============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TYR 1 0.840 0.972 -25.102 -47.572 -99.200 -91.000 PHE 2 1.000 3.118 -22.165 -42.757 -99.200 -91.000 PHE 9 1.000 9.194 -9.934 -36.385 -99.200 -91.000 HIS 14 0.900 12.338 -3.025 -30.468 -99.200 -91.000 TRP 20 1.040 24.097 2.210 -29.272 -99.200 -91.000 TRP6 20 1.020 25.819 2.111 -27.635 -99.200 -91.000 PHE 31 1.000 13.069 13.091 -29.040 -99.200 -91.000 PHE 38 1.000 25.170 14.073 -9.508 -99.200 -91.000 PHE 42 1.000 26.662 14.218 -15.071 -99.200 -91.000 HIS 45 0.900 16.032 10.412 -22.728 -99.200 -91.000 TYR 55 0.840 17.337 7.395 -5.202 -99.200 -91.000 PHE 56 1.000 16.926 8.410 -10.286 -99.200 -91.000 TRP 68 1.040 26.942 12.731 -3.792 -99.200 -91.000 TRP6 68 1.020 25.538 10.914 -4.342 -99.200 -91.000 TYR 85 0.840 24.443 -0.875 -14.468 -99.200 -91.000 TYR 86 0.840 19.616 6.666 -20.543 -99.200 -91.000 HIS 98 0.900 36.629 5.675 -4.583 -99.200 -91.000 PHE 107 1.000 21.809 7.552 -8.135 -99.200 -91.000 PHE 115 1.000 31.416 -6.126 -11.805 -99.200 -91.000 PHE 119 1.000 37.292 -4.118 -9.233 -99.200 -91.000 HIS 125 0.900 47.853 -7.051 -0.683 -99.200 -91.000 HIS 133 0.900 35.506 -4.291 8.587 -99.200 -91.000 HIS 137 0.900 30.010 -1.613 9.630 -99.200 -91.000 TYR 138 0.840 28.742 2.841 0.490 -99.200 -91.000 PHE 154 1.000 43.423 -5.249 15.805 -99.200 -91.000 HIS 155 0.900 50.428 -9.754 13.457 -99.200 -91.000 PHE 163 1.000 43.155 0.064 14.075 -99.200 -91.000 TYR 164 0.840 46.745 3.900 15.017 -99.200 -91.000 PHE 168 1.000 33.226 4.826 20.537 -99.200 -91.000 HIS 169 0.900 30.949 3.194 13.580 -99.200 -91.000 TRP 174 1.040 38.335 -3.606 13.894 -99.200 -91.000 TRP6 174 1.020 38.323 -5.869 13.197 -99.200 -91.000 PHE 189 1.000 47.372 2.342 28.208 -99.200 -91.000 TRP 195 1.040 40.658 6.075 17.011 -99.200 -91.000 TRP6 195 1.020 38.852 6.945 18.272 -99.200 -91.000 TYR 206 0.840 33.679 8.958 21.012 -99.200 -91.000 PHE 207 1.000 41.849 6.631 28.077 -99.200 -91.000 PHE 211 1.000 41.933 2.065 31.187 -99.200 -91.000 TYR 222 0.840 52.382 -1.310 29.168 -99.200 -91.000 HIS 226 0.900 55.787 1.946 30.577 -99.200 -91.000 HIS 250 0.900 48.198 -8.835 37.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i3nA1 TYR -4 HA -0.33 0.01 0.15 -0.75 4.56 3.64 3i3nA1 TYR -4 HB2 -0.07 0.07 0.08 -0.04 3.06 3.10 3i3nA1 TYR -4 HB3 -0.04 -0.24 0.17 -0.04 2.98 2.83 3i3nA1 TYR -4 HD2 0.02 -0.18 0.10 -0.04 7.15 7.06 3i3nA1 TYR -4 HE2 0.07 0.03 0.01 -0.04 6.85 6.92 3i3nA1 PHE -3 H 0.62 -0.07 0.17 -0.55 8.34 8.52 3i3nA1 PHE -3 HA 0.04 0.26 0.89 -0.75 4.62 5.05 3i3nA1 PHE -3 HB2 0.09 -0.03 0.02 -0.04 3.15 3.18 3i3nA1 PHE -3 HB3 0.04 0.03 0.07 -0.04 3.06 3.16 3i3nA1 PHE -3 HD2 -0.18 -0.01 0.03 -0.04 7.28 7.08 3i3nA1 PHE -3 HE2 -0.12 -0.01 -0.01 -0.04 7.38 7.20 3i3nA1 PHE -3 HZ -0.08 -0.02 -0.02 -0.04 7.32 7.16 3i3nA1 GLN -2 H 0.34 -0.04 0.13 -0.55 8.47 8.36 3i3nA1 GLN -2 HA 0.14 0.10 0.33 -0.75 4.36 4.17 3i3nA1 GLN -2 HB2 0.04 0.04 0.03 -0.04 2.15 2.23 3i3nA1 GLN -2 HB3 0.03 0.04 0.17 -0.04 2.02 2.22 3i3nA1 GLN -2 HG2 0.08 0.02 0.08 -0.04 2.40 2.53 3i3nA1 GLN -2 HG3 0.10 -0.15 0.16 -0.04 2.39 2.46 3i3nA1 GLN -2 HE21 -0.21 0.01 0.02 -0.04 6.97 6.75 3i3nA1 GLN -2 HE22 -0.19 -0.01 0.03 -0.04 7.69 7.48 3i3nA1 SER -1 H 0.13 0.07 -1.19 -0.55 8.46 6.93 3i3nA1 SER -1 HA 0.05 0.21 0.78 -0.75 4.49 4.78 3i3nA1 SER -1 HB2 0.04 0.01 0.03 -0.04 3.95 3.99 3i3nA1 SER -1 HB3 0.04 -0.03 -0.17 -0.04 3.93 3.74 3i3nA1 GLU 67 HA 0.02 -0.05 0.07 -0.75 4.29 3.58 3i3nA1 GLU 67 HB2 0.02 -0.04 0.08 -0.04 2.09 2.11 3i3nA1 GLU 67 HB3 0.01 -0.05 0.09 -0.04 1.99 2.00 3i3nA1 GLU 67 HG2 0.02 -0.02 -0.00 -0.04 2.34 2.29 3i3nA1 GLU 67 HG3 0.03 0.17 0.55 -0.04 2.34 3.04 3i3nA1 ALA 68 H 0.02 0.36 0.23 -0.55 8.40 8.47 3i3nA1 ALA 68 HA 0.00 0.06 0.52 -0.75 4.34 4.16 3i3nA1 ALA 68 HB3 0.01 0.02 -0.03 -0.04 1.41 1.36 3i3nA1 GLU 69 H 0.01 0.29 0.20 -0.55 8.60 8.56 3i3nA1 GLU 69 HA 0.02 0.12 0.68 -0.75 4.29 4.36 3i3nA1 GLU 69 HB2 -0.02 0.09 -0.17 -0.04 2.09 1.94 3i3nA1 GLU 69 HB3 -0.02 -0.04 -0.04 -0.04 1.99 1.85 3i3nA1 GLU 69 HG2 0.03 0.11 -0.10 -0.04 2.34 2.34 3i3nA1 GLU 69 HG3 0.02 -0.01 0.13 -0.04 2.34 2.44 3i3nA1 ASP 70 H 0.03 0.18 0.16 -0.55 8.40 8.22 3i3nA1 ASP 70 HA 0.05 0.18 0.98 -0.75 4.63 5.08 3i3nA1 ASP 70 HB2 0.02 -0.01 0.11 -0.04 2.71 2.79 3i3nA1 ASP 70 HB3 0.01 0.04 -0.02 -0.04 2.70 2.68 3i3nA1 PHE 71 H 0.13 0.24 0.20 -0.55 8.34 8.36 3i3nA1 PHE 71 HA -0.02 0.19 0.93 -0.75 4.62 4.97 3i3nA1 PHE 71 HB2 -0.03 0.05 -0.08 -0.04 3.15 3.06 3i3nA1 PHE 71 HB3 -0.03 0.01 0.07 -0.04 3.06 3.07 3i3nA1 PHE 71 HD2 -0.03 0.04 -0.03 -0.04 7.28 7.23 3i3nA1 PHE 71 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 3i3nA1 PHE 71 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.23 3i3nA1 GLU 72 H -0.66 0.27 0.06 -0.55 8.60 7.72 3i3nA1 GLU 72 HA -0.37 0.13 0.71 -0.75 4.29 4.00 3i3nA1 GLU 72 HB2 -0.15 0.11 -0.12 -0.04 2.09 1.89 3i3nA1 GLU 72 HB3 -0.18 0.00 0.03 -0.04 1.99 1.80 3i3nA1 GLU 72 HG2 -0.14 -0.06 -0.18 -0.04 2.34 1.93 3i3nA1 GLU 72 HG3 -0.17 -0.01 -0.27 -0.04 2.34 1.85 3i3nA1 CYS 73 H -0.43 0.23 0.05 -0.55 8.50 7.80 3i3nA1 CYS 73 HA -0.30 0.14 0.72 -0.75 4.58 4.39 3i3nA1 CYS 73 HB2 -0.12 0.08 0.10 -0.04 2.97 2.99 3i3nA1 CYS 73 HB3 -0.06 0.02 0.24 -0.04 2.97 3.13 3i3nA1 SER 74 H -0.13 0.33 0.12 -0.55 8.46 8.24 3i3nA1 SER 74 HA -0.06 0.08 0.26 -0.75 4.49 4.01 3i3nA1 SER 74 HB2 -0.04 0.04 0.11 -0.04 3.95 4.02 3i3nA1 SER 74 HB3 -0.07 0.07 0.13 -0.04 3.93 4.02 3i3nA1 SER 75 H -0.01 0.06 -0.37 -0.55 8.46 7.59 3i3nA1 SER 75 HA -0.01 0.25 0.96 -0.75 4.49 4.94 3i3nA1 SER 75 HB2 -0.03 0.02 0.12 -0.04 3.95 4.03 3i3nA1 SER 75 HB3 -0.02 0.03 -0.03 -0.04 3.93 3.87 3i3nA1 HIS 76 H 0.09 0.49 -0.04 -0.55 8.41 8.40 3i3nA1 HIS 76 HA -0.00 0.05 0.35 -0.75 4.63 4.27 3i3nA1 HIS 76 HB2 -0.04 -0.00 0.21 -0.04 3.26 3.39 3i3nA1 HIS 76 HB3 -0.04 0.02 0.16 -0.04 3.20 3.30 3i3nA1 HIS 76 HD2 0.02 -0.02 0.03 -0.04 6.97 6.96 3i3nA1 HIS 76 HE1 -0.02 0.04 -0.05 -0.04 7.75 7.68 3i3nA1 CYS 77 H 0.11 0.17 -0.09 -0.55 8.50 8.14 3i3nA1 CYS 77 HA 0.07 0.09 0.51 -0.75 4.58 4.49 3i3nA1 CYS 77 HB2 0.03 0.01 0.08 -0.04 2.97 3.05 3i3nA1 CYS 77 HB3 0.03 0.09 0.02 -0.04 2.97 3.07 3i3nA1 SER 78 H 0.01 0.13 -0.11 -0.55 8.46 7.94 3i3nA1 SER 78 HA 0.04 0.14 0.44 -0.75 4.49 4.36 3i3nA1 SER 78 HB2 -0.01 0.04 0.06 -0.04 3.95 4.00 3i3nA1 SER 78 HB3 -0.01 0.02 0.12 -0.04 3.93 4.02 3i3nA1 GLU 79 H -0.02 0.42 -0.22 -0.55 8.60 8.23 3i3nA1 GLU 79 HA 0.09 0.04 0.45 -0.75 4.29 4.12 3i3nA1 GLU 79 HB2 -0.09 0.12 0.11 -0.04 2.09 2.19 3i3nA1 GLU 79 HB3 -0.02 -0.04 0.00 -0.04 1.99 1.89 3i3nA1 GLU 79 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.27 3i3nA1 GLU 79 HG3 -0.04 0.07 0.04 -0.04 2.34 2.38 3i3nA1 LEU 80 H -0.08 0.40 -0.14 -0.55 8.37 8.01 3i3nA1 LEU 80 HA -0.07 -0.00 0.49 -0.75 4.35 4.02 3i3nA1 LEU 80 HB2 -0.24 0.10 0.17 -0.04 1.64 1.63 3i3nA1 LEU 80 HB3 -0.03 0.08 0.25 -0.04 1.64 1.90 3i3nA1 LEU 80 HG -0.05 -0.00 -0.11 -0.04 1.64 1.44 3i3nA1 LEU 80 HD13 -0.07 -0.02 0.02 -0.04 0.93 0.82 3i3nA1 LEU 80 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.90 3i3nA1 SER 81 H 0.03 0.76 0.11 -0.55 8.46 8.81 3i3nA1 SER 81 HA -0.00 -0.02 0.43 -0.75 4.49 4.15 3i3nA1 SER 81 HB2 0.00 0.13 0.20 -0.04 3.95 4.24 3i3nA1 SER 81 HB3 0.02 -0.01 0.18 -0.04 3.93 4.08 3i3nA1 TRP 82 H 0.24 0.32 -0.50 -0.55 7.97 7.49 3i3nA1 TRP 82 HA 0.01 0.07 0.46 -0.75 4.62 4.41 3i3nA1 TRP 82 HB2 -0.02 0.16 0.16 -0.04 3.23 3.49 3i3nA1 TRP 82 HB3 -0.02 0.06 0.21 -0.04 3.23 3.43 3i3nA1 TRP 82 HD1 -0.01 -0.00 -0.08 -0.04 7.22 7.08 3i3nA1 TRP 82 HE1 -0.00 -0.02 -0.04 -0.04 10.20 10.09 3i3nA1 TRP 82 HE3 -0.00 0.07 0.00 -0.04 7.59 7.62 3i3nA1 TRP 82 HZ2 -0.01 -0.02 -0.02 -0.04 7.44 7.35 3i3nA1 TRP 82 HZ3 -0.01 0.03 -0.03 -0.04 7.13 7.08 3i3nA1 TRP 82 HH2 -0.01 -0.01 -0.03 -0.04 7.19 7.10 3i3nA1 ARG 83 H 0.12 0.63 0.02 -0.55 8.46 8.68 3i3nA1 ARG 83 HA -0.10 -0.02 0.50 -0.75 4.34 3.97 3i3nA1 ARG 83 HB2 0.00 0.10 0.15 -0.04 1.90 2.11 3i3nA1 ARG 83 HB3 0.01 -0.07 0.09 -0.04 1.80 1.79 3i3nA1 ARG 83 HG2 0.14 -0.08 0.07 -0.04 1.67 1.75 3i3nA1 ARG 83 HG3 0.12 0.44 0.21 -0.04 1.67 2.40 3i3nA1 ARG 83 HD2 0.06 -0.05 0.01 -0.04 3.22 3.20 3i3nA1 ARG 83 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.18 3i3nA1 GLN 84 H -0.02 0.52 -0.28 -0.55 8.47 8.15 3i3nA1 GLN 84 HA -0.04 0.03 0.51 -0.75 4.36 4.10 3i3nA1 GLN 84 HB2 0.00 0.18 0.11 -0.04 2.15 2.40 3i3nA1 GLN 84 HB3 -0.05 -0.07 0.07 -0.04 2.02 1.92 3i3nA1 GLN 84 HG2 -0.19 -0.05 0.02 -0.04 2.40 2.13 3i3nA1 GLN 84 HG3 -0.09 0.12 0.01 -0.04 2.39 2.40 3i3nA1 GLN 84 HE21 -0.12 -0.03 -0.07 -0.04 6.97 6.72 3i3nA1 GLN 84 HE22 -0.08 0.07 -0.24 -0.04 7.69 7.40 3i3nA1 ASN 85 H -0.11 0.38 -0.41 -0.55 8.53 7.84 3i3nA1 ASN 85 HA -0.31 0.05 0.60 -0.75 4.76 4.35 3i3nA1 ASN 85 HB2 -0.19 0.19 0.16 -0.04 2.88 2.99 3i3nA1 ASN 85 HB3 -0.72 0.09 0.16 -0.04 2.79 2.28 3i3nA1 ASN 85 HD21 -0.31 -0.04 -0.03 -0.04 7.03 6.61 3i3nA1 ASN 85 HD22 -0.74 -0.01 -0.07 -0.04 7.74 6.88 3i3nA1 GLU 86 H -0.38 0.45 0.01 -0.55 8.60 8.13 3i3nA1 GLU 86 HA -0.26 0.02 0.38 -0.75 4.29 3.68 3i3nA1 GLU 86 HB2 -0.13 0.14 0.15 -0.04 2.09 2.21 3i3nA1 GLU 86 HB3 -0.10 -0.05 0.02 -0.04 1.99 1.83 3i3nA1 GLU 86 HG2 -0.25 -0.03 0.03 -0.04 2.34 2.04 3i3nA1 GLU 86 HG3 -0.64 0.15 0.03 -0.04 2.34 1.84 3i3nA1 GLN 87 H -0.03 0.35 -0.48 -0.55 8.47 7.76 3i3nA1 GLN 87 HA 0.04 -0.00 0.47 -0.75 4.36 4.11 3i3nA1 GLN 87 HB2 0.18 0.12 0.15 -0.04 2.15 2.56 3i3nA1 GLN 87 HB3 0.31 0.16 0.00 -0.04 2.02 2.45 3i3nA1 GLN 87 HG2 0.21 -0.09 -0.01 -0.04 2.40 2.46 3i3nA1 GLN 87 HG3 0.07 0.21 0.08 -0.04 2.39 2.71 3i3nA1 GLN 87 HE21 -0.05 -0.05 -0.07 -0.04 6.97 6.76 3i3nA1 GLN 87 HE22 0.07 -0.02 -0.08 -0.04 7.69 7.63 3i3nA1 ARG 88 H 0.06 0.48 -0.13 -0.55 8.46 8.32 3i3nA1 ARG 88 HA -0.01 -0.03 0.32 -0.75 4.34 3.86 3i3nA1 ARG 88 HB2 -0.19 0.03 0.21 -0.04 1.90 1.92 3i3nA1 ARG 88 HB3 -0.32 0.13 0.22 -0.04 1.80 1.79 3i3nA1 ARG 88 HG2 -0.17 -0.01 -0.17 -0.04 1.67 1.28 3i3nA1 ARG 88 HG3 -0.14 -0.03 0.06 -0.04 1.67 1.53 3i3nA1 ARG 88 HD2 -0.28 0.02 0.03 -0.04 3.22 2.95 3i3nA1 ARG 88 HD3 -1.22 -0.05 0.06 -0.04 3.22 1.96 3i3nA1 ARG 89 H -0.13 0.51 -0.22 -0.55 8.46 8.06 3i3nA1 ARG 89 HA -0.07 0.03 0.36 -0.75 4.34 3.90 3i3nA1 ARG 89 HB2 -0.11 0.11 0.08 -0.04 1.90 1.94 3i3nA1 ARG 89 HB3 -0.08 -0.07 0.07 -0.04 1.80 1.68 3i3nA1 ARG 89 HG2 -0.11 -0.05 0.04 -0.04 1.67 1.50 3i3nA1 ARG 89 HG3 -0.20 0.13 0.07 -0.04 1.67 1.63 3i3nA1 ARG 89 HD2 -0.19 -0.03 -0.04 -0.04 3.22 2.93 3i3nA1 ARG 89 HD3 -0.21 0.00 -0.06 -0.04 3.22 2.91 3i3nA1 GLN 90 H -0.04 0.34 -0.47 -0.55 8.47 7.75 3i3nA1 GLN 90 HA -0.04 0.13 0.83 -0.75 4.36 4.53 3i3nA1 GLN 90 HB2 -0.03 -0.02 0.12 -0.04 2.15 2.18 3i3nA1 GLN 90 HB3 -0.04 -0.07 0.15 -0.04 2.02 2.02 3i3nA1 GLN 90 HG2 -0.03 -0.05 -0.04 -0.04 2.40 2.24 3i3nA1 GLN 90 HG3 -0.05 0.22 0.02 -0.04 2.39 2.54 3i3nA1 GLN 90 HE21 -0.01 -0.11 -0.07 -0.04 6.97 6.74 3i3nA1 GLN 90 HE22 -0.04 0.30 -0.06 -0.04 7.69 7.85 3i3nA1 GLY 91 H -0.05 0.54 -0.21 -0.55 8.43 8.17 3i3nA1 GLY 91 HA2 -0.06 0.01 0.32 -0.51 4.01 3.77 3i3nA1 GLY 91 HA3 -0.05 0.03 0.50 -0.51 4.01 3.98 3i3nA1 LEU 92 H -0.02 0.47 -0.16 -0.55 8.37 8.12 3i3nA1 LEU 92 HA -0.19 0.08 0.64 -0.75 4.35 4.13 3i3nA1 LEU 92 HB2 0.06 -0.04 0.13 -0.04 1.64 1.74 3i3nA1 LEU 92 HB3 -0.26 -0.03 -0.03 -0.04 1.64 1.28 3i3nA1 LEU 92 HG -0.06 0.05 -0.08 -0.04 1.64 1.51 3i3nA1 LEU 92 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.83 3i3nA1 LEU 92 HD23 -0.17 0.01 -0.05 -0.04 0.89 0.63 3i3nA1 PHE 93 H -0.30 0.18 0.17 -0.55 8.34 7.84 3i3nA1 PHE 93 HA 0.05 0.03 0.32 -0.75 4.62 4.27 3i3nA1 PHE 93 HB2 0.27 0.22 -0.01 -0.04 3.15 3.59 3i3nA1 PHE 93 HB3 0.14 -0.05 0.16 -0.04 3.06 3.27 3i3nA1 PHE 93 HD2 0.05 0.05 -0.11 -0.04 7.28 7.24 3i3nA1 PHE 93 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.32 3i3nA1 PHE 93 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 3i3nA1 CYS 94 H -0.03 0.13 -0.75 -0.55 8.50 7.30 3i3nA1 CYS 94 HA -0.40 -0.03 0.26 -0.75 4.58 3.65 3i3nA1 CYS 94 HB2 -0.10 0.08 -0.04 -0.04 2.97 2.86 3i3nA1 CYS 94 HB3 -0.15 -0.00 0.06 -0.04 2.97 2.84 3i3nA1 ASP 95 H -0.07 0.27 0.35 -0.55 8.40 8.40 3i3nA1 ASP 95 HA 0.00 0.22 0.87 -0.75 4.63 4.97 3i3nA1 ASP 95 HB2 0.03 0.03 0.22 -0.04 2.71 2.94 3i3nA1 ASP 95 HB3 0.06 0.09 -0.11 -0.04 2.70 2.69 3i3nA1 ILE 96 H -0.04 0.28 0.29 -0.55 8.25 8.23 3i3nA1 ILE 96 HA 0.00 0.30 0.37 -0.75 4.18 4.10 3i3nA1 ILE 96 HB -0.01 -0.01 -0.19 -0.04 1.89 1.63 3i3nA1 ILE 96 HG12 0.02 -0.13 0.02 -0.04 1.49 1.36 3i3nA1 ILE 96 HG13 0.02 0.31 0.15 -0.04 1.21 1.65 3i3nA1 ILE 96 HG23 -0.05 0.03 -0.32 -0.04 0.93 0.56 3i3nA1 ILE 96 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 3i3nA1 THR 97 H 0.02 0.35 0.08 -0.55 8.28 8.18 3i3nA1 THR 97 HA 0.05 0.28 0.92 -0.75 4.39 4.88 3i3nA1 THR 97 HB 0.02 -0.05 -0.03 -0.04 4.32 4.22 3i3nA1 THR 97 HG23 0.05 -0.01 -0.32 -0.04 1.22 0.89 3i3nA1 LEU 98 H 0.16 0.73 0.30 -0.55 8.37 9.01 3i3nA1 LEU 98 HA 0.05 0.20 0.83 -0.75 4.35 4.67 3i3nA1 LEU 98 HB2 0.39 -0.06 0.13 -0.04 1.64 2.05 3i3nA1 LEU 98 HB3 0.15 0.04 0.00 -0.04 1.64 1.79 3i3nA1 LEU 98 HG 0.06 -0.04 -0.11 -0.04 1.64 1.51 3i3nA1 LEU 98 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 3i3nA1 LEU 98 HD23 0.12 0.02 -0.08 -0.04 0.89 0.90 3i3nA1 CYS 99 H -0.11 0.50 0.37 -0.55 8.50 8.72 3i3nA1 CYS 99 HA 0.19 0.21 0.91 -0.75 4.58 5.15 3i3nA1 CYS 99 HB2 0.00 -0.05 0.04 -0.04 2.97 2.93 3i3nA1 CYS 99 HB3 0.06 0.04 -0.09 -0.04 2.97 2.94 3i3nA1 PHE 100 H 0.39 0.40 0.05 -0.55 8.34 8.63 3i3nA1 PHE 100 HA 0.29 0.24 0.69 -0.75 4.62 5.09 3i3nA1 PHE 100 HB2 0.21 -0.01 0.10 -0.04 3.15 3.41 3i3nA1 PHE 100 HB3 0.33 0.04 0.09 -0.04 3.06 3.48 3i3nA1 PHE 100 HD2 0.47 0.08 -0.12 -0.04 7.28 7.67 3i3nA1 PHE 100 HE2 0.42 -0.00 -0.17 -0.04 7.38 7.59 3i3nA1 PHE 100 HZ 0.21 -0.02 -0.13 -0.04 7.32 7.34 3i3nA1 GLY 105 HA2 0.06 -0.13 0.18 -0.51 4.01 3.61 3i3nA1 GLY 105 HA3 0.12 0.37 3.23 -0.51 4.01 7.23 3i3nA1 ARG 106 H 0.05 0.06 0.23 -0.55 8.46 8.25 3i3nA1 ARG 106 HA -0.06 0.08 0.64 -0.75 4.34 4.25 3i3nA1 ARG 106 HB2 -0.08 -0.04 0.13 -0.04 1.90 1.87 3i3nA1 ARG 106 HB3 -0.14 -0.03 0.09 -0.04 1.80 1.69 3i3nA1 ARG 106 HG2 -0.43 0.15 -0.05 -0.04 1.67 1.30 3i3nA1 ARG 106 HG3 -0.19 -0.02 0.11 -0.04 1.67 1.53 3i3nA1 ARG 106 HD2 -0.18 -0.05 0.02 -0.04 3.22 2.97 3i3nA1 ARG 106 HD3 -0.35 -0.06 -0.03 -0.04 3.22 2.74 3i3nA1 GLU 107 H -0.15 0.11 0.19 -0.55 8.60 8.20 3i3nA1 GLU 107 HA 0.05 0.35 1.12 -0.75 4.29 5.06 3i3nA1 GLU 107 HB2 -0.05 -0.07 0.03 -0.04 2.09 1.96 3i3nA1 GLU 107 HB3 0.02 0.03 -0.07 -0.04 1.99 1.92 3i3nA1 GLU 107 HG2 0.04 0.08 -0.25 -0.04 2.34 2.16 3i3nA1 GLU 107 HG3 -0.01 -0.00 -0.15 -0.04 2.34 2.14 3i3nA1 PHE 108 H 0.26 0.76 0.28 -0.55 8.34 9.09 3i3nA1 PHE 108 HA 0.03 0.13 0.99 -0.75 4.62 5.01 3i3nA1 PHE 108 HB2 0.21 -0.01 0.14 -0.04 3.15 3.45 3i3nA1 PHE 108 HB3 0.06 0.06 -0.05 -0.04 3.06 3.09 3i3nA1 PHE 108 HD2 0.22 0.08 -0.08 -0.04 7.28 7.46 3i3nA1 PHE 108 HE2 -0.17 -0.01 -0.07 -0.04 7.38 7.10 3i3nA1 PHE 108 HZ -0.12 -0.06 0.02 -0.04 7.32 7.12 3i3nA1 ARG 109 H 0.07 0.16 0.18 -0.55 8.46 8.32 3i3nA1 ARG 109 HA 0.02 0.27 0.83 -0.75 4.34 4.71 3i3nA1 ARG 109 HB2 -0.03 0.04 0.16 -0.04 1.90 2.02 3i3nA1 ARG 109 HB3 -0.06 -0.03 0.11 -0.04 1.80 1.78 3i3nA1 ARG 109 HG2 -0.01 0.05 -0.04 -0.04 1.67 1.63 3i3nA1 ARG 109 HG3 -0.02 -0.03 -0.01 -0.04 1.67 1.57 3i3nA1 ARG 109 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 3i3nA1 ARG 109 HD3 -0.04 0.00 0.05 -0.04 3.22 3.19 3i3nA1 ALA 110 H -0.06 0.49 0.34 -0.55 8.40 8.62 3i3nA1 ALA 110 HA -0.06 0.09 0.48 -0.75 4.34 4.09 3i3nA1 ALA 110 HB3 0.05 0.04 -0.13 -0.04 1.41 1.33 3i3nA1 HIS 111 H 0.29 0.23 0.16 -0.55 8.41 8.55 3i3nA1 HIS 111 HA 0.03 0.09 0.93 -0.75 4.63 4.93 3i3nA1 HIS 111 HB2 -0.05 -0.10 0.14 -0.04 3.26 3.22 3i3nA1 HIS 111 HB3 -0.01 -0.01 0.09 -0.04 3.20 3.22 3i3nA1 HIS 111 HD2 0.11 0.22 -0.11 -0.04 6.97 7.14 3i3nA1 HIS 111 HE1 0.14 0.03 -0.03 -0.04 7.75 7.85 3i3nA1 ARG 112 H 0.04 0.24 0.14 -0.55 8.46 8.32 3i3nA1 ARG 112 HA -0.07 0.11 0.33 -0.75 4.34 3.96 3i3nA1 ARG 112 HB2 0.01 -0.04 0.09 -0.04 1.90 1.92 3i3nA1 ARG 112 HB3 -0.00 0.06 -0.02 -0.04 1.80 1.80 3i3nA1 ARG 112 HG2 0.00 0.08 0.00 -0.04 1.67 1.72 3i3nA1 ARG 112 HG3 -0.01 -0.07 -0.07 -0.04 1.67 1.48 3i3nA1 ARG 112 HD2 0.01 0.27 0.07 -0.04 3.22 3.53 3i3nA1 ARG 112 HD3 0.02 -0.10 0.05 -0.04 3.22 3.15 3i3nA1 SER 113 H 0.01 0.08 -0.15 -0.55 8.46 7.86 3i3nA1 SER 113 HA -0.03 0.11 0.34 -0.75 4.49 4.15 3i3nA1 SER 113 HB2 -0.05 0.04 0.02 -0.04 3.95 3.92 3i3nA1 SER 113 HB3 -0.03 0.01 0.08 -0.04 3.93 3.95 3i3nA1 VAL 114 H -0.11 0.05 -0.29 -0.55 8.24 7.35 3i3nA1 VAL 114 HA -0.23 0.07 0.42 -0.75 4.13 3.63 3i3nA1 VAL 114 HB -0.47 0.04 0.15 -0.04 2.12 1.80 3i3nA1 VAL 114 HG13 -1.15 0.03 -0.05 -0.04 0.97 -0.24 3i3nA1 VAL 114 HG23 -0.44 -0.02 0.03 -0.04 0.95 0.48 3i3nA1 LEU 115 H -0.17 0.44 -0.06 -0.55 8.37 8.03 3i3nA1 LEU 115 HA -0.22 0.06 0.31 -0.75 4.35 3.75 3i3nA1 LEU 115 HB2 -0.32 0.03 0.10 -0.04 1.64 1.41 3i3nA1 LEU 115 HB3 -1.05 0.00 -0.03 -0.04 1.64 0.53 3i3nA1 LEU 115 HG -0.19 0.16 -0.04 -0.04 1.64 1.53 3i3nA1 LEU 115 HD13 -0.55 -0.01 -0.17 -0.04 0.93 0.17 3i3nA1 LEU 115 HD23 -0.28 -0.00 -0.05 -0.04 0.89 0.51 3i3nA1 ALA 116 H -0.05 0.63 -0.14 -0.55 8.40 8.28 3i3nA1 ALA 116 HA 0.13 0.01 0.26 -0.75 4.34 3.99 3i3nA1 ALA 116 HB3 0.03 -0.00 -0.02 -0.04 1.41 1.37 3i3nA1 ALA 117 H -0.05 0.41 -0.34 -0.55 8.40 7.88 3i3nA1 ALA 117 HA -0.01 -0.02 0.45 -0.75 4.34 4.02 3i3nA1 ALA 117 HB3 -0.06 -0.02 0.10 -0.04 1.41 1.39 3i3nA1 ALA 118 H -0.04 0.53 -0.16 -0.55 8.40 8.19 3i3nA1 ALA 118 HA -0.02 -0.02 0.47 -0.75 4.34 4.02 3i3nA1 ALA 118 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.40 3i3nA1 THR 119 H 0.13 0.54 -0.02 -0.55 8.28 8.38 3i3nA1 THR 119 HA 0.12 0.13 0.75 -0.75 4.39 4.64 3i3nA1 THR 119 HB 0.20 0.05 -0.15 -0.04 4.32 4.38 3i3nA1 THR 119 HG23 0.38 -0.03 -0.01 -0.04 1.22 1.52 3i3nA1 GLU 120 H 0.10 0.20 0.17 -0.55 8.60 8.52 3i3nA1 GLU 120 HA 0.07 0.09 0.47 -0.75 4.29 4.17 3i3nA1 GLU 120 HB2 0.04 -0.00 0.13 -0.04 2.09 2.21 3i3nA1 GLU 120 HB3 0.05 0.02 0.15 -0.04 1.99 2.16 3i3nA1 GLU 120 HG2 0.08 0.00 0.18 -0.04 2.34 2.56 3i3nA1 GLU 120 HG3 0.09 0.05 -0.06 -0.04 2.34 2.38 3i3nA1 TYR 121 H 0.21 0.11 -0.57 -0.55 8.29 7.49 3i3nA1 TYR 121 HA -0.06 0.05 0.34 -0.75 4.56 4.14 3i3nA1 TYR 121 HB2 0.01 0.01 -0.13 -0.04 3.06 2.91 3i3nA1 TYR 121 HB3 -0.15 0.02 -0.03 -0.04 2.98 2.78 3i3nA1 TYR 121 HD2 -0.87 -0.07 -0.12 -0.04 7.15 6.05 3i3nA1 TYR 121 HE2 -0.18 -0.05 -0.03 -0.04 6.85 6.55 3i3nA1 PHE 122 H 0.21 0.42 -0.29 -0.55 8.34 8.12 3i3nA1 PHE 122 HA -0.11 0.20 0.71 -0.75 4.62 4.67 3i3nA1 PHE 122 HB2 0.01 0.16 -0.22 -0.04 3.15 3.07 3i3nA1 PHE 122 HB3 -0.02 -0.07 -0.08 -0.04 3.06 2.86 3i3nA1 PHE 122 HD2 0.01 0.05 -0.07 -0.04 7.28 7.23 3i3nA1 PHE 122 HE2 -0.27 0.01 -0.09 -0.04 7.38 6.99 3i3nA1 PHE 122 HZ -0.65 -0.01 -0.11 -0.04 7.32 6.52 3i3nA1 THR 123 H 0.06 0.21 -0.20 -0.55 8.28 7.80 3i3nA1 THR 123 HA 0.04 -0.00 0.38 -0.75 4.39 4.06 3i3nA1 THR 123 HB 0.01 0.18 0.16 -0.04 4.32 4.63 3i3nA1 THR 123 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.07 3i3nA1 PRO 124 HA -0.03 -0.01 0.40 -0.51 4.44 4.28 3i3nA1 PRO 124 HB2 -0.10 0.02 0.12 -0.04 2.28 2.28 3i3nA1 PRO 124 HB3 -0.06 -0.04 0.09 -0.04 2.02 1.96 3i3nA1 PRO 124 HG2 -0.24 0.20 -0.12 -0.04 2.03 1.82 3i3nA1 PRO 124 HG3 -0.16 0.00 0.02 -0.04 2.03 1.85 3i3nA1 PRO 124 HD2 -0.08 0.07 -0.32 -0.04 3.68 3.31 3i3nA1 PRO 124 HD3 -0.05 0.05 0.08 -0.04 3.65 3.70 3i3nA1 LEU 125 H -0.00 0.47 -0.89 -0.55 8.37 7.40 3i3nA1 LEU 125 HA -0.02 0.15 0.82 -0.75 4.35 4.54 3i3nA1 LEU 125 HB2 0.08 0.23 0.08 -0.04 1.64 1.98 3i3nA1 LEU 125 HB3 0.04 -0.05 0.16 -0.04 1.64 1.75 3i3nA1 LEU 125 HG -0.02 -0.01 0.00 -0.04 1.64 1.57 3i3nA1 LEU 125 HD13 -0.17 0.01 -0.45 -0.04 0.93 0.28 3i3nA1 LEU 125 HD23 0.14 -0.02 -0.01 -0.04 0.89 0.96 3i3nA1 LEU 126 H -0.01 0.18 -0.23 -0.55 8.37 7.77 3i3nA1 LEU 126 HA 0.01 0.11 0.40 -0.75 4.35 4.12 3i3nA1 LEU 126 HB2 0.00 -0.06 0.07 -0.04 1.64 1.61 3i3nA1 LEU 126 HB3 0.01 0.06 0.10 -0.04 1.64 1.76 3i3nA1 LEU 126 HG -0.01 0.05 0.08 -0.04 1.64 1.73 3i3nA1 LEU 126 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 3i3nA1 LEU 126 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 3i3nA1 SER 135 HA 0.01 0.10 0.08 -0.75 4.49 3.93 3i3nA1 SER 135 HB2 0.00 -0.05 0.01 -0.04 3.95 3.87 3i3nA1 SER 135 HB3 -0.00 -0.02 0.05 -0.04 3.93 3.92 3i3nA1 GLY 136 H 0.01 0.15 0.13 -0.55 8.43 8.17 3i3nA1 GLY 136 HA2 0.01 -0.08 0.19 -0.51 4.01 3.62 3i3nA1 GLY 136 HA3 0.01 0.02 0.25 -0.51 4.01 3.78 3i3nA1 ARG 137 H 0.01 0.05 0.12 -0.55 8.46 8.08 3i3nA1 ARG 137 HA 0.02 0.11 0.59 -0.75 4.34 4.31 3i3nA1 ARG 137 HB2 0.01 -0.07 0.05 -0.04 1.90 1.85 3i3nA1 ARG 137 HB3 0.02 0.09 -0.05 -0.04 1.80 1.81 3i3nA1 ARG 137 HG2 0.02 0.03 -0.05 -0.04 1.67 1.62 3i3nA1 ARG 137 HG3 0.01 -0.04 0.04 -0.04 1.67 1.63 3i3nA1 ARG 137 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 3i3nA1 ARG 137 HD3 0.02 0.03 -0.09 -0.04 3.22 3.14 3i3nA1 VAL 138 H 0.03 0.68 0.41 -0.55 8.24 8.81 3i3nA1 VAL 138 HA 0.02 0.15 0.97 -0.75 4.13 4.52 3i3nA1 VAL 138 HB 0.08 -0.06 0.13 -0.04 2.12 2.23 3i3nA1 VAL 138 HG13 0.05 0.02 -0.00 -0.04 0.97 1.01 3i3nA1 VAL 138 HG23 0.06 0.01 -0.04 -0.04 0.95 0.95 3i3nA1 GLU 139 H 0.00 0.18 0.07 -0.55 8.60 8.31 3i3nA1 GLU 139 HA -0.04 0.21 0.72 -0.75 4.29 4.43 3i3nA1 GLU 139 HB2 -0.01 -0.00 0.06 -0.04 2.09 2.10 3i3nA1 GLU 139 HB3 -0.00 0.03 0.01 -0.04 1.99 1.98 3i3nA1 GLU 139 HG2 0.01 0.03 -0.32 -0.04 2.34 2.01 3i3nA1 GLU 139 HG3 0.00 0.01 -0.11 -0.04 2.34 2.20 3i3nA1 ARG 141 HA -0.16 -0.13 0.18 -0.75 4.34 3.47 3i3nA1 ARG 141 HB2 -0.39 0.00 0.08 -0.04 1.90 1.56 3i3nA1 ARG 141 HB3 -0.23 -0.00 0.04 -0.04 1.80 1.56 3i3nA1 ARG 141 HG2 -0.10 -0.06 0.07 -0.04 1.67 1.54 3i3nA1 ARG 141 HG3 -0.11 0.05 0.24 -0.04 1.67 1.81 3i3nA1 ARG 141 HD2 -0.09 0.02 0.04 -0.04 3.22 3.15 3i3nA1 ARG 141 HD3 -0.11 -0.01 0.03 -0.04 3.22 3.09 3i3nA1 LYS 142 H -0.15 -0.01 0.09 -0.55 8.42 7.80 3i3nA1 LYS 142 HA -0.06 0.02 0.39 -0.75 4.32 3.91 3i3nA1 LYS 142 HB2 -0.02 -0.05 0.13 -0.04 1.87 1.89 3i3nA1 LYS 142 HB3 -0.05 -0.01 0.04 -0.04 1.79 1.72 3i3nA1 LYS 142 HG2 0.08 0.21 -0.07 -0.04 1.46 1.64 3i3nA1 LYS 142 HG3 0.10 0.03 0.08 -0.04 1.46 1.63 3i3nA1 LYS 142 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 3i3nA1 LYS 142 HD3 0.06 -0.05 -0.01 -0.04 1.68 1.64 3i3nA1 LYS 142 HE2 0.05 0.02 0.02 -0.04 2.99 3.04 3i3nA1 LYS 142 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 3i3nA1 TRP 143 H 0.28 0.11 0.07 -0.55 7.97 7.89 3i3nA1 TRP 143 HA 0.05 0.28 0.84 -0.75 4.62 5.03 3i3nA1 TRP 143 HB2 0.06 0.03 0.10 -0.04 3.23 3.37 3i3nA1 TRP 143 HB3 0.05 -0.19 0.19 -0.04 3.23 3.24 3i3nA1 TRP 143 HD1 0.14 0.00 0.08 -0.04 7.22 7.40 3i3nA1 TRP 143 HE1 0.42 -0.04 0.03 -0.04 10.20 10.57 3i3nA1 TRP 143 HE3 -0.01 -0.09 -0.02 -0.04 7.59 7.42 3i3nA1 TRP 143 HZ2 0.39 0.00 -0.04 -0.04 7.44 7.75 3i3nA1 TRP 143 HZ3 -0.26 0.01 -0.05 -0.04 7.13 6.79 3i3nA1 TRP 143 HH2 -0.17 -0.01 -0.05 -0.04 7.19 6.92 3i3nA1 SER 144 H 0.39 0.07 0.10 -0.55 8.46 8.47 3i3nA1 SER 144 HA 0.15 0.13 0.44 -0.75 4.49 4.44 3i3nA1 SER 144 HB2 0.14 0.02 0.01 -0.04 3.95 4.08 3i3nA1 SER 144 HB3 0.20 0.06 0.09 -0.04 3.93 4.24 3i3nA1 SER 145 H 0.18 0.03 -0.02 -0.55 8.46 8.10 3i3nA1 SER 145 HA 0.11 0.13 0.62 -0.75 4.49 4.58 3i3nA1 SER 145 HB2 0.08 0.04 -0.00 -0.04 3.95 4.03 3i3nA1 SER 145 HB3 0.10 0.00 0.02 -0.04 3.93 4.02 3i3nA1 GLU 146 H 0.09 0.14 0.12 -0.55 8.60 8.41 3i3nA1 GLU 146 HA 0.12 0.09 0.30 -0.75 4.29 4.05 3i3nA1 GLU 146 HB2 0.07 -0.03 0.15 -0.04 2.09 2.25 3i3nA1 GLU 146 HB3 0.08 0.02 -0.00 -0.04 1.99 2.04 3i3nA1 GLU 146 HG2 0.07 0.01 0.11 -0.04 2.34 2.49 3i3nA1 GLU 146 HG3 0.06 -0.02 0.06 -0.04 2.34 2.39 3i3nA1 PRO 147 HA 0.09 0.05 0.37 -0.51 4.44 4.44 3i3nA1 PRO 147 HB2 0.05 0.10 -0.05 -0.04 2.28 2.34 3i3nA1 PRO 147 HB3 0.05 0.00 0.07 -0.04 2.02 2.10 3i3nA1 PRO 147 HG2 0.05 0.00 0.03 -0.04 2.03 2.07 3i3nA1 PRO 147 HG3 0.05 0.03 0.05 -0.04 2.03 2.12 3i3nA1 PRO 147 HD2 0.08 0.01 -0.10 -0.04 3.68 3.62 3i3nA1 PRO 147 HD3 0.07 0.04 0.13 -0.04 3.65 3.85 3i3nA1 GLY 148 H 0.13 0.14 -0.71 -0.55 8.43 7.45 3i3nA1 GLY 148 HA2 0.17 -0.01 0.30 -0.51 4.01 3.96 3i3nA1 GLY 148 HA3 0.15 0.16 0.66 -0.51 4.01 4.47 3i3nA1 PRO 149 HA -0.23 -0.03 0.44 -0.51 4.44 4.11 3i3nA1 PRO 149 HB2 -0.54 0.04 -0.06 -0.04 2.28 1.68 3i3nA1 PRO 149 HB3 -0.42 -0.06 0.06 -0.04 2.02 1.56 3i3nA1 PRO 149 HG2 -1.21 0.11 0.04 -0.04 2.03 0.93 3i3nA1 PRO 149 HG3 -0.60 -0.03 0.07 -0.04 2.03 1.43 3i3nA1 PRO 149 HD2 -0.92 0.18 0.17 -0.04 3.68 3.07 3i3nA1 PRO 149 HD3 -1.00 0.09 0.18 -0.04 3.65 2.88 3i3nA1 GLU 150 H -0.18 0.02 0.15 -0.55 8.60 8.05 3i3nA1 GLU 150 HA -0.07 0.26 0.51 -0.75 4.29 4.23 3i3nA1 GLU 150 HB2 -0.06 0.08 0.15 -0.04 2.09 2.22 3i3nA1 GLU 150 HB3 -0.10 -0.14 0.15 -0.04 1.99 1.87 3i3nA1 GLU 150 HG2 -0.04 -0.02 -0.00 -0.04 2.34 2.23 3i3nA1 GLU 150 HG3 -0.04 -0.11 -0.03 -0.04 2.34 2.12 3i3nA1 PRO 151 HA 0.07 0.11 0.37 -0.51 4.44 4.49 3i3nA1 PRO 151 HB2 0.01 -0.04 0.09 -0.04 2.28 2.30 3i3nA1 PRO 151 HB3 0.06 0.09 0.07 -0.04 2.02 2.20 3i3nA1 PRO 151 HG2 -0.01 0.05 0.11 -0.04 2.03 2.14 3i3nA1 PRO 151 HG3 0.00 0.13 0.12 -0.04 2.03 2.24 3i3nA1 PRO 151 HD2 -0.02 0.04 0.22 -0.04 3.68 3.88 3i3nA1 PRO 151 HD3 -0.04 0.36 0.27 -0.04 3.65 4.20 3i3nA1 ASP 152 H -0.03 0.12 -0.20 -0.55 8.40 7.75 3i3nA1 ASP 152 HA -0.01 0.13 0.45 -0.75 4.63 4.45 3i3nA1 ASP 152 HB2 -0.03 -0.04 0.01 -0.04 2.71 2.61 3i3nA1 ASP 152 HB3 -0.03 0.03 -0.00 -0.04 2.70 2.66 3i3nA1 THR 153 H -0.11 0.34 -0.31 -0.55 8.28 7.66 3i3nA1 THR 153 HA -0.12 0.08 0.55 -0.75 4.39 4.15 3i3nA1 THR 153 HB -0.18 0.14 0.15 -0.04 4.32 4.38 3i3nA1 THR 153 HG23 -0.24 -0.01 -0.25 -0.04 1.22 0.68 3i3nA1 VAL 154 H -0.23 0.43 -0.13 -0.55 8.24 7.75 3i3nA1 VAL 154 HA -0.31 0.06 0.38 -0.75 4.13 3.50 3i3nA1 VAL 154 HB -0.49 0.07 0.06 -0.04 2.12 1.72 3i3nA1 VAL 154 HG13 -0.90 0.02 -0.16 -0.04 0.97 -0.12 3i3nA1 VAL 154 HG23 -0.62 0.03 -0.17 -0.04 0.95 0.15 3i3nA1 GLU 155 H -0.23 0.55 -0.08 -0.55 8.60 8.29 3i3nA1 GLU 155 HA -0.30 0.06 0.34 -0.75 4.29 3.63 3i3nA1 GLU 155 HB2 0.10 0.03 0.10 -0.04 2.09 2.28 3i3nA1 GLU 155 HB3 -0.03 0.05 0.10 -0.04 1.99 2.07 3i3nA1 GLU 155 HG2 -0.00 -0.02 -0.05 -0.04 2.34 2.22 3i3nA1 GLU 155 HG3 -0.05 -0.02 -0.33 -0.04 2.34 1.90 3i3nA1 ALA 156 H -0.11 0.26 -0.60 -0.55 8.40 7.41 3i3nA1 ALA 156 HA -0.03 0.05 0.47 -0.75 4.34 4.08 3i3nA1 ALA 156 HB3 -0.06 0.01 0.11 -0.04 1.41 1.43 3i3nA1 VAL 157 H -0.09 0.46 -0.16 -0.55 8.24 7.89 3i3nA1 VAL 157 HA 0.04 0.01 0.51 -0.75 4.13 3.93 3i3nA1 VAL 157 HB -0.04 0.11 0.14 -0.04 2.12 2.29 3i3nA1 VAL 157 HG13 0.16 -0.01 -0.16 -0.04 0.97 0.91 3i3nA1 VAL 157 HG23 -0.12 -0.00 -0.01 -0.04 0.95 0.78 3i3nA1 ILE 158 H -0.08 0.55 -0.10 -0.55 8.25 8.07 3i3nA1 ILE 158 HA 0.04 0.05 0.41 -0.75 4.18 3.93 3i3nA1 ILE 158 HB -0.17 0.03 0.14 -0.04 1.89 1.85 3i3nA1 ILE 158 HG12 -0.04 -0.01 -0.05 -0.04 1.49 1.35 3i3nA1 ILE 158 HG13 -0.17 0.05 -0.07 -0.04 1.21 0.99 3i3nA1 ILE 158 HG23 -0.10 -0.00 -0.15 -0.04 0.93 0.64 3i3nA1 ILE 158 HD13 -0.31 -0.01 -0.13 -0.04 0.88 0.39 3i3nA1 GLU 159 H -0.05 0.58 -0.10 -0.55 8.60 8.49 3i3nA1 GLU 159 HA -0.11 0.03 0.33 -0.75 4.29 3.80 3i3nA1 GLU 159 HB2 -0.10 -0.03 0.11 -0.04 2.09 2.03 3i3nA1 GLU 159 HB3 -0.02 0.04 0.13 -0.04 1.99 2.10 3i3nA1 GLU 159 HG2 0.04 0.05 -0.19 -0.04 2.34 2.20 3i3nA1 GLU 159 HG3 -0.06 -0.03 0.05 -0.04 2.34 2.26 3i3nA1 TYR 160 H 0.15 0.21 -0.69 -0.55 8.29 7.41 3i3nA1 TYR 160 HA 0.02 -0.02 0.24 -0.75 4.56 4.05 3i3nA1 TYR 160 HB2 -0.01 0.02 0.02 -0.04 3.06 3.04 3i3nA1 TYR 160 HB3 0.02 0.26 0.14 -0.04 2.98 3.36 3i3nA1 TYR 160 HD2 0.01 0.07 -0.22 -0.04 7.15 6.96 3i3nA1 TYR 160 HE2 -0.00 0.04 -0.07 -0.04 6.85 6.77 3i3nA1 TYR 162 HA -0.07 -0.13 0.34 -0.75 4.56 3.95 3i3nA1 TYR 162 HB2 -0.07 0.09 0.08 -0.04 3.06 3.13 3i3nA1 TYR 162 HB3 -0.07 -0.01 -0.03 -0.04 2.98 2.83 3i3nA1 TYR 162 HD2 -0.06 0.12 -0.07 -0.04 7.15 7.09 3i3nA1 TYR 162 HE2 0.03 0.05 0.00 -0.04 6.85 6.89 3i3nA1 THR 163 H -0.00 0.44 -0.90 -0.55 8.28 7.27 3i3nA1 THR 163 HA 0.06 0.21 1.20 -0.75 4.39 5.09 3i3nA1 THR 163 HB 0.19 -0.11 0.08 -0.04 4.32 4.43 3i3nA1 THR 163 HG23 0.16 0.02 -0.19 -0.04 1.22 1.16 3i3nA1 GLY 164 H -0.33 1.03 0.33 -0.55 8.43 8.91 3i3nA1 GLY 164 HA2 -0.68 0.00 0.38 -0.51 4.01 3.21 3i3nA1 GLY 164 HA3 -0.16 0.01 0.49 -0.51 4.01 3.84 3i3nA1 ARG 165 H 0.04 0.17 -0.35 -0.55 8.46 7.76 3i3nA1 ARG 165 HA 0.07 0.17 0.94 -0.75 4.34 4.76 3i3nA1 ARG 165 HB2 0.10 0.00 -0.04 -0.04 1.90 1.92 3i3nA1 ARG 165 HB3 0.05 -0.06 -0.10 -0.04 1.80 1.65 3i3nA1 ARG 165 HG2 0.01 -0.01 -0.04 -0.04 1.67 1.59 3i3nA1 ARG 165 HG3 0.03 0.16 -0.26 -0.04 1.67 1.57 3i3nA1 ARG 165 HD2 0.01 0.00 -0.04 -0.04 3.22 3.14 3i3nA1 ARG 165 HD3 0.08 -0.01 -0.06 -0.04 3.22 3.18 3i3nA1 ILE 166 H -0.01 0.26 0.11 -0.55 8.25 8.06 3i3nA1 ILE 166 HA 0.03 0.14 0.59 -0.75 4.18 4.19 3i3nA1 ILE 166 HB 0.11 0.16 -0.28 -0.04 1.89 1.83 3i3nA1 ILE 166 HG12 -0.09 -0.06 -0.40 -0.04 1.49 0.91 3i3nA1 ILE 166 HG13 -0.03 0.03 0.00 -0.04 1.21 1.17 3i3nA1 ILE 166 HG23 -0.23 -0.02 -0.17 -0.04 0.93 0.47 3i3nA1 ILE 166 HD13 -0.13 0.00 -0.20 -0.04 0.88 0.50 3i3nA1 ARG 167 H -0.03 0.22 0.08 -0.55 8.46 8.18 3i3nA1 ARG 167 HA -0.03 0.19 0.97 -0.75 4.34 4.72 3i3nA1 ARG 167 HB2 -0.00 0.03 -0.02 -0.04 1.90 1.87 3i3nA1 ARG 167 HB3 -0.01 -0.02 0.11 -0.04 1.80 1.84 3i3nA1 ARG 167 HG2 -0.01 -0.06 -0.36 -0.04 1.67 1.20 3i3nA1 ARG 167 HG3 0.01 0.05 -0.03 -0.04 1.67 1.66 3i3nA1 ARG 167 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.12 3i3nA1 ARG 167 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.10 3i3nA1 VAL 168 H -0.02 0.25 0.11 -0.55 8.24 8.02 3i3nA1 VAL 168 HA -0.14 0.12 0.83 -0.75 4.13 4.18 3i3nA1 VAL 168 HB -0.16 0.03 0.03 -0.04 2.12 1.97 3i3nA1 VAL 168 HG13 -0.46 -0.00 -0.09 -0.04 0.97 0.38 3i3nA1 VAL 168 HG23 -0.01 0.03 -0.21 -0.04 0.95 0.71 3i3nA1 SER 169 H -0.16 0.10 0.18 -0.55 8.46 8.03 3i3nA1 SER 169 HA 0.03 0.32 0.85 -0.75 4.49 4.94 3i3nA1 SER 169 HB2 0.06 -0.00 0.14 -0.04 3.95 4.10 3i3nA1 SER 169 HB3 0.01 0.16 -0.13 -0.04 3.93 3.93 3i3nA1 THR 170 H 0.21 0.26 0.15 -0.55 8.28 8.35 3i3nA1 THR 170 HA 0.32 0.11 0.36 -0.75 4.39 4.43 3i3nA1 THR 170 HB 0.09 0.05 -0.06 -0.04 4.32 4.36 3i3nA1 THR 170 HG23 0.10 0.03 0.03 -0.04 1.22 1.34 3i3nA1 GLY 171 H 0.07 0.01 -0.30 -0.55 8.43 7.67 3i3nA1 GLY 171 HA2 0.08 0.18 0.50 -0.51 4.01 4.26 3i3nA1 GLY 171 HA3 0.06 0.05 0.25 -0.51 4.01 3.86 3i3nA1 SER 172 H 0.01 0.10 -0.16 -0.55 8.46 7.87 3i3nA1 SER 172 HA -0.05 0.23 0.94 -0.75 4.49 4.86 3i3nA1 SER 172 HB2 -0.12 0.01 0.08 -0.04 3.95 3.88 3i3nA1 SER 172 HB3 -0.05 0.03 -0.01 -0.04 3.93 3.85 3i3nA1 VAL 173 H -0.01 0.57 0.06 -0.55 8.24 8.31 3i3nA1 VAL 173 HA -0.15 -0.01 0.27 -0.75 4.13 3.49 3i3nA1 VAL 173 HB -0.19 0.10 0.00 -0.04 2.12 2.00 3i3nA1 VAL 173 HG13 0.19 0.05 -0.09 -0.04 0.97 1.08 3i3nA1 VAL 173 HG23 -0.01 0.00 -0.07 -0.04 0.95 0.83 3i3nA1 HIS 174 H 0.37 0.17 -0.36 -0.55 8.41 8.04 3i3nA1 HIS 174 HA 0.01 0.13 0.43 -0.75 4.63 4.44 3i3nA1 HIS 174 HB2 0.06 0.06 0.01 -0.04 3.26 3.35 3i3nA1 HIS 174 HB3 0.05 0.04 0.03 -0.04 3.20 3.27 3i3nA1 HIS 174 HD2 0.03 0.02 -0.09 -0.04 6.97 6.88 3i3nA1 HIS 174 HE1 -0.01 0.32 0.13 -0.04 7.75 8.15 3i3nA1 GLU 175 H -0.93 0.22 -0.06 -0.55 8.60 7.28 3i3nA1 GLU 175 HA -0.31 0.09 0.53 -0.75 4.29 3.84 3i3nA1 GLU 175 HB2 -0.45 0.08 0.18 -0.04 2.09 1.85 3i3nA1 GLU 175 HB3 -0.36 -0.01 0.06 -0.04 1.99 1.63 3i3nA1 GLU 175 HG2 -0.28 0.03 0.04 -0.04 2.34 2.09 3i3nA1 GLU 175 HG3 -0.88 0.01 0.05 -0.04 2.34 1.47 3i3nA1 VAL 176 H -0.24 0.47 -0.18 -0.55 8.24 7.73 3i3nA1 VAL 176 HA -0.22 0.07 0.36 -0.75 4.13 3.59 3i3nA1 VAL 176 HB -0.16 0.08 0.02 -0.04 2.12 2.02 3i3nA1 VAL 176 HG13 -0.16 0.00 -0.18 -0.04 0.97 0.60 3i3nA1 VAL 176 HG23 -0.16 0.02 -0.10 -0.04 0.95 0.67 3i3nA1 LEU 177 H -0.17 0.46 -0.25 -0.55 8.37 7.85 3i3nA1 LEU 177 HA -0.20 -0.00 0.36 -0.75 4.35 3.76 3i3nA1 LEU 177 HB2 -0.09 0.03 0.12 -0.04 1.64 1.66 3i3nA1 LEU 177 HB3 -0.16 0.17 0.18 -0.04 1.64 1.78 3i3nA1 LEU 177 HG -0.60 0.05 -0.20 -0.04 1.64 0.86 3i3nA1 LEU 177 HD13 -0.11 -0.02 -0.01 -0.04 0.93 0.75 3i3nA1 LEU 177 HD23 0.11 -0.00 -0.11 -0.04 0.89 0.84 3i3nA1 GLU 178 H -0.28 0.42 -0.13 -0.55 8.60 8.06 3i3nA1 GLU 178 HA -0.66 0.09 0.41 -0.75 4.29 3.38 3i3nA1 GLU 178 HB2 0.05 0.02 0.13 -0.04 2.09 2.25 3i3nA1 GLU 178 HB3 -0.16 0.02 0.19 -0.04 1.99 1.99 3i3nA1 GLU 178 HG2 0.11 0.05 -0.23 -0.04 2.34 2.22 3i3nA1 GLU 178 HG3 0.27 0.04 0.05 -0.04 2.34 2.65 3i3nA1 LEU 179 H -0.32 0.50 -0.18 -0.55 8.37 7.83 3i3nA1 LEU 179 HA -0.52 0.08 0.44 -0.75 4.35 3.59 3i3nA1 LEU 179 HB2 -0.27 0.05 0.14 -0.04 1.64 1.52 3i3nA1 LEU 179 HB3 -0.26 -0.01 -0.03 -0.04 1.64 1.30 3i3nA1 LEU 179 HG -0.53 0.06 0.05 -0.04 1.64 1.18 3i3nA1 LEU 179 HD13 -0.31 -0.04 -0.14 -0.04 0.93 0.40 3i3nA1 LEU 179 HD23 -0.74 0.01 -0.03 -0.04 0.89 0.08 3i3nA1 ALA 180 H -0.23 0.68 -0.11 -0.55 8.40 8.19 3i3nA1 ALA 180 HA -0.04 -0.01 0.36 -0.75 4.34 3.89 3i3nA1 ALA 180 HB3 -0.13 0.01 0.04 -0.04 1.41 1.30 3i3nA1 ASP 181 H -0.26 0.56 -0.26 -0.55 8.40 7.89 3i3nA1 ASP 181 HA -0.07 -0.01 0.44 -0.75 4.63 4.23 3i3nA1 ASP 181 HB2 -0.31 0.04 0.10 -0.04 2.71 2.49 3i3nA1 ASP 181 HB3 -0.26 0.08 0.14 -0.04 2.70 2.63 3i3nA1 ARG 182 H -0.21 0.52 -0.11 -0.55 8.46 8.10 3i3nA1 ARG 182 HA -0.12 0.04 0.45 -0.75 4.34 3.95 3i3nA1 ARG 182 HB2 0.09 0.02 0.14 -0.04 1.90 2.10 3i3nA1 ARG 182 HB3 -0.50 0.04 0.15 -0.04 1.80 1.44 3i3nA1 ARG 182 HG2 -0.04 0.00 -0.03 -0.04 1.67 1.57 3i3nA1 ARG 182 HG3 -0.34 -0.01 -0.15 -0.04 1.67 1.13 3i3nA1 ARG 182 HD2 -0.10 0.02 0.02 -0.04 3.22 3.12 3i3nA1 ARG 182 HD3 -0.09 -0.02 0.12 -0.04 3.22 3.19 3i3nA1 PHE 183 H -0.28 0.40 -0.32 -0.55 8.34 7.59 3i3nA1 PHE 183 HA -0.91 0.21 0.80 -0.75 4.62 3.97 3i3nA1 PHE 183 HB2 0.00 -0.02 -0.00 -0.04 3.15 3.09 3i3nA1 PHE 183 HB3 0.07 -0.07 0.08 -0.04 3.06 3.10 3i3nA1 PHE 183 HD2 -0.52 0.05 -0.23 -0.04 7.28 6.53 3i3nA1 PHE 183 HE2 0.14 -0.00 -0.12 -0.04 7.38 7.36 3i3nA1 PHE 183 HZ 0.49 -0.01 -0.09 -0.04 7.32 7.68 3i3nA1 LEU 184 H -0.02 0.37 -0.45 -0.55 8.37 7.72 3i3nA1 LEU 184 HA 0.05 0.06 0.29 -0.75 4.35 4.00 3i3nA1 LEU 184 HB2 0.15 0.02 0.07 -0.04 1.64 1.84 3i3nA1 LEU 184 HB3 0.09 -0.08 0.18 -0.04 1.64 1.79 3i3nA1 LEU 184 HG 0.18 0.05 -0.46 -0.04 1.64 1.37 3i3nA1 LEU 184 HD13 0.17 -0.04 -0.10 -0.04 0.93 0.93 3i3nA1 LEU 184 HD23 0.08 0.05 -0.00 -0.04 0.89 0.98 3i3nA1 LEU 185 H 0.08 0.56 -0.18 -0.55 8.37 8.29 3i3nA1 LEU 185 HA 0.15 0.16 0.64 -0.75 4.35 4.55 3i3nA1 LEU 185 HB2 0.06 -0.07 0.22 -0.04 1.64 1.81 3i3nA1 LEU 185 HB3 0.18 -0.11 0.12 -0.04 1.64 1.79 3i3nA1 LEU 185 HG 0.25 0.05 -0.20 -0.04 1.64 1.70 3i3nA1 LEU 185 HD13 0.28 -0.01 -0.06 -0.04 0.93 1.10 3i3nA1 LEU 185 HD23 0.26 0.02 -0.11 -0.04 0.89 1.03 3i3nA1 ILE 186 H 0.08 0.52 0.06 -0.55 8.25 8.37 3i3nA1 ILE 186 HA 0.04 0.08 0.25 -0.75 4.18 3.81 3i3nA1 ILE 186 HB 0.06 -0.04 0.12 -0.04 1.89 1.99 3i3nA1 ILE 186 HG12 0.05 0.01 0.04 -0.04 1.49 1.55 3i3nA1 ILE 186 HG13 0.07 0.25 0.17 -0.04 1.21 1.67 3i3nA1 ILE 186 HG23 0.04 -0.00 -0.07 -0.04 0.93 0.87 3i3nA1 ILE 186 HD13 0.05 -0.00 0.08 -0.04 0.88 0.96 3i3nA1 ARG 187 H 0.10 0.18 -0.08 -0.55 8.46 8.11 3i3nA1 ARG 187 HA 0.08 0.07 0.42 -0.75 4.34 4.15 3i3nA1 ARG 187 HB2 0.16 0.03 0.08 -0.04 1.90 2.13 3i3nA1 ARG 187 HB3 0.12 0.03 -0.02 -0.04 1.80 1.90 3i3nA1 ARG 187 HG2 0.07 -0.01 0.04 -0.04 1.67 1.73 3i3nA1 ARG 187 HG3 0.08 0.01 0.06 -0.04 1.67 1.78 3i3nA1 ARG 187 HD2 0.09 0.05 0.03 -0.04 3.22 3.35 3i3nA1 ARG 187 HD3 0.08 -0.01 0.02 -0.04 3.22 3.27 3i3nA1 LEU 188 H 0.06 0.16 -0.27 -0.55 8.37 7.78 3i3nA1 LEU 188 HA -0.11 0.04 0.44 -0.75 4.35 3.97 3i3nA1 LEU 188 HB2 -0.59 0.03 0.06 -0.04 1.64 1.09 3i3nA1 LEU 188 HB3 -0.12 0.14 0.14 -0.04 1.64 1.76 3i3nA1 LEU 188 HG -0.19 -0.00 -0.20 -0.04 1.64 1.21 3i3nA1 LEU 188 HD13 -0.43 -0.03 -0.05 -0.04 0.93 0.39 3i3nA1 LEU 188 HD23 -0.40 0.01 -0.02 -0.04 0.89 0.44 3i3nA1 LYS 189 H -0.00 0.72 -0.06 -0.55 8.42 8.52 3i3nA1 LYS 189 HA -0.05 -0.02 0.32 -0.75 4.32 3.82 3i3nA1 LYS 189 HB2 -0.04 0.02 -0.10 -0.04 1.87 1.71 3i3nA1 LYS 189 HB3 0.01 0.09 0.06 -0.04 1.79 1.91 3i3nA1 LYS 189 HG2 0.00 -0.04 -0.23 -0.04 1.46 1.15 3i3nA1 LYS 189 HG3 -0.05 -0.04 -0.02 -0.04 1.46 1.30 3i3nA1 LYS 189 HD2 -0.03 -0.03 -0.09 -0.04 1.69 1.51 3i3nA1 LYS 189 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.53 3i3nA1 LYS 189 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.90 3i3nA1 LYS 189 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 3i3nA1 GLU 190 H 0.05 0.65 -0.18 -0.55 8.60 8.57 3i3nA1 GLU 190 HA 0.03 0.01 0.41 -0.75 4.29 3.99 3i3nA1 GLU 190 HB2 0.08 0.09 0.11 -0.04 2.09 2.33 3i3nA1 GLU 190 HB3 0.06 -0.08 0.04 -0.04 1.99 1.96 3i3nA1 GLU 190 HG2 0.04 -0.05 0.03 -0.04 2.34 2.31 3i3nA1 GLU 190 HG3 0.04 0.36 0.08 -0.04 2.34 2.78 3i3nA1 PHE 191 H 0.17 0.46 -0.33 -0.55 8.34 8.08 3i3nA1 PHE 191 HA 0.03 0.01 0.49 -0.75 4.62 4.40 3i3nA1 PHE 191 HB2 -0.00 0.07 0.14 -0.04 3.15 3.31 3i3nA1 PHE 191 HB3 -0.06 0.15 0.23 -0.04 3.06 3.33 3i3nA1 PHE 191 HD2 -0.04 0.02 -0.05 -0.04 7.28 7.17 3i3nA1 PHE 191 HE2 -0.04 -0.03 -0.03 -0.04 7.38 7.23 3i3nA1 PHE 191 HZ 0.07 0.00 -0.00 -0.04 7.32 7.35 3i3nA1 CYS 192 H 0.06 0.67 0.01 -0.55 8.50 8.69 3i3nA1 CYS 192 HA -0.14 -0.07 0.36 -0.75 4.58 3.98 3i3nA1 CYS 192 HB2 -0.03 0.23 0.10 -0.04 2.97 3.22 3i3nA1 CYS 192 HB3 -0.03 -0.05 -0.01 -0.04 2.97 2.84 3i3nA1 GLY 193 H -0.03 0.39 -0.64 -0.55 8.43 7.61 3i3nA1 GLY 193 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 3i3nA1 GLY 193 HA3 -0.00 0.09 0.26 -0.51 4.01 3.85 3i3nA1 GLU 194 H -0.12 0.48 -0.11 -0.55 8.60 8.30 3i3nA1 GLU 194 HA -0.05 0.05 0.57 -0.75 4.29 4.11 3i3nA1 GLU 194 HB2 -0.20 0.08 0.14 -0.04 2.09 2.07 3i3nA1 GLU 194 HB3 -0.06 -0.04 0.03 -0.04 1.99 1.88 3i3nA1 GLU 194 HG2 -0.02 0.26 0.12 -0.04 2.34 2.66 3i3nA1 GLU 194 HG3 0.02 -0.03 0.03 -0.04 2.34 2.31 3i3nA1 PHE 195 H -0.23 0.59 -0.06 -0.55 8.34 8.09 3i3nA1 PHE 195 HA -0.22 0.03 0.35 -0.75 4.62 4.03 3i3nA1 PHE 195 HB2 -0.62 0.03 0.04 -0.04 3.15 2.56 3i3nA1 PHE 195 HB3 -0.26 0.13 0.15 -0.04 3.06 3.04 3i3nA1 PHE 195 HD2 -0.07 0.04 -0.14 -0.04 7.28 7.08 3i3nA1 PHE 195 HE2 0.01 0.00 -0.14 -0.04 7.38 7.21 3i3nA1 PHE 195 HZ 0.01 -0.19 -0.17 -0.04 7.32 6.93 3i3nA1 LEU 196 H 0.09 0.65 -0.13 -0.55 8.37 8.43 3i3nA1 LEU 196 HA -0.04 -0.01 0.34 -0.75 4.35 3.88 3i3nA1 LEU 196 HB2 0.05 0.12 0.05 -0.04 1.64 1.82 3i3nA1 LEU 196 HB3 0.05 -0.05 -0.07 -0.04 1.64 1.53 3i3nA1 LEU 196 HG 0.20 0.10 0.02 -0.04 1.64 1.93 3i3nA1 LEU 196 HD13 0.09 -0.00 -0.12 -0.04 0.93 0.86 3i3nA1 LEU 196 HD23 0.16 -0.04 -0.08 -0.04 0.89 0.90 3i3nA1 LYS 197 H -0.04 0.36 -0.41 -0.55 8.42 7.78 3i3nA1 LYS 197 HA -0.01 -0.01 0.38 -0.75 4.32 3.92 3i3nA1 LYS 197 HB2 -0.01 0.19 0.22 -0.04 1.87 2.22 3i3nA1 LYS 197 HB3 -0.04 0.10 0.18 -0.04 1.79 1.99 3i3nA1 LYS 197 HG2 -0.01 -0.00 -0.06 -0.04 1.46 1.34 3i3nA1 LYS 197 HG3 -0.00 -0.04 0.07 -0.04 1.46 1.46 3i3nA1 LYS 197 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.57 3i3nA1 LYS 197 HD3 0.01 -0.06 -0.09 -0.04 1.68 1.50 3i3nA1 LYS 197 HE2 -0.01 0.16 -0.06 -0.04 2.99 3.04 3i3nA1 LYS 197 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 3i3nA1 LYS 198 H -0.13 0.45 -0.38 -0.55 8.42 7.81 3i3nA1 LYS 198 HA -0.06 0.09 0.61 -0.75 4.32 4.20 3i3nA1 LYS 198 HB2 -0.20 0.13 0.10 -0.04 1.87 1.86 3i3nA1 LYS 198 HB3 -0.11 -0.07 0.07 -0.04 1.79 1.63 3i3nA1 LYS 198 HG2 -0.05 -0.05 0.01 -0.04 1.46 1.33 3i3nA1 LYS 198 HG3 -0.06 -0.00 -0.04 -0.04 1.46 1.32 3i3nA1 LYS 198 HD2 -0.03 -0.06 -0.04 -0.04 1.69 1.51 3i3nA1 LYS 198 HD3 -0.09 0.07 -0.12 -0.04 1.68 1.50 3i3nA1 LYS 198 HE2 -0.08 0.01 -0.02 -0.04 2.99 2.87 3i3nA1 LYS 198 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.89 3i3nA1 LYS 199 H -0.18 0.28 -0.29 -0.55 8.42 7.68 3i3nA1 LYS 199 HA -0.13 0.12 0.72 -0.75 4.32 4.28 3i3nA1 LYS 199 HB2 -0.28 0.07 0.08 -0.04 1.87 1.70 3i3nA1 LYS 199 HB3 -0.14 -0.11 0.05 -0.04 1.79 1.55 3i3nA1 LYS 199 HG2 -0.52 0.06 -0.12 -0.04 1.46 0.84 3i3nA1 LYS 199 HG3 -0.60 -0.12 -0.05 -0.04 1.46 0.65 3i3nA1 LYS 199 HD2 -0.13 -0.06 0.03 -0.04 1.69 1.48 3i3nA1 LYS 199 HD3 -0.16 0.11 0.03 -0.04 1.68 1.62 3i3nA1 LYS 199 HE2 -0.17 0.04 -0.03 -0.04 2.99 2.78 3i3nA1 LYS 199 HE3 -0.13 -0.10 -0.01 -0.04 2.99 2.71 3i3nA1 LEU 200 H -0.04 0.21 -0.36 -0.55 8.37 7.63 3i3nA1 LEU 200 HA 0.03 -0.10 0.28 -0.75 4.35 3.80 3i3nA1 LEU 200 HB2 -0.00 0.21 0.09 -0.04 1.64 1.90 3i3nA1 LEU 200 HB3 0.01 -0.02 -0.07 -0.04 1.64 1.52 3i3nA1 LEU 200 HG 0.04 -0.01 -0.07 -0.04 1.64 1.56 3i3nA1 LEU 200 HD13 0.03 0.00 -0.21 -0.04 0.93 0.71 3i3nA1 LEU 200 HD23 0.04 -0.04 -0.09 -0.04 0.89 0.76 3i3nA1 HIS 201 H 0.08 0.09 0.16 -0.55 8.41 8.19 3i3nA1 HIS 201 HA -0.02 0.15 0.64 -0.75 4.63 4.65 3i3nA1 HIS 201 HB2 -0.03 0.29 -0.22 -0.04 3.26 3.26 3i3nA1 HIS 201 HB3 -0.02 -0.01 0.01 -0.04 3.20 3.14 3i3nA1 HIS 201 HD2 -0.02 0.10 0.05 -0.04 6.97 7.05 3i3nA1 HIS 201 HE1 -0.02 0.05 -0.02 -0.04 7.75 7.71 3i3nA1 LEU 202 H -0.53 0.27 0.13 -0.55 8.37 7.69 3i3nA1 LEU 202 HA -0.16 0.09 0.37 -0.75 4.35 3.89 3i3nA1 LEU 202 HB2 -0.26 0.07 0.13 -0.04 1.64 1.54 3i3nA1 LEU 202 HB3 -0.50 -0.01 0.09 -0.04 1.64 1.18 3i3nA1 LEU 202 HG -0.16 0.00 -0.14 -0.04 1.64 1.30 3i3nA1 LEU 202 HD13 -0.17 0.00 0.07 -0.04 0.93 0.79 3i3nA1 LEU 202 HD23 -0.15 0.01 -0.00 -0.04 0.89 0.71 3i3nA1 SER 203 H 0.10 0.04 -0.63 -0.55 8.46 7.41 3i3nA1 SER 203 HA 0.02 0.16 0.65 -0.75 4.49 4.56 3i3nA1 SER 203 HB2 0.27 -0.01 0.03 -0.04 3.95 4.20 3i3nA1 SER 203 HB3 0.31 0.03 -0.00 -0.04 3.93 4.22 3i3nA1 ASN 204 H 0.07 0.86 0.10 -0.55 8.53 9.01 3i3nA1 ASN 204 HA 0.04 0.14 0.84 -0.75 4.76 5.03 3i3nA1 ASN 204 HB2 0.04 -0.06 0.13 -0.04 2.88 2.95 3i3nA1 ASN 204 HB3 0.05 0.07 -0.10 -0.04 2.79 2.76 3i3nA1 ASN 204 HD21 0.04 0.40 0.00 -0.04 7.03 7.42 3i3nA1 ASN 204 HD22 0.03 -0.04 -0.05 -0.04 7.74 7.63 3i3nA1 CYS 205 H 0.01 0.31 0.05 -0.55 8.50 8.33 3i3nA1 CYS 205 HA 0.06 0.03 0.35 -0.75 4.58 4.26 3i3nA1 CYS 205 HB2 0.03 0.23 0.06 -0.04 2.97 3.26 3i3nA1 CYS 205 HB3 -0.00 -0.05 -0.05 -0.04 2.97 2.83 3i3nA1 VAL 206 H 0.02 0.09 -0.36 -0.55 8.24 7.44 3i3nA1 VAL 206 HA 0.11 0.17 0.43 -0.75 4.13 4.09 3i3nA1 VAL 206 HB 0.03 -0.07 -0.01 -0.04 2.12 2.03 3i3nA1 VAL 206 HG13 0.05 0.02 -0.25 -0.04 0.97 0.74 3i3nA1 VAL 206 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.88 3i3nA1 ALA 207 H 0.05 0.09 -0.12 -0.55 8.40 7.87 3i3nA1 ALA 207 HA 0.06 0.08 0.36 -0.75 4.34 4.09 3i3nA1 ALA 207 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 3i3nA1 ILE 208 H 0.08 0.61 -0.25 -0.55 8.25 8.14 3i3nA1 ILE 208 HA 0.09 0.02 0.41 -0.75 4.18 3.94 3i3nA1 ILE 208 HB 0.09 0.04 0.02 -0.04 1.89 2.00 3i3nA1 ILE 208 HG12 0.07 -0.05 -0.06 -0.04 1.49 1.41 3i3nA1 ILE 208 HG13 0.06 0.07 -0.03 -0.04 1.21 1.27 3i3nA1 ILE 208 HG23 0.08 0.00 -0.22 -0.04 0.93 0.75 3i3nA1 ILE 208 HD13 0.04 -0.02 -0.15 -0.04 0.88 0.71 3i3nA1 HIS 209 H 0.20 0.67 -0.12 -0.55 8.41 8.62 3i3nA1 HIS 209 HA 0.09 -0.03 0.29 -0.75 4.63 4.23 3i3nA1 HIS 209 HB2 0.14 0.10 0.04 -0.04 3.26 3.50 3i3nA1 HIS 209 HB3 0.15 0.05 0.11 -0.04 3.20 3.46 3i3nA1 HIS 209 HD2 0.12 0.14 -0.03 -0.04 6.97 7.15 3i3nA1 HIS 209 HE1 -0.31 -0.02 -0.10 -0.04 7.75 7.28 3i3nA1 SER 210 H 0.15 0.46 -0.42 -0.55 8.46 8.10 3i3nA1 SER 210 HA 0.03 -0.01 0.34 -0.75 4.49 4.10 3i3nA1 SER 210 HB2 0.09 0.14 0.10 -0.04 3.95 4.24 3i3nA1 SER 210 HB3 0.06 0.07 0.03 -0.04 3.93 4.05 3i3nA1 LEU 211 H 0.07 0.34 -0.18 -0.55 8.37 8.05 3i3nA1 LEU 211 HA 0.03 0.06 0.41 -0.75 4.35 4.10 3i3nA1 LEU 211 HB2 0.12 0.06 0.15 -0.04 1.64 1.93 3i3nA1 LEU 211 HB3 0.22 -0.03 -0.08 -0.04 1.64 1.72 3i3nA1 LEU 211 HG 0.11 0.09 0.04 -0.04 1.64 1.84 3i3nA1 LEU 211 HD13 0.14 -0.04 -0.05 -0.04 0.93 0.94 3i3nA1 LEU 211 HD23 0.28 -0.01 -0.01 -0.04 0.89 1.11 3i3nA1 ALA 212 H 0.05 0.64 -0.08 -0.55 8.40 8.47 3i3nA1 ALA 212 HA 0.07 -0.02 0.20 -0.75 4.34 3.84 3i3nA1 ALA 212 HB3 0.01 -0.01 -0.08 -0.04 1.41 1.28 3i3nA1 HIS 213 H -0.02 0.37 -0.77 -0.55 8.41 7.44 3i3nA1 HIS 213 HA -0.11 -0.07 0.33 -0.75 4.63 4.02 3i3nA1 HIS 213 HB2 -0.38 0.03 0.02 -0.04 3.26 2.89 3i3nA1 HIS 213 HB3 -0.15 0.22 0.13 -0.04 3.20 3.35 3i3nA1 HIS 213 HD2 0.04 0.03 0.02 -0.04 6.97 7.01 3i3nA1 HIS 213 HE1 -0.05 -0.03 -0.02 -0.04 7.75 7.61 3i3nA1 TYR 215 HA -0.02 -0.07 0.29 -0.75 4.56 4.00 3i3nA1 TYR 215 HB2 -0.00 0.00 -0.07 -0.04 3.06 2.95 3i3nA1 TYR 215 HB3 -0.01 -0.06 0.08 -0.04 2.98 2.95 3i3nA1 TYR 215 HD2 0.01 0.01 -0.02 -0.04 7.15 7.11 3i3nA1 TYR 215 HE2 0.05 -0.02 -0.00 -0.04 6.85 6.83 3i3nA1 THR 216 H -0.07 0.50 -0.90 -0.55 8.28 7.25 3i3nA1 THR 216 HA -0.07 -0.01 0.33 -0.75 4.39 3.89 3i3nA1 THR 216 HB 0.01 0.08 0.07 -0.04 4.32 4.45 3i3nA1 THR 216 HG23 -0.03 -0.06 0.03 -0.04 1.22 1.13 3i3nA1 LEU 217 H 0.00 0.88 -0.02 -0.55 8.37 8.69 3i3nA1 LEU 217 HA 0.02 0.19 0.87 -0.75 4.35 4.68 3i3nA1 LEU 217 HB2 0.04 -0.02 0.13 -0.04 1.64 1.75 3i3nA1 LEU 217 HB3 0.03 -0.20 0.15 -0.04 1.64 1.58 3i3nA1 LEU 217 HG 0.08 0.26 -0.47 -0.04 1.64 1.47 3i3nA1 LEU 217 HD13 0.06 -0.03 -0.14 -0.04 0.93 0.78 3i3nA1 LEU 217 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 3i3nA1 SER 218 H 0.00 0.32 -0.33 -0.55 8.46 7.91 3i3nA1 SER 218 HA 0.00 0.07 0.28 -0.75 4.49 4.08 3i3nA1 SER 218 HB2 0.01 -0.07 0.05 -0.04 3.95 3.90 3i3nA1 SER 218 HB3 0.00 0.03 -0.01 -0.04 3.93 3.91 3i3nA1 GLN 219 H 0.02 0.11 -0.22 -0.55 8.47 7.83 3i3nA1 GLN 219 HA 0.02 0.05 0.40 -0.75 4.36 4.08 3i3nA1 GLN 219 HB2 0.02 -0.01 0.08 -0.04 2.15 2.20 3i3nA1 GLN 219 HB3 0.02 0.06 -0.03 -0.04 2.02 2.02 3i3nA1 GLN 219 HG2 0.01 0.03 -0.00 -0.04 2.40 2.40 3i3nA1 GLN 219 HG3 0.01 0.01 0.00 -0.04 2.39 2.38 3i3nA1 GLN 219 HE21 0.01 0.01 -0.03 -0.04 6.97 6.93 3i3nA1 GLN 219 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 3i3nA1 LEU 220 H 0.02 0.14 -0.05 -0.55 8.37 7.93 3i3nA1 LEU 220 HA 0.03 0.02 0.40 -0.75 4.35 4.05 3i3nA1 LEU 220 HB2 0.03 0.02 0.13 -0.04 1.64 1.77 3i3nA1 LEU 220 HB3 0.03 0.12 0.13 -0.04 1.64 1.88 3i3nA1 LEU 220 HG 0.06 -0.01 -0.26 -0.04 1.64 1.39 3i3nA1 LEU 220 HD13 0.03 0.01 -0.08 -0.04 0.93 0.84 3i3nA1 LEU 220 HD23 0.05 0.00 -0.06 -0.04 0.89 0.85 3i3nA1 ALA 221 H 0.03 0.71 -0.27 -0.55 8.40 8.32 3i3nA1 ALA 221 HA 0.05 0.01 0.25 -0.75 4.34 3.89 3i3nA1 ALA 221 HB3 0.01 0.04 -0.14 -0.04 1.41 1.27 3i3nA1 LEU 222 H 0.05 0.54 -0.11 -0.55 8.37 8.30 3i3nA1 LEU 222 HA 0.08 0.01 0.37 -0.75 4.35 4.05 3i3nA1 LEU 222 HB2 0.04 0.11 0.17 -0.04 1.64 1.91 3i3nA1 LEU 222 HB3 0.04 -0.05 -0.00 -0.04 1.64 1.58 3i3nA1 LEU 222 HG 0.03 0.22 0.08 -0.04 1.64 1.93 3i3nA1 LEU 222 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.86 3i3nA1 LEU 222 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 3i3nA1 LYS 223 H 0.05 0.49 -0.09 -0.55 8.42 8.32 3i3nA1 LYS 223 HA 0.04 -0.02 0.39 -0.75 4.32 3.98 3i3nA1 LYS 223 HB2 0.03 0.07 0.15 -0.04 1.87 2.07 3i3nA1 LYS 223 HB3 0.04 0.05 0.10 -0.04 1.79 1.94 3i3nA1 LYS 223 HG2 0.03 -0.02 -0.03 -0.04 1.46 1.39 3i3nA1 LYS 223 HG3 0.02 -0.05 0.05 -0.04 1.46 1.44 3i3nA1 LYS 223 HD2 0.01 -0.04 0.01 -0.04 1.69 1.64 3i3nA1 LYS 223 HD3 0.01 0.05 0.04 -0.04 1.68 1.74 3i3nA1 LYS 223 HE2 0.00 0.06 0.02 -0.04 2.99 3.02 3i3nA1 LYS 223 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 3i3nA1 ALA 224 H 0.11 0.67 -0.10 -0.55 8.40 8.53 3i3nA1 ALA 224 HA 0.09 -0.05 0.39 -0.75 4.34 4.01 3i3nA1 ALA 224 HB3 0.20 0.02 0.05 -0.04 1.41 1.63 3i3nA1 ALA 225 H 0.21 0.50 -0.27 -0.55 8.40 8.30 3i3nA1 ALA 225 HA 0.22 -0.02 0.42 -0.75 4.34 4.20 3i3nA1 ALA 225 HB3 0.15 -0.00 0.07 -0.04 1.41 1.59 3i3nA1 ASP 226 H 0.09 0.63 -0.11 -0.55 8.40 8.46 3i3nA1 ASP 226 HA 0.07 -0.05 0.29 -0.75 4.63 4.19 3i3nA1 ASP 226 HB2 0.05 0.21 0.18 -0.04 2.71 3.10 3i3nA1 ASP 226 HB3 0.03 -0.08 0.13 -0.04 2.70 2.74 3i3nA1 ILE 228 HA -0.14 -0.16 0.23 -0.75 4.18 3.35 3i3nA1 ILE 228 HB -0.04 0.15 0.08 -0.04 1.89 2.04 3i3nA1 ILE 228 HG12 -0.11 -0.17 -0.06 -0.04 1.49 1.10 3i3nA1 ILE 228 HG13 -0.00 0.26 0.05 -0.04 1.21 1.47 3i3nA1 ILE 228 HG23 -0.83 -0.03 -0.17 -0.04 0.93 -0.14 3i3nA1 ILE 228 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.66 3i3nA1 ARG 229 H 0.03 0.67 -0.75 -0.55 8.46 7.86 3i3nA1 ARG 229 HA -0.10 -0.04 0.43 -0.75 4.34 3.87 3i3nA1 ARG 229 HB2 0.05 0.13 0.14 -0.04 1.90 2.18 3i3nA1 ARG 229 HB3 0.02 -0.00 -0.17 -0.04 1.80 1.61 3i3nA1 ARG 229 HG2 0.13 -0.14 -0.10 -0.04 1.67 1.52 3i3nA1 ARG 229 HG3 0.35 0.12 -0.03 -0.04 1.67 2.08 3i3nA1 ARG 229 HD2 0.10 0.04 -0.13 -0.04 3.22 3.19 3i3nA1 ARG 229 HD3 0.06 -0.08 -0.09 -0.04 3.22 3.07 3i3nA1 ARG 230 H 0.01 0.65 0.23 -0.55 8.46 8.79 3i3nA1 ARG 230 HA 0.03 0.05 0.43 -0.75 4.34 4.09 3i3nA1 ARG 230 HB2 -0.01 0.01 0.01 -0.04 1.90 1.87 3i3nA1 ARG 230 HB3 0.01 -0.06 0.08 -0.04 1.80 1.80 3i3nA1 ARG 230 HG2 0.01 -0.04 0.09 -0.04 1.67 1.69 3i3nA1 ARG 230 HG3 0.01 0.35 0.18 -0.04 1.67 2.17 3i3nA1 ARG 230 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 3i3nA1 ARG 230 HD3 0.00 -0.04 0.03 -0.04 3.22 3.17 3i3nA1 ASN 231 H -0.05 0.24 -0.62 -0.55 8.53 7.55 3i3nA1 ASN 231 HA -0.11 0.21 1.01 -0.75 4.76 5.11 3i3nA1 ASN 231 HB2 -0.17 0.08 0.04 -0.04 2.88 2.78 3i3nA1 ASN 231 HB3 -0.29 -0.12 0.20 -0.04 2.79 2.54 3i3nA1 ASN 231 HD21 -0.07 0.01 -0.05 -0.04 7.03 6.88 3i3nA1 ASN 231 HD22 -0.14 -0.05 0.01 -0.04 7.74 7.52 3i3nA1 PHE 232 H 0.07 0.52 -0.03 -0.55 8.34 8.34 3i3nA1 PHE 232 HA -0.41 0.02 0.41 -0.75 4.62 3.89 3i3nA1 PHE 232 HB2 -0.24 0.14 0.29 -0.04 3.15 3.30 3i3nA1 PHE 232 HB3 -0.15 0.04 0.01 -0.04 3.06 2.92 3i3nA1 PHE 232 HD2 -0.50 0.04 -0.15 -0.04 7.28 6.63 3i3nA1 PHE 232 HE2 -0.60 -0.02 -0.11 -0.04 7.38 6.61 3i3nA1 PHE 232 HZ -0.17 0.01 -0.12 -0.04 7.32 7.00 3i3nA1 HIS 233 H 0.21 0.36 -0.12 -0.55 8.41 8.32 3i3nA1 HIS 233 HA -0.19 -0.00 0.38 -0.75 4.63 4.06 3i3nA1 HIS 233 HB2 -0.08 -0.07 0.08 -0.04 3.26 3.15 3i3nA1 HIS 233 HB3 -0.05 0.06 0.22 -0.04 3.20 3.38 3i3nA1 HIS 233 HD2 -0.07 -0.03 -0.11 -0.04 6.97 6.72 3i3nA1 HIS 233 HE1 -0.05 0.18 0.16 -0.04 7.75 8.00 3i3nA1 LYS 234 H -0.85 0.30 -0.29 -0.55 8.42 7.02 3i3nA1 LYS 234 HA -0.27 0.07 0.62 -0.75 4.32 3.99 3i3nA1 LYS 234 HB2 -0.41 0.14 0.17 -0.04 1.87 1.73 3i3nA1 LYS 234 HB3 -0.25 -0.05 0.04 -0.04 1.79 1.48 3i3nA1 LYS 234 HG2 -0.23 -0.01 0.01 -0.04 1.46 1.19 3i3nA1 LYS 234 HG3 -1.11 -0.03 0.03 -0.04 1.46 0.32 3i3nA1 LYS 234 HD2 -0.25 0.02 0.05 -0.04 1.69 1.47 3i3nA1 LYS 234 HD3 -0.16 -0.03 0.02 -0.04 1.68 1.47 3i3nA1 LYS 234 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 3i3nA1 LYS 234 HE3 0.10 0.03 0.02 -0.04 2.99 3.09 3i3nA1 VAL 235 H -0.45 0.56 0.08 -0.55 8.24 7.88 3i3nA1 VAL 235 HA -0.27 -0.03 0.43 -0.75 4.13 3.50 3i3nA1 VAL 235 HB -0.30 -0.11 0.07 -0.04 2.12 1.73 3i3nA1 VAL 235 HG13 -0.27 0.07 0.01 -0.04 0.97 0.74 3i3nA1 VAL 235 HG23 -0.89 0.05 -0.03 -0.04 0.95 0.03 3i3nA1 ILE 236 H -0.70 0.49 -0.29 -0.55 8.25 7.20 3i3nA1 ILE 236 HA -1.08 0.01 0.30 -0.75 4.18 2.66 3i3nA1 ILE 236 HB -0.35 0.08 -0.05 -0.04 1.89 1.54 3i3nA1 ILE 236 HG12 -1.33 -0.06 -0.06 -0.04 1.49 0.00 3i3nA1 ILE 236 HG13 -1.20 0.51 0.10 -0.04 1.21 0.59 3i3nA1 ILE 236 HG23 -0.20 -0.02 -0.07 -0.04 0.93 0.59 3i3nA1 ILE 236 HD13 -0.29 -0.05 -0.14 -0.04 0.88 0.36 3i3nA1 GLN 237 H -0.24 0.27 -0.42 -0.55 8.47 7.54 3i3nA1 GLN 237 HA 0.01 0.07 0.59 -0.75 4.36 4.28 3i3nA1 GLN 237 HB2 -0.10 0.14 0.14 -0.04 2.15 2.28 3i3nA1 GLN 237 HB3 -0.04 -0.09 0.05 -0.04 2.02 1.90 3i3nA1 GLN 237 HG2 -0.04 -0.06 0.02 -0.04 2.40 2.28 3i3nA1 GLN 237 HG3 -0.11 0.09 0.05 -0.04 2.39 2.38 3i3nA1 GLN 237 HE21 -0.01 -0.07 -0.01 -0.04 6.97 6.84 3i3nA1 GLN 237 HE22 -0.03 -0.03 0.02 -0.04 7.69 7.62 3i3nA1 ASP 238 H -0.12 0.22 -0.14 -0.55 8.40 7.81 3i3nA1 ASP 238 HA 0.01 0.05 0.53 -0.75 4.63 4.46 3i3nA1 ASP 238 HB2 -0.06 0.06 0.10 -0.04 2.71 2.77 3i3nA1 ASP 238 HB3 -0.01 -0.17 0.17 -0.04 2.70 2.65 3i3nA1 GLU 239 H 0.06 0.07 0.17 -0.55 8.60 8.35 3i3nA1 GLU 239 HA 0.33 0.29 0.68 -0.75 4.29 4.83 3i3nA1 GLU 239 HB2 0.09 0.06 0.06 -0.04 2.09 2.25 3i3nA1 GLU 239 HB3 0.07 -0.05 0.08 -0.04 1.99 2.05 3i3nA1 GLU 239 HG2 0.09 -0.01 -0.14 -0.04 2.34 2.24 3i3nA1 GLU 239 HG3 0.17 0.03 0.06 -0.04 2.34 2.57 3i3nA1 GLU 240 H 0.05 0.04 -0.01 -0.55 8.60 8.13 3i3nA1 GLU 240 HA 0.05 0.09 0.33 -0.75 4.29 4.00 3i3nA1 GLU 240 HB2 0.03 0.02 0.10 -0.04 2.09 2.20 3i3nA1 GLU 240 HB3 0.02 -0.03 0.07 -0.04 1.99 2.01 3i3nA1 GLU 240 HG2 0.02 -0.10 -0.10 -0.04 2.34 2.12 3i3nA1 GLU 240 HG3 0.02 0.06 -0.37 -0.04 2.34 2.01 3i3nA1 PHE 241 H 0.05 0.14 -0.34 -0.55 8.34 7.64 3i3nA1 PHE 241 HA -0.15 -0.03 0.25 -0.75 4.62 3.93 3i3nA1 PHE 241 HB2 -0.35 0.03 -0.02 -0.04 3.15 2.76 3i3nA1 PHE 241 HB3 -0.66 0.19 -0.07 -0.04 3.06 2.49 3i3nA1 PHE 241 HD2 -0.87 0.01 -0.18 -0.04 7.28 6.20 3i3nA1 PHE 241 HE2 -0.30 -0.00 -0.12 -0.04 7.38 6.92 3i3nA1 PHE 241 HZ -0.00 0.00 -0.10 -0.04 7.32 7.18 3i3nA1 TYR 242 H 0.04 0.33 -0.48 -0.55 8.29 7.63 3i3nA1 TYR 242 HA 0.25 0.07 0.44 -0.75 4.56 4.56 3i3nA1 TYR 242 HB2 0.10 0.10 0.06 -0.04 3.06 3.27 3i3nA1 TYR 242 HB3 0.11 -0.01 0.12 -0.04 2.98 3.16 3i3nA1 TYR 242 HD2 0.26 -0.03 -0.01 -0.04 7.15 7.32 3i3nA1 TYR 242 HE2 0.16 0.13 -0.00 -0.04 6.85 7.09 3i3nA1 THR 243 H 0.04 0.49 -0.45 -0.55 8.28 7.81 3i3nA1 THR 243 HA 0.07 0.17 0.84 -0.75 4.39 4.72 3i3nA1 THR 243 HB 0.05 -0.08 0.10 -0.04 4.32 4.35 3i3nA1 THR 243 HG23 0.06 0.00 -0.08 -0.04 1.22 1.17 3i3nA1 LEU 244 H -0.00 0.30 -0.08 -0.55 8.37 8.04 3i3nA1 LEU 244 HA 0.03 0.03 0.36 -0.75 4.35 4.02 3i3nA1 LEU 244 HB2 -0.24 0.05 0.03 -0.04 1.64 1.45 3i3nA1 LEU 244 HB3 -0.13 -0.03 0.06 -0.04 1.64 1.49 3i3nA1 LEU 244 HG -0.20 0.04 0.04 -0.04 1.64 1.48 3i3nA1 LEU 244 HD13 -0.36 -0.01 -0.05 -0.04 0.93 0.46 3i3nA1 LEU 244 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 3i3nA1 PRO 245 HA 0.33 0.18 0.64 -0.51 4.44 5.08 3i3nA1 PRO 245 HB2 0.26 -0.07 0.06 -0.04 2.28 2.49 3i3nA1 PRO 245 HB3 0.18 0.12 0.10 -0.04 2.02 2.37 3i3nA1 PRO 245 HG2 -0.43 -0.17 0.05 -0.04 2.03 1.44 3i3nA1 PRO 245 HG3 0.08 0.12 0.06 -0.04 2.03 2.25 3i3nA1 PRO 245 HD2 -0.08 0.06 0.21 -0.04 3.68 3.83 3i3nA1 PRO 245 HD3 0.04 0.22 0.15 -0.04 3.65 4.02 3i3nA1 PHE 246 H 0.44 0.21 0.13 -0.55 8.34 8.57 3i3nA1 PHE 246 HA -0.60 0.10 0.32 -0.75 4.62 3.68 3i3nA1 PHE 246 HB2 -0.29 0.09 0.12 -0.04 3.15 3.03 3i3nA1 PHE 246 HB3 -0.25 -0.02 0.15 -0.04 3.06 2.89 3i3nA1 PHE 246 HD2 -0.32 -0.01 -0.07 -0.04 7.28 6.84 3i3nA1 PHE 246 HE2 -0.04 0.03 -0.08 -0.04 7.38 7.25 3i3nA1 PHE 246 HZ -0.01 0.03 -0.08 -0.04 7.32 7.22 3i3nA1 HIS 247 H 0.26 0.13 -0.14 -0.55 8.41 8.12 3i3nA1 HIS 247 HA -0.53 0.07 0.32 -0.75 4.63 3.74 3i3nA1 HIS 247 HB2 -0.09 0.05 0.06 -0.04 3.26 3.24 3i3nA1 HIS 247 HB3 0.04 0.00 0.07 -0.04 3.20 3.28 3i3nA1 HIS 247 HD2 -0.05 0.02 -0.14 -0.04 6.97 6.75 3i3nA1 HIS 247 HE1 0.04 0.04 -0.01 -0.04 7.75 7.76 3i3nA1 LEU 248 H -0.67 0.34 -0.38 -0.55 8.37 7.11 3i3nA1 LEU 248 HA -0.49 0.11 0.62 -0.75 4.35 3.84 3i3nA1 LEU 248 HB2 -0.36 0.15 0.10 -0.04 1.64 1.49 3i3nA1 LEU 248 HB3 -0.17 0.01 -0.05 -0.04 1.64 1.38 3i3nA1 LEU 248 HG -0.92 -0.07 -0.05 -0.04 1.64 0.56 3i3nA1 LEU 248 HD13 -0.13 0.02 -0.00 -0.04 0.93 0.77 3i3nA1 LEU 248 HD23 -0.55 0.01 -0.05 -0.04 0.89 0.26 3i3nA1 ILE 249 H -0.48 0.40 -0.05 -0.55 8.25 7.58 3i3nA1 ILE 249 HA -0.15 0.03 0.32 -0.75 4.18 3.63 3i3nA1 ILE 249 HB -0.99 0.06 0.06 -0.04 1.89 0.98 3i3nA1 ILE 249 HG12 -0.59 0.11 -0.23 -0.04 1.49 0.73 3i3nA1 ILE 249 HG13 -2.04 0.03 -0.18 -0.04 1.21 -1.02 3i3nA1 ILE 249 HG23 -0.60 -0.01 -0.17 -0.04 0.93 0.11 3i3nA1 ILE 249 HD13 -0.63 0.01 -0.09 -0.04 0.88 0.13 3i3nA1 ARG 250 H -0.72 0.67 -0.19 -0.55 8.46 7.67 3i3nA1 ARG 250 HA -0.35 0.04 0.32 -0.75 4.34 3.59 3i3nA1 ARG 250 HB2 -1.21 -0.02 -0.02 -0.04 1.90 0.61 3i3nA1 ARG 250 HB3 -0.62 0.04 0.03 -0.04 1.80 1.21 3i3nA1 ARG 250 HG2 -0.21 0.01 -0.13 -0.04 1.67 1.30 3i3nA1 ARG 250 HG3 -0.22 -0.02 -0.10 -0.04 1.67 1.29 3i3nA1 ARG 250 HD2 -0.21 0.06 -0.20 -0.04 3.22 2.83 3i3nA1 ARG 250 HD3 -0.10 -0.01 -0.12 -0.04 3.22 2.95 3i3nA1 ASP 251 H -0.37 0.37 -0.29 -0.55 8.40 7.56 3i3nA1 ASP 251 HA -0.24 0.01 0.34 -0.75 4.63 3.99 3i3nA1 ASP 251 HB2 -0.53 0.10 0.17 -0.04 2.71 2.40 3i3nA1 ASP 251 HB3 -0.48 -0.06 -0.01 -0.04 2.70 2.11 3i3nA1 TRP 252 H -0.15 0.53 -0.33 -0.55 7.97 7.47 3i3nA1 TRP 252 HA -0.21 0.00 0.47 -0.75 4.62 4.13 3i3nA1 TRP 252 HB2 -0.05 0.13 0.12 -0.04 3.23 3.39 3i3nA1 TRP 252 HB3 -0.06 -0.05 -0.06 -0.04 3.23 3.02 3i3nA1 TRP 252 HD1 -0.10 -0.03 -0.24 -0.04 7.22 6.82 3i3nA1 TRP 252 HE1 -0.13 -0.04 -0.10 -0.04 10.20 9.89 3i3nA1 TRP 252 HE3 -0.36 -0.02 0.05 -0.04 7.59 7.21 3i3nA1 TRP 252 HZ2 -0.64 0.01 -0.08 -0.04 7.44 6.69 3i3nA1 TRP 252 HZ3 -0.19 -0.06 -0.06 -0.04 7.13 6.77 3i3nA1 TRP 252 HH2 -0.20 0.13 0.02 -0.04 7.19 7.10 3i3nA1 LEU 253 H 0.00 0.53 -0.08 -0.55 8.37 8.28 3i3nA1 LEU 253 HA -0.00 0.02 0.44 -0.75 4.35 4.05 3i3nA1 LEU 253 HB2 -0.07 0.09 0.06 -0.04 1.64 1.68 3i3nA1 LEU 253 HB3 -0.03 -0.01 0.01 -0.04 1.64 1.57 3i3nA1 LEU 253 HG 0.01 0.17 0.01 -0.04 1.64 1.79 3i3nA1 LEU 253 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.75 3i3nA1 LEU 253 HD23 0.11 -0.03 -0.07 -0.04 0.89 0.86 3i3nA1 SER 254 H -0.09 0.22 -0.66 -0.55 8.46 7.39 3i3nA1 SER 254 HA -0.06 0.11 0.59 -0.75 4.49 4.37 3i3nA1 SER 254 HB2 -0.13 0.14 0.06 -0.04 3.95 3.98 3i3nA1 SER 254 HB3 -0.08 -0.12 0.08 -0.04 3.93 3.76 3i3nA1 ASP 255 H -0.06 0.32 -0.43 -0.55 8.40 7.69 3i3nA1 ASP 255 HA -0.07 -0.04 0.56 -0.75 4.63 4.32 3i3nA1 ASP 255 HB2 0.00 0.12 0.21 -0.04 2.71 3.00 3i3nA1 ASP 255 HB3 0.00 0.01 0.15 -0.04 2.70 2.82 3i3nA1 LEU 256 H -0.05 0.10 0.22 -0.55 8.37 8.10 3i3nA1 LEU 256 HA -0.04 0.19 0.52 -0.75 4.35 4.26 3i3nA1 LEU 256 HB2 -0.03 -0.06 0.06 -0.04 1.64 1.57 3i3nA1 LEU 256 HB3 -0.03 0.00 0.08 -0.04 1.64 1.65 3i3nA1 LEU 256 HG -0.04 0.06 0.15 -0.04 1.64 1.77 3i3nA1 LEU 256 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 3i3nA1 LEU 256 HD23 -0.04 0.02 -0.04 -0.04 0.89 0.79 3i3nA1 GLU 257 H -0.03 -0.02 -0.05 -0.55 8.60 7.95 3i3nA1 GLU 257 HA -0.02 0.14 0.46 -0.75 4.29 4.11 3i3nA1 GLU 257 HB2 0.01 -0.00 -0.03 -0.04 2.09 2.03 3i3nA1 GLU 257 HB3 0.00 0.00 0.01 -0.04 1.99 1.96 3i3nA1 GLU 257 HG2 -0.02 -0.08 0.06 -0.04 2.34 2.26 3i3nA1 GLU 257 HG3 -0.00 0.01 -0.00 -0.04 2.34 2.31 3i3nA1 ILE 258 H -0.08 0.06 -0.31 -0.55 8.25 7.38 3i3nA1 ILE 258 HA -0.10 -0.02 0.36 -0.75 4.18 3.67 3i3nA1 ILE 258 HB -0.50 -0.06 -0.07 -0.04 1.89 1.22 3i3nA1 ILE 258 HG12 -0.16 0.22 -0.10 -0.04 1.49 1.41 3i3nA1 ILE 258 HG13 -0.12 -0.07 -0.19 -0.04 1.21 0.80 3i3nA1 ILE 258 HG23 -0.62 -0.01 0.02 -0.04 0.93 0.28 3i3nA1 ILE 258 HD13 -0.28 0.01 -0.08 -0.04 0.88 0.50 3i3nA1 THR 259 H 0.05 0.40 0.27 -0.55 8.28 8.44 3i3nA1 THR 259 HA -0.00 0.22 0.95 -0.75 4.39 4.80 3i3nA1 THR 259 HB -0.01 -0.04 0.07 -0.04 4.32 4.30 3i3nA1 THR 259 HG23 0.01 0.02 -0.02 -0.04 1.22 1.19 3i3nA1 VAL 260 H 0.00 0.39 0.13 -0.55 8.24 8.22 3i3nA1 VAL 260 HA 0.04 0.09 0.83 -0.75 4.13 4.33 3i3nA1 VAL 260 HB 0.04 -0.12 0.01 -0.04 2.12 2.00 3i3nA1 VAL 260 HG13 0.20 0.00 -0.34 -0.04 0.97 0.79 3i3nA1 VAL 260 HG23 0.02 0.04 -0.24 -0.04 0.95 0.73 3i3nA1 ASP 261 H -0.03 0.10 0.15 -0.55 8.40 8.07 3i3nA1 ASP 261 HA -0.06 0.15 0.52 -0.75 4.63 4.48 3i3nA1 ASP 261 HB2 -0.04 -0.06 0.15 -0.04 2.71 2.72 3i3nA1 ASP 261 HB3 -0.05 0.03 0.05 -0.04 2.70 2.69 3i3nA1 SER 262 H -0.02 0.11 0.03 -0.55 8.46 8.03 3i3nA1 SER 262 HA -0.03 0.30 0.72 -0.75 4.49 4.72 3i3nA1 SER 262 HB2 -0.08 0.03 0.12 -0.04 3.95 3.99 3i3nA1 SER 262 HB3 -0.06 0.16 -0.19 -0.04 3.93 3.80 3i3nA1 GLU 263 H -0.03 0.35 0.15 -0.55 8.60 8.52 3i3nA1 GLU 263 HA 0.00 0.13 0.44 -0.75 4.29 4.10 3i3nA1 GLU 263 HB2 -0.02 0.07 0.07 -0.04 2.09 2.17 3i3nA1 GLU 263 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 3i3nA1 GLU 263 HG2 -0.02 -0.00 0.08 -0.04 2.34 2.36 3i3nA1 GLU 263 HG3 -0.02 0.08 0.10 -0.04 2.34 2.47 3i3nA1 GLU 264 H -0.11 0.10 -0.33 -0.55 8.60 7.71 3i3nA1 GLU 264 HA -0.14 0.09 0.29 -0.75 4.29 3.77 3i3nA1 GLU 264 HB2 -0.28 -0.04 0.01 -0.04 2.09 1.74 3i3nA1 GLU 264 HB3 -0.69 0.02 -0.08 -0.04 1.99 1.20 3i3nA1 GLU 264 HG2 -0.92 -0.00 -0.01 -0.04 2.34 1.37 3i3nA1 GLU 264 HG3 -0.79 0.01 -0.05 -0.04 2.34 1.47 3i3nA1 VAL 265 H -0.04 0.22 -0.32 -0.55 8.24 7.55 3i3nA1 VAL 265 HA 0.04 0.05 0.34 -0.75 4.13 3.80 3i3nA1 VAL 265 HB 0.02 0.09 0.02 -0.04 2.12 2.20 3i3nA1 VAL 265 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.90 3i3nA1 VAL 265 HG23 -0.03 -0.01 0.08 -0.04 0.95 0.95 3i3nA1 LEU 266 H 0.06 0.25 -0.27 -0.55 8.37 7.86 3i3nA1 LEU 266 HA 0.11 0.04 0.33 -0.75 4.35 4.08 3i3nA1 LEU 266 HB2 0.08 0.16 0.09 -0.04 1.64 1.93 3i3nA1 LEU 266 HB3 0.09 0.03 0.01 -0.04 1.64 1.73 3i3nA1 LEU 266 HG 0.06 -0.04 0.06 -0.04 1.64 1.68 3i3nA1 LEU 266 HD13 0.02 0.02 -0.00 -0.04 0.93 0.93 3i3nA1 LEU 266 HD23 0.18 -0.02 -0.10 -0.04 0.89 0.92 3i3nA1 PHE 267 H 0.26 0.37 -0.36 -0.55 8.34 8.05 3i3nA1 PHE 267 HA 0.15 0.05 0.45 -0.75 4.62 4.51 3i3nA1 PHE 267 HB2 0.16 -0.00 0.04 -0.04 3.15 3.31 3i3nA1 PHE 267 HB3 0.22 0.19 0.13 -0.04 3.06 3.55 3i3nA1 PHE 267 HD2 0.35 0.02 -0.10 -0.04 7.28 7.52 3i3nA1 PHE 267 HE2 0.40 0.03 -0.10 -0.04 7.38 7.66 3i3nA1 PHE 267 HZ 0.23 0.06 0.02 -0.04 7.32 7.59 3i3nA1 GLU 268 H 0.25 0.42 -0.06 -0.55 8.60 8.66 3i3nA1 GLU 268 HA 0.01 -0.01 0.39 -0.75 4.29 3.93 3i3nA1 GLU 268 HB2 0.10 0.14 0.17 -0.04 2.09 2.46 3i3nA1 GLU 268 HB3 0.07 -0.02 0.01 -0.04 1.99 2.01 3i3nA1 GLU 268 HG2 0.19 -0.02 0.01 -0.04 2.34 2.48 3i3nA1 GLU 268 HG3 0.37 0.03 0.01 -0.04 2.34 2.71 3i3nA1 THR 269 H 0.11 0.48 -0.36 -0.55 8.28 7.97 3i3nA1 THR 269 HA 0.24 0.05 0.41 -0.75 4.39 4.34 3i3nA1 THR 269 HB 0.15 0.14 0.10 -0.04 4.32 4.66 3i3nA1 THR 269 HG23 0.25 -0.00 -0.12 -0.04 1.22 1.31 3i3nA1 VAL 270 H 0.12 0.52 -0.12 -0.55 8.24 8.20 3i3nA1 VAL 270 HA 0.26 0.02 0.35 -0.75 4.13 4.01 3i3nA1 VAL 270 HB 0.06 0.10 0.14 -0.04 2.12 2.37 3i3nA1 VAL 270 HG13 0.15 -0.03 -0.16 -0.04 0.97 0.89 3i3nA1 VAL 270 HG23 0.08 0.07 -0.03 -0.04 0.95 1.02 3i3nA1 LEU 271 H -0.05 0.53 -0.20 -0.55 8.37 8.11 3i3nA1 LEU 271 HA 0.13 -0.05 0.33 -0.75 4.35 4.00 3i3nA1 LEU 271 HB2 -0.09 0.17 0.13 -0.04 1.64 1.82 3i3nA1 LEU 271 HB3 -0.03 -0.05 -0.04 -0.04 1.64 1.48 3i3nA1 LEU 271 HG -0.65 0.12 0.01 -0.04 1.64 1.08 3i3nA1 LEU 271 HD13 -0.05 -0.00 -0.02 -0.04 0.93 0.82 3i3nA1 LEU 271 HD23 0.00 -0.03 -0.00 -0.04 0.89 0.82 3i3nA1 LYS 272 H 0.05 0.50 -0.21 -0.55 8.42 8.20 3i3nA1 LYS 272 HA -0.07 -0.04 0.38 -0.75 4.32 3.84 3i3nA1 LYS 272 HB2 -0.14 0.14 0.15 -0.04 1.87 1.98 3i3nA1 LYS 272 HB3 -0.57 -0.02 -0.00 -0.04 1.79 1.16 3i3nA1 LYS 272 HG2 -0.14 -0.08 0.02 -0.04 1.46 1.22 3i3nA1 LYS 272 HG3 -0.06 0.12 0.10 -0.04 1.46 1.58 3i3nA1 LYS 272 HD2 -0.07 -0.08 -0.02 -0.04 1.69 1.47 3i3nA1 LYS 272 HD3 -0.09 0.04 -0.04 -0.04 1.68 1.55 3i3nA1 LYS 272 HE2 -0.76 0.03 -0.02 -0.04 2.99 2.20 3i3nA1 LYS 272 HE3 -0.22 -0.07 -0.01 -0.04 2.99 2.65 3i3nA1 TRP 273 H 0.42 0.58 -0.15 -0.55 7.97 8.27 3i3nA1 TRP 273 HA 0.23 0.08 0.37 -0.75 4.62 4.55 3i3nA1 TRP 273 HB2 0.31 0.05 0.06 -0.04 3.23 3.61 3i3nA1 TRP 273 HB3 0.19 0.03 0.07 -0.04 3.23 3.48 3i3nA1 TRP 273 HD1 0.08 -0.02 -0.02 -0.04 7.22 7.22 3i3nA1 TRP 273 HE1 -0.03 0.37 -0.18 -0.04 10.20 10.32 3i3nA1 TRP 273 HE3 0.21 0.03 -0.22 -0.04 7.59 7.57 3i3nA1 TRP 273 HZ2 0.07 -0.08 -0.09 -0.04 7.44 7.30 3i3nA1 TRP 273 HZ3 0.40 -0.03 -0.05 -0.04 7.13 7.40 3i3nA1 TRP 273 HH2 0.17 -0.08 0.02 -0.04 7.19 7.26 3i3nA1 VAL 274 H 0.35 0.54 -0.21 -0.55 8.24 8.37 3i3nA1 VAL 274 HA -0.03 0.01 0.37 -0.75 4.13 3.73 3i3nA1 VAL 274 HB 0.21 0.14 0.11 -0.04 2.12 2.54 3i3nA1 VAL 274 HG13 0.08 -0.05 -0.23 -0.04 0.97 0.73 3i3nA1 VAL 274 HG23 0.57 0.02 -0.08 -0.04 0.95 1.41 3i3nA1 GLN 275 H 0.03 0.80 0.01 -0.55 8.47 8.76 3i3nA1 GLN 275 HA -0.04 -0.09 0.38 -0.75 4.36 3.85 3i3nA1 GLN 275 HB2 -0.04 0.12 0.09 -0.04 2.15 2.27 3i3nA1 GLN 275 HB3 -0.04 -0.06 0.07 -0.04 2.02 1.94 3i3nA1 GLN 275 HG2 -0.03 -0.10 0.04 -0.04 2.40 2.27 3i3nA1 GLN 275 HG3 -0.00 0.07 0.07 -0.04 2.39 2.49 3i3nA1 GLN 275 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 3i3nA1 GLN 275 HE22 -0.03 -0.07 -0.01 -0.04 7.69 7.55 3i3nA1 ARG 276 H -0.11 0.35 -0.74 -0.55 8.46 7.41 3i3nA1 ARG 276 HA -0.09 -0.02 0.44 -0.75 4.34 3.92 3i3nA1 ARG 276 HB2 -0.10 0.11 0.14 -0.04 1.90 2.01 3i3nA1 ARG 276 HB3 -0.27 0.15 0.10 -0.04 1.80 1.73 3i3nA1 ARG 276 HG2 -0.06 0.21 0.05 -0.04 1.67 1.83 3i3nA1 ARG 276 HG3 -0.09 -0.10 -0.02 -0.04 1.67 1.42 3i3nA1 ARG 276 HD2 -0.05 -0.05 0.08 -0.04 3.22 3.16 3i3nA1 ARG 276 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 3i3nA1 ASN 277 H -0.19 0.42 -0.34 -0.55 8.53 7.88 3i3nA1 ASN 277 HA -0.09 0.08 0.61 -0.75 4.76 4.61 3i3nA1 ASN 277 HB2 -0.14 0.15 -0.13 -0.04 2.88 2.72 3i3nA1 ASN 277 HB3 -0.22 0.03 0.10 -0.04 2.79 2.66 3i3nA1 ASN 277 HD21 -0.04 -0.04 0.04 -0.04 7.03 6.95 3i3nA1 ASN 277 HD22 -0.06 0.11 0.03 -0.04 7.74 7.79 3i3nA1 ALA 278 H -0.07 0.26 -0.02 -0.55 8.40 8.03 3i3nA1 ALA 278 HA -0.05 0.09 0.38 -0.75 4.34 4.00 3i3nA1 ALA 278 HB3 -0.04 0.01 0.10 -0.04 1.41 1.43 3i3nA1 GLU 279 H -0.05 0.08 -0.25 -0.55 8.60 7.83 3i3nA1 GLU 279 HA -0.04 0.04 0.34 -0.75 4.29 3.88 3i3nA1 GLU 279 HB2 -0.04 -0.08 0.13 -0.04 2.09 2.07 3i3nA1 GLU 279 HB3 -0.03 0.04 0.04 -0.04 1.99 2.00 3i3nA1 GLU 279 HG2 -0.04 -0.01 0.05 -0.04 2.34 2.29 3i3nA1 GLU 279 HG3 -0.03 0.05 0.04 -0.04 2.34 2.36 3i3nA1 GLU 280 H -0.05 0.15 0.02 -0.55 8.60 8.18 3i3nA1 GLU 280 HA -0.05 0.14 0.70 -0.75 4.29 4.33 3i3nA1 GLU 280 HB2 -0.01 0.05 0.09 -0.04 2.09 2.18 3i3nA1 GLU 280 HB3 0.04 -0.00 0.18 -0.04 1.99 2.16 3i3nA1 GLU 280 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 3i3nA1 GLU 280 HG3 -0.02 -0.07 0.02 -0.04 2.34 2.22 3i3nA1 ARG 281 H -0.06 0.36 -0.37 -0.55 8.46 7.84 3i3nA1 ARG 281 HA 0.20 0.19 1.11 -0.75 4.34 5.09 3i3nA1 ARG 281 HB2 -0.16 0.22 0.04 -0.04 1.90 1.96 3i3nA1 ARG 281 HB3 -0.16 -0.10 -0.00 -0.04 1.80 1.49 3i3nA1 ARG 281 HG2 -0.46 -0.05 -0.12 -0.04 1.67 1.00 3i3nA1 ARG 281 HG3 -0.28 -0.04 -0.11 -0.04 1.67 1.21 3i3nA1 ARG 281 HD2 -0.64 -0.08 0.06 -0.04 3.22 2.53 3i3nA1 ARG 281 HD3 -1.94 0.03 -0.08 -0.04 3.22 1.18 3i3nA1 GLU 282 H -0.01 0.67 0.19 -0.55 8.60 8.91 3i3nA1 GLU 282 HA 0.12 -0.02 0.38 -0.75 4.29 4.02 3i3nA1 GLU 282 HB2 -0.02 0.25 0.19 -0.04 2.09 2.46 3i3nA1 GLU 282 HB3 -0.02 -0.03 0.03 -0.04 1.99 1.93 3i3nA1 GLU 282 HG2 -0.05 -0.07 0.09 -0.04 2.34 2.27 3i3nA1 GLU 282 HG3 -0.02 0.03 0.11 -0.04 2.34 2.41 3i3nA1 ARG 283 H -0.08 0.16 -0.76 -0.55 8.46 7.23 3i3nA1 ARG 283 HA -0.04 0.08 0.51 -0.75 4.34 4.14 3i3nA1 ARG 283 HB2 -0.34 -0.00 0.03 -0.04 1.90 1.54 3i3nA1 ARG 283 HB3 -0.15 -0.00 0.05 -0.04 1.80 1.66 3i3nA1 ARG 283 HG2 -0.16 0.02 -0.15 -0.04 1.67 1.34 3i3nA1 ARG 283 HG3 -0.45 0.09 -0.24 -0.04 1.67 1.03 3i3nA1 ARG 283 HD2 -0.18 -0.04 0.01 -0.04 3.22 2.97 3i3nA1 ARG 283 HD3 -0.22 0.08 0.03 -0.04 3.22 3.08 3i3nA1 TYR 284 H 0.20 0.72 -0.16 -0.55 8.29 8.49 3i3nA1 TYR 284 HA 0.01 0.16 0.88 -0.75 4.56 4.86 3i3nA1 TYR 284 HB2 0.49 0.17 0.08 -0.04 3.06 3.77 3i3nA1 TYR 284 HB3 0.32 -0.07 0.03 -0.04 2.98 3.22 3i3nA1 TYR 284 HD2 -0.12 0.02 0.07 -0.04 7.15 7.08 3i3nA1 TYR 284 HE2 -0.16 0.04 0.03 -0.04 6.85 6.72 3i3nA1 PHE 285 H 0.42 0.25 -0.12 -0.55 8.34 8.34 3i3nA1 PHE 285 HA 0.29 0.05 0.30 -0.75 4.62 4.51 3i3nA1 PHE 285 HB2 0.15 0.04 0.12 -0.04 3.15 3.42 3i3nA1 PHE 285 HB3 0.11 0.05 0.11 -0.04 3.06 3.28 3i3nA1 PHE 285 HD2 0.10 0.02 -0.15 -0.04 7.28 7.21 3i3nA1 PHE 285 HE2 -0.15 0.03 -0.18 -0.04 7.38 7.04 3i3nA1 PHE 285 HZ 0.13 0.03 -0.14 -0.04 7.32 7.30 3i3nA1 GLU 286 H 0.31 0.20 -0.23 -0.55 8.60 8.33 3i3nA1 GLU 286 HA 0.17 0.04 0.36 -0.75 4.29 4.10 3i3nA1 GLU 286 HB2 0.19 0.01 0.06 -0.04 2.09 2.32 3i3nA1 GLU 286 HB3 0.15 0.05 0.02 -0.04 1.99 2.17 3i3nA1 GLU 286 HG2 0.13 0.06 -0.29 -0.04 2.34 2.19 3i3nA1 GLU 286 HG3 0.15 -0.03 -0.03 -0.04 2.34 2.39 3i3nA1 GLU 287 H 0.19 0.21 -0.22 -0.55 8.60 8.24 3i3nA1 GLU 287 HA 0.13 0.05 0.39 -0.75 4.29 4.11 3i3nA1 GLU 287 HB2 0.18 -0.03 0.09 -0.04 2.09 2.29 3i3nA1 GLU 287 HB3 0.34 0.09 0.04 -0.04 1.99 2.41 3i3nA1 GLU 287 HG2 0.19 0.03 -0.09 -0.04 2.34 2.44 3i3nA1 GLU 287 HG3 0.14 -0.02 0.04 -0.04 2.34 2.46 3i3nA1 LEU 288 H 0.17 0.40 -0.25 -0.55 8.37 8.14 3i3nA1 LEU 288 HA 0.02 0.09 0.45 -0.75 4.35 4.16 3i3nA1 LEU 288 HB2 0.04 0.07 0.08 -0.04 1.64 1.79 3i3nA1 LEU 288 HB3 0.00 -0.02 -0.08 -0.04 1.64 1.50 3i3nA1 LEU 288 HG 0.33 0.06 -0.12 -0.04 1.64 1.87 3i3nA1 LEU 288 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 3i3nA1 LEU 288 HD23 -0.24 0.00 -0.14 -0.04 0.89 0.47 3i3nA1 PHE 289 H -0.05 0.78 0.05 -0.55 8.34 8.57 3i3nA1 PHE 289 HA -0.12 -0.02 0.34 -0.75 4.62 4.07 3i3nA1 PHE 289 HB2 -0.81 0.02 0.03 -0.04 3.15 2.36 3i3nA1 PHE 289 HB3 -0.13 0.06 0.09 -0.04 3.06 3.04 3i3nA1 PHE 289 HD2 0.07 0.01 -0.10 -0.04 7.28 7.22 3i3nA1 PHE 289 HE2 0.23 0.00 -0.05 -0.04 7.38 7.53 3i3nA1 PHE 289 HZ 0.08 -0.02 -0.09 -0.04 7.32 7.25 3i3nA1 LYS 290 H 0.11 0.45 -0.30 -0.55 8.42 8.12 3i3nA1 LYS 290 HA -0.01 -0.01 0.35 -0.75 4.32 3.89 3i3nA1 LYS 290 HB2 0.06 0.15 0.02 -0.04 1.87 2.06 3i3nA1 LYS 290 HB3 0.04 -0.05 0.07 -0.04 1.79 1.81 3i3nA1 LYS 290 HG2 0.13 -0.08 0.01 -0.04 1.46 1.49 3i3nA1 LYS 290 HG3 0.15 0.32 0.08 -0.04 1.46 1.96 3i3nA1 LYS 290 HD2 0.08 0.01 -0.03 -0.04 1.69 1.72 3i3nA1 LYS 290 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.67 3i3nA1 LYS 290 HE2 0.10 -0.04 -0.05 -0.04 2.99 2.96 3i3nA1 LYS 290 HE3 0.11 -0.04 -0.14 -0.04 2.99 2.88 3i3nA1 LEU 291 H -0.05 0.43 -0.69 -0.55 8.37 7.51 3i3nA1 LEU 291 HA -0.04 0.06 0.57 -0.75 4.35 4.19 3i3nA1 LEU 291 HB2 -0.05 0.17 0.07 -0.04 1.64 1.79 3i3nA1 LEU 291 HB3 -0.05 0.03 -0.06 -0.04 1.64 1.52 3i3nA1 LEU 291 HG -0.01 0.16 0.01 -0.04 1.64 1.76 3i3nA1 LEU 291 HD13 -0.08 -0.04 -0.04 -0.04 0.93 0.73 3i3nA1 LEU 291 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.72 3i3nA1 LEU 292 H -0.18 0.40 -0.17 -0.55 8.37 7.88 3i3nA1 LEU 292 HA -0.06 0.07 0.51 -0.75 4.35 4.12 3i3nA1 LEU 292 HB2 -0.35 0.06 0.04 -0.04 1.64 1.35 3i3nA1 LEU 292 HB3 -0.08 -0.11 -0.06 -0.04 1.64 1.35 3i3nA1 LEU 292 HG -0.10 0.14 0.02 -0.04 1.64 1.66 3i3nA1 LEU 292 HD13 0.08 -0.03 -0.05 -0.04 0.93 0.89 3i3nA1 LEU 292 HD23 0.04 0.01 -0.18 -0.04 0.89 0.73 3i3nA1 ARG 293 H -0.05 0.15 0.06 -0.55 8.46 8.07 3i3nA1 ARG 293 HA -0.06 0.21 0.86 -0.75 4.34 4.59 3i3nA1 ARG 293 HB2 -0.03 -0.02 0.19 -0.04 1.90 2.00 3i3nA1 ARG 293 HB3 -0.04 -0.08 0.06 -0.04 1.80 1.71 3i3nA1 ARG 293 HG2 -0.04 0.03 -0.06 -0.04 1.67 1.56 3i3nA1 ARG 293 HG3 -0.04 0.17 -0.12 -0.04 1.67 1.63 3i3nA1 ARG 293 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 3i3nA1 ARG 293 HD3 -0.03 -0.06 -0.01 -0.04 3.22 3.08 3i3nA1 LEU 294 H -0.08 0.39 -0.10 -0.55 8.37 8.04 3i3nA1 LEU 294 HA -0.01 0.05 0.31 -0.75 4.35 3.94 3i3nA1 LEU 294 HB2 -0.01 0.01 0.05 -0.04 1.64 1.65 3i3nA1 LEU 294 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.62 3i3nA1 LEU 294 HG -0.19 0.15 -0.07 -0.04 1.64 1.50 3i3nA1 LEU 294 HD13 -0.00 0.01 -0.15 -0.04 0.93 0.74 3i3nA1 LEU 294 HD23 -0.19 -0.02 -0.11 -0.04 0.89 0.54 3i3nA1 SER 295 H -0.03 0.11 -0.20 -0.55 8.46 7.80 3i3nA1 SER 295 HA -0.16 0.07 0.30 -0.75 4.49 3.94 3i3nA1 SER 295 HB2 -0.15 0.03 0.06 -0.04 3.95 3.85 3i3nA1 SER 295 HB3 -0.09 -0.01 0.07 -0.04 3.93 3.86 3i3nA1 GLN 296 H 0.00 0.36 -0.91 -0.55 8.47 7.38 3i3nA1 GLN 296 HA 0.02 0.21 0.74 -0.75 4.36 4.58 3i3nA1 GLN 296 HB2 -0.01 0.17 0.13 -0.04 2.15 2.40 3i3nA1 GLN 296 HB3 -0.00 -0.07 0.12 -0.04 2.02 2.02 3i3nA1 GLN 296 HG2 -0.03 -0.09 -0.17 -0.04 2.40 2.08 3i3nA1 GLN 296 HG3 -0.02 0.01 -0.00 -0.04 2.39 2.33 3i3nA1 GLN 296 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 3i3nA1 GLN 296 HE22 -0.01 -0.03 0.04 -0.04 7.69 7.64 3i3nA1 LYS 298 HA -0.08 0.12 0.22 -0.75 4.32 3.83 3i3nA1 LYS 298 HB2 0.04 -0.12 0.16 -0.04 1.87 1.90 3i3nA1 LYS 298 HB3 -0.00 -0.10 0.05 -0.04 1.79 1.70 3i3nA1 LYS 298 HG2 -0.01 0.09 0.08 -0.04 1.46 1.58 3i3nA1 LYS 298 HG3 -0.01 0.03 0.20 -0.04 1.46 1.64 3i3nA1 LYS 298 HD2 0.01 -0.04 0.06 -0.04 1.69 1.67 3i3nA1 LYS 298 HD3 0.01 -0.02 0.05 -0.04 1.68 1.68 3i3nA1 LYS 298 HE2 0.00 0.05 0.04 -0.04 2.99 3.04 3i3nA1 LYS 298 HE3 -0.01 0.02 0.06 -0.04 2.99 3.02 3i3nA1 PRO 299 HA -0.20 0.06 0.41 -0.51 4.44 4.20 3i3nA1 PRO 299 HB2 -0.12 -0.00 0.04 -0.04 2.28 2.17 3i3nA1 PRO 299 HB3 -0.15 0.06 0.09 -0.04 2.02 1.98 3i3nA1 PRO 299 HG2 -0.23 0.09 0.05 -0.04 2.03 1.90 3i3nA1 PRO 299 HG3 -1.05 0.08 0.07 -0.04 2.03 1.09 3i3nA1 PRO 299 HD2 -0.15 0.07 0.17 -0.04 3.68 3.74 3i3nA1 PRO 299 HD3 -0.39 0.23 0.14 -0.04 3.65 3.59 3i3nA1 THR 300 H -0.03 0.12 -0.36 -0.55 8.28 7.46 3i3nA1 THR 300 HA -0.02 0.09 0.34 -0.75 4.39 4.05 3i3nA1 THR 300 HB 0.09 -0.01 0.01 -0.04 4.32 4.37 3i3nA1 THR 300 HG23 0.01 0.01 -0.02 -0.04 1.22 1.19 3i3nA1 TYR 301 H 0.17 0.19 -0.08 -0.55 8.29 8.02 3i3nA1 TYR 301 HA 0.19 0.01 0.40 -0.75 4.56 4.41 3i3nA1 TYR 301 HB2 0.06 -0.02 0.13 -0.04 3.06 3.19 3i3nA1 TYR 301 HB3 0.01 0.21 0.11 -0.04 2.98 3.27 3i3nA1 TYR 301 HD2 0.03 0.03 -0.11 -0.04 7.15 7.06 3i3nA1 TYR 301 HE2 -0.09 0.02 -0.06 -0.04 6.85 6.68 3i3nA1 LEU 302 H 0.08 0.59 -0.15 -0.55 8.37 8.34 3i3nA1 LEU 302 HA 0.01 -0.04 0.38 -0.75 4.35 3.95 3i3nA1 LEU 302 HB2 -0.01 0.09 0.12 -0.04 1.64 1.80 3i3nA1 LEU 302 HB3 0.02 -0.02 -0.04 -0.04 1.64 1.57 3i3nA1 LEU 302 HG 0.06 0.13 -0.06 -0.04 1.64 1.73 3i3nA1 LEU 302 HD13 0.09 0.03 -0.13 -0.04 0.93 0.88 3i3nA1 LEU 302 HD23 0.05 -0.03 0.00 -0.04 0.89 0.88 3i3nA1 THR 303 H -0.04 0.54 -0.11 -0.55 8.28 8.13 3i3nA1 THR 303 HA -0.04 0.07 0.69 -0.75 4.39 4.36 3i3nA1 THR 303 HB -0.04 -0.03 0.05 -0.04 4.32 4.26 3i3nA1 THR 303 HG23 -0.02 0.01 0.01 -0.04 1.22 1.18 3i3nA1 ARG 304 H -0.13 0.53 -0.01 -0.55 8.46 8.30 3i3nA1 ARG 304 HA -0.20 0.12 0.66 -0.75 4.34 4.17 3i3nA1 ARG 304 HB2 -0.17 -0.00 0.10 -0.04 1.90 1.78 3i3nA1 ARG 304 HB3 -0.39 -0.04 0.02 -0.04 1.80 1.36 3i3nA1 ARG 304 HG2 -0.72 -0.01 -0.08 -0.04 1.67 0.82 3i3nA1 ARG 304 HG3 -0.24 -0.01 0.06 -0.04 1.67 1.44 3i3nA1 ARG 304 HD2 -0.13 -0.04 -0.08 -0.04 3.22 2.93 3i3nA1 ARG 304 HD3 -0.11 -0.02 -0.03 -0.04 3.22 3.02 3i3nA1 HIS 305 H -0.28 0.57 0.06 -0.55 8.41 8.21 3i3nA1 HIS 305 HA -0.14 0.21 0.98 -0.75 4.63 4.92 3i3nA1 HIS 305 HB2 -1.26 0.03 0.09 -0.04 3.26 2.08 3i3nA1 HIS 305 HB3 -0.40 -0.04 -0.02 -0.04 3.20 2.71 3i3nA1 HIS 305 HD2 -0.25 -0.08 -0.04 -0.04 6.97 6.56 3i3nA1 HIS 305 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.63 3i3nA1 VAL 306 H -0.24 0.41 0.16 -0.55 8.24 8.02 3i3nA1 VAL 306 HA -0.33 0.03 0.47 -0.75 4.13 3.54 3i3nA1 VAL 306 HB -0.09 0.22 0.31 -0.04 2.12 2.52 3i3nA1 VAL 306 HG13 -0.08 -0.01 -0.12 -0.04 0.97 0.72 3i3nA1 VAL 306 HG23 -0.39 0.00 -0.08 -0.04 0.95 0.44 3i3nA1 LYS 307 H -0.04 0.62 0.14 -0.55 8.42 8.58 3i3nA1 LYS 307 HA 0.02 -0.02 0.32 -0.75 4.32 3.88 3i3nA1 LYS 307 HB2 0.00 0.03 0.15 -0.04 1.87 2.01 3i3nA1 LYS 307 HB3 -0.02 0.14 0.07 -0.04 1.79 1.93 3i3nA1 LYS 307 HG2 -0.00 0.00 -0.13 -0.04 1.46 1.29 3i3nA1 LYS 307 HG3 0.02 -0.05 0.03 -0.04 1.46 1.41 3i3nA1 LYS 307 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 3i3nA1 LYS 307 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 3i3nA1 LYS 307 HE2 -0.01 0.07 0.04 -0.04 2.99 3.04 3i3nA1 LYS 307 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.91 3i3nA1 PRO 308 HA -0.01 0.04 0.39 -0.51 4.44 4.35 3i3nA1 PRO 308 HB2 -0.01 0.05 -0.15 -0.04 2.28 2.12 3i3nA1 PRO 308 HB3 -0.03 -0.04 0.01 -0.04 2.02 1.92 3i3nA1 PRO 308 HG2 -0.10 0.22 -0.25 -0.04 2.03 1.85 3i3nA1 PRO 308 HG3 -0.05 0.02 -0.04 -0.04 2.03 1.91 3i3nA1 PRO 308 HD2 -0.05 -0.05 -0.94 -0.04 3.68 2.60 3i3nA1 PRO 308 HD3 -0.05 0.13 -0.20 -0.04 3.65 3.49 3i3nA1 GLU 309 H 0.07 0.39 -0.47 -0.55 8.60 8.04 3i3nA1 GLU 309 HA 0.05 -0.02 0.42 -0.75 4.29 3.99 3i3nA1 GLU 309 HB2 0.26 0.28 0.17 -0.04 2.09 2.76 3i3nA1 GLU 309 HB3 0.24 0.03 0.12 -0.04 1.99 2.34 3i3nA1 GLU 309 HG2 0.19 0.02 0.01 -0.04 2.34 2.52 3i3nA1 GLU 309 HG3 0.02 -0.27 -0.09 -0.04 2.34 1.95 3i3nA1 ARG 310 H -0.01 0.14 0.20 -0.55 8.46 8.24 3i3nA1 ARG 310 HA -0.04 0.12 0.37 -0.75 4.34 4.03 3i3nA1 ARG 310 HB2 -0.07 -0.05 0.18 -0.04 1.90 1.92 3i3nA1 ARG 310 HB3 -0.07 0.02 -0.01 -0.04 1.80 1.69 3i3nA1 ARG 310 HG2 -0.03 0.03 0.08 -0.04 1.67 1.71 3i3nA1 ARG 310 HG3 -0.02 0.04 0.13 -0.04 1.67 1.77 3i3nA1 ARG 310 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.15 3i3nA1 ARG 310 HD3 -0.03 0.02 0.03 -0.04 3.22 3.21 3i3nA1 LEU 311 H -0.19 0.11 -0.08 -0.55 8.37 7.66 3i3nA1 LEU 311 HA -0.31 0.05 0.34 -0.75 4.35 3.68 3i3nA1 LEU 311 HB2 -0.85 0.02 0.00 -0.04 1.64 0.77 3i3nA1 LEU 311 HB3 -1.83 0.01 0.00 -0.04 1.64 -0.23 3i3nA1 LEU 311 HG -0.29 -0.05 0.06 -0.04 1.64 1.32 3i3nA1 LEU 311 HD13 -0.36 0.01 -0.00 -0.04 0.93 0.53 3i3nA1 LEU 311 HD23 -0.26 0.01 0.03 -0.04 0.89 0.62 3i3nA1 VAL 312 H -0.09 0.25 -0.48 -0.55 8.24 7.37 3i3nA1 VAL 312 HA -0.10 -0.01 0.50 -0.75 4.13 3.77 3i3nA1 VAL 312 HB 0.02 0.30 0.08 -0.04 2.12 2.48 3i3nA1 VAL 312 HG13 -0.07 -0.04 -0.26 -0.04 0.97 0.55 3i3nA1 VAL 312 HG23 0.14 -0.04 -0.06 -0.04 0.95 0.95 3i3nA1 ALA 313 H -0.04 0.58 0.02 -0.55 8.40 8.41 3i3nA1 ALA 313 HA -0.02 0.01 0.38 -0.75 4.34 3.96 3i3nA1 ALA 313 HB3 -0.02 0.03 0.03 -0.04 1.41 1.40 3i3nA1 ASN 314 H -0.06 0.57 -0.12 -0.55 8.53 8.38 3i3nA1 ASN 314 HA -0.02 0.04 0.42 -0.75 4.76 4.45 3i3nA1 ASN 314 HB2 -0.07 0.05 -0.00 -0.04 2.88 2.82 3i3nA1 ASN 314 HB3 -0.04 -0.06 0.05 -0.04 2.79 2.70 3i3nA1 ASN 314 HD21 -0.05 -0.11 0.01 -0.04 7.03 6.84 3i3nA1 ASN 314 HD22 -0.07 0.77 0.06 -0.04 7.74 8.45 3i3nA1 ASN 315 H -0.03 0.37 -0.55 -0.55 8.53 7.77 3i3nA1 ASN 315 HA 0.01 0.12 0.99 -0.75 4.76 5.13 3i3nA1 ASN 315 HB2 0.03 0.09 0.05 -0.04 2.88 3.01 3i3nA1 ASN 315 HB3 0.02 0.07 0.22 -0.04 2.79 3.07 3i3nA1 ASN 315 HD21 0.08 -0.01 0.02 -0.04 7.03 7.08 3i3nA1 ASN 315 HD22 0.08 0.08 0.03 -0.04 7.74 7.88 3i3nA1 GLU 316 H 0.02 0.23 0.15 -0.55 8.60 8.45 3i3nA1 GLU 316 HA 0.02 0.15 0.43 -0.75 4.29 4.14 3i3nA1 GLU 316 HB2 0.02 0.01 0.04 -0.04 2.09 2.13 3i3nA1 GLU 316 HB3 0.01 0.09 0.11 -0.04 1.99 2.17 3i3nA1 GLU 316 HG2 0.02 0.01 0.15 -0.04 2.34 2.49 3i3nA1 GLU 316 HG3 0.03 -0.04 -0.01 -0.04 2.34 2.28 3i3nA1 VAL 317 H 0.04 0.12 -0.09 -0.55 8.24 7.77 3i3nA1 VAL 317 HA 0.06 0.09 0.41 -0.75 4.13 3.94 3i3nA1 VAL 317 HB 0.08 -0.00 0.01 -0.04 2.12 2.17 3i3nA1 VAL 317 HG13 0.09 0.02 -0.03 -0.04 0.97 1.01 3i3nA1 VAL 317 HG23 0.05 0.00 0.05 -0.04 0.95 1.01 3i3nA1 CYS 318 H 0.05 0.16 -0.47 -0.55 8.50 7.69 3i3nA1 CYS 318 HA 0.17 0.09 0.57 -0.75 4.58 4.65 3i3nA1 CYS 318 HB2 -0.06 0.38 0.24 -0.04 2.97 3.49 3i3nA1 CYS 318 HB3 -0.44 -0.03 0.01 -0.04 2.97 2.46 3i3nA1 VAL 319 H 0.02 0.58 0.11 -0.55 8.24 8.40 3i3nA1 VAL 319 HA 0.04 0.03 0.36 -0.75 4.13 3.80 3i3nA1 VAL 319 HB 0.02 -0.02 0.09 -0.04 2.12 2.18 3i3nA1 VAL 319 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.89 3i3nA1 VAL 319 HG23 -0.00 0.12 0.01 -0.04 0.95 1.05 3i3nA1 LYS 320 H 0.05 0.54 -0.30 -0.55 8.42 8.17 3i3nA1 LYS 320 HA 0.05 -0.00 0.39 -0.75 4.32 4.00 3i3nA1 LYS 320 HB2 0.04 0.02 0.10 -0.04 1.87 1.99 3i3nA1 LYS 320 HB3 0.06 0.11 0.12 -0.04 1.79 2.04 3i3nA1 LYS 320 HG2 0.05 -0.00 -0.04 -0.04 1.46 1.43 3i3nA1 LYS 320 HG3 0.05 -0.03 -0.32 -0.04 1.46 1.12 3i3nA1 LYS 320 HD2 0.03 -0.03 0.03 -0.04 1.69 1.68 3i3nA1 LYS 320 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.67 3i3nA1 LYS 320 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 3i3nA1 LYS 320 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 3i3nA1 LEU 321 H 0.12 0.38 -0.25 -0.55 8.37 8.08 3i3nA1 LEU 321 HA 0.09 -0.02 0.40 -0.75 4.35 4.07 3i3nA1 LEU 321 HB2 0.32 0.15 0.20 -0.04 1.64 2.27 3i3nA1 LEU 321 HB3 0.18 -0.05 -0.01 -0.04 1.64 1.72 3i3nA1 LEU 321 HG 0.13 0.15 0.14 -0.04 1.64 2.02 3i3nA1 LEU 321 HD13 0.20 -0.01 -0.02 -0.04 0.93 1.06 3i3nA1 LEU 321 HD23 0.06 -0.02 0.04 -0.04 0.89 0.93 3i3nA1 VAL 322 H 0.16 0.54 -0.22 -0.55 8.24 8.17 3i3nA1 VAL 322 HA 0.13 -0.01 0.40 -0.75 4.13 3.90 3i3nA1 VAL 322 HB 0.09 0.14 0.13 -0.04 2.12 2.44 3i3nA1 VAL 322 HG13 0.06 -0.03 -0.10 -0.04 0.97 0.86 3i3nA1 VAL 322 HG23 0.22 0.06 -0.04 -0.04 0.95 1.15 3i3nA1 ALA 323 H 0.07 0.61 -0.12 -0.55 8.40 8.41 3i3nA1 ALA 323 HA 0.04 -0.02 0.36 -0.75 4.34 3.98 3i3nA1 ALA 323 HB3 0.04 0.04 0.12 -0.04 1.41 1.56 3i3nA1 ASP 324 H 0.05 0.63 -0.07 -0.55 8.40 8.47 3i3nA1 ASP 324 HA 0.03 -0.00 0.40 -0.75 4.63 4.30 3i3nA1 ASP 324 HB2 0.04 0.11 0.09 -0.04 2.71 2.92 3i3nA1 ASP 324 HB3 0.02 -0.05 0.02 -0.04 2.70 2.66 3i3nA1 ALA 325 H 0.06 0.52 -0.30 -0.55 8.40 8.13 3i3nA1 ALA 325 HA 0.02 -0.02 0.41 -0.75 4.34 4.00 3i3nA1 ALA 325 HB3 0.08 0.04 0.02 -0.04 1.41 1.52 3i3nA1 VAL 326 H 0.09 0.71 -0.02 -0.55 8.24 8.47 3i3nA1 VAL 326 HA 0.16 -0.03 0.39 -0.75 4.13 3.90 3i3nA1 VAL 326 HB 0.05 0.14 0.14 -0.04 2.12 2.40 3i3nA1 VAL 326 HG13 0.03 -0.03 -0.06 -0.04 0.97 0.87 3i3nA1 VAL 326 HG23 0.04 0.05 0.00 -0.04 0.95 1.01 3i3nA1 GLU 327 H 0.05 0.56 -0.28 -0.55 8.60 8.39 3i3nA1 GLU 327 HA 0.04 -0.01 0.44 -0.75 4.29 4.00 3i3nA1 GLU 327 HB2 0.03 0.09 0.11 -0.04 2.09 2.27 3i3nA1 GLU 327 HB3 0.02 0.13 0.14 -0.04 1.99 2.25 3i3nA1 GLU 327 HG2 0.02 -0.04 -0.05 -0.04 2.34 2.23 3i3nA1 GLU 327 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 3i3nA1 ARG 328 H 0.02 0.62 -0.06 -0.55 8.46 8.49 3i3nA1 ARG 328 HA -0.01 -0.03 0.42 -0.75 4.34 3.96 3i3nA1 ARG 328 HB2 -0.03 0.15 0.26 -0.04 1.90 2.23 3i3nA1 ARG 328 HB3 -0.14 0.03 0.04 -0.04 1.80 1.68 3i3nA1 ARG 328 HG2 -0.07 -0.01 0.02 -0.04 1.67 1.56 3i3nA1 ARG 328 HG3 -0.04 -0.05 0.08 -0.04 1.67 1.62 3i3nA1 ARG 328 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.12 3i3nA1 ARG 328 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 3i3nA1 HIS 329 H 0.07 0.57 -0.13 -0.55 8.41 8.38 3i3nA1 HIS 329 HA 0.00 0.03 0.36 -0.75 4.63 4.26 3i3nA1 HIS 329 HB2 0.01 0.16 0.18 -0.04 3.26 3.57 3i3nA1 HIS 329 HB3 0.01 -0.06 -0.02 -0.04 3.20 3.08 3i3nA1 HIS 329 HD2 0.01 0.01 -0.25 -0.04 6.97 6.70 3i3nA1 HIS 329 HE1 0.00 0.03 -0.06 -0.04 7.75 7.67 3i3nA1 ALA 330 H 0.09 0.41 -0.23 -0.55 8.40 8.13 3i3nA1 ALA 330 HA 0.05 0.02 0.47 -0.75 4.34 4.13 3i3nA1 ALA 330 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 3i3nA1 LEU 331 H 0.02 0.53 -0.07 -0.55 8.37 8.30 3i3nA1 LEU 331 HA 0.01 0.00 0.49 -0.75 4.35 4.10 3i3nA1 LEU 331 HB2 -0.00 0.11 0.21 -0.04 1.64 1.91 3i3nA1 LEU 331 HB3 -0.00 -0.06 0.05 -0.04 1.64 1.59 3i3nA1 LEU 331 HG 0.01 0.28 0.07 -0.04 1.64 1.96 3i3nA1 LEU 331 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 3i3nA1 LEU 331 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 3i3nA1 ARG 332 H -0.00 0.81 0.00 -0.55 8.46 8.71 3i3nA1 ARG 332 HA -0.01 0.02 0.50 -0.75 4.34 4.09 3i3nA1 ARG 332 HB2 -0.02 -0.09 0.14 -0.04 1.90 1.89 3i3nA1 ARG 332 HB3 -0.05 0.03 0.10 -0.04 1.80 1.85 3i3nA1 ARG 332 HG2 0.00 0.19 0.06 -0.04 1.67 1.88 3i3nA1 ARG 332 HG3 0.02 -0.04 -0.34 -0.04 1.67 1.27 3i3nA1 ARG 332 HD2 -0.03 -0.06 0.02 -0.04 3.22 3.10 3i3nA1 ARG 332 HD3 -0.14 -0.01 -0.02 -0.04 3.22 3.01 3i3nA1 ALA 333 H 0.02 0.27 -0.99 -0.55 8.40 7.15 3i3nA1 ALA 333 HA 0.02 0.15 0.85 -0.75 4.34 4.60 3i3nA1 ALA 333 HB3 0.03 0.04 0.14 -0.04 1.41 1.59 3i3nA1 GLU 334 H 0.01 0.37 -0.12 -0.55 8.60 8.31 3i3nA1 GLU 334 HA 0.01 0.13 0.68 -0.75 4.29 4.35 3i3nA1 GLU 334 HB2 0.01 0.07 -0.00 -0.04 2.09 2.13 3i3nA1 GLU 334 HB3 0.01 -0.07 0.15 -0.04 1.99 2.03 3i3nA1 GLU 334 HG2 0.01 -0.05 0.01 -0.04 2.34 2.26 3i3nA1 GLU 334 HG3 0.01 0.12 0.12 -0.04 2.34 2.54 3i3nA1 ASN 335 H 0.01 0.11 -0.57 -0.55 8.53 7.53 3i3nA1 ASN 335 HA 0.00 0.12 0.05 -0.75 4.76 4.19 3i3nA1 ASN 335 HB2 0.00 0.11 0.41 -0.04 2.88 3.37 3i3nA1 ASN 335 HB3 0.00 -0.06 0.07 -0.04 2.79 2.76 3i3nA1 ASN 335 HD21 0.01 0.01 -0.15 -0.04 7.03 6.86 3i3nA1 ASN 335 HD22 0.01 0.01 -0.17 -0.04 7.74 7.55