============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 27 1.000 3.005 14.490 15.057 -99.200 -91.000 PHE 29 1.000 2.520 8.453 12.641 -99.200 -91.000 TYR 32 0.840 1.463 16.967 10.310 -99.200 -91.000 TRP 36 1.040 12.240 5.421 10.877 -99.200 -91.000 TRP6 36 1.020 12.581 5.289 13.219 -99.200 -91.000 TRP 47 1.040 15.691 10.967 4.481 -99.200 -91.000 TRP6 47 1.020 15.622 10.112 2.273 -99.200 -91.000 TYR 56 0.840 3.473 6.927 -4.004 -99.200 -91.000 TYR 58 0.840 8.775 9.115 -1.696 -99.200 -91.000 TYR 59 0.840 13.030 2.845 1.817 -99.200 -91.000 PHE 67 1.000 19.151 1.094 6.761 -99.200 -91.000 TYR 79 0.840 5.697 -0.065 13.455 -99.200 -91.000 TYR 93 0.840 19.786 3.755 12.769 -99.200 -91.000 TYR 94 0.840 18.924 11.621 16.441 -99.200 -91.000 PHE 98 1.000 13.270 15.605 7.974 -99.200 -91.000 TRP 100 1.040 5.886 25.096 7.129 -99.200 -91.000 TRP6 100 1.020 5.806 23.838 5.145 -99.200 -91.000 TYR 104 0.840 9.989 16.305 19.172 -99.200 -91.000 TRP 105 1.040 14.719 16.063 13.556 -99.200 -91.000 TRP6 105 1.020 16.782 15.324 12.669 -99.200 -91.000 TYR 124 0.840 34.372 -0.156 40.442 -99.200 -91.000 TYR 143 0.840 29.603 1.955 29.680 -99.200 -91.000 PHE 144 1.000 29.782 -3.474 23.100 -99.200 -91.000 TRP 152 1.040 26.961 13.256 39.908 -99.200 -91.000 TRP6 152 1.020 28.193 12.062 41.538 -99.200 -91.000 HIS 163 0.900 32.211 19.946 34.400 -99.200 -91.000 PHE 165 1.000 35.414 14.423 33.020 -99.200 -91.000 TYR 174 0.840 32.133 2.027 24.208 -99.200 -91.000 HIS 198 0.900 24.871 -0.917 29.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h3pH1 GLU 1 HA -0.07 -0.09 0.22 -0.75 4.29 3.59 1h3pH1 GLU 1 HB2 -0.12 0.14 -0.05 -0.04 2.09 2.03 1h3pH1 GLU 1 HB3 -0.06 -0.05 0.07 -0.04 1.99 1.91 1h3pH1 GLU 1 HG2 -0.03 -0.01 -0.00 -0.04 2.34 2.25 1h3pH1 GLU 1 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.26 1h3pH1 VAL 2 H -0.21 0.03 0.10 -0.55 8.24 7.62 1h3pH1 VAL 2 HA -0.04 0.10 0.73 -0.75 4.13 4.18 1h3pH1 VAL 2 HB -0.20 -0.03 -0.05 -0.04 2.12 1.79 1h3pH1 VAL 2 HG13 -0.31 -0.00 0.02 -0.04 0.97 0.64 1h3pH1 VAL 2 HG23 -0.54 -0.02 -0.25 -0.04 0.95 0.10 1h3pH1 GLN 3 H 0.03 0.77 0.42 -0.55 8.47 9.14 1h3pH1 GLN 3 HA -0.14 0.09 0.77 -0.75 4.36 4.33 1h3pH1 GLN 3 HB2 -0.02 0.02 -0.05 -0.04 2.15 2.06 1h3pH1 GLN 3 HB3 0.02 -0.05 -0.11 -0.04 2.02 1.84 1h3pH1 GLN 3 HG2 0.02 -0.04 0.01 -0.04 2.40 2.34 1h3pH1 GLN 3 HG3 -0.06 0.16 -0.32 -0.04 2.39 2.13 1h3pH1 GLN 3 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 1h3pH1 GLN 3 HE22 0.04 -0.03 -0.06 -0.04 7.69 7.59 1h3pH1 LEU 4 H 0.39 0.23 0.02 -0.55 8.37 8.46 1h3pH1 LEU 4 HA 0.07 0.31 0.85 -0.75 4.35 4.82 1h3pH1 LEU 4 HB2 0.23 -0.04 0.07 -0.04 1.64 1.86 1h3pH1 LEU 4 HB3 0.02 -0.06 -0.03 -0.04 1.64 1.53 1h3pH1 LEU 4 HG 0.34 -0.05 -0.46 -0.04 1.64 1.43 1h3pH1 LEU 4 HD13 0.09 -0.02 -0.30 -0.04 0.93 0.66 1h3pH1 LEU 4 HD23 0.19 0.02 -0.13 -0.04 0.89 0.93 1h3pH1 VAL 5 H 0.01 0.67 0.19 -0.55 8.24 8.57 1h3pH1 VAL 5 HA 0.07 0.09 1.08 -0.75 4.13 4.62 1h3pH1 VAL 5 HB 0.01 -0.02 0.20 -0.04 2.12 2.28 1h3pH1 VAL 5 HG13 0.04 0.03 -0.04 -0.04 0.97 0.96 1h3pH1 VAL 5 HG23 0.04 0.02 -0.09 -0.04 0.95 0.89 1h3pH1 GLU 6 H 0.09 0.08 0.20 -0.55 8.60 8.43 1h3pH1 GLU 6 HA 0.16 0.31 1.12 -0.75 4.29 5.13 1h3pH1 GLU 6 HB2 0.41 0.09 0.09 -0.04 2.09 2.63 1h3pH1 GLU 6 HB3 0.26 -0.08 0.03 -0.04 1.99 2.15 1h3pH1 GLU 6 HG2 0.13 0.05 -0.10 -0.04 2.34 2.38 1h3pH1 GLU 6 HG3 0.24 0.19 0.06 -0.04 2.34 2.79 1h3pH1 SER 7 H 0.16 0.71 0.47 -0.55 8.46 9.25 1h3pH1 SER 7 HA 0.04 0.08 0.62 -0.75 4.49 4.47 1h3pH1 SER 7 HB2 0.02 -0.07 0.16 -0.04 3.95 4.03 1h3pH1 SER 7 HB3 0.04 0.11 -0.12 -0.04 3.93 3.92 1h3pH1 GLY 8 H 0.00 0.20 0.19 -0.55 8.43 8.28 1h3pH1 GLY 8 HA2 -0.01 0.04 0.39 -0.51 4.01 3.92 1h3pH1 GLY 8 HA3 -0.01 0.21 0.79 -0.51 4.01 4.50 1h3pH1 GLY 9 H -0.02 -0.10 -0.21 -0.55 8.43 7.55 1h3pH1 GLY 9 HA2 -0.10 0.11 0.40 -0.51 4.01 3.90 1h3pH1 GLY 9 HA3 -0.06 0.03 0.17 -0.51 4.01 3.65 1h3pH1 GLY 10 H -0.06 0.22 0.40 -0.55 8.43 8.44 1h3pH1 GLY 10 HA2 -0.06 0.00 0.32 -0.51 4.01 3.76 1h3pH1 GLY 10 HA3 -0.05 0.21 0.86 -0.51 4.01 4.52 1h3pH1 LEU 11 H -0.02 0.14 0.18 -0.55 8.37 8.12 1h3pH1 LEU 11 HA 0.01 0.23 0.72 -0.75 4.35 4.56 1h3pH1 LEU 11 HB2 0.03 -0.08 0.09 -0.04 1.64 1.65 1h3pH1 LEU 11 HB3 0.06 -0.00 0.16 -0.04 1.64 1.81 1h3pH1 LEU 11 HG 0.11 0.02 -0.27 -0.04 1.64 1.46 1h3pH1 LEU 11 HD13 0.22 0.04 -0.04 -0.04 0.93 1.11 1h3pH1 LEU 11 HD23 0.34 0.06 -0.24 -0.04 0.89 1.01 1h3pH1 VAL 12 H 0.03 0.64 0.41 -0.55 8.24 8.78 1h3pH1 VAL 12 HA 0.00 0.10 0.79 -0.75 4.13 4.27 1h3pH1 VAL 12 HB -0.04 0.06 -0.27 -0.04 2.12 1.82 1h3pH1 VAL 12 HG13 -0.03 -0.01 -0.25 -0.04 0.97 0.63 1h3pH1 VAL 12 HG23 -0.04 0.05 -0.16 -0.04 0.95 0.75 1h3pH1 LYS 13 H 0.00 0.09 0.14 -0.55 8.42 8.10 1h3pH1 LYS 13 HA 0.02 0.23 0.41 -0.75 4.32 4.23 1h3pH1 LYS 13 HB2 -0.01 -0.07 0.14 -0.04 1.87 1.89 1h3pH1 LYS 13 HB3 -0.00 0.05 0.03 -0.04 1.79 1.83 1h3pH1 LYS 13 HG2 0.02 0.12 0.11 -0.04 1.46 1.67 1h3pH1 LYS 13 HG3 0.01 -0.03 0.09 -0.04 1.46 1.50 1h3pH1 LYS 13 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.65 1h3pH1 LYS 13 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.65 1h3pH1 LYS 13 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 1h3pH1 LYS 13 HE3 -0.00 -0.06 0.03 -0.04 2.99 2.92 1h3pH1 PRO 14 HA -0.00 0.30 0.33 -0.51 4.44 4.56 1h3pH1 PRO 14 HB2 -0.00 0.00 -0.05 -0.04 2.28 2.19 1h3pH1 PRO 14 HB3 0.01 -0.05 0.08 -0.04 2.02 2.02 1h3pH1 PRO 14 HG2 0.01 -0.02 -0.00 -0.04 2.03 1.98 1h3pH1 PRO 14 HG3 0.02 0.05 -0.09 -0.04 2.03 1.97 1h3pH1 PRO 14 HD2 0.01 0.08 0.05 -0.04 3.68 3.78 1h3pH1 PRO 14 HD3 0.03 0.14 -0.22 -0.04 3.65 3.55 1h3pH1 GLY 15 H -0.02 0.56 0.02 -0.55 8.43 8.44 1h3pH1 GLY 15 HA2 -0.04 -0.07 0.20 -0.51 4.01 3.59 1h3pH1 GLY 15 HA3 -0.03 0.01 0.33 -0.51 4.01 3.81 1h3pH1 GLY 16 H -0.03 0.33 -0.90 -0.55 8.43 7.28 1h3pH1 GLY 16 HA2 -0.04 0.03 0.47 -0.51 4.01 3.96 1h3pH1 GLY 16 HA3 -0.04 0.13 0.27 -0.51 4.01 3.85 1h3pH1 SER 17 H -0.06 0.19 0.20 -0.55 8.46 8.25 1h3pH1 SER 17 HA -0.12 0.31 1.05 -0.75 4.49 4.97 1h3pH1 SER 17 HB2 -0.07 -0.05 0.08 -0.04 3.95 3.87 1h3pH1 SER 17 HB3 -0.10 0.04 0.06 -0.04 3.93 3.89 1h3pH1 LEU 18 H -0.15 0.62 0.35 -0.55 8.37 8.65 1h3pH1 LEU 18 HA -0.10 0.12 0.73 -0.75 4.35 4.35 1h3pH1 LEU 18 HB2 -0.12 0.03 -0.31 -0.04 1.64 1.19 1h3pH1 LEU 18 HB3 -0.19 -0.06 -0.04 -0.04 1.64 1.32 1h3pH1 LEU 18 HG -0.13 -0.00 -0.15 -0.04 1.64 1.31 1h3pH1 LEU 18 HD13 -0.08 0.05 0.00 -0.04 0.93 0.87 1h3pH1 LEU 18 HD23 -0.18 -0.02 -0.12 -0.04 0.89 0.53 1h3pH1 LYS 19 H -0.09 0.25 0.12 -0.55 8.42 8.14 1h3pH1 LYS 19 HA -0.12 0.21 1.09 -0.75 4.32 4.74 1h3pH1 LYS 19 HB2 -0.08 -0.05 0.01 -0.04 1.87 1.71 1h3pH1 LYS 19 HB3 -0.05 0.00 0.13 -0.04 1.79 1.83 1h3pH1 LYS 19 HG2 -0.07 0.02 -0.06 -0.04 1.46 1.31 1h3pH1 LYS 19 HG3 -0.09 -0.04 -0.06 -0.04 1.46 1.23 1h3pH1 LYS 19 HD2 -0.01 0.02 -0.23 -0.04 1.69 1.43 1h3pH1 LYS 19 HD3 -0.01 -0.02 -0.15 -0.04 1.68 1.47 1h3pH1 LYS 19 HE2 -0.16 -0.01 -0.07 -0.04 2.99 2.71 1h3pH1 LYS 19 HE3 -0.40 -0.02 -0.11 -0.04 2.99 2.42 1h3pH1 LEU 20 H -0.22 0.69 0.30 -0.55 8.37 8.58 1h3pH1 LEU 20 HA -0.10 0.20 0.68 -0.75 4.35 4.39 1h3pH1 LEU 20 HB2 -0.73 -0.03 0.13 -0.04 1.64 0.96 1h3pH1 LEU 20 HB3 -0.50 -0.01 -0.00 -0.04 1.64 1.09 1h3pH1 LEU 20 HG -0.47 0.03 -0.08 -0.04 1.64 1.08 1h3pH1 LEU 20 HD13 -0.60 -0.01 -0.08 -0.04 0.93 0.20 1h3pH1 LEU 20 HD23 -0.21 0.01 -0.28 -0.04 0.89 0.36 1h3pH1 SER 21 H 0.13 0.61 0.43 -0.55 8.46 9.09 1h3pH1 SER 21 HA 0.35 0.25 1.04 -0.75 4.49 5.38 1h3pH1 SER 21 HB2 0.44 0.00 -0.02 -0.04 3.95 4.34 1h3pH1 SER 21 HB3 0.18 0.04 -0.04 -0.04 3.93 4.07 1h3pH1 CYS 22 H -0.05 0.50 0.34 -0.55 8.50 8.75 1h3pH1 CYS 22 HA 0.05 0.25 0.94 -0.75 4.58 5.07 1h3pH1 CYS 22 HB2 -0.20 0.01 -0.21 -0.04 2.97 2.53 1h3pH1 CYS 22 HB3 -0.23 -0.07 0.10 -0.04 2.97 2.72 1h3pH1 ALA 23 H -0.05 0.81 0.29 -0.55 8.40 8.90 1h3pH1 ALA 23 HA -0.22 0.18 0.97 -0.75 4.34 4.52 1h3pH1 ALA 23 HB3 -0.07 -0.00 0.13 -0.04 1.41 1.43 1h3pH1 ALA 24 H -0.45 0.69 0.48 -0.55 8.40 8.57 1h3pH1 ALA 24 HA -0.06 0.22 0.92 -0.75 4.34 4.67 1h3pH1 ALA 24 HB3 -0.56 -0.03 0.06 -0.04 1.41 0.84 1h3pH1 SER 25 H 0.07 0.47 0.42 -0.55 8.46 8.87 1h3pH1 SER 25 HA -0.11 0.04 0.66 -0.75 4.49 4.33 1h3pH1 SER 25 HB2 -0.04 -0.03 0.13 -0.04 3.95 3.97 1h3pH1 SER 25 HB3 -0.06 0.07 -0.35 -0.04 3.93 3.55 1h3pH1 GLY 26 H -0.01 0.16 0.18 -0.55 8.43 8.21 1h3pH1 GLY 26 HA2 0.02 0.08 0.32 -0.51 4.01 3.92 1h3pH1 GLY 26 HA3 0.06 0.26 0.78 -0.51 4.01 4.59 1h3pH1 PHE 27 H -0.02 0.19 -0.07 -0.55 8.34 7.89 1h3pH1 PHE 27 HA -0.02 0.15 0.50 -0.75 4.62 4.49 1h3pH1 PHE 27 HB2 -0.14 -0.05 0.00 -0.04 3.15 2.93 1h3pH1 PHE 27 HB3 -0.12 0.18 -0.28 -0.04 3.06 2.80 1h3pH1 PHE 27 HD2 -0.29 0.01 -0.36 -0.04 7.28 6.60 1h3pH1 PHE 27 HE2 -0.10 0.05 -0.13 -0.04 7.38 7.16 1h3pH1 PHE 27 HZ 0.09 0.03 -0.12 -0.04 7.32 7.28 1h3pH1 THR 28 H 0.21 0.21 0.02 -0.55 8.28 8.18 1h3pH1 THR 28 HA -0.04 0.16 0.59 -0.75 4.39 4.34 1h3pH1 THR 28 HB 0.18 0.00 0.19 -0.04 4.32 4.66 1h3pH1 THR 28 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 1h3pH1 PHE 29 H -0.43 0.59 0.04 -0.55 8.34 7.99 1h3pH1 PHE 29 HA -0.54 0.03 0.20 -0.75 4.62 3.56 1h3pH1 PHE 29 HB2 -0.70 0.04 0.03 -0.04 3.15 2.48 1h3pH1 PHE 29 HB3 -0.31 0.02 0.11 -0.04 3.06 2.83 1h3pH1 PHE 29 HD2 -0.10 -0.00 -0.08 -0.04 7.28 7.05 1h3pH1 PHE 29 HE2 -0.08 -0.06 -0.26 -0.04 7.38 6.95 1h3pH1 PHE 29 HZ -0.08 0.01 -0.28 -0.04 7.32 6.92 1h3pH1 SER 30 H -0.01 0.08 -0.34 -0.55 8.46 7.64 1h3pH1 SER 30 HA -0.35 0.16 0.47 -0.75 4.49 4.03 1h3pH1 SER 30 HB2 -0.05 0.00 0.13 -0.04 3.95 3.99 1h3pH1 SER 30 HB3 0.01 0.03 0.12 -0.04 3.93 4.05 1h3pH1 SER 31 H 0.02 0.85 -0.25 -0.55 8.46 8.55 1h3pH1 SER 31 HA -0.19 0.11 0.72 -0.75 4.49 4.38 1h3pH1 SER 31 HB2 -0.01 0.18 0.14 -0.04 3.95 4.22 1h3pH1 SER 31 HB3 -0.59 -0.07 0.11 -0.04 3.93 3.34 1h3pH1 TYR 32 H -0.05 0.50 -0.26 -0.55 8.29 7.93 1h3pH1 TYR 32 HA -0.07 0.08 0.91 -0.75 4.56 4.72 1h3pH1 TYR 32 HB2 0.10 0.08 -0.09 -0.04 3.06 3.11 1h3pH1 TYR 32 HB3 -0.02 -0.02 -0.04 -0.04 2.98 2.86 1h3pH1 TYR 32 HD2 0.01 0.00 -0.20 -0.04 7.15 6.92 1h3pH1 TYR 32 HE2 -0.03 -0.09 -0.11 -0.04 6.85 6.58 1h3pH1 ALA 33 H 0.03 0.08 0.14 -0.55 8.40 8.11 1h3pH1 ALA 33 HA -0.02 0.21 0.56 -0.75 4.34 4.34 1h3pH1 ALA 33 HB3 0.03 -0.03 0.04 -0.04 1.41 1.40 1h3pH1 MET 34 H -0.04 0.40 0.26 -0.55 8.47 8.54 1h3pH1 MET 34 HA -0.15 0.18 1.02 -0.75 4.52 4.81 1h3pH1 MET 34 HB2 -0.03 -0.03 0.06 -0.04 2.15 2.11 1h3pH1 MET 34 HB3 -0.13 0.04 0.02 -0.04 2.03 1.92 1h3pH1 MET 34 HG2 -0.12 0.16 -0.26 -0.04 2.63 2.36 1h3pH1 MET 34 HG3 0.29 -0.03 -0.11 -0.04 2.56 2.67 1h3pH1 MET 34 HE3 -0.02 0.03 -0.20 -0.04 2.10 1.87 1h3pH1 SER 35 H -0.40 0.65 0.38 -0.55 8.46 8.54 1h3pH1 SER 35 HA 0.02 0.25 1.20 -0.75 4.49 5.21 1h3pH1 SER 35 HB2 -0.73 -0.02 -0.04 -0.04 3.95 3.12 1h3pH1 SER 35 HB3 0.17 -0.01 -0.01 -0.04 3.93 4.04 1h3pH1 TRP 36 H 0.14 0.63 0.39 -0.55 7.97 8.58 1h3pH1 TRP 36 HA -0.09 0.32 1.02 -0.75 4.62 5.12 1h3pH1 TRP 36 HB2 -0.06 -0.07 0.14 -0.04 3.23 3.19 1h3pH1 TRP 36 HB3 0.01 0.03 -0.03 -0.04 3.23 3.20 1h3pH1 TRP 36 HD1 0.04 -0.05 -0.17 -0.04 7.22 7.00 1h3pH1 TRP 36 HE1 0.07 0.18 -0.54 -0.04 10.20 9.88 1h3pH1 TRP 36 HE3 0.08 0.20 -0.20 -0.04 7.59 7.63 1h3pH1 TRP 36 HZ2 0.01 0.13 -0.57 -0.04 7.44 6.98 1h3pH1 TRP 36 HZ3 0.06 0.01 -0.35 -0.04 7.13 6.81 1h3pH1 TRP 36 HH2 0.02 0.10 -0.38 -0.04 7.19 6.88 1h3pH1 VAL 37 H 0.06 0.51 0.23 -0.55 8.24 8.49 1h3pH1 VAL 37 HA 0.06 0.08 1.08 -0.75 4.13 4.60 1h3pH1 VAL 37 HB -0.31 -0.01 -0.06 -0.04 2.12 1.69 1h3pH1 VAL 37 HG13 0.29 0.01 -0.23 -0.04 0.97 1.00 1h3pH1 VAL 37 HG23 -0.06 -0.01 -0.24 -0.04 0.95 0.60 1h3pH1 ARG 38 H 0.01 0.73 0.36 -0.55 8.46 9.01 1h3pH1 ARG 38 HA -0.07 0.32 1.14 -0.75 4.34 4.98 1h3pH1 ARG 38 HB2 -1.08 0.06 -0.15 -0.04 1.90 0.70 1h3pH1 ARG 38 HB3 -0.66 -0.07 -0.19 -0.04 1.80 0.84 1h3pH1 ARG 38 HG2 -0.19 0.02 0.01 -0.04 1.67 1.47 1h3pH1 ARG 38 HG3 -0.19 -0.01 -0.40 -0.04 1.67 1.02 1h3pH1 ARG 38 HD2 -0.31 0.09 -0.23 -0.04 3.22 2.73 1h3pH1 ARG 38 HD3 -0.38 -0.03 -0.15 -0.04 3.22 2.62 1h3pH1 GLN 39 H -0.02 0.65 0.27 -0.55 8.47 8.83 1h3pH1 GLN 39 HA 0.10 0.39 1.08 -0.75 4.36 5.18 1h3pH1 GLN 39 HB2 0.39 -0.04 -0.13 -0.04 2.15 2.33 1h3pH1 GLN 39 HB3 0.24 -0.06 0.12 -0.04 2.02 2.27 1h3pH1 GLN 39 HG2 0.11 0.14 -0.22 -0.04 2.40 2.39 1h3pH1 GLN 39 HG3 0.12 0.00 -0.40 -0.04 2.39 2.07 1h3pH1 GLN 39 HE21 0.06 -0.01 -0.08 -0.04 6.97 6.89 1h3pH1 GLN 39 HE22 0.08 0.12 -0.24 -0.04 7.69 7.60 1h3pH1 SER 40 H 0.05 0.48 0.22 -0.55 8.46 8.66 1h3pH1 SER 40 HA 0.03 0.32 0.58 -0.75 4.49 4.67 1h3pH1 SER 40 HB2 0.04 0.07 0.19 -0.04 3.95 4.21 1h3pH1 SER 40 HB3 0.03 0.11 0.13 -0.04 3.93 4.16 1h3pH1 PRO 41 HA 0.05 0.12 0.46 -0.51 4.44 4.56 1h3pH1 PRO 41 HB2 0.06 0.01 0.01 -0.04 2.28 2.32 1h3pH1 PRO 41 HB3 0.05 0.02 0.09 -0.04 2.02 2.15 1h3pH1 PRO 41 HG2 0.07 0.03 0.07 -0.04 2.03 2.15 1h3pH1 PRO 41 HG3 0.06 0.04 0.00 -0.04 2.03 2.08 1h3pH1 PRO 41 HD2 0.05 0.02 0.24 -0.04 3.68 3.96 1h3pH1 PRO 41 HD3 0.06 0.54 0.31 -0.04 3.65 4.52 1h3pH1 GLU 42 H 0.05 0.08 -0.32 -0.55 8.60 7.86 1h3pH1 GLU 42 HA 0.04 0.14 0.43 -0.75 4.29 4.14 1h3pH1 GLU 42 HB2 0.04 -0.06 -0.03 -0.04 2.09 2.00 1h3pH1 GLU 42 HB3 0.04 0.04 0.11 -0.04 1.99 2.14 1h3pH1 GLU 42 HG2 0.05 -0.00 -0.02 -0.04 2.34 2.32 1h3pH1 GLU 42 HG3 0.04 0.00 0.04 -0.04 2.34 2.39 1h3pH1 LYS 43 H 0.05 0.50 -0.79 -0.55 8.42 7.63 1h3pH1 LYS 43 HA 0.06 0.10 0.17 -0.75 4.32 3.90 1h3pH1 LYS 43 HB2 0.04 0.25 -0.28 -0.04 1.87 1.84 1h3pH1 LYS 43 HB3 0.04 -0.07 0.21 -0.04 1.79 1.93 1h3pH1 LYS 43 HG2 0.04 -0.02 -0.05 -0.04 1.46 1.38 1h3pH1 LYS 43 HG3 0.05 -0.04 -0.00 -0.04 1.46 1.43 1h3pH1 LYS 43 HD2 0.05 -0.02 -0.28 -0.04 1.69 1.40 1h3pH1 LYS 43 HD3 0.04 0.00 -0.05 -0.04 1.68 1.64 1h3pH1 LYS 43 HE2 0.07 -0.03 -0.04 -0.04 2.99 2.95 1h3pH1 LYS 43 HE3 0.05 0.00 0.00 -0.04 2.99 3.01 1h3pH1 ARG 44 H 0.05 -0.04 -0.19 -0.55 8.46 7.73 1h3pH1 ARG 44 HA 0.05 0.15 0.70 -0.75 4.34 4.48 1h3pH1 ARG 44 HB2 0.04 0.05 -0.03 -0.04 1.90 1.92 1h3pH1 ARG 44 HB3 0.04 -0.11 0.07 -0.04 1.80 1.76 1h3pH1 ARG 44 HG2 0.05 0.03 -0.42 -0.04 1.67 1.30 1h3pH1 ARG 44 HG3 0.05 0.03 -0.01 -0.04 1.67 1.70 1h3pH1 ARG 44 HD2 0.04 0.00 -0.03 -0.04 3.22 3.19 1h3pH1 ARG 44 HD3 0.04 -0.03 -0.03 -0.04 3.22 3.16 1h3pH1 LEU 45 H 0.07 0.16 0.18 -0.55 8.37 8.23 1h3pH1 LEU 45 HA 0.14 0.22 0.77 -0.75 4.35 4.72 1h3pH1 LEU 45 HB2 0.10 -0.02 0.14 -0.04 1.64 1.81 1h3pH1 LEU 45 HB3 0.20 -0.04 -0.08 -0.04 1.64 1.68 1h3pH1 LEU 45 HG 0.08 0.06 -0.09 -0.04 1.64 1.65 1h3pH1 LEU 45 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 1h3pH1 LEU 45 HD23 0.26 0.01 -0.17 -0.04 0.89 0.95 1h3pH1 GLU 46 H 0.11 0.76 0.34 -0.55 8.60 9.26 1h3pH1 GLU 46 HA 0.13 0.10 0.89 -0.75 4.29 4.66 1h3pH1 GLU 46 HB2 0.04 0.01 -0.25 -0.04 2.09 1.85 1h3pH1 GLU 46 HB3 -0.02 -0.00 0.04 -0.04 1.99 1.96 1h3pH1 GLU 46 HG2 0.01 0.11 -0.20 -0.04 2.34 2.22 1h3pH1 GLU 46 HG3 0.06 -0.02 0.01 -0.04 2.34 2.35 1h3pH1 TRP 47 H 0.32 0.16 0.11 -0.55 7.97 8.01 1h3pH1 TRP 47 HA 0.07 0.04 0.66 -0.75 4.62 4.63 1h3pH1 TRP 47 HB2 0.11 0.00 0.04 -0.04 3.23 3.34 1h3pH1 TRP 47 HB3 0.06 -0.01 0.13 -0.04 3.23 3.37 1h3pH1 TRP 47 HD1 0.19 -0.01 -0.11 -0.04 7.22 7.25 1h3pH1 TRP 47 HE1 0.08 0.05 -0.39 -0.04 10.20 9.91 1h3pH1 TRP 47 HE3 0.06 -0.02 -0.08 -0.04 7.59 7.50 1h3pH1 TRP 47 HZ2 0.08 -0.02 -0.18 -0.04 7.44 7.27 1h3pH1 TRP 47 HZ3 0.08 -0.05 -0.29 -0.04 7.13 6.83 1h3pH1 TRP 47 HH2 0.11 -0.07 -0.54 -0.04 7.19 6.65 1h3pH1 VAL 48 H -0.37 0.55 0.48 -0.55 8.24 8.35 1h3pH1 VAL 48 HA -0.58 0.16 1.00 -0.75 4.13 3.96 1h3pH1 VAL 48 HB -0.69 -0.03 0.01 -0.04 2.12 1.37 1h3pH1 VAL 48 HG13 -0.31 0.01 -0.12 -0.04 0.97 0.51 1h3pH1 VAL 48 HG23 -0.10 0.10 -0.11 -0.04 0.95 0.81 1h3pH1 ALA 49 H -0.66 0.31 0.32 -0.55 8.40 7.83 1h3pH1 ALA 49 HA -0.74 0.24 0.62 -0.75 4.34 3.71 1h3pH1 ALA 49 HB3 -0.00 0.03 -0.06 -0.04 1.41 1.34 1h3pH1 GLU 50 H 0.13 0.57 0.37 -0.55 8.60 9.12 1h3pH1 GLU 50 HA 0.21 0.30 1.00 -0.75 4.29 5.05 1h3pH1 GLU 50 HB2 0.60 -0.02 -0.15 -0.04 2.09 2.48 1h3pH1 GLU 50 HB3 0.53 -0.05 -0.02 -0.04 1.99 2.42 1h3pH1 GLU 50 HG2 0.23 -0.06 -0.46 -0.04 2.34 2.01 1h3pH1 GLU 50 HG3 0.12 0.19 -0.23 -0.04 2.34 2.38 1h3pH1 VAL 51 H 0.11 0.70 0.31 -0.55 8.24 8.81 1h3pH1 VAL 51 HA 0.10 0.28 1.15 -0.75 4.13 4.91 1h3pH1 VAL 51 HB 0.10 -0.03 -0.14 -0.04 2.12 2.01 1h3pH1 VAL 51 HG13 0.07 0.02 -0.00 -0.04 0.97 1.02 1h3pH1 VAL 51 HG23 0.07 0.05 -0.04 -0.04 0.95 0.99 1h3pH1 SER 52 H 0.00 0.45 -0.03 -0.55 8.46 8.34 1h3pH1 SER 52 HA -0.12 0.27 0.16 -0.75 4.49 4.05 1h3pH1 SER 52 HB2 -0.12 0.26 -0.14 -0.04 3.95 3.91 1h3pH1 SER 52 HB3 -0.10 -0.10 -0.31 -0.04 3.93 3.38 1h3pH1 SER 52 H 0.00 0.45 -0.03 -0.55 8.46 8.34 1h3pH1 SER 52 HA -0.12 0.27 0.16 -0.75 4.49 4.05 1h3pH1 SER 52 HB2 -0.12 0.26 -0.14 -0.04 3.95 3.91 1h3pH1 SER 52 HB3 -0.10 -0.10 -0.31 -0.04 3.93 3.38 1h3pH1 ASP 53 H 0.01 0.07 -0.24 -0.55 8.40 7.69 1h3pH1 ASP 53 HA -0.03 0.24 0.69 -0.75 4.63 4.78 1h3pH1 ASP 53 HB2 -0.00 0.05 0.14 -0.04 2.71 2.86 1h3pH1 ASP 53 HB3 -0.01 0.04 0.05 -0.04 2.70 2.74 1h3pH1 GLY 54 H 0.01 0.52 -0.54 -0.55 8.43 7.87 1h3pH1 GLY 54 HA2 0.04 0.09 0.27 -0.51 4.01 3.90 1h3pH1 GLY 54 HA3 0.03 0.09 0.35 -0.51 4.01 3.97 1h3pH1 SER 55 H 0.01 -0.02 -0.63 -0.55 8.46 7.28 1h3pH1 SER 55 HA -0.12 0.17 0.45 -0.75 4.49 4.24 1h3pH1 SER 55 HB2 -0.18 0.03 0.12 -0.04 3.95 3.87 1h3pH1 SER 55 HB3 -0.05 0.04 0.01 -0.04 3.93 3.90 1h3pH1 TYR 56 H 0.06 0.01 -0.52 -0.55 8.29 7.28 1h3pH1 TYR 56 HA -0.13 0.22 0.78 -0.75 4.56 4.67 1h3pH1 TYR 56 HB2 0.04 -0.18 -0.04 -0.04 3.06 2.84 1h3pH1 TYR 56 HB3 -0.32 0.06 -0.10 -0.04 2.98 2.58 1h3pH1 TYR 56 HD2 -0.06 -0.06 -0.05 -0.04 7.15 6.94 1h3pH1 TYR 56 HE2 0.02 -0.02 -0.01 -0.04 6.85 6.81 1h3pH1 ALA 57 H -0.20 0.29 0.22 -0.55 8.40 8.16 1h3pH1 ALA 57 HA -0.13 0.30 1.08 -0.75 4.34 4.83 1h3pH1 ALA 57 HB3 -0.11 0.01 0.04 -0.04 1.41 1.31 1h3pH1 TYR 58 H -0.10 0.61 0.36 -0.55 8.29 8.61 1h3pH1 TYR 58 HA 0.10 0.14 0.88 -0.75 4.56 4.93 1h3pH1 TYR 58 HB2 0.32 -0.06 0.03 -0.04 3.06 3.32 1h3pH1 TYR 58 HB3 0.26 0.03 0.00 -0.04 2.98 3.22 1h3pH1 TYR 58 HD2 0.10 0.06 -0.13 -0.04 7.15 7.13 1h3pH1 TYR 58 HE2 0.00 -0.03 -0.15 -0.04 6.85 6.63 1h3pH1 TYR 59 H 0.35 0.23 0.15 -0.55 8.29 8.47 1h3pH1 TYR 59 HA -0.29 0.27 0.89 -0.75 4.56 4.68 1h3pH1 TYR 59 HB2 0.04 -0.06 -0.13 -0.04 3.06 2.87 1h3pH1 TYR 59 HB3 -0.09 0.14 -0.04 -0.04 2.98 2.95 1h3pH1 TYR 59 HD2 -0.01 0.09 -0.08 -0.04 7.15 7.10 1h3pH1 TYR 59 HE2 0.05 -0.05 -0.15 -0.04 6.85 6.65 1h3pH1 PRO 60 HA 0.32 0.05 0.56 -0.51 4.44 4.86 1h3pH1 PRO 60 HB2 0.07 -0.14 0.11 -0.04 2.28 2.28 1h3pH1 PRO 60 HB3 0.27 0.04 0.12 -0.04 2.02 2.42 1h3pH1 PRO 60 HG2 -0.22 0.08 0.23 -0.04 2.03 2.08 1h3pH1 PRO 60 HG3 -0.33 0.10 0.03 -0.04 2.03 1.79 1h3pH1 PRO 60 HD2 -0.16 0.02 0.25 -0.04 3.68 3.75 1h3pH1 PRO 60 HD3 -0.82 0.33 0.12 -0.04 3.65 3.24 1h3pH1 ASP 61 H 0.17 0.16 0.19 -0.55 8.40 8.37 1h3pH1 ASP 61 HA 0.11 0.07 0.35 -0.75 4.63 4.41 1h3pH1 ASP 61 HB2 0.07 0.07 0.02 -0.04 2.71 2.83 1h3pH1 ASP 61 HB3 0.10 0.02 0.16 -0.04 2.70 2.94 1h3pH1 THR 62 H 0.08 -0.04 -0.37 -0.55 8.28 7.40 1h3pH1 THR 62 HA 0.05 0.05 0.39 -0.75 4.39 4.13 1h3pH1 THR 62 HB 0.04 -0.01 0.08 -0.04 4.32 4.38 1h3pH1 THR 62 HG23 0.05 0.00 -0.02 -0.04 1.22 1.21 1h3pH1 LEU 63 H 0.02 0.14 0.06 -0.55 8.37 8.04 1h3pH1 LEU 63 HA 0.21 0.03 0.40 -0.75 4.35 4.23 1h3pH1 LEU 63 HB2 -0.12 0.09 0.19 -0.04 1.64 1.76 1h3pH1 LEU 63 HB3 -0.11 -0.04 0.12 -0.04 1.64 1.57 1h3pH1 LEU 63 HG -1.08 -0.02 0.02 -0.04 1.64 0.53 1h3pH1 LEU 63 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.81 1h3pH1 LEU 63 HD23 -0.36 -0.01 0.09 -0.04 0.89 0.56 1h3pH1 THR 64 H 0.05 0.35 -0.75 -0.55 8.28 7.38 1h3pH1 THR 64 HA -0.19 -0.04 0.36 -0.75 4.39 3.77 1h3pH1 THR 64 HB 0.05 0.41 0.13 -0.04 4.32 4.87 1h3pH1 THR 64 HG23 0.01 -0.03 -0.14 -0.04 1.22 1.02 1h3pH1 GLY 65 H -0.25 0.24 0.19 -0.55 8.43 8.06 1h3pH1 GLY 65 HA2 -0.10 -0.04 0.36 -0.51 4.01 3.73 1h3pH1 GLY 65 HA3 -0.06 0.22 0.91 -0.51 4.01 4.57 1h3pH1 ARG 66 H -0.05 0.29 -0.13 -0.55 8.46 8.02 1h3pH1 ARG 66 HA -0.19 0.08 0.65 -0.75 4.34 4.13 1h3pH1 ARG 66 HB2 -0.22 0.02 0.06 -0.04 1.90 1.72 1h3pH1 ARG 66 HB3 -0.39 0.12 0.10 -0.04 1.80 1.59 1h3pH1 ARG 66 HG2 -0.11 -0.04 -0.13 -0.04 1.67 1.35 1h3pH1 ARG 66 HG3 -0.05 0.04 -0.05 -0.04 1.67 1.56 1h3pH1 ARG 66 HD2 -0.13 0.23 -0.03 -0.04 3.22 3.25 1h3pH1 ARG 66 HD3 -0.05 -0.06 -0.03 -0.04 3.22 3.04 1h3pH1 PHE 67 H 0.00 0.34 0.13 -0.55 8.34 8.26 1h3pH1 PHE 67 HA -0.12 0.46 1.08 -0.75 4.62 5.29 1h3pH1 PHE 67 HB2 -0.13 0.06 0.08 -0.04 3.15 3.12 1h3pH1 PHE 67 HB3 -0.03 -0.07 -0.09 -0.04 3.06 2.83 1h3pH1 PHE 67 HD2 -0.08 0.06 -0.02 -0.04 7.28 7.20 1h3pH1 PHE 67 HE2 0.04 0.00 -0.08 -0.04 7.38 7.30 1h3pH1 PHE 67 HZ 0.07 0.00 -0.07 -0.04 7.32 7.28 1h3pH1 THR 68 H 0.05 0.43 0.22 -0.55 8.28 8.43 1h3pH1 THR 68 HA 0.10 0.11 0.84 -0.75 4.39 4.69 1h3pH1 THR 68 HB -0.01 -0.02 0.08 -0.04 4.32 4.33 1h3pH1 THR 68 HG23 0.10 -0.01 -0.22 -0.04 1.22 1.04 1h3pH1 ILE 69 H 0.61 0.14 0.07 -0.55 8.25 8.52 1h3pH1 ILE 69 HA 0.29 0.30 0.86 -0.75 4.18 4.87 1h3pH1 ILE 69 HB 0.29 -0.04 -0.06 -0.04 1.89 2.03 1h3pH1 ILE 69 HG12 0.20 -0.06 -0.28 -0.04 1.49 1.31 1h3pH1 ILE 69 HG13 0.44 0.22 0.09 -0.04 1.21 1.91 1h3pH1 ILE 69 HG23 -0.07 -0.01 -0.08 -0.04 0.93 0.73 1h3pH1 ILE 69 HD13 0.29 -0.05 -0.27 -0.04 0.88 0.81 1h3pH1 SER 70 H 0.34 0.65 0.34 -0.55 8.46 9.24 1h3pH1 SER 70 HA 0.17 0.12 0.64 -0.75 4.49 4.67 1h3pH1 SER 70 HB2 0.18 0.02 0.05 -0.04 3.95 4.16 1h3pH1 SER 70 HB3 0.15 0.08 -0.21 -0.04 3.93 3.91 1h3pH1 ARG 71 H 0.18 0.26 0.23 -0.55 8.46 8.58 1h3pH1 ARG 71 HA 0.21 0.21 0.99 -0.75 4.34 5.00 1h3pH1 ARG 71 HB2 0.29 0.00 0.03 -0.04 1.90 2.19 1h3pH1 ARG 71 HB3 0.18 0.03 -0.09 -0.04 1.80 1.88 1h3pH1 ARG 71 HG2 0.10 -0.07 0.01 -0.04 1.67 1.67 1h3pH1 ARG 71 HG3 0.09 -0.06 -0.20 -0.04 1.67 1.46 1h3pH1 ARG 71 HD2 -0.00 0.02 -0.10 -0.04 3.22 3.09 1h3pH1 ARG 71 HD3 -0.02 -0.03 -0.21 -0.04 3.22 2.91 1h3pH1 ASP 72 H 0.20 0.64 0.21 -0.55 8.40 8.91 1h3pH1 ASP 72 HA 0.16 0.16 0.87 -0.75 4.63 5.07 1h3pH1 ASP 72 HB2 0.39 0.11 -0.11 -0.04 2.71 3.07 1h3pH1 ASP 72 HB3 0.14 -0.07 0.21 -0.04 2.70 2.94 1h3pH1 ASN 73 H 0.12 0.28 0.08 -0.55 8.53 8.46 1h3pH1 ASN 73 HA 0.31 0.10 0.49 -0.75 4.76 4.90 1h3pH1 ASN 73 HB2 0.05 0.01 0.11 -0.04 2.88 3.01 1h3pH1 ASN 73 HB3 0.05 0.01 0.10 -0.04 2.79 2.91 1h3pH1 ASN 73 HD21 -0.05 0.27 0.09 -0.04 7.03 7.30 1h3pH1 ASN 73 HD22 0.00 -0.05 0.05 -0.04 7.74 7.70 1h3pH1 ALA 74 H 0.07 0.04 -0.16 -0.55 8.40 7.80 1h3pH1 ALA 74 HA 0.03 0.14 0.54 -0.75 4.34 4.30 1h3pH1 ALA 74 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 1h3pH1 LYS 75 H 0.05 -0.04 -0.18 -0.55 8.42 7.70 1h3pH1 LYS 75 HA -0.01 0.16 0.55 -0.75 4.32 4.26 1h3pH1 LYS 75 HB2 0.06 -0.05 0.08 -0.04 1.87 1.92 1h3pH1 LYS 75 HB3 0.01 0.05 0.01 -0.04 1.79 1.82 1h3pH1 LYS 75 HG2 0.03 0.04 -0.06 -0.04 1.46 1.43 1h3pH1 LYS 75 HG3 0.07 -0.06 -0.01 -0.04 1.46 1.42 1h3pH1 LYS 75 HD2 0.10 0.02 -0.03 -0.04 1.69 1.74 1h3pH1 LYS 75 HD3 0.04 0.03 -0.02 -0.04 1.68 1.69 1h3pH1 LYS 75 HE2 0.07 0.02 -0.03 -0.04 2.99 3.01 1h3pH1 LYS 75 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.96 1h3pH1 ASN 76 H 0.01 0.14 -0.22 -0.55 8.53 7.92 1h3pH1 ASN 76 HA -0.20 -0.07 0.32 -0.75 4.76 4.06 1h3pH1 ASN 76 HB2 -0.17 0.25 -0.10 -0.04 2.88 2.82 1h3pH1 ASN 76 HB3 -0.35 0.02 0.34 -0.04 2.79 2.77 1h3pH1 ASN 76 HD21 -0.03 -0.07 0.01 -0.04 7.03 6.90 1h3pH1 ASN 76 HD22 -0.08 0.04 -0.01 -0.04 7.74 7.66 1h3pH1 THR 77 H -0.27 0.26 0.11 -0.55 8.28 7.83 1h3pH1 THR 77 HA -0.58 0.28 1.17 -0.75 4.39 4.50 1h3pH1 THR 77 HB -0.44 0.03 0.02 -0.04 4.32 3.89 1h3pH1 THR 77 HG23 -0.16 0.03 -0.25 -0.04 1.22 0.81 1h3pH1 LEU 78 H -0.35 0.68 0.41 -0.55 8.37 8.55 1h3pH1 LEU 78 HA 0.01 0.13 1.02 -0.75 4.35 4.75 1h3pH1 LEU 78 HB2 0.04 -0.03 -0.04 -0.04 1.64 1.57 1h3pH1 LEU 78 HB3 -0.26 -0.06 0.06 -0.04 1.64 1.33 1h3pH1 LEU 78 HG 0.14 0.09 -0.21 -0.04 1.64 1.62 1h3pH1 LEU 78 HD13 0.13 0.03 -0.03 -0.04 0.93 1.03 1h3pH1 LEU 78 HD23 -0.72 -0.03 -0.19 -0.04 0.89 -0.09 1h3pH1 TYR 79 H 0.33 0.87 0.44 -0.55 8.29 9.38 1h3pH1 TYR 79 HA 0.35 0.29 1.09 -0.75 4.56 5.54 1h3pH1 TYR 79 HB2 0.15 -0.07 -0.04 -0.04 3.06 3.05 1h3pH1 TYR 79 HB3 0.09 0.05 0.01 -0.04 2.98 3.08 1h3pH1 TYR 79 HD2 0.10 0.06 -0.21 -0.04 7.15 7.06 1h3pH1 TYR 79 HE2 0.05 -0.02 -0.17 -0.04 6.85 6.66 1h3pH1 LEU 80 H 0.05 0.70 0.21 -0.55 8.37 8.79 1h3pH1 LEU 80 HA -0.04 0.21 0.80 -0.75 4.35 4.57 1h3pH1 LEU 80 HB2 -2.01 0.01 -0.19 -0.04 1.64 -0.59 1h3pH1 LEU 80 HB3 -1.30 -0.05 0.02 -0.04 1.64 0.27 1h3pH1 LEU 80 HG -0.25 0.02 -0.43 -0.04 1.64 0.94 1h3pH1 LEU 80 HD13 0.02 -0.00 -0.20 -0.04 0.93 0.70 1h3pH1 LEU 80 HD23 -0.46 -0.01 -0.15 -0.04 0.89 0.23 1h3pH1 GLU 81 H -0.00 0.74 0.30 -0.55 8.60 9.09 1h3pH1 GLU 81 HA -0.13 0.19 1.05 -0.75 4.29 4.65 1h3pH1 GLU 81 HB2 -0.03 0.04 0.17 -0.04 2.09 2.24 1h3pH1 GLU 81 HB3 -0.09 0.03 -0.04 -0.04 1.99 1.86 1h3pH1 GLU 81 HG2 -0.09 0.03 -0.04 -0.04 2.34 2.21 1h3pH1 GLU 81 HG3 -0.07 -0.04 -0.06 -0.04 2.34 2.14 1h3pH1 MET 82 H -0.21 0.72 0.44 -0.55 8.47 8.88 1h3pH1 MET 82 HA -0.53 0.40 1.11 -0.75 4.52 4.74 1h3pH1 MET 82 HB2 -0.29 -0.05 0.12 -0.04 2.15 1.89 1h3pH1 MET 82 HB3 -0.57 0.01 -0.01 -0.04 2.03 1.42 1h3pH1 MET 82 HG2 -0.14 -0.02 -0.17 -0.04 2.63 2.27 1h3pH1 MET 82 HG3 -0.22 -0.06 -0.35 -0.04 2.56 1.90 1h3pH1 MET 82 HE3 -0.32 0.03 -0.11 -0.04 2.10 1.65 1h3pH1 THR 82 H -0.39 0.51 0.32 -0.55 8.28 8.17 1h3pH1 THR 82 HA -0.16 0.17 1.02 -0.75 4.39 4.67 1h3pH1 THR 82 HB -0.14 -0.01 -0.05 -0.04 4.32 4.08 1h3pH1 THR 82 HG23 -0.10 -0.04 0.04 -0.04 1.22 1.09 1h3pH1 SER 82 H -0.10 0.19 0.06 -0.55 8.46 8.07 1h3pH1 SER 82 HA -0.07 0.10 0.27 -0.75 4.49 4.04 1h3pH1 SER 82 HB2 -0.08 0.01 0.15 -0.04 3.95 4.00 1h3pH1 SER 82 HB3 -0.05 -0.03 0.12 -0.04 3.93 3.92 1h3pH1 LEU 82 H -0.11 0.58 -0.50 -0.55 8.37 7.80 1h3pH1 LEU 82 HA -0.11 0.00 0.23 -0.75 4.35 3.73 1h3pH1 LEU 82 HB2 -0.07 0.04 -0.17 -0.04 1.64 1.39 1h3pH1 LEU 82 HB3 -0.05 0.01 -0.22 -0.04 1.64 1.34 1h3pH1 LEU 82 HG -0.18 0.08 -0.33 -0.04 1.64 1.17 1h3pH1 LEU 82 HD13 -0.12 -0.02 -0.33 -0.04 0.93 0.41 1h3pH1 LEU 82 HD23 -0.16 -0.00 -0.13 -0.04 0.89 0.55 1h3pH1 ARG 83 H -0.01 0.11 0.20 -0.55 8.46 8.21 1h3pH1 ARG 83 HA 0.00 0.09 0.71 -0.75 4.34 4.40 1h3pH1 ARG 83 HB2 0.04 -0.06 0.04 -0.04 1.90 1.88 1h3pH1 ARG 83 HB3 0.02 -0.13 0.19 -0.04 1.80 1.84 1h3pH1 ARG 83 HG2 -0.01 0.09 0.04 -0.04 1.67 1.75 1h3pH1 ARG 83 HG3 0.00 0.12 0.11 -0.04 1.67 1.86 1h3pH1 ARG 83 HD2 0.02 -0.08 0.06 -0.04 3.22 3.18 1h3pH1 ARG 83 HD3 0.01 0.04 0.04 -0.04 3.22 3.26 1h3pH1 SER 84 H 0.03 0.14 0.19 -0.55 8.46 8.28 1h3pH1 SER 84 HA 0.05 0.28 0.55 -0.75 4.49 4.62 1h3pH1 SER 84 HB2 0.05 0.12 0.18 -0.04 3.95 4.26 1h3pH1 SER 84 HB3 0.04 -0.06 0.22 -0.04 3.93 4.09 1h3pH1 GLU 85 H 0.05 0.06 -0.03 -0.55 8.60 8.14 1h3pH1 GLU 85 HA 0.06 0.10 0.39 -0.75 4.29 4.09 1h3pH1 GLU 85 HB2 0.06 0.03 -0.04 -0.04 2.09 2.10 1h3pH1 GLU 85 HB3 0.06 0.04 0.13 -0.04 1.99 2.17 1h3pH1 GLU 85 HG2 0.04 0.04 0.05 -0.04 2.34 2.43 1h3pH1 GLU 85 HG3 0.04 0.01 0.06 -0.04 2.34 2.41 1h3pH1 ASP 86 H 0.08 0.22 -1.06 -0.55 8.40 7.10 1h3pH1 ASP 86 HA 0.19 0.12 0.56 -0.75 4.63 4.75 1h3pH1 ASP 86 HB2 0.09 0.22 -0.03 -0.04 2.71 2.95 1h3pH1 ASP 86 HB3 0.24 -0.00 0.05 -0.04 2.70 2.94 1h3pH1 THR 87 H 0.10 0.37 -0.24 -0.55 8.28 7.96 1h3pH1 THR 87 HA 0.12 0.17 0.62 -0.75 4.39 4.54 1h3pH1 THR 87 HB 0.08 -0.04 0.23 -0.04 4.32 4.55 1h3pH1 THR 87 HG23 0.07 -0.01 -0.00 -0.04 1.22 1.24 1h3pH1 ALA 88 H 0.22 0.45 0.40 -0.55 8.40 8.92 1h3pH1 ALA 88 HA 0.06 0.01 0.42 -0.75 4.34 4.07 1h3pH1 ALA 88 HB3 -0.07 0.07 -0.34 -0.04 1.41 1.02 1h3pH1 MET 89 H -0.01 0.65 0.27 -0.55 8.47 8.83 1h3pH1 MET 89 HA 0.00 0.06 0.54 -0.75 4.52 4.37 1h3pH1 MET 89 HB2 -0.05 0.01 0.02 -0.04 2.15 2.09 1h3pH1 MET 89 HB3 -0.06 -0.03 0.17 -0.04 2.03 2.07 1h3pH1 MET 89 HG2 -0.37 0.06 -0.12 -0.04 2.63 2.16 1h3pH1 MET 89 HG3 -1.01 -0.06 -0.41 -0.04 2.56 1.04 1h3pH1 MET 89 HE3 -0.02 0.02 -0.09 -0.04 2.10 1.97 1h3pH1 TYR 90 H 0.18 0.74 0.27 -0.55 8.29 8.93 1h3pH1 TYR 90 HA 0.07 0.19 1.05 -0.75 4.56 5.11 1h3pH1 TYR 90 HB2 -0.02 0.06 0.18 -0.04 3.06 3.24 1h3pH1 TYR 90 HB3 0.05 -0.01 -0.05 -0.04 2.98 2.92 1h3pH1 TYR 90 HD2 -0.07 0.07 -0.12 -0.04 7.15 6.99 1h3pH1 TYR 90 HE2 0.04 0.02 -0.07 -0.04 6.85 6.80 1h3pH1 TYR 91 H 0.31 0.90 0.40 -0.55 8.29 9.36 1h3pH1 TYR 91 HA 0.18 0.04 0.88 -0.75 4.56 4.91 1h3pH1 TYR 91 HB2 -0.03 -0.04 -0.02 -0.04 3.06 2.93 1h3pH1 TYR 91 HB3 0.08 0.00 -0.09 -0.04 2.98 2.93 1h3pH1 TYR 91 HD2 0.20 0.10 -0.28 -0.04 7.15 7.13 1h3pH1 TYR 91 HE2 0.14 0.06 -0.18 -0.04 6.85 6.83 1h3pH1 CYS 92 H 0.05 0.11 0.20 -0.55 8.50 8.32 1h3pH1 CYS 92 HA -0.89 0.23 0.79 -0.75 4.58 3.95 1h3pH1 CYS 92 HB2 -0.37 -0.01 -0.00 -0.04 2.97 2.55 1h3pH1 CYS 92 HB3 -0.18 -0.07 0.14 -0.04 2.97 2.82 1h3pH1 ALA 93 H -0.60 0.70 0.27 -0.55 8.40 8.22 1h3pH1 ALA 93 HA -0.53 0.34 1.27 -0.75 4.34 4.68 1h3pH1 ALA 93 HB3 -1.54 -0.01 -0.18 -0.04 1.41 -0.37 1h3pH1 SER 94 H -0.18 0.73 0.34 -0.55 8.46 8.80 1h3pH1 SER 94 HA -0.25 0.12 0.92 -0.75 4.49 4.52 1h3pH1 SER 94 HB2 -0.16 -0.02 0.02 -0.04 3.95 3.74 1h3pH1 SER 94 HB3 -0.09 0.11 0.31 -0.04 3.93 4.22 1h3pH1 PHE 96 H -0.07 0.21 0.09 -0.55 8.34 8.02 1h3pH1 PHE 96 HA 0.13 0.25 0.81 -0.75 4.62 5.07 1h3pH1 PHE 96 HB2 0.03 0.01 -0.02 -0.04 3.15 3.12 1h3pH1 PHE 96 HB3 0.08 -0.00 0.04 -0.04 3.06 3.14 1h3pH1 PHE 96 HD2 0.09 0.08 -0.23 -0.04 7.28 7.17 1h3pH1 PHE 96 HE2 -0.03 0.01 -0.18 -0.04 7.38 7.14 1h3pH1 PHE 96 HZ -0.06 -0.02 -0.19 -0.04 7.32 7.01 1h3pH1 ASN 97 H 0.07 0.10 -0.14 -0.55 8.53 8.01 1h3pH1 ASN 97 HA 0.10 0.10 0.55 -0.75 4.76 4.75 1h3pH1 ASN 97 HB2 0.07 0.04 0.09 -0.04 2.88 3.05 1h3pH1 ASN 97 HB3 -0.12 -0.10 -0.03 -0.04 2.79 2.50 1h3pH1 ASN 97 HD21 -0.57 0.05 0.02 -0.04 7.03 6.49 1h3pH1 ASN 97 HD22 -0.22 -0.01 -0.02 -0.04 7.74 7.44 1h3pH1 TRP 98 H 0.58 0.18 0.18 -0.55 7.97 8.36 1h3pH1 TRP 98 HA 0.03 0.11 0.40 -0.75 4.62 4.40 1h3pH1 TRP 98 HB2 0.01 0.00 0.09 -0.04 3.23 3.29 1h3pH1 TRP 98 HB3 0.02 0.06 0.16 -0.04 3.23 3.43 1h3pH1 TRP 98 HD1 0.02 0.00 -0.09 -0.04 7.22 7.11 1h3pH1 TRP 98 HE1 0.02 0.03 -0.00 -0.04 10.20 10.20 1h3pH1 TRP 98 HE3 0.03 0.07 0.15 -0.04 7.59 7.79 1h3pH1 TRP 98 HZ2 0.01 0.02 0.01 -0.04 7.44 7.44 1h3pH1 TRP 98 HZ3 0.01 0.01 0.02 -0.04 7.13 7.14 1h3pH1 TRP 98 HH2 0.00 0.01 0.01 -0.04 7.19 7.18 1h3pH1 ASP 99 H -0.58 0.00 -0.32 -0.55 8.40 6.95 1h3pH1 ASP 99 HA -0.02 0.13 0.45 -0.75 4.63 4.42 1h3pH1 ASP 99 HB2 -0.08 0.05 0.03 -0.04 2.71 2.67 1h3pH1 ASP 99 HB3 -0.22 -0.02 0.05 -0.04 2.70 2.47 1h3pH1 VAL 100 H -0.16 0.36 -0.36 -0.55 8.24 7.53 1h3pH1 VAL 100 HA -0.23 0.24 0.73 -0.75 4.13 4.11 1h3pH1 VAL 100 HB -0.64 -0.09 -0.01 -0.04 2.12 1.34 1h3pH1 VAL 100 HG13 -1.09 0.00 -0.04 -0.04 0.97 -0.19 1h3pH1 VAL 100 HG23 -0.63 -0.01 -0.30 -0.04 0.95 -0.03 1h3pH1 ALA 101 H 0.01 0.23 -0.27 -0.55 8.40 7.82 1h3pH1 ALA 101 HA 0.15 0.13 0.24 -0.75 4.34 4.10 1h3pH1 ALA 101 HB3 0.15 -0.02 -0.05 -0.04 1.41 1.44 1h3pH1 TYR 102 H 0.20 0.33 0.39 -0.55 8.29 8.66 1h3pH1 TYR 102 HA 0.12 0.06 0.57 -0.75 4.56 4.57 1h3pH1 TYR 102 HB2 -0.06 0.11 -0.26 -0.04 3.06 2.80 1h3pH1 TYR 102 HB3 -0.14 -0.02 -0.13 -0.04 2.98 2.66 1h3pH1 TYR 102 HD2 -0.01 -0.04 -0.17 -0.04 7.15 6.88 1h3pH1 TYR 102 HE2 0.03 -0.20 -0.05 -0.04 6.85 6.59 1h3pH1 TRP 103 H -0.48 0.25 0.19 -0.55 7.97 7.39 1h3pH1 TRP 103 HA -0.25 0.26 1.13 -0.75 4.62 5.01 1h3pH1 TRP 103 HB2 -0.30 0.02 0.06 -0.04 3.23 2.96 1h3pH1 TRP 103 HB3 -0.20 0.04 0.00 -0.04 3.23 3.03 1h3pH1 TRP 103 HD1 -0.06 -0.15 -0.74 -0.04 7.22 6.22 1h3pH1 TRP 103 HE1 0.31 0.03 -0.18 -0.04 10.20 10.32 1h3pH1 TRP 103 HE3 -0.70 0.07 -0.14 -0.04 7.59 6.78 1h3pH1 TRP 103 HZ2 0.17 -0.01 -0.14 -0.04 7.44 7.42 1h3pH1 TRP 103 HZ3 -0.27 0.01 -0.17 -0.04 7.13 6.65 1h3pH1 TRP 103 HH2 0.05 -0.03 -0.14 -0.04 7.19 7.03 1h3pH1 GLY 104 H 0.02 0.37 0.34 -0.55 8.43 8.61 1h3pH1 GLY 104 HA2 0.05 0.13 0.65 -0.51 4.01 4.32 1h3pH1 GLY 104 HA3 0.10 0.02 0.57 -0.51 4.01 4.19 1h3pH1 GLN 105 H 0.13 0.17 0.28 -0.55 8.47 8.50 1h3pH1 GLN 105 HA 0.18 0.13 0.54 -0.75 4.36 4.45 1h3pH1 GLN 105 HB2 0.09 -0.04 0.21 -0.04 2.15 2.38 1h3pH1 GLN 105 HB3 0.08 0.06 0.08 -0.04 2.02 2.20 1h3pH1 GLN 105 HG2 0.09 0.02 0.05 -0.04 2.40 2.52 1h3pH1 GLN 105 HG3 0.08 -0.00 0.07 -0.04 2.39 2.49 1h3pH1 GLN 105 HE21 0.05 -0.01 0.02 -0.04 6.97 6.99 1h3pH1 GLN 105 HE22 0.05 -0.00 0.03 -0.04 7.69 7.72 1h3pH1 GLY 106 H 0.15 -0.12 -0.22 -0.55 8.43 7.68 1h3pH1 GLY 106 HA2 -0.02 0.09 0.29 -0.51 4.01 3.86 1h3pH1 GLY 106 HA3 -0.36 0.14 0.39 -0.51 4.01 3.66 1h3pH1 THR 107 H 0.02 0.60 0.21 -0.55 8.28 8.56 1h3pH1 THR 107 HA 0.01 0.18 0.88 -0.75 4.39 4.70 1h3pH1 THR 107 HB 0.08 0.05 -0.22 -0.04 4.32 4.19 1h3pH1 THR 107 HG23 0.10 0.06 0.05 -0.04 1.22 1.39 1h3pH1 LEU 108 H -0.02 0.17 0.08 -0.55 8.37 8.06 1h3pH1 LEU 108 HA 0.03 0.09 0.55 -0.75 4.35 4.27 1h3pH1 LEU 108 HB2 -0.03 0.00 0.04 -0.04 1.64 1.61 1h3pH1 LEU 108 HB3 -0.03 0.05 -0.10 -0.04 1.64 1.52 1h3pH1 LEU 108 HG -0.02 -0.00 -0.13 -0.04 1.64 1.44 1h3pH1 LEU 108 HD13 -0.06 0.01 -0.31 -0.04 0.93 0.53 1h3pH1 LEU 108 HD23 0.02 0.01 -0.27 -0.04 0.89 0.61 1h3pH1 VAL 109 H 0.09 0.45 0.22 -0.55 8.24 8.45 1h3pH1 VAL 109 HA -0.05 0.07 0.99 -0.75 4.13 4.39 1h3pH1 VAL 109 HB 0.08 0.05 0.28 -0.04 2.12 2.49 1h3pH1 VAL 109 HG13 -0.12 0.00 -0.17 -0.04 0.97 0.64 1h3pH1 VAL 109 HG23 -0.35 0.00 -0.11 -0.04 0.95 0.46 1h3pH1 THR 110 H -0.02 0.50 -0.07 -0.55 8.28 8.14 1h3pH1 THR 110 HA 0.04 0.12 0.94 -0.75 4.39 4.73 1h3pH1 THR 110 HB -0.05 -0.01 0.04 -0.04 4.32 4.26 1h3pH1 THR 110 HG23 -0.00 -0.01 -0.21 -0.04 1.22 0.96 1h3pH1 VAL 111 H 0.07 0.18 0.07 -0.55 8.24 8.00 1h3pH1 VAL 111 HA 0.04 0.42 0.78 -0.75 4.13 4.61 1h3pH1 VAL 111 HB 0.06 -0.08 0.20 -0.04 2.12 2.25 1h3pH1 VAL 111 HG13 0.02 0.01 -0.56 -0.04 0.97 0.40 1h3pH1 VAL 111 HG23 0.02 0.02 -0.27 -0.04 0.95 0.68 1h3pH1 SER 112 H 0.10 0.51 0.16 -0.55 8.46 8.69 1h3pH1 SER 112 HA 0.08 0.07 0.68 -0.75 4.49 4.57 1h3pH1 SER 112 HB2 0.22 0.05 -0.05 -0.04 3.95 4.13 1h3pH1 SER 112 HB3 0.39 0.03 -0.21 -0.04 3.93 4.09 1h3pH1 ALA 113 H 0.02 0.07 0.17 -0.55 8.40 8.11 1h3pH1 ALA 113 HA 0.02 0.17 0.71 -0.75 4.34 4.49 1h3pH1 ALA 113 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 1h3pH1 ALA 114 H -0.08 -0.13 -0.08 -0.55 8.40 7.57 1h3pH1 ALA 114 HA -0.21 0.04 0.30 -0.75 4.34 3.72 1h3pH1 ALA 114 HB3 -0.91 0.01 0.03 -0.04 1.41 0.50 1h3pH1 LYS 115 H -0.21 0.15 0.13 -0.55 8.42 7.94 1h3pH1 LYS 115 HA 0.07 0.21 0.95 -0.75 4.32 4.80 1h3pH1 LYS 115 HB2 0.02 0.01 0.06 -0.04 1.87 1.92 1h3pH1 LYS 115 HB3 -0.03 -0.06 -0.00 -0.04 1.79 1.66 1h3pH1 LYS 115 HG2 -0.01 -0.05 -0.15 -0.04 1.46 1.21 1h3pH1 LYS 115 HG3 0.05 0.23 -0.45 -0.04 1.46 1.25 1h3pH1 LYS 115 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.57 1h3pH1 LYS 115 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 1h3pH1 LYS 115 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.88 1h3pH1 LYS 115 HE3 0.03 0.12 -0.05 -0.04 2.99 3.06 1h3pH1 THR 116 H 0.13 0.10 0.11 -0.55 8.28 8.08 1h3pH1 THR 116 HA 0.34 0.32 0.46 -0.75 4.39 4.75 1h3pH1 THR 116 HB 0.10 -0.06 0.18 -0.04 4.32 4.50 1h3pH1 THR 116 HG23 0.14 0.04 -0.24 -0.04 1.22 1.12 1h3pH1 THR 117 H 0.29 0.35 0.32 -0.55 8.28 8.69 1h3pH1 THR 117 HA 0.10 0.15 0.90 -0.75 4.39 4.79 1h3pH1 THR 117 HB 0.06 -0.04 0.07 -0.04 4.32 4.37 1h3pH1 THR 117 HG23 0.09 -0.03 -0.17 -0.04 1.22 1.07 1h3pH1 PRO 118 HA 0.11 -0.02 0.46 -0.51 4.44 4.48 1h3pH1 PRO 118 HB2 0.03 0.08 -0.00 -0.04 2.28 2.35 1h3pH1 PRO 118 HB3 0.07 -0.03 0.11 -0.04 2.02 2.13 1h3pH1 PRO 118 HG2 0.05 0.01 0.08 -0.04 2.03 2.13 1h3pH1 PRO 118 HG3 0.09 0.04 0.08 -0.04 2.03 2.19 1h3pH1 PRO 118 HD2 0.06 0.09 0.20 -0.04 3.68 3.99 1h3pH1 PRO 118 HD3 0.09 0.18 0.16 -0.04 3.65 4.04 1h3pH1 PRO 119 HA 0.03 0.36 0.32 -0.51 4.44 4.64 1h3pH1 PRO 119 HB2 -0.12 -0.02 -0.22 -0.04 2.28 1.88 1h3pH1 PRO 119 HB3 -0.22 -0.00 -0.15 -0.04 2.02 1.61 1h3pH1 PRO 119 HG2 -0.14 -0.02 -0.18 -0.04 2.03 1.66 1h3pH1 PRO 119 HG3 -0.29 0.01 -0.14 -0.04 2.03 1.57 1h3pH1 PRO 119 HD2 -0.03 0.04 0.12 -0.04 3.68 3.77 1h3pH1 PRO 119 HD3 -0.36 0.07 0.14 -0.04 3.65 3.47 1h3pH1 SER 120 H -0.06 0.58 0.21 -0.55 8.46 8.65 1h3pH1 SER 120 HA -0.20 0.11 0.79 -0.75 4.49 4.44 1h3pH1 SER 120 HB2 -0.12 0.04 0.15 -0.04 3.95 3.98 1h3pH1 SER 120 HB3 -0.60 -0.05 -0.03 -0.04 3.93 3.21 1h3pH1 VAL 121 H -0.28 0.18 0.04 -0.55 8.24 7.63 1h3pH1 VAL 121 HA -0.25 0.34 1.02 -0.75 4.13 4.48 1h3pH1 VAL 121 HB -0.13 -0.02 0.01 -0.04 2.12 1.94 1h3pH1 VAL 121 HG13 -0.12 -0.00 -0.27 -0.04 0.97 0.54 1h3pH1 VAL 121 HG23 -0.14 0.00 -0.23 -0.04 0.95 0.54 1h3pH1 TYR 122 H -0.08 0.72 0.30 -0.55 8.29 8.68 1h3pH1 TYR 122 HA 0.02 0.22 0.96 -0.75 4.56 5.01 1h3pH1 TYR 122 HB2 0.04 -0.10 0.11 -0.04 3.06 3.07 1h3pH1 TYR 122 HB3 0.04 0.06 0.05 -0.04 2.98 3.09 1h3pH1 TYR 122 HD2 0.03 0.01 -0.05 -0.04 7.15 7.10 1h3pH1 TYR 122 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 1h3pH1 PRO 123 HA 0.15 0.17 0.68 -0.51 4.44 4.93 1h3pH1 PRO 123 HB2 0.11 -0.04 0.01 -0.04 2.28 2.32 1h3pH1 PRO 123 HB3 0.12 0.08 -0.04 -0.04 2.02 2.14 1h3pH1 PRO 123 HG2 0.09 0.02 0.13 -0.04 2.03 2.22 1h3pH1 PRO 123 HG3 0.08 0.06 0.04 -0.04 2.03 2.17 1h3pH1 PRO 123 HD2 0.14 0.07 0.25 -0.04 3.68 4.11 1h3pH1 PRO 123 HD3 0.17 0.21 0.29 -0.04 3.65 4.28 1h3pH1 LEU 124 H 0.20 0.52 -0.00 -0.55 8.37 8.55 1h3pH1 LEU 124 HA 0.10 0.19 0.85 -0.75 4.35 4.74 1h3pH1 LEU 124 HB2 0.16 -0.19 0.22 -0.04 1.64 1.79 1h3pH1 LEU 124 HB3 0.10 0.12 0.04 -0.04 1.64 1.85 1h3pH1 LEU 124 HG 0.18 -0.05 -0.35 -0.04 1.64 1.38 1h3pH1 LEU 124 HD13 0.15 -0.01 -0.05 -0.04 0.93 0.98 1h3pH1 LEU 124 HD23 0.11 0.06 -0.16 -0.04 0.89 0.85 1h3pH1 ALA 125 H 0.07 0.18 -0.04 -0.55 8.40 8.07 1h3pH1 ALA 125 HA 0.06 0.13 0.63 -0.75 4.34 4.40 1h3pH1 ALA 125 HB3 0.05 -0.01 0.05 -0.04 1.41 1.46 1h3pH1 PRO 126 HA 0.02 0.06 0.29 -0.51 4.44 4.30 1h3pH1 PRO 126 HB2 0.01 -0.28 0.08 -0.04 2.28 2.05 1h3pH1 PRO 126 HB3 0.01 0.07 0.04 -0.04 2.02 2.09 1h3pH1 PRO 126 HG2 0.02 0.02 -0.03 -0.04 2.03 2.00 1h3pH1 PRO 126 HG3 0.01 0.09 -0.00 -0.04 2.03 2.10 1h3pH1 PRO 126 HD2 0.04 0.07 0.12 -0.04 3.68 3.87 1h3pH1 PRO 126 HD3 0.02 0.16 0.10 -0.04 3.65 3.88 1h3pH1 GLY 127 H 0.01 0.11 -0.13 -0.55 8.43 7.87 1h3pH1 GLY 127 HA2 0.01 0.07 0.32 -0.51 4.01 3.90 1h3pH1 GLY 127 HA3 0.01 0.07 0.52 -0.51 4.01 4.10 1h3pH1 SER 128 H 0.01 0.31 -0.00 -0.55 8.46 8.23 1h3pH1 SER 128 HA 0.01 0.17 0.37 -0.75 4.49 4.29 1h3pH1 SER 128 HB2 0.00 -0.02 -0.12 -0.04 3.95 3.77 1h3pH1 SER 128 HB3 0.00 0.00 0.05 -0.04 3.93 3.94 1h3pH1 ASN 133 HA -0.00 -0.06 0.17 -0.75 4.76 4.11 1h3pH1 ASN 133 HB2 -0.00 0.05 0.02 -0.04 2.88 2.91 1h3pH1 ASN 133 HB3 -0.00 -0.11 0.10 -0.04 2.79 2.74 1h3pH1 ASN 133 HD21 0.00 -0.01 0.12 -0.04 7.03 7.10 1h3pH1 ASN 133 HD22 0.00 0.02 0.39 -0.04 7.74 8.11 1h3pH1 SER 134 H -0.00 0.05 0.13 -0.55 8.46 8.09 1h3pH1 SER 134 HA -0.00 0.15 0.72 -0.75 4.49 4.60 1h3pH1 SER 134 HB2 -0.00 0.01 0.10 -0.04 3.95 4.01 1h3pH1 SER 134 HB3 -0.00 -0.04 0.18 -0.04 3.93 4.03 1h3pH1 MET 135 H -0.01 0.11 0.14 -0.55 8.47 8.17 1h3pH1 MET 135 HA -0.02 0.12 0.92 -0.75 4.52 4.78 1h3pH1 MET 135 HB2 -0.01 -0.03 -0.07 -0.04 2.15 2.00 1h3pH1 MET 135 HB3 -0.02 0.08 -0.13 -0.04 2.03 1.91 1h3pH1 MET 135 HG2 -0.01 -0.16 -0.37 -0.04 2.63 2.04 1h3pH1 MET 135 HG3 -0.01 0.01 -0.11 -0.04 2.56 2.41 1h3pH1 MET 135 HE3 -0.03 -0.00 -0.26 -0.04 2.10 1.77 1h3pH1 VAL 136 H -0.03 0.98 0.22 -0.55 8.24 8.85 1h3pH1 VAL 136 HA -0.02 0.13 0.89 -0.75 4.13 4.38 1h3pH1 VAL 136 HB -0.04 -0.05 0.03 -0.04 2.12 2.02 1h3pH1 VAL 136 HG13 -0.02 0.00 -0.12 -0.04 0.97 0.79 1h3pH1 VAL 136 HG23 -0.02 0.08 -0.21 -0.04 0.95 0.76 1h3pH1 THR 137 H -0.03 0.21 0.10 -0.55 8.28 8.02 1h3pH1 THR 137 HA -0.10 0.34 1.13 -0.75 4.39 5.01 1h3pH1 THR 137 HB -0.01 -0.01 0.15 -0.04 4.32 4.41 1h3pH1 THR 137 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.03 1h3pH1 LEU 138 H -0.23 0.62 0.32 -0.55 8.37 8.53 1h3pH1 LEU 138 HA -0.02 0.25 0.85 -0.75 4.35 4.68 1h3pH1 LEU 138 HB2 -0.40 -0.01 0.05 -0.04 1.64 1.24 1h3pH1 LEU 138 HB3 -0.01 0.01 0.09 -0.04 1.64 1.69 1h3pH1 LEU 138 HG 0.02 -0.03 -0.01 -0.04 1.64 1.57 1h3pH1 LEU 138 HD13 0.02 0.02 -0.06 -0.04 0.93 0.87 1h3pH1 LEU 138 HD23 -0.09 -0.03 -0.18 -0.04 0.89 0.54 1h3pH1 GLY 139 H 0.16 0.37 0.34 -0.55 8.43 8.76 1h3pH1 GLY 139 HA2 0.30 0.45 1.05 -0.51 4.01 5.30 1h3pH1 GLY 139 HA3 0.21 -0.06 0.37 -0.51 4.01 4.01 1h3pH1 CYS 140 H 0.31 0.11 0.13 -0.55 8.50 8.50 1h3pH1 CYS 140 HA 0.18 0.21 0.69 -0.75 4.58 4.90 1h3pH1 CYS 140 HB2 0.16 0.01 -0.17 -0.04 2.97 2.93 1h3pH1 CYS 140 HB3 -0.06 -0.03 -0.06 -0.04 2.97 2.78 1h3pH1 LEU 141 H 0.17 0.54 0.21 -0.55 8.37 8.75 1h3pH1 LEU 141 HA 0.15 0.13 0.75 -0.75 4.35 4.62 1h3pH1 LEU 141 HB2 0.20 0.01 0.12 -0.04 1.64 1.93 1h3pH1 LEU 141 HB3 0.32 -0.04 0.15 -0.04 1.64 2.03 1h3pH1 LEU 141 HG 0.13 -0.03 -0.03 -0.04 1.64 1.66 1h3pH1 LEU 141 HD13 0.18 -0.00 -0.05 -0.04 0.93 1.01 1h3pH1 LEU 141 HD23 0.14 0.04 -0.13 -0.04 0.89 0.90 1h3pH1 VAL 142 H 0.11 0.65 0.31 -0.55 8.24 8.76 1h3pH1 VAL 142 HA -0.05 0.23 0.79 -0.75 4.13 4.34 1h3pH1 VAL 142 HB 0.08 -0.06 0.16 -0.04 2.12 2.26 1h3pH1 VAL 142 HG13 -0.13 -0.01 -0.18 -0.04 0.97 0.60 1h3pH1 VAL 142 HG23 -0.06 0.03 -0.20 -0.04 0.95 0.68 1h3pH1 LYS 143 H -0.01 0.65 0.19 -0.55 8.42 8.70 1h3pH1 LYS 143 HA 0.14 0.12 1.16 -0.75 4.32 5.00 1h3pH1 LYS 143 HB2 0.15 -0.04 -0.05 -0.04 1.87 1.89 1h3pH1 LYS 143 HB3 0.20 0.06 0.05 -0.04 1.79 2.06 1h3pH1 LYS 143 HG2 0.11 0.09 -0.29 -0.04 1.46 1.34 1h3pH1 LYS 143 HG3 0.08 -0.08 0.05 -0.04 1.46 1.47 1h3pH1 LYS 143 HD2 0.21 -0.01 -0.05 -0.04 1.69 1.80 1h3pH1 LYS 143 HD3 0.14 0.01 -0.06 -0.04 1.68 1.73 1h3pH1 LYS 143 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.98 1h3pH1 LYS 143 HE3 0.07 -0.02 -0.04 -0.04 2.99 2.96 1h3pH1 GLY 144 H 0.04 0.12 0.15 -0.55 8.43 8.19 1h3pH1 GLY 144 HA2 -0.00 -0.01 0.32 -0.51 4.01 3.81 1h3pH1 GLY 144 HA3 0.05 0.00 0.38 -0.51 4.01 3.93 1h3pH1 TYR 145 H -0.19 0.44 0.17 -0.55 8.29 8.16 1h3pH1 TYR 145 HA -0.02 0.54 0.80 -0.75 4.56 5.13 1h3pH1 TYR 145 HB2 -0.59 0.02 -0.00 -0.04 3.06 2.44 1h3pH1 TYR 145 HB3 -0.20 -0.06 -0.33 -0.04 2.98 2.34 1h3pH1 TYR 145 HD2 -0.04 0.12 -0.38 -0.04 7.15 6.81 1h3pH1 TYR 145 HE2 -0.01 -0.04 -0.22 -0.04 6.85 6.54 1h3pH1 PHE 146 H 0.31 0.47 0.23 -0.55 8.34 8.79 1h3pH1 PHE 146 HA 0.33 -0.08 0.43 -0.75 4.62 4.54 1h3pH1 PHE 146 HB2 0.03 0.13 -0.04 -0.04 3.15 3.23 1h3pH1 PHE 146 HB3 0.09 0.14 0.04 -0.04 3.06 3.29 1h3pH1 PHE 146 HD2 0.05 0.01 -0.45 -0.04 7.28 6.84 1h3pH1 PHE 146 HE2 0.08 0.00 -0.23 -0.04 7.38 7.19 1h3pH1 PHE 146 HZ 0.07 -0.07 -0.15 -0.04 7.32 7.13 1h3pH1 PRO 147 HA -0.86 0.06 0.24 -0.51 4.44 3.37 1h3pH1 PRO 147 HB2 -0.44 -0.16 0.14 -0.04 2.28 1.78 1h3pH1 PRO 147 HB3 -1.57 0.02 -0.00 -0.04 2.02 0.42 1h3pH1 PRO 147 HG2 -0.16 0.14 -0.01 -0.04 2.03 1.95 1h3pH1 PRO 147 HG3 -0.19 0.00 0.01 -0.04 2.03 1.81 1h3pH1 PRO 147 HD2 -0.02 0.04 0.06 -0.04 3.68 3.71 1h3pH1 PRO 147 HD3 0.05 0.14 0.29 -0.04 3.65 4.09 1h3pH1 GLU 148 H -0.24 0.06 0.05 -0.55 8.60 7.92 1h3pH1 GLU 148 HA 0.10 0.16 0.58 -0.75 4.29 4.38 1h3pH1 GLU 148 HB2 -0.19 -0.03 0.01 -0.04 2.09 1.84 1h3pH1 GLU 148 HB3 -0.12 0.02 0.02 -0.04 1.99 1.87 1h3pH1 GLU 148 HG2 -1.02 -0.04 -0.17 -0.04 2.34 1.07 1h3pH1 GLU 148 HG3 -0.65 0.01 -0.06 -0.04 2.34 1.60 1h3pH1 PRO 149 HA 0.00 0.03 0.32 -0.51 4.44 4.28 1h3pH1 PRO 149 HB2 -0.03 0.02 0.03 -0.04 2.28 2.26 1h3pH1 PRO 149 HB3 -0.03 0.02 0.03 -0.04 2.02 2.00 1h3pH1 PRO 149 HG2 -0.04 0.04 -0.10 -0.04 2.03 1.89 1h3pH1 PRO 149 HG3 -0.03 0.04 -0.01 -0.04 2.03 1.99 1h3pH1 PRO 149 HD2 -0.07 0.01 0.16 -0.04 3.68 3.73 1h3pH1 PRO 149 HD3 -0.05 0.12 0.33 -0.04 3.65 4.00 1h3pH1 VAL 150 H -0.05 0.24 0.06 -0.55 8.24 7.95 1h3pH1 VAL 150 HA -0.12 0.35 0.86 -0.75 4.13 4.47 1h3pH1 VAL 150 HB -0.43 -0.12 -0.08 -0.04 2.12 1.45 1h3pH1 VAL 150 HG13 -0.19 -0.01 -0.20 -0.04 0.97 0.53 1h3pH1 VAL 150 HG23 -0.75 0.07 -0.05 -0.04 0.95 0.17 1h3pH1 THR 151 H -0.07 0.34 0.20 -0.55 8.28 8.21 1h3pH1 THR 151 HA -0.04 0.13 0.87 -0.75 4.39 4.60 1h3pH1 THR 151 HB -0.03 0.03 0.02 -0.04 4.32 4.31 1h3pH1 THR 151 HG23 -0.03 0.00 -0.05 -0.04 1.22 1.10 1h3pH1 VAL 152 H -0.04 0.21 0.15 -0.55 8.24 8.02 1h3pH1 VAL 152 HA -0.16 0.29 0.96 -0.75 4.13 4.47 1h3pH1 VAL 152 HB -0.03 -0.01 0.03 -0.04 2.12 2.08 1h3pH1 VAL 152 HG13 -0.30 -0.01 -0.27 -0.04 0.97 0.36 1h3pH1 VAL 152 HG23 -0.07 0.02 -0.28 -0.04 0.95 0.58 1h3pH1 THR 153 H -0.22 0.45 0.19 -0.55 8.28 8.16 1h3pH1 THR 153 HA 0.00 0.27 0.87 -0.75 4.39 4.78 1h3pH1 THR 153 HB 0.00 -0.05 0.01 -0.04 4.32 4.23 1h3pH1 THR 153 HG23 -0.02 0.03 -0.24 -0.04 1.22 0.95 1h3pH1 TRP 154 H 0.21 0.34 0.11 -0.55 7.97 8.08 1h3pH1 TRP 154 HA -0.01 0.20 1.10 -0.75 4.62 5.16 1h3pH1 TRP 154 HB2 -0.02 0.20 0.08 -0.04 3.23 3.45 1h3pH1 TRP 154 HB3 -0.01 -0.01 -0.08 -0.04 3.23 3.09 1h3pH1 TRP 154 HD1 -0.03 0.02 -0.19 -0.04 7.22 6.98 1h3pH1 TRP 154 HE1 0.00 0.03 -0.31 -0.04 10.20 9.88 1h3pH1 TRP 154 HE3 0.01 -0.09 -0.38 -0.04 7.59 7.08 1h3pH1 TRP 154 HZ2 0.04 0.21 -0.35 -0.04 7.44 7.30 1h3pH1 TRP 154 HZ3 0.02 -0.02 -0.23 -0.04 7.13 6.86 1h3pH1 TRP 154 HH2 0.04 0.33 -0.29 -0.04 7.19 7.23 1h3pH1 ASN 155 H 0.13 0.91 0.35 -0.55 8.53 9.38 1h3pH1 ASN 155 HA 0.07 0.06 0.36 -0.75 4.76 4.50 1h3pH1 ASN 155 HB2 0.13 0.03 -0.20 -0.04 2.88 2.79 1h3pH1 ASN 155 HB3 0.07 0.03 0.21 -0.04 2.79 3.06 1h3pH1 ASN 155 HD21 0.10 0.21 0.20 -0.04 7.03 7.49 1h3pH1 ASN 155 HD22 0.08 -0.01 -0.02 -0.04 7.74 7.75 1h3pH1 SER 156 H 0.00 0.13 -0.16 -0.55 8.46 7.89 1h3pH1 SER 156 HA -0.01 0.05 0.19 -0.75 4.49 3.98 1h3pH1 SER 156 HB2 0.01 -0.02 -0.10 -0.04 3.95 3.79 1h3pH1 SER 156 HB3 0.02 0.19 -0.01 -0.04 3.93 4.09 1h3pH1 GLY 157 H 0.05 0.02 -0.74 -0.55 8.43 7.21 1h3pH1 GLY 157 HA2 0.06 -0.07 0.22 -0.51 4.01 3.71 1h3pH1 GLY 157 HA3 0.03 0.10 0.34 -0.51 4.01 3.97 1h3pH1 SER 158 H 0.04 0.38 -0.72 -0.55 8.46 7.61 1h3pH1 SER 158 HA 0.02 -0.02 0.33 -0.75 4.49 4.07 1h3pH1 SER 158 HB2 0.03 0.03 0.13 -0.04 3.95 4.10 1h3pH1 SER 158 HB3 0.05 0.02 0.14 -0.04 3.93 4.10 1h3pH1 LEU 159 H 0.09 0.28 -0.31 -0.55 8.37 7.88 1h3pH1 LEU 159 HA 0.01 0.03 0.62 -0.75 4.35 4.26 1h3pH1 LEU 159 HB2 0.12 -0.06 0.07 -0.04 1.64 1.73 1h3pH1 LEU 159 HB3 -0.02 0.10 -0.00 -0.04 1.64 1.69 1h3pH1 LEU 159 HG 0.09 -0.02 -0.10 -0.04 1.64 1.57 1h3pH1 LEU 159 HD13 0.03 -0.00 -0.11 -0.04 0.93 0.81 1h3pH1 LEU 159 HD23 0.01 0.01 -0.12 -0.04 0.89 0.75 1h3pH1 SER 160 H 0.01 0.23 0.18 -0.55 8.46 8.34 1h3pH1 SER 160 HA 0.02 0.10 0.62 -0.75 4.49 4.48 1h3pH1 SER 160 HB2 -0.00 -0.02 0.19 -0.04 3.95 4.08 1h3pH1 SER 160 HB3 -0.01 -0.07 0.01 -0.04 3.93 3.82 1h3pH1 SER 161 H -0.03 0.04 0.10 -0.55 8.46 8.04 1h3pH1 GLY 163 H -0.13 0.13 0.17 -0.55 8.43 8.05 1h3pH1 GLY 163 HA2 -0.13 -0.01 0.31 -0.51 4.01 3.67 1h3pH1 GLY 163 HA3 -0.12 0.19 0.57 -0.51 4.01 4.14 1h3pH1 VAL 164 H -0.25 0.13 -0.21 -0.55 8.24 7.37 1h3pH1 VAL 164 HA -0.25 0.24 0.86 -0.75 4.13 4.23 1h3pH1 VAL 164 HB -0.08 0.08 0.07 -0.04 2.12 2.15 1h3pH1 VAL 164 HG13 0.15 0.01 -0.13 -0.04 0.97 0.95 1h3pH1 VAL 164 HG23 -0.08 0.03 -0.26 -0.04 0.95 0.60 1h3pH1 HIS 165 H -0.08 0.47 0.03 -0.55 8.41 8.28 1h3pH1 HIS 165 HA -0.19 0.15 0.79 -0.75 4.63 4.63 1h3pH1 HIS 165 HB2 -0.29 -0.08 0.08 -0.04 3.26 2.93 1h3pH1 HIS 165 HB3 -0.63 0.01 -0.04 -0.04 3.20 2.49 1h3pH1 HIS 165 HD2 -0.05 0.01 -0.24 -0.04 6.97 6.65 1h3pH1 HIS 165 HE1 -0.03 -0.02 -0.05 -0.04 7.75 7.60 1h3pH1 THR 166 H -0.10 0.23 0.06 -0.55 8.28 7.92 1h3pH1 THR 166 HA -0.01 0.20 1.12 -0.75 4.39 4.94 1h3pH1 THR 166 HB 0.00 -0.03 0.22 -0.04 4.32 4.46 1h3pH1 THR 166 HG23 0.06 0.02 -0.02 -0.04 1.22 1.23 1h3pH1 PHE 167 H -0.02 0.22 0.10 -0.55 8.34 8.09 1h3pH1 PHE 167 HA 0.07 0.06 0.50 -0.75 4.62 4.50 1h3pH1 PHE 167 HB2 0.08 -0.09 0.10 -0.04 3.15 3.19 1h3pH1 PHE 167 HB3 0.06 0.06 0.09 -0.04 3.06 3.24 1h3pH1 PHE 167 HD2 0.07 0.00 -0.10 -0.04 7.28 7.21 1h3pH1 PHE 167 HE2 0.03 -0.02 -0.07 -0.04 7.38 7.27 1h3pH1 PHE 167 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 1h3pH1 PRO 168 HA 0.11 0.01 0.49 -0.51 4.44 4.54 1h3pH1 PRO 168 HB2 0.11 0.07 0.05 -0.04 2.28 2.46 1h3pH1 PRO 168 HB3 0.08 -0.01 0.15 -0.04 2.02 2.20 1h3pH1 PRO 168 HG2 0.10 0.01 0.11 -0.04 2.03 2.21 1h3pH1 PRO 168 HG3 0.08 0.06 0.13 -0.04 2.03 2.26 1h3pH1 PRO 168 HD2 0.22 0.06 0.22 -0.04 3.68 4.14 1h3pH1 PRO 168 HD3 0.16 0.13 0.27 -0.04 3.65 4.17 1h3pH1 ALA 169 H 0.10 0.01 0.16 -0.55 8.40 8.13 1h3pH1 ALA 169 HA 0.16 0.31 0.56 -0.75 4.34 4.62 1h3pH1 ALA 169 HB3 0.17 -0.06 -0.03 -0.04 1.41 1.45 1h3pH1 VAL 170 H 0.14 0.33 0.35 -0.55 8.24 8.50 1h3pH1 VAL 170 HA 0.12 0.13 0.89 -0.75 4.13 4.52 1h3pH1 VAL 170 HB 0.03 -0.00 -0.03 -0.04 2.12 2.08 1h3pH1 VAL 170 HG13 0.06 0.02 -0.12 -0.04 0.97 0.89 1h3pH1 VAL 170 HG23 0.04 0.05 0.12 -0.04 0.95 1.12 1h3pH1 LEU 171 H 0.05 0.16 0.10 -0.55 8.37 8.14 1h3pH1 LEU 171 HA -0.40 0.23 0.62 -0.75 4.35 4.04 1h3pH1 LEU 171 HB2 -0.15 0.01 0.01 -0.04 1.64 1.48 1h3pH1 LEU 171 HB3 -0.08 -0.00 0.13 -0.04 1.64 1.65 1h3pH1 LEU 171 HG -0.22 -0.13 -0.20 -0.04 1.64 1.04 1h3pH1 LEU 171 HD13 -1.20 0.04 -0.31 -0.04 0.93 -0.58 1h3pH1 LEU 171 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 1h3pH1 GLN 172 H -0.18 0.83 0.25 -0.55 8.47 8.82 1h3pH1 GLN 172 HA -0.07 0.07 0.84 -0.75 4.36 4.45 1h3pH1 GLN 172 HB2 -0.05 0.10 0.05 -0.04 2.15 2.20 1h3pH1 GLN 172 HB3 -0.05 0.01 0.03 -0.04 2.02 1.97 1h3pH1 GLN 172 HG2 -0.03 0.05 -0.20 -0.04 2.40 2.19 1h3pH1 GLN 172 HG3 -0.02 -0.00 -0.06 -0.04 2.39 2.27 1h3pH1 GLN 172 HE21 -0.02 -0.04 0.03 -0.04 6.97 6.90 1h3pH1 GLN 172 HE22 -0.02 0.05 0.04 -0.04 7.69 7.73 1h3pH1 SER 173 H -0.08 0.14 0.07 -0.55 8.46 8.05 1h3pH1 SER 173 HA -0.08 0.00 0.33 -0.75 4.49 3.99 1h3pH1 SER 173 HB2 -0.06 0.26 0.11 -0.04 3.95 4.22 1h3pH1 SER 173 HB3 -0.06 0.01 0.16 -0.04 3.93 3.99 1h3pH1 ASP 174 H -0.14 0.03 -0.08 -0.55 8.40 7.66 1h3pH1 ASP 174 HA -0.22 -0.05 0.21 -0.75 4.63 3.82 1h3pH1 ASP 174 HB2 -0.22 0.22 -0.17 -0.04 2.71 2.50 1h3pH1 ASP 174 HB3 -0.50 -0.02 0.20 -0.04 2.70 2.33 1h3pH1 LEU 175 H -0.21 -0.02 -0.61 -0.55 8.37 6.99 1h3pH1 LEU 175 HA -0.04 0.26 0.71 -0.75 4.35 4.53 1h3pH1 LEU 175 HB2 -0.09 0.21 0.01 -0.04 1.64 1.73 1h3pH1 LEU 175 HB3 -0.07 -0.10 -0.02 -0.04 1.64 1.40 1h3pH1 LEU 175 HG -0.07 0.10 -0.20 -0.04 1.64 1.43 1h3pH1 LEU 175 HD13 -0.01 -0.05 -0.03 -0.04 0.93 0.80 1h3pH1 LEU 175 HD23 -0.00 0.10 -0.07 -0.04 0.89 0.89 1h3pH1 TYR 176 H -0.20 0.91 0.31 -0.55 8.29 8.76 1h3pH1 TYR 176 HA -0.17 0.25 0.76 -0.75 4.56 4.64 1h3pH1 TYR 176 HB2 -1.28 0.13 -0.06 -0.04 3.06 1.80 1h3pH1 TYR 176 HB3 -0.50 -0.05 -0.10 -0.04 2.98 2.29 1h3pH1 TYR 176 HD2 -0.07 0.05 -0.28 -0.04 7.15 6.81 1h3pH1 TYR 176 HE2 -0.02 -0.02 -0.13 -0.04 6.85 6.64 1h3pH1 THR 177 H 0.05 0.16 0.31 -0.55 8.28 8.25 1h3pH1 THR 177 HA 0.13 0.32 0.93 -0.75 4.39 5.02 1h3pH1 THR 177 HB 0.04 0.01 0.12 -0.04 4.32 4.45 1h3pH1 THR 177 HG23 0.10 0.01 -0.16 -0.04 1.22 1.13 1h3pH1 LEU 178 H 0.24 0.73 0.33 -0.55 8.37 9.12 1h3pH1 LEU 178 HA 0.17 0.18 0.81 -0.75 4.35 4.75 1h3pH1 LEU 178 HB2 0.19 0.14 -0.11 -0.04 1.64 1.82 1h3pH1 LEU 178 HB3 0.28 -0.15 -0.12 -0.04 1.64 1.61 1h3pH1 LEU 178 HG 0.17 0.28 0.02 -0.04 1.64 2.07 1h3pH1 LEU 178 HD13 0.11 -0.04 -0.04 -0.04 0.93 0.92 1h3pH1 LEU 178 HD23 0.11 -0.04 -0.42 -0.04 0.89 0.50 1h3pH1 SER 179 H 0.28 0.28 0.21 -0.55 8.46 8.68 1h3pH1 SER 179 HA 0.21 0.25 0.97 -0.75 4.49 5.16 1h3pH1 SER 179 HB2 0.19 -0.01 0.02 -0.04 3.95 4.11 1h3pH1 SER 179 HB3 0.32 -0.01 -0.01 -0.04 3.93 4.19 1h3pH1 SER 180 H 0.32 0.12 0.15 -0.55 8.46 8.50 1h3pH1 SER 180 HA 0.21 0.24 0.97 -0.75 4.49 5.16 1h3pH1 SER 180 HB2 0.18 0.04 -0.07 -0.04 3.95 4.06 1h3pH1 SER 180 HB3 0.28 -0.02 0.02 -0.04 3.93 4.17 1h3pH1 SER 181 H 0.14 0.59 0.36 -0.55 8.46 9.00 1h3pH1 SER 181 HA 0.11 0.34 0.96 -0.75 4.49 5.15 1h3pH1 SER 181 HB2 0.12 0.04 0.10 -0.04 3.95 4.18 1h3pH1 SER 181 HB3 0.32 -0.07 0.11 -0.04 3.93 4.25 1h3pH1 VAL 182 H -0.22 0.30 0.21 -0.55 8.24 7.98 1h3pH1 VAL 182 HA -0.39 0.32 0.59 -0.75 4.13 3.90 1h3pH1 VAL 182 HB -1.90 0.10 -0.14 -0.04 2.12 0.14 1h3pH1 VAL 182 HG13 -1.65 -0.01 -0.18 -0.04 0.97 -0.91 1h3pH1 VAL 182 HG23 -0.59 -0.01 -0.21 -0.04 0.95 0.10 1h3pH1 THR 183 H -0.20 0.42 0.30 -0.55 8.28 8.25 1h3pH1 THR 183 HA -0.14 0.48 1.38 -0.75 4.39 5.36 1h3pH1 THR 183 HB -0.06 -0.07 0.00 -0.04 4.32 4.15 1h3pH1 THR 183 HG23 -0.04 -0.03 -0.26 -0.04 1.22 0.85 1h3pH1 VAL 184 H -0.08 0.67 0.40 -0.55 8.24 8.68 1h3pH1 VAL 184 HA -0.06 0.12 0.75 -0.75 4.13 4.19 1h3pH1 VAL 184 HB -0.04 -0.00 0.10 -0.04 2.12 2.14 1h3pH1 VAL 184 HG13 -0.09 -0.01 -0.25 -0.04 0.97 0.57 1h3pH1 VAL 184 HG23 -0.06 0.06 -0.04 -0.04 0.95 0.87 1h3pH1 PRO 185 HA -0.02 0.10 0.57 -0.51 4.44 4.58 1h3pH1 PRO 185 HB2 -0.01 -0.03 0.11 -0.04 2.28 2.31 1h3pH1 PRO 185 HB3 -0.01 0.05 0.21 -0.04 2.02 2.23 1h3pH1 PRO 185 HG2 -0.01 0.04 0.12 -0.04 2.03 2.13 1h3pH1 PRO 185 HG3 -0.02 0.03 0.11 -0.04 2.03 2.12 1h3pH1 PRO 185 HD2 -0.02 0.10 0.22 -0.04 3.68 3.94 1h3pH1 PRO 185 HD3 -0.03 0.14 0.21 -0.04 3.65 3.93 1h3pH1 SER 186 H -0.01 0.80 0.38 -0.55 8.46 9.09 1h3pH1 SER 186 HA -0.01 0.04 0.32 -0.75 4.49 4.09 1h3pH1 SER 186 HB2 -0.01 -0.14 -0.58 -0.04 3.95 3.19 1h3pH1 SER 186 HB3 -0.01 -0.04 0.03 -0.04 3.93 3.87 1h3pH1 SER 187 H -0.01 -0.06 -0.23 -0.55 8.46 7.62 1h3pH1 SER 187 HA -0.00 0.06 0.34 -0.75 4.49 4.13 1h3pH1 SER 187 HB2 -0.00 0.01 -0.03 -0.04 3.95 3.89 1h3pH1 SER 187 HB3 -0.00 -0.03 0.05 -0.04 3.93 3.91 1h3pH1 PRO 188 HA 0.00 -0.05 0.33 -0.51 4.44 4.21 1h3pH1 PRO 188 HB2 -0.01 -0.09 0.09 -0.04 2.28 2.23 1h3pH1 PRO 188 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.98 1h3pH1 PRO 188 HG2 -0.02 0.00 0.07 -0.04 2.03 2.05 1h3pH1 PRO 188 HG3 -0.01 -0.03 0.06 -0.04 2.03 2.01 1h3pH1 PRO 188 HD2 -0.01 0.20 -0.55 -0.04 3.68 3.28 1h3pH1 PRO 188 HD3 -0.01 -0.03 0.03 -0.04 3.65 3.61 1h3pH1 ARG 189 H -0.01 0.12 -0.07 -0.55 8.46 7.96 1h3pH1 ARG 189 HA 0.01 0.23 0.53 -0.75 4.34 4.36 1h3pH1 ARG 189 HB2 -0.01 -0.07 0.05 -0.04 1.90 1.83 1h3pH1 ARG 189 HB3 0.00 0.00 -0.09 -0.04 1.80 1.67 1h3pH1 ARG 189 HG2 0.02 0.58 0.18 -0.04 1.67 2.42 1h3pH1 ARG 189 HG3 0.02 -0.15 -0.04 -0.04 1.67 1.46 1h3pH1 ARG 189 HD2 0.03 0.04 0.10 -0.04 3.22 3.36 1h3pH1 ARG 189 HD3 0.04 -0.04 0.09 -0.04 3.22 3.27 1h3pH1 PRO 190 HA 0.02 0.09 0.33 -0.51 4.44 4.37 1h3pH1 PRO 190 HB2 0.02 0.01 0.05 -0.04 2.28 2.31 1h3pH1 PRO 190 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 1h3pH1 PRO 190 HG2 0.01 0.01 0.02 -0.04 2.03 2.02 1h3pH1 PRO 190 HG3 0.01 -0.01 0.08 -0.04 2.03 2.07 1h3pH1 PRO 190 HD2 0.01 0.09 0.21 -0.04 3.68 3.94 1h3pH1 PRO 190 HD3 0.01 0.11 0.31 -0.04 3.65 4.04 1h3pH1 SER 191 H 0.01 0.29 -0.09 -0.55 8.46 8.12 1h3pH1 SER 191 HA 0.01 -0.09 0.40 -0.75 4.49 4.07 1h3pH1 SER 191 HB2 0.01 -0.16 0.12 -0.04 3.95 3.88 1h3pH1 SER 191 HB3 0.01 0.23 0.21 -0.04 3.93 4.33 1h3pH1 GLU 192 H 0.01 0.80 -0.12 -0.55 8.60 8.75 1h3pH1 GLU 192 HA 0.02 0.05 0.66 -0.75 4.29 4.26 1h3pH1 GLU 192 HB2 0.01 -0.04 -0.23 -0.04 2.09 1.79 1h3pH1 GLU 192 HB3 0.01 -0.04 0.01 -0.04 1.99 1.94 1h3pH1 GLU 192 HG2 0.01 -0.01 -0.09 -0.04 2.34 2.21 1h3pH1 GLU 192 HG3 0.01 0.27 0.09 -0.04 2.34 2.66 1h3pH1 THR 193 H 0.03 0.06 0.09 -0.55 8.28 7.91 1h3pH1 THR 193 HA 0.04 0.23 0.68 -0.75 4.39 4.59 1h3pH1 THR 193 HB 0.03 0.06 0.04 -0.04 4.32 4.40 1h3pH1 THR 193 HG23 0.04 -0.03 -0.18 -0.04 1.22 1.01 1h3pH1 VAL 194 H 0.08 0.32 0.20 -0.55 8.24 8.29 1h3pH1 VAL 194 HA 0.14 0.13 0.82 -0.75 4.13 4.47 1h3pH1 VAL 194 HB 0.15 -0.00 -0.06 -0.04 2.12 2.17 1h3pH1 VAL 194 HG13 0.01 0.03 -0.23 -0.04 0.97 0.74 1h3pH1 VAL 194 HG23 0.09 -0.00 0.09 -0.04 0.95 1.08 1h3pH1 THR 195 H 0.25 0.19 0.14 -0.55 8.28 8.32 1h3pH1 THR 195 HA 0.17 0.26 0.90 -0.75 4.39 4.97 1h3pH1 THR 195 HB 0.05 -0.02 -0.14 -0.04 4.32 4.17 1h3pH1 THR 195 HG23 0.06 -0.02 -0.21 -0.04 1.22 1.01 1h3pH1 CYS 196 H -0.30 0.54 0.22 -0.55 8.50 8.41 1h3pH1 CYS 196 HA -0.95 0.14 0.94 -0.75 4.58 3.95 1h3pH1 CYS 196 HB2 -1.51 0.05 -0.08 -0.04 2.97 1.38 1h3pH1 CYS 196 HB3 -3.04 0.03 -0.05 -0.04 2.97 -0.12 1h3pH1 ASN 197 H -0.39 0.98 0.39 -0.55 8.53 8.96 1h3pH1 ASN 197 HA -0.17 0.21 1.04 -0.75 4.76 5.08 1h3pH1 ASN 197 HB2 -0.12 -0.03 0.16 -0.04 2.88 2.85 1h3pH1 ASN 197 HB3 -0.09 0.07 0.02 -0.04 2.79 2.74 1h3pH1 ASN 197 HD21 -0.04 -0.16 -0.07 -0.04 7.03 6.72 1h3pH1 ASN 197 HD22 -0.08 0.11 -0.22 -0.04 7.74 7.50 1h3pH1 VAL 198 H -0.17 0.35 0.21 -0.55 8.24 8.08 1h3pH1 VAL 198 HA -0.16 0.21 0.74 -0.75 4.13 4.17 1h3pH1 VAL 198 HB -0.13 -0.03 -0.05 -0.04 2.12 1.87 1h3pH1 VAL 198 HG13 -0.15 0.00 -0.17 -0.04 0.97 0.61 1h3pH1 VAL 198 HG23 -0.19 -0.00 -0.18 -0.04 0.95 0.54 1h3pH1 ALA 199 H -0.11 0.35 0.27 -0.55 8.40 8.36 1h3pH1 ALA 199 HA -0.05 0.33 0.85 -0.75 4.34 4.72 1h3pH1 ALA 199 HB3 -0.05 -0.02 -0.01 -0.04 1.41 1.28 1h3pH1 HIS 200 H 0.01 0.72 0.12 -0.55 8.41 8.72 1h3pH1 HIS 200 HA -0.14 0.28 0.88 -0.75 4.63 4.90 1h3pH1 HIS 200 HB2 -0.18 0.04 -0.10 -0.04 3.26 2.99 1h3pH1 HIS 200 HB3 -0.07 -0.09 0.17 -0.04 3.20 3.17 1h3pH1 HIS 200 HD2 -0.19 0.39 0.09 -0.04 6.97 7.22 1h3pH1 HIS 200 HE1 0.11 0.16 -0.26 -0.04 7.75 7.73 1h3pH1 PRO 201 HA -0.10 0.07 0.44 -0.51 4.44 4.33 1h3pH1 PRO 201 HB2 -0.11 0.07 -0.02 -0.04 2.28 2.18 1h3pH1 PRO 201 HB3 -0.07 0.04 0.07 -0.04 2.02 2.01 1h3pH1 PRO 201 HG2 -0.14 0.07 0.05 -0.04 2.03 1.97 1h3pH1 PRO 201 HG3 -0.07 0.03 -0.00 -0.04 2.03 1.95 1h3pH1 PRO 201 HD2 -0.08 0.35 0.12 -0.04 3.68 4.04 1h3pH1 PRO 201 HD3 -0.07 0.09 -0.11 -0.04 3.65 3.52 1h3pH1 ALA 202 H -0.42 0.22 -0.14 -0.55 8.40 7.52 1h3pH1 ALA 202 HA -0.14 0.07 0.39 -0.75 4.34 3.90 1h3pH1 ALA 202 HB3 -0.26 0.02 0.02 -0.04 1.41 1.15 1h3pH1 SER 203 H -0.40 0.16 -0.54 -0.55 8.46 7.13 1h3pH1 SER 203 HA -0.00 0.22 0.85 -0.75 4.49 4.81 1h3pH1 SER 203 HB2 0.12 0.02 0.09 -0.04 3.95 4.14 1h3pH1 SER 203 HB3 0.25 0.01 -0.17 -0.04 3.93 3.98 1h3pH1 SER 204 H -0.10 0.34 -0.13 -0.55 8.46 8.02 1h3pH1 SER 204 HA -0.04 -0.04 0.29 -0.75 4.49 3.94 1h3pH1 SER 204 HB2 -0.01 0.15 -0.14 -0.04 3.95 3.91 1h3pH1 SER 204 HB3 -0.02 -0.08 0.19 -0.04 3.93 3.98 1h3pH1 THR 205 H 0.01 0.27 -0.41 -0.55 8.28 7.60 1h3pH1 THR 205 HA 0.00 0.12 0.53 -0.75 4.39 4.29 1h3pH1 THR 205 HB 0.10 -0.10 0.11 -0.04 4.32 4.38 1h3pH1 THR 205 HG23 -0.02 0.01 -0.28 -0.04 1.22 0.89 1h3pH1 LYS 206 H -0.02 0.29 0.18 -0.55 8.42 8.32 1h3pH1 LYS 206 HA -0.04 0.21 0.90 -0.75 4.32 4.64 1h3pH1 LYS 206 HB2 -0.02 0.00 0.15 -0.04 1.87 1.96 1h3pH1 LYS 206 HB3 -0.03 -0.02 -0.00 -0.04 1.79 1.69 1h3pH1 LYS 206 HG2 -0.03 0.02 -0.36 -0.04 1.46 1.05 1h3pH1 LYS 206 HG3 -0.02 -0.00 -0.08 -0.04 1.46 1.31 1h3pH1 LYS 206 HD2 -0.04 0.05 -0.03 -0.04 1.69 1.63 1h3pH1 LYS 206 HD3 -0.03 -0.03 -0.06 -0.04 1.68 1.52 1h3pH1 LYS 206 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.85 1h3pH1 LYS 206 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.88 1h3pH1 VAL 207 H -0.07 0.70 0.19 -0.55 8.24 8.51 1h3pH1 VAL 207 HA -0.04 0.14 0.85 -0.75 4.13 4.32 1h3pH1 VAL 207 HB -0.08 -0.03 -0.10 -0.04 2.12 1.87 1h3pH1 VAL 207 HG13 -0.07 -0.02 -0.17 -0.04 0.97 0.68 1h3pH1 VAL 207 HG23 -0.04 -0.01 -0.22 -0.04 0.95 0.64 1h3pH1 ASP 208 H -0.05 0.25 0.19 -0.55 8.40 8.24 1h3pH1 ASP 208 HA -0.11 0.26 1.00 -0.75 4.63 5.04 1h3pH1 ASP 208 HB2 -0.04 -0.00 0.07 -0.04 2.71 2.69 1h3pH1 ASP 208 HB3 -0.04 -0.03 -0.12 -0.04 2.70 2.46 1h3pH1 LYS 209 H -0.12 0.59 0.18 -0.55 8.42 8.51 1h3pH1 LYS 209 HA -0.02 0.16 0.96 -0.75 4.32 4.67 1h3pH1 LYS 209 HB2 -0.07 -0.00 -0.21 -0.04 1.87 1.55 1h3pH1 LYS 209 HB3 -0.06 -0.06 0.05 -0.04 1.79 1.67 1h3pH1 LYS 209 HG2 0.02 0.05 -0.16 -0.04 1.46 1.33 1h3pH1 LYS 209 HG3 0.04 0.03 -0.14 -0.04 1.46 1.34 1h3pH1 LYS 209 HD2 0.02 -0.00 0.12 -0.04 1.69 1.79 1h3pH1 LYS 209 HD3 -0.01 0.07 0.17 -0.04 1.68 1.87 1h3pH1 LYS 209 HE2 0.06 0.08 0.10 -0.04 2.99 3.18 1h3pH1 LYS 209 HE3 0.05 -0.05 0.08 -0.04 2.99 3.03 1h3pH1 LYS 210 H 0.02 0.17 0.09 -0.55 8.42 8.14 1h3pH1 LYS 210 HA 0.08 0.04 0.71 -0.75 4.32 4.40 1h3pH1 LYS 210 HB2 0.04 -0.04 -0.01 -0.04 1.87 1.82 1h3pH1 LYS 210 HB3 0.03 -0.01 0.10 -0.04 1.79 1.87 1h3pH1 LYS 210 HG2 0.06 0.11 -0.55 -0.04 1.46 1.04 1h3pH1 LYS 210 HG3 0.06 -0.04 -0.10 -0.04 1.46 1.33 1h3pH1 LYS 210 HD2 0.03 -0.03 -0.08 -0.04 1.69 1.57 1h3pH1 LYS 210 HD3 0.04 0.03 -0.17 -0.04 1.68 1.54 1h3pH1 LYS 210 HE2 0.03 -0.04 -0.07 -0.04 2.99 2.87 1h3pH1 LYS 210 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1h3pH1 ILE 211 H 0.15 0.72 0.42 -0.55 8.25 8.99 1h3pH1 ILE 211 HA 0.11 0.06 0.73 -0.75 4.18 4.33 1h3pH1 ILE 211 HB 0.16 0.02 0.22 -0.04 1.89 2.25 1h3pH1 ILE 211 HG12 0.29 -0.00 0.03 -0.04 1.49 1.76 1h3pH1 ILE 211 HG13 0.21 -0.08 -0.01 -0.04 1.21 1.29 1h3pH1 ILE 211 HG23 0.09 -0.01 -0.19 -0.04 0.93 0.77 1h3pH1 ILE 211 HD13 0.42 -0.01 -0.06 -0.04 0.88 1.18 1h3pH1 VAL 212 H 0.06 0.18 0.22 -0.55 8.24 8.16 1h3pH1 VAL 212 HA 0.04 0.20 0.74 -0.75 4.13 4.36 1h3pH1 VAL 212 HB 0.04 -0.03 0.14 -0.04 2.12 2.22 1h3pH1 VAL 212 HG13 0.03 0.01 -0.13 -0.04 0.97 0.83 1h3pH1 VAL 212 HG23 0.04 0.01 -0.08 -0.04 0.95 0.88 1h3pH1 PRO 213 HA 0.03 0.02 0.35 -0.51 4.44 4.33 1h3pH1 PRO 213 HB2 0.02 0.06 0.14 -0.04 2.28 2.45 1h3pH1 PRO 213 HB3 0.02 0.01 0.13 -0.04 2.02 2.13 1h3pH1 PRO 213 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 1h3pH1 PRO 213 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1h3pH1 PRO 213 HD2 0.03 0.11 0.12 -0.04 3.68 3.90 1h3pH1 PRO 213 HD3 0.03 0.18 0.27 -0.04 3.65 4.09 1h3pH1 ARG 214 H 0.03 0.90 0.07 -0.55 8.46 8.92 1h3pH1 ARG 214 HA 0.03 -0.01 0.30 -0.75 4.34 3.91 1h3pH1 ARG 214 HB2 0.02 0.14 0.11 -0.04 1.90 2.13 1h3pH1 ARG 214 HB3 0.02 -0.05 0.13 -0.04 1.80 1.86 1h3pH1 ARG 214 HG2 0.03 0.02 -0.05 -0.04 1.67 1.63 1h3pH1 ARG 214 HG3 0.02 -0.05 -0.33 -0.04 1.67 1.27 1h3pH1 ARG 214 HD2 0.02 0.04 -0.38 -0.04 3.22 2.86 1h3pH1 ARG 214 HD3 0.02 0.13 -0.03 -0.04 3.22 3.29 1h3pH1 ASP 215 H 0.01 0.05 0.14 -0.55 8.40 8.06 1h3pH1 ASP 215 HA 0.01 0.23 0.81 -0.75 4.63 4.93 1h3pH1 ASP 215 HB2 0.01 -0.02 0.05 -0.04 2.71 2.71 1h3pH1 ASP 215 HB3 0.01 -0.13 0.18 -0.04 2.70 2.72 1h3pH1 CYS 216 H 0.01 0.07 0.06 -0.55 8.50 8.09 1h3pH1 CYS 216 HA 0.01 0.01 0.21 -0.75 4.58 4.06 1h3pH1 CYS 216 HB2 0.01 0.22 0.01 -0.04 2.97 3.17 1h3pH1 CYS 216 HB3 0.01 -0.01 0.07 -0.04 2.97 2.99