============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 22 0.900 81.278 21.149 54.541 -99.200 -91.000 TRP 32 1.040 66.738 14.249 41.773 -99.200 -91.000 TRP6 32 1.020 68.645 14.538 40.404 -99.200 -91.000 PHE 54 1.000 69.206 22.321 58.083 -99.200 -91.000 HIS 62 0.900 62.009 14.951 49.516 -99.200 -91.000 HIS 74 0.900 84.959 22.113 44.142 -99.200 -91.000 HIS 84 0.900 58.828 19.189 49.396 -99.200 -91.000 TYR 86 0.840 54.413 19.700 49.217 -99.200 -91.000 HIS 89 0.900 57.039 22.919 57.843 -99.200 -91.000 TYR 93 0.840 61.029 28.028 60.507 -99.200 -91.000 HIS 96 0.900 68.116 27.281 58.713 -99.200 -91.000 HIS 133 0.900 62.735 30.893 39.572 -99.200 -91.000 PHE 147 1.000 63.459 46.643 47.132 -99.200 -91.000 TYR 154 0.840 67.186 28.388 38.154 -99.200 -91.000 TYR 174 0.840 60.647 23.716 39.096 -99.200 -91.000 HIS 181 0.900 46.307 21.824 44.040 -99.200 -91.000 TYR 182 0.840 50.764 14.730 41.696 -99.200 -91.000 HIS 205 0.900 59.017 30.703 47.297 -99.200 -91.000 HIS 237 0.900 56.102 11.477 46.653 -99.200 -91.000 PHE 262 1.000 79.514 22.884 40.049 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n3iA1 ASP 7 HA -0.05 0.03 0.24 -0.75 4.63 4.10 1n3iA1 ASP 7 HB2 -0.03 0.07 0.07 -0.04 2.71 2.78 1n3iA1 ASP 7 HB3 -0.03 -0.03 0.11 -0.04 2.70 2.71 1n3iA1 PRO 8 HA -0.07 0.09 0.43 -0.51 4.44 4.38 1n3iA1 PRO 8 HB2 -0.06 0.03 0.04 -0.04 2.28 2.26 1n3iA1 PRO 8 HB3 -0.07 0.06 0.06 -0.04 2.02 2.03 1n3iA1 PRO 8 HG2 -0.09 0.06 0.08 -0.04 2.03 2.05 1n3iA1 PRO 8 HG3 -0.12 0.02 0.06 -0.04 2.03 1.94 1n3iA1 PRO 8 HD2 -0.06 0.08 0.19 -0.04 3.68 3.85 1n3iA1 PRO 8 HD3 -0.08 0.20 0.17 -0.04 3.65 3.90 1n3iA1 ASP 9 H -0.03 0.13 -0.16 -0.55 8.40 7.79 1n3iA1 ASP 9 HA -0.01 0.14 0.39 -0.75 4.63 4.40 1n3iA1 ASP 9 HB2 -0.02 -0.06 0.08 -0.04 2.71 2.66 1n3iA1 ASP 9 HB3 -0.01 0.06 -0.06 -0.04 2.70 2.65 1n3iA1 GLU 10 H -0.01 0.13 -0.16 -0.55 8.60 8.01 1n3iA1 GLU 10 HA 0.01 0.08 0.44 -0.75 4.29 4.06 1n3iA1 GLU 10 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 1n3iA1 GLU 10 HB3 -0.01 0.12 0.06 -0.04 1.99 2.12 1n3iA1 GLU 10 HG2 -0.00 0.01 -0.03 -0.04 2.34 2.29 1n3iA1 GLU 10 HG3 0.01 -0.00 -0.17 -0.04 2.34 2.14 1n3iA1 LEU 11 H -0.01 0.41 -0.23 -0.55 8.37 7.99 1n3iA1 LEU 11 HA 0.02 0.01 0.36 -0.75 4.35 3.99 1n3iA1 LEU 11 HB2 -0.06 0.10 0.06 -0.04 1.64 1.70 1n3iA1 LEU 11 HB3 -0.01 0.09 0.07 -0.04 1.64 1.74 1n3iA1 LEU 11 HG -0.28 0.06 -0.20 -0.04 1.64 1.18 1n3iA1 LEU 11 HD13 -0.06 -0.03 -0.07 -0.04 0.93 0.73 1n3iA1 LEU 11 HD23 -0.35 -0.01 -0.05 -0.04 0.89 0.43 1n3iA1 ALA 12 H 0.07 0.50 -0.24 -0.55 8.40 8.18 1n3iA1 ALA 12 HA 0.12 0.02 0.38 -0.75 4.34 4.10 1n3iA1 ALA 12 HB3 -0.00 0.06 -0.06 -0.04 1.41 1.37 1n3iA1 ARG 13 H 0.03 0.41 -0.17 -0.55 8.46 8.18 1n3iA1 ARG 13 HA 0.02 0.10 0.43 -0.75 4.34 4.13 1n3iA1 ARG 13 HB2 0.02 0.04 0.16 -0.04 1.90 2.07 1n3iA1 ARG 13 HB3 0.01 -0.03 0.03 -0.04 1.80 1.77 1n3iA1 ARG 13 HG2 0.01 0.01 0.05 -0.04 1.67 1.69 1n3iA1 ARG 13 HG3 0.01 0.35 0.07 -0.04 1.67 2.05 1n3iA1 ARG 13 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.11 1n3iA1 ARG 13 HD3 0.00 0.02 -0.00 -0.04 3.22 3.20 1n3iA1 ARG 14 H 0.05 0.60 -0.10 -0.55 8.46 8.45 1n3iA1 ARG 14 HA 0.03 -0.00 0.42 -0.75 4.34 4.03 1n3iA1 ARG 14 HB2 0.06 0.13 0.14 -0.04 1.90 2.20 1n3iA1 ARG 14 HB3 0.04 -0.05 0.02 -0.04 1.80 1.77 1n3iA1 ARG 14 HG2 0.02 -0.06 0.03 -0.04 1.67 1.63 1n3iA1 ARG 14 HG3 0.02 0.16 0.09 -0.04 1.67 1.90 1n3iA1 ARG 14 HD2 0.01 -0.06 -0.05 -0.04 3.22 3.09 1n3iA1 ARG 14 HD3 0.02 -0.01 -0.10 -0.04 3.22 3.09 1n3iA1 ALA 15 H 0.13 0.50 -0.22 -0.55 8.40 8.26 1n3iA1 ALA 15 HA 0.12 -0.01 0.46 -0.75 4.34 4.16 1n3iA1 ALA 15 HB3 0.29 0.07 0.09 -0.04 1.41 1.81 1n3iA1 ALA 16 H 0.05 0.62 -0.15 -0.55 8.40 8.38 1n3iA1 ALA 16 HA 0.01 -0.02 0.35 -0.75 4.34 3.93 1n3iA1 ALA 16 HB3 0.02 0.06 -0.05 -0.04 1.41 1.39 1n3iA1 GLN 17 H 0.03 0.54 -0.22 -0.55 8.47 8.27 1n3iA1 GLN 17 HA 0.02 0.05 0.45 -0.75 4.36 4.12 1n3iA1 GLN 17 HB2 0.02 0.04 0.11 -0.04 2.15 2.28 1n3iA1 GLN 17 HB3 0.02 0.10 0.15 -0.04 2.02 2.25 1n3iA1 GLN 17 HG2 0.01 -0.05 -0.01 -0.04 2.40 2.31 1n3iA1 GLN 17 HG3 0.01 -0.03 -0.16 -0.04 2.39 2.17 1n3iA1 GLN 17 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1n3iA1 GLN 17 HE22 0.01 -0.04 0.01 -0.04 7.69 7.62 1n3iA1 VAL 18 H 0.02 0.51 -0.13 -0.55 8.24 8.08 1n3iA1 VAL 18 HA 0.00 -0.01 0.43 -0.75 4.13 3.79 1n3iA1 VAL 18 HB -0.00 0.15 0.17 -0.04 2.12 2.40 1n3iA1 VAL 18 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.78 1n3iA1 VAL 18 HG23 0.02 0.05 0.09 -0.04 0.95 1.06 1n3iA1 ILE 19 H -0.01 0.55 -0.19 -0.55 8.25 8.06 1n3iA1 ILE 19 HA -0.05 -0.04 0.33 -0.75 4.18 3.66 1n3iA1 ILE 19 HB -0.03 0.19 0.13 -0.04 1.89 2.14 1n3iA1 ILE 19 HG12 -0.13 -0.09 -0.07 -0.04 1.49 1.15 1n3iA1 ILE 19 HG13 -0.06 0.22 -0.00 -0.04 1.21 1.32 1n3iA1 ILE 19 HG23 -0.13 -0.01 -0.19 -0.04 0.93 0.56 1n3iA1 ILE 19 HD13 -0.07 -0.02 -0.18 -0.04 0.88 0.58 1n3iA1 ALA 20 H 0.02 0.54 -0.21 -0.55 8.40 8.20 1n3iA1 ALA 20 HA 0.07 0.22 0.41 -0.75 4.34 4.29 1n3iA1 ALA 20 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 1n3iA1 ASP 21 H 0.01 0.54 -0.17 -0.55 8.40 8.23 1n3iA1 ASP 21 HA 0.01 0.02 0.41 -0.75 4.63 4.32 1n3iA1 ASP 21 HB2 0.00 0.07 0.14 -0.04 2.71 2.88 1n3iA1 ASP 21 HB3 0.00 -0.08 0.01 -0.04 2.70 2.60 1n3iA1 ARG 22 H 0.00 0.56 -0.16 -0.55 8.46 8.31 1n3iA1 ARG 22 HA -0.00 0.09 0.64 -0.75 4.34 4.32 1n3iA1 ARG 22 HB2 -0.02 0.07 0.03 -0.04 1.90 1.94 1n3iA1 ARG 22 HB3 -0.02 -0.07 -0.01 -0.04 1.80 1.66 1n3iA1 ARG 22 HG2 -0.01 0.01 -0.03 -0.04 1.67 1.60 1n3iA1 ARG 22 HG3 -0.03 -0.04 -0.06 -0.04 1.67 1.50 1n3iA1 ARG 22 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 1n3iA1 ARG 22 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1n3iA1 THR 23 H 0.03 0.48 -0.13 -0.55 8.28 8.11 1n3iA1 THR 23 HA 0.03 0.12 0.66 -0.75 4.39 4.44 1n3iA1 THR 23 HB 0.13 -0.08 0.03 -0.04 4.32 4.36 1n3iA1 THR 23 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.12 1n3iA1 GLY 24 H 0.03 0.37 -0.28 -0.55 8.43 8.01 1n3iA1 GLY 24 HA2 0.01 0.03 0.25 -0.51 4.01 3.80 1n3iA1 GLY 24 HA3 0.01 0.05 0.44 -0.51 4.01 4.00 1n3iA1 ILE 25 H 0.06 0.09 -0.43 -0.55 8.25 7.41 1n3iA1 ILE 25 HA -0.03 0.10 0.83 -0.75 4.18 4.33 1n3iA1 ILE 25 HB -0.00 -0.02 -0.05 -0.04 1.89 1.78 1n3iA1 ILE 25 HG12 -0.06 0.01 -0.14 -0.04 1.49 1.26 1n3iA1 ILE 25 HG13 0.00 0.18 -0.37 -0.04 1.21 0.98 1n3iA1 ILE 25 HG23 -0.31 -0.06 -0.14 -0.04 0.93 0.39 1n3iA1 ILE 25 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.66 1n3iA1 GLY 26 H -0.01 0.15 0.10 -0.55 8.43 8.11 1n3iA1 GLY 26 HA2 0.02 0.05 0.34 -0.51 4.01 3.92 1n3iA1 GLY 26 HA3 0.01 -0.03 0.31 -0.51 4.01 3.79 1n3iA1 GLU 27 H -0.04 0.07 -0.24 -0.55 8.60 7.84 1n3iA1 GLU 27 HA 0.07 0.36 0.75 -0.75 4.29 4.72 1n3iA1 GLU 27 HB2 0.02 0.06 -0.17 -0.04 2.09 1.96 1n3iA1 GLU 27 HB3 -0.01 -0.15 -0.05 -0.04 1.99 1.74 1n3iA1 GLU 27 HG2 0.02 -0.04 -0.35 -0.04 2.34 1.92 1n3iA1 GLU 27 HG3 0.03 0.15 0.12 -0.04 2.34 2.60 1n3iA1 HIS 28 H 0.17 0.72 0.25 -0.55 8.41 9.01 1n3iA1 HIS 28 HA 0.02 0.09 0.89 -0.75 4.63 4.88 1n3iA1 HIS 28 HB2 0.00 0.03 -0.03 -0.04 3.26 3.22 1n3iA1 HIS 28 HB3 0.01 0.01 0.03 -0.04 3.20 3.21 1n3iA1 HIS 28 HD2 0.02 -0.09 -0.62 -0.04 6.97 6.24 1n3iA1 HIS 28 HE1 -0.00 0.05 -0.15 -0.04 7.75 7.60 1n3iA1 ASP 29 H 0.10 0.50 0.36 -0.55 8.40 8.82 1n3iA1 ASP 29 HA 0.04 0.32 0.87 -0.75 4.63 5.11 1n3iA1 ASP 29 HB2 0.10 -0.05 0.09 -0.04 2.71 2.81 1n3iA1 ASP 29 HB3 0.07 0.01 0.09 -0.04 2.70 2.83 1n3iA1 VAL 30 H 0.08 0.33 0.29 -0.55 8.24 8.39 1n3iA1 VAL 30 HA -0.02 0.19 0.96 -0.75 4.13 4.51 1n3iA1 VAL 30 HB 0.05 -0.05 -0.04 -0.04 2.12 2.04 1n3iA1 VAL 30 HG13 0.12 0.01 -0.09 -0.04 0.97 0.97 1n3iA1 VAL 30 HG23 -0.10 -0.00 -0.20 -0.04 0.95 0.60 1n3iA1 ALA 31 H -0.00 0.61 0.38 -0.55 8.40 8.84 1n3iA1 ALA 31 HA 0.00 0.30 1.05 -0.75 4.34 4.94 1n3iA1 ALA 31 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.35 1n3iA1 VAL 32 H -0.01 0.72 0.40 -0.55 8.24 8.80 1n3iA1 VAL 32 HA -0.04 0.23 1.11 -0.75 4.13 4.67 1n3iA1 VAL 32 HB -0.01 -0.04 0.06 -0.04 2.12 2.10 1n3iA1 VAL 32 HG13 -0.07 -0.01 -0.19 -0.04 0.97 0.66 1n3iA1 VAL 32 HG23 0.02 0.01 -0.24 -0.04 0.95 0.70 1n3iA1 VAL 33 H -0.10 0.66 0.36 -0.55 8.24 8.61 1n3iA1 VAL 33 HA -0.04 0.31 1.11 -0.75 4.13 4.76 1n3iA1 VAL 33 HB -0.10 -0.12 0.23 -0.04 2.12 2.09 1n3iA1 VAL 33 HG13 -0.04 0.01 -0.17 -0.04 0.97 0.73 1n3iA1 VAL 33 HG23 -0.04 0.00 -0.09 -0.04 0.95 0.78 1n3iA1 LEU 34 H -0.04 0.70 0.31 -0.55 8.37 8.80 1n3iA1 LEU 34 HA -0.27 0.07 0.69 -0.75 4.35 4.09 1n3iA1 LEU 34 HB2 0.02 -0.16 0.20 -0.04 1.64 1.66 1n3iA1 LEU 34 HB3 0.13 -0.00 -0.14 -0.04 1.64 1.58 1n3iA1 LEU 34 HG 0.00 0.05 -0.20 -0.04 1.64 1.45 1n3iA1 LEU 34 HD13 0.08 0.02 -0.10 -0.04 0.93 0.89 1n3iA1 LEU 34 HD23 0.08 0.03 -0.19 -0.04 0.89 0.77 1n3iA1 GLY 35 H -0.41 0.12 -0.07 -0.55 8.43 7.52 1n3iA1 GLY 35 HA2 0.06 0.13 0.63 -0.51 4.01 4.32 1n3iA1 GLY 35 HA3 0.05 0.04 0.30 -0.51 4.01 3.89 1n3iA1 SER 36 H 0.33 0.05 0.13 -0.55 8.46 8.43 1n3iA1 SER 36 HA 0.08 0.14 0.42 -0.75 4.49 4.37 1n3iA1 SER 36 HB2 0.33 -0.09 0.15 -0.04 3.95 4.29 1n3iA1 SER 36 HB3 0.29 0.05 -0.01 -0.04 3.93 4.22 1n3iA1 GLY 37 H 0.05 0.18 0.20 -0.55 8.43 8.32 1n3iA1 GLY 37 HA2 -0.03 0.05 0.43 -0.51 4.01 3.96 1n3iA1 GLY 37 HA3 -0.03 0.16 0.59 -0.51 4.01 4.22 1n3iA1 TRP 38 H 0.35 0.43 -0.61 -0.55 7.97 7.59 1n3iA1 TRP 38 HA -0.01 0.20 0.54 -0.75 4.62 4.59 1n3iA1 TRP 38 HB2 -0.03 0.10 -0.11 -0.04 3.23 3.14 1n3iA1 TRP 38 HB3 -0.01 0.00 -0.00 -0.04 3.23 3.18 1n3iA1 TRP 38 HD1 0.02 0.12 -0.56 -0.04 7.22 6.75 1n3iA1 TRP 38 HE1 0.03 0.30 -0.14 -0.04 10.20 10.35 1n3iA1 TRP 38 HE3 0.00 -0.02 -0.11 -0.04 7.59 7.42 1n3iA1 TRP 38 HZ2 0.02 0.01 -0.34 -0.04 7.44 7.08 1n3iA1 TRP 38 HZ3 0.01 0.10 -0.13 -0.04 7.13 7.07 1n3iA1 TRP 38 HH2 0.01 0.03 -0.15 -0.04 7.19 7.04 1n3iA1 LEU 39 H 0.08 0.07 -0.20 -0.55 8.37 7.77 1n3iA1 LEU 39 HA 0.07 0.03 0.32 -0.75 4.35 4.02 1n3iA1 LEU 39 HB2 0.02 0.21 0.09 -0.04 1.64 1.92 1n3iA1 LEU 39 HB3 0.03 0.01 0.06 -0.04 1.64 1.69 1n3iA1 LEU 39 HG 0.04 -0.02 -0.04 -0.04 1.64 1.58 1n3iA1 LEU 39 HD13 0.05 -0.02 -0.20 -0.04 0.93 0.72 1n3iA1 LEU 39 HD23 0.03 0.01 -0.33 -0.04 0.89 0.55 1n3iA1 PRO 40 HA 0.02 0.08 0.45 -0.51 4.44 4.49 1n3iA1 PRO 40 HB2 -0.02 0.04 0.05 -0.04 2.28 2.31 1n3iA1 PRO 40 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 1n3iA1 PRO 40 HG2 -0.06 0.10 -0.06 -0.04 2.03 1.97 1n3iA1 PRO 40 HG3 -0.04 0.03 0.03 -0.04 2.03 2.01 1n3iA1 PRO 40 HD2 -0.00 0.08 -0.31 -0.04 3.68 3.41 1n3iA1 PRO 40 HD3 0.00 0.05 0.01 -0.04 3.65 3.67 1n3iA1 ALA 41 H 0.07 0.48 -0.57 -0.55 8.40 7.83 1n3iA1 ALA 41 HA 0.03 0.11 0.57 -0.75 4.34 4.29 1n3iA1 ALA 41 HB3 0.14 0.03 0.01 -0.04 1.41 1.55 1n3iA1 VAL 42 H 0.07 0.39 -0.23 -0.55 8.24 7.92 1n3iA1 VAL 42 HA 0.07 0.06 0.28 -0.75 4.13 3.79 1n3iA1 VAL 42 HB 0.06 -0.01 0.10 -0.04 2.12 2.23 1n3iA1 VAL 42 HG13 0.03 0.03 -0.01 -0.04 0.97 0.98 1n3iA1 VAL 42 HG23 0.03 0.01 -0.10 -0.04 0.95 0.85 1n3iA1 ALA 43 H 0.03 0.15 -0.22 -0.55 8.40 7.81 1n3iA1 ALA 43 HA 0.02 0.15 0.38 -0.75 4.34 4.14 1n3iA1 ALA 43 HB3 0.02 0.00 0.03 -0.04 1.41 1.42 1n3iA1 ALA 44 H 0.03 0.15 -0.24 -0.55 8.40 7.78 1n3iA1 ALA 44 HA 0.02 0.04 0.32 -0.75 4.34 3.96 1n3iA1 ALA 44 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36 1n3iA1 LEU 45 H 0.04 0.29 -0.58 -0.55 8.37 7.57 1n3iA1 LEU 45 HA 0.03 -0.01 0.37 -0.75 4.35 3.98 1n3iA1 LEU 45 HB2 0.03 0.20 0.01 -0.04 1.64 1.83 1n3iA1 LEU 45 HB3 0.03 -0.07 -0.07 -0.04 1.64 1.49 1n3iA1 LEU 45 HG 0.06 0.11 0.02 -0.04 1.64 1.78 1n3iA1 LEU 45 HD13 0.04 -0.03 -0.10 -0.04 0.93 0.80 1n3iA1 LEU 45 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.76 1n3iA1 GLY 46 H 0.02 0.41 -0.26 -0.55 8.43 8.05 1n3iA1 GLY 46 HA2 0.01 -0.04 0.24 -0.51 4.01 3.71 1n3iA1 GLY 46 HA3 0.02 0.24 0.73 -0.51 4.01 4.49 1n3iA1 SER 47 H 0.01 0.13 0.14 -0.55 8.46 8.19 1n3iA1 SER 47 HA 0.01 0.13 0.69 -0.75 4.49 4.56 1n3iA1 SER 47 HB2 0.01 0.06 0.04 -0.04 3.95 4.01 1n3iA1 SER 47 HB3 0.01 -0.06 0.10 -0.04 3.93 3.94 1n3iA1 PRO 48 HA 0.03 0.20 0.64 -0.51 4.44 4.79 1n3iA1 PRO 48 HB2 0.01 -0.05 -0.07 -0.04 2.28 2.13 1n3iA1 PRO 48 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 1n3iA1 PRO 48 HG2 0.02 -0.06 0.03 -0.04 2.03 1.98 1n3iA1 PRO 48 HG3 0.02 0.10 -0.01 -0.04 2.03 2.10 1n3iA1 PRO 48 HD2 0.01 0.02 0.20 -0.04 3.68 3.87 1n3iA1 PRO 48 HD3 0.02 0.29 0.41 -0.04 3.65 4.33 1n3iA1 THR 49 H 0.03 0.55 0.41 -0.55 8.28 8.71 1n3iA1 THR 49 HA 0.01 0.12 0.76 -0.75 4.39 4.53 1n3iA1 THR 49 HB 0.01 0.00 0.13 -0.04 4.32 4.43 1n3iA1 THR 49 HG23 0.01 0.01 0.03 -0.04 1.22 1.22 1n3iA1 THR 50 H 0.02 0.19 0.17 -0.55 8.28 8.11 1n3iA1 THR 50 HA 0.01 0.16 0.66 -0.75 4.39 4.46 1n3iA1 THR 50 HB 0.03 -0.13 0.04 -0.04 4.32 4.21 1n3iA1 THR 50 HG23 -0.01 -0.00 -0.25 -0.04 1.22 0.92 1n3iA1 VAL 51 H -0.00 0.31 0.13 -0.55 8.24 8.13 1n3iA1 VAL 51 HA -0.01 0.27 0.98 -0.75 4.13 4.62 1n3iA1 VAL 51 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 1n3iA1 VAL 51 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.78 1n3iA1 VAL 51 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 1n3iA1 LEU 52 H -0.03 0.66 0.35 -0.55 8.37 8.80 1n3iA1 LEU 52 HA -0.02 0.16 0.77 -0.75 4.35 4.51 1n3iA1 LEU 52 HB2 -0.05 0.04 0.08 -0.04 1.64 1.67 1n3iA1 LEU 52 HB3 -0.03 0.06 -0.16 -0.04 1.64 1.47 1n3iA1 LEU 52 HG -0.07 0.03 -0.08 -0.04 1.64 1.48 1n3iA1 LEU 52 HD13 -0.13 -0.04 -0.39 -0.04 0.93 0.34 1n3iA1 LEU 52 HD23 -0.06 0.01 -0.17 -0.04 0.89 0.63 1n3iA1 PRO 53 HA -0.02 0.20 0.72 -0.51 4.44 4.83 1n3iA1 PRO 53 HB2 -0.02 -0.08 0.10 -0.04 2.28 2.24 1n3iA1 PRO 53 HB3 -0.01 0.08 0.14 -0.04 2.02 2.18 1n3iA1 PRO 53 HG2 -0.01 0.05 0.09 -0.04 2.03 2.12 1n3iA1 PRO 53 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1n3iA1 PRO 53 HD2 -0.03 0.11 0.22 -0.04 3.68 3.94 1n3iA1 PRO 53 HD3 -0.02 0.18 0.25 -0.04 3.65 4.01 1n3iA1 GLN 54 H -0.03 0.69 0.29 -0.55 8.47 8.88 1n3iA1 GLN 54 HA -0.30 0.06 0.28 -0.75 4.36 3.64 1n3iA1 GLN 54 HB2 0.05 0.04 -0.00 -0.04 2.15 2.20 1n3iA1 GLN 54 HB3 0.14 0.01 -0.18 -0.04 2.02 1.95 1n3iA1 GLN 54 HG2 -0.11 -0.00 -0.21 -0.04 2.40 2.04 1n3iA1 GLN 54 HG3 -0.02 -0.06 -0.60 -0.04 2.39 1.67 1n3iA1 GLN 54 HE21 0.10 0.28 -0.32 -0.04 6.97 6.99 1n3iA1 GLN 54 HE22 0.05 0.31 -0.11 -0.04 7.69 7.90 1n3iA1 ALA 55 H -0.00 0.09 -0.22 -0.55 8.40 7.72 1n3iA1 ALA 55 HA 0.06 0.21 0.25 -0.75 4.34 4.10 1n3iA1 ALA 55 HB3 0.01 -0.02 0.03 -0.04 1.41 1.40 1n3iA1 GLU 56 H -0.05 0.38 -0.60 -0.55 8.60 7.77 1n3iA1 GLU 56 HA -0.02 -0.00 0.40 -0.75 4.29 3.92 1n3iA1 GLU 56 HB2 -0.04 -0.10 0.09 -0.04 2.09 2.00 1n3iA1 GLU 56 HB3 -0.07 0.14 0.03 -0.04 1.99 2.05 1n3iA1 GLU 56 HG2 -0.03 0.01 -0.13 -0.04 2.34 2.14 1n3iA1 GLU 56 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.26 1n3iA1 LEU 57 H -0.14 0.41 -0.19 -0.55 8.37 7.90 1n3iA1 LEU 57 HA -0.03 0.08 0.48 -0.75 4.35 4.13 1n3iA1 LEU 57 HB2 -0.64 0.01 0.03 -0.04 1.64 1.00 1n3iA1 LEU 57 HB3 -0.13 0.01 0.00 -0.04 1.64 1.48 1n3iA1 LEU 57 HG -0.34 0.04 0.00 -0.04 1.64 1.30 1n3iA1 LEU 57 HD13 -0.81 -0.02 -0.09 -0.04 0.93 -0.03 1n3iA1 LEU 57 HD23 -0.14 0.00 -0.16 -0.04 0.89 0.56 1n3iA1 PRO 58 HA 0.08 0.01 0.41 -0.51 4.44 4.43 1n3iA1 PRO 58 HB2 0.12 0.01 -0.01 -0.04 2.28 2.36 1n3iA1 PRO 58 HB3 0.06 -0.02 0.04 -0.04 2.02 2.06 1n3iA1 PRO 58 HG2 0.05 0.05 -0.05 -0.04 2.03 2.04 1n3iA1 PRO 58 HG3 0.04 0.06 0.07 -0.04 2.03 2.16 1n3iA1 PRO 58 HD2 0.09 0.06 0.17 -0.04 3.68 3.96 1n3iA1 PRO 58 HD3 0.03 0.21 0.24 -0.04 3.65 4.09 1n3iA1 GLY 59 H 0.04 0.12 0.11 -0.55 8.43 8.16 1n3iA1 GLY 59 HA2 -0.08 -0.06 0.28 -0.51 4.01 3.64 1n3iA1 GLY 59 HA3 -0.56 0.10 0.40 -0.51 4.01 3.44 1n3iA1 PHE 60 H 0.36 0.55 -0.51 -0.55 8.34 8.18 1n3iA1 PHE 60 HA 0.13 0.03 0.63 -0.75 4.62 4.66 1n3iA1 PHE 60 HB2 0.05 0.36 0.00 -0.04 3.15 3.51 1n3iA1 PHE 60 HB3 0.03 -0.12 -0.36 -0.04 3.06 2.57 1n3iA1 PHE 60 HD2 0.12 0.08 -0.27 -0.04 7.28 7.17 1n3iA1 PHE 60 HE2 -0.06 -0.02 -0.11 -0.04 7.38 7.15 1n3iA1 PHE 60 HZ -0.12 0.00 -0.07 -0.04 7.32 7.10 1n3iA1 VAL 61 H -0.05 0.15 0.09 -0.55 8.24 7.89 1n3iA1 VAL 61 HA -0.12 0.12 0.49 -0.75 4.13 3.86 1n3iA1 VAL 61 HB -0.30 -0.08 0.03 -0.04 2.12 1.73 1n3iA1 VAL 61 HG13 -0.63 0.03 -0.15 -0.04 0.97 0.18 1n3iA1 VAL 61 HG23 -0.49 0.00 -0.04 -0.04 0.95 0.38 1n3iA1 PRO 62 HA 0.06 0.08 0.37 -0.51 4.44 4.44 1n3iA1 PRO 62 HB2 0.03 0.13 -0.00 -0.04 2.28 2.39 1n3iA1 PRO 62 HB3 0.03 -0.05 0.09 -0.04 2.02 2.05 1n3iA1 PRO 62 HG2 0.00 -0.03 0.06 -0.04 2.03 2.03 1n3iA1 PRO 62 HG3 0.01 0.03 0.07 -0.04 2.03 2.09 1n3iA1 PRO 62 HD2 -0.06 -0.00 0.20 -0.04 3.68 3.78 1n3iA1 PRO 62 HD3 0.00 0.29 0.19 -0.04 3.65 4.09 1n3iA1 PRO 63 HA 0.02 -0.06 0.36 -0.51 4.44 4.25 1n3iA1 PRO 63 HB2 0.12 0.10 -0.10 -0.04 2.28 2.36 1n3iA1 PRO 63 HB3 0.08 0.04 -0.01 -0.04 2.02 2.09 1n3iA1 PRO 63 HG2 0.11 0.01 -0.18 -0.04 2.03 1.93 1n3iA1 PRO 63 HG3 0.06 -0.01 -0.27 -0.04 2.03 1.77 1n3iA1 PRO 63 HD2 0.08 0.08 0.16 -0.04 3.68 3.96 1n3iA1 PRO 63 HD3 0.10 0.21 0.08 -0.04 3.65 4.00 1n3iA1 THR 64 H 0.04 -0.12 0.24 -0.55 8.28 7.90 1n3iA1 THR 64 HA 0.06 0.30 0.92 -0.75 4.39 4.91 1n3iA1 THR 64 HB 0.05 -0.04 0.04 -0.04 4.32 4.33 1n3iA1 THR 64 HG23 0.05 0.08 -0.18 -0.04 1.22 1.13 1n3iA1 ALA 65 H 0.02 -0.06 0.18 -0.55 8.40 7.99 1n3iA1 ALA 65 HA 0.03 0.05 0.47 -0.75 4.34 4.13 1n3iA1 ALA 65 HB3 -0.10 -0.00 0.10 -0.04 1.41 1.36 1n3iA1 ALA 66 H 0.14 0.05 0.18 -0.55 8.40 8.23 1n3iA1 ALA 66 HA 0.17 0.13 0.43 -0.75 4.34 4.32 1n3iA1 ALA 66 HB3 0.24 0.00 0.09 -0.04 1.41 1.70 1n3iA1 GLY 67 H 0.16 0.21 0.11 -0.55 8.43 8.36 1n3iA1 GLY 67 HA2 0.08 0.03 0.30 -0.51 4.01 3.91 1n3iA1 GLY 67 HA3 0.14 0.04 0.68 -0.51 4.01 4.36 1n3iA1 HIS 68 H 0.30 0.40 -0.20 -0.55 8.41 8.36 1n3iA1 HIS 68 HA 0.11 0.10 0.79 -0.75 4.63 4.88 1n3iA1 HIS 68 HB2 0.14 0.23 0.06 -0.04 3.26 3.64 1n3iA1 HIS 68 HB3 0.10 -0.08 0.10 -0.04 3.20 3.28 1n3iA1 HIS 68 HD2 0.25 0.19 -0.56 -0.04 6.97 6.80 1n3iA1 HIS 68 HE1 0.24 -0.05 0.01 -0.04 7.75 7.90 1n3iA1 ALA 69 H 0.08 0.13 -0.10 -0.55 8.40 7.96 1n3iA1 ALA 69 HA 0.08 0.05 0.32 -0.75 4.34 4.04 1n3iA1 ALA 69 HB3 0.05 0.01 0.03 -0.04 1.41 1.45 1n3iA1 GLY 70 H 0.10 0.31 0.05 -0.55 8.43 8.34 1n3iA1 GLY 70 HA2 0.09 0.00 0.29 -0.51 4.01 3.88 1n3iA1 GLY 70 HA3 0.07 0.10 0.51 -0.51 4.01 4.17 1n3iA1 GLU 71 H 0.04 0.30 0.13 -0.55 8.60 8.53 1n3iA1 GLU 71 HA -0.01 0.16 1.16 -0.75 4.29 4.84 1n3iA1 GLU 71 HB2 0.02 -0.10 -0.02 -0.04 2.09 1.95 1n3iA1 GLU 71 HB3 -0.00 0.08 0.01 -0.04 1.99 2.04 1n3iA1 GLU 71 HG2 0.01 0.05 -0.20 -0.04 2.34 2.16 1n3iA1 GLU 71 HG3 0.03 -0.00 -0.38 -0.04 2.34 1.94 1n3iA1 LEU 72 H -0.05 0.78 0.36 -0.55 8.37 8.92 1n3iA1 LEU 72 HA -0.04 0.29 1.04 -0.75 4.35 4.89 1n3iA1 LEU 72 HB2 -0.17 -0.04 -0.08 -0.04 1.64 1.31 1n3iA1 LEU 72 HB3 -0.13 -0.01 0.01 -0.04 1.64 1.47 1n3iA1 LEU 72 HG -0.10 0.01 -0.37 -0.04 1.64 1.14 1n3iA1 LEU 72 HD13 -0.09 0.02 -0.09 -0.04 0.93 0.74 1n3iA1 LEU 72 HD23 -0.20 0.00 -0.14 -0.04 0.89 0.51 1n3iA1 LEU 73 H -0.02 0.52 0.37 -0.55 8.37 8.69 1n3iA1 LEU 73 HA -0.01 0.35 1.15 -0.75 4.35 5.09 1n3iA1 LEU 73 HB2 0.01 -0.07 0.07 -0.04 1.64 1.61 1n3iA1 LEU 73 HB3 0.01 0.09 0.05 -0.04 1.64 1.76 1n3iA1 LEU 73 HG 0.00 0.01 -0.09 -0.04 1.64 1.52 1n3iA1 LEU 73 HD13 0.01 -0.05 -0.18 -0.04 0.93 0.67 1n3iA1 LEU 73 HD23 0.02 0.01 -0.06 -0.04 0.89 0.81 1n3iA1 SER 74 H 0.02 0.54 0.34 -0.55 8.46 8.82 1n3iA1 SER 74 HA 0.09 0.25 0.89 -0.75 4.49 4.96 1n3iA1 SER 74 HB2 0.11 0.01 -0.00 -0.04 3.95 4.02 1n3iA1 SER 74 HB3 0.09 -0.10 0.20 -0.04 3.93 4.08 1n3iA1 VAL 75 H 0.10 0.75 0.27 -0.55 8.24 8.80 1n3iA1 VAL 75 HA 0.04 0.20 0.95 -0.75 4.13 4.57 1n3iA1 VAL 75 HB 0.05 -0.05 -0.16 -0.04 2.12 1.92 1n3iA1 VAL 75 HG13 0.03 0.06 -0.58 -0.04 0.97 0.43 1n3iA1 VAL 75 HG23 0.03 -0.02 -0.42 -0.04 0.95 0.50 1n3iA1 PRO 76 HA 0.04 0.26 0.86 -0.51 4.44 5.08 1n3iA1 PRO 76 HB2 0.00 0.05 0.02 -0.04 2.28 2.32 1n3iA1 PRO 76 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 1n3iA1 PRO 76 HG2 0.01 -0.01 0.21 -0.04 2.03 2.20 1n3iA1 PRO 76 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 1n3iA1 PRO 76 HD2 0.02 0.32 0.23 -0.04 3.68 4.21 1n3iA1 PRO 76 HD3 0.02 0.05 0.10 -0.04 3.65 3.78 1n3iA1 ILE 77 H 0.07 0.50 0.14 -0.55 8.25 8.40 1n3iA1 ILE 77 HA 0.02 0.18 0.90 -0.75 4.18 4.52 1n3iA1 ILE 77 HB 0.08 -0.11 -0.01 -0.04 1.89 1.82 1n3iA1 ILE 77 HG12 0.03 0.39 -0.15 -0.04 1.49 1.72 1n3iA1 ILE 77 HG13 0.05 -0.05 -0.57 -0.04 1.21 0.60 1n3iA1 ILE 77 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 1n3iA1 ILE 77 HD13 0.03 -0.05 -0.15 -0.04 0.88 0.67 1n3iA1 GLY 78 H -0.01 0.16 0.10 -0.55 8.43 8.14 1n3iA1 GLY 78 HA2 -0.04 0.03 0.36 -0.51 4.01 3.85 1n3iA1 GLY 78 HA3 -0.05 0.07 0.57 -0.51 4.01 4.09 1n3iA1 ALA 79 H -0.32 0.19 0.23 -0.55 8.40 7.95 1n3iA1 ALA 79 HA -0.11 0.15 0.68 -0.75 4.34 4.31 1n3iA1 ALA 79 HB3 -0.21 -0.01 0.10 -0.04 1.41 1.26 1n3iA1 HIS 80 H -0.14 0.49 -0.20 -0.55 8.41 8.02 1n3iA1 HIS 80 HA 0.01 0.17 0.84 -0.75 4.63 4.90 1n3iA1 HIS 80 HB2 0.04 0.08 -0.03 -0.04 3.26 3.32 1n3iA1 HIS 80 HB3 0.06 -0.10 -0.02 -0.04 3.20 3.09 1n3iA1 HIS 80 HD2 0.03 0.16 -0.03 -0.04 6.97 7.09 1n3iA1 HIS 80 HE1 0.08 0.04 -0.06 -0.04 7.75 7.77 1n3iA1 ARG 81 H 0.10 0.15 0.20 -0.55 8.46 8.36 1n3iA1 ARG 81 HA 0.02 0.16 0.71 -0.75 4.34 4.48 1n3iA1 ARG 81 HB2 -0.14 -0.03 0.30 -0.04 1.90 1.99 1n3iA1 ARG 81 HB3 -0.38 0.02 0.02 -0.04 1.80 1.43 1n3iA1 ARG 81 HG2 -0.05 0.00 -0.12 -0.04 1.67 1.46 1n3iA1 ARG 81 HG3 -0.16 0.05 0.02 -0.04 1.67 1.54 1n3iA1 ARG 81 HD2 -0.11 -0.01 -0.08 -0.04 3.22 2.99 1n3iA1 ARG 81 HD3 -0.03 0.04 -0.06 -0.04 3.22 3.13 1n3iA1 VAL 82 H 0.12 0.82 0.23 -0.55 8.24 8.86 1n3iA1 VAL 82 HA 0.14 0.20 1.12 -0.75 4.13 4.83 1n3iA1 VAL 82 HB 0.08 0.07 0.03 -0.04 2.12 2.25 1n3iA1 VAL 82 HG13 0.05 -0.02 -0.37 -0.04 0.97 0.59 1n3iA1 VAL 82 HG23 0.10 -0.01 -0.21 -0.04 0.95 0.79 1n3iA1 LEU 83 H 0.06 0.70 0.44 -0.55 8.37 9.02 1n3iA1 LEU 83 HA -0.08 0.24 0.87 -0.75 4.35 4.63 1n3iA1 LEU 83 HB2 -0.06 -0.04 0.28 -0.04 1.64 1.78 1n3iA1 LEU 83 HB3 -0.11 -0.03 0.00 -0.04 1.64 1.46 1n3iA1 LEU 83 HG -0.40 -0.01 -0.04 -0.04 1.64 1.15 1n3iA1 LEU 83 HD13 -0.14 0.00 -0.05 -0.04 0.93 0.71 1n3iA1 LEU 83 HD23 -0.65 0.02 -0.09 -0.04 0.89 0.13 1n3iA1 VAL 84 H -0.02 0.86 0.38 -0.55 8.24 8.92 1n3iA1 VAL 84 HA -0.00 0.18 1.11 -0.75 4.13 4.67 1n3iA1 VAL 84 HB 0.01 -0.08 0.16 -0.04 2.12 2.17 1n3iA1 VAL 84 HG13 0.02 -0.02 -0.20 -0.04 0.97 0.73 1n3iA1 VAL 84 HG23 0.03 0.05 -0.22 -0.04 0.95 0.76 1n3iA1 LEU 85 H -0.01 0.83 0.34 -0.55 8.37 8.99 1n3iA1 LEU 85 HA 0.02 0.20 0.87 -0.75 4.35 4.69 1n3iA1 LEU 85 HB2 0.01 -0.05 0.24 -0.04 1.64 1.80 1n3iA1 LEU 85 HB3 0.06 0.08 0.11 -0.04 1.64 1.84 1n3iA1 LEU 85 HG 0.01 -0.02 -0.18 -0.04 1.64 1.42 1n3iA1 LEU 85 HD13 0.04 -0.01 -0.14 -0.04 0.93 0.77 1n3iA1 LEU 85 HD23 0.16 0.02 -0.05 -0.04 0.89 0.98 1n3iA1 ALA 86 H 0.02 0.67 0.23 -0.55 8.40 8.77 1n3iA1 ALA 86 HA 0.03 0.00 0.69 -0.75 4.34 4.30 1n3iA1 ALA 86 HB3 0.03 -0.02 0.13 -0.04 1.41 1.51 1n3iA1 GLY 87 H 0.04 0.41 0.30 -0.55 8.43 8.62 1n3iA1 GLY 87 HA2 0.19 0.02 0.46 -0.51 4.01 4.17 1n3iA1 GLY 87 HA3 0.19 -0.05 0.81 -0.51 4.01 4.44 1n3iA1 ARG 88 H 0.61 0.17 0.22 -0.55 8.46 8.90 1n3iA1 ARG 88 HA 0.01 0.23 0.71 -0.75 4.34 4.54 1n3iA1 ARG 88 HB2 -0.14 0.06 0.16 -0.04 1.90 1.94 1n3iA1 ARG 88 HB3 -0.00 0.08 -0.14 -0.04 1.80 1.69 1n3iA1 ARG 88 HG2 0.18 -0.03 -0.06 -0.04 1.67 1.73 1n3iA1 ARG 88 HG3 -0.36 -0.06 -0.19 -0.04 1.67 1.02 1n3iA1 ARG 88 HD2 -0.07 -0.14 -0.04 -0.04 3.22 2.94 1n3iA1 ARG 88 HD3 -0.34 0.20 -0.00 -0.04 3.22 3.04 1n3iA1 ILE 89 H -0.15 0.23 0.19 -0.55 8.25 7.96 1n3iA1 ILE 89 HA -0.13 0.09 0.90 -0.75 4.18 4.28 1n3iA1 ILE 89 HB -0.02 -0.03 0.05 -0.04 1.89 1.85 1n3iA1 ILE 89 HG12 -0.10 0.05 0.05 -0.04 1.49 1.45 1n3iA1 ILE 89 HG13 -0.09 -0.11 -0.28 -0.04 1.21 0.69 1n3iA1 ILE 89 HG23 -0.07 0.01 -0.23 -0.04 0.93 0.60 1n3iA1 ILE 89 HD13 -0.10 0.03 -0.34 -0.04 0.88 0.42 1n3iA1 HIS 90 H -0.06 0.20 0.19 -0.55 8.41 8.19 1n3iA1 HIS 90 HA -0.18 0.22 1.00 -0.75 4.63 4.91 1n3iA1 HIS 90 HB2 -1.63 -0.06 0.04 -0.04 3.26 1.58 1n3iA1 HIS 90 HB3 -0.70 0.14 0.20 -0.04 3.20 2.79 1n3iA1 HIS 90 HD2 0.01 0.02 -0.08 -0.04 6.97 6.87 1n3iA1 HIS 90 HE1 -0.65 0.05 -0.01 -0.04 7.75 7.09 1n3iA1 ALA 91 H -0.04 0.22 0.20 -0.55 8.40 8.23 1n3iA1 ALA 91 HA 0.00 0.16 0.39 -0.75 4.34 4.14 1n3iA1 ALA 91 HB3 0.07 0.03 0.08 -0.04 1.41 1.55 1n3iA1 TYR 92 H -0.19 0.12 -0.13 -0.55 8.29 7.53 1n3iA1 TYR 92 HA -0.02 0.15 0.35 -0.75 4.56 4.29 1n3iA1 TYR 92 HB2 -0.06 -0.00 -0.02 -0.04 3.06 2.93 1n3iA1 TYR 92 HB3 -0.05 0.35 -0.04 -0.04 2.98 3.20 1n3iA1 TYR 92 HD2 -0.07 0.16 -0.18 -0.04 7.15 7.02 1n3iA1 TYR 92 HE2 -0.24 -0.02 0.00 -0.04 6.85 6.55 1n3iA1 GLU 93 H -0.16 0.33 -0.63 -0.55 8.60 7.60 1n3iA1 GLU 93 HA 0.05 0.11 0.57 -0.75 4.29 4.27 1n3iA1 GLU 93 HB2 0.02 0.18 0.15 -0.04 2.09 2.40 1n3iA1 GLU 93 HB3 -0.01 0.04 0.14 -0.04 1.99 2.11 1n3iA1 GLU 93 HG2 0.11 0.05 0.05 -0.04 2.34 2.50 1n3iA1 GLU 93 HG3 -0.02 -0.08 -0.05 -0.04 2.34 2.15 1n3iA1 GLY 94 H -0.07 0.50 -0.35 -0.55 8.43 7.97 1n3iA1 GLY 94 HA2 -0.07 0.03 0.26 -0.51 4.01 3.72 1n3iA1 GLY 94 HA3 -0.18 0.12 0.53 -0.51 4.01 3.97 1n3iA1 HIS 95 H -0.24 0.05 -0.22 -0.55 8.41 7.46 1n3iA1 HIS 95 HA -0.01 0.12 0.57 -0.75 4.63 4.56 1n3iA1 HIS 95 HB2 0.01 -0.05 -0.08 -0.04 3.26 3.09 1n3iA1 HIS 95 HB3 0.01 -0.01 0.02 -0.04 3.20 3.18 1n3iA1 HIS 95 HD2 -0.15 0.01 -0.06 -0.04 6.97 6.72 1n3iA1 HIS 95 HE1 -0.03 -0.02 -0.03 -0.04 7.75 7.62 1n3iA1 ASP 96 H 0.23 0.14 0.17 -0.55 8.40 8.38 1n3iA1 ASP 96 HA 0.04 0.12 0.42 -0.75 4.63 4.47 1n3iA1 ASP 96 HB2 0.12 0.13 0.16 -0.04 2.71 3.08 1n3iA1 ASP 96 HB3 0.19 -0.06 0.11 -0.04 2.70 2.89 1n3iA1 LEU 97 H -0.05 0.23 0.16 -0.55 8.37 8.16 1n3iA1 LEU 97 HA -0.05 0.04 0.31 -0.75 4.35 3.90 1n3iA1 LEU 97 HB2 -0.16 0.12 0.05 -0.04 1.64 1.60 1n3iA1 LEU 97 HB3 -0.22 -0.05 0.01 -0.04 1.64 1.33 1n3iA1 LEU 97 HG -0.16 0.06 0.04 -0.04 1.64 1.53 1n3iA1 LEU 97 HD13 -0.72 0.04 -0.26 -0.04 0.93 -0.06 1n3iA1 LEU 97 HD23 -0.13 0.01 -0.06 -0.04 0.89 0.66 1n3iA1 ARG 98 H -0.12 0.06 -0.43 -0.55 8.46 7.42 1n3iA1 ARG 98 HA -0.17 0.12 0.37 -0.75 4.34 3.90 1n3iA1 ARG 98 HB2 -0.22 0.05 0.05 -0.04 1.90 1.74 1n3iA1 ARG 98 HB3 -0.38 -0.07 0.01 -0.04 1.80 1.32 1n3iA1 ARG 98 HG2 -0.69 0.05 -0.42 -0.04 1.67 0.57 1n3iA1 ARG 98 HG3 -0.30 0.01 -0.03 -0.04 1.67 1.30 1n3iA1 ARG 98 HD2 -0.66 -0.05 -0.07 -0.04 3.22 2.39 1n3iA1 ARG 98 HD3 -0.57 0.05 -0.11 -0.04 3.22 2.55 1n3iA1 TYR 99 H -0.09 0.35 -0.28 -0.55 8.29 7.72 1n3iA1 TYR 99 HA -0.12 0.20 0.60 -0.75 4.56 4.49 1n3iA1 TYR 99 HB2 -0.07 0.04 0.01 -0.04 3.06 3.00 1n3iA1 TYR 99 HB3 -0.17 0.02 0.02 -0.04 2.98 2.80 1n3iA1 TYR 99 HD2 -0.11 0.09 0.05 -0.04 7.15 7.14 1n3iA1 TYR 99 HE2 -0.09 -0.00 -0.02 -0.04 6.85 6.70 1n3iA1 VAL 100 H 0.02 0.19 -0.23 -0.55 8.24 7.67 1n3iA1 VAL 100 HA -0.04 0.06 0.32 -0.75 4.13 3.72 1n3iA1 VAL 100 HB -0.02 0.04 0.04 -0.04 2.12 2.13 1n3iA1 VAL 100 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1n3iA1 VAL 100 HG23 0.03 0.02 -0.27 -0.04 0.95 0.69 1n3iA1 VAL 101 H -0.06 0.52 -0.26 -0.55 8.24 7.89 1n3iA1 VAL 101 HA -0.06 0.09 0.76 -0.75 4.13 4.17 1n3iA1 VAL 101 HB -0.05 -0.03 0.06 -0.04 2.12 2.06 1n3iA1 VAL 101 HG13 -0.01 -0.02 -0.26 -0.04 0.97 0.63 1n3iA1 VAL 101 HG23 -0.07 0.09 -0.11 -0.04 0.95 0.81 1n3iA1 HIS 102 H -0.04 0.22 -0.49 -0.55 8.41 7.55 1n3iA1 HIS 102 HA -0.17 0.00 0.36 -0.75 4.63 4.07 1n3iA1 HIS 102 HB2 -0.22 0.12 0.18 -0.04 3.26 3.31 1n3iA1 HIS 102 HB3 -0.30 0.17 0.12 -0.04 3.20 3.15 1n3iA1 HIS 102 HD2 -0.88 0.01 -0.49 -0.04 6.97 5.57 1n3iA1 HIS 102 HE1 -0.00 0.08 -0.54 -0.04 7.75 7.24 1n3iA1 PRO 103 HA -0.50 0.10 0.34 -0.51 4.44 3.87 1n3iA1 PRO 103 HB2 -0.12 -0.04 0.00 -0.04 2.28 2.08 1n3iA1 PRO 103 HB3 -0.01 0.06 0.01 -0.04 2.02 2.04 1n3iA1 PRO 103 HG2 -0.16 -0.01 0.05 -0.04 2.03 1.87 1n3iA1 PRO 103 HG3 -0.63 0.07 0.00 -0.04 2.03 1.43 1n3iA1 PRO 103 HD2 -0.16 0.14 -0.29 -0.04 3.68 3.32 1n3iA1 PRO 103 HD3 -0.22 0.30 0.04 -0.04 3.65 3.72 1n3iA1 VAL 104 H -0.14 0.17 -0.31 -0.55 8.24 7.41 1n3iA1 VAL 104 HA -0.07 0.05 0.38 -0.75 4.13 3.73 1n3iA1 VAL 104 HB -0.08 0.09 0.08 -0.04 2.12 2.17 1n3iA1 VAL 104 HG13 -0.07 0.04 -0.19 -0.04 0.97 0.71 1n3iA1 VAL 104 HG23 -0.07 -0.03 -0.04 -0.04 0.95 0.78 1n3iA1 ARG 105 H -0.15 0.42 -0.17 -0.55 8.46 8.01 1n3iA1 ARG 105 HA -0.08 0.08 0.41 -0.75 4.34 4.00 1n3iA1 ARG 105 HB2 -0.11 0.06 0.11 -0.04 1.90 1.93 1n3iA1 ARG 105 HB3 -0.06 -0.02 -0.03 -0.04 1.80 1.64 1n3iA1 ARG 105 HG2 -0.06 0.03 -0.07 -0.04 1.67 1.54 1n3iA1 ARG 105 HG3 -0.07 0.03 -0.07 -0.04 1.67 1.52 1n3iA1 ARG 105 HD2 -0.05 0.00 -0.15 -0.04 3.22 2.98 1n3iA1 ARG 105 HD3 -0.04 -0.03 -0.10 -0.04 3.22 3.00 1n3iA1 ALA 106 H -0.31 0.72 -0.12 -0.55 8.40 8.14 1n3iA1 ALA 106 HA -0.09 0.07 0.49 -0.75 4.34 4.06 1n3iA1 ALA 106 HB3 -0.20 0.01 0.01 -0.04 1.41 1.19 1n3iA1 ALA 107 H -0.07 0.51 -0.20 -0.55 8.40 8.09 1n3iA1 ALA 107 HA -0.03 0.02 0.35 -0.75 4.34 3.92 1n3iA1 ALA 107 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 1n3iA1 ARG 108 H -0.05 0.46 -0.25 -0.55 8.46 8.06 1n3iA1 ARG 108 HA -0.03 0.29 0.41 -0.75 4.34 4.26 1n3iA1 ARG 108 HB2 -0.05 -0.02 0.07 -0.04 1.90 1.86 1n3iA1 ARG 108 HB3 -0.05 0.03 0.14 -0.04 1.80 1.88 1n3iA1 ARG 108 HG2 -0.04 -0.02 -0.01 -0.04 1.67 1.56 1n3iA1 ARG 108 HG3 -0.03 -0.06 -0.25 -0.04 1.67 1.29 1n3iA1 ARG 108 HD2 -0.03 0.21 0.02 -0.04 3.22 3.37 1n3iA1 ARG 108 HD3 -0.04 -0.10 -0.08 -0.04 3.22 2.95 1n3iA1 ALA 109 H -0.03 0.49 -0.22 -0.55 8.40 8.10 1n3iA1 ALA 109 HA -0.01 0.02 0.40 -0.75 4.34 4.00 1n3iA1 ALA 109 HB3 -0.01 0.00 0.01 -0.04 1.41 1.37 1n3iA1 ALA 110 H -0.01 0.29 -0.56 -0.55 8.40 7.58 1n3iA1 ALA 110 HA 0.03 0.11 0.63 -0.75 4.34 4.35 1n3iA1 ALA 110 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 1n3iA1 GLY 111 H 0.01 0.46 -0.52 -0.55 8.43 7.83 1n3iA1 GLY 111 HA2 0.01 -0.04 0.28 -0.51 4.01 3.75 1n3iA1 GLY 111 HA3 0.04 0.11 0.91 -0.51 4.01 4.55 1n3iA1 ALA 112 H 0.01 0.37 -0.07 -0.55 8.40 8.17 1n3iA1 ALA 112 HA 0.01 0.08 0.18 -0.75 4.34 3.85 1n3iA1 ALA 112 HB3 -0.01 -0.04 -0.32 -0.04 1.41 1.00 1n3iA1 GLN 113 H -0.04 0.38 0.32 -0.55 8.47 8.58 1n3iA1 GLN 113 HA -0.05 0.21 0.86 -0.75 4.36 4.62 1n3iA1 GLN 113 HB2 -0.06 -0.02 0.15 -0.04 2.15 2.19 1n3iA1 GLN 113 HB3 -0.06 -0.03 0.23 -0.04 2.02 2.12 1n3iA1 GLN 113 HG2 -0.03 0.06 -0.15 -0.04 2.40 2.25 1n3iA1 GLN 113 HG3 -0.02 0.23 0.06 -0.04 2.39 2.63 1n3iA1 GLN 113 HE21 -0.01 -0.09 0.04 -0.04 6.97 6.87 1n3iA1 GLN 113 HE22 -0.01 0.07 0.07 -0.04 7.69 7.78 1n3iA1 ILE 114 H -0.08 0.21 0.08 -0.55 8.25 7.91 1n3iA1 ILE 114 HA -0.17 0.21 0.92 -0.75 4.18 4.39 1n3iA1 ILE 114 HB -0.22 0.00 0.16 -0.04 1.89 1.79 1n3iA1 ILE 114 HG12 -0.31 -0.01 0.01 -0.04 1.49 1.13 1n3iA1 ILE 114 HG13 -0.21 -0.00 -0.31 -0.04 1.21 0.65 1n3iA1 ILE 114 HG23 -0.57 -0.03 -0.25 -0.04 0.93 0.04 1n3iA1 ILE 114 HD13 -0.63 0.00 -0.04 -0.04 0.88 0.17 1n3iA1 MET 115 H -0.12 0.75 0.26 -0.55 8.47 8.82 1n3iA1 MET 115 HA -0.05 0.22 1.01 -0.75 4.52 4.95 1n3iA1 MET 115 HB2 -0.08 -0.04 0.10 -0.04 2.15 2.09 1n3iA1 MET 115 HB3 -0.06 -0.08 -0.08 -0.04 2.03 1.76 1n3iA1 MET 115 HG2 -0.08 0.06 -0.30 -0.04 2.63 2.28 1n3iA1 MET 115 HG3 -0.07 -0.05 -0.13 -0.04 2.56 2.27 1n3iA1 MET 115 HE3 -0.05 0.03 -0.19 -0.04 2.10 1.85 1n3iA1 VAL 116 H -0.02 0.83 0.36 -0.55 8.24 8.86 1n3iA1 VAL 116 HA -0.00 0.21 1.02 -0.75 4.13 4.61 1n3iA1 VAL 116 HB -0.00 -0.05 0.26 -0.04 2.12 2.28 1n3iA1 VAL 116 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.73 1n3iA1 VAL 116 HG23 0.20 0.02 -0.11 -0.04 0.95 1.01 1n3iA1 LEU 117 H -0.05 0.59 0.23 -0.55 8.37 8.60 1n3iA1 LEU 117 HA -0.14 0.10 0.99 -0.75 4.35 4.55 1n3iA1 LEU 117 HB2 -0.04 -0.04 0.10 -0.04 1.64 1.62 1n3iA1 LEU 117 HB3 -0.09 -0.07 -0.01 -0.04 1.64 1.43 1n3iA1 LEU 117 HG -0.06 0.08 -0.25 -0.04 1.64 1.36 1n3iA1 LEU 117 HD13 -0.04 -0.02 -0.17 -0.04 0.93 0.66 1n3iA1 LEU 117 HD23 -0.07 0.01 -0.15 -0.04 0.89 0.64 1n3iA1 THR 118 H -0.33 0.57 0.33 -0.55 8.28 8.30 1n3iA1 THR 118 HA -0.44 0.29 1.10 -0.75 4.39 4.58 1n3iA1 THR 118 HB -2.61 0.03 0.10 -0.04 4.32 1.81 1n3iA1 THR 118 HG23 -0.85 0.02 -0.14 -0.04 1.22 0.21 1n3iA1 ASN 119 H -0.11 0.64 0.38 -0.55 8.53 8.90 1n3iA1 ASN 119 HA 0.07 -0.06 0.57 -0.75 4.76 4.59 1n3iA1 ASN 119 HB2 0.16 -0.07 0.15 -0.04 2.88 3.08 1n3iA1 ASN 119 HB3 -0.03 0.08 -0.22 -0.04 2.79 2.58 1n3iA1 ASN 119 HD21 -0.72 -0.01 -0.29 -0.04 7.03 5.97 1n3iA1 ASN 119 HD22 -0.36 -0.04 -0.32 -0.04 7.74 6.97 1n3iA1 ALA 120 H 0.29 0.03 0.26 -0.55 8.40 8.43 1n3iA1 ALA 120 HA 0.28 0.29 0.91 -0.75 4.34 5.07 1n3iA1 ALA 120 HB3 0.23 0.08 0.10 -0.04 1.41 1.78 1n3iA1 ALA 121 H 0.16 0.55 0.31 -0.55 8.40 8.87 1n3iA1 ALA 121 HA 0.18 0.17 0.70 -0.75 4.34 4.63 1n3iA1 ALA 121 HB3 0.23 -0.01 -0.23 -0.04 1.41 1.35 1n3iA1 GLY 122 H 0.06 0.60 0.35 -0.55 8.43 8.89 1n3iA1 GLY 122 HA2 0.02 0.25 0.76 -0.51 4.01 4.53 1n3iA1 GLY 122 HA3 0.01 -0.04 0.28 -0.51 4.01 3.74 1n3iA1 GLY 123 H 0.01 0.67 0.39 -0.55 8.43 8.94 1n3iA1 GLY 123 HA2 0.02 0.16 0.77 -0.51 4.01 4.45 1n3iA1 GLY 123 HA3 0.01 0.09 0.28 -0.51 4.01 3.89 1n3iA1 LEU 124 H 0.01 0.70 0.32 -0.55 8.37 8.85 1n3iA1 LEU 124 HA -0.00 0.11 0.91 -0.75 4.35 4.62 1n3iA1 LEU 124 HB2 -0.00 0.04 -0.17 -0.04 1.64 1.47 1n3iA1 LEU 124 HB3 -0.00 0.05 -0.05 -0.04 1.64 1.59 1n3iA1 LEU 124 HG -0.01 -0.06 -0.20 -0.04 1.64 1.34 1n3iA1 LEU 124 HD13 -0.01 -0.08 -0.55 -0.04 0.93 0.25 1n3iA1 LEU 124 HD23 -0.01 0.02 -0.24 -0.04 0.89 0.61 1n3iA1 ARG 125 H 0.01 0.16 0.24 -0.55 8.46 8.31 1n3iA1 ARG 125 HA 0.00 0.13 0.70 -0.75 4.34 4.42 1n3iA1 ARG 125 HB2 0.01 0.01 0.22 -0.04 1.90 2.09 1n3iA1 ARG 125 HB3 0.01 -0.04 0.14 -0.04 1.80 1.87 1n3iA1 ARG 125 HG2 0.01 -0.12 0.01 -0.04 1.67 1.53 1n3iA1 ARG 125 HG3 0.01 0.07 0.09 -0.04 1.67 1.79 1n3iA1 ARG 125 HD2 0.01 0.04 0.03 -0.04 3.22 3.26 1n3iA1 ARG 125 HD3 0.01 -0.00 0.05 -0.04 3.22 3.24 1n3iA1 ALA 126 H 0.00 0.19 0.19 -0.55 8.40 8.24 1n3iA1 ALA 126 HA 0.00 0.10 0.28 -0.75 4.34 3.97 1n3iA1 ALA 126 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1n3iA1 ASP 127 H 0.01 -0.01 -0.43 -0.55 8.40 7.42 1n3iA1 ASP 127 HA 0.00 0.16 0.58 -0.75 4.63 4.61 1n3iA1 ASP 127 HB2 0.01 0.04 0.10 -0.04 2.71 2.81 1n3iA1 ASP 127 HB3 0.00 -0.03 0.03 -0.04 2.70 2.66 1n3iA1 LEU 128 H 0.01 0.56 -0.19 -0.55 8.37 8.20 1n3iA1 LEU 128 HA 0.01 0.10 0.66 -0.75 4.35 4.36 1n3iA1 LEU 128 HB2 0.01 0.03 0.06 -0.04 1.64 1.70 1n3iA1 LEU 128 HB3 0.02 -0.01 -0.05 -0.04 1.64 1.56 1n3iA1 LEU 128 HG 0.01 -0.07 0.01 -0.04 1.64 1.55 1n3iA1 LEU 128 HD13 0.03 -0.07 0.02 -0.04 0.93 0.87 1n3iA1 LEU 128 HD23 0.02 0.04 -0.14 -0.04 0.89 0.77 1n3iA1 GLN 129 H 0.00 0.18 0.14 -0.55 8.47 8.24 1n3iA1 GLN 129 HA -0.00 0.17 0.87 -0.75 4.36 4.64 1n3iA1 GLN 129 HB2 -0.01 0.02 -0.04 -0.04 2.15 2.08 1n3iA1 GLN 129 HB3 -0.01 -0.00 0.03 -0.04 2.02 2.00 1n3iA1 GLN 129 HG2 -0.00 0.04 -0.22 -0.04 2.40 2.18 1n3iA1 GLN 129 HG3 -0.00 0.08 -0.21 -0.04 2.39 2.22 1n3iA1 GLN 129 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.87 1n3iA1 GLN 129 HE22 -0.00 0.00 -0.05 -0.04 7.69 7.59 1n3iA1 VAL 130 H -0.01 0.11 0.07 -0.55 8.24 7.85 1n3iA1 VAL 130 HA -0.01 0.06 0.27 -0.75 4.13 3.70 1n3iA1 VAL 130 HB -0.02 0.01 0.07 -0.04 2.12 2.13 1n3iA1 VAL 130 HG13 -0.03 0.01 -0.20 -0.04 0.97 0.72 1n3iA1 VAL 130 HG23 -0.02 -0.04 -0.10 -0.04 0.95 0.76 1n3iA1 GLY 131 H -0.03 0.91 0.32 -0.55 8.43 9.08 1n3iA1 GLY 131 HA2 -0.07 0.01 0.26 -0.51 4.01 3.69 1n3iA1 GLY 131 HA3 -0.05 0.11 0.59 -0.51 4.01 4.15 1n3iA1 GLN 132 H -0.01 0.36 -0.12 -0.55 8.47 8.15 1n3iA1 GLN 132 HA -0.02 0.20 0.72 -0.75 4.36 4.51 1n3iA1 GLN 132 HB2 -0.00 -0.01 -0.01 -0.04 2.15 2.08 1n3iA1 GLN 132 HB3 0.01 0.02 0.16 -0.04 2.02 2.17 1n3iA1 GLN 132 HG2 0.02 0.10 -0.38 -0.04 2.40 2.11 1n3iA1 GLN 132 HG3 0.01 0.04 0.01 -0.04 2.39 2.42 1n3iA1 GLN 132 HE21 0.01 0.01 -0.02 -0.04 6.97 6.94 1n3iA1 GLN 132 HE22 0.02 0.04 -0.01 -0.04 7.69 7.71 1n3iA1 PRO 133 HA 0.09 0.20 0.74 -0.51 4.44 4.96 1n3iA1 PRO 133 HB2 0.12 0.02 -0.06 -0.04 2.28 2.32 1n3iA1 PRO 133 HB3 0.03 -0.01 0.01 -0.04 2.02 2.01 1n3iA1 PRO 133 HG2 0.04 0.00 0.12 -0.04 2.03 2.15 1n3iA1 PRO 133 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 1n3iA1 PRO 133 HD2 -0.00 0.07 0.26 -0.04 3.68 3.96 1n3iA1 PRO 133 HD3 -0.03 0.25 0.22 -0.04 3.65 4.05 1n3iA1 VAL 134 H 0.12 0.83 0.33 -0.55 8.24 8.97 1n3iA1 VAL 134 HA 0.05 0.25 0.92 -0.75 4.13 4.60 1n3iA1 VAL 134 HB 0.08 -0.14 -0.08 -0.04 2.12 1.94 1n3iA1 VAL 134 HG13 0.04 0.03 -0.42 -0.04 0.97 0.57 1n3iA1 VAL 134 HG23 0.05 0.03 -0.34 -0.04 0.95 0.64 1n3iA1 LEU 135 H 0.04 0.70 0.28 -0.55 8.37 8.85 1n3iA1 LEU 135 HA 0.04 0.17 0.72 -0.75 4.35 4.53 1n3iA1 LEU 135 HB2 0.03 -0.02 0.09 -0.04 1.64 1.70 1n3iA1 LEU 135 HB3 0.03 0.02 0.01 -0.04 1.64 1.66 1n3iA1 LEU 135 HG 0.05 0.03 -0.02 -0.04 1.64 1.66 1n3iA1 LEU 135 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.85 1n3iA1 LEU 135 HD23 0.07 -0.02 -0.08 -0.04 0.89 0.83 1n3iA1 ILE 136 H -0.05 0.69 0.26 -0.55 8.25 8.61 1n3iA1 ILE 136 HA -0.12 0.19 0.76 -0.75 4.18 4.26 1n3iA1 ILE 136 HB -0.39 -0.05 0.13 -0.04 1.89 1.54 1n3iA1 ILE 136 HG12 -0.09 -0.01 -0.18 -0.04 1.49 1.17 1n3iA1 ILE 136 HG13 -0.09 0.08 -0.31 -0.04 1.21 0.85 1n3iA1 ILE 136 HG23 -0.75 -0.03 -0.11 -0.04 0.93 -0.01 1n3iA1 ILE 136 HD13 -0.31 -0.03 -0.22 -0.04 0.88 0.28 1n3iA1 SER 137 H -0.09 0.44 0.32 -0.55 8.46 8.57 1n3iA1 SER 137 HA -0.02 0.19 0.63 -0.75 4.49 4.53 1n3iA1 SER 137 HB2 -0.00 0.01 0.03 -0.04 3.95 3.95 1n3iA1 SER 137 HB3 -0.01 -0.00 0.01 -0.04 3.93 3.89 1n3iA1 ASP 138 H -0.18 0.28 0.18 -0.55 8.40 8.13 1n3iA1 ASP 138 HA 0.07 0.08 0.44 -0.75 4.63 4.46 1n3iA1 ASP 138 HB2 0.01 0.11 -0.36 -0.04 2.71 2.43 1n3iA1 ASP 138 HB3 0.01 -0.02 -0.10 -0.04 2.70 2.55 1n3iA1 HIS 139 H -0.01 0.27 0.21 -0.55 8.41 8.33 1n3iA1 HIS 139 HA 0.07 0.17 0.91 -0.75 4.63 5.03 1n3iA1 HIS 139 HB2 0.24 0.06 0.11 -0.04 3.26 3.63 1n3iA1 HIS 139 HB3 0.15 -0.02 -0.22 -0.04 3.20 3.06 1n3iA1 HIS 139 HD2 0.09 -0.04 -0.61 -0.04 6.97 6.37 1n3iA1 HIS 139 HE1 0.04 0.10 -0.01 -0.04 7.75 7.83 1n3iA1 LEU 140 H 0.16 0.66 0.34 -0.55 8.37 8.98 1n3iA1 LEU 140 HA 0.15 0.19 0.85 -0.75 4.35 4.79 1n3iA1 LEU 140 HB2 0.01 -0.13 0.17 -0.04 1.64 1.66 1n3iA1 LEU 140 HB3 0.03 0.05 -0.02 -0.04 1.64 1.66 1n3iA1 LEU 140 HG 0.05 -0.07 -0.35 -0.04 1.64 1.23 1n3iA1 LEU 140 HD13 0.01 0.02 -0.22 -0.04 0.93 0.71 1n3iA1 LEU 140 HD23 0.06 0.06 -0.05 -0.04 0.89 0.91 1n3iA1 ASN 141 H 0.12 0.26 0.07 -0.55 8.53 8.44 1n3iA1 ASN 141 HA -0.13 0.05 0.76 -0.75 4.76 4.68 1n3iA1 ASN 141 HB2 -0.09 0.02 0.08 -0.04 2.88 2.86 1n3iA1 ASN 141 HB3 0.05 0.07 0.24 -0.04 2.79 3.11 1n3iA1 ASN 141 HD21 0.12 0.21 0.04 -0.04 7.03 7.37 1n3iA1 ASN 141 HD22 0.05 0.02 0.03 -0.04 7.74 7.81 1n3iA1 LEU 142 H -0.05 0.59 0.26 -0.55 8.37 8.63 1n3iA1 LEU 142 HA 0.01 0.18 0.84 -0.75 4.35 4.62 1n3iA1 LEU 142 HB2 -0.02 0.08 0.09 -0.04 1.64 1.75 1n3iA1 LEU 142 HB3 0.00 -0.01 0.18 -0.04 1.64 1.77 1n3iA1 LEU 142 HG -0.01 -0.00 -0.25 -0.04 1.64 1.34 1n3iA1 LEU 142 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.81 1n3iA1 LEU 142 HD23 0.01 0.04 -0.15 -0.04 0.89 0.75 1n3iA1 THR 143 H 0.01 0.06 -0.27 -0.55 8.28 7.53 1n3iA1 THR 143 HA 0.04 0.23 0.81 -0.75 4.39 4.71 1n3iA1 THR 143 HB 0.13 0.05 0.01 -0.04 4.32 4.46 1n3iA1 THR 143 HG23 -0.04 -0.02 -0.26 -0.04 1.22 0.86 1n3iA1 ALA 144 H 0.05 0.10 -0.07 -0.55 8.40 7.93 1n3iA1 ALA 144 HA 0.05 0.04 0.27 -0.75 4.34 3.95 1n3iA1 ALA 144 HB3 0.03 0.07 0.03 -0.04 1.41 1.51 1n3iA1 ARG 145 H 0.13 -0.05 -0.34 -0.55 8.46 7.64 1n3iA1 ARG 145 HA 0.04 0.25 0.83 -0.75 4.34 4.70 1n3iA1 ARG 145 HB2 0.12 -0.11 -0.16 -0.04 1.90 1.71 1n3iA1 ARG 145 HB3 -0.06 -0.03 0.05 -0.04 1.80 1.72 1n3iA1 ARG 145 HG2 0.02 0.07 -0.13 -0.04 1.67 1.59 1n3iA1 ARG 145 HG3 0.06 0.26 -0.43 -0.04 1.67 1.52 1n3iA1 ARG 145 HD2 0.04 0.06 -0.05 -0.04 3.22 3.22 1n3iA1 ARG 145 HD3 0.07 -0.10 -0.09 -0.04 3.22 3.06 1n3iA1 SER 146 H -0.04 0.37 0.17 -0.55 8.46 8.41 1n3iA1 SER 146 HA 0.13 0.10 0.60 -0.75 4.49 4.57 1n3iA1 SER 146 HB2 0.06 0.08 -0.11 -0.04 3.95 3.94 1n3iA1 SER 146 HB3 0.01 0.09 0.02 -0.04 3.93 4.01 1n3iA1 PRO 147 HA -0.14 0.05 0.52 -0.51 4.44 4.36 1n3iA1 PRO 147 HB2 -0.06 0.09 -0.03 -0.04 2.28 2.23 1n3iA1 PRO 147 HB3 -0.11 -0.07 -0.00 -0.04 2.02 1.79 1n3iA1 PRO 147 HG2 -0.00 0.10 -0.09 -0.04 2.03 2.00 1n3iA1 PRO 147 HG3 0.06 0.18 0.09 -0.04 2.03 2.32 1n3iA1 PRO 147 HD2 0.10 0.14 0.21 -0.04 3.68 4.09 1n3iA1 PRO 147 HD3 0.21 0.02 0.10 -0.04 3.65 3.94 1n3iA1 LEU 148 H -0.03 0.00 -0.26 -0.55 8.37 7.54 1n3iA1 LEU 148 HA -0.06 0.16 0.62 -0.75 4.35 4.32 1n3iA1 LEU 148 HB2 -0.04 -0.03 -0.02 -0.04 1.64 1.52 1n3iA1 LEU 148 HB3 -0.08 0.04 0.00 -0.04 1.64 1.57 1n3iA1 LEU 148 HG -0.01 -0.13 -0.05 -0.04 1.64 1.41 1n3iA1 LEU 148 HD13 -0.02 0.04 -0.02 -0.04 0.93 0.89 1n3iA1 LEU 148 HD23 -0.04 0.03 -0.18 -0.04 0.89 0.65 1n3iA1 VAL 149 H -0.09 0.25 0.10 -0.55 8.24 7.96 1n3iA1 VAL 149 HA -0.06 0.11 0.88 -0.75 4.13 4.30 1n3iA1 VAL 149 HB -0.05 0.00 -0.03 -0.04 2.12 2.00 1n3iA1 VAL 149 HG13 -0.06 0.01 -0.27 -0.04 0.97 0.61 1n3iA1 VAL 149 HG23 -0.07 0.02 0.07 -0.04 0.95 0.93 1n3iA1 GLY 150 H -0.08 0.13 0.06 -0.55 8.43 7.99 1n3iA1 GLY 150 HA2 -0.09 -0.03 0.40 -0.51 4.01 3.78 1n3iA1 GLY 150 HA3 -0.08 0.11 0.32 -0.51 4.01 3.85 1n3iA1 GLY 151 H -0.36 0.11 0.05 -0.55 8.43 7.68 1n3iA1 GLY 151 HA2 -0.68 0.01 0.32 -0.51 4.01 3.15 1n3iA1 GLY 151 HA3 -0.24 0.16 0.43 -0.51 4.01 3.84 1n3iA1 GLU 152 H -0.44 0.03 -0.79 -0.55 8.60 6.87 1n3iA1 GLU 152 HA -0.23 0.21 0.61 -0.75 4.29 4.13 1n3iA1 GLU 152 HB2 -0.17 -0.15 -0.01 -0.04 2.09 1.72 1n3iA1 GLU 152 HB3 -0.12 0.04 0.02 -0.04 1.99 1.89 1n3iA1 GLU 152 HG2 -0.12 0.08 -0.07 -0.04 2.34 2.19 1n3iA1 GLU 152 HG3 -0.16 0.24 -0.15 -0.04 2.34 2.23 1n3iA1 PHE 153 H -0.22 0.41 -0.10 -0.55 8.34 7.87 1n3iA1 PHE 153 HA -0.00 0.09 0.60 -0.75 4.62 4.55 1n3iA1 PHE 153 HB2 -0.00 0.05 0.15 -0.04 3.15 3.30 1n3iA1 PHE 153 HB3 -0.00 0.01 0.01 -0.04 3.06 3.03 1n3iA1 PHE 153 HD2 -0.00 0.07 -0.07 -0.04 7.28 7.24 1n3iA1 PHE 153 HE2 -0.00 0.02 -0.04 -0.04 7.38 7.32 1n3iA1 PHE 153 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.25 1n3iA1 VAL 154 H 0.06 0.26 0.00 -0.55 8.24 8.01 1n3iA1 VAL 154 HA 0.04 0.14 0.63 -0.75 4.13 4.18 1n3iA1 VAL 154 HB 0.02 -0.07 0.00 -0.04 2.12 2.03 1n3iA1 VAL 154 HG13 -0.01 0.06 -0.24 -0.04 0.97 0.73 1n3iA1 VAL 154 HG23 -0.02 0.03 -0.15 -0.04 0.95 0.77 1n3iA1 ASP 155 H 0.02 0.19 0.16 -0.55 8.40 8.23 1n3iA1 ASP 155 HA 0.02 0.03 0.55 -0.75 4.63 4.48 1n3iA1 ASP 155 HB2 0.01 0.04 0.11 -0.04 2.71 2.83 1n3iA1 ASP 155 HB3 0.00 0.08 0.16 -0.04 2.70 2.90 1n3iA1 LEU 156 H 0.01 0.12 0.14 -0.55 8.37 8.08 1n3iA1 LEU 156 HA -0.04 0.31 0.82 -0.75 4.35 4.68 1n3iA1 LEU 156 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.68 1n3iA1 LEU 156 HB3 -0.07 -0.07 0.18 -0.04 1.64 1.64 1n3iA1 LEU 156 HG 0.03 0.14 -0.13 -0.04 1.64 1.64 1n3iA1 LEU 156 HD13 0.09 -0.03 0.01 -0.04 0.93 0.95 1n3iA1 LEU 156 HD23 -0.02 0.04 -0.16 -0.04 0.89 0.72 1n3iA1 THR 157 H -0.01 0.09 -0.22 -0.55 8.28 7.59 1n3iA1 THR 157 HA -0.01 0.05 0.59 -0.75 4.39 4.26 1n3iA1 THR 157 HB -0.01 0.05 0.04 -0.04 4.32 4.36 1n3iA1 THR 157 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.15 1n3iA1 ASP 158 H -0.00 0.12 0.18 -0.55 8.40 8.15 1n3iA1 ASP 158 HA 0.01 0.07 0.29 -0.75 4.63 4.25 1n3iA1 ASP 158 HB2 -0.02 0.19 -0.17 -0.04 2.71 2.66 1n3iA1 ASP 158 HB3 -0.01 -0.04 0.16 -0.04 2.70 2.77 1n3iA1 ALA 159 H -0.04 0.19 -0.34 -0.55 8.40 7.67 1n3iA1 ALA 159 HA -0.15 0.14 0.26 -0.75 4.34 3.83 1n3iA1 ALA 159 HB3 -0.24 -0.01 0.01 -0.04 1.41 1.12 1n3iA1 TYR 160 H 0.10 0.07 -0.37 -0.55 8.29 7.55 1n3iA1 TYR 160 HA -0.04 0.23 0.82 -0.75 4.56 4.81 1n3iA1 TYR 160 HB2 -0.03 0.06 0.00 -0.04 3.06 3.05 1n3iA1 TYR 160 HB3 -0.02 0.10 0.08 -0.04 2.98 3.09 1n3iA1 TYR 160 HD2 -0.06 -0.03 -0.16 -0.04 7.15 6.86 1n3iA1 TYR 160 HE2 -0.14 -0.06 -0.19 -0.04 6.85 6.42 1n3iA1 SER 161 H -0.05 0.20 0.09 -0.55 8.46 8.16 1n3iA1 SER 161 HA -0.01 0.16 0.41 -0.75 4.49 4.29 1n3iA1 SER 161 HB2 -0.07 0.10 0.21 -0.04 3.95 4.14 1n3iA1 SER 161 HB3 -0.05 0.02 0.16 -0.04 3.93 4.01 1n3iA1 PRO 162 HA 0.03 0.12 0.51 -0.51 4.44 4.58 1n3iA1 PRO 162 HB2 0.01 0.01 0.08 -0.04 2.28 2.34 1n3iA1 PRO 162 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 1n3iA1 PRO 162 HG2 0.01 0.02 0.12 -0.04 2.03 2.14 1n3iA1 PRO 162 HG3 0.02 0.09 0.15 -0.04 2.03 2.25 1n3iA1 PRO 162 HD2 -0.00 0.07 0.25 -0.04 3.68 3.95 1n3iA1 PRO 162 HD3 0.01 0.21 0.17 -0.04 3.65 3.99 1n3iA1 ARG 163 H 0.00 0.15 -0.16 -0.55 8.46 7.90 1n3iA1 ARG 163 HA 0.02 0.09 0.38 -0.75 4.34 4.07 1n3iA1 ARG 163 HB2 -0.01 0.00 0.10 -0.04 1.90 1.96 1n3iA1 ARG 163 HB3 -0.02 0.01 0.02 -0.04 1.80 1.76 1n3iA1 ARG 163 HG2 0.02 -0.01 0.04 -0.04 1.67 1.68 1n3iA1 ARG 163 HG3 0.00 0.02 0.01 -0.04 1.67 1.66 1n3iA1 ARG 163 HD2 0.02 -0.02 -0.31 -0.04 3.22 2.87 1n3iA1 ARG 163 HD3 0.02 0.06 -0.06 -0.04 3.22 3.21 1n3iA1 LEU 164 H -0.00 0.14 -0.27 -0.55 8.37 7.69 1n3iA1 LEU 164 HA 0.10 0.11 0.40 -0.75 4.35 4.21 1n3iA1 LEU 164 HB2 0.00 0.16 0.02 -0.04 1.64 1.78 1n3iA1 LEU 164 HB3 0.04 -0.02 -0.06 -0.04 1.64 1.57 1n3iA1 LEU 164 HG -0.12 -0.08 -0.02 -0.04 1.64 1.38 1n3iA1 LEU 164 HD13 -0.27 0.02 -0.24 -0.04 0.93 0.40 1n3iA1 LEU 164 HD23 -0.40 0.02 -0.11 -0.04 0.89 0.36 1n3iA1 ARG 165 H 0.05 0.42 -0.24 -0.55 8.46 8.14 1n3iA1 ARG 165 HA 0.07 0.02 0.43 -0.75 4.34 4.11 1n3iA1 ARG 165 HB2 0.04 0.11 0.14 -0.04 1.90 2.16 1n3iA1 ARG 165 HB3 0.04 -0.03 -0.02 -0.04 1.80 1.75 1n3iA1 ARG 165 HG2 0.05 -0.08 -0.07 -0.04 1.67 1.53 1n3iA1 ARG 165 HG3 0.07 -0.06 -0.04 -0.04 1.67 1.60 1n3iA1 ARG 165 HD2 0.08 0.08 -0.05 -0.04 3.22 3.30 1n3iA1 ARG 165 HD3 0.06 0.12 -0.25 -0.04 3.22 3.11 1n3iA1 GLU 166 H 0.05 0.45 -0.25 -0.55 8.60 8.30 1n3iA1 GLU 166 HA 0.04 0.04 0.40 -0.75 4.29 4.02 1n3iA1 GLU 166 HB2 0.03 0.10 0.14 -0.04 2.09 2.32 1n3iA1 GLU 166 HB3 0.04 0.08 0.03 -0.04 1.99 2.10 1n3iA1 GLU 166 HG2 0.02 -0.02 0.01 -0.04 2.34 2.31 1n3iA1 GLU 166 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.28 1n3iA1 LEU 167 H 0.08 0.41 -0.19 -0.55 8.37 8.12 1n3iA1 LEU 167 HA 0.06 0.04 0.40 -0.75 4.35 4.10 1n3iA1 LEU 167 HB2 0.20 0.07 0.11 -0.04 1.64 1.99 1n3iA1 LEU 167 HB3 0.14 0.02 -0.06 -0.04 1.64 1.70 1n3iA1 LEU 167 HG 0.10 0.13 0.04 -0.04 1.64 1.87 1n3iA1 LEU 167 HD13 0.24 -0.01 -0.15 -0.04 0.93 0.96 1n3iA1 LEU 167 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.90 1n3iA1 ALA 168 H 0.09 0.47 -0.29 -0.55 8.40 8.14 1n3iA1 ALA 168 HA 0.04 0.01 0.38 -0.75 4.34 4.02 1n3iA1 ALA 168 HB3 0.08 0.04 0.05 -0.04 1.41 1.53 1n3iA1 ARG 169 H 0.05 0.47 -0.29 -0.55 8.46 8.13 1n3iA1 ARG 169 HA 0.03 0.14 0.20 -0.75 4.34 3.96 1n3iA1 ARG 169 HB2 0.03 0.08 0.12 -0.04 1.90 2.09 1n3iA1 ARG 169 HB3 0.02 -0.06 -0.01 -0.04 1.80 1.71 1n3iA1 ARG 169 HG2 0.03 0.06 -0.02 -0.04 1.67 1.70 1n3iA1 ARG 169 HG3 0.03 0.07 -0.00 -0.04 1.67 1.73 1n3iA1 ARG 169 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 1n3iA1 ARG 169 HD3 0.02 0.03 -0.03 -0.04 3.22 3.20 1n3iA1 GLN 170 H 0.03 0.32 -0.53 -0.55 8.47 7.74 1n3iA1 GLN 170 HA 0.02 -0.01 0.41 -0.75 4.36 4.02 1n3iA1 GLN 170 HB2 0.03 0.21 0.18 -0.04 2.15 2.53 1n3iA1 GLN 170 HB3 0.02 -0.05 -0.02 -0.04 2.02 1.93 1n3iA1 GLN 170 HG2 0.02 -0.07 0.02 -0.04 2.40 2.33 1n3iA1 GLN 170 HG3 0.03 0.08 -0.02 -0.04 2.39 2.44 1n3iA1 GLN 170 HE21 0.03 -0.03 -0.06 -0.04 6.97 6.87 1n3iA1 GLN 170 HE22 0.03 -0.02 -0.12 -0.04 7.69 7.55 1n3iA1 SER 171 H 0.02 0.31 -0.39 -0.55 8.46 7.85 1n3iA1 SER 171 HA 0.00 0.02 0.47 -0.75 4.49 4.24 1n3iA1 SER 171 HB2 -0.01 -0.01 -0.01 -0.04 3.95 3.88 1n3iA1 SER 171 HB3 0.01 0.20 0.17 -0.04 3.93 4.27 1n3iA1 ASP 172 H 0.02 0.49 -0.13 -0.55 8.40 8.23 1n3iA1 ASP 172 HA 0.01 0.15 0.69 -0.75 4.63 4.73 1n3iA1 ASP 172 HB2 0.02 0.06 -0.12 -0.04 2.71 2.63 1n3iA1 ASP 172 HB3 0.02 -0.00 0.13 -0.04 2.70 2.81 1n3iA1 PRO 173 HA 0.02 0.09 0.46 -0.51 4.44 4.50 1n3iA1 PRO 173 HB2 0.01 -0.07 -0.01 -0.04 2.28 2.18 1n3iA1 PRO 173 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 1n3iA1 PRO 173 HG2 0.01 -0.05 0.04 -0.04 2.03 1.99 1n3iA1 PRO 173 HG3 0.01 0.21 0.08 -0.04 2.03 2.30 1n3iA1 PRO 173 HD2 0.01 -0.01 0.11 -0.04 3.68 3.75 1n3iA1 PRO 173 HD3 0.01 0.28 -0.27 -0.04 3.65 3.63 1n3iA1 GLN 174 H 0.01 0.01 -0.61 -0.55 8.47 7.33 1n3iA1 GLN 174 HA 0.01 0.05 0.40 -0.75 4.36 4.06 1n3iA1 GLN 174 HB2 0.01 -0.03 0.03 -0.04 2.15 2.12 1n3iA1 GLN 174 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 1n3iA1 GLN 174 HG2 0.01 0.00 -0.12 -0.04 2.40 2.25 1n3iA1 GLN 174 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 1n3iA1 GLN 174 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1n3iA1 GLN 174 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1n3iA1 LEU 175 H 0.02 0.40 -0.12 -0.55 8.37 8.13 1n3iA1 LEU 175 HA 0.03 -0.06 0.37 -0.75 4.35 3.94 1n3iA1 LEU 175 HB2 0.03 0.06 0.03 -0.04 1.64 1.72 1n3iA1 LEU 175 HB3 0.04 -0.02 -0.04 -0.04 1.64 1.57 1n3iA1 LEU 175 HG 0.03 0.05 0.10 -0.04 1.64 1.78 1n3iA1 LEU 175 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.80 1n3iA1 LEU 175 HD23 0.05 -0.03 -0.03 -0.04 0.89 0.83 1n3iA1 ALA 176 H 0.03 0.11 0.26 -0.55 8.40 8.25 1n3iA1 ALA 176 HA 0.02 0.18 0.76 -0.75 4.34 4.54 1n3iA1 ALA 176 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 1n3iA1 GLU 177 H 0.02 0.19 0.22 -0.55 8.60 8.48 1n3iA1 GLU 177 HA 0.02 0.32 0.99 -0.75 4.29 4.85 1n3iA1 GLU 177 HB2 0.01 -0.04 0.01 -0.04 2.09 2.03 1n3iA1 GLU 177 HB3 0.00 -0.07 0.03 -0.04 1.99 1.91 1n3iA1 GLU 177 HG2 0.02 0.05 -0.17 -0.04 2.34 2.19 1n3iA1 GLU 177 HG3 0.02 0.04 -0.19 -0.04 2.34 2.17 1n3iA1 GLY 178 H -0.01 0.50 0.37 -0.55 8.43 8.74 1n3iA1 GLY 178 HA2 0.01 0.12 0.60 -0.51 4.01 4.23 1n3iA1 GLY 178 HA3 0.02 0.02 0.23 -0.51 4.01 3.77 1n3iA1 VAL 179 H 0.01 0.21 0.19 -0.55 8.24 8.10 1n3iA1 VAL 179 HA 0.00 0.18 0.79 -0.75 4.13 4.35 1n3iA1 VAL 179 HB 0.02 0.09 0.27 -0.04 2.12 2.46 1n3iA1 VAL 179 HG13 0.04 -0.01 -0.38 -0.04 0.97 0.58 1n3iA1 VAL 179 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 1n3iA1 TYR 180 H 0.10 0.61 0.39 -0.55 8.29 8.84 1n3iA1 TYR 180 HA -0.00 0.10 0.73 -0.75 4.56 4.64 1n3iA1 TYR 180 HB2 -0.05 0.04 -0.07 -0.04 3.06 2.94 1n3iA1 TYR 180 HB3 -0.04 0.02 0.12 -0.04 2.98 3.05 1n3iA1 TYR 180 HD2 0.01 -0.03 -0.29 -0.04 7.15 6.80 1n3iA1 TYR 180 HE2 0.02 0.09 -0.18 -0.04 6.85 6.74 1n3iA1 ALA 181 H -0.34 0.75 0.35 -0.55 8.40 8.62 1n3iA1 ALA 181 HA -0.09 0.13 0.96 -0.75 4.34 4.59 1n3iA1 ALA 181 HB3 -0.12 0.00 0.14 -0.04 1.41 1.40 1n3iA1 GLY 182 H -0.11 0.69 0.36 -0.55 8.43 8.83 1n3iA1 GLY 182 HA2 -0.18 0.12 0.85 -0.51 4.01 4.29 1n3iA1 GLY 182 HA3 -0.04 -0.06 0.37 -0.51 4.01 3.77 1n3iA1 LEU 183 H -0.07 0.68 0.38 -0.55 8.37 8.82 1n3iA1 LEU 183 HA -0.03 0.22 0.80 -0.75 4.35 4.59 1n3iA1 LEU 183 HB2 -0.06 0.04 0.06 -0.04 1.64 1.64 1n3iA1 LEU 183 HB3 -0.05 -0.03 0.08 -0.04 1.64 1.59 1n3iA1 LEU 183 HG -0.03 0.10 -0.01 -0.04 1.64 1.67 1n3iA1 LEU 183 HD13 -0.08 -0.03 -0.38 -0.04 0.93 0.40 1n3iA1 LEU 183 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.77 1n3iA1 PRO 184 HA 0.07 -0.00 0.50 -0.51 4.44 4.50 1n3iA1 PRO 184 HB2 0.02 0.09 0.15 -0.04 2.28 2.50 1n3iA1 PRO 184 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 1n3iA1 PRO 184 HG2 0.04 0.09 0.13 -0.04 2.03 2.25 1n3iA1 PRO 184 HG3 0.05 -0.01 0.12 -0.04 2.03 2.14 1n3iA1 PRO 184 HD2 -0.00 0.06 0.23 -0.04 3.68 3.92 1n3iA1 PRO 184 HD3 0.00 0.25 0.18 -0.04 3.65 4.04 1n3iA1 GLY 185 H -0.16 0.06 -0.02 -0.55 8.43 7.76 1n3iA1 GLY 185 HA2 -0.41 0.19 0.22 -0.51 4.01 3.50 1n3iA1 GLY 185 HA3 -0.13 0.08 0.49 -0.51 4.01 3.95 1n3iA1 PRO 186 HA -0.57 0.04 0.34 -0.51 4.44 3.74 1n3iA1 PRO 186 HB2 -0.62 -0.02 0.05 -0.04 2.28 1.65 1n3iA1 PRO 186 HB3 -1.02 0.02 0.08 -0.04 2.02 1.05 1n3iA1 PRO 186 HG2 -0.18 -0.01 -0.02 -0.04 2.03 1.78 1n3iA1 PRO 186 HG3 -0.17 0.10 0.07 -0.04 2.03 1.99 1n3iA1 PRO 186 HD2 -0.00 0.07 0.28 -0.04 3.68 3.99 1n3iA1 PRO 186 HD3 -0.02 0.19 0.26 -0.04 3.65 4.04 1n3iA1 HIS 187 H -0.23 0.16 -0.11 -0.55 8.41 7.69 1n3iA1 HIS 187 HA -0.26 0.04 0.51 -0.75 4.63 4.17 1n3iA1 HIS 187 HB2 -0.06 0.07 0.07 -0.04 3.26 3.30 1n3iA1 HIS 187 HB3 -0.09 0.01 0.08 -0.04 3.20 3.15 1n3iA1 HIS 187 HD2 -0.01 0.26 -0.25 -0.04 6.97 6.93 1n3iA1 HIS 187 HE1 -0.02 0.06 -0.04 -0.04 7.75 7.71 1n3iA1 TYR 188 H -0.04 0.08 0.15 -0.55 8.29 7.93 1n3iA1 TYR 188 HA -0.05 0.07 0.49 -0.75 4.56 4.31 1n3iA1 TYR 188 HB2 0.02 0.03 0.06 -0.04 3.06 3.12 1n3iA1 TYR 188 HB3 0.00 -0.04 0.10 -0.04 2.98 3.00 1n3iA1 TYR 188 HD2 -0.01 0.02 -0.01 -0.04 7.15 7.11 1n3iA1 TYR 188 HE2 0.02 0.00 -0.15 -0.04 6.85 6.68 1n3iA1 GLU 189 H 0.14 0.04 0.10 -0.55 8.60 8.33 1n3iA1 GLU 189 HA 0.14 0.15 0.47 -0.75 4.29 4.29 1n3iA1 GLU 189 HB2 0.05 -0.05 0.00 -0.04 2.09 2.05 1n3iA1 GLU 189 HB3 0.05 -0.01 0.03 -0.04 1.99 2.01 1n3iA1 GLU 189 HG2 0.01 0.04 -0.07 -0.04 2.34 2.29 1n3iA1 GLU 189 HG3 0.03 0.06 -0.05 -0.04 2.34 2.33 1n3iA1 THR 190 H 0.07 0.08 0.16 -0.55 8.28 8.04 1n3iA1 THR 190 HA 0.04 0.23 0.59 -0.75 4.39 4.50 1n3iA1 THR 190 HB 0.02 0.06 0.14 -0.04 4.32 4.50 1n3iA1 THR 190 HG23 0.02 0.05 0.04 -0.04 1.22 1.29 1n3iA1 PRO 191 HA 0.01 0.29 0.30 -0.51 4.44 4.53 1n3iA1 PRO 191 HB2 0.01 0.02 0.06 -0.04 2.28 2.32 1n3iA1 PRO 191 HB3 0.00 0.12 0.05 -0.04 2.02 2.15 1n3iA1 PRO 191 HG2 0.01 0.11 0.06 -0.04 2.03 2.16 1n3iA1 PRO 191 HG3 0.01 -0.03 -0.13 -0.04 2.03 1.84 1n3iA1 PRO 191 HD2 0.01 0.11 0.20 -0.04 3.68 3.96 1n3iA1 PRO 191 HD3 0.02 0.18 0.17 -0.04 3.65 3.98 1n3iA1 ALA 192 H 0.01 0.14 -0.17 -0.55 8.40 7.84 1n3iA1 ALA 192 HA 0.01 0.13 0.39 -0.75 4.34 4.12 1n3iA1 ALA 192 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1n3iA1 GLU 193 H 0.02 0.07 -0.34 -0.55 8.60 7.80 1n3iA1 GLU 193 HA 0.02 0.11 0.47 -0.75 4.29 4.13 1n3iA1 GLU 193 HB2 0.04 -0.00 0.15 -0.04 2.09 2.23 1n3iA1 GLU 193 HB3 0.03 0.04 0.02 -0.04 1.99 2.04 1n3iA1 GLU 193 HG2 0.03 0.09 0.03 -0.04 2.34 2.45 1n3iA1 GLU 193 HG3 0.03 -0.05 0.02 -0.04 2.34 2.30 1n3iA1 ILE 194 H 0.01 0.44 -0.25 -0.55 8.25 7.91 1n3iA1 ILE 194 HA 0.00 -0.02 0.39 -0.75 4.18 3.80 1n3iA1 ILE 194 HB 0.01 0.23 0.14 -0.04 1.89 2.23 1n3iA1 ILE 194 HG12 0.02 0.09 -0.11 -0.04 1.49 1.44 1n3iA1 ILE 194 HG13 0.00 0.01 -0.05 -0.04 1.21 1.13 1n3iA1 ILE 194 HG23 -0.00 0.00 -0.18 -0.04 0.93 0.71 1n3iA1 ILE 194 HD13 0.00 -0.03 -0.07 -0.04 0.88 0.74 1n3iA1 ARG 195 H 0.01 0.47 -0.14 -0.55 8.46 8.25 1n3iA1 ARG 195 HA 0.00 0.06 0.43 -0.75 4.34 4.09 1n3iA1 ARG 195 HB2 0.00 0.06 0.13 -0.04 1.90 2.06 1n3iA1 ARG 195 HB3 0.00 -0.01 0.02 -0.04 1.80 1.77 1n3iA1 ARG 195 HG2 0.00 0.00 0.00 -0.04 1.67 1.64 1n3iA1 ARG 195 HG3 0.00 0.14 0.02 -0.04 1.67 1.79 1n3iA1 ARG 195 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 1n3iA1 ARG 195 HD3 0.00 0.02 -0.04 -0.04 3.22 3.16 1n3iA1 MET 196 H 0.01 0.38 -0.32 -0.55 8.47 7.99 1n3iA1 MET 196 HA 0.01 0.04 0.43 -0.75 4.52 4.24 1n3iA1 MET 196 HB2 0.01 -0.00 0.11 -0.04 2.15 2.23 1n3iA1 MET 196 HB3 0.01 0.11 0.23 -0.04 2.03 2.34 1n3iA1 MET 196 HG2 0.01 0.00 -0.33 -0.04 2.63 2.26 1n3iA1 MET 196 HG3 0.01 -0.01 -0.01 -0.04 2.56 2.50 1n3iA1 MET 196 HE3 0.01 -0.01 0.02 -0.04 2.10 2.07 1n3iA1 LEU 197 H 0.00 0.57 -0.10 -0.55 8.37 8.30 1n3iA1 LEU 197 HA -0.00 0.00 0.37 -0.75 4.35 3.96 1n3iA1 LEU 197 HB2 -0.01 0.13 0.11 -0.04 1.64 1.83 1n3iA1 LEU 197 HB3 -0.02 -0.08 -0.02 -0.04 1.64 1.48 1n3iA1 LEU 197 HG -0.00 0.27 0.04 -0.04 1.64 1.91 1n3iA1 LEU 197 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.76 1n3iA1 LEU 197 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 1n3iA1 GLN 198 H -0.00 0.47 -0.30 -0.55 8.47 8.09 1n3iA1 GLN 198 HA 0.00 0.14 0.46 -0.75 4.36 4.21 1n3iA1 GLN 198 HB2 0.00 0.14 0.19 -0.04 2.15 2.43 1n3iA1 GLN 198 HB3 0.00 -0.04 0.00 -0.04 2.02 1.95 1n3iA1 GLN 198 HG2 0.00 0.01 0.01 -0.04 2.40 2.38 1n3iA1 GLN 198 HG3 -0.00 0.03 0.03 -0.04 2.39 2.40 1n3iA1 GLN 198 HE21 -0.00 -0.06 0.01 -0.04 6.97 6.87 1n3iA1 GLN 198 HE22 -0.00 0.27 0.09 -0.04 7.69 8.02 1n3iA1 THR 199 H 0.00 0.46 -0.15 -0.55 8.28 8.05 1n3iA1 THR 199 HA 0.00 0.02 0.43 -0.75 4.39 4.09 1n3iA1 THR 199 HB 0.00 0.14 0.19 -0.04 4.32 4.62 1n3iA1 THR 199 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.12 1n3iA1 LEU 200 H 0.00 0.32 -0.37 -0.55 8.37 7.77 1n3iA1 LEU 200 HA 0.01 0.07 0.51 -0.75 4.35 4.18 1n3iA1 LEU 200 HB2 0.00 0.04 0.08 -0.04 1.64 1.72 1n3iA1 LEU 200 HB3 0.01 -0.08 0.09 -0.04 1.64 1.63 1n3iA1 LEU 200 HG 0.01 0.31 -0.03 -0.04 1.64 1.88 1n3iA1 LEU 200 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.78 1n3iA1 LEU 200 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 1n3iA1 GLY 201 H 0.01 0.40 -0.49 -0.55 8.43 7.80 1n3iA1 GLY 201 HA2 0.01 0.04 0.24 -0.51 4.01 3.79 1n3iA1 GLY 201 HA3 0.01 0.09 0.66 -0.51 4.01 4.27 1n3iA1 ALA 202 H 0.00 0.56 0.04 -0.55 8.40 8.46 1n3iA1 ALA 202 HA 0.00 0.05 0.58 -0.75 4.34 4.22 1n3iA1 ALA 202 HB3 -0.02 -0.00 -0.05 -0.04 1.41 1.29 1n3iA1 ASP 203 H 0.01 0.60 0.41 -0.55 8.40 8.87 1n3iA1 ASP 203 HA 0.01 0.15 0.87 -0.75 4.63 4.91 1n3iA1 ASP 203 HB2 0.02 -0.04 0.13 -0.04 2.71 2.78 1n3iA1 ASP 203 HB3 0.02 -0.02 0.13 -0.04 2.70 2.79 1n3iA1 LEU 204 H 0.00 0.45 0.36 -0.55 8.37 8.64 1n3iA1 LEU 204 HA 0.02 0.34 0.91 -0.75 4.35 4.86 1n3iA1 LEU 204 HB2 0.15 -0.09 -0.11 -0.04 1.64 1.55 1n3iA1 LEU 204 HB3 0.16 -0.01 -0.11 -0.04 1.64 1.64 1n3iA1 LEU 204 HG 0.06 -0.11 -0.55 -0.04 1.64 1.00 1n3iA1 LEU 204 HD13 0.12 0.01 -0.37 -0.04 0.93 0.65 1n3iA1 LEU 204 HD23 0.08 0.02 -0.22 -0.04 0.89 0.74 1n3iA1 VAL 205 H -0.02 0.45 0.29 -0.55 8.24 8.41 1n3iA1 VAL 205 HA -0.30 0.25 1.10 -0.75 4.13 4.42 1n3iA1 VAL 205 HB -0.07 0.04 -0.11 -0.04 2.12 1.94 1n3iA1 VAL 205 HG13 -0.01 0.00 0.03 -0.04 0.97 0.95 1n3iA1 VAL 205 HG23 -0.07 0.01 -0.02 -0.04 0.95 0.83 1n3iA1 GLY 206 H -0.43 0.74 0.42 -0.55 8.43 8.60 1n3iA1 GLY 206 HA2 0.09 0.12 0.72 -0.51 4.01 4.43 1n3iA1 GLY 206 HA3 0.20 0.04 0.38 -0.51 4.01 4.11 1n3iA1 MET 207 H 0.24 0.15 0.13 -0.55 8.47 8.44 1n3iA1 MET 207 HA 0.10 0.39 1.02 -0.75 4.52 5.27 1n3iA1 MET 207 HB2 0.29 -0.06 0.10 -0.04 2.15 2.45 1n3iA1 MET 207 HB3 0.27 0.15 0.11 -0.04 2.03 2.52 1n3iA1 MET 207 HG2 -0.00 0.06 -0.33 -0.04 2.63 2.31 1n3iA1 MET 207 HG3 0.07 -0.15 -0.38 -0.04 2.56 2.06 1n3iA1 MET 207 HE3 -0.23 0.02 -0.32 -0.04 2.10 1.54 1n3iA1 SER 208 H 0.32 0.17 -0.02 -0.55 8.46 8.39 1n3iA1 SER 208 HA 0.10 0.13 0.57 -0.75 4.49 4.54 1n3iA1 SER 208 HB2 0.05 -0.03 0.21 -0.04 3.95 4.14 1n3iA1 SER 208 HB3 0.28 0.11 -0.16 -0.04 3.93 4.12 1n3iA1 THR 209 H 0.01 0.25 0.08 -0.55 8.28 8.07 1n3iA1 THR 209 HA -0.04 0.07 0.37 -0.75 4.39 4.05 1n3iA1 THR 209 HB -0.29 0.11 -0.21 -0.04 4.32 3.90 1n3iA1 THR 209 HG23 -0.09 0.03 -0.22 -0.04 1.22 0.89 1n3iA1 VAL 210 H -0.01 0.65 0.18 -0.55 8.24 8.51 1n3iA1 VAL 210 HA -0.13 0.11 0.27 -0.75 4.13 3.62 1n3iA1 VAL 210 HB -0.64 0.03 -0.02 -0.04 2.12 1.45 1n3iA1 VAL 210 HG13 -0.19 0.05 0.01 -0.04 0.97 0.80 1n3iA1 VAL 210 HG23 -0.50 0.02 -0.06 -0.04 0.95 0.37 1n3iA1 HIS 211 H -0.17 0.08 -0.30 -0.55 8.41 7.47 1n3iA1 HIS 211 HA -0.01 0.13 0.47 -0.75 4.63 4.47 1n3iA1 HIS 211 HB2 -0.02 -0.03 -0.05 -0.04 3.26 3.12 1n3iA1 HIS 211 HB3 -0.02 0.07 -0.07 -0.04 3.20 3.12 1n3iA1 HIS 211 HD2 -0.01 -0.01 -0.10 -0.04 6.97 6.82 1n3iA1 HIS 211 HE1 0.00 0.09 -0.39 -0.04 7.75 7.41 1n3iA1 GLU 212 H 0.04 0.01 -0.29 -0.55 8.60 7.81 1n3iA1 GLU 212 HA -0.01 0.09 0.37 -0.75 4.29 3.98 1n3iA1 GLU 212 HB2 -0.03 0.06 0.07 -0.04 2.09 2.16 1n3iA1 GLU 212 HB3 -0.04 0.07 0.00 -0.04 1.99 1.98 1n3iA1 GLU 212 HG2 -0.05 0.10 0.04 -0.04 2.34 2.39 1n3iA1 GLU 212 HG3 -0.02 0.06 -0.05 -0.04 2.34 2.29 1n3iA1 THR 213 H 0.01 0.50 -0.27 -0.55 8.28 7.98 1n3iA1 THR 213 HA -0.10 0.09 0.33 -0.75 4.39 3.96 1n3iA1 THR 213 HB 0.13 0.07 0.04 -0.04 4.32 4.52 1n3iA1 THR 213 HG23 -0.44 0.01 -0.21 -0.04 1.22 0.54 1n3iA1 ILE 214 H 0.06 0.34 -0.21 -0.55 8.25 7.89 1n3iA1 ILE 214 HA 0.02 0.07 0.39 -0.75 4.18 3.90 1n3iA1 ILE 214 HB 0.09 0.03 0.21 -0.04 1.89 2.18 1n3iA1 ILE 214 HG12 0.13 0.00 0.03 -0.04 1.49 1.61 1n3iA1 ILE 214 HG13 0.18 0.21 0.13 -0.04 1.21 1.68 1n3iA1 ILE 214 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 1n3iA1 ILE 214 HD13 0.14 -0.05 -0.00 -0.04 0.88 0.93 1n3iA1 ALA 215 H 0.01 0.59 -0.14 -0.55 8.40 8.31 1n3iA1 ALA 215 HA -0.03 -0.00 0.32 -0.75 4.34 3.88 1n3iA1 ALA 215 HB3 -0.03 0.00 0.04 -0.04 1.41 1.37 1n3iA1 ALA 216 H -0.05 0.54 -0.24 -0.55 8.40 8.11 1n3iA1 ALA 216 HA -0.06 0.03 0.29 -0.75 4.34 3.84 1n3iA1 ALA 216 HB3 -0.09 0.02 -0.01 -0.04 1.41 1.29 1n3iA1 ARG 217 H -0.07 0.51 -0.15 -0.55 8.46 8.19 1n3iA1 ARG 217 HA -0.07 0.19 0.46 -0.75 4.34 4.17 1n3iA1 ARG 217 HB2 -0.05 0.01 0.12 -0.04 1.90 1.94 1n3iA1 ARG 217 HB3 -0.06 -0.00 0.02 -0.04 1.80 1.72 1n3iA1 ARG 217 HG2 -0.14 0.07 0.12 -0.04 1.67 1.69 1n3iA1 ARG 217 HG3 -0.12 -0.17 0.01 -0.04 1.67 1.35 1n3iA1 ARG 217 HD2 -0.17 0.10 0.20 -0.04 3.22 3.30 1n3iA1 ARG 217 HD3 -0.10 -0.02 0.02 -0.04 3.22 3.08 1n3iA1 ALA 218 H -0.04 0.53 -0.17 -0.55 8.40 8.18 1n3iA1 ALA 218 HA -0.03 -0.03 0.39 -0.75 4.34 3.91 1n3iA1 ALA 218 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.38 1n3iA1 ALA 219 H -0.05 0.38 -0.48 -0.55 8.40 7.71 1n3iA1 ALA 219 HA -0.04 0.06 0.66 -0.75 4.34 4.27 1n3iA1 ALA 219 HB3 -0.05 -0.02 0.06 -0.04 1.41 1.37 1n3iA1 GLY 220 H -0.04 0.40 -0.45 -0.55 8.43 7.80 1n3iA1 GLY 220 HA2 -0.04 -0.01 0.30 -0.51 4.01 3.74 1n3iA1 GLY 220 HA3 -0.04 0.03 0.50 -0.51 4.01 3.99 1n3iA1 ALA 221 H -0.06 0.54 -0.01 -0.55 8.40 8.33 1n3iA1 ALA 221 HA -0.07 0.25 0.99 -0.75 4.34 4.75 1n3iA1 ALA 221 HB3 -0.07 -0.02 -0.16 -0.04 1.41 1.12 1n3iA1 GLU 222 H -0.11 0.65 0.37 -0.55 8.60 8.96 1n3iA1 GLU 222 HA -0.11 0.12 0.68 -0.75 4.29 4.22 1n3iA1 GLU 222 HB2 -0.18 0.01 0.18 -0.04 2.09 2.06 1n3iA1 GLU 222 HB3 -0.14 -0.12 0.13 -0.04 1.99 1.82 1n3iA1 GLU 222 HG2 -0.09 -0.00 0.06 -0.04 2.34 2.27 1n3iA1 GLU 222 HG3 -0.10 0.14 0.11 -0.04 2.34 2.45 1n3iA1 VAL 223 H -0.13 0.16 0.29 -0.55 8.24 8.01 1n3iA1 VAL 223 HA -0.11 0.30 1.14 -0.75 4.13 4.70 1n3iA1 VAL 223 HB -0.32 0.17 0.16 -0.04 2.12 2.09 1n3iA1 VAL 223 HG13 -0.10 -0.05 -0.23 -0.04 0.97 0.55 1n3iA1 VAL 223 HG23 -0.16 0.01 -0.22 -0.04 0.95 0.54 1n3iA1 LEU 224 H -0.03 0.77 0.38 -0.55 8.37 8.94 1n3iA1 LEU 224 HA 0.08 0.14 0.83 -0.75 4.35 4.65 1n3iA1 LEU 224 HB2 0.05 0.00 -0.07 -0.04 1.64 1.58 1n3iA1 LEU 224 HB3 0.08 -0.00 0.11 -0.04 1.64 1.78 1n3iA1 LEU 224 HG 0.08 -0.04 -0.38 -0.04 1.64 1.26 1n3iA1 LEU 224 HD13 0.10 -0.01 -0.15 -0.04 0.93 0.82 1n3iA1 LEU 224 HD23 0.25 0.01 -0.14 -0.04 0.89 0.97 1n3iA1 GLY 225 H 0.17 0.25 0.14 -0.55 8.43 8.45 1n3iA1 GLY 225 HA2 0.01 0.36 1.05 -0.51 4.01 4.93 1n3iA1 GLY 225 HA3 0.08 -0.06 0.31 -0.51 4.01 3.83 1n3iA1 VAL 226 H -0.11 0.63 0.27 -0.55 8.24 8.48 1n3iA1 VAL 226 HA 0.05 0.25 1.00 -0.75 4.13 4.67 1n3iA1 VAL 226 HB -0.12 -0.07 0.02 -0.04 2.12 1.91 1n3iA1 VAL 226 HG13 0.33 0.01 -0.24 -0.04 0.97 1.03 1n3iA1 VAL 226 HG23 0.04 0.02 -0.36 -0.04 0.95 0.61 1n3iA1 SER 227 H 0.10 0.86 0.25 -0.55 8.46 9.12 1n3iA1 SER 227 HA 0.21 0.17 0.84 -0.75 4.49 4.96 1n3iA1 SER 227 HB2 0.12 0.08 -0.06 -0.04 3.95 4.06 1n3iA1 SER 227 HB3 0.18 -0.04 -0.27 -0.04 3.93 3.76 1n3iA1 LEU 228 H 0.36 0.49 0.27 -0.55 8.37 8.95 1n3iA1 LEU 228 HA 0.09 0.24 0.78 -0.75 4.35 4.71 1n3iA1 LEU 228 HB2 -0.05 0.03 -0.07 -0.04 1.64 1.51 1n3iA1 LEU 228 HB3 0.07 -0.08 0.14 -0.04 1.64 1.72 1n3iA1 LEU 228 HG -0.11 -0.01 -0.39 -0.04 1.64 1.09 1n3iA1 LEU 228 HD13 -0.24 0.04 -0.27 -0.04 0.93 0.42 1n3iA1 LEU 228 HD23 -0.50 -0.00 -0.08 -0.04 0.89 0.27 1n3iA1 VAL 229 H 0.05 0.72 0.06 -0.55 8.24 8.52 1n3iA1 VAL 229 HA 0.06 0.17 0.52 -0.75 4.13 4.13 1n3iA1 VAL 229 HB 0.01 0.10 0.20 -0.04 2.12 2.39 1n3iA1 VAL 229 HG13 0.02 -0.05 -0.29 -0.04 0.97 0.61 1n3iA1 VAL 229 HG23 0.05 0.04 -0.10 -0.04 0.95 0.90 1n3iA1 THR 230 H 0.05 0.38 0.42 -0.55 8.28 8.58 1n3iA1 THR 230 HA -0.02 0.15 0.68 -0.75 4.39 4.45 1n3iA1 THR 230 HB 0.00 -0.02 0.19 -0.04 4.32 4.45 1n3iA1 THR 230 HG23 0.02 0.05 -0.01 -0.04 1.22 1.25 1n3iA1 ASN 231 H 0.00 0.27 0.03 -0.55 8.53 8.29 1n3iA1 ASN 231 HA -0.03 0.10 0.41 -0.75 4.76 4.49 1n3iA1 ASN 231 HB2 -0.07 0.09 0.02 -0.04 2.88 2.88 1n3iA1 ASN 231 HB3 -0.06 0.16 -0.11 -0.04 2.79 2.74 1n3iA1 ASN 231 HD21 -0.09 -0.12 -0.20 -0.04 7.03 6.58 1n3iA1 ASN 231 HD22 -0.10 0.35 -0.34 -0.04 7.74 7.61 1n3iA1 LEU 232 H -0.03 0.15 0.12 -0.55 8.37 8.06 1n3iA1 LEU 232 HA -0.01 0.12 0.68 -0.75 4.35 4.38 1n3iA1 LEU 232 HB2 -0.02 -0.09 0.08 -0.04 1.64 1.57 1n3iA1 LEU 232 HB3 -0.01 0.11 0.05 -0.04 1.64 1.75 1n3iA1 LEU 232 HG -0.02 -0.10 0.02 -0.04 1.64 1.50 1n3iA1 LEU 232 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.87 1n3iA1 LEU 232 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.76 1n3iA1 ALA 233 H -0.01 0.88 0.23 -0.55 8.40 8.95 1n3iA1 ALA 233 HA -0.03 -0.07 0.27 -0.75 4.34 3.76 1n3iA1 ALA 233 HB3 -0.01 0.00 -0.10 -0.04 1.41 1.27 1n3iA1 ALA 234 H -0.02 0.04 0.08 -0.55 8.40 7.96 1n3iA1 ALA 234 HA -0.03 0.04 0.39 -0.75 4.34 3.98 1n3iA1 ALA 234 HB3 0.01 -0.02 -0.04 -0.04 1.41 1.32 1n3iA1 GLY 235 H -0.01 0.11 0.15 -0.55 8.43 8.13 1n3iA1 GLY 235 HA2 -0.00 0.03 0.36 -0.51 4.01 3.89 1n3iA1 GLY 235 HA3 -0.00 0.12 0.59 -0.51 4.01 4.21 1n3iA1 ILE 236 H -0.01 0.48 -0.47 -0.55 8.25 7.70 1n3iA1 ILE 236 HA -0.01 0.11 0.40 -0.75 4.18 3.93 1n3iA1 ILE 236 HB -0.01 -0.00 -0.01 -0.04 1.89 1.82 1n3iA1 ILE 236 HG12 -0.00 -0.00 -0.06 -0.04 1.49 1.38 1n3iA1 ILE 236 HG13 -0.01 0.06 -0.19 -0.04 1.21 1.04 1n3iA1 ILE 236 HG23 -0.01 0.00 -0.10 -0.04 0.93 0.79 1n3iA1 ILE 236 HD13 -0.01 -0.04 0.05 -0.04 0.88 0.84 1n3iA1 THR 237 H -0.02 -0.06 -0.05 -0.55 8.28 7.61 1n3iA1 THR 237 HA -0.01 0.31 0.90 -0.75 4.39 4.84 1n3iA1 THR 237 HB -0.01 0.06 0.05 -0.04 4.32 4.37 1n3iA1 THR 237 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.11 1n3iA1 GLY 238 H -0.02 -0.11 -0.01 -0.55 8.43 7.75 1n3iA1 GLY 238 HA2 -0.01 -0.06 0.29 -0.51 4.01 3.72 1n3iA1 GLY 238 HA3 -0.01 0.25 0.63 -0.51 4.01 4.37 1n3iA1 GLU 239 H -0.02 -0.06 -0.23 -0.55 8.60 7.74 1n3iA1 GLU 239 HA -0.01 0.19 0.57 -0.75 4.29 4.28 1n3iA1 PRO 240 HA -0.02 0.02 0.56 -0.51 4.44 4.48 1n3iA1 PRO 240 HB2 0.00 0.04 -0.02 -0.04 2.28 2.27 1n3iA1 PRO 240 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1n3iA1 PRO 240 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.07 1n3iA1 PRO 240 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 1n3iA1 PRO 240 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 1n3iA1 PRO 240 HD3 -0.01 0.20 0.21 -0.04 3.65 4.01 1n3iA1 LEU 241 H -0.08 0.12 0.20 -0.55 8.37 8.07 1n3iA1 LEU 241 HA -0.14 0.17 0.75 -0.75 4.35 4.38 1n3iA1 LEU 241 HB2 -0.75 -0.04 0.03 -0.04 1.64 0.84 1n3iA1 LEU 241 HB3 -0.58 -0.01 0.02 -0.04 1.64 1.03 1n3iA1 LEU 241 HG -0.18 0.02 0.05 -0.04 1.64 1.49 1n3iA1 LEU 241 HD13 -0.40 -0.03 -0.02 -0.04 0.93 0.44 1n3iA1 LEU 241 HD23 -0.15 0.04 -0.15 -0.04 0.89 0.58 1n3iA1 SER 242 H -0.05 0.29 0.21 -0.55 8.46 8.37 1n3iA1 SER 242 HA 0.21 0.19 0.66 -0.75 4.49 4.80 1n3iA1 SER 242 HB2 0.09 0.02 0.13 -0.04 3.95 4.15 1n3iA1 SER 242 HB3 0.05 0.18 -0.22 -0.04 3.93 3.89 1n3iA1 HIS 243 H 0.26 0.26 0.16 -0.55 8.41 8.55 1n3iA1 HIS 243 HA 0.15 0.09 0.43 -0.75 4.63 4.54 1n3iA1 HIS 243 HB2 0.07 0.07 0.16 -0.04 3.26 3.52 1n3iA1 HIS 243 HB3 0.06 0.02 0.13 -0.04 3.20 3.37 1n3iA1 HIS 243 HD2 0.07 -0.01 -0.01 -0.04 6.97 6.98 1n3iA1 HIS 243 HE1 0.20 -0.04 0.02 -0.04 7.75 7.88 1n3iA1 ALA 244 H 0.09 0.12 -0.10 -0.55 8.40 7.97 1n3iA1 ALA 244 HA -0.06 0.09 0.41 -0.75 4.34 4.03 1n3iA1 ALA 244 HB3 0.02 0.04 0.05 -0.04 1.41 1.48 1n3iA1 GLU 245 H 0.01 0.08 -0.32 -0.55 8.60 7.82 1n3iA1 GLU 245 HA -0.02 0.09 0.44 -0.75 4.29 4.04 1n3iA1 GLU 245 HB2 -0.02 0.02 0.19 -0.04 2.09 2.24 1n3iA1 GLU 245 HB3 -0.03 0.08 0.05 -0.04 1.99 2.05 1n3iA1 GLU 245 HG2 -0.00 -0.12 0.02 -0.04 2.34 2.20 1n3iA1 GLU 245 HG3 -0.02 0.11 0.05 -0.04 2.34 2.44 1n3iA1 VAL 246 H -0.01 0.33 -0.14 -0.55 8.24 7.87 1n3iA1 VAL 246 HA -0.01 0.10 0.41 -0.75 4.13 3.88 1n3iA1 VAL 246 HB -0.00 0.14 0.21 -0.04 2.12 2.44 1n3iA1 VAL 246 HG13 0.11 -0.02 -0.16 -0.04 0.97 0.85 1n3iA1 VAL 246 HG23 0.10 0.02 -0.04 -0.04 0.95 0.98 1n3iA1 LEU 247 H -0.17 0.56 -0.06 -0.55 8.37 8.15 1n3iA1 LEU 247 HA -0.07 -0.06 0.44 -0.75 4.35 3.91 1n3iA1 LEU 247 HB2 -0.11 0.10 0.16 -0.04 1.64 1.75 1n3iA1 LEU 247 HB3 -0.07 -0.02 0.04 -0.04 1.64 1.55 1n3iA1 LEU 247 HG -0.61 0.16 0.03 -0.04 1.64 1.18 1n3iA1 LEU 247 HD13 -0.07 0.00 -0.18 -0.04 0.93 0.64 1n3iA1 LEU 247 HD23 -0.05 0.03 0.05 -0.04 0.89 0.87 1n3iA1 ALA 248 H -0.06 0.58 -0.10 -0.55 8.40 8.28 1n3iA1 ALA 248 HA -0.04 0.01 0.44 -0.75 4.34 4.00 1n3iA1 ALA 248 HB3 -0.03 0.01 0.12 -0.04 1.41 1.48 1n3iA1 ALA 249 H -0.05 0.67 -0.07 -0.55 8.40 8.41 1n3iA1 ALA 249 HA -0.05 0.01 0.42 -0.75 4.34 3.97 1n3iA1 ALA 249 HB3 -0.04 -0.01 0.20 -0.04 1.41 1.52 1n3iA1 GLY 250 H -0.07 0.48 -0.13 -0.55 8.43 8.16 1n3iA1 GLY 250 HA2 -0.19 0.01 0.38 -0.51 4.01 3.69 1n3iA1 GLY 250 HA3 -0.15 -0.02 0.36 -0.51 4.01 3.69 1n3iA1 ALA 251 H -0.08 0.47 -0.14 -0.55 8.40 8.10 1n3iA1 ALA 251 HA -0.09 -0.00 0.44 -0.75 4.34 3.93 1n3iA1 ALA 251 HB3 -0.05 0.03 0.14 -0.04 1.41 1.49 1n3iA1 ALA 252 H -0.08 0.41 -0.30 -0.55 8.40 7.89 1n3iA1 ALA 252 HA -0.05 0.00 0.42 -0.75 4.34 3.96 1n3iA1 ALA 252 HB3 -0.05 0.04 0.12 -0.04 1.41 1.48 1n3iA1 SER 253 H -0.14 0.45 -0.42 -0.55 8.46 7.81 1n3iA1 SER 253 HA -0.10 0.16 0.97 -0.75 4.49 4.77 1n3iA1 SER 253 HB2 -0.21 0.05 0.06 -0.04 3.95 3.81 1n3iA1 SER 253 HB3 -0.16 -0.10 0.18 -0.04 3.93 3.81 1n3iA1 ALA 254 H -0.12 0.48 -0.21 -0.55 8.40 8.01 1n3iA1 ALA 254 HA -0.19 0.01 0.31 -0.75 4.34 3.72 1n3iA1 ALA 254 HB3 -0.07 0.02 0.02 -0.04 1.41 1.33 1n3iA1 THR 255 H -0.06 0.18 -0.26 -0.55 8.28 7.59 1n3iA1 THR 255 HA -0.03 0.07 0.38 -0.75 4.39 4.05 1n3iA1 THR 255 HB -0.04 -0.01 0.07 -0.04 4.32 4.30 1n3iA1 THR 255 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.06 1n3iA1 ARG 256 H -0.06 0.16 -0.10 -0.55 8.46 7.90 1n3iA1 ARG 256 HA -0.02 0.05 0.42 -0.75 4.34 4.04 1n3iA1 ARG 256 HB2 -0.04 -0.02 0.13 -0.04 1.90 1.93 1n3iA1 ARG 256 HB3 -0.07 0.12 0.15 -0.04 1.80 1.96 1n3iA1 ARG 256 HG2 -0.02 -0.01 -0.17 -0.04 1.67 1.43 1n3iA1 ARG 256 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.65 1n3iA1 ARG 256 HD2 -0.02 -0.01 0.04 -0.04 3.22 3.18 1n3iA1 ARG 256 HD3 -0.04 0.07 0.04 -0.04 3.22 3.25 1n3iA1 MET 257 H -0.13 0.59 -0.15 -0.55 8.47 8.23 1n3iA1 MET 257 HA -0.01 0.00 0.34 -0.75 4.52 4.10 1n3iA1 MET 257 HB2 -0.28 0.06 0.08 -0.04 2.15 1.97 1n3iA1 MET 257 HB3 -0.48 -0.07 -0.08 -0.04 2.03 1.36 1n3iA1 MET 257 HG2 -1.02 -0.08 -0.09 -0.04 2.63 1.40 1n3iA1 MET 257 HG3 -0.34 0.02 -0.01 -0.04 2.56 2.19 1n3iA1 MET 257 HE3 -1.40 0.02 -0.19 -0.04 2.10 0.49 1n3iA1 GLY 258 H -0.01 0.72 0.00 -0.55 8.43 8.59 1n3iA1 GLY 258 HA2 0.11 0.04 0.40 -0.51 4.01 4.05 1n3iA1 GLY 258 HA3 0.04 0.04 0.35 -0.51 4.01 3.94 1n3iA1 ALA 259 H 0.01 0.48 -0.22 -0.55 8.40 8.13 1n3iA1 ALA 259 HA 0.01 0.05 0.38 -0.75 4.34 4.03 1n3iA1 ALA 259 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1n3iA1 LEU 260 H 0.04 0.67 -0.10 -0.55 8.37 8.43 1n3iA1 LEU 260 HA 0.02 0.01 0.36 -0.75 4.35 3.99 1n3iA1 LEU 260 HB2 0.05 0.05 0.09 -0.04 1.64 1.79 1n3iA1 LEU 260 HB3 0.11 0.09 0.15 -0.04 1.64 1.95 1n3iA1 LEU 260 HG 0.09 -0.04 -0.27 -0.04 1.64 1.38 1n3iA1 LEU 260 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1n3iA1 LEU 260 HD23 0.12 -0.02 -0.09 -0.04 0.89 0.86 1n3iA1 LEU 261 H 0.11 0.58 -0.15 -0.55 8.37 8.36 1n3iA1 LEU 261 HA 0.03 -0.05 0.33 -0.75 4.35 3.91 1n3iA1 LEU 261 HB2 0.10 0.16 0.07 -0.04 1.64 1.93 1n3iA1 LEU 261 HB3 0.05 -0.05 -0.09 -0.04 1.64 1.51 1n3iA1 LEU 261 HG 0.35 0.21 0.00 -0.04 1.64 2.16 1n3iA1 LEU 261 HD13 0.19 -0.03 -0.14 -0.04 0.93 0.91 1n3iA1 LEU 261 HD23 0.02 -0.03 -0.11 -0.04 0.89 0.73 1n3iA1 ALA 262 H 0.03 0.55 -0.20 -0.55 8.40 8.24 1n3iA1 ALA 262 HA -0.01 0.01 0.37 -0.75 4.34 3.95 1n3iA1 ALA 262 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 1n3iA1 ASP 263 H -0.01 0.56 -0.19 -0.55 8.40 8.21 1n3iA1 ASP 263 HA -0.04 0.03 0.45 -0.75 4.63 4.32 1n3iA1 ASP 263 HB2 -0.01 0.05 0.10 -0.04 2.71 2.80 1n3iA1 ASP 263 HB3 -0.02 0.04 0.10 -0.04 2.70 2.78 1n3iA1 VAL 264 H -0.07 0.66 -0.01 -0.55 8.24 8.27 1n3iA1 VAL 264 HA -0.13 0.07 0.36 -0.75 4.13 3.67 1n3iA1 VAL 264 HB -0.14 0.01 0.04 -0.04 2.12 1.99 1n3iA1 VAL 264 HG13 -0.10 -0.03 -0.23 -0.04 0.97 0.57 1n3iA1 VAL 264 HG23 -0.01 0.11 0.06 -0.04 0.95 1.07 1n3iA1 ILE 265 H -0.28 0.63 -0.13 -0.55 8.25 7.92 1n3iA1 ILE 265 HA -1.50 -0.03 0.31 -0.75 4.18 2.19 1n3iA1 ILE 265 HB -0.11 0.17 0.02 -0.04 1.89 1.93 1n3iA1 ILE 265 HG12 -0.05 -0.10 -0.06 -0.04 1.49 1.24 1n3iA1 ILE 265 HG13 -0.17 0.08 0.05 -0.04 1.21 1.12 1n3iA1 ILE 265 HG23 0.03 -0.02 -0.18 -0.04 0.93 0.72 1n3iA1 ILE 265 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.66 1n3iA1 ALA 266 H -0.13 0.40 -0.44 -0.55 8.40 7.68 1n3iA1 ALA 266 HA 0.06 -0.02 0.33 -0.75 4.34 3.96 1n3iA1 ALA 266 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 1n3iA1 ARG 267 H -0.17 0.39 -0.52 -0.55 8.46 7.61 1n3iA1 ARG 267 HA 0.03 0.04 0.54 -0.75 4.34 4.20 1n3iA1 ARG 267 HB2 -0.07 0.19 0.10 -0.04 1.90 2.08 1n3iA1 ARG 267 HB3 0.04 -0.10 0.06 -0.04 1.80 1.76 1n3iA1 ARG 267 HG2 -0.00 -0.08 -0.01 -0.04 1.67 1.53 1n3iA1 ARG 267 HG3 -0.04 0.20 0.02 -0.04 1.67 1.81 1n3iA1 ARG 267 HD2 -0.03 -0.01 -0.07 -0.04 3.22 3.07 1n3iA1 ARG 267 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.10 1n3iA1 PHE 268 H -0.08 0.36 -0.42 -0.55 8.34 7.64 1n3iA1 PHE 268 HA 0.03 0.01 0.19 -0.75 4.62 4.09 1n3iA1 PHE 268 HB2 -0.17 0.19 0.06 -0.04 3.15 3.19 1n3iA1 PHE 268 HB3 -0.12 -0.06 0.02 -0.04 3.06 2.86 1n3iA1 PHE 268 HD2 -0.09 0.01 -0.10 -0.04 7.28 7.06 1n3iA1 PHE 268 HE2 -0.03 -0.04 -0.13 -0.04 7.38 7.15 1n3iA1 PHE 268 HZ -0.02 -0.07 -0.17 -0.04 7.32 7.03