============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 7 0.840 43.530 79.307 22.611 -99.200 -91.000 PHE 10 1.000 37.859 80.464 14.071 -99.200 -91.000 HIS 14 0.900 29.528 80.726 10.877 -99.200 -91.000 TRP 15 1.040 27.475 84.015 6.472 -99.200 -91.000 TRP6 15 1.020 25.392 83.392 7.411 -99.200 -91.000 HIS 17 0.900 32.923 79.986 12.007 -99.200 -91.000 TYR 30 0.840 51.089 89.159 15.475 -99.200 -91.000 PHE 40 1.000 40.871 70.853 22.321 -99.200 -91.000 TYR 49 0.840 34.535 67.646 3.502 -99.200 -91.000 HIS 50 0.900 37.195 72.671 4.570 -99.200 -91.000 TYR 52 0.840 46.437 72.339 12.664 -99.200 -91.000 HIS 54 0.900 44.234 70.505 3.168 -99.200 -91.000 TYR 64 0.840 39.157 91.290 9.376 -99.200 -91.000 TRP 74 1.040 39.722 70.891 27.167 -99.200 -91.000 TRP6 74 1.020 38.200 72.472 26.290 -99.200 -91.000 HIS 84 0.900 52.417 82.288 20.505 -99.200 -91.000 PHE 89 1.000 40.894 83.408 26.093 -99.200 -91.000 TRP 95 1.040 33.356 78.789 23.606 -99.200 -91.000 TRP6 95 1.020 33.884 76.749 24.682 -99.200 -91.000 PHE 99 1.000 37.886 79.026 27.584 -99.200 -91.000 PHE 101 1.000 41.255 79.039 32.849 -99.200 -91.000 TYR 110 0.840 34.453 85.283 28.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n1dC1 MET 1 HA -0.00 -0.06 0.16 -0.75 4.52 3.87 1n1dC1 MET 1 HB2 0.01 -0.08 -0.01 -0.04 2.15 2.03 1n1dC1 MET 1 HB3 -0.01 -0.00 0.03 -0.04 2.03 2.01 1n1dC1 MET 1 HG2 -0.08 0.00 -0.03 -0.04 2.63 2.49 1n1dC1 MET 1 HG3 -0.07 -0.00 -0.24 -0.04 2.56 2.20 1n1dC1 MET 1 HE3 -0.02 -0.01 -0.02 -0.04 2.10 2.01 1n1dC1 LYS 2 H 0.02 0.09 0.10 -0.55 8.42 8.07 1n1dC1 LYS 2 HA 0.02 0.18 0.81 -0.75 4.32 4.57 1n1dC1 LYS 2 HB2 0.02 0.02 0.12 -0.04 1.87 1.99 1n1dC1 LYS 2 HB3 0.02 -0.15 0.29 -0.04 1.79 1.92 1n1dC1 LYS 2 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.35 1n1dC1 LYS 2 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 1n1dC1 LYS 2 HD2 0.01 0.04 0.11 -0.04 1.69 1.82 1n1dC1 LYS 2 HD3 0.01 0.06 0.06 -0.04 1.68 1.77 1n1dC1 LYS 2 HE2 0.01 -0.05 0.02 -0.04 2.99 2.94 1n1dC1 LYS 2 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1n1dC1 LYS 3 H 0.03 0.32 0.26 -0.55 8.42 8.47 1n1dC1 LYS 3 HA 0.12 0.14 0.91 -0.75 4.32 4.73 1n1dC1 LYS 3 HB2 0.04 0.09 0.20 -0.04 1.87 2.16 1n1dC1 LYS 3 HB3 0.10 -0.01 -0.02 -0.04 1.79 1.82 1n1dC1 LYS 3 HG2 -0.08 -0.11 -0.16 -0.04 1.46 1.08 1n1dC1 LYS 3 HG3 -0.03 0.14 -0.09 -0.04 1.46 1.45 1n1dC1 LYS 3 HD2 -0.15 -0.06 -0.03 -0.04 1.69 1.41 1n1dC1 LYS 3 HD3 -0.03 0.30 0.04 -0.04 1.68 1.95 1n1dC1 LYS 3 HE2 0.03 -0.05 -0.08 -0.04 2.99 2.85 1n1dC1 LYS 3 HE3 -0.55 -0.11 -0.09 -0.04 2.99 2.20 1n1dC1 VAL 4 H 0.08 0.80 0.48 -0.55 8.24 9.05 1n1dC1 VAL 4 HA 0.02 0.22 1.15 -0.75 4.13 4.77 1n1dC1 VAL 4 HB -0.02 -0.05 0.03 -0.04 2.12 2.03 1n1dC1 VAL 4 HG13 -0.05 0.01 -0.09 -0.04 0.97 0.80 1n1dC1 VAL 4 HG23 0.01 0.03 -0.19 -0.04 0.95 0.76 1n1dC1 ILE 5 H -0.01 0.61 0.48 -0.55 8.25 8.77 1n1dC1 ILE 5 HA -0.09 0.39 1.06 -0.75 4.18 4.78 1n1dC1 ILE 5 HB 0.02 0.03 -0.17 -0.04 1.89 1.73 1n1dC1 ILE 5 HG12 -0.24 -0.06 -0.02 -0.04 1.49 1.14 1n1dC1 ILE 5 HG13 -0.21 0.15 0.03 -0.04 1.21 1.14 1n1dC1 ILE 5 HG23 0.26 -0.01 -0.09 -0.04 0.93 1.05 1n1dC1 ILE 5 HD13 -0.11 -0.02 -0.17 -0.04 0.88 0.54 1n1dC1 THR 6 H -0.18 0.49 0.40 -0.55 8.28 8.44 1n1dC1 THR 6 HA -0.20 0.20 0.74 -0.75 4.39 4.37 1n1dC1 THR 6 HB -0.12 0.04 -0.14 -0.04 4.32 4.07 1n1dC1 THR 6 HG23 -0.04 -0.01 -0.18 -0.04 1.22 0.95 1n1dC1 TYR 7 H 0.07 0.25 0.25 -0.55 8.29 8.31 1n1dC1 TYR 7 HA -0.00 0.32 1.10 -0.75 4.56 5.22 1n1dC1 TYR 7 HB2 -0.19 -0.03 0.06 -0.04 3.06 2.85 1n1dC1 TYR 7 HB3 -0.11 -0.01 0.04 -0.04 2.98 2.87 1n1dC1 TYR 7 HD2 -0.12 -0.07 -0.18 -0.04 7.15 6.74 1n1dC1 TYR 7 HE2 0.03 -0.00 -0.14 -0.04 6.85 6.70 1n1dC1 GLY 8 H 0.15 0.57 0.34 -0.55 8.43 8.94 1n1dC1 GLY 8 HA2 -0.03 0.05 0.43 -0.51 4.01 3.94 1n1dC1 GLY 8 HA3 -0.23 0.04 0.38 -0.51 4.01 3.69 1n1dC1 THR 9 H -0.19 0.07 0.17 -0.55 8.28 7.78 1n1dC1 THR 9 HA 0.07 0.16 0.72 -0.75 4.39 4.59 1n1dC1 THR 9 HB -0.07 -0.12 0.11 -0.04 4.32 4.19 1n1dC1 THR 9 HG23 0.02 0.02 -0.16 -0.04 1.22 1.06 1n1dC1 PHE 10 H -0.54 -0.04 0.05 -0.55 8.34 7.26 1n1dC1 PHE 10 HA -0.55 -0.08 0.23 -0.75 4.62 3.46 1n1dC1 PHE 10 HB2 -0.12 0.21 -0.26 -0.04 3.15 2.94 1n1dC1 PHE 10 HB3 -0.18 0.05 0.07 -0.04 3.06 2.95 1n1dC1 PHE 10 HD2 -0.24 0.03 -0.32 -0.04 7.28 6.71 1n1dC1 PHE 10 HE2 -0.04 0.04 -0.21 -0.04 7.38 7.12 1n1dC1 PHE 10 HZ -0.03 0.05 -0.15 -0.04 7.32 7.15 1n1dC1 ASP 11 H -0.08 -0.06 -0.16 -0.55 8.40 7.55 1n1dC1 ASP 11 HA 0.09 0.26 0.61 -0.75 4.63 4.83 1n1dC1 ASP 11 HB2 0.02 0.05 0.01 -0.04 2.71 2.74 1n1dC1 ASP 11 HB3 0.00 -0.13 0.19 -0.04 2.70 2.72 1n1dC1 LEU 12 H 0.01 0.08 0.07 -0.55 8.37 7.98 1n1dC1 LEU 12 HA 0.04 0.15 0.57 -0.75 4.35 4.37 1n1dC1 LEU 12 HB2 0.02 -0.08 0.22 -0.04 1.64 1.76 1n1dC1 LEU 12 HB3 0.01 0.11 0.06 -0.04 1.64 1.79 1n1dC1 LEU 12 HG -0.05 -0.14 0.09 -0.04 1.64 1.51 1n1dC1 LEU 12 HD13 -0.04 0.03 0.02 -0.04 0.93 0.90 1n1dC1 LEU 12 HD23 -0.14 0.03 -0.02 -0.04 0.89 0.71 1n1dC1 LEU 13 H 0.11 0.35 0.11 -0.55 8.37 8.39 1n1dC1 LEU 13 HA 0.24 -0.12 0.25 -0.75 4.35 3.96 1n1dC1 LEU 13 HB2 0.11 0.02 0.06 -0.04 1.64 1.79 1n1dC1 LEU 13 HB3 0.13 -0.01 -0.09 -0.04 1.64 1.63 1n1dC1 LEU 13 HG 0.10 0.22 -0.02 -0.04 1.64 1.90 1n1dC1 LEU 13 HD13 0.05 0.01 -0.04 -0.04 0.93 0.90 1n1dC1 LEU 13 HD23 0.09 -0.03 -0.09 -0.04 0.89 0.82 1n1dC1 HIS 14 H -0.02 0.07 0.20 -0.55 8.41 8.10 1n1dC1 HIS 14 HA -0.22 0.31 0.67 -0.75 4.63 4.63 1n1dC1 HIS 14 HB2 -1.50 -0.03 0.14 -0.04 3.26 1.82 1n1dC1 HIS 14 HB3 -0.51 0.23 -0.14 -0.04 3.20 2.75 1n1dC1 HIS 14 HD2 -0.38 0.14 -0.26 -0.04 6.97 6.43 1n1dC1 HIS 14 HE1 -0.57 0.09 -0.13 -0.04 7.75 7.09 1n1dC1 TRP 15 H -1.31 0.29 0.12 -0.55 7.97 6.53 1n1dC1 TRP 15 HA 0.12 0.10 0.38 -0.75 4.62 4.47 1n1dC1 TRP 15 HB2 0.02 0.07 -0.06 -0.04 3.23 3.22 1n1dC1 TRP 15 HB3 0.05 0.10 0.09 -0.04 3.23 3.42 1n1dC1 TRP 15 HD1 0.07 0.04 0.05 -0.04 7.22 7.33 1n1dC1 TRP 15 HE1 0.04 0.08 0.04 -0.04 10.20 10.32 1n1dC1 TRP 15 HE3 -0.07 0.01 -0.09 -0.04 7.59 7.39 1n1dC1 TRP 15 HZ2 -0.02 0.05 0.01 -0.04 7.44 7.44 1n1dC1 TRP 15 HZ3 -0.09 0.14 -0.09 -0.04 7.13 7.04 1n1dC1 TRP 15 HH2 -0.06 0.08 0.02 -0.04 7.19 7.19 1n1dC1 GLY 16 H -0.06 0.06 -0.36 -0.55 8.43 7.52 1n1dC1 GLY 16 HA2 0.13 0.14 0.40 -0.51 4.01 4.17 1n1dC1 GLY 16 HA3 0.02 0.05 0.20 -0.51 4.01 3.77 1n1dC1 HIS 17 H 0.05 0.16 -0.19 -0.55 8.41 7.88 1n1dC1 HIS 17 HA 0.15 0.05 0.45 -0.75 4.63 4.54 1n1dC1 HIS 17 HB2 0.01 0.12 0.16 -0.04 3.26 3.51 1n1dC1 HIS 17 HB3 0.34 0.07 0.00 -0.04 3.20 3.57 1n1dC1 HIS 17 HD2 -0.19 0.07 -0.03 -0.04 6.97 6.77 1n1dC1 HIS 17 HE1 -0.44 0.11 -0.08 -0.04 7.75 7.30 1n1dC1 ILE 18 H 0.24 0.34 -0.17 -0.55 8.25 8.11 1n1dC1 ILE 18 HA 0.20 0.06 0.32 -0.75 4.18 4.00 1n1dC1 ILE 18 HB 0.23 0.10 0.11 -0.04 1.89 2.28 1n1dC1 ILE 18 HG12 0.21 0.07 -0.12 -0.04 1.49 1.61 1n1dC1 ILE 18 HG13 0.21 0.01 -0.11 -0.04 1.21 1.28 1n1dC1 ILE 18 HG23 0.23 0.01 -0.16 -0.04 0.93 0.98 1n1dC1 ILE 18 HD13 0.13 0.01 -0.09 -0.04 0.88 0.90 1n1dC1 LYS 19 H 0.17 0.49 -0.10 -0.55 8.42 8.43 1n1dC1 LYS 19 HA 0.06 0.06 0.39 -0.75 4.32 4.07 1n1dC1 LYS 19 HB2 0.11 0.03 0.06 -0.04 1.87 2.04 1n1dC1 LYS 19 HB3 0.07 0.02 0.01 -0.04 1.79 1.85 1n1dC1 LYS 19 HG2 0.17 0.13 0.11 -0.04 1.46 1.82 1n1dC1 LYS 19 HG3 0.13 -0.03 -0.01 -0.04 1.46 1.51 1n1dC1 LYS 19 HD2 0.07 0.03 -0.01 -0.04 1.69 1.74 1n1dC1 LYS 19 HD3 0.08 -0.02 -0.00 -0.04 1.68 1.70 1n1dC1 LYS 19 HE2 0.08 0.03 -0.02 -0.04 2.99 3.03 1n1dC1 LYS 19 HE3 0.13 -0.03 -0.03 -0.04 2.99 3.01 1n1dC1 LEU 20 H 0.14 0.30 -0.40 -0.55 8.37 7.86 1n1dC1 LEU 20 HA 0.07 0.05 0.36 -0.75 4.35 4.07 1n1dC1 LEU 20 HB2 0.16 0.04 0.12 -0.04 1.64 1.93 1n1dC1 LEU 20 HB3 0.23 0.15 0.14 -0.04 1.64 2.12 1n1dC1 LEU 20 HG 0.18 -0.10 -0.01 -0.04 1.64 1.67 1n1dC1 LEU 20 HD13 0.16 0.01 -0.29 -0.04 0.93 0.77 1n1dC1 LEU 20 HD23 0.10 -0.02 -0.12 -0.04 0.89 0.81 1n1dC1 LEU 21 H 0.11 0.46 -0.13 -0.55 8.37 8.26 1n1dC1 LEU 21 HA -0.02 0.03 0.29 -0.75 4.35 3.89 1n1dC1 LEU 21 HB2 0.13 0.10 0.07 -0.04 1.64 1.89 1n1dC1 LEU 21 HB3 0.04 -0.00 -0.09 -0.04 1.64 1.55 1n1dC1 LEU 21 HG 0.11 0.18 0.04 -0.04 1.64 1.93 1n1dC1 LEU 21 HD13 -0.14 -0.02 -0.10 -0.04 0.93 0.63 1n1dC1 LEU 21 HD23 -0.28 -0.01 -0.13 -0.04 0.89 0.43 1n1dC1 GLU 22 H -0.13 0.46 -0.24 -0.55 8.60 8.14 1n1dC1 GLU 22 HA -1.26 0.04 0.37 -0.75 4.29 2.69 1n1dC1 GLU 22 HB2 -0.41 0.00 0.05 -0.04 2.09 1.69 1n1dC1 GLU 22 HB3 -0.19 0.06 0.11 -0.04 1.99 1.93 1n1dC1 GLU 22 HG2 -0.31 0.02 -0.21 -0.04 2.34 1.80 1n1dC1 GLU 22 HG3 -0.61 -0.01 -0.02 -0.04 2.34 1.66 1n1dC1 ARG 23 H -0.10 0.53 -0.14 -0.55 8.46 8.19 1n1dC1 ARG 23 HA -0.08 0.05 0.41 -0.75 4.34 3.97 1n1dC1 ARG 23 HB2 -0.02 0.06 0.09 -0.04 1.90 2.00 1n1dC1 ARG 23 HB3 -0.02 -0.03 -0.05 -0.04 1.80 1.66 1n1dC1 ARG 23 HG2 -0.02 -0.01 -0.01 -0.04 1.67 1.58 1n1dC1 ARG 23 HG3 -0.03 0.05 0.04 -0.04 1.67 1.69 1n1dC1 ARG 23 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 1n1dC1 ARG 23 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.13 1n1dC1 ALA 24 H -0.07 0.52 -0.23 -0.55 8.40 8.08 1n1dC1 ALA 24 HA -0.05 -0.01 0.28 -0.75 4.34 3.81 1n1dC1 ALA 24 HB3 -0.06 0.00 -0.05 -0.04 1.41 1.27 1n1dC1 LYS 25 H -0.12 0.49 -0.28 -0.55 8.42 7.96 1n1dC1 LYS 25 HA -0.05 0.01 0.24 -0.75 4.32 3.78 1n1dC1 LYS 25 HB2 -0.04 0.04 0.07 -0.04 1.87 1.90 1n1dC1 LYS 25 HB3 -0.15 0.04 0.10 -0.04 1.79 1.74 1n1dC1 LYS 25 HG2 0.08 -0.02 -0.01 -0.04 1.46 1.47 1n1dC1 LYS 25 HG3 0.00 0.01 -0.33 -0.04 1.46 1.10 1n1dC1 LYS 25 HD2 -0.01 -0.08 -0.17 -0.04 1.69 1.38 1n1dC1 LYS 25 HD3 -0.04 0.08 -0.02 -0.04 1.68 1.66 1n1dC1 LYS 25 HE2 0.02 0.02 -0.18 -0.04 2.99 2.82 1n1dC1 LYS 25 HE3 0.00 -0.06 -0.40 -0.04 2.99 2.50 1n1dC1 GLN 26 H -0.10 0.39 -0.18 -0.55 8.47 8.04 1n1dC1 GLN 26 HA -0.02 0.16 0.50 -0.75 4.36 4.25 1n1dC1 GLN 26 HB2 -0.02 -0.05 0.15 -0.04 2.15 2.18 1n1dC1 GLN 26 HB3 -0.05 -0.03 0.09 -0.04 2.02 1.99 1n1dC1 GLN 26 HG2 -0.08 0.13 0.14 -0.04 2.40 2.55 1n1dC1 GLN 26 HG3 -0.03 0.02 -0.15 -0.04 2.39 2.18 1n1dC1 GLN 26 HE21 -0.03 -0.07 -0.05 -0.04 6.97 6.79 1n1dC1 GLN 26 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 1n1dC1 LEU 27 H -0.03 0.29 -0.90 -0.55 8.37 7.18 1n1dC1 LEU 27 HA -0.01 0.00 0.51 -0.75 4.35 4.10 1n1dC1 LEU 27 HB2 -0.03 0.19 0.08 -0.04 1.64 1.83 1n1dC1 LEU 27 HB3 -0.02 -0.01 -0.05 -0.04 1.64 1.53 1n1dC1 LEU 27 HG -0.01 -0.05 0.02 -0.04 1.64 1.56 1n1dC1 LEU 27 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.85 1n1dC1 LEU 27 HD23 -0.03 -0.04 -0.11 -0.04 0.89 0.68 1n1dC1 GLY 28 H -0.00 0.49 -0.37 -0.55 8.43 8.01 1n1dC1 GLY 28 HA2 0.02 0.02 0.47 -0.51 4.01 4.01 1n1dC1 GLY 28 HA3 0.02 0.01 0.31 -0.51 4.01 3.84 1n1dC1 ASP 29 H 0.05 0.70 0.41 -0.55 8.40 9.01 1n1dC1 ASP 29 HA 0.05 0.20 0.96 -0.75 4.63 5.09 1n1dC1 ASP 29 HB2 0.06 -0.01 0.08 -0.04 2.71 2.80 1n1dC1 ASP 29 HB3 0.06 -0.00 0.10 -0.04 2.70 2.82 1n1dC1 TYR 30 H 0.12 0.31 0.28 -0.55 8.29 8.46 1n1dC1 TYR 30 HA -0.01 0.14 0.78 -0.75 4.56 4.72 1n1dC1 TYR 30 HB2 -0.00 0.05 -0.31 -0.04 3.06 2.76 1n1dC1 TYR 30 HB3 -0.01 -0.04 -0.01 -0.04 2.98 2.88 1n1dC1 TYR 30 HD2 -0.01 0.00 -0.15 -0.04 7.15 6.95 1n1dC1 TYR 30 HE2 -0.02 -0.01 -0.11 -0.04 6.85 6.67 1n1dC1 LEU 31 H -0.41 0.18 0.19 -0.55 8.37 7.79 1n1dC1 LEU 31 HA -0.05 0.31 1.16 -0.75 4.35 5.02 1n1dC1 LEU 31 HB2 -0.08 0.04 -0.14 -0.04 1.64 1.42 1n1dC1 LEU 31 HB3 -0.15 0.11 0.21 -0.04 1.64 1.76 1n1dC1 LEU 31 HG -0.15 -0.07 -0.52 -0.04 1.64 0.87 1n1dC1 LEU 31 HD13 -0.09 0.03 -0.29 -0.04 0.93 0.55 1n1dC1 LEU 31 HD23 -0.09 -0.02 -0.20 -0.04 0.89 0.54 1n1dC1 VAL 32 H -0.07 0.82 0.39 -0.55 8.24 8.83 1n1dC1 VAL 32 HA -0.18 0.19 0.93 -0.75 4.13 4.32 1n1dC1 VAL 32 HB -0.15 -0.02 0.11 -0.04 2.12 2.02 1n1dC1 VAL 32 HG13 -0.37 -0.03 -0.23 -0.04 0.97 0.30 1n1dC1 VAL 32 HG23 0.10 0.02 -0.12 -0.04 0.95 0.91 1n1dC1 VAL 33 H -0.20 0.73 0.37 -0.55 8.24 8.59 1n1dC1 VAL 33 HA -0.23 0.22 1.06 -0.75 4.13 4.42 1n1dC1 VAL 33 HB -0.23 0.02 0.10 -0.04 2.12 1.98 1n1dC1 VAL 33 HG13 -0.26 -0.03 -0.30 -0.04 0.97 0.34 1n1dC1 VAL 33 HG23 -0.24 -0.00 -0.22 -0.04 0.95 0.45 1n1dC1 ALA 34 H -0.43 0.66 0.30 -0.55 8.40 8.39 1n1dC1 ALA 34 HA -0.20 0.27 0.84 -0.75 4.34 4.50 1n1dC1 ALA 34 HB3 -0.76 -0.02 -0.08 -0.04 1.41 0.51 1n1dC1 ILE 35 H 0.01 0.53 0.24 -0.55 8.25 8.48 1n1dC1 ILE 35 HA 0.12 0.30 0.97 -0.75 4.18 4.81 1n1dC1 ILE 35 HB 0.04 -0.00 -0.08 -0.04 1.89 1.80 1n1dC1 ILE 35 HG12 0.24 0.01 -0.30 -0.04 1.49 1.40 1n1dC1 ILE 35 HG13 0.16 0.04 0.11 -0.04 1.21 1.48 1n1dC1 ILE 35 HG23 0.12 -0.01 0.02 -0.04 0.93 1.02 1n1dC1 ILE 35 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 1n1dC1 SER 36 H 0.15 0.43 0.23 -0.55 8.46 8.72 1n1dC1 SER 36 HA 0.16 0.17 0.48 -0.75 4.49 4.55 1n1dC1 SER 36 HB2 0.12 -0.07 0.02 -0.04 3.95 3.98 1n1dC1 SER 36 HB3 0.25 0.01 -0.09 -0.04 3.93 4.07 1n1dC1 THR 37 H 0.04 0.61 0.37 -0.55 8.28 8.76 1n1dC1 THR 37 HA -0.14 0.12 0.59 -0.75 4.39 4.20 1n1dC1 THR 37 HB -0.17 -0.06 0.19 -0.04 4.32 4.24 1n1dC1 THR 37 HG23 -0.40 0.05 -0.06 -0.04 1.22 0.77 1n1dC1 ASP 38 H 0.03 0.13 0.23 -0.55 8.40 8.25 1n1dC1 ASP 38 HA 0.05 0.12 0.41 -0.75 4.63 4.45 1n1dC1 ASP 38 HB2 0.02 -0.00 0.15 -0.04 2.71 2.84 1n1dC1 ASP 38 HB3 0.02 0.10 0.10 -0.04 2.70 2.88 1n1dC1 GLU 39 H -0.00 0.04 -0.19 -0.55 8.60 7.90 1n1dC1 GLU 39 HA 0.01 0.15 0.48 -0.75 4.29 4.17 1n1dC1 GLU 39 HB2 0.01 0.00 0.08 -0.04 2.09 2.15 1n1dC1 GLU 39 HB3 0.02 0.09 0.07 -0.04 1.99 2.13 1n1dC1 GLU 39 HG2 -0.01 0.09 0.05 -0.04 2.34 2.43 1n1dC1 GLU 39 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.33 1n1dC1 PHE 40 H 0.11 0.05 -0.15 -0.55 8.34 7.79 1n1dC1 PHE 40 HA -0.09 0.12 0.50 -0.75 4.62 4.40 1n1dC1 PHE 40 HB2 -0.13 0.10 0.09 -0.04 3.15 3.16 1n1dC1 PHE 40 HB3 -0.12 0.03 0.14 -0.04 3.06 3.07 1n1dC1 PHE 40 HD2 -0.21 0.04 -0.09 -0.04 7.28 6.97 1n1dC1 PHE 40 HE2 -0.92 -0.02 -0.15 -0.04 7.38 6.25 1n1dC1 PHE 40 HZ -2.58 0.03 -0.20 -0.04 7.32 4.53 1n1dC1 ASN 41 H 0.01 0.45 -0.29 -0.55 8.53 8.15 1n1dC1 ASN 41 HA -0.19 -0.01 0.33 -0.75 4.76 4.14 1n1dC1 ASN 41 HB2 0.02 0.09 0.00 -0.04 2.88 2.94 1n1dC1 ASN 41 HB3 -0.01 0.20 0.01 -0.04 2.79 2.95 1n1dC1 ASN 41 HD21 0.02 -0.07 -0.21 -0.04 7.03 6.72 1n1dC1 ASN 41 HD22 0.02 -0.16 -0.14 -0.04 7.74 7.42 1n1dC1 LEU 42 H -0.04 0.33 -0.32 -0.55 8.37 7.80 1n1dC1 LEU 42 HA -0.02 0.11 0.43 -0.75 4.35 4.12 1n1dC1 LEU 42 HB2 -0.01 0.09 0.27 -0.04 1.64 1.96 1n1dC1 LEU 42 HB3 -0.00 0.00 -0.00 -0.04 1.64 1.60 1n1dC1 LEU 42 HG 0.00 0.00 0.07 -0.04 1.64 1.68 1n1dC1 LEU 42 HD13 0.01 -0.02 0.03 -0.04 0.93 0.90 1n1dC1 LEU 42 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1n1dC1 GLN 43 H -0.12 0.23 -0.34 -0.55 8.47 7.69 1n1dC1 GLN 43 HA 0.01 0.03 0.41 -0.75 4.36 4.05 1n1dC1 GLN 43 HB2 -0.49 0.29 0.17 -0.04 2.15 2.09 1n1dC1 GLN 43 HB3 0.04 -0.07 0.05 -0.04 2.02 2.00 1n1dC1 GLN 43 HG2 0.04 0.15 0.14 -0.04 2.40 2.68 1n1dC1 GLN 43 HG3 0.18 -0.07 0.08 -0.04 2.39 2.54 1n1dC1 GLN 43 HE21 0.06 -0.01 0.00 -0.04 6.97 6.99 1n1dC1 GLN 43 HE22 0.05 0.04 -0.00 -0.04 7.69 7.73 1n1dC1 LYS 44 H -0.25 0.33 -0.54 -0.55 8.42 7.40 1n1dC1 LYS 44 HA 0.08 0.10 0.63 -0.75 4.32 4.37 1n1dC1 LYS 44 HB2 -0.13 0.05 0.09 -0.04 1.87 1.84 1n1dC1 LYS 44 HB3 0.06 -0.07 0.14 -0.04 1.79 1.87 1n1dC1 LYS 44 HG2 -0.16 0.00 -0.09 -0.04 1.46 1.17 1n1dC1 LYS 44 HG3 -0.95 0.20 -0.04 -0.04 1.46 0.63 1n1dC1 LYS 44 HD2 0.11 -0.02 -0.03 -0.04 1.69 1.71 1n1dC1 LYS 44 HD3 -0.39 -0.03 -0.10 -0.04 1.68 1.12 1n1dC1 LYS 44 HE2 -0.29 -0.01 -0.16 -0.04 2.99 2.48 1n1dC1 LYS 44 HE3 -0.11 0.05 -0.02 -0.04 2.99 2.87 1n1dC1 GLN 45 H -0.01 0.50 -0.64 -0.55 8.47 7.77 1n1dC1 GLN 45 HA 0.01 0.08 0.33 -0.75 4.36 4.03 1n1dC1 GLN 45 HB2 0.02 0.08 0.01 -0.04 2.15 2.22 1n1dC1 GLN 45 HB3 0.02 -0.07 0.17 -0.04 2.02 2.10 1n1dC1 GLN 45 HG2 0.03 0.06 0.01 -0.04 2.40 2.45 1n1dC1 GLN 45 HG3 0.04 0.02 -0.25 -0.04 2.39 2.16 1n1dC1 GLN 45 HE21 0.02 -0.04 0.00 -0.04 6.97 6.92 1n1dC1 GLN 45 HE22 0.03 0.02 0.01 -0.04 7.69 7.71 1n1dC1 LYS 46 H -0.02 0.47 -0.09 -0.55 8.42 8.22 1n1dC1 LYS 46 HA 0.01 0.15 0.72 -0.75 4.32 4.44 1n1dC1 LYS 46 HB2 -0.01 0.01 -0.14 -0.04 1.87 1.69 1n1dC1 LYS 46 HB3 0.01 -0.14 -0.11 -0.04 1.79 1.51 1n1dC1 LYS 46 HG2 0.02 0.07 -0.02 -0.04 1.46 1.48 1n1dC1 LYS 46 HG3 0.02 0.32 -0.34 -0.04 1.46 1.41 1n1dC1 LYS 46 HD2 0.02 -0.12 -0.05 -0.04 1.69 1.50 1n1dC1 LYS 46 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.63 1n1dC1 LYS 46 HE2 0.06 0.16 -0.03 -0.04 2.99 3.14 1n1dC1 LYS 46 HE3 0.02 -0.05 -0.06 -0.04 2.99 2.86 1n1dC1 LYS 47 H 0.02 0.27 0.01 -0.55 8.42 8.16 1n1dC1 LYS 47 HA 0.02 0.09 0.69 -0.75 4.32 4.36 1n1dC1 LYS 47 HB2 0.02 0.04 -0.15 -0.04 1.87 1.73 1n1dC1 LYS 47 HB3 0.03 -0.00 0.07 -0.04 1.79 1.85 1n1dC1 LYS 47 HG2 0.03 0.11 -0.14 -0.04 1.46 1.41 1n1dC1 LYS 47 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 1n1dC1 LYS 47 HD2 0.03 0.00 -0.05 -0.04 1.69 1.63 1n1dC1 LYS 47 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1n1dC1 LYS 47 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 1n1dC1 LYS 47 HE3 0.02 0.01 -0.07 -0.04 2.99 2.90 1n1dC1 ALA 48 H 0.03 0.11 0.02 -0.55 8.40 8.02 1n1dC1 ALA 48 HA 0.04 0.04 0.54 -0.75 4.34 4.20 1n1dC1 ALA 48 HB3 0.05 -0.01 0.04 -0.04 1.41 1.45 1n1dC1 TYR 49 H 0.07 0.05 0.16 -0.55 8.29 8.01 1n1dC1 TYR 49 HA -0.01 0.17 0.49 -0.75 4.56 4.46 1n1dC1 TYR 49 HB2 -0.09 0.03 0.10 -0.04 3.06 3.06 1n1dC1 TYR 49 HB3 -0.30 -0.06 0.05 -0.04 2.98 2.62 1n1dC1 TYR 49 HD2 -0.12 0.00 -0.05 -0.04 7.15 6.94 1n1dC1 TYR 49 HE2 0.06 0.01 -0.01 -0.04 6.85 6.88 1n1dC1 HIS 50 H 0.02 -0.03 -0.12 -0.55 8.41 7.74 1n1dC1 HIS 50 HA -0.08 0.15 0.78 -0.75 4.63 4.73 1n1dC1 HIS 50 HB2 0.05 -0.03 0.05 -0.04 3.26 3.29 1n1dC1 HIS 50 HB3 0.05 0.03 -0.07 -0.04 3.20 3.16 1n1dC1 HIS 50 HD2 -0.01 0.10 -0.17 -0.04 6.97 6.84 1n1dC1 HIS 50 HE1 0.08 0.01 -0.02 -0.04 7.75 7.78 1n1dC1 SER 51 H 0.10 0.15 0.12 -0.55 8.46 8.28 1n1dC1 SER 51 HA 0.03 0.13 0.39 -0.75 4.49 4.29 1n1dC1 SER 51 HB2 -0.06 -0.03 0.16 -0.04 3.95 3.98 1n1dC1 SER 51 HB3 -0.04 0.16 0.14 -0.04 3.93 4.15 1n1dC1 TYR 52 H 0.13 0.12 0.21 -0.55 8.29 8.20 1n1dC1 TYR 52 HA 0.00 0.21 0.41 -0.75 4.56 4.44 1n1dC1 TYR 52 HB2 -0.01 -0.08 0.25 -0.04 3.06 3.18 1n1dC1 TYR 52 HB3 -0.04 -0.06 0.22 -0.04 2.98 3.06 1n1dC1 TYR 52 HD2 -0.02 0.09 -0.12 -0.04 7.15 7.06 1n1dC1 TYR 52 HE2 -0.03 0.13 -0.07 -0.04 6.85 6.83 1n1dC1 GLU 53 H -0.03 0.07 -0.09 -0.55 8.60 8.01 1n1dC1 GLU 53 HA -0.26 0.13 0.36 -0.75 4.29 3.77 1n1dC1 GLU 53 HB2 -0.39 -0.04 0.03 -0.04 2.09 1.65 1n1dC1 GLU 53 HB3 -0.17 0.10 0.02 -0.04 1.99 1.90 1n1dC1 GLU 53 HG2 0.03 -0.13 0.09 -0.04 2.34 2.29 1n1dC1 GLU 53 HG3 -0.07 0.07 0.04 -0.04 2.34 2.34 1n1dC1 HIS 54 H -0.21 0.06 -0.41 -0.55 8.41 7.31 1n1dC1 HIS 54 HA -0.12 0.13 0.62 -0.75 4.63 4.51 1n1dC1 HIS 54 HB2 -0.08 -0.02 0.07 -0.04 3.26 3.18 1n1dC1 HIS 54 HB3 -0.17 0.05 0.03 -0.04 3.20 3.06 1n1dC1 HIS 54 HD2 -0.07 0.07 -0.12 -0.04 6.97 6.80 1n1dC1 HIS 54 HE1 -0.04 0.04 0.01 -0.04 7.75 7.72 1n1dC1 ARG 55 H -0.06 0.53 -0.09 -0.55 8.46 8.29 1n1dC1 ARG 55 HA 0.00 0.05 0.50 -0.75 4.34 4.14 1n1dC1 ARG 55 HB2 -0.06 0.01 0.10 -0.04 1.90 1.91 1n1dC1 ARG 55 HB3 0.01 0.12 0.06 -0.04 1.80 1.96 1n1dC1 ARG 55 HG2 0.16 0.01 0.08 -0.04 1.67 1.88 1n1dC1 ARG 55 HG3 0.13 -0.00 -0.18 -0.04 1.67 1.57 1n1dC1 ARG 55 HD2 0.08 0.29 -0.15 -0.04 3.22 3.41 1n1dC1 ARG 55 HD3 0.09 -0.30 -0.06 -0.04 3.22 2.91 1n1dC1 LYS 56 H -0.30 0.43 -0.30 -0.55 8.42 7.70 1n1dC1 LYS 56 HA -0.21 0.04 0.42 -0.75 4.32 3.82 1n1dC1 LYS 56 HB2 -0.65 -0.02 0.02 -0.04 1.87 1.18 1n1dC1 LYS 56 HB3 -0.42 0.09 0.11 -0.04 1.79 1.53 1n1dC1 LYS 56 HG2 -0.15 0.04 -0.24 -0.04 1.46 1.07 1n1dC1 LYS 56 HG3 -0.16 -0.03 -0.04 -0.04 1.46 1.18 1n1dC1 LYS 56 HD2 -0.14 -0.05 -0.14 -0.04 1.69 1.31 1n1dC1 LYS 56 HD3 -0.18 -0.05 -0.07 -0.04 1.68 1.34 1n1dC1 LYS 56 HE2 -0.04 0.08 -0.06 -0.04 2.99 2.93 1n1dC1 LYS 56 HE3 0.05 -0.02 -0.06 -0.04 2.99 2.91 1n1dC1 LEU 57 H -0.11 0.33 -0.14 -0.55 8.37 7.90 1n1dC1 LEU 57 HA -0.07 0.05 0.35 -0.75 4.35 3.92 1n1dC1 LEU 57 HB2 -0.01 0.10 0.18 -0.04 1.64 1.87 1n1dC1 LEU 57 HB3 -0.02 0.03 0.15 -0.04 1.64 1.75 1n1dC1 LEU 57 HG 0.00 -0.05 -0.01 -0.04 1.64 1.54 1n1dC1 LEU 57 HD13 -0.05 -0.00 -0.23 -0.04 0.93 0.61 1n1dC1 LEU 57 HD23 -0.03 0.00 0.03 -0.04 0.89 0.85 1n1dC1 ILE 58 H -0.07 0.41 -0.20 -0.55 8.25 7.84 1n1dC1 ILE 58 HA -0.06 0.08 0.46 -0.75 4.18 3.90 1n1dC1 ILE 58 HB -0.08 -0.02 0.09 -0.04 1.89 1.84 1n1dC1 ILE 58 HG12 -0.04 -0.02 -0.21 -0.04 1.49 1.19 1n1dC1 ILE 58 HG13 -0.04 0.00 0.03 -0.04 1.21 1.16 1n1dC1 ILE 58 HG23 -0.04 0.04 0.10 -0.04 0.93 0.98 1n1dC1 ILE 58 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.80 1n1dC1 LEU 59 H -0.10 0.44 -0.16 -0.55 8.37 8.01 1n1dC1 LEU 59 HA -0.13 -0.07 0.35 -0.75 4.35 3.74 1n1dC1 LEU 59 HB2 -0.15 0.33 0.22 -0.04 1.64 2.00 1n1dC1 LEU 59 HB3 -0.18 0.03 -0.04 -0.04 1.64 1.41 1n1dC1 LEU 59 HG -0.36 -0.03 -0.07 -0.04 1.64 1.13 1n1dC1 LEU 59 HD13 -0.36 -0.02 -0.05 -0.04 0.93 0.47 1n1dC1 LEU 59 HD23 -0.25 -0.01 -0.00 -0.04 0.89 0.58 1n1dC1 GLU 60 H -0.11 0.53 -0.27 -0.55 8.60 8.21 1n1dC1 GLU 60 HA -0.11 0.02 0.25 -0.75 4.29 3.69 1n1dC1 GLU 60 HB2 -0.08 0.13 0.03 -0.04 2.09 2.13 1n1dC1 GLU 60 HB3 -0.07 -0.01 0.01 -0.04 1.99 1.88 1n1dC1 GLU 60 HG2 -0.09 -0.07 -0.03 -0.04 2.34 2.11 1n1dC1 GLU 60 HG3 -0.11 0.06 0.02 -0.04 2.34 2.27 1n1dC1 THR 61 H -0.08 0.40 -0.61 -0.55 8.28 7.44 1n1dC1 THR 61 HA -0.07 0.17 0.76 -0.75 4.39 4.50 1n1dC1 THR 61 HB -0.06 -0.10 0.08 -0.04 4.32 4.21 1n1dC1 THR 61 HG23 -0.05 0.03 -0.03 -0.04 1.22 1.12 1n1dC1 ILE 62 H -0.10 0.41 -0.06 -0.55 8.25 7.95 1n1dC1 ILE 62 HA -0.13 -0.04 0.51 -0.75 4.18 3.77 1n1dC1 ILE 62 HB -0.10 0.16 0.18 -0.04 1.89 2.08 1n1dC1 ILE 62 HG12 -0.06 -0.04 0.00 -0.04 1.49 1.35 1n1dC1 ILE 62 HG13 -0.08 0.18 0.07 -0.04 1.21 1.34 1n1dC1 ILE 62 HG23 -0.09 -0.11 -0.05 -0.04 0.93 0.64 1n1dC1 ILE 62 HD13 -0.05 -0.03 -0.04 -0.04 0.88 0.72 1n1dC1 ARG 63 H -0.26 0.07 0.17 -0.55 8.46 7.89 1n1dC1 ARG 63 HA -0.13 0.21 0.27 -0.75 4.34 3.93 1n1dC1 ARG 63 HB2 -0.15 0.04 0.08 -0.04 1.90 1.83 1n1dC1 ARG 63 HB3 -0.17 0.02 0.13 -0.04 1.80 1.73 1n1dC1 ARG 63 HG2 -0.56 -0.10 0.07 -0.04 1.67 1.04 1n1dC1 ARG 63 HG3 -0.73 0.03 -0.19 -0.04 1.67 0.74 1n1dC1 ARG 63 HD2 -0.25 -0.03 -0.03 -0.04 3.22 2.87 1n1dC1 ARG 63 HD3 -0.13 0.04 -0.02 -0.04 3.22 3.06 1n1dC1 TYR 64 H -0.26 -0.08 -0.51 -0.55 8.29 6.89 1n1dC1 TYR 64 HA -0.06 0.16 0.48 -0.75 4.56 4.38 1n1dC1 TYR 64 HB2 -0.07 -0.07 -0.15 -0.04 3.06 2.73 1n1dC1 TYR 64 HB3 -0.06 0.10 -0.12 -0.04 2.98 2.86 1n1dC1 TYR 64 HD2 -0.02 0.05 -0.13 -0.04 7.15 7.00 1n1dC1 TYR 64 HE2 0.01 -0.00 -0.06 -0.04 6.85 6.75 1n1dC1 VAL 65 H -0.06 0.33 -0.24 -0.55 8.24 7.72 1n1dC1 VAL 65 HA -0.14 0.05 0.68 -0.75 4.13 3.96 1n1dC1 VAL 65 HB -0.13 0.25 0.06 -0.04 2.12 2.25 1n1dC1 VAL 65 HG13 -0.18 -0.04 -0.26 -0.04 0.97 0.45 1n1dC1 VAL 65 HG23 -0.15 -0.07 -0.11 -0.04 0.95 0.58 1n1dC1 ASP 66 H -0.32 0.37 0.35 -0.55 8.40 8.25 1n1dC1 ASP 66 HA -0.22 0.22 0.82 -0.75 4.63 4.69 1n1dC1 ASP 66 HB2 -1.32 -0.01 0.14 -0.04 2.71 1.48 1n1dC1 ASP 66 HB3 -0.89 -0.02 0.07 -0.04 2.70 1.82 1n1dC1 GLU 67 H -0.27 0.33 0.26 -0.55 8.60 8.37 1n1dC1 GLU 67 HA -0.09 0.12 0.63 -0.75 4.29 4.20 1n1dC1 GLU 67 HB2 0.05 0.16 -0.17 -0.04 2.09 2.08 1n1dC1 GLU 67 HB3 -0.05 -0.05 -0.08 -0.04 1.99 1.77 1n1dC1 GLU 67 HG2 -0.06 -0.08 -0.33 -0.04 2.34 1.83 1n1dC1 GLU 67 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 1n1dC1 VAL 68 H -0.07 0.24 0.16 -0.55 8.24 8.03 1n1dC1 VAL 68 HA -0.14 0.31 1.12 -0.75 4.13 4.68 1n1dC1 VAL 68 HB -0.09 -0.02 0.09 -0.04 2.12 2.06 1n1dC1 VAL 68 HG13 -0.10 -0.01 -0.07 -0.04 0.97 0.74 1n1dC1 VAL 68 HG23 -0.15 0.01 -0.19 -0.04 0.95 0.58 1n1dC1 ILE 69 H -0.11 0.55 0.34 -0.55 8.25 8.49 1n1dC1 ILE 69 HA 0.02 0.20 0.87 -0.75 4.18 4.51 1n1dC1 ILE 69 HB 0.00 0.03 0.07 -0.04 1.89 1.96 1n1dC1 ILE 69 HG12 -0.24 0.01 -0.23 -0.04 1.49 0.99 1n1dC1 ILE 69 HG13 -0.16 -0.10 -0.30 -0.04 1.21 0.61 1n1dC1 ILE 69 HG23 -0.06 0.01 -0.24 -0.04 0.93 0.59 1n1dC1 ILE 69 HD13 -0.16 0.01 -0.14 -0.04 0.88 0.54 1n1dC1 PRO 70 HA 0.08 0.26 0.68 -0.51 4.44 4.96 1n1dC1 PRO 70 HB2 -0.16 -0.06 -0.04 -0.04 2.28 1.99 1n1dC1 PRO 70 HB3 -0.42 -0.01 0.04 -0.04 2.02 1.59 1n1dC1 PRO 70 HG2 -0.04 0.04 0.06 -0.04 2.03 2.05 1n1dC1 PRO 70 HG3 0.08 0.07 0.03 -0.04 2.03 2.16 1n1dC1 PRO 70 HD2 -0.01 0.08 0.19 -0.04 3.68 3.91 1n1dC1 PRO 70 HD3 0.03 0.18 0.25 -0.04 3.65 4.07 1n1dC1 GLU 71 H -0.03 0.72 0.01 -0.55 8.60 8.76 1n1dC1 GLU 71 HA -0.12 0.16 0.76 -0.75 4.29 4.34 1n1dC1 GLU 71 HB2 0.00 0.11 -0.39 -0.04 2.09 1.77 1n1dC1 GLU 71 HB3 0.01 -0.11 -0.28 -0.04 1.99 1.57 1n1dC1 GLU 71 HG2 -0.79 -0.07 -0.29 -0.04 2.34 1.15 1n1dC1 GLU 71 HG3 -0.09 0.05 -0.05 -0.04 2.34 2.22 1n1dC1 LYS 72 H -0.22 0.21 0.03 -0.55 8.42 7.88 1n1dC1 LYS 72 HA -0.14 0.03 0.86 -0.75 4.32 4.31 1n1dC1 LYS 72 HB2 -0.13 0.03 -0.02 -0.04 1.87 1.71 1n1dC1 LYS 72 HB3 -0.09 0.01 0.07 -0.04 1.79 1.73 1n1dC1 LYS 72 HG2 -0.15 -0.04 -0.10 -0.04 1.46 1.13 1n1dC1 LYS 72 HG3 -0.14 0.02 -0.20 -0.04 1.46 1.10 1n1dC1 LYS 72 HD2 -0.08 0.02 -0.03 -0.04 1.69 1.56 1n1dC1 LYS 72 HD3 -0.08 0.00 -0.02 -0.04 1.68 1.54 1n1dC1 LYS 72 HE2 -0.08 0.07 -0.04 -0.04 2.99 2.90 1n1dC1 LYS 72 HE3 -0.06 0.05 -0.02 -0.04 2.99 2.92 1n1dC1 ASN 73 H -0.53 0.15 0.06 -0.55 8.53 7.66 1n1dC1 ASN 73 HA -0.68 0.22 0.51 -0.75 4.76 4.05 1n1dC1 ASN 73 HB2 -0.01 -0.13 0.19 -0.04 2.88 2.90 1n1dC1 ASN 73 HB3 -0.07 0.20 -0.11 -0.04 2.79 2.76 1n1dC1 ASN 73 HD21 -0.04 0.05 -0.07 -0.04 7.03 6.92 1n1dC1 ASN 73 HD22 -0.04 0.11 -0.12 -0.04 7.74 7.65 1n1dC1 TRP 74 H 0.11 0.17 0.15 -0.55 7.97 7.85 1n1dC1 TRP 74 HA -0.06 0.19 0.62 -0.75 4.62 4.62 1n1dC1 TRP 74 HB2 0.07 -0.03 0.13 -0.04 3.23 3.36 1n1dC1 TRP 74 HB3 0.12 0.08 0.00 -0.04 3.23 3.38 1n1dC1 TRP 74 HD1 0.20 -0.01 0.05 -0.04 7.22 7.42 1n1dC1 TRP 74 HE1 0.20 0.08 -0.03 -0.04 10.20 10.41 1n1dC1 TRP 74 HE3 0.27 -0.01 -0.01 -0.04 7.59 7.80 1n1dC1 TRP 74 HZ2 0.16 0.08 -0.07 -0.04 7.44 7.56 1n1dC1 TRP 74 HZ3 0.28 -0.00 -0.05 -0.04 7.13 7.32 1n1dC1 TRP 74 HH2 0.47 0.01 -0.04 -0.04 7.19 7.59 1n1dC1 GLU 75 H 0.17 0.06 0.06 -0.55 8.60 8.35 1n1dC1 GLU 75 HA 0.07 0.13 0.35 -0.75 4.29 4.09 1n1dC1 GLU 75 HB2 0.07 0.04 0.12 -0.04 2.09 2.27 1n1dC1 GLU 75 HB3 0.03 -0.04 0.05 -0.04 1.99 1.99 1n1dC1 GLU 75 HG2 0.01 0.04 -0.03 -0.04 2.34 2.32 1n1dC1 GLU 75 HG3 0.01 -0.03 -0.19 -0.04 2.34 2.09 1n1dC1 GLN 76 H -0.02 0.04 -0.39 -0.55 8.47 7.55 1n1dC1 GLN 76 HA 0.01 0.03 0.24 -0.75 4.36 3.89 1n1dC1 GLN 76 HB2 0.02 0.05 0.01 -0.04 2.15 2.19 1n1dC1 GLN 76 HB3 -0.04 -0.05 0.02 -0.04 2.02 1.91 1n1dC1 GLN 76 HG2 -0.10 0.09 -0.14 -0.04 2.40 2.21 1n1dC1 GLN 76 HG3 0.07 0.08 -0.27 -0.04 2.39 2.23 1n1dC1 GLN 76 HE21 -0.03 0.44 0.18 -0.04 6.97 7.52 1n1dC1 GLN 76 HE22 0.11 0.01 -0.09 -0.04 7.69 7.68 1n1dC1 LYS 77 H -0.00 0.35 -0.38 -0.55 8.42 7.84 1n1dC1 LYS 77 HA 0.07 0.01 0.26 -0.75 4.32 3.91 1n1dC1 LYS 77 HB2 0.03 0.06 0.05 -0.04 1.87 1.98 1n1dC1 LYS 77 HB3 -0.15 0.03 -0.04 -0.04 1.79 1.58 1n1dC1 LYS 77 HG2 -0.79 -0.02 -0.01 -0.04 1.46 0.60 1n1dC1 LYS 77 HG3 -0.35 0.05 0.04 -0.04 1.46 1.16 1n1dC1 LYS 77 HD2 -0.20 0.03 -0.00 -0.04 1.69 1.47 1n1dC1 LYS 77 HD3 -0.80 0.01 -0.03 -0.04 1.68 0.81 1n1dC1 LYS 77 HE2 -1.94 -0.01 -0.05 -0.04 2.99 0.96 1n1dC1 LYS 77 HE3 -1.21 -0.01 -0.05 -0.04 2.99 1.67 1n1dC1 LYS 78 H 0.04 0.33 -0.30 -0.55 8.42 7.95 1n1dC1 LYS 78 HA 0.05 0.08 0.36 -0.75 4.32 4.05 1n1dC1 LYS 78 HB2 0.02 0.04 -0.01 -0.04 1.87 1.88 1n1dC1 LYS 78 HB3 0.02 0.03 0.10 -0.04 1.79 1.90 1n1dC1 LYS 78 HG2 0.02 0.51 0.13 -0.04 1.46 2.07 1n1dC1 LYS 78 HG3 0.02 -0.95 0.16 -0.04 1.46 0.64 1n1dC1 LYS 78 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 1n1dC1 LYS 78 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.56 1n1dC1 LYS 78 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1n1dC1 LYS 78 HE3 0.01 0.05 -0.04 -0.04 2.99 2.96 1n1dC1 GLN 79 H 0.03 0.12 -0.00 -0.55 8.47 8.07 1n1dC1 GLN 79 HA 0.02 0.06 0.41 -0.75 4.36 4.10 1n1dC1 GLN 79 HB2 0.01 -0.03 0.10 -0.04 2.15 2.20 1n1dC1 GLN 79 HB3 0.02 0.03 0.02 -0.04 2.02 2.05 1n1dC1 GLN 79 HG2 -0.00 0.00 0.00 -0.04 2.40 2.36 1n1dC1 GLN 79 HG3 -0.00 -0.00 -0.01 -0.04 2.39 2.33 1n1dC1 GLN 79 HE21 -0.01 0.06 0.01 -0.04 6.97 6.98 1n1dC1 GLN 79 HE22 -0.02 -0.01 0.05 -0.04 7.69 7.66 1n1dC1 ASP 80 H 0.08 0.55 -0.35 -0.55 8.40 8.13 1n1dC1 ASP 80 HA 0.15 0.00 0.36 -0.75 4.63 4.39 1n1dC1 ASP 80 HB2 0.18 0.09 0.00 -0.04 2.71 2.95 1n1dC1 ASP 80 HB3 0.21 0.01 -0.14 -0.04 2.70 2.73 1n1dC1 ILE 81 H 0.09 0.51 -0.14 -0.55 8.25 8.16 1n1dC1 ILE 81 HA 0.12 -0.01 0.28 -0.75 4.18 3.81 1n1dC1 ILE 81 HB 0.05 0.12 0.09 -0.04 1.89 2.10 1n1dC1 ILE 81 HG12 0.06 0.29 0.13 -0.04 1.49 1.93 1n1dC1 ILE 81 HG13 0.01 -0.04 -0.02 -0.04 1.21 1.12 1n1dC1 ILE 81 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.79 1n1dC1 ILE 81 HD13 0.15 -0.03 -0.12 -0.04 0.88 0.84 1n1dC1 ILE 82 H 0.04 0.19 -0.35 -0.55 8.25 7.58 1n1dC1 ILE 82 HA 0.02 0.12 0.49 -0.75 4.18 4.05 1n1dC1 ILE 82 HB 0.01 0.02 0.17 -0.04 1.89 2.05 1n1dC1 ILE 82 HG12 0.01 0.04 -0.00 -0.04 1.49 1.50 1n1dC1 ILE 82 HG13 0.02 0.09 0.03 -0.04 1.21 1.31 1n1dC1 ILE 82 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.74 1n1dC1 ILE 82 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.78 1n1dC1 ASP 83 H -0.01 0.60 0.08 -0.55 8.40 8.52 1n1dC1 ASP 83 HA -0.09 0.02 0.38 -0.75 4.63 4.19 1n1dC1 ASP 83 HB2 -0.18 0.02 0.09 -0.04 2.71 2.61 1n1dC1 ASP 83 HB3 -0.24 -0.04 0.04 -0.04 2.70 2.42 1n1dC1 HIS 84 H 0.04 0.48 -0.31 -0.55 8.41 8.08 1n1dC1 HIS 84 HA -0.00 0.15 0.69 -0.75 4.63 4.71 1n1dC1 HIS 84 HB2 0.03 0.12 -0.04 -0.04 3.26 3.33 1n1dC1 HIS 84 HB3 0.03 -0.03 0.02 -0.04 3.20 3.17 1n1dC1 HIS 84 HD2 0.01 0.01 -0.02 -0.04 6.97 6.92 1n1dC1 HIS 84 HE1 0.01 -0.01 -0.10 -0.04 7.75 7.60 1n1dC1 ASN 85 H 0.02 0.37 -0.50 -0.55 8.53 7.88 1n1dC1 ASN 85 HA 0.02 0.07 0.34 -0.75 4.76 4.43 1n1dC1 ASN 85 HB2 -0.01 0.06 -0.09 -0.04 2.88 2.81 1n1dC1 ASN 85 HB3 -0.00 -0.03 0.17 -0.04 2.79 2.89 1n1dC1 ASN 85 HD21 -0.03 -0.05 -0.04 -0.04 7.03 6.87 1n1dC1 ASN 85 HD22 -0.03 -0.01 -0.16 -0.04 7.74 7.50 1n1dC1 ILE 86 H 0.07 0.42 -0.08 -0.55 8.25 8.11 1n1dC1 ILE 86 HA 0.06 0.10 0.51 -0.75 4.18 4.10 1n1dC1 ILE 86 HB 0.09 -0.06 0.02 -0.04 1.89 1.90 1n1dC1 ILE 86 HG12 0.15 -0.00 -0.24 -0.04 1.49 1.36 1n1dC1 ILE 86 HG13 0.12 -0.12 -0.21 -0.04 1.21 0.96 1n1dC1 ILE 86 HG23 0.10 -0.03 -0.26 -0.04 0.93 0.70 1n1dC1 ILE 86 HD13 0.07 0.02 -0.33 -0.04 0.88 0.60 1n1dC1 ASP 87 H 0.05 0.53 0.42 -0.55 8.40 8.85 1n1dC1 ASP 87 HA 0.03 0.20 0.93 -0.75 4.63 5.04 1n1dC1 ASP 87 HB2 0.03 0.00 0.18 -0.04 2.71 2.88 1n1dC1 ASP 87 HB3 0.02 -0.06 0.14 -0.04 2.70 2.76 1n1dC1 VAL 88 H 0.05 0.41 0.32 -0.55 8.24 8.47 1n1dC1 VAL 88 HA 0.05 0.18 1.05 -0.75 4.13 4.66 1n1dC1 VAL 88 HB 0.01 -0.02 0.04 -0.04 2.12 2.11 1n1dC1 VAL 88 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 1n1dC1 VAL 88 HG23 0.02 0.02 -0.19 -0.04 0.95 0.76 1n1dC1 PHE 89 H 0.12 0.71 0.27 -0.55 8.34 8.89 1n1dC1 PHE 89 HA -0.02 0.17 0.96 -0.75 4.62 4.97 1n1dC1 PHE 89 HB2 -0.04 -0.00 -0.02 -0.04 3.15 3.04 1n1dC1 PHE 89 HB3 -0.09 0.10 0.17 -0.04 3.06 3.20 1n1dC1 PHE 89 HD2 -0.10 -0.03 -0.11 -0.04 7.28 7.00 1n1dC1 PHE 89 HE2 -0.28 -0.08 -0.14 -0.04 7.38 6.84 1n1dC1 PHE 89 HZ -0.94 -0.06 -0.10 -0.04 7.32 6.17 1n1dC1 VAL 90 H -0.57 0.67 0.39 -0.55 8.24 8.18 1n1dC1 VAL 90 HA -0.38 0.36 1.15 -0.75 4.13 4.50 1n1dC1 VAL 90 HB -0.12 -0.07 -0.05 -0.04 2.12 1.84 1n1dC1 VAL 90 HG13 -0.09 -0.01 -0.31 -0.04 0.97 0.52 1n1dC1 VAL 90 HG23 -0.14 0.02 -0.06 -0.04 0.95 0.72 1n1dC1 MET 91 H -0.17 0.49 0.35 -0.55 8.47 8.60 1n1dC1 MET 91 HA -0.03 0.10 0.69 -0.75 4.52 4.52 1n1dC1 MET 91 HB2 0.32 -0.00 -0.05 -0.04 2.15 2.38 1n1dC1 MET 91 HB3 0.29 -0.02 0.13 -0.04 2.03 2.38 1n1dC1 MET 91 HG2 -0.64 0.05 -0.46 -0.04 2.63 1.54 1n1dC1 MET 91 HG3 0.16 -0.02 -0.07 -0.04 2.56 2.59 1n1dC1 MET 91 HE3 -0.39 -0.03 0.10 -0.04 2.10 1.74 1n1dC1 GLY 92 H 0.24 0.11 0.19 -0.55 8.43 8.42 1n1dC1 GLY 92 HA2 0.17 0.31 0.60 -0.51 4.01 4.58 1n1dC1 GLY 92 HA3 0.22 -0.04 0.37 -0.51 4.01 4.05 1n1dC1 ASP 93 H 0.16 0.64 0.22 -0.55 8.40 8.88 1n1dC1 ASP 93 HA 0.22 0.06 0.24 -0.75 4.63 4.40 1n1dC1 ASP 93 HB2 0.05 0.03 0.12 -0.04 2.71 2.86 1n1dC1 ASP 93 HB3 0.14 0.12 -0.25 -0.04 2.70 2.67 1n1dC1 ASP 94 H 0.14 0.10 -0.55 -0.55 8.40 7.55 1n1dC1 ASP 94 HA -0.08 0.17 0.61 -0.75 4.63 4.57 1n1dC1 ASP 94 HB2 -0.20 0.06 0.14 -0.04 2.71 2.66 1n1dC1 ASP 94 HB3 -0.04 -0.02 0.07 -0.04 2.70 2.67 1n1dC1 TRP 95 H 0.28 0.30 -0.22 -0.55 7.97 7.79 1n1dC1 TRP 95 HA 0.01 0.23 0.80 -0.75 4.62 4.91 1n1dC1 TRP 95 HB2 0.32 0.17 0.04 -0.04 3.23 3.72 1n1dC1 TRP 95 HB3 0.39 -0.06 0.07 -0.04 3.23 3.59 1n1dC1 TRP 95 HD1 0.17 -0.07 0.00 -0.04 7.22 7.28 1n1dC1 TRP 95 HE1 0.13 -0.07 0.00 -0.04 10.20 10.22 1n1dC1 TRP 95 HE3 -0.12 -0.04 0.03 -0.04 7.59 7.42 1n1dC1 TRP 95 HZ2 0.22 -0.04 -0.01 -0.04 7.44 7.57 1n1dC1 TRP 95 HZ3 0.11 0.02 -0.01 -0.04 7.13 7.21 1n1dC1 TRP 95 HH2 0.49 0.02 -0.02 -0.04 7.19 7.64 1n1dC1 GLU 96 H -0.10 0.25 -0.36 -0.55 8.60 7.85 1n1dC1 GLU 96 HA -2.06 -0.03 0.29 -0.75 4.29 1.73 1n1dC1 GLU 96 HB2 -0.28 -0.00 0.14 -0.04 2.09 1.91 1n1dC1 GLU 96 HB3 -0.23 0.07 0.06 -0.04 1.99 1.86 1n1dC1 GLU 96 HG2 -0.28 0.02 -0.20 -0.04 2.34 1.85 1n1dC1 GLU 96 HG3 -0.58 -0.06 0.03 -0.04 2.34 1.69 1n1dC1 GLY 97 H -0.78 0.12 0.09 -0.55 8.43 7.32 1n1dC1 GLY 97 HA2 -0.04 0.00 0.39 -0.51 4.01 3.85 1n1dC1 GLY 97 HA3 -0.12 0.19 0.51 -0.51 4.01 4.09 1n1dC1 LYS 98 H -0.12 0.52 -0.67 -0.55 8.42 7.59 1n1dC1 LYS 98 HA -0.13 0.08 0.35 -0.75 4.32 3.86 1n1dC1 LYS 98 HB2 -0.23 0.20 0.08 -0.04 1.87 1.89 1n1dC1 LYS 98 HB3 -0.66 -0.06 0.01 -0.04 1.79 1.04 1n1dC1 LYS 98 HG2 0.14 -0.04 0.02 -0.04 1.46 1.54 1n1dC1 LYS 98 HG3 -0.09 -0.03 0.02 -0.04 1.46 1.32 1n1dC1 LYS 98 HD2 -0.11 -0.05 -0.10 -0.04 1.69 1.40 1n1dC1 LYS 98 HD3 -0.07 0.21 -0.42 -0.04 1.68 1.36 1n1dC1 LYS 98 HE2 -0.18 0.04 -0.11 -0.04 2.99 2.71 1n1dC1 LYS 98 HE3 -0.27 0.00 0.07 -0.04 2.99 2.76 1n1dC1 PHE 99 H 0.18 0.07 -0.35 -0.55 8.34 7.68 1n1dC1 PHE 99 HA -0.67 0.24 0.92 -0.75 4.62 4.35 1n1dC1 PHE 99 HB2 -0.03 0.03 -0.05 -0.04 3.15 3.06 1n1dC1 PHE 99 HB3 -0.83 -0.00 0.10 -0.04 3.06 2.29 1n1dC1 PHE 99 HD2 0.22 0.02 -0.08 -0.04 7.28 7.39 1n1dC1 PHE 99 HE2 -0.01 -0.02 -0.05 -0.04 7.38 7.26 1n1dC1 PHE 99 HZ -0.26 -0.02 -0.06 -0.04 7.32 6.94 1n1dC1 ASP 100 H 0.03 0.41 -0.21 -0.55 8.40 8.08 1n1dC1 ASP 100 HA 0.04 0.10 0.39 -0.75 4.63 4.41 1n1dC1 ASP 100 HB2 0.07 0.13 0.09 -0.04 2.71 2.95 1n1dC1 ASP 100 HB3 0.07 0.04 0.09 -0.04 2.70 2.86 1n1dC1 PHE 101 H -0.23 0.10 -0.53 -0.55 8.34 7.13 1n1dC1 PHE 101 HA 0.02 0.11 0.39 -0.75 4.62 4.38 1n1dC1 PHE 101 HB2 0.01 0.02 0.07 -0.04 3.15 3.20 1n1dC1 PHE 101 HB3 0.01 0.02 0.03 -0.04 3.06 3.09 1n1dC1 PHE 101 HD2 0.00 0.03 -0.25 -0.04 7.28 7.01 1n1dC1 PHE 101 HE2 0.04 0.06 -0.01 -0.04 7.38 7.44 1n1dC1 PHE 101 HZ 0.15 -0.02 -0.02 -0.04 7.32 7.39 1n1dC1 LEU 102 H -0.44 0.42 -0.44 -0.55 8.37 7.35 1n1dC1 LEU 102 HA 0.04 0.09 0.50 -0.75 4.35 4.23 1n1dC1 LEU 102 HB2 -0.40 0.13 -0.00 -0.04 1.64 1.32 1n1dC1 LEU 102 HB3 -0.22 0.00 0.07 -0.04 1.64 1.45 1n1dC1 LEU 102 HG -0.97 -0.06 -0.04 -0.04 1.64 0.53 1n1dC1 LEU 102 HD13 -1.20 0.00 -0.04 -0.04 0.93 -0.35 1n1dC1 LEU 102 HD23 0.03 -0.00 -0.13 -0.04 0.89 0.75 1n1dC1 LYS 103 H -0.00 0.36 -0.46 -0.55 8.42 7.76 1n1dC1 LYS 103 HA 0.01 0.35 0.47 -0.75 4.32 4.40 1n1dC1 LYS 103 HB2 0.04 0.05 0.10 -0.04 1.87 2.01 1n1dC1 LYS 103 HB3 0.03 -0.02 0.07 -0.04 1.79 1.83 1n1dC1 LYS 103 HG2 0.03 0.00 0.11 -0.04 1.46 1.56 1n1dC1 LYS 103 HG3 0.02 0.05 0.14 -0.04 1.46 1.63 1n1dC1 LYS 103 HD2 0.05 -0.00 0.06 -0.04 1.69 1.76 1n1dC1 LYS 103 HD3 0.04 -0.00 0.07 -0.04 1.68 1.75 1n1dC1 LYS 103 HE2 0.09 -0.08 0.09 -0.04 2.99 3.05 1n1dC1 LYS 103 HE3 0.07 -0.03 0.06 -0.04 2.99 3.05 1n1dC1 ASP 104 H 0.05 0.19 -0.34 -0.55 8.40 7.74 1n1dC1 ASP 104 HA 0.03 0.11 0.53 -0.75 4.63 4.54 1n1dC1 ASP 104 HB2 0.03 -0.01 0.10 -0.04 2.71 2.79 1n1dC1 ASP 104 HB3 0.04 -0.04 0.06 -0.04 2.70 2.73 1n1dC1 GLN 105 H 0.02 0.23 -0.44 -0.55 8.47 7.74 1n1dC1 GLN 105 HA 0.02 0.18 0.95 -0.75 4.36 4.76 1n1dC1 GLN 105 HB2 0.02 0.02 0.09 -0.04 2.15 2.24 1n1dC1 GLN 105 HB3 0.02 0.04 -0.09 -0.04 2.02 1.95 1n1dC1 GLN 105 HG2 0.02 0.04 -0.02 -0.04 2.40 2.40 1n1dC1 GLN 105 HG3 0.03 -0.08 -0.17 -0.04 2.39 2.13 1n1dC1 GLN 105 HE21 0.04 0.02 0.07 -0.04 6.97 7.07 1n1dC1 GLN 105 HE22 0.05 -0.04 -0.02 -0.04 7.69 7.63 1n1dC1 CYS 106 H 0.01 0.42 0.19 -0.55 8.50 8.57 1n1dC1 CYS 106 HA 0.03 0.17 0.70 -0.75 4.58 4.72 1n1dC1 CYS 106 HB2 0.05 0.17 -0.09 -0.04 2.97 3.05 1n1dC1 CYS 106 HB3 0.04 0.13 -0.30 -0.04 2.97 2.80 1n1dC1 GLU 107 H 0.04 0.54 0.30 -0.55 8.60 8.93 1n1dC1 GLU 107 HA 0.03 0.06 0.58 -0.75 4.29 4.20 1n1dC1 GLU 107 HB2 0.03 0.01 0.24 -0.04 2.09 2.33 1n1dC1 GLU 107 HB3 0.02 -0.04 -0.02 -0.04 1.99 1.92 1n1dC1 GLU 107 HG2 0.02 -0.03 0.06 -0.04 2.34 2.36 1n1dC1 GLU 107 HG3 0.02 0.08 0.13 -0.04 2.34 2.53 1n1dC1 VAL 108 H 0.03 0.19 0.17 -0.55 8.24 8.09 1n1dC1 VAL 108 HA 0.09 0.26 0.94 -0.75 4.13 4.68 1n1dC1 VAL 108 HB 0.04 -0.04 0.15 -0.04 2.12 2.24 1n1dC1 VAL 108 HG13 -0.04 -0.04 -0.24 -0.04 0.97 0.61 1n1dC1 VAL 108 HG23 -0.03 0.04 -0.24 -0.04 0.95 0.68 1n1dC1 VAL 109 H -0.11 0.77 0.33 -0.55 8.24 8.68 1n1dC1 VAL 109 HA -0.03 0.18 1.02 -0.75 4.13 4.55 1n1dC1 VAL 109 HB -0.07 0.00 -0.01 -0.04 2.12 2.00 1n1dC1 VAL 109 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.79 1n1dC1 VAL 109 HG23 -0.00 0.02 -0.21 -0.04 0.95 0.72 1n1dC1 TYR 110 H 0.13 0.26 0.12 -0.55 8.29 8.25 1n1dC1 TYR 110 HA 0.09 0.28 0.94 -0.75 4.56 5.12 1n1dC1 TYR 110 HB2 0.08 0.02 0.11 -0.04 3.06 3.23 1n1dC1 TYR 110 HB3 0.11 -0.08 -0.10 -0.04 2.98 2.87 1n1dC1 TYR 110 HD2 0.17 0.08 -0.23 -0.04 7.15 7.13 1n1dC1 TYR 110 HE2 0.28 0.09 -0.21 -0.04 6.85 6.97 1n1dC1 LEU 111 H 0.12 0.51 0.18 -0.55 8.37 8.64 1n1dC1 LEU 111 HA 0.08 0.23 0.77 -0.75 4.35 4.68 1n1dC1 LEU 111 HB2 0.07 -0.11 -0.03 -0.04 1.64 1.53 1n1dC1 LEU 111 HB3 0.06 0.10 -0.04 -0.04 1.64 1.72 1n1dC1 LEU 111 HG 0.02 -0.06 -0.19 -0.04 1.64 1.37 1n1dC1 LEU 111 HD13 0.00 0.01 -0.19 -0.04 0.93 0.71 1n1dC1 LEU 111 HD23 0.02 0.03 -0.11 -0.04 0.89 0.79 1n1dC1 PRO 112 HA 0.07 -0.08 0.49 -0.51 4.44 4.41 1n1dC1 PRO 112 HB2 0.05 0.03 0.13 -0.04 2.28 2.45 1n1dC1 PRO 112 HB3 0.04 0.04 0.11 -0.04 2.02 2.17 1n1dC1 PRO 112 HG2 0.04 0.06 0.11 -0.04 2.03 2.20 1n1dC1 PRO 112 HG3 0.05 0.05 0.11 -0.04 2.03 2.20 1n1dC1 PRO 112 HD2 0.05 0.11 0.21 -0.04 3.68 4.01 1n1dC1 PRO 112 HD3 0.07 0.24 0.29 -0.04 3.65 4.21 1n1dC1 ARG 113 H 0.07 0.01 0.22 -0.55 8.46 8.20 1n1dC1 ARG 113 HA 0.09 0.08 0.44 -0.75 4.34 4.20 1n1dC1 ARG 113 HB2 0.07 0.02 0.10 -0.04 1.90 2.04 1n1dC1 ARG 113 HB3 0.09 -0.14 0.12 -0.04 1.80 1.83 1n1dC1 ARG 113 HG2 0.04 -0.03 0.04 -0.04 1.67 1.68 1n1dC1 ARG 113 HG3 0.03 0.05 -0.28 -0.04 1.67 1.43 1n1dC1 ARG 113 HD2 0.02 -0.10 -0.02 -0.04 3.22 3.08 1n1dC1 ARG 113 HD3 0.00 0.06 -0.05 -0.04 3.22 3.19 1n1dC1 THR 114 H 0.06 0.06 0.13 -0.55 8.28 7.99 1n1dC1 THR 114 HA 0.06 0.19 0.66 -0.75 4.39 4.54 1n1dC1 THR 114 HB 0.03 -0.14 0.14 -0.04 4.32 4.31 1n1dC1 THR 114 HG23 0.11 0.01 -0.25 -0.04 1.22 1.05 1n1dC1 GLU 115 H 0.04 0.22 0.15 -0.55 8.60 8.47 1n1dC1 GLU 115 HA 0.01 0.04 0.59 -0.75 4.29 4.18 1n1dC1 GLU 115 HB2 0.03 0.03 0.11 -0.04 2.09 2.21 1n1dC1 GLU 115 HB3 0.02 0.01 0.03 -0.04 1.99 2.00 1n1dC1 GLU 115 HG2 0.02 0.08 0.03 -0.04 2.34 2.43 1n1dC1 GLU 115 HG3 0.02 0.03 0.02 -0.04 2.34 2.36 1n1dC1 GLY 116 H 0.00 0.11 0.20 -0.55 8.43 8.20 1n1dC1 GLY 116 HA2 0.03 0.03 0.32 -0.51 4.01 3.87 1n1dC1 GLY 116 HA3 0.07 0.22 0.82 -0.51 4.01 4.61 1n1dC1 ILE 117 H -0.06 0.26 0.11 -0.55 8.25 8.01 1n1dC1 ILE 117 HA -0.18 0.11 0.46 -0.75 4.18 3.82 1n1dC1 ILE 117 HB -0.21 0.24 -0.32 -0.04 1.89 1.56 1n1dC1 ILE 117 HG12 -1.96 -0.11 -0.03 -0.04 1.49 -0.66 1n1dC1 ILE 117 HG13 -1.16 -0.16 0.02 -0.04 1.21 -0.13 1n1dC1 ILE 117 HG23 -0.52 -0.03 -0.28 -0.04 0.93 0.05 1n1dC1 ILE 117 HD13 -0.40 0.05 0.05 -0.04 0.88 0.54 1n1dC1 SER 118 H -0.35 0.35 0.17 -0.55 8.46 8.08 1n1dC1 SER 118 HA 0.09 0.05 0.39 -0.75 4.49 4.27 1n1dC1 SER 118 HB2 -0.04 0.38 0.10 -0.04 3.95 4.35 1n1dC1 SER 118 HB3 -0.03 -0.10 -0.06 -0.04 3.93 3.69 1n1dC1 THR 119 H 0.13 0.19 0.16 -0.55 8.28 8.21 1n1dC1 THR 119 HA 0.08 0.14 0.38 -0.75 4.39 4.24 1n1dC1 THR 119 HB 0.05 0.07 0.09 -0.04 4.32 4.48 1n1dC1 THR 119 HG23 0.03 0.02 0.06 -0.04 1.22 1.29 1n1dC1 THR 120 H 0.01 0.04 -0.35 -0.55 8.28 7.44 1n1dC1 THR 120 HA 0.00 0.14 0.49 -0.75 4.39 4.27 1n1dC1 THR 120 HB -0.01 -0.04 -0.00 -0.04 4.32 4.23 1n1dC1 THR 120 HG23 -0.01 0.04 -0.11 -0.04 1.22 1.11 1n1dC1 LYS 121 H -0.03 0.14 -0.15 -0.55 8.42 7.82 1n1dC1 LYS 121 HA -0.02 0.11 0.31 -0.75 4.32 3.97 1n1dC1 LYS 121 HB2 -0.05 -0.05 0.03 -0.04 1.87 1.76 1n1dC1 LYS 121 HB3 -0.10 -0.03 0.08 -0.04 1.79 1.69 1n1dC1 LYS 121 HG2 -0.01 0.02 0.03 -0.04 1.46 1.46 1n1dC1 LYS 121 HG3 -0.01 0.03 0.05 -0.04 1.46 1.49 1n1dC1 LYS 121 HD2 -0.03 -0.09 -0.16 -0.04 1.69 1.38 1n1dC1 LYS 121 HD3 -0.05 -0.05 0.05 -0.04 1.68 1.60 1n1dC1 LYS 121 HE2 0.07 0.17 0.04 -0.04 2.99 3.24 1n1dC1 LYS 121 HE3 0.07 -0.02 0.03 -0.04 2.99 3.02 1n1dC1 ILE 122 H -0.02 0.14 -0.76 -0.55 8.25 7.06 1n1dC1 ILE 122 HA -0.01 0.11 0.62 -0.75 4.18 4.14 1n1dC1 ILE 122 HB -0.01 0.13 0.12 -0.04 1.89 2.09 1n1dC1 ILE 122 HG12 -0.02 0.06 -0.01 -0.04 1.49 1.48 1n1dC1 ILE 122 HG13 0.01 0.01 -0.03 -0.04 1.21 1.16 1n1dC1 ILE 122 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1n1dC1 ILE 122 HD13 -0.14 -0.02 -0.13 -0.04 0.88 0.56 1n1dC1 LYS 123 H -0.01 0.25 0.01 -0.55 8.42 8.12 1n1dC1 LYS 123 HA -0.02 0.03 0.47 -0.75 4.32 4.05 1n1dC1 LYS 123 HB2 -0.01 0.05 0.27 -0.04 1.87 2.14 1n1dC1 LYS 123 HB3 -0.01 0.02 0.22 -0.04 1.79 1.98 1n1dC1 LYS 123 HG2 -0.02 -0.03 0.07 -0.04 1.46 1.44 1n1dC1 LYS 123 HG3 -0.01 0.10 0.17 -0.04 1.46 1.68 1n1dC1 LYS 123 HD2 0.00 0.05 0.06 -0.04 1.69 1.77 1n1dC1 LYS 123 HD3 0.01 -0.11 0.03 -0.04 1.68 1.56 1n1dC1 LYS 123 HE2 0.01 -0.01 -0.36 -0.04 2.99 2.59 1n1dC1 LYS 123 HE3 0.00 0.08 0.08 -0.04 2.99 3.11 1n1dC1 GLU 124 H -0.01 0.51 -0.54 -0.55 8.60 8.01 1n1dC1 GLU 124 HA -0.01 0.16 0.69 -0.75 4.29 4.37 1n1dC1 GLU 124 HB2 -0.00 0.01 -0.05 -0.04 2.09 2.01 1n1dC1 GLU 124 HB3 -0.00 -0.01 -0.04 -0.04 1.99 1.89 1n1dC1 GLU 124 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.33 1n1dC1 GLU 124 HG3 -0.01 0.19 -0.60 -0.04 2.34 1.88 1n1dC1 GLU 125 H 0.00 0.23 0.10 -0.55 8.60 8.39 1n1dC1 GLU 125 HA 0.00 0.10 0.41 -0.75 4.29 4.05 1n1dC1 GLU 125 HB2 0.02 0.02 0.15 -0.04 2.09 2.23 1n1dC1 GLU 125 HB3 0.02 -0.01 0.20 -0.04 1.99 2.15 1n1dC1 GLU 125 HG2 0.02 -0.02 0.08 -0.04 2.34 2.38 1n1dC1 GLU 125 HG3 0.01 0.01 0.07 -0.04 2.34 2.40 1n1dC1 ILE 126 H -0.01 -0.01 -0.94 -0.55 8.25 6.75 1n1dC1 ILE 126 HA -0.01 0.24 0.77 -0.75 4.18 4.43 1n1dC1 ILE 126 HB -0.03 -0.00 0.02 -0.04 1.89 1.84 1n1dC1 ILE 126 HG12 -0.00 0.02 -0.16 -0.04 1.49 1.30 1n1dC1 ILE 126 HG13 -0.01 0.04 -0.03 -0.04 1.21 1.17 1n1dC1 ILE 126 HG23 -0.03 -0.00 0.02 -0.04 0.93 0.88 1n1dC1 ILE 126 HD13 -0.03 -0.04 -0.03 -0.04 0.88 0.74