============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TRP 4 1.040 -27.015 34.366 9.337 -99.200 -91.000 TRP6 4 1.020 -28.454 35.679 7.982 -99.200 -91.000 TYR 12 0.840 -20.322 46.638 8.242 -99.200 -91.000 TYR 17 0.840 -27.932 41.213 11.514 -99.200 -91.000 TYR 32 0.840 -35.116 58.913 15.542 -99.200 -91.000 TRP 38 1.040 -30.828 63.057 19.650 -99.200 -91.000 TRP6 38 1.020 -31.922 61.062 19.017 -99.200 -91.000 PHE 44 1.000 -12.320 59.009 7.210 -99.200 -91.000 HIS 48 0.900 -7.349 47.159 11.769 -99.200 -91.000 PHE 50 1.000 -12.877 42.763 11.138 -99.200 -91.000 TYR 52 0.840 -8.404 45.717 15.665 -99.200 -91.000 HIS 55 0.900 -3.040 48.340 19.820 -99.200 -91.000 HIS 56 0.900 -5.346 45.544 28.645 -99.200 -91.000 TYR 61 0.840 -8.271 47.885 24.835 -99.200 -91.000 TYR 62 0.840 -14.677 44.034 23.411 -99.200 -91.000 TYR 66 0.840 -12.567 55.944 20.686 -99.200 -91.000 TRP 67 1.040 -14.975 52.555 12.411 -99.200 -91.000 TRP6 67 1.020 -16.704 52.194 10.845 -99.200 -91.000 TRP 70 1.040 -16.309 64.152 5.787 -99.200 -91.000 TRP6 70 1.020 -14.585 63.752 4.221 -99.200 -91.000 PHE 75 1.000 -21.251 70.761 17.446 -99.200 -91.000 TYR 94 0.840 -10.517 59.147 3.252 -99.200 -91.000 PHE 98 1.000 -16.129 48.429 5.785 -99.200 -91.000 PHE 104 1.000 -20.946 62.832 18.742 -99.200 -91.000 PHE 115 1.000 -27.939 56.018 10.098 -99.200 -91.000 TYR 118 0.840 -19.227 53.709 0.136 -99.200 -91.000 TYR 123 0.840 -15.752 44.823 2.528 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aa1S1 MET 1 HA 0.03 -0.09 0.22 -0.75 4.52 3.92 1aa1S1 MET 1 HB2 0.02 -0.03 0.05 -0.04 2.15 2.14 1aa1S1 MET 1 HB3 0.02 -0.03 0.06 -0.04 2.03 2.04 1aa1S1 MET 1 HG2 0.03 0.06 -0.23 -0.04 2.63 2.45 1aa1S1 MET 1 HG3 0.02 -0.01 -0.00 -0.04 2.56 2.53 1aa1S1 MET 1 HE3 0.01 -0.01 0.00 -0.04 2.10 2.07 1aa1S1 GLN 2 H 0.05 0.07 0.10 -0.55 8.47 8.15 1aa1S1 GLN 2 HA 0.05 0.15 0.79 -0.75 4.36 4.60 1aa1S1 GLN 2 HB2 0.11 -0.03 -0.01 -0.04 2.15 2.18 1aa1S1 GLN 2 HB3 0.09 0.04 0.01 -0.04 2.02 2.12 1aa1S1 GLN 2 HG2 0.05 -0.02 -0.07 -0.04 2.40 2.32 1aa1S1 GLN 2 HG3 0.07 -0.01 -0.01 -0.04 2.39 2.40 1aa1S1 GLN 2 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.93 1aa1S1 GLN 2 HE22 0.05 -0.01 -0.01 -0.04 7.69 7.68 1aa1S1 VAL 3 H 0.05 0.18 0.12 -0.55 8.24 8.04 1aa1S1 VAL 3 HA 0.10 0.12 0.77 -0.75 4.13 4.37 1aa1S1 VAL 3 HB 0.03 -0.03 0.07 -0.04 2.12 2.15 1aa1S1 VAL 3 HG13 0.05 0.04 -0.09 -0.04 0.97 0.93 1aa1S1 VAL 3 HG23 0.03 0.01 -0.09 -0.04 0.95 0.86 1aa1S1 TRP 4 H 0.29 0.11 0.09 -0.55 7.97 7.90 1aa1S1 TRP 4 HA 0.01 0.10 0.46 -0.75 4.62 4.43 1aa1S1 TRP 4 HB2 0.02 -0.04 0.10 -0.04 3.23 3.27 1aa1S1 TRP 4 HB3 0.01 -0.03 0.10 -0.04 3.23 3.26 1aa1S1 TRP 4 HD1 0.02 -0.04 -0.07 -0.04 7.22 7.10 1aa1S1 TRP 4 HE1 0.07 -0.00 -0.02 -0.04 10.20 10.21 1aa1S1 TRP 4 HE3 0.03 -0.04 -0.03 -0.04 7.59 7.50 1aa1S1 TRP 4 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.41 1aa1S1 TRP 4 HZ3 0.04 -0.03 -0.01 -0.04 7.13 7.08 1aa1S1 TRP 4 HH2 0.04 0.02 -0.00 -0.04 7.19 7.21 1aa1S1 PRO 5 HA -0.19 -0.04 0.44 -0.51 4.44 4.15 1aa1S1 PRO 5 HB2 -0.54 0.08 -0.06 -0.04 2.28 1.72 1aa1S1 PRO 5 HB3 -0.27 -0.02 0.08 -0.04 2.02 1.76 1aa1S1 PRO 5 HG2 -0.52 0.05 0.07 -0.04 2.03 1.58 1aa1S1 PRO 5 HG3 -0.28 0.04 0.11 -0.04 2.03 1.86 1aa1S1 PRO 5 HD2 -1.90 0.09 0.18 -0.04 3.68 2.01 1aa1S1 PRO 5 HD3 -0.39 0.15 0.28 -0.04 3.65 3.65 1aa1S1 ILE 6 H -0.12 -0.01 0.18 -0.55 8.25 7.75 1aa1S1 ILE 6 HA -0.06 0.21 0.73 -0.75 4.18 4.30 1aa1S1 ILE 6 HB -0.05 -0.03 0.14 -0.04 1.89 1.91 1aa1S1 ILE 6 HG12 -0.00 -0.03 -0.01 -0.04 1.49 1.41 1aa1S1 ILE 6 HG13 0.00 0.00 0.03 -0.04 1.21 1.20 1aa1S1 ILE 6 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.69 1aa1S1 ILE 6 HD13 0.02 0.03 -0.19 -0.04 0.88 0.71 1aa1S1 LEU 7 H -0.10 -0.00 0.12 -0.55 8.37 7.83 1aa1S1 LEU 7 HA -0.07 0.10 0.67 -0.75 4.35 4.30 1aa1S1 LEU 7 HB2 -0.08 -0.00 0.10 -0.04 1.64 1.62 1aa1S1 LEU 7 HB3 -0.07 0.05 -0.02 -0.04 1.64 1.57 1aa1S1 LEU 7 HG -0.05 -0.06 0.01 -0.04 1.64 1.49 1aa1S1 LEU 7 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 1aa1S1 LEU 7 HD23 -0.04 0.02 -0.01 -0.04 0.89 0.82 1aa1S1 ASN 8 H -0.07 0.12 0.16 -0.55 8.53 8.20 1aa1S1 ASN 8 HA -0.04 -0.01 0.37 -0.75 4.76 4.32 1aa1S1 ASN 8 HB2 -0.08 0.00 -0.28 -0.04 2.88 2.48 1aa1S1 ASN 8 HB3 -0.07 0.10 0.28 -0.04 2.79 3.06 1aa1S1 ASN 8 HD21 -0.07 0.01 0.03 -0.04 7.03 6.95 1aa1S1 ASN 8 HD22 -0.07 -0.07 -0.07 -0.04 7.74 7.50 1aa1S1 LEU 9 H -0.09 0.10 -0.40 -0.55 8.37 7.43 1aa1S1 LEU 9 HA -0.10 0.28 0.79 -0.75 4.35 4.57 1aa1S1 LEU 9 HB2 -0.17 -0.01 -0.35 -0.04 1.64 1.08 1aa1S1 LEU 9 HB3 -0.11 -0.04 0.07 -0.04 1.64 1.52 1aa1S1 LEU 9 HG -0.47 -0.08 -0.27 -0.04 1.64 0.78 1aa1S1 LEU 9 HD13 -0.68 -0.01 -0.02 -0.04 0.93 0.18 1aa1S1 LEU 9 HD23 -0.23 0.05 -0.15 -0.04 0.89 0.52 1aa1S1 LYS 10 H -0.03 0.06 -0.28 -0.55 8.42 7.62 1aa1S1 LYS 10 HA -0.15 0.00 0.43 -0.75 4.32 3.86 1aa1S1 LYS 10 HB2 0.01 0.04 0.01 -0.04 1.87 1.89 1aa1S1 LYS 10 HB3 -0.24 0.07 -0.04 -0.04 1.79 1.53 1aa1S1 LYS 10 HG2 -0.13 -0.11 0.00 -0.04 1.46 1.18 1aa1S1 LYS 10 HG3 -0.12 0.01 -0.01 -0.04 1.46 1.29 1aa1S1 LYS 10 HD2 -0.35 0.03 0.00 -0.04 1.69 1.33 1aa1S1 LYS 10 HD3 -0.24 0.01 0.00 -0.04 1.68 1.42 1aa1S1 LYS 10 HE2 -1.18 -0.01 -0.02 -0.04 2.99 1.75 1aa1S1 LYS 10 HE3 -0.76 0.02 -0.01 -0.04 2.99 2.19 1aa1S1 LYS 11 H -0.24 0.08 0.19 -0.55 8.42 7.89 1aa1S1 LYS 11 HA -0.32 0.30 0.88 -0.75 4.32 4.43 1aa1S1 LYS 11 HB2 -0.03 -0.05 0.05 -0.04 1.87 1.79 1aa1S1 LYS 11 HB3 -0.04 -0.13 0.04 -0.04 1.79 1.61 1aa1S1 LYS 11 HG2 -0.17 0.21 -0.39 -0.04 1.46 1.07 1aa1S1 LYS 11 HG3 -0.43 -0.06 -0.09 -0.04 1.46 0.84 1aa1S1 LYS 11 HD2 -0.65 -0.13 -0.24 -0.04 1.69 0.63 1aa1S1 LYS 11 HD3 -0.18 0.13 -0.04 -0.04 1.68 1.54 1aa1S1 LYS 11 HE2 -0.46 -0.07 -0.09 -0.04 2.99 2.33 1aa1S1 LYS 11 HE3 -0.43 0.04 -0.04 -0.04 2.99 2.51 1aa1S1 TYR 12 H 0.07 0.18 0.07 -0.55 8.29 8.06 1aa1S1 TYR 12 HA 0.00 0.22 0.86 -0.75 4.56 4.89 1aa1S1 TYR 12 HB2 0.06 -0.03 0.12 -0.04 3.06 3.17 1aa1S1 TYR 12 HB3 0.01 0.00 0.10 -0.04 2.98 3.05 1aa1S1 TYR 12 HD2 0.04 0.04 -0.04 -0.04 7.15 7.16 1aa1S1 TYR 12 HE2 -0.37 0.08 -0.10 -0.04 6.85 6.42 1aa1S1 GLU 13 H 0.04 0.09 -0.12 -0.55 8.60 8.06 1aa1S1 GLU 13 HA 0.06 0.01 0.30 -0.75 4.29 3.90 1aa1S1 GLU 13 HB2 -0.02 0.24 -0.10 -0.04 2.09 2.16 1aa1S1 GLU 13 HB3 -0.01 -0.20 0.25 -0.04 1.99 1.99 1aa1S1 GLU 13 HG2 -0.05 -0.01 -0.13 -0.04 2.34 2.12 1aa1S1 GLU 13 HG3 -0.09 0.05 -0.05 -0.04 2.34 2.21 1aa1S1 THR 14 H 0.03 0.15 0.20 -0.55 8.28 8.11 1aa1S1 THR 14 HA 0.06 -0.13 0.36 -0.75 4.39 3.93 1aa1S1 THR 14 HB 0.08 0.23 0.25 -0.04 4.32 4.84 1aa1S1 THR 14 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 1aa1S1 LEU 15 H 0.08 0.08 0.17 -0.55 8.37 8.14 1aa1S1 LEU 15 HA 0.06 -0.03 0.34 -0.75 4.35 3.97 1aa1S1 LEU 15 HB2 0.10 0.26 0.38 -0.04 1.64 2.34 1aa1S1 LEU 15 HB3 0.02 0.01 0.20 -0.04 1.64 1.82 1aa1S1 LEU 15 HG -0.03 -0.04 -0.32 -0.04 1.64 1.21 1aa1S1 LEU 15 HD13 -0.35 0.00 -0.01 -0.04 0.93 0.52 1aa1S1 LEU 15 HD23 -0.06 -0.01 0.02 -0.04 0.89 0.80 1aa1S1 SER 16 H 0.18 0.56 -0.17 -0.55 8.46 8.49 1aa1S1 SER 16 HA 0.15 0.17 0.29 -0.75 4.49 4.35 1aa1S1 SER 16 HB2 0.21 0.03 0.13 -0.04 3.95 4.28 1aa1S1 SER 16 HB3 0.24 0.09 -0.06 -0.04 3.93 4.17 1aa1S1 TYR 17 H 0.30 -0.06 -0.34 -0.55 8.29 7.64 1aa1S1 TYR 17 HA 0.12 0.23 0.72 -0.75 4.56 4.88 1aa1S1 TYR 17 HB2 0.02 -0.09 -0.00 -0.04 3.06 2.94 1aa1S1 TYR 17 HB3 0.03 0.02 0.08 -0.04 2.98 3.07 1aa1S1 TYR 17 HD2 0.02 -0.05 -0.05 -0.04 7.15 7.02 1aa1S1 TYR 17 HE2 -0.00 -0.03 -0.04 -0.04 6.85 6.73 1aa1S1 LEU 18 H 0.13 0.31 -0.32 -0.55 8.37 7.94 1aa1S1 LEU 18 HA 0.09 0.11 0.72 -0.75 4.35 4.51 1aa1S1 LEU 18 HB2 0.06 0.16 0.03 -0.04 1.64 1.85 1aa1S1 LEU 18 HB3 0.04 0.02 0.08 -0.04 1.64 1.74 1aa1S1 LEU 18 HG 0.07 -0.18 -0.09 -0.04 1.64 1.40 1aa1S1 LEU 18 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1aa1S1 LEU 18 HD23 0.04 0.01 -0.05 -0.04 0.89 0.84 1aa1S1 PRO 19 HA 0.05 0.10 0.39 -0.51 4.44 4.47 1aa1S1 PRO 19 HB2 0.03 0.01 -0.01 -0.04 2.28 2.27 1aa1S1 PRO 19 HB3 0.04 0.01 0.09 -0.04 2.02 2.12 1aa1S1 PRO 19 HG2 0.03 -0.02 0.07 -0.04 2.03 2.07 1aa1S1 PRO 19 HG3 0.05 0.06 0.07 -0.04 2.03 2.16 1aa1S1 PRO 19 HD2 0.04 0.04 0.16 -0.04 3.68 3.87 1aa1S1 PRO 19 HD3 0.06 0.12 0.21 -0.04 3.65 3.99 1aa1S1 PRO 20 HA 0.06 0.05 0.39 -0.51 4.44 4.43 1aa1S1 PRO 20 HB2 0.04 -0.05 0.01 -0.04 2.28 2.23 1aa1S1 PRO 20 HB3 0.05 0.04 0.06 -0.04 2.02 2.13 1aa1S1 PRO 20 HG2 0.03 -0.01 0.07 -0.04 2.03 2.07 1aa1S1 PRO 20 HG3 0.05 0.10 0.08 -0.04 2.03 2.21 1aa1S1 PRO 20 HD2 0.04 0.02 0.17 -0.04 3.68 3.87 1aa1S1 PRO 20 HD3 0.05 0.17 0.19 -0.04 3.65 4.02 1aa1S1 LEU 21 H 0.07 0.14 0.14 -0.55 8.37 8.17 1aa1S1 LEU 21 HA 0.03 0.04 0.55 -0.75 4.35 4.22 1aa1S1 LEU 21 HB2 0.09 0.04 0.10 -0.04 1.64 1.83 1aa1S1 LEU 21 HB3 0.04 -0.09 -0.03 -0.04 1.64 1.52 1aa1S1 LEU 21 HG 0.06 0.10 0.05 -0.04 1.64 1.82 1aa1S1 LEU 21 HD13 -0.02 -0.00 -0.05 -0.04 0.93 0.82 1aa1S1 LEU 21 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 1aa1S1 THR 22 H 0.03 0.05 0.20 -0.55 8.28 8.01 1aa1S1 THR 22 HA 0.04 0.24 0.65 -0.75 4.39 4.56 1aa1S1 THR 22 HB 0.02 -0.02 0.17 -0.04 4.32 4.46 1aa1S1 THR 22 HG23 0.02 0.07 0.06 -0.04 1.22 1.32 1aa1S1 THR 23 H 0.03 0.23 0.15 -0.55 8.28 8.14 1aa1S1 THR 23 HA 0.04 0.14 0.34 -0.75 4.39 4.16 1aa1S1 THR 23 HB 0.03 0.02 0.03 -0.04 4.32 4.35 1aa1S1 THR 23 HG23 0.03 0.04 0.06 -0.04 1.22 1.31 1aa1S1 ASP 24 H 0.02 0.07 -0.27 -0.55 8.40 7.68 1aa1S1 ASP 24 HA 0.02 0.11 0.41 -0.75 4.63 4.42 1aa1S1 ASP 24 HB2 0.01 -0.02 0.08 -0.04 2.71 2.74 1aa1S1 ASP 24 HB3 0.01 0.07 0.01 -0.04 2.70 2.75 1aa1S1 GLN 25 H 0.02 0.09 -0.06 -0.55 8.47 7.97 1aa1S1 GLN 25 HA -0.00 0.08 0.48 -0.75 4.36 4.16 1aa1S1 GLN 25 HB2 -0.02 0.08 0.09 -0.04 2.15 2.26 1aa1S1 GLN 25 HB3 -0.01 0.04 0.12 -0.04 2.02 2.12 1aa1S1 GLN 25 HG2 0.01 -0.13 0.20 -0.04 2.40 2.44 1aa1S1 GLN 25 HG3 0.01 0.07 0.17 -0.04 2.39 2.60 1aa1S1 GLN 25 HE21 0.00 0.08 0.03 -0.04 6.97 7.04 1aa1S1 GLN 25 HE22 -0.00 -0.04 0.05 -0.04 7.69 7.66 1aa1S1 LEU 26 H 0.04 0.49 -0.42 -0.55 8.37 7.93 1aa1S1 LEU 26 HA 0.08 0.06 0.35 -0.75 4.35 4.09 1aa1S1 LEU 26 HB2 0.08 0.20 -0.10 -0.04 1.64 1.78 1aa1S1 LEU 26 HB3 0.07 0.08 0.07 -0.04 1.64 1.82 1aa1S1 LEU 26 HG 0.15 -0.08 -0.06 -0.04 1.64 1.61 1aa1S1 LEU 26 HD13 0.28 -0.01 0.03 -0.04 0.93 1.19 1aa1S1 LEU 26 HD23 0.09 0.02 -0.06 -0.04 0.89 0.90 1aa1S1 ALA 27 H 0.05 0.48 -0.14 -0.55 8.40 8.23 1aa1S1 ALA 27 HA 0.07 -0.01 0.43 -0.75 4.34 4.08 1aa1S1 ALA 27 HB3 0.04 0.03 0.13 -0.04 1.41 1.57 1aa1S1 ARG 28 H 0.02 0.40 -0.26 -0.55 8.46 8.06 1aa1S1 ARG 28 HA 0.03 0.02 0.43 -0.75 4.34 4.07 1aa1S1 ARG 28 HB2 -0.02 0.15 0.12 -0.04 1.90 2.12 1aa1S1 ARG 28 HB3 -0.01 -0.02 0.03 -0.04 1.80 1.76 1aa1S1 ARG 28 HG2 0.01 0.02 0.05 -0.04 1.67 1.70 1aa1S1 ARG 28 HG3 -0.00 -0.07 -0.04 -0.04 1.67 1.52 1aa1S1 ARG 28 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 1aa1S1 ARG 28 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1aa1S1 GLN 29 H -0.00 0.47 -0.18 -0.55 8.47 8.21 1aa1S1 GLN 29 HA -0.02 0.05 0.51 -0.75 4.36 4.14 1aa1S1 GLN 29 HB2 -0.10 0.13 0.14 -0.04 2.15 2.28 1aa1S1 GLN 29 HB3 -0.43 -0.04 0.01 -0.04 2.02 1.52 1aa1S1 GLN 29 HG2 -0.17 0.25 0.10 -0.04 2.40 2.54 1aa1S1 GLN 29 HG3 -0.55 0.01 0.01 -0.04 2.39 1.82 1aa1S1 GLN 29 HE21 -0.28 -0.01 -0.00 -0.04 6.97 6.64 1aa1S1 GLN 29 HE22 -0.31 -0.01 0.03 -0.04 7.69 7.35 1aa1S1 VAL 30 H 0.13 0.42 -0.20 -0.55 8.24 8.04 1aa1S1 VAL 30 HA 0.22 0.03 0.42 -0.75 4.13 4.05 1aa1S1 VAL 30 HB 0.11 0.10 0.19 -0.04 2.12 2.48 1aa1S1 VAL 30 HG13 0.10 -0.02 -0.01 -0.04 0.97 0.99 1aa1S1 VAL 30 HG23 0.19 0.06 0.03 -0.04 0.95 1.19 1aa1S1 ASP 31 H 0.08 0.47 -0.22 -0.55 8.40 8.19 1aa1S1 ASP 31 HA 0.04 -0.02 0.39 -0.75 4.63 4.30 1aa1S1 ASP 31 HB2 0.05 0.12 0.21 -0.04 2.71 3.05 1aa1S1 ASP 31 HB3 0.04 0.05 -0.02 -0.04 2.70 2.73 1aa1S1 TYR 32 H 0.18 0.36 -0.41 -0.55 8.29 7.87 1aa1S1 TYR 32 HA -0.07 0.01 0.40 -0.75 4.56 4.15 1aa1S1 TYR 32 HB2 -0.01 0.01 0.12 -0.04 3.06 3.13 1aa1S1 TYR 32 HB3 0.04 0.26 0.17 -0.04 2.98 3.41 1aa1S1 TYR 32 HD2 0.08 0.01 -0.04 -0.04 7.15 7.16 1aa1S1 TYR 32 HE2 0.22 -0.01 -0.05 -0.04 6.85 6.98 1aa1S1 LEU 33 H 0.17 0.35 -0.23 -0.55 8.37 8.10 1aa1S1 LEU 33 HA 0.00 0.00 0.34 -0.75 4.35 3.94 1aa1S1 LEU 33 HB2 0.17 0.16 0.16 -0.04 1.64 2.09 1aa1S1 LEU 33 HB3 0.19 0.08 -0.14 -0.04 1.64 1.73 1aa1S1 LEU 33 HG 0.47 -0.08 -0.14 -0.04 1.64 1.85 1aa1S1 LEU 33 HD13 0.45 0.02 -0.08 -0.04 0.93 1.28 1aa1S1 LEU 33 HD23 0.20 -0.02 -0.19 -0.04 0.89 0.84 1aa1S1 LEU 34 H 0.01 0.47 -0.06 -0.55 8.37 8.25 1aa1S1 LEU 34 HA -0.03 0.09 0.38 -0.75 4.35 4.04 1aa1S1 LEU 34 HB2 -0.01 0.05 0.12 -0.04 1.64 1.76 1aa1S1 LEU 34 HB3 -0.01 0.02 0.01 -0.04 1.64 1.62 1aa1S1 LEU 34 HG 0.05 0.24 0.03 -0.04 1.64 1.92 1aa1S1 LEU 34 HD13 0.04 -0.04 -0.35 -0.04 0.93 0.54 1aa1S1 LEU 34 HD23 0.05 0.03 -0.06 -0.04 0.89 0.87 1aa1S1 ASN 35 H -0.13 0.66 -0.15 -0.55 8.53 8.37 1aa1S1 ASN 35 HA -0.12 -0.00 0.37 -0.75 4.76 4.25 1aa1S1 ASN 35 HB2 -0.16 0.10 0.12 -0.04 2.88 2.90 1aa1S1 ASN 35 HB3 -0.12 -0.07 0.07 -0.04 2.79 2.63 1aa1S1 ASN 35 HD21 -0.00 -0.10 -0.03 -0.04 7.03 6.86 1aa1S1 ASN 35 HD22 -0.00 -0.03 -0.06 -0.04 7.74 7.60 1aa1S1 ASN 36 H -0.57 0.41 -0.45 -0.55 8.53 7.36 1aa1S1 ASN 36 HA -0.52 0.10 0.73 -0.75 4.76 4.32 1aa1S1 ASN 36 HB2 -2.14 0.11 0.13 -0.04 2.88 0.94 1aa1S1 ASN 36 HB3 -2.16 -0.11 0.11 -0.04 2.79 0.59 1aa1S1 ASN 36 HD21 -0.98 -0.12 -0.02 -0.04 7.03 5.87 1aa1S1 ASN 36 HD22 -1.54 0.58 0.07 -0.04 7.74 6.81 1aa1S1 LYS 37 H -0.28 0.52 -0.29 -0.55 8.42 7.83 1aa1S1 LYS 37 HA -0.05 0.07 0.35 -0.75 4.32 3.93 1aa1S1 LYS 37 HB2 -0.05 0.16 0.21 -0.04 1.87 2.14 1aa1S1 LYS 37 HB3 0.01 -0.12 0.22 -0.04 1.79 1.86 1aa1S1 LYS 37 HG2 -0.13 0.07 -0.40 -0.04 1.46 0.95 1aa1S1 LYS 37 HG3 -0.04 -0.07 -0.07 -0.04 1.46 1.23 1aa1S1 LYS 37 HD2 -0.01 -0.09 0.03 -0.04 1.69 1.57 1aa1S1 LYS 37 HD3 -0.04 0.12 0.07 -0.04 1.68 1.79 1aa1S1 LYS 37 HE2 -0.04 -0.05 -0.00 -0.04 2.99 2.85 1aa1S1 LYS 37 HE3 -0.03 -0.07 0.02 -0.04 2.99 2.87 1aa1S1 TRP 38 H -0.14 0.54 -0.09 -0.55 7.97 7.74 1aa1S1 TRP 38 HA 0.03 0.12 0.83 -0.75 4.62 4.85 1aa1S1 TRP 38 HB2 -0.04 -0.05 -0.05 -0.04 3.23 3.05 1aa1S1 TRP 38 HB3 -0.00 -0.09 -0.16 -0.04 3.23 2.94 1aa1S1 TRP 38 HD1 0.00 0.00 -0.16 -0.04 7.22 7.03 1aa1S1 TRP 38 HE1 -0.03 -0.03 -0.03 -0.04 10.20 10.07 1aa1S1 TRP 38 HE3 -0.10 -0.08 -0.12 -0.04 7.59 7.24 1aa1S1 TRP 38 HZ2 -0.05 -0.01 -0.03 -0.04 7.44 7.31 1aa1S1 TRP 38 HZ3 -0.12 -0.03 -0.13 -0.04 7.13 6.81 1aa1S1 TRP 38 HH2 -0.02 -0.01 -0.05 -0.04 7.19 7.07 1aa1S1 VAL 39 H 0.26 0.57 0.33 -0.55 8.24 8.85 1aa1S1 VAL 39 HA 0.10 0.25 0.74 -0.75 4.13 4.45 1aa1S1 VAL 39 HB 0.09 -0.10 0.12 -0.04 2.12 2.19 1aa1S1 VAL 39 HG13 -0.43 0.05 -0.32 -0.04 0.97 0.23 1aa1S1 VAL 39 HG23 0.19 0.01 -0.01 -0.04 0.95 1.09 1aa1S1 PRO 40 HA 0.06 0.33 0.85 -0.51 4.44 5.17 1aa1S1 PRO 40 HB2 0.07 -0.01 0.03 -0.04 2.28 2.32 1aa1S1 PRO 40 HB3 0.10 0.02 0.09 -0.04 2.02 2.19 1aa1S1 PRO 40 HG2 0.05 -0.03 0.16 -0.04 2.03 2.17 1aa1S1 PRO 40 HG3 0.07 0.00 0.07 -0.04 2.03 2.14 1aa1S1 PRO 40 HD2 0.05 0.15 0.29 -0.04 3.68 4.12 1aa1S1 PRO 40 HD3 0.10 0.34 0.16 -0.04 3.65 4.20 1aa1S1 CYS 41 H 0.02 0.59 0.38 -0.55 8.50 8.94 1aa1S1 CYS 41 HA 0.10 0.11 0.64 -0.75 4.58 4.68 1aa1S1 CYS 41 HB2 0.22 -0.01 -0.26 -0.04 2.97 2.87 1aa1S1 CYS 41 HB3 0.16 -0.04 -0.15 -0.04 2.97 2.91 1aa1S1 LEU 42 H 0.21 0.28 0.16 -0.55 8.37 8.47 1aa1S1 LEU 42 HA 0.08 0.31 1.17 -0.75 4.35 5.16 1aa1S1 LEU 42 HB2 0.32 0.02 0.12 -0.04 1.64 2.06 1aa1S1 LEU 42 HB3 0.14 0.05 0.01 -0.04 1.64 1.79 1aa1S1 LEU 42 HG 0.01 0.06 -0.05 -0.04 1.64 1.61 1aa1S1 LEU 42 HD13 0.10 -0.03 -0.21 -0.04 0.93 0.76 1aa1S1 LEU 42 HD23 -0.14 0.00 -0.19 -0.04 0.89 0.52 1aa1S1 GLU 43 H 0.18 0.58 0.36 -0.55 8.60 9.18 1aa1S1 GLU 43 HA 0.28 0.25 0.90 -0.75 4.29 4.96 1aa1S1 GLU 43 HB2 0.20 -0.02 -0.03 -0.04 2.09 2.20 1aa1S1 GLU 43 HB3 0.39 -0.01 -0.17 -0.04 1.99 2.16 1aa1S1 GLU 43 HG2 0.16 0.03 -0.30 -0.04 2.34 2.19 1aa1S1 GLU 43 HG3 0.09 -0.04 -0.38 -0.04 2.34 1.97 1aa1S1 PHE 44 H -0.06 0.68 0.33 -0.55 8.34 8.73 1aa1S1 PHE 44 HA 0.05 0.43 1.07 -0.75 4.62 5.41 1aa1S1 PHE 44 HB2 -0.16 0.05 0.01 -0.04 3.15 3.01 1aa1S1 PHE 44 HB3 -0.04 -0.04 -0.18 -0.04 3.06 2.77 1aa1S1 PHE 44 HD2 -0.14 -0.05 -0.23 -0.04 7.28 6.82 1aa1S1 PHE 44 HE2 -0.27 0.03 -0.22 -0.04 7.38 6.88 1aa1S1 PHE 44 HZ -0.06 -0.01 -0.08 -0.04 7.32 7.13 1aa1S1 GLU 45 H -0.31 0.59 0.30 -0.55 8.60 8.64 1aa1S1 GLU 45 HA -0.46 0.03 0.76 -0.75 4.29 3.87 1aa1S1 GLU 45 HB2 -1.77 0.04 -0.14 -0.04 2.09 0.19 1aa1S1 GLU 45 HB3 -1.85 0.06 -0.02 -0.04 1.99 0.14 1aa1S1 GLU 45 HG2 -0.66 0.41 -0.32 -0.04 2.34 1.73 1aa1S1 GLU 45 HG3 -0.40 -0.12 -0.49 -0.04 2.34 1.29 1aa1S1 THR 46 H -0.18 0.05 0.15 -0.55 8.28 7.75 1aa1S1 THR 46 HA -0.11 0.31 0.94 -0.75 4.39 4.77 1aa1S1 THR 46 HB -0.00 0.07 -0.01 -0.04 4.32 4.34 1aa1S1 THR 46 HG23 0.11 0.01 -0.20 -0.04 1.22 1.10 1aa1S1 ASP 47 H -0.17 -0.08 0.11 -0.55 8.40 7.71 1aa1S1 ASP 47 HA -0.20 0.29 0.77 -0.75 4.63 4.72 1aa1S1 ASP 47 HB2 -0.19 -0.07 0.13 -0.04 2.71 2.54 1aa1S1 ASP 47 HB3 -0.66 0.04 -0.07 -0.04 2.70 1.96 1aa1S1 HIS 48 H -0.18 0.07 -0.06 -0.55 8.41 7.70 1aa1S1 HIS 48 HA -0.35 0.20 0.88 -0.75 4.63 4.61 1aa1S1 HIS 48 HB2 -0.01 -0.04 0.16 -0.04 3.26 3.33 1aa1S1 HIS 48 HB3 -0.33 0.17 0.06 -0.04 3.20 3.05 1aa1S1 HIS 48 HD2 -0.48 0.06 0.00 -0.04 6.97 6.50 1aa1S1 HIS 48 HE1 -0.06 -0.01 -0.05 -0.04 7.75 7.58 1aa1S1 GLY 49 H -0.09 0.22 -0.08 -0.55 8.43 7.94 1aa1S1 GLY 49 HA2 -0.21 0.06 0.31 -0.51 4.01 3.66 1aa1S1 GLY 49 HA3 -0.44 0.05 0.24 -0.51 4.01 3.35 1aa1S1 PHE 50 H -0.62 0.05 -0.37 -0.55 8.34 6.84 1aa1S1 PHE 50 HA 0.11 0.21 0.86 -0.75 4.62 5.05 1aa1S1 PHE 50 HB2 0.01 0.01 0.06 -0.04 3.15 3.19 1aa1S1 PHE 50 HB3 -0.05 0.04 -0.12 -0.04 3.06 2.89 1aa1S1 PHE 50 HD2 0.06 0.17 -0.20 -0.04 7.28 7.27 1aa1S1 PHE 50 HE2 0.08 0.00 -0.04 -0.04 7.38 7.38 1aa1S1 PHE 50 HZ 0.05 -0.00 -0.01 -0.04 7.32 7.32 1aa1S1 VAL 51 H 0.19 0.08 0.10 -0.55 8.24 8.06 1aa1S1 VAL 51 HA 0.10 0.17 0.46 -0.75 4.13 4.11 1aa1S1 VAL 51 HB 0.01 -0.06 0.09 -0.04 2.12 2.12 1aa1S1 VAL 51 HG13 -0.09 0.01 -0.11 -0.04 0.97 0.74 1aa1S1 VAL 51 HG23 -0.09 -0.00 -0.11 -0.04 0.95 0.71 1aa1S1 TYR 52 H -0.12 0.63 0.32 -0.55 8.29 8.57 1aa1S1 TYR 52 HA 0.13 0.15 0.56 -0.75 4.56 4.65 1aa1S1 TYR 52 HB2 0.03 -0.08 0.09 -0.04 3.06 3.06 1aa1S1 TYR 52 HB3 0.07 0.15 -0.16 -0.04 2.98 3.00 1aa1S1 TYR 52 HD2 -0.15 0.17 -0.17 -0.04 7.15 6.96 1aa1S1 TYR 52 HE2 -0.21 0.01 -0.07 -0.04 6.85 6.55 1aa1S1 ARG 53 H 0.21 0.25 0.06 -0.55 8.46 8.43 1aa1S1 ARG 53 HA -0.02 -0.01 0.99 -0.75 4.34 4.55 1aa1S1 ARG 53 HB2 0.10 -0.04 0.05 -0.04 1.90 1.97 1aa1S1 ARG 53 HB3 0.04 0.04 0.13 -0.04 1.80 1.98 1aa1S1 ARG 53 HG2 0.08 0.29 0.17 -0.04 1.67 2.16 1aa1S1 ARG 53 HG3 0.06 -0.03 0.08 -0.04 1.67 1.75 1aa1S1 ARG 53 HD2 0.07 -0.07 -0.01 -0.04 3.22 3.17 1aa1S1 ARG 53 HD3 -0.01 -0.05 0.07 -0.04 3.22 3.19 1aa1S1 GLU 54 H -0.08 -0.00 0.10 -0.55 8.60 8.08 1aa1S1 GLU 54 HA -0.02 0.31 1.09 -0.75 4.29 4.93 1aa1S1 GLU 54 HB2 0.12 0.02 -0.02 -0.04 2.09 2.16 1aa1S1 GLU 54 HB3 -0.31 -0.08 0.12 -0.04 1.99 1.68 1aa1S1 GLU 54 HG2 -0.52 0.02 -0.25 -0.04 2.34 1.54 1aa1S1 GLU 54 HG3 -0.10 0.04 0.03 -0.04 2.34 2.27 1aa1S1 HIS 55 H -0.05 -0.02 0.14 -0.55 8.41 7.93 1aa1S1 HIS 55 HA 0.04 0.22 0.59 -0.75 4.63 4.72 1aa1S1 HIS 55 HB2 0.15 -0.01 0.06 -0.04 3.26 3.42 1aa1S1 HIS 55 HB3 0.03 0.04 0.11 -0.04 3.20 3.34 1aa1S1 HIS 55 HD2 0.06 0.06 -0.03 -0.04 6.97 7.01 1aa1S1 HIS 55 HE1 0.14 0.01 0.01 -0.04 7.75 7.87 1aa1S1 HIS 56 H 0.05 0.19 -0.13 -0.55 8.41 7.96 1aa1S1 HIS 56 HA -0.20 0.13 0.46 -0.75 4.63 4.27 1aa1S1 HIS 56 HB2 -0.84 0.05 -0.40 -0.04 3.26 2.03 1aa1S1 HIS 56 HB3 -1.48 0.00 -0.15 -0.04 3.20 1.53 1aa1S1 HIS 56 HD2 -0.16 0.14 0.13 -0.04 6.97 7.04 1aa1S1 HIS 56 HE1 -0.10 0.04 0.04 -0.04 7.75 7.68 1aa1S1 ASN 57 H -0.84 0.08 0.11 -0.55 8.53 7.33 1aa1S1 ASN 57 HA -0.10 0.27 0.85 -0.75 4.76 5.03 1aa1S1 ASN 57 HB2 -0.21 -0.02 -0.02 -0.04 2.88 2.58 1aa1S1 ASN 57 HB3 -0.11 0.02 0.12 -0.04 2.79 2.78 1aa1S1 ASN 57 HD21 -0.07 0.10 -0.28 -0.04 7.03 6.74 1aa1S1 ASN 57 HD22 -0.18 -0.09 -0.30 -0.04 7.74 7.13 1aa1S1 SER 58 H -0.27 -0.04 0.06 -0.55 8.46 7.66 1aa1S1 SER 58 HA -0.08 0.13 0.53 -0.75 4.49 4.31 1aa1S1 SER 58 HB2 0.05 0.09 0.10 -0.04 3.95 4.16 1aa1S1 SER 58 HB3 0.05 -0.04 0.11 -0.04 3.93 4.01 1aa1S1 PRO 59 HA -0.05 0.03 0.43 -0.51 4.44 4.34 1aa1S1 PRO 59 HB2 0.01 0.02 0.08 -0.04 2.28 2.34 1aa1S1 PRO 59 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1aa1S1 PRO 59 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 1aa1S1 PRO 59 HG3 -0.01 0.06 0.11 -0.04 2.03 2.15 1aa1S1 PRO 59 HD2 0.01 0.08 0.20 -0.04 3.68 3.92 1aa1S1 PRO 59 HD3 -0.02 0.13 0.24 -0.04 3.65 3.95 1aa1S1 GLY 60 H -0.06 0.13 0.14 -0.55 8.43 8.10 1aa1S1 GLY 60 HA2 0.10 -0.01 0.31 -0.51 4.01 3.91 1aa1S1 GLY 60 HA3 0.03 0.09 0.38 -0.51 4.01 4.00 1aa1S1 TYR 61 H -0.14 0.48 -0.39 -0.55 8.29 7.69 1aa1S1 TYR 61 HA -0.08 0.15 0.90 -0.75 4.56 4.77 1aa1S1 TYR 61 HB2 0.00 0.01 -0.12 -0.04 3.06 2.91 1aa1S1 TYR 61 HB3 -0.07 0.03 -0.10 -0.04 2.98 2.81 1aa1S1 TYR 61 HD2 -0.05 0.08 -0.31 -0.04 7.15 6.84 1aa1S1 TYR 61 HE2 0.01 -0.11 -0.09 -0.04 6.85 6.62 1aa1S1 TYR 62 H -0.57 0.31 0.18 -0.55 8.29 7.66 1aa1S1 TYR 62 HA -0.12 0.16 0.76 -0.75 4.56 4.61 1aa1S1 TYR 62 HB2 -0.21 -0.06 -0.05 -0.04 3.06 2.70 1aa1S1 TYR 62 HB3 -0.15 0.10 0.07 -0.04 2.98 2.97 1aa1S1 TYR 62 HD2 -0.07 0.03 -0.21 -0.04 7.15 6.86 1aa1S1 TYR 62 HE2 -0.01 -0.03 -0.10 -0.04 6.85 6.67 1aa1S1 ASP 63 H -0.24 0.74 0.46 -0.55 8.40 8.82 1aa1S1 ASP 63 HA -0.25 0.11 0.88 -0.75 4.63 4.62 1aa1S1 ASP 63 HB2 -1.16 0.02 -0.03 -0.04 2.71 1.49 1aa1S1 ASP 63 HB3 -0.65 0.03 0.10 -0.04 2.70 2.14 1aa1S1 GLY 64 H -0.07 0.13 0.16 -0.55 8.43 8.10 1aa1S1 GLY 64 HA2 0.25 0.09 0.28 -0.51 4.01 4.12 1aa1S1 GLY 64 HA3 0.13 0.21 0.50 -0.51 4.01 4.33 1aa1S1 ARG 65 H -0.10 0.01 -0.28 -0.55 8.46 7.53 1aa1S1 ARG 65 HA -0.16 0.15 0.51 -0.75 4.34 4.09 1aa1S1 ARG 65 HB2 -0.34 -0.04 0.03 -0.04 1.90 1.51 1aa1S1 ARG 65 HB3 -0.32 0.01 -0.07 -0.04 1.80 1.38 1aa1S1 ARG 65 HG2 -0.19 0.02 -0.10 -0.04 1.67 1.36 1aa1S1 ARG 65 HG3 -0.14 -0.01 -0.25 -0.04 1.67 1.22 1aa1S1 ARG 65 HD2 -0.19 -0.01 -0.04 -0.04 3.22 2.94 1aa1S1 ARG 65 HD3 -0.09 -0.01 -0.07 -0.04 3.22 3.01 1aa1S1 TYR 66 H -0.01 -0.06 -0.01 -0.55 8.29 7.67 1aa1S1 TYR 66 HA -0.00 0.09 0.56 -0.75 4.56 4.45 1aa1S1 TYR 66 HB2 0.05 -0.11 0.12 -0.04 3.06 3.08 1aa1S1 TYR 66 HB3 0.06 0.17 -0.02 -0.04 2.98 3.14 1aa1S1 TYR 66 HD2 0.00 -0.00 0.03 -0.04 7.15 7.14 1aa1S1 TYR 66 HE2 -0.00 0.00 -0.00 -0.04 6.85 6.81 1aa1S1 TRP 67 H 0.26 0.10 0.07 -0.55 7.97 7.85 1aa1S1 TRP 67 HA -0.02 0.15 0.70 -0.75 4.62 4.69 1aa1S1 TRP 67 HB2 -0.01 -0.04 -0.10 -0.04 3.23 3.04 1aa1S1 TRP 67 HB3 -0.09 0.05 -0.07 -0.04 3.23 3.08 1aa1S1 TRP 67 HD1 0.02 0.11 -0.66 -0.04 7.22 6.65 1aa1S1 TRP 67 HE1 0.00 0.18 -0.17 -0.04 10.20 10.16 1aa1S1 TRP 67 HE3 0.03 -0.03 -0.43 -0.04 7.59 7.11 1aa1S1 TRP 67 HZ2 -0.04 0.35 0.03 -0.04 7.44 7.74 1aa1S1 TRP 67 HZ3 0.04 -0.07 -0.39 -0.04 7.13 6.67 1aa1S1 TRP 67 HH2 -0.06 -0.00 -0.08 -0.04 7.19 7.00 1aa1S1 THR 68 H -0.20 0.60 0.27 -0.55 8.28 8.40 1aa1S1 THR 68 HA -0.05 0.15 1.03 -0.75 4.39 4.76 1aa1S1 THR 68 HB -0.16 -0.00 0.05 -0.04 4.32 4.17 1aa1S1 THR 68 HG23 -0.60 0.03 0.10 -0.04 1.22 0.71 1aa1S1 MET 69 H 0.02 0.12 0.13 -0.55 8.47 8.19 1aa1S1 MET 69 HA 0.19 0.15 0.63 -0.75 4.52 4.74 1aa1S1 MET 69 HB2 0.08 -0.05 0.08 -0.04 2.15 2.23 1aa1S1 MET 69 HB3 0.07 -0.01 0.08 -0.04 2.03 2.13 1aa1S1 MET 69 HG2 0.11 0.16 -0.54 -0.04 2.63 2.32 1aa1S1 MET 69 HG3 0.15 -0.03 -0.11 -0.04 2.56 2.53 1aa1S1 MET 69 HE3 0.08 -0.02 -0.04 -0.04 2.10 2.08 1aa1S1 TRP 70 H 0.43 0.78 0.22 -0.55 7.97 8.85 1aa1S1 TRP 70 HA 0.29 0.06 0.64 -0.75 4.62 4.86 1aa1S1 TRP 70 HB2 0.26 0.01 -0.09 -0.04 3.23 3.37 1aa1S1 TRP 70 HB3 0.15 -0.07 0.08 -0.04 3.23 3.35 1aa1S1 TRP 70 HD1 0.05 -0.05 -0.09 -0.04 7.22 7.08 1aa1S1 TRP 70 HE1 0.01 -0.04 -0.05 -0.04 10.20 10.08 1aa1S1 TRP 70 HE3 -0.44 0.02 -0.05 -0.04 7.59 7.07 1aa1S1 TRP 70 HZ2 -0.02 -0.03 -0.15 -0.04 7.44 7.20 1aa1S1 TRP 70 HZ3 0.07 0.03 -0.04 -0.04 7.13 7.14 1aa1S1 TRP 70 HH2 -0.05 0.04 -0.09 -0.04 7.19 7.05 1aa1S1 LYS 71 H -0.31 0.17 0.07 -0.55 8.42 7.79 1aa1S1 LYS 71 HA -0.22 0.00 0.31 -0.75 4.32 3.66 1aa1S1 LYS 71 HB2 -0.16 0.18 -0.08 -0.04 1.87 1.78 1aa1S1 LYS 71 HB3 -0.13 -0.03 0.16 -0.04 1.79 1.75 1aa1S1 LYS 71 HG2 -0.47 0.01 0.01 -0.04 1.46 0.98 1aa1S1 LYS 71 HG3 -1.38 -0.06 -0.14 -0.04 1.46 -0.16 1aa1S1 LYS 71 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.56 1aa1S1 LYS 71 HD3 -0.10 0.00 -0.01 -0.04 1.68 1.52 1aa1S1 LYS 71 HE2 -0.22 0.00 -0.02 -0.04 2.99 2.71 1aa1S1 LYS 71 HE3 -0.38 0.00 -0.05 -0.04 2.99 2.52 1aa1S1 LEU 72 H 0.00 0.18 0.23 -0.55 8.37 8.24 1aa1S1 LEU 72 HA 0.04 0.17 0.80 -0.75 4.35 4.61 1aa1S1 LEU 72 HB2 0.05 -0.06 0.02 -0.04 1.64 1.60 1aa1S1 LEU 72 HB3 0.10 0.11 0.09 -0.04 1.64 1.89 1aa1S1 LEU 72 HG 0.01 -0.05 -0.30 -0.04 1.64 1.25 1aa1S1 LEU 72 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.92 1aa1S1 LEU 72 HD23 0.04 0.02 0.06 -0.04 0.89 0.97 1aa1S1 PRO 73 HA -0.04 0.11 0.55 -0.51 4.44 4.55 1aa1S1 PRO 73 HB2 -1.23 -0.05 0.01 -0.04 2.28 0.97 1aa1S1 PRO 73 HB3 -0.31 0.04 -0.07 -0.04 2.02 1.65 1aa1S1 PRO 73 HG2 -0.26 0.02 0.03 -0.04 2.03 1.78 1aa1S1 PRO 73 HG3 -0.02 0.04 -0.01 -0.04 2.03 2.00 1aa1S1 PRO 73 HD2 0.06 0.08 0.20 -0.04 3.68 3.98 1aa1S1 PRO 73 HD3 0.02 0.15 0.17 -0.04 3.65 3.95 1aa1S1 MET 74 H -0.07 0.74 0.30 -0.55 8.47 8.90 1aa1S1 MET 74 HA 0.02 0.14 0.65 -0.75 4.52 4.57 1aa1S1 MET 74 HB2 0.03 -0.00 0.24 -0.04 2.15 2.37 1aa1S1 MET 74 HB3 0.05 -0.07 0.12 -0.04 2.03 2.09 1aa1S1 MET 74 HG2 0.07 0.02 -0.00 -0.04 2.63 2.68 1aa1S1 MET 74 HG3 0.06 0.10 0.10 -0.04 2.56 2.78 1aa1S1 MET 74 HE3 0.09 0.01 -0.18 -0.04 2.10 1.98 1aa1S1 PHE 75 H -0.03 0.43 -0.04 -0.55 8.34 8.15 1aa1S1 PHE 75 HA 0.06 0.01 0.42 -0.75 4.62 4.35 1aa1S1 PHE 75 HB2 0.03 0.02 0.07 -0.04 3.15 3.22 1aa1S1 PHE 75 HB3 0.03 -0.01 0.04 -0.04 3.06 3.08 1aa1S1 PHE 75 HD2 0.03 0.03 0.04 -0.04 7.28 7.33 1aa1S1 PHE 75 HE2 -0.02 -0.01 0.00 -0.04 7.38 7.31 1aa1S1 PHE 75 HZ -0.10 -0.01 -0.01 -0.04 7.32 7.16 1aa1S1 GLY 76 H 0.17 0.14 0.17 -0.55 8.43 8.36 1aa1S1 GLY 76 HA2 0.09 0.03 0.32 -0.51 4.01 3.93 1aa1S1 GLY 76 HA3 0.10 0.05 0.35 -0.51 4.01 4.00 1aa1S1 CYS 77 H 0.08 0.31 -0.28 -0.55 8.50 8.06 1aa1S1 CYS 77 HA 0.05 -0.01 0.52 -0.75 4.58 4.39 1aa1S1 CYS 77 HB2 0.05 0.08 0.09 -0.04 2.97 3.16 1aa1S1 CYS 77 HB3 0.05 0.06 0.13 -0.04 2.97 3.18 1aa1S1 THR 78 H 0.04 -0.03 0.25 -0.55 8.28 7.99 1aa1S1 THR 78 HA 0.03 0.28 0.90 -0.75 4.39 4.84 1aa1S1 THR 78 HB 0.02 -0.01 0.11 -0.04 4.32 4.40 1aa1S1 THR 78 HG23 0.03 0.07 -0.16 -0.04 1.22 1.12 1aa1S1 ASP 79 H 0.04 0.01 0.18 -0.55 8.40 8.08 1aa1S1 ASP 79 HA 0.03 0.36 1.05 -0.75 4.63 5.31 1aa1S1 ASP 79 HB2 0.02 0.13 -0.05 -0.04 2.71 2.77 1aa1S1 ASP 79 HB3 0.03 -0.04 0.16 -0.04 2.70 2.81 1aa1S1 PRO 80 HA 0.06 0.08 0.39 -0.51 4.44 4.46 1aa1S1 PRO 80 HB2 0.04 0.01 0.06 -0.04 2.28 2.34 1aa1S1 PRO 80 HB3 0.06 0.10 0.13 -0.04 2.02 2.26 1aa1S1 PRO 80 HG2 0.03 0.09 0.07 -0.04 2.03 2.19 1aa1S1 PRO 80 HG3 0.04 0.08 -0.04 -0.04 2.03 2.07 1aa1S1 PRO 80 HD2 0.03 0.10 0.24 -0.04 3.68 4.01 1aa1S1 PRO 80 HD3 0.03 0.34 0.18 -0.04 3.65 4.15 1aa1S1 ALA 81 H 0.03 0.15 -0.31 -0.55 8.40 7.73 1aa1S1 ALA 81 HA 0.03 0.07 0.37 -0.75 4.34 4.06 1aa1S1 ALA 81 HB3 0.02 0.03 0.02 -0.04 1.41 1.45 1aa1S1 GLN 82 H 0.04 0.37 -0.27 -0.55 8.47 8.07 1aa1S1 GLN 82 HA 0.04 0.06 0.39 -0.75 4.36 4.10 1aa1S1 GLN 82 HB2 0.05 0.09 0.19 -0.04 2.15 2.43 1aa1S1 GLN 82 HB3 0.05 0.03 0.05 -0.04 2.02 2.12 1aa1S1 GLN 82 HG2 0.04 0.03 0.07 -0.04 2.40 2.50 1aa1S1 GLN 82 HG3 0.04 -0.07 0.16 -0.04 2.39 2.47 1aa1S1 GLN 82 HE21 0.05 0.10 0.04 -0.04 6.97 7.12 1aa1S1 GLN 82 HE22 0.05 0.04 0.03 -0.04 7.69 7.77 1aa1S1 VAL 83 H 0.05 0.22 -0.15 -0.55 8.24 7.81 1aa1S1 VAL 83 HA 0.07 0.06 0.37 -0.75 4.13 3.87 1aa1S1 VAL 83 HB 0.07 0.13 0.17 -0.04 2.12 2.44 1aa1S1 VAL 83 HG13 0.06 -0.00 -0.10 -0.04 0.97 0.88 1aa1S1 VAL 83 HG23 0.07 0.01 0.04 -0.04 0.95 1.02 1aa1S1 LEU 84 H 0.04 0.52 -0.03 -0.55 8.37 8.35 1aa1S1 LEU 84 HA 0.02 0.04 0.36 -0.75 4.35 4.01 1aa1S1 LEU 84 HB2 0.03 0.04 0.07 -0.04 1.64 1.73 1aa1S1 LEU 84 HB3 0.02 -0.02 0.07 -0.04 1.64 1.67 1aa1S1 LEU 84 HG 0.05 0.22 0.01 -0.04 1.64 1.89 1aa1S1 LEU 84 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.88 1aa1S1 LEU 84 HD23 0.07 -0.01 -0.13 -0.04 0.89 0.78 1aa1S1 ASN 85 H 0.03 0.46 -0.44 -0.55 8.53 8.03 1aa1S1 ASN 85 HA 0.00 0.01 0.44 -0.75 4.76 4.46 1aa1S1 ASN 85 HB2 0.04 0.22 0.24 -0.04 2.88 3.34 1aa1S1 ASN 85 HB3 0.04 -0.05 -0.02 -0.04 2.79 2.72 1aa1S1 ASN 85 HD21 0.02 -0.06 -0.07 -0.04 7.03 6.88 1aa1S1 ASN 85 HD22 0.03 -0.03 -0.05 -0.04 7.74 7.65 1aa1S1 GLU 86 H 0.05 0.48 -0.06 -0.55 8.60 8.52 1aa1S1 GLU 86 HA 0.11 0.01 0.46 -0.75 4.29 4.12 1aa1S1 GLU 86 HB2 0.09 0.15 0.18 -0.04 2.09 2.47 1aa1S1 GLU 86 HB3 0.20 -0.04 -0.00 -0.04 1.99 2.10 1aa1S1 GLU 86 HG2 0.13 0.12 0.07 -0.04 2.34 2.62 1aa1S1 GLU 86 HG3 0.21 0.00 0.01 -0.04 2.34 2.52 1aa1S1 LEU 87 H -0.05 0.49 -0.20 -0.55 8.37 8.07 1aa1S1 LEU 87 HA -0.24 0.00 0.32 -0.75 4.35 3.68 1aa1S1 LEU 87 HB2 -0.05 -0.01 0.03 -0.04 1.64 1.58 1aa1S1 LEU 87 HB3 -0.05 0.17 0.14 -0.04 1.64 1.86 1aa1S1 LEU 87 HG -0.11 0.01 -0.26 -0.04 1.64 1.24 1aa1S1 LEU 87 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.71 1aa1S1 LEU 87 HD23 0.02 0.01 -0.06 -0.04 0.89 0.83 1aa1S1 GLU 88 H -0.09 0.46 -0.30 -0.55 8.60 8.13 1aa1S1 GLU 88 HA -0.16 0.02 0.36 -0.75 4.29 3.75 1aa1S1 GLU 88 HB2 -0.05 0.15 0.22 -0.04 2.09 2.36 1aa1S1 GLU 88 HB3 -0.06 0.02 0.04 -0.04 1.99 1.95 1aa1S1 GLU 88 HG2 -0.04 -0.04 0.02 -0.04 2.34 2.24 1aa1S1 GLU 88 HG3 -0.07 -0.02 0.02 -0.04 2.34 2.23 1aa1S1 GLU 89 H -0.11 0.47 -0.12 -0.55 8.60 8.29 1aa1S1 GLU 89 HA -0.07 0.02 0.41 -0.75 4.29 3.90 1aa1S1 GLU 89 HB2 0.06 0.06 0.12 -0.04 2.09 2.29 1aa1S1 GLU 89 HB3 0.14 0.05 0.10 -0.04 1.99 2.24 1aa1S1 GLU 89 HG2 0.23 -0.02 -0.02 -0.04 2.34 2.49 1aa1S1 GLU 89 HG3 0.09 -0.02 0.04 -0.04 2.34 2.40 1aa1S1 CYS 90 H -0.62 0.72 -0.15 -0.55 8.50 7.90 1aa1S1 CYS 90 HA -1.89 -0.01 0.35 -0.75 4.58 2.28 1aa1S1 CYS 90 HB2 -1.95 0.01 0.04 -0.04 2.97 1.03 1aa1S1 CYS 90 HB3 -0.74 0.11 0.09 -0.04 2.97 2.40 1aa1S1 LYS 91 H -0.44 0.63 -0.14 -0.55 8.42 7.93 1aa1S1 LYS 91 HA -0.45 0.07 0.13 -0.75 4.32 3.31 1aa1S1 LYS 91 HB2 -0.34 0.10 0.10 -0.04 1.87 1.68 1aa1S1 LYS 91 HB3 -0.50 -0.04 -0.09 -0.04 1.79 1.12 1aa1S1 LYS 91 HG2 -1.43 -0.00 -0.06 -0.04 1.46 -0.07 1aa1S1 LYS 91 HG3 -0.49 0.03 -0.01 -0.04 1.46 0.95 1aa1S1 LYS 91 HD2 -0.27 -0.03 -0.10 -0.04 1.69 1.26 1aa1S1 LYS 91 HD3 -0.25 -0.02 -0.23 -0.04 1.68 1.14 1aa1S1 LYS 91 HE2 -0.27 0.02 -0.05 -0.04 2.99 2.65 1aa1S1 LYS 91 HE3 -0.49 0.01 -0.03 -0.04 2.99 2.44 1aa1S1 LYS 92 H -0.24 0.43 -0.35 -0.55 8.42 7.71 1aa1S1 LYS 92 HA -0.13 -0.02 0.40 -0.75 4.32 3.81 1aa1S1 LYS 92 HB2 -0.11 0.03 0.12 -0.04 1.87 1.87 1aa1S1 LYS 92 HB3 -0.10 0.16 0.17 -0.04 1.79 1.98 1aa1S1 LYS 92 HG2 -0.07 -0.04 0.03 -0.04 1.46 1.35 1aa1S1 LYS 92 HG3 -0.05 -0.07 -0.00 -0.04 1.46 1.30 1aa1S1 LYS 92 HD2 -0.07 0.09 -0.58 -0.04 1.69 1.09 1aa1S1 LYS 92 HD3 -0.04 -0.07 -0.08 -0.04 1.68 1.44 1aa1S1 LYS 92 HE2 -0.00 -0.06 -0.05 -0.04 2.99 2.84 1aa1S1 LYS 92 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.87 1aa1S1 GLU 93 H -0.20 0.43 -0.21 -0.55 8.60 8.07 1aa1S1 GLU 93 HA -0.20 0.06 0.62 -0.75 4.29 4.03 1aa1S1 GLU 93 HB2 0.02 -0.02 0.09 -0.04 2.09 2.13 1aa1S1 GLU 93 HB3 -0.05 0.05 0.09 -0.04 1.99 2.04 1aa1S1 GLU 93 HG2 -0.83 -0.02 -0.07 -0.04 2.34 1.38 1aa1S1 GLU 93 HG3 -0.27 -0.02 0.11 -0.04 2.34 2.12 1aa1S1 TYR 94 H -0.16 0.61 -0.14 -0.55 8.29 8.04 1aa1S1 TYR 94 HA -0.09 0.14 0.86 -0.75 4.56 4.71 1aa1S1 TYR 94 HB2 -0.31 0.08 0.04 -0.04 3.06 2.83 1aa1S1 TYR 94 HB3 -0.10 -0.14 0.07 -0.04 2.98 2.77 1aa1S1 TYR 94 HD2 -0.20 0.01 -0.07 -0.04 7.15 6.86 1aa1S1 TYR 94 HE2 0.10 -0.03 -0.06 -0.04 6.85 6.81 1aa1S1 PRO 95 HA -0.08 0.08 0.42 -0.51 4.44 4.36 1aa1S1 PRO 95 HB2 0.01 -0.07 0.07 -0.04 2.28 2.24 1aa1S1 PRO 95 HB3 -0.07 0.11 0.12 -0.04 2.02 2.14 1aa1S1 PRO 95 HG2 -0.02 -0.05 -0.04 -0.04 2.03 1.88 1aa1S1 PRO 95 HG3 -0.05 0.03 0.03 -0.04 2.03 1.99 1aa1S1 PRO 95 HD2 -0.08 0.08 -0.05 -0.04 3.68 3.59 1aa1S1 PRO 95 HD3 -0.12 0.36 -0.29 -0.04 3.65 3.56 1aa1S1 ASN 96 H 0.04 0.03 -0.61 -0.55 8.53 7.45 1aa1S1 ASN 96 HA -0.02 0.12 0.70 -0.75 4.76 4.81 1aa1S1 ASN 96 HB2 -0.01 0.01 0.12 -0.04 2.88 2.95 1aa1S1 ASN 96 HB3 0.01 -0.02 0.01 -0.04 2.79 2.74 1aa1S1 ASN 96 HD21 0.12 -0.04 -0.07 -0.04 7.03 7.01 1aa1S1 ASN 96 HD22 0.03 0.01 -0.05 -0.04 7.74 7.69 1aa1S1 ALA 97 H 0.06 0.49 -0.24 -0.55 8.40 8.16 1aa1S1 ALA 97 HA -0.19 0.23 0.91 -0.75 4.34 4.53 1aa1S1 ALA 97 HB3 0.05 -0.03 -0.08 -0.04 1.41 1.31 1aa1S1 PHE 98 H -0.18 0.55 0.36 -0.55 8.34 8.52 1aa1S1 PHE 98 HA -0.16 0.21 0.79 -0.75 4.62 4.70 1aa1S1 PHE 98 HB2 -0.76 -0.09 0.19 -0.04 3.15 2.45 1aa1S1 PHE 98 HB3 -0.11 0.02 0.08 -0.04 3.06 3.01 1aa1S1 PHE 98 HD2 -0.43 0.03 0.06 -0.04 7.28 6.91 1aa1S1 PHE 98 HE2 -0.33 -0.03 -0.04 -0.04 7.38 6.94 1aa1S1 PHE 98 HZ -1.15 -0.00 -0.06 -0.04 7.32 6.07 1aa1S1 ILE 99 H 0.22 0.63 0.34 -0.55 8.25 8.89 1aa1S1 ILE 99 HA 0.27 0.34 1.14 -0.75 4.18 5.18 1aa1S1 ILE 99 HB 0.15 -0.10 0.05 -0.04 1.89 1.96 1aa1S1 ILE 99 HG12 0.04 -0.00 -0.23 -0.04 1.49 1.25 1aa1S1 ILE 99 HG13 0.19 0.06 -0.62 -0.04 1.21 0.81 1aa1S1 ILE 99 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.81 1aa1S1 ILE 99 HD13 -0.26 0.00 -0.21 -0.04 0.88 0.37 1aa1S1 ARG 100 H 0.27 0.65 0.38 -0.55 8.46 9.21 1aa1S1 ARG 100 HA -0.01 0.02 1.07 -0.75 4.34 4.66 1aa1S1 ARG 100 HB2 -0.13 0.08 -0.19 -0.04 1.90 1.63 1aa1S1 ARG 100 HB3 0.11 0.00 -0.20 -0.04 1.80 1.67 1aa1S1 ARG 100 HG2 0.21 0.02 -0.09 -0.04 1.67 1.76 1aa1S1 ARG 100 HG3 -0.11 -0.04 -0.28 -0.04 1.67 1.20 1aa1S1 ARG 100 HD2 -0.42 -0.01 -0.19 -0.04 3.22 2.57 1aa1S1 ARG 100 HD3 -0.99 0.04 -0.17 -0.04 3.22 2.06 1aa1S1 ILE 101 H -0.51 0.67 0.32 -0.55 8.25 8.18 1aa1S1 ILE 101 HA -0.16 0.22 1.06 -0.75 4.18 4.55 1aa1S1 ILE 101 HB -1.30 0.02 0.14 -0.04 1.89 0.70 1aa1S1 ILE 101 HG12 -0.09 0.02 -0.06 -0.04 1.49 1.32 1aa1S1 ILE 101 HG13 -0.21 -0.04 -0.13 -0.04 1.21 0.78 1aa1S1 ILE 101 HG23 -0.08 -0.01 -0.08 -0.04 0.93 0.71 1aa1S1 ILE 101 HD13 0.06 -0.01 -0.06 -0.04 0.88 0.82 1aa1S1 ILE 102 H -0.12 0.68 0.35 -0.55 8.25 8.61 1aa1S1 ILE 102 HA -0.20 0.17 0.60 -0.75 4.18 4.00 1aa1S1 ILE 102 HB -0.37 0.08 0.15 -0.04 1.89 1.71 1aa1S1 ILE 102 HG12 -0.08 0.08 -0.16 -0.04 1.49 1.29 1aa1S1 ILE 102 HG13 -0.34 -0.04 -0.32 -0.04 1.21 0.47 1aa1S1 ILE 102 HG23 -0.18 -0.01 -0.21 -0.04 0.93 0.49 1aa1S1 ILE 102 HD13 -0.12 -0.01 -0.17 -0.04 0.88 0.55 1aa1S1 GLY 103 H -0.30 0.28 0.25 -0.55 8.43 8.11 1aa1S1 GLY 103 HA2 -0.08 0.46 0.94 -0.51 4.01 4.83 1aa1S1 GLY 103 HA3 -0.03 -0.01 0.20 -0.51 4.01 3.66 1aa1S1 PHE 104 H 0.12 0.61 0.30 -0.55 8.34 8.82 1aa1S1 PHE 104 HA -0.10 0.16 1.05 -0.75 4.62 4.98 1aa1S1 PHE 104 HB2 -0.01 -0.03 0.09 -0.04 3.15 3.16 1aa1S1 PHE 104 HB3 0.01 0.03 -0.12 -0.04 3.06 2.93 1aa1S1 PHE 104 HD2 -0.05 0.04 -0.20 -0.04 7.28 7.03 1aa1S1 PHE 104 HE2 -0.01 0.00 -0.13 -0.04 7.38 7.20 1aa1S1 PHE 104 HZ 0.01 0.02 -0.11 -0.04 7.32 7.19 1aa1S1 ASP 105 H -0.00 0.78 0.19 -0.55 8.40 8.82 1aa1S1 ASP 105 HA 0.20 0.21 0.88 -0.75 4.63 5.17 1aa1S1 ASP 105 HB2 -0.63 0.07 -0.01 -0.04 2.71 2.10 1aa1S1 ASP 105 HB3 -0.15 0.08 0.18 -0.04 2.70 2.77 1aa1S1 SER 106 H 0.18 0.31 0.06 -0.55 8.46 8.48 1aa1S1 SER 106 HA 0.10 0.08 0.38 -0.75 4.49 4.30 1aa1S1 SER 106 HB2 0.09 0.04 0.07 -0.04 3.95 4.12 1aa1S1 SER 106 HB3 0.16 0.01 0.08 -0.04 3.93 4.14 1aa1S1 ASN 107 H 0.13 0.07 -0.26 -0.55 8.53 7.92 1aa1S1 ASN 107 HA 0.06 0.15 0.51 -0.75 4.76 4.73 1aa1S1 ASN 107 HB2 0.10 0.02 0.09 -0.04 2.88 3.05 1aa1S1 ASN 107 HB3 0.12 -0.01 0.04 -0.04 2.79 2.89 1aa1S1 ASN 107 HD21 0.04 -0.00 0.02 -0.04 7.03 7.05 1aa1S1 ASN 107 HD22 0.05 -0.01 0.04 -0.04 7.74 7.78 1aa1S1 ARG 108 H 0.07 0.05 -0.11 -0.55 8.46 7.91 1aa1S1 ARG 108 HA 0.03 0.14 0.59 -0.75 4.34 4.35 1aa1S1 ARG 108 HB2 0.04 -0.04 0.07 -0.04 1.90 1.93 1aa1S1 ARG 108 HB3 -0.01 -0.00 0.02 -0.04 1.80 1.76 1aa1S1 ARG 108 HG2 -0.00 0.02 0.05 -0.04 1.67 1.69 1aa1S1 ARG 108 HG3 0.02 0.01 0.07 -0.04 1.67 1.72 1aa1S1 ARG 108 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 1aa1S1 ARG 108 HD3 -0.06 0.01 -0.03 -0.04 3.22 3.09 1aa1S1 GLU 109 H 0.05 0.06 -0.54 -0.55 8.60 7.63 1aa1S1 GLU 109 HA 0.05 -0.02 0.24 -0.75 4.29 3.81 1aa1S1 GLU 109 HB2 0.02 0.13 0.05 -0.04 2.09 2.25 1aa1S1 GLU 109 HB3 0.03 -0.08 0.15 -0.04 1.99 2.05 1aa1S1 GLU 109 HG2 0.03 0.08 -0.03 -0.04 2.34 2.38 1aa1S1 GLU 109 HG3 0.03 0.06 -0.58 -0.04 2.34 1.81 1aa1S1 VAL 110 H 0.03 0.25 -0.10 -0.55 8.24 7.87 1aa1S1 VAL 110 HA 0.07 0.17 0.84 -0.75 4.13 4.45 1aa1S1 VAL 110 HB -0.02 0.02 0.09 -0.04 2.12 2.17 1aa1S1 VAL 110 HG13 0.00 0.05 -0.20 -0.04 0.97 0.79 1aa1S1 VAL 110 HG23 -0.06 -0.02 -0.26 -0.04 0.95 0.57 1aa1S1 GLN 111 H 0.04 0.15 0.16 -0.55 8.47 8.27 1aa1S1 GLN 111 HA -0.23 0.07 0.72 -0.75 4.36 4.17 1aa1S1 GLN 111 HB2 -0.03 -0.01 0.11 -0.04 2.15 2.17 1aa1S1 GLN 111 HB3 -0.09 0.00 0.13 -0.04 2.02 2.02 1aa1S1 GLN 111 HG2 -0.28 -0.01 -0.07 -0.04 2.40 2.00 1aa1S1 GLN 111 HG3 -0.65 0.03 0.14 -0.04 2.39 1.86 1aa1S1 GLN 111 HE21 -0.21 -0.02 -0.02 -0.04 6.97 6.67 1aa1S1 GLN 111 HE22 -0.25 0.27 0.07 -0.04 7.69 7.74 1aa1S1 CYS 112 H -0.37 0.56 0.39 -0.55 8.50 8.53 1aa1S1 CYS 112 HA -0.25 0.22 0.89 -0.75 4.58 4.69 1aa1S1 CYS 112 HB2 -0.65 0.00 0.06 -0.04 2.97 2.34 1aa1S1 CYS 112 HB3 -0.45 0.02 -0.21 -0.04 2.97 2.30 1aa1S1 ILE 113 H -0.29 0.19 0.32 -0.55 8.25 7.92 1aa1S1 ILE 113 HA -0.05 0.23 0.88 -0.75 4.18 4.48 1aa1S1 ILE 113 HB -0.06 -0.16 -0.00 -0.04 1.89 1.62 1aa1S1 ILE 113 HG12 -0.36 -0.08 -0.50 -0.04 1.49 0.51 1aa1S1 ILE 113 HG13 0.28 -0.00 -0.17 -0.04 1.21 1.28 1aa1S1 ILE 113 HG23 0.27 0.04 -0.19 -0.04 0.93 1.02 1aa1S1 ILE 113 HD13 0.26 0.05 -0.02 -0.04 0.88 1.13 1aa1S1 SER 114 H 0.10 0.20 0.00 -0.55 8.46 8.21 1aa1S1 SER 114 HA -0.16 0.24 0.60 -0.75 4.49 4.41 1aa1S1 SER 114 HB2 -0.17 0.13 -0.14 -0.04 3.95 3.73 1aa1S1 SER 114 HB3 -0.10 -0.06 0.01 -0.04 3.93 3.74 1aa1S1 PHE 115 H -0.35 0.57 0.30 -0.55 8.34 8.30 1aa1S1 PHE 115 HA 0.01 0.27 0.67 -0.75 4.62 4.81 1aa1S1 PHE 115 HB2 0.04 0.12 0.16 -0.04 3.15 3.43 1aa1S1 PHE 115 HB3 0.02 -0.03 -0.01 -0.04 3.06 3.00 1aa1S1 PHE 115 HD2 0.04 0.09 -0.20 -0.04 7.28 7.17 1aa1S1 PHE 115 HE2 0.07 -0.01 -0.10 -0.04 7.38 7.30 1aa1S1 PHE 115 HZ 0.07 -0.04 -0.10 -0.04 7.32 7.21 1aa1S1 ILE 116 H 0.18 0.26 0.12 -0.55 8.25 8.27 1aa1S1 ILE 116 HA 0.05 0.02 0.64 -0.75 4.18 4.14 1aa1S1 ILE 116 HB 0.10 0.05 0.12 -0.04 1.89 2.11 1aa1S1 ILE 116 HG12 -0.30 0.01 -0.08 -0.04 1.49 1.08 1aa1S1 ILE 116 HG13 0.01 -0.08 -0.03 -0.04 1.21 1.07 1aa1S1 ILE 116 HG23 0.13 0.01 -0.04 -0.04 0.93 0.99 1aa1S1 ILE 116 HD13 0.08 0.02 -0.02 -0.04 0.88 0.92 1aa1S1 ALA 117 H 0.08 0.62 0.56 -0.55 8.40 9.11 1aa1S1 ALA 117 HA 0.17 0.16 0.94 -0.75 4.34 4.86 1aa1S1 ALA 117 HB3 0.04 -0.02 -0.03 -0.04 1.41 1.36 1aa1S1 TYR 118 H 0.13 0.42 0.36 -0.55 8.29 8.65 1aa1S1 TYR 118 HA 0.01 0.11 0.68 -0.75 4.56 4.60 1aa1S1 TYR 118 HB2 -0.03 0.05 -0.14 -0.04 3.06 2.91 1aa1S1 TYR 118 HB3 -0.03 -0.09 -0.00 -0.04 2.98 2.82 1aa1S1 TYR 118 HD2 -0.06 -0.03 -0.08 -0.04 7.15 6.94 1aa1S1 TYR 118 HE2 -0.08 0.02 -0.08 -0.04 6.85 6.67 1aa1S1 LYS 119 H -0.68 0.25 0.18 -0.55 8.42 7.62 1aa1S1 LYS 119 HA -0.37 0.17 0.92 -0.75 4.32 4.28 1aa1S1 LYS 119 HB2 -0.14 -0.08 0.05 -0.04 1.87 1.67 1aa1S1 LYS 119 HB3 -0.02 0.08 0.02 -0.04 1.79 1.82 1aa1S1 LYS 119 HG2 -0.14 0.04 -0.01 -0.04 1.46 1.32 1aa1S1 LYS 119 HG3 -0.15 -0.10 -0.30 -0.04 1.46 0.86 1aa1S1 LYS 119 HD2 0.21 0.01 -0.02 -0.04 1.69 1.84 1aa1S1 LYS 119 HD3 -0.24 0.01 -0.06 -0.04 1.68 1.35 1aa1S1 LYS 119 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.87 1aa1S1 LYS 119 HE3 0.04 -0.10 -0.03 -0.04 2.99 2.85 1aa1S1 PRO 120 HA -0.24 0.15 0.49 -0.51 4.44 4.34 1aa1S1 PRO 120 HB2 -0.02 0.02 -0.10 -0.04 2.28 2.14 1aa1S1 PRO 120 HB3 -0.12 0.04 0.10 -0.04 2.02 2.01 1aa1S1 PRO 120 HG2 -0.97 0.09 -0.18 -0.04 2.03 0.93 1aa1S1 PRO 120 HG3 -0.46 0.15 -0.60 -0.04 2.03 1.07 1aa1S1 PRO 120 HD2 -1.40 0.04 0.06 -0.04 3.68 2.34 1aa1S1 PRO 120 HD3 -1.15 0.11 0.01 -0.04 3.65 2.58 1aa1S1 ALA 121 H -0.00 0.14 0.17 -0.55 8.40 8.16 1aa1S1 ALA 121 HA -0.01 -0.03 0.39 -0.75 4.34 3.94 1aa1S1 ALA 121 HB3 -0.00 0.01 0.12 -0.04 1.41 1.49 1aa1S1 GLY 122 H -0.03 0.08 0.19 -0.55 8.43 8.12 1aa1S1 GLY 122 HA2 -0.11 -0.02 0.32 -0.51 4.01 3.70 1aa1S1 GLY 122 HA3 -0.22 0.14 0.61 -0.51 4.01 4.04 1aa1S1 TYR 123 H 0.10 0.20 -0.11 -0.55 8.29 7.93 1aa1S1 TYR 123 HA 0.09 0.25 0.78 -0.75 4.56 4.93 1aa1S1 TYR 123 HB2 0.05 0.14 -0.05 -0.04 3.06 3.16 1aa1S1 TYR 123 HB3 0.34 -0.02 -0.01 -0.04 2.98 3.25 1aa1S1 TYR 123 HD2 0.10 0.10 -0.27 -0.04 7.15 7.04 1aa1S1 TYR 123 HE2 0.09 -0.04 -0.09 -0.04 6.85 6.78