============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 1 0.840 -3.298 35.656 51.238 -99.200 -91.000 PHE 3 1.000 -5.288 25.759 56.490 -99.200 -91.000 PHE 11 1.000 -14.742 28.628 55.805 -99.200 -91.000 PHE 33 1.000 -19.511 16.766 43.564 -99.200 -91.000 HIS 36 0.900 -13.127 16.565 53.361 -99.200 -91.000 HIS 40 0.900 0.579 16.163 53.625 -99.200 -91.000 PHE 48 1.000 -8.648 15.540 51.496 -99.200 -91.000 HIS 65 0.900 -11.760 11.982 33.799 -99.200 -91.000 PHE 68 1.000 1.360 17.559 30.061 -99.200 -91.000 TRP 79 1.040 -8.426 2.943 45.093 -99.200 -91.000 TRP6 79 1.020 -10.658 2.862 44.315 -99.200 -91.000 HIS 85 0.900 -13.845 4.870 50.683 -99.200 -91.000 TRP 89 1.040 -4.576 14.445 44.715 -99.200 -91.000 TRP6 89 1.020 -2.546 15.591 44.275 -99.200 -91.000 TYR 103 0.840 -14.910 31.766 44.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2wH1 TYR 2 HA 0.01 -0.11 0.16 -0.75 4.56 3.87 1l2wH1 TYR 2 HB2 0.02 0.08 -0.05 -0.04 3.06 3.07 1l2wH1 TYR 2 HB3 0.01 -0.00 -0.06 -0.04 2.98 2.89 1l2wH1 TYR 2 HD2 0.00 -0.01 -0.15 -0.04 7.15 6.95 1l2wH1 TYR 2 HE2 0.00 0.05 -0.16 -0.04 6.85 6.70 1l2wH1 SER 3 H 0.15 0.04 0.15 -0.55 8.46 8.24 1l2wH1 SER 3 HA 0.11 0.23 0.75 -0.75 4.49 4.83 1l2wH1 SER 3 HB2 0.09 0.00 0.15 -0.04 3.95 4.15 1l2wH1 SER 3 HB3 0.06 0.14 0.01 -0.04 3.93 4.10 1l2wH1 PHE 4 H 0.23 0.21 0.14 -0.55 8.34 8.37 1l2wH1 PHE 4 HA 0.03 0.11 0.38 -0.75 4.62 4.38 1l2wH1 PHE 4 HB2 0.02 0.03 0.14 -0.04 3.15 3.30 1l2wH1 PHE 4 HB3 0.01 -0.01 0.14 -0.04 3.06 3.16 1l2wH1 PHE 4 HD2 0.01 -0.01 -0.10 -0.04 7.28 7.13 1l2wH1 PHE 4 HE2 0.00 0.17 -0.17 -0.04 7.38 7.34 1l2wH1 PHE 4 HZ 0.00 0.10 -0.18 -0.04 7.32 7.21 1l2wH1 GLU 5 H 0.12 0.09 -0.12 -0.55 8.60 8.15 1l2wH1 GLU 5 HA -0.17 0.13 0.35 -0.75 4.29 3.85 1l2wH1 GLU 5 HB2 0.03 -0.06 0.06 -0.04 2.09 2.08 1l2wH1 GLU 5 HB3 -0.02 0.07 -0.03 -0.04 1.99 1.97 1l2wH1 GLU 5 HG2 0.04 0.05 0.03 -0.04 2.34 2.42 1l2wH1 GLU 5 HG3 0.05 0.09 0.04 -0.04 2.34 2.47 1l2wH1 GLN 6 H 0.03 0.04 -0.25 -0.55 8.47 7.75 1l2wH1 GLN 6 HA 0.00 0.11 0.43 -0.75 4.36 4.15 1l2wH1 GLN 6 HB2 0.15 -0.03 0.08 -0.04 2.15 2.32 1l2wH1 GLN 6 HB3 0.02 0.07 0.03 -0.04 2.02 2.10 1l2wH1 GLN 6 HG2 -0.01 0.06 0.00 -0.04 2.40 2.41 1l2wH1 GLN 6 HG3 0.02 -0.12 0.05 -0.04 2.39 2.30 1l2wH1 GLN 6 HE21 -0.05 0.14 -0.04 -0.04 6.97 6.97 1l2wH1 GLN 6 HE22 0.02 -0.13 -0.01 -0.04 7.69 7.53 1l2wH1 ALA 7 H 0.05 0.43 -0.19 -0.55 8.40 8.14 1l2wH1 ALA 7 HA 0.02 0.05 0.42 -0.75 4.34 4.07 1l2wH1 ALA 7 HB3 -0.12 0.03 0.05 -0.04 1.41 1.33 1l2wH1 ILE 8 H -0.33 0.59 -0.05 -0.55 8.25 7.91 1l2wH1 ILE 8 HA -0.18 0.01 0.34 -0.75 4.18 3.59 1l2wH1 ILE 8 HB -0.46 0.07 0.09 -0.04 1.89 1.54 1l2wH1 ILE 8 HG12 -1.09 0.13 0.05 -0.04 1.49 0.55 1l2wH1 ILE 8 HG13 -1.12 0.03 -0.08 -0.04 1.21 -0.00 1l2wH1 ILE 8 HG23 -0.61 -0.00 -0.15 -0.04 0.93 0.13 1l2wH1 ILE 8 HD13 -0.25 -0.02 -0.08 -0.04 0.88 0.49 1l2wH1 THR 9 H -0.16 0.50 -0.23 -0.55 8.28 7.84 1l2wH1 THR 9 HA -0.15 0.03 0.36 -0.75 4.39 3.87 1l2wH1 THR 9 HB -0.04 0.04 0.14 -0.04 4.32 4.42 1l2wH1 THR 9 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 1l2wH1 GLN 10 H 0.02 0.53 -0.19 -0.55 8.47 8.29 1l2wH1 GLN 10 HA 0.06 0.02 0.45 -0.75 4.36 4.14 1l2wH1 GLN 10 HB2 0.13 0.06 0.15 -0.04 2.15 2.46 1l2wH1 GLN 10 HB3 0.08 0.07 0.14 -0.04 2.02 2.27 1l2wH1 GLN 10 HG2 0.07 -0.01 -0.02 -0.04 2.40 2.40 1l2wH1 GLN 10 HG3 0.08 -0.03 0.07 -0.04 2.39 2.47 1l2wH1 GLN 10 HE21 0.38 -0.07 -0.06 -0.04 6.97 7.17 1l2wH1 GLN 10 HE22 0.24 0.06 0.02 -0.04 7.69 7.97 1l2wH1 LEU 11 H 0.04 0.57 -0.15 -0.55 8.37 8.28 1l2wH1 LEU 11 HA 0.12 -0.03 0.40 -0.75 4.35 4.09 1l2wH1 LEU 11 HB2 0.05 -0.07 0.02 -0.04 1.64 1.60 1l2wH1 LEU 11 HB3 0.13 0.14 0.16 -0.04 1.64 2.03 1l2wH1 LEU 11 HG 0.13 0.03 -0.39 -0.04 1.64 1.37 1l2wH1 LEU 11 HD13 0.04 -0.04 -0.16 -0.04 0.93 0.73 1l2wH1 LEU 11 HD23 0.07 -0.01 -0.14 -0.04 0.89 0.77 1l2wH1 PHE 12 H 0.33 0.70 -0.06 -0.55 8.34 8.75 1l2wH1 PHE 12 HA -0.01 -0.01 0.35 -0.75 4.62 4.19 1l2wH1 PHE 12 HB2 -0.02 0.10 0.10 -0.04 3.15 3.29 1l2wH1 PHE 12 HB3 -0.01 0.12 -0.16 -0.04 3.06 2.97 1l2wH1 PHE 12 HD2 -0.03 0.07 -0.12 -0.04 7.28 7.15 1l2wH1 PHE 12 HE2 -0.04 -0.02 -0.05 -0.04 7.38 7.23 1l2wH1 PHE 12 HZ -0.04 -0.01 -0.04 -0.04 7.32 7.19 1l2wH1 GLN 13 H 0.14 0.44 -0.33 -0.55 8.47 8.18 1l2wH1 GLN 13 HA 0.08 0.06 0.50 -0.75 4.36 4.24 1l2wH1 GLN 13 HB2 0.07 0.12 0.17 -0.04 2.15 2.47 1l2wH1 GLN 13 HB3 0.05 -0.07 0.04 -0.04 2.02 2.00 1l2wH1 GLN 13 HG2 0.05 -0.05 0.03 -0.04 2.40 2.39 1l2wH1 GLN 13 HG3 0.07 0.24 0.09 -0.04 2.39 2.75 1l2wH1 GLN 13 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.88 1l2wH1 GLN 13 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 1l2wH1 GLN 14 H 0.10 0.47 -0.15 -0.55 8.47 8.35 1l2wH1 GLN 14 HA 0.06 0.02 0.51 -0.75 4.36 4.20 1l2wH1 GLN 14 HB2 0.22 0.11 0.17 -0.04 2.15 2.60 1l2wH1 GLN 14 HB3 0.13 -0.08 0.08 -0.04 2.02 2.10 1l2wH1 GLN 14 HG2 0.02 -0.07 0.04 -0.04 2.40 2.34 1l2wH1 GLN 14 HG3 0.07 0.25 0.12 -0.04 2.39 2.79 1l2wH1 GLN 14 HE21 0.00 0.18 -0.03 -0.04 6.97 7.09 1l2wH1 GLN 14 HE22 -0.01 -0.06 -0.03 -0.04 7.69 7.55 1l2wH1 LEU 15 H 0.07 0.35 -0.29 -0.55 8.37 7.96 1l2wH1 LEU 15 HA 0.05 0.09 0.61 -0.75 4.35 4.35 1l2wH1 LEU 15 HB2 -0.13 0.02 0.05 -0.04 1.64 1.54 1l2wH1 LEU 15 HB3 -0.12 -0.04 0.09 -0.04 1.64 1.52 1l2wH1 LEU 15 HG 0.01 0.15 -0.04 -0.04 1.64 1.72 1l2wH1 LEU 15 HD13 -0.18 -0.03 -0.13 -0.04 0.93 0.55 1l2wH1 LEU 15 HD23 -0.20 -0.00 -0.08 -0.04 0.89 0.57 1l2wH1 SER 16 H 0.03 0.26 -0.61 -0.55 8.46 7.60 1l2wH1 SER 16 HA 0.02 0.03 0.29 -0.75 4.49 4.07 1l2wH1 SER 16 HB2 -0.01 0.19 -0.01 -0.04 3.95 4.08 1l2wH1 SER 16 HB3 -0.00 -0.10 0.20 -0.04 3.93 3.99 1l2wH1 LEU 17 H -0.01 0.75 -0.03 -0.55 8.37 8.53 1l2wH1 LEU 17 HA -0.06 0.12 0.87 -0.75 4.35 4.52 1l2wH1 LEU 17 HB2 -0.34 -0.06 0.03 -0.04 1.64 1.23 1l2wH1 LEU 17 HB3 -0.30 0.03 -0.02 -0.04 1.64 1.31 1l2wH1 LEU 17 HG -0.25 0.08 -0.21 -0.04 1.64 1.21 1l2wH1 LEU 17 HD13 -0.77 -0.03 -0.02 -0.04 0.93 0.07 1l2wH1 LEU 17 HD23 -0.16 0.02 -0.01 -0.04 0.89 0.69 1l2wH1 SER 18 H 0.01 0.10 0.11 -0.55 8.46 8.14 1l2wH1 SER 18 HA 0.06 0.02 0.37 -0.75 4.49 4.18 1l2wH1 SER 18 HB2 0.04 0.02 -0.02 -0.04 3.95 3.95 1l2wH1 SER 18 HB3 0.03 0.01 0.09 -0.04 3.93 4.02 1l2wH1 ILE 19 H 0.07 0.08 0.13 -0.55 8.25 7.98 1l2wH1 ILE 19 HA 0.14 0.15 0.55 -0.75 4.18 4.26 1l2wH1 ILE 19 HB 0.02 -0.06 0.10 -0.04 1.89 1.91 1l2wH1 ILE 19 HG12 0.09 0.04 -0.04 -0.04 1.49 1.54 1l2wH1 ILE 19 HG13 0.08 0.03 0.04 -0.04 1.21 1.32 1l2wH1 ILE 19 HG23 -0.05 0.03 -0.13 -0.04 0.93 0.74 1l2wH1 ILE 19 HD13 0.02 -0.02 -0.00 -0.04 0.88 0.84 1l2wH1 PRO 20 HA 0.03 -0.01 0.38 -0.51 4.44 4.33 1l2wH1 PRO 20 HB2 -0.06 -0.03 -0.22 -0.04 2.28 1.93 1l2wH1 PRO 20 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 1l2wH1 PRO 20 HG2 -0.09 -0.01 0.06 -0.04 2.03 1.95 1l2wH1 PRO 20 HG3 0.14 0.08 0.07 -0.04 2.03 2.28 1l2wH1 PRO 20 HD2 -0.24 0.02 0.12 -0.04 3.68 3.54 1l2wH1 PRO 20 HD3 0.16 0.36 0.30 -0.04 3.65 4.43 1l2wH1 ASP 21 H 0.01 0.11 0.16 -0.55 8.40 8.13 1l2wH1 ASP 21 HA -0.00 0.09 0.39 -0.75 4.63 4.35 1l2wH1 ASP 21 HB2 0.01 0.02 0.15 -0.04 2.71 2.84 1l2wH1 ASP 21 HB3 0.01 -0.04 0.09 -0.04 2.70 2.71 1l2wH1 THR 22 H -0.00 0.09 -0.21 -0.55 8.28 7.61 1l2wH1 THR 22 HA -0.01 0.19 0.83 -0.75 4.39 4.65 1l2wH1 THR 22 HB 0.01 -0.04 0.03 -0.04 4.32 4.28 1l2wH1 THR 22 HG23 0.01 0.00 -0.23 -0.04 1.22 0.96 1l2wH1 ILE 23 H -0.02 0.17 0.00 -0.55 8.25 7.86 1l2wH1 ILE 23 HA -0.06 0.10 0.63 -0.75 4.18 4.10 1l2wH1 ILE 23 HB -0.02 -0.07 0.15 -0.04 1.89 1.91 1l2wH1 ILE 23 HG12 -0.22 0.04 -0.07 -0.04 1.49 1.21 1l2wH1 ILE 23 HG13 -0.09 0.05 -0.11 -0.04 1.21 1.02 1l2wH1 ILE 23 HG23 -0.08 0.01 -0.15 -0.04 0.93 0.68 1l2wH1 ILE 23 HD13 -0.16 -0.02 0.01 -0.04 0.88 0.67 1l2wH1 GLU 24 H 0.03 0.18 0.13 -0.55 8.60 8.39 1l2wH1 GLU 24 HA 0.05 0.08 0.38 -0.75 4.29 4.04 1l2wH1 GLU 24 HB2 0.06 0.09 0.03 -0.04 2.09 2.22 1l2wH1 GLU 24 HB3 0.04 -0.01 0.11 -0.04 1.99 2.09 1l2wH1 GLU 24 HG2 0.03 0.07 0.08 -0.04 2.34 2.48 1l2wH1 GLU 24 HG3 0.03 0.02 0.06 -0.04 2.34 2.41 1l2wH1 PRO 25 HA -0.09 0.04 0.45 -0.51 4.44 4.32 1l2wH1 PRO 25 HB2 -0.09 0.03 0.05 -0.04 2.28 2.23 1l2wH1 PRO 25 HB3 -0.06 0.00 0.14 -0.04 2.02 2.06 1l2wH1 PRO 25 HG2 -0.01 0.05 0.06 -0.04 2.03 2.09 1l2wH1 PRO 25 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 1l2wH1 PRO 25 HD2 0.02 0.09 0.22 -0.04 3.68 3.97 1l2wH1 PRO 25 HD3 0.02 0.13 0.18 -0.04 3.65 3.94 1l2wH1 VAL 26 H 0.06 0.10 -0.35 -0.55 8.24 7.50 1l2wH1 VAL 26 HA 0.08 0.30 0.99 -0.75 4.13 4.75 1l2wH1 VAL 26 HB 0.05 -0.06 0.08 -0.04 2.12 2.15 1l2wH1 VAL 26 HG13 0.11 0.01 -0.20 -0.04 0.97 0.85 1l2wH1 VAL 26 HG23 0.01 -0.02 -0.17 -0.04 0.95 0.73 1l2wH1 ILE 27 H 0.21 0.68 0.27 -0.55 8.25 8.86 1l2wH1 ILE 27 HA 0.10 0.10 0.81 -0.75 4.18 4.44 1l2wH1 ILE 27 HB 0.13 -0.03 0.08 -0.04 1.89 2.03 1l2wH1 ILE 27 HG12 0.28 0.07 -0.15 -0.04 1.49 1.66 1l2wH1 ILE 27 HG13 -0.13 -0.06 -0.06 -0.04 1.21 0.91 1l2wH1 ILE 27 HG23 0.19 -0.00 -0.13 -0.04 0.93 0.95 1l2wH1 ILE 27 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 1l2wH1 GLY 28 H 0.08 0.19 0.21 -0.55 8.43 8.36 1l2wH1 GLY 28 HA2 -0.21 0.37 1.18 -0.51 4.01 4.84 1l2wH1 GLY 28 HA3 -0.09 -0.01 0.32 -0.51 4.01 3.72 1l2wH1 VAL 29 H -0.20 0.78 0.34 -0.55 8.24 8.60 1l2wH1 VAL 29 HA -0.13 0.16 0.94 -0.75 4.13 4.34 1l2wH1 VAL 29 HB -0.11 -0.02 -0.03 -0.04 2.12 1.91 1l2wH1 VAL 29 HG13 -0.19 0.01 -0.17 -0.04 0.97 0.57 1l2wH1 VAL 29 HG23 -0.09 -0.01 -0.24 -0.04 0.95 0.56 1l2wH1 LYS 30 H -0.12 0.20 0.13 -0.55 8.42 8.08 1l2wH1 LYS 30 HA -0.07 0.24 0.99 -0.75 4.32 4.73 1l2wH1 LYS 30 HB2 -0.07 -0.03 -0.06 -0.04 1.87 1.67 1l2wH1 LYS 30 HB3 -0.07 -0.03 0.14 -0.04 1.79 1.79 1l2wH1 LYS 30 HG2 -0.05 -0.04 -0.10 -0.04 1.46 1.23 1l2wH1 LYS 30 HG3 -0.04 0.08 -0.42 -0.04 1.46 1.04 1l2wH1 LYS 30 HD2 -0.04 0.04 -0.53 -0.04 1.69 1.11 1l2wH1 LYS 30 HD3 -0.05 -0.07 -0.16 -0.04 1.68 1.36 1l2wH1 LYS 30 HE2 -0.07 0.26 -0.24 -0.04 2.99 2.90 1l2wH1 LYS 30 HE3 -0.06 0.01 -0.23 -0.04 2.99 2.67 1l2wH1 VAL 31 H 0.01 0.73 0.17 -0.55 8.24 8.59 1l2wH1 VAL 31 HA -0.03 0.14 0.90 -0.75 4.13 4.39 1l2wH1 VAL 31 HB 0.03 -0.00 0.14 -0.04 2.12 2.26 1l2wH1 VAL 31 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 1l2wH1 VAL 31 HG23 -0.09 0.01 -0.20 -0.04 0.95 0.64 1l2wH1 GLY 32 H -0.01 0.18 0.05 -0.55 8.43 8.11 1l2wH1 GLY 32 HA2 -0.01 0.04 0.32 -0.51 4.01 3.85 1l2wH1 GLY 32 HA3 0.05 0.01 0.47 -0.51 4.01 4.04 1l2wH1 GLU 33 H -0.17 0.13 0.21 -0.55 8.60 8.23 1l2wH1 GLU 33 HA -0.18 0.15 0.63 -0.75 4.29 4.15 1l2wH1 GLU 33 HB2 -0.33 0.01 0.12 -0.04 2.09 1.85 1l2wH1 GLU 33 HB3 -0.26 -0.04 0.06 -0.04 1.99 1.72 1l2wH1 GLU 33 HG2 -0.94 -0.04 0.05 -0.04 2.34 1.37 1l2wH1 GLU 33 HG3 -1.76 0.05 -0.28 -0.04 2.34 0.31 1l2wH1 PHE 34 H 0.07 0.46 -0.08 -0.55 8.34 8.23 1l2wH1 PHE 34 HA -0.02 0.20 0.96 -0.75 4.62 5.01 1l2wH1 PHE 34 HB2 -0.04 -0.01 0.07 -0.04 3.15 3.13 1l2wH1 PHE 34 HB3 -0.01 0.03 -0.09 -0.04 3.06 2.94 1l2wH1 PHE 34 HD2 -0.02 0.11 0.00 -0.04 7.28 7.33 1l2wH1 PHE 34 HE2 -0.01 0.02 -0.09 -0.04 7.38 7.26 1l2wH1 PHE 34 HZ -0.01 0.07 -0.16 -0.04 7.32 7.17 1l2wH1 ALA 35 H 0.06 0.22 0.16 -0.55 8.40 8.30 1l2wH1 ALA 35 HA -0.07 0.10 0.72 -0.75 4.34 4.34 1l2wH1 ALA 35 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.43 1l2wH1 CYS 36 H -0.16 0.88 0.45 -0.55 8.50 9.11 1l2wH1 CYS 36 HA -0.08 0.27 1.03 -0.75 4.58 5.04 1l2wH1 CYS 36 HB2 -0.12 -0.05 0.06 -0.04 2.97 2.82 1l2wH1 CYS 36 HB3 -0.09 -0.01 0.01 -0.04 2.97 2.84 1l2wH1 HIS 37 H -0.26 0.60 0.43 -0.55 8.41 8.64 1l2wH1 HIS 37 HA -0.18 0.33 1.19 -0.75 4.63 5.22 1l2wH1 HIS 37 HB2 -1.69 -0.04 0.09 -0.04 3.26 1.58 1l2wH1 HIS 37 HB3 -0.40 0.00 -0.01 -0.04 3.20 2.75 1l2wH1 HIS 37 HD2 -0.04 -0.02 -0.15 -0.04 6.97 6.72 1l2wH1 HIS 37 HE1 0.01 0.03 -0.08 -0.04 7.75 7.66 1l2wH1 ILE 38 H 0.01 0.72 0.38 -0.55 8.25 8.81 1l2wH1 ILE 38 HA 0.05 0.37 1.18 -0.75 4.18 5.02 1l2wH1 ILE 38 HB 0.13 -0.09 0.06 -0.04 1.89 1.95 1l2wH1 ILE 38 HG12 0.01 0.06 -0.21 -0.04 1.49 1.31 1l2wH1 ILE 38 HG13 -0.01 -0.03 -0.30 -0.04 1.21 0.82 1l2wH1 ILE 38 HG23 0.17 -0.00 -0.08 -0.04 0.93 0.98 1l2wH1 ILE 38 HD13 0.05 -0.02 -0.14 -0.04 0.88 0.73 1l2wH1 THR 39 H 0.18 0.70 0.45 -0.55 8.28 9.06 1l2wH1 THR 39 HA -0.08 0.14 0.65 -0.75 4.39 4.34 1l2wH1 THR 39 HB 0.06 0.03 -0.10 -0.04 4.32 4.27 1l2wH1 THR 39 HG23 0.14 -0.01 -0.23 -0.04 1.22 1.09 1l2wH1 GLU 40 H -0.47 0.25 0.22 -0.55 8.60 8.05 1l2wH1 GLU 40 HA 0.01 0.36 1.10 -0.75 4.29 5.00 1l2wH1 GLU 40 HB2 -0.29 -0.08 0.12 -0.04 2.09 1.80 1l2wH1 GLU 40 HB3 -0.26 -0.02 0.27 -0.04 1.99 1.93 1l2wH1 GLU 40 HG2 -0.02 0.08 -0.05 -0.04 2.34 2.31 1l2wH1 GLU 40 HG3 0.03 0.08 0.05 -0.04 2.34 2.46 1l2wH1 HIS 41 H 0.06 0.40 0.14 -0.55 8.41 8.47 1l2wH1 HIS 41 HA -0.05 -0.11 0.55 -0.75 4.63 4.27 1l2wH1 HIS 41 HB2 -0.06 0.06 -0.22 -0.04 3.26 3.00 1l2wH1 HIS 41 HB3 -0.04 0.00 -0.08 -0.04 3.20 3.04 1l2wH1 HIS 41 HD2 -0.16 0.01 -0.13 -0.04 6.97 6.65 1l2wH1 HIS 41 HE1 -0.07 -0.03 -0.03 -0.04 7.75 7.58 1l2wH1 PRO 42 HA -0.10 0.09 0.30 -0.51 4.44 4.21 1l2wH1 PRO 42 HB2 -0.08 -0.02 0.12 -0.04 2.28 2.26 1l2wH1 PRO 42 HB3 -0.22 0.04 0.09 -0.04 2.02 1.89 1l2wH1 PRO 42 HG2 -0.08 0.07 -0.19 -0.04 2.03 1.79 1l2wH1 PRO 42 HG3 -0.11 0.04 0.01 -0.04 2.03 1.92 1l2wH1 PRO 42 HD2 -0.14 0.12 0.30 -0.04 3.68 3.92 1l2wH1 PRO 42 HD3 -0.35 0.09 0.09 -0.04 3.65 3.44 1l2wH1 VAL 43 H -0.02 0.12 0.10 -0.55 8.24 7.89 1l2wH1 VAL 43 HA -0.00 0.04 0.43 -0.75 4.13 3.84 1l2wH1 VAL 43 HB -0.00 0.01 0.14 -0.04 2.12 2.23 1l2wH1 VAL 43 HG13 0.01 0.00 -0.07 -0.04 0.97 0.86 1l2wH1 VAL 43 HG23 -0.00 0.01 0.08 -0.04 0.95 0.99 1l2wH1 GLY 44 H 0.02 0.12 0.20 -0.55 8.43 8.22 1l2wH1 GLY 44 HA2 0.04 -0.02 0.35 -0.51 4.01 3.87 1l2wH1 GLY 44 HA3 0.02 0.18 0.65 -0.51 4.01 4.35 1l2wH1 GLN 45 H 0.02 0.40 -0.09 -0.55 8.47 8.26 1l2wH1 GLN 45 HA 0.05 0.11 0.93 -0.75 4.36 4.69 1l2wH1 GLN 45 HB2 -0.01 0.09 -0.35 -0.04 2.15 1.84 1l2wH1 GLN 45 HB3 0.03 0.05 -0.21 -0.04 2.02 1.85 1l2wH1 GLN 45 HG2 -0.00 -0.02 -0.58 -0.04 2.40 1.75 1l2wH1 GLN 45 HG3 -0.02 0.02 -0.20 -0.04 2.39 2.15 1l2wH1 GLN 45 HE21 0.02 -0.04 -0.06 -0.04 6.97 6.85 1l2wH1 GLN 45 HE22 0.01 0.01 -0.15 -0.04 7.69 7.51 1l2wH1 ILE 46 H 0.08 0.75 0.27 -0.55 8.25 8.80 1l2wH1 ILE 46 HA 0.14 0.16 0.94 -0.75 4.18 4.66 1l2wH1 ILE 46 HB 0.08 -0.01 0.13 -0.04 1.89 2.05 1l2wH1 ILE 46 HG12 0.08 -0.05 -0.14 -0.04 1.49 1.35 1l2wH1 ILE 46 HG13 0.06 -0.03 -0.09 -0.04 1.21 1.11 1l2wH1 ILE 46 HG23 0.14 -0.00 -0.17 -0.04 0.93 0.86 1l2wH1 ILE 46 HD13 0.25 0.01 -0.14 -0.04 0.88 0.95 1l2wH1 LEU 47 H 0.14 0.73 0.48 -0.55 8.37 9.17 1l2wH1 LEU 47 HA 0.20 0.25 1.07 -0.75 4.35 5.13 1l2wH1 LEU 47 HB2 0.11 0.11 0.06 -0.04 1.64 1.88 1l2wH1 LEU 47 HB3 0.17 -0.06 0.14 -0.04 1.64 1.85 1l2wH1 LEU 47 HG 0.36 0.00 -0.32 -0.04 1.64 1.63 1l2wH1 LEU 47 HD13 0.06 0.05 -0.03 -0.04 0.93 0.97 1l2wH1 LEU 47 HD23 0.08 -0.01 -0.11 -0.04 0.89 0.80 1l2wH1 MET 48 H 0.26 0.64 0.44 -0.55 8.47 9.27 1l2wH1 MET 48 HA 0.06 0.38 1.17 -0.75 4.52 5.38 1l2wH1 MET 48 HB2 0.11 -0.02 0.08 -0.04 2.15 2.29 1l2wH1 MET 48 HB3 0.04 -0.00 0.02 -0.04 2.03 2.05 1l2wH1 MET 48 HG2 0.07 0.03 -0.10 -0.04 2.63 2.58 1l2wH1 MET 48 HG3 0.09 -0.03 -0.31 -0.04 2.56 2.26 1l2wH1 MET 48 HE3 0.02 -0.02 -0.09 -0.04 2.10 1.97 1l2wH1 PHE 49 H -0.21 0.53 0.44 -0.55 8.34 8.54 1l2wH1 PHE 49 HA 0.19 0.30 0.92 -0.75 4.62 5.27 1l2wH1 PHE 49 HB2 0.16 0.04 0.04 -0.04 3.15 3.35 1l2wH1 PHE 49 HB3 0.19 0.01 -0.24 -0.04 3.06 2.99 1l2wH1 PHE 49 HD2 0.05 0.02 -0.36 -0.04 7.28 6.94 1l2wH1 PHE 49 HE2 -0.18 -0.02 -0.16 -0.04 7.38 6.98 1l2wH1 PHE 49 HZ -0.15 -0.03 -0.12 -0.04 7.32 6.98 1l2wH1 THR 50 H 0.33 0.66 0.44 -0.55 8.28 9.16 1l2wH1 THR 50 HA 0.29 0.16 0.76 -0.75 4.39 4.85 1l2wH1 THR 50 HB 0.09 -0.03 -0.18 -0.04 4.32 4.16 1l2wH1 THR 50 HG23 0.06 0.00 -0.17 -0.04 1.22 1.07 1l2wH1 LEU 51 H 0.16 0.22 0.17 -0.55 8.37 8.37 1l2wH1 LEU 51 HA 0.06 0.30 1.01 -0.75 4.35 4.96 1l2wH1 LEU 51 HB2 0.02 -0.07 0.24 -0.04 1.64 1.78 1l2wH1 LEU 51 HB3 -0.05 0.07 0.12 -0.04 1.64 1.75 1l2wH1 LEU 51 HG -0.09 0.21 0.03 -0.04 1.64 1.75 1l2wH1 LEU 51 HD13 0.06 -0.02 -0.25 -0.04 0.93 0.68 1l2wH1 LEU 51 HD23 -0.26 -0.02 -0.00 -0.04 0.89 0.56 1l2wH1 PRO 52 HA 0.19 0.10 0.54 -0.51 4.44 4.76 1l2wH1 PRO 52 HB2 0.08 0.11 -0.01 -0.04 2.28 2.42 1l2wH1 PRO 52 HB3 0.08 -0.01 0.01 -0.04 2.02 2.05 1l2wH1 PRO 52 HG2 0.07 -0.01 -0.17 -0.04 2.03 1.88 1l2wH1 PRO 52 HG3 0.05 0.02 -0.09 -0.04 2.03 1.97 1l2wH1 PRO 52 HD2 0.05 0.23 0.05 -0.04 3.68 3.97 1l2wH1 PRO 52 HD3 0.09 0.16 -0.01 -0.04 3.65 3.85 1l2wH1 SER 53 H 0.12 0.23 0.10 -0.55 8.46 8.37 1l2wH1 SER 53 HA 0.07 0.12 0.88 -0.75 4.49 4.80 1l2wH1 SER 53 HB2 0.06 0.02 0.18 -0.04 3.95 4.16 1l2wH1 SER 53 HB3 0.05 0.01 0.06 -0.04 3.93 4.00 1l2wH1 LEU 54 H 0.11 0.12 0.09 -0.55 8.37 8.15 1l2wH1 LEU 54 HA 0.07 0.23 0.69 -0.75 4.35 4.59 1l2wH1 LEU 54 HB2 0.19 -0.02 0.02 -0.04 1.64 1.78 1l2wH1 LEU 54 HB3 0.13 0.03 0.01 -0.04 1.64 1.76 1l2wH1 LEU 54 HG 0.15 0.02 -0.10 -0.04 1.64 1.67 1l2wH1 LEU 54 HD13 0.31 -0.00 -0.05 -0.04 0.93 1.15 1l2wH1 LEU 54 HD23 0.07 0.03 -0.07 -0.04 0.89 0.87 1l2wH1 ASP 55 H 0.07 0.17 0.16 -0.55 8.40 8.26 1l2wH1 ASP 55 HA 0.05 0.14 0.82 -0.75 4.63 4.89 1l2wH1 ASP 55 HB2 0.05 0.16 0.05 -0.04 2.71 2.93 1l2wH1 ASP 55 HB3 0.05 -0.05 0.11 -0.04 2.70 2.78 1l2wH1 ASN 56 H 0.04 0.17 0.15 -0.55 8.53 8.35 1l2wH1 ASN 56 HA 0.04 0.13 0.36 -0.75 4.76 4.54 1l2wH1 ASN 56 HB2 0.03 -0.07 0.15 -0.04 2.88 2.95 1l2wH1 ASN 56 HB3 0.02 0.03 -0.05 -0.04 2.79 2.74 1l2wH1 ASN 56 HD21 0.04 0.03 0.03 -0.04 7.03 7.09 1l2wH1 ASN 56 HD22 0.03 -0.03 0.07 -0.04 7.74 7.77 1l2wH1 ASN 57 H 0.03 0.04 -0.10 -0.55 8.53 7.95 1l2wH1 ASN 57 HA 0.01 0.03 0.29 -0.75 4.76 4.34 1l2wH1 ASN 57 HB2 0.03 -0.01 -0.02 -0.04 2.88 2.84 1l2wH1 ASN 57 HB3 0.02 0.01 0.00 -0.04 2.79 2.78 1l2wH1 ASN 57 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 1l2wH1 ASN 57 HD22 0.02 0.02 0.00 -0.04 7.74 7.74 1l2wH1 ASP 58 H 0.04 0.11 -0.60 -0.55 8.40 7.40 1l2wH1 ASP 58 HA 0.03 -0.10 0.42 -0.75 4.63 4.23 1l2wH1 ASP 58 HB2 0.06 0.25 0.13 -0.04 2.71 3.11 1l2wH1 ASP 58 HB3 0.07 -0.02 -0.06 -0.04 2.70 2.65 1l2wH1 GLU 59 H 0.01 -0.00 0.25 -0.55 8.60 8.30 1l2wH1 GLU 59 HA -0.00 0.26 0.65 -0.75 4.29 4.44 1l2wH1 GLU 59 HB2 -0.01 -0.13 0.15 -0.04 2.09 2.07 1l2wH1 GLU 59 HB3 -0.01 -0.11 0.21 -0.04 1.99 2.04 1l2wH1 GLU 59 HG2 -0.01 0.05 0.06 -0.04 2.34 2.40 1l2wH1 GLU 59 HG3 0.00 0.24 0.10 -0.04 2.34 2.64 1l2wH1 LYS 60 H -0.02 0.19 0.17 -0.55 8.42 8.20 1l2wH1 LYS 60 HA -0.01 0.14 0.37 -0.75 4.32 4.08 1l2wH1 LYS 60 HB2 -0.02 0.06 0.06 -0.04 1.87 1.93 1l2wH1 LYS 60 HB3 -0.03 0.06 0.14 -0.04 1.79 1.92 1l2wH1 LYS 60 HG2 -0.02 -0.07 0.14 -0.04 1.46 1.47 1l2wH1 LYS 60 HG3 -0.02 0.03 -0.06 -0.04 1.46 1.37 1l2wH1 LYS 60 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1l2wH1 LYS 60 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.65 1l2wH1 LYS 60 HE2 -0.03 0.02 0.04 -0.04 2.99 2.98 1l2wH1 LYS 60 HE3 -0.02 -0.02 0.05 -0.04 2.99 2.96 1l2wH1 GLU 61 H -0.01 0.08 -0.13 -0.55 8.60 7.99 1l2wH1 GLU 61 HA -0.02 0.11 0.37 -0.75 4.29 4.00 1l2wH1 GLU 61 HB2 -0.02 -0.05 0.06 -0.04 2.09 2.04 1l2wH1 GLU 61 HB3 -0.03 0.07 -0.02 -0.04 1.99 1.98 1l2wH1 GLU 61 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 1l2wH1 GLU 61 HG3 -0.02 0.04 0.02 -0.04 2.34 2.35 1l2wH1 THR 62 H -0.01 0.03 -0.23 -0.55 8.28 7.52 1l2wH1 THR 62 HA -0.07 0.09 0.42 -0.75 4.39 4.07 1l2wH1 THR 62 HB 0.02 0.05 0.10 -0.04 4.32 4.45 1l2wH1 THR 62 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 1l2wH1 LEU 63 H 0.03 0.45 -0.23 -0.55 8.37 8.08 1l2wH1 LEU 63 HA 0.27 0.08 0.46 -0.75 4.35 4.41 1l2wH1 LEU 63 HB2 0.05 0.03 0.08 -0.04 1.64 1.76 1l2wH1 LEU 63 HB3 0.11 -0.01 -0.05 -0.04 1.64 1.65 1l2wH1 LEU 63 HG 0.06 0.09 -0.20 -0.04 1.64 1.56 1l2wH1 LEU 63 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.81 1l2wH1 LEU 63 HD23 0.12 -0.00 -0.03 -0.04 0.89 0.93 1l2wH1 LEU 64 H 0.02 0.57 -0.07 -0.55 8.37 8.34 1l2wH1 LEU 64 HA 0.04 0.08 0.49 -0.75 4.35 4.20 1l2wH1 LEU 64 HB2 -0.01 0.05 0.13 -0.04 1.64 1.77 1l2wH1 LEU 64 HB3 -0.00 -0.05 0.05 -0.04 1.64 1.60 1l2wH1 LEU 64 HG 0.02 0.07 0.07 -0.04 1.64 1.76 1l2wH1 LEU 64 HD13 0.00 -0.04 -0.05 -0.04 0.93 0.80 1l2wH1 LEU 64 HD23 0.03 0.00 0.01 -0.04 0.89 0.90 1l2wH1 SER 65 H -0.08 0.30 -0.44 -0.55 8.46 7.70 1l2wH1 SER 65 HA -0.10 0.00 0.44 -0.75 4.49 4.08 1l2wH1 SER 65 HB2 -0.27 0.18 0.10 -0.04 3.95 3.93 1l2wH1 SER 65 HB3 -0.18 -0.05 0.05 -0.04 3.93 3.71 1l2wH1 HIS 66 H -0.08 0.33 -0.38 -0.55 8.41 7.74 1l2wH1 HIS 66 HA -0.04 0.04 0.45 -0.75 4.63 4.32 1l2wH1 HIS 66 HB2 -0.02 0.12 0.10 -0.04 3.26 3.43 1l2wH1 HIS 66 HB3 -0.03 -0.00 0.07 -0.04 3.20 3.19 1l2wH1 HIS 66 HD2 0.01 0.03 0.20 -0.04 6.97 7.16 1l2wH1 HIS 66 HE1 -0.00 -0.02 -0.06 -0.04 7.75 7.61 1l2wH1 ASN 67 H 0.01 0.31 -0.45 -0.55 8.53 7.85 1l2wH1 ASN 67 HA -0.04 0.26 0.73 -0.75 4.76 4.95 1l2wH1 ASN 67 HB2 -0.00 0.11 0.12 -0.04 2.88 3.06 1l2wH1 ASN 67 HB3 -0.02 -0.07 0.17 -0.04 2.79 2.83 1l2wH1 ASN 67 HD21 0.05 0.36 0.18 -0.04 7.03 7.58 1l2wH1 ASN 67 HD22 0.04 -0.08 0.09 -0.04 7.74 7.75 1l2wH1 ILE 68 H -0.08 0.29 -0.26 -0.55 8.25 7.64 1l2wH1 ILE 68 HA -0.18 -0.06 0.46 -0.75 4.18 3.64 1l2wH1 ILE 68 HB -0.18 -0.04 0.13 -0.04 1.89 1.77 1l2wH1 ILE 68 HG12 -0.36 -0.06 0.03 -0.04 1.49 1.06 1l2wH1 ILE 68 HG13 -0.72 0.19 0.02 -0.04 1.21 0.66 1l2wH1 ILE 68 HG23 -0.15 0.05 -0.02 -0.04 0.93 0.77 1l2wH1 ILE 68 HD13 -0.47 -0.03 0.07 -0.04 0.88 0.40 1l2wH1 PHE 69 H -0.47 -0.01 0.19 -0.55 8.34 7.49 1l2wH1 PHE 69 HA -0.03 0.16 0.48 -0.75 4.62 4.47 1l2wH1 PHE 69 HB2 -0.01 0.04 0.11 -0.04 3.15 3.25 1l2wH1 PHE 69 HB3 -0.02 0.03 0.14 -0.04 3.06 3.16 1l2wH1 PHE 69 HD2 -0.01 0.05 -0.16 -0.04 7.28 7.12 1l2wH1 PHE 69 HE2 -0.00 -0.02 -0.02 -0.04 7.38 7.30 1l2wH1 PHE 69 HZ -0.00 -0.03 -0.00 -0.04 7.32 7.25 1l2wH1 SER 70 H 0.16 0.18 0.12 -0.55 8.46 8.38 1l2wH1 SER 70 HA 0.11 0.18 0.67 -0.75 4.49 4.70 1l2wH1 SER 70 HB2 0.03 -0.13 0.21 -0.04 3.95 4.02 1l2wH1 SER 70 HB3 0.01 0.21 -0.07 -0.04 3.93 4.04 1l2wH1 GLN 71 H 0.05 0.17 0.15 -0.55 8.47 8.28 1l2wH1 GLN 71 HA 0.04 0.18 0.65 -0.75 4.36 4.47 1l2wH1 GLN 71 HB2 0.02 0.01 0.14 -0.04 2.15 2.29 1l2wH1 GLN 71 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 1l2wH1 GLN 71 HG2 0.02 0.01 -0.34 -0.04 2.40 2.06 1l2wH1 GLN 71 HG3 0.02 0.01 -0.02 -0.04 2.39 2.36 1l2wH1 GLN 71 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 1l2wH1 GLN 71 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 1l2wH1 ASP 72 H 0.03 0.07 -0.18 -0.55 8.40 7.77 1l2wH1 ASP 72 HA 0.01 0.17 0.90 -0.75 4.63 4.96 1l2wH1 ASP 72 HB2 0.01 0.01 0.03 -0.04 2.71 2.72 1l2wH1 ASP 72 HB3 0.01 0.05 0.16 -0.04 2.70 2.88 1l2wH1 ILE 73 H 0.01 0.21 0.09 -0.55 8.25 8.02 1l2wH1 ILE 73 HA 0.01 0.15 0.34 -0.75 4.18 3.93 1l2wH1 ILE 73 HB 0.02 0.06 0.17 -0.04 1.89 2.10 1l2wH1 ILE 73 HG12 0.01 -0.09 0.07 -0.04 1.49 1.45 1l2wH1 ILE 73 HG13 0.02 0.06 -0.20 -0.04 1.21 1.05 1l2wH1 ILE 73 HG23 0.01 0.01 0.03 -0.04 0.93 0.94 1l2wH1 ILE 73 HD13 0.02 -0.00 0.03 -0.04 0.88 0.88 1l2wH1 LEU 74 H 0.01 -0.05 -0.51 -0.55 8.37 7.27 1l2wH1 LEU 74 HA 0.01 0.19 0.64 -0.75 4.35 4.44 1l2wH1 LEU 74 HB2 0.01 -0.03 -0.10 -0.04 1.64 1.48 1l2wH1 LEU 74 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 1l2wH1 LEU 74 HG 0.02 -0.09 -0.11 -0.04 1.64 1.42 1l2wH1 LEU 74 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 1l2wH1 LEU 74 HD23 0.03 0.04 -0.16 -0.04 0.89 0.75 1l2wH1 LYS 75 H -0.01 0.32 -0.24 -0.55 8.42 7.94 1l2wH1 LYS 75 HA -0.04 0.01 0.42 -0.75 4.32 3.96 1l2wH1 LYS 75 HB2 -0.01 -0.14 0.14 -0.04 1.87 1.82 1l2wH1 LYS 75 HB3 -0.03 0.00 0.09 -0.04 1.79 1.81 1l2wH1 LYS 75 HG2 -0.05 0.28 -0.11 -0.04 1.46 1.54 1l2wH1 LYS 75 HG3 -0.03 -0.10 0.06 -0.04 1.46 1.35 1l2wH1 LYS 75 HD2 -0.01 -0.22 -0.01 -0.04 1.69 1.41 1l2wH1 LYS 75 HD3 -0.02 0.10 -0.03 -0.04 1.68 1.69 1l2wH1 LYS 75 HE2 -0.01 0.32 0.09 -0.04 2.99 3.34 1l2wH1 LYS 75 HE3 -0.01 -0.17 0.02 -0.04 2.99 2.79 1l2wH1 PRO 76 HA -0.22 0.16 0.48 -0.51 4.44 4.35 1l2wH1 PRO 76 HB2 -0.12 -0.03 -0.12 -0.04 2.28 1.97 1l2wH1 PRO 76 HB3 -0.07 -0.05 -0.11 -0.04 2.02 1.74 1l2wH1 PRO 76 HG2 -0.09 0.02 0.02 -0.04 2.03 1.94 1l2wH1 PRO 76 HG3 -0.08 0.05 0.07 -0.04 2.03 2.03 1l2wH1 PRO 76 HD2 -0.05 0.01 0.20 -0.04 3.68 3.80 1l2wH1 PRO 76 HD3 -0.05 0.15 0.07 -0.04 3.65 3.77 1l2wH1 ILE 77 H -0.63 0.83 0.42 -0.55 8.25 8.31 1l2wH1 ILE 77 HA -0.27 0.20 0.90 -0.75 4.18 4.25 1l2wH1 ILE 77 HB -1.85 -0.05 0.16 -0.04 1.89 0.10 1l2wH1 ILE 77 HG12 -0.82 0.07 0.02 -0.04 1.49 0.72 1l2wH1 ILE 77 HG13 -0.91 -0.10 0.01 -0.04 1.21 0.17 1l2wH1 ILE 77 HG23 -0.16 -0.00 -0.11 -0.04 0.93 0.62 1l2wH1 ILE 77 HD13 -0.21 0.04 -0.07 -0.04 0.88 0.60 1l2wH1 LEU 78 H -0.07 0.18 0.10 -0.55 8.37 8.04 1l2wH1 LEU 78 HA 0.02 0.12 0.82 -0.75 4.35 4.55 1l2wH1 LEU 78 HB2 -0.01 0.02 0.02 -0.04 1.64 1.63 1l2wH1 LEU 78 HB3 0.06 0.01 0.12 -0.04 1.64 1.78 1l2wH1 LEU 78 HG 0.13 -0.01 -0.22 -0.04 1.64 1.50 1l2wH1 LEU 78 HD13 0.07 -0.01 -0.05 -0.04 0.93 0.90 1l2wH1 LEU 78 HD23 0.06 0.01 -0.02 -0.04 0.89 0.90 1l2wH1 SER 79 H 0.18 0.53 0.32 -0.55 8.46 8.94 1l2wH1 SER 79 HA 0.22 0.14 0.76 -0.75 4.49 4.85 1l2wH1 SER 79 HB2 0.27 -0.13 0.16 -0.04 3.95 4.21 1l2wH1 SER 79 HB3 0.43 0.05 -0.15 -0.04 3.93 4.22 1l2wH1 TRP 80 H 0.29 0.25 0.19 -0.55 7.97 8.16 1l2wH1 TRP 80 HA 0.07 0.17 0.93 -0.75 4.62 5.03 1l2wH1 TRP 80 HB2 0.05 0.05 -0.20 -0.04 3.23 3.09 1l2wH1 TRP 80 HB3 0.04 -0.04 0.00 -0.04 3.23 3.19 1l2wH1 TRP 80 HD1 0.01 -0.16 -0.53 -0.04 7.22 6.50 1l2wH1 TRP 80 HE1 -0.02 0.04 -0.19 -0.04 10.20 9.98 1l2wH1 TRP 80 HE3 0.04 0.02 -0.10 -0.04 7.59 7.51 1l2wH1 TRP 80 HZ2 -0.04 0.06 -0.17 -0.04 7.44 7.24 1l2wH1 TRP 80 HZ3 0.04 -0.00 -0.07 -0.04 7.13 7.06 1l2wH1 TRP 80 HH2 0.01 0.03 -0.08 -0.04 7.19 7.11 1l2wH1 ASP 81 H -0.64 1.01 0.21 -0.55 8.40 8.44 1l2wH1 ASP 81 HA -0.02 0.11 0.80 -0.75 4.63 4.78 1l2wH1 ASP 81 HB2 -0.15 0.08 0.00 -0.04 2.71 2.60 1l2wH1 ASP 81 HB3 -0.25 0.09 0.21 -0.04 2.70 2.71 1l2wH1 GLU 82 H 0.20 0.29 0.02 -0.55 8.60 8.57 1l2wH1 GLU 82 HA 0.48 0.09 0.30 -0.75 4.29 4.41 1l2wH1 GLU 82 HB2 0.20 0.05 0.10 -0.04 2.09 2.40 1l2wH1 GLU 82 HB3 0.11 -0.04 0.09 -0.04 1.99 2.11 1l2wH1 GLU 82 HG2 0.09 0.03 -0.13 -0.04 2.34 2.29 1l2wH1 GLU 82 HG3 0.14 0.02 0.02 -0.04 2.34 2.48 1l2wH1 VAL 83 H 0.04 0.06 -0.12 -0.55 8.24 7.67 1l2wH1 VAL 83 HA 0.03 0.09 0.36 -0.75 4.13 3.85 1l2wH1 VAL 83 HB -0.02 -0.04 0.04 -0.04 2.12 2.05 1l2wH1 VAL 83 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 1l2wH1 VAL 83 HG23 0.01 -0.00 0.04 -0.04 0.95 0.95 1l2wH1 GLY 84 H -0.04 0.02 -0.23 -0.55 8.43 7.63 1l2wH1 GLY 84 HA2 -0.03 0.13 0.59 -0.51 4.01 4.20 1l2wH1 GLY 84 HA3 -0.01 -0.03 0.25 -0.51 4.01 3.71 1l2wH1 GLY 85 H -0.06 0.32 -0.25 -0.55 8.43 7.89 1l2wH1 GLY 85 HA2 0.21 -0.03 0.26 -0.51 4.01 3.94 1l2wH1 GLY 85 HA3 -0.11 0.04 0.41 -0.51 4.01 3.84 1l2wH1 HIS 86 H -0.61 0.20 -0.01 -0.55 8.41 7.44 1l2wH1 HIS 86 HA -0.73 0.26 0.92 -0.75 4.63 4.33 1l2wH1 HIS 86 HB2 -0.31 -0.14 -0.06 -0.04 3.26 2.71 1l2wH1 HIS 86 HB3 -0.28 0.15 0.02 -0.04 3.20 3.05 1l2wH1 HIS 86 HD2 -0.12 -0.15 -0.13 -0.04 6.97 6.52 1l2wH1 HIS 86 HE1 -0.04 -0.06 0.01 -0.04 7.75 7.61 1l2wH1 PRO 87 HA -0.24 0.07 0.80 -0.51 4.44 4.57 1l2wH1 PRO 87 HB2 0.09 0.05 0.03 -0.04 2.28 2.41 1l2wH1 PRO 87 HB3 0.24 -0.03 0.09 -0.04 2.02 2.28 1l2wH1 PRO 87 HG2 -0.03 0.13 0.13 -0.04 2.03 2.21 1l2wH1 PRO 87 HG3 0.06 -0.03 0.07 -0.04 2.03 2.08 1l2wH1 PRO 87 HD2 -0.18 0.13 0.28 -0.04 3.68 3.87 1l2wH1 PRO 87 HD3 -0.61 0.11 0.14 -0.04 3.65 3.24 1l2wH1 VAL 88 H 0.07 0.60 0.09 -0.55 8.24 8.45 1l2wH1 VAL 88 HA 0.07 0.30 1.02 -0.75 4.13 4.77 1l2wH1 VAL 88 HB 0.09 -0.11 -0.08 -0.04 2.12 1.98 1l2wH1 VAL 88 HG13 0.06 0.01 -0.23 -0.04 0.97 0.76 1l2wH1 VAL 88 HG23 -0.13 0.00 -0.33 -0.04 0.95 0.46 1l2wH1 LEU 89 H 0.17 0.68 0.37 -0.55 8.37 9.03 1l2wH1 LEU 89 HA 0.08 0.33 0.99 -0.75 4.35 5.00 1l2wH1 LEU 89 HB2 0.04 -0.03 0.01 -0.04 1.64 1.61 1l2wH1 LEU 89 HB3 0.07 -0.05 0.14 -0.04 1.64 1.76 1l2wH1 LEU 89 HG -0.02 -0.00 -0.23 -0.04 1.64 1.34 1l2wH1 LEU 89 HD13 -0.08 0.06 -0.32 -0.04 0.93 0.55 1l2wH1 LEU 89 HD23 -0.08 -0.02 -0.19 -0.04 0.89 0.57 1l2wH1 TRP 90 H -0.21 0.59 0.39 -0.55 7.97 8.19 1l2wH1 TRP 90 HA 0.11 0.19 1.01 -0.75 4.62 5.17 1l2wH1 TRP 90 HB2 0.14 0.11 0.15 -0.04 3.23 3.59 1l2wH1 TRP 90 HB3 0.16 -0.08 -0.15 -0.04 3.23 3.12 1l2wH1 TRP 90 HD1 0.03 0.04 -0.22 -0.04 7.22 7.03 1l2wH1 TRP 90 HE1 0.03 -0.05 -0.11 -0.04 10.20 10.03 1l2wH1 TRP 90 HE3 0.07 0.09 -0.39 -0.04 7.59 7.32 1l2wH1 TRP 90 HZ2 0.03 -0.03 -0.05 -0.04 7.44 7.35 1l2wH1 TRP 90 HZ3 0.03 -0.02 -0.14 -0.04 7.13 6.97 1l2wH1 TRP 90 HH2 0.03 -0.02 -0.05 -0.04 7.19 7.10 1l2wH1 ASN 91 H 0.34 0.50 0.43 -0.55 8.53 9.25 1l2wH1 ASN 91 HA -0.07 0.18 0.71 -0.75 4.76 4.83 1l2wH1 ASN 91 HB2 0.01 0.02 0.03 -0.04 2.88 2.91 1l2wH1 ASN 91 HB3 -0.05 0.04 -0.20 -0.04 2.79 2.54 1l2wH1 ASN 91 HD21 0.01 0.32 0.10 -0.04 7.03 7.41 1l2wH1 ASN 91 HD22 -0.01 0.40 0.00 -0.04 7.74 8.10 1l2wH1 ARG 92 H 0.14 0.36 0.22 -0.55 8.46 8.63 1l2wH1 ARG 92 HA 0.18 0.34 0.90 -0.75 4.34 5.01 1l2wH1 ARG 92 HB2 0.41 0.05 -0.28 -0.04 1.90 2.04 1l2wH1 ARG 92 HB3 0.38 -0.02 -0.06 -0.04 1.80 2.06 1l2wH1 ARG 92 HG2 0.13 -0.07 -0.25 -0.04 1.67 1.44 1l2wH1 ARG 92 HG3 0.12 0.02 -0.24 -0.04 1.67 1.53 1l2wH1 ARG 92 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.10 1l2wH1 ARG 92 HD3 0.05 0.04 -0.07 -0.04 3.22 3.19 1l2wH1 GLN 93 H 0.10 0.46 0.29 -0.55 8.47 8.78 1l2wH1 GLN 93 HA 0.06 0.17 0.60 -0.75 4.36 4.43 1l2wH1 GLN 93 HB2 0.03 0.02 0.07 -0.04 2.15 2.23 1l2wH1 GLN 93 HB3 0.05 0.07 -0.21 -0.04 2.02 1.89 1l2wH1 GLN 93 HG2 0.05 0.01 -0.09 -0.04 2.40 2.34 1l2wH1 GLN 93 HG3 0.03 0.02 -0.36 -0.04 2.39 2.04 1l2wH1 GLN 93 HE21 0.01 0.08 -0.28 -0.04 6.97 6.75 1l2wH1 GLN 93 HE22 0.03 0.01 -0.20 -0.04 7.69 7.49 1l2wH1 PRO 94 HA 0.04 0.23 0.69 -0.51 4.44 4.90 1l2wH1 PRO 94 HB2 0.03 -0.09 0.05 -0.04 2.28 2.23 1l2wH1 PRO 94 HB3 0.03 0.08 0.12 -0.04 2.02 2.21 1l2wH1 PRO 94 HG2 0.03 0.06 0.07 -0.04 2.03 2.15 1l2wH1 PRO 94 HG3 0.03 0.08 0.06 -0.04 2.03 2.16 1l2wH1 PRO 94 HD2 0.03 0.09 0.17 -0.04 3.68 3.93 1l2wH1 PRO 94 HD3 0.04 0.20 0.23 -0.04 3.65 4.07 1l2wH1 LEU 95 H 0.04 0.70 0.22 -0.55 8.37 8.79 1l2wH1 LEU 95 HA 0.03 0.06 0.40 -0.75 4.35 4.09 1l2wH1 LEU 95 HB2 0.08 -0.05 -0.16 -0.04 1.64 1.47 1l2wH1 LEU 95 HB3 0.06 0.00 0.04 -0.04 1.64 1.71 1l2wH1 LEU 95 HG 0.10 0.20 -0.22 -0.04 1.64 1.68 1l2wH1 LEU 95 HD13 0.09 -0.02 -0.22 -0.04 0.93 0.74 1l2wH1 LEU 95 HD23 0.11 -0.05 -0.09 -0.04 0.89 0.82 1l2wH1 ASN 96 H 0.04 0.11 -0.09 -0.55 8.53 8.05 1l2wH1 ASN 96 HA 0.07 0.21 0.45 -0.75 4.76 4.74 1l2wH1 ASN 96 HB2 0.04 0.04 0.14 -0.04 2.88 3.06 1l2wH1 ASN 96 HB3 0.04 -0.01 0.11 -0.04 2.79 2.88 1l2wH1 ASN 96 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 1l2wH1 ASN 96 HD22 0.03 -0.00 0.05 -0.04 7.74 7.77 1l2wH1 SER 97 H 0.03 0.23 -0.58 -0.55 8.46 7.59 1l2wH1 SER 97 HA 0.04 0.25 0.92 -0.75 4.49 4.95 1l2wH1 SER 97 HB2 0.02 -0.03 0.14 -0.04 3.95 4.04 1l2wH1 SER 97 HB3 0.02 -0.00 -0.06 -0.04 3.93 3.85 1l2wH1 LEU 98 H 0.02 0.31 -0.16 -0.55 8.37 7.99 1l2wH1 LEU 98 HA -0.05 -0.03 0.48 -0.75 4.35 4.00 1l2wH1 LEU 98 HB2 -0.27 0.10 0.08 -0.04 1.64 1.51 1l2wH1 LEU 98 HB3 -0.37 -0.02 0.05 -0.04 1.64 1.26 1l2wH1 LEU 98 HG -0.05 0.10 0.14 -0.04 1.64 1.79 1l2wH1 LEU 98 HD13 -0.21 -0.02 -0.04 -0.04 0.93 0.62 1l2wH1 LEU 98 HD23 -0.05 -0.04 -0.11 -0.04 0.89 0.65 1l2wH1 ASP 99 H -0.06 -0.03 0.21 -0.55 8.40 7.98 1l2wH1 ASP 99 HA 0.13 0.29 0.76 -0.75 4.63 5.06 1l2wH1 ASP 99 HB2 0.05 -0.04 0.19 -0.04 2.71 2.87 1l2wH1 ASP 99 HB3 0.04 0.17 0.01 -0.04 2.70 2.87 1l2wH1 ASN 100 H 0.08 0.20 0.14 -0.55 8.53 8.40 1l2wH1 ASN 100 HA 0.11 0.13 0.35 -0.75 4.76 4.59 1l2wH1 ASN 100 HB2 0.03 -0.01 0.07 -0.04 2.88 2.93 1l2wH1 ASN 100 HB3 0.05 0.06 0.07 -0.04 2.79 2.93 1l2wH1 ASN 100 HD21 0.06 0.03 0.02 -0.04 7.03 7.10 1l2wH1 ASN 100 HD22 0.08 0.03 0.03 -0.04 7.74 7.84 1l2wH1 ASN 101 H -0.00 0.05 -0.24 -0.55 8.53 7.80 1l2wH1 ASN 101 HA -0.00 0.26 0.87 -0.75 4.76 5.14 1l2wH1 ASN 101 HB2 -0.02 0.02 0.01 -0.04 2.88 2.85 1l2wH1 ASN 101 HB3 -0.05 0.02 0.12 -0.04 2.79 2.84 1l2wH1 ASN 101 HD21 -0.04 0.05 -0.03 -0.04 7.03 6.96 1l2wH1 ASN 101 HD22 -0.03 0.02 -0.01 -0.04 7.74 7.67 1l2wH1 SER 102 H -0.04 0.31 -0.22 -0.55 8.46 7.96 1l2wH1 SER 102 HA 0.01 0.10 0.38 -0.75 4.49 4.21 1l2wH1 SER 102 HB2 -0.10 0.07 0.14 -0.04 3.95 4.03 1l2wH1 SER 102 HB3 -0.03 0.09 -0.03 -0.04 3.93 3.93 1l2wH1 LEU 103 H -0.04 0.21 -0.08 -0.55 8.37 7.91 1l2wH1 LEU 103 HA 0.01 0.11 0.38 -0.75 4.35 4.09 1l2wH1 LEU 103 HB2 -0.01 0.04 -0.01 -0.04 1.64 1.63 1l2wH1 LEU 103 HB3 0.00 0.04 -0.09 -0.04 1.64 1.56 1l2wH1 LEU 103 HG -0.11 0.00 -0.03 -0.04 1.64 1.47 1l2wH1 LEU 103 HD13 -0.06 0.03 -0.20 -0.04 0.93 0.65 1l2wH1 LEU 103 HD23 -0.00 0.00 -0.12 -0.04 0.89 0.73 1l2wH1 TYR 104 H 0.14 0.12 -0.35 -0.55 8.29 7.65 1l2wH1 TYR 104 HA -0.01 0.09 0.39 -0.75 4.56 4.28 1l2wH1 TYR 104 HB2 -0.01 0.03 0.06 -0.04 3.06 3.10 1l2wH1 TYR 104 HB3 -0.01 0.07 0.07 -0.04 2.98 3.06 1l2wH1 TYR 104 HD2 -0.01 0.01 -0.28 -0.04 7.15 6.83 1l2wH1 TYR 104 HE2 -0.01 0.07 -0.10 -0.04 6.85 6.77 1l2wH1 THR 105 H 0.16 0.44 -0.15 -0.55 8.28 8.18 1l2wH1 THR 105 HA 0.16 0.03 0.40 -0.75 4.39 4.22 1l2wH1 THR 105 HB 0.05 0.11 0.13 -0.04 4.32 4.57 1l2wH1 THR 105 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.11 1l2wH1 GLN 106 H 0.04 0.50 -0.18 -0.55 8.47 8.28 1l2wH1 GLN 106 HA 0.02 0.05 0.35 -0.75 4.36 4.02 1l2wH1 GLN 106 HB2 0.03 0.03 0.03 -0.04 2.15 2.19 1l2wH1 GLN 106 HB3 0.02 0.07 0.04 -0.04 2.02 2.11 1l2wH1 GLN 106 HG2 0.04 -0.01 -0.23 -0.04 2.40 2.16 1l2wH1 GLN 106 HG3 0.04 0.02 -0.07 -0.04 2.39 2.34 1l2wH1 GLN 106 HE21 0.12 0.31 -0.13 -0.04 6.97 7.22 1l2wH1 GLN 106 HE22 0.12 -0.00 -0.23 -0.04 7.69 7.53 1l2wH1 LEU 107 H -0.03 0.44 -0.33 -0.55 8.37 7.91 1l2wH1 LEU 107 HA -0.05 0.04 0.42 -0.75 4.35 4.01 1l2wH1 LEU 107 HB2 -0.07 0.02 0.04 -0.04 1.64 1.59 1l2wH1 LEU 107 HB3 -0.18 0.11 0.11 -0.04 1.64 1.63 1l2wH1 LEU 107 HG -0.15 -0.02 -0.23 -0.04 1.64 1.19 1l2wH1 LEU 107 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.75 1l2wH1 LEU 107 HD23 -0.16 -0.00 -0.11 -0.04 0.89 0.57 1l2wH1 GLU 108 H -0.09 0.55 -0.11 -0.55 8.60 8.40 1l2wH1 GLU 108 HA -0.10 -0.00 0.40 -0.75 4.29 3.83 1l2wH1 GLU 108 HB2 -0.05 0.05 0.11 -0.04 2.09 2.16 1l2wH1 GLU 108 HB3 0.02 0.10 0.14 -0.04 1.99 2.22 1l2wH1 GLU 108 HG2 0.01 -0.00 -0.16 -0.04 2.34 2.14 1l2wH1 GLU 108 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.27 1l2wH1 MET 109 H -0.02 0.62 -0.20 -0.55 8.47 8.32 1l2wH1 MET 109 HA -0.03 -0.02 0.37 -0.75 4.52 4.08 1l2wH1 MET 109 HB2 -0.01 0.11 0.08 -0.04 2.15 2.29 1l2wH1 MET 109 HB3 -0.02 0.08 -0.10 -0.04 2.03 1.95 1l2wH1 MET 109 HG2 0.01 0.10 -0.01 -0.04 2.63 2.69 1l2wH1 MET 109 HG3 0.00 -0.12 -0.15 -0.04 2.56 2.25 1l2wH1 MET 109 HE3 -0.01 -0.01 -0.10 -0.04 2.10 1.93 1l2wH1 LEU 110 H -0.04 0.40 -0.32 -0.55 8.37 7.86 1l2wH1 LEU 110 HA -0.06 0.06 0.38 -0.75 4.35 3.98 1l2wH1 LEU 110 HB2 -0.00 0.06 0.05 -0.04 1.64 1.71 1l2wH1 LEU 110 HB3 -0.05 0.07 0.14 -0.04 1.64 1.77 1l2wH1 LEU 110 HG -0.06 -0.04 -0.38 -0.04 1.64 1.12 1l2wH1 LEU 110 HD13 0.04 0.02 -0.16 -0.04 0.93 0.79 1l2wH1 LEU 110 HD23 0.03 -0.03 -0.23 -0.04 0.89 0.62 1l2wH1 VAL 111 H -0.11 0.61 -0.07 -0.55 8.24 8.13 1l2wH1 VAL 111 HA -0.37 0.02 0.39 -0.75 4.13 3.42 1l2wH1 VAL 111 HB -0.19 -0.05 0.00 -0.04 2.12 1.84 1l2wH1 VAL 111 HG13 -0.10 0.04 0.00 -0.04 0.97 0.87 1l2wH1 VAL 111 HG23 -0.10 0.05 0.08 -0.04 0.95 0.93 1l2wH1 GLN 112 H -0.11 0.63 -0.15 -0.55 8.47 8.29 1l2wH1 GLN 112 HA -0.10 -0.02 0.39 -0.75 4.36 3.88 1l2wH1 GLN 112 HB2 -0.06 0.11 0.08 -0.04 2.15 2.24 1l2wH1 GLN 112 HB3 -0.04 -0.06 0.03 -0.04 2.02 1.91 1l2wH1 GLN 112 HG2 -0.04 -0.09 0.02 -0.04 2.40 2.25 1l2wH1 GLN 112 HG3 -0.05 0.40 0.11 -0.04 2.39 2.81 1l2wH1 GLN 112 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 1l2wH1 GLN 112 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 1l2wH1 GLY 113 H -0.12 0.41 -0.48 -0.55 8.43 7.69 1l2wH1 GLY 113 HA2 -0.08 0.01 0.44 -0.51 4.01 3.86 1l2wH1 GLY 113 HA3 -0.10 0.11 0.28 -0.51 4.01 3.80 1l2wH1 ALA 114 H -0.27 0.43 -0.13 -0.55 8.40 7.88 1l2wH1 ALA 114 HA -0.16 0.01 0.37 -0.75 4.34 3.80 1l2wH1 ALA 114 HB3 -0.71 0.01 0.04 -0.04 1.41 0.71 1l2wH1 GLU 115 H -0.38 0.63 -0.11 -0.55 8.60 8.20 1l2wH1 GLU 115 HA 0.17 0.01 0.32 -0.75 4.29 4.03 1l2wH1 GLU 115 HB2 -0.06 0.09 0.08 -0.04 2.09 2.16 1l2wH1 GLU 115 HB3 0.04 -0.05 -0.02 -0.04 1.99 1.93 1l2wH1 GLU 115 HG2 0.28 -0.07 0.01 -0.04 2.34 2.52 1l2wH1 GLU 115 HG3 -0.28 0.20 0.03 -0.04 2.34 2.25 1l2wH1 ARG 116 H -0.07 0.44 -0.32 -0.55 8.46 7.96 1l2wH1 ARG 116 HA 0.01 -0.02 0.42 -0.75 4.34 3.99 1l2wH1 ARG 116 HB2 -0.05 0.20 0.16 -0.04 1.90 2.17 1l2wH1 ARG 116 HB3 0.02 -0.08 0.02 -0.04 1.80 1.72 1l2wH1 ARG 116 HG2 0.01 -0.10 0.06 -0.04 1.67 1.59 1l2wH1 ARG 116 HG3 -0.02 0.21 0.10 -0.04 1.67 1.92 1l2wH1 ARG 116 HD2 0.03 -0.05 0.01 -0.04 3.22 3.18 1l2wH1 ARG 116 HD3 0.00 -0.08 -0.01 -0.04 3.22 3.09 1l2wH1 LEU 117 H -0.08 0.41 -0.35 -0.55 8.37 7.80 1l2wH1 LEU 117 HA -0.09 -0.03 0.36 -0.75 4.35 3.83 1l2wH1 LEU 117 HB2 -0.04 0.20 0.14 -0.04 1.64 1.90 1l2wH1 LEU 117 HB3 -0.04 -0.09 0.18 -0.04 1.64 1.65 1l2wH1 LEU 117 HG -0.24 0.21 0.05 -0.04 1.64 1.61 1l2wH1 LEU 117 HD13 -0.09 -0.04 -0.05 -0.04 0.93 0.71 1l2wH1 LEU 117 HD23 -0.62 -0.03 -0.01 -0.04 0.89 0.19 1l2wH1 GLN 118 H 0.03 0.47 -1.03 -0.55 8.47 7.39 1l2wH1 GLN 118 HA 0.05 0.10 0.57 -0.75 4.36 4.33 1l2wH1 GLN 118 HB2 0.08 0.15 0.02 -0.04 2.15 2.37 1l2wH1 GLN 118 HB3 0.06 -0.11 0.05 -0.04 2.02 1.97 1l2wH1 GLN 118 HG2 0.08 0.12 -0.05 -0.04 2.40 2.51 1l2wH1 GLN 118 HG3 0.11 0.06 -0.66 -0.04 2.39 1.86 1l2wH1 GLN 118 HE21 -0.02 -0.07 -0.02 -0.04 6.97 6.82 1l2wH1 GLN 118 HE22 0.06 0.03 0.02 -0.04 7.69 7.76