============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 2 1.000 64.491 82.457 11.946 -99.200 -91.000 TYR 9 0.840 62.128 60.832 11.230 -99.200 -91.000 TYR 11 0.840 55.373 63.581 15.621 -99.200 -91.000 HIS 26 0.900 64.021 66.657 21.543 -99.200 -91.000 HIS 27 0.900 58.148 68.215 15.293 -99.200 -91.000 HIS 30 0.900 61.073 69.551 25.432 -99.200 -91.000 HIS 31 0.900 62.603 72.329 16.359 -99.200 -91.000 TYR 34 0.840 64.376 75.311 22.539 -99.200 -91.000 HIS 45 0.900 65.169 94.270 18.881 -99.200 -91.000 HIS 78 0.900 64.232 77.356 14.255 -99.200 -91.000 HIS 81 0.900 66.059 70.725 20.070 -99.200 -91.000 PHE 84 1.000 68.621 64.639 17.839 -99.200 -91.000 TRP 85 1.040 63.280 67.986 14.609 -99.200 -91.000 TRP6 85 1.020 63.510 66.903 16.694 -99.200 -91.000 TYR 108 0.840 88.320 60.810 15.745 -99.200 -91.000 PHE 111 1.000 81.209 54.480 12.605 -99.200 -91.000 PHE 114 1.000 83.092 59.890 14.965 -99.200 -91.000 PHE 118 1.000 79.215 62.051 18.379 -99.200 -91.000 PHE 126 1.000 77.779 67.773 36.060 -99.200 -91.000 TRP 130 1.040 71.914 69.914 21.591 -99.200 -91.000 TRP6 130 1.020 70.837 69.086 19.654 -99.200 -91.000 TRP 132 1.040 77.498 70.023 18.934 -99.200 -91.000 TRP6 132 1.020 75.454 70.601 17.897 -99.200 -91.000 TRP 165 1.040 69.606 70.314 26.025 -99.200 -91.000 TRP6 165 1.020 68.783 72.147 27.259 -99.200 -91.000 HIS 167 0.900 65.147 68.444 26.024 -99.200 -91.000 TYR 169 0.840 69.274 61.026 28.455 -99.200 -91.000 TYR 170 0.840 65.406 60.974 33.784 -99.200 -91.000 TYR 173 0.840 67.473 54.771 25.770 -99.200 -91.000 TYR 180 0.840 69.889 59.645 23.663 -99.200 -91.000 PHE 184 1.000 72.658 59.891 17.303 -99.200 -91.000 TRP 185 1.040 76.987 55.185 18.039 -99.200 -91.000 TRP6 185 1.020 77.875 57.007 16.830 -99.200 -91.000 TRP 190 1.040 76.612 56.989 9.691 -99.200 -91.000 TRP6 190 1.020 78.221 58.369 10.744 -99.200 -91.000 TYR 197 0.840 83.754 66.463 4.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jr9A1 LYS 2 HA -0.06 -0.06 0.17 -0.75 4.32 3.61 1jr9A1 LYS 2 HB2 -0.24 -0.01 -0.02 -0.04 1.87 1.56 1jr9A1 LYS 2 HB3 -0.15 -0.01 0.05 -0.04 1.79 1.64 1jr9A1 PHE 3 H -0.02 0.18 0.10 -0.55 8.34 8.05 1jr9A1 PHE 3 HA 0.01 0.06 0.75 -0.75 4.62 4.69 1jr9A1 PHE 3 HB2 -0.10 -0.01 0.19 -0.04 3.15 3.19 1jr9A1 PHE 3 HB3 -0.29 0.01 0.01 -0.04 3.06 2.75 1jr9A1 PHE 3 HD2 0.01 0.02 -0.00 -0.04 7.28 7.26 1jr9A1 PHE 3 HE2 0.04 -0.10 -0.02 -0.04 7.38 7.26 1jr9A1 PHE 3 HZ 0.03 -0.01 -0.11 -0.04 7.32 7.19 1jr9A1 GLU 4 H 0.21 0.19 0.16 -0.55 8.60 8.62 1jr9A1 GLU 4 HA 0.04 0.19 0.93 -0.75 4.29 4.70 1jr9A1 GLU 4 HB2 0.09 -0.02 -0.11 -0.04 2.09 2.00 1jr9A1 GLU 4 HB3 0.05 -0.00 -0.00 -0.04 1.99 1.99 1jr9A1 GLU 4 HG2 0.04 0.05 -0.27 -0.04 2.34 2.12 1jr9A1 GLU 4 HG3 0.07 0.05 -0.55 -0.04 2.34 1.87 1jr9A1 LEU 5 H -0.01 0.11 0.10 -0.55 8.37 8.03 1jr9A1 LEU 5 HA -0.10 0.10 0.49 -0.75 4.35 4.08 1jr9A1 LEU 5 HB2 -0.14 -0.03 0.09 -0.04 1.64 1.52 1jr9A1 LEU 5 HB3 -0.06 -0.04 0.12 -0.04 1.64 1.61 1jr9A1 LEU 5 HG -0.46 0.00 -0.02 -0.04 1.64 1.12 1jr9A1 LEU 5 HD13 -0.30 0.00 -0.00 -0.04 0.93 0.59 1jr9A1 LEU 5 HD23 -0.18 0.02 -0.33 -0.04 0.89 0.36 1jr9A1 PRO 6 HA 0.11 0.05 0.49 -0.51 4.44 4.58 1jr9A1 PRO 6 HB2 0.20 0.10 -0.01 -0.04 2.28 2.53 1jr9A1 PRO 6 HB3 0.16 0.02 0.09 -0.04 2.02 2.26 1jr9A1 PRO 6 HG2 0.55 0.00 -0.04 -0.04 2.03 2.50 1jr9A1 PRO 6 HG3 0.38 0.04 0.06 -0.04 2.03 2.47 1jr9A1 PRO 6 HD2 -0.11 0.01 0.18 -0.04 3.68 3.72 1jr9A1 PRO 6 HD3 0.14 0.24 0.28 -0.04 3.65 4.27 1jr9A1 GLU 7 H 0.08 0.10 0.12 -0.55 8.60 8.35 1jr9A1 GLU 7 HA 0.04 0.09 0.65 -0.75 4.29 4.32 1jr9A1 GLU 7 HB2 0.03 -0.00 0.04 -0.04 2.09 2.11 1jr9A1 GLU 7 HB3 0.02 -0.03 0.09 -0.04 1.99 2.02 1jr9A1 GLU 7 HG2 -0.06 0.02 -0.44 -0.04 2.34 1.82 1jr9A1 GLU 7 HG3 -0.07 0.00 -0.08 -0.04 2.34 2.15 1jr9A1 LEU 8 H -0.31 0.09 0.13 -0.55 8.37 7.73 1jr9A1 LEU 8 HA -0.47 0.16 0.47 -0.75 4.35 3.75 1jr9A1 LEU 8 HB2 -0.82 -0.08 0.18 -0.04 1.64 0.89 1jr9A1 LEU 8 HB3 -0.70 0.21 0.11 -0.04 1.64 1.22 1jr9A1 LEU 8 HG -1.04 0.04 0.01 -0.04 1.64 0.61 1jr9A1 LEU 8 HD13 -1.33 0.01 -0.04 -0.04 0.93 -0.46 1jr9A1 LEU 8 HD23 -1.29 -0.01 -0.05 -0.04 0.89 -0.50 1jr9A1 PRO 9 HA -0.11 0.04 0.38 -0.51 4.44 4.24 1jr9A1 PRO 9 HB2 -0.00 -0.03 0.15 -0.04 2.28 2.36 1jr9A1 PRO 9 HB3 -0.05 0.01 0.15 -0.04 2.02 2.09 1jr9A1 PRO 9 HG2 -0.43 0.04 0.02 -0.04 2.03 1.62 1jr9A1 PRO 9 HG3 -0.05 0.07 0.09 -0.04 2.03 2.09 1jr9A1 PRO 9 HD2 -0.54 0.08 0.20 -0.04 3.68 3.37 1jr9A1 PRO 9 HD3 -0.14 0.21 0.21 -0.04 3.65 3.89 1jr9A1 TYR 10 H -0.65 0.11 -0.95 -0.55 8.29 6.25 1jr9A1 TYR 10 HA -0.05 0.08 0.61 -0.75 4.56 4.44 1jr9A1 TYR 10 HB2 -0.06 -0.13 0.11 -0.04 3.06 2.94 1jr9A1 TYR 10 HB3 -0.04 0.10 -0.06 -0.04 2.98 2.94 1jr9A1 TYR 10 HD2 -0.11 0.21 -0.25 -0.04 7.15 6.96 1jr9A1 TYR 10 HE2 -0.14 0.11 -0.07 -0.04 6.85 6.71 1jr9A1 ALA 11 H 0.12 0.09 0.14 -0.55 8.40 8.21 1jr9A1 ALA 11 HA 0.09 0.13 0.40 -0.75 4.34 4.22 1jr9A1 ALA 11 HB3 0.07 -0.01 0.13 -0.04 1.41 1.56 1jr9A1 TYR 12 H 0.30 0.15 0.19 -0.55 8.29 8.38 1jr9A1 TYR 12 HA -0.02 0.26 0.53 -0.75 4.56 4.58 1jr9A1 TYR 12 HB2 -0.03 -0.05 0.11 -0.04 3.06 3.05 1jr9A1 TYR 12 HB3 -0.03 0.07 0.05 -0.04 2.98 3.04 1jr9A1 TYR 12 HD2 -0.07 -0.08 -0.12 -0.04 7.15 6.84 1jr9A1 TYR 12 HE2 -0.09 0.05 0.07 -0.04 6.85 6.84 1jr9A1 ASP 13 H 0.10 0.06 -0.09 -0.55 8.40 7.93 1jr9A1 ASP 13 HA 0.05 0.12 0.84 -0.75 4.63 4.89 1jr9A1 ASP 13 HB2 0.03 0.03 0.18 -0.04 2.71 2.91 1jr9A1 ASP 13 HB3 0.05 0.02 0.05 -0.04 2.70 2.77 1jr9A1 ALA 14 H 0.03 0.21 -0.62 -0.55 8.40 7.48 1jr9A1 ALA 14 HA -0.03 0.10 0.41 -0.75 4.34 4.06 1jr9A1 ALA 14 HB3 -0.05 0.05 0.09 -0.04 1.41 1.46 1jr9A1 LEU 15 H -0.04 -0.07 -1.06 -0.55 8.37 6.66 1jr9A1 LEU 15 HA -0.09 0.16 0.52 -0.75 4.35 4.18 1jr9A1 LEU 15 HB2 -0.06 0.05 -0.19 -0.04 1.64 1.40 1jr9A1 LEU 15 HB3 -0.05 -0.09 0.09 -0.04 1.64 1.55 1jr9A1 LEU 15 HG -0.45 -0.05 -0.84 -0.04 1.64 0.26 1jr9A1 LEU 15 HD13 -0.29 0.01 -0.18 -0.04 0.93 0.43 1jr9A1 LEU 15 HD23 -0.27 -0.00 -0.09 -0.04 0.89 0.49 1jr9A1 GLU 16 H -0.01 0.32 -0.00 -0.55 8.60 8.36 1jr9A1 GLU 16 HA 0.02 -0.09 0.29 -0.75 4.29 3.76 1jr9A1 GLU 16 HB2 0.00 0.25 0.24 -0.04 2.09 2.54 1jr9A1 GLU 16 HB3 0.01 0.05 -0.05 -0.04 1.99 1.95 1jr9A1 GLU 16 HG2 0.03 -0.27 0.25 -0.04 2.34 2.31 1jr9A1 GLU 16 HG3 0.02 0.01 0.17 -0.04 2.34 2.50 1jr9A1 PRO 17 HA 0.01 0.06 0.54 -0.51 4.44 4.54 1jr9A1 PRO 17 HB2 0.03 0.06 -0.04 -0.04 2.28 2.28 1jr9A1 PRO 17 HB3 0.01 -0.00 0.06 -0.04 2.02 2.05 1jr9A1 PRO 17 HG2 0.01 0.07 -0.02 -0.04 2.03 2.05 1jr9A1 PRO 17 HG3 0.00 0.03 -0.00 -0.04 2.03 2.02 1jr9A1 PRO 17 HD2 -0.01 -0.00 -0.66 -0.04 3.68 2.97 1jr9A1 PRO 17 HD3 -0.00 0.06 -0.04 -0.04 3.65 3.63 1jr9A1 THR 18 H 0.04 0.16 -0.10 -0.55 8.28 7.83 1jr9A1 THR 18 HA 0.14 0.05 0.42 -0.75 4.39 4.24 1jr9A1 THR 18 HB 0.09 -0.11 0.17 -0.04 4.32 4.42 1jr9A1 THR 18 HG23 0.15 -0.00 -0.19 -0.04 1.22 1.13 1jr9A1 ILE 19 H 0.10 0.30 0.04 -0.55 8.25 8.14 1jr9A1 ILE 19 HA 0.22 0.08 0.72 -0.75 4.18 4.44 1jr9A1 ILE 19 HB 0.12 -0.01 -0.00 -0.04 1.89 1.95 1jr9A1 ILE 19 HG12 0.36 0.07 -0.08 -0.04 1.49 1.79 1jr9A1 ILE 19 HG13 0.21 -0.08 -0.13 -0.04 1.21 1.16 1jr9A1 ILE 19 HG23 0.19 -0.00 -0.15 -0.04 0.93 0.93 1jr9A1 ILE 19 HD13 0.21 0.01 -0.05 -0.04 0.88 1.00 1jr9A1 ASP 20 H 0.08 0.13 0.06 -0.55 8.40 8.11 1jr9A1 ASP 20 HA 0.03 0.19 0.44 -0.75 4.63 4.54 1jr9A1 ASP 20 HB2 0.02 -0.07 0.05 -0.04 2.71 2.66 1jr9A1 ASP 20 HB3 -0.00 0.21 0.10 -0.04 2.70 2.96 1jr9A1 LYS 21 H 0.04 0.19 0.22 -0.55 8.42 8.33 1jr9A1 LYS 21 HA 0.09 0.48 0.43 -0.75 4.32 4.56 1jr9A1 LYS 21 HB2 0.09 -0.09 -0.36 -0.04 1.87 1.47 1jr9A1 LYS 21 HB3 0.05 -0.05 0.20 -0.04 1.79 1.95 1jr9A1 LYS 21 HG2 0.03 -0.07 0.03 -0.04 1.46 1.40 1jr9A1 LYS 21 HG3 0.04 0.04 -0.33 -0.04 1.46 1.17 1jr9A1 LYS 21 HD2 0.03 -0.04 -0.07 -0.04 1.69 1.57 1jr9A1 LYS 21 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 1jr9A1 LYS 21 HE2 0.00 0.00 -0.07 -0.04 2.99 2.89 1jr9A1 LYS 21 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1jr9A1 GLU 22 H 0.05 0.04 -0.60 -0.55 8.60 7.53 1jr9A1 GLU 22 HA 0.05 0.06 0.39 -0.75 4.29 4.04 1jr9A1 GLU 22 HB2 0.02 0.02 0.04 -0.04 2.09 2.13 1jr9A1 GLU 22 HB3 0.04 -0.03 0.03 -0.04 1.99 1.99 1jr9A1 GLU 22 HG2 0.04 -0.02 -0.20 -0.04 2.34 2.12 1jr9A1 GLU 22 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 1jr9A1 THR 23 H 0.08 0.35 0.00 -0.55 8.28 8.17 1jr9A1 THR 23 HA 0.12 0.01 0.50 -0.75 4.39 4.27 1jr9A1 THR 23 HB 0.12 0.11 0.02 -0.04 4.32 4.53 1jr9A1 THR 23 HG23 0.11 0.02 -0.11 -0.04 1.22 1.20 1jr9A1 MET 24 H 0.13 0.40 -0.31 -0.55 8.47 8.14 1jr9A1 MET 24 HA 0.14 0.03 0.28 -0.75 4.52 4.21 1jr9A1 MET 24 HB2 0.13 0.17 0.14 -0.04 2.15 2.55 1jr9A1 MET 24 HB3 -0.06 -0.03 -0.01 -0.04 2.03 1.89 1jr9A1 MET 24 HG2 0.10 -0.04 -0.33 -0.04 2.63 2.33 1jr9A1 MET 24 HG3 0.04 0.06 -0.15 -0.04 2.56 2.47 1jr9A1 MET 24 HE3 -0.09 0.02 -0.08 -0.04 2.10 1.91 1jr9A1 ASN 25 H 0.21 0.43 -0.36 -0.55 8.53 8.26 1jr9A1 ASN 25 HA 0.57 0.03 0.41 -0.75 4.76 5.02 1jr9A1 ASN 25 HB2 0.02 0.01 0.12 -0.04 2.88 2.99 1jr9A1 ASN 25 HB3 0.06 0.16 0.20 -0.04 2.79 3.16 1jr9A1 ASN 25 HD21 -0.27 0.01 0.00 -0.04 7.03 6.73 1jr9A1 ASN 25 HD22 -0.81 -0.01 0.05 -0.04 7.74 6.92 1jr9A1 ILE 26 H 0.13 0.44 -0.02 -0.55 8.25 8.26 1jr9A1 ILE 26 HA 0.04 0.05 0.40 -0.75 4.18 3.91 1jr9A1 ILE 26 HB 0.15 0.02 0.29 -0.04 1.89 2.32 1jr9A1 ILE 26 HG12 0.01 -0.02 0.04 -0.04 1.49 1.48 1jr9A1 ILE 26 HG13 0.06 0.22 0.12 -0.04 1.21 1.57 1jr9A1 ILE 26 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.78 1jr9A1 ILE 26 HD13 0.03 -0.01 -0.00 -0.04 0.88 0.85 1jr9A1 HIS 27 H 0.33 0.72 0.12 -0.55 8.41 9.04 1jr9A1 HIS 27 HA 0.46 -0.11 0.31 -0.75 4.63 4.53 1jr9A1 HIS 27 HB2 0.31 0.05 0.07 -0.04 3.26 3.65 1jr9A1 HIS 27 HB3 0.42 0.10 -0.08 -0.04 3.20 3.60 1jr9A1 HIS 27 HD2 -0.28 -0.08 0.01 -0.04 6.97 6.57 1jr9A1 HIS 27 HE1 0.30 0.00 -0.02 -0.04 7.75 7.99 1jr9A1 HIS 28 H 0.28 0.20 -1.00 -0.55 8.41 7.35 1jr9A1 HIS 28 HA 0.41 0.09 0.73 -0.75 4.63 5.11 1jr9A1 HIS 28 HB2 -0.54 0.06 0.07 -0.04 3.26 2.81 1jr9A1 HIS 28 HB3 0.04 0.06 0.21 -0.04 3.20 3.47 1jr9A1 HIS 28 HD2 -0.81 -0.02 -0.03 -0.04 6.97 6.06 1jr9A1 HIS 28 HE1 -0.00 -0.03 -0.05 -0.04 7.75 7.63 1jr9A1 THR 29 H 0.23 0.71 0.21 -0.55 8.28 8.88 1jr9A1 THR 29 HA -0.06 0.07 0.45 -0.75 4.39 4.10 1jr9A1 THR 29 HB 0.03 -0.05 0.18 -0.04 4.32 4.43 1jr9A1 THR 29 HG23 0.28 0.02 0.12 -0.04 1.22 1.59 1jr9A1 LYS 30 H -0.01 0.42 -0.42 -0.55 8.42 7.86 1jr9A1 LYS 30 HA -0.13 0.20 0.90 -0.75 4.32 4.54 1jr9A1 LYS 30 HB2 -0.25 0.13 0.11 -0.04 1.87 1.82 1jr9A1 LYS 30 HB3 -0.38 -0.04 0.01 -0.04 1.79 1.34 1jr9A1 LYS 30 HG2 -0.07 0.00 -0.12 -0.04 1.46 1.23 1jr9A1 LYS 30 HG3 -0.14 -0.06 -0.01 -0.04 1.46 1.21 1jr9A1 LYS 30 HD2 -0.13 -0.04 -0.01 -0.04 1.69 1.48 1jr9A1 LYS 30 HD3 -0.10 0.17 0.01 -0.04 1.68 1.72 1jr9A1 LYS 30 HE2 -0.06 -0.05 -0.04 -0.04 2.99 2.80 1jr9A1 LYS 30 HE3 -0.06 -0.00 -0.02 -0.04 2.99 2.87 1jr9A1 HIS 31 H -0.38 0.19 -0.03 -0.55 8.41 7.64 1jr9A1 HIS 31 HA -0.39 0.02 0.30 -0.75 4.63 3.81 1jr9A1 HIS 31 HB2 -0.28 0.13 0.20 -0.04 3.26 3.28 1jr9A1 HIS 31 HB3 -0.47 0.01 0.02 -0.04 3.20 2.72 1jr9A1 HIS 31 HD2 -0.31 0.01 -0.00 -0.04 6.97 6.62 1jr9A1 HIS 31 HE1 -0.08 0.01 -0.02 -0.04 7.75 7.62 1jr9A1 HIS 32 H -0.04 0.42 -0.01 -0.55 8.41 8.23 1jr9A1 HIS 32 HA 0.01 -0.04 0.28 -0.75 4.63 4.13 1jr9A1 HIS 32 HB2 0.05 0.14 0.25 -0.04 3.26 3.66 1jr9A1 HIS 32 HB3 0.01 0.26 0.19 -0.04 3.20 3.61 1jr9A1 HIS 32 HD2 0.22 -0.13 -0.03 -0.04 6.97 6.99 1jr9A1 HIS 32 HE1 0.20 0.04 -0.09 -0.04 7.75 7.86 1jr9A1 ASN 33 H -0.06 0.33 -0.33 -0.55 8.53 7.92 1jr9A1 ASN 33 HA -0.14 -0.03 0.31 -0.75 4.76 4.14 1jr9A1 ASN 33 HB2 -0.13 0.04 -0.00 -0.04 2.88 2.75 1jr9A1 ASN 33 HB3 -0.11 0.16 -0.09 -0.04 2.79 2.71 1jr9A1 ASN 33 HD21 -0.05 -0.05 -0.07 -0.04 7.03 6.82 1jr9A1 ASN 33 HD22 -0.08 0.03 -0.14 -0.04 7.74 7.51 1jr9A1 THR 34 H -0.17 0.77 -0.14 -0.55 8.28 8.19 1jr9A1 THR 34 HA -0.10 -0.06 0.37 -0.75 4.39 3.85 1jr9A1 THR 34 HB -0.40 0.30 0.24 -0.04 4.32 4.42 1jr9A1 THR 34 HG23 -0.14 -0.04 -0.13 -0.04 1.22 0.87 1jr9A1 TYR 35 H -0.30 0.50 -0.10 -0.55 8.29 7.84 1jr9A1 TYR 35 HA 0.01 -0.09 0.37 -0.75 4.56 4.10 1jr9A1 TYR 35 HB2 0.15 0.21 0.13 -0.04 3.06 3.51 1jr9A1 TYR 35 HB3 0.07 0.04 0.09 -0.04 2.98 3.13 1jr9A1 TYR 35 HD2 -0.01 -0.01 -0.07 -0.04 7.15 7.03 1jr9A1 TYR 35 HE2 -0.10 -0.04 -0.07 -0.04 6.85 6.60 1jr9A1 VAL 36 H 0.08 0.53 -0.10 -0.55 8.24 8.20 1jr9A1 VAL 36 HA -0.23 -0.03 0.35 -0.75 4.13 3.46 1jr9A1 VAL 36 HB -0.07 0.13 0.07 -0.04 2.12 2.21 1jr9A1 VAL 36 HG13 -0.11 -0.07 -0.24 -0.04 0.97 0.51 1jr9A1 VAL 36 HG23 -0.07 0.01 -0.13 -0.04 0.95 0.71 1jr9A1 THR 37 H -0.02 0.53 -0.34 -0.55 8.28 7.91 1jr9A1 THR 37 HA -0.01 0.02 0.49 -0.75 4.39 4.14 1jr9A1 THR 37 HB -0.03 0.19 0.30 -0.04 4.32 4.74 1jr9A1 THR 37 HG23 -0.01 -0.03 -0.12 -0.04 1.22 1.02 1jr9A1 LYS 38 H 0.02 0.62 0.16 -0.55 8.42 8.66 1jr9A1 LYS 38 HA 0.03 -0.02 0.27 -0.75 4.32 3.85 1jr9A1 LYS 38 HB2 0.10 0.06 0.06 -0.04 1.87 2.05 1jr9A1 LYS 38 HB3 0.06 -0.05 -0.02 -0.04 1.79 1.74 1jr9A1 LYS 38 HG2 0.02 0.09 0.05 -0.04 1.46 1.58 1jr9A1 LYS 38 HG3 0.07 -0.06 -0.06 -0.04 1.46 1.37 1jr9A1 LYS 38 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.67 1jr9A1 LYS 38 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1jr9A1 LYS 38 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1jr9A1 LYS 38 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 1jr9A1 LEU 39 H 0.04 0.55 -0.56 -0.55 8.37 7.85 1jr9A1 LEU 39 HA 0.04 -0.03 0.32 -0.75 4.35 3.92 1jr9A1 LEU 39 HB2 -0.02 0.08 -0.05 -0.04 1.64 1.61 1jr9A1 LEU 39 HB3 -0.04 0.08 0.13 -0.04 1.64 1.77 1jr9A1 LEU 39 HG 0.22 -0.02 -0.18 -0.04 1.64 1.62 1jr9A1 LEU 39 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.81 1jr9A1 LEU 39 HD23 -0.53 0.01 -0.07 -0.04 0.89 0.26 1jr9A1 ASN 40 H 0.06 0.54 0.08 -0.55 8.53 8.66 1jr9A1 ASN 40 HA 0.10 -0.05 0.37 -0.75 4.76 4.42 1jr9A1 ASN 40 HB2 0.03 0.12 0.20 -0.04 2.88 3.19 1jr9A1 ASN 40 HB3 0.02 -0.07 0.06 -0.04 2.79 2.76 1jr9A1 ASN 40 HD21 0.07 0.47 0.21 -0.04 7.03 7.74 1jr9A1 ASN 40 HD22 0.02 -0.02 0.12 -0.04 7.74 7.81 1jr9A1 GLY 41 H 0.03 0.56 -0.49 -0.55 8.43 7.98 1jr9A1 GLY 41 HA2 0.03 0.02 0.48 -0.51 4.01 4.03 1jr9A1 GLY 41 HA3 0.03 -0.01 0.26 -0.51 4.01 3.78 1jr9A1 ALA 42 H 0.05 0.58 -0.29 -0.55 8.40 8.19 1jr9A1 ALA 42 HA 0.06 0.13 0.88 -0.75 4.34 4.65 1jr9A1 ALA 42 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 1jr9A1 LEU 43 H 0.07 0.35 0.08 -0.55 8.37 8.32 1jr9A1 LEU 43 HA 0.09 0.03 0.41 -0.75 4.35 4.13 1jr9A1 LEU 43 HB2 0.05 0.11 -0.01 -0.04 1.64 1.74 1jr9A1 LEU 43 HB3 0.05 -0.07 0.08 -0.04 1.64 1.66 1jr9A1 LEU 43 HG 0.09 0.09 -0.01 -0.04 1.64 1.76 1jr9A1 LEU 43 HD13 0.15 0.01 -0.12 -0.04 0.93 0.92 1jr9A1 LEU 43 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.78 1jr9A1 GLU 44 H 0.08 0.05 -0.99 -0.55 8.60 7.20 1jr9A1 GLU 44 HA 0.02 0.01 0.43 -0.75 4.29 4.00 1jr9A1 GLU 44 HB2 0.03 0.11 0.07 -0.04 2.09 2.26 1jr9A1 GLU 44 HB3 0.04 0.09 -0.03 -0.04 1.99 2.05 1jr9A1 GLU 44 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 1jr9A1 GLU 44 HG3 0.00 -0.04 -0.22 -0.04 2.34 2.05 1jr9A1 GLY 45 H -0.00 0.17 0.16 -0.55 8.43 8.22 1jr9A1 GLY 45 HA2 -0.06 -0.03 0.35 -0.51 4.01 3.76 1jr9A1 GLY 45 HA3 -0.12 0.20 0.71 -0.51 4.01 4.29 1jr9A1 HIS 46 H 0.10 0.44 -0.62 -0.55 8.41 7.79 1jr9A1 HIS 46 HA -0.00 0.07 0.64 -0.75 4.63 4.59 1jr9A1 HIS 46 HB2 0.01 0.06 0.15 -0.04 3.26 3.43 1jr9A1 HIS 46 HB3 0.00 -0.08 0.10 -0.04 3.20 3.18 1jr9A1 HIS 46 HD2 0.01 0.37 -0.08 -0.04 6.97 7.22 1jr9A1 HIS 46 HE1 0.01 -0.07 -0.04 -0.04 7.75 7.59 1jr9A1 GLU 47 H -0.01 0.41 -0.03 -0.55 8.60 8.43 1jr9A1 GLU 47 HA 0.00 0.07 0.19 -0.75 4.29 3.80 1jr9A1 GLU 47 HB2 -0.01 0.08 0.15 -0.04 2.09 2.28 1jr9A1 GLU 47 HB3 0.00 -0.10 0.13 -0.04 1.99 1.98 1jr9A1 GLU 47 HG2 -0.01 0.02 -0.10 -0.04 2.34 2.21 1jr9A1 GLU 47 HG3 -0.01 0.01 0.00 -0.04 2.34 2.30 1jr9A1 ASP 48 H 0.02 0.11 -0.01 -0.55 8.40 7.98 1jr9A1 ASP 48 HA 0.01 0.05 0.25 -0.75 4.63 4.19 1jr9A1 ASP 48 HB2 0.01 0.04 0.01 -0.04 2.71 2.73 1jr9A1 ASP 48 HB3 0.01 -0.01 0.09 -0.04 2.70 2.75 1jr9A1 LEU 49 H 0.04 0.16 -0.47 -0.55 8.37 7.56 1jr9A1 LEU 49 HA 0.02 0.04 0.45 -0.75 4.35 4.10 1jr9A1 LEU 49 HB2 0.06 0.27 0.19 -0.04 1.64 2.12 1jr9A1 LEU 49 HB3 0.03 -0.02 -0.03 -0.04 1.64 1.58 1jr9A1 LEU 49 HG 0.04 -0.08 -0.03 -0.04 1.64 1.53 1jr9A1 LEU 49 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.80 1jr9A1 LEU 49 HD23 0.00 0.02 -0.16 -0.04 0.89 0.72 1jr9A1 LYS 50 H 0.02 0.48 0.08 -0.55 8.42 8.44 1jr9A1 LYS 50 HA -0.07 0.00 0.32 -0.75 4.32 3.83 1jr9A1 LYS 50 HB2 0.00 0.08 0.05 -0.04 1.87 1.96 1jr9A1 LYS 50 HB3 -0.02 0.06 0.03 -0.04 1.79 1.82 1jr9A1 LYS 50 HG2 -0.06 -0.01 0.03 -0.04 1.46 1.38 1jr9A1 LYS 50 HG3 -0.08 -0.00 0.08 -0.04 1.46 1.42 1jr9A1 LYS 50 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.62 1jr9A1 LYS 50 HD3 -0.02 -0.07 -0.04 -0.04 1.68 1.51 1jr9A1 LYS 50 HE2 -0.03 -0.06 -0.01 -0.04 2.99 2.86 1jr9A1 LYS 50 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.89 1jr9A1 ASN 51 H -0.02 0.19 -1.20 -0.55 8.53 6.95 1jr9A1 ASN 51 HA -0.05 0.15 0.84 -0.75 4.76 4.95 1jr9A1 ASN 51 HB2 -0.01 0.13 -0.02 -0.04 2.88 2.94 1jr9A1 ASN 51 HB3 -0.02 -0.09 0.12 -0.04 2.79 2.76 1jr9A1 ASN 51 HD21 -0.02 -0.05 -0.06 -0.04 7.03 6.86 1jr9A1 ASN 51 HD22 -0.02 -0.03 -0.00 -0.04 7.74 7.65 1jr9A1 LYS 52 H -0.02 0.75 0.08 -0.55 8.42 8.67 1jr9A1 LYS 52 HA 0.01 0.11 1.00 -0.75 4.32 4.68 1jr9A1 LYS 52 HB2 0.03 0.16 0.14 -0.04 1.87 2.16 1jr9A1 LYS 52 HB3 0.04 -0.13 -0.01 -0.04 1.79 1.66 1jr9A1 LYS 52 HG2 0.01 -0.07 0.00 -0.04 1.46 1.37 1jr9A1 LYS 52 HG3 0.01 0.14 -0.05 -0.04 1.46 1.52 1jr9A1 LYS 52 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 1jr9A1 LYS 52 HD3 0.02 -0.06 -0.12 -0.04 1.68 1.47 1jr9A1 LYS 52 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.86 1jr9A1 LYS 52 HE3 0.01 0.07 -0.08 -0.04 2.99 2.95 1jr9A1 SER 53 H 0.04 0.09 0.16 -0.55 8.46 8.20 1jr9A1 SER 53 HA 0.13 0.16 0.44 -0.75 4.49 4.46 1jr9A1 SER 53 HB2 0.08 0.00 0.10 -0.04 3.95 4.10 1jr9A1 SER 53 HB3 0.05 0.13 0.14 -0.04 3.93 4.21 1jr9A1 LEU 54 H 0.39 0.21 0.14 -0.55 8.37 8.56 1jr9A1 LEU 54 HA 0.27 0.13 0.29 -0.75 4.35 4.29 1jr9A1 LEU 54 HB2 -0.25 0.07 0.10 -0.04 1.64 1.52 1jr9A1 LEU 54 HB3 0.06 -0.06 0.11 -0.04 1.64 1.70 1jr9A1 LEU 54 HG -0.08 -0.03 -0.42 -0.04 1.64 1.07 1jr9A1 LEU 54 HD13 -0.21 0.08 0.04 -0.04 0.93 0.79 1jr9A1 LEU 54 HD23 -0.19 -0.00 -0.08 -0.04 0.89 0.58 1jr9A1 ASN 55 H 0.06 0.04 -0.31 -0.55 8.53 7.77 1jr9A1 ASN 55 HA -0.03 0.09 0.34 -0.75 4.76 4.41 1jr9A1 ASN 55 HB2 0.02 -0.08 0.06 -0.04 2.88 2.83 1jr9A1 ASN 55 HB3 -0.01 0.06 -0.06 -0.04 2.79 2.74 1jr9A1 ASN 55 HD21 0.00 0.06 -0.01 -0.04 7.03 7.05 1jr9A1 ASN 55 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 1jr9A1 ASP 56 H 0.03 0.03 -0.11 -0.55 8.40 7.80 1jr9A1 ASP 56 HA 0.00 0.01 0.36 -0.75 4.63 4.25 1jr9A1 ASP 56 HB2 0.03 0.00 0.14 -0.04 2.71 2.85 1jr9A1 ASP 56 HB3 0.01 0.04 0.02 -0.04 2.70 2.73 1jr9A1 LEU 57 H 0.06 0.63 -0.27 -0.55 8.37 8.25 1jr9A1 LEU 57 HA 0.03 -0.03 0.18 -0.75 4.35 3.78 1jr9A1 LEU 57 HB2 0.12 0.01 -0.15 -0.04 1.64 1.58 1jr9A1 LEU 57 HB3 0.12 0.08 -0.03 -0.04 1.64 1.77 1jr9A1 LEU 57 HG 0.05 0.06 -0.36 -0.04 1.64 1.34 1jr9A1 LEU 57 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.82 1jr9A1 LEU 57 HD23 0.21 -0.02 -0.11 -0.04 0.89 0.93 1jr9A1 ILE 58 H 0.00 0.63 -0.26 -0.55 8.25 8.06 1jr9A1 ILE 58 HA -0.04 -0.01 0.26 -0.75 4.18 3.63 1jr9A1 ILE 58 HB -0.06 0.10 0.15 -0.04 1.89 2.04 1jr9A1 ILE 58 HG12 -0.07 0.15 -0.01 -0.04 1.49 1.52 1jr9A1 ILE 58 HG13 -0.12 -0.08 -0.13 -0.04 1.21 0.85 1jr9A1 ILE 58 HG23 -0.12 -0.05 -0.24 -0.04 0.93 0.48 1jr9A1 ILE 58 HD13 -0.07 -0.08 -0.17 -0.04 0.88 0.51 1jr9A1 SER 59 H -0.03 0.70 -0.11 -0.55 8.46 8.48 1jr9A1 SER 59 HA -0.06 0.01 0.26 -0.75 4.49 3.95 1jr9A1 SER 59 HB2 -0.02 0.08 0.26 -0.04 3.95 4.22 1jr9A1 SER 59 HB3 -0.03 -0.08 0.04 -0.04 3.93 3.82 1jr9A1 ASN 60 H -0.02 0.34 0.01 -0.55 8.53 8.32 1jr9A1 ASN 60 HA -0.02 0.03 0.52 -0.75 4.76 4.53 1jr9A1 ASN 60 HB2 -0.01 0.12 0.16 -0.04 2.88 3.11 1jr9A1 ASN 60 HB3 -0.01 -0.17 0.20 -0.04 2.79 2.76 1jr9A1 ASN 60 HD21 -0.01 0.03 0.01 -0.04 7.03 7.01 1jr9A1 ASN 60 HD22 -0.01 -0.11 0.04 -0.04 7.74 7.61 1jr9A1 LEU 61 H -0.03 0.47 0.25 -0.55 8.37 8.52 1jr9A1 LEU 61 HA -0.02 0.17 0.40 -0.75 4.35 4.14 1jr9A1 LEU 61 HB2 -0.03 0.16 0.19 -0.04 1.64 1.91 1jr9A1 LEU 61 HB3 -0.03 -0.10 0.08 -0.04 1.64 1.55 1jr9A1 LEU 61 HG -0.03 -0.13 0.05 -0.04 1.64 1.50 1jr9A1 LEU 61 HD13 -0.03 0.03 -0.07 -0.04 0.93 0.83 1jr9A1 LEU 61 HD23 -0.05 0.12 0.09 -0.04 0.89 1.00 1jr9A1 ASP 62 H -0.02 -0.03 -0.68 -0.55 8.40 7.13 1jr9A1 ASP 62 HA -0.01 0.20 0.76 -0.75 4.63 4.83 1jr9A1 ASP 62 HB2 -0.01 -0.04 0.04 -0.04 2.71 2.66 1jr9A1 ASP 62 HB3 -0.01 0.01 -0.07 -0.04 2.70 2.58 1jr9A1 ALA 63 H -0.01 0.15 -0.06 -0.55 8.40 7.93 1jr9A1 ALA 63 HA -0.00 0.00 0.26 -0.75 4.34 3.84 1jr9A1 ALA 63 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1jr9A1 VAL 64 H -0.02 0.07 -1.00 -0.55 8.24 6.74 1jr9A1 VAL 64 HA -0.04 0.10 0.63 -0.75 4.13 4.07 1jr9A1 VAL 64 HB -0.07 -0.03 -0.14 -0.04 2.12 1.84 1jr9A1 VAL 64 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.79 1jr9A1 VAL 64 HG23 -0.03 -0.02 -0.11 -0.04 0.95 0.75 1jr9A1 PRO 65 HA -0.01 0.08 0.44 -0.51 4.44 4.44 1jr9A1 PRO 65 HB2 0.01 -0.11 0.00 -0.04 2.28 2.14 1jr9A1 PRO 65 HB3 0.02 0.08 0.10 -0.04 2.02 2.19 1jr9A1 PRO 65 HG2 -0.17 -0.08 -0.02 -0.04 2.03 1.72 1jr9A1 PRO 65 HG3 -0.07 0.08 0.03 -0.04 2.03 2.03 1jr9A1 PRO 65 HD2 -0.14 0.09 0.16 -0.04 3.68 3.75 1jr9A1 PRO 65 HD3 -0.03 0.21 0.18 -0.04 3.65 3.97 1jr9A1 GLU 66 H -0.00 0.17 0.19 -0.55 8.60 8.42 1jr9A1 GLU 66 HA -0.01 0.12 0.43 -0.75 4.29 4.08 1jr9A1 GLU 66 HB2 0.00 -0.05 0.14 -0.04 2.09 2.15 1jr9A1 GLU 66 HB3 0.00 0.03 0.08 -0.04 1.99 2.06 1jr9A1 GLU 66 HG2 0.00 0.02 0.08 -0.04 2.34 2.40 1jr9A1 GLU 66 HG3 -0.00 0.08 0.13 -0.04 2.34 2.50 1jr9A1 ASN 67 H 0.00 0.08 -0.17 -0.55 8.53 7.90 1jr9A1 ASN 67 HA 0.01 0.04 0.28 -0.75 4.76 4.34 1jr9A1 ASN 67 HB2 0.02 -0.05 0.08 -0.04 2.88 2.89 1jr9A1 ASN 67 HB3 0.03 0.08 -0.09 -0.04 2.79 2.77 1jr9A1 ASN 67 HD21 0.03 0.00 0.03 -0.04 7.03 7.05 1jr9A1 ASN 67 HD22 0.05 0.05 -0.03 -0.04 7.74 7.77 1jr9A1 ILE 68 H -0.04 0.42 -0.55 -0.55 8.25 7.53 1jr9A1 ILE 68 HA -0.01 0.11 0.81 -0.75 4.18 4.33 1jr9A1 ILE 68 HB -0.06 -0.04 0.09 -0.04 1.89 1.84 1jr9A1 ILE 68 HG12 -0.20 -0.04 -0.13 -0.04 1.49 1.08 1jr9A1 ILE 68 HG13 -0.15 0.02 -0.40 -0.04 1.21 0.64 1jr9A1 ILE 68 HG23 -0.01 0.01 -0.25 -0.04 0.93 0.63 1jr9A1 ILE 68 HD13 -0.60 0.01 -0.12 -0.04 0.88 0.12 1jr9A1 ARG 69 H -0.03 0.41 0.06 -0.55 8.46 8.35 1jr9A1 ARG 69 HA -0.03 0.07 0.32 -0.75 4.34 3.94 1jr9A1 ARG 69 HB2 -0.02 0.16 -0.09 -0.04 1.90 1.91 1jr9A1 ARG 69 HB3 -0.01 -0.11 0.16 -0.04 1.80 1.80 1jr9A1 ARG 69 HG2 -0.01 -0.12 -0.04 -0.04 1.67 1.45 1jr9A1 ARG 69 HG3 -0.02 -0.04 0.05 -0.04 1.67 1.62 1jr9A1 ARG 69 HD2 -0.02 0.11 0.17 -0.04 3.22 3.44 1jr9A1 ARG 69 HD3 -0.02 0.16 0.10 -0.04 3.22 3.42 1jr9A1 THR 70 H -0.00 0.21 -0.11 -0.55 8.28 7.82 1jr9A1 THR 70 HA 0.00 0.06 0.39 -0.75 4.39 4.08 1jr9A1 THR 70 HB 0.01 0.01 0.06 -0.04 4.32 4.36 1jr9A1 THR 70 HG23 0.03 -0.00 -0.13 -0.04 1.22 1.07 1jr9A1 ALA 71 H 0.01 0.16 -0.23 -0.55 8.40 7.79 1jr9A1 ALA 71 HA 0.03 -0.04 0.34 -0.75 4.34 3.92 1jr9A1 ALA 71 HB3 0.02 0.06 0.06 -0.04 1.41 1.51 1jr9A1 VAL 72 H -0.01 0.57 -0.24 -0.55 8.24 8.01 1jr9A1 VAL 72 HA 0.00 0.02 0.39 -0.75 4.13 3.79 1jr9A1 VAL 72 HB -0.02 0.16 0.04 -0.04 2.12 2.26 1jr9A1 VAL 72 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 1jr9A1 VAL 72 HG23 -0.02 0.03 -0.06 -0.04 0.95 0.85 1jr9A1 ARG 73 H -0.01 0.35 -0.46 -0.55 8.46 7.79 1jr9A1 ARG 73 HA -0.04 0.10 0.50 -0.75 4.34 4.15 1jr9A1 ARG 73 HB2 -0.02 0.14 0.16 -0.04 1.90 2.14 1jr9A1 ARG 73 HB3 -0.00 0.05 0.39 -0.04 1.80 2.20 1jr9A1 ARG 73 HG2 -0.02 -0.10 -0.16 -0.04 1.67 1.35 1jr9A1 ARG 73 HG3 -0.03 0.05 0.03 -0.04 1.67 1.67 1jr9A1 ARG 73 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 1jr9A1 ARG 73 HD3 0.01 -0.08 0.02 -0.04 3.22 3.13 1jr9A1 ASN 74 H 0.01 0.52 0.17 -0.55 8.53 8.69 1jr9A1 ASN 74 HA 0.01 -0.08 0.30 -0.75 4.76 4.24 1jr9A1 ASN 74 HB2 0.06 0.07 0.04 -0.04 2.88 3.01 1jr9A1 ASN 74 HB3 0.10 -0.04 0.01 -0.04 2.79 2.82 1jr9A1 ASN 74 HD21 0.06 -0.01 -0.02 -0.04 7.03 7.02 1jr9A1 ASN 74 HD22 0.08 0.01 -0.05 -0.04 7.74 7.74 1jr9A1 ASN 75 H -0.00 0.49 -0.48 -0.55 8.53 7.99 1jr9A1 ASN 75 HA -0.04 0.02 0.68 -0.75 4.76 4.66 1jr9A1 ASN 75 HB2 0.03 0.25 0.02 -0.04 2.88 3.14 1jr9A1 ASN 75 HB3 0.08 0.06 0.00 -0.04 2.79 2.89 1jr9A1 ASN 75 HD21 0.07 -0.10 -0.04 -0.04 7.03 6.92 1jr9A1 ASN 75 HD22 0.05 0.20 -0.04 -0.04 7.74 7.90 1jr9A1 GLY 76 H -0.04 0.28 -0.35 -0.55 8.43 7.77 1jr9A1 GLY 76 HA2 -0.08 -0.03 0.42 -0.51 4.01 3.82 1jr9A1 GLY 76 HA3 -0.06 0.37 0.41 -0.51 4.01 4.22 1jr9A1 GLY 77 H -0.12 0.75 -0.11 -0.55 8.43 8.41 1jr9A1 GLY 77 HA2 -0.20 0.01 0.43 -0.51 4.01 3.74 1jr9A1 GLY 77 HA3 -0.18 0.15 0.17 -0.51 4.01 3.64 1jr9A1 GLY 78 H -0.31 0.31 -0.22 -0.55 8.43 7.66 1jr9A1 GLY 78 HA2 -0.42 0.01 0.38 -0.51 4.01 3.47 1jr9A1 GLY 78 HA3 -0.88 0.11 0.31 -0.51 4.01 3.04 1jr9A1 HIS 79 H -0.08 0.53 -0.26 -0.55 8.41 8.06 1jr9A1 HIS 79 HA 0.19 -0.00 0.31 -0.75 4.63 4.37 1jr9A1 HIS 79 HB2 0.03 0.01 -0.07 -0.04 3.26 3.19 1jr9A1 HIS 79 HB3 -0.15 0.14 0.03 -0.04 3.20 3.18 1jr9A1 HIS 79 HD2 -0.55 0.01 -0.10 -0.04 6.97 6.28 1jr9A1 HIS 79 HE1 0.01 0.24 -0.03 -0.04 7.75 7.92 1jr9A1 ALA 80 H -0.20 0.25 -0.67 -0.55 8.40 7.24 1jr9A1 ALA 80 HA -0.32 0.05 0.50 -0.75 4.34 3.81 1jr9A1 ALA 80 HB3 -0.21 0.05 0.08 -0.04 1.41 1.29 1jr9A1 ASN 81 H -0.39 0.87 0.09 -0.55 8.53 8.55 1jr9A1 ASN 81 HA -0.36 -0.00 0.37 -0.75 4.76 4.00 1jr9A1 ASN 81 HB2 -0.99 0.01 0.18 -0.04 2.88 2.03 1jr9A1 ASN 81 HB3 -2.60 -0.10 -0.05 -0.04 2.79 0.01 1jr9A1 ASN 81 HD21 -0.36 0.39 -0.31 -0.04 7.03 6.72 1jr9A1 ASN 81 HD22 -0.92 -0.17 -0.10 -0.04 7.74 6.51 1jr9A1 HIS 82 H -0.46 0.76 0.02 -0.55 8.41 8.18 1jr9A1 HIS 82 HA -0.32 -0.03 0.39 -0.75 4.63 3.91 1jr9A1 HIS 82 HB2 -0.94 0.19 0.09 -0.04 3.26 2.55 1jr9A1 HIS 82 HB3 -1.51 -0.00 -0.03 -0.04 3.20 1.62 1jr9A1 HIS 82 HD2 -0.59 0.00 0.01 -0.04 6.97 6.34 1jr9A1 HIS 82 HE1 0.06 -0.05 -0.02 -0.04 7.75 7.70 1jr9A1 SER 83 H -0.36 0.26 -0.53 -0.55 8.46 7.28 1jr9A1 SER 83 HA 0.02 0.01 0.34 -0.75 4.49 4.11 1jr9A1 SER 83 HB2 -0.24 0.13 0.20 -0.04 3.95 4.00 1jr9A1 SER 83 HB3 -0.08 -0.07 -0.03 -0.04 3.93 3.71 1jr9A1 LEU 84 H -0.12 0.40 -0.31 -0.55 8.37 7.79 1jr9A1 LEU 84 HA 0.07 0.03 0.37 -0.75 4.35 4.06 1jr9A1 LEU 84 HB2 -0.00 0.16 0.11 -0.04 1.64 1.87 1jr9A1 LEU 84 HB3 0.13 0.02 0.01 -0.04 1.64 1.77 1jr9A1 LEU 84 HG 0.07 0.00 -0.04 -0.04 1.64 1.63 1jr9A1 LEU 84 HD13 0.16 -0.01 -0.19 -0.04 0.93 0.85 1jr9A1 LEU 84 HD23 0.16 -0.02 -0.19 -0.04 0.89 0.80 1jr9A1 PHE 85 H 0.12 0.56 -0.05 -0.55 8.34 8.42 1jr9A1 PHE 85 HA 0.15 0.01 0.34 -0.75 4.62 4.36 1jr9A1 PHE 85 HB2 0.29 0.05 0.09 -0.04 3.15 3.54 1jr9A1 PHE 85 HB3 -0.39 0.09 0.17 -0.04 3.06 2.88 1jr9A1 PHE 85 HD2 -0.01 0.06 0.02 -0.04 7.28 7.31 1jr9A1 PHE 85 HE2 -0.08 0.03 0.05 -0.04 7.38 7.34 1jr9A1 PHE 85 HZ -0.09 0.06 0.02 -0.04 7.32 7.27 1jr9A1 TRP 86 H -0.03 0.60 -0.14 -0.55 7.97 7.85 1jr9A1 TRP 86 HA -0.02 -0.06 0.26 -0.75 4.62 4.05 1jr9A1 TRP 86 HB2 0.08 0.19 0.00 -0.04 3.23 3.46 1jr9A1 TRP 86 HB3 -0.06 -0.08 -0.00 -0.04 3.23 3.05 1jr9A1 TRP 86 HD1 0.26 0.02 -0.10 -0.04 7.22 7.36 1jr9A1 TRP 86 HE1 0.88 -0.03 -0.07 -0.04 10.20 10.94 1jr9A1 TRP 86 HE3 0.03 -0.00 -0.13 -0.04 7.59 7.45 1jr9A1 TRP 86 HZ2 0.03 0.06 -0.02 -0.04 7.44 7.47 1jr9A1 TRP 86 HZ3 0.55 -0.04 -0.10 -0.04 7.13 7.50 1jr9A1 TRP 86 HH2 -0.04 -0.08 -0.21 -0.04 7.19 6.82 1jr9A1 LYS 87 H 0.22 0.41 -0.54 -0.55 8.42 7.96 1jr9A1 LYS 87 HA 0.15 0.10 0.76 -0.75 4.32 4.57 1jr9A1 LYS 87 HB2 0.11 0.09 0.07 -0.04 1.87 2.11 1jr9A1 LYS 87 HB3 0.10 -0.12 0.16 -0.04 1.79 1.89 1jr9A1 LYS 87 HG2 0.14 -0.05 -0.05 -0.04 1.46 1.47 1jr9A1 LYS 87 HG3 0.15 0.29 0.11 -0.04 1.46 1.97 1jr9A1 LYS 87 HD2 0.08 -0.07 0.04 -0.04 1.69 1.70 1jr9A1 LYS 87 HD3 0.09 -0.01 0.01 -0.04 1.68 1.73 1jr9A1 LYS 87 HE2 0.08 0.04 -0.02 -0.04 2.99 3.05 1jr9A1 LYS 87 HE3 0.08 -0.03 0.01 -0.04 2.99 3.01 1jr9A1 LEU 88 H 0.13 0.69 -0.03 -0.55 8.37 8.62 1jr9A1 LEU 88 HA 0.02 0.05 0.80 -0.75 4.35 4.47 1jr9A1 LEU 88 HB2 0.20 0.10 0.22 -0.04 1.64 2.12 1jr9A1 LEU 88 HB3 0.08 -0.12 0.27 -0.04 1.64 1.82 1jr9A1 LEU 88 HG 0.15 0.21 -0.11 -0.04 1.64 1.85 1jr9A1 LEU 88 HD13 0.23 -0.03 -0.06 -0.04 0.93 1.03 1jr9A1 LEU 88 HD23 0.04 0.01 -0.06 -0.04 0.89 0.84 1jr9A1 MET 89 H 0.09 0.46 -0.49 -0.55 8.47 7.98 1jr9A1 MET 89 HA -0.09 0.17 0.41 -0.75 4.52 4.25 1jr9A1 MET 89 HB2 0.06 0.05 -0.16 -0.04 2.15 2.05 1jr9A1 MET 89 HB3 -0.07 -0.08 -0.03 -0.04 2.03 1.81 1jr9A1 MET 89 HG2 0.06 0.22 -0.21 -0.04 2.63 2.66 1jr9A1 MET 89 HG3 -0.11 0.10 -0.56 -0.04 2.56 1.94 1jr9A1 MET 89 HE3 0.02 0.00 -0.15 -0.04 2.10 1.92 1jr9A1 SER 90 H -0.11 0.38 0.17 -0.55 8.46 8.35 1jr9A1 SER 90 HA -0.21 0.12 0.46 -0.75 4.49 4.11 1jr9A1 SER 90 HB2 0.03 0.23 -0.04 -0.04 3.95 4.14 1jr9A1 SER 90 HB3 -0.02 -0.05 -0.19 -0.04 3.93 3.63 1jr9A1 PRO 91 HA -0.11 0.10 0.57 -0.51 4.44 4.50 1jr9A1 PRO 91 HB2 -0.05 -0.02 0.03 -0.04 2.28 2.20 1jr9A1 PRO 91 HB3 -0.10 0.12 0.22 -0.04 2.02 2.22 1jr9A1 PRO 91 HG2 -0.05 -0.00 0.14 -0.04 2.03 2.08 1jr9A1 PRO 91 HG3 -0.20 0.02 0.17 -0.04 2.03 1.98 1jr9A1 PRO 91 HD2 -0.08 0.11 0.24 -0.04 3.68 3.90 1jr9A1 PRO 91 HD3 -0.58 0.17 0.14 -0.04 3.65 3.34 1jr9A1 ASN 92 H -0.03 0.06 -0.31 -0.55 8.53 7.71 1jr9A1 ASN 92 HA -0.00 0.21 0.76 -0.75 4.76 4.97 1jr9A1 ASN 92 HB2 0.01 -0.01 0.17 -0.04 2.88 3.01 1jr9A1 ASN 92 HB3 0.01 0.00 0.15 -0.04 2.79 2.91 1jr9A1 ASN 92 HD21 0.02 0.00 0.04 -0.04 7.03 7.05 1jr9A1 ASN 92 HD22 0.03 0.02 0.04 -0.04 7.74 7.79 1jr9A1 GLY 93 H -0.02 0.42 -0.42 -0.55 8.43 7.86 1jr9A1 GLY 93 HA2 0.04 0.06 0.81 -0.51 4.01 4.41 1jr9A1 GLY 93 HA3 -0.00 -0.00 0.22 -0.51 4.01 3.71 1jr9A1 GLY 94 H 0.06 0.24 0.08 -0.55 8.43 8.26 1jr9A1 GLY 94 HA2 0.15 0.15 0.22 -0.51 4.01 4.02 1jr9A1 GLY 94 HA3 0.09 0.33 0.78 -0.51 4.01 4.71 1jr9A1 GLY 95 H 0.17 0.15 0.19 -0.55 8.43 8.39 1jr9A1 GLY 95 HA2 0.08 -0.03 0.31 -0.51 4.01 3.86 1jr9A1 GLY 95 HA3 0.07 0.07 0.61 -0.51 4.01 4.24 1jr9A1 LYS 96 H -0.10 0.15 0.19 -0.55 8.42 8.10 1jr9A1 LYS 96 HA -0.53 0.16 0.80 -0.75 4.32 4.00 1jr9A1 LYS 96 HB2 -0.40 0.03 0.07 -0.04 1.87 1.54 1jr9A1 LYS 96 HB3 -0.07 -0.05 0.03 -0.04 1.79 1.66 1jr9A1 LYS 96 HG2 -0.12 -0.07 0.15 -0.04 1.46 1.38 1jr9A1 LYS 96 HG3 -0.22 0.12 -0.02 -0.04 1.46 1.31 1jr9A1 LYS 96 HD2 -0.10 -0.01 0.01 -0.04 1.69 1.55 1jr9A1 LYS 96 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 1jr9A1 LYS 96 HE2 -0.05 0.00 0.02 -0.04 2.99 2.92 1jr9A1 LYS 96 HE3 -0.08 0.01 0.01 -0.04 2.99 2.89 1jr9A1 PRO 97 HA -1.05 0.03 0.36 -0.51 4.44 3.28 1jr9A1 PRO 97 HB2 -0.78 -0.03 -0.11 -0.04 2.28 1.31 1jr9A1 PRO 97 HB3 -1.43 0.06 0.02 -0.04 2.02 0.64 1jr9A1 PRO 97 HG2 -1.43 -0.01 0.04 -0.04 2.03 0.60 1jr9A1 PRO 97 HG3 -2.60 0.08 0.03 -0.04 2.03 -0.50 1jr9A1 PRO 97 HD2 -1.86 0.03 0.20 -0.04 3.68 2.00 1jr9A1 PRO 97 HD3 -3.40 0.22 0.19 -0.04 3.65 0.62 1jr9A1 THR 98 H -0.13 0.23 0.19 -0.55 8.28 8.02 1jr9A1 THR 98 HA -0.16 0.15 0.70 -0.75 4.39 4.33 1jr9A1 THR 98 HB -0.08 0.16 -0.07 -0.04 4.32 4.30 1jr9A1 THR 98 HG23 0.05 -0.01 -0.12 -0.04 1.22 1.10 1jr9A1 GLY 99 H -0.06 0.17 0.16 -0.55 8.43 8.14 1jr9A1 GLY 99 HA2 -0.02 0.11 0.36 -0.51 4.01 3.95 1jr9A1 GLY 99 HA3 -0.01 0.13 0.55 -0.51 4.01 4.17 1jr9A1 GLU 100 H -0.01 0.24 0.18 -0.55 8.60 8.46 1jr9A1 GLU 100 HA -0.06 0.05 0.38 -0.75 4.29 3.91 1jr9A1 GLU 100 HB2 -0.01 0.08 0.04 -0.04 2.09 2.16 1jr9A1 GLU 100 HB3 0.00 0.06 0.07 -0.04 1.99 2.09 1jr9A1 GLU 100 HG2 0.02 0.02 0.08 -0.04 2.34 2.42 1jr9A1 GLU 100 HG3 0.03 -0.09 0.16 -0.04 2.34 2.40 1jr9A1 VAL 101 H -0.15 0.10 -0.33 -0.55 8.24 7.30 1jr9A1 VAL 101 HA -0.49 0.11 0.29 -0.75 4.13 3.28 1jr9A1 VAL 101 HB -0.08 0.14 0.01 -0.04 2.12 2.15 1jr9A1 VAL 101 HG13 0.01 0.01 -0.15 -0.04 0.97 0.79 1jr9A1 VAL 101 HG23 -0.12 -0.01 -0.01 -0.04 0.95 0.78 1jr9A1 ALA 102 H -0.17 0.36 -0.61 -0.55 8.40 7.43 1jr9A1 ALA 102 HA -0.33 0.03 0.24 -0.75 4.34 3.51 1jr9A1 ALA 102 HB3 -0.21 0.01 -0.21 -0.04 1.41 0.95 1jr9A1 ASP 103 H -0.12 0.26 -0.14 -0.55 8.40 7.85 1jr9A1 ASP 103 HA -0.07 0.02 0.33 -0.75 4.63 4.15 1jr9A1 ASP 103 HB2 -0.07 0.11 0.19 -0.04 2.71 2.90 1jr9A1 ASP 103 HB3 -0.05 0.02 0.02 -0.04 2.70 2.65 1jr9A1 LYS 104 H -0.12 0.69 -0.04 -0.55 8.42 8.39 1jr9A1 LYS 104 HA -0.05 -0.02 0.32 -0.75 4.32 3.82 1jr9A1 LYS 104 HB2 -0.12 -0.01 0.06 -0.04 1.87 1.76 1jr9A1 LYS 104 HB3 -0.21 0.10 0.05 -0.04 1.79 1.69 1jr9A1 LYS 104 HG2 -0.04 0.03 -0.09 -0.04 1.46 1.32 1jr9A1 LYS 104 HG3 -0.03 -0.01 -0.30 -0.04 1.46 1.09 1jr9A1 LYS 104 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 1jr9A1 LYS 104 HD3 -0.01 -0.08 0.07 -0.04 1.68 1.62 1jr9A1 LYS 104 HE2 0.15 0.11 -0.01 -0.04 2.99 3.20 1jr9A1 LYS 104 HE3 0.06 0.02 0.06 -0.04 2.99 3.09 1jr9A1 ILE 105 H -0.14 0.46 -0.52 -0.55 8.25 7.51 1jr9A1 ILE 105 HA 0.01 -0.01 0.36 -0.75 4.18 3.79 1jr9A1 ILE 105 HB -0.19 0.31 0.19 -0.04 1.89 2.16 1jr9A1 ILE 105 HG12 -0.35 -0.06 -0.00 -0.04 1.49 1.04 1jr9A1 ILE 105 HG13 -0.23 0.54 0.08 -0.04 1.21 1.56 1jr9A1 ILE 105 HG23 -0.05 -0.06 -0.18 -0.04 0.93 0.59 1jr9A1 ILE 105 HD13 -0.47 -0.06 -0.07 -0.04 0.88 0.24 1jr9A1 ASN 106 H -0.05 0.57 -0.09 -0.55 8.53 8.41 1jr9A1 ASN 106 HA 0.05 -0.07 -0.03 -0.75 4.76 3.95 1jr9A1 ASN 106 HB2 -0.03 -0.01 0.06 -0.04 2.88 2.86 1jr9A1 ASN 106 HB3 -0.01 0.16 0.10 -0.04 2.79 3.00 1jr9A1 ASN 106 HD21 -0.09 -0.12 -0.23 -0.04 7.03 6.55 1jr9A1 ASN 106 HD22 -0.05 -0.03 -0.02 -0.04 7.74 7.59 1jr9A1 ASP 107 H -0.03 0.61 -0.04 -0.55 8.40 8.40 1jr9A1 ASP 107 HA -0.02 -0.04 0.36 -0.75 4.63 4.18 1jr9A1 ASP 107 HB2 -0.03 0.14 0.12 -0.04 2.71 2.90 1jr9A1 ASP 107 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.61 1jr9A1 LYS 108 H -0.03 0.53 -0.46 -0.55 8.42 7.91 1jr9A1 TYR 109 H 0.18 0.29 0.08 -0.55 8.29 8.29 1jr9A1 TYR 109 HA 0.07 0.13 0.50 -0.75 4.56 4.50 1jr9A1 TYR 109 HB2 0.15 -0.04 0.04 -0.04 3.06 3.17 1jr9A1 TYR 109 HB3 0.10 -0.02 0.05 -0.04 2.98 3.07 1jr9A1 TYR 109 HD2 0.15 0.10 0.05 -0.04 7.15 7.42 1jr9A1 TYR 109 HE2 0.18 0.01 -0.01 -0.04 6.85 6.99 1jr9A1 GLY 110 H 0.05 0.47 -0.91 -0.55 8.43 7.50 1jr9A1 GLY 110 HA2 0.03 0.12 0.36 -0.51 4.01 4.01 1jr9A1 GLY 110 HA3 0.05 -0.00 0.57 -0.51 4.01 4.12 1jr9A1 SER 111 H 0.10 0.49 -0.10 -0.55 8.46 8.40 1jr9A1 SER 111 HA 0.05 0.23 0.87 -0.75 4.49 4.88 1jr9A1 SER 111 HB2 0.01 -0.09 0.08 -0.04 3.95 3.92 1jr9A1 SER 111 HB3 0.02 0.12 -0.09 -0.04 3.93 3.94 1jr9A1 PHE 112 H 0.12 0.22 0.10 -0.55 8.34 8.23 1jr9A1 PHE 112 HA -0.04 0.12 0.37 -0.75 4.62 4.32 1jr9A1 PHE 112 HB2 -0.23 0.08 0.12 -0.04 3.15 3.08 1jr9A1 PHE 112 HB3 -0.18 -0.04 0.16 -0.04 3.06 2.95 1jr9A1 PHE 112 HD2 -0.17 -0.02 0.05 -0.04 7.28 7.09 1jr9A1 PHE 112 HE2 -0.13 0.09 0.02 -0.04 7.38 7.32 1jr9A1 PHE 112 HZ -0.20 0.11 0.01 -0.04 7.32 7.20 1jr9A1 GLU 113 H -0.12 0.13 -0.07 -0.55 8.60 7.99 1jr9A1 GLU 113 HA -0.58 0.07 0.34 -0.75 4.29 3.37 1jr9A1 GLU 113 HB2 -0.12 -0.00 -0.02 -0.04 2.09 1.90 1jr9A1 GLU 113 HB3 -0.19 0.06 0.01 -0.04 1.99 1.83 1jr9A1 GLU 113 HG2 -0.14 0.06 0.01 -0.04 2.34 2.23 1jr9A1 GLU 113 HG3 -0.29 0.04 0.03 -0.04 2.34 2.09 1jr9A1 LYS 114 H -0.03 0.02 -0.74 -0.55 8.42 7.12 1jr9A1 PHE 115 H 0.16 0.49 0.06 -0.55 8.34 8.50 1jr9A1 PHE 115 HA -0.71 0.01 0.40 -0.75 4.62 3.57 1jr9A1 PHE 115 HB2 -0.01 0.02 0.11 -0.04 3.15 3.23 1jr9A1 PHE 115 HB3 0.04 0.09 0.26 -0.04 3.06 3.41 1jr9A1 PHE 115 HD2 -0.25 -0.00 -0.01 -0.04 7.28 6.97 1jr9A1 PHE 115 HE2 0.55 0.02 -0.09 -0.04 7.38 7.83 1jr9A1 PHE 115 HZ 0.69 0.01 -0.11 -0.04 7.32 7.87 1jr9A1 GLN 116 H -0.32 0.74 -0.03 -0.55 8.47 8.31 1jr9A1 GLN 116 HA -0.50 -0.02 0.34 -0.75 4.36 3.42 1jr9A1 GLN 116 HB2 -0.57 0.11 0.14 -0.04 2.15 1.79 1jr9A1 GLN 116 HB3 -0.72 -0.02 -0.01 -0.04 2.02 1.23 1jr9A1 GLN 116 HG2 -1.93 -0.01 0.01 -0.04 2.40 0.43 1jr9A1 GLN 116 HG3 -1.56 0.16 -0.11 -0.04 2.39 0.84 1jr9A1 GLN 116 HE21 -0.87 0.01 -0.04 -0.04 6.97 6.03 1jr9A1 GLN 116 HE22 -2.85 0.01 -0.05 -0.04 7.69 4.76 1jr9A1 GLU 117 H -0.22 0.57 -0.17 -0.55 8.60 8.23 1jr9A1 GLU 117 HA -0.05 -0.06 0.33 -0.75 4.29 3.75 1jr9A1 GLU 117 HB2 -0.10 0.04 0.17 -0.04 2.09 2.16 1jr9A1 GLU 117 HB3 -0.06 0.19 0.12 -0.04 1.99 2.20 1jr9A1 GLU 117 HG2 -0.02 -0.00 -0.06 -0.04 2.34 2.21 1jr9A1 GLU 117 HG3 -0.03 -0.06 0.07 -0.04 2.34 2.28 1jr9A1 GLU 118 H -0.18 0.48 -0.47 -0.55 8.60 7.88 1jr9A1 GLU 118 HA -0.03 0.02 0.54 -0.75 4.29 4.06 1jr9A1 GLU 118 HB2 -0.36 0.25 0.28 -0.04 2.09 2.22 1jr9A1 GLU 118 HB3 -0.11 -0.08 -0.00 -0.04 1.99 1.76 1jr9A1 GLU 118 HG2 0.01 0.09 0.01 -0.04 2.34 2.41 1jr9A1 GLU 118 HG3 0.17 -0.05 0.01 -0.04 2.34 2.43 1jr9A1 PHE 119 H -0.23 0.63 0.13 -0.55 8.34 8.33 1jr9A1 PHE 119 HA -0.10 0.01 0.38 -0.75 4.62 4.15 1jr9A1 PHE 119 HB2 -0.71 0.04 0.05 -0.04 3.15 2.48 1jr9A1 PHE 119 HB3 0.15 0.01 0.14 -0.04 3.06 3.33 1jr9A1 PHE 119 HD2 0.02 0.01 -0.27 -0.04 7.28 7.00 1jr9A1 PHE 119 HE2 0.08 -0.01 -0.24 -0.04 7.38 7.17 1jr9A1 PHE 119 HZ 0.02 -0.02 -0.38 -0.04 7.32 6.90 1jr9A1 ALA 120 H 0.26 0.75 0.04 -0.55 8.40 8.90 1jr9A1 ALA 120 HA 0.16 -0.00 0.26 -0.75 4.34 4.00 1jr9A1 ALA 120 HB3 0.14 0.02 -0.04 -0.04 1.41 1.49 1jr9A1 ALA 121 H 0.02 0.32 -0.65 -0.55 8.40 7.54 1jr9A1 ALA 121 HA -0.01 -0.01 0.36 -0.75 4.34 3.94 1jr9A1 ALA 121 HB3 -0.01 0.09 0.12 -0.04 1.41 1.58 1jr9A1 ALA 122 H -0.06 0.51 -0.08 -0.55 8.40 8.22 1jr9A1 ALA 122 HA -0.05 -0.00 0.42 -0.75 4.34 3.95 1jr9A1 ALA 122 HB3 -0.19 0.02 0.07 -0.04 1.41 1.27 1jr9A1 ALA 123 H -0.11 0.72 -0.05 -0.55 8.40 8.42 1jr9A1 ALA 123 HA -0.15 -0.02 0.28 -0.75 4.34 3.70 1jr9A1 ALA 123 HB3 -0.07 0.01 -0.03 -0.04 1.41 1.29 1jr9A1 ALA 124 H -0.05 0.26 -0.64 -0.55 8.40 7.43 1jr9A1 ALA 124 HA -0.05 0.08 0.54 -0.75 4.34 4.15 1jr9A1 ALA 124 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36 1jr9A1 GLY 125 H -0.03 0.18 -0.36 -0.55 8.43 7.67 1jr9A1 GLY 125 HA2 0.01 -0.04 0.40 -0.51 4.01 3.87 1jr9A1 GLY 125 HA3 -0.00 -0.03 0.32 -0.51 4.01 3.79 1jr9A1 ARG 126 H -0.02 0.36 -0.15 -0.55 8.46 8.10 1jr9A1 ARG 126 HA 0.03 -0.11 0.25 -0.75 4.34 3.75 1jr9A1 ARG 126 HB2 -0.02 -0.03 -0.11 -0.04 1.90 1.69 1jr9A1 ARG 126 HB3 -0.06 0.10 -0.14 -0.04 1.80 1.66 1jr9A1 ARG 126 HG2 -0.03 -0.13 -0.38 -0.04 1.67 1.08 1jr9A1 ARG 126 HG3 -0.10 0.11 -0.67 -0.04 1.67 0.96 1jr9A1 ARG 126 HD2 -0.03 0.03 -0.06 -0.04 3.22 3.12 1jr9A1 ARG 126 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 1jr9A1 PHE 127 H 0.14 0.00 0.19 -0.55 8.34 8.12 1jr9A1 PHE 127 HA -0.06 0.10 0.61 -0.75 4.62 4.53 1jr9A1 PHE 127 HB2 -0.04 0.09 0.16 -0.04 3.15 3.32 1jr9A1 PHE 127 HB3 -0.05 -0.08 0.07 -0.04 3.06 2.96 1jr9A1 PHE 127 HD2 -0.04 0.06 -0.00 -0.04 7.28 7.26 1jr9A1 PHE 127 HE2 -0.03 -0.02 0.03 -0.04 7.38 7.32 1jr9A1 PHE 127 HZ -0.02 -0.03 0.03 -0.04 7.32 7.26 1jr9A1 GLY 128 H -0.76 0.07 0.17 -0.55 8.43 7.36 1jr9A1 GLY 128 HA2 -0.41 -0.05 0.36 -0.51 4.01 3.39 1jr9A1 GLY 128 HA3 -0.29 -0.00 0.54 -0.51 4.01 3.74 1jr9A1 SER 129 H -0.45 -0.01 0.21 -0.55 8.46 7.66 1jr9A1 SER 129 HA -0.74 0.15 0.56 -0.75 4.49 3.70 1jr9A1 SER 129 HB2 -1.38 -0.06 0.11 -0.04 3.95 2.57 1jr9A1 SER 129 HB3 -3.54 -0.04 0.18 -0.04 3.93 0.49 1jr9A1 GLY 130 H -1.02 0.05 0.17 -0.55 8.43 7.08 1jr9A1 GLY 130 HA2 0.18 0.26 0.16 -0.51 4.01 4.10 1jr9A1 GLY 130 HA3 -0.03 0.20 0.75 -0.51 4.01 4.41 1jr9A1 TRP 131 H 0.43 0.86 0.29 -0.55 7.97 9.00 1jr9A1 TRP 131 HA -0.28 0.22 0.97 -0.75 4.62 4.78 1jr9A1 TRP 131 HB2 0.27 0.04 -0.00 -0.04 3.23 3.50 1jr9A1 TRP 131 HB3 -1.35 -0.02 -0.02 -0.04 3.23 1.80 1jr9A1 TRP 131 HD1 0.35 0.09 -0.39 -0.04 7.22 7.23 1jr9A1 TRP 131 HE1 -0.15 -0.06 -0.04 -0.04 10.20 9.91 1jr9A1 TRP 131 HE3 -1.31 -0.02 -0.28 -0.04 7.59 5.95 1jr9A1 TRP 131 HZ2 -1.64 -0.02 -0.06 -0.04 7.44 5.68 1jr9A1 TRP 131 HZ3 -0.56 0.07 -0.18 -0.04 7.13 6.42 1jr9A1 TRP 131 HH2 -0.81 0.01 -0.25 -0.04 7.19 6.10 1jr9A1 ALA 132 H -0.47 0.29 0.30 -0.55 8.40 7.97 1jr9A1 ALA 132 HA -0.09 0.20 1.03 -0.75 4.34 4.72 1jr9A1 ALA 132 HB3 -0.35 0.02 0.01 -0.04 1.41 1.04 1jr9A1 TRP 133 H 0.11 0.78 0.38 -0.55 7.97 8.69 1jr9A1 TRP 133 HA 0.21 0.25 0.92 -0.75 4.62 5.26 1jr9A1 TRP 133 HB2 0.07 -0.12 -0.11 -0.04 3.23 3.03 1jr9A1 TRP 133 HB3 0.12 0.03 0.16 -0.04 3.23 3.50 1jr9A1 TRP 133 HD1 0.02 0.03 -0.35 -0.04 7.22 6.88 1jr9A1 TRP 133 HE1 0.08 -0.00 -0.13 -0.04 10.20 10.11 1jr9A1 TRP 133 HE3 0.08 0.01 -0.14 -0.04 7.59 7.50 1jr9A1 TRP 133 HZ2 -0.46 0.18 -0.06 -0.04 7.44 7.06 1jr9A1 TRP 133 HZ3 -0.17 0.03 -0.09 -0.04 7.13 6.86 1jr9A1 TRP 133 HH2 -1.02 -0.01 -0.04 -0.04 7.19 6.08 1jr9A1 LEU 134 H 0.52 0.39 0.20 -0.55 8.37 8.94 1jr9A1 LEU 134 HA 0.40 0.27 1.02 -0.75 4.35 5.28 1jr9A1 LEU 134 HB2 0.79 -0.03 -0.02 -0.04 1.64 2.34 1jr9A1 LEU 134 HB3 0.49 -0.10 0.16 -0.04 1.64 2.15 1jr9A1 LEU 134 HG 0.31 0.10 0.09 -0.04 1.64 2.10 1jr9A1 LEU 134 HD13 0.40 0.06 -0.12 -0.04 0.93 1.23 1jr9A1 LEU 134 HD23 0.25 -0.02 -0.07 -0.04 0.89 1.01 1jr9A1 VAL 135 H 0.24 0.06 -0.13 -0.55 8.24 7.85 1jr9A1 VAL 135 HA 0.13 0.10 0.13 -0.75 4.13 3.74 1jr9A1 VAL 135 HB 0.04 -0.05 -0.12 -0.04 2.12 1.95 1jr9A1 VAL 135 HG13 0.07 0.01 -0.19 -0.04 0.97 0.82 1jr9A1 VAL 135 HG23 0.10 0.01 -0.28 -0.04 0.95 0.74 1jr9A1 VAL 136 H 0.07 0.08 -0.05 -0.55 8.24 7.79 1jr9A1 VAL 136 HA 0.13 0.16 0.83 -0.75 4.13 4.50 1jr9A1 VAL 136 HB 0.06 0.05 0.20 -0.04 2.12 2.39 1jr9A1 VAL 136 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 1jr9A1 VAL 136 HG23 0.25 0.00 -0.19 -0.04 0.95 0.98 1jr9A1 ASN 137 H 0.07 0.03 -0.11 -0.55 8.53 7.97 1jr9A1 ASN 137 HA 0.01 0.10 0.64 -0.75 4.76 4.76 1jr9A1 ASN 137 HB2 0.03 -0.07 -0.01 -0.04 2.88 2.79 1jr9A1 ASN 137 HB3 0.03 -0.04 0.06 -0.04 2.79 2.80 1jr9A1 ASN 137 HD21 0.00 0.03 -0.06 -0.04 7.03 6.96 1jr9A1 ASN 137 HD22 0.01 -0.04 -0.08 -0.04 7.74 7.58 1jr9A1 ASN 138 H 0.00 0.27 0.24 -0.55 8.53 8.49 1jr9A1 GLY 139 H 0.02 0.12 0.16 -0.55 8.43 8.18 1jr9A1 GLY 139 HA2 0.03 0.15 0.53 -0.51 4.01 4.21 1jr9A1 GLY 139 HA3 0.03 -0.04 0.32 -0.51 4.01 3.81 1jr9A1 GLU 140 H 0.05 0.20 -0.56 -0.55 8.60 7.75 1jr9A1 GLU 140 HA 0.07 0.16 0.71 -0.75 4.29 4.47 1jr9A1 GLU 140 HB2 0.05 -0.03 -0.10 -0.04 2.09 1.97 1jr9A1 GLU 140 HB3 0.03 -0.02 -0.03 -0.04 1.99 1.93 1jr9A1 GLU 140 HG2 0.03 -0.26 0.10 -0.04 2.34 2.16 1jr9A1 GLU 140 HG3 0.04 0.82 0.15 -0.04 2.34 3.30 1jr9A1 ILE 141 H 0.09 0.24 0.07 -0.55 8.25 8.09 1jr9A1 ILE 141 HA 0.14 -0.02 0.63 -0.75 4.18 4.17 1jr9A1 ILE 141 HB 0.21 0.32 0.03 -0.04 1.89 2.41 1jr9A1 ILE 141 HG12 0.10 -0.06 -0.02 -0.04 1.49 1.46 1jr9A1 ILE 141 HG13 0.15 -0.03 0.03 -0.04 1.21 1.31 1jr9A1 ILE 141 HG23 0.26 -0.03 -0.24 -0.04 0.93 0.89 1jr9A1 ILE 141 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.75 1jr9A1 GLU 142 H 0.15 0.06 -0.14 -0.55 8.60 8.13 1jr9A1 GLU 142 HA 0.22 0.24 0.88 -0.75 4.29 4.88 1jr9A1 GLU 142 HB2 0.13 0.02 0.03 -0.04 2.09 2.23 1jr9A1 GLU 142 HB3 0.11 0.06 -0.02 -0.04 1.99 2.10 1jr9A1 GLU 142 HG2 0.08 -0.00 -0.21 -0.04 2.34 2.16 1jr9A1 GLU 142 HG3 0.10 -0.09 -0.16 -0.04 2.34 2.16 1jr9A1 ILE 143 H 0.21 0.23 0.14 -0.55 8.25 8.28 1jr9A1 ILE 143 HA 0.21 0.28 1.10 -0.75 4.18 5.02 1jr9A1 ILE 143 HB 0.20 -0.05 0.10 -0.04 1.89 2.11 1jr9A1 ILE 143 HG12 0.33 0.12 0.05 -0.04 1.49 1.94 1jr9A1 ILE 143 HG13 0.51 -0.03 -0.25 -0.04 1.21 1.39 1jr9A1 ILE 143 HG23 -0.08 0.02 -0.17 -0.04 0.93 0.66 1jr9A1 ILE 143 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.68 1jr9A1 MET 144 H 0.14 0.40 0.24 -0.55 8.47 8.70 1jr9A1 MET 144 HA 0.07 0.21 0.76 -0.75 4.52 4.80 1jr9A1 MET 144 HB2 0.07 -0.01 0.06 -0.04 2.15 2.23 1jr9A1 MET 144 HB3 0.07 0.04 -0.23 -0.04 2.03 1.87 1jr9A1 MET 144 HG2 0.14 -0.10 -0.18 -0.04 2.63 2.45 1jr9A1 MET 144 HG3 0.17 0.00 -0.33 -0.04 2.56 2.36 1jr9A1 MET 144 HE3 -0.05 0.01 -0.17 -0.04 2.10 1.85 1jr9A1 SER 145 H 0.11 0.26 0.10 -0.55 8.46 8.38 1jr9A1 SER 145 HA 0.34 0.11 0.90 -0.75 4.49 5.08 1jr9A1 SER 145 HB2 0.05 0.16 -0.02 -0.04 3.95 4.09 1jr9A1 SER 145 HB3 0.01 -0.04 -0.21 -0.04 3.93 3.65 1jr9A1 THR 146 H 0.71 0.26 0.10 -0.55 8.28 8.80 1jr9A1 THR 146 HA 0.10 0.13 0.72 -0.75 4.39 4.58 1jr9A1 THR 146 HB 0.03 -0.03 -0.23 -0.04 4.32 4.04 1jr9A1 THR 146 HG23 -0.26 -0.05 -0.23 -0.04 1.22 0.64 1jr9A1 PRO 147 HA 0.02 0.24 0.57 -0.51 4.44 4.76 1jr9A1 PRO 147 HB2 -0.01 -0.04 0.05 -0.04 2.28 2.24 1jr9A1 PRO 147 HB3 0.01 0.09 0.11 -0.04 2.02 2.19 1jr9A1 PRO 147 HG2 0.03 -0.08 -0.02 -0.04 2.03 1.92 1jr9A1 PRO 147 HG3 0.02 0.05 0.05 -0.04 2.03 2.10 1jr9A1 PRO 147 HD2 0.04 0.03 0.17 -0.04 3.68 3.87 1jr9A1 PRO 147 HD3 0.04 0.22 0.20 -0.04 3.65 4.07 1jr9A1 ILE 148 H -0.16 0.38 -0.22 -0.55 8.25 7.70 1jr9A1 ILE 148 HA -0.39 -0.07 0.18 -0.75 4.18 3.14 1jr9A1 ILE 148 HB 0.11 0.02 -0.04 -0.04 1.89 1.95 1jr9A1 ILE 148 HG12 -0.04 0.02 -0.11 -0.04 1.49 1.31 1jr9A1 ILE 148 HG13 0.02 0.03 -0.02 -0.04 1.21 1.19 1jr9A1 ILE 148 HG23 0.34 0.01 0.07 -0.04 0.93 1.31 1jr9A1 ILE 148 HD13 -0.25 0.00 0.05 -0.04 0.88 0.65 1jr9A1 GLN 149 H 0.28 0.03 0.16 -0.55 8.47 8.40 1jr9A1 GLN 149 HA 0.24 0.23 0.87 -0.75 4.36 4.95 1jr9A1 GLN 149 HB2 0.08 -0.05 0.10 -0.04 2.15 2.24 1jr9A1 GLN 149 HB3 -0.13 -0.09 0.04 -0.04 2.02 1.79 1jr9A1 GLN 149 HG2 0.52 -0.12 -0.10 -0.04 2.40 2.66 1jr9A1 GLN 149 HG3 -0.25 0.15 0.09 -0.04 2.39 2.34 1jr9A1 GLN 149 HE21 -0.30 -0.02 -0.03 -0.04 6.97 6.58 1jr9A1 GLN 149 HE22 -1.47 -0.06 -0.08 -0.04 7.69 6.03 1jr9A1 ASP 150 H 0.07 0.15 -0.02 -0.55 8.40 8.05 1jr9A1 ASP 150 HA -0.07 -0.02 0.29 -0.75 4.63 4.08 1jr9A1 ASP 150 HB2 0.02 0.12 -0.04 -0.04 2.71 2.76 1jr9A1 ASP 150 HB3 -0.06 0.01 -0.08 -0.04 2.70 2.52 1jr9A1 ASN 151 H -0.19 0.16 0.17 -0.55 8.53 8.13 1jr9A1 ASN 151 HA -0.62 0.25 0.84 -0.75 4.76 4.47 1jr9A1 ASN 151 HB2 -0.35 0.15 0.02 -0.04 2.88 2.65 1jr9A1 ASN 151 HB3 -0.27 -0.01 0.10 -0.04 2.79 2.56 1jr9A1 ASN 151 HD21 -0.39 0.01 -0.06 -0.04 7.03 6.55 1jr9A1 ASN 151 HD22 -0.43 0.05 -0.05 -0.04 7.74 7.27 1jr9A1 PRO 152 HA -0.31 0.07 0.32 -0.51 4.44 4.01 1jr9A1 PRO 152 HB2 -0.32 0.11 -0.10 -0.04 2.28 1.93 1jr9A1 PRO 152 HB3 -0.52 -0.01 -0.04 -0.04 2.02 1.41 1jr9A1 PRO 152 HG2 -0.69 0.10 -0.00 -0.04 2.03 1.39 1jr9A1 PRO 152 HG3 -1.21 0.00 -0.06 -0.04 2.03 0.72 1jr9A1 PRO 152 HD2 -1.74 0.14 0.16 -0.04 3.68 2.20 1jr9A1 PRO 152 HD3 -1.94 0.15 0.03 -0.04 3.65 1.85 1jr9A1 LEU 153 H -0.34 0.08 -0.48 -0.55 8.37 7.09 1jr9A1 LEU 153 HA -0.14 0.15 0.33 -0.75 4.35 3.94 1jr9A1 LEU 153 HB2 -0.20 -0.02 0.03 -0.04 1.64 1.40 1jr9A1 LEU 153 HB3 -0.14 0.06 -0.14 -0.04 1.64 1.38 1jr9A1 LEU 153 HG -0.09 -0.01 -0.03 -0.04 1.64 1.46 1jr9A1 LEU 153 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 1jr9A1 LEU 153 HD23 -0.09 0.03 -0.10 -0.04 0.89 0.68 1jr9A1 MET 154 H -0.19 0.52 -0.38 -0.55 8.47 7.88 1jr9A1 MET 154 HA -0.09 0.24 0.57 -0.75 4.52 4.49 1jr9A1 MET 154 HB2 -0.12 0.02 0.08 -0.04 2.15 2.09 1jr9A1 MET 154 HB3 -0.08 -0.01 0.20 -0.04 2.03 2.10 1jr9A1 MET 154 HG2 -0.10 0.35 -0.01 -0.04 2.63 2.83 1jr9A1 MET 154 HG3 -0.16 -0.12 0.01 -0.04 2.56 2.25 1jr9A1 MET 154 HE3 -0.08 0.02 0.04 -0.04 2.10 2.04 1jr9A1 GLU 155 H -0.11 0.30 -0.48 -0.55 8.60 7.76 1jr9A1 GLU 155 HA -0.05 0.19 0.78 -0.75 4.29 4.45 1jr9A1 GLU 155 HB2 -0.09 0.05 0.01 -0.04 2.09 2.01 1jr9A1 GLU 155 HB3 -0.05 -0.03 0.11 -0.04 1.99 1.98 1jr9A1 GLU 155 HG2 -0.05 0.04 -0.01 -0.04 2.34 2.27 1jr9A1 GLU 155 HG3 -0.08 -0.02 -0.38 -0.04 2.34 1.83 1jr9A1 GLY 156 H -0.08 0.26 -0.17 -0.55 8.43 7.90 1jr9A1 GLY 156 HA2 -0.05 0.05 0.27 -0.51 4.01 3.77 1jr9A1 GLY 156 HA3 -0.04 0.11 0.55 -0.51 4.01 4.12 1jr9A1 LYS 157 H -0.09 0.33 -0.10 -0.55 8.42 8.00 1jr9A1 LYS 157 HA -0.03 0.18 0.81 -0.75 4.32 4.53 1jr9A1 LYS 157 HB2 -0.10 0.02 -0.05 -0.04 1.87 1.70 1jr9A1 LYS 157 HB3 -0.03 -0.12 -0.17 -0.04 1.79 1.43 1jr9A1 LYS 157 HG2 -0.01 0.01 -0.21 -0.04 1.46 1.21 1jr9A1 LYS 157 HG3 -0.04 0.09 -0.45 -0.04 1.46 1.03 1jr9A1 LYS 157 HD2 -0.05 -0.02 -0.12 -0.04 1.69 1.46 1jr9A1 LYS 157 HD3 -0.00 -0.08 -0.15 -0.04 1.68 1.41 1jr9A1 LYS 157 HE2 -0.00 -0.01 -0.10 -0.04 2.99 2.83 1jr9A1 LYS 157 HE3 -0.02 0.12 -0.10 -0.04 2.99 2.95 1jr9A1 LYS 158 H -0.02 0.28 0.04 -0.55 8.42 8.16 1jr9A1 LYS 158 HA -0.06 0.10 0.56 -0.75 4.32 4.16 1jr9A1 LYS 158 HB2 -0.00 0.05 0.15 -0.04 1.87 2.02 1jr9A1 LYS 158 HB3 -0.02 0.07 0.05 -0.04 1.79 1.85 1jr9A1 LYS 158 HG2 -0.04 -0.10 -0.12 -0.04 1.46 1.16 1jr9A1 LYS 158 HG3 -0.03 0.10 0.09 -0.04 1.46 1.59 1jr9A1 LYS 158 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 1jr9A1 LYS 158 HD3 -0.03 0.09 0.06 -0.04 1.68 1.76 1jr9A1 LYS 158 HE2 -0.03 0.04 0.00 -0.04 2.99 2.97 1jr9A1 LYS 158 HE3 -0.04 -0.07 -0.05 -0.04 2.99 2.80 1jr9A1 PRO 159 HA 0.13 0.01 0.36 -0.51 4.44 4.44 1jr9A1 PRO 159 HB2 0.24 0.01 -0.10 -0.04 2.28 2.39 1jr9A1 PRO 159 HB3 -0.17 -0.03 -0.01 -0.04 2.02 1.76 1jr9A1 PRO 159 HG2 0.00 0.09 -0.02 -0.04 2.03 2.06 1jr9A1 PRO 159 HG3 -0.18 -0.01 -0.00 -0.04 2.03 1.80 1jr9A1 PRO 159 HD2 -0.07 0.10 0.20 -0.04 3.68 3.86 1jr9A1 PRO 159 HD3 -0.18 0.19 0.18 -0.04 3.65 3.80 1jr9A1 ILE 160 H 0.28 -0.19 0.16 -0.55 8.25 7.94 1jr9A1 ILE 160 HA 0.16 0.15 0.61 -0.75 4.18 4.35 1jr9A1 ILE 160 HB 0.20 -0.00 0.02 -0.04 1.89 2.07 1jr9A1 ILE 160 HG12 0.26 0.33 0.07 -0.04 1.49 2.10 1jr9A1 ILE 160 HG13 0.26 -0.12 -0.24 -0.04 1.21 1.07 1jr9A1 ILE 160 HG23 0.18 0.05 -0.37 -0.04 0.93 0.74 1jr9A1 ILE 160 HD13 0.28 -0.03 -0.08 -0.04 0.88 1.02 1jr9A1 LEU 161 H 0.36 -0.11 0.20 -0.55 8.37 8.27 1jr9A1 LEU 161 HA 0.22 0.16 0.52 -0.75 4.35 4.49 1jr9A1 LEU 161 HB2 0.18 0.12 -0.12 -0.04 1.64 1.77 1jr9A1 LEU 161 HB3 0.44 -0.08 -0.00 -0.04 1.64 1.96 1jr9A1 LEU 161 HG 0.23 0.04 -0.06 -0.04 1.64 1.81 1jr9A1 LEU 161 HD13 -0.23 0.01 0.03 -0.04 0.93 0.70 1jr9A1 LEU 161 HD23 0.16 -0.01 -0.15 -0.04 0.89 0.84 1jr9A1 GLY 162 H 0.25 0.38 0.19 -0.55 8.43 8.71 1jr9A1 GLY 162 HA2 -0.09 0.37 0.88 -0.51 4.01 4.67 1jr9A1 GLY 162 HA3 -0.35 -0.03 0.31 -0.51 4.01 3.43 1jr9A1 LEU 163 H -0.50 0.41 0.27 -0.55 8.37 8.00 1jr9A1 LEU 163 HA -0.66 0.16 0.98 -0.75 4.35 4.08 1jr9A1 LEU 163 HB2 -0.51 0.01 -0.15 -0.04 1.64 0.94 1jr9A1 LEU 163 HB3 -0.29 -0.07 0.08 -0.04 1.64 1.32 1jr9A1 LEU 163 HG -0.54 0.22 -0.31 -0.04 1.64 0.97 1jr9A1 LEU 163 HD13 -1.70 -0.02 0.01 -0.04 0.93 -0.81 1jr9A1 LEU 163 HD23 -0.52 -0.02 -0.08 -0.04 0.89 0.23 1jr9A1 ASP 164 H -2.01 0.15 0.11 -0.55 8.40 6.10 1jr9A1 ASP 164 HA -3.04 0.03 0.46 -0.75 4.63 1.33 1jr9A1 ASP 164 HB2 -2.26 0.03 0.13 -0.04 2.71 0.57 1jr9A1 ASP 164 HB3 -0.88 0.04 0.07 -0.04 2.70 1.89 1jr9A1 VAL 165 H -0.63 0.29 0.41 -0.55 8.24 7.76 1jr9A1 VAL 165 HA -0.09 0.16 0.80 -0.75 4.13 4.24 1jr9A1 VAL 165 HB -0.25 0.10 0.05 -0.04 2.12 1.97 1jr9A1 VAL 165 HG13 -0.12 -0.02 -0.09 -0.04 0.97 0.70 1jr9A1 VAL 165 HG23 -0.18 0.01 -0.08 -0.04 0.95 0.66 1jr9A1 TRP 166 H -0.06 -0.02 0.13 -0.55 7.97 7.47 1jr9A1 TRP 166 HA -0.28 0.10 0.50 -0.75 4.62 4.18 1jr9A1 TRP 166 HB2 -1.15 -0.01 0.10 -0.04 3.23 2.13 1jr9A1 TRP 166 HB3 -0.69 -0.09 0.09 -0.04 3.23 2.50 1jr9A1 TRP 166 HD1 -0.45 -0.01 0.16 -0.04 7.22 6.88 1jr9A1 TRP 166 HE1 0.47 0.44 -0.08 -0.04 10.20 10.99 1jr9A1 TRP 166 HE3 0.06 -0.04 0.04 -0.04 7.59 7.60 1jr9A1 TRP 166 HZ2 0.14 -0.07 -0.40 -0.04 7.44 7.07 1jr9A1 TRP 166 HZ3 0.13 0.03 0.01 -0.04 7.13 7.26 1jr9A1 TRP 166 HH2 0.14 0.02 -0.01 -0.04 7.19 7.29 1jr9A1 GLU 167 H -0.20 0.18 0.17 -0.55 8.60 8.20 1jr9A1 GLU 167 HA -1.07 0.21 0.35 -0.75 4.29 3.02 1jr9A1 GLU 167 HB2 -0.27 -0.04 0.06 -0.04 2.09 1.80 1jr9A1 GLU 167 HB3 -0.41 -0.01 0.11 -0.04 1.99 1.64 1jr9A1 GLU 167 HG2 -0.08 0.11 0.05 -0.04 2.34 2.38 1jr9A1 GLU 167 HG3 -0.19 0.04 0.09 -0.04 2.34 2.23 1jr9A1 HIS 168 H -0.28 0.05 -0.60 -0.55 8.41 7.03 1jr9A1 HIS 168 HA -0.12 0.11 0.54 -0.75 4.63 4.40 1jr9A1 HIS 168 HB2 -0.10 0.02 0.09 -0.04 3.26 3.23 1jr9A1 HIS 168 HB3 -0.06 0.00 0.02 -0.04 3.20 3.12 1jr9A1 HIS 168 HD2 -0.48 0.04 -0.63 -0.04 6.97 5.86 1jr9A1 HIS 168 HE1 -0.98 0.04 -0.02 -0.04 7.75 6.74 1jr9A1 ALA 169 H -0.46 0.61 -0.39 -0.55 8.40 7.61 1jr9A1 ALA 169 HA -0.32 0.12 0.62 -0.75 4.34 4.01 1jr9A1 ALA 169 HB3 -0.36 0.04 -0.04 -0.04 1.41 1.01 1jr9A1 TYR 170 H -0.45 0.02 -0.36 -0.55 8.29 6.94 1jr9A1 TYR 170 HA -0.12 0.06 0.52 -0.75 4.56 4.27 1jr9A1 TYR 170 HB2 -0.30 -0.06 0.03 -0.04 3.06 2.69 1jr9A1 TYR 170 HB3 -1.60 0.20 -0.34 -0.04 2.98 1.20 1jr9A1 TYR 170 HD2 -0.36 -0.05 -0.47 -0.04 7.15 6.22 1jr9A1 TYR 170 HE2 -0.03 0.31 -0.18 -0.04 6.85 6.91 1jr9A1 TYR 171 H -0.34 0.48 0.19 -0.55 8.29 8.06 1jr9A1 TYR 171 HA 0.00 0.15 0.35 -0.75 4.56 4.31 1jr9A1 TYR 171 HB2 -0.31 0.43 0.26 -0.04 3.06 3.40 1jr9A1 TYR 171 HB3 -0.10 -0.05 -0.00 -0.04 2.98 2.79 1jr9A1 TYR 171 HD2 -0.08 0.08 -0.04 -0.04 7.15 7.07 1jr9A1 TYR 171 HE2 0.02 0.03 -0.15 -0.04 6.85 6.70 1jr9A1 LEU 172 H 0.04 0.03 -0.46 -0.55 8.37 7.44 1jr9A1 LEU 172 HA 0.01 0.12 0.49 -0.75 4.35 4.21 1jr9A1 LEU 172 HB2 0.04 -0.06 0.06 -0.04 1.64 1.63 1jr9A1 LEU 172 HB3 0.01 0.03 -0.05 -0.04 1.64 1.59 1jr9A1 LEU 172 HG 0.07 -0.00 -0.02 -0.04 1.64 1.64 1jr9A1 LEU 172 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 1jr9A1 LEU 172 HD23 0.04 0.02 -0.01 -0.04 0.89 0.90 1jr9A1 LYS 173 H 0.01 0.08 -0.02 -0.55 8.42 7.93 1jr9A1 LYS 173 HA -0.16 0.15 0.69 -0.75 4.32 4.26 1jr9A1 LYS 173 HB2 -0.12 -0.16 0.12 -0.04 1.87 1.68 1jr9A1 LYS 173 HB3 -0.21 0.03 0.16 -0.04 1.79 1.73 1jr9A1 LYS 173 HG2 -1.15 0.01 -0.17 -0.04 1.46 0.12 1jr9A1 LYS 173 HG3 -0.33 -0.03 0.10 -0.04 1.46 1.15 1jr9A1 LYS 173 HD2 -0.11 -0.24 0.03 -0.04 1.69 1.34 1jr9A1 LYS 173 HD3 -0.26 0.15 0.16 -0.04 1.68 1.69 1jr9A1 LYS 173 HE2 -0.03 0.46 0.18 -0.04 2.99 3.56 1jr9A1 LYS 173 HE3 -0.28 -0.13 0.07 -0.04 2.99 2.60 1jr9A1 TYR 174 H 0.17 0.61 0.08 -0.55 8.29 8.60 1jr9A1 TYR 174 HA -0.02 0.25 0.99 -0.75 4.56 5.02 1jr9A1 TYR 174 HB2 0.09 0.04 -0.15 -0.04 3.06 2.99 1jr9A1 TYR 174 HB3 -0.00 0.01 0.03 -0.04 2.98 2.98 1jr9A1 TYR 174 HD2 0.05 -0.01 0.01 -0.04 7.15 7.16 1jr9A1 TYR 174 HE2 0.12 0.00 -0.04 -0.04 6.85 6.89 1jr9A1 GLN 175 H -0.15 0.21 -0.22 -0.55 8.47 7.76 1jr9A1 GLN 175 HA -1.50 0.12 0.41 -0.75 4.36 2.63 1jr9A1 GLN 175 HB2 -0.17 0.10 -0.15 -0.04 2.15 1.89 1jr9A1 GLN 175 HB3 -0.37 -0.12 0.23 -0.04 2.02 1.72 1jr9A1 GLN 175 HG2 -0.19 -0.05 0.00 -0.04 2.40 2.12 1jr9A1 GLN 175 HG3 -0.49 0.10 0.07 -0.04 2.39 2.04 1jr9A1 GLN 175 HE21 -0.08 0.05 -0.07 -0.04 6.97 6.83 1jr9A1 GLN 175 HE22 -0.08 -0.07 -0.05 -0.04 7.69 7.45 1jr9A1 ASN 176 H -0.07 0.11 0.22 -0.55 8.53 8.24 1jr9A1 ASN 176 HA 0.30 0.14 0.57 -0.75 4.76 5.01 1jr9A1 ASN 176 HB2 0.12 0.01 0.16 -0.04 2.88 3.13 1jr9A1 ASN 176 HB3 0.16 -0.03 0.12 -0.04 2.79 3.01 1jr9A1 ASN 176 HD21 0.03 0.01 0.02 -0.04 7.03 7.05 1jr9A1 ASN 176 HD22 0.06 -0.01 0.05 -0.04 7.74 7.80 1jr9A1 LYS 177 H 0.06 0.51 -0.09 -0.55 8.42 8.35 1jr9A1 LYS 177 HA 0.01 0.09 0.59 -0.75 4.32 4.26 1jr9A1 LYS 177 HB2 0.10 0.13 0.23 -0.04 1.87 2.28 1jr9A1 LYS 177 HB3 0.03 -0.12 0.15 -0.04 1.79 1.81 1jr9A1 LYS 177 HG2 0.03 0.00 0.02 -0.04 1.46 1.47 1jr9A1 LYS 177 HG3 0.03 -0.05 0.07 -0.04 1.46 1.47 1jr9A1 LYS 177 HD2 0.04 -0.03 0.04 -0.04 1.69 1.71 1jr9A1 LYS 177 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 1jr9A1 LYS 177 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 1jr9A1 LYS 177 HE3 0.03 0.06 0.04 -0.04 2.99 3.08 1jr9A1 ARG 178 H -0.06 0.53 0.12 -0.55 8.46 8.50 1jr9A1 ARG 178 HA -0.61 0.02 0.27 -0.75 4.34 3.27 1jr9A1 ARG 178 HB2 -0.15 0.06 0.07 -0.04 1.90 1.85 1jr9A1 ARG 178 HB3 -0.13 0.05 0.06 -0.04 1.80 1.74 1jr9A1 ARG 178 HG2 -0.26 -0.12 -0.12 -0.04 1.67 1.13 1jr9A1 ARG 178 HG3 -0.70 -0.03 -0.05 -0.04 1.67 0.85 1jr9A1 ARG 178 HD2 -0.09 -0.00 -0.05 -0.04 3.22 3.04 1jr9A1 ARG 178 HD3 -0.09 0.09 -0.04 -0.04 3.22 3.13 1jr9A1 PRO 179 HA -0.10 0.10 0.38 -0.51 4.44 4.31 1jr9A1 PRO 179 HB2 -0.03 -0.02 0.01 -0.04 2.28 2.20 1jr9A1 PRO 179 HB3 -0.03 0.05 0.03 -0.04 2.02 2.03 1jr9A1 PRO 179 HG2 -0.02 0.05 0.05 -0.04 2.03 2.06 1jr9A1 PRO 179 HG3 -0.04 0.12 0.04 -0.04 2.03 2.10 1jr9A1 PRO 179 HD2 -0.04 0.02 0.04 -0.04 3.68 3.65 1jr9A1 PRO 179 HD3 -0.06 0.17 0.16 -0.04 3.65 3.88 1jr9A1 ASP 180 H -0.07 0.17 -0.39 -0.55 8.40 7.56 1jr9A1 ASP 180 HA -0.04 0.01 0.35 -0.75 4.63 4.19 1jr9A1 ASP 180 HB2 0.05 0.21 0.12 -0.04 2.71 3.04 1jr9A1 ASP 180 HB3 0.14 0.00 0.01 -0.04 2.70 2.81 1jr9A1 TYR 181 H -0.40 0.38 -0.12 -0.55 8.29 7.60 1jr9A1 TYR 181 HA -1.42 0.00 0.35 -0.75 4.56 2.74 1jr9A1 TYR 181 HB2 -0.98 -0.07 0.03 -0.04 3.06 2.00 1jr9A1 TYR 181 HB3 -0.78 0.14 0.12 -0.04 2.98 2.41 1jr9A1 TYR 181 HD2 -0.44 0.00 -0.06 -0.04 7.15 6.61 1jr9A1 TYR 181 HE2 -0.12 0.09 -0.04 -0.04 6.85 6.74 1jr9A1 ILE 182 H -0.35 0.63 -0.24 -0.55 8.25 7.74 1jr9A1 ILE 182 HA -0.69 0.00 0.35 -0.75 4.18 3.09 1jr9A1 ILE 182 HB -0.16 0.09 0.12 -0.04 1.89 1.89 1jr9A1 ILE 182 HG12 -0.32 -0.04 -0.10 -0.04 1.49 0.99 1jr9A1 ILE 182 HG13 -0.25 0.49 -0.08 -0.04 1.21 1.33 1jr9A1 ILE 182 HG23 -0.17 -0.02 -0.08 -0.04 0.93 0.62 1jr9A1 ILE 182 HD13 -0.12 -0.01 -0.25 -0.04 0.88 0.47 1jr9A1 SER 183 H -0.14 0.71 0.00 -0.55 8.46 8.49 1jr9A1 SER 183 HA 0.22 -0.04 0.38 -0.75 4.49 4.29 1jr9A1 SER 183 HB2 0.00 0.08 0.17 -0.04 3.95 4.16 1jr9A1 SER 183 HB3 0.08 -0.07 0.01 -0.04 3.93 3.91 1jr9A1 ALA 184 H -0.10 0.66 -0.08 -0.55 8.40 8.34 1jr9A1 ALA 184 HA 0.05 -0.06 0.34 -0.75 4.34 3.93 1jr9A1 ALA 184 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 1jr9A1 PHE 185 H -0.26 0.51 -0.32 -0.55 8.34 7.72 1jr9A1 PHE 185 HA -0.25 -0.06 0.35 -0.75 4.62 3.90 1jr9A1 PHE 185 HB2 -0.76 0.05 0.13 -0.04 3.15 2.53 1jr9A1 PHE 185 HB3 -0.90 0.23 0.17 -0.04 3.06 2.51 1jr9A1 PHE 185 HD2 -0.71 -0.02 -0.00 -0.04 7.28 6.51 1jr9A1 PHE 185 HE2 -0.37 -0.00 -0.06 -0.04 7.38 6.92 1jr9A1 PHE 185 HZ -0.11 0.06 0.05 -0.04 7.32 7.28 1jr9A1 TRP 186 H -0.44 0.41 -0.15 -0.55 7.97 7.24 1jr9A1 TRP 186 HA -0.31 -0.05 0.33 -0.75 4.62 3.84 1jr9A1 TRP 186 HB2 -0.04 0.16 0.12 -0.04 3.23 3.42 1jr9A1 TRP 186 HB3 0.04 -0.04 0.04 -0.04 3.23 3.23 1jr9A1 TRP 186 HD1 -0.07 0.07 0.14 -0.04 7.22 7.32 1jr9A1 TRP 186 HE1 -0.10 -0.06 -0.06 -0.04 10.20 9.94 1jr9A1 TRP 186 HE3 0.15 0.03 0.03 -0.04 7.59 7.76 1jr9A1 TRP 186 HZ2 -0.23 -0.05 0.01 -0.04 7.44 7.14 1jr9A1 TRP 186 HZ3 0.37 -0.02 -0.06 -0.04 7.13 7.38 1jr9A1 TRP 186 HH2 -0.52 -0.02 -0.07 -0.04 7.19 6.53 1jr9A1 ASN 187 H 0.08 0.47 -0.26 -0.55 8.53 8.28 1jr9A1 ASN 187 HA 0.11 -0.07 0.47 -0.75 4.76 4.51 1jr9A1 ASN 187 HB2 0.04 0.08 0.14 -0.04 2.88 3.10 1jr9A1 ASN 187 HB3 0.04 -0.04 0.06 -0.04 2.79 2.82 1jr9A1 ASN 187 HD21 0.07 -0.07 0.01 -0.04 7.03 7.00 1jr9A1 ASN 187 HD22 0.07 0.03 0.08 -0.04 7.74 7.88 1jr9A1 VAL 188 H -0.09 0.45 0.02 -0.55 8.24 8.06 1jr9A1 VAL 188 HA -0.06 0.23 0.63 -0.75 4.13 4.18 1jr9A1 VAL 188 HB -0.09 -0.20 0.08 -0.04 2.12 1.87 1jr9A1 VAL 188 HG13 -0.02 0.00 0.00 -0.04 0.97 0.91 1jr9A1 VAL 188 HG23 -0.05 0.09 0.03 -0.04 0.95 0.97 1jr9A1 VAL 189 H -0.37 0.31 -0.11 -0.55 8.24 7.52 1jr9A1 VAL 189 HA -0.39 0.25 0.37 -0.75 4.13 3.61 1jr9A1 VAL 189 HB -0.30 0.04 0.02 -0.04 2.12 1.85 1jr9A1 VAL 189 HG13 -0.90 -0.02 -0.20 -0.04 0.97 -0.18 1jr9A1 VAL 189 HG23 -1.54 0.06 -0.09 -0.04 0.95 -0.66 1jr9A1 ASN 190 H -0.23 0.25 -0.16 -0.55 8.53 7.85 1jr9A1 ASN 190 HA -0.05 0.06 0.72 -0.75 4.76 4.73 1jr9A1 ASN 190 HB2 -0.02 0.13 -0.12 -0.04 2.88 2.83 1jr9A1 ASN 190 HB3 -0.05 0.10 0.18 -0.04 2.79 2.97 1jr9A1 ASN 190 HD21 0.04 -0.04 0.04 -0.04 7.03 7.02 1jr9A1 ASN 190 HD22 0.04 0.18 0.01 -0.04 7.74 7.93 1jr9A1 TRP 191 H 0.13 0.37 0.11 -0.55 7.97 8.03 1jr9A1 TRP 191 HA 0.01 0.10 0.42 -0.75 4.62 4.39 1jr9A1 TRP 191 HB2 -0.06 0.13 0.01 -0.04 3.23 3.27 1jr9A1 TRP 191 HB3 -0.08 -0.17 0.07 -0.04 3.23 3.01 1jr9A1 TRP 191 HD1 -0.03 0.26 -0.34 -0.04 7.22 7.06 1jr9A1 TRP 191 HE1 0.12 0.19 -0.23 -0.04 10.20 10.24 1jr9A1 TRP 191 HE3 -0.08 -0.08 -0.01 -0.04 7.59 7.38 1jr9A1 TRP 191 HZ2 0.56 0.03 -0.06 -0.04 7.44 7.93 1jr9A1 TRP 191 HZ3 -0.04 0.03 -0.08 -0.04 7.13 6.99 1jr9A1 TRP 191 HH2 0.51 -0.00 -0.07 -0.04 7.19 7.58 1jr9A1 ASP 192 H 0.11 0.14 -0.20 -0.55 8.40 7.91 1jr9A1 ASP 192 HA 0.10 0.04 0.41 -0.75 4.63 4.42 1jr9A1 ASP 192 HB2 0.06 0.02 0.10 -0.04 2.71 2.85 1jr9A1 ASP 192 HB3 0.06 0.04 0.01 -0.04 2.70 2.77 1jr9A1 GLU 193 H 0.03 0.19 -0.21 -0.55 8.60 8.06 1jr9A1 GLU 193 HA 0.06 0.00 0.37 -0.75 4.29 3.97 1jr9A1 GLU 193 HB2 0.04 0.04 0.17 -0.04 2.09 2.30 1jr9A1 GLU 193 HB3 0.01 0.12 0.15 -0.04 1.99 2.22 1jr9A1 GLU 193 HG2 0.07 0.11 -0.13 -0.04 2.34 2.35 1jr9A1 GLU 193 HG3 0.07 -0.04 -0.18 -0.04 2.34 2.15 1jr9A1 VAL 194 H -0.00 0.28 -0.13 -0.55 8.24 7.84 1jr9A1 VAL 194 HA 0.09 0.23 0.40 -0.75 4.13 4.10 1jr9A1 VAL 194 HB 0.19 0.05 0.14 -0.04 2.12 2.47 1jr9A1 VAL 194 HG13 0.24 -0.01 -0.12 -0.04 0.97 1.04 1jr9A1 VAL 194 HG23 -0.39 0.08 0.05 -0.04 0.95 0.64 1jr9A1 ALA 195 H 0.14 0.52 -0.33 -0.55 8.40 8.18 1jr9A1 ALA 195 HA 0.13 -0.07 0.42 -0.75 4.34 4.06 1jr9A1 ALA 195 HB3 0.10 0.06 0.18 -0.04 1.41 1.70 1jr9A1 ALA 196 H 0.10 0.52 0.08 -0.55 8.40 8.55 1jr9A1 ALA 196 HA 0.08 -0.05 0.44 -0.75 4.34 4.06 1jr9A1 ALA 196 HB3 0.06 0.03 0.13 -0.04 1.41 1.59 1jr9A1 GLN 197 H 0.10 0.80 -0.13 -0.55 8.47 8.70 1jr9A1 GLN 197 HA 0.07 -0.04 0.37 -0.75 4.36 4.01 1jr9A1 GLN 197 HB2 0.12 0.14 0.14 -0.04 2.15 2.51 1jr9A1 GLN 197 HB3 0.12 -0.01 0.11 -0.04 2.02 2.21 1jr9A1 GLN 197 HG2 0.08 -0.04 0.03 -0.04 2.40 2.43 1jr9A1 GLN 197 HG3 0.08 -0.05 0.00 -0.04 2.39 2.38 1jr9A1 GLN 197 HE21 0.10 0.01 -0.15 -0.04 6.97 6.89 1jr9A1 GLN 197 HE22 0.08 -0.03 -0.08 -0.04 7.69 7.61 1jr9A1 TYR 198 H 0.21 0.34 -0.66 -0.55 8.29 7.63 1jr9A1 TYR 198 HA 0.06 0.10 0.61 -0.75 4.56 4.58 1jr9A1 TYR 198 HB2 0.08 0.06 0.12 -0.04 3.06 3.28 1jr9A1 TYR 198 HB3 0.06 0.11 0.28 -0.04 2.98 3.39 1jr9A1 TYR 198 HD2 0.05 0.01 -0.08 -0.04 7.15 7.10 1jr9A1 TYR 198 HE2 0.04 0.00 -0.12 -0.04 6.85 6.73 1jr9A1 SER 199 H 0.17 0.40 0.15 -0.55 8.46 8.62 1jr9A1 SER 199 HA -0.06 -0.03 0.35 -0.75 4.49 4.00 1jr9A1 SER 199 HB2 0.07 0.07 0.20 -0.04 3.95 4.24 1jr9A1 SER 199 HB3 0.03 0.00 -0.02 -0.04 3.93 3.90 1jr9A1 GLN 200 H 0.01 0.44 -0.18 -0.55 8.47 8.20 1jr9A1 GLN 200 HA -0.01 -0.01 0.33 -0.75 4.36 3.92 1jr9A1 GLN 200 HB2 0.02 0.05 0.06 -0.04 2.15 2.23 1jr9A1 GLN 200 HB3 0.00 -0.01 -0.07 -0.04 2.02 1.90 1jr9A1 GLN 200 HG2 0.01 -0.05 0.01 -0.04 2.40 2.34 1jr9A1 GLN 200 HG3 0.03 0.08 0.03 -0.04 2.39 2.48 1jr9A1 GLN 200 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 1jr9A1 GLN 200 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.63 1jr9A1 ALA 201 H -0.04 0.25 -0.27 -0.55 8.40 7.79 1jr9A1 ALA 201 HA -0.04 -0.07 0.36 -0.75 4.34 3.83 1jr9A1 ALA 201 HB3 -0.07 0.02 0.15 -0.04 1.41 1.46 1jr9A1 ALA 202 H -0.29 0.35 -0.10 -0.55 8.40 7.81 1jr9A1 ALA 202 HA -0.12 0.02 0.21 -0.75 4.34 3.70 1jr9A1 ALA 202 HB3 -0.29 -0.01 0.04 -0.04 1.41 1.11