============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 27 1.000 32.604 15.732 72.563 -99.200 -91.000 PHE 29 1.000 28.068 12.028 70.386 -99.200 -91.000 TYR 32 0.840 30.554 17.456 77.009 -99.200 -91.000 HIS 35 0.900 22.339 23.042 71.148 -99.200 -91.000 TRP 36 1.040 21.659 17.884 63.997 -99.200 -91.000 TRP6 36 1.020 23.414 17.731 62.429 -99.200 -91.000 TRP 47 1.040 18.335 25.171 68.680 -99.200 -91.000 TRP6 47 1.020 16.127 24.394 68.994 -99.200 -91.000 TYR 53 0.840 22.296 12.234 80.058 -99.200 -91.000 TYR 59 0.840 14.082 19.597 74.880 -99.200 -91.000 TYR 60 0.840 12.776 17.346 66.749 -99.200 -91.000 PHE 68 1.000 14.469 19.453 59.088 -99.200 -91.000 TYR 80 0.840 23.278 8.436 63.001 -99.200 -91.000 TYR 94 0.840 20.394 21.887 57.413 -99.200 -91.000 TYR 95 0.840 27.648 26.005 60.420 -99.200 -91.000 HIS 106 0.900 26.770 27.191 82.891 -99.200 -91.000 TYR 107 0.840 26.965 29.457 91.025 -99.200 -91.000 TYR 113 0.840 23.428 24.665 81.476 -99.200 -91.000 TYR 117 0.840 35.367 22.951 71.348 -99.200 -91.000 TRP 118 1.040 29.304 26.606 66.902 -99.200 -91.000 TRP6 118 1.020 27.198 27.188 66.009 -99.200 -91.000 PHE 137 1.000 37.597 26.015 30.833 -99.200 -91.000 TYR 158 0.840 31.121 25.228 40.993 -99.200 -91.000 PHE 159 1.000 22.834 23.013 41.339 -99.200 -91.000 TRP 167 1.040 46.070 28.701 44.664 -99.200 -91.000 TRP6 167 1.020 46.602 29.001 42.385 -99.200 -91.000 HIS 177 0.900 42.675 38.209 47.887 -99.200 -91.000 PHE 179 1.000 38.179 37.248 43.530 -99.200 -91.000 TYR 189 0.840 25.847 28.032 42.293 -99.200 -91.000 TYR 207 0.840 53.445 29.686 41.463 -99.200 -91.000 HIS 213 0.900 31.112 20.027 42.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3idxH1 GLN 1 HA -0.02 -0.09 0.23 -0.75 4.36 3.71 3idxH1 GLN 1 HB2 -0.01 -0.04 0.06 -0.04 2.15 2.12 3idxH1 GLN 1 HB3 -0.01 0.05 -0.11 -0.04 2.02 1.91 3idxH1 GLN 1 HG2 0.01 -0.00 0.01 -0.04 2.40 2.37 3idxH1 GLN 1 HG3 0.01 0.01 0.02 -0.04 2.39 2.39 3idxH1 GLN 1 HE21 0.01 -0.01 0.03 -0.04 6.97 6.95 3idxH1 GLN 1 HE22 0.01 0.01 0.03 -0.04 7.69 7.70 3idxH1 VAL 2 H -0.19 0.05 0.09 -0.55 8.24 7.64 3idxH1 VAL 2 HA -0.09 0.11 0.56 -0.75 4.13 3.96 3idxH1 VAL 2 HB -1.30 -0.03 0.13 -0.04 2.12 0.88 3idxH1 VAL 2 HG13 -0.80 -0.02 -0.18 -0.04 0.97 -0.08 3idxH1 VAL 2 HG23 -0.53 -0.00 -0.02 -0.04 0.95 0.35 3idxH1 GLN 3 H 0.02 0.62 0.42 -0.55 8.47 8.99 3idxH1 GLN 3 HA 0.01 0.12 0.91 -0.75 4.36 4.64 3idxH1 GLN 3 HB2 0.00 -0.02 0.07 -0.04 2.15 2.16 3idxH1 GLN 3 HB3 0.01 -0.03 -0.04 -0.04 2.02 1.92 3idxH1 GLN 3 HG2 0.01 0.00 -0.12 -0.04 2.40 2.25 3idxH1 GLN 3 HG3 -0.01 0.17 -0.58 -0.04 2.39 1.93 3idxH1 GLN 3 HE21 0.00 -0.05 -0.05 -0.04 6.97 6.84 3idxH1 GLN 3 HE22 0.01 -0.00 -0.09 -0.04 7.69 7.56 3idxH1 LEU 4 H 0.05 0.26 0.15 -0.55 8.37 8.29 3idxH1 LEU 4 HA 0.03 0.33 0.84 -0.75 4.35 4.80 3idxH1 LEU 4 HB2 0.07 -0.01 -0.12 -0.04 1.64 1.54 3idxH1 LEU 4 HB3 0.02 -0.05 -0.11 -0.04 1.64 1.46 3idxH1 LEU 4 HG 0.04 -0.04 -0.54 -0.04 1.64 1.05 3idxH1 LEU 4 HD13 -0.00 -0.03 -0.38 -0.04 0.93 0.48 3idxH1 LEU 4 HD23 0.17 0.05 -0.10 -0.04 0.89 0.97 3idxH1 VAL 5 H 0.00 0.40 0.15 -0.55 8.24 8.25 3idxH1 VAL 5 HA 0.05 0.08 1.11 -0.75 4.13 4.62 3idxH1 VAL 5 HB 0.00 -0.03 0.18 -0.04 2.12 2.23 3idxH1 VAL 5 HG13 0.02 0.03 -0.07 -0.04 0.97 0.91 3idxH1 VAL 5 HG23 0.02 0.01 -0.21 -0.04 0.95 0.73 3idxH1 GLU 6 H 0.09 0.03 0.18 -0.55 8.60 8.35 3idxH1 GLU 6 HA 0.14 0.32 0.86 -0.75 4.29 4.85 3idxH1 GLU 6 HB2 0.13 -0.02 -0.07 -0.04 2.09 2.09 3idxH1 GLU 6 HB3 0.21 0.10 0.06 -0.04 1.99 2.32 3idxH1 GLU 6 HG2 0.41 0.17 0.03 -0.04 2.34 2.91 3idxH1 GLU 6 HG3 0.19 0.03 0.02 -0.04 2.34 2.54 3idxH1 SER 7 H 0.11 0.51 0.39 -0.55 8.46 8.92 3idxH1 SER 7 HA 0.03 0.12 0.74 -0.75 4.49 4.62 3idxH1 SER 7 HB2 0.04 -0.04 0.00 -0.04 3.95 3.91 3idxH1 SER 7 HB3 0.02 0.00 0.08 -0.04 3.93 3.99 3idxH1 GLY 8 H -0.00 0.15 0.19 -0.55 8.43 8.22 3idxH1 GLY 8 HA2 -0.02 0.06 0.32 -0.51 4.01 3.86 3idxH1 GLY 8 HA3 -0.02 0.17 0.59 -0.51 4.01 4.24 3idxH1 GLY 9 H -0.02 -0.05 0.02 -0.55 8.43 7.83 3idxH1 GLY 9 HA2 -0.06 0.13 0.59 -0.51 4.01 4.16 3idxH1 GLY 9 HA3 -0.03 -0.01 0.22 -0.51 4.01 3.68 3idxH1 GLY 10 H -0.04 0.28 0.35 -0.55 8.43 8.47 3idxH1 GLY 10 HA2 -0.05 0.04 0.28 -0.51 4.01 3.76 3idxH1 GLY 10 HA3 -0.04 0.13 0.73 -0.51 4.01 4.32 3idxH1 VAL 11 H 0.00 0.15 0.19 -0.55 8.24 8.03 3idxH1 VAL 11 HA 0.03 0.31 0.92 -0.75 4.13 4.64 3idxH1 VAL 11 HB 0.08 -0.01 0.01 -0.04 2.12 2.16 3idxH1 VAL 11 HG13 0.19 0.03 -0.08 -0.04 0.97 1.07 3idxH1 VAL 11 HG23 0.08 -0.01 -0.04 -0.04 0.95 0.94 3idxH1 VAL 12 H 0.04 0.52 0.30 -0.55 8.24 8.55 3idxH1 VAL 12 HA 0.01 0.05 0.49 -0.75 4.13 3.93 3idxH1 VAL 12 HB -0.03 0.11 -0.15 -0.04 2.12 2.01 3idxH1 VAL 12 HG13 -0.03 -0.02 -0.27 -0.04 0.97 0.61 3idxH1 VAL 12 HG23 -0.03 0.03 -0.23 -0.04 0.95 0.67 3idxH1 GLN 13 H 0.01 0.09 0.12 -0.55 8.47 8.15 3idxH1 GLN 13 HA 0.04 0.13 0.35 -0.75 4.36 4.12 3idxH1 GLN 13 HB2 0.02 -0.01 0.02 -0.04 2.15 2.13 3idxH1 GLN 13 HB3 0.02 0.14 0.15 -0.04 2.02 2.29 3idxH1 GLN 13 HG2 0.01 -0.05 0.13 -0.04 2.40 2.45 3idxH1 GLN 13 HG3 0.00 -0.01 -0.04 -0.04 2.39 2.31 3idxH1 GLN 13 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 3idxH1 GLN 13 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63 3idxH1 PRO 14 HA 0.02 0.17 0.25 -0.51 4.44 4.37 3idxH1 PRO 14 HB2 0.02 0.00 0.03 -0.04 2.28 2.29 3idxH1 PRO 14 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 3idxH1 PRO 14 HG2 0.02 0.00 0.01 -0.04 2.03 2.02 3idxH1 PRO 14 HG3 0.03 0.03 -0.06 -0.04 2.03 1.99 3idxH1 PRO 14 HD2 0.02 0.09 0.01 -0.04 3.68 3.77 3idxH1 PRO 14 HD3 0.04 0.08 -0.10 -0.04 3.65 3.62 3idxH1 GLY 15 H 0.01 0.58 0.15 -0.55 8.43 8.63 3idxH1 GLY 15 HA2 0.00 -0.04 0.37 -0.51 4.01 3.84 3idxH1 GLY 15 HA3 0.00 0.12 0.69 -0.51 4.01 4.31 3idxH1 ARG 16 H -0.01 0.54 -0.37 -0.55 8.46 8.07 3idxH1 ARG 16 HA -0.02 0.04 0.45 -0.75 4.34 4.05 3idxH1 ARG 16 HB2 -0.02 0.08 0.01 -0.04 1.90 1.92 3idxH1 ARG 16 HB3 -0.03 -0.09 0.21 -0.04 1.80 1.84 3idxH1 ARG 16 HG2 -0.01 0.20 -0.06 -0.04 1.67 1.76 3idxH1 ARG 16 HG3 -0.01 -0.08 0.06 -0.04 1.67 1.59 3idxH1 ARG 16 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.17 3idxH1 ARG 16 HD3 -0.01 -0.03 -0.10 -0.04 3.22 3.04 3idxH1 SER 17 H -0.05 0.12 0.21 -0.55 8.46 8.19 3idxH1 SER 17 HA -0.10 0.31 1.04 -0.75 4.49 4.99 3idxH1 SER 17 HB2 -0.12 0.11 0.15 -0.04 3.95 4.05 3idxH1 SER 17 HB3 -0.07 -0.08 0.04 -0.04 3.93 3.77 3idxH1 LEU 18 H -0.18 0.52 0.34 -0.55 8.37 8.50 3idxH1 LEU 18 HA -0.12 0.07 0.57 -0.75 4.35 4.12 3idxH1 LEU 18 HB2 -0.12 0.08 -0.32 -0.04 1.64 1.23 3idxH1 LEU 18 HB3 -0.22 -0.05 -0.08 -0.04 1.64 1.25 3idxH1 LEU 18 HG -0.10 -0.00 0.05 -0.04 1.64 1.55 3idxH1 LEU 18 HD13 -0.10 0.00 -0.18 -0.04 0.93 0.61 3idxH1 LEU 18 HD23 -0.19 0.09 -0.22 -0.04 0.89 0.52 3idxH1 ARG 19 H -0.12 0.24 0.15 -0.55 8.46 8.18 3idxH1 ARG 19 HA -0.22 0.34 1.29 -0.75 4.34 5.00 3idxH1 ARG 19 HB2 -0.13 -0.05 -0.04 -0.04 1.90 1.64 3idxH1 ARG 19 HB3 -0.10 -0.04 0.10 -0.04 1.80 1.72 3idxH1 ARG 19 HG2 -0.01 -0.02 -0.32 -0.04 1.67 1.28 3idxH1 ARG 19 HG3 -0.04 0.08 -0.21 -0.04 1.67 1.46 3idxH1 ARG 19 HD2 -0.16 -0.03 -0.14 -0.04 3.22 2.85 3idxH1 ARG 19 HD3 -0.14 -0.02 -0.09 -0.04 3.22 2.94 3idxH1 LEU 20 H -0.29 0.50 0.34 -0.55 8.37 8.38 3idxH1 LEU 20 HA -0.05 0.25 0.86 -0.75 4.35 4.66 3idxH1 LEU 20 HB2 -0.56 -0.09 0.06 -0.04 1.64 1.01 3idxH1 LEU 20 HB3 -0.07 0.03 0.10 -0.04 1.64 1.67 3idxH1 LEU 20 HG -0.37 -0.05 -0.09 -0.04 1.64 1.09 3idxH1 LEU 20 HD13 -0.66 -0.01 -0.08 -0.04 0.93 0.14 3idxH1 LEU 20 HD23 -0.14 0.03 -0.25 -0.04 0.89 0.49 3idxH1 SER 21 H 0.11 0.40 0.37 -0.55 8.46 8.80 3idxH1 SER 21 HA 0.23 0.38 0.97 -0.75 4.49 5.32 3idxH1 SER 21 HB2 -0.04 -0.04 0.06 -0.04 3.95 3.89 3idxH1 SER 21 HB3 0.26 0.02 -0.14 -0.04 3.93 4.03 3idxH1 CYS 22 H -0.06 0.22 0.25 -0.55 8.50 8.37 3idxH1 CYS 22 HA 0.05 0.28 0.77 -0.75 4.58 4.92 3idxH1 CYS 22 HB2 0.01 0.05 -0.22 -0.04 2.97 2.76 3idxH1 CYS 22 HB3 -0.07 -0.08 0.10 -0.04 2.97 2.88 3idxH1 ALA 23 H -0.03 0.65 0.29 -0.55 8.40 8.76 3idxH1 ALA 23 HA -0.19 0.19 0.90 -0.75 4.34 4.49 3idxH1 ALA 23 HB3 -0.07 0.00 0.11 -0.04 1.41 1.42 3idxH1 ALA 24 H -0.34 0.65 0.45 -0.55 8.40 8.60 3idxH1 ALA 24 HA -0.04 0.29 1.07 -0.75 4.34 4.90 3idxH1 ALA 24 HB3 -0.28 -0.02 0.06 -0.04 1.41 1.13 3idxH1 SER 25 H 0.02 0.55 0.42 -0.55 8.46 8.91 3idxH1 SER 25 HA -0.15 0.04 0.59 -0.75 4.49 4.21 3idxH1 SER 25 HB2 -0.06 -0.06 0.15 -0.04 3.95 3.94 3idxH1 SER 25 HB3 -0.08 0.12 -0.18 -0.04 3.93 3.75 3idxH1 GLY 26 H -0.05 0.13 0.16 -0.55 8.43 8.13 3idxH1 GLY 26 HA2 0.01 0.05 0.29 -0.51 4.01 3.86 3idxH1 GLY 26 HA3 0.04 0.37 0.53 -0.51 4.01 4.44 3idxH1 PHE 27 H -0.12 0.20 -0.18 -0.55 8.34 7.70 3idxH1 PHE 27 HA -0.03 0.14 0.47 -0.75 4.62 4.44 3idxH1 PHE 27 HB2 -0.15 -0.04 0.02 -0.04 3.15 2.94 3idxH1 PHE 27 HB3 -0.19 0.13 -0.23 -0.04 3.06 2.73 3idxH1 PHE 27 HD2 -0.27 0.05 -0.35 -0.04 7.28 6.67 3idxH1 PHE 27 HE2 -0.09 0.08 -0.12 -0.04 7.38 7.21 3idxH1 PHE 27 HZ 0.13 0.02 -0.12 -0.04 7.32 7.31 3idxH1 THR 28 H 0.21 0.19 0.05 -0.55 8.28 8.18 3idxH1 THR 28 HA -0.05 0.11 0.51 -0.75 4.39 4.20 3idxH1 THR 28 HB 0.18 0.00 0.19 -0.04 4.32 4.65 3idxH1 THR 28 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.16 3idxH1 PHE 29 H -0.21 0.34 0.26 -0.55 8.34 8.17 3idxH1 PHE 29 HA -0.39 0.05 0.20 -0.75 4.62 3.73 3idxH1 PHE 29 HB2 -0.45 0.09 0.11 -0.04 3.15 2.87 3idxH1 PHE 29 HB3 -0.17 -0.01 0.13 -0.04 3.06 2.96 3idxH1 PHE 29 HD2 -0.09 -0.04 -0.10 -0.04 7.28 7.01 3idxH1 PHE 29 HE2 -0.01 -0.06 -0.24 -0.04 7.38 7.03 3idxH1 PHE 29 HZ -0.05 -0.03 -0.33 -0.04 7.32 6.86 3idxH1 ARG 30 H 0.07 0.07 -0.25 -0.55 8.46 7.80 3idxH1 ARG 30 HA -0.07 0.18 0.27 -0.75 4.34 3.96 3idxH1 ARG 30 HB2 0.07 0.03 0.13 -0.04 1.90 2.09 3idxH1 ARG 30 HB3 0.09 0.00 0.11 -0.04 1.80 1.96 3idxH1 ARG 30 HG2 0.05 -0.07 -0.04 -0.04 1.67 1.57 3idxH1 ARG 30 HG3 0.06 0.03 -0.20 -0.04 1.67 1.51 3idxH1 ARG 30 HD2 0.06 -0.01 -0.01 -0.04 3.22 3.22 3idxH1 ARG 30 HD3 0.05 0.04 -0.00 -0.04 3.22 3.27 3idxH1 ASN 31 H 0.12 0.43 -0.51 -0.55 8.53 8.02 3idxH1 ASN 31 HA -0.05 0.12 0.84 -0.75 4.76 4.92 3idxH1 ASN 31 HB2 0.10 0.15 0.07 -0.04 2.88 3.16 3idxH1 ASN 31 HB3 -0.24 -0.05 0.05 -0.04 2.79 2.50 3idxH1 ASN 31 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 3idxH1 ASN 31 HD22 0.03 -0.01 0.02 -0.04 7.74 7.73 3idxH1 TYR 32 H 0.20 0.43 -0.00 -0.55 8.29 8.37 3idxH1 TYR 32 HA 0.01 0.09 0.86 -0.75 4.56 4.77 3idxH1 TYR 32 HB2 0.21 0.01 0.04 -0.04 3.06 3.28 3idxH1 TYR 32 HB3 0.01 0.14 0.00 -0.04 2.98 3.10 3idxH1 TYR 32 HD2 0.12 0.25 -0.09 -0.04 7.15 7.39 3idxH1 TYR 32 HE2 0.07 -0.09 -0.05 -0.04 6.85 6.74 3idxH1 ALA 33 H 0.06 0.10 0.16 -0.55 8.40 8.17 3idxH1 ALA 33 HA -0.02 0.17 0.60 -0.75 4.34 4.34 3idxH1 ALA 33 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.43 3idxH1 MET 34 H -0.11 0.65 0.35 -0.55 8.47 8.82 3idxH1 MET 34 HA -0.10 0.15 1.03 -0.75 4.52 4.84 3idxH1 MET 34 HB2 -0.09 -0.03 -0.01 -0.04 2.15 1.98 3idxH1 MET 34 HB3 -0.15 -0.02 -0.01 -0.04 2.03 1.81 3idxH1 MET 34 HG2 -0.18 0.12 -0.50 -0.04 2.63 2.04 3idxH1 MET 34 HG3 -0.05 -0.04 -0.17 -0.04 2.56 2.26 3idxH1 MET 34 HE3 0.03 -0.01 -0.22 -0.04 2.10 1.86 3idxH1 HIS 35 H -0.13 0.57 0.37 -0.55 8.41 8.68 3idxH1 HIS 35 HA -0.01 0.27 1.09 -0.75 4.63 5.23 3idxH1 HIS 35 HB2 -0.24 0.01 0.05 -0.04 3.26 3.05 3idxH1 HIS 35 HB3 -0.03 0.00 -0.09 -0.04 3.20 3.03 3idxH1 HIS 35 HD2 -0.09 0.04 -0.35 -0.04 6.97 6.53 3idxH1 HIS 35 HE1 0.08 -0.02 -0.11 -0.04 7.75 7.66 3idxH1 TRP 36 H 0.08 0.67 0.37 -0.55 7.97 8.54 3idxH1 TRP 36 HA 0.07 0.36 0.96 -0.75 4.62 5.26 3idxH1 TRP 36 HB2 -0.03 -0.11 0.14 -0.04 3.23 3.19 3idxH1 TRP 36 HB3 0.13 0.03 -0.06 -0.04 3.23 3.29 3idxH1 TRP 36 HD1 0.03 -0.05 -0.20 -0.04 7.22 6.96 3idxH1 TRP 36 HE1 0.06 0.15 -0.37 -0.04 10.20 10.01 3idxH1 TRP 36 HE3 0.20 0.09 -0.31 -0.04 7.59 7.53 3idxH1 TRP 36 HZ2 0.03 0.09 -0.52 -0.04 7.44 7.00 3idxH1 TRP 36 HZ3 0.12 0.02 -0.37 -0.04 7.13 6.86 3idxH1 TRP 36 HH2 0.04 0.08 -0.30 -0.04 7.19 6.97 3idxH1 VAL 37 H 0.34 0.74 0.25 -0.55 8.24 9.02 3idxH1 VAL 37 HA 0.15 0.09 1.01 -0.75 4.13 4.62 3idxH1 VAL 37 HB 0.42 0.01 -0.03 -0.04 2.12 2.47 3idxH1 VAL 37 HG13 0.40 0.01 -0.31 -0.04 0.97 1.03 3idxH1 VAL 37 HG23 0.05 -0.03 -0.27 -0.04 0.95 0.66 3idxH1 ARG 38 H 0.10 0.65 0.30 -0.55 8.46 8.96 3idxH1 ARG 38 HA -0.07 0.33 1.16 -0.75 4.34 5.02 3idxH1 ARG 38 HB2 -0.92 0.08 -0.06 -0.04 1.90 0.97 3idxH1 ARG 38 HB3 -0.67 -0.08 -0.14 -0.04 1.80 0.87 3idxH1 ARG 38 HG2 -0.07 0.05 0.03 -0.04 1.67 1.64 3idxH1 ARG 38 HG3 -0.12 -0.03 -0.25 -0.04 1.67 1.22 3idxH1 ARG 38 HD2 -0.20 0.13 -0.16 -0.04 3.22 2.96 3idxH1 ARG 38 HD3 -0.00 -0.05 -0.12 -0.04 3.22 3.01 3idxH1 GLN 39 H -0.08 0.55 0.19 -0.55 8.47 8.58 3idxH1 GLN 39 HA 0.05 0.26 0.92 -0.75 4.36 4.83 3idxH1 GLN 39 HB2 0.23 -0.07 -0.26 -0.04 2.15 2.00 3idxH1 GLN 39 HB3 0.17 -0.07 0.08 -0.04 2.02 2.17 3idxH1 GLN 39 HG2 0.06 0.12 -0.28 -0.04 2.40 2.26 3idxH1 GLN 39 HG3 0.07 0.06 -0.45 -0.04 2.39 2.03 3idxH1 GLN 39 HE21 -0.01 -0.04 -0.07 -0.04 6.97 6.81 3idxH1 GLN 39 HE22 0.02 -0.06 -0.15 -0.04 7.69 7.46 3idxH1 ALA 40 H 0.02 0.13 0.08 -0.55 8.40 8.09 3idxH1 ALA 40 HA 0.02 0.19 0.63 -0.75 4.34 4.42 3idxH1 ALA 40 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 3idxH1 PRO 41 HA 0.03 -0.02 0.42 -0.51 4.44 4.36 3idxH1 PRO 41 HB2 0.05 0.02 0.13 -0.04 2.28 2.43 3idxH1 PRO 41 HB3 0.05 0.01 0.08 -0.04 2.02 2.11 3idxH1 PRO 41 HG2 0.06 0.04 0.08 -0.04 2.03 2.17 3idxH1 PRO 41 HG3 0.04 0.00 0.06 -0.04 2.03 2.10 3idxH1 PRO 41 HD2 0.05 0.14 0.23 -0.04 3.68 4.05 3idxH1 PRO 41 HD3 0.04 0.19 0.18 -0.04 3.65 4.02 3idxH1 GLY 42 H 0.03 0.11 0.21 -0.55 8.43 8.24 3idxH1 GLY 42 HA2 0.03 -0.00 0.36 -0.51 4.01 3.88 3idxH1 GLY 42 HA3 0.03 -0.00 0.30 -0.51 4.01 3.83 3idxH1 LYS 43 H 0.03 0.45 -0.42 -0.55 8.42 7.93 3idxH1 LYS 43 HA 0.03 0.18 0.87 -0.75 4.32 4.64 3idxH1 LYS 43 HB2 0.03 0.01 -0.01 -0.04 1.87 1.86 3idxH1 LYS 43 HB3 0.03 -0.21 0.17 -0.04 1.79 1.74 3idxH1 LYS 43 HG2 0.03 0.01 -0.13 -0.04 1.46 1.33 3idxH1 LYS 43 HG3 0.03 0.33 -0.34 -0.04 1.46 1.45 3idxH1 LYS 43 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 3idxH1 LYS 43 HD3 0.03 -0.06 -0.00 -0.04 1.68 1.60 3idxH1 LYS 43 HE2 0.03 0.06 -0.03 -0.04 2.99 3.02 3idxH1 LYS 43 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.93 3idxH1 GLY 44 H 0.03 0.08 0.11 -0.55 8.43 8.11 3idxH1 GLY 44 HA2 0.02 0.19 0.66 -0.51 4.01 4.37 3idxH1 GLY 44 HA3 0.03 0.01 0.28 -0.51 4.01 3.82 3idxH1 LEU 45 H 0.04 0.12 0.12 -0.55 8.37 8.11 3idxH1 LEU 45 HA 0.12 0.19 0.57 -0.75 4.35 4.47 3idxH1 LEU 45 HB2 0.09 -0.04 0.14 -0.04 1.64 1.80 3idxH1 LEU 45 HB3 0.20 -0.01 -0.07 -0.04 1.64 1.72 3idxH1 LEU 45 HG -0.02 -0.03 0.02 -0.04 1.64 1.57 3idxH1 LEU 45 HD13 -0.16 0.00 -0.04 -0.04 0.93 0.69 3idxH1 LEU 45 HD23 -0.04 0.02 -0.15 -0.04 0.89 0.68 3idxH1 GLU 46 H 0.12 0.85 0.39 -0.55 8.60 9.41 3idxH1 GLU 46 HA 0.16 0.11 0.99 -0.75 4.29 4.79 3idxH1 GLU 46 HB2 0.08 -0.01 -0.04 -0.04 2.09 2.08 3idxH1 GLU 46 HB3 0.06 0.07 0.16 -0.04 1.99 2.25 3idxH1 GLU 46 HG2 0.10 0.08 -0.36 -0.04 2.34 2.12 3idxH1 GLU 46 HG3 0.11 -0.03 0.00 -0.04 2.34 2.38 3idxH1 TRP 47 H 0.35 0.15 0.13 -0.55 7.97 8.06 3idxH1 TRP 47 HA 0.13 0.04 0.56 -0.75 4.62 4.59 3idxH1 TRP 47 HB2 0.06 0.02 0.06 -0.04 3.23 3.33 3idxH1 TRP 47 HB3 0.06 -0.02 0.11 -0.04 3.23 3.34 3idxH1 TRP 47 HD1 0.01 -0.00 -0.08 -0.04 7.22 7.10 3idxH1 TRP 47 HE1 0.47 0.01 -0.19 -0.04 10.20 10.45 3idxH1 TRP 47 HE3 0.07 -0.04 -0.22 -0.04 7.59 7.37 3idxH1 TRP 47 HZ2 0.08 -0.01 -0.31 -0.04 7.44 7.16 3idxH1 TRP 47 HZ3 0.09 0.02 -0.56 -0.04 7.13 6.64 3idxH1 TRP 47 HH2 0.11 -0.05 -0.59 -0.04 7.19 6.63 3idxH1 VAL 48 H -0.49 0.58 0.49 -0.55 8.24 8.27 3idxH1 VAL 48 HA -0.25 0.10 0.93 -0.75 4.13 4.15 3idxH1 VAL 48 HB 0.02 0.09 0.05 -0.04 2.12 2.25 3idxH1 VAL 48 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.81 3idxH1 VAL 48 HG23 0.03 0.01 -0.09 -0.04 0.95 0.86 3idxH1 ALA 49 H -0.73 0.39 0.39 -0.55 8.40 7.91 3idxH1 ALA 49 HA -0.73 0.27 0.84 -0.75 4.34 3.96 3idxH1 ALA 49 HB3 0.01 0.01 -0.06 -0.04 1.41 1.33 3idxH1 LEU 50 H -0.04 0.61 0.38 -0.55 8.37 8.78 3idxH1 LEU 50 HA -0.00 0.30 1.02 -0.75 4.35 4.92 3idxH1 LEU 50 HB2 0.53 -0.02 -0.11 -0.04 1.64 2.01 3idxH1 LEU 50 HB3 0.52 -0.06 0.04 -0.04 1.64 2.09 3idxH1 LEU 50 HG 0.13 -0.01 -0.37 -0.04 1.64 1.35 3idxH1 LEU 50 HD13 -0.51 0.06 -0.07 -0.04 0.93 0.37 3idxH1 LEU 50 HD23 -0.08 0.01 -0.13 -0.04 0.89 0.66 3idxH1 ILE 51 H -0.05 0.67 0.34 -0.55 8.25 8.66 3idxH1 ILE 51 HA 0.02 0.28 0.95 -0.75 4.18 4.67 3idxH1 ILE 51 HB 0.04 -0.01 -0.15 -0.04 1.89 1.72 3idxH1 ILE 51 HG12 -0.02 0.13 -0.20 -0.04 1.49 1.36 3idxH1 ILE 51 HG13 -0.01 0.07 -0.16 -0.04 1.21 1.07 3idxH1 ILE 51 HG23 0.02 0.01 -0.06 -0.04 0.93 0.86 3idxH1 ILE 51 HD13 0.06 0.02 -0.17 -0.04 0.88 0.75 3idxH1 LYS 52 H 0.01 0.49 0.15 -0.55 8.42 8.51 3idxH1 LYS 52 HA 0.04 0.10 0.52 -0.75 4.32 4.22 3idxH1 LYS 52 HB2 -0.06 -0.18 0.07 -0.04 1.87 1.67 3idxH1 LYS 52 HB3 0.09 -0.03 0.15 -0.04 1.79 1.96 3idxH1 LYS 52 HG2 0.16 0.30 0.07 -0.04 1.46 1.95 3idxH1 LYS 52 HG3 0.15 -0.03 0.04 -0.04 1.46 1.58 3idxH1 LYS 52 HD2 0.08 -0.05 -0.12 -0.04 1.69 1.56 3idxH1 LYS 52 HD3 0.20 0.05 -0.07 -0.04 1.68 1.82 3idxH1 LYS 52 HE2 0.10 -0.01 0.03 -0.04 2.99 3.07 3idxH1 LYS 52 HE3 0.14 -0.11 0.06 -0.04 2.99 3.03 3idxH1 TYR 52 H 0.26 0.14 0.04 -0.55 8.29 8.18 3idxH1 TYR 52 HA -0.11 0.29 -0.02 -0.75 4.56 3.97 3idxH1 TYR 52 HB2 -0.07 0.24 -0.21 -0.04 3.06 2.97 3idxH1 TYR 52 HB3 -0.07 0.03 -0.19 -0.04 2.98 2.71 3idxH1 TYR 52 HD2 -0.03 0.09 -0.02 -0.04 7.15 7.15 3idxH1 TYR 52 HE2 -0.01 0.01 0.00 -0.04 6.85 6.80 3idxH1 ASP 53 H -1.13 -0.01 -0.25 -0.55 8.40 6.46 3idxH1 ASP 53 HA -0.26 0.23 0.54 -0.75 4.63 4.39 3idxH1 ASP 53 HB2 -0.27 0.05 0.16 -0.04 2.71 2.60 3idxH1 ASP 53 HB3 -1.04 0.03 0.06 -0.04 2.70 1.70 3idxH1 GLY 54 H -0.16 0.65 -0.65 -0.55 8.43 7.73 3idxH1 GLY 54 HA2 -0.04 0.05 0.17 -0.51 4.01 3.68 3idxH1 GLY 54 HA3 -0.03 0.02 0.23 -0.51 4.01 3.72 3idxH1 ARG 55 H -0.16 -0.15 -0.75 -0.55 8.46 6.85 3idxH1 ARG 55 HA -0.05 0.21 0.69 -0.75 4.34 4.44 3idxH1 ARG 55 HB2 -0.10 0.11 0.00 -0.04 1.90 1.88 3idxH1 ARG 55 HB3 -0.11 -0.16 0.07 -0.04 1.80 1.56 3idxH1 ARG 55 HG2 -0.05 -0.02 -0.18 -0.04 1.67 1.38 3idxH1 ARG 55 HG3 -0.04 0.04 0.01 -0.04 1.67 1.65 3idxH1 ARG 55 HD2 -0.04 0.03 -0.00 -0.04 3.22 3.17 3idxH1 ARG 55 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.08 3idxH1 ASN 56 H -0.08 -0.02 0.04 -0.55 8.53 7.92 3idxH1 ASN 56 HA -0.15 0.14 0.64 -0.75 4.76 4.63 3idxH1 ASN 56 HB2 0.04 -0.10 0.13 -0.04 2.88 2.91 3idxH1 ASN 56 HB3 -0.16 0.08 -0.01 -0.04 2.79 2.66 3idxH1 ASN 56 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 3idxH1 ASN 56 HD22 -0.09 0.08 0.00 -0.04 7.74 7.70 3idxH1 LYS 57 H -0.28 0.22 0.27 -0.55 8.42 8.07 3idxH1 LYS 57 HA -0.15 0.29 1.09 -0.75 4.32 4.79 3idxH1 LYS 57 HB2 -0.07 -0.04 0.09 -0.04 1.87 1.81 3idxH1 LYS 57 HB3 -0.25 -0.01 0.08 -0.04 1.79 1.57 3idxH1 LYS 57 HG2 -0.03 -0.03 -0.21 -0.04 1.46 1.15 3idxH1 LYS 57 HG3 -0.06 0.11 -0.33 -0.04 1.46 1.15 3idxH1 LYS 57 HD2 0.08 -0.08 0.06 -0.04 1.69 1.71 3idxH1 LYS 57 HD3 0.12 0.06 0.10 -0.04 1.68 1.92 3idxH1 LYS 57 HE2 0.03 0.01 0.05 -0.04 2.99 3.04 3idxH1 LYS 57 HE3 0.02 0.02 0.10 -0.04 2.99 3.09 3idxH1 TYR 58 H -0.08 0.64 0.38 -0.55 8.29 8.67 3idxH1 TYR 58 HA 0.05 0.16 0.94 -0.75 4.56 4.95 3idxH1 TYR 58 HB2 0.28 -0.07 0.04 -0.04 3.06 3.28 3idxH1 TYR 58 HB3 0.26 0.03 -0.01 -0.04 2.98 3.23 3idxH1 TYR 58 HD2 0.05 0.04 -0.13 -0.04 7.15 7.06 3idxH1 TYR 58 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.69 3idxH1 TYR 59 H 0.35 0.21 0.18 -0.55 8.29 8.47 3idxH1 TYR 59 HA -0.04 0.27 1.13 -0.75 4.56 5.17 3idxH1 TYR 59 HB2 0.09 -0.04 0.01 -0.04 3.06 3.07 3idxH1 TYR 59 HB3 0.01 0.09 0.01 -0.04 2.98 3.06 3idxH1 TYR 59 HD2 0.04 0.02 -0.09 -0.04 7.15 7.08 3idxH1 TYR 59 HE2 0.05 -0.02 -0.19 -0.04 6.85 6.65 3idxH1 ALA 60 H -0.02 0.63 0.28 -0.55 8.40 8.74 3idxH1 ALA 60 HA 0.46 0.09 0.75 -0.75 4.34 4.89 3idxH1 ALA 60 HB3 0.20 0.01 0.18 -0.04 1.41 1.76 3idxH1 ASP 61 H 0.16 0.17 0.17 -0.55 8.40 8.35 3idxH1 ASP 61 HA 0.08 0.10 0.33 -0.75 4.63 4.38 3idxH1 ASP 61 HB2 0.07 -0.04 0.15 -0.04 2.71 2.86 3idxH1 ASP 61 HB3 0.05 0.06 0.01 -0.04 2.70 2.78 3idxH1 SER 62 H 0.03 0.04 -0.22 -0.55 8.46 7.77 3idxH1 SER 62 HA -0.02 0.09 0.32 -0.75 4.49 4.13 3idxH1 SER 62 HB2 -0.04 0.05 -0.01 -0.04 3.95 3.91 3idxH1 SER 62 HB3 0.00 -0.02 0.07 -0.04 3.93 3.95 3idxH1 VAL 63 H -0.14 0.12 -0.18 -0.55 8.24 7.49 3idxH1 VAL 63 HA -0.35 0.21 0.70 -0.75 4.13 3.93 3idxH1 VAL 63 HB -1.92 -0.03 0.11 -0.04 2.12 0.24 3idxH1 VAL 63 HG13 -0.66 -0.01 -0.07 -0.04 0.97 0.19 3idxH1 VAL 63 HG23 -0.20 -0.01 -0.07 -0.04 0.95 0.63 3idxH1 LYS 64 H -0.05 0.26 -0.48 -0.55 8.42 7.59 3idxH1 LYS 64 HA -0.12 -0.05 0.41 -0.75 4.32 3.80 3idxH1 LYS 64 HB2 0.06 0.03 -0.06 -0.04 1.87 1.86 3idxH1 LYS 64 HB3 0.01 0.15 0.15 -0.04 1.79 2.06 3idxH1 LYS 64 HG2 -0.00 0.02 -0.20 -0.04 1.46 1.23 3idxH1 LYS 64 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.38 3idxH1 LYS 64 HD2 0.10 -0.02 -0.08 -0.04 1.69 1.66 3idxH1 LYS 64 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.67 3idxH1 LYS 64 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 3idxH1 LYS 64 HE3 0.09 -0.01 -0.01 -0.04 2.99 3.02 3idxH1 GLY 65 H -0.20 0.16 0.21 -0.55 8.43 8.06 3idxH1 GLY 65 HA2 -0.08 -0.02 0.37 -0.51 4.01 3.77 3idxH1 GLY 65 HA3 -0.04 0.15 0.65 -0.51 4.01 4.27 3idxH1 ARG 66 H -0.02 0.34 -0.35 -0.55 8.46 7.87 3idxH1 ARG 66 HA 0.03 0.15 0.87 -0.75 4.34 4.62 3idxH1 ARG 66 HB2 0.24 -0.02 0.03 -0.04 1.90 2.11 3idxH1 ARG 66 HB3 0.15 0.22 0.07 -0.04 1.80 2.20 3idxH1 ARG 66 HG2 0.02 -0.04 -0.21 -0.04 1.67 1.41 3idxH1 ARG 66 HG3 0.01 0.08 -0.17 -0.04 1.67 1.56 3idxH1 ARG 66 HD2 0.05 0.01 0.01 -0.04 3.22 3.24 3idxH1 ARG 66 HD3 0.03 -0.06 -0.00 -0.04 3.22 3.15 3idxH1 PHE 67 H 0.12 0.37 0.25 -0.55 8.34 8.53 3idxH1 PHE 67 HA -0.11 0.27 0.99 -0.75 4.62 5.02 3idxH1 PHE 67 HB2 -0.08 0.01 0.07 -0.04 3.15 3.11 3idxH1 PHE 67 HB3 -0.02 -0.03 -0.04 -0.04 3.06 2.93 3idxH1 PHE 67 HD2 -0.05 -0.10 -0.25 -0.04 7.28 6.84 3idxH1 PHE 67 HE2 0.06 0.04 -0.10 -0.04 7.38 7.33 3idxH1 PHE 67 HZ 0.04 0.02 -0.08 -0.04 7.32 7.27 3idxH1 SER 68 H -0.04 0.52 0.30 -0.55 8.46 8.70 3idxH1 SER 68 HA 0.10 0.09 0.75 -0.75 4.49 4.67 3idxH1 SER 68 HB2 -0.04 0.07 -0.22 -0.04 3.95 3.72 3idxH1 SER 68 HB3 -0.01 -0.07 0.04 -0.04 3.93 3.84 3idxH1 ILE 69 H 0.44 0.20 0.13 -0.55 8.25 8.48 3idxH1 ILE 69 HA 0.20 0.30 1.07 -0.75 4.18 5.00 3idxH1 ILE 69 HB 0.23 -0.06 -0.10 -0.04 1.89 1.92 3idxH1 ILE 69 HG12 0.24 0.01 -0.12 -0.04 1.49 1.58 3idxH1 ILE 69 HG13 0.51 0.17 0.07 -0.04 1.21 1.92 3idxH1 ILE 69 HG23 -0.04 0.00 -0.10 -0.04 0.93 0.75 3idxH1 ILE 69 HD13 0.23 -0.04 -0.36 -0.04 0.88 0.67 3idxH1 SER 70 H 0.26 0.57 0.30 -0.55 8.46 9.05 3idxH1 SER 70 HA 0.13 0.14 0.50 -0.75 4.49 4.51 3idxH1 SER 70 HB2 0.14 0.01 0.12 -0.04 3.95 4.18 3idxH1 SER 70 HB3 0.11 0.14 -0.09 -0.04 3.93 4.05 3idxH1 ARG 71 H 0.15 0.30 0.23 -0.55 8.46 8.59 3idxH1 ARG 71 HA 0.17 0.15 0.96 -0.75 4.34 4.87 3idxH1 ARG 71 HB2 0.30 0.03 0.01 -0.04 1.90 2.19 3idxH1 ARG 71 HB3 0.15 0.03 -0.13 -0.04 1.80 1.80 3idxH1 ARG 71 HG2 0.07 -0.05 0.04 -0.04 1.67 1.69 3idxH1 ARG 71 HG3 0.09 -0.08 -0.20 -0.04 1.67 1.44 3idxH1 ARG 71 HD2 -0.02 -0.03 -0.14 -0.04 3.22 2.99 3idxH1 ARG 71 HD3 -0.05 -0.02 -0.11 -0.04 3.22 2.99 3idxH1 ASP 72 H 0.11 0.77 0.20 -0.55 8.40 8.94 3idxH1 ASP 72 HA 0.14 0.17 0.88 -0.75 4.63 5.06 3idxH1 ASP 72 HB2 0.35 0.11 -0.06 -0.04 2.71 3.07 3idxH1 ASP 72 HB3 0.08 -0.00 0.19 -0.04 2.70 2.93 3idxH1 ASN 73 H 0.12 0.29 0.02 -0.55 8.53 8.42 3idxH1 ASN 73 HA 0.32 0.08 0.37 -0.75 4.76 4.77 3idxH1 ASN 73 HB2 0.08 0.02 0.08 -0.04 2.88 3.02 3idxH1 ASN 73 HB3 0.11 -0.01 0.09 -0.04 2.79 2.94 3idxH1 ASN 73 HD21 -0.01 0.49 0.14 -0.04 7.03 7.62 3idxH1 ASN 73 HD22 0.04 -0.07 0.05 -0.04 7.74 7.73 3idxH1 SER 74 H 0.06 0.01 -0.43 -0.55 8.46 7.56 3idxH1 SER 74 HA 0.02 0.15 0.55 -0.75 4.49 4.46 3idxH1 SER 74 HB2 0.03 0.01 -0.01 -0.04 3.95 3.94 3idxH1 SER 74 HB3 0.02 0.05 0.05 -0.04 3.93 4.01 3idxH1 LYS 75 H 0.01 0.13 -0.10 -0.55 8.42 7.90 3idxH1 LYS 75 HA -0.04 0.24 0.85 -0.75 4.32 4.61 3idxH1 LYS 75 HB2 0.01 -0.05 0.08 -0.04 1.87 1.87 3idxH1 LYS 75 HB3 -0.04 0.03 0.13 -0.04 1.79 1.88 3idxH1 LYS 75 HG2 -0.01 0.06 0.00 -0.04 1.46 1.48 3idxH1 LYS 75 HG3 0.01 -0.07 -0.15 -0.04 1.46 1.21 3idxH1 LYS 75 HD2 0.06 -0.03 -0.02 -0.04 1.69 1.66 3idxH1 LYS 75 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 3idxH1 LYS 75 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.91 3idxH1 LYS 75 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 3idxH1 ASN 76 H -0.08 0.09 -0.33 -0.55 8.53 7.66 3idxH1 ASN 76 HA -0.51 -0.04 0.31 -0.75 4.76 3.76 3idxH1 ASN 76 HB2 -0.25 0.16 -0.17 -0.04 2.88 2.58 3idxH1 ASN 76 HB3 -0.49 0.01 0.35 -0.04 2.79 2.62 3idxH1 ASN 76 HD21 -0.13 -0.09 0.08 -0.04 7.03 6.85 3idxH1 ASN 76 HD22 -0.27 0.10 0.04 -0.04 7.74 7.57 3idxH1 THR 77 H -0.29 0.19 -0.11 -0.55 8.28 7.53 3idxH1 THR 77 HA -0.48 0.48 1.25 -0.75 4.39 4.89 3idxH1 THR 77 HB -0.34 -0.05 0.02 -0.04 4.32 3.91 3idxH1 THR 77 HG23 -0.17 0.03 -0.17 -0.04 1.22 0.87 3idxH1 LEU 78 H -0.22 0.41 0.34 -0.55 8.37 8.35 3idxH1 LEU 78 HA 0.04 0.12 1.00 -0.75 4.35 4.76 3idxH1 LEU 78 HB2 0.27 0.00 -0.06 -0.04 1.64 1.81 3idxH1 LEU 78 HB3 -0.02 -0.05 0.08 -0.04 1.64 1.61 3idxH1 LEU 78 HG 0.40 0.10 -0.31 -0.04 1.64 1.79 3idxH1 LEU 78 HD13 0.14 0.03 -0.08 -0.04 0.93 0.99 3idxH1 LEU 78 HD23 -0.65 -0.03 -0.18 -0.04 0.89 -0.01 3idxH1 TYR 79 H 0.27 0.78 0.37 -0.55 8.29 9.16 3idxH1 TYR 79 HA 0.22 0.34 1.13 -0.75 4.56 5.50 3idxH1 TYR 79 HB2 0.09 -0.06 -0.07 -0.04 3.06 2.98 3idxH1 TYR 79 HB3 0.03 0.05 -0.07 -0.04 2.98 2.95 3idxH1 TYR 79 HD2 0.06 0.06 -0.25 -0.04 7.15 6.99 3idxH1 TYR 79 HE2 0.03 -0.02 -0.17 -0.04 6.85 6.64 3idxH1 LEU 80 H -0.00 0.74 0.27 -0.55 8.37 8.82 3idxH1 LEU 80 HA -0.11 0.27 0.76 -0.75 4.35 4.51 3idxH1 LEU 80 HB2 -1.62 -0.00 -0.08 -0.04 1.64 -0.10 3idxH1 LEU 80 HB3 -1.23 -0.06 0.08 -0.04 1.64 0.39 3idxH1 LEU 80 HG -0.59 0.03 -0.32 -0.04 1.64 0.71 3idxH1 LEU 80 HD13 -0.08 0.05 -0.11 -0.04 0.93 0.75 3idxH1 LEU 80 HD23 -0.73 -0.02 -0.13 -0.04 0.89 -0.03 3idxH1 GLU 81 H -0.13 0.55 0.26 -0.55 8.60 8.73 3idxH1 GLU 81 HA -0.25 0.25 1.19 -0.75 4.29 4.72 3idxH1 GLU 81 HB2 -0.15 0.02 0.00 -0.04 2.09 1.92 3idxH1 GLU 81 HB3 -0.11 -0.05 -0.03 -0.04 1.99 1.76 3idxH1 GLU 81 HG2 -0.08 -0.03 0.14 -0.04 2.34 2.33 3idxH1 GLU 81 HG3 -0.13 0.05 -0.16 -0.04 2.34 2.06 3idxH1 MET 82 H -0.38 0.77 0.39 -0.55 8.47 8.71 3idxH1 MET 82 HA -0.78 0.16 0.95 -0.75 4.52 4.10 3idxH1 MET 82 HB2 -0.53 -0.01 0.08 -0.04 2.15 1.65 3idxH1 MET 82 HB3 -1.10 0.02 -0.04 -0.04 2.03 0.86 3idxH1 MET 82 HG2 -2.00 -0.03 -0.19 -0.04 2.63 0.38 3idxH1 MET 82 HG3 -0.79 -0.06 -0.34 -0.04 2.56 1.32 3idxH1 MET 82 HE3 -0.45 0.04 -0.13 -0.04 2.10 1.51 3idxH1 ASN 82 H -0.14 0.46 0.17 -0.55 8.53 8.48 3idxH1 ASN 82 HA -0.09 0.14 0.98 -0.75 4.76 5.03 3idxH1 ASN 82 HB2 -0.03 0.12 0.11 -0.04 2.88 3.04 3idxH1 ASN 82 HB3 -0.04 -0.05 0.07 -0.04 2.79 2.73 3idxH1 ASN 82 HD21 -0.08 -0.09 -0.16 -0.04 7.03 6.66 3idxH1 ASN 82 HD22 -0.06 0.19 -0.05 -0.04 7.74 7.78 3idxH1 SER 82 H -0.03 0.24 0.06 -0.55 8.46 8.19 3idxH1 SER 82 HA 0.00 0.15 0.39 -0.75 4.49 4.27 3idxH1 SER 82 HB2 0.03 0.11 -0.02 -0.04 3.95 4.02 3idxH1 SER 82 HB3 0.02 -0.06 0.17 -0.04 3.93 4.01 3idxH1 LEU 82 H -0.00 0.41 -0.24 -0.55 8.37 7.99 3idxH1 LEU 82 HA 0.08 0.06 0.28 -0.75 4.35 4.03 3idxH1 LEU 82 HB2 -0.00 0.04 -0.14 -0.04 1.64 1.49 3idxH1 LEU 82 HB3 0.03 0.03 -0.18 -0.04 1.64 1.49 3idxH1 LEU 82 HG -0.07 0.05 -0.34 -0.04 1.64 1.25 3idxH1 LEU 82 HD13 -0.10 0.00 -0.27 -0.04 0.93 0.52 3idxH1 LEU 82 HD23 0.05 -0.00 -0.15 -0.04 0.89 0.75 3idxH1 ARG 83 H 0.08 0.12 0.17 -0.55 8.46 8.28 3idxH1 ARG 83 HA 0.04 0.20 0.86 -0.75 4.34 4.69 3idxH1 ARG 83 HB2 0.05 -0.10 0.07 -0.04 1.90 1.88 3idxH1 ARG 83 HB3 0.04 -0.07 0.19 -0.04 1.80 1.92 3idxH1 ARG 83 HG2 0.03 0.07 -0.09 -0.04 1.67 1.65 3idxH1 ARG 83 HG3 0.05 0.14 0.01 -0.04 1.67 1.83 3idxH1 ARG 83 HD2 0.03 -0.04 0.03 -0.04 3.22 3.20 3idxH1 ARG 83 HD3 0.03 -0.04 0.03 -0.04 3.22 3.20 3idxH1 ALA 84 H 0.04 0.18 0.17 -0.55 8.40 8.24 3idxH1 ALA 84 HA 0.06 0.18 0.46 -0.75 4.34 4.29 3idxH1 ALA 84 HB3 0.05 0.02 0.13 -0.04 1.41 1.57 3idxH1 GLU 85 H 0.05 0.03 -0.13 -0.55 8.60 8.00 3idxH1 GLU 85 HA 0.05 0.11 0.39 -0.75 4.29 4.09 3idxH1 GLU 85 HB2 0.04 0.05 0.01 -0.04 2.09 2.14 3idxH1 GLU 85 HB3 0.04 -0.00 0.09 -0.04 1.99 2.07 3idxH1 GLU 85 HG2 0.04 -0.06 0.04 -0.04 2.34 2.31 3idxH1 GLU 85 HG3 0.05 -0.05 -0.08 -0.04 2.34 2.22 3idxH1 ASP 86 H 0.09 0.19 -0.55 -0.55 8.40 7.59 3idxH1 ASP 86 HA 0.16 0.06 0.28 -0.75 4.63 4.37 3idxH1 ASP 86 HB2 0.14 0.15 0.02 -0.04 2.71 2.97 3idxH1 ASP 86 HB3 0.27 0.00 0.00 -0.04 2.70 2.94 3idxH1 THR 87 H 0.10 0.35 -0.36 -0.55 8.28 7.82 3idxH1 THR 87 HA 0.13 0.17 0.60 -0.75 4.39 4.54 3idxH1 THR 87 HB 0.08 0.03 0.23 -0.04 4.32 4.61 3idxH1 THR 87 HG23 0.07 -0.02 0.04 -0.04 1.22 1.28 3idxH1 ALA 88 H 0.21 0.42 0.43 -0.55 8.40 8.91 3idxH1 ALA 88 HA 0.04 0.01 0.39 -0.75 4.34 4.02 3idxH1 ALA 88 HB3 -0.11 0.04 -0.32 -0.04 1.41 0.98 3idxH1 VAL 89 H -0.03 0.48 0.18 -0.55 8.24 8.32 3idxH1 VAL 89 HA 0.01 0.09 0.62 -0.75 4.13 4.10 3idxH1 VAL 89 HB -0.09 0.04 0.14 -0.04 2.12 2.16 3idxH1 VAL 89 HG13 -0.59 -0.02 -0.29 -0.04 0.97 0.03 3idxH1 VAL 89 HG23 -0.03 -0.00 -0.05 -0.04 0.95 0.83 3idxH1 TYR 90 H 0.16 0.55 0.22 -0.55 8.29 8.68 3idxH1 TYR 90 HA 0.14 0.24 1.06 -0.75 4.56 5.25 3idxH1 TYR 90 HB2 0.04 0.05 0.14 -0.04 3.06 3.24 3idxH1 TYR 90 HB3 0.20 -0.03 -0.09 -0.04 2.98 3.02 3idxH1 TYR 90 HD2 0.02 0.04 -0.15 -0.04 7.15 7.02 3idxH1 TYR 90 HE2 0.15 0.02 -0.04 -0.04 6.85 6.94 3idxH1 TYR 91 H 0.43 0.92 0.34 -0.55 8.29 9.43 3idxH1 TYR 91 HA 0.29 0.02 0.83 -0.75 4.56 4.94 3idxH1 TYR 91 HB2 0.44 -0.04 0.04 -0.04 3.06 3.46 3idxH1 TYR 91 HB3 0.46 0.05 -0.05 -0.04 2.98 3.40 3idxH1 TYR 91 HD2 0.28 0.14 -0.22 -0.04 7.15 7.31 3idxH1 TYR 91 HE2 0.08 0.08 -0.18 -0.04 6.85 6.79 3idxH1 CYS 92 H 0.09 0.05 0.17 -0.55 8.50 8.26 3idxH1 CYS 92 HA -0.72 0.40 1.01 -0.75 4.58 4.51 3idxH1 CYS 92 HB2 -0.81 0.06 0.04 -0.04 2.97 2.22 3idxH1 CYS 92 HB3 -1.26 0.03 -0.01 -0.04 2.97 1.70 3idxH1 ALA 93 H -0.35 0.48 0.26 -0.55 8.40 8.23 3idxH1 ALA 93 HA -0.30 0.26 0.91 -0.75 4.34 4.45 3idxH1 ALA 93 HB3 -0.98 -0.01 -0.16 -0.04 1.41 0.23 3idxH1 ARG 94 H -0.16 0.43 0.21 -0.55 8.46 8.39 3idxH1 ARG 94 HA -0.05 0.16 0.70 -0.75 4.34 4.41 3idxH1 ARG 94 HB2 -0.22 0.00 0.00 -0.04 1.90 1.65 3idxH1 ARG 94 HB3 -0.17 -0.16 0.13 -0.04 1.80 1.56 3idxH1 ARG 94 HG2 -0.13 0.27 -0.27 -0.04 1.67 1.51 3idxH1 ARG 94 HG3 -0.20 0.06 -0.04 -0.04 1.67 1.45 3idxH1 ARG 94 HD2 -1.86 -0.01 -0.12 -0.04 3.22 1.19 3idxH1 ARG 94 HD3 -1.64 -0.02 -0.10 -0.04 3.22 1.42 3idxH1 ASP 95 H 0.07 0.48 0.15 -0.55 8.40 8.55 3idxH1 ASP 95 HA 0.15 -0.02 0.20 -0.75 4.63 4.20 3idxH1 ASP 95 HB2 0.09 -0.04 -0.13 -0.04 2.71 2.59 3idxH1 ASP 95 HB3 0.11 -0.00 0.00 -0.04 2.70 2.78 3idxH1 ILE 96 H 0.11 0.57 0.04 -0.55 8.25 8.42 3idxH1 ILE 96 HA 0.11 -0.04 0.38 -0.75 4.18 3.87 3idxH1 ILE 96 HB 0.13 0.02 0.01 -0.04 1.89 2.01 3idxH1 ILE 96 HG12 0.05 -0.15 -0.07 -0.04 1.49 1.28 3idxH1 ILE 96 HG13 0.07 0.60 -0.04 -0.04 1.21 1.80 3idxH1 ILE 96 HG23 0.09 -0.02 -0.03 -0.04 0.93 0.93 3idxH1 ILE 96 HD13 0.07 -0.01 -0.01 -0.04 0.88 0.89 3idxH1 GLY 97 H 0.12 0.03 0.06 -0.55 8.43 8.09 3idxH1 GLY 97 HA2 -0.12 0.12 0.34 -0.51 4.01 3.84 3idxH1 GLY 97 HA3 -0.07 0.01 0.29 -0.51 4.01 3.73 3idxH1 LEU 98 H -0.23 0.16 0.08 -0.55 8.37 7.83 3idxH1 LEU 98 HA -0.84 0.14 0.74 -0.75 4.35 3.64 3idxH1 LEU 98 HB2 -0.30 0.01 0.11 -0.04 1.64 1.42 3idxH1 LEU 98 HB3 -0.20 -0.03 0.18 -0.04 1.64 1.55 3idxH1 LEU 98 HG -0.17 0.08 -0.20 -0.04 1.64 1.31 3idxH1 LEU 98 HD13 -0.35 -0.01 0.00 -0.04 0.93 0.53 3idxH1 LEU 98 HD23 -0.10 -0.01 -0.06 -0.04 0.89 0.69 3idxH1 LYS 99 H 0.26 0.21 -0.09 -0.55 8.42 8.24 3idxH1 LYS 99 HA -0.04 0.16 0.69 -0.75 4.32 4.37 3idxH1 LYS 99 HB2 -0.16 0.04 0.06 -0.04 1.87 1.76 3idxH1 LYS 99 HB3 -0.12 -0.06 0.07 -0.04 1.79 1.63 3idxH1 LYS 99 HG2 0.05 -0.03 -0.15 -0.04 1.46 1.28 3idxH1 LYS 99 HG3 0.01 0.07 -0.01 -0.04 1.46 1.48 3idxH1 LYS 99 HD2 -0.03 -0.04 0.07 -0.04 1.69 1.64 3idxH1 LYS 99 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 3idxH1 LYS 99 HE2 -0.00 0.03 0.01 -0.04 2.99 2.98 3idxH1 LYS 99 HE3 0.02 0.03 0.01 -0.04 2.99 3.00 3idxH1 GLY 100 H 0.06 -0.08 -0.04 -0.55 8.43 7.82 3idxH1 GLY 100 HA2 -0.12 0.01 0.31 -0.51 4.01 3.70 3idxH1 GLY 100 HA3 -0.00 0.18 0.42 -0.51 4.01 4.10 3idxH1 GLU 100 H -0.24 -0.08 -0.57 -0.55 8.60 7.17 3idxH1 GLU 100 HA -0.10 0.15 0.55 -0.75 4.29 4.14 3idxH1 GLU 100 HB2 -0.29 -0.06 -0.01 -0.04 2.09 1.69 3idxH1 GLU 100 HB3 -0.15 0.03 0.02 -0.04 1.99 1.85 3idxH1 GLU 100 HG2 -0.07 0.02 -0.01 -0.04 2.34 2.24 3idxH1 GLU 100 HG3 -0.04 0.05 -0.02 -0.04 2.34 2.29 3idxH1 HIS 100 H -0.33 0.34 -0.19 -0.55 8.41 7.69 3idxH1 HIS 100 HA 0.01 0.09 0.67 -0.75 4.63 4.63 3idxH1 HIS 100 HB2 -0.22 0.10 0.04 -0.04 3.26 3.14 3idxH1 HIS 100 HB3 0.04 -0.08 0.15 -0.04 3.20 3.27 3idxH1 HIS 100 HD2 0.16 0.02 0.02 -0.04 6.97 7.12 3idxH1 HIS 100 HE1 -0.19 0.02 -0.01 -0.04 7.75 7.53 3idxH1 TYR 100 H 0.11 0.16 0.08 -0.55 8.29 8.09 3idxH1 TYR 100 HA -0.07 0.17 0.84 -0.75 4.56 4.74 3idxH1 TYR 100 HB2 -0.09 0.19 0.03 -0.04 3.06 3.16 3idxH1 TYR 100 HB3 -0.11 -0.03 0.17 -0.04 2.98 2.96 3idxH1 TYR 100 HD2 -0.34 0.01 -0.06 -0.04 7.15 6.72 3idxH1 TYR 100 HE2 -0.22 0.00 0.00 -0.04 6.85 6.60 3idxH1 ASP 100 H 0.16 0.20 0.14 -0.55 8.40 8.35 3idxH1 ASP 100 HA 0.09 0.13 0.45 -0.75 4.63 4.54 3idxH1 ASP 100 HB2 0.09 0.07 -0.21 -0.04 2.71 2.62 3idxH1 ASP 100 HB3 0.07 -0.03 -0.09 -0.04 2.70 2.61 3idxH1 ILE 100 H 0.04 0.18 0.10 -0.55 8.25 8.02 3idxH1 ILE 100 HA 0.11 0.14 0.79 -0.75 4.18 4.47 3idxH1 ILE 100 HB 0.02 -0.01 0.15 -0.04 1.89 2.01 3idxH1 ILE 100 HG12 0.04 -0.05 -0.01 -0.04 1.49 1.43 3idxH1 ILE 100 HG13 0.02 0.02 -0.01 -0.04 1.21 1.21 3idxH1 ILE 100 HG23 0.03 0.01 -0.10 -0.04 0.93 0.83 3idxH1 ILE 100 HD13 0.04 0.02 -0.17 -0.04 0.88 0.73 3idxH1 LEU 100 H -0.13 0.24 0.15 -0.55 8.37 8.08 3idxH1 LEU 100 HA -0.17 0.19 0.91 -0.75 4.35 4.53 3idxH1 LEU 100 HB2 -0.87 0.12 -0.03 -0.04 1.64 0.83 3idxH1 LEU 100 HB3 -0.33 -0.07 0.12 -0.04 1.64 1.31 3idxH1 LEU 100 HG -0.16 0.02 -0.29 -0.04 1.64 1.17 3idxH1 LEU 100 HD13 -0.19 0.01 -0.01 -0.04 0.93 0.70 3idxH1 LEU 100 HD23 -0.08 0.04 -0.23 -0.04 0.89 0.58 3idxH1 THR 100 H -0.23 0.15 0.13 -0.55 8.28 7.78 3idxH1 THR 100 HA -0.15 0.08 0.41 -0.75 4.39 3.98 3idxH1 THR 100 HB -0.32 -0.01 0.05 -0.04 4.32 4.00 3idxH1 THR 100 HG23 -0.69 -0.00 -0.09 -0.04 1.22 0.40 3idxH1 ALA 100 H -0.38 0.20 -0.14 -0.55 8.40 7.53 3idxH1 ALA 100 HA -0.12 0.16 0.47 -0.75 4.34 4.10 3idxH1 ALA 100 HB3 -0.07 -0.01 -0.09 -0.04 1.41 1.20 3idxH1 TYR 100 H 0.11 0.16 0.08 -0.55 8.29 8.09 3idxH1 TYR 100 HA -0.07 0.17 0.84 -0.75 4.56 4.74 3idxH1 TYR 100 HB2 -0.09 0.19 0.03 -0.04 3.06 3.16 3idxH1 TYR 100 HB3 -0.11 -0.03 0.17 -0.04 2.98 2.96 3idxH1 TYR 100 HD2 -0.34 0.01 -0.06 -0.04 7.15 6.72 3idxH1 TYR 100 HE2 -0.22 0.00 0.00 -0.04 6.85 6.60 3idxH1 GLY 100 H 0.06 -0.08 -0.04 -0.55 8.43 7.82 3idxH1 GLY 100 HA2 -0.12 0.01 0.31 -0.51 4.01 3.70 3idxH1 GLY 100 HA3 -0.00 0.18 0.42 -0.51 4.01 4.10 3idxH1 PRO 100 HA -0.10 0.14 0.15 -0.51 4.44 4.11 3idxH1 PRO 100 HB2 -0.42 0.07 -0.23 -0.04 2.28 1.66 3idxH1 PRO 100 HB3 -0.73 0.00 -0.18 -0.04 2.02 1.06 3idxH1 PRO 100 HG2 -0.39 0.06 -0.08 -0.04 2.03 1.58 3idxH1 PRO 100 HG3 -0.78 -0.00 -0.09 -0.04 2.03 1.11 3idxH1 PRO 100 HD2 -0.05 0.17 0.07 -0.04 3.68 3.83 3idxH1 PRO 100 HD3 -0.33 0.03 0.13 -0.04 3.65 3.43 3idxH1 ASP 101 H -0.07 0.45 0.25 -0.55 8.40 8.49 3idxH1 ASP 101 HA 0.02 0.20 0.79 -0.75 4.63 4.89 3idxH1 ASP 101 HB2 -0.16 -0.02 0.04 -0.04 2.71 2.54 3idxH1 ASP 101 HB3 -0.01 0.04 0.01 -0.04 2.70 2.70 3idxH1 TYR 102 H 0.02 0.12 0.22 -0.55 8.29 8.10 3idxH1 TYR 102 HA 0.14 0.26 0.99 -0.75 4.56 5.20 3idxH1 TYR 102 HB2 -0.18 -0.10 0.08 -0.04 3.06 2.82 3idxH1 TYR 102 HB3 -0.04 0.09 -0.06 -0.04 2.98 2.92 3idxH1 TYR 102 HD2 -0.10 0.01 -0.01 -0.04 7.15 7.00 3idxH1 TYR 102 HE2 -0.06 0.01 -0.00 -0.04 6.85 6.75 3idxH1 TRP 103 H 0.41 0.28 0.18 -0.55 7.97 8.30 3idxH1 TRP 103 HA 0.04 0.20 1.06 -0.75 4.62 5.16 3idxH1 TRP 103 HB2 -0.05 0.01 -0.00 -0.04 3.23 3.16 3idxH1 TRP 103 HB3 -0.04 0.09 0.04 -0.04 3.23 3.28 3idxH1 TRP 103 HD1 -0.09 0.02 -0.49 -0.04 7.22 6.62 3idxH1 TRP 103 HE1 -0.09 0.07 -0.34 -0.04 10.20 9.80 3idxH1 TRP 103 HE3 -0.31 0.04 -0.13 -0.04 7.59 7.15 3idxH1 TRP 103 HZ2 -0.08 0.01 -0.14 -0.04 7.44 7.20 3idxH1 TRP 103 HZ3 -0.08 -0.02 -0.17 -0.04 7.13 6.82 3idxH1 TRP 103 HH2 -0.03 -0.04 -0.14 -0.04 7.19 6.94 3idxH1 GLY 104 H 0.26 0.47 0.27 -0.55 8.43 8.89 3idxH1 GLY 104 HA2 0.17 0.25 0.78 -0.51 4.01 4.70 3idxH1 GLY 104 HA3 0.18 -0.12 0.36 -0.51 4.01 3.92 3idxH1 GLN 105 H 0.15 0.19 0.26 -0.55 8.47 8.51 3idxH1 GLN 105 HA 0.22 0.13 0.49 -0.75 4.36 4.44 3idxH1 GLN 105 HB2 0.09 -0.02 0.21 -0.04 2.15 2.39 3idxH1 GLN 105 HB3 0.09 0.04 0.10 -0.04 2.02 2.21 3idxH1 GLN 105 HG2 0.09 0.00 0.09 -0.04 2.40 2.54 3idxH1 GLN 105 HG3 0.07 0.01 0.07 -0.04 2.39 2.49 3idxH1 GLN 105 HE21 0.06 -0.01 -0.01 -0.04 6.97 6.96 3idxH1 GLN 105 HE22 0.08 0.01 -0.02 -0.04 7.69 7.73 3idxH1 GLY 106 H 0.16 -0.14 -0.17 -0.55 8.43 7.74 3idxH1 GLY 106 HA2 -0.01 0.11 0.25 -0.51 4.01 3.86 3idxH1 GLY 106 HA3 -0.29 0.17 0.48 -0.51 4.01 3.86 3idxH1 ALA 107 H 0.03 0.44 0.21 -0.55 8.40 8.54 3idxH1 ALA 107 HA 0.01 0.17 0.77 -0.75 4.34 4.54 3idxH1 ALA 107 HB3 0.06 0.01 -0.09 -0.04 1.41 1.34 3idxH1 LEU 108 H -0.01 0.18 0.07 -0.55 8.37 8.06 3idxH1 LEU 108 HA 0.05 0.10 0.53 -0.75 4.35 4.28 3idxH1 LEU 108 HB2 -0.02 -0.02 -0.04 -0.04 1.64 1.51 3idxH1 LEU 108 HB3 -0.03 0.05 0.03 -0.04 1.64 1.65 3idxH1 LEU 108 HG -0.02 0.01 -0.50 -0.04 1.64 1.10 3idxH1 LEU 108 HD13 0.01 0.01 -0.25 -0.04 0.93 0.66 3idxH1 LEU 108 HD23 -0.07 0.08 -0.26 -0.04 0.89 0.60 3idxH1 VAL 109 H 0.13 0.64 0.31 -0.55 8.24 8.76 3idxH1 VAL 109 HA -0.02 0.14 1.07 -0.75 4.13 4.56 3idxH1 VAL 109 HB 0.08 0.07 0.21 -0.04 2.12 2.43 3idxH1 VAL 109 HG13 -0.06 -0.01 -0.27 -0.04 0.97 0.58 3idxH1 VAL 109 HG23 -0.21 -0.00 -0.13 -0.04 0.95 0.58 3idxH1 THR 110 H -0.00 0.88 0.22 -0.55 8.28 8.83 3idxH1 THR 110 HA 0.05 0.10 0.90 -0.75 4.39 4.69 3idxH1 THR 110 HB -0.03 0.01 0.02 -0.04 4.32 4.28 3idxH1 THR 110 HG23 0.04 -0.02 -0.23 -0.04 1.22 0.98 3idxH1 VAL 111 H 0.07 0.16 0.12 -0.55 8.24 8.04 3idxH1 VAL 111 HA 0.05 0.43 0.75 -0.75 4.13 4.61 3idxH1 VAL 111 HB 0.07 -0.07 0.11 -0.04 2.12 2.19 3idxH1 VAL 111 HG13 0.04 -0.00 -0.41 -0.04 0.97 0.56 3idxH1 VAL 111 HG23 0.06 0.04 -0.19 -0.04 0.95 0.82 3idxH1 SER 112 H 0.08 0.49 0.10 -0.55 8.46 8.59 3idxH1 SER 112 HA 0.08 0.03 0.60 -0.75 4.49 4.45 3idxH1 SER 112 HB2 0.25 0.11 -0.31 -0.04 3.95 3.95 3idxH1 SER 112 HB3 0.30 0.08 -0.22 -0.04 3.93 4.05 3idxH1 SER 113 H 0.03 0.10 0.17 -0.55 8.46 8.21 3idxH1 SER 113 HA 0.02 0.14 0.72 -0.75 4.49 4.62 3idxH1 SER 113 HB2 -0.01 -0.03 0.09 -0.04 3.95 3.97 3idxH1 SER 113 HB3 -0.00 0.03 0.06 -0.04 3.93 3.97 3idxH1 ALA 114 H -0.03 -0.08 -0.03 -0.55 8.40 7.71 3idxH1 ALA 114 HA -0.11 0.01 0.26 -0.75 4.34 3.75 3idxH1 ALA 114 HB3 -0.46 0.01 0.03 -0.04 1.41 0.95 3idxH1 SER 115 H -0.09 0.05 0.11 -0.55 8.46 7.98 3idxH1 SER 115 HA 0.06 0.17 0.58 -0.75 4.49 4.54 3idxH1 SER 115 HB2 0.00 -0.03 -0.02 -0.04 3.95 3.87 3idxH1 SER 115 HB3 0.04 0.04 0.04 -0.04 3.93 4.01 3idxH1 THR 116 H 0.11 0.12 0.12 -0.55 8.28 8.08 3idxH1 THR 116 HA 0.33 0.17 0.55 -0.75 4.39 4.68 3idxH1 THR 116 HB 0.11 -0.06 0.19 -0.04 4.32 4.51 3idxH1 THR 116 HG23 0.17 0.11 -0.15 -0.04 1.22 1.31 3idxH1 LYS 117 H 0.28 0.30 0.25 -0.55 8.42 8.70 3idxH1 LYS 117 HA 0.10 0.15 1.01 -0.75 4.32 4.83 3idxH1 LYS 117 HB2 0.08 -0.04 -0.15 -0.04 1.87 1.72 3idxH1 LYS 117 HB3 0.12 -0.07 -0.05 -0.04 1.79 1.75 3idxH1 LYS 117 HG2 0.06 0.08 0.09 -0.04 1.46 1.65 3idxH1 LYS 117 HG3 0.05 -0.07 0.03 -0.04 1.46 1.42 3idxH1 LYS 117 HD2 0.03 -0.13 -0.08 -0.04 1.69 1.48 3idxH1 LYS 117 HD3 0.05 0.19 -0.13 -0.04 1.68 1.75 3idxH1 LYS 117 HE2 0.03 0.20 0.05 -0.04 2.99 3.24 3idxH1 LYS 117 HE3 0.03 -0.12 0.00 -0.04 2.99 2.86 3idxH1 GLY 118 H 0.07 0.11 0.17 -0.55 8.43 8.24 3idxH1 GLY 118 HA2 0.02 0.06 0.60 -0.51 4.01 4.18 3idxH1 GLY 118 HA3 0.05 0.02 0.33 -0.51 4.01 3.91 3idxH1 PRO 119 HA 0.04 0.29 0.12 -0.51 4.44 4.39 3idxH1 PRO 119 HB2 -0.13 -0.04 -0.22 -0.04 2.28 1.84 3idxH1 PRO 119 HB3 -0.09 -0.04 -0.14 -0.04 2.02 1.71 3idxH1 PRO 119 HG2 -0.28 -0.03 -0.10 -0.04 2.03 1.58 3idxH1 PRO 119 HG3 -0.65 0.03 -0.10 -0.04 2.03 1.27 3idxH1 PRO 119 HD2 -0.07 0.06 0.11 -0.04 3.68 3.73 3idxH1 PRO 119 HD3 -0.38 0.16 0.21 -0.04 3.65 3.60 3idxH1 SER 120 H -0.08 0.46 0.30 -0.55 8.46 8.60 3idxH1 SER 120 HA -0.21 0.12 0.67 -0.75 4.49 4.31 3idxH1 SER 120 HB2 -0.36 -0.03 0.15 -0.04 3.95 3.68 3idxH1 SER 120 HB3 -0.59 -0.04 0.04 -0.04 3.93 3.30 3idxH1 VAL 121 H -0.30 0.18 0.03 -0.55 8.24 7.61 3idxH1 VAL 121 HA -0.22 0.34 1.04 -0.75 4.13 4.54 3idxH1 VAL 121 HB -0.13 -0.03 0.11 -0.04 2.12 2.04 3idxH1 VAL 121 HG13 -0.09 -0.01 -0.20 -0.04 0.97 0.63 3idxH1 VAL 121 HG23 -0.13 -0.00 -0.21 -0.04 0.95 0.57 3idxH1 PHE 122 H -0.21 0.49 0.26 -0.55 8.34 8.32 3idxH1 PHE 122 HA 0.02 0.15 0.83 -0.75 4.62 4.87 3idxH1 PHE 122 HB2 0.03 -0.01 0.11 -0.04 3.15 3.24 3idxH1 PHE 122 HB3 0.02 0.05 0.13 -0.04 3.06 3.23 3idxH1 PHE 122 HD2 0.02 0.03 0.00 -0.04 7.28 7.29 3idxH1 PHE 122 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.31 3idxH1 PHE 122 HZ 0.02 0.01 -0.03 -0.04 7.32 7.27 3idxH1 PRO 123 HA 0.11 0.12 0.63 -0.51 4.44 4.79 3idxH1 PRO 123 HB2 0.09 -0.01 0.01 -0.04 2.28 2.32 3idxH1 PRO 123 HB3 0.09 0.05 0.11 -0.04 2.02 2.23 3idxH1 PRO 123 HG2 0.09 0.04 0.13 -0.04 2.03 2.24 3idxH1 PRO 123 HG3 0.08 0.05 0.10 -0.04 2.03 2.22 3idxH1 PRO 123 HD2 0.16 0.09 0.24 -0.04 3.68 4.13 3idxH1 PRO 123 HD3 0.21 0.16 0.34 -0.04 3.65 4.31 3idxH1 LEU 124 H 0.13 0.51 0.24 -0.55 8.37 8.71 3idxH1 LEU 124 HA 0.08 0.12 0.70 -0.75 4.35 4.50 3idxH1 LEU 124 HB2 0.14 -0.12 0.06 -0.04 1.64 1.68 3idxH1 LEU 124 HB3 0.08 0.05 -0.02 -0.04 1.64 1.71 3idxH1 LEU 124 HG 0.13 -0.01 -0.62 -0.04 1.64 1.09 3idxH1 LEU 124 HD13 0.14 -0.02 -0.34 -0.04 0.93 0.67 3idxH1 LEU 124 HD23 0.07 0.02 -0.06 -0.04 0.89 0.88 3idxH1 ALA 125 H 0.05 0.12 0.01 -0.55 8.40 8.04 3idxH1 ALA 125 HA 0.05 0.06 0.46 -0.75 4.34 4.16 3idxH1 ALA 125 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 3idxH1 PRO 126 HA -0.00 0.20 0.51 -0.51 4.44 4.64 3idxH1 PRO 126 HB2 0.02 -0.02 0.01 -0.04 2.28 2.24 3idxH1 PRO 126 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 3idxH1 PRO 126 HG2 0.03 0.02 -0.03 -0.04 2.03 2.01 3idxH1 PRO 126 HG3 -0.02 0.07 -0.06 -0.04 2.03 1.98 3idxH1 PRO 126 HD2 0.04 0.08 -0.24 -0.04 3.68 3.52 3idxH1 PRO 126 HD3 0.04 0.16 0.02 -0.04 3.65 3.83 3idxH1 SER 127 H 0.00 0.18 0.25 -0.55 8.46 8.34 3idxH1 SER 127 HA 0.01 0.16 0.89 -0.75 4.49 4.80 3idxH1 SER 127 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 3idxH1 SER 127 HB3 0.01 0.09 -0.09 -0.04 3.93 3.89 3idxH1 SER 128 H 0.01 0.14 0.08 -0.55 8.46 8.15 3idxH1 SER 128 HA 0.01 0.16 0.28 -0.75 4.49 4.18 3idxH1 SER 128 HB2 0.00 -0.00 0.12 -0.04 3.95 4.03 3idxH1 SER 128 HB3 0.01 0.03 0.09 -0.04 3.93 4.01 3idxH1 THR 131 HA -0.00 -0.02 0.24 -0.75 4.39 3.85 3idxH1 THR 131 HB -0.00 0.01 0.00 -0.04 4.32 4.29 3idxH1 THR 131 HG23 -0.00 0.02 0.02 -0.04 1.22 1.21 3idxH1 SER 132 H -0.00 0.19 0.93 -0.55 8.46 9.03 3idxH1 SER 132 HA -0.00 0.25 0.59 -0.75 4.49 4.58 3idxH1 SER 132 HB2 -0.00 0.02 2.00 -0.04 3.95 5.93 3idxH1 SER 132 HB3 0.00 -0.02 -2.13 -0.04 3.93 1.74 3idxH1 GLY 133 H 0.00 0.13 0.11 -0.55 8.43 8.13 3idxH1 GLY 133 HA2 0.00 0.23 0.81 -0.51 4.01 4.54 3idxH1 GLY 133 HA3 0.00 0.01 0.34 -0.51 4.01 3.86 3idxH1 GLY 134 H -0.00 0.10 -0.55 -0.55 8.43 7.43 3idxH1 GLY 134 HA2 0.00 0.19 0.84 -0.51 4.01 4.53 3idxH1 GLY 134 HA3 -0.00 0.04 0.23 -0.51 4.01 3.77 3idxH1 THR 135 H -0.00 0.36 0.07 -0.55 8.28 8.16 3idxH1 THR 135 HA -0.01 0.00 0.91 -0.75 4.39 4.54 3idxH1 THR 135 HB -0.02 0.08 -0.12 -0.04 4.32 4.22 3idxH1 THR 135 HG23 -0.01 -0.02 -0.22 -0.04 1.22 0.93 3idxH1 ALA 136 H -0.03 0.67 0.24 -0.55 8.40 8.74 3idxH1 ALA 136 HA -0.02 0.21 0.96 -0.75 4.34 4.73 3idxH1 ALA 136 HB3 -0.02 0.01 0.05 -0.04 1.41 1.40 3idxH1 ALA 137 H -0.03 0.20 0.20 -0.55 8.40 8.22 3idxH1 ALA 137 HA -0.10 0.21 1.00 -0.75 4.34 4.70 3idxH1 ALA 137 HB3 -0.02 0.01 -0.09 -0.04 1.41 1.27 3idxH1 LEU 138 H -0.17 0.51 0.29 -0.55 8.37 8.45 3idxH1 LEU 138 HA -0.00 0.27 0.71 -0.75 4.35 4.58 3idxH1 LEU 138 HB2 0.00 0.05 0.15 -0.04 1.64 1.80 3idxH1 LEU 138 HB3 -0.06 -0.04 -0.14 -0.04 1.64 1.36 3idxH1 LEU 138 HG -0.34 0.03 0.01 -0.04 1.64 1.30 3idxH1 LEU 138 HD13 -0.39 -0.03 -0.21 -0.04 0.93 0.27 3idxH1 LEU 138 HD23 -0.38 -0.01 -0.09 -0.04 0.89 0.38 3idxH1 GLY 139 H 0.15 0.55 0.35 -0.55 8.43 8.93 3idxH1 GLY 139 HA2 0.74 -0.00 0.44 -0.51 4.01 4.67 3idxH1 GLY 139 HA3 0.29 0.18 0.64 -0.51 4.01 4.62 3idxH1 CYS 140 H 0.39 0.63 0.38 -0.55 8.50 9.35 3idxH1 CYS 140 HA 0.12 0.19 0.97 -0.75 4.58 5.11 3idxH1 CYS 140 HB2 -0.04 -0.04 0.01 -0.04 2.97 2.86 3idxH1 CYS 140 HB3 -0.04 0.03 -0.10 -0.04 2.97 2.82 3idxH1 LEU 141 H 0.10 0.81 0.23 -0.55 8.37 8.97 3idxH1 LEU 141 HA 0.13 0.19 1.09 -0.75 4.35 5.00 3idxH1 LEU 141 HB2 0.14 -0.01 -0.09 -0.04 1.64 1.64 3idxH1 LEU 141 HB3 0.22 0.02 0.16 -0.04 1.64 2.00 3idxH1 LEU 141 HG 0.20 -0.03 -0.24 -0.04 1.64 1.52 3idxH1 LEU 141 HD13 0.11 0.06 -0.08 -0.04 0.93 0.98 3idxH1 LEU 141 HD23 0.19 -0.02 -0.05 -0.04 0.89 0.98 3idxH1 VAL 142 H 0.10 0.35 0.13 -0.55 8.24 8.27 3idxH1 VAL 142 HA -0.02 0.20 0.81 -0.75 4.13 4.37 3idxH1 VAL 142 HB 0.10 -0.06 0.08 -0.04 2.12 2.20 3idxH1 VAL 142 HG13 -0.11 -0.01 -0.23 -0.04 0.97 0.58 3idxH1 VAL 142 HG23 -0.04 -0.00 -0.18 -0.04 0.95 0.69 3idxH1 LYS 143 H -0.00 0.60 0.37 -0.55 8.42 8.84 3idxH1 LYS 143 HA 0.14 0.11 1.08 -0.75 4.32 4.90 3idxH1 LYS 143 HB2 0.18 -0.01 -0.16 -0.04 1.87 1.84 3idxH1 LYS 143 HB3 0.18 0.05 0.10 -0.04 1.79 2.08 3idxH1 LYS 143 HG2 0.15 0.03 -0.17 -0.04 1.46 1.43 3idxH1 LYS 143 HG3 0.10 -0.06 0.06 -0.04 1.46 1.52 3idxH1 LYS 143 HD2 0.13 -0.02 -0.04 -0.04 1.69 1.72 3idxH1 LYS 143 HD3 0.30 0.02 -0.04 -0.04 1.68 1.92 3idxH1 LYS 143 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 3idxH1 LYS 143 HE3 0.14 0.02 -0.05 -0.04 2.99 3.06 3idxH1 ASP 144 H 0.03 0.32 0.26 -0.55 8.40 8.46 3idxH1 ASP 144 HA -0.01 -0.03 0.32 -0.75 4.63 4.15 3idxH1 ASP 144 HB2 0.07 0.13 -0.21 -0.04 2.71 2.65 3idxH1 ASP 144 HB3 0.04 0.03 0.11 -0.04 2.70 2.84 3idxH1 TYR 145 H -0.26 0.22 0.12 -0.55 8.29 7.82 3idxH1 TYR 145 HA -0.01 0.32 0.57 -0.75 4.56 4.69 3idxH1 TYR 145 HB2 -0.52 0.14 0.00 -0.04 3.06 2.64 3idxH1 TYR 145 HB3 -0.20 -0.02 -0.40 -0.04 2.98 2.32 3idxH1 TYR 145 HD2 -0.05 0.09 -0.53 -0.04 7.15 6.62 3idxH1 TYR 145 HE2 -0.01 -0.00 -0.28 -0.04 6.85 6.51 3idxH1 PHE 146 H 0.28 0.75 0.24 -0.55 8.34 9.06 3idxH1 PHE 146 HA 0.33 -0.08 0.45 -0.75 4.62 4.56 3idxH1 PHE 146 HB2 0.05 0.05 -0.19 -0.04 3.15 3.03 3idxH1 PHE 146 HB3 0.10 0.01 0.03 -0.04 3.06 3.16 3idxH1 PHE 146 HD2 0.07 0.08 -0.13 -0.04 7.28 7.26 3idxH1 PHE 146 HE2 0.09 0.02 -0.12 -0.04 7.38 7.32 3idxH1 PHE 146 HZ 0.09 -0.05 -0.10 -0.04 7.32 7.22 3idxH1 PRO 147 HA -0.85 0.05 0.30 -0.51 4.44 3.44 3idxH1 PRO 147 HB2 -0.42 -0.02 0.06 -0.04 2.28 1.85 3idxH1 PRO 147 HB3 -1.07 0.02 0.00 -0.04 2.02 0.93 3idxH1 PRO 147 HG2 -0.11 0.32 -0.25 -0.04 2.03 1.95 3idxH1 PRO 147 HG3 -0.13 -0.05 -0.09 -0.04 2.03 1.72 3idxH1 PRO 147 HD2 0.06 0.09 0.32 -0.04 3.68 4.10 3idxH1 PRO 147 HD3 0.06 0.08 -0.03 -0.04 3.65 3.71 3idxH1 GLU 148 H -0.29 0.07 0.04 -0.55 8.60 7.87 3idxH1 GLU 148 HA 0.09 0.02 0.46 -0.75 4.29 4.11 3idxH1 GLU 148 HB2 -0.17 0.01 -0.01 -0.04 2.09 1.88 3idxH1 GLU 148 HB3 -0.11 0.00 0.05 -0.04 1.99 1.90 3idxH1 GLU 148 HG2 -0.97 -0.04 0.01 -0.04 2.34 1.29 3idxH1 GLU 148 HG3 -0.43 0.04 -0.00 -0.04 2.34 1.90 3idxH1 PRO 149 HA 0.03 -0.01 0.38 -0.51 4.44 4.33 3idxH1 PRO 149 HB2 -0.02 0.13 -0.04 -0.04 2.28 2.32 3idxH1 PRO 149 HB3 -0.03 -0.01 0.03 -0.04 2.02 1.97 3idxH1 PRO 149 HG2 -0.04 0.06 -0.00 -0.04 2.03 2.01 3idxH1 PRO 149 HG3 -0.03 0.02 -0.09 -0.04 2.03 1.90 3idxH1 PRO 149 HD2 -0.06 0.11 0.30 -0.04 3.68 3.99 3idxH1 PRO 149 HD3 -0.06 0.12 -1.22 -0.04 3.65 2.45 3idxH1 VAL 150 H -0.03 0.11 0.12 -0.55 8.24 7.89 3idxH1 VAL 150 HA -0.06 0.34 0.94 -0.75 4.13 4.59 3idxH1 VAL 150 HB -0.20 -0.01 -0.12 -0.04 2.12 1.75 3idxH1 VAL 150 HG13 -0.82 -0.01 -0.20 -0.04 0.97 -0.10 3idxH1 VAL 150 HG23 -0.09 -0.02 -0.13 -0.04 0.95 0.67 3idxH1 THR 151 H -0.06 0.68 0.38 -0.55 8.28 8.73 3idxH1 THR 151 HA -0.02 0.16 0.94 -0.75 4.39 4.71 3idxH1 THR 151 HB -0.04 -0.06 0.14 -0.04 4.32 4.32 3idxH1 THR 151 HG23 -0.02 0.01 -0.12 -0.04 1.22 1.06 3idxH1 VAL 152 H -0.01 0.23 0.13 -0.55 8.24 8.04 3idxH1 VAL 152 HA -0.12 0.36 1.00 -0.75 4.13 4.62 3idxH1 VAL 152 HB 0.03 -0.01 0.02 -0.04 2.12 2.12 3idxH1 VAL 152 HG13 -0.16 -0.01 -0.23 -0.04 0.97 0.53 3idxH1 VAL 152 HG23 -0.03 -0.01 -0.28 -0.04 0.95 0.59 3idxH1 SER 153 H -0.21 0.44 0.15 -0.55 8.46 8.29 3idxH1 SER 153 HA 0.10 0.20 0.61 -0.75 4.49 4.64 3idxH1 SER 153 HB2 0.04 -0.05 0.01 -0.04 3.95 3.91 3idxH1 SER 153 HB3 0.01 0.11 -0.15 -0.04 3.93 3.85 3idxH1 TRP 154 H 0.26 0.34 0.12 -0.55 7.97 8.13 3idxH1 TRP 154 HA 0.04 0.37 1.13 -0.75 4.62 5.41 3idxH1 TRP 154 HB2 0.04 0.24 0.06 -0.04 3.23 3.52 3idxH1 TRP 154 HB3 0.09 -0.02 -0.01 -0.04 3.23 3.26 3idxH1 TRP 154 HD1 0.00 0.02 -0.29 -0.04 7.22 6.91 3idxH1 TRP 154 HE1 0.01 -0.04 -0.32 -0.04 10.20 9.81 3idxH1 TRP 154 HE3 0.14 -0.03 -0.14 -0.04 7.59 7.51 3idxH1 TRP 154 HZ2 0.03 0.12 -0.22 -0.04 7.44 7.32 3idxH1 TRP 154 HZ3 0.03 0.00 -0.19 -0.04 7.13 6.93 3idxH1 TRP 154 HH2 0.01 -0.13 -0.16 -0.04 7.19 6.87 3idxH1 ASN 155 H 0.18 0.59 0.27 -0.55 8.53 9.02 3idxH1 ASN 155 HA 0.08 0.01 0.41 -0.75 4.76 4.50 3idxH1 ASN 155 HB2 0.12 -0.14 0.18 -0.04 2.88 3.00 3idxH1 ASN 155 HB3 0.06 0.09 0.29 -0.04 2.79 3.18 3idxH1 ASN 155 HD21 -0.04 0.09 0.01 -0.04 7.03 7.06 3idxH1 ASN 155 HD22 0.04 -0.05 0.04 -0.04 7.74 7.73 3idxH1 SER 156 H 0.01 0.06 -0.34 -0.55 8.46 7.65 3idxH1 SER 156 HA -0.01 0.03 0.16 -0.75 4.49 3.92 3idxH1 SER 156 HB2 0.01 0.21 0.02 -0.04 3.95 4.16 3idxH1 SER 156 HB3 0.00 0.04 0.11 -0.04 3.93 4.04 3idxH1 GLY 157 H 0.08 0.29 -0.68 -0.55 8.43 7.57 3idxH1 GLY 157 HA2 0.07 -0.06 0.22 -0.51 4.01 3.73 3idxH1 GLY 157 HA3 0.04 0.20 0.77 -0.51 4.01 4.51 3idxH1 ALA 158 H 0.07 0.26 -0.13 -0.55 8.40 8.06 3idxH1 ALA 158 HA 0.04 0.07 0.46 -0.75 4.34 4.14 3idxH1 ALA 158 HB3 0.04 -0.03 0.15 -0.04 1.41 1.53 3idxH1 LEU 159 H 0.13 0.12 -0.01 -0.55 8.37 8.07 3idxH1 LEU 159 HA 0.05 0.01 0.50 -0.75 4.35 4.16 3idxH1 LEU 159 HB2 0.13 0.01 0.01 -0.04 1.64 1.75 3idxH1 LEU 159 HB3 0.25 -0.10 -0.03 -0.04 1.64 1.72 3idxH1 LEU 159 HG -0.08 0.01 -0.37 -0.04 1.64 1.16 3idxH1 LEU 159 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.84 3idxH1 LEU 159 HD23 0.08 -0.01 -0.14 -0.04 0.89 0.78 3idxH1 THR 160 H 0.01 0.00 0.23 -0.55 8.28 7.97 3idxH1 THR 160 HA 0.02 0.19 0.94 -0.75 4.39 4.78 3idxH1 THR 160 HB -0.01 -0.02 0.01 -0.04 4.32 4.26 3idxH1 THR 160 HG23 0.03 0.07 -0.21 -0.04 1.22 1.07 3idxH1 SER 161 H -0.03 0.04 0.20 -0.55 8.46 8.13 3idxH1 SER 161 HA -0.07 0.05 0.50 -0.75 4.49 4.21 3idxH1 SER 161 HB2 -0.03 -0.00 0.18 -0.04 3.95 4.05 3idxH1 SER 161 HB3 -0.04 0.05 0.07 -0.04 3.93 3.96 3idxH1 GLY 162 H -0.14 0.16 0.24 -0.55 8.43 8.14 3idxH1 GLY 162 HA2 -0.10 -0.01 0.38 -0.51 4.01 3.77 3idxH1 GLY 162 HA3 -0.12 0.17 0.65 -0.51 4.01 4.20 3idxH1 VAL 163 H -0.20 0.38 -0.28 -0.55 8.24 7.58 3idxH1 VAL 163 HA -0.28 0.24 0.62 -0.75 4.13 3.96 3idxH1 VAL 163 HB -0.11 0.08 0.10 -0.04 2.12 2.16 3idxH1 VAL 163 HG13 0.09 -0.04 -0.23 -0.04 0.97 0.75 3idxH1 VAL 163 HG23 -0.35 0.00 -0.23 -0.04 0.95 0.33 3idxH1 HIS 164 H -0.05 0.71 0.35 -0.55 8.41 8.88 3idxH1 HIS 164 HA -0.19 0.16 0.87 -0.75 4.63 4.71 3idxH1 HIS 164 HB2 -0.19 -0.01 0.15 -0.04 3.26 3.17 3idxH1 HIS 164 HB3 -0.69 -0.03 -0.00 -0.04 3.20 2.44 3idxH1 HIS 164 HD2 -0.08 0.08 -0.11 -0.04 6.97 6.81 3idxH1 HIS 164 HE1 -0.06 -0.04 -0.02 -0.04 7.75 7.59 3idxH1 THR 165 H -0.07 0.20 0.06 -0.55 8.28 7.92 3idxH1 THR 165 HA 0.07 0.17 1.07 -0.75 4.39 4.95 3idxH1 THR 165 HB 0.02 -0.00 0.15 -0.04 4.32 4.45 3idxH1 THR 165 HG23 0.08 0.02 -0.08 -0.04 1.22 1.21 3idxH1 PHE 166 H 0.26 0.55 0.35 -0.55 8.34 8.94 3idxH1 PHE 166 HA 0.08 0.13 0.58 -0.75 4.62 4.65 3idxH1 PHE 166 HB2 0.08 -0.17 0.20 -0.04 3.15 3.22 3idxH1 PHE 166 HB3 0.06 0.11 0.11 -0.04 3.06 3.30 3idxH1 PHE 166 HD2 0.06 0.05 0.01 -0.04 7.28 7.36 3idxH1 PHE 166 HE2 0.01 -0.03 -0.06 -0.04 7.38 7.26 3idxH1 PHE 166 HZ -0.06 -0.02 -0.05 -0.04 7.32 7.14 3idxH1 PRO 167 HA 0.10 0.01 0.59 -0.51 4.44 4.62 3idxH1 PRO 167 HB2 0.11 0.02 0.01 -0.04 2.28 2.38 3idxH1 PRO 167 HB3 0.08 0.02 0.12 -0.04 2.02 2.19 3idxH1 PRO 167 HG2 0.11 0.02 0.09 -0.04 2.03 2.21 3idxH1 PRO 167 HG3 0.08 0.05 0.11 -0.04 2.03 2.23 3idxH1 PRO 167 HD2 0.31 0.06 0.23 -0.04 3.68 4.23 3idxH1 PRO 167 HD3 0.13 0.20 0.22 -0.04 3.65 4.16 3idxH1 ALA 168 H 0.08 0.04 0.18 -0.55 8.40 8.15 3idxH1 ALA 168 HA 0.15 0.23 0.66 -0.75 4.34 4.62 3idxH1 ALA 168 HB3 0.10 -0.04 0.02 -0.04 1.41 1.46 3idxH1 VAL 169 H 0.12 0.68 0.43 -0.55 8.24 8.91 3idxH1 VAL 169 HA 0.11 0.15 0.86 -0.75 4.13 4.50 3idxH1 VAL 169 HB 0.05 -0.01 0.13 -0.04 2.12 2.24 3idxH1 VAL 169 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.68 3idxH1 VAL 169 HG23 0.04 0.03 -0.06 -0.04 0.95 0.93 3idxH1 LEU 170 H 0.09 0.18 0.10 -0.55 8.37 8.19 3idxH1 LEU 170 HA -0.23 0.12 0.72 -0.75 4.35 4.21 3idxH1 LEU 170 HB2 0.02 -0.01 -0.00 -0.04 1.64 1.60 3idxH1 LEU 170 HB3 0.00 -0.03 0.14 -0.04 1.64 1.72 3idxH1 LEU 170 HG -0.13 0.06 -0.23 -0.04 1.64 1.30 3idxH1 LEU 170 HD13 -0.59 0.00 -0.23 -0.04 0.93 0.07 3idxH1 LEU 170 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 3idxH1 GLN 171 H -0.15 0.65 0.24 -0.55 8.47 8.66 3idxH1 GLN 171 HA -0.04 0.10 0.45 -0.75 4.36 4.11 3idxH1 GLN 171 HB2 -0.08 0.05 0.10 -0.04 2.15 2.19 3idxH1 GLN 171 HB3 -0.04 -0.15 0.14 -0.04 2.02 1.93 3idxH1 GLN 171 HG2 -0.02 -0.01 -0.03 -0.04 2.40 2.30 3idxH1 GLN 171 HG3 -0.04 0.09 -0.04 -0.04 2.39 2.35 3idxH1 GLN 171 HE21 -0.02 -0.08 -0.12 -0.04 6.97 6.71 3idxH1 GLN 171 HE22 -0.08 0.37 -0.28 -0.04 7.69 7.65 3idxH1 SER 172 H -0.04 0.16 0.17 -0.55 8.46 8.21 3idxH1 SER 172 HA -0.05 0.14 0.48 -0.75 4.49 4.31 3idxH1 SER 172 HB2 -0.03 0.04 0.08 -0.04 3.95 4.00 3idxH1 SER 172 HB3 -0.03 0.03 0.13 -0.04 3.93 4.03 3idxH1 SER 173 H -0.06 0.01 -0.34 -0.55 8.46 7.52 3idxH1 SER 173 HA -0.06 0.15 0.42 -0.75 4.49 4.26 3idxH1 SER 173 HB2 -0.05 0.07 0.11 -0.04 3.95 4.04 3idxH1 SER 173 HB3 -0.04 0.01 0.05 -0.04 3.93 3.91 3idxH1 GLY 174 H -0.11 0.43 -0.70 -0.55 8.43 7.51 3idxH1 GLY 174 HA2 -0.16 0.04 0.24 -0.51 4.01 3.62 3idxH1 GLY 174 HA3 -0.17 0.09 0.51 -0.51 4.01 3.93 3idxH1 LEU 175 H -0.13 -0.09 -0.65 -0.55 8.37 6.95 3idxH1 LEU 175 HA -0.08 0.27 0.71 -0.75 4.35 4.50 3idxH1 LEU 175 HB2 -0.07 -0.12 -0.05 -0.04 1.64 1.36 3idxH1 LEU 175 HB3 -0.05 -0.03 -0.02 -0.04 1.64 1.50 3idxH1 LEU 175 HG -0.07 0.07 -0.18 -0.04 1.64 1.42 3idxH1 LEU 175 HD13 0.00 0.02 -0.17 -0.04 0.93 0.74 3idxH1 LEU 175 HD23 -0.03 0.01 -0.31 -0.04 0.89 0.52 3idxH1 TYR 176 H -0.20 0.68 0.32 -0.55 8.29 8.54 3idxH1 TYR 176 HA -0.15 0.26 0.85 -0.75 4.56 4.77 3idxH1 TYR 176 HB2 -1.17 0.02 -0.03 -0.04 3.06 1.84 3idxH1 TYR 176 HB3 -0.38 -0.02 -0.01 -0.04 2.98 2.52 3idxH1 TYR 176 HD2 -0.06 0.08 -0.24 -0.04 7.15 6.89 3idxH1 TYR 176 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.71 3idxH1 SER 177 H 0.06 0.49 0.38 -0.55 8.46 8.85 3idxH1 SER 177 HA 0.12 0.23 0.70 -0.75 4.49 4.79 3idxH1 SER 177 HB2 0.05 -0.03 0.06 -0.04 3.95 3.99 3idxH1 SER 177 HB3 0.09 0.07 0.09 -0.04 3.93 4.14 3idxH1 LEU 178 H 0.21 0.75 0.35 -0.55 8.37 9.14 3idxH1 LEU 178 HA 0.15 0.12 0.40 -0.75 4.35 4.26 3idxH1 LEU 178 HB2 0.20 0.15 0.09 -0.04 1.64 2.04 3idxH1 LEU 178 HB3 0.20 -0.04 -0.08 -0.04 1.64 1.68 3idxH1 LEU 178 HG 0.22 -0.06 -0.10 -0.04 1.64 1.66 3idxH1 LEU 178 HD13 0.13 0.00 -0.43 -0.04 0.93 0.59 3idxH1 LEU 178 HD23 0.13 0.04 -0.07 -0.04 0.89 0.95 3idxH1 SER 179 H 0.26 0.26 0.23 -0.55 8.46 8.66 3idxH1 SER 179 HA 0.18 0.25 1.10 -0.75 4.49 5.27 3idxH1 SER 179 HB2 0.22 -0.03 0.04 -0.04 3.95 4.15 3idxH1 SER 179 HB3 0.21 0.06 -0.01 -0.04 3.93 4.15 3idxH1 SER 180 H 0.25 0.67 0.35 -0.55 8.46 9.18 3idxH1 SER 180 HA 0.26 0.32 0.91 -0.75 4.49 5.23 3idxH1 SER 180 HB2 0.20 -0.01 -0.10 -0.04 3.95 4.00 3idxH1 SER 180 HB3 0.33 -0.08 0.07 -0.04 3.93 4.20 3idxH1 VAL 181 H 0.18 0.47 0.22 -0.55 8.24 8.56 3idxH1 VAL 181 HA 0.10 0.24 1.14 -0.75 4.13 4.86 3idxH1 VAL 181 HB 0.05 0.05 -0.04 -0.04 2.12 2.14 3idxH1 VAL 181 HG13 0.22 -0.02 -0.31 -0.04 0.97 0.81 3idxH1 VAL 181 HG23 0.21 0.04 -0.01 -0.04 0.95 1.15 3idxH1 VAL 182 H -0.35 0.72 0.33 -0.55 8.24 8.39 3idxH1 VAL 182 HA -0.28 0.32 0.57 -0.75 4.13 3.99 3idxH1 VAL 182 HB -1.03 -0.04 -0.28 -0.04 2.12 0.73 3idxH1 VAL 182 HG13 -1.11 -0.01 -0.13 -0.04 0.97 -0.33 3idxH1 VAL 182 HG23 -0.35 -0.00 -0.31 -0.04 0.95 0.25 3idxH1 THR 183 H -0.14 0.24 0.11 -0.55 8.28 7.94 3idxH1 THR 183 HA -0.12 0.21 0.99 -0.75 4.39 4.71 3idxH1 THR 183 HB -0.05 0.00 -0.05 -0.04 4.32 4.19 3idxH1 THR 183 HG23 -0.02 -0.00 -0.09 -0.04 1.22 1.06 3idxH1 VAL 184 H -0.11 0.62 0.31 -0.55 8.24 8.51 3idxH1 VAL 184 HA -0.04 0.19 0.86 -0.75 4.13 4.38 3idxH1 VAL 184 HB 0.06 0.00 0.03 -0.04 2.12 2.17 3idxH1 VAL 184 HG13 -0.12 0.00 -0.32 -0.04 0.97 0.49 3idxH1 VAL 184 HG23 -0.17 0.00 -0.13 -0.04 0.95 0.61 3idxH1 PRO 185 HA -0.00 0.21 0.61 -0.51 4.44 4.74 3idxH1 PRO 185 HB2 0.02 -0.13 0.05 -0.04 2.28 2.18 3idxH1 PRO 185 HB3 0.01 0.15 0.12 -0.04 2.02 2.25 3idxH1 PRO 185 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 3idxH1 PRO 185 HG3 0.00 0.08 0.10 -0.04 2.03 2.18 3idxH1 PRO 185 HD2 0.03 0.08 0.21 -0.04 3.68 3.97 3idxH1 PRO 185 HD3 -0.00 0.20 0.20 -0.04 3.65 4.01 3idxH1 SER 186 H 0.00 0.44 -0.07 -0.55 8.46 8.29 3idxH1 SER 186 HA 0.01 0.07 0.46 -0.75 4.49 4.28 3idxH1 SER 186 HB2 0.01 0.04 0.14 -0.04 3.95 4.10 3idxH1 SER 186 HB3 -0.00 0.01 -0.17 -0.04 3.93 3.72 3idxH1 SER 187 H 0.02 0.18 -0.88 -0.55 8.46 7.24 3idxH1 SER 187 HA 0.02 0.18 0.65 -0.75 4.49 4.59 3idxH1 SER 187 HB2 0.01 0.00 0.13 -0.04 3.95 4.05 3idxH1 SER 187 HB3 0.01 0.09 -0.17 -0.04 3.93 3.82 3idxH1 SER 188 H 0.05 0.29 0.12 -0.55 8.46 8.37 3idxH1 SER 188 HA 0.03 0.23 0.85 -0.75 4.49 4.86 3idxH1 SER 188 HB2 0.06 -0.02 0.10 -0.04 3.95 4.05 3idxH1 SER 188 HB3 0.04 -0.01 0.01 -0.04 3.93 3.92 3idxH1 LEU 189 H 0.07 0.03 -0.05 -0.55 8.37 7.87 3idxH1 LEU 189 HA 0.18 0.11 0.56 -0.75 4.35 4.44 3idxH1 LEU 189 HB2 0.06 0.04 -0.03 -0.04 1.64 1.68 3idxH1 LEU 189 HB3 0.10 0.01 0.09 -0.04 1.64 1.80 3idxH1 LEU 189 HG 0.07 -0.05 0.03 -0.04 1.64 1.65 3idxH1 LEU 189 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 3idxH1 LEU 189 HD23 0.15 0.02 -0.05 -0.04 0.89 0.97 3idxH1 GLY 190 H 0.09 0.21 0.14 -0.55 8.43 8.32 3idxH1 GLY 190 HA2 0.04 0.02 0.34 -0.51 4.01 3.90 3idxH1 GLY 190 HA3 0.03 0.14 0.46 -0.51 4.01 4.14 3idxH1 THR 191 H 0.02 0.16 -0.80 -0.55 8.28 7.10 3idxH1 THR 191 HA -0.01 0.18 0.84 -0.75 4.39 4.64 3idxH1 THR 191 HB -0.01 -0.05 0.08 -0.04 4.32 4.30 3idxH1 THR 191 HG23 0.01 0.01 -0.18 -0.04 1.22 1.01 3idxH1 GLN 192 H -0.04 0.01 0.04 -0.55 8.47 7.93 3idxH1 GLN 192 HA -0.16 0.15 0.93 -0.75 4.36 4.54 3idxH1 GLN 192 HB2 -0.11 0.06 -0.02 -0.04 2.15 2.04 3idxH1 GLN 192 HB3 -0.23 -0.01 0.09 -0.04 2.02 1.83 3idxH1 GLN 192 HG2 -0.31 -0.03 -0.08 -0.04 2.40 1.93 3idxH1 GLN 192 HG3 -0.94 0.02 -0.36 -0.04 2.39 1.07 3idxH1 GLN 192 HE21 -0.07 -0.02 0.01 -0.04 6.97 6.86 3idxH1 GLN 192 HE22 -0.14 -0.03 -0.04 -0.04 7.69 7.44 3idxH1 THR 193 H -0.16 0.19 0.06 -0.55 8.28 7.82 3idxH1 THR 193 HA -0.07 0.09 0.56 -0.75 4.39 4.21 3idxH1 THR 193 HB -0.05 -0.01 0.11 -0.04 4.32 4.32 3idxH1 THR 193 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 3idxH1 TYR 194 H 0.14 0.21 0.14 -0.55 8.29 8.24 3idxH1 TYR 194 HA 0.20 0.14 0.94 -0.75 4.56 5.09 3idxH1 TYR 194 HB2 0.21 0.01 0.24 -0.04 3.06 3.48 3idxH1 TYR 194 HB3 0.48 0.02 0.02 -0.04 2.98 3.45 3idxH1 TYR 194 HD2 0.10 0.02 0.00 -0.04 7.15 7.23 3idxH1 TYR 194 HE2 -0.00 -0.05 -0.08 -0.04 6.85 6.68 3idxH1 ILE 195 H 0.15 0.15 0.09 -0.55 8.25 8.09 3idxH1 ILE 195 HA 0.03 0.34 0.66 -0.75 4.18 4.45 3idxH1 ILE 195 HB 0.03 -0.30 0.15 -0.04 1.89 1.73 3idxH1 ILE 195 HG12 0.02 0.08 -0.08 -0.04 1.49 1.47 3idxH1 ILE 195 HG13 0.04 0.01 -0.01 -0.04 1.21 1.20 3idxH1 ILE 195 HG23 -0.04 0.04 -0.09 -0.04 0.93 0.79 3idxH1 ILE 195 HD13 0.00 0.02 -0.07 -0.04 0.88 0.79 3idxH1 CYS 196 H -0.15 0.40 0.18 -0.55 8.50 8.38 3idxH1 CYS 196 HA -0.93 0.28 0.96 -0.75 4.58 4.13 3idxH1 CYS 196 HB2 -0.64 0.06 -0.17 -0.04 2.97 2.19 3idxH1 CYS 196 HB3 -0.27 -0.13 0.15 -0.04 2.97 2.67 3idxH1 ASN 197 H -0.29 0.28 -0.02 -0.55 8.53 7.96 3idxH1 ASN 197 HA -0.13 0.16 0.51 -0.75 4.76 4.55 3idxH1 ASN 197 HB2 -0.11 -0.09 0.06 -0.04 2.88 2.70 3idxH1 ASN 197 HB3 -0.08 0.11 -0.05 -0.04 2.79 2.73 3idxH1 ASN 197 HD21 -0.03 -0.00 -0.05 -0.04 7.03 6.91 3idxH1 ASN 197 HD22 -0.04 0.12 -0.08 -0.04 7.74 7.71 3idxH1 VAL 198 H -0.14 0.68 0.57 -0.55 8.24 8.80 3idxH1 VAL 198 HA -0.12 0.30 0.95 -0.75 4.13 4.51 3idxH1 VAL 198 HB -0.12 -0.03 0.13 -0.04 2.12 2.06 3idxH1 VAL 198 HG13 -0.12 -0.02 -0.22 -0.04 0.97 0.57 3idxH1 VAL 198 HG23 -0.16 0.03 -0.11 -0.04 0.95 0.66 3idxH1 ASN 199 H -0.08 0.36 0.26 -0.55 8.53 8.52 3idxH1 ASN 199 HA -0.04 0.25 0.99 -0.75 4.76 5.20 3idxH1 ASN 199 HB2 -0.05 0.03 -0.27 -0.04 2.88 2.55 3idxH1 ASN 199 HB3 -0.05 -0.09 0.15 -0.04 2.79 2.76 3idxH1 ASN 199 HD21 -0.03 -0.00 -0.08 -0.04 7.03 6.87 3idxH1 ASN 199 HD22 -0.03 -0.01 -0.09 -0.04 7.74 7.57 3idxH1 HIS 200 H 0.02 0.89 0.18 -0.55 8.41 8.95 3idxH1 HIS 200 HA -0.13 0.24 0.96 -0.75 4.63 4.94 3idxH1 HIS 200 HB2 -0.22 -0.05 -0.07 -0.04 3.26 2.89 3idxH1 HIS 200 HB3 -0.10 -0.03 0.18 -0.04 3.20 3.22 3idxH1 HIS 200 HD2 -0.26 -0.06 -0.29 -0.04 6.97 6.33 3idxH1 HIS 200 HE1 0.09 0.23 -0.26 -0.04 7.75 7.78 3idxH1 LYS 201 H -0.16 0.27 0.02 -0.55 8.42 7.99 3idxH1 LYS 201 HA -0.09 0.01 0.30 -0.75 4.32 3.79 3idxH1 LYS 201 HB2 -0.12 0.09 0.08 -0.04 1.87 1.88 3idxH1 LYS 201 HB3 -0.08 -0.01 0.04 -0.04 1.79 1.70 3idxH1 LYS 201 HG2 -0.06 -0.02 -0.02 -0.04 1.46 1.31 3idxH1 LYS 201 HG3 -0.08 0.05 0.04 -0.04 1.46 1.43 3idxH1 LYS 201 HD2 -0.05 0.02 0.03 -0.04 1.69 1.64 3idxH1 LYS 201 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.59 3idxH1 LYS 201 HE2 -0.04 0.05 0.00 -0.04 2.99 2.96 3idxH1 LYS 201 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.93 3idxH1 PRO 202 HA -0.12 0.07 0.37 -0.51 4.44 4.25 3idxH1 PRO 202 HB2 -0.33 0.10 -0.12 -0.04 2.28 1.89 3idxH1 PRO 202 HB3 -0.12 -0.03 0.10 -0.04 2.02 1.93 3idxH1 PRO 202 HG2 -0.34 0.19 -0.24 -0.04 2.03 1.60 3idxH1 PRO 202 HG3 -0.19 0.03 -0.01 -0.04 2.03 1.82 3idxH1 PRO 202 HD2 -0.89 0.02 -0.23 -0.04 3.68 2.54 3idxH1 PRO 202 HD3 -0.27 0.05 0.12 -0.04 3.65 3.51 3idxH1 SER 203 H -0.19 0.24 -0.58 -0.55 8.46 7.39 3idxH1 SER 203 HA 0.03 0.21 0.81 -0.75 4.49 4.79 3idxH1 SER 203 HB2 0.12 -0.01 0.03 -0.04 3.95 4.05 3idxH1 SER 203 HB3 0.24 0.07 -0.32 -0.04 3.93 3.88 3idxH1 ASN 204 H -0.05 0.58 -0.01 -0.55 8.53 8.50 3idxH1 ASN 204 HA -0.03 -0.01 0.31 -0.75 4.76 4.28 3idxH1 ASN 204 HB2 0.00 0.17 -0.21 -0.04 2.88 2.80 3idxH1 ASN 204 HB3 -0.01 -0.07 0.18 -0.04 2.79 2.85 3idxH1 ASN 204 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.92 3idxH1 ASN 204 HD22 -0.00 0.00 -0.09 -0.04 7.74 7.61 3idxH1 THR 205 H 0.05 0.22 -0.48 -0.55 8.28 7.51 3idxH1 THR 205 HA 0.01 0.12 0.60 -0.75 4.39 4.37 3idxH1 THR 205 HB 0.08 -0.11 0.13 -0.04 4.32 4.38 3idxH1 THR 205 HG23 -0.02 0.00 -0.20 -0.04 1.22 0.96 3idxH1 LYS 206 H -0.02 0.30 0.20 -0.55 8.42 8.35 3idxH1 LYS 206 HA -0.04 0.22 0.93 -0.75 4.32 4.68 3idxH1 LYS 206 HB2 -0.03 -0.00 -0.10 -0.04 1.87 1.70 3idxH1 LYS 206 HB3 -0.03 -0.02 0.11 -0.04 1.79 1.81 3idxH1 LYS 206 HG2 -0.04 -0.02 -0.16 -0.04 1.46 1.20 3idxH1 LYS 206 HG3 -0.04 0.05 0.04 -0.04 1.46 1.47 3idxH1 LYS 206 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.56 3idxH1 LYS 206 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.54 3idxH1 LYS 206 HE2 -0.03 -0.03 -0.11 -0.04 2.99 2.78 3idxH1 LYS 206 HE3 -0.03 0.01 -0.10 -0.04 2.99 2.83 3idxH1 VAL 207 H -0.06 0.74 0.25 -0.55 8.24 8.61 3idxH1 VAL 207 HA -0.05 0.18 1.00 -0.75 4.13 4.50 3idxH1 VAL 207 HB -0.08 -0.03 -0.01 -0.04 2.12 1.96 3idxH1 VAL 207 HG13 -0.08 -0.02 -0.21 -0.04 0.97 0.61 3idxH1 VAL 207 HG23 -0.06 -0.00 -0.23 -0.04 0.95 0.62 3idxH1 ASP 208 H -0.05 0.23 0.10 -0.55 8.40 8.14 3idxH1 ASP 208 HA -0.10 0.22 0.85 -0.75 4.63 4.85 3idxH1 ASP 208 HB2 -0.04 0.02 0.13 -0.04 2.71 2.79 3idxH1 ASP 208 HB3 -0.05 -0.04 -0.01 -0.04 2.70 2.56 3idxH1 LYS 209 H -0.12 0.31 0.14 -0.55 8.42 8.20 3idxH1 LYS 209 HA -0.03 0.19 0.76 -0.75 4.32 4.49 3idxH1 LYS 209 HB2 -0.07 0.01 -0.00 -0.04 1.87 1.77 3idxH1 LYS 209 HB3 -0.09 -0.02 -0.04 -0.04 1.79 1.60 3idxH1 LYS 209 HG2 0.00 0.05 -0.11 -0.04 1.46 1.36 3idxH1 LYS 209 HG3 0.02 -0.02 0.04 -0.04 1.46 1.45 3idxH1 LYS 209 HD2 -0.00 -0.02 0.14 -0.04 1.69 1.77 3idxH1 LYS 209 HD3 -0.02 0.04 0.04 -0.04 1.68 1.70 3idxH1 LYS 209 HE2 0.05 0.06 0.10 -0.04 2.99 3.16 3idxH1 LYS 209 HE3 0.04 0.01 0.11 -0.04 2.99 3.11 3idxH1 LYS 210 H 0.02 0.24 0.17 -0.55 8.42 8.29 3idxH1 LYS 210 HA 0.08 0.28 0.94 -0.75 4.32 4.87 3idxH1 LYS 210 HB2 0.03 0.00 -0.11 -0.04 1.87 1.75 3idxH1 LYS 210 HB3 0.05 0.00 0.07 -0.04 1.79 1.87 3idxH1 LYS 210 HG2 0.09 0.04 -0.23 -0.04 1.46 1.32 3idxH1 LYS 210 HG3 0.08 -0.04 -0.07 -0.04 1.46 1.38 3idxH1 LYS 210 HD2 0.04 0.01 -0.07 -0.04 1.69 1.63 3idxH1 LYS 210 HD3 0.04 -0.01 -0.08 -0.04 1.68 1.59 3idxH1 LYS 210 HE2 0.03 -0.03 -0.09 -0.04 2.99 2.85 3idxH1 LYS 210 HE3 0.02 0.01 -0.08 -0.04 2.99 2.91 3idxH1 ALA 211 H 0.20 0.35 0.16 -0.55 8.40 8.57 3idxH1 ALA 211 HA 0.12 0.11 0.83 -0.75 4.34 4.64 3idxH1 ALA 211 HB3 0.22 0.02 0.05 -0.04 1.41 1.66 3idxH1 GLU 212 H 0.09 0.25 0.18 -0.55 8.60 8.58 3idxH1 GLU 212 HA 0.10 0.16 0.94 -0.75 4.29 4.74 3idxH1 GLU 212 HB2 0.08 -0.04 -0.10 -0.04 2.09 1.98 3idxH1 GLU 212 HB3 0.06 -0.02 0.01 -0.04 1.99 2.01 3idxH1 GLU 212 HG2 0.05 0.33 -0.32 -0.04 2.34 2.36 3idxH1 GLU 212 HG3 0.05 -0.05 0.03 -0.04 2.34 2.33 3idxH1 PRO 213 HA 0.04 0.07 0.52 -0.51 4.44 4.56 3idxH1 PRO 213 HB2 0.03 0.04 -0.05 -0.04 2.28 2.26 3idxH1 PRO 213 HB3 0.03 0.05 0.04 -0.04 2.02 2.10 3idxH1 PRO 213 HG2 0.05 0.02 0.04 -0.04 2.03 2.09 3idxH1 PRO 213 HG3 0.05 0.02 0.06 -0.04 2.03 2.12 3idxH1 PRO 213 HD2 0.06 0.09 0.21 -0.04 3.68 4.00 3idxH1 PRO 213 HD3 0.09 0.16 0.23 -0.04 3.65 4.08 3idxH1 LYS 214 H 0.03 0.17 0.20 -0.55 8.42 8.25 3idxH1 LYS 214 HA 0.03 0.13 0.60 -0.75 4.32 4.33 3idxH1 LYS 214 HB2 0.02 0.02 0.11 -0.04 1.87 1.98 3idxH1 LYS 214 HB3 0.02 0.00 0.12 -0.04 1.79 1.89 3idxH1 LYS 214 HG2 0.01 -0.04 -0.23 -0.04 1.46 1.16 3idxH1 LYS 214 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 3idxH1 LYS 214 HD2 0.01 0.01 0.00 -0.04 1.69 1.68 3idxH1 LYS 214 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 3idxH1 LYS 214 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 3idxH1 LYS 214 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 3idxH1 SER 215 H 0.02 0.24 0.13 -0.55 8.46 8.30 3idxH1 SER 215 HA 0.01 0.02 0.42 -0.75 4.49 4.20 3idxH1 SER 215 HB2 0.02 0.19 -0.17 -0.04 3.95 3.95 3idxH1 SER 215 HB3 0.02 -0.00 -0.06 -0.04 3.93 3.85 3idxH1 CYS 216 H 0.01 0.15 0.03 -0.55 8.50 8.14 3idxH1 CYS 216 HA 0.01 0.05 0.20 -0.75 4.58 4.08 3idxH1 CYS 216 HB2 0.01 -0.02 -0.08 -0.04 2.97 2.84 3idxH1 CYS 216 HB3 0.01 0.19 -0.13 -0.04 2.97 3.00