============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 6 1.000 21.316 37.188 8.713 -99.200 -91.000 TRP 11 1.040 19.852 40.977 3.078 -99.200 -91.000 TRP6 11 1.020 20.204 41.759 5.285 -99.200 -91.000 PHE 12 1.000 11.512 38.924 -0.571 -99.200 -91.000 HIS 16 0.900 12.706 44.181 0.401 -99.200 -91.000 TYR 34 0.840 24.285 42.498 9.903 -99.200 -91.000 TRP 36 1.040 31.144 53.124 4.166 -99.200 -91.000 TRP6 36 1.020 32.771 52.450 5.752 -99.200 -91.000 PHE 44 1.000 10.295 46.556 6.540 -99.200 -91.000 PHE 49 1.000 9.643 32.857 2.987 -99.200 -91.000 HIS 65 0.900 13.088 48.142 -11.688 -99.200 -91.000 HIS 73 0.900 7.322 33.484 -10.691 -99.200 -91.000 PHE 77 1.000 -6.946 38.923 -5.330 -99.200 -91.000 HIS 83 0.900 6.343 52.467 -0.614 -99.200 -91.000 TYR 99 0.840 15.379 54.900 7.177 -99.200 -91.000 PHE 107 1.000 -2.185 44.324 -9.012 -99.200 -91.000 TYR 108 0.840 3.995 40.612 -3.681 -99.200 -91.000 TYR 123 0.840 7.497 27.333 2.468 -99.200 -91.000 HIS 129 0.900 15.928 42.314 -6.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h1hA1 MET 0 HA 0.01 -0.13 0.22 -0.75 4.52 3.86 1h1hA1 MET 0 HB2 0.03 0.00 0.07 -0.04 2.15 2.21 1h1hA1 MET 0 HB3 -0.03 0.05 -0.13 -0.04 2.03 1.89 1h1hA1 MET 0 HG2 0.01 -0.04 0.04 -0.04 2.63 2.61 1h1hA1 MET 0 HG3 -0.01 -0.02 0.02 -0.04 2.56 2.51 1h1hA1 MET 0 HE3 -0.03 0.00 -0.01 -0.04 2.10 2.02 1h1hA1 ARG 1 H -0.07 0.03 0.07 -0.55 8.46 7.93 1h1hA1 ARG 1 HA -0.78 0.15 0.59 -0.75 4.34 3.55 1h1hA1 ARG 1 HB2 -0.21 -0.02 0.06 -0.04 1.90 1.69 1h1hA1 ARG 1 HB3 -0.14 -0.08 0.09 -0.04 1.80 1.63 1h1hA1 ARG 1 HG2 -0.30 0.08 -0.50 -0.04 1.67 0.90 1h1hA1 ARG 1 HG3 -0.86 -0.00 -0.05 -0.04 1.67 0.72 1h1hA1 ARG 1 HD2 0.05 0.18 -0.40 -0.04 3.22 3.01 1h1hA1 ARG 1 HD3 0.14 -0.06 -0.10 -0.04 3.22 3.17 1h1hA1 PRO 2 HA -0.26 0.14 0.52 -0.51 4.44 4.33 1h1hA1 PRO 2 HB2 -0.54 -0.13 0.06 -0.04 2.28 1.63 1h1hA1 PRO 2 HB3 -0.53 0.11 0.13 -0.04 2.02 1.69 1h1hA1 PRO 2 HG2 -0.38 -0.09 0.14 -0.04 2.03 1.67 1h1hA1 PRO 2 HG3 -1.15 0.08 0.11 -0.04 2.03 1.02 1h1hA1 PRO 2 HD2 -2.38 0.02 0.26 -0.04 3.68 1.54 1h1hA1 PRO 2 HD3 -0.86 0.32 0.23 -0.04 3.65 3.30 1h1hA1 PRO 3 HA -0.13 0.11 0.37 -0.51 4.44 4.28 1h1hA1 PRO 3 HB2 -0.10 -0.00 -0.01 -0.04 2.28 2.13 1h1hA1 PRO 3 HB3 -0.09 0.03 0.13 -0.04 2.02 2.05 1h1hA1 PRO 3 HG2 -0.13 -0.03 0.07 -0.04 2.03 1.89 1h1hA1 PRO 3 HG3 -0.08 0.04 0.08 -0.04 2.03 2.03 1h1hA1 PRO 3 HD2 -0.15 0.08 0.26 -0.04 3.68 3.82 1h1hA1 PRO 3 HD3 -0.12 0.22 0.23 -0.04 3.65 3.94 1h1hA1 GLN 4 H -0.35 0.07 -0.37 -0.55 8.47 7.28 1h1hA1 GLN 4 HA -0.23 0.06 0.40 -0.75 4.36 3.84 1h1hA1 GLN 4 HB2 -0.48 -0.02 0.07 -0.04 2.15 1.68 1h1hA1 GLN 4 HB3 -0.31 -0.02 0.05 -0.04 2.02 1.70 1h1hA1 GLN 4 HG2 -1.30 0.07 -0.13 -0.04 2.40 1.01 1h1hA1 GLN 4 HG3 -1.11 -0.01 -0.08 -0.04 2.39 1.16 1h1hA1 GLN 4 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 1h1hA1 GLN 4 HE22 -0.20 -0.00 -0.02 -0.04 7.69 7.43 1h1hA1 PHE 5 H -0.26 0.57 -0.30 -0.55 8.34 7.81 1h1hA1 PHE 5 HA -0.01 0.09 0.94 -0.75 4.62 4.89 1h1hA1 PHE 5 HB2 -0.15 0.12 0.04 -0.04 3.15 3.12 1h1hA1 PHE 5 HB3 0.11 -0.12 -0.02 -0.04 3.06 2.99 1h1hA1 PHE 5 HD2 -0.27 0.03 -0.01 -0.04 7.28 7.00 1h1hA1 PHE 5 HE2 -0.25 0.02 -0.03 -0.04 7.38 7.07 1h1hA1 PHE 5 HZ 0.06 0.00 -0.04 -0.04 7.32 7.30 1h1hA1 THR 6 H 0.19 0.05 0.12 -0.55 8.28 8.09 1h1hA1 THR 6 HA 0.08 0.22 0.49 -0.75 4.39 4.43 1h1hA1 THR 6 HB 0.09 -0.05 0.18 -0.04 4.32 4.51 1h1hA1 THR 6 HG23 0.07 0.04 -0.02 -0.04 1.22 1.27 1h1hA1 ARG 7 H 0.11 0.17 0.17 -0.55 8.46 8.35 1h1hA1 ARG 7 HA 0.23 0.17 0.44 -0.75 4.34 4.42 1h1hA1 ARG 7 HB2 0.11 -0.05 0.13 -0.04 1.90 2.05 1h1hA1 ARG 7 HB3 0.15 0.10 0.06 -0.04 1.80 2.07 1h1hA1 ARG 7 HG2 0.11 0.06 0.05 -0.04 1.67 1.86 1h1hA1 ARG 7 HG3 0.08 -0.03 0.08 -0.04 1.67 1.76 1h1hA1 ARG 7 HD2 0.08 0.04 -0.00 -0.04 3.22 3.30 1h1hA1 ARG 7 HD3 0.05 0.02 0.01 -0.04 3.22 3.26 1h1hA1 ALA 8 H 0.16 0.02 -0.09 -0.55 8.40 7.94 1h1hA1 ALA 8 HA 0.25 0.38 0.51 -0.75 4.34 4.73 1h1hA1 ALA 8 HB3 0.23 -0.01 0.04 -0.04 1.41 1.63 1h1hA1 GLN 9 H 0.18 0.02 -0.28 -0.55 8.47 7.85 1h1hA1 GLN 9 HA 0.07 0.07 0.49 -0.75 4.36 4.23 1h1hA1 GLN 9 HB2 0.23 0.05 0.10 -0.04 2.15 2.49 1h1hA1 GLN 9 HB3 0.11 0.07 0.04 -0.04 2.02 2.20 1h1hA1 GLN 9 HG2 0.05 0.03 0.03 -0.04 2.40 2.47 1h1hA1 GLN 9 HG3 0.11 -0.13 0.05 -0.04 2.39 2.38 1h1hA1 GLN 9 HE21 0.09 0.09 0.03 -0.04 6.97 7.14 1h1hA1 GLN 9 HE22 0.05 -0.03 0.03 -0.04 7.69 7.70 1h1hA1 TRP 10 H 0.37 0.50 -0.22 -0.55 7.97 8.07 1h1hA1 TRP 10 HA -0.17 0.04 0.42 -0.75 4.62 4.16 1h1hA1 TRP 10 HB2 0.06 0.08 0.03 -0.04 3.23 3.36 1h1hA1 TRP 10 HB3 0.08 0.09 0.05 -0.04 3.23 3.42 1h1hA1 TRP 10 HD1 0.07 0.00 -0.05 -0.04 7.22 7.20 1h1hA1 TRP 10 HE1 0.03 0.04 -0.05 -0.04 10.20 10.18 1h1hA1 TRP 10 HE3 -0.46 -0.06 0.01 -0.04 7.59 7.03 1h1hA1 TRP 10 HZ2 0.04 0.08 0.02 -0.04 7.44 7.55 1h1hA1 TRP 10 HZ3 -0.29 -0.01 -0.01 -0.04 7.13 6.78 1h1hA1 TRP 10 HH2 0.12 0.09 0.09 -0.04 7.19 7.45 1h1hA1 PHE 11 H 0.36 0.36 -0.36 -0.55 8.34 8.15 1h1hA1 PHE 11 HA 0.01 0.04 0.36 -0.75 4.62 4.28 1h1hA1 PHE 11 HB2 0.15 0.11 -0.05 -0.04 3.15 3.31 1h1hA1 PHE 11 HB3 0.16 0.16 0.12 -0.04 3.06 3.47 1h1hA1 PHE 11 HD2 0.13 0.03 -0.27 -0.04 7.28 7.13 1h1hA1 PHE 11 HE2 -0.14 -0.05 -0.25 -0.04 7.38 6.90 1h1hA1 PHE 11 HZ -0.17 -0.01 -0.17 -0.04 7.32 6.94 1h1hA1 ALA 12 H 0.24 0.46 -0.13 -0.55 8.40 8.41 1h1hA1 ALA 12 HA 0.00 -0.03 0.40 -0.75 4.34 3.95 1h1hA1 ALA 12 HB3 0.11 0.01 0.12 -0.04 1.41 1.61 1h1hA1 ILE 13 H -0.15 0.47 -0.18 -0.55 8.25 7.84 1h1hA1 ILE 13 HA -0.16 0.02 0.42 -0.75 4.18 3.70 1h1hA1 ILE 13 HB -0.44 0.07 0.16 -0.04 1.89 1.63 1h1hA1 ILE 13 HG12 -0.16 -0.05 0.03 -0.04 1.49 1.26 1h1hA1 ILE 13 HG13 -0.15 0.10 0.09 -0.04 1.21 1.21 1h1hA1 ILE 13 HG23 -0.34 -0.01 -0.14 -0.04 0.93 0.40 1h1hA1 ILE 13 HD13 -0.43 -0.03 -0.07 -0.04 0.88 0.31 1h1hA1 GLN 14 H -0.65 0.48 -0.20 -0.55 8.47 7.56 1h1hA1 GLN 14 HA -0.64 0.08 0.57 -0.75 4.36 3.62 1h1hA1 GLN 14 HB2 -1.07 0.05 0.11 -0.04 2.15 1.20 1h1hA1 GLN 14 HB3 -1.24 -0.08 0.02 -0.04 2.02 0.68 1h1hA1 GLN 14 HG2 -1.14 -0.05 -0.02 -0.04 2.40 1.15 1h1hA1 GLN 14 HG3 -1.85 0.16 0.07 -0.04 2.39 0.73 1h1hA1 GLN 14 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.86 1h1hA1 GLN 14 HE22 -0.46 0.03 -0.05 -0.04 7.69 7.16 1h1hA1 HIS 15 H -0.56 0.51 -0.06 -0.55 8.41 7.75 1h1hA1 HIS 15 HA -0.58 0.32 1.20 -0.75 4.63 4.82 1h1hA1 HIS 15 HB2 -1.24 0.01 0.00 -0.04 3.26 2.00 1h1hA1 HIS 15 HB3 -0.54 -0.12 0.17 -0.04 3.20 2.67 1h1hA1 HIS 15 HD2 -0.49 -0.03 -0.02 -0.04 6.97 6.39 1h1hA1 HIS 15 HE1 -0.25 -0.07 0.04 -0.04 7.75 7.43 1h1hA1 ILE 16 H -0.11 0.59 0.08 -0.55 8.25 8.26 1h1hA1 ILE 16 HA -0.04 0.23 1.21 -0.75 4.18 4.83 1h1hA1 ILE 16 HB 0.03 0.06 0.20 -0.04 1.89 2.14 1h1hA1 ILE 16 HG12 -0.23 0.01 -0.32 -0.04 1.49 0.91 1h1hA1 ILE 16 HG13 0.22 -0.10 -0.09 -0.04 1.21 1.21 1h1hA1 ILE 16 HG23 0.06 -0.06 -0.20 -0.04 0.93 0.68 1h1hA1 ILE 16 HD13 0.01 0.01 -0.19 -0.04 0.88 0.68 1h1hA1 SER 17 H 0.00 0.60 0.10 -0.55 8.46 8.62 1h1hA1 SER 17 HA -0.07 -0.02 0.50 -0.75 4.49 4.15 1h1hA1 SER 17 HB2 -0.25 0.21 -0.21 -0.04 3.95 3.66 1h1hA1 SER 17 HB3 -0.30 -0.01 -0.14 -0.04 3.93 3.44 1h1hA1 LEU 18 H -0.04 0.10 0.09 -0.55 8.37 7.98 1h1hA1 LEU 18 HA -0.03 0.03 0.40 -0.75 4.35 4.00 1h1hA1 LEU 18 HB2 -0.01 0.00 0.08 -0.04 1.64 1.67 1h1hA1 LEU 18 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.59 1h1hA1 LEU 18 HG -0.01 0.04 -0.11 -0.04 1.64 1.51 1h1hA1 LEU 18 HD13 0.00 -0.01 -0.18 -0.04 0.93 0.70 1h1hA1 LEU 18 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.78 1h1hA1 ASN 19 H -0.07 0.04 -0.20 -0.55 8.53 7.75 1h1hA1 ASN 19 HA -0.07 0.24 0.75 -0.75 4.76 4.93 1h1hA1 ASN 19 HB2 -0.05 -0.07 0.10 -0.04 2.88 2.82 1h1hA1 ASN 19 HB3 -0.05 0.03 0.05 -0.04 2.79 2.78 1h1hA1 ASN 19 HD21 -0.02 0.00 -0.11 -0.04 7.03 6.86 1h1hA1 ASN 19 HD22 -0.03 -0.05 -0.09 -0.04 7.74 7.54 1h1hA1 PRO 20 HA -0.25 0.07 0.43 -0.51 4.44 4.18 1h1hA1 PRO 20 HB2 -0.25 0.05 -0.11 -0.04 2.28 1.93 1h1hA1 PRO 20 HB3 -0.61 0.03 -0.02 -0.04 2.02 1.38 1h1hA1 PRO 20 HG2 -0.17 0.01 -0.11 -0.04 2.03 1.72 1h1hA1 PRO 20 HG3 -0.27 0.05 -0.18 -0.04 2.03 1.59 1h1hA1 PRO 20 HD2 -0.10 0.06 -0.00 -0.04 3.68 3.59 1h1hA1 PRO 20 HD3 -0.10 0.26 -0.56 -0.04 3.65 3.20 1h1hA1 PRO 21 HA -0.08 0.11 0.55 -0.51 4.44 4.52 1h1hA1 PRO 21 HB2 -0.07 -0.08 0.12 -0.04 2.28 2.21 1h1hA1 PRO 21 HB3 -0.08 0.05 0.08 -0.04 2.02 2.02 1h1hA1 PRO 21 HG2 -0.14 0.03 -0.10 -0.04 2.03 1.78 1h1hA1 PRO 21 HG3 -0.11 0.05 -0.02 -0.04 2.03 1.91 1h1hA1 PRO 21 HD2 -0.30 0.09 0.15 -0.04 3.68 3.58 1h1hA1 PRO 21 HD3 -0.17 0.17 0.13 -0.04 3.65 3.74 1h1hA1 ARG 22 H -0.05 0.08 0.11 -0.55 8.46 8.06 1h1hA1 ARG 22 HA -0.03 0.11 0.36 -0.75 4.34 4.02 1h1hA1 ARG 22 HB2 -0.02 -0.06 0.08 -0.04 1.90 1.87 1h1hA1 ARG 22 HB3 0.00 -0.04 0.08 -0.04 1.80 1.80 1h1hA1 ARG 22 HG2 -0.01 0.06 0.07 -0.04 1.67 1.75 1h1hA1 ARG 22 HG3 -0.02 0.01 0.11 -0.04 1.67 1.73 1h1hA1 ARG 22 HD2 0.00 0.02 0.05 -0.04 3.22 3.25 1h1hA1 ARG 22 HD3 -0.01 0.04 0.04 -0.04 3.22 3.26 1h1hA1 CYS 23 H 0.01 0.16 0.09 -0.55 8.50 8.21 1h1hA1 CYS 23 HA -0.05 0.16 0.31 -0.75 4.58 4.24 1h1hA1 CYS 23 HB2 0.08 -0.04 -0.11 -0.04 2.97 2.87 1h1hA1 CYS 23 HB3 -0.02 0.02 -0.16 -0.04 2.97 2.77 1h1hA1 THR 24 H 0.06 0.10 -0.16 -0.55 8.28 7.73 1h1hA1 THR 24 HA 0.18 0.11 0.31 -0.75 4.39 4.24 1h1hA1 THR 24 HB 0.05 -0.04 0.05 -0.04 4.32 4.34 1h1hA1 THR 24 HG23 0.06 0.07 -0.05 -0.04 1.22 1.26 1h1hA1 ILE 25 H -0.01 0.12 -0.50 -0.55 8.25 7.30 1h1hA1 ILE 25 HA -0.01 0.13 0.55 -0.75 4.18 4.10 1h1hA1 ILE 25 HB -0.04 0.08 0.04 -0.04 1.89 1.93 1h1hA1 ILE 25 HG12 -0.01 0.05 -0.03 -0.04 1.49 1.46 1h1hA1 ILE 25 HG13 -0.01 -0.11 -0.06 -0.04 1.21 1.00 1h1hA1 ILE 25 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.73 1h1hA1 ILE 25 HD13 -0.02 -0.01 0.01 -0.04 0.88 0.82 1h1hA1 ALA 26 H -0.08 0.45 -0.06 -0.55 8.40 8.17 1h1hA1 ALA 26 HA -0.10 0.03 0.41 -0.75 4.34 3.93 1h1hA1 ALA 26 HB3 -0.22 0.02 -0.00 -0.04 1.41 1.16 1h1hA1 MET 27 H -0.10 0.56 -0.21 -0.55 8.47 8.17 1h1hA1 MET 27 HA -0.08 0.08 0.40 -0.75 4.52 4.17 1h1hA1 MET 27 HB2 -0.30 0.11 -0.06 -0.04 2.15 1.86 1h1hA1 MET 27 HB3 -0.29 -0.07 -0.04 -0.04 2.03 1.59 1h1hA1 MET 27 HG2 -0.36 0.09 -0.03 -0.04 2.63 2.29 1h1hA1 MET 27 HG3 -1.48 -0.05 -0.17 -0.04 2.56 0.83 1h1hA1 MET 27 HE3 -0.22 -0.00 -0.10 -0.04 2.10 1.74 1h1hA1 ARG 28 H -0.02 0.34 -0.46 -0.55 8.46 7.78 1h1hA1 ARG 28 HA 0.03 0.04 0.32 -0.75 4.34 3.97 1h1hA1 ARG 28 HB2 0.00 0.09 0.11 -0.04 1.90 2.06 1h1hA1 ARG 28 HB3 0.01 -0.03 0.02 -0.04 1.80 1.76 1h1hA1 ARG 28 HG2 0.03 -0.03 0.06 -0.04 1.67 1.69 1h1hA1 ARG 28 HG3 0.01 0.24 0.19 -0.04 1.67 2.07 1h1hA1 ARG 28 HD2 0.00 -0.03 0.06 -0.04 3.22 3.21 1h1hA1 ARG 28 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 1h1hA1 ALA 29 H 0.01 0.28 -0.18 -0.55 8.40 7.97 1h1hA1 ALA 29 HA 0.08 0.04 0.40 -0.75 4.34 4.10 1h1hA1 ALA 29 HB3 0.07 0.03 0.06 -0.04 1.41 1.52 1h1hA1 ILE 30 H 0.03 0.21 -0.34 -0.55 8.25 7.61 1h1hA1 ILE 30 HA 0.28 0.09 0.53 -0.75 4.18 4.32 1h1hA1 ILE 30 HB -0.05 0.08 0.12 -0.04 1.89 2.00 1h1hA1 ILE 30 HG12 -0.44 -0.02 -0.08 -0.04 1.49 0.90 1h1hA1 ILE 30 HG13 -0.11 -0.03 -0.04 -0.04 1.21 0.98 1h1hA1 ILE 30 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.71 1h1hA1 ILE 30 HD13 -0.26 0.03 -0.03 -0.04 0.88 0.57 1h1hA1 ASN 31 H 0.07 0.59 0.01 -0.55 8.53 8.66 1h1hA1 ASN 31 HA 0.14 0.03 0.42 -0.75 4.76 4.60 1h1hA1 ASN 31 HB2 0.07 0.09 0.04 -0.04 2.88 3.04 1h1hA1 ASN 31 HB3 0.07 0.03 -0.00 -0.04 2.79 2.85 1h1hA1 ASN 31 HD21 0.29 -0.04 -0.09 -0.04 7.03 7.15 1h1hA1 ASN 31 HD22 0.16 0.06 -0.17 -0.04 7.74 7.75 1h1hA1 ASN 32 H 0.06 0.30 -0.49 -0.55 8.53 7.85 1h1hA1 ASN 32 HA -0.06 0.02 0.37 -0.75 4.76 4.33 1h1hA1 ASN 32 HB2 -0.09 0.03 0.11 -0.04 2.88 2.89 1h1hA1 ASN 32 HB3 -0.23 0.16 0.07 -0.04 2.79 2.75 1h1hA1 ASN 32 HD21 -0.14 -0.07 0.02 -0.04 7.03 6.80 1h1hA1 ASN 32 HD22 -0.10 0.00 0.04 -0.04 7.74 7.64 1h1hA1 TYR 33 H 0.23 0.30 -0.40 -0.55 8.29 7.87 1h1hA1 TYR 33 HA 0.10 0.12 0.74 -0.75 4.56 4.76 1h1hA1 TYR 33 HB2 0.20 0.12 0.10 -0.04 3.06 3.43 1h1hA1 TYR 33 HB3 0.03 -0.03 0.20 -0.04 2.98 3.14 1h1hA1 TYR 33 HD2 0.19 0.09 0.07 -0.04 7.15 7.46 1h1hA1 TYR 33 HE2 0.16 -0.02 0.01 -0.04 6.85 6.96 1h1hA1 ARG 34 H 0.15 0.50 -0.37 -0.55 8.46 8.19 1h1hA1 ARG 34 HA 0.22 0.20 0.95 -0.75 4.34 4.96 1h1hA1 ARG 34 HB2 0.15 0.05 -0.05 -0.04 1.90 2.02 1h1hA1 ARG 34 HB3 0.19 -0.14 0.15 -0.04 1.80 1.95 1h1hA1 ARG 34 HG2 0.25 0.09 -0.12 -0.04 1.67 1.85 1h1hA1 ARG 34 HG3 0.26 0.13 -0.09 -0.04 1.67 1.93 1h1hA1 ARG 34 HD2 0.19 -0.02 -0.15 -0.04 3.22 3.20 1h1hA1 ARG 34 HD3 0.15 -0.06 -0.01 -0.04 3.22 3.26 1h1hA1 TRP 35 H 0.33 0.09 0.17 -0.55 7.97 8.02 1h1hA1 TRP 35 HA 0.04 0.15 0.68 -0.75 4.62 4.73 1h1hA1 TRP 35 HB2 0.04 0.03 0.08 -0.04 3.23 3.34 1h1hA1 TRP 35 HB3 0.04 -0.03 0.11 -0.04 3.23 3.31 1h1hA1 TRP 35 HD1 0.02 -0.01 -0.09 -0.04 7.22 7.10 1h1hA1 TRP 35 HE1 0.02 -0.02 -0.01 -0.04 10.20 10.14 1h1hA1 TRP 35 HE3 0.02 0.08 -0.00 -0.04 7.59 7.65 1h1hA1 TRP 35 HZ2 0.01 -0.03 0.01 -0.04 7.44 7.40 1h1hA1 TRP 35 HZ3 0.01 0.00 0.01 -0.04 7.13 7.11 1h1hA1 TRP 35 HH2 0.01 -0.03 0.01 -0.04 7.19 7.14 1h1hA1 ARG 36 H 0.21 0.12 0.11 -0.55 8.46 8.34 1h1hA1 ARG 36 HA -0.05 0.13 0.77 -0.75 4.34 4.44 1h1hA1 ARG 36 HB2 0.14 -0.02 0.01 -0.04 1.90 1.98 1h1hA1 ARG 36 HB3 0.05 0.03 0.02 -0.04 1.80 1.86 1h1hA1 ARG 36 HG2 0.20 -0.06 -0.41 -0.04 1.67 1.36 1h1hA1 ARG 36 HG3 0.16 -0.01 -0.05 -0.04 1.67 1.71 1h1hA1 ARG 36 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.16 1h1hA1 ARG 36 HD3 -0.16 0.11 0.14 -0.04 3.22 3.26 1h1hA1 CYS 37 H 0.01 0.10 0.04 -0.55 8.50 8.11 1h1hA1 CYS 37 HA 0.10 0.08 0.39 -0.75 4.58 4.40 1h1hA1 CYS 37 HB2 0.01 -0.02 0.01 -0.04 2.97 2.93 1h1hA1 CYS 37 HB3 0.12 0.07 -0.10 -0.04 2.97 3.02 1h1hA1 LYS 38 H 0.16 0.10 0.09 -0.55 8.42 8.23 1h1hA1 LYS 38 HA 0.11 0.04 0.44 -0.75 4.32 4.16 1h1hA1 LYS 38 HB2 0.09 0.05 0.07 -0.04 1.87 2.04 1h1hA1 LYS 38 HB3 0.11 -0.02 -0.06 -0.04 1.79 1.77 1h1hA1 LYS 38 HG2 0.06 -0.05 -0.04 -0.04 1.46 1.40 1h1hA1 LYS 38 HG3 0.08 0.00 0.06 -0.04 1.46 1.56 1h1hA1 LYS 38 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.64 1h1hA1 LYS 38 HD3 -0.07 -0.03 -0.08 -0.04 1.68 1.47 1h1hA1 LYS 38 HE2 0.02 0.15 0.11 -0.04 2.99 3.22 1h1hA1 LYS 38 HE3 0.06 -0.02 0.03 -0.04 2.99 3.01 1h1hA1 ASN 39 H 0.08 0.13 0.18 -0.55 8.53 8.37 1h1hA1 ASN 39 HA 0.05 0.06 0.42 -0.75 4.76 4.53 1h1hA1 ASN 39 HB2 0.05 0.03 0.13 -0.04 2.88 3.05 1h1hA1 ASN 39 HB3 0.05 0.00 0.11 -0.04 2.79 2.91 1h1hA1 ASN 39 HD21 0.00 0.02 0.01 -0.04 7.03 7.01 1h1hA1 ASN 39 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 1h1hA1 GLN 40 H 0.08 0.18 -0.03 -0.55 8.47 8.15 1h1hA1 GLN 40 HA 0.13 0.32 0.83 -0.75 4.36 4.88 1h1hA1 GLN 40 HB2 0.05 0.06 -0.05 -0.04 2.15 2.17 1h1hA1 GLN 40 HB3 0.04 -0.08 -0.06 -0.04 2.02 1.89 1h1hA1 GLN 40 HG2 0.02 -0.03 -0.12 -0.04 2.40 2.23 1h1hA1 GLN 40 HG3 0.04 0.02 -0.49 -0.04 2.39 1.92 1h1hA1 GLN 40 HE21 0.14 -0.08 -0.13 -0.04 6.97 6.86 1h1hA1 GLN 40 HE22 0.12 -0.01 -0.27 -0.04 7.69 7.49 1h1hA1 ASN 41 H 0.04 0.52 0.29 -0.55 8.53 8.83 1h1hA1 ASN 41 HA -0.06 0.12 0.70 -0.75 4.76 4.76 1h1hA1 ASN 41 HB2 -0.15 -0.01 -0.21 -0.04 2.88 2.47 1h1hA1 ASN 41 HB3 -0.24 -0.05 -0.01 -0.04 2.79 2.44 1h1hA1 ASN 41 HD21 -1.22 0.59 0.05 -0.04 7.03 6.40 1h1hA1 ASN 41 HD22 -0.93 -0.16 -0.18 -0.04 7.74 6.42 1h1hA1 THR 42 H -0.09 0.22 0.15 -0.55 8.28 8.01 1h1hA1 THR 42 HA -0.09 0.25 1.13 -0.75 4.39 4.92 1h1hA1 THR 42 HB -0.08 -0.01 0.03 -0.04 4.32 4.22 1h1hA1 THR 42 HG23 -0.21 -0.01 -0.30 -0.04 1.22 0.66 1h1hA1 PHE 43 H -0.02 0.66 0.30 -0.55 8.34 8.74 1h1hA1 PHE 43 HA -0.13 0.22 0.86 -0.75 4.62 4.81 1h1hA1 PHE 43 HB2 -0.12 -0.04 0.11 -0.04 3.15 3.06 1h1hA1 PHE 43 HB3 -0.12 0.04 -0.19 -0.04 3.06 2.74 1h1hA1 PHE 43 HD2 -0.15 -0.06 -0.31 -0.04 7.28 6.72 1h1hA1 PHE 43 HE2 -0.22 0.05 -0.20 -0.04 7.38 6.97 1h1hA1 PHE 43 HZ -0.23 -0.01 -0.14 -0.04 7.32 6.89 1h1hA1 LEU 44 H -0.06 0.82 0.25 -0.55 8.37 8.84 1h1hA1 LEU 44 HA -0.09 0.10 0.68 -0.75 4.35 4.29 1h1hA1 LEU 44 HB2 -0.18 -0.02 0.15 -0.04 1.64 1.55 1h1hA1 LEU 44 HB3 -0.23 -0.03 -0.06 -0.04 1.64 1.28 1h1hA1 LEU 44 HG -0.25 0.14 0.01 -0.04 1.64 1.49 1h1hA1 LEU 44 HD13 -0.73 -0.03 -0.09 -0.04 0.93 0.04 1h1hA1 LEU 44 HD23 -0.18 -0.01 -0.16 -0.04 0.89 0.50 1h1hA1 ARG 45 H -0.03 0.62 0.22 -0.55 8.46 8.71 1h1hA1 ARG 45 HA -0.03 0.30 0.60 -0.75 4.34 4.46 1h1hA1 ARG 45 HB2 -0.02 0.02 0.20 -0.04 1.90 2.06 1h1hA1 ARG 45 HB3 -0.02 0.03 0.19 -0.04 1.80 1.95 1h1hA1 ARG 45 HG2 -0.04 0.20 -0.08 -0.04 1.67 1.70 1h1hA1 ARG 45 HG3 -0.03 -0.06 -0.17 -0.04 1.67 1.37 1h1hA1 ARG 45 HD2 -0.04 -0.06 -0.15 -0.04 3.22 2.93 1h1hA1 ARG 45 HD3 -0.03 -0.10 -0.09 -0.04 3.22 2.97 1h1hA1 THR 46 H -0.02 0.41 -0.08 -0.55 8.28 8.04 1h1hA1 THR 46 HA 0.02 0.13 0.53 -0.75 4.39 4.31 1h1hA1 THR 46 HB 0.03 0.13 -0.23 -0.04 4.32 4.21 1h1hA1 THR 46 HG23 -0.06 0.01 -0.28 -0.04 1.22 0.85 1h1hA1 THR 47 H 0.03 0.13 0.14 -0.55 8.28 8.04 1h1hA1 THR 47 HA 0.06 0.29 0.97 -0.75 4.39 4.95 1h1hA1 THR 47 HB 0.08 -0.03 0.12 -0.04 4.32 4.45 1h1hA1 THR 47 HG23 0.04 0.05 -0.07 -0.04 1.22 1.19 1h1hA1 PHE 48 H 0.20 0.23 0.16 -0.55 8.34 8.38 1h1hA1 PHE 48 HA 0.02 0.13 0.38 -0.75 4.62 4.39 1h1hA1 PHE 48 HB2 0.02 0.08 0.15 -0.04 3.15 3.36 1h1hA1 PHE 48 HB3 0.01 -0.03 0.11 -0.04 3.06 3.11 1h1hA1 PHE 48 HD2 -0.04 0.00 -0.08 -0.04 7.28 7.12 1h1hA1 PHE 48 HE2 -0.03 0.09 0.00 -0.04 7.38 7.40 1h1hA1 PHE 48 HZ 0.01 0.00 0.02 -0.04 7.32 7.31 1h1hA1 ALA 49 H 0.13 0.08 -0.15 -0.55 8.40 7.92 1h1hA1 ALA 49 HA -0.15 0.12 0.37 -0.75 4.34 3.93 1h1hA1 ALA 49 HB3 0.10 0.02 0.03 -0.04 1.41 1.53 1h1hA1 ASN 50 H -0.00 0.11 -0.32 -0.55 8.53 7.76 1h1hA1 ASN 50 HA -0.01 0.10 0.47 -0.75 4.76 4.56 1h1hA1 ASN 50 HB2 0.03 0.04 0.14 -0.04 2.88 3.05 1h1hA1 ASN 50 HB3 0.05 0.05 0.02 -0.04 2.79 2.87 1h1hA1 ASN 50 HD21 0.04 0.05 0.02 -0.04 7.03 7.11 1h1hA1 ASN 50 HD22 0.05 -0.00 0.07 -0.04 7.74 7.81 1h1hA1 VAL 51 H -0.11 0.35 -0.17 -0.55 8.24 7.76 1h1hA1 VAL 51 HA 0.08 0.06 0.45 -0.75 4.13 3.97 1h1hA1 VAL 51 HB -0.32 0.11 0.10 -0.04 2.12 1.97 1h1hA1 VAL 51 HG13 -0.04 -0.00 -0.11 -0.04 0.97 0.78 1h1hA1 VAL 51 HG23 -0.04 0.04 -0.06 -0.04 0.95 0.85 1h1hA1 VAL 52 H -0.38 0.44 -0.11 -0.55 8.24 7.63 1h1hA1 VAL 52 HA -0.32 0.05 0.37 -0.75 4.13 3.48 1h1hA1 VAL 52 HB -0.38 0.13 0.14 -0.04 2.12 1.96 1h1hA1 VAL 52 HG13 -0.21 0.04 -0.05 -0.04 0.97 0.72 1h1hA1 VAL 52 HG23 -0.90 0.04 0.06 -0.04 0.95 0.12 1h1hA1 ASN 53 H -0.12 0.27 -0.42 -0.55 8.53 7.70 1h1hA1 ASN 53 HA -0.08 0.06 0.42 -0.75 4.76 4.40 1h1hA1 ASN 53 HB2 -0.05 0.15 0.13 -0.04 2.88 3.06 1h1hA1 ASN 53 HB3 -0.05 -0.03 -0.04 -0.04 2.79 2.63 1h1hA1 ASN 53 HD21 0.01 -0.07 -0.05 -0.04 7.03 6.88 1h1hA1 ASN 53 HD22 -0.02 -0.06 0.01 -0.04 7.74 7.64 1h1hA1 VAL 54 H -0.07 0.30 -0.24 -0.55 8.24 7.68 1h1hA1 VAL 54 HA -0.10 -0.00 0.36 -0.75 4.13 3.63 1h1hA1 VAL 54 HB 0.01 0.18 0.07 -0.04 2.12 2.34 1h1hA1 VAL 54 HG13 -0.09 0.01 -0.32 -0.04 0.97 0.52 1h1hA1 VAL 54 HG23 -0.01 0.03 0.07 -0.04 0.95 0.99 1h1hA1 CYS 55 H -0.17 0.30 -0.50 -0.55 8.50 7.58 1h1hA1 CYS 55 HA -0.56 0.02 0.25 -0.75 4.58 3.53 1h1hA1 CYS 55 HB2 -0.20 0.38 0.07 -0.04 2.97 3.18 1h1hA1 CYS 55 HB3 -0.23 -0.06 -0.19 -0.04 2.97 2.46 1h1hA1 GLY 56 H -0.19 0.25 -0.36 -0.55 8.43 7.59 1h1hA1 GLY 56 HA2 -0.15 0.02 0.36 -0.51 4.01 3.73 1h1hA1 GLY 56 HA3 -0.10 -0.07 0.31 -0.51 4.01 3.63 1h1hA1 ASN 57 H -0.23 0.37 -0.70 -0.55 8.53 7.43 1h1hA1 ASN 57 HA -0.04 0.12 0.85 -0.75 4.76 4.93 1h1hA1 ASN 57 HB2 -0.04 -0.20 0.18 -0.04 2.88 2.77 1h1hA1 ASN 57 HB3 -0.08 -0.02 0.01 -0.04 2.79 2.67 1h1hA1 ASN 57 HD21 -0.05 0.20 0.06 -0.04 7.03 7.20 1h1hA1 ASN 57 HD22 -0.08 -0.18 0.06 -0.04 7.74 7.50 1h1hA1 GLN 58 H -0.00 0.02 0.13 -0.55 8.47 8.07 1h1hA1 GLN 58 HA 0.03 -0.03 0.40 -0.75 4.36 4.00 1h1hA1 GLN 58 HB2 -0.02 -0.06 0.17 -0.04 2.15 2.21 1h1hA1 GLN 58 HB3 -0.01 0.04 -0.06 -0.04 2.02 1.94 1h1hA1 GLN 58 HG2 -0.01 -0.03 0.08 -0.04 2.40 2.40 1h1hA1 GLN 58 HG3 -0.02 -0.04 0.04 -0.04 2.39 2.33 1h1hA1 GLN 58 HE21 -0.01 0.00 0.07 -0.04 6.97 6.99 1h1hA1 GLN 58 HE22 -0.01 -0.03 0.06 -0.04 7.69 7.67 1h1hA1 SER 59 H 0.02 0.01 0.22 -0.55 8.46 8.17 1h1hA1 SER 59 HA -0.28 0.34 0.75 -0.75 4.49 4.55 1h1hA1 SER 59 HB2 0.06 0.04 0.11 -0.04 3.95 4.12 1h1hA1 SER 59 HB3 -0.02 -0.12 0.12 -0.04 3.93 3.86 1h1hA1 ILE 60 H -0.24 0.64 0.26 -0.55 8.25 8.36 1h1hA1 ILE 60 HA -0.07 0.11 0.69 -0.75 4.18 4.15 1h1hA1 ILE 60 HB -0.06 -0.04 0.03 -0.04 1.89 1.77 1h1hA1 ILE 60 HG12 -0.13 0.18 -0.29 -0.04 1.49 1.22 1h1hA1 ILE 60 HG13 -0.09 -0.06 -0.50 -0.04 1.21 0.52 1h1hA1 ILE 60 HG23 -0.06 0.01 -0.31 -0.04 0.93 0.52 1h1hA1 ILE 60 HD13 -0.06 -0.02 -0.20 -0.04 0.88 0.56 1h1hA1 ARG 61 H -0.05 0.11 0.10 -0.55 8.46 8.07 1h1hA1 ARG 61 HA -0.04 0.20 0.71 -0.75 4.34 4.45 1h1hA1 ARG 61 HB2 -0.03 -0.07 0.08 -0.04 1.90 1.84 1h1hA1 ARG 61 HB3 -0.02 0.05 -0.00 -0.04 1.80 1.78 1h1hA1 ARG 61 HG2 -0.03 0.05 -0.12 -0.04 1.67 1.54 1h1hA1 ARG 61 HG3 -0.03 -0.08 0.00 -0.04 1.67 1.52 1h1hA1 ARG 61 HD2 -0.02 -0.08 0.00 -0.04 3.22 3.08 1h1hA1 ARG 61 HD3 -0.02 0.21 0.04 -0.04 3.22 3.41 1h1hA1 CYS 62 H -0.02 0.60 0.27 -0.55 8.50 8.81 1h1hA1 CYS 62 HA 0.01 0.09 0.35 -0.75 4.58 4.27 1h1hA1 CYS 62 HB2 0.03 0.21 0.11 -0.04 2.97 3.28 1h1hA1 CYS 62 HB3 0.08 -0.09 -0.06 -0.04 2.97 2.86 1h1hA1 PRO 63 HA -0.04 0.08 0.31 -0.51 4.44 4.27 1h1hA1 PRO 63 HB2 0.03 -0.02 -0.02 -0.04 2.28 2.24 1h1hA1 PRO 63 HB3 -0.07 0.04 -0.01 -0.04 2.02 1.94 1h1hA1 PRO 63 HG2 0.02 0.01 -0.05 -0.04 2.03 1.97 1h1hA1 PRO 63 HG3 -0.02 0.08 0.01 -0.04 2.03 2.07 1h1hA1 PRO 63 HD2 0.05 0.01 0.07 -0.04 3.68 3.78 1h1hA1 PRO 63 HD3 -0.00 0.34 0.17 -0.04 3.65 4.11 1h1hA1 HIS 64 H 0.18 0.09 -0.25 -0.55 8.41 7.88 1h1hA1 HIS 64 HA 0.03 0.14 0.56 -0.75 4.63 4.61 1h1hA1 HIS 64 HB2 0.07 -0.02 0.02 -0.04 3.26 3.30 1h1hA1 HIS 64 HB3 0.06 0.01 0.08 -0.04 3.20 3.31 1h1hA1 HIS 64 HD2 0.04 -0.02 0.04 -0.04 6.97 6.99 1h1hA1 HIS 64 HE1 0.03 -0.05 0.01 -0.04 7.75 7.69 1h1hA1 ASN 65 H 0.06 0.36 -0.63 -0.55 8.53 7.78 1h1hA1 ASN 65 HA 0.03 0.08 0.51 -0.75 4.76 4.63 1h1hA1 ASN 65 HB2 0.06 0.15 -0.15 -0.04 2.88 2.89 1h1hA1 ASN 65 HB3 0.05 -0.05 0.09 -0.04 2.79 2.83 1h1hA1 ASN 65 HD21 0.01 0.00 -0.01 -0.04 7.03 6.99 1h1hA1 ASN 65 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 1h1hA1 ARG 66 H 0.00 0.20 -0.01 -0.55 8.46 8.10 1h1hA1 ARG 66 HA -0.01 0.12 0.29 -0.75 4.34 3.99 1h1hA1 ARG 66 HB2 -0.01 -0.03 0.01 -0.04 1.90 1.83 1h1hA1 ARG 66 HB3 -0.01 -0.01 0.02 -0.04 1.80 1.76 1h1hA1 ARG 66 HG2 -0.02 0.00 -0.13 -0.04 1.67 1.48 1h1hA1 ARG 66 HG3 -0.02 0.12 -0.01 -0.04 1.67 1.72 1h1hA1 ARG 66 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.14 1h1hA1 ARG 66 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1h1hA1 THR 67 H 0.00 0.05 -0.50 -0.55 8.28 7.29 1h1hA1 THR 67 HA -0.00 0.11 0.49 -0.75 4.39 4.22 1h1hA1 THR 67 HB -0.00 0.01 0.08 -0.04 4.32 4.36 1h1hA1 THR 67 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 1h1hA1 LEU 68 H 0.00 0.46 -0.18 -0.55 8.37 8.11 1h1hA1 LEU 68 HA -0.01 0.14 0.79 -0.75 4.35 4.52 1h1hA1 LEU 68 HB2 0.01 0.15 0.22 -0.04 1.64 1.97 1h1hA1 LEU 68 HB3 -0.00 -0.09 0.01 -0.04 1.64 1.51 1h1hA1 LEU 68 HG 0.00 0.03 -0.02 -0.04 1.64 1.61 1h1hA1 LEU 68 HD13 0.00 -0.01 -0.15 -0.04 0.93 0.74 1h1hA1 LEU 68 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1h1hA1 ASN 69 H -0.02 0.22 0.07 -0.55 8.53 8.25 1h1hA1 ASN 69 HA -0.05 0.15 0.68 -0.75 4.76 4.79 1h1hA1 ASN 69 HB2 -0.02 0.04 -0.05 -0.04 2.88 2.80 1h1hA1 ASN 69 HB3 -0.02 0.01 0.13 -0.04 2.79 2.86 1h1hA1 ASN 69 HD21 -0.03 0.01 -0.04 -0.04 7.03 6.94 1h1hA1 ASN 69 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.70 1h1hA1 ASN 70 H -0.05 0.08 -0.36 -0.55 8.53 7.66 1h1hA1 ASN 70 HA -0.09 0.28 0.95 -0.75 4.76 5.14 1h1hA1 ASN 70 HB2 -0.01 -0.08 0.06 -0.04 2.88 2.81 1h1hA1 ASN 70 HB3 0.01 0.21 0.28 -0.04 2.79 3.25 1h1hA1 ASN 70 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.98 1h1hA1 ASN 70 HD22 -0.00 -0.03 -0.04 -0.04 7.74 7.63 1h1hA1 CYS 71 H -0.18 0.41 0.07 -0.55 8.50 8.26 1h1hA1 CYS 71 HA -0.11 0.27 1.04 -0.75 4.58 5.03 1h1hA1 CYS 71 HB2 -0.08 0.11 -0.21 -0.04 2.97 2.75 1h1hA1 CYS 71 HB3 -0.06 -0.02 -0.19 -0.04 2.97 2.66 1h1hA1 HIS 72 H 0.00 0.47 0.28 -0.55 8.41 8.61 1h1hA1 HIS 72 HA -0.05 0.20 0.80 -0.75 4.63 4.83 1h1hA1 HIS 72 HB2 -0.05 -0.17 -0.08 -0.04 3.26 2.93 1h1hA1 HIS 72 HB3 -0.06 0.18 -0.05 -0.04 3.20 3.22 1h1hA1 HIS 72 HD2 -0.04 -0.12 -0.12 -0.04 6.97 6.64 1h1hA1 HIS 72 HE1 -0.03 -0.09 -0.10 -0.04 7.75 7.49 1h1hA1 ARG 73 H -0.03 0.22 0.12 -0.55 8.46 8.21 1h1hA1 ARG 73 HA -0.10 0.22 1.02 -0.75 4.34 4.72 1h1hA1 ARG 73 HB2 -0.09 -0.06 -0.00 -0.04 1.90 1.70 1h1hA1 ARG 73 HB3 -0.15 0.03 0.00 -0.04 1.80 1.64 1h1hA1 ARG 73 HG2 -0.14 0.05 0.04 -0.04 1.67 1.59 1h1hA1 ARG 73 HG3 -0.07 -0.09 -0.13 -0.04 1.67 1.34 1h1hA1 ARG 73 HD2 -0.27 -0.08 -0.09 -0.04 3.22 2.74 1h1hA1 ARG 73 HD3 -0.19 -0.04 -0.07 -0.04 3.22 2.87 1h1hA1 SER 74 H -0.35 0.42 0.35 -0.55 8.46 8.33 1h1hA1 SER 74 HA -0.25 0.06 0.52 -0.75 4.49 4.07 1h1hA1 SER 74 HB2 -0.24 -0.06 0.16 -0.04 3.95 3.78 1h1hA1 SER 74 HB3 -1.29 0.01 0.19 -0.04 3.93 2.80 1h1hA1 ARG 75 H -0.16 0.08 0.20 -0.55 8.46 8.04 1h1hA1 ARG 75 HA -0.09 0.16 0.58 -0.75 4.34 4.23 1h1hA1 ARG 75 HB2 -0.31 -0.01 0.07 -0.04 1.90 1.61 1h1hA1 ARG 75 HB3 -0.22 0.04 0.11 -0.04 1.80 1.69 1h1hA1 ARG 75 HG2 -0.34 -0.02 0.12 -0.04 1.67 1.40 1h1hA1 ARG 75 HG3 -0.94 -0.00 -0.03 -0.04 1.67 0.66 1h1hA1 ARG 75 HD2 -0.60 -0.01 -0.01 -0.04 3.22 2.56 1h1hA1 ARG 75 HD3 -0.95 -0.01 -0.03 -0.04 3.22 2.19 1h1hA1 PHE 76 H 0.09 0.02 -0.01 -0.55 8.34 7.89 1h1hA1 PHE 76 HA 0.20 0.21 0.89 -0.75 4.62 5.16 1h1hA1 PHE 76 HB2 0.04 -0.05 -0.00 -0.04 3.15 3.09 1h1hA1 PHE 76 HB3 -0.00 0.13 0.02 -0.04 3.06 3.17 1h1hA1 PHE 76 HD2 0.07 0.13 -0.09 -0.04 7.28 7.36 1h1hA1 PHE 76 HE2 0.03 0.01 -0.03 -0.04 7.38 7.35 1h1hA1 PHE 76 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 1h1hA1 ARG 77 H -0.16 0.11 0.07 -0.55 8.46 7.93 1h1hA1 ARG 77 HA -0.38 0.09 0.09 -0.75 4.34 3.39 1h1hA1 ARG 77 HB2 -0.30 -0.02 0.02 -0.04 1.90 1.57 1h1hA1 ARG 77 HB3 -0.24 0.03 -0.26 -0.04 1.80 1.29 1h1hA1 ARG 77 HG2 -0.88 -0.12 -0.10 -0.04 1.67 0.52 1h1hA1 ARG 77 HG3 -1.56 0.00 -0.08 -0.04 1.67 -0.01 1h1hA1 ARG 77 HD2 -0.22 0.06 -0.11 -0.04 3.22 2.91 1h1hA1 ARG 77 HD3 -0.28 0.02 0.01 -0.04 3.22 2.93 1h1hA1 VAL 78 H 0.01 0.68 0.25 -0.55 8.24 8.63 1h1hA1 VAL 78 HA 0.04 0.20 0.95 -0.75 4.13 4.56 1h1hA1 VAL 78 HB 0.21 -0.05 -0.10 -0.04 2.12 2.14 1h1hA1 VAL 78 HG13 0.17 0.03 -0.05 -0.04 0.97 1.08 1h1hA1 VAL 78 HG23 0.06 0.02 -0.02 -0.04 0.95 0.97 1h1hA1 PRO 79 HA -0.02 0.16 0.77 -0.51 4.44 4.83 1h1hA1 PRO 79 HB2 -0.02 0.06 0.11 -0.04 2.28 2.39 1h1hA1 PRO 79 HB3 -0.02 -0.01 0.19 -0.04 2.02 2.14 1h1hA1 PRO 79 HG2 -0.01 0.13 0.24 -0.04 2.03 2.36 1h1hA1 PRO 79 HG3 -0.01 0.01 0.15 -0.04 2.03 2.14 1h1hA1 PRO 79 HD2 0.02 0.10 0.30 -0.04 3.68 4.06 1h1hA1 PRO 79 HD3 -0.01 0.11 0.16 -0.04 3.65 3.86 1h1hA1 LEU 80 H -0.05 0.58 0.43 -0.55 8.37 8.78 1h1hA1 LEU 80 HA -0.07 0.22 1.04 -0.75 4.35 4.78 1h1hA1 LEU 80 HB2 -0.28 -0.10 -0.19 -0.04 1.64 1.03 1h1hA1 LEU 80 HB3 -0.23 0.06 -0.03 -0.04 1.64 1.40 1h1hA1 LEU 80 HG -0.04 0.05 -0.24 -0.04 1.64 1.37 1h1hA1 LEU 80 HD13 -0.05 -0.03 -0.20 -0.04 0.93 0.61 1h1hA1 LEU 80 HD23 -0.03 0.04 -0.24 -0.04 0.89 0.62 1h1hA1 LEU 81 H -0.09 0.61 0.25 -0.55 8.37 8.60 1h1hA1 LEU 81 HA -0.03 0.15 0.88 -0.75 4.35 4.59 1h1hA1 LEU 81 HB2 -0.02 0.04 -0.08 -0.04 1.64 1.54 1h1hA1 LEU 81 HB3 0.06 0.01 0.11 -0.04 1.64 1.79 1h1hA1 LEU 81 HG 0.09 -0.01 -0.34 -0.04 1.64 1.34 1h1hA1 LEU 81 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 1h1hA1 LEU 81 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.65 1h1hA1 HIS 82 H 0.05 0.80 0.27 -0.55 8.41 8.98 1h1hA1 HIS 82 HA 0.01 0.14 0.88 -0.75 4.63 4.91 1h1hA1 HIS 82 HB2 0.03 0.06 0.16 -0.04 3.26 3.47 1h1hA1 HIS 82 HB3 0.03 -0.01 -0.06 -0.04 3.20 3.11 1h1hA1 HIS 82 HD2 0.01 0.14 -0.23 -0.04 6.97 6.85 1h1hA1 HIS 82 HE1 0.00 -0.02 -0.13 -0.04 7.75 7.56 1h1hA1 CYS 83 H 0.10 0.77 0.36 -0.55 8.50 9.19 1h1hA1 CYS 83 HA 0.13 0.21 0.96 -0.75 4.58 5.13 1h1hA1 CYS 83 HB2 -0.05 0.04 0.18 -0.04 2.97 3.11 1h1hA1 CYS 83 HB3 -0.10 -0.06 -0.07 -0.04 2.97 2.70 1h1hA1 ASP 84 H 0.18 0.55 0.25 -0.55 8.40 8.83 1h1hA1 ASP 84 HA 0.14 0.23 1.03 -0.75 4.63 5.28 1h1hA1 ASP 84 HB2 0.06 -0.10 0.10 -0.04 2.71 2.73 1h1hA1 ASP 84 HB3 0.03 0.10 0.01 -0.04 2.70 2.80 1h1hA1 LEU 85 H 0.05 0.61 0.28 -0.55 8.37 8.76 1h1hA1 LEU 85 HA -0.76 0.04 0.47 -0.75 4.35 3.35 1h1hA1 LEU 85 HB2 -0.18 0.22 0.08 -0.04 1.64 1.72 1h1hA1 LEU 85 HB3 -0.09 -0.01 0.14 -0.04 1.64 1.65 1h1hA1 LEU 85 HG -0.18 -0.12 -0.52 -0.04 1.64 0.78 1h1hA1 LEU 85 HD13 -0.53 0.05 -0.07 -0.04 0.93 0.34 1h1hA1 LEU 85 HD23 -0.06 0.03 -0.28 -0.04 0.89 0.54 1h1hA1 ILE 86 H -0.28 0.48 0.35 -0.55 8.25 8.26 1h1hA1 ILE 86 HA -0.07 0.17 0.76 -0.75 4.18 4.29 1h1hA1 ILE 86 HB -0.09 -0.01 0.09 -0.04 1.89 1.83 1h1hA1 ILE 86 HG12 -0.03 0.01 -0.07 -0.04 1.49 1.37 1h1hA1 ILE 86 HG13 -0.06 0.06 -0.10 -0.04 1.21 1.07 1h1hA1 ILE 86 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.72 1h1hA1 ILE 86 HD13 -0.01 -0.03 -0.21 -0.04 0.88 0.59 1h1hA1 ASN 87 H -0.14 0.08 0.10 -0.55 8.53 8.02 1h1hA1 ASN 87 HA -0.05 0.26 0.87 -0.75 4.76 5.09 1h1hA1 ASN 87 HB2 -0.05 -0.19 0.17 -0.04 2.88 2.76 1h1hA1 ASN 87 HB3 -0.05 0.03 0.10 -0.04 2.79 2.82 1h1hA1 ASN 87 HD21 -0.07 0.07 0.03 -0.04 7.03 7.02 1h1hA1 ASN 87 HD22 -0.05 -0.10 0.10 -0.04 7.74 7.65 1h1hA1 PRO 88 HA -0.04 0.07 0.52 -0.51 4.44 4.48 1h1hA1 PRO 88 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 1h1hA1 PRO 88 HB3 -0.03 0.06 -0.02 -0.04 2.02 2.00 1h1hA1 PRO 88 HG2 -0.02 -0.02 0.15 -0.04 2.03 2.11 1h1hA1 PRO 88 HG3 -0.02 0.07 0.05 -0.04 2.03 2.08 1h1hA1 PRO 88 HD2 -0.04 0.11 0.27 -0.04 3.68 3.99 1h1hA1 PRO 88 HD3 -0.05 0.26 -0.41 -0.04 3.65 3.41 1h1hA1 GLY 89 H -0.02 0.19 0.11 -0.55 8.43 8.17 1h1hA1 GLY 89 HA2 -0.00 0.01 0.33 -0.51 4.01 3.83 1h1hA1 GLY 89 HA3 -0.00 0.06 0.39 -0.51 4.01 3.95 1h1hA1 ALA 90 H -0.03 0.04 -1.52 -0.55 8.40 6.34 1h1hA1 ALA 90 HA -0.02 0.05 0.32 -0.75 4.34 3.94 1h1hA1 ALA 90 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36 1h1hA1 GLN 91 H -0.04 0.02 0.05 -0.55 8.47 7.96 1h1hA1 GLN 91 HA -0.03 -0.01 0.39 -0.75 4.36 3.96 1h1hA1 GLN 91 HB2 -0.04 0.05 0.11 -0.04 2.15 2.23 1h1hA1 GLN 91 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.03 1h1hA1 GLN 91 HG2 -0.03 -0.01 0.07 -0.04 2.40 2.39 1h1hA1 GLN 91 HG3 -0.03 -0.08 0.10 -0.04 2.39 2.34 1h1hA1 GLN 91 HE21 -0.03 -0.02 0.03 -0.04 6.97 6.92 1h1hA1 GLN 91 HE22 -0.03 -0.03 0.05 -0.04 7.69 7.64 1h1hA1 ASN 92 H -0.04 0.04 0.15 -0.55 8.53 8.13 1h1hA1 ASN 92 HA -0.08 0.18 0.36 -0.75 4.76 4.46 1h1hA1 ASN 92 HB2 -0.05 -0.08 0.09 -0.04 2.88 2.80 1h1hA1 ASN 92 HB3 -0.09 0.01 0.13 -0.04 2.79 2.80 1h1hA1 ASN 92 HD21 -0.06 0.03 0.04 -0.04 7.03 7.00 1h1hA1 ASN 92 HD22 -0.09 0.01 0.06 -0.04 7.74 7.68 1h1hA1 ILE 93 H -0.13 0.22 0.14 -0.55 8.25 7.93 1h1hA1 ILE 93 HA -0.04 0.05 0.37 -0.75 4.18 3.80 1h1hA1 ILE 93 HB -0.15 0.05 0.09 -0.04 1.89 1.84 1h1hA1 ILE 93 HG12 -0.02 0.02 0.02 -0.04 1.49 1.46 1h1hA1 ILE 93 HG13 -0.00 -0.17 -0.16 -0.04 1.21 0.84 1h1hA1 ILE 93 HG23 -0.19 0.01 -0.07 -0.04 0.93 0.65 1h1hA1 ILE 93 HD13 -0.02 0.02 -0.58 -0.04 0.88 0.26 1h1hA1 SER 94 H -0.06 -0.13 -0.92 -0.55 8.46 6.81 1h1hA1 SER 94 HA -0.02 0.27 0.80 -0.75 4.49 4.77 1h1hA1 SER 94 HB2 -0.03 0.02 0.01 -0.04 3.95 3.91 1h1hA1 SER 94 HB3 -0.05 0.04 -0.04 -0.04 3.93 3.84 1h1hA1 ASN 95 H -0.03 0.28 -0.24 -0.55 8.53 8.00 1h1hA1 ASN 95 HA -0.00 0.25 0.87 -0.75 4.76 5.13 1h1hA1 ASN 95 HB2 -0.02 -0.05 0.15 -0.04 2.88 2.91 1h1hA1 ASN 95 HB3 -0.01 0.00 0.09 -0.04 2.79 2.83 1h1hA1 ASN 95 HD21 -0.01 -0.01 -0.09 -0.04 7.03 6.88 1h1hA1 ASN 95 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.66 1h1hA1 CYS 96 H 0.03 0.22 -0.26 -0.55 8.50 7.94 1h1hA1 CYS 96 HA -0.05 0.12 0.84 -0.75 4.58 4.73 1h1hA1 CYS 96 HB2 0.12 0.02 -0.04 -0.04 2.97 3.03 1h1hA1 CYS 96 HB3 -0.10 -0.00 -0.09 -0.04 2.97 2.73 1h1hA1 ARG 97 H -0.12 0.12 0.21 -0.55 8.46 8.11 1h1hA1 ARG 97 HA 0.07 0.18 0.92 -0.75 4.34 4.75 1h1hA1 ARG 97 HB2 -0.05 -0.06 0.08 -0.04 1.90 1.83 1h1hA1 ARG 97 HB3 0.00 0.03 0.02 -0.04 1.80 1.82 1h1hA1 ARG 97 HG2 0.01 0.08 -0.38 -0.04 1.67 1.33 1h1hA1 ARG 97 HG3 -0.02 0.05 -0.08 -0.04 1.67 1.57 1h1hA1 ARG 97 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.13 1h1hA1 ARG 97 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1h1hA1 TYR 98 H 0.19 0.12 0.14 -0.55 8.29 8.19 1h1hA1 TYR 98 HA 0.01 0.33 1.01 -0.75 4.56 5.16 1h1hA1 TYR 98 HB2 0.02 -0.19 -0.24 -0.04 3.06 2.61 1h1hA1 TYR 98 HB3 0.03 0.06 -0.18 -0.04 2.98 2.85 1h1hA1 TYR 98 HD2 0.02 -0.06 -0.61 -0.04 7.15 6.46 1h1hA1 TYR 98 HE2 0.01 0.09 -0.30 -0.04 6.85 6.61 1h1hA1 ALA 99 H 0.11 0.70 0.32 -0.55 8.40 8.99 1h1hA1 ALA 99 HA 0.06 0.09 0.83 -0.75 4.34 4.56 1h1hA1 ALA 99 HB3 0.04 0.02 0.07 -0.04 1.41 1.49 1h1hA1 ASP 100 H 0.05 0.14 0.21 -0.55 8.40 8.25 1h1hA1 ASP 100 HA 0.07 0.23 0.87 -0.75 4.63 5.05 1h1hA1 ASP 100 HB2 0.03 0.00 0.17 -0.04 2.71 2.87 1h1hA1 ASP 100 HB3 0.03 0.08 0.03 -0.04 2.70 2.79 1h1hA1 ARG 101 H 0.09 0.53 0.27 -0.55 8.46 8.80 1h1hA1 ARG 101 HA 0.06 0.18 0.93 -0.75 4.34 4.76 1h1hA1 ARG 101 HB2 0.07 -0.03 -0.27 -0.04 1.90 1.63 1h1hA1 ARG 101 HB3 0.15 -0.06 0.12 -0.04 1.80 1.97 1h1hA1 ARG 101 HG2 0.10 0.11 -0.12 -0.04 1.67 1.72 1h1hA1 ARG 101 HG3 0.05 0.01 0.04 -0.04 1.67 1.73 1h1hA1 ARG 101 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 1h1hA1 ARG 101 HD3 0.02 -0.03 -0.08 -0.04 3.22 3.08 1h1hA1 PRO 102 HA 0.01 0.26 0.71 -0.51 4.44 4.92 1h1hA1 PRO 102 HB2 0.02 -0.01 0.02 -0.04 2.28 2.28 1h1hA1 PRO 102 HB3 0.01 0.06 0.17 -0.04 2.02 2.22 1h1hA1 PRO 102 HG2 0.01 0.02 0.08 -0.04 2.03 2.11 1h1hA1 PRO 102 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1h1hA1 PRO 102 HD2 0.04 0.09 0.22 -0.04 3.68 3.99 1h1hA1 PRO 102 HD3 0.03 0.18 0.17 -0.04 3.65 3.99 1h1hA1 GLY 103 H -0.01 0.50 0.42 -0.55 8.43 8.79 1h1hA1 GLY 103 HA2 0.06 0.10 0.51 -0.51 4.01 4.16 1h1hA1 GLY 103 HA3 0.11 0.03 0.29 -0.51 4.01 3.93 1h1hA1 ARG 104 H 0.03 0.22 0.08 -0.55 8.46 8.24 1h1hA1 ARG 104 HA -0.02 0.26 0.64 -0.75 4.34 4.47 1h1hA1 ARG 104 HB2 -0.03 0.07 -0.11 -0.04 1.90 1.79 1h1hA1 ARG 104 HB3 -0.03 -0.05 0.00 -0.04 1.80 1.69 1h1hA1 ARG 104 HG2 -0.10 -0.05 -0.42 -0.04 1.67 1.06 1h1hA1 ARG 104 HG3 -0.06 0.05 -0.46 -0.04 1.67 1.16 1h1hA1 ARG 104 HD2 -0.05 0.04 -0.17 -0.04 3.22 2.99 1h1hA1 ARG 104 HD3 -0.05 -0.02 -0.10 -0.04 3.22 3.02 1h1hA1 ARG 105 H -0.02 0.54 0.23 -0.55 8.46 8.66 1h1hA1 ARG 105 HA -0.18 0.06 0.45 -0.75 4.34 3.92 1h1hA1 ARG 105 HB2 0.07 0.23 0.18 -0.04 1.90 2.34 1h1hA1 ARG 105 HB3 0.02 0.08 0.11 -0.04 1.80 1.97 1h1hA1 ARG 105 HG2 0.06 -0.16 -0.41 -0.04 1.67 1.11 1h1hA1 ARG 105 HG3 0.09 0.08 -0.18 -0.04 1.67 1.62 1h1hA1 ARG 105 HD2 0.15 0.01 -0.18 -0.04 3.22 3.15 1h1hA1 ARG 105 HD3 0.10 -0.06 -0.33 -0.04 3.22 2.89 1h1hA1 PHE 106 H 0.04 0.48 0.18 -0.55 8.34 8.49 1h1hA1 PHE 106 HA 0.01 0.19 0.56 -0.75 4.62 4.61 1h1hA1 PHE 106 HB2 0.01 -0.06 0.05 -0.04 3.15 3.11 1h1hA1 PHE 106 HB3 -0.06 0.07 0.03 -0.04 3.06 3.06 1h1hA1 PHE 106 HD2 -0.00 0.07 -0.25 -0.04 7.28 7.06 1h1hA1 PHE 106 HE2 0.07 0.16 -0.19 -0.04 7.38 7.38 1h1hA1 PHE 106 HZ 0.06 -0.01 -0.02 -0.04 7.32 7.30 1h1hA1 TYR 107 H -0.16 0.18 0.30 -0.55 8.29 8.05 1h1hA1 TYR 107 HA 0.07 0.23 1.07 -0.75 4.56 5.18 1h1hA1 TYR 107 HB2 0.02 0.03 0.05 -0.04 3.06 3.11 1h1hA1 TYR 107 HB3 0.03 0.05 -0.10 -0.04 2.98 2.92 1h1hA1 TYR 107 HD2 0.04 0.04 -0.18 -0.04 7.15 7.01 1h1hA1 TYR 107 HE2 0.02 0.02 -0.06 -0.04 6.85 6.79 1h1hA1 VAL 108 H 0.17 0.62 0.31 -0.55 8.24 8.79 1h1hA1 VAL 108 HA 0.03 0.38 1.04 -0.75 4.13 4.83 1h1hA1 VAL 108 HB 0.06 -0.13 0.11 -0.04 2.12 2.13 1h1hA1 VAL 108 HG13 0.01 0.00 -0.27 -0.04 0.97 0.67 1h1hA1 VAL 108 HG23 0.02 0.00 -0.27 -0.04 0.95 0.66 1h1hA1 VAL 109 H 0.11 0.62 0.30 -0.55 8.24 8.71 1h1hA1 VAL 109 HA 0.03 0.14 1.25 -0.75 4.13 4.79 1h1hA1 VAL 109 HB -0.14 0.03 0.04 -0.04 2.12 2.01 1h1hA1 VAL 109 HG13 0.21 -0.03 -0.15 -0.04 0.97 0.97 1h1hA1 VAL 109 HG23 0.09 0.03 -0.09 -0.04 0.95 0.93 1h1hA1 ALA 110 H 0.00 0.54 0.38 -0.55 8.40 8.78 1h1hA1 ALA 110 HA 0.03 0.30 0.86 -0.75 4.34 4.78 1h1hA1 ALA 110 HB3 0.08 -0.03 0.02 -0.04 1.41 1.44 1h1hA1 CYS 111 H 0.09 0.65 0.32 -0.55 8.50 9.02 1h1hA1 CYS 111 HA -0.04 0.09 1.08 -0.75 4.58 4.95 1h1hA1 CYS 111 HB2 0.08 0.08 -0.04 -0.04 2.97 3.05 1h1hA1 CYS 111 HB3 -0.04 0.03 -0.19 -0.04 2.97 2.73 1h1hA1 ASP 112 H 0.00 0.60 0.29 -0.55 8.40 8.74 1h1hA1 ASP 112 HA 0.03 0.15 0.76 -0.75 4.63 4.82 1h1hA1 ASP 112 HB2 0.03 -0.04 -0.26 -0.04 2.71 2.40 1h1hA1 ASP 112 HB3 0.03 0.05 -0.05 -0.04 2.70 2.68 1h1hA1 ASN 113 H 0.03 0.08 0.17 -0.55 8.53 8.26 1h1hA1 ASN 113 HA 0.03 0.19 0.63 -0.75 4.76 4.86 1h1hA1 ASN 113 HB2 0.03 -0.06 0.13 -0.04 2.88 2.94 1h1hA1 ASN 113 HB3 0.03 0.10 0.10 -0.04 2.79 2.98 1h1hA1 ASN 113 HD21 0.02 0.00 0.04 -0.04 7.03 7.05 1h1hA1 ASN 113 HD22 0.02 -0.02 0.08 -0.04 7.74 7.77 1h1hA1 ARG 114 H 0.05 0.58 0.31 -0.55 8.46 8.86 1h1hA1 ARG 114 HA 0.08 -0.08 0.36 -0.75 4.34 3.95 1h1hA1 ARG 114 HB2 0.10 -0.15 0.06 -0.04 1.90 1.87 1h1hA1 ARG 114 HB3 0.10 0.20 0.05 -0.04 1.80 2.11 1h1hA1 ARG 114 HG2 0.05 -0.04 0.04 -0.04 1.67 1.67 1h1hA1 ARG 114 HG3 0.05 -0.01 -0.46 -0.04 1.67 1.21 1h1hA1 ARG 114 HD2 0.07 0.04 -0.35 -0.04 3.22 2.94 1h1hA1 ARG 114 HD3 0.07 0.11 -0.22 -0.04 3.22 3.14 1h1hA1 ASP 115 H 0.07 -0.02 0.18 -0.55 8.40 8.08 1h1hA1 ASP 115 HA 0.04 0.23 0.64 -0.75 4.63 4.78 1h1hA1 ASP 115 HB2 0.06 -0.01 0.16 -0.04 2.71 2.87 1h1hA1 ASP 115 HB3 0.06 -0.13 0.13 -0.04 2.70 2.72 1h1hA1 PRO 116 HA 0.02 0.14 0.38 -0.51 4.44 4.47 1h1hA1 PRO 116 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 1h1hA1 PRO 116 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1h1hA1 PRO 116 HG2 0.01 -0.02 0.08 -0.04 2.03 2.06 1h1hA1 PRO 116 HG3 0.01 0.06 0.08 -0.04 2.03 2.15 1h1hA1 PRO 116 HD2 0.02 0.04 0.25 -0.04 3.68 3.96 1h1hA1 PRO 116 HD3 0.02 0.19 0.19 -0.04 3.65 4.02 1h1hA1 ARG 117 H 0.03 -0.01 -0.35 -0.55 8.46 7.58 1h1hA1 ARG 117 HA 0.02 0.15 0.50 -0.75 4.34 4.25 1h1hA1 ARG 117 HB2 0.03 -0.10 0.01 -0.04 1.90 1.80 1h1hA1 ARG 117 HB3 0.03 0.01 0.06 -0.04 1.80 1.86 1h1hA1 ARG 117 HG2 0.01 0.04 0.00 -0.04 1.67 1.68 1h1hA1 ARG 117 HG3 0.01 -0.05 -0.03 -0.04 1.67 1.55 1h1hA1 ARG 117 HD2 -0.00 0.05 -0.02 -0.04 3.22 3.21 1h1hA1 ARG 117 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 1h1hA1 ASP 118 H 0.05 0.38 -0.36 -0.55 8.40 7.93 1h1hA1 ASP 118 HA 0.05 0.02 0.56 -0.75 4.63 4.50 1h1hA1 ASP 118 HB2 0.08 0.22 0.08 -0.04 2.71 3.05 1h1hA1 ASP 118 HB3 0.11 0.03 0.10 -0.04 2.70 2.90 1h1hA1 SER 119 H 0.06 0.01 0.14 -0.55 8.46 8.13 1h1hA1 SER 119 HA 0.01 0.17 0.48 -0.75 4.49 4.40 1h1hA1 SER 119 HB2 0.01 0.05 0.13 -0.04 3.95 4.10 1h1hA1 SER 119 HB3 0.09 -0.03 0.16 -0.04 3.93 4.11 1h1hA1 PRO 120 HA 0.02 0.16 0.33 -0.51 4.44 4.43 1h1hA1 PRO 120 HB2 -0.01 0.01 0.01 -0.04 2.28 2.24 1h1hA1 PRO 120 HB3 0.00 0.08 0.08 -0.04 2.02 2.13 1h1hA1 PRO 120 HG2 -0.03 -0.02 0.00 -0.04 2.03 1.94 1h1hA1 PRO 120 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1h1hA1 PRO 120 HD2 -0.02 -0.00 0.23 -0.04 3.68 3.85 1h1hA1 PRO 120 HD3 0.00 0.29 0.20 -0.04 3.65 4.10 1h1hA1 ARG 121 H -0.10 -0.01 -0.47 -0.55 8.46 7.34 1h1hA1 ARG 121 HA -0.14 0.07 0.33 -0.75 4.34 3.84 1h1hA1 ARG 121 HB2 -0.23 -0.03 0.05 -0.04 1.90 1.64 1h1hA1 ARG 121 HB3 -0.66 -0.02 -0.04 -0.04 1.80 1.04 1h1hA1 ARG 121 HG2 -0.51 0.04 -0.07 -0.04 1.67 1.09 1h1hA1 ARG 121 HG3 -0.21 0.00 0.03 -0.04 1.67 1.45 1h1hA1 ARG 121 HD2 -0.61 -0.02 -0.05 -0.04 3.22 2.50 1h1hA1 ARG 121 HD3 -0.17 -0.00 -0.02 -0.04 3.22 2.99 1h1hA1 TYR 122 H -0.02 0.22 -0.35 -0.55 8.29 7.59 1h1hA1 TYR 122 HA 0.04 0.23 0.92 -0.75 4.56 5.00 1h1hA1 TYR 122 HB2 0.14 -0.04 0.07 -0.04 3.06 3.19 1h1hA1 TYR 122 HB3 0.09 0.15 -0.05 -0.04 2.98 3.13 1h1hA1 TYR 122 HD2 0.13 0.05 -0.04 -0.04 7.15 7.26 1h1hA1 TYR 122 HE2 0.12 -0.01 -0.05 -0.04 6.85 6.87 1h1hA1 PRO 123 HA 0.06 0.07 0.44 -0.51 4.44 4.50 1h1hA1 PRO 123 HB2 0.04 -0.00 -0.01 -0.04 2.28 2.26 1h1hA1 PRO 123 HB3 0.04 0.05 0.07 -0.04 2.02 2.14 1h1hA1 PRO 123 HG2 0.06 -0.03 0.10 -0.04 2.03 2.12 1h1hA1 PRO 123 HG3 0.04 0.04 0.07 -0.04 2.03 2.14 1h1hA1 PRO 123 HD2 0.14 0.10 0.28 -0.04 3.68 4.16 1h1hA1 PRO 123 HD3 0.05 0.26 0.03 -0.04 3.65 3.95 1h1hA1 VAL 124 H 0.08 0.18 -0.11 -0.55 8.24 7.84 1h1hA1 VAL 124 HA 0.03 0.23 0.91 -0.75 4.13 4.55 1h1hA1 VAL 124 HB -0.02 -0.01 -0.01 -0.04 2.12 2.04 1h1hA1 VAL 124 HG13 -0.02 0.01 -0.28 -0.04 0.97 0.64 1h1hA1 VAL 124 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.71 1h1hA1 VAL 125 H 0.02 0.64 0.20 -0.55 8.24 8.55 1h1hA1 VAL 125 HA -0.09 0.20 0.91 -0.75 4.13 4.39 1h1hA1 VAL 125 HB 0.18 0.05 0.03 -0.04 2.12 2.34 1h1hA1 VAL 125 HG13 0.23 -0.01 -0.24 -0.04 0.97 0.91 1h1hA1 VAL 125 HG23 0.09 -0.03 -0.15 -0.04 0.95 0.82 1h1hA1 PRO 126 HA -0.27 0.20 0.63 -0.51 4.44 4.49 1h1hA1 PRO 126 HB2 -1.29 0.01 -0.08 -0.04 2.28 0.89 1h1hA1 PRO 126 HB3 -0.42 0.06 -0.05 -0.04 2.02 1.57 1h1hA1 PRO 126 HG2 -0.32 0.02 0.09 -0.04 2.03 1.78 1h1hA1 PRO 126 HG3 -0.55 -0.00 -0.01 -0.04 2.03 1.42 1h1hA1 PRO 126 HD2 -0.28 0.05 0.20 -0.04 3.68 3.62 1h1hA1 PRO 126 HD3 -0.43 0.15 0.06 -0.04 3.65 3.39 1h1hA1 VAL 127 H -0.20 0.62 0.39 -0.55 8.24 8.49 1h1hA1 VAL 127 HA 0.01 0.21 0.85 -0.75 4.13 4.44 1h1hA1 VAL 127 HB 0.09 -0.04 0.02 -0.04 2.12 2.15 1h1hA1 VAL 127 HG13 0.04 -0.01 -0.31 -0.04 0.97 0.65 1h1hA1 VAL 127 HG23 0.03 0.02 -0.19 -0.04 0.95 0.78 1h1hA1 HIS 128 H -0.15 0.23 0.24 -0.55 8.41 8.18 1h1hA1 HIS 128 HA 0.23 0.15 0.60 -0.75 4.63 4.85 1h1hA1 HIS 128 HB2 0.08 0.15 -0.24 -0.04 3.26 3.21 1h1hA1 HIS 128 HB3 0.03 -0.10 -0.04 -0.04 3.20 3.04 1h1hA1 HIS 128 HD2 0.03 -0.11 -0.24 -0.04 6.97 6.61 1h1hA1 HIS 128 HE1 0.04 0.02 -0.00 -0.04 7.75 7.75 1h1hA1 LEU 129 H -0.35 0.25 0.09 -0.55 8.37 7.81 1h1hA1 LEU 129 HA -0.07 0.11 0.80 -0.75 4.35 4.43 1h1hA1 LEU 129 HB2 -0.37 0.02 0.03 -0.04 1.64 1.28 1h1hA1 LEU 129 HB3 -0.63 0.03 0.16 -0.04 1.64 1.16 1h1hA1 LEU 129 HG -0.22 -0.02 -0.28 -0.04 1.64 1.08 1h1hA1 LEU 129 HD13 -0.04 0.03 -0.07 -0.04 0.93 0.80 1h1hA1 LEU 129 HD23 -0.44 0.01 -0.08 -0.04 0.89 0.35 1h1hA1 ASP 130 H -0.07 0.50 0.34 -0.55 8.40 8.62 1h1hA1 ASP 130 HA -0.08 0.07 0.46 -0.75 4.63 4.33 1h1hA1 ASP 130 HB2 0.09 -0.04 -0.03 -0.04 2.71 2.69 1h1hA1 ASP 130 HB3 0.06 0.07 0.06 -0.04 2.70 2.85 1h1hA1 THR 131 H 0.03 0.35 0.21 -0.55 8.28 8.31 1h1hA1 THR 131 HA 0.01 0.12 0.33 -0.75 4.39 4.09 1h1hA1 THR 131 HB 0.28 0.19 -0.18 -0.04 4.32 4.57 1h1hA1 THR 131 HG23 0.11 -0.03 -0.32 -0.04 1.22 0.94 1h1hA1 THR 132 H 0.09 0.27 0.15 -0.55 8.28 8.25 1h1hA1 THR 132 HA 0.14 0.24 0.95 -0.75 4.39 4.96 1h1hA1 THR 132 HB 0.12 0.06 -0.03 -0.04 4.32 4.43 1h1hA1 THR 132 HG23 0.07 -0.01 -0.20 -0.04 1.22 1.04 1h1hA1 ILE 133 H 0.17 0.55 0.04 -0.55 8.25 8.47 1h1hA1 ILE 133 HA 0.10 0.29 0.78 -0.75 4.18 4.59 1h1hA1 ILE 133 HB 0.11 0.03 0.02 -0.04 1.89 2.01 1h1hA1 ILE 133 HG12 0.20 -0.01 -0.12 -0.04 1.49 1.52 1h1hA1 ILE 133 HG13 0.39 -0.06 0.04 -0.04 1.21 1.54 1h1hA1 ILE 133 HG23 0.07 0.01 -0.33 -0.04 0.93 0.63 1h1hA1 ILE 133 HD13 -0.04 0.02 -0.07 -0.04 0.88 0.75