============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 6 1.040 -21.920 26.838 39.134 -99.200 -91.000 TRP6 6 1.020 -20.613 27.043 41.091 -99.200 -91.000 TRP 42 1.040 -13.037 5.684 7.362 -99.200 -91.000 TRP6 42 1.020 -11.117 4.576 8.170 -99.200 -91.000 PHE 53 1.000 -1.116 4.900 21.891 -99.200 -91.000 TYR 59 0.840 -16.236 9.322 8.860 -99.200 -91.000 HIS 69 0.900 -27.420 28.082 17.383 -99.200 -91.000 PHE 95 1.000 -21.270 26.922 22.447 -99.200 -91.000 PHE 99 1.000 -11.653 35.959 32.269 -99.200 -91.000 TRP 105 1.040 -12.444 32.466 16.504 -99.200 -91.000 TRP6 105 1.020 -13.443 31.544 14.575 -99.200 -91.000 TRP 141 1.040 1.455 14.321 48.014 -99.200 -91.000 TRP6 141 1.020 1.668 12.194 47.024 -99.200 -91.000 PHE 152 1.000 -6.132 3.019 32.708 -99.200 -91.000 TYR 158 0.840 0.548 18.268 45.854 -99.200 -91.000 HIS 168 0.900 -10.338 37.563 37.974 -99.200 -91.000 PHE 194 1.000 -12.357 31.645 33.674 -99.200 -91.000 PHE 198 1.000 -25.447 28.194 22.007 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n3iA1 PRO 1 HA 0.15 0.01 0.13 -0.51 4.44 4.22 3n3iA1 PRO 1 HB2 0.57 -0.09 0.15 -0.04 2.28 2.86 3n3iA1 PRO 1 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 3n3iA1 PRO 1 HG2 0.09 -0.12 -0.00 -0.04 2.03 1.95 3n3iA1 PRO 1 HG3 0.05 0.05 0.05 -0.04 2.03 2.13 3n3iA1 PRO 1 HD2 0.04 -0.01 0.01 -0.04 3.68 3.68 3n3iA1 PRO 1 HD3 0.03 0.01 0.04 -0.04 3.65 3.69 3n3iA1 GLN 2 H 0.09 0.11 0.13 -0.55 8.47 8.25 3n3iA1 GLN 2 HA 0.07 0.40 0.86 -0.75 4.36 4.94 3n3iA1 GLN 2 HB2 0.06 -0.02 0.07 -0.04 2.15 2.21 3n3iA1 GLN 2 HB3 0.07 -0.05 0.08 -0.04 2.02 2.07 3n3iA1 GLN 2 HG2 0.08 -0.06 -0.19 -0.04 2.40 2.19 3n3iA1 GLN 2 HG3 0.07 0.07 0.02 -0.04 2.39 2.51 3n3iA1 GLN 2 HE21 0.04 0.01 -0.07 -0.04 6.97 6.91 3n3iA1 GLN 2 HE22 0.05 0.01 -0.09 -0.04 7.69 7.62 3n3iA1 VAL 3 H 0.08 0.45 0.34 -0.55 8.24 8.57 3n3iA1 VAL 3 HA 0.11 0.12 0.92 -0.75 4.13 4.52 3n3iA1 VAL 3 HB 0.09 -0.08 0.10 -0.04 2.12 2.18 3n3iA1 VAL 3 HG13 0.07 0.03 -0.05 -0.04 0.97 0.98 3n3iA1 VAL 3 HG23 0.16 0.03 -0.31 -0.04 0.95 0.79 3n3iA1 THR 4 H 0.13 0.13 0.16 -0.55 8.28 8.15 3n3iA1 THR 4 HA 0.07 0.27 0.99 -0.75 4.39 4.97 3n3iA1 THR 4 HB 0.31 -0.10 0.17 -0.04 4.32 4.66 3n3iA1 THR 4 HG23 0.22 0.03 -0.03 -0.04 1.22 1.40 3n3iA1 LEU 5 H -0.19 0.19 0.18 -0.55 8.37 8.01 3n3iA1 LEU 5 HA -0.03 0.31 0.58 -0.75 4.35 4.45 3n3iA1 LEU 5 HB2 -0.27 -0.00 0.02 -0.04 1.64 1.35 3n3iA1 LEU 5 HB3 -0.13 -0.02 0.12 -0.04 1.64 1.56 3n3iA1 LEU 5 HG -0.05 0.04 -0.03 -0.04 1.64 1.56 3n3iA1 LEU 5 HD13 -0.06 -0.02 -0.17 -0.04 0.93 0.64 3n3iA1 LEU 5 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.70 3n3iA1 TRP 6 H 0.10 -0.00 -0.18 -0.55 7.97 7.34 3n3iA1 TRP 6 HA 0.02 0.06 0.37 -0.75 4.62 4.32 3n3iA1 TRP 6 HB2 0.02 -0.03 0.04 -0.04 3.23 3.22 3n3iA1 TRP 6 HB3 0.01 0.01 0.03 -0.04 3.23 3.25 3n3iA1 TRP 6 HD1 0.02 -0.04 0.04 -0.04 7.22 7.20 3n3iA1 TRP 6 HE1 0.02 0.04 0.04 -0.04 10.20 10.26 3n3iA1 TRP 6 HE3 0.02 -0.00 0.04 -0.04 7.59 7.61 3n3iA1 TRP 6 HZ2 0.01 0.05 0.03 -0.04 7.44 7.49 3n3iA1 TRP 6 HZ3 0.02 -0.01 -0.00 -0.04 7.13 7.09 3n3iA1 TRP 6 HH2 0.01 0.02 -0.03 -0.04 7.19 7.15 3n3iA1 GLN 7 H 0.20 0.09 -0.21 -0.55 8.47 8.00 3n3iA1 GLN 7 HA 0.09 0.14 0.78 -0.75 4.36 4.62 3n3iA1 GLN 7 HB2 0.09 0.02 -0.02 -0.04 2.15 2.20 3n3iA1 GLN 7 HB3 0.06 0.01 0.07 -0.04 2.02 2.13 3n3iA1 GLN 7 HG2 0.14 -0.08 -0.30 -0.04 2.40 2.13 3n3iA1 GLN 7 HG3 0.08 -0.01 -0.04 -0.04 2.39 2.39 3n3iA1 GLN 7 HE21 0.04 -0.01 -0.00 -0.04 6.97 6.95 3n3iA1 GLN 7 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.66 3n3iA1 ARG 8 H 0.03 0.05 0.07 -0.55 8.46 8.06 3n3iA1 ARG 8 HA -0.01 0.16 0.46 -0.75 4.34 4.20 3n3iA1 ARG 8 HB2 0.01 -0.06 0.08 -0.04 1.90 1.89 3n3iA1 ARG 8 HB3 -0.01 0.03 -0.10 -0.04 1.80 1.69 3n3iA1 ARG 8 HG2 -0.01 0.05 -0.02 -0.04 1.67 1.65 3n3iA1 ARG 8 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 3n3iA1 ARG 8 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 3n3iA1 ARG 8 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.14 3n3iA1 PRO 9 HA 0.01 0.12 0.54 -0.51 4.44 4.60 3n3iA1 PRO 9 HB2 -0.08 -0.11 0.22 -0.04 2.28 2.27 3n3iA1 PRO 9 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 3n3iA1 PRO 9 HG2 -0.07 0.12 0.14 -0.04 2.03 2.18 3n3iA1 PRO 9 HG3 -0.05 0.03 0.13 -0.04 2.03 2.10 3n3iA1 PRO 9 HD2 -0.04 0.02 0.12 -0.04 3.68 3.73 3n3iA1 PRO 9 HD3 -0.03 0.16 0.28 -0.04 3.65 4.02 3n3iA1 LEU 10 H 0.01 0.34 0.23 -0.55 8.37 8.40 3n3iA1 LEU 10 HA -0.02 0.37 0.97 -0.75 4.35 4.92 3n3iA1 LEU 10 HB2 0.02 -0.02 0.04 -0.04 1.64 1.63 3n3iA1 LEU 10 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.56 3n3iA1 LEU 10 HG 0.00 0.06 -0.24 -0.04 1.64 1.43 3n3iA1 LEU 10 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 3n3iA1 LEU 10 HD23 -0.01 -0.01 -0.28 -0.04 0.89 0.54 3n3iA1 VAL 11 H -0.00 0.48 0.34 -0.55 8.24 8.52 3n3iA1 VAL 11 HA 0.06 0.20 0.88 -0.75 4.13 4.52 3n3iA1 VAL 11 HB 0.11 -0.04 0.01 -0.04 2.12 2.15 3n3iA1 VAL 11 HG13 0.08 0.02 -0.31 -0.04 0.97 0.72 3n3iA1 VAL 11 HG23 -0.01 0.00 -0.27 -0.04 0.95 0.64 3n3iA1 THR 12 H 0.07 0.16 0.19 -0.55 8.28 8.15 3n3iA1 THR 12 HA 0.02 0.28 1.03 -0.75 4.39 4.97 3n3iA1 THR 12 HB 0.04 -0.05 0.15 -0.04 4.32 4.43 3n3iA1 THR 12 HG23 0.02 0.01 -0.15 -0.04 1.22 1.05 3n3iA1 ILE 13 H 0.01 0.84 0.40 -0.55 8.25 8.95 3n3iA1 ILE 13 HA 0.04 0.31 1.12 -0.75 4.18 4.90 3n3iA1 ILE 13 HB 0.01 -0.01 -0.22 -0.04 1.89 1.62 3n3iA1 ILE 13 HG12 -0.00 0.10 -0.10 -0.04 1.49 1.45 3n3iA1 ILE 13 HG13 -0.00 -0.13 0.12 -0.04 1.21 1.15 3n3iA1 ILE 13 HG23 0.02 -0.02 -0.34 -0.04 0.93 0.55 3n3iA1 ILE 13 HD13 -0.02 -0.01 -0.28 -0.04 0.88 0.54 3n3iA1 LYS 14 H 0.02 0.65 0.29 -0.55 8.42 8.83 3n3iA1 LYS 14 HA 0.00 0.39 1.12 -0.75 4.32 5.07 3n3iA1 LYS 14 HB2 0.01 -0.01 0.04 -0.04 1.87 1.87 3n3iA1 LYS 14 HB3 0.01 -0.09 0.19 -0.04 1.79 1.87 3n3iA1 LYS 14 HG2 0.00 -0.07 -0.26 -0.04 1.46 1.10 3n3iA1 LYS 14 HG3 0.00 0.08 -0.18 -0.04 1.46 1.32 3n3iA1 LYS 14 HD2 0.00 0.00 -0.07 -0.04 1.69 1.59 3n3iA1 LYS 14 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.52 3n3iA1 LYS 14 HE2 0.00 -0.11 -0.11 -0.04 2.99 2.73 3n3iA1 LYS 14 HE3 0.00 0.11 -0.14 -0.04 2.99 2.92 3n3iA1 ILE 15 H -0.01 0.55 0.13 -0.55 8.25 8.37 3n3iA1 ILE 15 HA -0.01 0.23 0.89 -0.75 4.18 4.53 3n3iA1 ILE 15 HB -0.02 -0.04 -0.17 -0.04 1.89 1.62 3n3iA1 ILE 15 HG12 -0.05 0.02 -0.14 -0.04 1.49 1.28 3n3iA1 ILE 15 HG13 -0.03 0.16 0.05 -0.04 1.21 1.35 3n3iA1 ILE 15 HG23 -0.04 0.01 -0.17 -0.04 0.93 0.69 3n3iA1 ILE 15 HD13 -0.07 -0.01 -0.15 -0.04 0.88 0.60 3n3iA1 GLY 16 H -0.02 0.24 0.16 -0.55 8.43 8.27 3n3iA1 GLY 16 HA2 -0.02 0.04 0.38 -0.51 4.01 3.91 3n3iA1 GLY 16 HA3 -0.04 0.14 0.37 -0.51 4.01 3.97 3n3iA1 GLY 17 H -0.00 0.05 -0.30 -0.55 8.43 7.63 3n3iA1 GLY 17 HA2 0.00 -0.03 0.25 -0.51 4.01 3.73 3n3iA1 GLY 17 HA3 -0.00 0.10 0.50 -0.51 4.01 4.10 3n3iA1 GLN 18 H -0.01 0.45 -0.47 -0.55 8.47 7.89 3n3iA1 GLN 18 HA -0.01 0.17 0.87 -0.75 4.36 4.64 3n3iA1 GLN 18 HB2 -0.02 0.02 -0.06 -0.04 2.15 2.06 3n3iA1 GLN 18 HB3 -0.01 -0.06 0.12 -0.04 2.02 2.02 3n3iA1 GLN 18 HG2 -0.01 -0.03 -0.07 -0.04 2.40 2.25 3n3iA1 GLN 18 HG3 -0.01 0.18 -0.20 -0.04 2.39 2.31 3n3iA1 GLN 18 HE21 -0.03 -0.15 0.02 -0.04 6.97 6.78 3n3iA1 GLN 18 HE22 -0.02 0.01 0.00 -0.04 7.69 7.64 3n3iA1 LEU 19 H -0.01 0.18 0.18 -0.55 8.37 8.18 3n3iA1 LEU 19 HA -0.00 0.32 1.14 -0.75 4.35 5.05 3n3iA1 LEU 19 HB2 -0.00 -0.03 0.09 -0.04 1.64 1.66 3n3iA1 LEU 19 HB3 0.00 0.01 -0.01 -0.04 1.64 1.61 3n3iA1 LEU 19 HG -0.00 -0.02 -0.08 -0.04 1.64 1.50 3n3iA1 LEU 19 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 3n3iA1 LEU 19 HD23 0.00 0.03 -0.23 -0.04 0.89 0.65 3n3iA1 LYS 20 H -0.00 0.69 0.38 -0.55 8.42 8.94 3n3iA1 LYS 20 HA -0.01 0.16 0.87 -0.75 4.32 4.59 3n3iA1 LYS 20 HB2 -0.02 -0.05 -0.05 -0.04 1.87 1.72 3n3iA1 LYS 20 HB3 -0.02 0.10 0.00 -0.04 1.79 1.83 3n3iA1 LYS 20 HG2 -0.02 0.08 -0.04 -0.04 1.46 1.44 3n3iA1 LYS 20 HG3 -0.02 -0.03 -0.39 -0.04 1.46 0.98 3n3iA1 LYS 20 HD2 -0.04 -0.04 -0.12 -0.04 1.69 1.46 3n3iA1 LYS 20 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.56 3n3iA1 LYS 20 HE2 -0.05 -0.00 -0.17 -0.04 2.99 2.73 3n3iA1 LYS 20 HE3 -0.05 0.02 -0.18 -0.04 2.99 2.74 3n3iA1 GLU 21 H -0.01 0.15 0.18 -0.55 8.60 8.38 3n3iA1 GLU 21 HA 0.00 0.34 1.13 -0.75 4.29 5.01 3n3iA1 GLU 21 HB2 -0.00 -0.04 0.14 -0.04 2.09 2.15 3n3iA1 GLU 21 HB3 -0.00 0.04 -0.03 -0.04 1.99 1.96 3n3iA1 GLU 21 HG2 0.01 0.05 -0.06 -0.04 2.34 2.30 3n3iA1 GLU 21 HG3 0.01 -0.04 -0.05 -0.04 2.34 2.22 3n3iA1 ALA 22 H -0.01 0.54 0.29 -0.55 8.40 8.68 3n3iA1 ALA 22 HA -0.03 0.21 0.76 -0.75 4.34 4.52 3n3iA1 ALA 22 HB3 -0.04 -0.02 -0.29 -0.04 1.41 1.03 3n3iA1 LEU 23 H -0.05 0.62 0.20 -0.55 8.37 8.60 3n3iA1 LEU 23 HA -0.05 0.29 0.84 -0.75 4.35 4.66 3n3iA1 LEU 23 HB2 -0.04 -0.01 -0.01 -0.04 1.64 1.54 3n3iA1 LEU 23 HB3 -0.05 0.02 0.16 -0.04 1.64 1.72 3n3iA1 LEU 23 HG -0.08 0.06 -0.43 -0.04 1.64 1.16 3n3iA1 LEU 23 HD13 -0.04 0.03 -0.09 -0.04 0.93 0.79 3n3iA1 LEU 23 HD23 -0.05 -0.05 -0.05 -0.04 0.89 0.70 3n3iA1 LEU 24 H -0.11 0.81 0.25 -0.55 8.37 8.77 3n3iA1 LEU 24 HA -0.21 0.10 0.76 -0.75 4.35 4.24 3n3iA1 LEU 24 HB2 -0.23 0.02 0.14 -0.04 1.64 1.52 3n3iA1 LEU 24 HB3 -0.46 -0.02 -0.05 -0.04 1.64 1.07 3n3iA1 LEU 24 HG -0.18 0.07 -0.12 -0.04 1.64 1.38 3n3iA1 LEU 24 HD13 -0.34 0.00 -0.15 -0.04 0.93 0.40 3n3iA1 LEU 24 HD23 -0.45 -0.02 -0.18 -0.04 0.89 0.21 3n3iA1 ASP 25 H -0.15 0.83 0.17 -0.55 8.40 8.69 3n3iA1 ASP 25 HA -0.11 0.03 0.64 -0.75 4.63 4.44 3n3iA1 ASP 25 HB2 -0.09 0.10 -0.20 -0.04 2.71 2.49 3n3iA1 ASP 25 HB3 -0.09 0.04 0.05 -0.04 2.70 2.66 3n3iA1 THR 26 H -0.12 0.19 0.09 -0.55 8.28 7.89 3n3iA1 THR 26 HA -0.12 0.14 0.44 -0.75 4.39 4.10 3n3iA1 THR 26 HB -0.09 0.12 0.15 -0.04 4.32 4.46 3n3iA1 THR 26 HG23 -0.10 0.02 -0.06 -0.04 1.22 1.04 3n3iA1 GLY 27 H -0.09 -0.18 -0.58 -0.55 8.43 7.03 3n3iA1 GLY 27 HA2 -0.07 0.25 0.54 -0.51 4.01 4.22 3n3iA1 GLY 27 HA3 -0.07 -0.10 0.17 -0.51 4.01 3.50 3n3iA1 ALA 28 H -0.08 0.49 -0.22 -0.55 8.40 8.05 3n3iA1 ALA 28 HA -0.04 0.15 0.92 -0.75 4.34 4.60 3n3iA1 ALA 28 HB3 -0.06 0.03 0.03 -0.04 1.41 1.37 3n3iA1 ASP 29 H -0.03 0.20 0.15 -0.55 8.40 8.17 3n3iA1 ASP 29 HA -0.04 0.15 0.60 -0.75 4.63 4.59 3n3iA1 ASP 29 HB2 -0.01 -0.01 0.05 -0.04 2.71 2.69 3n3iA1 ASP 29 HB3 -0.01 0.03 0.03 -0.04 2.70 2.71 3n3iA1 ASP 30 H -0.03 0.11 -0.01 -0.55 8.40 7.93 3n3iA1 ASP 30 HA -0.02 0.17 0.79 -0.75 4.63 4.82 3n3iA1 ASP 30 HB2 -0.01 0.00 -0.08 -0.04 2.71 2.58 3n3iA1 ASP 30 HB3 -0.00 0.11 -0.04 -0.04 2.70 2.72 3n3iA1 THR 31 H -0.02 0.28 0.17 -0.55 8.28 8.16 3n3iA1 THR 31 HA -0.05 0.15 0.84 -0.75 4.39 4.59 3n3iA1 THR 31 HB -0.02 0.08 0.26 -0.04 4.32 4.60 3n3iA1 THR 31 HG23 -0.04 0.03 0.01 -0.04 1.22 1.18 3n3iA1 VAL 32 H -0.04 0.31 0.24 -0.55 8.24 8.21 3n3iA1 VAL 32 HA -0.03 0.30 1.09 -0.75 4.13 4.74 3n3iA1 VAL 32 HB -0.03 -0.03 -0.03 -0.04 2.12 1.99 3n3iA1 VAL 32 HG13 -0.03 0.02 -0.33 -0.04 0.97 0.58 3n3iA1 VAL 32 HG23 -0.02 -0.04 -0.37 -0.04 0.95 0.48 3n3iA1 LEU 33 H -0.05 0.66 0.42 -0.55 8.37 8.85 3n3iA1 LEU 33 HA -0.05 0.04 1.05 -0.75 4.35 4.63 3n3iA1 LEU 33 HB2 -0.08 0.08 0.04 -0.04 1.64 1.64 3n3iA1 LEU 33 HB3 -0.06 -0.03 0.04 -0.04 1.64 1.56 3n3iA1 LEU 33 HG -0.05 -0.00 -0.20 -0.04 1.64 1.34 3n3iA1 LEU 33 HD13 -0.06 -0.00 -0.16 -0.04 0.93 0.66 3n3iA1 LEU 33 HD23 -0.04 0.02 -0.30 -0.04 0.89 0.53 3n3iA1 GLU 34 H -0.04 0.03 0.11 -0.55 8.60 8.16 3n3iA1 GLU 34 HA -0.04 0.08 0.53 -0.75 4.29 4.10 3n3iA1 GLU 34 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.10 3n3iA1 GLU 34 HB3 -0.03 0.05 0.09 -0.04 1.99 2.06 3n3iA1 GLU 34 HG2 -0.04 -0.10 -0.03 -0.04 2.34 2.13 3n3iA1 GLU 34 HG3 -0.04 0.04 -0.55 -0.04 2.34 1.75 3n3iA1 GLU 35 H -0.04 0.08 0.10 -0.55 8.60 8.19 3n3iA1 GLU 35 HA -0.08 0.06 0.39 -0.75 4.29 3.91 3n3iA1 GLU 35 HB2 -0.05 -0.03 0.07 -0.04 2.09 2.05 3n3iA1 GLU 35 HB3 -0.04 -0.02 0.15 -0.04 1.99 2.04 3n3iA1 GLU 35 HG2 -0.04 -0.03 -0.04 -0.04 2.34 2.19 3n3iA1 GLU 35 HG3 -0.06 0.05 -0.15 -0.04 2.34 2.14 3n3iA1 MET 36 H -0.09 0.23 0.22 -0.55 8.47 8.28 3n3iA1 MET 36 HA -0.05 0.18 0.85 -0.75 4.52 4.74 3n3iA1 MET 36 HB2 -0.06 -0.03 -0.03 -0.04 2.15 1.99 3n3iA1 MET 36 HB3 -0.05 0.01 -0.24 -0.04 2.03 1.70 3n3iA1 MET 36 HG2 -0.09 0.21 -0.13 -0.04 2.63 2.58 3n3iA1 MET 36 HG3 -0.13 -0.04 -0.15 -0.04 2.56 2.20 3n3iA1 MET 36 HE3 -0.09 -0.02 -0.38 -0.04 2.10 1.57 3n3iA1 SER 37 H -0.04 0.15 0.07 -0.55 8.46 8.09 3n3iA1 SER 37 HA -0.03 0.11 0.59 -0.75 4.49 4.41 3n3iA1 SER 37 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.95 3n3iA1 SER 37 HB3 -0.02 0.00 0.19 -0.04 3.93 4.07 3n3iA1 LEU 38 H -0.07 0.30 0.20 -0.55 8.37 8.25 3n3iA1 LEU 38 HA -0.07 0.19 0.95 -0.75 4.35 4.67 3n3iA1 LEU 38 HB2 -0.53 0.00 0.03 -0.04 1.64 1.10 3n3iA1 LEU 38 HB3 -0.48 0.10 -0.08 -0.04 1.64 1.13 3n3iA1 LEU 38 HG -0.22 -0.04 -0.34 -0.04 1.64 1.00 3n3iA1 LEU 38 HD13 -0.50 -0.01 -0.14 -0.04 0.93 0.24 3n3iA1 LEU 38 HD23 -0.12 0.01 -0.02 -0.04 0.89 0.72 3n3iA1 PRO 39 HA 0.16 0.15 0.64 -0.51 4.44 4.88 3n3iA1 PRO 39 HB2 0.08 0.01 -0.02 -0.04 2.28 2.31 3n3iA1 PRO 39 HB3 0.07 0.01 0.08 -0.04 2.02 2.14 3n3iA1 PRO 39 HG2 0.04 0.01 0.06 -0.04 2.03 2.10 3n3iA1 PRO 39 HG3 0.04 0.07 0.02 -0.04 2.03 2.12 3n3iA1 PRO 39 HD2 0.04 0.06 0.21 -0.04 3.68 3.96 3n3iA1 PRO 39 HD3 0.00 0.21 0.29 -0.04 3.65 4.11 3n3iA1 GLY 40 H 0.14 0.07 0.16 -0.55 8.43 8.25 3n3iA1 GLY 40 HA2 0.09 -0.03 0.37 -0.51 4.01 3.92 3n3iA1 GLY 40 HA3 0.17 0.23 0.86 -0.51 4.01 4.76 3n3iA1 ARG 41 H -0.00 0.12 0.19 -0.55 8.46 8.22 3n3iA1 ARG 41 HA -0.11 0.19 0.97 -0.75 4.34 4.63 3n3iA1 ARG 41 HB2 -0.10 -0.05 0.06 -0.04 1.90 1.78 3n3iA1 ARG 41 HB3 -0.12 -0.00 0.08 -0.04 1.80 1.72 3n3iA1 ARG 41 HG2 -0.41 0.12 0.12 -0.04 1.67 1.45 3n3iA1 ARG 41 HG3 -0.33 -0.01 0.11 -0.04 1.67 1.40 3n3iA1 ARG 41 HD2 -0.15 -0.04 0.03 -0.04 3.22 3.02 3n3iA1 ARG 41 HD3 -0.16 -0.00 0.01 -0.04 3.22 3.02 3n3iA1 TRP 42 H -0.77 0.11 0.16 -0.55 7.97 6.92 3n3iA1 TRP 42 HA -0.36 0.34 1.11 -0.75 4.62 4.95 3n3iA1 TRP 42 HB2 -0.30 -0.21 0.07 -0.04 3.23 2.75 3n3iA1 TRP 42 HB3 -1.27 0.05 -0.31 -0.04 3.23 1.67 3n3iA1 TRP 42 HD1 -0.27 0.14 -0.12 -0.04 7.22 6.93 3n3iA1 TRP 42 HE1 -0.00 0.02 0.00 -0.04 10.20 10.18 3n3iA1 TRP 42 HE3 -0.06 -0.07 -0.51 -0.04 7.59 6.91 3n3iA1 TRP 42 HZ2 0.00 -0.00 -0.02 -0.04 7.44 7.38 3n3iA1 TRP 42 HZ3 -0.02 -0.01 -0.10 -0.04 7.13 6.96 3n3iA1 TRP 42 HH2 -0.01 -0.00 -0.04 -0.04 7.19 7.10 3n3iA1 LYS 43 H 0.29 0.30 0.40 -0.55 8.42 8.85 3n3iA1 LYS 43 HA 0.01 0.23 0.92 -0.75 4.32 4.72 3n3iA1 LYS 43 HB2 0.09 -0.10 0.16 -0.04 1.87 1.98 3n3iA1 LYS 43 HB3 0.05 0.03 0.05 -0.04 1.79 1.88 3n3iA1 LYS 43 HG2 0.01 0.01 -0.32 -0.04 1.46 1.11 3n3iA1 LYS 43 HG3 0.02 -0.03 -0.07 -0.04 1.46 1.35 3n3iA1 LYS 43 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 3n3iA1 LYS 43 HD3 -0.07 0.17 -0.01 -0.04 1.68 1.72 3n3iA1 LYS 43 HE2 -0.04 0.02 -0.12 -0.04 2.99 2.80 3n3iA1 LYS 43 HE3 -0.02 -0.04 -0.06 -0.04 2.99 2.84 3n3iA1 PRO 44 HA 0.37 0.19 0.52 -0.51 4.44 5.02 3n3iA1 PRO 44 HB2 0.11 -0.00 0.23 -0.04 2.28 2.57 3n3iA1 PRO 44 HB3 0.26 0.04 0.15 -0.04 2.02 2.43 3n3iA1 PRO 44 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 3n3iA1 PRO 44 HG3 0.18 0.04 0.03 -0.04 2.03 2.24 3n3iA1 PRO 44 HD2 0.02 0.10 0.18 -0.04 3.68 3.94 3n3iA1 PRO 44 HD3 -0.08 0.20 0.22 -0.04 3.65 3.95 3n3iA1 LYS 45 H 0.13 0.37 0.04 -0.55 8.42 8.41 3n3iA1 LYS 45 HA 0.04 0.03 0.37 -0.75 4.32 4.01 3n3iA1 LYS 45 HB2 0.05 -0.04 0.03 -0.04 1.87 1.87 3n3iA1 LYS 45 HB3 0.06 -0.01 0.00 -0.04 1.79 1.80 3n3iA1 LYS 45 HG2 0.02 0.06 -0.23 -0.04 1.46 1.27 3n3iA1 LYS 45 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 3n3iA1 LYS 45 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 3n3iA1 LYS 45 HD3 0.03 -0.03 -0.13 -0.04 1.68 1.51 3n3iA1 LYS 45 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.87 3n3iA1 LYS 45 HE3 0.01 0.05 -0.08 -0.04 2.99 2.94 3n3iA1 MET 46 H 0.01 0.16 0.20 -0.55 8.47 8.29 3n3iA1 MET 46 HA 0.01 0.11 1.09 -0.75 4.52 4.97 3n3iA1 MET 46 HB2 -0.04 -0.03 0.04 -0.04 2.15 2.08 3n3iA1 MET 46 HB3 -0.04 0.03 0.02 -0.04 2.03 2.00 3n3iA1 MET 46 HG2 -0.02 0.06 -0.09 -0.04 2.63 2.54 3n3iA1 MET 46 HG3 -0.01 -0.06 -0.05 -0.04 2.56 2.40 3n3iA1 MET 46 HE3 -0.12 0.00 -0.02 -0.04 2.10 1.91 3n3iA1 ILE 47 H 0.02 0.53 0.27 -0.55 8.25 8.52 3n3iA1 ILE 47 HA 0.01 0.15 0.89 -0.75 4.18 4.48 3n3iA1 ILE 47 HB 0.01 0.07 -0.05 -0.04 1.89 1.88 3n3iA1 ILE 47 HG12 0.01 0.00 -0.08 -0.04 1.49 1.38 3n3iA1 ILE 47 HG13 0.01 -0.04 -0.35 -0.04 1.21 0.79 3n3iA1 ILE 47 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 3n3iA1 ILE 47 HD13 0.00 -0.01 -0.20 -0.04 0.88 0.64 3n3iA1 VAL 48 H 0.01 0.20 0.20 -0.55 8.24 8.11 3n3iA1 VAL 48 HA 0.06 0.18 1.01 -0.75 4.13 4.63 3n3iA1 VAL 48 HB 0.02 -0.03 0.03 -0.04 2.12 2.10 3n3iA1 VAL 48 HG13 0.06 0.02 -0.01 -0.04 0.97 1.00 3n3iA1 VAL 48 HG23 0.04 0.01 -0.29 -0.04 0.95 0.68 3n3iA1 GLY 49 H 0.01 0.79 0.39 -0.55 8.43 9.08 3n3iA1 GLY 49 HA2 -0.01 0.08 0.51 -0.51 4.01 4.07 3n3iA1 GLY 49 HA3 -0.02 0.01 0.30 -0.51 4.01 3.79 3n3iA1 ILE 50 H -0.03 0.14 0.14 -0.55 8.25 7.95 3n3iA1 ILE 50 HA -0.03 0.12 0.28 -0.75 4.18 3.80 3n3iA1 ILE 50 HB -0.02 0.03 -0.04 -0.04 1.89 1.83 3n3iA1 ILE 50 HG12 -0.02 0.07 -0.07 -0.04 1.49 1.42 3n3iA1 ILE 50 HG13 -0.03 -0.18 0.04 -0.04 1.21 1.00 3n3iA1 ILE 50 HG23 -0.02 0.02 0.01 -0.04 0.93 0.90 3n3iA1 ILE 50 HD13 -0.01 0.06 -0.57 -0.04 0.88 0.32 3n3iA1 GLY 51 H -0.04 0.20 -0.03 -0.55 8.43 8.01 3n3iA1 GLY 51 HA2 -0.07 0.11 -0.17 -0.51 4.01 3.38 3n3iA1 GLY 51 HA3 -0.13 0.14 -0.19 -0.51 4.01 3.32 3n3iA1 GLY 52 H -0.08 0.36 -0.51 -0.55 8.43 7.65 3n3iA1 GLY 52 HA2 -0.10 -0.03 0.23 -0.51 4.01 3.60 3n3iA1 GLY 52 HA3 -0.31 0.38 0.89 -0.51 4.01 4.46 3n3iA1 PHE 53 H -0.73 0.34 0.29 -0.55 8.34 7.69 3n3iA1 PHE 53 HA -0.04 0.13 1.06 -0.75 4.62 5.02 3n3iA1 PHE 53 HB2 -0.02 0.07 0.08 -0.04 3.15 3.23 3n3iA1 PHE 53 HB3 -0.03 -0.03 -0.07 -0.04 3.06 2.89 3n3iA1 PHE 53 HD2 -0.03 -0.01 -0.25 -0.04 7.28 6.95 3n3iA1 PHE 53 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.30 3n3iA1 PHE 53 HZ -0.02 -0.01 0.01 -0.04 7.32 7.27 3n3iA1 ILE 54 H 0.17 0.69 0.28 -0.55 8.25 8.84 3n3iA1 ILE 54 HA 0.18 0.07 0.48 -0.75 4.18 4.15 3n3iA1 ILE 54 HB 0.01 0.07 0.00 -0.04 1.89 1.94 3n3iA1 ILE 54 HG12 -0.01 0.00 -0.33 -0.04 1.49 1.11 3n3iA1 ILE 54 HG13 0.03 -0.02 -0.10 -0.04 1.21 1.08 3n3iA1 ILE 54 HG23 -0.04 0.01 -0.17 -0.04 0.93 0.68 3n3iA1 ILE 54 HD13 -0.00 -0.01 -0.37 -0.04 0.88 0.45 3n3iA1 LYS 55 H 0.08 0.14 0.16 -0.55 8.42 8.25 3n3iA1 LYS 55 HA 0.02 0.08 0.97 -0.75 4.32 4.63 3n3iA1 LYS 55 HB2 0.02 -0.04 0.09 -0.04 1.87 1.90 3n3iA1 LYS 55 HB3 0.02 -0.03 0.12 -0.04 1.79 1.86 3n3iA1 LYS 55 HG2 0.00 0.03 -0.20 -0.04 1.46 1.25 3n3iA1 LYS 55 HG3 0.02 0.16 0.02 -0.04 1.46 1.63 3n3iA1 LYS 55 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.60 3n3iA1 LYS 55 HD3 0.07 0.01 -0.03 -0.04 1.68 1.69 3n3iA1 LYS 55 HE2 0.01 0.05 -0.01 -0.04 2.99 2.99 3n3iA1 LYS 55 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 3n3iA1 VAL 56 H 0.00 0.66 0.34 -0.55 8.24 8.69 3n3iA1 VAL 56 HA -0.08 0.23 0.77 -0.75 4.13 4.29 3n3iA1 VAL 56 HB -0.04 -0.10 -0.30 -0.04 2.12 1.65 3n3iA1 VAL 56 HG13 -0.02 -0.01 -0.55 -0.04 0.97 0.34 3n3iA1 VAL 56 HG23 0.01 -0.03 -0.31 -0.04 0.95 0.58 3n3iA1 ARG 57 H -0.15 0.61 0.33 -0.55 8.46 8.70 3n3iA1 ARG 57 HA -0.05 0.22 1.00 -0.75 4.34 4.75 3n3iA1 ARG 57 HB2 -0.51 -0.00 -0.01 -0.04 1.90 1.34 3n3iA1 ARG 57 HB3 -1.92 -0.02 0.02 -0.04 1.80 -0.16 3n3iA1 ARG 57 HG2 -0.32 0.34 0.30 -0.04 1.67 1.96 3n3iA1 ARG 57 HG3 -0.70 -0.01 0.04 -0.04 1.67 0.96 3n3iA1 ARG 57 HD2 -0.97 -0.01 -0.11 -0.04 3.22 2.08 3n3iA1 ARG 57 HD3 -0.33 -0.06 -0.14 -0.04 3.22 2.65 3n3iA1 GLN 58 H 0.21 0.65 0.46 -0.55 8.47 9.25 3n3iA1 GLN 58 HA 0.16 0.15 0.72 -0.75 4.36 4.64 3n3iA1 GLN 58 HB2 0.09 -0.02 0.06 -0.04 2.15 2.23 3n3iA1 GLN 58 HB3 0.12 -0.06 0.28 -0.04 2.02 2.31 3n3iA1 GLN 58 HG2 0.09 0.01 -0.41 -0.04 2.40 2.05 3n3iA1 GLN 58 HG3 0.08 0.05 -0.06 -0.04 2.39 2.42 3n3iA1 GLN 58 HE21 0.04 -0.01 -0.06 -0.04 6.97 6.90 3n3iA1 GLN 58 HE22 0.05 0.01 -0.14 -0.04 7.69 7.57 3n3iA1 TYR 59 H 0.30 0.72 0.45 -0.55 8.29 9.21 3n3iA1 TYR 59 HA 0.12 0.21 0.97 -0.75 4.56 5.11 3n3iA1 TYR 59 HB2 0.03 0.03 0.13 -0.04 3.06 3.21 3n3iA1 TYR 59 HB3 0.06 0.01 0.04 -0.04 2.98 3.04 3n3iA1 TYR 59 HD2 0.04 0.07 -0.19 -0.04 7.15 7.03 3n3iA1 TYR 59 HE2 -0.09 0.05 -0.37 -0.04 6.85 6.40 3n3iA1 ASP 60 H 0.13 0.29 0.21 -0.55 8.40 8.48 3n3iA1 ASP 60 HA 0.09 0.11 0.91 -0.75 4.63 4.99 3n3iA1 ASP 60 HB2 0.05 0.05 0.05 -0.04 2.71 2.81 3n3iA1 ASP 60 HB3 0.05 -0.01 0.00 -0.04 2.70 2.70 3n3iA1 GLN 61 H 0.06 0.08 -0.04 -0.55 8.47 8.02 3n3iA1 GLN 61 HA 0.05 -0.01 0.25 -0.75 4.36 3.89 3n3iA1 GLN 61 HB2 0.05 -0.06 -0.20 -0.04 2.15 1.89 3n3iA1 GLN 61 HB3 0.05 0.16 -0.02 -0.04 2.02 2.17 3n3iA1 GLN 61 HG2 0.04 0.00 0.01 -0.04 2.40 2.41 3n3iA1 GLN 61 HG3 0.04 0.00 0.12 -0.04 2.39 2.51 3n3iA1 GLN 61 HE21 0.04 0.02 -0.02 -0.04 6.97 6.96 3n3iA1 GLN 61 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.68 3n3iA1 ILE 62 H 0.08 0.11 -0.48 -0.55 8.25 7.41 3n3iA1 ILE 62 HA 0.06 0.10 0.67 -0.75 4.18 4.25 3n3iA1 ILE 62 HB 0.03 -0.02 -0.01 -0.04 1.89 1.85 3n3iA1 ILE 62 HG12 0.14 -0.06 -0.28 -0.04 1.49 1.25 3n3iA1 ILE 62 HG13 0.09 -0.04 -0.04 -0.04 1.21 1.17 3n3iA1 ILE 62 HG23 -0.01 0.05 -0.03 -0.04 0.93 0.90 3n3iA1 ILE 62 HD13 0.19 0.01 -0.01 -0.04 0.88 1.02 3n3iA1 LEU 63 H 0.03 0.11 0.22 -0.55 8.37 8.18 3n3iA1 LEU 63 HA 0.03 0.21 0.82 -0.75 4.35 4.66 3n3iA1 LEU 63 HB2 0.03 0.03 0.08 -0.04 1.64 1.74 3n3iA1 LEU 63 HB3 0.02 -0.07 0.18 -0.04 1.64 1.74 3n3iA1 LEU 63 HG 0.02 -0.00 -0.34 -0.04 1.64 1.28 3n3iA1 LEU 63 HD13 0.03 0.03 -0.03 -0.04 0.93 0.92 3n3iA1 LEU 63 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 3n3iA1 ILE 64 H 0.03 0.82 0.42 -0.55 8.25 8.98 3n3iA1 ILE 64 HA 0.01 0.26 0.91 -0.75 4.18 4.61 3n3iA1 ILE 64 HB 0.01 -0.00 -0.26 -0.04 1.89 1.60 3n3iA1 ILE 64 HG12 0.02 -0.05 -0.32 -0.04 1.49 1.09 3n3iA1 ILE 64 HG13 0.00 0.05 -0.17 -0.04 1.21 1.05 3n3iA1 ILE 64 HG23 0.03 0.02 -0.14 -0.04 0.93 0.79 3n3iA1 ILE 64 HD13 -0.01 -0.02 -0.22 -0.04 0.88 0.60 3n3iA1 GLU 65 H 0.03 0.54 0.19 -0.55 8.60 8.81 3n3iA1 GLU 65 HA 0.06 0.33 0.97 -0.75 4.29 4.90 3n3iA1 GLU 65 HB2 0.03 0.03 -0.05 -0.04 2.09 2.05 3n3iA1 GLU 65 HB3 0.03 -0.07 0.21 -0.04 1.99 2.11 3n3iA1 GLU 65 HG2 0.03 -0.15 -0.20 -0.04 2.34 1.98 3n3iA1 GLU 65 HG3 0.03 0.04 -0.31 -0.04 2.34 2.06 3n3iA1 ILE 66 H 0.12 0.62 0.15 -0.55 8.25 8.59 3n3iA1 ILE 66 HA 0.09 0.15 0.76 -0.75 4.18 4.43 3n3iA1 ILE 66 HB 0.19 0.11 0.05 -0.04 1.89 2.20 3n3iA1 ILE 66 HG12 0.04 -0.04 -0.25 -0.04 1.49 1.20 3n3iA1 ILE 66 HG13 0.07 -0.00 -0.25 -0.04 1.21 0.98 3n3iA1 ILE 66 HG23 0.12 0.00 -0.25 -0.04 0.93 0.76 3n3iA1 ILE 66 HD13 0.02 0.01 -0.19 -0.04 0.88 0.67 3n3iA1 CYS 67 H 0.12 0.64 0.29 -0.55 8.50 8.99 3n3iA1 CYS 67 HA 0.12 -0.01 0.34 -0.75 4.58 4.28 3n3iA1 CYS 67 HB2 0.32 -0.08 -0.07 -0.04 2.97 3.10 3n3iA1 CYS 67 HB3 0.43 0.17 -0.04 -0.04 2.97 3.48 3n3iA1 GLY 68 H 0.07 0.02 -0.59 -0.55 8.43 7.39 3n3iA1 GLY 68 HA2 -0.02 -0.07 0.15 -0.51 4.01 3.57 3n3iA1 GLY 68 HA3 -0.07 0.08 0.44 -0.51 4.01 3.94 3n3iA1 HIS 69 H 0.16 0.15 -0.21 -0.55 8.41 7.97 3n3iA1 HIS 69 HA 0.02 0.08 0.54 -0.75 4.63 4.51 3n3iA1 HIS 69 HB2 0.15 0.05 0.11 -0.04 3.26 3.53 3n3iA1 HIS 69 HB3 0.09 0.04 0.04 -0.04 3.20 3.32 3n3iA1 HIS 69 HD2 -0.10 0.07 -0.36 -0.04 6.97 6.54 3n3iA1 HIS 69 HE1 -0.15 -0.06 0.04 -0.04 7.75 7.54 3n3iA1 LYS 70 H 0.06 0.13 0.09 -0.55 8.42 8.15 3n3iA1 LYS 70 HA 0.07 0.15 0.68 -0.75 4.32 4.46 3n3iA1 LYS 70 HB2 0.04 -0.00 0.11 -0.04 1.87 1.97 3n3iA1 LYS 70 HB3 0.04 0.01 -0.03 -0.04 1.79 1.78 3n3iA1 LYS 70 HG2 0.03 0.02 -0.08 -0.04 1.46 1.39 3n3iA1 LYS 70 HG3 0.02 -0.07 -0.11 -0.04 1.46 1.27 3n3iA1 LYS 70 HD2 0.02 0.01 -0.04 -0.04 1.69 1.63 3n3iA1 LYS 70 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 3n3iA1 LYS 70 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 3n3iA1 LYS 70 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 3n3iA1 ALA 71 H 0.06 0.56 0.43 -0.55 8.40 8.90 3n3iA1 ALA 71 HA 0.06 0.10 0.54 -0.75 4.34 4.29 3n3iA1 ALA 71 HB3 0.06 0.02 -0.02 -0.04 1.41 1.43 3n3iA1 ILE 72 H 0.05 0.25 0.17 -0.55 8.25 8.17 3n3iA1 ILE 72 HA 0.04 0.40 1.01 -0.75 4.18 4.88 3n3iA1 ILE 72 HB 0.04 -0.02 0.05 -0.04 1.89 1.92 3n3iA1 ILE 72 HG12 0.04 0.05 -0.22 -0.04 1.49 1.31 3n3iA1 ILE 72 HG13 0.04 -0.06 -0.27 -0.04 1.21 0.87 3n3iA1 ILE 72 HG23 0.04 0.01 -0.28 -0.04 0.93 0.66 3n3iA1 ILE 72 HD13 0.03 0.02 -0.07 -0.04 0.88 0.82 3n3iA1 GLY 73 H 0.04 0.55 0.21 -0.55 8.43 8.68 3n3iA1 GLY 73 HA2 0.04 0.03 0.50 -0.51 4.01 4.07 3n3iA1 GLY 73 HA3 0.03 0.11 0.26 -0.51 4.01 3.91 3n3iA1 THR 74 H 0.04 0.16 0.15 -0.55 8.28 8.08 3n3iA1 THR 74 HA 0.07 0.23 0.76 -0.75 4.39 4.70 3n3iA1 THR 74 HB 0.04 -0.07 0.23 -0.04 4.32 4.47 3n3iA1 THR 74 HG23 0.06 0.04 -0.14 -0.04 1.22 1.15 3n3iA1 VAL 75 H 0.07 0.18 0.26 -0.55 8.24 8.21 3n3iA1 VAL 75 HA 0.01 0.15 0.91 -0.75 4.13 4.44 3n3iA1 VAL 75 HB -0.02 -0.03 0.04 -0.04 2.12 2.07 3n3iA1 VAL 75 HG13 -0.07 0.00 -0.17 -0.04 0.97 0.70 3n3iA1 VAL 75 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.74 3n3iA1 LEU 76 H -0.01 0.51 0.34 -0.55 8.37 8.66 3n3iA1 LEU 76 HA 0.08 0.27 1.00 -0.75 4.35 4.94 3n3iA1 LEU 76 HB2 0.00 0.09 0.04 -0.04 1.64 1.73 3n3iA1 LEU 76 HB3 0.01 -0.03 -0.14 -0.04 1.64 1.44 3n3iA1 LEU 76 HG 0.06 0.03 -0.40 -0.04 1.64 1.29 3n3iA1 LEU 76 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.75 3n3iA1 LEU 76 HD23 0.05 -0.00 -0.25 -0.04 0.89 0.65 3n3iA1 VAL 77 H -0.01 0.41 0.24 -0.55 8.24 8.33 3n3iA1 VAL 77 HA -0.07 0.26 1.19 -0.75 4.13 4.75 3n3iA1 VAL 77 HB -0.13 -0.03 0.15 -0.04 2.12 2.07 3n3iA1 VAL 77 HG13 -0.13 0.08 -0.03 -0.04 0.97 0.85 3n3iA1 VAL 77 HG23 -0.22 0.01 -0.28 -0.04 0.95 0.42 3n3iA1 GLY 78 H -0.06 0.63 0.21 -0.55 8.43 8.65 3n3iA1 GLY 78 HA2 -0.08 0.05 0.47 -0.51 4.01 3.93 3n3iA1 GLY 78 HA3 -0.05 0.16 0.37 -0.51 4.01 3.98 3n3iA1 PRO 79 HA -0.04 -0.01 0.44 -0.51 4.44 4.33 3n3iA1 PRO 79 HB2 -0.03 0.05 0.08 -0.04 2.28 2.34 3n3iA1 PRO 79 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.04 3n3iA1 PRO 79 HG2 -0.03 0.06 0.17 -0.04 2.03 2.19 3n3iA1 PRO 79 HG3 -0.02 0.01 0.14 -0.04 2.03 2.12 3n3iA1 PRO 79 HD2 -0.03 0.20 0.14 -0.04 3.68 3.96 3n3iA1 PRO 79 HD3 -0.04 0.11 0.25 -0.04 3.65 3.93 3n3iA1 THR 80 H -0.03 0.22 0.20 -0.55 8.28 8.12 3n3iA1 THR 80 HA -0.03 0.27 0.81 -0.75 4.39 4.68 3n3iA1 THR 80 HB -0.03 0.01 -0.01 -0.04 4.32 4.25 3n3iA1 THR 80 HG23 -0.03 -0.01 -0.45 -0.04 1.22 0.69 3n3iA1 PRO 81 HA -0.02 0.05 0.47 -0.51 4.44 4.43 3n3iA1 PRO 81 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.20 3n3iA1 PRO 81 HB3 -0.01 0.00 0.09 -0.04 2.02 2.06 3n3iA1 PRO 81 HG2 -0.02 0.02 0.01 -0.04 2.03 1.99 3n3iA1 PRO 81 HG3 -0.02 0.10 0.05 -0.04 2.03 2.12 3n3iA1 PRO 81 HD2 -0.03 0.13 0.22 -0.04 3.68 3.95 3n3iA1 PRO 81 HD3 -0.03 0.16 0.05 -0.04 3.65 3.79 3n3iA1 VAL 82 H -0.03 0.11 -0.55 -0.55 8.24 7.22 3n3iA1 VAL 82 HA -0.02 0.16 0.86 -0.75 4.13 4.37 3n3iA1 VAL 82 HB -0.03 -0.04 -0.13 -0.04 2.12 1.89 3n3iA1 VAL 82 HG13 -0.03 0.08 0.00 -0.04 0.97 0.99 3n3iA1 VAL 82 HG23 -0.02 0.02 -0.29 -0.04 0.95 0.61 3n3iA1 ASN 83 H -0.03 0.17 0.16 -0.55 8.53 8.29 3n3iA1 ASN 83 HA -0.04 0.15 0.90 -0.75 4.76 5.02 3n3iA1 ASN 83 HB2 -0.03 0.19 0.37 -0.04 2.88 3.37 3n3iA1 ASN 83 HB3 -0.03 -0.04 0.01 -0.04 2.79 2.69 3n3iA1 ASN 83 HD21 -0.02 -0.06 0.06 -0.04 7.03 6.97 3n3iA1 ASN 83 HD22 -0.02 0.58 0.18 -0.04 7.74 8.43 3n3iA1 ILE 84 H -0.04 0.75 0.32 -0.55 8.25 8.72 3n3iA1 ILE 84 HA -0.06 0.17 1.02 -0.75 4.18 4.55 3n3iA1 ILE 84 HB -0.05 -0.09 0.18 -0.04 1.89 1.89 3n3iA1 ILE 84 HG12 -0.04 0.21 -0.34 -0.04 1.49 1.28 3n3iA1 ILE 84 HG13 -0.04 -0.06 -0.12 -0.04 1.21 0.95 3n3iA1 ILE 84 HG23 -0.06 -0.03 -0.24 -0.04 0.93 0.56 3n3iA1 ILE 84 HD13 -0.05 0.07 -0.14 -0.04 0.88 0.73 3n3iA1 ILE 85 H -0.09 0.90 0.24 -0.55 8.25 8.75 3n3iA1 ILE 85 HA -0.07 0.03 0.87 -0.75 4.18 4.25 3n3iA1 ILE 85 HB -0.17 -0.03 0.11 -0.04 1.89 1.76 3n3iA1 ILE 85 HG12 -0.08 0.02 -0.28 -0.04 1.49 1.11 3n3iA1 ILE 85 HG13 -0.09 0.01 -0.24 -0.04 1.21 0.85 3n3iA1 ILE 85 HG23 -0.11 0.03 -0.17 -0.04 0.93 0.64 3n3iA1 ILE 85 HD13 -0.04 0.01 -0.28 -0.04 0.88 0.52 3n3iA1 GLY 86 H -0.07 0.02 -0.14 -0.55 8.43 7.69 3n3iA1 GLY 86 HA2 -0.09 0.26 0.45 -0.51 4.01 4.12 3n3iA1 GLY 86 HA3 -0.07 0.04 -0.35 -0.51 4.01 3.13 3n3iA1 ARG 87 H -0.07 0.40 0.09 -0.55 8.46 8.33 3n3iA1 ARG 87 HA -0.14 0.00 0.23 -0.75 4.34 3.67 3n3iA1 ARG 87 HB2 -0.07 -0.02 0.20 -0.04 1.90 1.98 3n3iA1 ARG 87 HB3 -0.10 0.13 0.02 -0.04 1.80 1.80 3n3iA1 ARG 87 HG2 -0.13 -0.13 0.05 -0.04 1.67 1.42 3n3iA1 ARG 87 HG3 -0.09 0.05 0.02 -0.04 1.67 1.61 3n3iA1 ARG 87 HD2 -0.07 0.40 0.02 -0.04 3.22 3.52 3n3iA1 ARG 87 HD3 -0.06 0.04 0.08 -0.04 3.22 3.23 3n3iA1 ASN 88 H -0.06 0.35 -0.06 -0.55 8.53 8.22 3n3iA1 ASN 88 HA -0.05 0.10 0.45 -0.75 4.76 4.50 3n3iA1 ASN 88 HB2 -0.00 -0.02 0.11 -0.04 2.88 2.93 3n3iA1 ASN 88 HB3 -0.01 0.13 0.20 -0.04 2.79 3.06 3n3iA1 ASN 88 HD21 -0.00 0.21 0.01 -0.04 7.03 7.21 3n3iA1 ASN 88 HD22 0.01 -0.12 0.06 -0.04 7.74 7.65 3n3iA1 LEU 89 H -0.07 0.13 -0.40 -0.55 8.37 7.47 3n3iA1 LEU 89 HA -0.04 0.18 0.67 -0.75 4.35 4.41 3n3iA1 LEU 89 HB2 -0.06 0.02 -0.09 -0.04 1.64 1.47 3n3iA1 LEU 89 HB3 -0.01 0.03 -0.12 -0.04 1.64 1.50 3n3iA1 LEU 89 HG -0.02 -0.06 -0.16 -0.04 1.64 1.35 3n3iA1 LEU 89 HD13 -0.01 0.01 -0.20 -0.04 0.93 0.69 3n3iA1 LEU 89 HD23 0.01 0.00 -0.39 -0.04 0.89 0.47 3n3iA1 LEU 90 H -0.13 0.35 -0.11 -0.55 8.37 7.92 3n3iA1 LEU 90 HA -0.06 0.04 0.34 -0.75 4.35 3.91 3n3iA1 LEU 90 HB2 -0.19 0.03 0.02 -0.04 1.64 1.46 3n3iA1 LEU 90 HB3 -0.16 0.01 -0.11 -0.04 1.64 1.34 3n3iA1 LEU 90 HG -0.22 0.25 -0.21 -0.04 1.64 1.42 3n3iA1 LEU 90 HD13 -0.28 -0.03 -0.29 -0.04 0.93 0.30 3n3iA1 LEU 90 HD23 -0.67 -0.02 -0.14 -0.04 0.89 0.03 3n3iA1 THR 91 H -0.30 0.55 -0.18 -0.55 8.28 7.81 3n3iA1 THR 91 HA -0.70 0.02 0.32 -0.75 4.39 3.28 3n3iA1 THR 91 HB -2.60 -0.06 -0.04 -0.04 4.32 1.58 3n3iA1 THR 91 HG23 -0.61 0.01 -0.20 -0.04 1.22 0.38 3n3iA1 GLN 92 H -0.20 0.17 -0.38 -0.55 8.47 7.51 3n3iA1 GLN 92 HA 0.03 0.00 0.29 -0.75 4.36 3.93 3n3iA1 GLN 92 HB2 -0.01 0.08 0.20 -0.04 2.15 2.38 3n3iA1 GLN 92 HB3 0.05 -0.02 0.03 -0.04 2.02 2.04 3n3iA1 GLN 92 HG2 0.10 -0.04 0.09 -0.04 2.40 2.50 3n3iA1 GLN 92 HG3 -0.00 0.15 0.16 -0.04 2.39 2.66 3n3iA1 GLN 92 HE21 0.05 0.29 0.17 -0.04 6.97 7.43 3n3iA1 GLN 92 HE22 0.03 0.07 0.09 -0.04 7.69 7.84 3n3iA1 ILE 93 H 0.03 0.49 -0.03 -0.55 8.25 8.19 3n3iA1 ILE 93 HA 0.09 0.08 0.46 -0.75 4.18 4.05 3n3iA1 ILE 93 HB 0.16 -0.00 0.09 -0.04 1.89 2.09 3n3iA1 ILE 93 HG12 0.10 0.34 0.10 -0.04 1.49 1.99 3n3iA1 ILE 93 HG13 0.45 -0.01 -0.15 -0.04 1.21 1.47 3n3iA1 ILE 93 HG23 0.14 -0.02 -0.11 -0.04 0.93 0.89 3n3iA1 ILE 93 HD13 0.16 -0.05 -0.17 -0.04 0.88 0.78 3n3iA1 GLY 94 H -0.02 0.34 -0.64 -0.55 8.43 7.56 3n3iA1 GLY 94 HA2 0.01 0.06 0.21 -0.51 4.01 3.78 3n3iA1 GLY 94 HA3 -0.03 0.12 0.27 -0.51 4.01 3.85 3n3iA1 PHE 95 H 0.07 0.47 0.02 -0.55 8.34 8.35 3n3iA1 PHE 95 HA -0.20 0.45 0.43 -0.75 4.62 4.54 3n3iA1 PHE 95 HB2 -0.21 -0.07 0.02 -0.04 3.15 2.84 3n3iA1 PHE 95 HB3 -0.19 -0.09 -0.12 -0.04 3.06 2.62 3n3iA1 PHE 95 HD2 -0.26 -0.05 -0.07 -0.04 7.28 6.85 3n3iA1 PHE 95 HE2 -0.37 -0.02 -0.19 -0.04 7.38 6.76 3n3iA1 PHE 95 HZ -0.72 -0.03 -0.18 -0.04 7.32 6.35 3n3iA1 THR 96 H -0.04 0.22 0.26 -0.55 8.28 8.17 3n3iA1 THR 96 HA 0.04 0.18 0.93 -0.75 4.39 4.79 3n3iA1 THR 96 HB 0.05 0.00 -0.16 -0.04 4.32 4.17 3n3iA1 THR 96 HG23 0.07 0.02 -0.18 -0.04 1.22 1.08 3n3iA1 LEU 97 H 0.08 0.71 0.28 -0.55 8.37 8.89 3n3iA1 LEU 97 HA 0.11 0.31 0.92 -0.75 4.35 4.94 3n3iA1 LEU 97 HB2 0.05 -0.03 0.05 -0.04 1.64 1.67 3n3iA1 LEU 97 HB3 0.13 -0.05 0.21 -0.04 1.64 1.88 3n3iA1 LEU 97 HG 0.16 0.02 -0.13 -0.04 1.64 1.65 3n3iA1 LEU 97 HD13 0.01 0.02 -0.15 -0.04 0.93 0.78 3n3iA1 LEU 97 HD23 -0.08 -0.03 -0.08 -0.04 0.89 0.66 3n3iA1 ASN 98 H 0.15 0.72 0.36 -0.55 8.53 9.22 3n3iA1 ASN 98 HA 0.14 0.12 0.77 -0.75 4.76 5.03 3n3iA1 ASN 98 HB2 0.06 -0.06 -0.01 -0.04 2.88 2.83 3n3iA1 ASN 98 HB3 0.01 0.17 0.07 -0.04 2.79 2.99 3n3iA1 ASN 98 HD21 0.03 -0.08 -0.12 -0.04 7.03 6.81 3n3iA1 ASN 98 HD22 0.00 0.25 0.04 -0.04 7.74 7.99 3n3iA1 PHE 99 H -0.16 0.37 -0.24 -0.55 8.34 7.76 3n3iA1 PHE 99 HA -0.20 0.38 0.35 -0.75 4.62 4.40 3n3iA1 PHE 99 HB2 -0.86 0.21 -0.08 -0.04 3.15 2.38 3n3iA1 PHE 99 HB3 -0.61 0.03 -0.30 -0.04 3.06 2.13 3n3iA1 PHE 99 HD2 0.01 0.02 -0.21 -0.04 7.28 7.07 3n3iA1 PHE 99 HE2 0.19 0.01 -0.07 -0.04 7.38 7.47 3n3iA1 PHE 99 HZ 0.11 -0.03 -0.01 -0.04 7.32 7.35 3n3iA1 PRO 1001 HA -0.28 0.09 1.21 -0.51 4.44 4.95 3n3iA1 PRO 1001 HB2 -0.10 -0.01 0.00 -0.04 2.28 2.14 3n3iA1 PRO 1001 HB3 -0.13 -0.02 0.15 -0.04 2.02 1.98 3n3iA1 PRO 1001 HG2 -0.10 -0.04 0.16 -0.04 2.03 2.01 3n3iA1 PRO 1001 HG3 -0.09 -0.01 0.09 -0.04 2.03 1.97 3n3iA1 PRO 1001 HD2 -0.26 -0.01 0.13 -0.04 3.68 3.49 3n3iA1 PRO 1001 HD3 -0.26 0.01 0.03 -0.04 3.65 3.40 3n3iA1 GLN 1002 H -0.10 0.20 0.06 -0.55 8.47 8.08 3n3iA1 GLN 1002 HA 0.05 0.14 0.49 -0.75 4.36 4.30 3n3iA1 GLN 1002 HB2 -0.01 0.18 -0.19 -0.04 2.15 2.10 3n3iA1 GLN 1002 HB3 0.01 -0.07 -0.09 -0.04 2.02 1.83 3n3iA1 GLN 1002 HG2 0.07 -0.06 -0.39 -0.04 2.40 1.98 3n3iA1 GLN 1002 HG3 0.05 0.01 -0.19 -0.04 2.39 2.22 3n3iA1 GLN 1002 HE21 0.05 0.00 -0.09 -0.04 6.97 6.90 3n3iA1 GLN 1002 HE22 0.08 -0.04 -0.15 -0.04 7.69 7.54 3n3iA1 VAL 1003 H 0.16 1.02 0.31 -0.55 8.24 9.18 3n3iA1 VAL 1003 HA 0.13 0.11 0.99 -0.75 4.13 4.61 3n3iA1 VAL 1003 HB 0.16 -0.03 0.16 -0.04 2.12 2.36 3n3iA1 VAL 1003 HG13 0.10 0.04 -0.00 -0.04 0.97 1.07 3n3iA1 VAL 1003 HG23 0.38 0.01 -0.11 -0.04 0.95 1.18 3n3iA1 THR 1004 H 0.13 0.13 0.18 -0.55 8.28 8.17 3n3iA1 THR 1004 HA 0.09 0.21 0.85 -0.75 4.39 4.78 3n3iA1 THR 1004 HB 0.57 -0.16 0.13 -0.04 4.32 4.82 3n3iA1 THR 1004 HG23 0.27 0.04 -0.02 -0.04 1.22 1.47 3n3iA1 LEU 1005 H -0.19 0.22 0.19 -0.55 8.37 8.04 3n3iA1 LEU 1005 HA -0.05 0.36 0.71 -0.75 4.35 4.61 3n3iA1 LEU 1005 HB2 -0.30 0.02 0.03 -0.04 1.64 1.35 3n3iA1 LEU 1005 HB3 -0.16 -0.04 0.13 -0.04 1.64 1.52 3n3iA1 LEU 1005 HG -0.07 0.08 -0.05 -0.04 1.64 1.56 3n3iA1 LEU 1005 HD13 -0.10 -0.02 -0.16 -0.04 0.93 0.62 3n3iA1 LEU 1005 HD23 -0.04 0.04 -0.16 -0.04 0.89 0.69 3n3iA1 TRP 1006 H 0.10 0.01 -0.13 -0.55 7.97 7.40 3n3iA1 TRP 1006 HA 0.01 0.08 0.44 -0.75 4.62 4.40 3n3iA1 TRP 1006 HB2 0.01 -0.01 -0.01 -0.04 3.23 3.18 3n3iA1 TRP 1006 HB3 0.01 0.01 0.05 -0.04 3.23 3.27 3n3iA1 TRP 1006 HD1 0.02 -0.06 0.04 -0.04 7.22 7.18 3n3iA1 TRP 1006 HE1 0.02 0.06 0.00 -0.04 10.20 10.24 3n3iA1 TRP 1006 HE3 0.02 -0.00 0.03 -0.04 7.59 7.59 3n3iA1 TRP 1006 HZ2 0.02 0.08 -0.04 -0.04 7.44 7.47 3n3iA1 TRP 1006 HZ3 0.02 -0.01 -0.01 -0.04 7.13 7.09 3n3iA1 TRP 1006 HH2 0.02 0.04 -0.08 -0.04 7.19 7.13 3n3iA1 GLN 1007 H 0.17 0.11 -0.28 -0.55 8.47 7.93 3n3iA1 GLN 1007 HA 0.08 0.14 0.66 -0.75 4.36 4.49 3n3iA1 GLN 1007 HB2 0.10 -0.01 -0.03 -0.04 2.15 2.17 3n3iA1 GLN 1007 HB3 0.06 0.05 0.05 -0.04 2.02 2.13 3n3iA1 GLN 1007 HG2 0.07 0.01 0.04 -0.04 2.40 2.48 3n3iA1 GLN 1007 HG3 0.12 -0.02 -0.27 -0.04 2.39 2.18 3n3iA1 GLN 1007 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 3n3iA1 GLN 1007 HE22 0.04 -0.00 -0.00 -0.04 7.69 7.69 3n3iA1 ARG 1008 H 0.02 0.05 0.07 -0.55 8.46 8.05 3n3iA1 ARG 1008 HA -0.02 0.17 0.45 -0.75 4.34 4.19 3n3iA1 ARG 1008 HB2 -0.00 -0.06 0.07 -0.04 1.90 1.87 3n3iA1 ARG 1008 HB3 -0.02 0.05 -0.08 -0.04 1.80 1.71 3n3iA1 ARG 1008 HG2 -0.01 0.05 -0.02 -0.04 1.67 1.64 3n3iA1 ARG 1008 HG3 0.00 -0.04 0.06 -0.04 1.67 1.65 3n3iA1 ARG 1008 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.15 3n3iA1 ARG 1008 HD3 -0.02 0.02 -0.04 -0.04 3.22 3.14 3n3iA1 PRO 1009 HA 0.01 0.11 0.54 -0.51 4.44 4.59 3n3iA1 PRO 1009 HB2 -0.08 -0.13 0.24 -0.04 2.28 2.26 3n3iA1 PRO 1009 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 3n3iA1 PRO 1009 HG2 -0.08 0.17 0.18 -0.04 2.03 2.26 3n3iA1 PRO 1009 HG3 -0.05 0.03 0.14 -0.04 2.03 2.11 3n3iA1 PRO 1009 HD2 -0.05 0.03 0.17 -0.04 3.68 3.79 3n3iA1 PRO 1009 HD3 -0.04 0.15 0.31 -0.04 3.65 4.03 3n3iA1 LEU 1010 H 0.00 0.33 0.28 -0.55 8.37 8.43 3n3iA1 LEU 1010 HA -0.04 0.34 0.98 -0.75 4.35 4.88 3n3iA1 LEU 1010 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.69 3n3iA1 LEU 1010 HB3 -0.02 -0.03 -0.03 -0.04 1.64 1.52 3n3iA1 LEU 1010 HG -0.01 0.07 -0.22 -0.04 1.64 1.44 3n3iA1 LEU 1010 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.81 3n3iA1 LEU 1010 HD23 -0.03 -0.00 -0.26 -0.04 0.89 0.55 3n3iA1 VAL 1011 H -0.05 0.54 0.35 -0.55 8.24 8.53 3n3iA1 VAL 1011 HA -0.00 0.20 0.82 -0.75 4.13 4.39 3n3iA1 VAL 1011 HB -0.04 -0.04 -0.02 -0.04 2.12 1.99 3n3iA1 VAL 1011 HG13 -0.05 0.02 -0.22 -0.04 0.97 0.68 3n3iA1 VAL 1011 HG23 -0.10 -0.00 -0.21 -0.04 0.95 0.59 3n3iA1 THR 1012 H -0.01 0.18 0.18 -0.55 8.28 8.08 3n3iA1 THR 1012 HA -0.02 0.35 1.21 -0.75 4.39 5.16 3n3iA1 THR 1012 HB -0.01 0.08 0.07 -0.04 4.32 4.42 3n3iA1 THR 1012 HG23 -0.00 -0.00 -0.02 -0.04 1.22 1.16 3n3iA1 ILE 1013 H -0.03 0.44 0.22 -0.55 8.25 8.34 3n3iA1 ILE 1013 HA -0.03 0.28 1.12 -0.75 4.18 4.80 3n3iA1 ILE 1013 HB -0.03 0.02 -0.17 -0.04 1.89 1.67 3n3iA1 ILE 1013 HG12 -0.04 -0.01 -0.15 -0.04 1.49 1.25 3n3iA1 ILE 1013 HG13 -0.04 -0.02 -0.24 -0.04 1.21 0.88 3n3iA1 ILE 1013 HG23 -0.05 -0.02 -0.26 -0.04 0.93 0.56 3n3iA1 ILE 1013 HD13 -0.05 -0.00 -0.25 -0.04 0.88 0.54 3n3iA1 LYS 1014 H -0.02 0.66 0.34 -0.55 8.42 8.84 3n3iA1 LYS 1014 HA -0.02 0.40 1.10 -0.75 4.32 5.04 3n3iA1 LYS 1014 HB2 -0.02 0.02 -0.01 -0.04 1.87 1.83 3n3iA1 LYS 1014 HB3 -0.01 -0.10 0.19 -0.04 1.79 1.82 3n3iA1 LYS 1014 HG2 -0.02 -0.09 -0.28 -0.04 1.46 1.03 3n3iA1 LYS 1014 HG3 -0.02 0.06 -0.24 -0.04 1.46 1.23 3n3iA1 LYS 1014 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.58 3n3iA1 LYS 1014 HD3 -0.01 -0.04 -0.08 -0.04 1.68 1.51 3n3iA1 LYS 1014 HE2 -0.01 -0.11 -0.11 -0.04 2.99 2.72 3n3iA1 LYS 1014 HE3 -0.01 0.07 -0.15 -0.04 2.99 2.86 3n3iA1 ILE 1015 H -0.03 0.74 0.18 -0.55 8.25 8.59 3n3iA1 ILE 1015 HA -0.03 0.17 0.92 -0.75 4.18 4.49 3n3iA1 ILE 1015 HB -0.04 -0.03 -0.24 -0.04 1.89 1.54 3n3iA1 ILE 1015 HG12 -0.07 0.00 -0.20 -0.04 1.49 1.18 3n3iA1 ILE 1015 HG13 -0.04 0.28 0.06 -0.04 1.21 1.46 3n3iA1 ILE 1015 HG23 -0.06 0.01 -0.12 -0.04 0.93 0.72 3n3iA1 ILE 1015 HD13 -0.07 -0.02 -0.17 -0.04 0.88 0.57 3n3iA1 GLY 1016 H -0.03 0.21 0.18 -0.55 8.43 8.25 3n3iA1 GLY 1016 HA2 -0.03 0.02 0.37 -0.51 4.01 3.87 3n3iA1 GLY 1016 HA3 -0.05 0.17 0.51 -0.51 4.01 4.13 3n3iA1 GLY 1017 H -0.02 0.05 -0.16 -0.55 8.43 7.76 3n3iA1 GLY 1017 HA2 -0.01 -0.02 0.22 -0.51 4.01 3.69 3n3iA1 GLY 1017 HA3 -0.01 0.07 0.36 -0.51 4.01 3.93 3n3iA1 GLN 1018 H -0.03 0.31 -0.76 -0.55 8.47 7.45 3n3iA1 GLN 1018 HA -0.02 0.17 0.97 -0.75 4.36 4.73 3n3iA1 GLN 1018 HB2 -0.04 0.08 0.00 -0.04 2.15 2.15 3n3iA1 GLN 1018 HB3 -0.03 -0.01 0.04 -0.04 2.02 1.97 3n3iA1 GLN 1018 HG2 -0.02 -0.02 -0.04 -0.04 2.40 2.28 3n3iA1 GLN 1018 HG3 -0.03 0.22 -0.15 -0.04 2.39 2.39 3n3iA1 GLN 1018 HE21 -0.05 -0.25 0.12 -0.04 6.97 6.75 3n3iA1 GLN 1018 HE22 -0.05 0.20 0.12 -0.04 7.69 7.92 3n3iA1 LEU 1019 H -0.02 0.17 0.16 -0.55 8.37 8.13 3n3iA1 LEU 1019 HA -0.02 0.26 0.91 -0.75 4.35 4.74 3n3iA1 LEU 1019 HB2 -0.02 -0.02 0.10 -0.04 1.64 1.66 3n3iA1 LEU 1019 HB3 -0.02 0.03 0.00 -0.04 1.64 1.61 3n3iA1 LEU 1019 HG -0.01 -0.01 0.01 -0.04 1.64 1.58 3n3iA1 LEU 1019 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 3n3iA1 LEU 1019 HD23 -0.01 0.00 -0.23 -0.04 0.89 0.61 3n3iA1 LYS 1020 H -0.03 0.64 0.37 -0.55 8.42 8.85 3n3iA1 LYS 1020 HA -0.03 0.17 0.86 -0.75 4.32 4.56 3n3iA1 LYS 1020 HB2 -0.04 -0.01 -0.06 -0.04 1.87 1.72 3n3iA1 LYS 1020 HB3 -0.04 0.02 -0.00 -0.04 1.79 1.73 3n3iA1 LYS 1020 HG2 -0.03 0.03 0.00 -0.04 1.46 1.41 3n3iA1 LYS 1020 HG3 -0.04 0.01 -0.51 -0.04 1.46 0.89 3n3iA1 LYS 1020 HD2 -0.05 0.02 -0.16 -0.04 1.69 1.46 3n3iA1 LYS 1020 HD3 -0.05 -0.07 -0.09 -0.04 1.68 1.43 3n3iA1 LYS 1020 HE2 -0.06 0.05 -0.16 -0.04 2.99 2.78 3n3iA1 LYS 1020 HE3 -0.04 -0.03 -0.09 -0.04 2.99 2.79 3n3iA1 GLU 1021 H -0.03 0.19 0.20 -0.55 8.60 8.41 3n3iA1 GLU 1021 HA -0.03 0.30 1.17 -0.75 4.29 4.98 3n3iA1 GLU 1021 HB2 -0.02 -0.04 0.13 -0.04 2.09 2.12 3n3iA1 GLU 1021 HB3 -0.02 0.01 -0.02 -0.04 1.99 1.92 3n3iA1 GLU 1021 HG2 -0.02 0.08 -0.10 -0.04 2.34 2.26 3n3iA1 GLU 1021 HG3 -0.01 -0.03 -0.08 -0.04 2.34 2.18 3n3iA1 ALA 1022 H -0.04 0.73 0.36 -0.55 8.40 8.90 3n3iA1 ALA 1022 HA -0.05 0.18 0.96 -0.75 4.34 4.68 3n3iA1 ALA 1022 HB3 -0.06 -0.02 -0.27 -0.04 1.41 1.01 3n3iA1 LEU 1023 H -0.07 0.68 0.22 -0.55 8.37 8.66 3n3iA1 LEU 1023 HA -0.07 0.27 0.82 -0.75 4.35 4.61 3n3iA1 LEU 1023 HB2 -0.05 -0.03 0.02 -0.04 1.64 1.54 3n3iA1 LEU 1023 HB3 -0.07 -0.02 0.18 -0.04 1.64 1.69 3n3iA1 LEU 1023 HG -0.08 -0.03 -0.38 -0.04 1.64 1.11 3n3iA1 LEU 1023 HD13 -0.06 0.08 -0.07 -0.04 0.93 0.84 3n3iA1 LEU 1023 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 3n3iA1 LEU 1024 H -0.12 0.93 0.32 -0.55 8.37 8.95 3n3iA1 LEU 1024 HA -0.25 0.05 0.66 -0.75 4.35 4.05 3n3iA1 LEU 1024 HB2 -0.18 0.05 0.17 -0.04 1.64 1.64 3n3iA1 LEU 1024 HB3 -0.36 -0.04 -0.06 -0.04 1.64 1.14 3n3iA1 LEU 1024 HG -0.23 0.02 -0.13 -0.04 1.64 1.27 3n3iA1 LEU 1024 HD13 -0.23 -0.00 -0.16 -0.04 0.93 0.49 3n3iA1 LEU 1024 HD23 -0.73 -0.01 -0.15 -0.04 0.89 -0.05 3n3iA1 ASP 1025 H -0.17 0.62 0.15 -0.55 8.40 8.45 3n3iA1 ASP 1025 HA -0.11 0.05 0.74 -0.75 4.63 4.55 3n3iA1 ASP 1025 HB2 -0.09 0.13 -0.23 -0.04 2.71 2.47 3n3iA1 ASP 1025 HB3 -0.09 0.03 0.04 -0.04 2.70 2.64 3n3iA1 THR 1026 H -0.12 0.18 0.07 -0.55 8.28 7.86 3n3iA1 THR 1026 HA -0.10 0.15 0.49 -0.75 4.39 4.16 3n3iA1 THR 1026 HB -0.09 0.11 0.13 -0.04 4.32 4.44 3n3iA1 THR 1026 HG23 -0.09 0.02 -0.06 -0.04 1.22 1.04 3n3iA1 GLY 1027 H -0.09 -0.15 -0.43 -0.55 8.43 7.22 3n3iA1 GLY 1027 HA2 -0.07 0.22 0.40 -0.51 4.01 4.05 3n3iA1 GLY 1027 HA3 -0.07 -0.10 0.17 -0.51 4.01 3.50 3n3iA1 ALA 1028 H -0.07 0.41 -0.38 -0.55 8.40 7.81 3n3iA1 ALA 1028 HA -0.04 0.15 0.87 -0.75 4.34 4.57 3n3iA1 ALA 1028 HB3 -0.05 0.02 0.00 -0.04 1.41 1.34 3n3iA1 ASP 1029 H -0.03 0.19 0.15 -0.55 8.40 8.16 3n3iA1 ASP 1029 HA -0.03 0.16 0.65 -0.75 4.63 4.65 3n3iA1 ASP 1029 HB2 -0.01 0.00 0.01 -0.04 2.71 2.67 3n3iA1 ASP 1029 HB3 -0.01 0.05 0.08 -0.04 2.70 2.79 3n3iA1 ASP 1030 H -0.02 0.08 -0.01 -0.55 8.40 7.90 3n3iA1 ASP 1030 HA -0.02 0.20 0.88 -0.75 4.63 4.94 3n3iA1 ASP 1030 HB2 -0.01 -0.02 -0.06 -0.04 2.71 2.58 3n3iA1 ASP 1030 HB3 -0.00 0.08 -0.09 -0.04 2.70 2.64 3n3iA1 THR 1031 H -0.02 0.29 0.14 -0.55 8.28 8.14 3n3iA1 THR 1031 HA -0.05 0.22 0.94 -0.75 4.39 4.75 3n3iA1 THR 1031 HB -0.02 0.12 0.28 -0.04 4.32 4.66 3n3iA1 THR 1031 HG23 -0.05 -0.00 0.07 -0.04 1.22 1.20 3n3iA1 VAL 1032 H -0.04 0.29 0.21 -0.55 8.24 8.15 3n3iA1 VAL 1032 HA -0.02 0.24 1.19 -0.75 4.13 4.78 3n3iA1 VAL 1032 HB -0.02 -0.05 -0.19 -0.04 2.12 1.82 3n3iA1 VAL 1032 HG13 -0.03 0.00 0.03 -0.04 0.97 0.93 3n3iA1 VAL 1032 HG23 -0.02 0.01 -0.31 -0.04 0.95 0.58 3n3iA1 LEU 1033 H -0.04 0.84 0.38 -0.55 8.37 9.00 3n3iA1 LEU 1033 HA -0.05 0.00 0.87 -0.75 4.35 4.42 3n3iA1 LEU 1033 HB2 -0.08 0.08 0.08 -0.04 1.64 1.68 3n3iA1 LEU 1033 HB3 -0.07 0.04 0.03 -0.04 1.64 1.60 3n3iA1 LEU 1033 HG -0.05 -0.04 -0.17 -0.04 1.64 1.34 3n3iA1 LEU 1033 HD13 -0.08 0.01 -0.14 -0.04 0.93 0.68 3n3iA1 LEU 1033 HD23 -0.05 -0.01 -0.23 -0.04 0.89 0.55 3n3iA1 GLU 1034 H -0.05 0.03 0.07 -0.55 8.60 8.11 3n3iA1 GLU 1034 HA -0.04 0.19 0.55 -0.75 4.29 4.24 3n3iA1 GLU 1034 HB2 -0.04 -0.09 0.02 -0.04 2.09 1.94 3n3iA1 GLU 1034 HB3 -0.04 0.07 0.00 -0.04 1.99 1.98 3n3iA1 GLU 1034 HG2 -0.03 0.20 0.06 -0.04 2.34 2.54 3n3iA1 GLU 1034 HG3 -0.03 -0.09 -0.20 -0.04 2.34 1.97 3n3iA1 GLU 1035 H -0.04 0.17 0.19 -0.55 8.60 8.37 3n3iA1 GLU 1035 HA -0.07 -0.02 0.36 -0.75 4.29 3.81 3n3iA1 GLU 1035 HB2 -0.04 0.02 0.04 -0.04 2.09 2.07 3n3iA1 GLU 1035 HB3 -0.04 -0.03 0.10 -0.04 1.99 1.98 3n3iA1 GLU 1035 HG2 -0.04 -0.03 -0.07 -0.04 2.34 2.16 3n3iA1 GLU 1035 HG3 -0.05 0.03 -0.25 -0.04 2.34 2.04 3n3iA1 MET 1036 H -0.09 0.22 0.21 -0.55 8.47 8.25 3n3iA1 MET 1036 HA -0.05 0.12 0.65 -0.75 4.52 4.48 3n3iA1 MET 1036 HB2 -0.07 -0.04 0.05 -0.04 2.15 2.05 3n3iA1 MET 1036 HB3 -0.07 0.08 -0.35 -0.04 2.03 1.64 3n3iA1 MET 1036 HG2 -0.14 -0.01 -0.13 -0.04 2.63 2.31 3n3iA1 MET 1036 HG3 -0.15 0.03 -0.58 -0.04 2.56 1.83 3n3iA1 MET 1036 HE3 -0.11 0.04 -0.18 -0.04 2.10 1.80 3n3iA1 SER 1037 H -0.05 0.15 0.10 -0.55 8.46 8.12 3n3iA1 SER 1037 HA -0.04 0.09 0.73 -0.75 4.49 4.51 3n3iA1 SER 1037 HB2 -0.02 -0.01 0.07 -0.04 3.95 3.95 3n3iA1 SER 1037 HB3 -0.03 0.02 0.17 -0.04 3.93 4.05 3n3iA1 LEU 1038 H -0.06 0.23 0.08 -0.55 8.37 8.07 3n3iA1 LEU 1038 HA -0.12 0.18 0.87 -0.75 4.35 4.52 3n3iA1 LEU 1038 HB2 -0.42 -0.03 -0.33 -0.04 1.64 0.83 3n3iA1 LEU 1038 HB3 -0.91 -0.02 0.04 -0.04 1.64 0.71 3n3iA1 LEU 1038 HG -0.41 0.10 -0.08 -0.04 1.64 1.21 3n3iA1 LEU 1038 HD13 -0.17 -0.00 -0.04 -0.04 0.93 0.68 3n3iA1 LEU 1038 HD23 -0.79 -0.02 -0.13 -0.04 0.89 -0.10 3n3iA1 PRO 1039 HA 0.11 0.09 0.41 -0.51 4.44 4.54 3n3iA1 PRO 1039 HB2 0.06 0.00 0.07 -0.04 2.28 2.37 3n3iA1 PRO 1039 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 3n3iA1 PRO 1039 HG2 0.03 0.02 0.00 -0.04 2.03 2.03 3n3iA1 PRO 1039 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 3n3iA1 PRO 1039 HD2 -0.04 0.07 0.19 -0.04 3.68 3.86 3n3iA1 PRO 1039 HD3 -0.02 0.19 0.11 -0.04 3.65 3.89 3n3iA1 GLY 1040 H 0.13 0.09 0.19 -0.55 8.43 8.29 3n3iA1 GLY 1040 HA2 0.11 -0.02 0.33 -0.51 4.01 3.92 3n3iA1 GLY 1040 HA3 0.18 0.19 0.78 -0.51 4.01 4.65 3n3iA1 ARG 1041 H 0.15 0.22 0.24 -0.55 8.46 8.51 3n3iA1 ARG 1041 HA 0.05 0.17 0.92 -0.75 4.34 4.71 3n3iA1 ARG 1041 HB2 -0.00 -0.03 -0.07 -0.04 1.90 1.76 3n3iA1 ARG 1041 HB3 -0.00 -0.01 0.07 -0.04 1.80 1.81 3n3iA1 ARG 1041 HG2 -0.19 0.14 0.03 -0.04 1.67 1.60 3n3iA1 ARG 1041 HG3 -0.19 -0.00 0.10 -0.04 1.67 1.55 3n3iA1 ARG 1041 HD2 -0.06 -0.03 0.00 -0.04 3.22 3.09 3n3iA1 ARG 1041 HD3 -0.06 -0.02 -0.02 -0.04 3.22 3.08 3n3iA1 TRP 1042 H -0.54 0.19 0.18 -0.55 7.97 7.25 3n3iA1 TRP 1042 HA -0.20 0.30 0.89 -0.75 4.62 4.86 3n3iA1 TRP 1042 HB2 -0.42 -0.12 -0.18 -0.04 3.23 2.47 3n3iA1 TRP 1042 HB3 -1.14 0.05 -0.41 -0.04 3.23 1.69 3n3iA1 TRP 1042 HD1 -0.37 0.05 -0.23 -0.04 7.22 6.63 3n3iA1 TRP 1042 HE1 -0.07 0.04 -0.03 -0.04 10.20 10.10 3n3iA1 TRP 1042 HE3 -0.15 -0.02 -0.36 -0.04 7.59 7.01 3n3iA1 TRP 1042 HZ2 -0.03 0.01 -0.03 -0.04 7.44 7.34 3n3iA1 TRP 1042 HZ3 -0.06 0.01 -0.13 -0.04 7.13 6.90 3n3iA1 TRP 1042 HH2 -0.03 0.01 -0.05 -0.04 7.19 7.07 3n3iA1 LYS 1043 H 0.17 0.39 0.30 -0.55 8.42 8.73 3n3iA1 LYS 1043 HA -0.17 0.20 0.71 -0.75 4.32 4.30 3n3iA1 LYS 1043 HB2 0.02 -0.02 0.12 -0.04 1.87 1.95 3n3iA1 LYS 1043 HB3 -0.03 0.03 0.10 -0.04 1.79 1.85 3n3iA1 LYS 1043 HG2 -0.11 0.10 0.00 -0.04 1.46 1.41 3n3iA1 LYS 1043 HG3 -0.05 -0.07 -0.48 -0.04 1.46 0.83 3n3iA1 LYS 1043 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 3n3iA1 LYS 1043 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.60 3n3iA1 LYS 1043 HE2 -0.04 0.00 -0.08 -0.04 2.99 2.83 3n3iA1 LYS 1043 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3n3iA1 PRO 1044 HA 0.35 0.14 0.32 -0.51 4.44 4.73 3n3iA1 PRO 1044 HB2 0.07 0.02 0.24 -0.04 2.28 2.57 3n3iA1 PRO 1044 HB3 0.21 0.03 0.10 -0.04 2.02 2.32 3n3iA1 PRO 1044 HG2 -0.04 0.04 0.10 -0.04 2.03 2.09 3n3iA1 PRO 1044 HG3 -0.13 0.04 0.08 -0.04 2.03 1.99 3n3iA1 PRO 1044 HD2 -0.02 0.12 0.10 -0.04 3.68 3.84 3n3iA1 PRO 1044 HD3 -0.13 0.14 0.27 -0.04 3.65 3.89 3n3iA1 LYS 1045 H 0.11 0.37 0.33 -0.55 8.42 8.68 3n3iA1 LYS 1045 HA 0.03 0.01 0.44 -0.75 4.32 4.05 3n3iA1 LYS 1045 HB2 0.05 -0.02 0.11 -0.04 1.87 1.98 3n3iA1 LYS 1045 HB3 0.05 -0.01 0.05 -0.04 1.79 1.84 3n3iA1 LYS 1045 HG2 0.02 0.15 -0.03 -0.04 1.46 1.56 3n3iA1 LYS 1045 HG3 0.02 -0.02 0.06 -0.04 1.46 1.48 3n3iA1 LYS 1045 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.64 3n3iA1 LYS 1045 HD3 0.03 -0.04 -0.11 -0.04 1.68 1.51 3n3iA1 LYS 1045 HE2 0.02 0.09 -0.04 -0.04 2.99 3.02 3n3iA1 LYS 1045 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 3n3iA1 MET 1046 H 0.01 0.15 0.24 -0.55 8.47 8.33 3n3iA1 MET 1046 HA 0.02 0.18 1.02 -0.75 4.52 4.99 3n3iA1 MET 1046 HB2 -0.02 -0.02 0.10 -0.04 2.15 2.17 3n3iA1 MET 1046 HB3 -0.02 0.01 -0.08 -0.04 2.03 1.90 3n3iA1 MET 1046 HG2 0.01 -0.03 0.03 -0.04 2.63 2.61 3n3iA1 MET 1046 HG3 -0.00 0.05 -0.06 -0.04 2.56 2.51 3n3iA1 MET 1046 HE3 0.02 0.04 -0.28 -0.04 2.10 1.84 3n3iA1 ILE 1047 H 0.04 0.57 0.28 -0.55 8.25 8.59 3n3iA1 ILE 1047 HA 0.03 0.19 0.89 -0.75 4.18 4.54 3n3iA1 ILE 1047 HB 0.02 -0.00 -0.11 -0.04 1.89 1.76 3n3iA1 ILE 1047 HG12 0.02 0.13 -0.32 -0.04 1.49 1.28 3n3iA1 ILE 1047 HG13 0.02 -0.05 -0.60 -0.04 1.21 0.54 3n3iA1 ILE 1047 HG23 0.02 0.00 0.04 -0.04 0.93 0.95 3n3iA1 ILE 1047 HD13 0.01 -0.01 -0.19 -0.04 0.88 0.65 3n3iA1 VAL 1048 H 0.04 0.23 0.18 -0.55 8.24 8.14 3n3iA1 VAL 1048 HA 0.08 0.14 1.07 -0.75 4.13 4.67 3n3iA1 VAL 1048 HB 0.07 -0.00 -0.01 -0.04 2.12 2.14 3n3iA1 VAL 1048 HG13 0.06 0.07 -0.18 -0.04 0.97 0.88 3n3iA1 VAL 1048 HG23 0.22 -0.02 -0.29 -0.04 0.95 0.82 3n3iA1 GLY 1049 H -0.04 0.63 0.08 -0.55 8.43 8.56 3n3iA1 GLY 1049 HA2 -0.02 0.16 0.80 -0.51 4.01 4.43 3n3iA1 GLY 1049 HA3 -0.04 -0.09 0.29 -0.51 4.01 3.66 3n3iA1 ILE 1050 H -0.06 0.19 0.08 -0.55 8.25 7.91 3n3iA1 ILE 1050 HA -0.06 0.25 0.87 -0.75 4.18 4.49 3n3iA1 ILE 1050 HB -0.04 0.08 -0.23 -0.04 1.89 1.66 3n3iA1 ILE 1050 HG12 -0.04 -0.11 -0.03 -0.04 1.49 1.27 3n3iA1 ILE 1050 HG13 -0.04 -0.01 -0.17 -0.04 1.21 0.95 3n3iA1 ILE 1050 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.71 3n3iA1 ILE 1050 HD13 -0.02 0.02 -0.43 -0.04 0.88 0.42 3n3iA1 GLY 1051 H -0.09 0.23 -0.21 -0.55 8.43 7.82 3n3iA1 GLY 1051 HA2 -0.17 0.38 0.25 -0.51 4.01 3.96 3n3iA1 GLY 1051 HA3 -0.17 -0.20 -0.58 -0.51 4.01 2.55 3n3iA1 GLY 1052 H -0.22 0.09 -0.69 -0.55 8.43 7.07 3n3iA1 GLY 1052 HA2 -0.70 0.03 0.16 -0.51 4.01 3.00 3n3iA1 GLY 1052 HA3 -0.57 0.35 0.87 -0.51 4.01 4.14 3n3iA1 PHE 1053 H -0.60 0.30 0.24 -0.55 8.34 7.73 3n3iA1 PHE 1053 HA -0.03 0.11 1.15 -0.75 4.62 5.09 3n3iA1 PHE 1053 HB2 -0.02 0.01 -0.07 -0.04 3.15 3.02 3n3iA1 PHE 1053 HB3 -0.02 0.01 -0.09 -0.04 3.06 2.92 3n3iA1 PHE 1053 HD2 -0.03 0.02 -0.06 -0.04 7.28 7.17 3n3iA1 PHE 1053 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.31 3n3iA1 PHE 1053 HZ -0.03 0.01 -0.01 -0.04 7.32 7.26 3n3iA1 ILE 1054 H 0.11 0.73 0.33 -0.55 8.25 8.87 3n3iA1 ILE 1054 HA 0.07 0.19 0.94 -0.75 4.18 4.63 3n3iA1 ILE 1054 HB 0.01 0.08 0.02 -0.04 1.89 1.97 3n3iA1 ILE 1054 HG12 0.02 -0.05 -0.14 -0.04 1.49 1.28 3n3iA1 ILE 1054 HG13 0.02 0.03 -0.34 -0.04 1.21 0.88 3n3iA1 ILE 1054 HG23 0.00 -0.00 -0.27 -0.04 0.93 0.62 3n3iA1 ILE 1054 HD13 -0.01 -0.01 -0.21 -0.04 0.88 0.61 3n3iA1 LYS 1055 H 0.03 0.14 0.18 -0.55 8.42 8.22 3n3iA1 LYS 1055 HA 0.02 0.12 0.78 -0.75 4.32 4.48 3n3iA1 LYS 1055 HB2 0.02 -0.02 0.10 -0.04 1.87 1.93 3n3iA1 LYS 1055 HB3 0.03 0.09 0.05 -0.04 1.79 1.91 3n3iA1 LYS 1055 HG2 0.01 0.01 -0.03 -0.04 1.46 1.41 3n3iA1 LYS 1055 HG3 0.03 -0.04 0.07 -0.04 1.46 1.47 3n3iA1 LYS 1055 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 3n3iA1 LYS 1055 HD3 0.03 0.04 -0.00 -0.04 1.68 1.71 3n3iA1 LYS 1055 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.94 3n3iA1 LYS 1055 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 3n3iA1 VAL 1056 H 0.02 0.65 0.33 -0.55 8.24 8.69 3n3iA1 VAL 1056 HA -0.05 0.21 0.77 -0.75 4.13 4.30 3n3iA1 VAL 1056 HB -0.02 -0.06 -0.26 -0.04 2.12 1.74 3n3iA1 VAL 1056 HG13 -0.00 -0.00 -0.52 -0.04 0.97 0.40 3n3iA1 VAL 1056 HG23 0.02 -0.01 -0.28 -0.04 0.95 0.64 3n3iA1 ARG 1057 H -0.14 0.57 0.33 -0.55 8.46 8.67 3n3iA1 ARG 1057 HA -0.05 0.13 0.76 -0.75 4.34 4.42 3n3iA1 ARG 1057 HB2 -0.38 -0.02 0.18 -0.04 1.90 1.64 3n3iA1 ARG 1057 HB3 -1.71 -0.01 -0.01 -0.04 1.80 0.02 3n3iA1 ARG 1057 HG2 -0.98 -0.00 -0.09 -0.04 1.67 0.55 3n3iA1 ARG 1057 HG3 -0.50 0.11 0.10 -0.04 1.67 1.33 3n3iA1 ARG 1057 HD2 -3.38 -0.01 -0.04 -0.04 3.22 -0.26 3n3iA1 ARG 1057 HD3 -0.98 -0.00 -0.03 -0.04 3.22 2.16 3n3iA1 GLN 1058 H 0.19 0.53 0.36 -0.55 8.47 9.00 3n3iA1 GLN 1058 HA 0.12 0.22 0.91 -0.75 4.36 4.86 3n3iA1 GLN 1058 HB2 0.08 -0.03 0.12 -0.04 2.15 2.27 3n3iA1 GLN 1058 HB3 0.10 0.03 0.39 -0.04 2.02 2.50 3n3iA1 GLN 1058 HG2 0.08 0.01 -0.21 -0.04 2.40 2.24 3n3iA1 GLN 1058 HG3 0.07 0.03 -0.07 -0.04 2.39 2.38 3n3iA1 GLN 1058 HE21 0.03 -0.00 -0.02 -0.04 6.97 6.94 3n3iA1 GLN 1058 HE22 0.05 -0.01 -0.07 -0.04 7.69 7.62 3n3iA1 TYR 1059 H 0.46 0.36 0.27 -0.55 8.29 8.82 3n3iA1 TYR 1059 HA 0.16 0.19 0.86 -0.75 4.56 5.02 3n3iA1 TYR 1059 HB2 0.03 -0.05 0.09 -0.04 3.06 3.08 3n3iA1 TYR 1059 HB3 0.07 0.07 0.08 -0.04 2.98 3.15 3n3iA1 TYR 1059 HD2 0.02 0.13 -0.07 -0.04 7.15 7.19 3n3iA1 TYR 1059 HE2 -0.16 0.10 -0.07 -0.04 6.85 6.68 3n3iA1 ASP 1060 H 0.15 0.29 0.30 -0.55 8.40 8.60 3n3iA1 ASP 1060 HA 0.09 0.09 0.96 -0.75 4.63 5.02 3n3iA1 ASP 1060 HB2 0.06 0.04 0.05 -0.04 2.71 2.82 3n3iA1 ASP 1060 HB3 0.06 -0.05 0.07 -0.04 2.70 2.73 3n3iA1 GLN 1061 H 0.05 0.10 -0.07 -0.55 8.47 8.01 3n3iA1 GLN 1061 HA 0.04 -0.02 0.25 -0.75 4.36 3.88 3n3iA1 GLN 1061 HB2 0.05 0.18 0.11 -0.04 2.15 2.45 3n3iA1 GLN 1061 HB3 0.04 -0.02 0.15 -0.04 2.02 2.14 3n3iA1 GLN 1061 HG2 0.05 -0.15 -0.47 -0.04 2.40 1.79 3n3iA1 GLN 1061 HG3 0.04 0.02 -0.11 -0.04 2.39 2.31 3n3iA1 GLN 1061 HE21 0.03 0.01 -0.02 -0.04 6.97 6.95 3n3iA1 GLN 1061 HE22 0.03 0.01 -0.03 -0.04 7.69 7.65 3n3iA1 ILE 1062 H 0.06 0.10 -0.47 -0.55 8.25 7.39 3n3iA1 ILE 1062 HA 0.03 0.04 0.54 -0.75 4.18 4.04 3n3iA1 ILE 1062 HB 0.01 -0.02 -0.06 -0.04 1.89 1.78 3n3iA1 ILE 1062 HG12 0.11 -0.07 -0.32 -0.04 1.49 1.17 3n3iA1 ILE 1062 HG13 0.05 -0.01 -0.09 -0.04 1.21 1.12 3n3iA1 ILE 1062 HG23 -0.04 0.03 -0.10 -0.04 0.93 0.78 3n3iA1 ILE 1062 HD13 0.08 0.01 -0.05 -0.04 0.88 0.88 3n3iA1 LEU 1063 H 0.01 0.10 0.24 -0.55 8.37 8.16 3n3iA1 LEU 1063 HA 0.01 0.19 0.88 -0.75 4.35 4.68 3n3iA1 LEU 1063 HB2 0.02 0.03 0.09 -0.04 1.64 1.73 3n3iA1 LEU 1063 HB3 0.01 -0.06 0.19 -0.04 1.64 1.73 3n3iA1 LEU 1063 HG 0.01 -0.00 -0.33 -0.04 1.64 1.27 3n3iA1 LEU 1063 HD13 0.02 0.02 -0.06 -0.04 0.93 0.87 3n3iA1 LEU 1063 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 3n3iA1 ILE 1064 H 0.01 0.72 0.39 -0.55 8.25 8.83 3n3iA1 ILE 1064 HA -0.01 0.28 0.91 -0.75 4.18 4.61 3n3iA1 ILE 1064 HB -0.00 0.01 -0.04 -0.04 1.89 1.82 3n3iA1 ILE 1064 HG12 -0.03 0.06 -0.13 -0.04 1.49 1.35 3n3iA1 ILE 1064 HG13 -0.01 -0.00 -0.66 -0.04 1.21 0.49 3n3iA1 ILE 1064 HG23 -0.02 -0.03 -0.37 -0.04 0.93 0.47 3n3iA1 ILE 1064 HD13 -0.03 -0.02 -0.23 -0.04 0.88 0.55 3n3iA1 GLU 1065 H -0.01 0.62 0.30 -0.55 8.60 8.96 3n3iA1 GLU 1065 HA 0.02 0.51 1.13 -0.75 4.29 5.19 3n3iA1 GLU 1065 HB2 -0.01 -0.01 0.24 -0.04 2.09 2.27 3n3iA1 GLU 1065 HB3 -0.02 -0.07 0.02 -0.04 1.99 1.88 3n3iA1 GLU 1065 HG2 0.01 0.09 -0.14 -0.04 2.34 2.26 3n3iA1 GLU 1065 HG3 0.00 -0.02 -0.09 -0.04 2.34 2.19 3n3iA1 ILE 1066 H 0.03 0.59 0.14 -0.55 8.25 8.45 3n3iA1 ILE 1066 HA -0.02 0.14 0.92 -0.75 4.18 4.47 3n3iA1 ILE 1066 HB 0.07 0.08 -0.01 -0.04 1.89 1.99 3n3iA1 ILE 1066 HG12 -0.03 -0.02 -0.24 -0.04 1.49 1.16 3n3iA1 ILE 1066 HG13 -0.00 -0.09 -0.46 -0.04 1.21 0.62 3n3iA1 ILE 1066 HG23 -0.01 0.00 -0.29 -0.04 0.93 0.59 3n3iA1 ILE 1066 HD13 -0.01 0.01 -0.23 -0.04 0.88 0.61 3n3iA1 CYS 1067 H -0.03 0.44 0.17 -0.55 8.50 8.53 3n3iA1 CYS 1067 HA -0.03 0.03 0.34 -0.75 4.58 4.17 3n3iA1 CYS 1067 HB2 -0.02 -0.08 -0.12 -0.04 2.97 2.70 3n3iA1 CYS 1067 HB3 -0.02 0.14 0.01 -0.04 2.97 3.06 3n3iA1 GLY 1068 H -0.11 -0.05 -0.73 -0.55 8.43 6.99 3n3iA1 GLY 1068 HA2 -0.10 -0.05 0.17 -0.51 4.01 3.51 3n3iA1 GLY 1068 HA3 -0.20 0.16 0.63 -0.51 4.01 4.10 3n3iA1 HIS 1069 H -0.09 0.15 0.01 -0.55 8.41 7.94 3n3iA1 HIS 1069 HA 0.02 0.11 0.58 -0.75 4.63 4.59 3n3iA1 HIS 1069 HB2 0.00 -0.01 -0.03 -0.04 3.26 3.18 3n3iA1 HIS 1069 HB3 0.01 0.03 0.13 -0.04 3.20 3.33 3n3iA1 HIS 1069 HD2 -0.05 -0.01 -0.10 -0.04 6.97 6.77 3n3iA1 HIS 1069 HE1 0.06 -0.05 -0.03 -0.04 7.75 7.69 3n3iA1 LYS 1070 H 0.11 0.17 0.18 -0.55 8.42 8.32 3n3iA1 LYS 1070 HA 0.05 0.32 1.07 -0.75 4.32 5.01 3n3iA1 LYS 1070 HB2 0.05 0.00 0.07 -0.04 1.87 1.95 3n3iA1 LYS 1070 HB3 0.03 -0.03 0.03 -0.04 1.79 1.78 3n3iA1 LYS 1070 HG2 0.02 0.02 -0.12 -0.04 1.46 1.34 3n3iA1 LYS 1070 HG3 0.04 -0.06 -0.20 -0.04 1.46 1.19 3n3iA1 LYS 1070 HD2 0.03 0.02 -0.04 -0.04 1.69 1.66 3n3iA1 LYS 1070 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 3n3iA1 LYS 1070 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 3n3iA1 LYS 1070 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.86 3n3iA1 ALA 1071 H 0.03 0.35 0.28 -0.55 8.40 8.51 3n3iA1 ALA 1071 HA 0.03 0.07 0.49 -0.75 4.34 4.18 3n3iA1 ALA 1071 HB3 0.03 0.05 -0.07 -0.04 1.41 1.38 3n3iA1 ILE 1072 H 0.03 0.22 0.17 -0.55 8.25 8.13 3n3iA1 ILE 1072 HA 0.02 0.26 0.93 -0.75 4.18 4.64 3n3iA1 ILE 1072 HB 0.03 -0.02 0.10 -0.04 1.89 1.95 3n3iA1 ILE 1072 HG12 0.02 -0.00 -0.04 -0.04 1.49 1.42 3n3iA1 ILE 1072 HG13 0.03 -0.09 -0.16 -0.04 1.21 0.94 3n3iA1 ILE 1072 HG23 0.03 0.02 -0.25 -0.04 0.93 0.70 3n3iA1 ILE 1072 HD13 0.02 0.02 -0.02 -0.04 0.88 0.86 3n3iA1 GLY 1073 H 0.03 0.79 0.11 -0.55 8.43 8.82 3n3iA1 GLY 1073 HA2 0.03 0.05 0.43 -0.51 4.01 4.01 3n3iA1 GLY 1073 HA3 0.02 0.06 0.29 -0.51 4.01 3.87 3n3iA1 THR 1074 H 0.03 0.17 0.16 -0.55 8.28 8.08 3n3iA1 THR 1074 HA 0.06 0.07 0.85 -0.75 4.39 4.61 3n3iA1 THR 1074 HB 0.03 -0.05 0.17 -0.04 4.32 4.43 3n3iA1 THR 1074 HG23 0.06 0.06 -0.13 -0.04 1.22 1.17 3n3iA1 VAL 1075 H 0.09 0.54 0.33 -0.55 8.24 8.64 3n3iA1 VAL 1075 HA 0.01 0.17 1.01 -0.75 4.13 4.57 3n3iA1 VAL 1075 HB -0.00 -0.03 0.00 -0.04 2.12 2.05 3n3iA1 VAL 1075 HG13 -0.05 -0.00 -0.13 -0.04 0.97 0.74 3n3iA1 VAL 1075 HG23 -0.02 -0.01 -0.30 -0.04 0.95 0.58 3n3iA1 LEU 1076 H 0.01 0.50 0.41 -0.55 8.37 8.74 3n3iA1 LEU 1076 HA 0.11 0.38 1.04 -0.75 4.35 5.12 3n3iA1 LEU 1076 HB2 0.01 -0.09 -0.03 -0.04 1.64 1.49 3n3iA1 LEU 1076 HB3 0.03 -0.00 -0.12 -0.04 1.64 1.50 3n3iA1 LEU 1076 HG 0.02 0.06 -0.14 -0.04 1.64 1.55 3n3iA1 LEU 1076 HD13 0.01 -0.02 -0.20 -0.04 0.93 0.68 3n3iA1 LEU 1076 HD23 0.06 0.07 -0.29 -0.04 0.89 0.69 3n3iA1 VAL 1077 H 0.04 0.35 0.27 -0.55 8.24 8.34 3n3iA1 VAL 1077 HA -0.05 0.38 1.12 -0.75 4.13 4.83 3n3iA1 VAL 1077 HB 0.00 -0.08 0.16 -0.04 2.12 2.17 3n3iA1 VAL 1077 HG13 -0.11 0.09 -0.10 -0.04 0.97 0.81 3n3iA1 VAL 1077 HG23 -0.21 0.01 -0.25 -0.04 0.95 0.46 3n3iA1 GLY 1078 H -0.05 0.69 0.20 -0.55 8.43 8.72 3n3iA1 GLY 1078 HA2 -0.06 0.15 0.74 -0.51 4.01 4.34 3n3iA1 GLY 1078 HA3 -0.03 0.06 0.29 -0.51 4.01 3.82 3n3iA1 PRO 1079 HA -0.02 0.11 0.41 -0.51 4.44 4.43 3n3iA1 PRO 1079 HB2 -0.01 0.01 0.15 -0.04 2.28 2.38 3n3iA1 PRO 1079 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 3n3iA1 PRO 1079 HG2 -0.00 -0.03 0.04 -0.04 2.03 1.99 3n3iA1 PRO 1079 HG3 -0.01 0.08 0.12 -0.04 2.03 2.18 3n3iA1 PRO 1079 HD2 -0.01 0.04 -0.03 -0.04 3.68 3.64 3n3iA1 PRO 1079 HD3 -0.02 0.34 0.29 -0.04 3.65 4.21 3n3iA1 THR 1080 H -0.03 0.10 -0.76 -0.55 8.28 7.05 3n3iA1 THR 1080 HA -0.02 0.05 0.45 -0.75 4.39 4.12 3n3iA1 THR 1080 HB -0.02 -0.07 -0.10 -0.04 4.32 4.09 3n3iA1 THR 1080 HG23 -0.03 0.02 -0.38 -0.04 1.22 0.79 3n3iA1 PRO 1081 HA -0.02 0.12 0.38 -0.51 4.44 4.41 3n3iA1 PRO 1081 HB2 -0.01 0.02 -0.00 -0.04 2.28 2.25 3n3iA1 PRO 1081 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 3n3iA1 PRO 1081 HG2 -0.01 0.02 -0.03 -0.04 2.03 1.96 3n3iA1 PRO 1081 HG3 -0.01 0.04 -0.01 -0.04 2.03 2.01 3n3iA1 PRO 1081 HD2 -0.02 0.02 0.16 -0.04 3.68 3.80 3n3iA1 PRO 1081 HD3 -0.01 0.20 0.21 -0.04 3.65 4.01 3n3iA1 VAL 1082 H -0.02 0.12 -0.26 -0.55 8.24 7.53 3n3iA1 VAL 1082 HA -0.03 0.19 0.85 -0.75 4.13 4.39 3n3iA1 VAL 1082 HB -0.03 -0.06 -0.07 -0.04 2.12 1.92 3n3iA1 VAL 1082 HG13 -0.04 0.08 -0.01 -0.04 0.97 0.96 3n3iA1 VAL 1082 HG23 -0.02 0.00 -0.20 -0.04 0.95 0.69 3n3iA1 ASN 1083 H -0.04 0.21 0.18 -0.55 8.53 8.34 3n3iA1 ASN 1083 HA -0.04 0.19 0.84 -0.75 4.76 4.99 3n3iA1 ASN 1083 HB2 -0.04 0.08 0.28 -0.04 2.88 3.15 3n3iA1 ASN 1083 HB3 -0.05 -0.02 -0.03 -0.04 2.79 2.65 3n3iA1 ASN 1083 HD21 -0.04 -0.03 0.05 -0.04 7.03 6.98 3n3iA1 ASN 1083 HD22 -0.04 0.50 0.10 -0.04 7.74 8.27 3n3iA1 ILE 1084 H -0.05 0.69 0.22 -0.55 8.25 8.57 3n3iA1 ILE 1084 HA -0.07 0.22 0.96 -0.75 4.18 4.54 3n3iA1 ILE 1084 HB -0.05 -0.11 0.24 -0.04 1.89 1.93 3n3iA1 ILE 1084 HG12 -0.04 0.14 -0.18 -0.04 1.49 1.37 3n3iA1 ILE 1084 HG13 -0.04 -0.06 -0.06 -0.04 1.21 1.00 3n3iA1 ILE 1084 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.64 3n3iA1 ILE 1084 HD13 -0.05 0.05 -0.19 -0.04 0.88 0.65 3n3iA1 ILE 1085 H -0.10 0.65 0.13 -0.55 8.25 8.38 3n3iA1 ILE 1085 HA -0.08 0.03 0.80 -0.75 4.18 4.17 3n3iA1 ILE 1085 HB -0.20 -0.00 0.08 -0.04 1.89 1.73 3n3iA1 ILE 1085 HG12 -0.11 -0.02 -0.30 -0.04 1.49 1.03 3n3iA1 ILE 1085 HG13 -0.13 0.02 -0.28 -0.04 1.21 0.78 3n3iA1 ILE 1085 HG23 -0.14 0.02 -0.22 -0.04 0.93 0.55 3n3iA1 ILE 1085 HD13 -0.07 0.01 -0.28 -0.04 0.88 0.50 3n3iA1 GLY 1086 H -0.07 0.02 -0.10 -0.55 8.43 7.73 3n3iA1 GLY 1086 HA2 -0.09 0.28 0.29 -0.51 4.01 3.98 3n3iA1 GLY 1086 HA3 -0.06 0.04 -0.28 -0.51 4.01 3.20 3n3iA1 ARG 1087 H -0.07 0.48 0.13 -0.55 8.46 8.44 3n3iA1 ARG 1087 HA -0.12 0.02 0.25 -0.75 4.34 3.74 3n3iA1 ARG 1087 HB2 -0.06 -0.02 0.19 -0.04 1.90 1.96 3n3iA1 ARG 1087 HB3 -0.10 0.15 0.04 -0.04 1.80 1.85 3n3iA1 ARG 1087 HG2 -0.10 -0.12 0.06 -0.04 1.67 1.46 3n3iA1 ARG 1087 HG3 -0.08 0.08 0.07 -0.04 1.67 1.69 3n3iA1 ARG 1087 HD2 -0.06 0.31 0.00 -0.04 3.22 3.43 3n3iA1 ARG 1087 HD3 -0.05 0.04 0.08 -0.04 3.22 3.25 3n3iA1 ASN 1088 H -0.06 0.12 -0.32 -0.55 8.53 7.73 3n3iA1 ASN 1088 HA -0.07 0.15 0.48 -0.75 4.76 4.57 3n3iA1 ASN 1088 HB2 -0.00 0.00 0.11 -0.04 2.88 2.95 3n3iA1 ASN 1088 HB3 -0.01 0.18 0.17 -0.04 2.79 3.09 3n3iA1 ASN 1088 HD21 -0.00 0.16 0.01 -0.04 7.03 7.16 3n3iA1 ASN 1088 HD22 0.00 -0.00 -0.14 -0.04 7.74 7.56 3n3iA1 LEU 1089 H -0.06 0.07 -0.23 -0.55 8.37 7.61 3n3iA1 LEU 1089 HA -0.03 0.17 0.64 -0.75 4.35 4.38 3n3iA1 LEU 1089 HB2 -0.05 -0.01 -0.08 -0.04 1.64 1.46 3n3iA1 LEU 1089 HB3 -0.02 0.04 -0.13 -0.04 1.64 1.50 3n3iA1 LEU 1089 HG -0.02 -0.07 -0.08 -0.04 1.64 1.42 3n3iA1 LEU 1089 HD13 -0.02 0.01 -0.18 -0.04 0.93 0.70 3n3iA1 LEU 1089 HD23 0.00 0.01 -0.28 -0.04 0.89 0.58 3n3iA1 LEU 1090 H -0.10 0.53 -0.18 -0.55 8.37 8.07 3n3iA1 LEU 1090 HA 0.08 0.03 0.30 -0.75 4.35 4.01 3n3iA1 LEU 1090 HB2 -0.14 0.03 -0.01 -0.04 1.64 1.48 3n3iA1 LEU 1090 HB3 -0.08 -0.01 -0.11 -0.04 1.64 1.40 3n3iA1 LEU 1090 HG -0.22 0.18 -0.26 -0.04 1.64 1.29 3n3iA1 LEU 1090 HD13 -0.22 -0.04 -0.31 -0.04 0.93 0.31 3n3iA1 LEU 1090 HD23 -0.83 -0.03 -0.13 -0.04 0.89 -0.14 3n3iA1 THR 1091 H -0.24 0.51 -0.38 -0.55 8.28 7.63 3n3iA1 THR 1091 HA -0.52 0.02 0.41 -0.75 4.39 3.55 3n3iA1 THR 1091 HB -2.36 -0.08 0.04 -0.04 4.32 1.88 3n3iA1 THR 1091 HG23 -0.69 0.07 -0.12 -0.04 1.22 0.44 3n3iA1 GLN 1092 H -0.12 0.29 -0.48 -0.55 8.47 7.61 3n3iA1 GLN 1092 HA -0.00 0.08 0.49 -0.75 4.36 4.17 3n3iA1 GLN 1092 HB2 -0.01 0.11 0.14 -0.04 2.15 2.35 3n3iA1 GLN 1092 HB3 0.02 -0.02 0.12 -0.04 2.02 2.10 3n3iA1 GLN 1092 HG2 0.07 -0.03 0.08 -0.04 2.40 2.48 3n3iA1 GLN 1092 HG3 -0.01 0.08 0.07 -0.04 2.39 2.50 3n3iA1 GLN 1092 HE21 0.04 0.19 0.15 -0.04 6.97 7.30 3n3iA1 GLN 1092 HE22 0.03 0.03 0.07 -0.04 7.69 7.78 3n3iA1 ILE 1093 H -0.01 0.27 -0.41 -0.55 8.25 7.55 3n3iA1 ILE 1093 HA -0.09 0.19 0.79 -0.75 4.18 4.31 3n3iA1 ILE 1093 HB 0.21 -0.01 -0.04 -0.04 1.89 2.01 3n3iA1 ILE 1093 HG12 0.07 0.08 -0.24 -0.04 1.49 1.36 3n3iA1 ILE 1093 HG13 0.05 -0.02 -0.33 -0.04 1.21 0.86 3n3iA1 ILE 1093 HG23 -0.15 -0.01 0.00 -0.04 0.93 0.73 3n3iA1 ILE 1093 HD13 0.13 -0.03 -0.21 -0.04 0.88 0.73 3n3iA1 GLY 1094 H -0.08 0.19 -0.24 -0.55 8.43 7.75 3n3iA1 GLY 1094 HA2 -0.04 0.04 0.26 -0.51 4.01 3.76 3n3iA1 GLY 1094 HA3 -0.09 0.00 0.14 -0.51 4.01 3.55 3n3iA1 PHE 1095 H 0.10 0.23 -0.06 -0.55 8.34 8.06 3n3iA1 PHE 1095 HA 0.10 0.51 0.99 -0.75 4.62 5.47 3n3iA1 PHE 1095 HB2 -0.09 -0.10 0.00 -0.04 3.15 2.93 3n3iA1 PHE 1095 HB3 -0.02 -0.01 -0.07 -0.04 3.06 2.92 3n3iA1 PHE 1095 HD2 -0.05 0.08 -0.14 -0.04 7.28 7.14 3n3iA1 PHE 1095 HE2 -0.68 -0.03 -0.17 -0.04 7.38 6.46 3n3iA1 PHE 1095 HZ -0.58 -0.03 -0.19 -0.04 7.32 6.48 3n3iA1 THR 1096 H 0.17 0.59 0.35 -0.55 8.28 8.84 3n3iA1 THR 1096 HA 0.07 0.17 0.78 -0.75 4.39 4.66 3n3iA1 THR 1096 HB 0.08 0.01 0.12 -0.04 4.32 4.48 3n3iA1 THR 1096 HG23 0.07 -0.00 -0.28 -0.04 1.22 0.97 3n3iA1 LEU 1097 H 0.07 0.50 0.36 -0.55 8.37 8.76 3n3iA1 LEU 1097 HA 0.09 0.33 1.06 -0.75 4.35 5.07 3n3iA1 LEU 1097 HB2 0.09 -0.02 0.14 -0.04 1.64 1.80 3n3iA1 LEU 1097 HB3 0.24 0.05 0.01 -0.04 1.64 1.91 3n3iA1 LEU 1097 HG 0.01 -0.04 -0.15 -0.04 1.64 1.41 3n3iA1 LEU 1097 HD13 -0.09 0.00 -0.05 -0.04 0.93 0.74 3n3iA1 LEU 1097 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.67 3n3iA1 ASN 1098 H 0.01 0.27 0.36 -0.55 8.53 8.63 3n3iA1 ASN 1098 HA -0.06 0.46 0.92 -0.75 4.76 5.32 3n3iA1 ASN 1098 HB2 -0.03 -0.02 0.03 -0.04 2.88 2.82 3n3iA1 ASN 1098 HB3 -0.03 -0.08 0.04 -0.04 2.79 2.68 3n3iA1 ASN 1098 HD21 0.03 -0.02 -0.09 -0.04 7.03 6.90 3n3iA1 ASN 1098 HD22 0.02 -0.02 -0.07 -0.04 7.74 7.63 3n3iA1 PHE 1099 H 0.01 0.14 0.04 -0.55 8.34 7.98 3n3iA1 PHE 1099 HA -0.81 0.25 0.66 -0.75 4.62 3.97 3n3iA1 PHE 1099 HB2 -0.23 -0.06 0.10 -0.04 3.15 2.92 3n3iA1 PHE 1099 HB3 -0.38 0.07 0.08 -0.04 3.06 2.79 3n3iA1 PHE 1099 HD2 -0.48 0.12 0.01 -0.04 7.28 6.88 3n3iA1 PHE 1099 HE2 -0.04 -0.01 -0.12 -0.04 7.38 7.17 3n3iA1 PHE 1099 HZ 0.17 -0.08 -0.11 -0.04 7.32 7.25