55 8.42 7.98 1s1iB1 LYS 187 HA -0.19 -0.02 0.26 -0.75 4.32 3.61 1s1iB1 LYS 187 HB2 -0.74 0.25 -0.17 -0.04 1.87 1.17 1s1iB1 LYS 187 HB3 -0.26 -0.01 0.15 -0.04 1.79 1.62 1s1iB1 LYS 187 HG2 -1.33 -0.11 -0.32 -0.04 1.46 -0.34 1s1iB1 LYS 187 HG3 -0.18 0.02 -0.08 -0.04 1.46 1.18 1s1iB1 LYS 187 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.64 1s1iB1 LYS 187 HD3 -0.10 0.06 0.01 -0.04 1.68 1.61 1s1iB1 LYS 187 HE2 0.00 -0.15 -0.04 -0.04 2.99 2.76 1s1iB1 LYS 187 HE3 0.08 -0.01 -0.02 -0.04 2.99 3.00 1s1iB1 TYR 188 H 0.01 0.40 -0.38 -0.55 8.29 7.77 1s1iB1 TYR 188 HA -0.07 0.03 0.30 -0.75 4.56 4.06 1s1iB1 TYR 188 HB2 -0.10 0.22 0.05 -0.04 3.06 3.19 1s1iB1 TYR 188 HB3 0.00 0.41 0.11 -0.04 2.98 3.46 1s1iB1 TYR 188 HD2 0.04 0.06 -0.13 -0.04 7.15 7.08 1s1iB1 TYR 188 HE2 0.19 -0.06 -0.36 -0.04 6.85 6.57 1s1iB1 ARG 189 H -1.40 0.26 0.12 -0.55 8.46 6.88 1s1iB1 ARG 189 HA 0.01 0.07 0.37 -0.75 4.34 4.02 1s1iB1 ARG 189 HB2 0.20 -0.03 -0.20 -0.04 1.90 1.84 1s1iB1 ARG 189 HB3 -0.05 0.17 0.18 -0.04 1.80 2.07 1s1iB1 ARG 189 HG2 0.01 -0.04 0.07 -0.04 1.67 1.66 1s1iB1 ARG 189 HG3 -0.30 0.00 0.21 -0.04 1.67 1.54 1s1iB1 ARG 189 HD2 0.22 -0.01 0.03 -0.04 3.22 3.42 1s1iB1 ARG 189 HD3 0.24 -0.04 0.05 -0.04 3.22 3.44 1s1iB1 LEU 190 H -0.20 -0.16 -0.62 -0.55 8.37 6.85 1s1iB1 LEU 190 HA -0.27 0.24 0.80 -0.75 4.35 4.37 1s1iB1 LEU 190 HB2 -0.06 0.00 -0.02 -0.04 1.64 1.52 1s1iB1 LEU 190 HB3 -0.10 -0.07 -0.12 -0.04 1.64 1.32 1s1iB1 LEU 190 HG -0.07 0.11 -0.52 -0.04 1.64 1.13 1s1iB1 LEU 190 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.73 1s1iB1 LEU 190 HD23 -0.12 -0.06 -0.43 -0.04 0.89 0.24 1s1iB1 LYS 191 H -0.13 -0.15 -0.02 -0.55 8.42 7.56 1s1iB1 LYS 191 HA -0.01 0.34 0.97 -0.75 4.32 4.87 1s1iB1 LYS 191 HB2 -0.05 -0.00 0.05 -0.04 1.87 1.83 1s1iB1 LYS 191 HB3 -0.06 0.10 -0.16 -0.04 1.79 1.63 1s1iB1 LYS 191 HG2 -0.10 -0.10 -0.18 -0.04 1.46 1.03 1s1iB1 LYS 191 HG3 -0.09 -0.02 -0.48 -0.04 1.46 0.82 1s1iB1 LYS 191 HD2 -0.07 0.01 -0.08 -0.04 1.69 1.51 1s1iB1 LYS 191 HD3 -0.08 0.01 -0.09 -0.04 1.68 1.48 1s1iB1 LYS 191 HE2 -0.05 -0.07 -0.02 -0.04 2.99 2.80 1s1iB1 LYS 191 HE3 -0.03 0.22 -0.08 -0.04 2.99 3.05 1s1iB1 ARG 192 H -0.03 0.13 0.09 -0.55 8.46 8.09 1s1iB1 ARG 192 HA -0.07 0.71 0.62 -0.75 4.34 4.84 1s1iB1 ARG 192 HB2 -0.04 -0.03 0.07 -0.04 1.90 1.87 1s1iB1 ARG 192 HB3 -0.05 -0.03 -0.22 -0.04 1.80 1.46 1s1iB1 ARG 192 HG2 -0.06 -0.31 -0.96 -0.04 1.67 0.30 1s1iB1 ARG 192 HG3 -0.04 -0.01 -0.23 -0.04 1.67 1.36 1s1iB1 ARG 192 HD2 -0.03 -0.04 -0.07 -0.04 3.22 3.03 1s1iB1 ARG 192 HD3 -0.03 0.01 -0.06 -0.04 3.22 3.09 1s1iB1 ASN 193 H -0.05 0.40 0.34 -0.55 8.53 8.67 1s1iB1 ASN 193 HA 0.08 0.01 0.27 -0.75 4.76 4.36 1s1iB1 ASN 193 HB2 0.18 0.00 0.09 -0.04 2.88 3.11 1s1iB1 ASN 193 HB3 0.03 0.25 0.03 -0.04 2.79 3.05 1s1iB1 ASN 193 HD21 0.15 0.00 0.16 -0.04 7.03 7.30 1s1iB1 ASN 193 HD22 0.36 0.06 -0.19 -0.04 7.74 7.93 1s1iB1 SER 194 H 0.27 0.23 0.16 -0.55 8.46 8.57 1s1iB1 SER 194 HA 0.35 0.20 1.05 -0.75 4.49 5.34 1s1iB1 SER 194 HB2 0.08 0.05 0.02 -0.04 3.95 4.06 1s1iB1 SER 194 HB3 0.09 -0.09 -0.02 -0.04 3.93 3.86 1s1iB1 TRP 195 H 0.17 0.27 0.20 -0.55 7.97 8.06 1s1iB1 TRP 195 HA -0.10 0.27 0.95 -0.75 4.62 4.99 1s1iB1 TRP 195 HB2 -0.42 -0.01 -0.35 -0.04 3.23 2.41 1s1iB1 TRP 195 HB3 -1.26 -0.02 -0.09 -0.04 3.23 1.82 1s1iB1 TRP 195 HD1 -0.26 -0.05 -0.15 -0.04 7.22 6.73 1s1iB1 TRP 195 HE1 -0.08 -0.03 0.00 -0.04 10.20 10.05 1s1iB1 TRP 195 HE3 0.02 0.51 0.14 -0.04 7.59 8.21 1s1iB1 TRP 195 HZ2 -0.04 0.02 0.05 -0.04 7.44 7.43 1s1iB1 TRP 195 HZ3 0.00 0.00 -0.01 -0.04 7.13 7.09 1s1iB1 TRP 195 HH2 -0.02 0.01 0.01 -0.04 7.19 7.14 1s1iB1 PRO 196 HA -5.27 0.08 0.30 -0.51 4.44 -0.96 1s1iB1 PRO 196 HB2 -0.73 0.10 0.12 -0.04 2.28 1.72 1s1iB1 PRO 196 HB3 -0.63 -0.01 0.10 -0.04 2.02 1.43 1s1iB1 PRO 196 HG2 -0.40 0.04 -0.04 -0.04 2.03 1.59 1s1iB1 PRO 196 HG3 -0.28 0.00 0.05 -0.04 2.03 1.76 1s1iB1 PRO 196 HD2 -0.31 0.13 0.51 -0.04 3.68 3.97 1s1iB1 PRO 196 HD3 -0.32 0.05 -0.01 -0.04 3.65 3.33 1s1iB1 LYS 197 H -1.43 0.17 0.17 -0.55 8.42 6.78 1s1iB1 LYS 197 HA -0.57 0.25 1.06 -0.75 4.32 4.31 1s1iB1 LYS 197 HB2 -0.09 0.09 0.11 -0.04 1.87 1.94 1s1iB1 LYS 197 HB3 -0.26 0.00 0.03 -0.04 1.79 1.53 1s1iB1 LYS 197 HG2 -0.05 0.02 -0.50 -0.04 1.46 0.89 1s1iB1 LYS 197 HG3 0.24 0.01 -0.07 -0.04 1.46 1.59 1s1iB1 LYS 197 HD2 0.78 -0.00 0.06 -0.04 1.69 2.49 1s1iB1 LYS 197 HD3 -0.20 -0.08 0.22 -0.04 1.68 1.59 1s1iB1 LYS 197 HE2 0.20 0.03 -0.03 -0.04 2.99 3.15 1s1iB1 LYS 197 HE3 0.23 -0.03 0.03 -0.04 2.99 3.18 1s1iB1 THR 198 H -0.18 0.24 0.19 -0.55 8.28 7.98 1s1iB1 THR 198 HA -0.12 0.17 0.77 -0.75 4.39 4.46 1s1iB1 THR 198 HB -0.11 0.01 -0.04 -0.04 4.32 4.13 1s1iB1 THR 198 HG23 -0.01 -0.01 -0.16 -0.04 1.22 0.99 1s1iB1 ARG 199 H -0.08 0.26 -0.04 -0.55 8.46 8.05 1s1iB1 ARG 199 HA -0.17 0.36 1.70 -0.75 4.34 5.49 1s1iB1 ARG 199 HB2 -0.14 -0.02 -0.08 -0.04 1.90 1.63 1s1iB1 ARG 199 HB3 -0.07 0.01 -0.38 -0.04 1.80 1.32 1s1iB1 ARG 199 HG2 -0.11 0.04 0.05 -0.04 1.67 1.61 1s1iB1 ARG 199 HG3 -0.05 -0.02 -0.05 -0.04 1.67 1.51 1s1iB1 ARG 199 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1s1iB1 ARG 199 HD3 -0.07 -0.17 -0.07 -0.04 3.22 2.88 1s1iB1 GLY 200 H -0.54 0.13 0.03 -0.55 8.43 7.51 1s1iB1 GLY 200 HA2 -0.68 0.02 0.29 -0.51 4.01 3.13 1s1iB1 GLY 200 HA3 -0.97 0.02 0.45 -0.51 4.01 3.00 1s1iB1 VAL 201 H -0.29 0.08 0.22 -0.55 8.24 7.70 1s1iB1 VAL 201 HA 0.03 0.30 0.28 -0.75 4.13 3.99 1s1iB1 VAL 201 HB -0.08 -0.09 0.08 -0.04 2.12 2.00 1s1iB1 VAL 201 HG13 -0.16 -0.01 -0.12 -0.04 0.97 0.65 1s1iB1 VAL 201 HG23 0.06 0.07 -0.12 -0.04 0.95 0.92 1s1iB1 ALA 202 H -0.03 0.52 -0.16 -0.55 8.40 8.17 1s1iB1 ALA 202 HA -0.07 -0.03 0.42 -0.75 4.34 3.91 1s1iB1 ALA 202 HB3 -0.03 -0.04 -0.10 -0.04 1.41 1.20 1s1iB1 MET 203 H 0.05 0.31 0.02 -0.55 8.47 8.30 1s1iB1 MET 203 HA -0.06 0.09 0.43 -0.75 4.52 4.22 1s1iB1 MET 203 HB2 -0.01 -0.03 0.01 -0.04 2.15 2.07 1s1iB1 MET 203 HB3 -0.32 -0.05 -0.16 -0.04 2.03 1.46 1s1iB1 MET 203 HG2 -0.14 0.00 -0.01 -0.04 2.63 2.45 1s1iB1 MET 203 HG3 -0.15 -0.07 0.04 -0.04 2.56 2.33 1s1iB1 MET 203 HE3 -0.04 -0.03 -0.12 -0.04 2.10 1.87 1s1iB1 ASN 204 H -0.10 0.35 0.05 -0.55 8.53 8.29 1s1iB1 ASN 204 HA -0.08 -0.05 0.12 -0.75 4.76 3.99 1s1iB1 ASN 204 HB2 -0.02 -0.17 -0.13 -0.04 2.88 2.52 1s1iB1 ASN 204 HB3 -0.03 0.56 -0.83 -0.04 2.79 2.44 1s1iB1 ASN 204 HD21 -0.04 -0.01 -0.11 -0.04 7.03 6.83 1s1iB1 ASN 204 HD22 -0.05 -0.09 -0.41 -0.04 7.74 7.14 1s1iB1 PRO 205 HA -0.02 -0.07 0.43 -0.51 4.44 4.27 1s1iB1 PRO 205 HB2 -0.00 0.10 -0.01 -0.04 2.28 2.32 1s1iB1 PRO 205 HB3 0.00 -0.06 0.15 -0.04 2.02 2.07 1s1iB1 PRO 205 HG2 -0.01 0.08 0.09 -0.04 2.03 2.15 1s1iB1 PRO 205 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 1s1iB1 PRO 205 HD2 -0.03 0.19 0.36 -0.04 3.68 4.16 1s1iB1 PRO 205 HD3 -0.02 0.11 -0.27 -0.04 3.65 3.43 1s1iB1 VAL 206 H -0.04 0.26 -0.07 -0.55 8.24 7.84 1s1iB1 VAL 206 HA -0.04 0.12 0.56 -0.75 4.13 4.02 1s1iB1 VAL 206 HB -0.02 0.24 0.03 -0.04 2.12 2.33 1s1iB1 VAL 206 HG13 -0.04 -0.02 0.10 -0.04 0.97 0.97 1s1iB1 VAL 206 HG23 -0.03 -0.03 -0.45 -0.04 0.95 0.39 1s1iB1 ASP 207 H -0.11 0.36 -0.11 -0.55 8.40 7.99 1s1iB1 ASP 207 HA -0.18 0.11 0.33 -0.75 4.63 4.14 1s1iB1 ASP 207 HB2 -0.54 -0.02 -0.11 -0.04 2.71 1.99 1s1iB1 ASP 207 HB3 -0.22 0.12 -0.23 -0.04 2.70 2.33 1s1iB1 HIS 208 H -0.23 0.35 0.05 -0.55 8.41 8.04 1s1iB1 HIS 208 HA 0.04 0.16 0.59 -0.75 4.63 4.67 1s1iB1 HIS 208 HB2 0.18 0.24 -0.27 -0.04 3.26 3.37 1s1iB1 HIS 208 HB3 0.12 0.05 0.18 -0.04 3.20 3.50 1s1iB1 HIS 208 HD2 0.04 -0.13 -0.30 -0.04 6.97 6.54 1s1iB1 HIS 208 HE1 -0.03 0.01 -0.14 -0.04 7.75 7.54 1s1iB1 PRO 209 HA 0.03 0.09 0.59 -0.51 4.44 4.65 1s1iB1 PRO 209 HB2 -0.07 0.05 -0.02 -0.04 2.28 2.20 1s1iB1 PRO 209 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 1s1iB1 PRO 209 HG2 0.03 0.03 0.09 -0.04 2.03 2.13 1s1iB1 PRO 209 HG3 0.03 0.08 0.02 -0.04 2.03 2.12 1s1iB1 PRO 209 HD2 0.20 0.12 0.23 -0.04 3.68 4.18 1s1iB1 PRO 209 HD3 0.09 0.14 -0.06 -0.04 3.65 3.77 1s1iB1 HIS 210 H 0.04 0.23 -0.06 -0.55 8.41 8.08 1s1iB1 HIS 210 HA 0.07 -0.15 0.40 -0.75 4.63 4.20 1s1iB1 HIS 210 HB2 0.24 -0.01 -0.20 -0.04 3.26 3.25 1s1iB1 HIS 210 HB3 0.10 0.10 -0.04 -0.04 3.20 3.32 1s1iB1 HIS 210 HD2 -0.04 0.15 0.20 -0.04 6.97 7.24 1s1iB1 HIS 210 HE1 0.00 -0.01 0.04 -0.04 7.75 7.74 1s1iB1 GLY 211 H 0.28 0.05 -0.34 -0.55 8.43 7.87 1s1iB1 GLY 211 HA2 -0.01 -0.10 0.20 -0.51 4.01 3.58 1s1iB1 GLY 211 HA3 0.04 0.01 0.32 -0.51 4.01 3.87 1s1iB1 GLY 212 H 0.02 -0.04 0.25 -0.55 8.43 8.12 1s1iB1 GLY 212 HA2 -0.02 0.24 0.53 -0.51 4.01 4.25 1s1iB1 GLY 212 HA3 0.01 -0.09 0.35 -0.51 4.01 3.77 1s1iB1 GLY 213 H 0.03 0.30 0.18 -0.55 8.43 8.39 1s1iB1 GLY 213 HA2 0.16 -0.05 0.28 -0.51 4.01 3.89 1s1iB1 GLY 213 HA3 0.23 0.19 0.43 -0.51 4.01 4.36 1s1iB1 ASN 214 H 0.26 0.10 0.08 -0.55 8.53 8.42 1s1iB1 ASN 214 HA 0.08 0.06 0.39 -0.75 4.76 4.54 1s1iB1 ASN 214 HB2 0.15 -0.06 0.07 -0.04 2.88 3.01 1s1iB1 ASN 214 HB3 0.10 0.02 0.01 -0.04 2.79 2.88 1s1iB1 ASN 214 HD21 0.04 0.00 0.00 -0.04 7.03 7.03 1s1iB1 ASN 214 HD22 0.05 0.05 0.04 -0.04 7.74 7.84 1s1iB1 HIS 215 H 0.26 -0.01 -0.32 -0.55 8.41 7.79 1s1iB1 HIS 215 HA -0.00 0.27 0.83 -0.75 4.63 4.98 1s1iB1 HIS 215 HB2 0.06 0.01 -0.13 -0.04 3.26 3.15 1s1iB1 HIS 215 HB3 0.08 -0.08 0.05 -0.04 3.20 3.21 1s1iB1 HIS 215 HD2 0.01 0.04 -0.00 -0.04 6.97 6.98 1s1iB1 HIS 215 HE1 -0.00 0.02 0.01 -0.04 7.75 7.73 1s1iB1 GLN 216 H 0.45 0.02 0.02 -0.55 8.47 8.40 1s1iB1 GLN 216 HA -0.20 0.21 0.45 -0.75 4.36 4.06 1s1iB1 GLN 216 HB2 0.31 -0.12 0.21 -0.04 2.15 2.50 1s1iB1 GLN 216 HB3 0.03 0.11 0.14 -0.04 2.02 2.25 1s1iB1 GLN 216 HG2 -0.24 -0.06 -0.04 -0.04 2.40 2.02 1s1iB1 GLN 216 HG3 0.03 -0.01 0.01 -0.04 2.39 2.38 1s1iB1 GLN 216 HE21 -0.12 0.01 -0.67 -0.04 6.97 6.14 1s1iB1 GLN 216 HE22 -0.23 -0.07 -0.22 -0.04 7.69 7.12 1s1iB1 HIS 217 H 0.11 0.01 0.10 -0.55 8.41 8.08 1s1iB1 HIS 217 HA 0.07 -0.00 0.29 -0.75 4.63 4.23 1s1iB1 HIS 217 HB2 0.05 -0.06 0.18 -0.04 3.26 3.39 1s1iB1 HIS 217 HB3 0.06 -0.07 -0.02 -0.04 3.20 3.12 1s1iB1 HIS 217 HD2 0.09 -0.15 -0.33 -0.04 6.97 6.52 1s1iB1 HIS 217 HE1 0.04 0.08 -0.05 -0.04 7.75 7.79 1s1iB1 ILE 218 H 0.30 0.22 0.18 -0.55 8.25 8.40 1s1iB1 ILE 218 HA 0.27 0.14 0.62 -0.75 4.18 4.46 1s1iB1 ILE 218 HB 0.07 0.10 0.04 -0.04 1.89 2.07 1s1iB1 ILE 218 HG12 0.10 -0.02 -0.10 -0.04 1.49 1.42 1s1iB1 ILE 218 HG13 0.13 -0.14 -0.04 -0.04 1.21 1.11 1s1iB1 ILE 218 HG23 0.32 -0.03 -0.14 -0.04 0.93 1.04 1s1iB1 ILE 218 HD13 0.05 0.02 -0.37 -0.04 0.88 0.54 1s1iB1 GLY 219 H 0.08 0.07 0.16 -0.55 8.43 8.19 1s1iB1 GLY 219 HA2 0.08 0.06 0.63 -0.51 4.01 4.27 1s1iB1 GLY 219 HA3 0.03 0.02 0.37 -0.51 4.01 3.92 1s1iB1 LYS 220 H -0.00 0.04 0.16 -0.55 8.42 8.07 1s1iB1 LYS 220 HA -0.00 0.04 0.14 -0.75 4.32 3.74 1s1iB1 LYS 220 HB2 -0.01 0.03 0.05 -0.04 1.87 1.90 1s1iB1 LYS 220 HB3 -0.01 0.00 0.14 -0.04 1.79 1.89 1s1iB1 LYS 220 HG2 -0.01 0.01 0.06 -0.04 1.46 1.48 1s1iB1 LYS 220 HG3 -0.01 -0.05 0.16 -0.04 1.46 1.53 1s1iB1 LYS 220 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.66 1s1iB1 LYS 220 HD3 -0.02 -0.01 0.05 -0.04 1.68 1.67 1s1iB1 LYS 220 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1s1iB1 LYS 220 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 1s1iB1 ALA 221 H -0.00 0.19 0.13 -0.55 8.40 8.17 1s1iB1 ALA 221 HA -0.01 0.03 0.32 -0.75 4.34 3.93 1s1iB1 ALA 221 HB3 -0.04 0.07 0.29 -0.04 1.41 1.70 1s1iB1 SER 222 H -0.03 0.28 0.09 -0.55 8.46 8.25 1s1iB1 SER 222 HA 0.01 0.01 0.34 -0.75 4.49 4.10 1s1iB1 SER 222 HB2 0.02 0.26 0.49 -0.04 3.95 4.68 1s1iB1 SER 222 HB3 0.03 -0.07 0.22 -0.04 3.93 4.07 1s1iB1 THR 223 H -0.00 0.11 -0.40 -0.55 8.28 7.44 1s1iB1 THR 223 HA 0.01 0.22 0.69 -0.75 4.39 4.55 1s1iB1 THR 223 HB 0.01 -0.02 -0.07 -0.04 4.32 4.19 1s1iB1 THR 223 HG23 0.00 -0.02 -0.09 -0.04 1.22 1.07 1s1iB1 ILE 224 H 0.00 0.53 0.01 -0.55 8.25 8.24 1s1iB1 ILE 224 HA -0.00 0.10 0.86 -0.75 4.18 4.38 1s1iB1 ILE 224 HB -0.00 0.13 -0.14 -0.04 1.89 1.84 1s1iB1 ILE 224 HG12 -0.01 -0.02 0.10 -0.04 1.49 1.53 1s1iB1 ILE 224 HG13 -0.00 -0.04 0.06 -0.04 1.21 1.19 1s1iB1 ILE 224 HG23 0.01 0.12 -0.30 -0.04 0.93 0.71 1s1iB1 ILE 224 HD13 0.00 -0.05 0.12 -0.04 0.88 0.91 1s1iB1 SER 225 H 0.00 0.10 0.10 -0.55 8.46 8.12 1s1iB1 SER 225 HA 0.00 0.09 0.77 -0.75 4.49 4.60 1s1iB1 SER 225 HB2 0.00 0.07 0.06 -0.04 3.95 4.05 1s1iB1 SER 225 HB3 0.00 -0.05 0.19 -0.04 3.93 4.03 1s1iB1 ARG 226 H 0.00 0.08 0.17 -0.55 8.46 8.16 1s1iB1 ARG 226 HA 0.01 0.13 0.67 -0.75 4.34 4.39 1s1iB1 ARG 226 HB2 0.00 0.01 0.17 -0.04 1.90 2.04 1s1iB1 ARG 226 HB3 0.00 -0.01 0.15 -0.04 1.80 1.91 1s1iB1 ARG 226 HG2 0.00 -0.13 0.16 -0.04 1.67 1.67 1s1iB1 ARG 226 HG3 0.00 0.03 0.06 -0.04 1.67 1.72 1s1iB1 ARG 226 HD2 0.00 0.02 -0.28 -0.04 3.22 2.92 1s1iB1 ARG 226 HD3 0.00 0.02 -0.05 -0.04 3.22 3.15 1s1iB1 GLY 227 H 0.01 0.20 0.08 -0.55 8.43 8.16 1s1iB1 GLY 227 HA2 0.00 0.00 0.26 -0.51 4.01 3.76 1s1iB1 GLY 227 HA3 0.00 0.09 0.14 -0.51 4.01 3.73 1s1iB1 ALA 228 H 0.01 0.13 -1.03 -0.55 8.40 6.96 1s1iB1 ALA 228 HA 0.00 -0.00 0.44 -0.75 4.34 4.03 1s1iB1 ALA 228 HB3 0.01 -0.01 -0.06 -0.04 1.41 1.30 1s1iB1 VAL 229 H 0.01 0.03 0.17 -0.55 8.24 7.90 1s1iB1 VAL 229 HA 0.01 0.04 0.41 -0.75 4.13 3.84 1s1iB1 VAL 229 HB 0.01 -0.08 0.12 -0.04 2.12 2.13 1s1iB1 VAL 229 HG13 0.01 0.01 0.06 -0.04 0.97 1.00 1s1iB1 VAL 229 HG23 0.01 0.06 -0.02 -0.04 0.95 0.96 1s1iB1 SER 230 H 0.01 0.00 0.13 -0.55 8.46 8.05 1s1iB1 SER 230 HA 0.02 0.17 0.23 -0.75 4.49 4.15 1s1iB1 SER 230 HB2 0.02 -0.11 0.15 -0.04 3.95 3.97 1s1iB1 SER 230 HB3 0.02 0.02 0.13 -0.04 3.93 4.05 1s1iB1 GLY 231 H 0.03 0.02 0.11 -0.55 8.43 8.04 1s1iB1 GLY 231 HA2 0.04 -0.12 0.45 -0.51 4.01 3.87 1s1iB1 GLY 231 HA3 0.02 0.08 0.81 -0.51 4.01 4.42 1s1iB1 GLN 232 H 0.02 0.28 -0.02 -0.55 8.47 8.20 1s1iB1 GLN 232 HA 0.02 0.03 0.49 -0.75 4.36 4.14 1s1iB1 GLN 232 HB2 0.01 -0.08 0.13 -0.04 2.15 2.16 1s1iB1 GLN 232 HB3 0.01 0.13 0.03 -0.04 2.02 2.15 1s1iB1 GLN 232 HG2 0.00 -0.08 0.06 -0.04 2.40 2.34 1s1iB1 GLN 232 HG3 0.00 -0.07 0.11 -0.04 2.39 2.39 1s1iB1 GLN 232 HE21 -0.03 -0.01 0.05 -0.04 6.97 6.94 1s1iB1 GLN 232 HE22 -0.01 -0.04 0.08 -0.04 7.69 7.67 1s1iB1 LYS 233 H 0.01 0.36 0.23 -0.55 8.42 8.47 1s1iB1 LYS 233 HA 0.01 0.01 0.22 -0.75 4.32 3.80 1s1iB1 LYS 233 HB2 0.02 -0.20 0.12 -0.04 1.87 1.77 1s1iB1 LYS 233 HB3 0.02 0.07 0.19 -0.04 1.79 2.02 1s1iB1 LYS 233 HG2 0.03 -0.16 -0.14 -0.04 1.46 1.15 1s1iB1 LYS 233 HG3 0.03 0.26 -1.15 -0.04 1.46 0.56 1s1iB1 LYS 233 HD2 0.04 0.07 -0.40 -0.04 1.69 1.35 1s1iB1 LYS 233 HD3 0.03 -0.09 -0.04 -0.04 1.68 1.55 1s1iB1 LYS 233 HE2 0.05 -0.04 -0.00 -0.04 2.99 2.95 1s1iB1 LYS 233 HE3 0.05 -0.10 0.01 -0.04 2.99 2.91 1s1iB1 ALA 234 H 0.03 0.05 -0.02 -0.55 8.40 7.91 1s1iB1 ALA 234 HA 0.04 -0.01 0.29 -0.75 4.34 3.91 1s1iB1 ALA 234 HB3 0.06 0.05 -0.05 -0.04 1.41 1.43 1s1iB1 GLY 235 H 0.09 0.04 0.13 -0.55 8.43 8.14 1s1iB1 GLY 235 HA2 0.08 -0.03 0.34 -0.51 4.01 3.89 1s1iB1 GLY 235 HA3 0.06 0.00 0.42 -0.51 4.01 3.98 1s1iB1 LEU 236 H 0.03 0.27 0.21 -0.55 8.37 8.33 1s1iB1 LEU 236 HA 0.02 -0.00 0.55 -0.75 4.35 4.16 1s1iB1 LEU 236 HB2 0.01 0.10 0.22 -0.04 1.64 1.93 1s1iB1 LEU 236 HB3 0.01 -0.07 0.05 -0.04 1.64 1.60 1s1iB1 LEU 236 HG 0.02 -0.04 0.06 -0.04 1.64 1.64 1s1iB1 LEU 236 HD13 0.03 0.09 0.16 -0.04 0.93 1.16 1s1iB1 LEU 236 HD23 0.01 -0.03 0.03 -0.04 0.89 0.87 1s1iB1 ILE 237 H 0.01 0.05 -0.06 -0.55 8.25 7.70 1s1iB1 ILE 237 HA 0.01 0.16 0.40 -0.75 4.18 4.00 1s1iB1 ILE 237 HB 0.01 0.18 0.12 -0.04 1.89 2.16 1s1iB1 ILE 237 HG12 0.01 -0.03 0.01 -0.04 1.49 1.44 1s1iB1 ILE 237 HG13 0.01 0.05 -0.14 -0.04 1.21 1.09 1s1iB1 ILE 237 HG23 0.01 -0.11 0.05 -0.04 0.93 0.84 1s1iB1 ILE 237 HD13 0.01 -0.04 0.04 -0.04 0.88 0.85 1s1iB1 ALA 238 H 0.01 0.02 0.00 -0.55 8.40 7.88 1s1iB1 ALA 238 HA 0.00 0.24 0.68 -0.75 4.34 4.51 1s1iB1 ALA 238 HB3 0.00 -0.04 0.09 -0.04 1.41 1.42 1s1iB1 ALA 239 H 0.00 0.28 0.18 -0.55 8.40 8.32 1s1iB1 ALA 239 HA 0.00 0.16 0.78 -0.75 4.34 4.53 1s1iB1 ALA 239 HB3 0.01 0.00 -0.08 -0.04 1.41 1.30 1s1iB1 ARG 240 H 0.00 0.23 0.05 -0.55 8.46 8.19 1s1iB1 ARG 240 HA 0.00 0.14 0.95 -0.75 4.34 4.68 1s1iB1 ARG 240 HB2 0.00 0.01 0.02 -0.04 1.90 1.89 1s1iB1 ARG 240 HB3 0.00 -0.02 0.01 -0.04 1.80 1.75 1s1iB1 ARG 240 HG2 0.00 0.09 0.14 -0.04 1.67 1.86 1s1iB1 ARG 240 HG3 0.00 0.01 -0.01 -0.04 1.67 1.62 1s1iB1 ARG 240 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 1s1iB1 ARG 240 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 1s1iB1 ARG 241 H 0.00 0.11 0.08 -0.55 8.46 8.10 1s1iB1 ARG 241 HA 0.00 -0.03 0.41 -0.75 4.34 3.97 1s1iB1 ARG 241 HB2 0.00 -0.06 0.00 -0.04 1.90 1.81 1s1iB1 ARG 241 HB3 0.00 0.08 -0.29 -0.04 1.80 1.55 1s1iB1 ARG 241 HG2 0.00 0.24 -0.27 -0.04 1.67 1.60 1s1iB1 ARG 241 HG3 0.00 -0.06 -0.01 -0.04 1.67 1.56 1s1iB1 ARG 241 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.10 1s1iB1 ARG 241 HD3 0.00 -0.06 -0.03 -0.04 3.22 3.09 1s1iB1 THR 242 H 0.01 0.01 0.01 -0.55 8.28 7.76 1s1iB1 THR 242 HA 0.01 0.15 0.53 -0.75 4.39 4.32 1s1iB1 THR 242 HB 0.01 -0.04 0.01 -0.04 4.32 4.26 1s1iB1 THR 242 HG23 0.01 0.00 0.09 -0.04 1.22 1.28 1s1iB1 GLY 243 H 0.01 0.27 0.23 -0.55 8.43 8.39 1s1iB1 GLY 243 HA2 0.01 -0.03 0.23 -0.51 4.01 3.71 1s1iB1 GLY 243 HA3 0.01 0.19 0.66 -0.51 4.01 4.35 1s1iB1 LEU 244 H 0.01 0.12 0.05 -0.55 8.37 8.00 1s1iB1 LEU 244 HA 0.01 0.09 0.21 -0.75 4.35 3.91 1s1iB1 LEU 244 HB2 0.00 -0.00 0.09 -0.04 1.64 1.69 1s1iB1 LEU 244 HB3 0.00 0.02 0.08 -0.04 1.64 1.70 1s1iB1 LEU 244 HG 0.00 -0.00 0.04 -0.04 1.64 1.64 1s1iB1 LEU 244 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 1s1iB1 LEU 244 HD23 0.00 0.01 0.04 -0.04 0.89 0.90