============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 13 1.000 0.871 65.352 41.129 -99.200 -91.000 TYR 34 0.840 -12.549 70.143 72.828 -99.200 -91.000 TRP 50 1.040 -8.465 81.665 61.699 -99.200 -91.000 TRP6 50 1.020 -9.195 79.422 61.914 -99.200 -91.000 HIS 55 0.900 -0.772 83.266 65.608 -99.200 -91.000 TRP 60 1.040 0.708 75.824 59.502 -99.200 -91.000 TRP6 60 1.020 -0.734 74.576 58.109 -99.200 -91.000 TYR 62 0.840 1.202 76.268 53.046 -99.200 -91.000 TRP 64 1.040 0.156 81.238 49.926 -99.200 -91.000 TRP6 64 1.020 -0.557 79.002 50.238 -99.200 -91.000 TRP 69 1.040 -4.838 80.450 52.998 -99.200 -91.000 TRP6 69 1.020 -4.653 78.301 53.955 -99.200 -91.000 HIS 72 0.900 -2.962 74.487 50.483 -99.200 -91.000 TYR 81 0.840 -0.888 65.374 49.199 -99.200 -91.000 TRP 89 1.040 -14.380 73.893 73.715 -99.200 -91.000 TRP6 89 1.020 -13.891 75.761 75.092 -99.200 -91.000 HIS 90 0.900 -17.265 76.666 75.191 -99.200 -91.000 TYR 96 0.840 -6.052 74.355 57.251 -99.200 -91.000 TYR 100 0.840 0.933 64.982 54.957 -99.200 -91.000 TRP 101 1.040 -4.004 58.815 51.862 -99.200 -91.000 TRP6 101 1.020 -4.323 57.197 53.560 -99.200 -91.000 HIS 109 0.900 10.290 62.289 46.875 -99.200 -91.000 TYR 110 0.840 13.475 64.626 51.867 -99.200 -91.000 TYR 111 0.840 8.546 58.296 56.139 -99.200 -91.000 TYR 116 0.840 -3.430 51.409 53.867 -99.200 -91.000 HIS 121 0.900 1.783 69.374 57.192 -99.200 -91.000 PHE 134 1.000 -7.763 74.135 72.406 -99.200 -91.000 PHE 147 1.000 -2.254 56.126 65.111 -99.200 -91.000 PHE 158 1.000 2.622 64.428 64.693 -99.200 -91.000 HIS 162 0.900 16.879 73.596 60.814 -99.200 -91.000 TRP 173 1.040 9.124 66.876 76.614 -99.200 -91.000 TRP6 173 1.020 8.492 69.157 76.525 -99.200 -91.000 PHE 178 1.000 15.614 63.230 65.059 -99.200 -91.000 HIS 182 0.900 15.549 63.399 56.904 -99.200 -91.000 TYR 192 0.840 11.005 64.747 66.145 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yk3H1 ALA 10 HA 0.00 -0.03 0.20 -0.75 4.34 3.75 1yk3H1 ALA 10 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 1yk3H1 ASP 11 H 0.00 0.13 0.05 -0.55 8.40 8.04 1yk3H1 ASP 11 HA 0.00 0.24 0.63 -0.75 4.63 4.75 1yk3H1 ASP 11 HB2 0.01 -0.01 0.06 -0.04 2.71 2.73 1yk3H1 ASP 11 HB3 0.01 0.06 0.15 -0.04 2.70 2.87 1yk3H1 ASP 12 H -0.00 0.02 -0.52 -0.55 8.40 7.35 1yk3H1 ASP 12 HA 0.00 0.18 0.66 -0.75 4.63 4.72 1yk3H1 ASP 12 HB2 -0.00 -0.01 -0.00 -0.04 2.71 2.65 1yk3H1 ASP 12 HB3 -0.00 0.03 -0.00 -0.04 2.70 2.68 1yk3H1 ALA 13 H -0.01 0.13 -0.16 -0.55 8.40 7.82 1yk3H1 ALA 13 HA -0.01 0.11 0.63 -0.75 4.34 4.31 1yk3H1 ALA 13 HB3 -0.02 0.02 0.05 -0.04 1.41 1.41 1yk3H1 LEU 14 H -0.01 0.23 0.09 -0.55 8.37 8.13 1yk3H1 LEU 14 HA -0.00 0.04 0.55 -0.75 4.35 4.19 1yk3H1 LEU 14 HB2 0.00 0.05 0.02 -0.04 1.64 1.67 1yk3H1 LEU 14 HB3 -0.00 -0.03 0.12 -0.04 1.64 1.69 1yk3H1 LEU 14 HG 0.03 0.13 -0.08 -0.04 1.64 1.68 1yk3H1 LEU 14 HD13 0.02 -0.00 -0.11 -0.04 0.93 0.80 1yk3H1 LEU 14 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 1yk3H1 VAL 15 H -0.02 0.11 0.15 -0.55 8.24 7.93 1yk3H1 VAL 15 HA -0.03 0.08 0.42 -0.75 4.13 3.84 1yk3H1 VAL 15 HB -0.09 -0.01 0.03 -0.04 2.12 2.01 1yk3H1 VAL 15 HG13 -0.10 0.02 0.01 -0.04 0.97 0.86 1yk3H1 VAL 15 HG23 -0.06 -0.01 -0.21 -0.04 0.95 0.62 1yk3H1 ARG 16 H -0.01 0.12 0.11 -0.55 8.46 8.13 1yk3H1 ARG 16 HA 0.12 0.19 0.80 -0.75 4.34 4.69 1yk3H1 ARG 16 HB2 0.06 0.04 0.01 -0.04 1.90 1.97 1yk3H1 ARG 16 HB3 0.05 -0.05 0.08 -0.04 1.80 1.83 1yk3H1 ARG 16 HG2 0.14 0.05 -0.35 -0.04 1.67 1.46 1yk3H1 ARG 16 HG3 0.35 0.03 -0.03 -0.04 1.67 1.98 1yk3H1 ARG 16 HD2 0.13 -0.01 -0.04 -0.04 3.22 3.27 1yk3H1 ARG 16 HD3 0.10 -0.05 -0.06 -0.04 3.22 3.17 1yk3H1 LEU 17 H 0.13 0.23 0.08 -0.55 8.37 8.27 1yk3H1 LEU 17 HA 0.10 0.04 0.52 -0.75 4.35 4.26 1yk3H1 LEU 17 HB2 0.12 0.04 0.14 -0.04 1.64 1.90 1yk3H1 LEU 17 HB3 0.24 -0.07 -0.01 -0.04 1.64 1.77 1yk3H1 LEU 17 HG 0.13 0.06 -0.06 -0.04 1.64 1.73 1yk3H1 LEU 17 HD13 0.28 0.02 -0.11 -0.04 0.93 1.07 1yk3H1 LEU 17 HD23 0.10 0.02 -0.06 -0.04 0.89 0.90 1yk3H1 ALA 18 H 0.06 0.17 0.17 -0.55 8.40 8.25 1yk3H1 ALA 18 HA 0.02 0.12 0.26 -0.75 4.34 3.99 1yk3H1 ALA 18 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 1yk3H1 ARG 19 H 0.08 0.02 -0.32 -0.55 8.46 7.69 1yk3H1 ARG 19 HA 0.02 0.20 0.72 -0.75 4.34 4.52 1yk3H1 ARG 19 HB2 0.12 0.04 -0.04 -0.04 1.90 1.98 1yk3H1 ARG 19 HB3 0.06 -0.17 0.13 -0.04 1.80 1.78 1yk3H1 ARG 19 HG2 0.05 0.01 -0.07 -0.04 1.67 1.62 1yk3H1 ARG 19 HG3 0.08 -0.04 -0.12 -0.04 1.67 1.55 1yk3H1 ARG 19 HD2 -0.01 0.02 -0.08 -0.04 3.22 3.12 1yk3H1 ARG 19 HD3 0.05 0.02 -0.08 -0.04 3.22 3.17 1yk3H1 GLU 20 H -0.17 0.46 -0.28 -0.55 8.60 8.06 1yk3H1 GLU 20 HA -0.77 0.27 0.76 -0.75 4.29 3.79 1yk3H1 GLU 20 HB2 -0.64 -0.14 0.05 -0.04 2.09 1.32 1yk3H1 GLU 20 HB3 -0.56 0.03 0.10 -0.04 1.99 1.52 1yk3H1 GLU 20 HG2 -1.18 -0.02 -0.46 -0.04 2.34 0.64 1yk3H1 GLU 20 HG3 -0.95 0.21 0.07 -0.04 2.34 1.62 1yk3H1 ARG 21 H -0.45 0.74 0.07 -0.55 8.46 8.26 1yk3H1 ARG 21 HA -0.25 0.03 0.61 -0.75 4.34 3.97 1yk3H1 ARG 21 HB2 -0.17 -0.03 -0.36 -0.04 1.90 1.30 1yk3H1 ARG 21 HB3 -0.18 0.04 -0.12 -0.04 1.80 1.50 1yk3H1 ARG 21 HG2 -0.07 -0.02 -0.34 -0.04 1.67 1.19 1yk3H1 ARG 21 HG3 -0.01 -0.10 -0.04 -0.04 1.67 1.48 1yk3H1 ARG 21 HD2 -0.44 -0.04 -0.15 -0.04 3.22 2.54 1yk3H1 ARG 21 HD3 -0.18 0.15 -0.07 -0.04 3.22 3.08 1yk3H1 PHE 22 H -0.07 0.07 0.12 -0.55 8.34 7.91 1yk3H1 PHE 22 HA -0.05 0.26 0.83 -0.75 4.62 4.91 1yk3H1 PHE 22 HB2 -0.02 -0.04 0.04 -0.04 3.15 3.09 1yk3H1 PHE 22 HB3 -0.02 -0.00 0.05 -0.04 3.06 3.04 1yk3H1 PHE 22 HD2 -0.03 0.02 -0.04 -0.04 7.28 7.19 1yk3H1 PHE 22 HE2 -0.02 -0.02 -0.06 -0.04 7.38 7.24 1yk3H1 PHE 22 HZ -0.02 -0.08 -0.03 -0.04 7.32 7.16 1yk3H1 ASP 23 H 0.06 0.02 -0.00 -0.55 8.40 7.93 1yk3H1 ASP 23 HA 0.04 0.14 0.73 -0.75 4.63 4.79 1yk3H1 ASP 23 HB2 0.06 -0.04 0.07 -0.04 2.71 2.76 1yk3H1 ASP 23 HB3 0.04 0.00 0.19 -0.04 2.70 2.89 1yk3H1 LEU 24 H 0.01 0.35 0.06 -0.55 8.37 8.24 1yk3H1 LEU 24 HA -0.04 0.14 0.68 -0.75 4.35 4.37 1yk3H1 LEU 24 HB2 -0.06 -0.03 -0.02 -0.04 1.64 1.49 1yk3H1 LEU 24 HB3 -0.06 0.12 -0.12 -0.04 1.64 1.53 1yk3H1 LEU 24 HG -0.00 -0.14 -0.63 -0.04 1.64 0.83 1yk3H1 LEU 24 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.75 1yk3H1 LEU 24 HD23 -0.05 0.02 -0.14 -0.04 0.89 0.67 1yk3H1 PRO 25 HA -0.04 0.06 0.43 -0.51 4.44 4.37 1yk3H1 PRO 25 HB2 -0.08 -0.14 0.04 -0.04 2.28 2.05 1yk3H1 PRO 25 HB3 -0.06 0.00 0.15 -0.04 2.02 2.07 1yk3H1 PRO 25 HG2 -0.07 0.09 0.09 -0.04 2.03 2.10 1yk3H1 PRO 25 HG3 -0.05 0.06 0.09 -0.04 2.03 2.09 1yk3H1 PRO 25 HD2 -0.08 0.15 0.17 -0.04 3.68 3.88 1yk3H1 PRO 25 HD3 -0.06 0.22 0.20 -0.04 3.65 3.97 1yk3H1 ASP 26 H -0.04 0.12 0.19 -0.55 8.40 8.13 1yk3H1 ASP 26 HA -0.04 0.19 0.49 -0.75 4.63 4.52 1yk3H1 ASP 26 HB2 -0.03 -0.07 0.17 -0.04 2.71 2.73 1yk3H1 ASP 26 HB3 -0.03 0.06 0.01 -0.04 2.70 2.70 1yk3H1 GLN 27 H -0.06 0.05 -0.02 -0.55 8.47 7.89 1yk3H1 GLN 27 HA -0.08 0.10 0.33 -0.75 4.36 3.95 1yk3H1 GLN 27 HB2 -0.05 -0.00 0.10 -0.04 2.15 2.15 1yk3H1 GLN 27 HB3 -0.09 -0.07 0.08 -0.04 2.02 1.90 1yk3H1 GLN 27 HG2 -0.19 0.06 -0.31 -0.04 2.40 1.92 1yk3H1 GLN 27 HG3 -0.08 0.03 -0.01 -0.04 2.39 2.29 1yk3H1 GLN 27 HE21 0.07 0.00 -0.00 -0.04 6.97 7.00 1yk3H1 GLN 27 HE22 0.10 0.03 -0.03 -0.04 7.69 7.75 1yk3H1 VAL 28 H -0.13 -0.03 -0.43 -0.55 8.24 7.10 1yk3H1 VAL 28 HA -0.36 0.11 0.43 -0.75 4.13 3.55 1yk3H1 VAL 28 HB -0.12 0.05 -0.02 -0.04 2.12 1.99 1yk3H1 VAL 28 HG13 -0.17 0.05 -0.21 -0.04 0.97 0.60 1yk3H1 VAL 28 HG23 -0.17 -0.03 0.01 -0.04 0.95 0.72 1yk3H1 ARG 29 H -0.10 0.45 -0.17 -0.55 8.46 8.09 1yk3H1 ARG 29 HA -0.05 0.04 0.33 -0.75 4.34 3.91 1yk3H1 ARG 29 HB2 -0.03 0.08 0.05 -0.04 1.90 1.96 1yk3H1 ARG 29 HB3 -0.04 -0.04 0.15 -0.04 1.80 1.82 1yk3H1 ARG 29 HG2 -0.01 0.01 -0.13 -0.04 1.67 1.50 1yk3H1 ARG 29 HG3 0.01 -0.00 0.07 -0.04 1.67 1.70 1yk3H1 ARG 29 HD2 -0.01 -0.07 -0.01 -0.04 3.22 3.09 1yk3H1 ARG 29 HD3 -0.00 -0.05 -0.00 -0.04 3.22 3.12 1yk3H1 ARG 30 H -0.10 0.41 -0.36 -0.55 8.46 7.85 1yk3H1 ARG 30 HA -0.04 0.07 0.55 -0.75 4.34 4.17 1yk3H1 ARG 30 HB2 -0.07 0.08 0.05 -0.04 1.90 1.92 1yk3H1 ARG 30 HB3 -0.05 -0.07 0.02 -0.04 1.80 1.66 1yk3H1 ARG 30 HG2 -0.02 -0.01 0.02 -0.04 1.67 1.62 1yk3H1 ARG 30 HG3 -0.03 -0.02 -0.04 -0.04 1.67 1.53 1yk3H1 ARG 30 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.12 1yk3H1 ARG 30 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.09 1yk3H1 LEU 31 H -0.23 0.38 -0.36 -0.55 8.37 7.61 1yk3H1 LEU 31 HA -0.19 -0.13 0.43 -0.75 4.35 3.71 1yk3H1 LEU 31 HB2 -0.67 0.15 0.17 -0.04 1.64 1.25 1yk3H1 LEU 31 HB3 -0.91 0.06 0.05 -0.04 1.64 0.80 1yk3H1 LEU 31 HG -0.56 0.16 0.19 -0.04 1.64 1.39 1yk3H1 LEU 31 HD13 -1.47 -0.05 0.03 -0.04 0.93 -0.60 1yk3H1 LEU 31 HD23 -0.63 -0.05 -0.00 -0.04 0.89 0.16 1yk3H1 ALA 32 H 0.05 -0.03 0.18 -0.55 8.40 8.05 1yk3H1 ALA 32 HA 0.11 0.09 0.55 -0.75 4.34 4.33 1yk3H1 ALA 32 HB3 0.13 -0.03 0.12 -0.04 1.41 1.58 1yk3H1 ARG 33 H 0.16 0.03 0.13 -0.55 8.46 8.23 1yk3H1 ARG 33 HA 0.30 0.08 0.25 -0.75 4.34 4.22 1yk3H1 ARG 33 HB2 0.12 0.10 0.14 -0.04 1.90 2.22 1yk3H1 ARG 33 HB3 0.11 -0.09 0.17 -0.04 1.80 1.95 1yk3H1 ARG 33 HG2 0.04 0.27 -0.42 -0.04 1.67 1.51 1yk3H1 ARG 33 HG3 0.05 -0.01 -0.07 -0.04 1.67 1.60 1yk3H1 ARG 33 HD2 0.07 -0.06 -0.00 -0.04 3.22 3.19 1yk3H1 ARG 33 HD3 0.06 -0.04 -0.21 -0.04 3.22 3.00 1yk3H1 PRO 34 HA -0.28 0.09 0.34 -0.51 4.44 4.08 1yk3H1 PRO 34 HB2 -0.28 -0.04 -0.04 -0.04 2.28 1.88 1yk3H1 PRO 34 HB3 -0.62 -0.01 -0.07 -0.04 2.02 1.27 1yk3H1 PRO 34 HG2 -0.48 0.12 0.04 -0.04 2.03 1.68 1yk3H1 PRO 34 HG3 -1.52 0.01 -0.04 -0.04 2.03 0.44 1yk3H1 PRO 34 HD2 -0.07 0.02 -0.18 -0.04 3.68 3.40 1yk3H1 PRO 34 HD3 0.08 0.16 -0.23 -0.04 3.65 3.62 1yk3H1 PRO 35 HA 0.02 0.01 0.46 -0.51 4.44 4.42 1yk3H1 PRO 35 HB2 0.02 0.03 -0.06 -0.04 2.28 2.23 1yk3H1 PRO 35 HB3 0.07 0.01 0.08 -0.04 2.02 2.14 1yk3H1 PRO 35 HG2 -0.04 -0.03 -0.07 -0.04 2.03 1.85 1yk3H1 PRO 35 HG3 0.06 0.14 -0.08 -0.04 2.03 2.11 1yk3H1 PRO 35 HD2 -0.21 0.03 0.13 -0.04 3.68 3.59 1yk3H1 PRO 35 HD3 0.14 0.16 0.12 -0.04 3.65 4.02 1yk3H1 VAL 36 H 0.01 0.06 0.10 -0.55 8.24 7.86 1yk3H1 VAL 36 HA -0.02 0.12 0.41 -0.75 4.13 3.88 1yk3H1 VAL 36 HB 0.02 -0.05 0.08 -0.04 2.12 2.13 1yk3H1 VAL 36 HG13 0.02 0.03 -0.15 -0.04 0.97 0.82 1yk3H1 VAL 36 HG23 0.02 -0.01 0.04 -0.04 0.95 0.96 1yk3H1 PRO 37 HA -0.01 0.10 0.41 -0.51 4.44 4.42 1yk3H1 PRO 37 HB2 -0.04 0.02 -0.08 -0.04 2.28 2.14 1yk3H1 PRO 37 HB3 -0.07 0.06 -0.05 -0.04 2.02 1.93 1yk3H1 PRO 37 HG2 -0.02 -0.07 -0.09 -0.04 2.03 1.82 1yk3H1 PRO 37 HG3 -0.06 -0.00 -0.06 -0.04 2.03 1.87 1yk3H1 PRO 37 HD2 -0.03 -0.01 0.10 -0.04 3.68 3.71 1yk3H1 PRO 37 HD3 -0.07 0.35 0.15 -0.04 3.65 4.04 1yk3H1 SER 38 H 0.01 0.14 0.10 -0.55 8.46 8.17 1yk3H1 SER 38 HA 0.03 0.22 0.98 -0.75 4.49 4.97 1yk3H1 SER 38 HB2 0.04 -0.02 -0.05 -0.04 3.95 3.88 1yk3H1 SER 38 HB3 0.03 0.07 -0.09 -0.04 3.93 3.90 1yk3H1 LEU 39 H 0.06 0.21 0.08 -0.55 8.37 8.17 1yk3H1 LEU 39 HA 0.05 0.14 0.81 -0.75 4.35 4.59 1yk3H1 LEU 39 HB2 0.11 -0.12 -0.26 -0.04 1.64 1.32 1yk3H1 LEU 39 HB3 0.16 0.06 -0.31 -0.04 1.64 1.51 1yk3H1 LEU 39 HG 0.01 0.02 -0.44 -0.04 1.64 1.19 1yk3H1 LEU 39 HD13 0.01 -0.01 -0.21 -0.04 0.93 0.69 1yk3H1 LEU 39 HD23 -0.07 0.03 -0.10 -0.04 0.89 0.70 1yk3H1 GLU 40 H 0.08 0.10 0.06 -0.55 8.60 8.29 1yk3H1 GLU 40 HA 0.08 0.06 0.42 -0.75 4.29 4.10 1yk3H1 GLU 40 HB2 0.11 -0.04 0.09 -0.04 2.09 2.21 1yk3H1 GLU 40 HB3 0.08 0.09 0.08 -0.04 1.99 2.20 1yk3H1 GLU 40 HG2 0.05 -0.03 0.05 -0.04 2.34 2.37 1yk3H1 GLU 40 HG3 0.05 0.00 0.04 -0.04 2.34 2.39 1yk3H1 PRO 41 HA 0.10 0.06 0.44 -0.51 4.44 4.53 1yk3H1 PRO 41 HB2 0.05 0.01 0.04 -0.04 2.28 2.33 1yk3H1 PRO 41 HB3 0.03 -0.02 0.10 -0.04 2.02 2.09 1yk3H1 PRO 41 HG2 0.04 0.00 0.09 -0.04 2.03 2.12 1yk3H1 PRO 41 HG3 0.05 0.08 0.11 -0.04 2.03 2.23 1yk3H1 PRO 41 HD2 0.06 0.06 0.22 -0.04 3.68 3.98 1yk3H1 PRO 41 HD3 0.07 0.15 0.26 -0.04 3.65 4.08 1yk3H1 PRO 42 HA 0.01 0.03 0.33 -0.51 4.44 4.31 1yk3H1 PRO 42 HB2 -0.14 -0.15 0.21 -0.04 2.28 2.15 1yk3H1 PRO 42 HB3 -0.03 0.04 0.14 -0.04 2.02 2.13 1yk3H1 PRO 42 HG2 -0.01 0.04 -0.05 -0.04 2.03 1.97 1yk3H1 PRO 42 HG3 0.27 0.02 0.08 -0.04 2.03 2.35 1yk3H1 PRO 42 HD2 0.12 0.17 0.30 -0.04 3.68 4.22 1yk3H1 PRO 42 HD3 0.09 0.06 0.20 -0.04 3.65 3.96 1yk3H1 TYR 43 H 0.21 0.53 0.20 -0.55 8.29 8.68 1yk3H1 TYR 43 HA 0.31 0.23 1.03 -0.75 4.56 5.37 1yk3H1 TYR 43 HB2 0.10 0.25 -0.03 -0.04 3.06 3.34 1yk3H1 TYR 43 HB3 0.11 -0.06 -0.05 -0.04 2.98 2.95 1yk3H1 TYR 43 HD2 0.16 0.11 -0.05 -0.04 7.15 7.32 1yk3H1 TYR 43 HE2 -0.13 -0.02 -0.08 -0.04 6.85 6.58 1yk3H1 GLY 44 H 0.30 0.52 0.36 -0.55 8.43 9.07 1yk3H1 GLY 44 HA2 0.13 0.28 0.87 -0.51 4.01 4.78 1yk3H1 GLY 44 HA3 0.13 -0.04 0.23 -0.51 4.01 3.83 1yk3H1 LEU 45 H 0.08 0.30 0.19 -0.55 8.37 8.40 1yk3H1 LEU 45 HA 0.09 0.27 0.91 -0.75 4.35 4.87 1yk3H1 LEU 45 HB2 0.05 -0.03 0.03 -0.04 1.64 1.65 1yk3H1 LEU 45 HB3 0.04 0.10 -0.10 -0.04 1.64 1.63 1yk3H1 LEU 45 HG 0.07 -0.07 -0.37 -0.04 1.64 1.22 1yk3H1 LEU 45 HD13 0.00 -0.00 -0.31 -0.04 0.93 0.58 1yk3H1 LEU 45 HD23 0.06 0.01 -0.13 -0.04 0.89 0.79 1yk3H1 ARG 46 H 0.07 0.46 0.29 -0.55 8.46 8.73 1yk3H1 ARG 46 HA 0.05 0.18 0.84 -0.75 4.34 4.66 1yk3H1 ARG 46 HB2 0.05 0.04 0.08 -0.04 1.90 2.03 1yk3H1 ARG 46 HB3 0.05 -0.02 -0.14 -0.04 1.80 1.66 1yk3H1 ARG 46 HG2 0.08 0.02 -0.03 -0.04 1.67 1.69 1yk3H1 ARG 46 HG3 0.06 0.04 -0.25 -0.04 1.67 1.48 1yk3H1 ARG 46 HD2 0.04 0.06 -0.07 -0.04 3.22 3.20 1yk3H1 ARG 46 HD3 0.05 -0.03 -0.11 -0.04 3.22 3.10 1yk3H1 VAL 47 H 0.04 0.11 0.16 -0.55 8.24 8.00 1yk3H1 VAL 47 HA 0.05 0.21 0.62 -0.75 4.13 4.26 1yk3H1 VAL 47 HB 0.04 -0.09 0.12 -0.04 2.12 2.15 1yk3H1 VAL 47 HG13 0.05 0.10 0.07 -0.04 0.97 1.15 1yk3H1 VAL 47 HG23 0.03 0.01 0.06 -0.04 0.95 1.01 1yk3H1 ALA 48 H 0.09 0.58 0.20 -0.55 8.40 8.73 1yk3H1 ALA 48 HA 0.07 0.00 0.44 -0.75 4.34 4.10 1yk3H1 ALA 48 HB3 0.17 -0.01 -0.09 -0.04 1.41 1.44 1yk3H1 GLN 49 H 0.03 0.07 0.15 -0.55 8.47 8.18 1yk3H1 GLN 49 HA 0.04 0.31 0.83 -0.75 4.36 4.79 1yk3H1 GLN 49 HB2 0.01 -0.08 0.01 -0.04 2.15 2.05 1yk3H1 GLN 49 HB3 0.02 -0.09 0.10 -0.04 2.02 2.00 1yk3H1 GLN 49 HG2 0.03 0.12 -0.21 -0.04 2.40 2.29 1yk3H1 GLN 49 HG3 0.02 -0.01 -0.04 -0.04 2.39 2.31 1yk3H1 GLN 49 HE21 0.03 0.01 -0.05 -0.04 6.97 6.92 1yk3H1 GLN 49 HE22 0.03 0.11 -0.17 -0.04 7.69 7.62 1yk3H1 LEU 50 H 0.03 0.26 0.14 -0.55 8.37 8.25 1yk3H1 LEU 50 HA 0.06 0.14 0.41 -0.75 4.35 4.20 1yk3H1 LEU 50 HB2 0.03 -0.01 0.11 -0.04 1.64 1.72 1yk3H1 LEU 50 HB3 0.03 0.01 0.06 -0.04 1.64 1.70 1yk3H1 LEU 50 HG 0.04 0.03 0.07 -0.04 1.64 1.74 1yk3H1 LEU 50 HD13 0.03 0.02 0.02 -0.04 0.93 0.95 1yk3H1 LEU 50 HD23 0.06 0.01 0.01 -0.04 0.89 0.93 1yk3H1 THR 51 H 0.01 0.12 -0.23 -0.55 8.28 7.63 1yk3H1 THR 51 HA -0.01 0.10 0.45 -0.75 4.39 4.17 1yk3H1 THR 51 HB -0.02 0.03 0.06 -0.04 4.32 4.34 1yk3H1 THR 51 HG23 -0.00 0.02 0.03 -0.04 1.22 1.22 1yk3H1 ASP 52 H -0.02 0.54 -0.66 -0.55 8.40 7.72 1yk3H1 ASP 52 HA -0.15 0.12 0.64 -0.75 4.63 4.48 1yk3H1 ASP 52 HB2 -0.04 0.32 0.10 -0.04 2.71 3.04 1yk3H1 ASP 52 HB3 -0.21 -0.03 0.04 -0.04 2.70 2.46 1yk3H1 ALA 53 H -0.03 0.45 -0.28 -0.55 8.40 8.00 1yk3H1 ALA 53 HA -0.04 0.05 0.24 -0.75 4.34 3.84 1yk3H1 ALA 53 HB3 0.10 0.05 0.05 -0.04 1.41 1.56 1yk3H1 GLU 54 H -0.07 0.20 -0.14 -0.55 8.60 8.05 1yk3H1 GLU 54 HA -0.06 -0.03 0.37 -0.75 4.29 3.82 1yk3H1 GLU 54 HB2 -0.08 0.06 0.09 -0.04 2.09 2.12 1yk3H1 GLU 54 HB3 -0.10 0.07 -0.05 -0.04 1.99 1.87 1yk3H1 GLU 54 HG2 -0.03 0.06 0.02 -0.04 2.34 2.34 1yk3H1 GLU 54 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.31 1yk3H1 MET 55 H -0.27 0.16 -0.28 -0.55 8.47 7.53 1yk3H1 MET 55 HA -0.37 0.03 0.38 -0.75 4.52 3.80 1yk3H1 MET 55 HB2 -0.34 -0.01 0.09 -0.04 2.15 1.84 1yk3H1 MET 55 HB3 -0.59 0.15 0.12 -0.04 2.03 1.67 1yk3H1 MET 55 HG2 -2.07 0.00 -0.27 -0.04 2.63 0.25 1yk3H1 MET 55 HG3 -0.59 -0.02 0.01 -0.04 2.56 1.92 1yk3H1 MET 55 HE3 0.03 -0.00 0.02 -0.04 2.10 2.11 1yk3H1 LEU 56 H -0.67 0.60 -0.05 -0.55 8.37 7.70 1yk3H1 LEU 56 HA -1.03 -0.02 0.36 -0.75 4.35 2.90 1yk3H1 LEU 56 HB2 -0.94 0.05 0.05 -0.04 1.64 0.76 1yk3H1 LEU 56 HB3 -2.04 -0.02 -0.06 -0.04 1.64 -0.52 1yk3H1 LEU 56 HG -0.67 0.12 -0.03 -0.04 1.64 1.01 1yk3H1 LEU 56 HD13 -0.37 -0.02 -0.16 -0.04 0.93 0.34 1yk3H1 LEU 56 HD23 -0.89 -0.01 -0.07 -0.04 0.89 -0.12 1yk3H1 ALA 57 H -0.49 0.82 -0.14 -0.55 8.40 8.04 1yk3H1 ALA 57 HA -0.29 0.07 0.29 -0.75 4.34 3.66 1yk3H1 ALA 57 HB3 0.03 -0.00 0.02 -0.04 1.41 1.41 1yk3H1 GLU 58 H -0.21 0.48 -0.14 -0.55 8.60 8.19 1yk3H1 GLU 58 HA 0.01 0.02 0.40 -0.75 4.29 3.96 1yk3H1 GLU 58 HB2 -0.04 -0.03 0.12 -0.04 2.09 2.09 1yk3H1 GLU 58 HB3 -0.05 0.11 0.17 -0.04 1.99 2.18 1yk3H1 GLU 58 HG2 0.05 -0.01 0.02 -0.04 2.34 2.36 1yk3H1 GLU 58 HG3 0.03 -0.05 0.00 -0.04 2.34 2.29 1yk3H1 TRP 59 H -0.08 0.57 -0.04 -0.55 7.97 7.88 1yk3H1 TRP 59 HA -0.10 -0.02 0.38 -0.75 4.62 4.12 1yk3H1 TRP 59 HB2 -0.39 0.09 0.17 -0.04 3.23 3.05 1yk3H1 TRP 59 HB3 -0.28 -0.06 -0.08 -0.04 3.23 2.77 1yk3H1 TRP 59 HD1 -0.11 -0.04 -0.02 -0.04 7.22 7.01 1yk3H1 TRP 59 HE1 -0.08 -0.01 -0.02 -0.04 10.20 10.06 1yk3H1 TRP 59 HE3 -0.29 0.03 -0.18 -0.04 7.59 7.10 1yk3H1 TRP 59 HZ2 -0.05 0.20 -0.18 -0.04 7.44 7.37 1yk3H1 TRP 59 HZ3 -0.04 0.06 -0.51 -0.04 7.13 6.60 1yk3H1 TRP 59 HH2 -0.02 -0.07 -0.28 -0.04 7.19 6.78 1yk3H1 MET 60 H -0.13 0.70 -0.07 -0.55 8.47 8.42 1yk3H1 MET 60 HA -0.04 -0.07 0.32 -0.75 4.52 3.97 1yk3H1 MET 60 HB2 0.06 0.13 0.07 -0.04 2.15 2.37 1yk3H1 MET 60 HB3 0.21 0.03 -0.13 -0.04 2.03 2.10 1yk3H1 MET 60 HG2 -0.45 0.00 0.04 -0.04 2.63 2.17 1yk3H1 MET 60 HG3 0.07 -0.04 -0.05 -0.04 2.56 2.49 1yk3H1 MET 60 HE3 -0.47 -0.03 -0.16 -0.04 2.10 1.39 1yk3H1 ASN 61 H 0.05 0.45 -0.31 -0.55 8.53 8.18 1yk3H1 ASN 61 HA 0.08 0.05 0.59 -0.75 4.76 4.73 1yk3H1 ASN 61 HB2 0.07 0.11 0.12 -0.04 2.88 3.14 1yk3H1 ASN 61 HB3 0.07 -0.11 0.17 -0.04 2.79 2.87 1yk3H1 ASN 61 HD21 0.19 0.35 -0.11 -0.04 7.03 7.42 1yk3H1 ASN 61 HD22 0.10 0.08 -0.04 -0.04 7.74 7.84 1yk3H1 ARG 62 H 0.09 0.28 -0.61 -0.55 8.46 7.66 1yk3H1 ARG 62 HA 0.06 0.14 0.74 -0.75 4.34 4.53 1yk3H1 ARG 62 HB2 0.28 0.09 0.16 -0.04 1.90 2.40 1yk3H1 ARG 62 HB3 0.10 -0.15 0.14 -0.04 1.80 1.84 1yk3H1 ARG 62 HG2 0.11 0.40 0.10 -0.04 1.67 2.24 1yk3H1 ARG 62 HG3 0.13 -0.09 0.10 -0.04 1.67 1.77 1yk3H1 ARG 62 HD2 0.02 -0.11 0.06 -0.04 3.22 3.15 1yk3H1 ARG 62 HD3 0.04 0.05 0.05 -0.04 3.22 3.31 1yk3H1 PRO 63 HA 0.05 0.12 0.40 -0.51 4.44 4.50 1yk3H1 PRO 63 HB2 -0.01 0.03 0.08 -0.04 2.28 2.34 1yk3H1 PRO 63 HB3 -0.00 0.08 0.15 -0.04 2.02 2.20 1yk3H1 PRO 63 HG2 -0.22 -0.18 0.17 -0.04 2.03 1.76 1yk3H1 PRO 63 HG3 -0.10 0.08 0.14 -0.04 2.03 2.11 1yk3H1 PRO 63 HD2 -0.04 0.11 0.27 -0.04 3.68 3.98 1yk3H1 PRO 63 HD3 -0.01 0.19 0.25 -0.04 3.65 4.04 1yk3H1 HIS 64 H 0.05 0.13 0.01 -0.55 8.41 8.05 1yk3H1 HIS 64 HA -0.00 0.04 0.37 -0.75 4.63 4.28 1yk3H1 HIS 64 HB2 -0.03 0.02 0.04 -0.04 3.26 3.25 1yk3H1 HIS 64 HB3 -0.03 -0.01 0.13 -0.04 3.20 3.24 1yk3H1 HIS 64 HD2 -0.08 -0.07 -0.10 -0.04 6.97 6.67 1yk3H1 HIS 64 HE1 -0.09 0.14 0.08 -0.04 7.75 7.84 1yk3H1 LEU 65 H 0.20 0.19 -0.45 -0.55 8.37 7.76 1yk3H1 LEU 65 HA -0.02 0.04 0.89 -0.75 4.35 4.51 1yk3H1 LEU 65 HB2 -0.08 0.20 0.09 -0.04 1.64 1.80 1yk3H1 LEU 65 HB3 -0.15 -0.03 0.01 -0.04 1.64 1.43 1yk3H1 LEU 65 HG -0.98 -0.11 -0.12 -0.04 1.64 0.40 1yk3H1 LEU 65 HD13 -0.33 0.10 -0.25 -0.04 0.93 0.40 1yk3H1 LEU 65 HD23 -0.36 0.01 -0.05 -0.04 0.89 0.45 1yk3H1 ALA 66 H 0.09 0.74 0.16 -0.55 8.40 8.84 1yk3H1 ALA 66 HA 0.06 0.10 0.42 -0.75 4.34 4.17 1yk3H1 ALA 66 HB3 0.06 -0.03 -0.00 -0.04 1.41 1.40 1yk3H1 ALA 67 H 0.06 0.29 -0.41 -0.55 8.40 7.81 1yk3H1 ALA 67 HA 0.03 0.08 0.45 -0.75 4.34 4.15 1yk3H1 ALA 67 HB3 0.03 -0.02 0.00 -0.04 1.41 1.38 1yk3H1 ALA 68 H 0.07 0.20 -0.07 -0.55 8.40 8.05 1yk3H1 ALA 68 HA -0.00 0.00 0.51 -0.75 4.34 4.09 1yk3H1 ALA 68 HB3 0.13 -0.01 0.15 -0.04 1.41 1.63 1yk3H1 TRP 69 H 0.26 0.63 -0.01 -0.55 7.97 8.31 1yk3H1 TRP 69 HA -0.33 0.08 0.75 -0.75 4.62 4.37 1yk3H1 TRP 69 HB2 -0.09 0.17 0.18 -0.04 3.23 3.45 1yk3H1 TRP 69 HB3 -0.22 -0.09 0.02 -0.04 3.23 2.90 1yk3H1 TRP 69 HD1 -0.08 -0.07 -0.08 -0.04 7.22 6.96 1yk3H1 TRP 69 HE1 0.01 0.20 -0.07 -0.04 10.20 10.29 1yk3H1 TRP 69 HE3 -0.10 -0.00 -0.11 -0.04 7.59 7.34 1yk3H1 TRP 69 HZ2 0.15 -0.10 -0.43 -0.04 7.44 7.02 1yk3H1 TRP 69 HZ3 0.70 -0.00 -0.15 -0.04 7.13 7.64 1yk3H1 TRP 69 HH2 0.28 -0.00 -0.25 -0.04 7.19 7.18 1yk3H1 GLU 70 H -0.23 0.21 -0.07 -0.55 8.60 7.96 1yk3H1 GLU 70 HA -0.02 0.26 0.33 -0.75 4.29 4.11 1yk3H1 GLU 70 HB2 -0.02 -0.06 0.10 -0.04 2.09 2.06 1yk3H1 GLU 70 HB3 0.02 -0.03 0.19 -0.04 1.99 2.14 1yk3H1 GLU 70 HG2 -0.01 0.01 0.06 -0.04 2.34 2.35 1yk3H1 GLU 70 HG3 -0.07 0.13 -0.04 -0.04 2.34 2.32 1yk3H1 TYR 71 H -0.01 1.08 -0.60 -0.55 8.29 8.21 1yk3H1 TYR 71 HA -1.62 0.17 0.81 -0.75 4.56 3.16 1yk3H1 TYR 71 HB2 -0.02 0.05 -0.03 -0.04 3.06 3.02 1yk3H1 TYR 71 HB3 -1.44 -0.07 0.10 -0.04 2.98 1.53 1yk3H1 TYR 71 HD2 -0.29 0.13 -0.65 -0.04 7.15 6.30 1yk3H1 TYR 71 HE2 0.00 0.01 -0.13 -0.04 6.85 6.69 1yk3H1 ASP 72 H -0.18 0.20 -0.25 -0.55 8.40 7.62 1yk3H1 ASP 72 HA 0.11 0.14 0.35 -0.75 4.63 4.46 1yk3H1 ASP 72 HB2 0.07 -0.03 0.16 -0.04 2.71 2.88 1yk3H1 ASP 72 HB3 0.05 0.10 0.11 -0.04 2.70 2.91 1yk3H1 TRP 73 H 0.15 0.47 -0.39 -0.55 7.97 7.66 1yk3H1 TRP 73 HA 0.07 0.15 0.57 -0.75 4.62 4.65 1yk3H1 TRP 73 HB2 -0.09 -0.03 -0.11 -0.04 3.23 2.96 1yk3H1 TRP 73 HB3 -0.04 -0.05 0.10 -0.04 3.23 3.19 1yk3H1 TRP 73 HD1 -0.04 0.04 -0.17 -0.04 7.22 7.01 1yk3H1 TRP 73 HE1 -0.13 0.04 -0.04 -0.04 10.20 10.03 1yk3H1 TRP 73 HE3 -1.56 -0.04 -0.17 -0.04 7.59 5.77 1yk3H1 TRP 73 HZ2 -0.68 0.02 -0.04 -0.04 7.44 6.69 1yk3H1 TRP 73 HZ3 -1.85 -0.03 -0.07 -0.04 7.13 5.14 1yk3H1 TRP 73 HH2 -1.86 -0.03 -0.07 -0.04 7.19 5.19 1yk3H1 PRO 74 HA 0.20 0.22 0.66 -0.51 4.44 5.01 1yk3H1 PRO 74 HB2 0.10 -0.08 0.08 -0.04 2.28 2.34 1yk3H1 PRO 74 HB3 0.12 0.15 0.08 -0.04 2.02 2.33 1yk3H1 PRO 74 HG2 0.08 -0.28 0.07 -0.04 2.03 1.86 1yk3H1 PRO 74 HG3 0.07 0.14 0.07 -0.04 2.03 2.26 1yk3H1 PRO 74 HD2 0.19 0.09 0.21 -0.04 3.68 4.12 1yk3H1 PRO 74 HD3 0.21 0.25 0.13 -0.04 3.65 4.20 1yk3H1 ALA 75 H 0.12 0.23 0.12 -0.55 8.40 8.33 1yk3H1 ALA 75 HA 0.18 0.11 0.20 -0.75 4.34 4.08 1yk3H1 ALA 75 HB3 0.05 0.02 0.04 -0.04 1.41 1.47 1yk3H1 SER 76 H 0.08 0.10 -0.21 -0.55 8.46 7.88 1yk3H1 SER 76 HA 0.04 0.07 0.36 -0.75 4.49 4.21 1yk3H1 SER 76 HB2 0.03 0.01 0.08 -0.04 3.95 4.02 1yk3H1 SER 76 HB3 0.03 -0.02 0.03 -0.04 3.93 3.92 1yk3H1 ARG 77 H 0.07 0.22 -0.27 -0.55 8.46 7.92 1yk3H1 ARG 77 HA -0.18 0.08 0.48 -0.75 4.34 3.97 1yk3H1 ARG 77 HB2 -0.17 -0.03 0.10 -0.04 1.90 1.76 1yk3H1 ARG 77 HB3 0.04 0.12 0.11 -0.04 1.80 2.02 1yk3H1 ARG 77 HG2 -1.24 0.03 -0.02 -0.04 1.67 0.40 1yk3H1 ARG 77 HG3 -1.29 -0.00 -0.22 -0.04 1.67 0.12 1yk3H1 ARG 77 HD2 -0.48 -0.06 0.17 -0.04 3.22 2.81 1yk3H1 ARG 77 HD3 -0.52 0.02 0.03 -0.04 3.22 2.71 1yk3H1 TRP 78 H 0.35 0.49 -0.15 -0.55 7.97 8.11 1yk3H1 TRP 78 HA 0.28 0.04 0.39 -0.75 4.62 4.58 1yk3H1 TRP 78 HB2 0.08 0.03 0.02 -0.04 3.23 3.32 1yk3H1 TRP 78 HB3 0.06 -0.07 -0.07 -0.04 3.23 3.10 1yk3H1 TRP 78 HD1 0.22 0.04 -0.36 -0.04 7.22 7.07 1yk3H1 TRP 78 HE1 0.01 0.30 0.04 -0.04 10.20 10.52 1yk3H1 TRP 78 HE3 0.12 -0.07 -0.06 -0.04 7.59 7.55 1yk3H1 TRP 78 HZ2 0.01 0.07 -0.05 -0.04 7.44 7.44 1yk3H1 TRP 78 HZ3 0.04 0.00 -0.12 -0.04 7.13 7.02 1yk3H1 TRP 78 HH2 0.15 -0.00 -0.11 -0.04 7.19 7.18 1yk3H1 ARG 79 H 0.18 0.53 -0.26 -0.55 8.46 8.36 1yk3H1 ARG 79 HA 0.14 -0.01 0.42 -0.75 4.34 4.14 1yk3H1 ARG 79 HB2 0.08 0.01 0.12 -0.04 1.90 2.08 1yk3H1 ARG 79 HB3 0.04 0.17 0.09 -0.04 1.80 2.07 1yk3H1 ARG 79 HG2 0.04 0.03 -0.05 -0.04 1.67 1.64 1yk3H1 ARG 79 HG3 0.06 -0.04 0.12 -0.04 1.67 1.77 1yk3H1 ARG 79 HD2 0.04 -0.05 -0.01 -0.04 3.22 3.15 1yk3H1 ARG 79 HD3 0.03 0.04 -0.02 -0.04 3.22 3.23 1yk3H1 GLN 80 H -0.01 0.33 -0.24 -0.55 8.47 8.01 1yk3H1 GLN 80 HA -0.01 0.06 0.44 -0.75 4.36 4.09 1yk3H1 GLN 80 HB2 -0.18 0.15 0.17 -0.04 2.15 2.24 1yk3H1 GLN 80 HB3 -0.11 -0.08 0.05 -0.04 2.02 1.84 1yk3H1 GLN 80 HG2 -0.05 0.07 0.08 -0.04 2.40 2.46 1yk3H1 GLN 80 HG3 -0.06 0.14 0.14 -0.04 2.39 2.56 1yk3H1 GLN 80 HE21 -0.09 -0.05 -0.01 -0.04 6.97 6.79 1yk3H1 GLN 80 HE22 -0.06 0.11 0.03 -0.04 7.69 7.73 1yk3H1 HIS 81 H -0.04 0.44 -0.13 -0.55 8.41 8.13 1yk3H1 HIS 81 HA -0.11 0.00 0.34 -0.75 4.63 4.11 1yk3H1 HIS 81 HB2 -0.44 0.02 0.06 -0.04 3.26 2.87 1yk3H1 HIS 81 HB3 -0.15 0.08 0.10 -0.04 3.20 3.20 1yk3H1 HIS 81 HD2 0.09 0.00 -0.14 -0.04 6.97 6.87 1yk3H1 HIS 81 HE1 0.18 -0.06 -0.07 -0.04 7.75 7.76 1yk3H1 LEU 82 H 0.21 0.60 -0.16 -0.55 8.37 8.48 1yk3H1 LEU 82 HA 0.13 0.02 0.37 -0.75 4.35 4.11 1yk3H1 LEU 82 HB2 0.16 0.09 0.12 -0.04 1.64 1.97 1yk3H1 LEU 82 HB3 0.14 -0.04 -0.14 -0.04 1.64 1.56 1yk3H1 LEU 82 HG 0.52 0.13 -0.01 -0.04 1.64 2.24 1yk3H1 LEU 82 HD13 0.15 -0.00 -0.16 -0.04 0.93 0.87 1yk3H1 LEU 82 HD23 0.36 -0.01 -0.10 -0.04 0.89 1.10 1yk3H1 ASN 83 H 0.06 0.61 -0.10 -0.55 8.53 8.56 1yk3H1 ASN 83 HA 0.04 -0.03 0.35 -0.75 4.76 4.38 1yk3H1 ASN 83 HB2 0.03 0.05 0.15 -0.04 2.88 3.08 1yk3H1 ASN 83 HB3 0.02 0.06 0.20 -0.04 2.79 3.02 1yk3H1 ASN 83 HD21 0.02 0.05 0.02 -0.04 7.03 7.08 1yk3H1 ASN 83 HD22 0.03 -0.08 0.05 -0.04 7.74 7.70 1yk3H1 ALA 84 H 0.01 0.62 -0.05 -0.55 8.40 8.43 1yk3H1 ALA 84 HA 0.04 0.02 0.38 -0.75 4.34 4.03 1yk3H1 ALA 84 HB3 0.04 -0.02 0.04 -0.04 1.41 1.43 1yk3H1 GLN 85 H -0.02 0.39 -0.26 -0.55 8.47 8.04 1yk3H1 GLN 85 HA 0.06 -0.10 0.52 -0.75 4.36 4.09 1yk3H1 GLN 85 HB2 -0.00 0.12 0.21 -0.04 2.15 2.43 1yk3H1 GLN 85 HB3 0.00 0.22 0.01 -0.04 2.02 2.22 1yk3H1 GLN 85 HG2 -0.08 -0.12 -0.02 -0.04 2.40 2.14 1yk3H1 GLN 85 HG3 -0.22 0.07 0.04 -0.04 2.39 2.24 1yk3H1 GLN 85 HE21 0.29 -0.09 -0.15 -0.04 6.97 6.98 1yk3H1 GLN 85 HE22 -0.28 0.16 -0.26 -0.04 7.69 7.27 1yk3H1 LEU 86 H 0.04 0.55 0.04 -0.55 8.37 8.46 1yk3H1 LEU 86 HA 0.05 0.08 0.51 -0.75 4.35 4.24 1yk3H1 LEU 86 HB2 0.05 0.01 0.13 -0.04 1.64 1.79 1yk3H1 LEU 86 HB3 0.05 -0.07 0.07 -0.04 1.64 1.65 1yk3H1 LEU 86 HG 0.07 0.11 0.09 -0.04 1.64 1.86 1yk3H1 LEU 86 HD13 0.07 -0.05 -0.15 -0.04 0.93 0.75 1yk3H1 LEU 86 HD23 0.06 0.00 0.09 -0.04 0.89 1.00 1yk3H1 GLU 87 H 0.05 0.44 -0.18 -0.55 8.60 8.36 1yk3H1 GLU 87 HA 0.05 0.05 0.66 -0.75 4.29 4.29 1yk3H1 GLU 87 HB2 0.05 0.06 0.09 -0.04 2.09 2.25 1yk3H1 GLU 87 HB3 0.04 -0.07 0.09 -0.04 1.99 2.01 1yk3H1 GLU 87 HG2 0.04 0.09 0.04 -0.04 2.34 2.46 1yk3H1 GLU 87 HG3 0.03 -0.06 0.00 -0.04 2.34 2.27 1yk3H1 GLY 88 H 0.09 0.25 -0.30 -0.55 8.43 7.92 1yk3H1 GLY 88 HA2 0.11 0.11 0.72 -0.51 4.01 4.44 1yk3H1 GLY 88 HA3 0.16 -0.08 0.41 -0.51 4.01 3.99 1yk3H1 THR 89 H 0.20 0.11 0.08 -0.55 8.28 8.13 1yk3H1 THR 89 HA 0.18 0.16 0.76 -0.75 4.39 4.73 1yk3H1 THR 89 HB 0.20 0.03 -0.07 -0.04 4.32 4.44 1yk3H1 THR 89 HG23 0.10 -0.02 -0.16 -0.04 1.22 1.11 1yk3H1 TYR 90 H 0.26 0.07 -0.03 -0.55 8.29 8.04 1yk3H1 TYR 90 HA 0.39 0.23 0.97 -0.75 4.56 5.40 1yk3H1 TYR 90 HB2 0.15 0.10 0.04 -0.04 3.06 3.32 1yk3H1 TYR 90 HB3 0.13 -0.06 0.14 -0.04 2.98 3.14 1yk3H1 TYR 90 HD2 0.14 0.00 -0.02 -0.04 7.15 7.24 1yk3H1 TYR 90 HE2 0.07 -0.08 -0.23 -0.04 6.85 6.57 1yk3H1 SER 91 H -0.05 0.15 0.16 -0.55 8.46 8.16 1yk3H1 SER 91 HA -0.27 0.28 1.05 -0.75 4.49 4.80 1yk3H1 SER 91 HB2 -1.13 -0.05 -0.19 -0.04 3.95 2.54 1yk3H1 SER 91 HB3 -0.29 -0.03 0.02 -0.04 3.93 3.60 1yk3H1 LEU 92 H -0.12 0.72 0.21 -0.55 8.37 8.63 1yk3H1 LEU 92 HA -0.01 0.27 0.94 -0.75 4.35 4.79 1yk3H1 LEU 92 HB2 -0.08 0.10 -0.04 -0.04 1.64 1.58 1yk3H1 LEU 92 HB3 -0.11 -0.06 0.17 -0.04 1.64 1.60 1yk3H1 LEU 92 HG -0.02 -0.06 -0.35 -0.04 1.64 1.18 1yk3H1 LEU 92 HD13 0.01 0.00 -0.01 -0.04 0.93 0.90 1yk3H1 LEU 92 HD23 -0.05 0.09 -0.26 -0.04 0.89 0.64 1yk3H1 PRO 93 HA -0.00 0.24 0.81 -0.51 4.44 4.97 1yk3H1 PRO 93 HB2 0.38 -0.06 0.01 -0.04 2.28 2.57 1yk3H1 PRO 93 HB3 0.31 -0.00 0.04 -0.04 2.02 2.32 1yk3H1 PRO 93 HG2 0.12 -0.06 0.17 -0.04 2.03 2.22 1yk3H1 PRO 93 HG3 0.13 0.06 0.08 -0.04 2.03 2.26 1yk3H1 PRO 93 HD2 0.04 0.17 0.22 -0.04 3.68 4.08 1yk3H1 PRO 93 HD3 0.04 0.19 0.01 -0.04 3.65 3.85 1yk3H1 LEU 94 H -0.15 0.70 0.46 -0.55 8.37 8.84 1yk3H1 LEU 94 HA 0.06 0.20 1.01 -0.75 4.35 4.87 1yk3H1 LEU 94 HB2 -0.03 -0.10 -0.00 -0.04 1.64 1.46 1yk3H1 LEU 94 HB3 0.02 -0.00 -0.06 -0.04 1.64 1.56 1yk3H1 LEU 94 HG -0.01 0.03 -0.74 -0.04 1.64 0.87 1yk3H1 LEU 94 HD13 -0.05 0.00 -0.15 -0.04 0.93 0.69 1yk3H1 LEU 94 HD23 0.01 0.01 -0.27 -0.04 0.89 0.60 1yk3H1 ILE 95 H 0.09 0.71 0.29 -0.55 8.25 8.79 1yk3H1 ILE 95 HA 0.24 0.28 1.16 -0.75 4.18 5.10 1yk3H1 ILE 95 HB 0.10 0.01 0.06 -0.04 1.89 2.03 1yk3H1 ILE 95 HG12 0.13 -0.04 -0.24 -0.04 1.49 1.30 1yk3H1 ILE 95 HG13 0.03 -0.07 -0.05 -0.04 1.21 1.08 1yk3H1 ILE 95 HG23 0.19 -0.01 -0.12 -0.04 0.93 0.94 1yk3H1 ILE 95 HD13 0.10 0.03 -0.01 -0.04 0.88 0.96 1yk3H1 GLY 96 H 0.22 0.78 0.35 -0.55 8.43 9.23 1yk3H1 GLY 96 HA2 0.14 0.38 1.00 -0.51 4.01 5.02 1yk3H1 GLY 96 HA3 0.15 -0.05 0.32 -0.51 4.01 3.92 1yk3H1 SER 97 H 0.21 0.69 0.41 -0.55 8.46 9.23 1yk3H1 SER 97 HA 0.22 0.14 1.08 -0.75 4.49 5.18 1yk3H1 SER 97 HB2 0.14 -0.04 -0.19 -0.04 3.95 3.82 1yk3H1 SER 97 HB3 0.15 -0.03 -0.35 -0.04 3.93 3.66 1yk3H1 TRP 98 H 0.26 0.64 0.29 -0.55 7.97 8.61 1yk3H1 TRP 98 HA -0.01 0.40 0.82 -0.75 4.62 5.07 1yk3H1 TRP 98 HB2 0.26 0.03 -0.15 -0.04 3.23 3.32 1yk3H1 TRP 98 HB3 0.01 -0.04 0.02 -0.04 3.23 3.17 1yk3H1 TRP 98 HD1 -1.02 0.08 -0.22 -0.04 7.22 6.02 1yk3H1 TRP 98 HE1 -0.35 0.02 -0.03 -0.04 10.20 9.80 1yk3H1 TRP 98 HE3 -0.24 -0.04 -0.10 -0.04 7.59 7.17 1yk3H1 TRP 98 HZ2 -0.13 0.02 -0.02 -0.04 7.44 7.26 1yk3H1 TRP 98 HZ3 -0.26 -0.03 -0.05 -0.04 7.13 6.75 1yk3H1 TRP 98 HH2 -0.21 -0.00 -0.03 -0.04 7.19 6.91 1yk3H1 HIS 99 H -0.36 0.34 0.20 -0.55 8.41 8.05 1yk3H1 HIS 99 HA -0.47 0.04 0.37 -0.75 4.63 3.82 1yk3H1 HIS 99 HB2 -0.63 0.16 -0.12 -0.04 3.26 2.62 1yk3H1 HIS 99 HB3 -0.44 0.01 0.25 -0.04 3.20 2.98 1yk3H1 HIS 99 HD2 -1.45 0.01 0.08 -0.04 6.97 5.57 1yk3H1 HIS 99 HE1 -0.35 0.00 -0.01 -0.04 7.75 7.35 1yk3H1 GLY 100 H -0.04 0.10 -0.16 -0.55 8.43 7.78 1yk3H1 GLY 100 HA2 0.00 -0.00 0.20 -0.51 4.01 3.70 1yk3H1 GLY 100 HA3 -0.04 0.06 0.32 -0.51 4.01 3.84 1yk3H1 THR 101 H 0.06 0.23 -0.54 -0.55 8.28 7.49 1yk3H1 THR 101 HA 0.07 0.14 0.87 -0.75 4.39 4.72 1yk3H1 THR 101 HB 0.08 -0.03 -0.08 -0.04 4.32 4.24 1yk3H1 THR 101 HG23 0.03 0.01 -0.03 -0.04 1.22 1.19 1yk3H1 ASP 102 H 0.15 0.17 0.11 -0.55 8.40 8.28 1yk3H1 ASP 102 HA 0.22 0.18 0.74 -0.75 4.63 5.01 1yk3H1 ASP 102 HB2 0.27 -0.02 0.14 -0.04 2.71 3.06 1yk3H1 ASP 102 HB3 0.44 0.02 -0.01 -0.04 2.70 3.11 1yk3H1 GLY 103 H 0.16 0.60 0.44 -0.55 8.43 9.08 1yk3H1 GLY 103 HA2 -0.45 0.17 0.93 -0.51 4.01 4.15 1yk3H1 GLY 103 HA3 -0.18 -0.01 0.29 -0.51 4.01 3.60 1yk3H1 GLY 104 H 0.16 0.38 0.36 -0.55 8.43 8.78 1yk3H1 GLY 104 HA2 -0.16 0.28 1.08 -0.51 4.01 4.70 1yk3H1 GLY 104 HA3 0.04 0.01 0.36 -0.51 4.01 3.91 1yk3H1 TYR 105 H 0.10 0.55 0.32 -0.55 8.29 8.71 1yk3H1 TYR 105 HA 0.14 0.38 1.12 -0.75 4.56 5.45 1yk3H1 TYR 105 HB2 0.23 -0.04 -0.07 -0.04 3.06 3.14 1yk3H1 TYR 105 HB3 -0.10 -0.06 0.06 -0.04 2.98 2.84 1yk3H1 TYR 105 HD2 -0.30 -0.01 -0.09 -0.04 7.15 6.71 1yk3H1 TYR 105 HE2 0.50 -0.04 -0.14 -0.04 6.85 7.14 1yk3H1 LEU 106 H -0.26 0.60 0.33 -0.55 8.37 8.50 1yk3H1 LEU 106 HA -0.01 0.30 1.10 -0.75 4.35 4.99 1yk3H1 LEU 106 HB2 -0.05 -0.03 -0.03 -0.04 1.64 1.49 1yk3H1 LEU 106 HB3 -0.01 0.09 0.01 -0.04 1.64 1.69 1yk3H1 LEU 106 HG 0.06 -0.04 -0.08 -0.04 1.64 1.54 1yk3H1 LEU 106 HD13 0.03 -0.06 -0.34 -0.04 0.93 0.52 1yk3H1 LEU 106 HD23 0.01 0.01 -0.16 -0.04 0.89 0.70 1yk3H1 GLU 107 H 0.13 0.54 0.27 -0.55 8.60 9.00 1yk3H1 GLU 107 HA -0.02 0.31 0.82 -0.75 4.29 4.65 1yk3H1 GLU 107 HB2 0.36 -0.09 0.08 -0.04 2.09 2.39 1yk3H1 GLU 107 HB3 0.14 0.01 -0.12 -0.04 1.99 1.98 1yk3H1 GLU 107 HG2 0.23 0.06 -0.16 -0.04 2.34 2.43 1yk3H1 GLU 107 HG3 0.22 -0.03 -0.34 -0.04 2.34 2.15 1yk3H1 LEU 108 H -0.07 0.63 0.19 -0.55 8.37 8.58 1yk3H1 LEU 108 HA -0.18 0.30 1.02 -0.75 4.35 4.74 1yk3H1 LEU 108 HB2 -0.14 -0.07 0.01 -0.04 1.64 1.39 1yk3H1 LEU 108 HB3 -0.17 0.04 0.15 -0.04 1.64 1.62 1yk3H1 LEU 108 HG -0.40 0.01 -0.19 -0.04 1.64 1.02 1yk3H1 LEU 108 HD13 -0.29 0.05 -0.02 -0.04 0.93 0.63 1yk3H1 LEU 108 HD23 -0.22 0.01 -0.08 -0.04 0.89 0.56 1yk3H1 TYR 109 H -0.43 0.52 0.28 -0.55 8.29 8.11 1yk3H1 TYR 109 HA -0.41 0.41 1.16 -0.75 4.56 4.97 1yk3H1 TYR 109 HB2 -0.43 0.11 -0.10 -0.04 3.06 2.60 1yk3H1 TYR 109 HB3 -0.42 -0.13 -0.24 -0.04 2.98 2.15 1yk3H1 TYR 109 HD2 -0.07 0.17 -0.43 -0.04 7.15 6.79 1yk3H1 TYR 109 HE2 -0.45 -0.03 -0.24 -0.04 6.85 6.09 1yk3H1 TRP 110 H 0.14 0.53 0.26 -0.55 7.97 8.35 1yk3H1 TRP 110 HA -0.05 0.25 0.70 -0.75 4.62 4.77 1yk3H1 TRP 110 HB2 0.17 -0.04 0.27 -0.04 3.23 3.58 1yk3H1 TRP 110 HB3 0.03 -0.05 0.12 -0.04 3.23 3.28 1yk3H1 TRP 110 HD1 0.09 0.11 0.20 -0.04 7.22 7.58 1yk3H1 TRP 110 HE1 0.03 0.56 -0.03 -0.04 10.20 10.72 1yk3H1 TRP 110 HE3 -0.03 0.08 -0.06 -0.04 7.59 7.54 1yk3H1 TRP 110 HZ2 0.05 0.06 -0.14 -0.04 7.44 7.37 1yk3H1 TRP 110 HZ3 0.16 0.07 -0.02 -0.04 7.13 7.29 1yk3H1 TRP 110 HH2 0.20 -0.05 -0.03 -0.04 7.19 7.26 1yk3H1 ALA 111 H 0.08 0.65 0.20 -0.55 8.40 8.79 1yk3H1 ALA 111 HA 0.28 -0.03 0.26 -0.75 4.34 4.10 1yk3H1 ALA 111 HB3 0.14 -0.00 -0.13 -0.04 1.41 1.37 1yk3H1 ALA 112 H 0.19 0.24 -0.30 -0.55 8.40 7.98 1yk3H1 ALA 112 HA -0.00 0.06 0.43 -0.75 4.34 4.07 1yk3H1 ALA 112 HB3 -0.04 0.04 -0.01 -0.04 1.41 1.35 1yk3H1 LYS 113 H 0.26 0.41 -0.37 -0.55 8.42 8.17 1yk3H1 LYS 113 HA -0.06 0.20 0.78 -0.75 4.32 4.49 1yk3H1 LYS 113 HB2 0.43 0.03 0.10 -0.04 1.87 2.39 1yk3H1 LYS 113 HB3 -0.07 -0.01 0.20 -0.04 1.79 1.87 1yk3H1 LYS 113 HG2 0.00 0.00 -0.14 -0.04 1.46 1.28 1yk3H1 LYS 113 HG3 0.11 -0.08 -0.08 -0.04 1.46 1.37 1yk3H1 LYS 113 HD2 0.44 -0.02 0.12 -0.04 1.69 2.18 1yk3H1 LYS 113 HD3 0.15 -0.09 -0.02 -0.04 1.68 1.69 1yk3H1 LYS 113 HE2 -0.08 -0.04 -0.11 -0.04 2.99 2.72 1yk3H1 LYS 113 HE3 -0.27 -0.04 0.05 -0.04 2.99 2.68 1yk3H1 ASP 114 H 0.13 0.36 -0.43 -0.55 8.40 7.92 1yk3H1 ASP 114 HA -0.02 0.34 0.93 -0.75 4.63 5.13 1yk3H1 ASP 114 HB2 0.64 0.10 -0.14 -0.04 2.71 3.27 1yk3H1 ASP 114 HB3 0.39 0.05 0.06 -0.04 2.70 3.16 1yk3H1 LEU 115 H 0.05 0.40 0.23 -0.55 8.37 8.51 1yk3H1 LEU 115 HA 0.09 0.14 0.38 -0.75 4.35 4.20 1yk3H1 LEU 115 HB2 0.14 -0.07 0.09 -0.04 1.64 1.76 1yk3H1 LEU 115 HB3 0.31 -0.04 0.10 -0.04 1.64 1.97 1yk3H1 LEU 115 HG 0.02 0.12 -0.05 -0.04 1.64 1.69 1yk3H1 LEU 115 HD13 0.07 0.01 0.03 -0.04 0.93 1.00 1yk3H1 LEU 115 HD23 0.15 0.01 -0.16 -0.04 0.89 0.85 1yk3H1 ILE 116 H 0.19 0.11 -0.42 -0.55 8.25 7.57 1yk3H1 ILE 116 HA 0.32 0.11 0.45 -0.75 4.18 4.31 1yk3H1 ILE 116 HB 0.13 0.03 -0.03 -0.04 1.89 1.98 1yk3H1 ILE 116 HG12 0.30 -0.05 -0.08 -0.04 1.49 1.61 1yk3H1 ILE 116 HG13 0.32 0.15 -0.32 -0.04 1.21 1.31 1yk3H1 ILE 116 HG23 0.09 -0.01 -0.08 -0.04 0.93 0.89 1yk3H1 ILE 116 HD13 0.12 -0.01 -0.16 -0.04 0.88 0.79 1yk3H1 SER 117 H 0.09 0.55 -0.33 -0.55 8.46 8.22 1yk3H1 SER 117 HA 0.01 0.01 0.46 -0.75 4.49 4.22 1yk3H1 SER 117 HB2 -0.18 -0.07 0.16 -0.04 3.95 3.81 1yk3H1 SER 117 HB3 -0.00 0.15 0.10 -0.04 3.93 4.13 1yk3H1 HIS 118 H 0.12 0.30 -0.72 -0.55 8.41 7.57 1yk3H1 HIS 118 HA -0.17 0.13 0.65 -0.75 4.63 4.48 1yk3H1 HIS 118 HB2 -0.21 0.21 0.10 -0.04 3.26 3.32 1yk3H1 HIS 118 HB3 -0.51 -0.06 0.12 -0.04 3.20 2.71 1yk3H1 HIS 118 HD2 -0.12 0.01 0.02 -0.04 6.97 6.84 1yk3H1 HIS 118 HE1 -0.04 -0.04 -0.05 -0.04 7.75 7.58 1yk3H1 TYR 119 H 0.22 0.40 -0.36 -0.55 8.29 8.00 1yk3H1 TYR 119 HA -0.08 0.20 0.92 -0.75 4.56 4.84 1yk3H1 TYR 119 HB2 -0.24 0.05 0.00 -0.04 3.06 2.84 1yk3H1 TYR 119 HB3 -0.87 -0.01 0.10 -0.04 2.98 2.16 1yk3H1 TYR 119 HD2 0.02 -0.01 -0.02 -0.04 7.15 7.10 1yk3H1 TYR 119 HE2 0.07 0.10 -0.02 -0.04 6.85 6.96 1yk3H1 TYR 120 H 0.04 0.36 -0.09 -0.55 8.29 8.06 1yk3H1 TYR 120 HA -0.04 0.08 0.37 -0.75 4.56 4.22 1yk3H1 TYR 120 HB2 -0.02 -0.03 0.05 -0.04 3.06 3.02 1yk3H1 TYR 120 HB3 -0.06 0.15 -0.34 -0.04 2.98 2.69 1yk3H1 TYR 120 HD2 0.01 0.13 -0.18 -0.04 7.15 7.06 1yk3H1 TYR 120 HE2 0.02 -0.02 -0.30 -0.04 6.85 6.51 1yk3H1 ASP 121 H -0.02 0.15 0.03 -0.55 8.40 8.01 1yk3H1 ASP 121 HA -0.25 0.18 0.66 -0.75 4.63 4.46 1yk3H1 ASP 121 HB2 -0.06 -0.03 0.09 -0.04 2.71 2.68 1yk3H1 ASP 121 HB3 -0.06 -0.02 0.19 -0.04 2.70 2.77 1yk3H1 ALA 122 H -0.69 0.41 0.12 -0.55 8.40 7.69 1yk3H1 ALA 122 HA -0.49 -0.03 0.32 -0.75 4.34 3.39 1yk3H1 ALA 122 HB3 -0.40 0.02 -0.04 -0.04 1.41 0.95 1yk3H1 ASP 123 H 0.04 0.06 0.17 -0.55 8.40 8.11 1yk3H1 ASP 123 HA -0.01 0.20 0.69 -0.75 4.63 4.76 1yk3H1 ASP 123 HB2 0.05 0.09 0.11 -0.04 2.71 2.92 1yk3H1 ASP 123 HB3 0.11 -0.11 0.12 -0.04 2.70 2.78 1yk3H1 PRO 124 HA -0.16 0.07 0.38 -0.51 4.44 4.22 1yk3H1 PRO 124 HB2 -0.11 0.04 0.03 -0.04 2.28 2.20 1yk3H1 PRO 124 HB3 -0.29 0.03 0.00 -0.04 2.02 1.71 1yk3H1 PRO 124 HG2 -0.03 0.03 0.07 -0.04 2.03 2.05 1yk3H1 PRO 124 HG3 -0.09 0.03 0.07 -0.04 2.03 2.00 1yk3H1 PRO 124 HD2 0.05 0.10 0.20 -0.04 3.68 4.00 1yk3H1 PRO 124 HD3 -0.02 0.19 0.25 -0.04 3.65 4.03 1yk3H1 TYR 125 H 0.22 0.04 -0.30 -0.55 8.29 7.70 1yk3H1 TYR 125 HA 0.10 0.31 0.84 -0.75 4.56 5.06 1yk3H1 TYR 125 HB2 0.09 0.08 -0.08 -0.04 3.06 3.11 1yk3H1 TYR 125 HB3 0.25 -0.01 -0.09 -0.04 2.98 3.09 1yk3H1 TYR 125 HD2 0.09 -0.00 -0.06 -0.04 7.15 7.14 1yk3H1 TYR 125 HE2 -0.05 0.00 -0.05 -0.04 6.85 6.71 1yk3H1 ASP 126 H 0.19 0.37 -0.22 -0.55 8.40 8.19 1yk3H1 ASP 126 HA 0.19 0.06 0.52 -0.75 4.63 4.64 1yk3H1 ASP 126 HB2 0.19 -0.02 0.09 -0.04 2.71 2.92 1yk3H1 ASP 126 HB3 0.15 0.04 -0.04 -0.04 2.70 2.80 1yk3H1 LEU 127 H 0.01 0.53 0.44 -0.55 8.37 8.81 1yk3H1 LEU 127 HA -0.25 0.24 1.15 -0.75 4.35 4.74 1yk3H1 LEU 127 HB2 -0.16 0.00 0.15 -0.04 1.64 1.59 1yk3H1 LEU 127 HB3 -0.36 -0.00 0.00 -0.04 1.64 1.24 1yk3H1 LEU 127 HG -0.21 0.08 -0.21 -0.04 1.64 1.26 1yk3H1 LEU 127 HD13 -0.20 -0.00 -0.05 -0.04 0.93 0.63 1yk3H1 LEU 127 HD23 -0.98 0.02 -0.19 -0.04 0.89 -0.30 1yk3H1 GLY 128 H -0.90 0.89 0.41 -0.55 8.43 8.29 1yk3H1 GLY 128 HA2 -0.59 0.12 1.03 -0.51 4.01 4.05 1yk3H1 GLY 128 HA3 -1.37 -0.05 0.31 -0.51 4.01 2.39 1yk3H1 LEU 129 H -0.50 0.51 0.27 -0.55 8.37 8.11 1yk3H1 LEU 129 HA -0.19 0.36 1.11 -0.75 4.35 4.88 1yk3H1 LEU 129 HB2 -0.28 0.05 -0.25 -0.04 1.64 1.12 1yk3H1 LEU 129 HB3 -0.34 -0.01 0.02 -0.04 1.64 1.26 1yk3H1 LEU 129 HG 0.10 -0.08 -0.44 -0.04 1.64 1.18 1yk3H1 LEU 129 HD13 -0.05 0.02 -0.10 -0.04 0.93 0.76 1yk3H1 LEU 129 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.74 1yk3H1 HIS 130 H 0.08 0.55 0.32 -0.55 8.41 8.82 1yk3H1 HIS 130 HA 0.15 0.11 0.85 -0.75 4.63 4.99 1yk3H1 HIS 130 HB2 0.18 -0.04 0.13 -0.04 3.26 3.49 1yk3H1 HIS 130 HB3 -0.10 0.02 0.01 -0.04 3.20 3.09 1yk3H1 HIS 130 HD2 -0.02 0.04 -0.06 -0.04 6.97 6.88 1yk3H1 HIS 130 HE1 -0.36 -0.03 -0.12 -0.04 7.75 7.20 1yk3H1 ALA 131 H 0.47 0.24 0.19 -0.55 8.40 8.75 1yk3H1 ALA 131 HA 0.26 0.33 0.97 -0.75 4.34 5.15 1yk3H1 ALA 131 HB3 0.14 -0.00 -0.13 -0.04 1.41 1.38 1yk3H1 ALA 132 H 0.04 0.41 0.28 -0.55 8.40 8.58 1yk3H1 ALA 132 HA -0.03 0.09 0.73 -0.75 4.34 4.37 1yk3H1 ALA 132 HB3 -0.55 0.03 -0.07 -0.04 1.41 0.78 1yk3H1 ILE 133 H -0.17 0.22 0.15 -0.55 8.25 7.90 1yk3H1 ILE 133 HA -0.24 0.28 1.01 -0.75 4.18 4.48 1yk3H1 ILE 133 HB -0.10 -0.01 0.10 -0.04 1.89 1.83 1yk3H1 ILE 133 HG12 0.08 -0.08 -0.08 -0.04 1.49 1.38 1yk3H1 ILE 133 HG13 -0.00 0.10 -0.02 -0.04 1.21 1.24 1yk3H1 ILE 133 HG23 -0.22 -0.01 -0.08 -0.04 0.93 0.58 1yk3H1 ILE 133 HD13 0.03 -0.01 -0.27 -0.04 0.88 0.59 1yk3H1 ALA 134 H -0.68 0.71 0.27 -0.55 8.40 8.16 1yk3H1 ALA 134 HA -0.61 0.14 0.53 -0.75 4.34 3.65 1yk3H1 ALA 134 HB3 -1.76 0.01 0.05 -0.04 1.41 -0.33 1yk3H1 ASP 135 H -0.32 0.10 -0.08 -0.55 8.40 7.56 1yk3H1 ASP 135 HA -0.10 0.20 0.85 -0.75 4.63 4.82 1yk3H1 ASP 135 HB2 -0.24 0.02 0.17 -0.04 2.71 2.62 1yk3H1 ASP 135 HB3 -0.14 -0.20 0.05 -0.04 2.70 2.37 1yk3H1 LEU 136 H -0.03 0.29 0.19 -0.55 8.37 8.27 1yk3H1 LEU 136 HA 0.13 0.09 0.36 -0.75 4.35 4.19 1yk3H1 LEU 136 HB2 -0.36 0.06 0.16 -0.04 1.64 1.46 1yk3H1 LEU 136 HB3 -0.12 0.00 0.12 -0.04 1.64 1.60 1yk3H1 LEU 136 HG -0.06 0.01 -0.07 -0.04 1.64 1.48 1yk3H1 LEU 136 HD13 -0.01 -0.01 0.09 -0.04 0.93 0.95 1yk3H1 LEU 136 HD23 -0.16 0.01 0.03 -0.04 0.89 0.74 1yk3H1 SER 137 H -0.06 0.06 -0.23 -0.55 8.46 7.69 1yk3H1 SER 137 HA -0.04 0.12 0.39 -0.75 4.49 4.21 1yk3H1 SER 137 HB2 -0.04 0.08 -0.00 -0.04 3.95 3.95 1yk3H1 SER 137 HB3 -0.05 0.03 0.08 -0.04 3.93 3.95 1yk3H1 LYS 138 H -0.11 0.09 -0.18 -0.55 8.42 7.67 1yk3H1 LYS 138 HA -0.07 0.13 0.41 -0.75 4.32 4.03 1yk3H1 LYS 138 HB2 -0.25 0.05 0.09 -0.04 1.87 1.72 1yk3H1 LYS 138 HB3 -0.31 -0.03 -0.03 -0.04 1.79 1.38 1yk3H1 LYS 138 HG2 -0.33 0.07 -0.01 -0.04 1.46 1.15 1yk3H1 LYS 138 HG3 -0.23 -0.06 0.02 -0.04 1.46 1.14 1yk3H1 LYS 138 HD2 -0.48 -0.05 0.02 -0.04 1.69 1.14 1yk3H1 LYS 138 HD3 -1.39 0.01 -0.04 -0.04 1.68 0.22 1yk3H1 LYS 138 HE2 -0.20 -0.00 -0.03 -0.04 2.99 2.71 1yk3H1 LYS 138 HE3 -0.35 0.04 -0.05 -0.04 2.99 2.59 1yk3H1 VAL 139 H -0.04 0.43 -0.21 -0.55 8.24 7.87 1yk3H1 VAL 139 HA 0.02 -0.07 0.37 -0.75 4.13 3.69 1yk3H1 VAL 139 HB 0.02 0.13 0.14 -0.04 2.12 2.37 1yk3H1 VAL 139 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.87 1yk3H1 VAL 139 HG23 -0.02 0.10 -0.00 -0.04 0.95 0.99 1yk3H1 ASN 140 H -0.00 0.39 -0.13 -0.55 8.53 8.23 1yk3H1 ASN 140 HA 0.01 0.05 0.46 -0.75 4.76 4.53 1yk3H1 ASN 140 HB2 -0.01 0.10 0.10 -0.04 2.88 3.04 1yk3H1 ASN 140 HB3 -0.00 -0.01 0.06 -0.04 2.79 2.80 1yk3H1 ASN 140 HD21 -0.01 -0.10 0.03 -0.04 7.03 6.91 1yk3H1 ASN 140 HD22 -0.02 0.02 0.04 -0.04 7.74 7.75 1yk3H1 ARG 141 H -0.00 0.23 -0.36 -0.55 8.46 7.78 1yk3H1 ARG 141 HA -0.00 0.09 0.46 -0.75 4.34 4.13 1yk3H1 ARG 141 HB2 -0.00 -0.05 0.14 -0.04 1.90 1.95 1yk3H1 ARG 141 HB3 0.00 -0.02 0.13 -0.04 1.80 1.87 1yk3H1 ARG 141 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 1yk3H1 ARG 141 HG3 -0.02 0.17 0.06 -0.04 1.67 1.85 1yk3H1 ARG 141 HD2 -0.03 -0.10 -0.16 -0.04 3.22 2.89 1yk3H1 ARG 141 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 1yk3H1 GLY 142 H 0.02 0.29 -0.73 -0.55 8.43 7.47 1yk3H1 GLY 142 HA2 0.01 0.00 0.26 -0.51 4.01 3.77 1yk3H1 GLY 142 HA3 -0.01 0.09 0.39 -0.51 4.01 3.96 1yk3H1 PHE 143 H 0.12 0.45 -0.10 -0.55 8.34 8.26 1yk3H1 PHE 143 HA -0.13 0.13 0.36 -0.75 4.62 4.22 1yk3H1 PHE 143 HB2 -0.12 0.05 0.02 -0.04 3.15 3.06 1yk3H1 PHE 143 HB3 -0.11 -0.14 -0.04 -0.04 3.06 2.73 1yk3H1 PHE 143 HD2 -0.18 0.01 -0.13 -0.04 7.28 6.93 1yk3H1 PHE 143 HE2 -0.34 0.01 -0.12 -0.04 7.38 6.90 1yk3H1 PHE 143 HZ -0.02 0.03 -0.12 -0.04 7.32 7.16 1yk3H1 GLY 144 H 0.10 0.10 -0.07 -0.55 8.43 8.02 1yk3H1 GLY 144 HA2 -0.09 -0.01 0.28 -0.51 4.01 3.68 1yk3H1 GLY 144 HA3 -0.01 0.07 0.21 -0.51 4.01 3.76 1yk3H1 PRO 145 HA -0.08 0.04 0.33 -0.51 4.44 4.21 1yk3H1 PRO 145 HB2 -0.06 0.17 -0.03 -0.04 2.28 2.31 1yk3H1 PRO 145 HB3 -0.02 0.04 0.04 -0.04 2.02 2.03 1yk3H1 PRO 145 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 1yk3H1 PRO 145 HG3 -0.01 0.01 -0.01 -0.04 2.03 1.97 1yk3H1 PRO 145 HD2 -0.04 0.08 -0.87 -0.04 3.68 2.81 1yk3H1 PRO 145 HD3 -0.02 -0.01 -0.06 -0.04 3.65 3.52 1yk3H1 LEU 146 H -0.21 0.41 -0.49 -0.55 8.37 7.53 1yk3H1 LEU 146 HA -0.17 0.07 0.54 -0.75 4.35 4.03 1yk3H1 LEU 146 HB2 -0.21 0.06 0.12 -0.04 1.64 1.58 1yk3H1 LEU 146 HB3 -0.46 0.12 0.19 -0.04 1.64 1.45 1yk3H1 LEU 146 HG -0.31 -0.04 -0.15 -0.04 1.64 1.09 1yk3H1 LEU 146 HD13 -0.13 -0.00 0.05 -0.04 0.93 0.81 1yk3H1 LEU 146 HD23 -0.20 -0.02 -0.02 -0.04 0.89 0.61 1yk3H1 LEU 147 H -0.44 0.33 0.01 -0.55 8.37 7.73 1yk3H1 LEU 147 HA -0.41 0.10 0.60 -0.75 4.35 3.89 1yk3H1 LEU 147 HB2 -0.43 -0.01 0.03 -0.04 1.64 1.18 1yk3H1 LEU 147 HB3 -0.32 -0.05 -0.11 -0.04 1.64 1.12 1yk3H1 LEU 147 HG -0.67 -0.06 -0.11 -0.04 1.64 0.76 1yk3H1 LEU 147 HD13 -1.22 0.01 -0.07 -0.04 0.93 -0.39 1yk3H1 LEU 147 HD23 -1.46 -0.01 -0.14 -0.04 0.89 -0.77 1yk3H1 LEU 148 H -0.17 0.72 0.04 -0.55 8.37 8.41 1yk3H1 LEU 148 HA -0.08 -0.07 0.29 -0.75 4.35 3.73 1yk3H1 LEU 148 HB2 -0.10 0.17 0.01 -0.04 1.64 1.68 1yk3H1 LEU 148 HB3 -0.07 0.01 -0.13 -0.04 1.64 1.41 1yk3H1 LEU 148 HG -0.09 -0.01 -0.12 -0.04 1.64 1.39 1yk3H1 LEU 148 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.83 1yk3H1 LEU 148 HD23 -0.05 -0.04 -0.11 -0.04 0.89 0.65 1yk3H1 PRO 149 HA -0.03 0.04 0.36 -0.51 4.44 4.30 1yk3H1 PRO 149 HB2 -0.08 0.04 0.01 -0.04 2.28 2.22 1yk3H1 PRO 149 HB3 -0.04 0.01 0.04 -0.04 2.02 1.99 1yk3H1 PRO 149 HG2 -0.08 0.12 0.08 -0.04 2.03 2.10 1yk3H1 PRO 149 HG3 -0.06 -0.02 0.02 -0.04 2.03 1.93 1yk3H1 PRO 149 HD2 -0.15 0.19 -0.84 -0.04 3.68 2.85 1yk3H1 PRO 149 HD3 -0.11 0.08 -0.14 -0.04 3.65 3.44 1yk3H1 ARG 150 H -0.12 0.36 -0.21 -0.55 8.46 7.94 1yk3H1 ARG 150 HA -0.04 0.05 0.48 -0.75 4.34 4.07 1yk3H1 ARG 150 HB2 -0.15 0.09 0.13 -0.04 1.90 1.93 1yk3H1 ARG 150 HB3 -0.07 -0.05 0.03 -0.04 1.80 1.68 1yk3H1 ARG 150 HG2 -0.06 -0.03 0.03 -0.04 1.67 1.58 1yk3H1 ARG 150 HG3 -0.12 0.10 0.08 -0.04 1.67 1.68 1yk3H1 ARG 150 HD2 -0.24 -0.02 0.02 -0.04 3.22 2.94 1yk3H1 ARG 150 HD3 -0.05 -0.05 0.02 -0.04 3.22 3.10 1yk3H1 ILE 151 H -0.10 0.45 -0.11 -0.55 8.25 7.95 1yk3H1 ILE 151 HA -0.06 0.05 0.31 -0.75 4.18 3.73 1yk3H1 ILE 151 HB -0.06 0.07 0.06 -0.04 1.89 1.93 1yk3H1 ILE 151 HG12 -0.06 -0.02 -0.14 -0.04 1.49 1.23 1yk3H1 ILE 151 HG13 -0.11 0.21 -0.11 -0.04 1.21 1.16 1yk3H1 ILE 151 HG23 -0.06 -0.01 -0.20 -0.04 0.93 0.62 1yk3H1 ILE 151 HD13 -0.05 -0.04 -0.21 -0.04 0.88 0.55 1yk3H1 VAL 152 H -0.07 0.66 -0.08 -0.55 8.24 8.20 1yk3H1 VAL 152 HA -0.24 -0.00 0.31 -0.75 4.13 3.44 1yk3H1 VAL 152 HB -0.27 -0.00 -0.03 -0.04 2.12 1.78 1yk3H1 VAL 152 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 1yk3H1 VAL 152 HG23 -0.00 0.06 -0.02 -0.04 0.95 0.95 1yk3H1 ALA 153 H -0.03 0.38 -0.39 -0.55 8.40 7.82 1yk3H1 ALA 153 HA 0.14 0.02 0.40 -0.75 4.34 4.15 1yk3H1 ALA 153 HB3 0.03 0.05 0.13 -0.04 1.41 1.58 1yk3H1 SER 154 H -0.02 0.51 -0.15 -0.55 8.46 8.24 1yk3H1 SER 154 HA 0.02 0.01 0.48 -0.75 4.49 4.24 1yk3H1 SER 154 HB2 -0.00 0.12 0.19 -0.04 3.95 4.21 1yk3H1 SER 154 HB3 -0.03 0.13 0.19 -0.04 3.93 4.17 1yk3H1 VAL 155 H -0.10 0.53 -0.10 -0.55 8.24 8.02 1yk3H1 VAL 155 HA -0.08 0.04 0.32 -0.75 4.13 3.65 1yk3H1 VAL 155 HB -0.32 0.07 0.10 -0.04 2.12 1.93 1yk3H1 VAL 155 HG13 -0.25 0.00 -0.21 -0.04 0.97 0.47 1yk3H1 VAL 155 HG23 -0.16 0.02 -0.06 -0.04 0.95 0.72 1yk3H1 PHE 156 H -0.07 0.54 -0.22 -0.55 8.34 8.04 1yk3H1 PHE 156 HA 0.00 0.10 0.37 -0.75 4.62 4.34 1yk3H1 PHE 156 HB2 0.00 0.10 0.14 -0.04 3.15 3.35 1yk3H1 PHE 156 HB3 0.01 -0.05 -0.04 -0.04 3.06 2.94 1yk3H1 PHE 156 HD2 0.01 0.02 -0.07 -0.04 7.28 7.21 1yk3H1 PHE 156 HE2 0.02 -0.05 -0.28 -0.04 7.38 7.03 1yk3H1 PHE 156 HZ 0.03 0.17 -0.24 -0.04 7.32 7.24 1yk3H1 ALA 157 H 0.12 0.40 -0.24 -0.55 8.40 8.14 1yk3H1 ALA 157 HA 0.07 -0.00 0.39 -0.75 4.34 4.04 1yk3H1 ALA 157 HB3 0.05 -0.01 0.11 -0.04 1.41 1.52 1yk3H1 ASN 158 H 0.05 0.66 -0.16 -0.55 8.53 8.52 1yk3H1 ASN 158 HA 0.04 -0.03 0.43 -0.75 4.76 4.46 1yk3H1 ASN 158 HB2 0.01 0.11 0.03 -0.04 2.88 3.00 1yk3H1 ASN 158 HB3 0.03 -0.08 -0.02 -0.04 2.79 2.68 1yk3H1 ASN 158 HD21 0.02 -0.07 0.00 -0.04 7.03 6.93 1yk3H1 ASN 158 HD22 0.01 -0.01 -0.18 -0.04 7.74 7.52 1yk3H1 GLU 159 H 0.10 0.35 -0.68 -0.55 8.60 7.82 1yk3H1 GLU 159 HA 0.11 0.08 0.75 -0.75 4.29 4.47 1yk3H1 GLU 159 HB2 0.16 0.06 -0.12 -0.04 2.09 2.14 1yk3H1 GLU 159 HB3 0.14 0.11 0.12 -0.04 1.99 2.32 1yk3H1 GLU 159 HG2 0.54 0.05 0.01 -0.04 2.34 2.90 1yk3H1 GLU 159 HG3 0.26 -0.23 0.01 -0.04 2.34 2.34 1yk3H1 PRO 160 HA 0.02 0.19 0.46 -0.51 4.44 4.60 1yk3H1 PRO 160 HB2 -0.03 -0.04 -0.00 -0.04 2.28 2.17 1yk3H1 PRO 160 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 1yk3H1 PRO 160 HG2 -0.04 -0.07 0.05 -0.04 2.03 1.93 1yk3H1 PRO 160 HG3 -0.00 0.01 0.05 -0.04 2.03 2.05 1yk3H1 PRO 160 HD2 0.04 0.10 0.12 -0.04 3.68 3.90 1yk3H1 PRO 160 HD3 0.04 0.29 -0.04 -0.04 3.65 3.90 1yk3H1 ARG 161 H -0.11 0.08 -0.28 -0.55 8.46 7.60 1yk3H1 ARG 161 HA -0.14 0.13 0.57 -0.75 4.34 4.15 1yk3H1 ARG 161 HB2 -0.90 0.03 0.00 -0.04 1.90 0.99 1yk3H1 ARG 161 HB3 -0.76 -0.07 0.06 -0.04 1.80 0.99 1yk3H1 ARG 161 HG2 -0.23 0.00 -0.02 -0.04 1.67 1.39 1yk3H1 ARG 161 HG3 -0.22 -0.01 -0.06 -0.04 1.67 1.33 1yk3H1 ARG 161 HD2 -0.18 -0.01 -0.02 -0.04 3.22 2.97 1yk3H1 ARG 161 HD3 -0.54 0.04 -0.01 -0.04 3.22 2.67 1yk3H1 CYS 162 H 0.09 0.49 -0.32 -0.55 8.50 8.21 1yk3H1 CYS 162 HA 0.27 -0.05 0.42 -0.75 4.58 4.47 1yk3H1 CYS 162 HB2 0.30 0.01 0.12 -0.04 2.97 3.36 1yk3H1 CYS 162 HB3 0.30 0.23 0.17 -0.04 2.97 3.63 1yk3H1 ARG 163 H 0.15 0.03 0.14 -0.55 8.46 8.23 1yk3H1 ARG 163 HA -0.03 0.20 0.60 -0.75 4.34 4.36 1yk3H1 ARG 163 HB2 0.08 -0.07 0.02 -0.04 1.90 1.89 1yk3H1 ARG 163 HB3 0.02 -0.01 0.12 -0.04 1.80 1.89 1yk3H1 ARG 163 HG2 0.02 0.08 -0.01 -0.04 1.67 1.72 1yk3H1 ARG 163 HG3 0.09 0.04 0.13 -0.04 1.67 1.89 1yk3H1 ARG 163 HD2 0.07 -0.06 0.05 -0.04 3.22 3.23 1yk3H1 ARG 163 HD3 0.06 -0.04 0.03 -0.04 3.22 3.23 1yk3H1 ARG 164 H 0.22 0.12 -0.02 -0.55 8.46 8.23 1yk3H1 ARG 164 HA 0.39 0.25 0.44 -0.75 4.34 4.67 1yk3H1 ARG 164 HB2 0.14 -0.01 -0.28 -0.04 1.90 1.71 1yk3H1 ARG 164 HB3 0.11 0.14 -0.17 -0.04 1.80 1.84 1yk3H1 ARG 164 HG2 0.13 -0.14 -0.27 -0.04 1.67 1.35 1yk3H1 ARG 164 HG3 0.12 -0.05 -0.28 -0.04 1.67 1.42 1yk3H1 ARG 164 HD2 0.09 -0.01 -0.24 -0.04 3.22 3.02 1yk3H1 ARG 164 HD3 0.10 0.05 -0.19 -0.04 3.22 3.15 1yk3H1 ILE 165 H 0.18 0.65 0.24 -0.55 8.25 8.78 1yk3H1 ILE 165 HA -0.19 0.48 1.15 -0.75 4.18 4.86 1yk3H1 ILE 165 HB -0.13 -0.04 0.13 -0.04 1.89 1.82 1yk3H1 ILE 165 HG12 -0.33 0.06 -0.13 -0.04 1.49 1.05 1yk3H1 ILE 165 HG13 -0.49 -0.01 -0.25 -0.04 1.21 0.42 1yk3H1 ILE 165 HG23 -0.65 -0.00 -0.16 -0.04 0.93 0.08 1yk3H1 ILE 165 HD13 -0.63 -0.01 -0.07 -0.04 0.88 0.13 1yk3H1 MET 166 H -0.35 0.53 0.35 -0.55 8.47 8.45 1yk3H1 MET 166 HA -0.17 0.30 1.01 -0.75 4.52 4.91 1yk3H1 MET 166 HB2 -0.23 -0.11 -0.00 -0.04 2.15 1.76 1yk3H1 MET 166 HB3 -0.21 0.05 -0.04 -0.04 2.03 1.79 1yk3H1 MET 166 HG2 -0.12 0.05 -0.17 -0.04 2.63 2.35 1yk3H1 MET 166 HG3 -0.12 -0.04 -0.17 -0.04 2.56 2.19 1yk3H1 MET 166 HE3 -0.78 0.01 -0.22 -0.04 2.10 1.07 1yk3H1 PHE 167 H 0.10 0.73 0.42 -0.55 8.34 9.03 1yk3H1 PHE 167 HA 0.04 0.13 0.91 -0.75 4.62 4.95 1yk3H1 PHE 167 HB2 0.09 -0.01 0.13 -0.04 3.15 3.33 1yk3H1 PHE 167 HB3 0.05 -0.04 0.06 -0.04 3.06 3.08 1yk3H1 PHE 167 HD2 0.03 0.02 -0.04 -0.04 7.28 7.25 1yk3H1 PHE 167 HE2 -0.02 -0.01 -0.08 -0.04 7.38 7.22 1yk3H1 PHE 167 HZ -0.07 0.00 -0.11 -0.04 7.32 7.09 1yk3H1 ASP 168 H 0.21 0.14 0.05 -0.55 8.40 8.25 1yk3H1 ASP 168 HA 0.15 0.39 0.99 -0.75 4.63 5.41 1yk3H1 ASP 168 HB2 0.06 -0.02 0.04 -0.04 2.71 2.74 1yk3H1 ASP 168 HB3 0.08 0.01 -0.16 -0.04 2.70 2.59 1yk3H1 PRO 169 HA 0.02 0.01 0.51 -0.51 4.44 4.48 1yk3H1 PRO 169 HB2 0.03 0.08 0.06 -0.04 2.28 2.41 1yk3H1 PRO 169 HB3 0.04 -0.05 0.08 -0.04 2.02 2.04 1yk3H1 PRO 169 HG2 0.25 0.07 0.04 -0.04 2.03 2.35 1yk3H1 PRO 169 HG3 0.08 -0.01 -0.09 -0.04 2.03 1.97 1yk3H1 PRO 169 HD2 0.32 0.54 -0.00 -0.04 3.68 4.50 1yk3H1 PRO 169 HD3 0.23 -0.03 -0.18 -0.04 3.65 3.63 1yk3H1 ASP 170 H -0.01 0.07 0.23 -0.55 8.40 8.14 1yk3H1 ASP 170 HA 0.05 0.20 0.53 -0.75 4.63 4.65 1yk3H1 ASP 170 HB2 -0.03 0.13 0.22 -0.04 2.71 2.99 1yk3H1 ASP 170 HB3 -0.04 -0.14 0.14 -0.04 2.70 2.62 1yk3H1 HIS 171 H 0.28 0.63 0.32 -0.55 8.41 9.09 1yk3H1 HIS 171 HA 0.04 0.13 0.29 -0.75 4.63 4.33 1yk3H1 HIS 171 HB2 0.01 0.00 -0.03 -0.04 3.26 3.21 1yk3H1 HIS 171 HB3 0.01 0.06 -0.20 -0.04 3.20 3.03 1yk3H1 HIS 171 HD2 -0.00 0.01 -0.13 -0.04 6.97 6.80 1yk3H1 HIS 171 HE1 -0.01 0.00 0.05 -0.04 7.75 7.75 1yk3H1 ARG 172 H -0.42 0.05 -0.23 -0.55 8.46 7.30 1yk3H1 ARG 172 HA -0.25 0.16 0.47 -0.75 4.34 3.97 1yk3H1 ARG 172 HB2 -0.21 -0.01 -0.00 -0.04 1.90 1.64 1yk3H1 ARG 172 HB3 -0.17 0.00 0.08 -0.04 1.80 1.67 1yk3H1 ARG 172 HG2 -0.37 0.04 -0.00 -0.04 1.67 1.29 1yk3H1 ARG 172 HG3 -1.08 -0.05 0.02 -0.04 1.67 0.52 1yk3H1 ARG 172 HD2 -0.13 0.01 0.02 -0.04 3.22 3.08 1yk3H1 ARG 172 HD3 -0.11 0.01 0.01 -0.04 3.22 3.09 1yk3H1 ASN 173 H -0.08 0.33 -0.52 -0.55 8.53 7.72 1yk3H1 ASN 173 HA -0.06 0.04 0.53 -0.75 4.76 4.51 1yk3H1 ASN 173 HB2 -0.04 -0.03 0.14 -0.04 2.88 2.91 1yk3H1 ASN 173 HB3 -0.03 0.17 0.19 -0.04 2.79 3.08 1yk3H1 ASN 173 HD21 -0.01 0.03 0.06 -0.04 7.03 7.08 1yk3H1 ASN 173 HD22 -0.02 0.03 0.11 -0.04 7.74 7.82 1yk3H1 THR 174 H -0.08 0.38 0.22 -0.55 8.28 8.26 1yk3H1 THR 174 HA -0.12 0.13 0.33 -0.75 4.39 3.99 1yk3H1 THR 174 HB -0.07 -0.05 0.14 -0.04 4.32 4.30 1yk3H1 THR 174 HG23 -0.11 0.01 -0.10 -0.04 1.22 0.98 1yk3H1 ALA 175 H -0.08 0.10 -0.04 -0.55 8.40 7.84 1yk3H1 ALA 175 HA -0.13 0.11 0.38 -0.75 4.34 3.94 1yk3H1 ALA 175 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 1yk3H1 THR 176 H -0.10 0.07 -0.22 -0.55 8.28 7.49 1yk3H1 THR 176 HA -0.15 0.07 0.41 -0.75 4.39 3.96 1yk3H1 THR 176 HB -0.08 0.09 0.09 -0.04 4.32 4.38 1yk3H1 THR 176 HG23 -0.10 0.01 -0.08 -0.04 1.22 1.01 1yk3H1 ARG 177 H -0.17 0.47 -0.13 -0.55 8.46 8.07 1yk3H1 ARG 177 HA -0.49 0.04 0.37 -0.75 4.34 3.51 1yk3H1 ARG 177 HB2 -0.18 0.03 0.11 -0.04 1.90 1.82 1yk3H1 ARG 177 HB3 -0.13 -0.03 -0.02 -0.04 1.80 1.58 1yk3H1 ARG 177 HG2 0.11 -0.05 -0.03 -0.04 1.67 1.67 1yk3H1 ARG 177 HG3 -0.04 0.41 0.07 -0.04 1.67 2.06 1yk3H1 ARG 177 HD2 0.08 0.04 -0.07 -0.04 3.22 3.23 1yk3H1 ARG 177 HD3 -0.02 -0.01 -0.17 -0.04 3.22 2.98 1yk3H1 ARG 178 H -0.43 0.67 -0.16 -0.55 8.46 7.98 1yk3H1 ARG 178 HA -0.81 0.02 0.45 -0.75 4.34 3.26 1yk3H1 ARG 178 HB2 -0.91 0.11 0.12 -0.04 1.90 1.17 1yk3H1 ARG 178 HB3 -2.13 -0.04 0.04 -0.04 1.80 -0.37 1yk3H1 ARG 178 HG2 -0.42 -0.05 0.01 -0.04 1.67 1.16 1yk3H1 ARG 178 HG3 -0.34 0.09 -0.01 -0.04 1.67 1.37 1yk3H1 ARG 178 HD2 -0.26 -0.00 0.01 -0.04 3.22 2.92 1yk3H1 ARG 178 HD3 -0.13 -0.03 -0.02 -0.04 3.22 3.01 1yk3H1 LEU 179 H -0.48 0.38 -0.24 -0.55 8.37 7.48 1yk3H1 LEU 179 HA -0.03 0.04 0.44 -0.75 4.35 4.04 1yk3H1 LEU 179 HB2 -0.13 0.03 0.13 -0.04 1.64 1.63 1yk3H1 LEU 179 HB3 -0.23 0.08 0.15 -0.04 1.64 1.60 1yk3H1 LEU 179 HG -0.11 0.03 -0.14 -0.04 1.64 1.37 1yk3H1 LEU 179 HD13 0.14 -0.00 0.02 -0.04 0.93 1.05 1yk3H1 LEU 179 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.66 1yk3H1 CYS 180 H -0.44 0.58 -0.06 -0.55 8.50 8.03 1yk3H1 CYS 180 HA -0.32 0.02 0.32 -0.75 4.58 3.85 1yk3H1 CYS 180 HB2 -1.01 0.14 0.09 -0.04 2.97 2.15 1yk3H1 CYS 180 HB3 -0.53 -0.05 -0.08 -0.04 2.97 2.28 1yk3H1 GLU 181 H -0.50 0.50 -0.26 -0.55 8.60 7.79 1yk3H1 GLU 181 HA -0.09 0.07 0.43 -0.75 4.29 3.94 1yk3H1 GLU 181 HB2 -0.51 0.04 0.22 -0.04 2.09 1.79 1yk3H1 GLU 181 HB3 -0.19 -0.04 -0.00 -0.04 1.99 1.72 1yk3H1 GLU 181 HG2 -0.06 -0.03 0.01 -0.04 2.34 2.22 1yk3H1 GLU 181 HG3 -0.17 0.01 -0.01 -0.04 2.34 2.12 1yk3H1 TRP 182 H -0.33 0.78 0.00 -0.55 7.97 7.88 1yk3H1 TRP 182 HA -0.05 -0.02 0.38 -0.75 4.62 4.18 1yk3H1 TRP 182 HB2 -0.08 0.06 0.16 -0.04 3.23 3.32 1yk3H1 TRP 182 HB3 -0.06 -0.06 0.07 -0.04 3.23 3.14 1yk3H1 TRP 182 HD1 -0.04 -0.01 -0.02 -0.04 7.22 7.11 1yk3H1 TRP 182 HE1 -0.04 -0.05 0.00 -0.04 10.20 10.07 1yk3H1 TRP 182 HE3 -0.08 0.01 -0.07 -0.04 7.59 7.42 1yk3H1 TRP 182 HZ2 -0.04 -0.04 -0.01 -0.04 7.44 7.31 1yk3H1 TRP 182 HZ3 -0.06 -0.03 -0.05 -0.04 7.13 6.95 1yk3H1 TRP 182 HH2 -0.05 -0.05 -0.02 -0.04 7.19 7.03 1yk3H1 ALA 183 H 0.02 0.45 -0.45 -0.55 8.40 7.87 1yk3H1 ALA 183 HA 0.05 0.03 0.45 -0.75 4.34 4.11 1yk3H1 ALA 183 HB3 -0.05 -0.02 0.06 -0.04 1.41 1.36 1yk3H1 GLY 184 H 0.05 0.48 -0.40 -0.55 8.43 8.01 1yk3H1 GLY 184 HA2 0.06 0.00 0.29 -0.51 4.01 3.86 1yk3H1 GLY 184 HA3 0.06 0.07 0.63 -0.51 4.01 4.25 1yk3H1 CYS 185 H 0.04 0.44 0.02 -0.55 8.50 8.45 1yk3H1 CYS 185 HA 0.14 0.12 0.53 -0.75 4.58 4.61 1yk3H1 CYS 185 HB2 0.11 -0.03 -0.15 -0.04 2.97 2.87 1yk3H1 CYS 185 HB3 0.27 -0.10 -0.18 -0.04 2.97 2.92 1yk3H1 LYS 186 H 0.15 0.53 0.35 -0.55 8.42 8.90 1yk3H1 LYS 186 HA 0.14 0.10 0.62 -0.75 4.32 4.43 1yk3H1 LYS 186 HB2 0.09 -0.06 0.15 -0.04 1.87 2.01 1yk3H1 LYS 186 HB3 0.08 0.03 -0.01 -0.04 1.79 1.85 1yk3H1 LYS 186 HG2 0.08 0.03 0.07 -0.04 1.46 1.59 1yk3H1 LYS 186 HG3 0.09 0.06 0.13 -0.04 1.46 1.70 1yk3H1 LYS 186 HD2 0.06 -0.04 0.00 -0.04 1.69 1.68 1yk3H1 LYS 186 HD3 0.06 -0.01 0.02 -0.04 1.68 1.70 1yk3H1 LYS 186 HE2 0.05 0.01 0.03 -0.04 2.99 3.05 1yk3H1 LYS 186 HE3 0.05 -0.03 0.01 -0.04 2.99 2.98 1yk3H1 PHE 187 H 0.22 0.16 0.19 -0.55 8.34 8.35 1yk3H1 PHE 187 HA -0.29 0.22 0.87 -0.75 4.62 4.66 1yk3H1 PHE 187 HB2 0.06 0.06 0.05 -0.04 3.15 3.27 1yk3H1 PHE 187 HB3 -0.02 -0.02 0.19 -0.04 3.06 3.16 1yk3H1 PHE 187 HD2 -0.76 0.10 -0.01 -0.04 7.28 6.56 1yk3H1 PHE 187 HE2 -0.24 0.00 -0.09 -0.04 7.38 7.01 1yk3H1 PHE 187 HZ -0.14 -0.03 -0.12 -0.04 7.32 6.98 1yk3H1 LEU 188 H -0.51 0.92 0.26 -0.55 8.37 8.49 1yk3H1 LEU 188 HA -0.28 0.16 0.89 -0.75 4.35 4.37 1yk3H1 LEU 188 HB2 -0.18 0.01 -0.04 -0.04 1.64 1.39 1yk3H1 LEU 188 HB3 -0.06 0.00 0.14 -0.04 1.64 1.68 1yk3H1 LEU 188 HG -0.07 0.00 -0.39 -0.04 1.64 1.14 1yk3H1 LEU 188 HD13 -0.09 -0.02 -0.18 -0.04 0.93 0.60 1yk3H1 LEU 188 HD23 -0.01 0.03 -0.14 -0.04 0.89 0.73 1yk3H1 GLY 189 H -2.48 0.02 -0.24 -0.55 8.43 5.19 1yk3H1 GLY 189 HA2 -0.90 -0.05 0.34 -0.51 4.01 2.90 1yk3H1 GLY 189 HA3 -0.52 0.17 0.48 -0.51 4.01 3.64 1yk3H1 GLU 190 H -0.25 0.09 0.22 -0.55 8.60 8.11 1yk3H1 GLU 190 HA -0.12 0.26 1.02 -0.75 4.29 4.70 1yk3H1 GLU 190 HB2 -0.09 -0.05 0.10 -0.04 2.09 2.00 1yk3H1 GLU 190 HB3 -0.08 0.01 0.05 -0.04 1.99 1.93 1yk3H1 GLU 190 HG2 0.15 0.04 -0.01 -0.04 2.34 2.48 1yk3H1 GLU 190 HG3 0.24 -0.07 -0.00 -0.04 2.34 2.46 1yk3H1 HIS 191 H -0.09 0.65 0.35 -0.55 8.41 8.78 1yk3H1 HIS 191 HA -0.02 0.13 0.82 -0.75 4.63 4.81 1yk3H1 HIS 191 HB2 -0.27 -0.11 -0.06 -0.04 3.26 2.79 1yk3H1 HIS 191 HB3 -0.05 0.05 -0.02 -0.04 3.20 3.14 1yk3H1 HIS 191 HD2 -0.10 -0.11 -0.26 -0.04 6.97 6.45 1yk3H1 HIS 191 HE1 0.01 -0.05 0.04 -0.04 7.75 7.69 1yk3H1 ASP 192 H 0.07 0.23 0.17 -0.55 8.40 8.32 1yk3H1 ASP 192 HA -0.05 0.04 0.88 -0.75 4.63 4.75 1yk3H1 ASP 192 HB2 0.04 0.02 0.19 -0.04 2.71 2.91 1yk3H1 ASP 192 HB3 -0.00 0.06 0.03 -0.04 2.70 2.75 1yk3H1 THR 193 H -0.06 0.73 0.37 -0.55 8.28 8.77 1yk3H1 THR 193 HA 0.07 0.30 0.97 -0.75 4.39 4.97 1yk3H1 THR 193 HB -0.06 -0.14 0.17 -0.04 4.32 4.25 1yk3H1 THR 193 HG23 -0.75 0.03 -0.20 -0.04 1.22 0.26 1yk3H1 THR 194 H 0.06 0.17 0.12 -0.55 8.28 8.07 1yk3H1 THR 194 HA 0.04 0.10 0.30 -0.75 4.39 4.08 1yk3H1 THR 194 HB 0.04 -0.01 -0.01 -0.04 4.32 4.29 1yk3H1 THR 194 HG23 0.03 0.02 0.09 -0.04 1.22 1.31 1yk3H1 ASN 195 H 0.01 -0.20 -0.50 -0.55 8.53 7.29 1yk3H1 ASN 195 HA 0.02 0.10 0.34 -0.75 4.76 4.46 1yk3H1 ASN 195 HB2 0.03 -0.02 0.19 -0.04 2.88 3.04 1yk3H1 ASN 195 HB3 0.03 0.25 -0.01 -0.04 2.79 3.02 1yk3H1 ASN 195 HD21 0.02 -0.02 -0.11 -0.04 7.03 6.88 1yk3H1 ASN 195 HD22 0.03 0.02 -0.02 -0.04 7.74 7.72 1yk3H1 ARG 196 H -0.01 0.09 0.07 -0.55 8.46 8.06 1yk3H1 ARG 196 HA 0.02 0.12 0.55 -0.75 4.34 4.28 1yk3H1 ARG 196 HB2 0.00 0.00 0.06 -0.04 1.90 1.92 1yk3H1 ARG 196 HB3 -0.01 0.19 -0.15 -0.04 1.80 1.79 1yk3H1 ARG 196 HG2 -0.03 -0.18 -0.14 -0.04 1.67 1.28 1yk3H1 ARG 196 HG3 -0.04 0.02 -0.32 -0.04 1.67 1.29 1yk3H1 ARG 196 HD2 -0.07 0.05 -0.12 -0.04 3.22 3.05 1yk3H1 ARG 196 HD3 -0.07 -0.02 -0.11 -0.04 3.22 2.97 1yk3H1 ARG 197 H 0.07 0.18 0.21 -0.55 8.46 8.36 1yk3H1 ARG 197 HA -0.07 0.32 1.14 -0.75 4.34 4.97 1yk3H1 ARG 197 HB2 -0.19 -0.00 0.07 -0.04 1.90 1.74 1yk3H1 ARG 197 HB3 -0.36 -0.11 0.21 -0.04 1.80 1.50 1yk3H1 ARG 197 HG2 -0.30 0.05 -0.16 -0.04 1.67 1.21 1yk3H1 ARG 197 HG3 -0.19 0.02 -0.26 -0.04 1.67 1.19 1yk3H1 ARG 197 HD2 -0.34 0.01 -0.05 -0.04 3.22 2.80 1yk3H1 ARG 197 HD3 -1.38 -0.05 -0.03 -0.04 3.22 1.71 1yk3H1 MET 198 H -0.04 0.71 0.37 -0.55 8.47 8.95 1yk3H1 MET 198 HA 0.07 0.15 0.89 -0.75 4.52 4.88 1yk3H1 MET 198 HB2 0.03 0.13 -0.14 -0.04 2.15 2.12 1yk3H1 MET 198 HB3 -0.04 -0.07 -0.10 -0.04 2.03 1.78 1yk3H1 MET 198 HG2 -0.02 -0.03 -0.02 -0.04 2.63 2.52 1yk3H1 MET 198 HG3 0.08 0.02 -0.61 -0.04 2.56 2.01 1yk3H1 MET 198 HE3 -0.41 0.00 -0.11 -0.04 2.10 1.54 1yk3H1 ALA 199 H 0.12 0.75 0.06 -0.55 8.40 8.79 1yk3H1 ALA 199 HA 0.12 0.10 0.75 -0.75 4.34 4.55 1yk3H1 ALA 199 HB3 0.26 -0.01 -0.04 -0.04 1.41 1.57 1yk3H1 LEU 200 H -0.08 0.69 0.12 -0.55 8.37 8.56 1yk3H1 LEU 200 HA 0.06 0.25 0.93 -0.75 4.35 4.84 1yk3H1 LEU 200 HB2 0.04 -0.06 -0.06 -0.04 1.64 1.52 1yk3H1 LEU 200 HB3 -0.07 0.10 -0.01 -0.04 1.64 1.62 1yk3H1 LEU 200 HG -0.20 -0.03 -0.29 -0.04 1.64 1.07 1yk3H1 LEU 200 HD13 -0.16 0.01 -0.09 -0.04 0.93 0.65 1yk3H1 LEU 200 HD23 -0.32 0.01 -0.15 -0.04 0.89 0.39 1yk3H1 TYR 201 H 0.21 0.61 0.42 -0.55 8.29 8.99 1yk3H1 TYR 201 HA 0.12 0.31 1.00 -0.75 4.56 5.23 1yk3H1 TYR 201 HB2 0.18 -0.07 0.05 -0.04 3.06 3.19 1yk3H1 TYR 201 HB3 0.14 0.02 -0.07 -0.04 2.98 3.02 1yk3H1 TYR 201 HD2 0.14 0.13 -0.29 -0.04 7.15 7.09 1yk3H1 TYR 201 HE2 -0.03 -0.00 -0.13 -0.04 6.85 6.64 1yk3H1 ALA 202 H 0.20 0.57 0.24 -0.55 8.40 8.86 1yk3H1 ALA 202 HA 0.11 0.29 1.06 -0.75 4.34 5.04 1yk3H1 ALA 202 HB3 0.04 -0.01 -0.11 -0.04 1.41 1.29 1yk3H1 LEU 203 H 0.21 0.78 0.28 -0.55 8.37 9.09 1yk3H1 LEU 203 HA 0.19 0.12 0.74 -0.75 4.35 4.64 1yk3H1 LEU 203 HB2 0.37 -0.05 0.04 -0.04 1.64 1.96 1yk3H1 LEU 203 HB3 0.33 -0.06 0.24 -0.04 1.64 2.11 1yk3H1 LEU 203 HG 0.32 0.13 -0.19 -0.04 1.64 1.86 1yk3H1 LEU 203 HD13 0.13 0.00 -0.06 -0.04 0.93 0.96 1yk3H1 LEU 203 HD23 0.17 -0.03 -0.06 -0.04 0.89 0.93 1yk3H1 GLU 204 H 0.13 0.18 0.18 -0.55 8.60 8.54 1yk3H1 GLU 204 HA 0.10 0.06 0.57 -0.75 4.29 4.26 1yk3H1 GLU 204 HB2 0.05 0.02 0.11 -0.04 2.09 2.22 1yk3H1 GLU 204 HB3 0.01 0.09 0.13 -0.04 1.99 2.17 1yk3H1 GLU 204 HG2 0.06 -0.04 0.04 -0.04 2.34 2.36 1yk3H1 GLU 204 HG3 0.08 0.01 0.12 -0.04 2.34 2.51 1yk3H1 ALA 205 H -0.15 0.58 0.31 -0.55 8.40 8.60 1yk3H1 ALA 205 HA -1.36 0.07 0.39 -0.75 4.34 2.69 1yk3H1 ALA 205 HB3 -0.68 -0.02 0.03 -0.04 1.41 0.71 1yk3H1 PRO 206 HA -0.06 0.09 0.20 -0.51 4.44 4.16 1yk3H1 PRO 206 HB2 -0.08 0.02 0.06 -0.04 2.28 2.23 1yk3H1 PRO 206 HB3 -0.03 -0.01 0.06 -0.04 2.02 2.01 1yk3H1 PRO 206 HG2 0.03 0.02 0.04 -0.04 2.03 2.08 1yk3H1 PRO 206 HG3 0.03 0.05 0.04 -0.04 2.03 2.10 1yk3H1 PRO 206 HD2 -0.49 0.13 0.11 -0.04 3.68 3.39 1yk3H1 PRO 206 HD3 -0.61 0.14 0.15 -0.04 3.65 3.29