============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TYR 6 0.840 -8.556 -16.593 51.337 -99.200 -91.000 TYR 30 0.840 6.759 -10.905 39.900 -99.200 -91.000 PHE 31 1.000 10.731 -8.070 40.799 -99.200 -91.000 TYR 42 0.840 -9.438 -20.669 25.127 -99.200 -91.000 HIS 44 0.900 -3.715 -20.030 34.545 -99.200 -91.000 PHE 51 1.000 2.546 -27.857 41.371 -99.200 -91.000 HIS 54 0.900 1.982 -24.567 38.448 -99.200 -91.000 TYR 58 0.840 -2.634 -15.055 32.851 -99.200 -91.000 HIS 69 0.900 -9.294 -27.104 54.227 -99.200 -91.000 HIS 79 0.900 2.251 -32.667 47.642 -99.200 -91.000 TYR 82 0.840 -3.097 -28.700 51.301 -99.200 -91.000 TYR 83 0.840 3.412 -24.764 53.963 -99.200 -91.000 TYR 85 0.840 1.997 -20.095 50.164 -99.200 -91.000 PHE 94 1.000 -5.836 -9.447 33.815 -99.200 -91.000 TYR 103 0.840 -16.862 -18.233 23.916 -99.200 -91.000 HIS 106 0.900 -12.278 -26.476 34.329 -99.200 -91.000 TYR 120 0.840 8.262 -13.078 50.617 -99.200 -91.000 TYR 124 0.840 -2.815 -10.832 56.027 -99.200 -91.000 TRP 126 1.040 3.244 -18.907 55.497 -99.200 -91.000 TRP6 126 1.020 4.433 -17.087 54.558 -99.200 -91.000 TYR 127 0.840 -5.109 -19.587 57.437 -99.200 -91.000 HIS 130 0.900 1.001 -32.680 59.501 -99.200 -91.000 PHE 131 1.000 -0.686 -36.883 57.695 -99.200 -91.000 HIS 139 0.900 2.416 -20.325 60.413 -99.200 -91.000 TYR 144 0.840 -0.032 -7.775 53.009 -99.200 -91.000 TYR 148 0.840 1.753 -1.115 46.116 -99.200 -91.000 TYR 149 0.840 0.629 -5.727 47.121 -99.200 -91.000 TYR 161 0.840 -13.575 -7.559 28.303 -99.200 -91.000 PHE 166 1.000 -11.383 -16.149 24.108 -99.200 -91.000 HIS 170 0.900 -12.918 -19.104 21.158 -99.200 -91.000 TRP 173 1.040 -9.475 -13.652 19.233 -99.200 -91.000 TRP6 173 1.020 -9.017 -12.221 21.051 -99.200 -91.000 TRP 178 1.040 -13.473 -11.615 24.737 -99.200 -91.000 TRP6 178 1.020 -15.591 -12.652 24.852 -99.200 -91.000 HIS 180 0.900 -16.326 -3.344 20.077 -99.200 -91.000 HIS 181 0.900 -11.545 -4.421 24.599 -99.200 -91.000 PHE 206 1.000 -1.291 -6.488 32.871 -99.200 -91.000 TYR 210 0.840 1.441 -5.797 39.090 -99.200 -91.000 PHE 219 1.000 13.585 -4.373 44.141 -99.200 -91.000 TYR 222 0.840 13.700 -4.593 49.871 -99.200 -91.000 HIS 229 0.900 24.226 16.499 58.229 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s5eA1 ASN 1 HA 0.00 0.07 0.24 -0.75 4.76 4.32 1s5eA1 ASN 1 HB2 0.00 -0.14 0.14 -0.04 2.88 2.84 1s5eA1 ASN 1 HB3 0.00 -0.01 0.06 -0.04 2.79 2.80 1s5eA1 ASN 1 HD21 0.01 -0.03 0.00 -0.04 7.03 6.97 1s5eA1 ASN 1 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1s5eA1 ASP 2 H 0.01 0.01 0.11 -0.55 8.40 7.98 1s5eA1 ASP 2 HA 0.03 0.29 0.72 -0.75 4.63 4.92 1s5eA1 ASP 2 HB2 0.01 -0.03 0.16 -0.04 2.71 2.81 1s5eA1 ASP 2 HB3 0.02 0.02 0.09 -0.04 2.70 2.80 1s5eA1 ASP 3 H 0.00 0.12 -0.39 -0.55 8.40 7.58 1s5eA1 ASP 3 HA -0.01 -0.05 0.46 -0.75 4.63 4.28 1s5eA1 ASP 3 HB2 0.00 0.06 0.02 -0.04 2.71 2.76 1s5eA1 ASP 3 HB3 0.01 0.06 -0.03 -0.04 2.70 2.69 1s5eA1 LYS 4 H -0.01 0.06 0.22 -0.55 8.42 8.13 1s5eA1 LYS 4 HA -0.15 0.36 1.05 -0.75 4.32 4.83 1s5eA1 LYS 4 HB2 -0.17 -0.12 0.04 -0.04 1.87 1.59 1s5eA1 LYS 4 HB3 -0.52 0.00 0.04 -0.04 1.79 1.28 1s5eA1 LYS 4 HG2 -0.19 0.06 -0.09 -0.04 1.46 1.21 1s5eA1 LYS 4 HG3 -0.36 -0.10 -0.08 -0.04 1.46 0.88 1s5eA1 LYS 4 HD2 -0.29 -0.09 -0.32 -0.04 1.69 0.94 1s5eA1 LYS 4 HD3 -0.16 0.26 -0.29 -0.04 1.68 1.45 1s5eA1 LYS 4 HE2 -0.97 -0.11 -0.12 -0.04 2.99 1.76 1s5eA1 LYS 4 HE3 -0.18 -0.01 -0.12 -0.04 2.99 2.64 1s5eA1 LEU 5 H -0.23 0.89 0.36 -0.55 8.37 8.84 1s5eA1 LEU 5 HA 0.05 0.20 0.80 -0.75 4.35 4.64 1s5eA1 LEU 5 HB2 -0.05 0.03 -0.08 -0.04 1.64 1.50 1s5eA1 LEU 5 HB3 0.03 -0.03 0.02 -0.04 1.64 1.63 1s5eA1 LEU 5 HG -0.02 -0.03 -0.46 -0.04 1.64 1.09 1s5eA1 LEU 5 HD13 0.01 0.01 -0.22 -0.04 0.93 0.68 1s5eA1 LEU 5 HD23 0.06 -0.00 -0.12 -0.04 0.89 0.78 1s5eA1 TYR 6 H 0.19 0.51 0.30 -0.55 8.29 8.75 1s5eA1 TYR 6 HA 0.12 0.43 1.05 -0.75 4.56 5.41 1s5eA1 TYR 6 HB2 0.08 -0.04 -0.14 -0.04 3.06 2.92 1s5eA1 TYR 6 HB3 0.11 -0.02 -0.15 -0.04 2.98 2.88 1s5eA1 TYR 6 HD2 0.10 0.09 -0.37 -0.04 7.15 6.93 1s5eA1 TYR 6 HE2 0.07 0.14 -0.20 -0.04 6.85 6.82 1s5eA1 ARG 7 H 0.26 0.58 0.27 -0.55 8.46 9.02 1s5eA1 ARG 7 HA 0.17 0.05 0.93 -0.75 4.34 4.73 1s5eA1 ARG 7 HB2 0.13 0.07 -0.03 -0.04 1.90 2.03 1s5eA1 ARG 7 HB3 0.18 -0.06 0.06 -0.04 1.80 1.95 1s5eA1 ARG 7 HG2 0.15 0.02 -0.44 -0.04 1.67 1.36 1s5eA1 ARG 7 HG3 0.11 0.02 0.06 -0.04 1.67 1.81 1s5eA1 ARG 7 HD2 0.10 0.25 -0.06 -0.04 3.22 3.47 1s5eA1 ARG 7 HD3 0.07 -0.12 -0.11 -0.04 3.22 3.02 1s5eA1 ALA 8 H 0.14 0.12 0.16 -0.55 8.40 8.27 1s5eA1 ALA 8 HA 0.27 0.28 0.95 -0.75 4.34 5.09 1s5eA1 ALA 8 HB3 0.05 0.01 0.08 -0.04 1.41 1.50 1s5eA1 ASP 9 H 0.27 0.61 0.35 -0.55 8.40 9.09 1s5eA1 ASP 9 HA -0.07 0.05 0.74 -0.75 4.63 4.60 1s5eA1 ASP 9 HB2 0.20 0.05 -0.42 -0.04 2.71 2.50 1s5eA1 ASP 9 HB3 0.31 0.05 0.03 -0.04 2.70 3.05 1s5eA1 SER 10 H -0.30 0.20 0.18 -0.55 8.46 7.99 1s5eA1 SER 10 HA -0.06 0.07 0.80 -0.75 4.49 4.54 1s5eA1 SER 10 HB2 -0.80 0.02 0.18 -0.04 3.95 3.31 1s5eA1 SER 10 HB3 -0.80 0.06 0.18 -0.04 3.93 3.33 1s5eA1 ARG 11 H -0.02 0.03 -0.10 -0.55 8.46 7.81 1s5eA1 ARG 11 HA 0.00 0.10 0.57 -0.75 4.34 4.25 1s5eA1 ARG 11 HB2 0.00 -0.02 0.05 -0.04 1.90 1.90 1s5eA1 ARG 11 HB3 -0.02 0.02 -0.02 -0.04 1.80 1.74 1s5eA1 ARG 11 HG2 0.09 0.02 0.02 -0.04 1.67 1.76 1s5eA1 ARG 11 HG3 0.12 -0.08 0.06 -0.04 1.67 1.72 1s5eA1 ARG 11 HD2 0.07 0.03 -0.02 -0.04 3.22 3.26 1s5eA1 ARG 11 HD3 0.22 0.01 -0.01 -0.04 3.22 3.41 1s5eA1 PRO 12 HA -0.71 0.21 0.45 -0.51 4.44 3.88 1s5eA1 PRO 12 HB2 -0.25 -0.10 0.06 -0.04 2.28 1.95 1s5eA1 PRO 12 HB3 -0.03 0.11 0.09 -0.04 2.02 2.15 1s5eA1 PRO 12 HG2 -0.10 -0.18 0.06 -0.04 2.03 1.77 1s5eA1 PRO 12 HG3 -0.03 0.10 0.09 -0.04 2.03 2.15 1s5eA1 PRO 12 HD2 -0.04 0.03 0.22 -0.04 3.68 3.84 1s5eA1 PRO 12 HD3 -0.00 0.30 0.30 -0.04 3.65 4.21 1s5eA1 PRO 13 HA -0.60 0.11 0.29 -0.51 4.44 3.72 1s5eA1 PRO 13 HB2 -0.52 -0.00 0.04 -0.04 2.28 1.76 1s5eA1 PRO 13 HB3 -1.78 0.07 0.02 -0.04 2.02 0.28 1s5eA1 PRO 13 HG2 -0.95 0.06 0.03 -0.04 2.03 1.12 1s5eA1 PRO 13 HG3 -1.93 0.10 0.01 -0.04 2.03 0.16 1s5eA1 PRO 13 HD2 -0.72 0.08 0.16 -0.04 3.68 3.15 1s5eA1 PRO 13 HD3 -1.93 0.21 0.17 -0.04 3.65 2.06 1s5eA1 ASP 14 H -0.25 0.14 -0.17 -0.55 8.40 7.58 1s5eA1 ASP 14 HA -0.10 0.07 0.41 -0.75 4.63 4.25 1s5eA1 ASP 14 HB2 -0.10 -0.01 0.05 -0.04 2.71 2.61 1s5eA1 ASP 14 HB3 -0.07 0.06 -0.04 -0.04 2.70 2.61 1s5eA1 GLU 15 H -0.14 0.18 -0.27 -0.55 8.60 7.82 1s5eA1 GLU 15 HA -0.07 0.06 0.51 -0.75 4.29 4.04 1s5eA1 GLU 15 HB2 -0.05 -0.03 0.07 -0.04 2.09 2.04 1s5eA1 GLU 15 HB3 -0.09 0.11 0.10 -0.04 1.99 2.07 1s5eA1 GLU 15 HG2 -0.05 0.06 -0.33 -0.04 2.34 1.97 1s5eA1 GLU 15 HG3 -0.04 -0.00 -0.03 -0.04 2.34 2.23 1s5eA1 ILE 16 H -0.18 0.45 -0.16 -0.55 8.25 7.82 1s5eA1 ILE 16 HA -0.12 0.22 0.39 -0.75 4.18 3.92 1s5eA1 ILE 16 HB -0.24 0.07 0.07 -0.04 1.89 1.75 1s5eA1 ILE 16 HG12 -0.37 0.05 -0.30 -0.04 1.49 0.83 1s5eA1 ILE 16 HG13 -0.62 -0.04 -0.19 -0.04 1.21 0.32 1s5eA1 ILE 16 HG23 -0.02 -0.03 -0.29 -0.04 0.93 0.54 1s5eA1 ILE 16 HD13 -0.17 0.01 -0.14 -0.04 0.88 0.54 1s5eA1 LYS 17 H -0.16 0.58 -0.19 -0.55 8.42 8.10 1s5eA1 LYS 17 HA -0.78 -0.03 0.34 -0.75 4.32 3.09 1s5eA1 LYS 17 HB2 -0.21 -0.03 0.07 -0.04 1.87 1.66 1s5eA1 LYS 17 HB3 -0.17 0.10 0.15 -0.04 1.79 1.83 1s5eA1 GLN 18 H -0.12 0.40 -0.15 -0.55 8.47 8.05 1s5eA1 GLN 18 HA -0.07 -0.01 0.37 -0.75 4.36 3.89 1s5eA1 SER 19 H -0.08 0.48 -0.28 -0.55 8.46 8.03 1s5eA1 SER 19 HA -0.01 0.22 0.69 -0.75 4.49 4.64 1s5eA1 SER 19 HB2 -0.05 0.13 0.17 -0.04 3.95 4.16 1s5eA1 SER 19 HB3 -0.02 -0.08 0.00 -0.04 3.93 3.79 1s5eA1 GLY 20 H -0.10 0.45 -0.34 -0.55 8.43 7.90 1s5eA1 GLY 20 HA2 -0.03 0.01 0.35 -0.51 4.01 3.83 1s5eA1 GLY 20 HA3 -0.00 -0.09 0.69 -0.51 4.01 4.10 1s5eA1 GLY 21 H -0.06 0.61 0.00 -0.55 8.43 8.44 1s5eA1 GLY 21 HA2 0.02 -0.08 0.19 -0.51 4.01 3.62 1s5eA1 GLY 21 HA3 -0.12 0.29 0.66 -0.51 4.01 4.33 1s5eA1 LEU 22 H -0.10 0.52 0.11 -0.55 8.37 8.35 1s5eA1 LEU 22 HA -0.10 0.06 0.65 -0.75 4.35 4.20 1s5eA1 LEU 22 HB2 -0.08 -0.03 0.16 -0.04 1.64 1.64 1s5eA1 LEU 22 HB3 -0.05 0.06 -0.03 -0.04 1.64 1.58 1s5eA1 LEU 22 HG -0.40 -0.06 -0.13 -0.04 1.64 1.01 1s5eA1 LEU 22 HD13 -0.16 0.00 -0.09 -0.04 0.93 0.64 1s5eA1 LEU 22 HD23 -0.42 0.01 -0.06 -0.04 0.89 0.37 1s5eA1 MET 23 H 0.01 0.15 0.05 -0.55 8.47 8.12 1s5eA1 MET 23 HA 0.03 0.15 0.42 -0.75 4.52 4.36 1s5eA1 MET 23 HB2 0.02 -0.06 -0.02 -0.04 2.15 2.05 1s5eA1 MET 23 HB3 0.01 0.14 -0.08 -0.04 2.03 2.05 1s5eA1 MET 23 HG2 0.00 0.02 -0.40 -0.04 2.63 2.20 1s5eA1 MET 23 HG3 0.02 -0.01 -0.42 -0.04 2.56 2.11 1s5eA1 MET 23 HE3 -0.04 -0.06 -0.81 -0.04 2.10 1.15 1s5eA1 PRO 24 HA -0.07 0.22 0.61 -0.51 4.44 4.69 1s5eA1 PRO 24 HB2 -0.08 0.00 -0.13 -0.04 2.28 2.03 1s5eA1 PRO 24 HB3 -0.06 0.02 -0.11 -0.04 2.02 1.83 1s5eA1 PRO 24 HG2 -0.04 0.06 -0.22 -0.04 2.03 1.79 1s5eA1 PRO 24 HG3 -0.03 -0.02 -0.48 -0.04 2.03 1.46 1s5eA1 PRO 24 HD2 -0.00 0.10 -0.01 -0.04 3.68 3.73 1s5eA1 PRO 24 HD3 0.03 0.18 -0.08 -0.04 3.65 3.74 1s5eA1 ARG 25 H -0.59 0.55 0.24 -0.55 8.46 8.10 1s5eA1 ARG 25 HA -0.39 0.02 0.36 -0.75 4.34 3.58 1s5eA1 ARG 25 HB2 -1.04 0.04 0.04 -0.04 1.90 0.90 1s5eA1 ARG 25 HB3 -0.32 -0.11 0.13 -0.04 1.80 1.46 1s5eA1 ARG 25 HG2 -0.19 0.01 -0.08 -0.04 1.67 1.38 1s5eA1 ARG 25 HG3 -0.30 0.03 0.02 -0.04 1.67 1.38 1s5eA1 ARG 25 HD2 -0.13 -0.06 -0.01 -0.04 3.22 2.98 1s5eA1 ARG 25 HD3 -0.10 0.01 -0.02 -0.04 3.22 3.06 1s5eA1 GLY 26 H -0.12 0.15 0.13 -0.55 8.43 8.05 1s5eA1 GLY 26 HA2 -0.06 -0.03 0.30 -0.51 4.01 3.71 1s5eA1 GLY 26 HA3 -0.07 0.10 0.48 -0.51 4.01 4.00 1s5eA1 GLN 27 H -0.07 0.49 -0.29 -0.55 8.47 8.06 1s5eA1 GLN 27 HA -0.02 0.07 0.71 -0.75 4.36 4.36 1s5eA1 GLN 27 HB2 -0.04 -0.04 -0.11 -0.04 2.15 1.92 1s5eA1 GLN 27 HB3 -0.03 0.16 0.01 -0.04 2.02 2.12 1s5eA1 GLN 27 HG2 -0.00 0.04 -0.14 -0.04 2.40 2.26 1s5eA1 GLN 27 HG3 -0.00 -0.11 -0.25 -0.04 2.39 1.98 1s5eA1 GLN 27 HE21 -0.04 -0.08 -0.03 -0.04 6.97 6.78 1s5eA1 GLN 27 HE22 -0.06 0.14 0.00 -0.04 7.69 7.74 1s5eA1 SER 28 H -0.01 0.14 0.17 -0.55 8.46 8.21 1s5eA1 SER 28 HA -0.00 0.20 0.81 -0.75 4.49 4.75 1s5eA1 SER 28 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 1s5eA1 SER 28 HB3 -0.00 -0.02 0.00 -0.04 3.93 3.86 1s5eA1 GLU 29 H 0.01 0.18 0.00 -0.55 8.60 8.25 1s5eA1 GLU 29 HA 0.03 0.44 0.69 -0.75 4.29 4.70 1s5eA1 GLU 29 HB2 0.04 -0.08 0.02 -0.04 2.09 2.03 1s5eA1 GLU 29 HB3 0.07 -0.10 0.04 -0.04 1.99 1.95 1s5eA1 GLU 29 HG2 0.02 0.34 0.09 -0.04 2.34 2.75 1s5eA1 GLU 29 HG3 0.02 -0.15 -0.42 -0.04 2.34 1.75 1s5eA1 TYR 30 H 0.07 0.37 0.17 -0.55 8.29 8.36 1s5eA1 TYR 30 HA -0.12 0.16 0.27 -0.75 4.56 4.12 1s5eA1 TYR 30 HB2 -0.20 0.11 -0.02 -0.04 3.06 2.91 1s5eA1 TYR 30 HB3 -0.51 -0.15 0.18 -0.04 2.98 2.46 1s5eA1 TYR 30 HD2 -0.92 0.01 -0.09 -0.04 7.15 6.11 1s5eA1 TYR 30 HE2 -0.09 0.05 -0.19 -0.04 6.85 6.58 1s5eA1 PHE 31 H 0.03 0.05 -0.03 -0.55 8.34 7.83 1s5eA1 PHE 31 HA -0.16 0.19 0.36 -0.75 4.62 4.25 1s5eA1 PHE 31 HB2 0.10 -0.03 0.02 -0.04 3.15 3.19 1s5eA1 PHE 31 HB3 0.04 -0.00 0.03 -0.04 3.06 3.10 1s5eA1 PHE 31 HD2 0.07 0.03 0.00 -0.04 7.28 7.34 1s5eA1 PHE 31 HE2 0.08 0.02 0.03 -0.04 7.38 7.47 1s5eA1 PHE 31 HZ -0.06 -0.05 -0.07 -0.04 7.32 7.10 1s5eA1 ASP 32 H 0.10 0.04 -0.41 -0.55 8.40 7.59 1s5eA1 ARG 33 H 0.03 0.30 0.16 -0.55 8.46 8.40 1s5eA1 ARG 33 HA -0.01 0.24 0.54 -0.75 4.34 4.35 1s5eA1 ARG 33 HB2 -0.00 0.12 0.03 -0.04 1.90 2.00 1s5eA1 ARG 33 HB3 0.00 -0.05 0.11 -0.04 1.80 1.83 1s5eA1 ARG 33 HG2 -0.01 -0.05 0.02 -0.04 1.67 1.59 1s5eA1 ARG 33 HG3 -0.02 -0.02 -0.04 -0.04 1.67 1.55 1s5eA1 ARG 33 HD2 -0.05 0.03 -0.04 -0.04 3.22 3.11 1s5eA1 ARG 33 HD3 -0.06 0.08 -0.06 -0.04 3.22 3.14 1s5eA1 GLY 34 H 0.01 0.15 -0.55 -0.55 8.43 7.49 1s5eA1 GLY 34 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 1s5eA1 GLY 34 HA3 0.01 -0.02 0.23 -0.51 4.01 3.72 1s5eA1 THR 35 H -0.00 0.16 -0.06 -0.55 8.28 7.83 1s5eA1 GLN 36 H -0.01 0.16 0.03 -0.55 8.47 8.10 1s5eA1 GLN 36 HA -0.01 0.12 0.55 -0.75 4.36 4.26 1s5eA1 GLN 36 HB2 -0.00 0.09 -0.04 -0.04 2.15 2.15 1s5eA1 GLN 36 HB3 -0.00 -0.06 0.13 -0.04 2.02 2.05 1s5eA1 GLN 36 HG2 -0.00 -0.06 -0.03 -0.04 2.40 2.27 1s5eA1 GLN 36 HG3 -0.01 0.08 -0.21 -0.04 2.39 2.22 1s5eA1 GLN 36 HE21 -0.03 -0.03 -0.03 -0.04 6.97 6.84 1s5eA1 GLN 36 HE22 -0.02 0.36 -0.09 -0.04 7.69 7.89 1s5eA1 MET 37 H -0.02 0.20 0.13 -0.55 8.47 8.23 1s5eA1 MET 37 HA -0.02 -0.00 0.39 -0.75 4.52 4.14 1s5eA1 MET 37 HB2 -0.03 -0.04 0.05 -0.04 2.15 2.08 1s5eA1 MET 37 HB3 -0.03 0.06 0.03 -0.04 2.03 2.04 1s5eA1 MET 37 HG2 -0.04 -0.06 -0.09 -0.04 2.63 2.40 1s5eA1 MET 37 HG3 -0.04 0.15 -0.44 -0.04 2.56 2.20 1s5eA1 MET 37 HE3 -0.06 0.03 -0.02 -0.04 2.10 2.01 1s5eA1 ASN 38 H -0.01 0.05 0.11 -0.55 8.53 8.14 1s5eA1 ASN 38 HA 0.01 0.08 0.48 -0.75 4.76 4.57 1s5eA1 ASN 38 HB2 0.01 0.01 0.12 -0.04 2.88 2.98 1s5eA1 ASN 38 HB3 0.01 -0.09 0.09 -0.04 2.79 2.76 1s5eA1 ASN 38 HD21 0.04 0.01 -0.11 -0.04 7.03 6.93 1s5eA1 ASN 38 HD22 0.03 -0.07 -0.08 -0.04 7.74 7.58 1s5eA1 ILE 39 H 0.02 0.20 0.10 -0.55 8.25 8.02 1s5eA1 ILE 39 HA 0.02 0.26 0.65 -0.75 4.18 4.35 1s5eA1 ILE 39 HB -0.01 -0.02 0.17 -0.04 1.89 1.99 1s5eA1 ILE 39 HG12 -0.10 0.04 -0.09 -0.04 1.49 1.29 1s5eA1 ILE 39 HG13 -0.03 0.11 -0.39 -0.04 1.21 0.86 1s5eA1 ILE 39 HG23 -0.15 0.01 -0.10 -0.04 0.93 0.65 1s5eA1 ILE 39 HD13 -0.03 0.00 -0.15 -0.04 0.88 0.66 1s5eA1 ASN 40 H 0.20 0.64 0.04 -0.55 8.53 8.87 1s5eA1 ASN 40 HA 0.09 0.14 0.61 -0.75 4.76 4.85 1s5eA1 ASN 40 HB2 0.06 0.09 -0.29 -0.04 2.88 2.70 1s5eA1 ASN 40 HB3 0.07 -0.08 0.03 -0.04 2.79 2.76 1s5eA1 ASN 40 HD21 0.09 0.29 0.07 -0.04 7.03 7.43 1s5eA1 ASN 40 HD22 0.07 0.01 0.02 -0.04 7.74 7.79 1s5eA1 LEU 41 H -0.04 0.38 0.04 -0.55 8.37 8.20 1s5eA1 LEU 41 HA -0.65 0.04 0.18 -0.75 4.35 3.17 1s5eA1 LEU 41 HB2 -0.52 0.05 0.03 -0.04 1.64 1.15 1s5eA1 LEU 41 HB3 -0.28 0.19 0.11 -0.04 1.64 1.62 1s5eA1 LEU 41 HG -0.25 -0.02 -0.29 -0.04 1.64 1.04 1s5eA1 LEU 41 HD13 -0.62 -0.02 -0.08 -0.04 0.93 0.16 1s5eA1 LEU 41 HD23 -0.25 -0.01 -0.15 -0.04 0.89 0.45 1s5eA1 TYR 42 H -0.11 0.46 0.03 -0.55 8.29 8.11 1s5eA1 TYR 42 HA -0.24 0.03 0.43 -0.75 4.56 4.02 1s5eA1 TYR 42 HB2 -0.61 0.17 -0.08 -0.04 3.06 2.50 1s5eA1 TYR 42 HB3 -0.22 0.06 -0.14 -0.04 2.98 2.64 1s5eA1 TYR 42 HD2 -0.17 0.03 -0.08 -0.04 7.15 6.90 1s5eA1 TYR 42 HE2 0.06 0.06 -0.00 -0.04 6.85 6.92 1s5eA1 ASP 43 H 0.01 0.14 -0.33 -0.55 8.40 7.68 1s5eA1 ASP 43 HA -0.14 0.05 0.34 -0.75 4.63 4.13 1s5eA1 ASP 43 HB2 0.03 0.11 0.07 -0.04 2.71 2.88 1s5eA1 ASP 43 HB3 0.00 -0.03 -0.03 -0.04 2.70 2.60 1s5eA1 HIS 44 H 0.03 0.52 -0.19 -0.55 8.41 8.22 1s5eA1 HIS 44 HA -0.02 -0.04 0.18 -0.75 4.63 3.99 1s5eA1 HIS 44 HB2 0.05 0.12 0.03 -0.04 3.26 3.42 1s5eA1 HIS 44 HB3 -0.23 0.05 0.12 -0.04 3.20 3.10 1s5eA1 HIS 44 HD2 -0.26 -0.03 -0.20 -0.04 6.97 6.44 1s5eA1 HIS 44 HE1 0.11 0.09 -0.62 -0.04 7.75 7.29 1s5eA1 ALA 45 H -0.17 0.65 -0.09 -0.55 8.40 8.25 1s5eA1 ALA 45 HA -0.33 -0.03 0.24 -0.75 4.34 3.46 1s5eA1 ALA 45 HB3 -0.11 -0.02 0.05 -0.04 1.41 1.29 1s5eA1 ARG 46 H -0.22 0.34 -0.41 -0.55 8.46 7.62 1s5eA1 ARG 46 HA -0.04 0.07 0.68 -0.75 4.34 4.29 1s5eA1 ARG 46 HB2 -0.24 0.07 0.06 -0.04 1.90 1.74 1s5eA1 ARG 46 HB3 -0.15 -0.10 0.09 -0.04 1.80 1.61 1s5eA1 ARG 46 HG2 -0.28 -0.05 0.03 -0.04 1.67 1.33 1s5eA1 ARG 46 HG3 -0.43 -0.00 0.01 -0.04 1.67 1.20 1s5eA1 ARG 46 HD2 -1.59 -0.06 -0.02 -0.04 3.22 1.51 1s5eA1 ARG 46 HD3 -1.06 0.09 -0.11 -0.04 3.22 2.10 1s5eA1 GLY 47 H -0.13 0.38 -0.34 -0.55 8.43 7.79 1s5eA1 GLY 47 HA2 -0.03 -0.08 0.40 -0.51 4.01 3.78 1s5eA1 GLY 47 HA3 -0.05 -0.02 0.31 -0.51 4.01 3.74 1s5eA1 THR 48 H -0.01 0.04 0.20 -0.55 8.28 7.96 1s5eA1 THR 48 HA -0.02 0.10 0.61 -0.75 4.39 4.34 1s5eA1 THR 48 HB 0.01 -0.02 0.13 -0.04 4.32 4.40 1s5eA1 THR 48 HG23 0.01 -0.03 -0.01 -0.04 1.22 1.15 1s5eA1 GLN 49 H -0.05 0.16 0.13 -0.55 8.47 8.16 1s5eA1 GLN 49 HA 0.03 0.29 0.69 -0.75 4.36 4.62 1s5eA1 GLN 49 HB2 -0.06 -0.03 0.12 -0.04 2.15 2.14 1s5eA1 GLN 49 HB3 -0.02 0.07 0.05 -0.04 2.02 2.08 1s5eA1 GLN 49 HG2 -0.02 0.05 -0.02 -0.04 2.40 2.37 1s5eA1 GLN 49 HG3 -0.10 0.07 -0.06 -0.04 2.39 2.25 1s5eA1 GLN 49 HE21 -0.08 -0.04 0.01 -0.04 6.97 6.81 1s5eA1 GLN 49 HE22 -0.11 0.03 0.03 -0.04 7.69 7.59 1s5eA1 GLY 51 HA2 -0.00 0.15 0.48 -0.51 4.01 4.13 1s5eA1 GLY 51 HA3 0.04 -0.08 0.33 -0.51 4.01 3.79 1s5eA1 PHE 52 H 0.13 0.32 -0.22 -0.55 8.34 8.01 1s5eA1 PHE 52 HA -0.08 0.06 0.75 -0.75 4.62 4.60 1s5eA1 PHE 52 HB2 -0.03 -0.01 -0.06 -0.04 3.15 3.00 1s5eA1 PHE 52 HB3 -0.23 0.08 -0.22 -0.04 3.06 2.64 1s5eA1 PHE 52 HD2 -0.34 0.08 -0.10 -0.04 7.28 6.88 1s5eA1 PHE 52 HE2 -0.06 -0.01 0.00 -0.04 7.38 7.27 1s5eA1 PHE 52 HZ 0.02 -0.04 0.00 -0.04 7.32 7.25 1s5eA1 VAL 53 H -0.06 0.12 0.08 -0.55 8.24 7.83 1s5eA1 VAL 53 HA 0.01 0.06 0.65 -0.75 4.13 4.10 1s5eA1 VAL 53 HB 0.03 0.10 0.12 -0.04 2.12 2.33 1s5eA1 VAL 53 HG13 0.05 -0.00 -0.04 -0.04 0.97 0.93 1s5eA1 VAL 53 HG23 -0.03 -0.03 -0.02 -0.04 0.95 0.82 1s5eA1 ARG 54 H 0.03 0.08 0.08 -0.55 8.46 8.10 1s5eA1 ARG 54 HA 0.11 0.02 0.16 -0.75 4.34 3.88 1s5eA1 ARG 54 HB2 -0.02 -0.09 0.10 -0.04 1.90 1.85 1s5eA1 ARG 54 HB3 -0.12 0.00 -0.09 -0.04 1.80 1.55 1s5eA1 ARG 54 HG2 -0.10 -0.02 -0.09 -0.04 1.67 1.42 1s5eA1 ARG 54 HG3 -0.09 -0.03 -0.08 -0.04 1.67 1.43 1s5eA1 ARG 54 HD2 -0.37 -0.10 -0.03 -0.04 3.22 2.68 1s5eA1 ARG 54 HD3 -0.17 0.27 -0.07 -0.04 3.22 3.20 1s5eA1 HIS 55 H 0.38 0.01 0.18 -0.55 8.41 8.43 1s5eA1 HIS 55 HA 0.21 0.28 0.73 -0.75 4.63 5.09 1s5eA1 HIS 55 HB2 0.07 0.01 0.23 -0.04 3.26 3.53 1s5eA1 HIS 55 HB3 0.15 0.18 -0.12 -0.04 3.20 3.37 1s5eA1 HIS 55 HD2 -0.01 0.24 0.02 -0.04 6.97 7.17 1s5eA1 HIS 55 HE1 -0.63 -0.00 -0.04 -0.04 7.75 7.03 1s5eA1 ASP 56 H 0.24 0.07 0.17 -0.55 8.40 8.34 1s5eA1 ASP 56 HA -0.10 0.11 0.88 -0.75 4.63 4.76 1s5eA1 ASP 56 HB2 0.05 -0.00 0.14 -0.04 2.71 2.86 1s5eA1 ASP 56 HB3 0.05 0.07 -0.03 -0.04 2.70 2.75 1s5eA1 ASP 57 H -0.00 0.16 0.18 -0.55 8.40 8.19 1s5eA1 ASP 57 HA 0.03 0.11 0.31 -0.75 4.63 4.32 1s5eA1 ASP 57 HB2 0.14 0.13 -0.25 -0.04 2.71 2.69 1s5eA1 ASP 57 HB3 0.09 -0.07 0.12 -0.04 2.70 2.80 1s5eA1 GLY 58 H -0.02 0.05 -0.29 -0.55 8.43 7.63 1s5eA1 GLY 58 HA2 -0.07 0.02 0.20 -0.51 4.01 3.65 1s5eA1 GLY 58 HA3 -0.06 0.10 0.16 -0.51 4.01 3.70 1s5eA1 TYR 59 H -0.03 0.31 -0.48 -0.55 8.29 7.54 1s5eA1 TYR 59 HA -0.16 0.26 0.93 -0.75 4.56 4.83 1s5eA1 TYR 59 HB2 -1.44 0.02 -0.18 -0.04 3.06 1.42 1s5eA1 TYR 59 HB3 -0.59 -0.07 -0.25 -0.04 2.98 2.04 1s5eA1 TYR 59 HD2 -0.09 0.09 -0.49 -0.04 7.15 6.62 1s5eA1 TYR 59 HE2 -0.10 -0.05 -0.20 -0.04 6.85 6.47 1s5eA1 VAL 60 H 0.03 0.39 0.20 -0.55 8.24 8.31 1s5eA1 VAL 60 HA 0.17 0.25 0.81 -0.75 4.13 4.61 1s5eA1 VAL 60 HB 0.18 0.08 0.08 -0.04 2.12 2.42 1s5eA1 VAL 60 HG13 0.05 0.01 -0.36 -0.04 0.97 0.63 1s5eA1 VAL 60 HG23 0.08 0.01 -0.17 -0.04 0.95 0.83 1s5eA1 SER 61 H 0.25 0.66 0.18 -0.55 8.46 9.00 1s5eA1 SER 61 HA 0.20 0.03 0.43 -0.75 4.49 4.40 1s5eA1 SER 61 HB2 0.26 -0.04 -0.05 -0.04 3.95 4.08 1s5eA1 SER 61 HB3 0.15 0.09 0.06 -0.04 3.93 4.20 1s5eA1 THR 62 H 0.11 0.42 0.38 -0.55 8.28 8.64 1s5eA1 THR 62 HA 0.11 0.14 0.76 -0.75 4.39 4.65 1s5eA1 THR 62 HB 0.10 -0.07 0.04 -0.04 4.32 4.34 1s5eA1 THR 62 HG23 0.07 0.03 -0.31 -0.04 1.22 0.97 1s5eA1 SER 63 H 0.15 0.77 0.43 -0.55 8.46 9.26 1s5eA1 SER 63 HA 0.09 0.27 0.95 -0.75 4.49 5.04 1s5eA1 SER 63 HB2 0.14 0.03 0.12 -0.04 3.95 4.20 1s5eA1 SER 63 HB3 0.08 -0.15 0.12 -0.04 3.93 3.93 1s5eA1 ILE 64 H 0.09 0.23 0.22 -0.55 8.25 8.24 1s5eA1 ILE 64 HA 0.15 0.23 0.69 -0.75 4.18 4.50 1s5eA1 ILE 64 HB 0.07 0.01 0.19 -0.04 1.89 2.11 1s5eA1 ILE 64 HG12 0.05 0.08 0.15 -0.04 1.49 1.74 1s5eA1 ILE 64 HG13 0.05 -0.07 -0.12 -0.04 1.21 1.02 1s5eA1 ILE 64 HG23 0.06 0.05 0.02 -0.04 0.93 1.02 1s5eA1 ILE 64 HD13 0.04 -0.00 0.02 -0.04 0.88 0.90 1s5eA1 SER 65 H 0.07 0.09 -0.08 -0.55 8.46 7.99 1s5eA1 SER 65 HA -0.11 0.28 0.46 -0.75 4.49 4.37 1s5eA1 SER 65 HB2 -0.13 -0.06 0.16 -0.04 3.95 3.88 1s5eA1 SER 65 HB3 -0.02 0.21 -0.06 -0.04 3.93 4.02 1s5eA1 LEU 66 H -0.76 0.24 0.09 -0.55 8.37 7.40 1s5eA1 LEU 66 HA -0.61 0.12 0.37 -0.75 4.35 3.48 1s5eA1 LEU 66 HB2 -0.71 0.09 0.04 -0.04 1.64 1.02 1s5eA1 LEU 66 HB3 -0.35 -0.03 0.11 -0.04 1.64 1.33 1s5eA1 LEU 66 HG -0.24 -0.02 -0.26 -0.04 1.64 1.07 1s5eA1 LEU 66 HD13 -0.13 0.00 -0.06 -0.04 0.93 0.70 1s5eA1 LEU 66 HD23 -0.36 0.03 -0.06 -0.04 0.89 0.45 1s5eA1 ARG 67 H -0.18 0.12 -0.08 -0.55 8.46 7.77 1s5eA1 ARG 67 HA -0.00 0.11 0.36 -0.75 4.34 4.05 1s5eA1 ARG 67 HB2 -0.06 0.03 0.09 -0.04 1.90 1.92 1s5eA1 ARG 67 HB3 -0.05 -0.03 0.04 -0.04 1.80 1.72 1s5eA1 SER 68 H -0.05 0.03 -0.29 -0.55 8.46 7.61 1s5eA1 SER 68 HA -0.00 0.09 0.41 -0.75 4.49 4.23 1s5eA1 SER 68 HB2 0.01 -0.10 0.12 -0.04 3.95 3.93 1s5eA1 SER 68 HB3 0.03 0.10 0.02 -0.04 3.93 4.04 1s5eA1 ALA 69 H 0.01 0.51 -0.22 -0.55 8.40 8.15 1s5eA1 ALA 69 HA 0.08 0.06 0.41 -0.75 4.34 4.13 1s5eA1 ALA 69 HB3 0.16 0.01 -0.07 -0.04 1.41 1.47 1s5eA1 HIS 70 H 0.12 0.64 -0.13 -0.55 8.41 8.50 1s5eA1 HIS 70 HA 0.11 0.02 0.49 -0.75 4.63 4.50 1s5eA1 HIS 70 HB2 -0.04 0.04 0.06 -0.04 3.26 3.28 1s5eA1 HIS 70 HB3 -0.03 0.06 0.14 -0.04 3.20 3.33 1s5eA1 HIS 70 HD2 0.15 -0.07 -0.02 -0.04 6.97 6.98 1s5eA1 HIS 70 HE1 -0.04 -0.03 0.05 -0.04 7.75 7.69 1s5eA1 LEU 71 H 0.03 0.68 -0.04 -0.55 8.37 8.50 1s5eA1 LEU 71 HA -0.10 0.02 0.35 -0.75 4.35 3.86 1s5eA1 LEU 71 HB2 -0.01 0.09 0.16 -0.04 1.64 1.83 1s5eA1 LEU 71 HB3 -0.03 -0.02 0.01 -0.04 1.64 1.56 1s5eA1 LEU 71 HG -0.07 0.06 0.06 -0.04 1.64 1.65 1s5eA1 LEU 71 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 1s5eA1 LEU 71 HD23 -0.10 -0.01 -0.01 -0.04 0.89 0.74 1s5eA1 VAL 72 H 0.03 0.50 -0.25 -0.55 8.24 7.97 1s5eA1 VAL 72 HA -0.02 0.05 0.50 -0.75 4.13 3.91 1s5eA1 VAL 72 HB 0.03 0.05 0.15 -0.04 2.12 2.31 1s5eA1 VAL 72 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.80 1s5eA1 VAL 72 HG23 0.01 0.04 0.04 -0.04 0.95 0.99 1s5eA1 GLY 73 H 0.07 0.56 -0.19 -0.55 8.43 8.33 1s5eA1 GLY 73 HA2 -0.21 -0.03 0.38 -0.51 4.01 3.64 1s5eA1 GLY 73 HA3 -0.00 0.04 0.30 -0.51 4.01 3.84 1s5eA1 GLN 74 H 0.04 0.59 -0.26 -0.55 8.47 8.29 1s5eA1 GLN 74 HA 0.05 -0.00 0.27 -0.75 4.36 3.92 1s5eA1 GLN 74 HB2 -0.06 0.09 0.08 -0.04 2.15 2.22 1s5eA1 GLN 74 HB3 -0.03 -0.04 -0.01 -0.04 2.02 1.90 1s5eA1 GLN 74 HG2 -0.05 0.10 -0.06 -0.04 2.40 2.35 1s5eA1 GLN 74 HG3 -0.17 -0.04 -0.04 -0.04 2.39 2.10 1s5eA1 GLN 74 HE21 0.10 -0.06 -0.07 -0.04 6.97 6.89 1s5eA1 GLN 74 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1s5eA1 THR 75 H -0.04 0.31 -0.35 -0.55 8.28 7.66 1s5eA1 THR 75 HA -0.03 0.04 0.58 -0.75 4.39 4.22 1s5eA1 THR 75 HB -0.04 0.08 0.17 -0.04 4.32 4.49 1s5eA1 THR 75 HG23 -0.03 -0.02 -0.01 -0.04 1.22 1.12 1s5eA1 ILE 76 H -0.08 0.44 -0.06 -0.55 8.25 8.00 1s5eA1 ILE 76 HA -0.06 0.17 0.52 -0.75 4.18 4.07 1s5eA1 ILE 76 HB -0.10 -0.02 -0.07 -0.04 1.89 1.67 1s5eA1 ILE 76 HG12 -0.05 0.07 0.02 -0.04 1.49 1.49 1s5eA1 ILE 76 HG13 -0.05 -0.07 -0.09 -0.04 1.21 0.97 1s5eA1 ILE 76 HG23 -0.06 0.04 -0.53 -0.04 0.93 0.34 1s5eA1 ILE 76 HD13 -0.04 0.04 -0.18 -0.04 0.88 0.65 1s5eA1 LEU 77 H -0.19 0.51 0.04 -0.55 8.37 8.18 1s5eA1 LEU 77 HA -0.10 0.29 0.80 -0.75 4.35 4.59 1s5eA1 LEU 77 HB2 -0.81 0.07 0.02 -0.04 1.64 0.88 1s5eA1 LEU 77 HB3 -0.29 -0.09 0.10 -0.04 1.64 1.32 1s5eA1 LEU 77 HG -0.29 -0.04 -0.17 -0.04 1.64 1.11 1s5eA1 LEU 77 HD13 -0.50 -0.02 -0.23 -0.04 0.93 0.14 1s5eA1 LEU 77 HD23 -0.22 0.03 -0.12 -0.04 0.89 0.53 1s5eA1 SER 78 H -0.08 0.17 -0.51 -0.55 8.46 7.49 1s5eA1 GLY 79 H 0.01 0.08 0.08 -0.55 8.43 8.06 1s5eA1 GLY 79 HA2 -0.02 -0.08 0.26 -0.51 4.01 3.66 1s5eA1 GLY 79 HA3 -0.09 0.18 0.63 -0.51 4.01 4.22 1s5eA1 HIS 80 H 0.01 0.54 -0.14 -0.55 8.41 8.28 1s5eA1 HIS 80 HA -0.04 0.08 0.44 -0.75 4.63 4.36 1s5eA1 HIS 80 HB2 -0.02 0.16 0.12 -0.04 3.26 3.48 1s5eA1 HIS 80 HB3 0.01 0.10 0.01 -0.04 3.20 3.27 1s5eA1 HIS 80 HD2 -0.19 0.02 0.03 -0.04 6.97 6.78 1s5eA1 HIS 80 HE1 -0.03 -0.05 0.06 -0.04 7.75 7.68 1s5eA1 SER 81 H -0.06 0.19 0.02 -0.55 8.46 8.07 1s5eA1 SER 81 HA -0.57 0.02 0.49 -0.75 4.49 3.67 1s5eA1 SER 81 HB2 -1.05 -0.02 0.08 -0.04 3.95 2.92 1s5eA1 SER 81 HB3 -0.36 0.03 0.11 -0.04 3.93 3.66 1s5eA1 THR 82 H -0.07 0.13 -0.15 -0.55 8.28 7.63 1s5eA1 THR 82 HA -0.20 0.39 0.99 -0.75 4.39 4.81 1s5eA1 THR 82 HB -0.05 -0.05 0.11 -0.04 4.32 4.29 1s5eA1 THR 82 HG23 -0.27 -0.01 -0.10 -0.04 1.22 0.81 1s5eA1 TYR 83 H -0.45 0.53 0.30 -0.55 8.29 8.12 1s5eA1 TYR 83 HA -0.22 0.19 0.39 -0.75 4.56 4.16 1s5eA1 TYR 83 HB2 -0.09 -0.02 -0.03 -0.04 3.06 2.89 1s5eA1 TYR 83 HB3 -0.12 0.09 0.01 -0.04 2.98 2.92 1s5eA1 TYR 83 HD2 -0.02 0.12 -0.22 -0.04 7.15 6.98 1s5eA1 TYR 83 HE2 0.03 -0.03 -0.21 -0.04 6.85 6.60 1s5eA1 TYR 84 H 0.29 0.58 0.28 -0.55 8.29 8.90 1s5eA1 TYR 84 HA -0.09 0.27 1.08 -0.75 4.56 5.07 1s5eA1 TYR 84 HB2 -0.13 0.16 0.08 -0.04 3.06 3.12 1s5eA1 TYR 84 HB3 -0.59 -0.03 -0.04 -0.04 2.98 2.28 1s5eA1 TYR 84 HD2 -0.06 0.12 -0.24 -0.04 7.15 6.94 1s5eA1 TYR 84 HE2 -0.07 0.01 -0.10 -0.04 6.85 6.65 1s5eA1 ILE 85 H 0.11 0.58 0.25 -0.55 8.25 8.65 1s5eA1 ILE 85 HA 0.25 0.29 0.94 -0.75 4.18 4.89 1s5eA1 ILE 85 HB 0.19 -0.06 0.10 -0.04 1.89 2.08 1s5eA1 ILE 85 HG12 0.26 0.02 -0.16 -0.04 1.49 1.58 1s5eA1 ILE 85 HG13 0.11 -0.03 -0.40 -0.04 1.21 0.85 1s5eA1 ILE 85 HG23 0.27 -0.02 -0.28 -0.04 0.93 0.86 1s5eA1 ILE 85 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.64 1s5eA1 TYR 86 H 0.38 0.71 0.21 -0.55 8.29 9.04 1s5eA1 TYR 86 HA 0.30 0.15 0.90 -0.75 4.56 5.16 1s5eA1 TYR 86 HB2 0.12 0.03 0.13 -0.04 3.06 3.31 1s5eA1 TYR 86 HB3 0.13 0.04 -0.03 -0.04 2.98 3.08 1s5eA1 TYR 86 HD2 0.21 0.10 -0.05 -0.04 7.15 7.37 1s5eA1 TYR 86 HE2 -0.37 0.04 -0.08 -0.04 6.85 6.40 1s5eA1 VAL 87 H 0.20 0.65 0.33 -0.55 8.24 8.88 1s5eA1 VAL 87 HA -0.18 0.23 0.88 -0.75 4.13 4.31 1s5eA1 VAL 87 HB 0.08 -0.10 0.08 -0.04 2.12 2.14 1s5eA1 VAL 87 HG13 -0.27 0.01 -0.13 -0.04 0.97 0.53 1s5eA1 VAL 87 HG23 0.23 -0.00 -0.16 -0.04 0.95 0.98 1s5eA1 ILE 88 H -0.29 0.70 0.35 -0.55 8.25 8.47 1s5eA1 ILE 88 HA -0.06 0.14 0.87 -0.75 4.18 4.37 1s5eA1 ILE 88 HB -0.06 -0.07 -0.12 -0.04 1.89 1.59 1s5eA1 ILE 88 HG12 0.02 0.03 -0.26 -0.04 1.49 1.24 1s5eA1 ILE 88 HG13 0.07 -0.14 -0.80 -0.04 1.21 0.30 1s5eA1 ILE 88 HG23 -0.04 0.06 -0.24 -0.04 0.93 0.67 1s5eA1 ILE 88 HD13 0.08 -0.00 -0.25 -0.04 0.88 0.67 1s5eA1 ALA 89 H -0.08 0.64 0.32 -0.55 8.40 8.73 1s5eA1 ALA 89 HA -0.04 0.17 0.69 -0.75 4.34 4.41 1s5eA1 ALA 89 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 1s5eA1 THR 90 H 0.01 0.39 0.16 -0.55 8.28 8.29 1s5eA1 THR 90 HA 0.00 0.01 0.62 -0.75 4.39 4.27 1s5eA1 THR 90 HB 0.00 -0.17 -0.16 -0.04 4.32 3.95 1s5eA1 THR 90 HG23 -0.00 -0.01 -0.17 -0.04 1.22 1.00 1s5eA1 ALA 91 H 0.01 0.20 0.04 -0.55 8.40 8.10 1s5eA1 ALA 91 HA 0.07 0.20 0.37 -0.75 4.34 4.23 1s5eA1 ALA 91 HB3 0.29 0.02 -0.12 -0.04 1.41 1.56 1s5eA1 PRO 92 HA -0.10 0.00 0.32 -0.51 4.44 4.15 1s5eA1 PRO 92 HB2 0.09 0.01 0.08 -0.04 2.28 2.43 1s5eA1 PRO 92 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 1s5eA1 PRO 92 HG2 0.06 0.01 0.08 -0.04 2.03 2.14 1s5eA1 PRO 92 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 1s5eA1 PRO 92 HD2 0.25 0.07 0.13 -0.04 3.68 4.09 1s5eA1 PRO 92 HD3 0.05 0.16 0.23 -0.04 3.65 4.05 1s5eA1 ASN 93 H -0.24 0.09 -0.65 -0.55 8.53 7.18 1s5eA1 ASN 93 HA -0.05 0.20 0.87 -0.75 4.76 5.02 1s5eA1 ASN 93 HB2 -0.25 0.12 0.18 -0.04 2.88 2.88 1s5eA1 ASN 93 HB3 -1.61 -0.01 0.04 -0.04 2.79 1.17 1s5eA1 ASN 93 HD21 0.02 -0.05 -0.05 -0.04 7.03 6.91 1s5eA1 ASN 93 HD22 -0.03 0.14 -0.03 -0.04 7.74 7.78 1s5eA1 MET 94 H -0.23 0.29 0.04 -0.55 8.47 8.02 1s5eA1 MET 94 HA -0.01 0.25 0.57 -0.75 4.52 4.57 1s5eA1 MET 94 HB2 -0.09 0.01 0.17 -0.04 2.15 2.21 1s5eA1 MET 94 HB3 -0.03 -0.06 -0.17 -0.04 2.03 1.73 1s5eA1 MET 94 HG2 -0.04 -0.02 -0.12 -0.04 2.63 2.41 1s5eA1 MET 94 HG3 -0.02 -0.01 -0.05 -0.04 2.56 2.44 1s5eA1 MET 94 HE3 -0.00 0.03 -0.19 -0.04 2.10 1.90 1s5eA1 PHE 95 H 0.19 0.66 0.29 -0.55 8.34 8.93 1s5eA1 PHE 95 HA 0.00 0.19 0.91 -0.75 4.62 4.97 1s5eA1 PHE 95 HB2 0.02 0.03 0.04 -0.04 3.15 3.20 1s5eA1 PHE 95 HB3 -0.02 -0.03 -0.18 -0.04 3.06 2.79 1s5eA1 PHE 95 HD2 0.01 0.01 -0.13 -0.04 7.28 7.13 1s5eA1 PHE 95 HE2 -0.29 -0.01 -0.31 -0.04 7.38 6.74 1s5eA1 PHE 95 HZ -0.63 0.08 -0.12 -0.04 7.32 6.60 1s5eA1 ASN 96 H 0.08 0.24 0.07 -0.55 8.53 8.38 1s5eA1 ASN 96 HA 0.08 0.19 0.71 -0.75 4.76 4.98 1s5eA1 ASN 96 HB2 0.04 0.11 0.10 -0.04 2.88 3.09 1s5eA1 ASN 96 HB3 0.06 -0.05 0.19 -0.04 2.79 2.95 1s5eA1 ASN 96 HD21 0.05 0.03 -0.02 -0.04 7.03 7.04 1s5eA1 ASN 96 HD22 0.04 0.06 -0.00 -0.04 7.74 7.80 1s5eA1 VAL 97 H 0.08 0.63 0.30 -0.55 8.24 8.71 1s5eA1 VAL 97 HA 0.06 0.05 0.18 -0.75 4.13 3.67 1s5eA1 VAL 97 HB 0.06 -0.02 0.11 -0.04 2.12 2.23 1s5eA1 VAL 97 HG13 0.02 0.01 -0.14 -0.04 0.97 0.81 1s5eA1 VAL 97 HG23 0.05 0.04 -0.09 -0.04 0.95 0.92 1s5eA1 ASN 98 H 0.07 0.16 -0.08 -0.55 8.53 8.13 1s5eA1 ASN 98 HA 0.09 0.12 0.36 -0.75 4.76 4.58 1s5eA1 ASN 98 HB2 0.07 -0.04 0.03 -0.04 2.88 2.90 1s5eA1 ASN 98 HB3 0.07 0.06 -0.03 -0.04 2.79 2.84 1s5eA1 ASN 98 HD21 0.05 0.40 0.23 -0.04 7.03 7.66 1s5eA1 ASN 98 HD22 0.05 -0.01 0.05 -0.04 7.74 7.79 1s5eA1 ASP 99 H 0.09 0.09 -0.35 -0.55 8.40 7.69 1s5eA1 ASP 99 HA 0.12 0.09 0.50 -0.75 4.63 4.59 1s5eA1 ASP 99 HB2 0.08 0.13 0.14 -0.04 2.71 3.03 1s5eA1 ASP 99 HB3 0.08 -0.05 0.00 -0.04 2.70 2.70 1s5eA1 VAL 100 H 0.14 0.43 -0.11 -0.55 8.24 8.15 1s5eA1 VAL 100 HA 0.27 0.02 0.24 -0.75 4.13 3.91 1s5eA1 VAL 100 HB 0.06 0.04 -0.02 -0.04 2.12 2.16 1s5eA1 VAL 100 HG13 0.01 -0.00 -0.35 -0.04 0.97 0.59 1s5eA1 VAL 100 HG23 0.06 0.00 -0.08 -0.04 0.95 0.90 1s5eA1 LEU 101 H 0.19 0.62 -0.08 -0.55 8.37 8.56 1s5eA1 LEU 101 HA 0.33 0.12 0.61 -0.75 4.35 4.66 1s5eA1 LEU 101 HB2 0.15 0.06 -0.13 -0.04 1.64 1.68 1s5eA1 LEU 101 HB3 0.22 -0.05 -0.28 -0.04 1.64 1.49 1s5eA1 LEU 101 HG -0.00 -0.00 -0.08 -0.04 1.64 1.51 1s5eA1 LEU 101 HD13 0.02 0.00 -0.12 -0.04 0.93 0.80 1s5eA1 LEU 101 HD23 -0.38 0.01 -0.20 -0.04 0.89 0.28 1s5eA1 GLY 102 H 0.34 0.23 -0.53 -0.55 8.43 7.93 1s5eA1 GLY 102 HA2 0.21 0.18 0.35 -0.51 4.01 4.24 1s5eA1 GLY 102 HA3 0.48 -0.06 0.31 -0.51 4.01 4.24 1s5eA1 ALA 103 H 0.06 0.14 0.22 -0.55 8.40 8.28 1s5eA1 ALA 103 HA -0.09 0.08 0.35 -0.75 4.34 3.93 1s5eA1 ALA 103 HB3 -0.34 -0.00 0.13 -0.04 1.41 1.16 1s5eA1 TYR 104 H -0.08 0.35 -0.25 -0.55 8.29 7.76 1s5eA1 TYR 104 HA 0.06 0.15 0.64 -0.75 4.56 4.66 1s5eA1 TYR 104 HB2 0.08 0.13 0.05 -0.04 3.06 3.28 1s5eA1 TYR 104 HB3 0.16 -0.05 0.10 -0.04 2.98 3.15 1s5eA1 TYR 104 HD2 -0.31 0.13 -0.02 -0.04 7.15 6.90 1s5eA1 TYR 104 HE2 -0.23 0.02 -0.04 -0.04 6.85 6.56 1s5eA1 SER 105 H 0.10 0.48 -0.54 -0.55 8.46 7.96 1s5eA1 SER 105 HA 0.09 0.04 0.39 -0.75 4.49 4.26 1s5eA1 SER 105 HB2 0.10 0.08 -0.04 -0.04 3.95 4.05 1s5eA1 SER 105 HB3 0.05 -0.00 0.01 -0.04 3.93 3.95 1s5eA1 PRO 106 HA -0.13 0.12 0.37 -0.51 4.44 4.29 1s5eA1 PRO 106 HB2 -0.46 0.04 -0.04 -0.04 2.28 1.78 1s5eA1 PRO 106 HB3 -0.17 0.02 0.06 -0.04 2.02 1.89 1s5eA1 PRO 106 HG2 0.04 0.17 -0.11 -0.04 2.03 2.08 1s5eA1 PRO 106 HG3 -0.13 0.03 -0.20 -0.04 2.03 1.68 1s5eA1 PRO 106 HD2 0.01 -0.04 0.10 -0.04 3.68 3.71 1s5eA1 PRO 106 HD3 0.01 0.27 0.22 -0.04 3.65 4.11 1s5eA1 HIS 107 H 0.03 0.08 -0.25 -0.55 8.41 7.72 1s5eA1 HIS 107 HA -0.00 0.24 0.85 -0.75 4.63 4.96 1s5eA1 HIS 107 HB2 -0.02 -0.03 0.16 -0.04 3.26 3.34 1s5eA1 HIS 107 HB3 -0.01 -0.07 0.13 -0.04 3.20 3.20 1s5eA1 HIS 107 HD2 -0.07 0.19 -0.02 -0.04 6.97 7.03 1s5eA1 HIS 107 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.63 1s5eA1 PRO 108 HA 0.05 -0.02 0.19 -0.51 4.44 4.15 1s5eA1 PRO 108 HB2 0.02 0.01 -0.04 -0.04 2.28 2.23 1s5eA1 PRO 108 HB3 0.03 0.09 0.03 -0.04 2.02 2.13 1s5eA1 PRO 108 HG2 0.01 -0.03 0.01 -0.04 2.03 1.98 1s5eA1 PRO 108 HG3 -0.00 0.17 -0.00 -0.04 2.03 2.16 1s5eA1 PRO 108 HD2 -0.01 0.13 -0.02 -0.04 3.68 3.74 1s5eA1 PRO 108 HD3 -0.03 0.41 -0.41 -0.04 3.65 3.59 1s5eA1 ASP 109 H 0.04 0.18 -0.20 -0.55 8.40 7.88 1s5eA1 ASP 109 HA 0.03 0.09 0.48 -0.75 4.63 4.47 1s5eA1 ASP 109 HB2 0.04 0.03 -0.05 -0.04 2.71 2.68 1s5eA1 ASP 109 HB3 0.02 0.01 0.03 -0.04 2.70 2.73 1s5eA1 GLU 110 H 0.06 0.39 -0.33 -0.55 8.60 8.18 1s5eA1 GLU 110 HA 0.03 0.08 0.53 -0.75 4.29 4.17 1s5eA1 GLU 110 HB2 0.05 0.14 0.10 -0.04 2.09 2.34 1s5eA1 GLU 110 HB3 0.02 -0.03 0.05 -0.04 1.99 1.98 1s5eA1 GLU 110 HG2 0.07 -0.04 0.00 -0.04 2.34 2.33 1s5eA1 GLU 110 HG3 -0.04 0.03 0.03 -0.04 2.34 2.31 1s5eA1 GLN 111 H 0.05 0.31 -0.33 -0.55 8.47 7.95 1s5eA1 GLN 111 HA 0.05 -0.03 0.32 -0.75 4.36 3.94 1s5eA1 GLN 111 HB2 0.04 0.03 0.00 -0.04 2.15 2.19 1s5eA1 GLN 111 HB3 0.04 -0.06 0.15 -0.04 2.02 2.11 1s5eA1 GLN 111 HG2 0.04 -0.00 0.04 -0.04 2.40 2.43 1s5eA1 GLN 111 HG3 0.03 0.12 -0.20 -0.04 2.39 2.30 1s5eA1 GLN 111 HE21 0.02 -0.06 -0.01 -0.04 6.97 6.88 1s5eA1 GLN 111 HE22 0.03 0.03 -0.07 -0.04 7.69 7.64 1s5eA1 GLU 112 H 0.06 0.01 -0.08 -0.55 8.60 8.04 1s5eA1 GLU 112 HA 0.07 0.32 0.59 -0.75 4.29 4.51 1s5eA1 GLU 112 HB2 0.05 -0.11 0.04 -0.04 2.09 2.03 1s5eA1 GLU 112 HB3 0.07 0.02 -0.03 -0.04 1.99 2.01 1s5eA1 GLU 112 HG2 0.05 0.11 -0.07 -0.04 2.34 2.39 1s5eA1 GLU 112 HG3 0.04 -0.09 -0.18 -0.04 2.34 2.06 1s5eA1 VAL 113 H 0.09 0.60 0.30 -0.55 8.24 8.68 1s5eA1 VAL 113 HA 0.09 0.17 0.93 -0.75 4.13 4.56 1s5eA1 VAL 113 HB 0.07 0.01 -0.00 -0.04 2.12 2.16 1s5eA1 VAL 113 HG13 0.04 -0.01 -0.33 -0.04 0.97 0.64 1s5eA1 VAL 113 HG23 0.06 -0.00 -0.20 -0.04 0.95 0.76 1s5eA1 SER 114 H 0.15 0.59 0.28 -0.55 8.46 8.93 1s5eA1 SER 114 HA 0.16 0.35 0.99 -0.75 4.49 5.23 1s5eA1 SER 114 HB2 0.12 -0.02 -0.03 -0.04 3.95 3.97 1s5eA1 SER 114 HB3 0.14 0.02 -0.26 -0.04 3.93 3.78 1s5eA1 ALA 115 H 0.13 0.62 0.23 -0.55 8.40 8.83 1s5eA1 ALA 115 HA 0.09 0.27 0.72 -0.75 4.34 4.68 1s5eA1 ALA 115 HB3 0.03 0.03 -0.12 -0.04 1.41 1.30 1s5eA1 LEU 116 H 0.09 0.69 0.34 -0.55 8.37 8.94 1s5eA1 LEU 116 HA -0.90 0.04 0.67 -0.75 4.35 3.40 1s5eA1 LEU 116 HB2 -0.51 -0.07 0.07 -0.04 1.64 1.09 1s5eA1 LEU 116 HB3 0.03 0.09 0.24 -0.04 1.64 1.95 1s5eA1 LEU 116 HG 0.05 -0.02 -0.01 -0.04 1.64 1.63 1s5eA1 LEU 116 HD13 -0.14 0.03 -0.20 -0.04 0.93 0.58 1s5eA1 LEU 116 HD23 -0.41 -0.01 0.01 -0.04 0.89 0.44 1s5eA1 GLY 117 H -0.31 0.69 0.47 -0.55 8.43 8.73 1s5eA1 GLY 117 HA2 -0.07 -0.01 0.34 -0.51 4.01 3.76 1s5eA1 GLY 117 HA3 0.02 0.07 0.62 -0.51 4.01 4.21 1s5eA1 GLY 118 H -0.02 0.25 -0.27 -0.55 8.43 7.84 1s5eA1 GLY 118 HA2 0.02 -0.03 0.23 -0.51 4.01 3.72 1s5eA1 GLY 118 HA3 0.06 0.16 0.62 -0.51 4.01 4.34 1s5eA1 ILE 119 H -0.04 0.64 0.11 -0.55 8.25 8.40 1s5eA1 ILE 119 HA -0.08 0.20 0.69 -0.75 4.18 4.23 1s5eA1 ILE 119 HB -0.06 -0.13 0.12 -0.04 1.89 1.78 1s5eA1 ILE 119 HG12 -0.01 0.04 -0.20 -0.04 1.49 1.28 1s5eA1 ILE 119 HG13 0.00 -0.08 -0.25 -0.04 1.21 0.84 1s5eA1 ILE 119 HG23 -0.06 0.03 -0.23 -0.04 0.93 0.63 1s5eA1 ILE 119 HD13 0.02 0.00 -0.17 -0.04 0.88 0.69 1s5eA1 PRO 120 HA -0.55 0.39 0.57 -0.51 4.44 4.35 1s5eA1 PRO 120 HB2 -0.12 -0.18 -0.05 -0.04 2.28 1.89 1s5eA1 PRO 120 HB3 -0.70 0.07 0.09 -0.04 2.02 1.44 1s5eA1 PRO 120 HG2 0.08 -0.02 0.01 -0.04 2.03 2.05 1s5eA1 PRO 120 HG3 -0.33 0.11 -0.01 -0.04 2.03 1.76 1s5eA1 PRO 120 HD2 -0.07 0.05 0.15 -0.04 3.68 3.77 1s5eA1 PRO 120 HD3 -0.21 0.45 0.02 -0.04 3.65 3.87 1s5eA1 TYR 121 H 0.01 0.57 0.04 -0.55 8.29 8.36 1s5eA1 TYR 121 HA -0.02 0.04 0.22 -0.75 4.56 4.05 1s5eA1 TYR 121 HB2 -0.01 0.02 -0.27 -0.04 3.06 2.76 1s5eA1 TYR 121 HB3 0.04 -0.01 -0.01 -0.04 2.98 2.95 1s5eA1 TYR 121 HD2 0.07 0.03 -0.17 -0.04 7.15 7.05 1s5eA1 TYR 121 HE2 0.12 0.00 -0.06 -0.04 6.85 6.87 1s5eA1 SER 122 H 0.12 0.08 -0.27 -0.55 8.46 7.85 1s5eA1 SER 122 HA 0.05 0.23 0.11 -0.75 4.49 4.13 1s5eA1 SER 122 HB2 0.21 0.01 0.07 -0.04 3.95 4.20 1s5eA1 SER 122 HB3 0.14 -0.00 0.07 -0.04 3.93 4.09 1s5eA1 GLN 123 H -0.08 0.39 -0.50 -0.55 8.47 7.74 1s5eA1 GLN 123 HA -0.95 0.07 0.48 -0.75 4.36 3.20 1s5eA1 GLN 123 HB2 -0.29 -0.07 -0.04 -0.04 2.15 1.71 1s5eA1 GLN 123 HB3 -0.16 0.15 -0.04 -0.04 2.02 1.92 1s5eA1 GLN 123 HG2 -0.19 -0.05 0.04 -0.04 2.40 2.15 1s5eA1 GLN 123 HG3 -0.59 -0.01 -0.06 -0.04 2.39 1.70 1s5eA1 GLN 123 HE21 0.01 -0.14 -0.12 -0.04 6.97 6.68 1s5eA1 GLN 123 HE22 -0.02 0.56 -0.07 -0.04 7.69 8.12 1s5eA1 ILE 124 H -0.04 0.39 -0.50 -0.55 8.25 7.55 1s5eA1 ILE 124 HA -0.00 0.10 0.83 -0.75 4.18 4.36 1s5eA1 ILE 124 HB 0.03 0.11 0.09 -0.04 1.89 2.08 1s5eA1 ILE 124 HG12 0.03 -0.00 -0.18 -0.04 1.49 1.30 1s5eA1 ILE 124 HG13 -0.02 0.10 -0.23 -0.04 1.21 1.01 1s5eA1 ILE 124 HG23 0.39 -0.03 -0.11 -0.04 0.93 1.13 1s5eA1 ILE 124 HD13 -0.02 -0.04 -0.14 -0.04 0.88 0.64 1s5eA1 TYR 125 H -0.09 0.48 0.37 -0.55 8.29 8.50 1s5eA1 TYR 125 HA -1.25 0.03 0.45 -0.75 4.56 3.04 1s5eA1 TYR 125 HB2 -0.66 0.02 -0.03 -0.04 3.06 2.35 1s5eA1 TYR 125 HB3 -0.35 0.04 -0.01 -0.04 2.98 2.61 1s5eA1 TYR 125 HD2 -0.74 -0.01 -0.14 -0.04 7.15 6.22 1s5eA1 TYR 125 HE2 -0.11 -0.03 -0.08 -0.04 6.85 6.59 1s5eA1 GLY 126 H -0.02 0.42 0.18 -0.55 8.43 8.46 1s5eA1 GLY 126 HA2 -0.93 0.03 0.48 -0.51 4.01 3.08 1s5eA1 GLY 126 HA3 -0.60 0.08 0.35 -0.51 4.01 3.34 1s5eA1 TRP 127 H -0.74 0.57 0.32 -0.55 7.97 7.57 1s5eA1 TRP 127 HA -0.12 0.20 0.91 -0.75 4.62 4.86 1s5eA1 TRP 127 HB2 -0.29 0.06 -0.10 -0.04 3.23 2.86 1s5eA1 TRP 127 HB3 -0.48 0.05 -0.10 -0.04 3.23 2.66 1s5eA1 TRP 127 HD1 -0.00 -0.02 -0.16 -0.04 7.22 7.01 1s5eA1 TRP 127 HE1 -0.21 -0.02 -0.05 -0.04 10.20 9.88 1s5eA1 TRP 127 HE3 0.15 0.11 -0.33 -0.04 7.59 7.47 1s5eA1 TRP 127 HZ2 -0.02 -0.01 -0.09 -0.04 7.44 7.28 1s5eA1 TRP 127 HZ3 -0.04 0.08 -0.13 -0.04 7.13 7.00 1s5eA1 TRP 127 HH2 0.06 -0.04 -0.06 -0.04 7.19 7.11 1s5eA1 TYR 128 H 0.26 0.57 0.32 -0.55 8.29 8.90 1s5eA1 TYR 128 HA 0.13 0.22 0.98 -0.75 4.56 5.13 1s5eA1 TYR 128 HB2 -0.00 -0.10 0.10 -0.04 3.06 3.02 1s5eA1 TYR 128 HB3 -0.04 0.13 0.02 -0.04 2.98 3.05 1s5eA1 TYR 128 HD2 0.03 0.16 -0.14 -0.04 7.15 7.16 1s5eA1 TYR 128 HE2 0.06 0.05 -0.15 -0.04 6.85 6.77 1s5eA1 ARG 129 H 0.24 0.19 0.20 -0.55 8.46 8.54 1s5eA1 ARG 129 HA -0.27 0.24 0.93 -0.75 4.34 4.48 1s5eA1 ARG 129 HB2 0.19 -0.01 0.12 -0.04 1.90 2.16 1s5eA1 ARG 129 HB3 0.01 -0.05 0.08 -0.04 1.80 1.79 1s5eA1 ARG 129 HG2 -0.32 0.06 -0.03 -0.04 1.67 1.34 1s5eA1 ARG 129 HG3 -0.42 0.02 0.01 -0.04 1.67 1.24 1s5eA1 ARG 129 HD2 -0.09 0.00 -0.03 -0.04 3.22 3.06 1s5eA1 ARG 129 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 1s5eA1 VAL 130 H -0.51 0.87 0.33 -0.55 8.24 8.38 1s5eA1 VAL 130 HA -0.25 0.25 0.89 -0.75 4.13 4.27 1s5eA1 VAL 130 HB -1.46 -0.04 -0.08 -0.04 2.12 0.51 1s5eA1 VAL 130 HG13 -0.31 -0.03 -0.55 -0.04 0.97 0.04 1s5eA1 VAL 130 HG23 -0.44 0.00 -0.36 -0.04 0.95 0.11 1s5eA1 HIS 131 H -0.04 0.63 0.12 -0.55 8.41 8.58 1s5eA1 HIS 131 HA -0.26 0.39 1.13 -0.75 4.63 5.14 1s5eA1 HIS 131 HB2 -0.10 -0.06 -0.03 -0.04 3.26 3.03 1s5eA1 HIS 131 HB3 -0.01 0.00 0.12 -0.04 3.20 3.27 1s5eA1 HIS 131 HD2 0.18 -0.01 -0.06 -0.04 6.97 7.03 1s5eA1 HIS 131 HE1 -0.07 -0.03 -0.03 -0.04 7.75 7.57 1s5eA1 PHE 132 H -0.76 0.74 0.33 -0.55 8.34 8.09 1s5eA1 PHE 132 HA -0.09 0.05 0.36 -0.75 4.62 4.19 1s5eA1 PHE 132 HB2 -0.11 0.06 0.04 -0.04 3.15 3.09 1s5eA1 PHE 132 HB3 -0.07 0.00 0.22 -0.04 3.06 3.17 1s5eA1 PHE 132 HD2 -0.24 0.00 -0.01 -0.04 7.28 6.99 1s5eA1 PHE 132 HE2 -0.09 -0.01 0.02 -0.04 7.38 7.26 1s5eA1 PHE 132 HZ -0.06 -0.01 0.02 -0.04 7.32 7.24 1s5eA1 GLY 133 H -0.01 0.15 -0.42 -0.55 8.43 7.61 1s5eA1 GLY 133 HA2 0.17 0.01 0.12 -0.51 4.01 3.80 1s5eA1 GLY 133 HA3 0.12 0.10 0.27 -0.51 4.01 3.99 1s5eA1 VAL 134 H 0.06 0.58 -0.71 -0.55 8.24 7.62 1s5eA1 VAL 134 HA 0.08 0.09 0.75 -0.75 4.13 4.30 1s5eA1 VAL 134 HB 0.08 0.10 0.14 -0.04 2.12 2.39 1s5eA1 VAL 134 HG13 0.03 -0.02 -0.20 -0.04 0.97 0.74 1s5eA1 VAL 134 HG23 0.07 0.04 -0.03 -0.04 0.95 0.98 1s5eA1 LEU 135 H -0.04 0.17 0.10 -0.55 8.37 8.05 1s5eA1 LEU 135 HA -0.22 0.09 0.54 -0.75 4.35 4.01 1s5eA1 LEU 135 HB2 -0.21 -0.04 0.13 -0.04 1.64 1.48 1s5eA1 LEU 135 HB3 -0.22 0.06 -0.11 -0.04 1.64 1.33 1s5eA1 LEU 135 HG -0.85 -0.02 -0.06 -0.04 1.64 0.66 1s5eA1 LEU 135 HD13 -0.40 -0.01 -0.07 -0.04 0.93 0.40 1s5eA1 LEU 135 HD23 -0.40 0.04 -0.09 -0.04 0.89 0.40 1s5eA1 ASP 136 H -0.05 0.60 0.41 -0.55 8.40 8.81 1s5eA1 ASP 136 HA 0.00 0.01 0.66 -0.75 4.63 4.55 1s5eA1 ASP 136 HB2 0.03 0.22 0.31 -0.04 2.71 3.24 1s5eA1 ASP 136 HB3 0.07 -0.02 0.08 -0.04 2.70 2.79 1s5eA1 GLU 137 H 0.01 0.11 0.16 -0.55 8.60 8.33 1s5eA1 GLN 138 H 0.00 -0.00 -0.27 -0.55 8.47 7.65 1s5eA1 LEU 139 H -0.15 0.15 0.18 -0.55 8.37 8.00 1s5eA1 LEU 139 HA -0.68 0.13 0.64 -0.75 4.35 3.69 1s5eA1 LEU 139 HB2 -0.38 0.03 0.04 -0.04 1.64 1.29 1s5eA1 LEU 139 HB3 -0.22 -0.03 0.12 -0.04 1.64 1.48 1s5eA1 LEU 139 HG -0.30 -0.00 -0.29 -0.04 1.64 1.00 1s5eA1 LEU 139 HD13 -0.66 0.01 -0.21 -0.04 0.93 0.03 1s5eA1 LEU 139 HD23 0.05 -0.00 -0.10 -0.04 0.89 0.80 1s5eA1 HIS 140 H -0.40 0.67 0.29 -0.55 8.41 8.43 1s5eA1 HIS 140 HA -0.32 0.07 0.75 -0.75 4.63 4.38 1s5eA1 HIS 140 HB2 -0.94 0.02 0.23 -0.04 3.26 2.54 1s5eA1 HIS 140 HB3 -0.42 0.01 0.02 -0.04 3.20 2.76 1s5eA1 HIS 140 HD2 -0.02 0.00 -0.01 -0.04 6.97 6.90 1s5eA1 HIS 140 HE1 0.09 -0.08 0.04 -0.04 7.75 7.76 1s5eA1 ARG 141 H -0.34 0.13 0.16 -0.55 8.46 7.85 1s5eA1 ARG 141 HA -0.71 0.17 0.59 -0.75 4.34 3.63 1s5eA1 ARG 141 HB2 -0.29 -0.06 0.12 -0.04 1.90 1.63 1s5eA1 ARG 141 HB3 -0.39 0.10 -0.02 -0.04 1.80 1.45 1s5eA1 ARG 141 HG2 -0.58 0.00 -0.15 -0.04 1.67 0.90 1s5eA1 ARG 141 HG3 -0.29 -0.00 -0.04 -0.04 1.67 1.29 1s5eA1 ASN 142 H -0.64 0.75 0.34 -0.55 8.53 8.44 1s5eA1 ASN 142 HA -0.36 -0.00 0.61 -0.75 4.76 4.26 1s5eA1 ASN 142 HB2 -0.40 -0.08 -0.15 -0.04 2.88 2.22 1s5eA1 ASN 142 HB3 -0.27 0.29 0.04 -0.04 2.79 2.82 1s5eA1 ASN 142 HD21 -1.11 -0.04 -0.12 -0.04 7.03 5.73 1s5eA1 ASN 142 HD22 -0.18 0.49 0.06 -0.04 7.74 8.07 1s5eA1 ARG 143 H 0.00 0.14 0.18 -0.55 8.46 8.24 1s5eA1 ARG 143 HA -0.01 0.13 0.55 -0.75 4.34 4.25 1s5eA1 ARG 143 HB2 0.11 -0.04 0.11 -0.04 1.90 2.04 1s5eA1 ARG 143 HB3 0.06 0.03 0.07 -0.04 1.80 1.92 1s5eA1 ARG 143 HG2 -0.01 0.03 0.02 -0.04 1.67 1.66 1s5eA1 ARG 143 HG3 0.00 0.03 0.08 -0.04 1.67 1.75 1s5eA1 ARG 143 HD2 0.02 -0.01 0.02 -0.04 3.22 3.20 1s5eA1 ARG 143 HD3 0.05 -0.02 0.03 -0.04 3.22 3.24 1s5eA1 GLY 144 H -0.02 0.01 -0.22 -0.55 8.43 7.64 1s5eA1 GLY 144 HA2 0.18 0.08 0.39 -0.51 4.01 4.15 1s5eA1 GLY 144 HA3 0.04 -0.05 0.16 -0.51 4.01 3.65 1s5eA1 TYR 145 H 0.05 0.20 -0.53 -0.55 8.29 7.46 1s5eA1 TYR 145 HA -0.00 0.32 0.53 -0.75 4.56 4.66 1s5eA1 TYR 145 HB2 -0.13 0.33 0.09 -0.04 3.06 3.31 1s5eA1 TYR 145 HB3 -0.12 0.09 0.10 -0.04 2.98 3.01 1s5eA1 TYR 145 HD2 -0.05 0.10 -0.24 -0.04 7.15 6.92 1s5eA1 TYR 145 HE2 0.12 -0.02 -0.10 -0.04 6.85 6.81 1s5eA1 ARG 146 H -0.34 0.36 0.14 -0.55 8.46 8.06 1s5eA1 ARG 146 HA -0.18 0.14 0.86 -0.75 4.34 4.41 1s5eA1 ARG 146 HB2 0.02 0.00 0.16 -0.04 1.90 2.04 1s5eA1 ARG 146 HB3 -0.07 -0.13 0.05 -0.04 1.80 1.61 1s5eA1 ARG 146 HG2 0.01 0.15 -0.35 -0.04 1.67 1.44 1s5eA1 ARG 146 HG3 -0.08 -0.03 -0.06 -0.04 1.67 1.45 1s5eA1 ARG 146 HD2 -0.03 -0.10 0.01 -0.04 3.22 3.05 1s5eA1 ARG 146 HD3 -0.01 0.22 -0.01 -0.04 3.22 3.37 1s5eA1 ASP 147 H -0.20 0.23 0.06 -0.55 8.40 7.93 1s5eA1 ASP 147 HA -0.21 0.14 0.23 -0.75 4.63 4.04 1s5eA1 ASP 147 HB2 0.22 0.06 0.06 -0.04 2.71 3.01 1s5eA1 ASP 147 HB3 0.06 -0.02 0.08 -0.04 2.70 2.78 1s5eA1 ARG 148 H -0.02 0.09 -0.03 -0.55 8.46 7.95 1s5eA1 ARG 148 HA 0.01 0.10 0.30 -0.75 4.34 4.00 1s5eA1 ARG 148 HB2 0.01 -0.03 0.07 -0.04 1.90 1.91 1s5eA1 ARG 148 HB3 0.01 0.06 0.00 -0.04 1.80 1.83 1s5eA1 ARG 148 HG2 0.01 0.03 0.01 -0.04 1.67 1.69 1s5eA1 ARG 148 HG3 0.01 -0.06 0.05 -0.04 1.67 1.63 1s5eA1 ARG 148 HD2 0.01 0.03 -0.00 -0.04 3.22 3.21 1s5eA1 ARG 148 HD3 0.01 -0.00 0.01 -0.04 3.22 3.19 1s5eA1 TYR 149 H 0.04 -0.01 -0.35 -0.55 8.29 7.42 1s5eA1 TYR 149 HA -0.15 0.07 0.31 -0.75 4.56 4.04 1s5eA1 TYR 149 HB2 -0.20 -0.05 0.04 -0.04 3.06 2.81 1s5eA1 TYR 149 HB3 -0.34 0.08 0.08 -0.04 2.98 2.76 1s5eA1 TYR 149 HD2 -0.95 0.00 -0.06 -0.04 7.15 6.10 1s5eA1 TYR 149 HE2 -0.38 -0.01 -0.07 -0.04 6.85 6.35 1s5eA1 TYR 150 H 0.05 0.45 -0.02 -0.55 8.29 8.22 1s5eA1 TYR 150 HA -0.18 0.07 0.39 -0.75 4.56 4.09 1s5eA1 TYR 150 HB2 0.01 0.03 0.10 -0.04 3.06 3.15 1s5eA1 TYR 150 HB3 0.09 0.05 0.03 -0.04 2.98 3.11 1s5eA1 TYR 150 HD2 -0.03 0.14 0.00 -0.04 7.15 7.22 1s5eA1 TYR 150 HE2 0.15 -0.03 -0.17 -0.04 6.85 6.76 1s5eA1 SER 151 H 0.05 0.47 -0.21 -0.55 8.46 8.22 1s5eA1 SER 151 HA 0.05 0.30 0.41 -0.75 4.49 4.50 1s5eA1 SER 151 HB2 0.04 0.07 0.06 -0.04 3.95 4.08 1s5eA1 SER 151 HB3 0.03 -0.14 0.02 -0.04 3.93 3.80 1s5eA1 ASN 152 H -0.09 0.29 -0.52 -0.55 8.53 7.66 1s5eA1 ASN 152 HA -0.04 0.06 0.72 -0.75 4.76 4.74 1s5eA1 ASN 152 HB2 -0.06 -0.01 0.07 -0.04 2.88 2.84 1s5eA1 ASN 152 HB3 -0.15 0.15 0.12 -0.04 2.79 2.87 1s5eA1 ASN 152 HD21 -0.03 -0.09 0.07 -0.04 7.03 6.94 1s5eA1 ASN 152 HD22 -0.03 0.05 0.11 -0.04 7.74 7.83 1s5eA1 LEU 153 H -0.07 0.44 -0.27 -0.55 8.37 7.93 1s5eA1 LEU 153 HA -0.08 0.04 0.92 -0.75 4.35 4.49 1s5eA1 LEU 153 HB2 -0.07 0.22 0.18 -0.04 1.64 1.92 1s5eA1 LEU 153 HB3 -0.05 -0.09 0.14 -0.04 1.64 1.60 1s5eA1 LEU 153 HG -0.45 0.10 -0.14 -0.04 1.64 1.11 1s5eA1 LEU 153 HD13 -0.66 -0.05 -0.04 -0.04 0.93 0.14 1s5eA1 LEU 153 HD23 -0.17 -0.00 0.01 -0.04 0.89 0.69 1s5eA1 ASP 154 H -0.02 0.09 0.10 -0.55 8.40 8.02 1s5eA1 ASP 154 HA -0.00 0.20 0.63 -0.75 4.63 4.70 1s5eA1 ASP 154 HB2 -0.02 -0.01 -0.05 -0.04 2.71 2.60 1s5eA1 ASP 154 HB3 -0.01 -0.15 0.07 -0.04 2.70 2.56 1s5eA1 ILE 155 H -0.02 0.05 0.01 -0.55 8.25 7.75 1s5eA1 ILE 155 HA -0.08 0.24 0.31 -0.75 4.18 3.90 1s5eA1 ILE 155 HB -0.10 0.18 0.01 -0.04 1.89 1.94 1s5eA1 ILE 155 HG12 -0.02 -0.06 -0.02 -0.04 1.49 1.34 1s5eA1 ILE 155 HG13 -0.05 0.17 -0.35 -0.04 1.21 0.93 1s5eA1 ILE 155 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1s5eA1 ILE 155 HD13 -0.01 -0.06 -0.07 -0.04 0.88 0.71 1s5eA1 ALA 156 H -0.30 0.48 0.26 -0.55 8.40 8.29 1s5eA1 ALA 156 HA -0.10 0.09 0.55 -0.75 4.34 4.12 1s5eA1 ALA 156 HB3 -0.57 0.06 0.03 -0.04 1.41 0.89 1s5eA1 PRO 157 HA -0.03 0.09 0.63 -0.51 4.44 4.62 1s5eA1 PRO 157 HB2 -0.02 -0.14 0.03 -0.04 2.28 2.11 1s5eA1 PRO 157 HB3 -0.01 0.11 0.12 -0.04 2.02 2.20 1s5eA1 PRO 157 HG2 0.02 -0.10 0.09 -0.04 2.03 2.00 1s5eA1 PRO 157 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 1s5eA1 PRO 157 HD2 0.00 0.11 0.26 -0.04 3.68 4.01 1s5eA1 PRO 157 HD3 -0.02 0.26 0.20 -0.04 3.65 4.05 1s5eA1 ALA 158 H -0.06 0.17 0.14 -0.55 8.40 8.11 1s5eA1 ALA 158 HA -0.11 0.09 0.24 -0.75 4.34 3.81 1s5eA1 ALA 158 HB3 -0.19 0.03 0.01 -0.04 1.41 1.22 1s5eA1 ALA 159 H -0.18 0.08 -0.30 -0.55 8.40 7.46 1s5eA1 ALA 159 HA -0.50 0.06 0.38 -0.75 4.34 3.52 1s5eA1 ALA 159 HB3 0.05 0.02 0.03 -0.04 1.41 1.48 1s5eA1 ASP 160 H -0.03 0.44 -0.33 -0.55 8.40 7.93 1s5eA1 ASP 160 HA 0.11 0.12 0.66 -0.75 4.63 4.77 1s5eA1 ASP 160 HB2 0.18 0.14 0.02 -0.04 2.71 3.01 1s5eA1 ASP 160 HB3 0.35 0.02 0.07 -0.04 2.70 3.10 1s5eA1 GLY 161 H -0.12 0.44 -0.31 -0.55 8.43 7.90 1s5eA1 GLY 161 HA2 -0.29 0.18 0.73 -0.51 4.01 4.12 1s5eA1 GLY 161 HA3 -0.14 -0.01 0.18 -0.51 4.01 3.54 1s5eA1 TYR 162 H -0.38 0.36 0.05 -0.55 8.29 7.77 1s5eA1 TYR 162 HA 0.23 0.10 0.36 -0.75 4.56 4.50 1s5eA1 TYR 162 HB2 -0.48 0.05 0.04 -0.04 3.06 2.63 1s5eA1 TYR 162 HB3 0.07 -0.04 -0.05 -0.04 2.98 2.93 1s5eA1 TYR 162 HD2 -0.35 0.10 0.02 -0.04 7.15 6.88 1s5eA1 TYR 162 HE2 -0.10 0.10 -0.05 -0.04 6.85 6.75 1s5eA1 GLY 163 H 0.16 0.16 -0.32 -0.55 8.43 7.88 1s5eA1 GLY 163 HA2 0.42 0.24 0.38 -0.51 4.01 4.54 1s5eA1 GLY 163 HA3 0.24 0.07 0.25 -0.51 4.01 4.06 1s5eA1 LEU 164 H 0.06 0.32 -0.57 -0.55 8.37 7.63 1s5eA1 LEU 164 HA 0.06 0.16 0.81 -0.75 4.35 4.62 1s5eA1 LEU 164 HB2 -0.31 0.08 0.06 -0.04 1.64 1.43 1s5eA1 LEU 164 HB3 -0.16 -0.08 0.13 -0.04 1.64 1.49 1s5eA1 LEU 164 HG -0.01 -0.05 -0.19 -0.04 1.64 1.34 1s5eA1 LEU 164 HD13 -0.37 0.01 0.02 -0.04 0.93 0.55 1s5eA1 LEU 164 HD23 0.01 0.02 -0.14 -0.04 0.89 0.74 1s5eA1 ALA 165 H 0.22 0.45 -0.26 -0.55 8.40 8.26 1s5eA1 ALA 165 HA -0.23 0.01 0.18 -0.75 4.34 3.54 1s5eA1 ALA 165 HB3 -0.47 0.01 0.07 -0.04 1.41 0.97 1s5eA1 GLY 166 H 0.18 0.20 -0.22 -0.55 8.43 8.04 1s5eA1 GLY 166 HA2 0.13 0.10 0.20 -0.51 4.01 3.93 1s5eA1 GLY 166 HA3 -0.04 -0.09 0.28 -0.51 4.01 3.66 1s5eA1 PHE 167 H -0.62 0.02 -0.24 -0.55 8.34 6.95 1s5eA1 PHE 167 HA -0.85 0.08 0.45 -0.75 4.62 3.54 1s5eA1 PHE 167 HB2 -1.59 0.00 -0.02 -0.04 3.15 1.50 1s5eA1 PHE 167 HB3 -1.15 -0.00 0.04 -0.04 3.06 1.90 1s5eA1 PHE 167 HD2 -2.44 0.03 -0.04 -0.04 7.28 4.79 1s5eA1 PHE 167 HE2 -1.54 0.08 -0.03 -0.04 7.38 5.85 1s5eA1 PHE 167 HZ -0.75 0.10 0.02 -0.04 7.32 6.66 1s5eA1 PRO 168 HA 0.16 0.13 0.50 -0.51 4.44 4.72 1s5eA1 PRO 168 HB2 0.10 -0.12 -0.02 -0.04 2.28 2.19 1s5eA1 PRO 168 HB3 0.10 0.07 0.10 -0.04 2.02 2.24 1s5eA1 PRO 168 HG2 0.15 0.04 0.06 -0.04 2.03 2.24 1s5eA1 PRO 168 HG3 0.15 0.09 0.08 -0.04 2.03 2.31 1s5eA1 PRO 168 HD2 -0.21 0.02 0.20 -0.04 3.68 3.65 1s5eA1 PRO 168 HD3 -0.01 0.22 0.20 -0.04 3.65 4.02 1s5eA1 PRO 169 HA 0.16 0.06 0.36 -0.51 4.44 4.51 1s5eA1 PRO 169 HB2 0.03 0.09 0.05 -0.04 2.28 2.41 1s5eA1 PRO 169 HB3 0.00 0.14 0.19 -0.04 2.02 2.32 1s5eA1 PRO 169 HG2 0.05 0.07 0.06 -0.04 2.03 2.17 1s5eA1 PRO 169 HG3 0.03 0.01 -0.03 -0.04 2.03 2.00 1s5eA1 PRO 169 HD2 0.09 0.09 0.19 -0.04 3.68 4.01 1s5eA1 PRO 169 HD3 0.10 0.13 0.16 -0.04 3.65 3.99 1s5eA1 GLU 170 H 0.09 0.06 -0.26 -0.55 8.60 7.94 1s5eA1 GLU 170 HA 0.05 0.20 0.53 -0.75 4.29 4.31 1s5eA1 GLU 170 HB2 -0.00 0.01 0.08 -0.04 2.09 2.15 1s5eA1 GLU 170 HB3 0.02 0.06 0.04 -0.04 1.99 2.07 1s5eA1 GLU 170 HG2 0.00 0.01 -0.30 -0.04 2.34 2.01 1s5eA1 GLU 170 HG3 0.00 0.01 -0.05 -0.04 2.34 2.26 1s5eA1 HIS 171 H 0.14 0.43 -0.44 -0.55 8.41 8.00 1s5eA1 HIS 171 HA -0.25 0.03 0.43 -0.75 4.63 4.09 1s5eA1 HIS 171 HB2 -0.28 0.03 0.09 -0.04 3.26 3.06 1s5eA1 HIS 171 HB3 -0.61 0.01 0.04 -0.04 3.20 2.60 1s5eA1 HIS 171 HD2 -0.32 0.04 0.03 -0.04 6.97 6.67 1s5eA1 HIS 171 HE1 -2.58 0.05 -0.01 -0.04 7.75 5.16 1s5eA1 ARG 172 H -0.61 0.15 0.17 -0.55 8.46 7.62 1s5eA1 ARG 172 HA -0.14 0.15 0.33 -0.75 4.34 3.93 1s5eA1 ARG 172 HB2 -0.12 0.02 0.06 -0.04 1.90 1.82 1s5eA1 ARG 172 HB3 -0.21 0.06 0.12 -0.04 1.80 1.72 1s5eA1 ARG 172 HG2 -0.51 -0.03 0.05 -0.04 1.67 1.14 1s5eA1 ARG 172 HG3 -0.29 0.01 -0.25 -0.04 1.67 1.10 1s5eA1 ARG 172 HD2 -0.02 0.00 -0.06 -0.04 3.22 3.11 1s5eA1 ARG 172 HD3 -0.10 0.02 -0.00 -0.04 3.22 3.10 1s5eA1 ALA 173 H -0.46 0.07 -0.35 -0.55 8.40 7.11 1s5eA1 ALA 173 HA -0.48 0.06 0.38 -0.75 4.34 3.55 1s5eA1 ALA 173 HB3 -2.45 0.02 -0.01 -0.04 1.41 -1.07 1s5eA1 TRP 174 H -0.32 0.39 -0.32 -0.55 7.97 7.17 1s5eA1 TRP 174 HA 0.07 0.05 0.19 -0.75 4.62 4.18 1s5eA1 TRP 174 HB2 -0.06 0.17 0.02 -0.04 3.23 3.32 1s5eA1 TRP 174 HB3 0.01 -0.03 -0.02 -0.04 3.23 3.14 1s5eA1 TRP 174 HD1 -0.05 0.14 -0.02 -0.04 7.22 7.25 1s5eA1 TRP 174 HE1 0.00 0.42 -0.36 -0.04 10.20 10.22 1s5eA1 TRP 174 HE3 0.21 0.05 -0.17 -0.04 7.59 7.63 1s5eA1 TRP 174 HZ2 -0.00 -0.05 -0.01 -0.04 7.44 7.34 1s5eA1 TRP 174 HZ3 0.34 0.10 -0.14 -0.04 7.13 7.39 1s5eA1 TRP 174 HH2 0.10 -0.03 0.00 -0.04 7.19 7.22 1s5eA1 ARG 175 H 0.05 0.46 -0.64 -0.55 8.46 7.78 1s5eA1 ARG 175 HA 0.08 0.14 0.84 -0.75 4.34 4.65 1s5eA1 ARG 175 HB2 0.01 0.08 0.05 -0.04 1.90 2.01 1s5eA1 ARG 175 HB3 0.03 -0.05 0.14 -0.04 1.80 1.88 1s5eA1 ARG 175 HG2 0.06 -0.04 -0.18 -0.04 1.67 1.47 1s5eA1 ARG 175 HG3 0.07 0.01 -0.19 -0.04 1.67 1.51 1s5eA1 ARG 175 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.12 1s5eA1 ARG 175 HD3 0.02 0.05 -0.18 -0.04 3.22 3.07 1s5eA1 GLU 176 H 0.18 0.55 -0.14 -0.55 8.60 8.64 1s5eA1 GLU 176 HA 0.08 0.14 0.91 -0.75 4.29 4.67 1s5eA1 GLU 176 HB2 0.37 0.02 0.05 -0.04 2.09 2.49 1s5eA1 GLU 176 HB3 0.23 0.04 0.07 -0.04 1.99 2.29 1s5eA1 GLU 176 HG2 0.08 -0.00 -0.06 -0.04 2.34 2.32 1s5eA1 GLU 176 HG3 0.05 0.13 -0.28 -0.04 2.34 2.21 1s5eA1 GLU 177 H 0.03 0.15 0.15 -0.55 8.60 8.38 1s5eA1 GLU 177 HA -0.10 -0.02 0.61 -0.75 4.29 4.03 1s5eA1 GLU 177 HB2 -0.03 0.01 0.11 -0.04 2.09 2.14 1s5eA1 GLU 177 HB3 -0.03 0.03 0.06 -0.04 1.99 2.02 1s5eA1 GLU 177 HG2 -0.07 0.01 -0.04 -0.04 2.34 2.20 1s5eA1 GLU 177 HG3 0.01 0.01 0.05 -0.04 2.34 2.36 1s5eA1 PRO 178 HA -0.12 0.02 0.41 -0.51 4.44 4.24 1s5eA1 PRO 178 HB2 -0.69 0.03 -0.02 -0.04 2.28 1.55 1s5eA1 PRO 178 HB3 -0.46 0.02 0.08 -0.04 2.02 1.62 1s5eA1 PRO 178 HG2 -2.28 0.07 -0.01 -0.04 2.03 -0.23 1s5eA1 PRO 178 HG3 -1.51 0.05 0.05 -0.04 2.03 0.57 1s5eA1 PRO 178 HD2 -2.57 0.11 0.23 -0.04 3.68 1.41 1s5eA1 PRO 178 HD3 -0.84 0.09 0.24 -0.04 3.65 3.11 1s5eA1 TRP 179 H -0.23 0.28 -0.05 -0.55 7.97 7.41 1s5eA1 TRP 179 HA 0.25 0.01 0.12 -0.75 4.62 4.25 1s5eA1 TRP 179 HB2 0.05 0.32 -0.11 -0.04 3.23 3.44 1s5eA1 TRP 179 HB3 0.32 -0.02 -0.09 -0.04 3.23 3.40 1s5eA1 TRP 179 HD1 0.19 0.13 0.07 -0.04 7.22 7.57 1s5eA1 TRP 179 HE1 0.23 0.57 0.17 -0.04 10.20 11.14 1s5eA1 TRP 179 HE3 -0.08 0.25 -0.14 -0.04 7.59 7.59 1s5eA1 TRP 179 HZ2 0.18 -0.03 -0.49 -0.04 7.44 7.06 1s5eA1 TRP 179 HZ3 0.06 -0.00 -0.06 -0.04 7.13 7.09 1s5eA1 TRP 179 HH2 0.07 -0.18 -0.02 -0.04 7.19 7.01 1s5eA1 ILE 180 H 0.16 0.44 -0.24 -0.55 8.25 8.06 1s5eA1 ILE 180 HA 0.21 0.25 0.42 -0.75 4.18 4.31 1s5eA1 ILE 180 HB 0.05 0.01 -0.34 -0.04 1.89 1.57 1s5eA1 ILE 180 HG12 -0.09 -0.04 -0.12 -0.04 1.49 1.21 1s5eA1 ILE 180 HG13 0.03 0.13 0.12 -0.04 1.21 1.45 1s5eA1 ILE 180 HG23 -0.51 -0.03 -0.33 -0.04 0.93 0.03 1s5eA1 ILE 180 HD13 -0.03 -0.00 -0.11 -0.04 0.88 0.69 1s5eA1 HIS 181 H -0.04 0.33 -0.30 -0.55 8.41 7.86 1s5eA1 HIS 181 HA -0.03 0.10 0.56 -0.75 4.63 4.50 1s5eA1 HIS 181 HB2 -0.15 0.13 0.07 -0.04 3.26 3.27 1s5eA1 HIS 181 HB3 -0.21 -0.02 0.10 -0.04 3.20 3.02 1s5eA1 HIS 181 HD2 -0.03 -0.02 0.06 -0.04 6.97 6.94 1s5eA1 HIS 181 HE1 0.00 -0.00 -0.05 -0.04 7.75 7.65 1s5eA1 HIS 182 H 0.32 0.43 -0.43 -0.55 8.41 8.19 1s5eA1 HIS 182 HA 0.16 0.19 0.83 -0.75 4.63 5.06 1s5eA1 HIS 182 HB2 0.40 0.02 -0.16 -0.04 3.26 3.49 1s5eA1 HIS 182 HB3 0.29 -0.09 0.03 -0.04 3.20 3.38 1s5eA1 HIS 182 HD2 0.18 0.03 -0.00 -0.04 6.97 7.13 1s5eA1 HIS 182 HE1 0.19 -0.06 -0.04 -0.04 7.75 7.80 1s5eA1 ALA 183 H 0.15 0.16 -0.13 -0.55 8.40 8.04 1s5eA1 ALA 183 HA -0.51 0.01 0.34 -0.75 4.34 3.43 1s5eA1 ALA 183 HB3 -0.18 -0.01 0.06 -0.04 1.41 1.24 1s5eA1 PRO 184 HA -0.11 0.10 0.56 -0.51 4.44 4.49 1s5eA1 PRO 184 HB2 -0.22 0.03 -0.02 -0.04 2.28 2.03 1s5eA1 PRO 184 HB3 -0.10 -0.00 0.08 -0.04 2.02 1.95 1s5eA1 PRO 184 HG2 -0.21 -0.06 0.10 -0.04 2.03 1.82 1s5eA1 PRO 184 HG3 -0.08 0.26 0.18 -0.04 2.03 2.35 1s5eA1 PRO 184 HD2 -1.48 -0.03 0.18 -0.04 3.68 2.30 1s5eA1 PRO 184 HD3 -0.66 0.18 0.27 -0.04 3.65 3.40 1s5eA1 PRO 185 HA -0.09 0.03 0.46 -0.51 4.44 4.33 1s5eA1 PRO 185 HB2 -0.05 -0.00 0.01 -0.04 2.28 2.19 1s5eA1 PRO 185 HB3 -0.04 0.01 0.08 -0.04 2.02 2.03 1s5eA1 PRO 185 HG2 -0.03 0.02 0.09 -0.04 2.03 2.07 1s5eA1 PRO 185 HG3 -0.03 0.06 0.10 -0.04 2.03 2.11 1s5eA1 PRO 185 HD2 -0.06 0.08 0.21 -0.04 3.68 3.87 1s5eA1 PRO 185 HD3 -0.05 0.21 0.21 -0.04 3.65 3.98 1s5eA1 GLY 186 H -0.08 0.14 0.13 -0.55 8.43 8.07 1s5eA1 GLY 186 HA2 -0.06 0.10 0.22 -0.51 4.01 3.76 1s5eA1 GLY 186 HA3 -0.07 -0.05 0.36 -0.51 4.01 3.74 1s5eA1 CYS 187 H -0.23 0.41 -0.25 -0.55 8.50 7.89 1s5eA1 CYS 187 HA -0.19 0.04 0.90 -0.75 4.58 4.58 1s5eA1 CYS 187 HB2 -0.87 0.08 -0.04 -0.04 2.97 2.10 1s5eA1 CYS 187 HB3 -1.40 -0.03 0.02 -0.04 2.97 1.52 1s5eA1 GLY 188 H 0.01 0.46 0.27 -0.55 8.43 8.62 1s5eA1 GLY 188 HA2 0.13 0.11 0.28 -0.51 4.01 4.02 1s5eA1 GLY 188 HA3 0.08 0.04 0.26 -0.51 4.01 3.88 1s5eA1 ASN 189 H 0.02 0.20 0.16 -0.55 8.53 8.37 1s5eA1 ASN 189 HA 0.01 0.12 0.60 -0.75 4.76 4.74 1s5eA1 ASN 189 HB2 0.01 0.05 0.09 -0.04 2.88 2.99 1s5eA1 ASN 189 HB3 0.00 -0.04 0.13 -0.04 2.79 2.85 1s5eA1 ASN 189 HD21 0.02 -0.00 0.03 -0.04 7.03 7.04 1s5eA1 ASN 189 HD22 0.02 0.02 0.04 -0.04 7.74 7.77 1s5eA1 ALA 190 H -0.04 0.39 -0.41 -0.55 8.40 7.79 1s5eA1 ALA 190 HA -0.02 0.08 0.55 -0.75 4.34 4.19 1s5eA1 ALA 190 HB3 -0.06 -0.01 -0.02 -0.04 1.41 1.28 1s5eA1 PRO 191 HA -0.01 -0.01 0.35 -0.51 4.44 4.26 1s5eA1 PRO 191 HB2 -0.01 0.00 0.06 -0.04 2.28 2.29 1s5eA1 PRO 191 HB3 -0.01 0.02 0.07 -0.04 2.02 2.05 1s5eA1 PRO 191 HG2 -0.01 0.01 0.09 -0.04 2.03 2.07 1s5eA1 PRO 191 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 1s5eA1 PRO 191 HD2 -0.02 0.04 0.19 -0.04 3.68 3.85 1s5eA1 PRO 191 HD3 -0.01 0.22 0.23 -0.04 3.65 4.04 1s5eA1 ARG 192 H -0.01 0.13 0.13 -0.55 8.46 8.16 1s5eA1 ARG 192 HA -0.01 0.02 0.28 -0.75 4.34 3.88 1s5eA1 ARG 192 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.87 1s5eA1 ARG 192 HB3 -0.01 -0.07 -0.44 -0.04 1.80 1.24 1s5eA1 ARG 192 HG2 -0.01 0.07 -0.05 -0.04 1.67 1.63 1s5eA1 ARG 192 HG3 -0.01 -0.01 0.17 -0.04 1.67 1.78 1s5eA1 ARG 192 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1s5eA1 ARG 192 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.12 1s5eA1 SER 193 H -0.02 0.35 -0.48 -0.55 8.46 7.77 1s5eA1 SER 193 HA -0.02 0.21 0.30 -0.75 4.49 4.22 1s5eA1 SER 193 HB2 -0.01 -0.16 0.05 -0.04 3.95 3.79 1s5eA1 SER 193 HB3 -0.03 0.08 -0.35 -0.04 3.93 3.59 1s5eA1 ASN 197 HA 0.01 -0.04 0.20 -0.75 4.76 4.18 1s5eA1 ASN 197 HB2 0.00 0.03 0.03 -0.04 2.88 2.91 1s5eA1 ASN 197 HB3 0.01 -0.04 0.12 -0.04 2.79 2.84 1s5eA1 ASN 197 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 1s5eA1 ASN 197 HD22 0.00 0.01 0.04 -0.04 7.74 7.75 1s5eA1 THR 198 H -0.01 0.32 0.19 -0.55 8.28 8.24 1s5eA1 THR 198 HA -0.01 0.03 0.25 -0.75 4.39 3.90 1s5eA1 THR 198 HB -0.03 0.00 0.12 -0.04 4.32 4.37 1s5eA1 THR 198 HG23 -0.03 0.04 -0.21 -0.04 1.22 0.97 1s5eA1 CYS 199 H -0.03 0.12 -0.05 -0.55 8.50 7.99 1s5eA1 CYS 199 HA -0.10 0.35 0.38 -0.75 4.58 4.46 1s5eA1 CYS 199 HB2 -0.09 0.19 -0.27 -0.04 2.97 2.77 1s5eA1 CYS 199 HB3 -0.00 -0.11 0.02 -0.04 2.97 2.84 1s5eA1 ASP 200 H 0.01 0.12 -0.25 -0.55 8.40 7.74 1s5eA1 ASP 200 HA 0.05 0.08 0.46 -0.75 4.63 4.46 1s5eA1 ASP 200 HB2 0.03 0.08 0.10 -0.04 2.71 2.88 1s5eA1 ASP 200 HB3 0.04 0.00 0.01 -0.04 2.70 2.71 1s5eA1 GLU 201 H 0.01 0.56 -0.05 -0.55 8.60 8.57 1s5eA1 GLU 201 HA 0.01 0.02 0.52 -0.75 4.29 4.08 1s5eA1 GLU 201 HB2 -0.00 0.08 0.10 -0.04 2.09 2.23 1s5eA1 GLU 201 HB3 0.00 -0.04 0.01 -0.04 1.99 1.92 1s5eA1 GLU 201 HG2 0.01 -0.03 0.03 -0.04 2.34 2.30 1s5eA1 GLU 201 HG3 0.01 0.04 0.04 -0.04 2.34 2.39 1s5eA1 LYS 202 H -0.01 0.56 -0.22 -0.55 8.42 8.20 1s5eA1 LYS 202 HA 0.00 -0.00 0.59 -0.75 4.32 4.15 1s5eA1 LYS 202 HB2 -0.05 0.18 0.18 -0.04 1.87 2.15 1s5eA1 LYS 202 HB3 -0.03 -0.06 0.09 -0.04 1.79 1.75 1s5eA1 LYS 202 HG2 -0.02 0.05 0.04 -0.04 1.46 1.49 1s5eA1 LYS 202 HG3 -0.04 -0.01 -0.01 -0.04 1.46 1.36 1s5eA1 LYS 202 HD2 -0.01 -0.00 0.05 -0.04 1.69 1.68 1s5eA1 LYS 202 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 1s5eA1 LYS 202 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1s5eA1 LYS 202 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1s5eA1 THR 203 H 0.00 0.60 0.07 -0.55 8.28 8.40 1s5eA1 THR 203 HA 0.04 0.08 0.63 -0.75 4.39 4.38 1s5eA1 THR 203 HB 0.05 0.07 0.24 -0.04 4.32 4.64 1s5eA1 THR 203 HG23 0.07 0.00 -0.03 -0.04 1.22 1.22 1s5eA1 GLN 204 H 0.03 0.56 -0.17 -0.55 8.47 8.33 1s5eA1 GLN 204 HA 0.03 0.09 0.49 -0.75 4.36 4.21 1s5eA1 GLN 204 HB2 0.02 -0.00 0.16 -0.04 2.15 2.29 1s5eA1 GLN 204 HB3 0.02 0.12 0.21 -0.04 2.02 2.33 1s5eA1 GLN 204 HG2 0.01 -0.02 -0.01 -0.04 2.40 2.34 1s5eA1 GLN 204 HG3 0.01 -0.02 -0.26 -0.04 2.39 2.08 1s5eA1 GLN 204 HE21 -0.00 0.48 -0.04 -0.04 6.97 7.37 1s5eA1 GLN 204 HE22 0.00 -0.03 -0.09 -0.04 7.69 7.53 1s5eA1 SER 205 H 0.02 0.53 -0.05 -0.55 8.46 8.41 1s5eA1 SER 205 HA 0.02 0.00 0.42 -0.75 4.49 4.19 1s5eA1 SER 205 HB2 0.02 -0.06 0.12 -0.04 3.95 3.98 1s5eA1 SER 205 HB3 0.01 0.03 0.15 -0.04 3.93 4.08 1s5eA1 LEU 206 H 0.03 0.63 -0.19 -0.55 8.37 8.29 1s5eA1 LEU 206 HA 0.07 -0.01 0.48 -0.75 4.35 4.13 1s5eA1 LEU 206 HB2 0.05 0.18 0.23 -0.04 1.64 2.05 1s5eA1 LEU 206 HB3 0.08 -0.06 0.02 -0.04 1.64 1.63 1s5eA1 LEU 206 HG 0.03 0.01 0.11 -0.04 1.64 1.75 1s5eA1 LEU 206 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 1s5eA1 LEU 206 HD23 0.06 -0.03 0.03 -0.04 0.89 0.91 1s5eA1 GLY 207 H 0.04 0.55 -0.12 -0.55 8.43 8.36 1s5eA1 GLY 207 HA2 0.04 0.00 0.51 -0.51 4.01 4.05 1s5eA1 GLY 207 HA3 0.01 0.11 0.35 -0.51 4.01 3.98 1s5eA1 VAL 208 H 0.04 0.53 -0.07 -0.55 8.24 8.19 1s5eA1 VAL 208 HA 0.03 0.04 0.41 -0.75 4.13 3.86 1s5eA1 VAL 208 HB 0.03 0.08 0.18 -0.04 2.12 2.37 1s5eA1 VAL 208 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 1s5eA1 VAL 208 HG23 0.01 0.06 0.04 -0.04 0.95 1.02 1s5eA1 LYS 209 H 0.07 0.57 -0.14 -0.55 8.42 8.36 1s5eA1 LYS 209 HA 0.05 -0.02 0.50 -0.75 4.32 4.10 1s5eA1 LYS 209 HB2 0.05 0.07 0.17 -0.04 1.87 2.12 1s5eA1 LYS 209 HB3 0.09 0.13 0.18 -0.04 1.79 2.15 1s5eA1 PHE 210 H 0.24 0.60 -0.09 -0.55 8.34 8.53 1s5eA1 PHE 210 HA 0.08 -0.01 0.54 -0.75 4.62 4.48 1s5eA1 PHE 210 HB2 0.07 0.09 0.19 -0.04 3.15 3.46 1s5eA1 PHE 210 HB3 0.05 0.14 0.20 -0.04 3.06 3.41 1s5eA1 PHE 210 HD2 0.11 0.03 -0.13 -0.04 7.28 7.24 1s5eA1 PHE 210 HE2 0.09 -0.02 0.05 -0.04 7.38 7.46 1s5eA1 PHE 210 HZ 0.01 0.27 0.13 -0.04 7.32 7.68 1s5eA1 LEU 211 H 0.23 0.61 -0.13 -0.55 8.37 8.53 1s5eA1 LEU 211 HA 0.24 0.03 0.44 -0.75 4.35 4.31 1s5eA1 LEU 211 HB2 0.10 0.04 0.07 -0.04 1.64 1.81 1s5eA1 LEU 211 HB3 0.06 0.08 0.15 -0.04 1.64 1.88 1s5eA1 LEU 211 HG -0.04 -0.05 -0.11 -0.04 1.64 1.41 1s5eA1 LEU 211 HD13 0.06 0.01 0.05 -0.04 0.93 1.02 1s5eA1 LEU 211 HD23 -0.07 0.01 -0.00 -0.04 0.89 0.79 1s5eA1 ASP 212 H 0.06 0.62 -0.08 -0.55 8.40 8.44 1s5eA1 ASP 212 HA 0.02 0.00 0.39 -0.75 4.63 4.28 1s5eA1 ASP 212 HB2 0.02 0.11 0.21 -0.04 2.71 3.01 1s5eA1 ASP 212 HB3 0.01 -0.08 -0.03 -0.04 2.70 2.56 1s5eA1 GLU 213 H -0.00 0.61 -0.17 -0.55 8.60 8.49 1s5eA1 GLU 213 HA -0.03 -0.01 0.50 -0.75 4.29 3.99 1s5eA1 GLU 213 HB2 -0.12 0.16 0.20 -0.04 2.09 2.28 1s5eA1 GLU 213 HB3 -0.08 -0.08 0.05 -0.04 1.99 1.84 1s5eA1 GLU 213 HG2 -0.02 -0.09 0.04 -0.04 2.34 2.23 1s5eA1 GLU 213 HG3 -0.01 0.15 0.11 -0.04 2.34 2.55 1s5eA1 TYR 214 H -0.01 0.66 -0.06 -0.55 8.29 8.33 1s5eA1 TYR 214 HA -0.09 -0.01 0.45 -0.75 4.56 4.16 1s5eA1 TYR 214 HB2 -0.27 0.07 0.11 -0.04 3.06 2.93 1s5eA1 TYR 214 HB3 0.04 0.11 0.15 -0.04 2.98 3.23 1s5eA1 TYR 214 HD2 0.07 0.07 -0.11 -0.04 7.15 7.14 1s5eA1 TYR 214 HE2 0.12 0.00 -0.07 -0.04 6.85 6.85 1s5eA1 GLN 215 H 0.09 0.77 -0.10 -0.55 8.47 8.69 1s5eA1 GLN 215 HA 0.20 -0.05 0.39 -0.75 4.36 4.14 1s5eA1 GLN 215 HB2 0.06 0.14 0.18 -0.04 2.15 2.48 1s5eA1 GLN 215 HB3 0.23 -0.11 0.04 -0.04 2.02 2.15 1s5eA1 GLN 215 HG2 -0.08 -0.10 0.00 -0.04 2.40 2.18 1s5eA1 GLN 215 HG3 0.01 0.27 0.09 -0.04 2.39 2.72 1s5eA1 GLN 215 HE21 -0.68 0.42 -0.04 -0.04 6.97 6.63 1s5eA1 GLN 215 HE22 -1.76 -0.04 -0.09 -0.04 7.69 5.77 1s5eA1 SER 216 H -0.03 0.52 -0.26 -0.55 8.46 8.14 1s5eA1 SER 216 HA -0.09 -0.03 0.48 -0.75 4.49 4.09 1s5eA1 SER 216 HB2 -0.06 0.24 0.14 -0.04 3.95 4.23 1s5eA1 SER 216 HB3 -0.06 -0.09 0.03 -0.04 3.93 3.76 1s5eA1 LYS 217 H -0.18 0.47 -0.26 -0.55 8.42 7.89 1s5eA1 LYS 217 HA -0.13 0.02 0.55 -0.75 4.32 4.00 1s5eA1 LYS 217 HB2 -0.41 0.17 0.18 -0.04 1.87 1.77 1s5eA1 LYS 217 HB3 -0.11 -0.06 0.06 -0.04 1.79 1.64 1s5eA1 LYS 217 HG2 -0.09 -0.07 0.02 -0.04 1.46 1.28 1s5eA1 LYS 217 HG3 -0.14 0.25 0.11 -0.04 1.46 1.65 1s5eA1 LYS 217 HD2 -0.07 0.02 -0.01 -0.04 1.69 1.59 1s5eA1 LYS 217 HD3 -0.07 -0.02 0.02 -0.04 1.68 1.57 1s5eA1 LYS 217 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.89 1s5eA1 LYS 217 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1s5eA1 VAL 218 H -0.22 0.46 -0.04 -0.55 8.24 7.89 1s5eA1 VAL 218 HA -0.17 0.02 0.40 -0.75 4.13 3.62 1s5eA1 VAL 218 HB 0.25 0.11 0.15 -0.04 2.12 2.59 1s5eA1 VAL 218 HG13 0.13 -0.03 -0.06 -0.04 0.97 0.97 1s5eA1 VAL 218 HG23 -0.03 0.07 0.00 -0.04 0.95 0.95 1s5eA1 LYS 219 H -0.19 0.71 -0.03 -0.55 8.42 8.36 1s5eA1 LYS 219 HA -1.12 -0.05 0.40 -0.75 4.32 2.80 1s5eA1 LYS 219 HB2 -0.25 0.14 0.16 -0.04 1.87 1.87 1s5eA1 LYS 219 HB3 -0.29 -0.05 -0.03 -0.04 1.79 1.38 1s5eA1 LYS 219 HG2 -1.17 -0.09 0.05 -0.04 1.46 0.21 1s5eA1 LYS 219 HG3 -0.57 0.19 0.07 -0.04 1.46 1.10 1s5eA1 LYS 219 HD2 -0.19 0.03 -0.04 -0.04 1.69 1.45 1s5eA1 LYS 219 HD3 -0.12 -0.04 -0.01 -0.04 1.68 1.47 1s5eA1 LYS 219 HE2 -0.59 -0.06 -0.01 -0.04 2.99 2.29 1s5eA1 LYS 219 HE3 -0.48 0.03 -0.02 -0.04 2.99 2.48 1s5eA1 ARG 220 H -0.21 0.51 -0.33 -0.55 8.46 7.88 1s5eA1 ARG 220 HA -0.13 -0.02 0.34 -0.75 4.34 3.77 1s5eA1 ARG 220 HB2 -0.11 0.04 0.14 -0.04 1.90 1.93 1s5eA1 ARG 220 HB3 -0.14 0.13 0.19 -0.04 1.80 1.94 1s5eA1 ARG 220 HG2 -0.11 -0.00 -0.22 -0.04 1.67 1.29 1s5eA1 ARG 220 HG3 -0.08 -0.06 0.04 -0.04 1.67 1.53 1s5eA1 ARG 220 HD2 -0.05 -0.03 0.00 -0.04 3.22 3.10 1s5eA1 ARG 220 HD3 -0.06 0.03 0.00 -0.04 3.22 3.15 1s5eA1 GLN 221 H -0.32 0.50 -0.16 -0.55 8.47 7.95 1s5eA1 GLN 221 HA -0.30 0.02 0.38 -0.75 4.36 3.71 1s5eA1 GLN 221 HB2 -0.91 0.00 0.09 -0.04 2.15 1.30 1s5eA1 GLN 221 HB3 -0.68 0.09 0.20 -0.04 2.02 1.59 1s5eA1 GLN 221 HG2 -1.66 -0.02 -0.02 -0.04 2.40 0.65 1s5eA1 GLN 221 HG3 -0.53 0.01 -0.24 -0.04 2.39 1.60 1s5eA1 GLN 221 HE21 -0.17 -0.03 0.01 -0.04 6.97 6.74 1s5eA1 GLN 221 HE22 -0.45 0.05 0.02 -0.04 7.69 7.27 1s5eA1 ILE 222 H -0.38 0.69 0.07 -0.55 8.25 8.08 1s5eA1 ILE 222 HA -0.24 0.05 0.37 -0.75 4.18 3.60 1s5eA1 ILE 222 HB -0.51 0.04 0.12 -0.04 1.89 1.50 1s5eA1 ILE 222 HG12 -0.21 0.12 0.11 -0.04 1.49 1.47 1s5eA1 ILE 222 HG13 -0.04 -0.08 0.02 -0.04 1.21 1.07 1s5eA1 ILE 222 HG23 -0.35 -0.01 -0.08 -0.04 0.93 0.45 1s5eA1 ILE 222 HD13 -0.08 0.00 -0.05 -0.04 0.88 0.71 1s5eA1 PHE 223 H -0.42 0.66 0.05 -0.55 8.34 8.07 1s5eA1 PHE 223 HA -0.44 0.00 0.43 -0.75 4.62 3.86 1s5eA1 PHE 223 HB2 -0.16 0.19 0.07 -0.04 3.15 3.20 1s5eA1 PHE 223 HB3 -0.10 -0.06 0.07 -0.04 3.06 2.93 1s5eA1 PHE 223 HD2 -0.43 -0.01 -0.11 -0.04 7.28 6.70 1s5eA1 PHE 223 HE2 -0.21 -0.01 -0.02 -0.04 7.38 7.11 1s5eA1 PHE 223 HZ -0.17 -0.02 -0.01 -0.04 7.32 7.08 1s5eA1 SER 224 H -0.08 0.42 -0.35 -0.55 8.46 7.91 1s5eA1 SER 224 HA 0.02 0.03 0.64 -0.75 4.49 4.42 1s5eA1 SER 224 HB2 -0.07 0.13 0.15 -0.04 3.95 4.12 1s5eA1 SER 224 HB3 -0.03 -0.10 0.02 -0.04 3.93 3.78 1s5eA1 GLY 225 H -0.06 0.49 -0.06 -0.55 8.43 8.26 1s5eA1 GLY 225 HA2 0.03 -0.00 0.55 -0.51 4.01 4.07 1s5eA1 GLY 225 HA3 0.04 0.08 0.34 -0.51 4.01 3.96 1s5eA1 TYR 226 H 0.16 0.43 -0.22 -0.55 8.29 8.11 1s5eA1 TYR 226 HA 0.03 0.02 0.45 -0.75 4.56 4.31 1s5eA1 TYR 226 HB2 0.08 0.14 0.09 -0.04 3.06 3.33 1s5eA1 TYR 226 HB3 0.01 -0.07 0.05 -0.04 2.98 2.93 1s5eA1 TYR 226 HD2 0.01 -0.04 -0.04 -0.04 7.15 7.05 1s5eA1 TYR 226 HE2 0.13 -0.02 -0.03 -0.04 6.85 6.90 1s5eA1 GLN 227 H 0.11 0.41 -0.64 -0.55 8.47 7.80 1s5eA1 GLN 227 HA 0.05 0.11 0.94 -0.75 4.36 4.71 1s5eA1 GLN 227 HB2 0.04 0.11 0.16 -0.04 2.15 2.42 1s5eA1 GLN 227 HB3 0.03 -0.11 0.22 -0.04 2.02 2.11 1s5eA1 GLN 227 HG2 0.03 -0.06 -0.03 -0.04 2.40 2.31 1s5eA1 GLN 227 HG3 0.09 0.07 -0.18 -0.04 2.39 2.33 1s5eA1 GLN 227 HE21 0.03 -0.10 -0.08 -0.04 6.97 6.78 1s5eA1 GLN 227 HE22 0.07 0.53 -0.10 -0.04 7.69 8.15 1s5eA1 SER 228 H 0.06 0.47 -0.22 -0.55 8.46 8.23 1s5eA1 SER 228 HA 0.02 0.10 0.59 -0.75 4.49 4.44 1s5eA1 SER 228 HB2 0.02 -0.07 0.19 -0.04 3.95 4.04 1s5eA1 SER 228 HB3 0.02 0.06 0.13 -0.04 3.93 4.10 1s5eA1 ASP 229 H 0.03 0.09 -0.53 -0.55 8.40 7.43 1s5eA1 ASP 229 HA 0.01 0.14 0.65 -0.75 4.63 4.68 1s5eA1 ASP 229 HB2 0.01 -0.05 0.01 -0.04 2.71 2.64 1s5eA1 ASP 229 HB3 0.01 0.02 -0.00 -0.04 2.70 2.69 1s5eA1 ILE 230 H 0.01 0.24 -0.20 -0.55 8.25 7.76 1s5eA1 ILE 230 HA 0.01 -0.02 0.29 -0.75 4.18 3.70 1s5eA1 ILE 230 HB 0.01 0.11 0.14 -0.04 1.89 2.11 1s5eA1 ILE 230 HG12 0.00 -0.03 0.02 -0.04 1.49 1.44 1s5eA1 ILE 230 HG13 0.01 -0.05 0.06 -0.04 1.21 1.20 1s5eA1 ILE 230 HG23 0.01 -0.04 -0.21 -0.04 0.93 0.64 1s5eA1 ILE 230 HD13 0.01 0.05 0.08 -0.04 0.88 0.97 1s5eA1 ASP 231 H 0.01 0.18 0.16 -0.55 8.40 8.20 1s5eA1 ASP 231 HA 0.02 0.15 0.77 -0.75 4.63 4.82 1s5eA1 ASP 231 HB2 0.02 0.18 0.06 -0.04 2.71 2.93 1s5eA1 ASP 231 HB3 0.03 -0.01 0.20 -0.04 2.70 2.87 1s5eA1 THR 232 H 0.03 0.27 -0.00 -0.55 8.28 8.02 1s5eA1 THR 232 HA 0.01 0.10 0.38 -0.75 4.39 4.13 1s5eA1 THR 232 HB 0.04 -0.03 0.11 -0.04 4.32 4.40 1s5eA1 THR 232 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 1s5eA1 HIS 233 H 0.13 0.12 -0.10 -0.55 8.41 8.01 1s5eA1 HIS 233 HA -0.00 0.08 0.30 -0.75 4.63 4.25 1s5eA1 HIS 233 HB2 -0.00 0.01 0.09 -0.04 3.26 3.32 1s5eA1 HIS 233 HB3 -0.00 -0.01 0.04 -0.04 3.20 3.19 1s5eA1 HIS 233 HD2 -0.00 0.00 0.01 -0.04 6.97 6.94 1s5eA1 HIS 233 HE1 -0.00 0.01 -0.06 -0.04 7.75 7.66 1s5eA1 ASN 234 H 0.09 0.08 -0.28 -0.55 8.53 7.87 1s5eA1 ASN 234 HA -0.00 0.05 0.41 -0.75 4.76 4.47 1s5eA1 ASN 234 HB2 0.05 -0.06 0.09 -0.04 2.88 2.92 1s5eA1 ASN 234 HB3 0.02 0.15 0.07 -0.04 2.79 2.99 1s5eA1 ASN 234 HD21 0.01 -0.01 0.04 -0.04 7.03 7.02 1s5eA1 ASN 234 HD22 0.03 -0.03 0.06 -0.04 7.74 7.76 1s5eA1 ARG 235 H -0.02 0.30 -0.30 -0.55 8.46 7.88 1s5eA1 ARG 235 HA -0.04 0.15 0.87 -0.75 4.34 4.57 1s5eA1 ARG 235 HB2 -0.02 0.07 0.06 -0.04 1.90 1.97 1s5eA1 ARG 235 HB3 -0.02 -0.04 0.05 -0.04 1.80 1.75 1s5eA1 ARG 235 HG2 -0.01 -0.03 -0.00 -0.04 1.67 1.59 1s5eA1 ARG 235 HG3 -0.01 0.00 -0.07 -0.04 1.67 1.55 1s5eA1 ARG 235 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 1s5eA1 ARG 235 HD3 -0.00 0.11 0.06 -0.04 3.22 3.35 1s5eA1 ILE 236 H -0.08 0.36 -0.03 -0.55 8.25 7.94