============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 3 0.840 14.063 7.587 5.778 -99.200 -91.000 TYR 5 0.840 24.853 2.469 6.474 -99.200 -91.000 TYR 8 0.840 19.183 5.797 8.055 -99.200 -91.000 TRP 14 1.040 22.674 17.742 -0.435 -99.200 -91.000 TRP6 14 1.020 21.854 19.406 1.037 -99.200 -91.000 HIS 18 0.900 25.203 20.641 -0.500 -99.200 -91.000 HIS 21 0.900 29.738 25.742 10.240 -99.200 -91.000 PHE 46 1.000 22.725 23.255 4.974 -99.200 -91.000 TYR 48 0.840 13.954 19.952 9.900 -99.200 -91.000 PHE 54 1.000 16.485 16.108 7.954 -99.200 -91.000 HIS 62 0.900 3.679 26.221 6.914 -99.200 -91.000 PHE 68 1.000 24.893 21.297 10.085 -99.200 -91.000 PHE 70 1.000 32.489 26.036 15.970 -99.200 -91.000 PHE 83 1.000 10.769 15.711 11.064 -99.200 -91.000 HIS 84 0.900 6.024 16.526 17.746 -99.200 -91.000 TYR 86 0.840 1.815 15.448 18.009 -99.200 -91.000 TYR 89 0.840 5.978 13.462 9.972 -99.200 -91.000 TRP 92 1.040 9.702 3.757 9.243 -99.200 -91.000 TRP6 92 1.020 9.736 4.931 7.181 -99.200 -91.000 PHE 96 1.000 16.766 10.371 7.244 -99.200 -91.000 PHE 101 1.000 20.864 15.398 14.087 -99.200 -91.000 HIS 102 0.900 26.770 6.834 14.244 -99.200 -91.000 PHE 122 1.000 8.784 17.225 38.724 -99.200 -91.000 HIS 133 0.900 13.253 6.082 27.695 -99.200 -91.000 PHE 139 1.000 6.433 -1.059 28.461 -99.200 -91.000 PHE 153 1.000 22.430 3.523 10.957 -99.200 -91.000 PHE 157 1.000 17.200 -9.405 20.508 -99.200 -91.000 TYR 164 0.840 17.158 9.573 29.251 -99.200 -91.000 TRP 176 1.040 19.067 24.902 39.000 -99.200 -91.000 TRP6 176 1.020 17.859 25.688 37.126 -99.200 -91.000 TYR 190 0.840 9.130 12.569 28.181 -99.200 -91.000 PHE 198 1.000 -2.673 18.798 26.277 -99.200 -91.000 HIS 228 0.900 20.558 0.186 16.963 -99.200 -91.000 PHE 234 1.000 21.294 17.257 30.111 -99.200 -91.000 PHE 236 1.000 16.612 21.209 28.998 -99.200 -91.000 TYR 247 0.840 -12.353 12.130 38.087 -99.200 -91.000 HIS 255 0.900 0.470 24.249 21.143 -99.200 -91.000 PHE 272 1.000 20.539 23.416 33.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rr6A1 ASN 3 HA -2.13 -0.18 0.21 -0.75 4.76 1.90 1rr6A1 ASN 3 HB2 -0.23 0.16 0.06 -0.04 2.88 2.83 1rr6A1 ASN 3 HB3 -0.24 0.03 0.10 -0.04 2.79 2.64 1rr6A1 ASN 3 HD21 0.35 -0.01 -0.01 -0.04 7.03 7.32 1rr6A1 ASN 3 HD22 0.10 0.10 -0.01 -0.04 7.74 7.90 1rr6A1 GLY 4 H -3.51 0.06 0.04 -0.55 8.43 4.47 1rr6A1 GLY 4 HA2 -0.61 0.07 0.33 -0.51 4.01 3.29 1rr6A1 GLY 4 HA3 -1.02 -0.03 0.30 -0.51 4.01 2.76 1rr6A1 TYR 5 H -0.51 0.08 -0.54 -0.55 8.29 6.77 1rr6A1 TYR 5 HA -0.23 0.08 0.89 -0.75 4.56 4.54 1rr6A1 TYR 5 HB2 -0.13 0.02 0.05 -0.04 3.06 2.96 1rr6A1 TYR 5 HB3 -0.59 0.04 -0.05 -0.04 2.98 2.35 1rr6A1 TYR 5 HD2 -0.00 0.01 -0.02 -0.04 7.15 7.10 1rr6A1 TYR 5 HE2 -0.28 -0.01 0.04 -0.04 6.85 6.56 1rr6A1 THR 6 H 0.00 0.08 0.17 -0.55 8.28 7.97 1rr6A1 THR 6 HA 0.10 0.23 0.56 -0.75 4.39 4.52 1rr6A1 THR 6 HB 0.08 -0.06 0.18 -0.04 4.32 4.48 1rr6A1 THR 6 HG23 -0.01 0.06 0.04 -0.04 1.22 1.27 1rr6A1 TYR 7 H 0.27 0.18 0.16 -0.55 8.29 8.35 1rr6A1 TYR 7 HA 0.47 0.19 0.39 -0.75 4.56 4.85 1rr6A1 TYR 7 HB2 0.06 0.04 0.13 -0.04 3.06 3.25 1rr6A1 TYR 7 HB3 0.04 -0.03 0.08 -0.04 2.98 3.04 1rr6A1 TYR 7 HD2 -0.18 -0.01 -0.07 -0.04 7.15 6.85 1rr6A1 TYR 7 HE2 -0.70 0.07 -0.06 -0.04 6.85 6.11 1rr6A1 GLU 8 H 0.16 0.06 -0.16 -0.55 8.60 8.11 1rr6A1 GLU 8 HA 0.05 0.11 0.39 -0.75 4.29 4.08 1rr6A1 GLU 8 HB2 0.05 -0.02 0.03 -0.04 2.09 2.11 1rr6A1 GLU 8 HB3 0.05 0.05 -0.01 -0.04 1.99 2.05 1rr6A1 GLU 8 HG2 0.11 -0.07 0.06 -0.04 2.34 2.40 1rr6A1 GLU 8 HG3 0.06 0.05 0.02 -0.04 2.34 2.43 1rr6A1 ASP 9 H 0.03 0.11 -0.35 -0.55 8.40 7.64 1rr6A1 ASP 9 HA 0.01 0.03 0.31 -0.75 4.63 4.22 1rr6A1 ASP 9 HB2 -0.10 0.17 0.04 -0.04 2.71 2.78 1rr6A1 ASP 9 HB3 -0.04 0.07 -0.02 -0.04 2.70 2.67 1rr6A1 TYR 10 H 0.03 0.27 -0.38 -0.55 8.29 7.65 1rr6A1 TYR 10 HA -0.00 0.07 0.35 -0.75 4.56 4.22 1rr6A1 TYR 10 HB2 -0.20 0.13 0.12 -0.04 3.06 3.07 1rr6A1 TYR 10 HB3 -0.01 0.06 -0.07 -0.04 2.98 2.91 1rr6A1 TYR 10 HD2 -0.11 -0.03 -0.05 -0.04 7.15 6.92 1rr6A1 TYR 10 HE2 0.09 0.03 -0.09 -0.04 6.85 6.84 1rr6A1 LYS 11 H -0.09 0.35 -0.13 -0.55 8.42 8.00 1rr6A1 LYS 11 HA -0.03 0.08 0.37 -0.75 4.32 3.98 1rr6A1 LYS 11 HB2 -0.15 0.05 0.16 -0.04 1.87 1.89 1rr6A1 LYS 11 HB3 0.00 -0.01 0.13 -0.04 1.79 1.88 1rr6A1 LYS 11 HG2 0.04 -0.04 -0.01 -0.04 1.46 1.41 1rr6A1 LYS 11 HG3 0.02 -0.00 0.01 -0.04 1.46 1.44 1rr6A1 LYS 11 HD2 -0.13 0.03 0.02 -0.04 1.69 1.56 1rr6A1 LYS 11 HD3 0.10 -0.05 -0.01 -0.04 1.68 1.68 1rr6A1 LYS 11 HE2 0.11 0.02 -0.00 -0.04 2.99 3.07 1rr6A1 LYS 11 HE3 0.07 -0.04 -0.00 -0.04 2.99 2.97 1rr6A1 ASN 12 H 0.03 0.73 0.03 -0.55 8.53 8.78 1rr6A1 ASN 12 HA 0.08 -0.02 0.33 -0.75 4.76 4.40 1rr6A1 ASN 12 HB2 0.04 0.08 0.02 -0.04 2.88 2.98 1rr6A1 ASN 12 HB3 0.06 -0.03 -0.01 -0.04 2.79 2.76 1rr6A1 ASN 12 HD21 0.04 -0.06 -0.01 -0.04 7.03 6.96 1rr6A1 ASN 12 HD22 0.06 -0.00 0.01 -0.04 7.74 7.76 1rr6A1 THR 13 H 0.09 0.46 -0.41 -0.55 8.28 7.87 1rr6A1 THR 13 HA 0.09 0.00 0.40 -0.75 4.39 4.13 1rr6A1 THR 13 HB 0.12 0.12 0.10 -0.04 4.32 4.62 1rr6A1 THR 13 HG23 0.23 -0.03 -0.15 -0.04 1.22 1.23 1rr6A1 ALA 14 H 0.08 0.52 -0.07 -0.55 8.40 8.38 1rr6A1 ALA 14 HA 0.12 0.01 0.39 -0.75 4.34 4.10 1rr6A1 ALA 14 HB3 0.06 0.04 0.06 -0.04 1.41 1.53 1rr6A1 GLU 15 H 0.09 0.74 0.03 -0.55 8.60 8.91 1rr6A1 GLU 15 HA 0.06 0.03 0.37 -0.75 4.29 4.00 1rr6A1 GLU 15 HB2 0.10 0.03 0.08 -0.04 2.09 2.27 1rr6A1 GLU 15 HB3 0.08 -0.05 -0.01 -0.04 1.99 1.96 1rr6A1 GLU 15 HG2 0.05 0.00 0.01 -0.04 2.34 2.36 1rr6A1 GLU 15 HG3 0.05 0.12 0.02 -0.04 2.34 2.50 1rr6A1 TRP 16 H 0.27 0.59 -0.20 -0.55 7.97 8.07 1rr6A1 TRP 16 HA 0.00 -0.04 0.32 -0.75 4.62 4.15 1rr6A1 TRP 16 HB2 -0.05 0.04 0.16 -0.04 3.23 3.33 1rr6A1 TRP 16 HB3 -0.10 0.13 0.14 -0.04 3.23 3.35 1rr6A1 TRP 16 HD1 -0.06 -0.06 0.03 -0.04 7.22 7.08 1rr6A1 TRP 16 HE1 -0.13 -0.06 0.03 -0.04 10.20 9.99 1rr6A1 TRP 16 HE3 -0.34 0.09 -0.25 -0.04 7.59 7.05 1rr6A1 TRP 16 HZ2 -0.08 -0.06 0.02 -0.04 7.44 7.27 1rr6A1 TRP 16 HZ3 -0.68 -0.04 -0.10 -0.04 7.13 6.27 1rr6A1 TRP 16 HH2 0.11 -0.09 -0.08 -0.04 7.19 7.09 1rr6A1 LEU 17 H 0.25 0.50 -0.25 -0.55 8.37 8.32 1rr6A1 LEU 17 HA -0.29 -0.02 0.42 -0.75 4.35 3.70 1rr6A1 LEU 17 HB2 0.13 0.18 0.18 -0.04 1.64 2.09 1rr6A1 LEU 17 HB3 -0.00 -0.05 -0.03 -0.04 1.64 1.51 1rr6A1 LEU 17 HG 0.28 0.09 0.03 -0.04 1.64 2.01 1rr6A1 LEU 17 HD13 0.26 -0.03 -0.09 -0.04 0.93 1.03 1rr6A1 LEU 17 HD23 -0.18 -0.03 -0.05 -0.04 0.89 0.59 1rr6A1 LEU 18 H 0.03 0.70 0.04 -0.55 8.37 8.59 1rr6A1 LEU 18 HA -0.05 0.09 0.43 -0.75 4.35 4.07 1rr6A1 LEU 18 HB2 0.02 0.01 0.19 -0.04 1.64 1.81 1rr6A1 LEU 18 HB3 -0.00 -0.07 0.04 -0.04 1.64 1.57 1rr6A1 LEU 18 HG 0.05 0.12 0.01 -0.04 1.64 1.78 1rr6A1 LEU 18 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 1rr6A1 LEU 18 HD23 0.03 0.02 0.10 -0.04 0.89 0.99 1rr6A1 SER 19 H -0.04 0.62 -0.24 -0.55 8.46 8.25 1rr6A1 SER 19 HA -0.08 0.10 0.65 -0.75 4.49 4.40 1rr6A1 SER 19 HB2 -0.08 -0.12 0.16 -0.04 3.95 3.87 1rr6A1 SER 19 HB3 -0.02 -0.04 0.07 -0.04 3.93 3.89 1rr6A1 HIS 20 H -0.16 0.59 -0.48 -0.55 8.41 7.81 1rr6A1 HIS 20 HA -0.28 0.08 0.93 -0.75 4.63 4.60 1rr6A1 HIS 20 HB2 -0.86 0.14 0.16 -0.04 3.26 2.67 1rr6A1 HIS 20 HB3 -0.27 -0.14 0.15 -0.04 3.20 2.89 1rr6A1 HIS 20 HD2 -0.40 -0.08 0.05 -0.04 6.97 6.48 1rr6A1 HIS 20 HE1 -0.51 -0.10 -0.01 -0.04 7.75 7.08 1rr6A1 THR 21 H -0.15 0.53 0.04 -0.55 8.28 8.15 1rr6A1 THR 21 HA -0.17 -0.00 0.65 -0.75 4.39 4.11 1rr6A1 THR 21 HB -0.10 0.06 -0.12 -0.04 4.32 4.12 1rr6A1 THR 21 HG23 -0.55 0.16 -0.05 -0.04 1.22 0.74 1rr6A1 LYS 22 H -0.13 0.07 0.16 -0.55 8.42 7.96 1rr6A1 LYS 22 HA -0.02 0.22 0.66 -0.75 4.32 4.43 1rr6A1 LYS 22 HB2 0.07 -0.06 0.10 -0.04 1.87 1.94 1rr6A1 LYS 22 HB3 0.08 -0.01 0.06 -0.04 1.79 1.88 1rr6A1 LYS 22 HG2 -0.04 -0.00 -0.05 -0.04 1.46 1.33 1rr6A1 LYS 22 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 1rr6A1 LYS 22 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 1rr6A1 LYS 22 HD3 -0.02 0.14 0.05 -0.04 1.68 1.81 1rr6A1 LYS 22 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1rr6A1 LYS 22 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.90 1rr6A1 HIS 23 H -0.07 -0.08 -0.11 -0.55 8.41 7.61 1rr6A1 HIS 23 HA -0.01 0.01 0.42 -0.75 4.63 4.30 1rr6A1 HIS 23 HB2 -0.11 0.03 0.03 -0.04 3.26 3.16 1rr6A1 HIS 23 HB3 0.01 0.02 0.01 -0.04 3.20 3.19 1rr6A1 HIS 23 HD2 0.14 -0.12 -0.13 -0.04 6.97 6.81 1rr6A1 HIS 23 HE1 0.07 -0.04 0.02 -0.04 7.75 7.77 1rr6A1 ARG 24 H 0.03 0.07 0.03 -0.55 8.46 8.04 1rr6A1 ARG 24 HA 0.08 0.24 0.70 -0.75 4.34 4.60 1rr6A1 ARG 24 HB2 0.04 -0.13 0.18 -0.04 1.90 1.94 1rr6A1 ARG 24 HB3 0.03 0.08 0.09 -0.04 1.80 1.97 1rr6A1 ARG 24 HG2 0.04 0.14 -0.55 -0.04 1.67 1.25 1rr6A1 ARG 24 HG3 0.03 -0.11 -0.02 -0.04 1.67 1.53 1rr6A1 ARG 24 HD2 0.03 -0.03 0.05 -0.04 3.22 3.23 1rr6A1 ARG 24 HD3 0.03 0.13 0.13 -0.04 3.22 3.47 1rr6A1 PRO 25 HA -0.06 -0.02 0.41 -0.51 4.44 4.27 1rr6A1 PRO 25 HB2 -0.10 0.00 -0.31 -0.04 2.28 1.83 1rr6A1 PRO 25 HB3 -0.02 0.24 -0.26 -0.04 2.02 1.94 1rr6A1 PRO 25 HG2 0.07 0.03 -0.16 -0.04 2.03 1.92 1rr6A1 PRO 25 HG3 0.16 -0.03 -0.11 -0.04 2.03 2.00 1rr6A1 PRO 25 HD2 0.18 0.23 0.06 -0.04 3.68 4.11 1rr6A1 PRO 25 HD3 0.38 0.06 -0.17 -0.04 3.65 3.88 1rr6A1 GLN 26 H -0.06 0.66 0.39 -0.55 8.47 8.92 1rr6A1 GLN 26 HA -0.01 0.26 0.79 -0.75 4.36 4.65 1rr6A1 GLN 26 HB2 0.00 0.03 0.07 -0.04 2.15 2.21 1rr6A1 GLN 26 HB3 -0.02 -0.04 0.19 -0.04 2.02 2.12 1rr6A1 GLN 26 HG2 -0.00 -0.06 -0.25 -0.04 2.40 2.04 1rr6A1 GLN 26 HG3 0.01 0.01 0.07 -0.04 2.39 2.44 1rr6A1 GLN 26 HE21 0.01 0.15 0.07 -0.04 6.97 7.16 1rr6A1 GLN 26 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 1rr6A1 VAL 27 H -0.07 0.41 0.32 -0.55 8.24 8.35 1rr6A1 VAL 27 HA -0.05 0.24 1.09 -0.75 4.13 4.66 1rr6A1 VAL 27 HB -0.06 -0.06 -0.03 -0.04 2.12 1.93 1rr6A1 VAL 27 HG13 -0.02 -0.00 -0.19 -0.04 0.97 0.72 1rr6A1 VAL 27 HG23 -0.02 0.02 -0.13 -0.04 0.95 0.78 1rr6A1 ALA 28 H -0.10 0.73 0.39 -0.55 8.40 8.88 1rr6A1 ALA 28 HA -0.42 0.27 0.96 -0.75 4.34 4.40 1rr6A1 ALA 28 HB3 -0.55 -0.02 0.02 -0.04 1.41 0.82 1rr6A1 ILE 29 H -0.24 0.74 0.40 -0.55 8.25 8.61 1rr6A1 ILE 29 HA -0.04 0.27 1.20 -0.75 4.18 4.85 1rr6A1 ILE 29 HB -0.06 -0.07 0.03 -0.04 1.89 1.75 1rr6A1 ILE 29 HG12 -0.01 0.07 -0.28 -0.04 1.49 1.22 1rr6A1 ILE 29 HG13 -0.08 -0.01 -0.43 -0.04 1.21 0.64 1rr6A1 ILE 29 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.66 1rr6A1 ILE 29 HD13 -0.00 0.01 -0.19 -0.04 0.88 0.65 1rr6A1 ILE 30 H -0.03 0.85 0.36 -0.55 8.25 8.87 1rr6A1 ILE 30 HA -0.00 0.13 1.03 -0.75 4.18 4.58 1rr6A1 ILE 30 HB -0.04 -0.04 0.26 -0.04 1.89 2.03 1rr6A1 ILE 30 HG12 0.08 0.03 -0.04 -0.04 1.49 1.53 1rr6A1 ILE 30 HG13 0.08 0.00 -0.29 -0.04 1.21 0.96 1rr6A1 ILE 30 HG23 -0.07 -0.01 -0.10 -0.04 0.93 0.71 1rr6A1 ILE 30 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.80 1rr6A1 CYS 31 H -0.01 0.51 0.22 -0.55 8.50 8.67 1rr6A1 CYS 31 HA -0.04 0.03 0.54 -0.75 4.58 4.36 1rr6A1 CYS 31 HB2 0.01 -0.03 0.19 -0.04 2.97 3.10 1rr6A1 CYS 31 HB3 0.01 -0.06 -0.34 -0.04 2.97 2.54 1rr6A1 GLY 32 H -0.09 0.08 -0.03 -0.55 8.43 7.85 1rr6A1 GLY 32 HA2 -0.01 0.08 0.43 -0.51 4.01 4.00 1rr6A1 GLY 32 HA3 -0.05 -0.04 0.14 -0.51 4.01 3.55 1rr6A1 SER 33 H 0.07 0.01 0.14 -0.55 8.46 8.13 1rr6A1 SER 33 HA 0.08 0.04 0.43 -0.75 4.49 4.29 1rr6A1 SER 33 HB2 0.14 0.00 0.15 -0.04 3.95 4.20 1rr6A1 SER 33 HB3 0.09 -0.04 0.14 -0.04 3.93 4.08 1rr6A1 GLY 34 H 0.05 0.13 0.18 -0.55 8.43 8.25 1rr6A1 GLY 34 HA2 0.04 0.03 0.32 -0.51 4.01 3.88 1rr6A1 GLY 34 HA3 0.03 0.08 0.34 -0.51 4.01 3.96 1rr6A1 LEU 35 H 0.04 0.30 -0.29 -0.55 8.37 7.88 1rr6A1 LEU 35 HA 0.07 0.28 0.81 -0.75 4.35 4.75 1rr6A1 LEU 35 HB2 0.02 -0.07 -0.15 -0.04 1.64 1.40 1rr6A1 LEU 35 HB3 0.09 0.05 0.01 -0.04 1.64 1.75 1rr6A1 LEU 35 HG 0.02 0.06 -0.78 -0.04 1.64 0.91 1rr6A1 LEU 35 HD13 -0.05 -0.06 -0.20 -0.04 0.93 0.58 1rr6A1 LEU 35 HD23 0.08 0.04 -0.43 -0.04 0.89 0.54 1rr6A1 GLY 36 H 0.04 0.04 -0.03 -0.55 8.43 7.93 1rr6A1 GLY 36 HA2 0.02 0.11 0.35 -0.51 4.01 3.99 1rr6A1 GLY 36 HA3 0.03 0.06 0.30 -0.51 4.01 3.89 1rr6A1 GLY 37 H 0.04 0.09 -0.74 -0.55 8.43 7.28 1rr6A1 GLY 37 HA2 0.03 0.08 0.32 -0.51 4.01 3.93 1rr6A1 GLY 37 HA3 0.04 0.09 0.17 -0.51 4.01 3.80 1rr6A1 LEU 38 H 0.05 0.36 -0.31 -0.55 8.37 7.93 1rr6A1 LEU 38 HA 0.05 0.01 0.27 -0.75 4.35 3.92 1rr6A1 LEU 38 HB2 0.04 0.03 -0.03 -0.04 1.64 1.64 1rr6A1 LEU 38 HB3 0.04 0.04 -0.14 -0.04 1.64 1.53 1rr6A1 LEU 38 HG 0.09 -0.01 0.01 -0.04 1.64 1.68 1rr6A1 LEU 38 HD13 0.10 0.01 -0.11 -0.04 0.93 0.89 1rr6A1 LEU 38 HD23 0.07 0.01 0.02 -0.04 0.89 0.96 1rr6A1 THR 39 H 0.03 0.33 -0.66 -0.55 8.28 7.43 1rr6A1 THR 39 HA 0.02 0.03 0.24 -0.75 4.39 3.93 1rr6A1 THR 39 HB 0.01 -0.01 0.04 -0.04 4.32 4.33 1rr6A1 THR 39 HG23 0.02 0.02 -0.07 -0.04 1.22 1.14 1rr6A1 ASP 40 H 0.03 0.71 -0.17 -0.55 8.40 8.42 1rr6A1 ASP 40 HA 0.03 0.04 0.39 -0.75 4.63 4.33 1rr6A1 ASP 40 HB2 0.03 -0.03 0.06 -0.04 2.71 2.74 1rr6A1 ASP 40 HB3 0.02 -0.03 0.01 -0.04 2.70 2.66 1rr6A1 LYS 41 H 0.03 0.16 -0.17 -0.55 8.42 7.89 1rr6A1 LYS 41 HA 0.03 0.03 0.33 -0.75 4.32 3.96 1rr6A1 LYS 41 HB2 0.04 0.11 0.04 -0.04 1.87 2.02 1rr6A1 LYS 41 HB3 0.03 -0.05 0.09 -0.04 1.79 1.82 1rr6A1 LYS 41 HG2 0.03 -0.02 -0.04 -0.04 1.46 1.39 1rr6A1 LYS 41 HG3 0.04 -0.04 -0.01 -0.04 1.46 1.41 1rr6A1 LYS 41 HD2 0.04 -0.07 -0.10 -0.04 1.69 1.52 1rr6A1 LYS 41 HD3 0.04 0.03 -0.08 -0.04 1.68 1.63 1rr6A1 LYS 41 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.93 1rr6A1 LYS 41 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 1rr6A1 LEU 42 H 0.04 0.26 -0.63 -0.55 8.37 7.50 1rr6A1 LEU 42 HA 0.06 0.25 0.60 -0.75 4.35 4.51 1rr6A1 LEU 42 HB2 0.05 0.08 -0.05 -0.04 1.64 1.68 1rr6A1 LEU 42 HB3 0.07 -0.12 -0.12 -0.04 1.64 1.42 1rr6A1 LEU 42 HG 0.03 0.04 -0.13 -0.04 1.64 1.53 1rr6A1 LEU 42 HD13 0.01 -0.04 -0.36 -0.04 0.93 0.50 1rr6A1 LEU 42 HD23 0.02 -0.04 -0.38 -0.04 0.89 0.45 1rr6A1 THR 43 H 0.12 0.40 0.40 -0.55 8.28 8.65 1rr6A1 THR 43 HA 0.07 0.20 1.01 -0.75 4.39 4.91 1rr6A1 THR 43 HB 0.05 -0.04 0.08 -0.04 4.32 4.37 1rr6A1 THR 43 HG23 0.04 0.05 -0.06 -0.04 1.22 1.21 1rr6A1 GLN 44 H 0.08 0.18 0.18 -0.55 8.47 8.35 1rr6A1 GLN 44 HA 0.11 0.04 0.31 -0.75 4.36 4.06 1rr6A1 GLN 44 HB2 0.21 0.19 0.17 -0.04 2.15 2.68 1rr6A1 GLN 44 HB3 0.22 0.00 0.20 -0.04 2.02 2.41 1rr6A1 GLN 44 HG2 0.07 0.01 0.02 -0.04 2.40 2.46 1rr6A1 GLN 44 HG3 0.07 -0.06 -0.22 -0.04 2.39 2.14 1rr6A1 GLN 44 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 1rr6A1 GLN 44 HE22 -0.03 -0.02 -0.04 -0.04 7.69 7.56 1rr6A1 ALA 45 H 0.10 0.03 -0.26 -0.55 8.40 7.72 1rr6A1 ALA 45 HA 0.16 0.36 0.45 -0.75 4.34 4.56 1rr6A1 ALA 45 HB3 0.07 -0.01 -0.06 -0.04 1.41 1.36 1rr6A1 GLN 46 H 0.19 0.43 0.22 -0.55 8.47 8.76 1rr6A1 GLN 46 HA -0.07 0.10 0.92 -0.75 4.36 4.56 1rr6A1 GLN 46 HB2 -0.23 0.03 0.08 -0.04 2.15 1.99 1rr6A1 GLN 46 HB3 -0.11 -0.06 0.16 -0.04 2.02 1.97 1rr6A1 GLN 46 HG2 -0.43 0.09 -0.01 -0.04 2.40 2.01 1rr6A1 GLN 46 HG3 -0.22 -0.03 0.09 -0.04 2.39 2.18 1rr6A1 GLN 46 HE21 -0.10 0.44 0.35 -0.04 6.97 7.62 1rr6A1 GLN 46 HE22 -0.54 -0.02 0.07 -0.04 7.69 7.17 1rr6A1 ILE 47 H -0.12 0.15 0.16 -0.55 8.25 7.88 1rr6A1 ILE 47 HA 0.08 0.23 0.97 -0.75 4.18 4.71 1rr6A1 ILE 47 HB -0.06 -0.01 0.05 -0.04 1.89 1.83 1rr6A1 ILE 47 HG12 0.02 0.01 -0.19 -0.04 1.49 1.30 1rr6A1 ILE 47 HG13 -0.00 0.04 -0.21 -0.04 1.21 1.00 1rr6A1 ILE 47 HG23 -0.00 -0.02 -0.22 -0.04 0.93 0.65 1rr6A1 ILE 47 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 1rr6A1 PHE 48 H 0.19 0.39 0.18 -0.55 8.34 8.55 1rr6A1 PHE 48 HA 0.10 0.11 0.79 -0.75 4.62 4.87 1rr6A1 PHE 48 HB2 0.21 0.07 0.18 -0.04 3.15 3.57 1rr6A1 PHE 48 HB3 0.17 0.03 -0.04 -0.04 3.06 3.19 1rr6A1 PHE 48 HD2 0.33 -0.03 -0.06 -0.04 7.28 7.48 1rr6A1 PHE 48 HE2 -0.19 -0.03 -0.05 -0.04 7.38 7.07 1rr6A1 PHE 48 HZ -0.19 0.34 -0.09 -0.04 7.32 7.34 1rr6A1 ASP 49 H 0.14 0.15 0.11 -0.55 8.40 8.25 1rr6A1 ASP 49 HA -0.08 0.13 0.66 -0.75 4.63 4.59 1rr6A1 ASP 49 HB2 0.07 -0.05 0.09 -0.04 2.71 2.77 1rr6A1 ASP 49 HB3 0.02 -0.00 0.12 -0.04 2.70 2.79 1rr6A1 TYR 50 H -0.17 0.87 0.41 -0.55 8.29 8.85 1rr6A1 TYR 50 HA -0.24 0.11 0.35 -0.75 4.56 4.02 1rr6A1 TYR 50 HB2 0.19 -0.12 0.12 -0.04 3.06 3.21 1rr6A1 TYR 50 HB3 0.37 0.09 -0.07 -0.04 2.98 3.32 1rr6A1 TYR 50 HD2 -0.02 -0.03 -0.08 -0.04 7.15 6.99 1rr6A1 TYR 50 HE2 -0.02 0.01 -0.24 -0.04 6.85 6.56 1rr6A1 SER 51 H 0.15 0.04 -0.13 -0.55 8.46 7.98 1rr6A1 SER 51 HA 0.10 0.07 0.25 -0.75 4.49 4.16 1rr6A1 SER 51 HB2 0.07 0.04 0.04 -0.04 3.95 4.06 1rr6A1 SER 51 HB3 0.10 -0.05 0.09 -0.04 3.93 4.04 1rr6A1 GLU 52 H 0.06 0.19 -0.51 -0.55 8.60 7.79 1rr6A1 GLU 52 HA -0.02 0.11 0.64 -0.75 4.29 4.27 1rr6A1 GLU 52 HB2 0.19 0.02 0.09 -0.04 2.09 2.36 1rr6A1 GLU 52 HB3 0.12 -0.08 0.03 -0.04 1.99 2.01 1rr6A1 GLU 52 HG2 0.15 -0.06 0.08 -0.04 2.34 2.46 1rr6A1 GLU 52 HG3 0.28 0.13 -0.07 -0.04 2.34 2.65 1rr6A1 ILE 53 H -0.12 0.47 -0.20 -0.55 8.25 7.85 1rr6A1 ILE 53 HA -1.04 0.15 0.62 -0.75 4.18 3.16 1rr6A1 ILE 53 HB -0.40 -0.02 0.15 -0.04 1.89 1.58 1rr6A1 ILE 53 HG12 -0.14 0.02 -0.09 -0.04 1.49 1.24 1rr6A1 ILE 53 HG13 -0.12 0.15 -0.03 -0.04 1.21 1.18 1rr6A1 ILE 53 HG23 -0.19 0.04 -0.13 -0.04 0.93 0.61 1rr6A1 ILE 53 HD13 -0.49 -0.03 -0.10 -0.04 0.88 0.22 1rr6A1 PRO 54 HA -0.20 -0.03 0.40 -0.51 4.44 4.09 1rr6A1 PRO 54 HB2 -0.26 0.02 -0.01 -0.04 2.28 1.99 1rr6A1 PRO 54 HB3 -0.20 -0.04 0.03 -0.04 2.02 1.77 1rr6A1 PRO 54 HG2 -0.95 0.03 0.07 -0.04 2.03 1.14 1rr6A1 PRO 54 HG3 -0.52 0.01 0.07 -0.04 2.03 1.56 1rr6A1 PRO 54 HD2 -2.07 0.07 0.24 -0.04 3.68 1.87 1rr6A1 PRO 54 HD3 -1.35 0.53 0.34 -0.04 3.65 3.13 1rr6A1 ASN 55 H -0.08 0.09 0.13 -0.55 8.53 8.12 1rr6A1 ASN 55 HA -0.09 -0.04 0.26 -0.75 4.76 4.14 1rr6A1 ASN 55 HB2 -0.00 0.25 -0.09 -0.04 2.88 3.00 1rr6A1 ASN 55 HB3 -0.49 -0.06 0.09 -0.04 2.79 2.29 1rr6A1 ASN 55 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.92 1rr6A1 ASN 55 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 1rr6A1 PHE 56 H 0.12 0.44 -0.47 -0.55 8.34 7.89 1rr6A1 PHE 56 HA -0.05 0.08 0.42 -0.75 4.62 4.32 1rr6A1 PHE 56 HB2 -0.01 0.42 0.05 -0.04 3.15 3.57 1rr6A1 PHE 56 HB3 0.02 -0.11 -0.21 -0.04 3.06 2.72 1rr6A1 PHE 56 HD2 -0.07 0.06 -0.13 -0.04 7.28 7.10 1rr6A1 PHE 56 HE2 -0.35 -0.02 -0.10 -0.04 7.38 6.88 1rr6A1 PHE 56 HZ -0.08 -0.05 -0.08 -0.04 7.32 7.07 1rr6A1 PRO 57 HA -0.28 0.01 0.34 -0.51 4.44 4.00 1rr6A1 PRO 57 HB2 -2.10 -0.07 0.00 -0.04 2.28 0.07 1rr6A1 PRO 57 HB3 -0.95 -0.04 -0.05 -0.04 2.02 0.94 1rr6A1 PRO 57 HG2 -0.71 0.21 0.04 -0.04 2.03 1.53 1rr6A1 PRO 57 HG3 -0.42 0.02 0.07 -0.04 2.03 1.67 1rr6A1 PRO 57 HD2 -0.63 0.03 0.14 -0.04 3.68 3.18 1rr6A1 PRO 57 HD3 -0.55 0.28 0.23 -0.04 3.65 3.57 1rr6A1 ARG 58 H -0.06 0.11 0.14 -0.55 8.46 8.09 1rr6A1 ARG 58 HA 0.13 0.02 0.47 -0.75 4.34 4.21 1rr6A1 ARG 58 HB2 0.03 0.08 0.08 -0.04 1.90 2.06 1rr6A1 ARG 58 HB3 0.04 -0.04 0.09 -0.04 1.80 1.84 1rr6A1 ARG 58 HG2 0.10 0.15 -0.09 -0.04 1.67 1.79 1rr6A1 ARG 58 HG3 0.12 -0.09 0.01 -0.04 1.67 1.67 1rr6A1 ARG 58 HD2 0.04 0.06 0.01 -0.04 3.22 3.29 1rr6A1 ARG 58 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.20 1rr6A1 SER 59 H 0.28 0.08 0.13 -0.55 8.46 8.40 1rr6A1 SER 59 HA 0.33 -0.04 0.29 -0.75 4.49 4.33 1rr6A1 SER 59 HB2 0.41 0.05 0.08 -0.04 3.95 4.46 1rr6A1 SER 59 HB3 0.21 0.02 0.03 -0.04 3.93 4.15 1rr6A1 THR 60 H 0.19 0.00 0.13 -0.55 8.28 8.06 1rr6A1 THR 60 HA 0.02 0.19 0.50 -0.75 4.39 4.34 1rr6A1 THR 60 HB -0.04 0.06 0.12 -0.04 4.32 4.41 1rr6A1 THR 60 HG23 -0.15 0.04 0.07 -0.04 1.22 1.14 1rr6A1 VAL 61 H -0.03 0.06 0.06 -0.55 8.24 7.79 1rr6A1 VAL 61 HA -0.36 0.19 0.57 -0.75 4.13 3.78 1rr6A1 VAL 61 HB -0.04 -0.02 0.08 -0.04 2.12 2.09 1rr6A1 VAL 61 HG13 0.02 0.02 0.06 -0.04 0.97 1.02 1rr6A1 VAL 61 HG23 0.01 0.03 -0.25 -0.04 0.95 0.70 1rr6A1 PRO 62 HA -0.00 0.15 0.53 -0.51 4.44 4.60 1rr6A1 PRO 62 HB2 0.07 -0.19 0.21 -0.04 2.28 2.32 1rr6A1 PRO 62 HB3 0.09 0.07 0.12 -0.04 2.02 2.26 1rr6A1 PRO 62 HG2 0.17 0.08 0.10 -0.04 2.03 2.34 1rr6A1 PRO 62 HG3 0.09 0.08 0.10 -0.04 2.03 2.26 1rr6A1 PRO 62 HD2 0.01 0.03 -0.03 -0.04 3.68 3.64 1rr6A1 PRO 62 HD3 0.02 -0.07 0.05 -0.04 3.65 3.61 1rr6A1 GLY 63 H 0.01 -0.01 0.09 -0.55 8.43 7.97 1rr6A1 GLY 63 HA2 0.08 0.34 0.87 -0.51 4.01 4.79 1rr6A1 GLY 63 HA3 0.07 0.00 0.28 -0.51 4.01 3.85 1rr6A1 HIS 64 H -0.09 -0.03 -0.06 -0.55 8.41 7.68 1rr6A1 HIS 64 HA 0.08 0.05 0.23 -0.75 4.63 4.24 1rr6A1 HIS 64 HB2 0.04 0.16 0.07 -0.04 3.26 3.49 1rr6A1 HIS 64 HB3 0.05 0.02 0.14 -0.04 3.20 3.36 1rr6A1 HIS 64 HD2 0.05 0.07 -0.01 -0.04 6.97 7.03 1rr6A1 HIS 64 HE1 0.03 0.03 -0.11 -0.04 7.75 7.66 1rr6A1 ALA 65 H 0.09 -0.08 -0.72 -0.55 8.40 7.14 1rr6A1 ALA 65 HA 0.03 0.27 0.95 -0.75 4.34 4.83 1rr6A1 ALA 65 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 1rr6A1 GLY 66 H 0.00 0.14 -0.29 -0.55 8.43 7.74 1rr6A1 GLY 66 HA2 -0.23 0.40 0.81 -0.51 4.01 4.48 1rr6A1 GLY 66 HA3 -0.11 -0.05 0.31 -0.51 4.01 3.65 1rr6A1 ARG 67 H -0.42 0.49 0.31 -0.55 8.46 8.28 1rr6A1 ARG 67 HA -0.51 0.15 1.10 -0.75 4.34 4.33 1rr6A1 ARG 67 HB2 -0.06 0.03 -0.19 -0.04 1.90 1.64 1rr6A1 ARG 67 HB3 -0.13 -0.06 -0.27 -0.04 1.80 1.30 1rr6A1 ARG 67 HG2 -0.12 0.13 -0.00 -0.04 1.67 1.65 1rr6A1 ARG 67 HG3 -0.07 -0.04 -0.05 -0.04 1.67 1.47 1rr6A1 ARG 67 HD2 -0.02 -0.00 -0.15 -0.04 3.22 3.01 1rr6A1 ARG 67 HD3 -0.03 -0.01 -0.12 -0.04 3.22 3.01 1rr6A1 LEU 68 H 0.04 0.96 0.34 -0.55 8.37 9.16 1rr6A1 LEU 68 HA 0.13 0.26 0.88 -0.75 4.35 4.86 1rr6A1 LEU 68 HB2 0.18 -0.02 0.08 -0.04 1.64 1.84 1rr6A1 LEU 68 HB3 0.32 0.00 0.16 -0.04 1.64 2.07 1rr6A1 LEU 68 HG -0.10 0.00 -0.13 -0.04 1.64 1.38 1rr6A1 LEU 68 HD13 0.43 0.02 -0.11 -0.04 0.93 1.23 1rr6A1 LEU 68 HD23 0.21 0.01 -0.09 -0.04 0.89 0.97 1rr6A1 VAL 69 H -0.01 0.58 0.26 -0.55 8.24 8.52 1rr6A1 VAL 69 HA 0.15 0.27 1.08 -0.75 4.13 4.88 1rr6A1 VAL 69 HB 0.01 -0.10 0.12 -0.04 2.12 2.11 1rr6A1 VAL 69 HG13 0.06 0.04 -0.21 -0.04 0.97 0.81 1rr6A1 VAL 69 HG23 0.01 0.00 -0.18 -0.04 0.95 0.74 1rr6A1 PHE 70 H 0.47 0.69 0.32 -0.55 8.34 9.27 1rr6A1 PHE 70 HA 0.05 0.11 0.69 -0.75 4.62 4.72 1rr6A1 PHE 70 HB2 0.12 -0.01 0.18 -0.04 3.15 3.40 1rr6A1 PHE 70 HB3 0.28 -0.01 0.12 -0.04 3.06 3.41 1rr6A1 PHE 70 HD2 0.19 0.07 -0.02 -0.04 7.28 7.49 1rr6A1 PHE 70 HE2 0.07 0.03 -0.10 -0.04 7.38 7.34 1rr6A1 PHE 70 HZ 0.05 0.01 -0.10 -0.04 7.32 7.24 1rr6A1 GLY 71 H 0.10 0.44 0.19 -0.55 8.43 8.62 1rr6A1 GLY 71 HA2 0.08 0.15 0.21 -0.51 4.01 3.94 1rr6A1 GLY 71 HA3 0.10 0.07 0.42 -0.51 4.01 4.09 1rr6A1 PHE 72 H 0.17 0.44 0.29 -0.55 8.34 8.69 1rr6A1 PHE 72 HA -0.02 0.35 1.10 -0.75 4.62 5.30 1rr6A1 PHE 72 HB2 -0.03 0.04 0.14 -0.04 3.15 3.25 1rr6A1 PHE 72 HB3 -0.03 -0.13 -0.03 -0.04 3.06 2.82 1rr6A1 PHE 72 HD2 -0.09 -0.07 -0.18 -0.04 7.28 6.90 1rr6A1 PHE 72 HE2 -0.13 0.02 -0.08 -0.04 7.38 7.15 1rr6A1 PHE 72 HZ -0.07 0.05 -0.04 -0.04 7.32 7.22 1rr6A1 LEU 73 H 0.11 0.62 0.18 -0.55 8.37 8.73 1rr6A1 LEU 73 HA 0.07 0.19 0.83 -0.75 4.35 4.69 1rr6A1 LEU 73 HB2 0.03 -0.03 -0.22 -0.04 1.64 1.38 1rr6A1 LEU 73 HB3 0.02 0.05 0.04 -0.04 1.64 1.71 1rr6A1 LEU 73 HG 0.03 0.09 -0.20 -0.04 1.64 1.52 1rr6A1 LEU 73 HD13 0.04 -0.00 -0.12 -0.04 0.93 0.81 1rr6A1 LEU 73 HD23 0.02 -0.02 -0.19 -0.04 0.89 0.66 1rr6A1 ASN 74 H 0.05 0.18 0.04 -0.55 8.53 8.25 1rr6A1 ASN 74 HA 0.02 -0.02 0.28 -0.75 4.76 4.29 1rr6A1 ASN 74 HB2 0.02 -0.07 -0.17 -0.04 2.88 2.61 1rr6A1 ASN 74 HB3 0.02 0.19 -0.01 -0.04 2.79 2.95 1rr6A1 ASN 74 HD21 0.00 -0.06 -0.01 -0.04 7.03 6.92 1rr6A1 ASN 74 HD22 0.01 -0.02 -0.31 -0.04 7.74 7.38 1rr6A1 GLY 75 H 0.06 -0.04 -0.26 -0.55 8.43 7.65 1rr6A1 GLY 75 HA2 0.03 -0.08 0.23 -0.51 4.01 3.69 1rr6A1 GLY 75 HA3 0.01 0.07 0.34 -0.51 4.01 3.92 1rr6A1 ARG 76 H 0.32 -0.07 -0.16 -0.55 8.46 8.00 1rr6A1 ARG 76 HA 0.11 0.09 0.49 -0.75 4.34 4.27 1rr6A1 ARG 76 HB2 0.05 0.27 -0.07 -0.04 1.90 2.10 1rr6A1 ARG 76 HB3 0.01 -0.09 -0.10 -0.04 1.80 1.58 1rr6A1 ARG 76 HG2 0.04 0.38 -0.17 -0.04 1.67 1.88 1rr6A1 ARG 76 HG3 0.01 -0.01 -0.08 -0.04 1.67 1.55 1rr6A1 ARG 76 HD2 0.01 -0.14 0.01 -0.04 3.22 3.06 1rr6A1 ARG 76 HD3 0.03 -0.13 0.14 -0.04 3.22 3.22 1rr6A1 ALA 77 H 0.03 0.20 0.12 -0.55 8.40 8.21 1rr6A1 ALA 77 HA -0.80 0.12 0.66 -0.75 4.34 3.56 1rr6A1 ALA 77 HB3 -0.20 0.00 0.12 -0.04 1.41 1.29 1rr6A1 CYS 78 H -0.24 0.57 0.50 -0.55 8.50 8.77 1rr6A1 CYS 78 HA -0.13 0.30 0.94 -0.75 4.58 4.94 1rr6A1 CYS 78 HB2 -0.08 0.00 -0.09 -0.04 2.97 2.76 1rr6A1 CYS 78 HB3 -0.11 -0.15 -0.01 -0.04 2.97 2.66 1rr6A1 VAL 79 H -0.22 0.24 0.11 -0.55 8.24 7.83 1rr6A1 VAL 79 HA -0.47 0.11 0.47 -0.75 4.13 3.48 1rr6A1 VAL 79 HB -0.51 0.14 -0.08 -0.04 2.12 1.63 1rr6A1 VAL 79 HG13 -0.65 0.03 -0.02 -0.04 0.97 0.28 1rr6A1 VAL 79 HG23 -1.09 -0.01 -0.16 -0.04 0.95 -0.35 1rr6A1 MET 80 H -0.19 0.66 0.22 -0.55 8.47 8.62 1rr6A1 MET 80 HA -0.13 0.28 1.27 -0.75 4.52 5.18 1rr6A1 MET 80 HB2 -0.03 -0.03 0.03 -0.04 2.15 2.08 1rr6A1 MET 80 HB3 -0.03 -0.03 -0.01 -0.04 2.03 1.92 1rr6A1 MET 80 HG2 -0.07 -0.02 -0.22 -0.04 2.63 2.28 1rr6A1 MET 80 HG3 -0.07 0.11 -0.14 -0.04 2.56 2.42 1rr6A1 MET 80 HE3 0.01 0.00 -0.22 -0.04 2.10 1.85 1rr6A1 MET 81 H 0.00 0.67 0.42 -0.55 8.47 9.01 1rr6A1 MET 81 HA 0.19 0.23 0.93 -0.75 4.52 5.12 1rr6A1 MET 81 HB2 0.08 -0.07 0.29 -0.04 2.15 2.41 1rr6A1 MET 81 HB3 0.10 0.09 0.04 -0.04 2.03 2.21 1rr6A1 MET 81 HG2 0.37 0.06 -0.03 -0.04 2.63 2.99 1rr6A1 MET 81 HG3 0.48 0.02 -0.14 -0.04 2.56 2.87 1rr6A1 MET 81 HE3 -0.30 0.04 0.04 -0.04 2.10 1.85 1rr6A1 GLN 82 H 0.02 0.72 0.25 -0.55 8.47 8.91 1rr6A1 GLN 82 HA 0.01 0.02 0.86 -0.75 4.36 4.50 1rr6A1 GLN 82 HB2 -0.01 0.01 0.08 -0.04 2.15 2.19 1rr6A1 GLN 82 HB3 -0.05 0.01 0.33 -0.04 2.02 2.28 1rr6A1 GLN 82 HG2 0.00 0.00 0.01 -0.04 2.40 2.38 1rr6A1 GLN 82 HG3 0.01 -0.11 0.11 -0.04 2.39 2.36 1rr6A1 GLN 82 HE21 0.00 0.00 -0.02 -0.04 6.97 6.92 1rr6A1 GLN 82 HE22 0.00 0.02 0.03 -0.04 7.69 7.70 1rr6A1 GLY 83 H 0.01 0.26 -0.08 -0.55 8.43 8.08 1rr6A1 GLY 83 HA2 0.03 -0.09 0.37 -0.51 4.01 3.82 1rr6A1 GLY 83 HA3 0.05 0.16 0.82 -0.51 4.01 4.53 1rr6A1 ARG 84 H -0.06 0.10 0.15 -0.55 8.46 8.10 1rr6A1 ARG 84 HA -0.61 0.27 0.87 -0.75 4.34 4.11 1rr6A1 ARG 84 HB2 -0.38 0.05 0.10 -0.04 1.90 1.63 1rr6A1 ARG 84 HB3 -0.22 0.09 -0.03 -0.04 1.80 1.60 1rr6A1 ARG 84 HG2 -0.09 0.15 -0.07 -0.04 1.67 1.63 1rr6A1 ARG 84 HG3 -0.09 -0.12 0.06 -0.04 1.67 1.48 1rr6A1 ARG 84 HD2 0.03 -0.11 -0.03 -0.04 3.22 3.07 1rr6A1 ARG 84 HD3 -0.84 0.02 -0.20 -0.04 3.22 2.16 1rr6A1 PHE 85 H -0.59 0.25 0.19 -0.55 8.34 7.65 1rr6A1 PHE 85 HA -0.22 0.11 0.86 -0.75 4.62 4.62 1rr6A1 PHE 85 HB2 -0.45 0.01 0.07 -0.04 3.15 2.73 1rr6A1 PHE 85 HB3 -0.89 0.00 -0.00 -0.04 3.06 2.13 1rr6A1 PHE 85 HD2 -0.35 0.03 -0.06 -0.04 7.28 6.85 1rr6A1 PHE 85 HE2 -0.29 -0.03 -0.07 -0.04 7.38 6.95 1rr6A1 PHE 85 HZ -0.49 0.05 -0.07 -0.04 7.32 6.77 1rr6A1 HIS 86 H 0.12 0.19 0.20 -0.55 8.41 8.37 1rr6A1 HIS 86 HA -0.14 0.24 1.01 -0.75 4.63 4.99 1rr6A1 HIS 86 HB2 -1.30 -0.07 0.03 -0.04 3.26 1.88 1rr6A1 HIS 86 HB3 -0.64 0.07 0.20 -0.04 3.20 2.78 1rr6A1 HIS 86 HD2 0.08 0.10 -0.04 -0.04 6.97 7.07 1rr6A1 HIS 86 HE1 0.06 0.01 -0.04 -0.04 7.75 7.73 1rr6A1 MET 87 H -0.03 0.24 0.21 -0.55 8.47 8.34 1rr6A1 MET 87 HA -0.03 0.28 0.43 -0.75 4.52 4.45 1rr6A1 MET 87 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.17 1rr6A1 MET 87 HB3 0.03 0.04 0.18 -0.04 2.03 2.23 1rr6A1 MET 87 HG2 0.01 0.02 -0.11 -0.04 2.63 2.51 1rr6A1 MET 87 HG3 -0.02 0.10 0.02 -0.04 2.56 2.62 1rr6A1 MET 87 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.03 1rr6A1 TYR 88 H -0.11 0.13 0.00 -0.55 8.29 7.76 1rr6A1 TYR 88 HA -0.03 0.14 0.30 -0.75 4.56 4.22 1rr6A1 TYR 88 HB2 -0.07 -0.01 0.04 -0.04 3.06 2.98 1rr6A1 TYR 88 HB3 -0.04 0.34 0.00 -0.04 2.98 3.24 1rr6A1 TYR 88 HD2 -0.06 0.16 -0.11 -0.04 7.15 7.11 1rr6A1 TYR 88 HE2 -0.24 -0.00 0.01 -0.04 6.85 6.57 1rr6A1 GLU 89 H -0.25 0.14 -0.64 -0.55 8.60 7.31 1rr6A1 GLU 89 HA 0.01 0.13 0.58 -0.75 4.29 4.25 1rr6A1 GLU 89 HB2 0.06 0.09 0.08 -0.04 2.09 2.27 1rr6A1 GLU 89 HB3 -0.10 -0.00 0.16 -0.04 1.99 2.01 1rr6A1 GLU 89 HG2 0.10 0.04 0.02 -0.04 2.34 2.46 1rr6A1 GLU 89 HG3 -0.39 -0.10 -0.00 -0.04 2.34 1.82 1rr6A1 GLY 90 H -0.09 0.54 -0.31 -0.55 8.43 8.02 1rr6A1 GLY 90 HA2 -0.12 0.03 0.26 -0.51 4.01 3.66 1rr6A1 GLY 90 HA3 -0.22 0.15 0.70 -0.51 4.01 4.13 1rr6A1 TYR 91 H -0.16 0.06 -0.13 -0.55 8.29 7.51 1rr6A1 TYR 91 HA -0.29 0.16 0.44 -0.75 4.56 4.11 1rr6A1 TYR 91 HB2 -0.20 -0.01 -0.09 -0.04 3.06 2.72 1rr6A1 TYR 91 HB3 -0.34 0.01 -0.10 -0.04 2.98 2.51 1rr6A1 TYR 91 HD2 -0.24 0.08 0.00 -0.04 7.15 6.95 1rr6A1 TYR 91 HE2 -0.13 -0.01 -0.07 -0.04 6.85 6.59 1rr6A1 PRO 92 HA -0.23 0.13 0.53 -0.51 4.44 4.36 1rr6A1 PRO 92 HB2 -1.91 -0.11 0.02 -0.04 2.28 0.25 1rr6A1 PRO 92 HB3 -0.35 0.11 0.10 -0.04 2.02 1.83 1rr6A1 PRO 92 HG2 -0.67 0.06 0.07 -0.04 2.03 1.45 1rr6A1 PRO 92 HG3 -0.26 0.14 0.06 -0.04 2.03 1.94 1rr6A1 PRO 92 HD2 -0.67 0.03 0.20 -0.04 3.68 3.20 1rr6A1 PRO 92 HD3 -0.31 0.28 0.25 -0.04 3.65 3.82 1rr6A1 LEU 93 H -0.13 0.23 0.08 -0.55 8.37 8.01 1rr6A1 LEU 93 HA -0.11 -0.01 0.25 -0.75 4.35 3.73 1rr6A1 LEU 93 HB2 0.02 0.11 -0.12 -0.04 1.64 1.61 1rr6A1 LEU 93 HB3 -0.01 -0.00 -0.05 -0.04 1.64 1.54 1rr6A1 LEU 93 HG -0.04 0.04 -0.02 -0.04 1.64 1.58 1rr6A1 LEU 93 HD13 -0.01 -0.01 -0.33 -0.04 0.93 0.54 1rr6A1 LEU 93 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.70 1rr6A1 TRP 94 H -0.33 0.11 -0.43 -0.55 7.97 6.77 1rr6A1 TRP 94 HA 0.04 0.19 0.48 -0.75 4.62 4.58 1rr6A1 TRP 94 HB2 0.14 0.02 0.09 -0.04 3.23 3.44 1rr6A1 TRP 94 HB3 0.04 0.23 0.07 -0.04 3.23 3.52 1rr6A1 TRP 94 HD1 -0.02 0.07 -0.01 -0.04 7.22 7.22 1rr6A1 TRP 94 HE1 -0.05 0.05 0.00 -0.04 10.20 10.16 1rr6A1 TRP 94 HE3 -0.05 0.08 -0.26 -0.04 7.59 7.32 1rr6A1 TRP 94 HZ2 -0.13 0.07 0.01 -0.04 7.44 7.35 1rr6A1 TRP 94 HZ3 -1.06 0.09 -0.10 -0.04 7.13 6.02 1rr6A1 TRP 94 HH2 -0.30 0.07 -0.00 -0.04 7.19 6.91 1rr6A1 LYS 95 H -0.45 0.50 -0.38 -0.55 8.42 7.54 1rr6A1 LYS 95 HA 0.03 0.23 0.79 -0.75 4.32 4.62 1rr6A1 LYS 95 HB2 -0.61 0.15 0.13 -0.04 1.87 1.50 1rr6A1 LYS 95 HB3 -0.52 -0.03 -0.06 -0.04 1.79 1.14 1rr6A1 LYS 95 HG2 -0.29 0.08 0.00 -0.04 1.46 1.21 1rr6A1 LYS 95 HG3 -1.60 -0.06 -0.11 -0.04 1.46 -0.36 1rr6A1 LYS 95 HD2 -0.56 -0.01 0.03 -0.04 1.69 1.11 1rr6A1 LYS 95 HD3 -0.25 -0.02 -0.02 -0.04 1.68 1.34 1rr6A1 LYS 95 HE2 -0.22 0.04 -0.05 -0.04 2.99 2.72 1rr6A1 LYS 95 HE3 -0.38 -0.02 -0.03 -0.04 2.99 2.52 1rr6A1 VAL 96 H -0.24 0.30 -0.06 -0.55 8.24 7.69 1rr6A1 VAL 96 HA -0.10 -0.01 0.27 -0.75 4.13 3.54 1rr6A1 VAL 96 HB -0.10 0.05 0.00 -0.04 2.12 2.03 1rr6A1 VAL 96 HG13 -0.09 0.03 -0.17 -0.04 0.97 0.70 1rr6A1 VAL 96 HG23 -0.10 -0.02 -0.40 -0.04 0.95 0.39 1rr6A1 THR 97 H -0.03 0.31 -0.54 -0.55 8.28 7.46 1rr6A1 THR 97 HA -0.10 0.11 0.77 -0.75 4.39 4.42 1rr6A1 THR 97 HB -0.08 -0.02 0.01 -0.04 4.32 4.20 1rr6A1 THR 97 HG23 -0.05 -0.02 -0.31 -0.04 1.22 0.80 1rr6A1 PHE 98 H 0.03 0.41 -0.45 -0.55 8.34 7.78 1rr6A1 PHE 98 HA -0.07 0.07 0.37 -0.75 4.62 4.24 1rr6A1 PHE 98 HB2 -0.20 0.13 0.17 -0.04 3.15 3.21 1rr6A1 PHE 98 HB3 -0.42 0.09 0.12 -0.04 3.06 2.82 1rr6A1 PHE 98 HD2 -0.94 -0.03 -0.07 -0.04 7.28 6.21 1rr6A1 PHE 98 HE2 -0.73 -0.03 -0.26 -0.04 7.38 6.32 1rr6A1 PHE 98 HZ -0.30 0.06 -0.15 -0.04 7.32 6.90 1rr6A1 PRO 99 HA -0.83 0.12 0.40 -0.51 4.44 3.62 1rr6A1 PRO 99 HB2 -0.54 -0.04 -0.01 -0.04 2.28 1.66 1rr6A1 PRO 99 HB3 -0.54 0.06 -0.02 -0.04 2.02 1.47 1rr6A1 PRO 99 HG2 -0.25 0.01 0.01 -0.04 2.03 1.77 1rr6A1 PRO 99 HG3 -0.84 0.09 -0.02 -0.04 2.03 1.22 1rr6A1 PRO 99 HD2 -0.19 0.09 -0.17 -0.04 3.68 3.38 1rr6A1 PRO 99 HD3 -0.17 0.21 0.03 -0.04 3.65 3.67 1rr6A1 VAL 100 H -0.40 0.16 -0.29 -0.55 8.24 7.17 1rr6A1 VAL 100 HA -0.23 0.00 0.23 -0.75 4.13 3.37 1rr6A1 VAL 100 HB -0.18 0.17 0.00 -0.04 2.12 2.07 1rr6A1 VAL 100 HG13 -0.06 0.03 -0.24 -0.04 0.97 0.66 1rr6A1 VAL 100 HG23 -0.05 -0.02 -0.00 -0.04 0.95 0.84 1rr6A1 ARG 101 H -0.39 0.31 -0.49 -0.55 8.46 7.33 1rr6A1 ARG 101 HA -0.25 0.14 0.56 -0.75 4.34 4.04 1rr6A1 ARG 101 HB2 -0.55 0.10 0.04 -0.04 1.90 1.45 1rr6A1 ARG 101 HB3 -0.97 -0.03 0.01 -0.04 1.80 0.76 1rr6A1 ARG 101 HG2 -0.81 0.07 -0.08 -0.04 1.67 0.81 1rr6A1 ARG 101 HG3 -0.46 -0.02 -0.11 -0.04 1.67 1.04 1rr6A1 ARG 101 HD2 -0.65 -0.00 -0.06 -0.04 3.22 2.46 1rr6A1 ARG 101 HD3 -2.37 -0.03 -0.04 -0.04 3.22 0.74 1rr6A1 VAL 102 H -0.50 0.38 -0.16 -0.55 8.24 7.42 1rr6A1 VAL 102 HA -0.09 0.06 0.46 -0.75 4.13 3.80 1rr6A1 VAL 102 HB -0.47 0.07 0.18 -0.04 2.12 1.86 1rr6A1 VAL 102 HG13 0.10 -0.01 -0.22 -0.04 0.97 0.80 1rr6A1 VAL 102 HG23 -0.78 0.05 -0.03 -0.04 0.95 0.15 1rr6A1 PHE 103 H -0.29 0.56 -0.10 -0.55 8.34 7.96 1rr6A1 PHE 103 HA 0.02 0.04 0.26 -0.75 4.62 4.19 1rr6A1 PHE 103 HB2 -0.02 0.15 0.01 -0.04 3.15 3.25 1rr6A1 PHE 103 HB3 -0.00 -0.03 -0.12 -0.04 3.06 2.87 1rr6A1 PHE 103 HD2 -0.02 0.02 -0.15 -0.04 7.28 7.09 1rr6A1 PHE 103 HE2 -0.00 -0.03 -0.18 -0.04 7.38 7.12 1rr6A1 PHE 103 HZ 0.02 -0.04 -0.18 -0.04 7.32 7.07 1rr6A1 HIS 104 H 0.19 0.33 -0.35 -0.55 8.41 8.04 1rr6A1 HIS 104 HA 0.08 0.19 0.31 -0.75 4.63 4.46 1rr6A1 HIS 104 HB2 0.03 -0.01 0.09 -0.04 3.26 3.33 1rr6A1 HIS 104 HB3 0.03 0.07 0.14 -0.04 3.20 3.39 1rr6A1 HIS 104 HD2 0.27 -0.07 -0.07 -0.04 6.97 7.06 1rr6A1 HIS 104 HE1 0.04 -0.00 0.05 -0.04 7.75 7.80 1rr6A1 LEU 105 H 0.11 0.40 -0.23 -0.55 8.37 8.10 1rr6A1 LEU 105 HA -0.14 0.05 0.44 -0.75 4.35 3.94 1rr6A1 LEU 105 HB2 0.05 0.11 0.07 -0.04 1.64 1.83 1rr6A1 LEU 105 HB3 0.02 -0.09 0.07 -0.04 1.64 1.60 1rr6A1 LEU 105 HG 0.24 0.17 0.05 -0.04 1.64 2.06 1rr6A1 LEU 105 HD13 -0.07 -0.03 -0.17 -0.04 0.93 0.62 1rr6A1 LEU 105 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.89 1rr6A1 LEU 106 H 0.07 0.33 -0.58 -0.55 8.37 7.65 1rr6A1 LEU 106 HA 0.06 0.04 0.61 -0.75 4.35 4.30 1rr6A1 LEU 106 HB2 0.16 0.11 0.13 -0.04 1.64 1.99 1rr6A1 LEU 106 HB3 0.15 -0.05 0.05 -0.04 1.64 1.75 1rr6A1 LEU 106 HG 0.16 0.26 -0.06 -0.04 1.64 1.96 1rr6A1 LEU 106 HD13 0.36 -0.05 -0.12 -0.04 0.93 1.08 1rr6A1 LEU 106 HD23 0.12 -0.00 0.02 -0.04 0.89 0.99 1rr6A1 GLY 107 H -0.02 0.39 -0.28 -0.55 8.43 7.97 1rr6A1 GLY 107 HA2 -0.05 -0.02 0.27 -0.51 4.01 3.70 1rr6A1 GLY 107 HA3 0.00 0.12 0.81 -0.51 4.01 4.44 1rr6A1 VAL 108 H 0.05 0.23 -0.08 -0.55 8.24 7.88 1rr6A1 VAL 108 HA 0.00 0.04 0.23 -0.75 4.13 3.65 1rr6A1 VAL 108 HB 0.09 -0.06 -0.33 -0.04 2.12 1.78 1rr6A1 VAL 108 HG13 -0.03 -0.04 -0.23 -0.04 0.97 0.63 1rr6A1 VAL 108 HG23 -0.09 -0.03 -0.38 -0.04 0.95 0.41 1rr6A1 ASP 109 H 0.01 0.61 0.39 -0.55 8.40 8.87 1rr6A1 ASP 109 HA 0.07 0.19 0.79 -0.75 4.63 4.92 1rr6A1 ASP 109 HB2 0.04 -0.04 0.20 -0.04 2.71 2.87 1rr6A1 ASP 109 HB3 0.03 0.16 -0.06 -0.04 2.70 2.79 1rr6A1 THR 110 H 0.01 0.27 0.26 -0.55 8.28 8.28 1rr6A1 THR 110 HA 0.03 0.13 0.90 -0.75 4.39 4.70 1rr6A1 THR 110 HB 0.01 -0.02 0.08 -0.04 4.32 4.34 1rr6A1 THR 110 HG23 0.04 -0.03 -0.15 -0.04 1.22 1.04 1rr6A1 LEU 111 H 0.04 0.78 0.31 -0.55 8.37 8.96 1rr6A1 LEU 111 HA 0.00 0.26 1.16 -0.75 4.35 5.03 1rr6A1 LEU 111 HB2 0.05 0.02 -0.12 -0.04 1.64 1.55 1rr6A1 LEU 111 HB3 0.03 0.02 0.10 -0.04 1.64 1.75 1rr6A1 LEU 111 HG 0.02 -0.06 -0.35 -0.04 1.64 1.21 1rr6A1 LEU 111 HD13 0.09 0.04 -0.11 -0.04 0.93 0.91 1rr6A1 LEU 111 HD23 0.03 -0.03 -0.16 -0.04 0.89 0.70 1rr6A1 VAL 112 H 0.01 0.74 0.37 -0.55 8.24 8.81 1rr6A1 VAL 112 HA 0.11 0.34 1.08 -0.75 4.13 4.91 1rr6A1 VAL 112 HB 0.06 -0.07 0.15 -0.04 2.12 2.21 1rr6A1 VAL 112 HG13 0.25 -0.02 -0.21 -0.04 0.97 0.94 1rr6A1 VAL 112 HG23 0.14 0.02 -0.17 -0.04 0.95 0.89 1rr6A1 VAL 113 H -0.07 0.66 0.42 -0.55 8.24 8.70 1rr6A1 VAL 113 HA -0.10 0.15 1.08 -0.75 4.13 4.51 1rr6A1 VAL 113 HB -0.13 -0.07 -0.04 -0.04 2.12 1.84 1rr6A1 VAL 113 HG13 -0.03 0.00 -0.16 -0.04 0.97 0.74 1rr6A1 VAL 113 HG23 -0.07 0.03 -0.01 -0.04 0.95 0.87 1rr6A1 THR 114 H -0.20 0.54 0.36 -0.55 8.28 8.43 1rr6A1 THR 114 HA -0.72 0.28 1.04 -0.75 4.39 4.24 1rr6A1 THR 114 HB -0.96 0.03 0.06 -0.04 4.32 3.41 1rr6A1 THR 114 HG23 -0.38 0.05 -0.26 -0.04 1.22 0.59 1rr6A1 ASN 115 H -0.33 0.48 0.33 -0.55 8.53 8.46 1rr6A1 ASN 115 HA -0.06 -0.10 0.62 -0.75 4.76 4.47 1rr6A1 ASN 115 HB2 0.02 -0.07 0.11 -0.04 2.88 2.90 1rr6A1 ASN 115 HB3 -0.12 0.11 -0.22 -0.04 2.79 2.52 1rr6A1 ASN 115 HD21 -0.74 0.02 -0.32 -0.04 7.03 5.94 1rr6A1 ASN 115 HD22 -0.40 -0.02 -0.36 -0.04 7.74 6.92 1rr6A1 ALA 116 H 0.07 0.07 0.25 -0.55 8.40 8.24 1rr6A1 ALA 116 HA 0.06 0.24 0.91 -0.75 4.34 4.80 1rr6A1 ALA 116 HB3 0.08 0.03 0.11 -0.04 1.41 1.60 1rr6A1 ALA 117 H 0.09 0.47 0.22 -0.55 8.40 8.63 1rr6A1 ALA 117 HA 0.12 0.13 0.66 -0.75 4.34 4.49 1rr6A1 ALA 117 HB3 0.20 -0.01 -0.29 -0.04 1.41 1.27 1rr6A1 GLY 118 H 0.04 0.49 0.31 -0.55 8.43 8.72 1rr6A1 GLY 118 HA2 -0.01 0.21 0.65 -0.51 4.01 4.36 1rr6A1 GLY 118 HA3 -0.03 -0.02 0.30 -0.51 4.01 3.75 1rr6A1 GLY 119 H -0.01 0.38 0.43 -0.55 8.43 8.68 1rr6A1 GLY 119 HA2 0.06 0.15 0.91 -0.51 4.01 4.62 1rr6A1 GLY 119 HA3 0.06 0.06 0.30 -0.51 4.01 3.92 1rr6A1 LEU 120 H -0.16 0.62 0.31 -0.55 8.37 8.59 1rr6A1 LEU 120 HA -0.10 0.08 0.68 -0.75 4.35 4.25 1rr6A1 LEU 120 HB2 -0.16 0.02 -0.38 -0.04 1.64 1.09 1rr6A1 LEU 120 HB3 -0.12 0.08 -0.17 -0.04 1.64 1.39 1rr6A1 LEU 120 HG -0.08 -0.13 -0.41 -0.04 1.64 0.97 1rr6A1 LEU 120 HD13 -0.09 -0.02 -0.45 -0.04 0.93 0.34 1rr6A1 LEU 120 HD23 -0.07 0.02 -0.16 -0.04 0.89 0.64 1rr6A1 ASN 121 H -0.51 0.37 0.29 -0.55 8.53 8.14 1rr6A1 ASN 121 HA -0.27 0.15 0.52 -0.75 4.76 4.41 1rr6A1 ASN 121 HB2 -0.82 0.02 0.24 -0.04 2.88 2.29 1rr6A1 ASN 121 HB3 -1.90 -0.09 0.18 -0.04 2.79 0.94 1rr6A1 ASN 121 HD21 -0.06 0.03 0.05 -0.04 7.03 7.01 1rr6A1 ASN 121 HD22 -0.21 0.03 0.08 -0.04 7.74 7.60 1rr6A1 PRO 122 HA -0.04 0.13 0.43 -0.51 4.44 4.45 1rr6A1 PRO 122 HB2 -0.02 0.02 0.03 -0.04 2.28 2.27 1rr6A1 PRO 122 HB3 -0.04 0.03 0.11 -0.04 2.02 2.09 1rr6A1 PRO 122 HG2 -0.03 -0.01 0.07 -0.04 2.03 2.02 1rr6A1 PRO 122 HG3 -0.04 0.04 0.09 -0.04 2.03 2.08 1rr6A1 PRO 122 HD2 -0.11 0.03 0.28 -0.04 3.68 3.83 1rr6A1 PRO 122 HD3 -0.10 0.26 0.27 -0.04 3.65 4.04 1rr6A1 LYS 123 H -0.02 0.02 -0.28 -0.55 8.42 7.59 1rr6A1 LYS 123 HA 0.06 0.12 0.47 -0.75 4.32 4.21 1rr6A1 LYS 123 HB2 0.18 -0.05 -0.01 -0.04 1.87 1.95 1rr6A1 LYS 123 HB3 0.11 0.02 0.02 -0.04 1.79 1.90 1rr6A1 LYS 123 HG2 0.04 0.03 -0.00 -0.04 1.46 1.48 1rr6A1 LYS 123 HG3 0.02 -0.06 0.02 -0.04 1.46 1.40 1rr6A1 LYS 123 HD2 0.06 -0.01 0.01 -0.04 1.69 1.71 1rr6A1 LYS 123 HD3 0.06 0.02 0.00 -0.04 1.68 1.72 1rr6A1 LYS 123 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 1rr6A1 LYS 123 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1rr6A1 PHE 124 H 0.22 0.13 -0.37 -0.55 8.34 7.76 1rr6A1 PHE 124 HA -0.02 0.03 0.34 -0.75 4.62 4.22 1rr6A1 PHE 124 HB2 -0.02 0.21 -0.01 -0.04 3.15 3.29 1rr6A1 PHE 124 HB3 -0.01 -0.07 -0.04 -0.04 3.06 2.90 1rr6A1 PHE 124 HD2 -0.01 -0.05 -0.11 -0.04 7.28 7.06 1rr6A1 PHE 124 HE2 -0.02 0.01 -0.10 -0.04 7.38 7.23 1rr6A1 PHE 124 HZ -0.02 0.05 -0.14 -0.04 7.32 7.18 1rr6A1 GLU 125 H 0.04 0.15 0.14 -0.55 8.60 8.38 1rr6A1 GLU 125 HA 0.06 0.10 0.59 -0.75 4.29 4.28 1rr6A1 GLU 125 HB2 0.02 -0.02 -0.10 -0.04 2.09 1.95 1rr6A1 GLU 125 HB3 0.02 0.10 -0.08 -0.04 1.99 2.00 1rr6A1 GLU 125 HG2 0.04 0.23 -0.17 -0.04 2.34 2.40 1rr6A1 GLU 125 HG3 0.02 -0.03 -0.02 -0.04 2.34 2.26 1rr6A1 VAL 126 H 0.02 0.10 0.07 -0.55 8.24 7.88 1rr6A1 VAL 126 HA 0.02 0.25 0.32 -0.75 4.13 3.97 1rr6A1 VAL 126 HB 0.01 -0.01 0.09 -0.04 2.12 2.18 1rr6A1 VAL 126 HG13 0.01 0.03 -0.03 -0.04 0.97 0.94 1rr6A1 VAL 126 HG23 0.01 -0.03 -0.01 -0.04 0.95 0.88 1rr6A1 GLY 127 H 0.02 0.45 0.22 -0.55 8.43 8.58 1rr6A1 GLY 127 HA2 0.04 -0.04 0.36 -0.51 4.01 3.86 1rr6A1 GLY 127 HA3 0.03 0.14 0.74 -0.51 4.01 4.41 1rr6A1 ASP 128 H -0.01 0.60 -0.26 -0.55 8.40 8.18 1rr6A1 ASP 128 HA -0.08 0.07 0.33 -0.75 4.63 4.18 1rr6A1 ASP 128 HB2 -0.11 0.08 0.16 -0.04 2.71 2.79 1rr6A1 ASP 128 HB3 -0.33 -0.08 -0.03 -0.04 2.70 2.22 1rr6A1 ILE 129 H -0.32 0.19 0.09 -0.55 8.25 7.66 1rr6A1 ILE 129 HA -0.04 0.27 1.08 -0.75 4.18 4.74 1rr6A1 ILE 129 HB -0.62 -0.02 0.17 -0.04 1.89 1.37 1rr6A1 ILE 129 HG12 -0.03 0.07 -0.22 -0.04 1.49 1.27 1rr6A1 ILE 129 HG13 -0.01 -0.00 -0.08 -0.04 1.21 1.08 1rr6A1 ILE 129 HG23 -0.12 -0.01 -0.18 -0.04 0.93 0.59 1rr6A1 ILE 129 HD13 0.13 0.06 -0.03 -0.04 0.88 1.00 1rr6A1 MET 130 H -0.09 0.31 0.10 -0.55 8.47 8.25 1rr6A1 MET 130 HA -0.26 0.06 0.51 -0.75 4.52 4.07 1rr6A1 MET 130 HB2 -0.30 -0.04 -0.09 -0.04 2.15 1.68 1rr6A1 MET 130 HB3 0.06 -0.07 -0.05 -0.04 2.03 1.92 1rr6A1 MET 130 HG2 0.04 0.37 -0.46 -0.04 2.63 2.54 1rr6A1 MET 130 HG3 0.10 -0.05 -0.35 -0.04 2.56 2.21 1rr6A1 MET 130 HE3 0.11 0.02 -0.48 -0.04 2.10 1.71 1rr6A1 LEU 131 H -0.09 0.70 0.11 -0.55 8.37 8.54 1rr6A1 LEU 131 HA 0.03 0.09 0.68 -0.75 4.35 4.41 1rr6A1 LEU 131 HB2 -0.02 0.28 0.27 -0.04 1.64 2.13 1rr6A1 LEU 131 HB3 0.02 -0.14 0.09 -0.04 1.64 1.57 1rr6A1 LEU 131 HG 0.18 0.02 0.11 -0.04 1.64 1.90 1rr6A1 LEU 131 HD13 0.37 -0.01 -0.04 -0.04 0.93 1.21 1rr6A1 LEU 131 HD23 0.20 -0.01 0.03 -0.04 0.89 1.07 1rr6A1 ILE 132 H -0.15 0.56 0.29 -0.55 8.25 8.40 1rr6A1 ILE 132 HA -0.15 0.16 0.85 -0.75 4.18 4.29 1rr6A1 ILE 132 HB -0.48 0.08 0.04 -0.04 1.89 1.48 1rr6A1 ILE 132 HG12 -0.13 -0.05 -0.27 -0.04 1.49 1.01 1rr6A1 ILE 132 HG13 -0.16 0.01 -0.32 -0.04 1.21 0.69 1rr6A1 ILE 132 HG23 -0.94 -0.01 -0.26 -0.04 0.93 -0.32 1rr6A1 ILE 132 HD13 -0.34 -0.02 -0.36 -0.04 0.88 0.12 1rr6A1 ARG 133 H -0.10 0.64 0.39 -0.55 8.46 8.83 1rr6A1 ARG 133 HA -0.01 0.18 0.71 -0.75 4.34 4.47 1rr6A1 ARG 133 HB2 0.01 -0.04 0.03 -0.04 1.90 1.86 1rr6A1 ARG 133 HB3 -0.00 -0.03 0.03 -0.04 1.80 1.75 1rr6A1 ARG 133 HG2 0.03 -0.02 -0.13 -0.04 1.67 1.51 1rr6A1 ARG 133 HG3 0.05 0.05 0.09 -0.04 1.67 1.82 1rr6A1 ARG 133 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.18 1rr6A1 ARG 133 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.14 1rr6A1 ASP 134 H -0.14 0.28 0.23 -0.55 8.40 8.22 1rr6A1 ASP 134 HA 0.10 0.11 0.50 -0.75 4.63 4.59 1rr6A1 ASP 134 HB2 0.03 0.11 -0.40 -0.04 2.71 2.41 1rr6A1 ASP 134 HB3 0.02 -0.06 -0.12 -0.04 2.70 2.50 1rr6A1 HIS 135 H -0.11 0.27 0.18 -0.55 8.41 8.20 1rr6A1 HIS 135 HA 0.10 0.16 0.99 -0.75 4.63 5.12 1rr6A1 HIS 135 HB2 0.20 0.07 0.12 -0.04 3.26 3.61 1rr6A1 HIS 135 HB3 0.22 -0.03 -0.11 -0.04 3.20 3.24 1rr6A1 HIS 135 HD2 0.06 -0.08 -0.53 -0.04 6.97 6.38 1rr6A1 HIS 135 HE1 0.02 0.05 -0.07 -0.04 7.75 7.70 1rr6A1 ILE 136 H 0.14 0.51 0.28 -0.55 8.25 8.64 1rr6A1 ILE 136 HA 0.09 0.18 0.77 -0.75 4.18 4.47 1rr6A1 ILE 136 HB -0.01 -0.09 0.15 -0.04 1.89 1.90 1rr6A1 ILE 136 HG12 0.09 0.09 -0.07 -0.04 1.49 1.55 1rr6A1 ILE 136 HG13 0.07 -0.05 -0.48 -0.04 1.21 0.71 1rr6A1 ILE 136 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.74 1rr6A1 ILE 136 HD13 0.03 0.02 -0.25 -0.04 0.88 0.64 1rr6A1 ASN 137 H -0.13 0.27 -0.00 -0.55 8.53 8.12 1rr6A1 ASN 137 HA -0.19 0.11 0.86 -0.75 4.76 4.78 1rr6A1 ASN 137 HB2 -0.23 0.04 0.00 -0.04 2.88 2.65 1rr6A1 ASN 137 HB3 -0.18 0.08 0.16 -0.04 2.79 2.81 1rr6A1 ASN 137 HD21 -0.06 0.09 0.01 -0.04 7.03 7.02 1rr6A1 ASN 137 HD22 -0.05 0.09 -0.02 -0.04 7.74 7.72 1rr6A1 LEU 138 H -0.21 0.35 0.05 -0.55 8.37 8.01 1rr6A1 LEU 138 HA -0.41 0.05 0.36 -0.75 4.35 3.59 1rr6A1 LEU 138 HB2 -0.08 0.25 0.26 -0.04 1.64 2.03 1rr6A1 LEU 138 HB3 -0.04 -0.04 0.04 -0.04 1.64 1.57 1rr6A1 LEU 138 HG -0.10 0.01 0.05 -0.04 1.64 1.56 1rr6A1 LEU 138 HD13 -0.02 -0.00 -0.00 -0.04 0.93 0.87 1rr6A1 LEU 138 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.81 1rr6A1 PRO 139 HA -0.01 0.05 0.43 -0.51 4.44 4.40 1rr6A1 PRO 139 HB2 -0.04 0.15 -0.00 -0.04 2.28 2.35 1rr6A1 PRO 139 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 1rr6A1 PRO 139 HG2 -0.02 0.02 -0.15 -0.04 2.03 1.84 1rr6A1 PRO 139 HG3 -0.02 -0.04 -0.06 -0.04 2.03 1.87 1rr6A1 PRO 139 HD2 -0.10 0.00 -0.06 -0.04 3.68 3.48 1rr6A1 PRO 139 HD3 -0.08 0.34 0.09 -0.04 3.65 3.96 1rr6A1 GLY 140 H -0.12 0.07 -0.40 -0.55 8.43 7.43 1rr6A1 GLY 140 HA2 0.01 0.08 -0.05 -0.51 4.01 3.54 1rr6A1 GLY 140 HA3 -0.03 0.01 0.18 -0.51 4.01 3.66 1rr6A1 PHE 141 H -0.09 0.34 -0.19 -0.55 8.34 7.84 1rr6A1 PHE 141 HA 0.03 0.04 0.34 -0.75 4.62 4.27 1rr6A1 PHE 141 HB2 0.02 0.09 0.12 -0.04 3.15 3.34 1rr6A1 PHE 141 HB3 0.02 -0.01 -0.02 -0.04 3.06 3.01 1rr6A1 PHE 141 HD2 0.03 0.01 -0.04 -0.04 7.28 7.23 1rr6A1 PHE 141 HE2 0.04 -0.00 -0.05 -0.04 7.38 7.33 1rr6A1 PHE 141 HZ 0.04 0.01 -0.03 -0.04 7.32 7.30 1rr6A1 SER 142 H 0.13 0.27 -0.31 -0.55 8.46 8.01 1rr6A1 SER 142 HA 0.09 0.12 0.55 -0.75 4.49 4.49 1rr6A1 SER 142 HB2 0.05 0.03 0.08 -0.04 3.95 4.07 1rr6A1 SER 142 HB3 0.05 -0.03 0.11 -0.04 3.93 4.02 1rr6A1 GLY 143 H 0.08 0.35 -0.40 -0.55 8.43 7.91 1rr6A1 GLY 143 HA2 0.05 0.04 0.27 -0.51 4.01 3.87 1rr6A1 GLY 143 HA3 0.04 0.18 0.89 -0.51 4.01 4.61 1rr6A1 GLN 144 H 0.03 0.29 -0.08 -0.55 8.47 8.17 1rr6A1 GLN 144 HA 0.03 0.08 0.45 -0.75 4.36 4.17 1rr6A1 GLN 144 HB2 0.01 0.01 0.06 -0.04 2.15 2.19 1rr6A1 GLN 144 HB3 0.00 -0.08 -0.01 -0.04 2.02 1.89 1rr6A1 GLN 144 HG2 0.02 0.05 -0.08 -0.04 2.40 2.35 1rr6A1 GLN 144 HG3 0.01 -0.03 -0.01 -0.04 2.39 2.32 1rr6A1 GLN 144 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 1rr6A1 GLN 144 HE22 0.01 0.02 -0.04 -0.04 7.69 7.63 1rr6A1 ASN 145 H 0.04 0.52 0.24 -0.55 8.53 8.78 1rr6A1 ASN 145 HA 0.00 0.11 0.72 -0.75 4.76 4.84 1rr6A1 ASN 145 HB2 0.03 0.06 -0.18 -0.04 2.88 2.75 1rr6A1 ASN 145 HB3 0.03 0.07 0.05 -0.04 2.79 2.90 1rr6A1 ASN 145 HD21 0.03 0.05 -0.07 -0.04 7.03 7.01 1rr6A1 ASN 145 HD22 0.05 0.02 -0.07 -0.04 7.74 7.69 1rr6A1 PRO 146 HA 0.07 -0.02 0.23 -0.51 4.44 4.21 1rr6A1 PRO 146 HB2 -0.00 0.14 -0.12 -0.04 2.28 2.25 1rr6A1 PRO 146 HB3 0.00 -0.03 -0.04 -0.04 2.02 1.91 1rr6A1 PRO 146 HG2 -0.03 0.09 -0.02 -0.04 2.03 2.02 1rr6A1 PRO 146 HG3 -0.03 0.07 0.09 -0.04 2.03 2.12 1rr6A1 PRO 146 HD2 -0.02 0.12 0.16 -0.04 3.68 3.90 1rr6A1 PRO 146 HD3 -0.02 0.05 0.07 -0.04 3.65 3.71 1rr6A1 LEU 147 H -0.03 -0.01 -0.47 -0.55 8.37 7.32 1rr6A1 LEU 147 HA -0.09 0.17 0.45 -0.75 4.35 4.12 1rr6A1 LEU 147 HB2 -0.09 -0.06 -0.07 -0.04 1.64 1.38 1rr6A1 LEU 147 HB3 -0.20 0.10 0.03 -0.04 1.64 1.52 1rr6A1 LEU 147 HG -0.13 -0.17 -0.16 -0.04 1.64 1.15 1rr6A1 LEU 147 HD13 -0.17 0.03 -0.09 -0.04 0.93 0.66 1rr6A1 LEU 147 HD23 -0.53 0.03 -0.13 -0.04 0.89 0.22 1rr6A1 ARG 148 H 0.02 0.38 -0.31 -0.55 8.46 8.00 1rr6A1 ARG 148 HA -0.00 -0.03 0.33 -0.75 4.34 3.89 1rr6A1 ARG 148 HB2 0.04 0.01 0.21 -0.04 1.90 2.12 1rr6A1 ARG 148 HB3 0.07 -0.05 0.07 -0.04 1.80 1.84 1rr6A1 ARG 148 HG2 0.02 0.02 -0.09 -0.04 1.67 1.58 1rr6A1 ARG 148 HG3 0.02 -0.04 0.10 -0.04 1.67 1.71 1rr6A1 ARG 148 HD2 0.04 0.21 0.10 -0.04 3.22 3.53 1rr6A1 ARG 148 HD3 0.05 -0.07 -0.01 -0.04 3.22 3.15 1rr6A1 GLY 149 H -0.01 -0.01 0.16 -0.55 8.43 8.03 1rr6A1 GLY 149 HA2 -0.03 -0.08 0.33 -0.51 4.01 3.72 1rr6A1 GLY 149 HA3 -0.04 0.27 0.82 -0.51 4.01 4.55 1rr6A1 PRO 150 HA -0.04 -0.05 0.51 -0.51 4.44 4.36 1rr6A1 PRO 150 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.25 1rr6A1 PRO 150 HB3 -0.03 -0.04 0.12 -0.04 2.02 2.04 1rr6A1 PRO 150 HG2 -0.03 0.08 0.09 -0.04 2.03 2.12 1rr6A1 PRO 150 HG3 -0.04 -0.00 0.08 -0.04 2.03 2.02 1rr6A1 PRO 150 HD2 -0.06 0.18 0.23 -0.04 3.68 3.99 1rr6A1 PRO 150 HD3 -0.04 0.04 0.16 -0.04 3.65 3.77 1rr6A1 ASN 151 H -0.04 0.01 0.20 -0.55 8.53 8.15 1rr6A1 ASN 151 HA -0.00 0.21 0.57 -0.75 4.76 4.78 1rr6A1 ASN 151 HB2 -0.09 0.11 0.08 -0.04 2.88 2.93 1rr6A1 ASN 151 HB3 -0.05 -0.13 0.11 -0.04 2.79 2.68 1rr6A1 ASN 151 HD21 0.06 0.45 -0.21 -0.04 7.03 7.29 1rr6A1 ASN 151 HD22 -0.00 -0.16 -0.21 -0.04 7.74 7.33 1rr6A1 ASP 152 H 0.14 0.27 0.07 -0.55 8.40 8.33 1rr6A1 ASP 152 HA 0.02 0.10 0.77 -0.75 4.63 4.77 1rr6A1 ASP 152 HB2 0.22 0.14 0.08 -0.04 2.71 3.10 1rr6A1 ASP 152 HB3 0.35 -0.01 0.23 -0.04 2.70 3.23 1rr6A1 GLU 153 H -0.02 0.23 0.06 -0.55 8.60 8.33 1rr6A1 GLU 153 HA -0.00 0.38 0.34 -0.75 4.29 4.25 1rr6A1 GLU 153 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.13 1rr6A1 GLU 153 HB3 -0.06 -0.02 -0.01 -0.04 1.99 1.86 1rr6A1 GLU 153 HG2 -0.03 -0.04 -0.01 -0.04 2.34 2.22 1rr6A1 GLU 153 HG3 -0.04 0.05 -0.04 -0.04 2.34 2.27 1rr6A1 ARG 154 H -0.17 -0.06 -0.50 -0.55 8.46 7.17 1rr6A1 ARG 154 HA -0.19 0.06 0.35 -0.75 4.34 3.81 1rr6A1 ARG 154 HB2 -0.59 -0.11 0.03 -0.04 1.90 1.19 1rr6A1 ARG 154 HB3 -0.71 0.08 -0.07 -0.04 1.80 1.06 1rr6A1 ARG 154 HG2 -0.32 0.07 0.04 -0.04 1.67 1.41 1rr6A1 ARG 154 HG3 -0.31 -0.06 -0.00 -0.04 1.67 1.26 1rr6A1 ARG 154 HD2 -1.46 0.03 -0.01 -0.04 3.22 1.74 1rr6A1 ARG 154 HD3 -0.44 -0.00 -0.00 -0.04 3.22 2.74 1rr6A1 PHE 155 H -0.00 0.46 -0.11 -0.55 8.34 8.14 1rr6A1 PHE 155 HA -0.09 0.12 0.71 -0.75 4.62 4.60 1rr6A1 PHE 155 HB2 0.06 0.02 0.14 -0.04 3.15 3.32 1rr6A1 PHE 155 HB3 -0.09 0.05 -0.09 -0.04 3.06 2.89 1rr6A1 PHE 155 HD2 -0.06 0.04 0.04 -0.04 7.28 7.26 1rr6A1 PHE 155 HE2 -0.15 0.02 -0.02 -0.04 7.38 7.19 1rr6A1 PHE 155 HZ -0.87 -0.05 -0.04 -0.04 7.32 6.32 1rr6A1 GLY 156 H 0.00 0.25 0.05 -0.55 8.43 8.19 1rr6A1 GLY 156 HA2 -0.24 0.07 0.42 -0.51 4.01 3.76 1rr6A1 GLY 156 HA3 -0.96 0.28 0.40 -0.51 4.01 3.21 1rr6A1 ASP 157 H -0.11 0.15 0.10 -0.55 8.40 8.00 1rr6A1 ASP 157 HA 0.03 0.13 0.56 -0.75 4.63 4.60 1rr6A1 ASP 157 HB2 0.07 0.02 -0.08 -0.04 2.71 2.68 1rr6A1 ASP 157 HB3 0.06 -0.14 0.06 -0.04 2.70 2.64 1rr6A1 ARG 158 H -0.03 0.08 0.11 -0.55 8.46 8.07 1rr6A1 ARG 158 HA -0.17 0.14 0.43 -0.75 4.34 3.98 1rr6A1 ARG 158 HB2 -0.24 -0.00 0.12 -0.04 1.90 1.73 1rr6A1 ARG 158 HB3 -0.34 -0.06 0.14 -0.04 1.80 1.49 1rr6A1 ARG 158 HG2 -1.13 -0.04 -0.04 -0.04 1.67 0.43 1rr6A1 ARG 158 HG3 -1.95 0.05 -0.36 -0.04 1.67 -0.64 1rr6A1 ARG 158 HD2 -0.27 -0.05 0.05 -0.04 3.22 2.91 1rr6A1 ARG 158 HD3 -0.41 -0.02 -0.00 -0.04 3.22 2.75 1rr6A1 PHE 159 H 0.06 0.01 -0.18 -0.55 8.34 7.68 1rr6A1 PHE 159 HA 0.04 0.27 0.83 -0.75 4.62 5.00 1rr6A1 PHE 159 HB2 0.03 -0.05 0.15 -0.04 3.15 3.23 1rr6A1 PHE 159 HB3 0.03 0.02 0.04 -0.04 3.06 3.11 1rr6A1 PHE 159 HD2 0.02 0.02 -0.03 -0.04 7.28 7.25 1rr6A1 PHE 159 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.32 1rr6A1 PHE 159 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 1rr6A1 PRO 160 HA 0.11 0.02 0.54 -0.51 4.44 4.60 1rr6A1 PRO 160 HB2 0.11 0.11 -0.10 -0.04 2.28 2.36 1rr6A1 PRO 160 HB3 0.20 0.03 0.02 -0.04 2.02 2.22 1rr6A1 PRO 160 HG2 0.08 -0.06 -0.05 -0.04 2.03 1.96 1rr6A1 PRO 160 HG3 0.15 0.09 -0.05 -0.04 2.03 2.18 1rr6A1 PRO 160 HD2 0.05 0.16 -0.05 -0.04 3.68 3.81 1rr6A1 PRO 160 HD3 0.14 0.38 -0.43 -0.04 3.65 3.70 1rr6A1 ALA 161 H 0.06 0.12 0.14 -0.55 8.40 8.18 1rr6A1 ALA 161 HA 0.07 0.12 0.61 -0.75 4.34 4.37 1rr6A1 ALA 161 HB3 0.04 -0.02 0.08 -0.04 1.41 1.47 1rr6A1 MET 162 H 0.04 0.04 0.19 -0.55 8.47 8.20 1rr6A1 MET 162 HA -0.00 0.29 0.86 -0.75 4.52 4.92 1rr6A1 MET 162 HB2 0.06 0.00 -0.01 -0.04 2.15 2.17 1rr6A1 MET 162 HB3 0.01 -0.05 0.08 -0.04 2.03 2.04 1rr6A1 MET 162 HG2 0.07 0.10 -0.48 -0.04 2.63 2.29 1rr6A1 MET 162 HG3 0.11 -0.04 -0.11 -0.04 2.56 2.48 1rr6A1 MET 162 HE3 0.06 0.08 -0.21 -0.04 2.10 1.99 1rr6A1 SER 163 H 0.02 0.04 0.13 -0.55 8.46 8.11 1rr6A1 SER 163 HA 0.01 0.11 0.48 -0.75 4.49 4.33 1rr6A1 SER 163 HB2 0.02 0.07 0.09 -0.04 3.95 4.09 1rr6A1 SER 163 HB3 0.03 0.01 0.14 -0.04 3.93 4.06 1rr6A1 ASP 164 H 0.00 0.04 -0.52 -0.55 8.40 7.37 1rr6A1 ASP 164 HA 0.02 0.22 0.74 -0.75 4.63 4.86 1rr6A1 ASP 164 HB2 0.01 0.02 0.10 -0.04 2.71 2.80 1rr6A1 ASP 164 HB3 0.02 -0.03 -0.07 -0.04 2.70 2.57 1rr6A1 ALA 165 H -0.05 0.38 -0.36 -0.55 8.40 7.82 1rr6A1 ALA 165 HA -0.14 0.09 0.34 -0.75 4.34 3.87 1rr6A1 ALA 165 HB3 -0.35 -0.02 0.06 -0.04 1.41 1.06 1rr6A1 TYR 166 H 0.08 0.14 -0.13 -0.55 8.29 7.83 1rr6A1 TYR 166 HA 0.04 0.26 0.94 -0.75 4.56 5.05 1rr6A1 TYR 166 HB2 0.02 0.09 0.10 -0.04 3.06 3.23 1rr6A1 TYR 166 HB3 0.06 0.08 0.06 -0.04 2.98 3.13 1rr6A1 TYR 166 HD2 -0.04 0.08 -0.19 -0.04 7.15 6.96 1rr6A1 TYR 166 HE2 -0.13 -0.08 -0.21 -0.04 6.85 6.39 1rr6A1 ASP 167 H 0.11 0.45 0.35 -0.55 8.40 8.76 1rr6A1 ASP 167 HA 0.07 0.01 0.38 -0.75 4.63 4.33 1rr6A1 ASP 167 HB2 0.08 0.05 0.22 -0.04 2.71 3.03 1rr6A1 ASP 167 HB3 0.13 -0.06 0.14 -0.04 2.70 2.86 1rr6A1 ARG 168 H 0.06 0.15 0.22 -0.55 8.46 8.34 1rr6A1 ARG 168 HA 0.08 0.14 0.49 -0.75 4.34 4.29 1rr6A1 ARG 168 HB2 0.05 0.08 0.20 -0.04 1.90 2.18 1rr6A1 ARG 168 HB3 0.04 -0.06 0.18 -0.04 1.80 1.91 1rr6A1 ARG 168 HG2 0.04 -0.03 -0.07 -0.04 1.67 1.57 1rr6A1 ARG 168 HG3 0.05 0.03 0.08 -0.04 1.67 1.79 1rr6A1 ARG 168 HD2 0.03 -0.00 0.01 -0.04 3.22 3.22 1rr6A1 ARG 168 HD3 0.03 0.03 0.04 -0.04 3.22 3.28 1rr6A1 THR 169 H 0.03 0.12 0.02 -0.55 8.28 7.90 1rr6A1 THR 169 HA 0.02 0.06 0.36 -0.75 4.39 4.06 1rr6A1 THR 169 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 1rr6A1 THR 169 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.14 1rr6A1 MET 170 H 0.02 0.08 -0.25 -0.55 8.47 7.78 1rr6A1 MET 170 HA -0.12 0.07 0.32 -0.75 4.52 4.04 1rr6A1 MET 170 HB2 0.09 0.12 0.06 -0.04 2.15 2.38 1rr6A1 MET 170 HB3 -0.31 -0.01 -0.06 -0.04 2.03 1.61 1rr6A1 MET 170 HG2 -0.01 -0.07 0.00 -0.04 2.63 2.51 1rr6A1 MET 170 HG3 0.03 0.01 -0.07 -0.04 2.56 2.49 1rr6A1 MET 170 HE3 -0.22 0.00 -0.12 -0.04 2.10 1.71 1rr6A1 ARG 171 H 0.10 0.50 -0.19 -0.55 8.46 8.33 1rr6A1 ARG 171 HA 0.20 -0.03 0.37 -0.75 4.34 4.13 1rr6A1 ARG 171 HB2 0.10 0.18 0.23 -0.04 1.90 2.37 1rr6A1 ARG 171 HB3 0.09 -0.08 -0.02 -0.04 1.80 1.76 1rr6A1 ARG 171 HG2 0.18 -0.11 -0.02 -0.04 1.67 1.68 1rr6A1 ARG 171 HG3 0.23 0.10 0.02 -0.04 1.67 1.98 1rr6A1 ARG 171 HD2 0.08 -0.10 -0.02 -0.04 3.22 3.15 1rr6A1 ARG 171 HD3 0.09 0.01 -0.01 -0.04 3.22 3.27 1rr6A1 GLN 172 H 0.04 0.54 -0.14 -0.55 8.47 8.36 1rr6A1 GLN 172 HA 0.04 0.00 0.51 -0.75 4.36 4.16 1rr6A1 GLN 172 HB2 0.02 0.13 0.21 -0.04 2.15 2.47 1rr6A1 GLN 172 HB3 0.02 -0.06 0.05 -0.04 2.02 1.99 1rr6A1 GLN 172 HG2 0.03 -0.05 0.02 -0.04 2.40 2.36 1rr6A1 GLN 172 HG3 0.04 0.16 0.06 -0.04 2.39 2.61 1rr6A1 GLN 172 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1rr6A1 GLN 172 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 1rr6A1 ARG 173 H -0.01 0.72 0.10 -0.55 8.46 8.72 1rr6A1 ARG 173 HA 0.01 -0.02 0.44 -0.75 4.34 4.01 1rr6A1 ARG 173 HB2 -0.08 0.06 0.08 -0.04 1.90 1.92 1rr6A1 ARG 173 HB3 -0.04 -0.02 0.07 -0.04 1.80 1.76 1rr6A1 ARG 173 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.59 1rr6A1 ARG 173 HG3 -0.02 0.11 0.04 -0.04 1.67 1.76 1rr6A1 ARG 173 HD2 -0.05 0.05 -0.05 -0.04 3.22 3.13 1rr6A1 ARG 173 HD3 -0.03 0.01 0.03 -0.04 3.22 3.20 1rr6A1 ALA 174 H -0.03 0.61 -0.29 -0.55 8.40 8.14 1rr6A1 ALA 174 HA 0.05 0.03 0.47 -0.75 4.34 4.14 1rr6A1 ALA 174 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 1rr6A1 LEU 175 H 0.08 0.43 -0.18 -0.55 8.37 8.15 1rr6A1 LEU 175 HA 0.10 -0.01 0.44 -0.75 4.35 4.12 1rr6A1 LEU 175 HB2 0.06 0.23 0.23 -0.04 1.64 2.11 1rr6A1 LEU 175 HB3 0.06 -0.08 0.05 -0.04 1.64 1.62 1rr6A1 LEU 175 HG 0.05 0.09 0.10 -0.04 1.64 1.84 1rr6A1 LEU 175 HD13 0.04 -0.03 0.00 -0.04 0.93 0.89 1rr6A1 LEU 175 HD23 -0.02 -0.04 -0.01 -0.04 0.89 0.78 1rr6A1 SER 176 H 0.08 0.37 -0.21 -0.55 8.46 8.15 1rr6A1 SER 176 HA 0.07 -0.01 0.38 -0.75 4.49 4.17 1rr6A1 SER 176 HB2 0.05 0.12 0.19 -0.04 3.95 4.27 1rr6A1 SER 176 HB3 0.04 -0.04 0.04 -0.04 3.93 3.92 1rr6A1 THR 177 H 0.11 0.50 -0.03 -0.55 8.28 8.31 1rr6A1 THR 177 HA 0.08 -0.00 0.29 -0.75 4.39 4.00 1rr6A1 THR 177 HB 0.36 0.11 0.07 -0.04 4.32 4.82 1rr6A1 THR 177 HG23 0.18 -0.01 -0.11 -0.04 1.22 1.24 1rr6A1 TRP 178 H 0.34 0.39 -0.55 -0.55 7.97 7.60 1rr6A1 TRP 178 HA -0.14 0.01 0.31 -0.75 4.62 4.04 1rr6A1 TRP 178 HB2 -0.22 0.07 0.10 -0.04 3.23 3.14 1rr6A1 TRP 178 HB3 -0.08 0.14 0.15 -0.04 3.23 3.40 1rr6A1 TRP 178 HD1 -0.10 -0.01 -0.07 -0.04 7.22 7.00 1rr6A1 TRP 178 HE1 -0.12 0.54 0.06 -0.04 10.20 10.64 1rr6A1 TRP 178 HE3 -1.30 0.04 -0.02 -0.04 7.59 6.27 1rr6A1 TRP 178 HZ2 -0.15 0.02 -0.09 -0.04 7.44 7.17 1rr6A1 TRP 178 HZ3 -0.60 0.00 -0.03 -0.04 7.13 6.45 1rr6A1 TRP 178 HH2 -0.20 -0.02 -0.05 -0.04 7.19 6.88 1rr6A1 LYS 179 H 0.15 0.56 0.01 -0.55 8.42 8.58 1rr6A1 LYS 179 HA -0.01 -0.03 0.50 -0.75 4.32 4.02 1rr6A1 LYS 179 HB2 0.08 -0.01 0.17 -0.04 1.87 2.07 1rr6A1 LYS 179 HB3 0.05 0.15 0.21 -0.04 1.79 2.15 1rr6A1 LYS 179 HG2 -0.00 -0.02 -0.15 -0.04 1.46 1.25 1rr6A1 LYS 179 HG3 0.01 -0.04 0.09 -0.04 1.46 1.48 1rr6A1 LYS 179 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 1rr6A1 LYS 179 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.61 1rr6A1 LYS 179 HE2 0.03 -0.03 0.01 -0.04 2.99 2.95 1rr6A1 LYS 179 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 1rr6A1 GLN 180 H 0.01 0.56 -0.20 -0.55 8.47 8.30 1rr6A1 GLN 180 HA -0.04 -0.02 0.49 -0.75 4.36 4.04 1rr6A1 GLN 180 HB2 0.01 0.07 0.13 -0.04 2.15 2.32 1rr6A1 GLN 180 HB3 -0.01 -0.04 0.16 -0.04 2.02 2.08 1rr6A1 GLN 180 HG2 -0.00 -0.04 -0.01 -0.04 2.40 2.31 1rr6A1 GLN 180 HG3 -0.00 -0.05 -0.05 -0.04 2.39 2.24 1rr6A1 GLN 180 HE21 0.03 -0.10 -0.08 -0.04 6.97 6.77 1rr6A1 GLN 180 HE22 0.02 -0.03 -0.05 -0.04 7.69 7.59 1rr6A1 MET 181 H -0.15 0.14 -0.27 -0.55 8.47 7.64 1rr6A1 MET 181 HA -0.17 -0.01 0.41 -0.75 4.52 4.00 1rr6A1 MET 181 HB2 -0.39 0.24 -0.17 -0.04 2.15 1.79 1rr6A1 MET 181 HB3 -0.62 -0.15 -0.04 -0.04 2.03 1.17 1rr6A1 MET 181 HG2 -0.23 -0.14 0.07 -0.04 2.63 2.29 1rr6A1 MET 181 HG3 -0.12 0.21 0.12 -0.04 2.56 2.73 1rr6A1 MET 181 HE3 -0.69 -0.02 -0.01 -0.04 2.10 1.34 1rr6A1 GLY 182 H -0.18 0.47 0.28 -0.55 8.43 8.46 1rr6A1 GLY 182 HA2 -0.13 0.04 0.42 -0.51 4.01 3.83 1rr6A1 GLY 182 HA3 -0.12 -0.05 0.41 -0.51 4.01 3.74 1rr6A1 GLU 183 H -0.47 0.18 -0.10 -0.55 8.60 7.66 1rr6A1 GLU 183 HA -0.25 0.06 0.58 -0.75 4.29 3.92 1rr6A1 GLU 183 HB2 -0.92 0.06 -0.01 -0.04 2.09 1.18 1rr6A1 GLU 183 HB3 -0.22 -0.08 -0.02 -0.04 1.99 1.63 1rr6A1 GLU 183 HG2 -0.87 0.09 -0.17 -0.04 2.34 1.35 1rr6A1 GLU 183 HG3 -2.48 0.00 -0.03 -0.04 2.34 -0.21 1rr6A1 GLN 184 H -0.05 0.08 0.14 -0.55 8.47 8.09 1rr6A1 GLN 184 HA -0.00 0.09 0.38 -0.75 4.36 4.07 1rr6A1 GLN 184 HB2 0.02 -0.10 0.14 -0.04 2.15 2.17 1rr6A1 GLN 184 HB3 0.01 -0.01 -0.00 -0.04 2.02 1.98 1rr6A1 GLN 184 HG2 -0.01 -0.02 0.04 -0.04 2.40 2.37 1rr6A1 GLN 184 HG3 -0.02 0.06 0.05 -0.04 2.39 2.43 1rr6A1 GLN 184 HE21 -0.02 0.00 0.04 -0.04 6.97 6.95 1rr6A1 GLN 184 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.65 1rr6A1 ARG 185 H 0.09 0.01 -0.04 -0.55 8.46 7.97 1rr6A1 ARG 185 HA 0.07 0.03 0.46 -0.75 4.34 4.14 1rr6A1 ARG 185 HB2 0.20 -0.02 0.01 -0.04 1.90 2.05 1rr6A1 ARG 185 HB3 0.04 0.06 -0.04 -0.04 1.80 1.82 1rr6A1 ARG 185 HG2 0.06 -0.08 0.02 -0.04 1.67 1.62 1rr6A1 ARG 185 HG3 0.05 0.02 -0.05 -0.04 1.67 1.65 1rr6A1 ARG 185 HD2 0.03 0.02 -0.05 -0.04 3.22 3.19 1rr6A1 ARG 185 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 1rr6A1 GLU 186 H 0.06 0.06 0.14 -0.55 8.60 8.31 1rr6A1 GLU 186 HA 0.27 0.12 0.43 -0.75 4.29 4.35 1rr6A1 GLU 186 HB2 0.01 -0.07 0.11 -0.04 2.09 2.10 1rr6A1 GLU 186 HB3 -0.02 0.11 -0.01 -0.04 1.99 2.03 1rr6A1 GLU 186 HG2 0.04 -0.04 0.04 -0.04 2.34 2.33 1rr6A1 GLU 186 HG3 0.09 0.00 0.05 -0.04 2.34 2.44 1rr6A1 LEU 187 H -0.30 0.10 0.13 -0.55 8.37 7.75 1rr6A1 LEU 187 HA -1.23 0.03 0.45 -0.75 4.35 2.85 1rr6A1 LEU 187 HB2 -1.17 0.02 0.15 -0.04 1.64 0.59 1rr6A1 LEU 187 HB3 -0.37 -0.04 0.09 -0.04 1.64 1.27 1rr6A1 LEU 187 HG -0.45 0.17 0.04 -0.04 1.64 1.36 1rr6A1 LEU 187 HD13 -1.36 -0.01 0.04 -0.04 0.93 -0.44 1rr6A1 LEU 187 HD23 -0.05 -0.00 -0.13 -0.04 0.89 0.67 1rr6A1 GLN 188 H -0.51 0.31 0.26 -0.55 8.47 7.99 1rr6A1 GLN 188 HA -0.22 0.19 0.79 -0.75 4.36 4.37 1rr6A1 GLN 188 HB2 -0.51 -0.05 -0.18 -0.04 2.15 1.37 1rr6A1 GLN 188 HB3 -0.64 -0.04 0.03 -0.04 2.02 1.32 1rr6A1 GLN 188 HG2 -0.39 0.16 -0.09 -0.04 2.40 2.04 1rr6A1 GLN 188 HG3 -0.75 -0.13 -0.08 -0.04 2.39 1.39 1rr6A1 GLN 188 HE21 -0.03 0.01 -0.11 -0.04 6.97 6.79 1rr6A1 GLN 188 HE22 -0.17 -0.01 -0.08 -0.04 7.69 7.38 1rr6A1 GLU 189 H -0.02 0.30 0.22 -0.55 8.60 8.55 1rr6A1 GLU 189 HA -0.01 0.15 0.79 -0.75 4.29 4.47 1rr6A1 GLU 189 HB2 -0.02 0.10 -0.22 -0.04 2.09 1.91 1rr6A1 GLU 189 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 1rr6A1 GLU 189 HG2 0.02 -0.04 -0.11 -0.04 2.34 2.17 1rr6A1 GLU 189 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.26 1rr6A1 GLY 190 H 0.03 0.57 0.32 -0.55 8.43 8.81 1rr6A1 GLY 190 HA2 0.06 0.10 0.37 -0.51 4.01 4.03 1rr6A1 GLY 190 HA3 0.13 0.04 0.54 -0.51 4.01 4.21 1rr6A1 THR 191 H 0.03 0.18 0.22 -0.55 8.28 8.17 1rr6A1 THR 191 HA 0.02 0.34 1.02 -0.75 4.39 5.01 1rr6A1 THR 191 HB 0.01 -0.00 0.17 -0.04 4.32 4.46 1rr6A1 THR 191 HG23 0.05 -0.01 -0.43 -0.04 1.22 0.80 1rr6A1 TYR 192 H 0.14 0.76 0.47 -0.55 8.29 9.11 1rr6A1 TYR 192 HA 0.01 0.14 0.91 -0.75 4.56 4.87 1rr6A1 TYR 192 HB2 -0.04 0.02 -0.11 -0.04 3.06 2.89 1rr6A1 TYR 192 HB3 0.00 0.01 0.10 -0.04 2.98 3.05 1rr6A1 TYR 192 HD2 0.02 -0.03 -0.27 -0.04 7.15 6.82 1rr6A1 TYR 192 HE2 0.00 0.03 -0.22 -0.04 6.85 6.62 1rr6A1 VAL 193 H -0.35 0.75 0.42 -0.55 8.24 8.51 1rr6A1 VAL 193 HA -0.11 0.13 1.13 -0.75 4.13 4.53 1rr6A1 VAL 193 HB -0.09 -0.01 0.07 -0.04 2.12 2.05 1rr6A1 VAL 193 HG13 -0.17 0.06 0.02 -0.04 0.97 0.84 1rr6A1 VAL 193 HG23 -0.09 0.02 -0.00 -0.04 0.95 0.84 1rr6A1 MET 194 H -0.12 0.47 0.41 -0.55 8.47 8.68 1rr6A1 MET 194 HA -0.18 0.30 1.17 -0.75 4.52 5.06 1rr6A1 MET 194 HB2 0.15 0.00 0.07 -0.04 2.15 2.34 1rr6A1 MET 194 HB3 -0.04 -0.07 0.20 -0.04 2.03 2.08 1rr6A1 MET 194 HG2 0.01 0.07 -0.31 -0.04 2.63 2.36 1rr6A1 MET 194 HG3 0.10 -0.06 0.01 -0.04 2.56 2.57 1rr6A1 MET 194 HE3 0.05 -0.01 -0.21 -0.04 2.10 1.89 1rr6A1 VAL 195 H -0.02 0.63 0.45 -0.55 8.24 8.75 1rr6A1 VAL 195 HA -0.02 0.13 0.74 -0.75 4.13 4.22 1rr6A1 VAL 195 HB -0.00 -0.06 0.08 -0.04 2.12 2.10 1rr6A1 VAL 195 HG13 -0.04 0.01 -0.18 -0.04 0.97 0.72 1rr6A1 VAL 195 HG23 0.00 0.03 -0.16 -0.04 0.95 0.78 1rr6A1 ALA 196 H 0.01 0.16 0.14 -0.55 8.40 8.17 1rr6A1 ALA 196 HA 0.08 0.11 0.66 -0.75 4.34 4.44 1rr6A1 ALA 196 HB3 0.04 0.02 0.07 -0.04 1.41 1.49 1rr6A1 GLY 197 H 0.01 -0.02 -0.05 -0.55 8.43 7.82 1rr6A1 GLY 197 HA2 -0.07 0.19 0.24 -0.51 4.01 3.85 1rr6A1 GLY 197 HA3 -0.10 0.10 0.50 -0.51 4.01 4.00 1rr6A1 PRO 198 HA -0.44 0.04 0.38 -0.51 4.44 3.91 1rr6A1 PRO 198 HB2 -0.46 -0.00 0.06 -0.04 2.28 1.83 1rr6A1 PRO 198 HB3 -0.52 0.02 0.10 -0.04 2.02 1.58 1rr6A1 PRO 198 HG2 -0.16 -0.01 -0.01 -0.04 2.03 1.81 1rr6A1 PRO 198 HG3 -0.10 0.12 0.08 -0.04 2.03 2.09 1rr6A1 PRO 198 HD2 -0.06 0.09 0.33 -0.04 3.68 4.00 1rr6A1 PRO 198 HD3 0.02 0.15 0.20 -0.04 3.65 3.98 1rr6A1 SER 199 H -0.15 0.14 -0.09 -0.55 8.46 7.82 1rr6A1 SER 199 HA -0.28 0.10 0.56 -0.75 4.49 4.11 1rr6A1 SER 199 HB2 -0.07 0.02 0.09 -0.04 3.95 3.94 1rr6A1 SER 199 HB3 -0.10 0.03 0.05 -0.04 3.93 3.87 1rr6A1 PHE 200 H -0.04 0.11 0.13 -0.55 8.34 7.99 1rr6A1 PHE 200 HA -0.05 0.10 0.59 -0.75 4.62 4.51 1rr6A1 PHE 200 HB2 -0.03 0.02 0.10 -0.04 3.15 3.19 1rr6A1 PHE 200 HB3 -0.03 0.04 0.04 -0.04 3.06 3.07 1rr6A1 PHE 200 HD2 -0.03 0.07 -0.05 -0.04 7.28 7.23 1rr6A1 PHE 200 HE2 -0.01 -0.07 -0.23 -0.04 7.38 7.03 1rr6A1 PHE 200 HZ 0.02 -0.03 -0.20 -0.04 7.32 7.07 1rr6A1 GLU 201 H 0.17 0.06 0.09 -0.55 8.60 8.38 1rr6A1 GLU 201 HA 0.04 0.02 0.34 -0.75 4.29 3.93 1rr6A1 GLU 201 HB2 -0.00 -0.01 0.04 -0.04 2.09 2.07 1rr6A1 GLU 201 HB3 -0.00 0.02 -0.01 -0.04 1.99 1.95 1rr6A1 GLU 201 HG2 -0.01 0.04 -0.10 -0.04 2.34 2.23 1rr6A1 GLU 201 HG3 0.02 0.02 -0.04 -0.04 2.34 2.29 1rr6A1 THR 202 H 0.02 0.02 0.17 -0.55 8.28 7.94 1rr6A1 THR 202 HA 0.01 0.23 0.60 -0.75 4.39 4.48 1rr6A1 THR 202 HB 0.04 -0.02 0.20 -0.04 4.32 4.50 1rr6A1 THR 202 HG23 0.03 0.05 0.06 -0.04 1.22 1.32 1rr6A1 VAL 203 H -0.07 0.19 0.13 -0.55 8.24 7.94 1rr6A1 VAL 203 HA -0.16 0.36 0.42 -0.75 4.13 4.00 1rr6A1 VAL 203 HB -0.56 -0.07 0.07 -0.04 2.12 1.52 1rr6A1 VAL 203 HG13 -0.66 -0.01 -0.35 -0.04 0.97 -0.10 1rr6A1 VAL 203 HG23 -0.38 0.03 -0.13 -0.04 0.95 0.43 1rr6A1 ALA 204 H 0.04 0.10 -0.04 -0.55 8.40 7.95 1rr6A1 ALA 204 HA 0.06 0.13 0.32 -0.75 4.34 4.09 1rr6A1 ALA 204 HB3 0.09 0.03 0.04 -0.04 1.41 1.53 1rr6A1 GLU 205 H 0.01 -0.04 -0.50 -0.55 8.60 7.52 1rr6A1 GLU 205 HA 0.01 0.10 0.41 -0.75 4.29 4.04 1rr6A1 GLU 205 HB2 0.00 -0.15 0.15 -0.04 2.09 2.06 1rr6A1 GLU 205 HB3 0.00 0.04 -0.01 -0.04 1.99 1.99 1rr6A1 GLU 205 HG2 0.01 0.08 0.02 -0.04 2.34 2.40 1rr6A1 GLU 205 HG3 0.02 -0.01 -0.02 -0.04 2.34 2.29 1rr6A1 CYS 206 H -0.04 0.53 -0.18 -0.55 8.50 8.27 1rr6A1 CYS 206 HA -0.04 -0.05 0.32 -0.75 4.58 4.05 1rr6A1 CYS 206 HB2 -0.07 0.20 0.12 -0.04 2.97 3.17 1rr6A1 CYS 206 HB3 -0.06 0.01 -0.11 -0.04 2.97 2.76 1rr6A1 ARG 207 H -0.03 0.50 -0.22 -0.55 8.46 8.16 1rr6A1 ARG 207 HA -0.03 0.05 0.39 -0.75 4.34 4.00 1rr6A1 ARG 207 HB2 0.00 0.12 0.14 -0.04 1.90 2.12 1rr6A1 ARG 207 HB3 0.00 -0.02 -0.00 -0.04 1.80 1.74 1rr6A1 ARG 207 HG2 -0.05 0.07 0.02 -0.04 1.67 1.67 1rr6A1 ARG 207 HG3 0.01 -0.06 -0.02 -0.04 1.67 1.57 1rr6A1 ARG 207 HD2 -0.03 -0.01 0.03 -0.04 3.22 3.17 1rr6A1 ARG 207 HD3 -0.02 0.04 0.04 -0.04 3.22 3.24 1rr6A1 VAL 208 H -0.01 0.39 -0.28 -0.55 8.24 7.80 1rr6A1 VAL 208 HA 0.00 0.04 0.41 -0.75 4.13 3.83 1rr6A1 VAL 208 HB 0.00 0.16 0.21 -0.04 2.12 2.45 1rr6A1 VAL 208 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.77 1rr6A1 VAL 208 HG23 0.01 0.05 0.03 -0.04 0.95 1.00 1rr6A1 LEU 209 H -0.02 0.50 -0.05 -0.55 8.37 8.26 1rr6A1 LEU 209 HA -0.02 -0.01 0.33 -0.75 4.35 3.89 1rr6A1 LEU 209 HB2 -0.05 0.15 0.05 -0.04 1.64 1.75 1rr6A1 LEU 209 HB3 -0.06 -0.08 -0.05 -0.04 1.64 1.41 1rr6A1 LEU 209 HG -0.02 0.24 0.02 -0.04 1.64 1.84 1rr6A1 LEU 209 HD13 -0.04 -0.04 -0.13 -0.04 0.93 0.68 1rr6A1 LEU 209 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 1rr6A1 GLN 210 H -0.04 0.49 -0.34 -0.55 8.47 8.04 1rr6A1 GLN 210 HA -0.06 0.14 0.51 -0.75 4.36 4.19 1rr6A1 GLN 210 HB2 -0.04 0.07 0.16 -0.04 2.15 2.30 1rr6A1 GLN 210 HB3 -0.05 -0.02 -0.01 -0.04 2.02 1.90 1rr6A1 GLN 210 HG2 -0.08 -0.02 -0.06 -0.04 2.40 2.20 1rr6A1 GLN 210 HG3 -0.06 0.11 -0.02 -0.04 2.39 2.38 1rr6A1 GLN 210 HE21 -0.07 -0.10 0.03 -0.04 6.97 6.80 1rr6A1 GLN 210 HE22 -0.09 0.18 0.03 -0.04 7.69 7.76 1rr6A1 LYS 211 H -0.02 0.57 0.00 -0.55 8.42 8.42 1rr6A1 LYS 211 HA -0.01 0.01 0.39 -0.75 4.32 3.96 1rr6A1 LYS 211 HB2 0.00 0.09 0.17 -0.04 1.87 2.10 1rr6A1 LYS 211 HB3 0.00 -0.05 0.05 -0.04 1.79 1.74 1rr6A1 LYS 211 HG2 -0.00 -0.06 0.06 -0.04 1.46 1.42 1rr6A1 LYS 211 HG3 -0.01 0.30 0.14 -0.04 1.46 1.86 1rr6A1 LYS 211 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 1rr6A1 LYS 211 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1rr6A1 LYS 211 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1rr6A1 LYS 211 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.95 1rr6A1 LEU 212 H -0.00 0.43 -0.32 -0.55 8.37 7.93 1rr6A1 LEU 212 HA 0.02 0.01 0.37 -0.75 4.35 4.00 1rr6A1 LEU 212 HB2 0.00 0.10 0.07 -0.04 1.64 1.77 1rr6A1 LEU 212 HB3 0.03 -0.08 -0.02 -0.04 1.64 1.54 1rr6A1 LEU 212 HG 0.02 0.24 -0.09 -0.04 1.64 1.76 1rr6A1 LEU 212 HD13 0.03 -0.05 -0.06 -0.04 0.93 0.81 1rr6A1 LEU 212 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 1rr6A1 GLY 213 H -0.02 0.35 -0.49 -0.55 8.43 7.73 1rr6A1 GLY 213 HA2 -0.02 0.07 0.25 -0.51 4.01 3.81 1rr6A1 GLY 213 HA3 0.00 0.11 0.79 -0.51 4.01 4.41 1rr6A1 ALA 214 H -0.03 0.39 0.12 -0.55 8.40 8.34 1rr6A1 ALA 214 HA -0.03 0.02 0.51 -0.75 4.34 4.09 1rr6A1 ALA 214 HB3 -0.06 0.00 -0.01 -0.04 1.41 1.30 1rr6A1 ASP 215 H -0.04 0.49 0.35 -0.55 8.40 8.66 1rr6A1 ASP 215 HA -0.24 0.17 0.93 -0.75 4.63 4.74 1rr6A1 ASP 215 HB2 0.02 0.10 0.18 -0.04 2.71 2.97 1rr6A1 ASP 215 HB3 -0.30 -0.05 0.08 -0.04 2.70 2.39 1rr6A1 ALA 216 H -0.04 0.43 0.38 -0.55 8.40 8.62 1rr6A1 ALA 216 HA -0.02 0.19 0.85 -0.75 4.34 4.61 1rr6A1 ALA 216 HB3 0.18 0.00 -0.11 -0.04 1.41 1.44 1rr6A1 VAL 217 H -0.04 0.36 0.19 -0.55 8.24 8.20 1rr6A1 VAL 217 HA -0.39 0.37 1.18 -0.75 4.13 4.54 1rr6A1 VAL 217 HB -0.11 0.03 -0.17 -0.04 2.12 1.83 1rr6A1 VAL 217 HG13 -0.03 -0.03 -0.02 -0.04 0.97 0.85 1rr6A1 VAL 217 HG23 -0.09 0.02 -0.13 -0.04 0.95 0.71 1rr6A1 GLY 218 H -0.48 0.62 0.38 -0.55 8.43 8.40 1rr6A1 GLY 218 HA2 0.12 0.15 0.86 -0.51 4.01 4.62 1rr6A1 GLY 218 HA3 0.31 0.04 0.34 -0.51 4.01 4.19 1rr6A1 MET 219 H 0.21 0.15 0.13 -0.55 8.47 8.43 1rr6A1 MET 219 HA 0.13 0.45 1.09 -0.75 4.52 5.42 1rr6A1 MET 219 HB2 0.30 -0.06 0.16 -0.04 2.15 2.50 1rr6A1 MET 219 HB3 0.22 0.17 0.06 -0.04 2.03 2.44 1rr6A1 MET 219 HG2 0.06 0.05 -0.45 -0.04 2.63 2.25 1rr6A1 MET 219 HG3 0.10 -0.09 -0.11 -0.04 2.56 2.42 1rr6A1 MET 219 HE3 -0.49 0.01 0.04 -0.04 2.10 1.61 1rr6A1 SER 220 H 0.29 0.18 -0.09 -0.55 8.46 8.29 1rr6A1 SER 220 HA 0.09 0.14 0.58 -0.75 4.49 4.55 1rr6A1 SER 220 HB2 -0.01 -0.09 0.20 -0.04 3.95 4.01 1rr6A1 SER 220 HB3 0.28 0.12 -0.15 -0.04 3.93 4.13 1rr6A1 THR 221 H -0.05 0.22 0.08 -0.55 8.28 7.99 1rr6A1 THR 221 HA -0.08 0.07 0.37 -0.75 4.39 3.99 1rr6A1 THR 221 HB -0.30 0.13 -0.11 -0.04 4.32 4.00 1rr6A1 THR 221 HG23 -0.18 0.02 -0.29 -0.04 1.22 0.73 1rr6A1 VAL 222 H 0.03 0.64 0.24 -0.55 8.24 8.60 1rr6A1 VAL 222 HA -0.08 0.06 0.32 -0.75 4.13 3.68 1rr6A1 VAL 222 HB -0.07 0.02 0.04 -0.04 2.12 2.07 1rr6A1 VAL 222 HG13 -0.48 -0.01 -0.15 -0.04 0.97 0.29 1rr6A1 VAL 222 HG23 -0.01 0.02 0.00 -0.04 0.95 0.92 1rr6A1 PRO 223 HA -0.05 0.10 0.39 -0.51 4.44 4.37 1rr6A1 PRO 223 HB2 -0.05 0.04 -0.08 -0.04 2.28 2.14 1rr6A1 PRO 223 HB3 -0.04 0.07 -0.01 -0.04 2.02 2.00 1rr6A1 PRO 223 HG2 -0.03 0.03 -0.07 -0.04 2.03 1.92 1rr6A1 PRO 223 HG3 -0.04 0.08 -0.06 -0.04 2.03 1.97 1rr6A1 PRO 223 HD2 -0.03 -0.04 -0.39 -0.04 3.68 3.17 1rr6A1 PRO 223 HD3 -0.02 0.10 -0.13 -0.04 3.65 3.56 1rr6A1 GLU 224 H -0.06 0.06 -0.32 -0.55 8.60 7.73 1rr6A1 GLU 224 HA -0.06 0.06 0.31 -0.75 4.29 3.85 1rr6A1 GLU 224 HB2 -0.05 0.08 0.09 -0.04 2.09 2.17 1rr6A1 GLU 224 HB3 -0.04 0.05 -0.06 -0.04 1.99 1.90 1rr6A1 GLU 224 HG2 -0.08 0.04 0.02 -0.04 2.34 2.29 1rr6A1 GLU 224 HG3 -0.08 0.02 -0.03 -0.04 2.34 2.21 1rr6A1 VAL 225 H -0.03 0.50 -0.19 -0.55 8.24 7.98 1rr6A1 VAL 225 HA -0.04 0.07 0.34 -0.75 4.13 3.74 1rr6A1 VAL 225 HB 0.06 0.02 0.07 -0.04 2.12 2.23 1rr6A1 VAL 225 HG13 -0.17 0.01 -0.22 -0.04 0.97 0.55 1rr6A1 VAL 225 HG23 0.08 0.02 -0.14 -0.04 0.95 0.87 1rr6A1 ILE 226 H -0.01 0.54 -0.11 -0.55 8.25 8.13 1rr6A1 ILE 226 HA 0.03 0.02 0.31 -0.75 4.18 3.78 1rr6A1 ILE 226 HB -0.02 0.08 0.14 -0.04 1.89 2.05 1rr6A1 ILE 226 HG12 0.10 -0.01 -0.01 -0.04 1.49 1.52 1rr6A1 ILE 226 HG13 0.01 0.10 0.07 -0.04 1.21 1.34 1rr6A1 ILE 226 HG23 -0.01 -0.00 -0.20 -0.04 0.93 0.68 1rr6A1 ILE 226 HD13 -0.02 -0.04 -0.06 -0.04 0.88 0.72 1rr6A1 VAL 227 H -0.04 0.49 -0.17 -0.55 8.24 7.97 1rr6A1 VAL 227 HA -0.05 0.04 0.29 -0.75 4.13 3.66 1rr6A1 VAL 227 HB -0.08 0.02 0.02 -0.04 2.12 2.04 1rr6A1 VAL 227 HG13 -0.18 0.03 -0.17 -0.04 0.97 0.61 1rr6A1 VAL 227 HG23 -0.06 0.02 -0.09 -0.04 0.95 0.78 1rr6A1 ALA 228 H -0.04 0.46 -0.31 -0.55 8.40 7.96 1rr6A1 ALA 228 HA -0.04 0.04 0.35 -0.75 4.34 3.93 1rr6A1 ALA 228 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 1rr6A1 ARG 229 H -0.03 0.67 0.05 -0.55 8.46 8.59 1rr6A1 ARG 229 HA -0.03 0.11 0.39 -0.75 4.34 4.06 1rr6A1 ARG 229 HB2 -0.00 0.05 0.11 -0.04 1.90 2.01 1rr6A1 ARG 229 HB3 -0.01 -0.01 0.01 -0.04 1.80 1.75 1rr6A1 ARG 229 HG2 -0.10 0.04 0.05 -0.04 1.67 1.63 1rr6A1 ARG 229 HG3 -0.10 -0.16 0.03 -0.04 1.67 1.39 1rr6A1 ARG 229 HD2 -0.05 0.14 0.03 -0.04 3.22 3.30 1rr6A1 ARG 229 HD3 -0.11 0.23 0.18 -0.04 3.22 3.47 1rr6A1 HIS 230 H 0.08 0.51 -0.35 -0.55 8.41 8.10 1rr6A1 HIS 230 HA -0.03 -0.08 0.37 -0.75 4.63 4.14 1rr6A1 HIS 230 HB2 -0.04 -0.06 0.02 -0.04 3.26 3.15 1rr6A1 HIS 230 HB3 -0.08 0.14 0.01 -0.04 3.20 3.22 1rr6A1 HIS 230 HD2 -0.01 -0.07 -0.01 -0.04 6.97 6.83 1rr6A1 HIS 230 HE1 0.06 -0.09 -0.13 -0.04 7.75 7.55 1rr6A1 CYS 231 H -0.05 0.42 -0.71 -0.55 8.50 7.60 1rr6A1 CYS 231 HA -0.26 0.24 0.74 -0.75 4.58 4.55 1rr6A1 CYS 231 HB2 -0.12 0.15 0.29 -0.04 2.97 3.24 1rr6A1 CYS 231 HB3 -0.17 -0.13 -0.00 -0.04 2.97 2.63 1rr6A1 GLY 232 H -0.05 0.30 0.02 -0.55 8.43 8.15 1rr6A1 GLY 232 HA2 -0.02 -0.05 0.31 -0.51 4.01 3.75 1rr6A1 GLY 232 HA3 -0.01 0.15 0.79 -0.51 4.01 4.43 1rr6A1 LEU 233 H -0.01 0.19 -0.12 -0.55 8.37 7.89 1rr6A1 LEU 233 HA 0.04 0.18 0.38 -0.75 4.35 4.20 1rr6A1 LEU 233 HB2 0.02 -0.12 -0.17 -0.04 1.64 1.32 1rr6A1 LEU 233 HB3 0.04 -0.06 -0.25 -0.04 1.64 1.33 1rr6A1 LEU 233 HG 0.02 0.06 -0.06 -0.04 1.64 1.62 1rr6A1 LEU 233 HD13 0.09 -0.04 -0.18 -0.04 0.93 0.76 1rr6A1 LEU 233 HD23 0.16 -0.01 -0.23 -0.04 0.89 0.77 1rr6A1 ARG 234 H 0.03 0.57 0.32 -0.55 8.46 8.82 1rr6A1 ARG 234 HA 0.02 0.06 0.63 -0.75 4.34 4.30 1rr6A1 ARG 234 HB2 0.02 0.10 0.23 -0.04 1.90 2.22 1rr6A1 ARG 234 HB3 0.03 -0.02 0.29 -0.04 1.80 2.06 1rr6A1 ARG 234 HG2 0.06 -0.06 -0.09 -0.04 1.67 1.54 1rr6A1 ARG 234 HG3 0.04 -0.07 0.15 -0.04 1.67 1.74 1rr6A1 ARG 234 HD2 0.02 0.05 0.02 -0.04 3.22 3.26 1rr6A1 ARG 234 HD3 0.02 -0.12 0.03 -0.04 3.22 3.11 1rr6A1 VAL 235 H 0.03 0.13 0.28 -0.55 8.24 8.14 1rr6A1 VAL 235 HA 0.06 0.30 1.22 -0.75 4.13 4.96 1rr6A1 VAL 235 HB -0.14 0.22 0.18 -0.04 2.12 2.34 1rr6A1 VAL 235 HG13 -0.05 -0.04 -0.18 -0.04 0.97 0.66 1rr6A1 VAL 235 HG23 -0.05 0.04 -0.27 -0.04 0.95 0.63 1rr6A1 PHE 236 H 0.18 0.73 0.43 -0.55 8.34 9.13 1rr6A1 PHE 236 HA 0.16 0.15 0.90 -0.75 4.62 5.08 1rr6A1 PHE 236 HB2 0.05 -0.01 -0.05 -0.04 3.15 3.10 1rr6A1 PHE 236 HB3 0.05 0.03 0.03 -0.04 3.06 3.13 1rr6A1 PHE 236 HD2 0.07 0.01 -0.08 -0.04 7.28 7.23 1rr6A1 PHE 236 HE2 0.02 0.00 -0.11 -0.04 7.38 7.25 1rr6A1 PHE 236 HZ -0.04 0.01 -0.13 -0.04 7.32 7.12 1rr6A1 GLY 237 H -0.93 0.29 0.25 -0.55 8.43 7.49 1rr6A1 GLY 237 HA2 -0.46 0.13 0.60 -0.51 4.01 3.77 1rr6A1 GLY 237 HA3 -0.26 0.00 0.45 -0.51 4.01 3.69 1rr6A1 PHE 238 H -0.56 0.42 0.39 -0.55 8.34 8.04 1rr6A1 PHE 238 HA -0.21 0.12 0.84 -0.75 4.62 4.62 1rr6A1 PHE 238 HB2 -0.04 0.09 -0.05 -0.04 3.15 3.11 1rr6A1 PHE 238 HB3 -0.12 0.03 -0.16 -0.04 3.06 2.76 1rr6A1 PHE 238 HD2 -0.12 -0.01 -0.28 -0.04 7.28 6.82 1rr6A1 PHE 238 HE2 0.09 0.02 -0.14 -0.04 7.38 7.30 1rr6A1 PHE 238 HZ 0.10 0.02 -0.11 -0.04 7.32 7.30 1rr6A1 SER 239 H 0.13 0.82 0.23 -0.55 8.46 9.10 1rr6A1 SER 239 HA -0.06 0.21 0.93 -0.75 4.49 4.83 1rr6A1 SER 239 HB2 0.10 0.01 -0.09 -0.04 3.95 3.93 1rr6A1 SER 239 HB3 0.12 -0.06 -0.29 -0.04 3.93 3.66 1rr6A1 LEU 240 H 0.05 0.56 0.31 -0.55 8.37 8.75 1rr6A1 LEU 240 HA 0.10 0.34 0.88 -0.75 4.35 4.91 1rr6A1 LEU 240 HB2 0.16 0.05 0.01 -0.04 1.64 1.82 1rr6A1 LEU 240 HB3 0.08 -0.07 0.20 -0.04 1.64 1.81 1rr6A1 LEU 240 HG 0.06 -0.16 -0.24 -0.04 1.64 1.26 1rr6A1 LEU 240 HD13 0.07 0.05 -0.13 -0.04 0.93 0.88 1rr6A1 LEU 240 HD23 0.09 0.02 -0.13 -0.04 0.89 0.83 1rr6A1 ILE 241 H 0.03 0.41 -0.03 -0.55 8.25 8.10 1rr6A1 ILE 241 HA 0.08 0.19 0.39 -0.75 4.18 4.09 1rr6A1 ILE 241 HB 0.02 0.10 0.09 -0.04 1.89 2.06 1rr6A1 ILE 241 HG12 -0.05 0.02 -0.15 -0.04 1.49 1.28 1rr6A1 ILE 241 HG13 0.07 -0.04 -0.10 -0.04 1.21 1.10 1rr6A1 ILE 241 HG23 0.12 -0.03 -0.34 -0.04 0.93 0.64 1rr6A1 ILE 241 HD13 0.24 -0.01 -0.26 -0.04 0.88 0.80 1rr6A1 THR 242 H 0.05 0.31 0.47 -0.55 8.28 8.56 1rr6A1 THR 242 HA 0.03 0.07 0.57 -0.75 4.39 4.30 1rr6A1 THR 242 HB 0.02 -0.01 0.22 -0.04 4.32 4.51 1rr6A1 THR 242 HG23 0.05 0.08 0.09 -0.04 1.22 1.39 1rr6A1 ASN 243 H 0.02 0.28 -0.09 -0.55 8.53 8.20 1rr6A1 ASN 243 HA -0.02 0.11 0.45 -0.75 4.76 4.56 1rr6A1 ASN 243 HB2 -0.09 0.06 -0.01 -0.04 2.88 2.80 1rr6A1 ASN 243 HB3 -0.06 0.16 -0.21 -0.04 2.79 2.64 1rr6A1 ASN 243 HD21 -0.26 -0.06 -0.20 -0.04 7.03 6.47 1rr6A1 ASN 243 HD22 -0.20 0.15 -0.36 -0.04 7.74 7.29 1rr6A1 LYS 244 H -0.03 0.21 0.11 -0.55 8.42 8.15 1rr6A1 LYS 244 HA -0.01 0.07 0.77 -0.75 4.32 4.39 1rr6A1 LYS 244 HB2 -0.03 -0.05 0.06 -0.04 1.87 1.81 1rr6A1 LYS 244 HB3 -0.02 0.19 0.01 -0.04 1.79 1.92 1rr6A1 LYS 244 HG2 0.03 0.11 -0.16 -0.04 1.46 1.40 1rr6A1 LYS 244 HG3 0.01 -0.18 -0.05 -0.04 1.46 1.19 1rr6A1 LYS 244 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 1rr6A1 LYS 244 HD3 -0.00 -0.07 0.01 -0.04 1.68 1.58 1rr6A1 LYS 244 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.88 1rr6A1 LYS 244 HE3 0.02 0.25 -0.02 -0.04 2.99 3.19 1rr6A1 VAL 245 H -0.06 0.49 0.17 -0.55 8.24 8.30 1rr6A1 VAL 245 HA -0.12 -0.03 0.40 -0.75 4.13 3.62 1rr6A1 VAL 245 HB -0.08 -0.00 -0.05 -0.04 2.12 1.95 1rr6A1 VAL 245 HG13 -0.08 -0.03 -0.14 -0.04 0.97 0.68 1rr6A1 VAL 245 HG23 -0.07 0.10 -0.15 -0.04 0.95 0.80 1rr6A1 ILE 246 H -0.10 0.06 0.09 -0.55 8.25 7.74 1rr6A1 ILE 246 HA -0.08 0.05 0.45 -0.75 4.18 3.85 1rr6A1 ILE 246 HB -0.10 -0.03 0.10 -0.04 1.89 1.83 1rr6A1 ILE 246 HG12 -0.10 -0.09 0.01 -0.04 1.49 1.27 1rr6A1 ILE 246 HG13 -0.07 0.26 -0.06 -0.04 1.21 1.30 1rr6A1 ILE 246 HG23 -0.10 -0.01 -0.01 -0.04 0.93 0.77 1rr6A1 ILE 246 HD13 -0.06 -0.00 -0.15 -0.04 0.88 0.62 1rr6A1 MET 247 H -0.09 0.13 0.18 -0.55 8.47 8.15 1rr6A1 MET 247 HA -0.14 0.19 0.95 -0.75 4.52 4.76 1rr6A1 MET 247 HB2 -0.07 0.02 0.05 -0.04 2.15 2.11 1rr6A1 MET 247 HB3 -0.07 -0.01 0.14 -0.04 2.03 2.05 1rr6A1 MET 247 HG2 -0.07 -0.06 -0.18 -0.04 2.63 2.27 1rr6A1 MET 247 HG3 -0.08 0.13 -0.47 -0.04 2.56 2.11 1rr6A1 MET 247 HE3 -0.06 0.01 -0.03 -0.04 2.10 1.98 1rr6A1 ASP 248 H -0.14 0.18 0.08 -0.55 8.40 7.98 1rr6A1 ASP 248 HA -0.12 0.22 0.82 -0.75 4.63 4.80 1rr6A1 ASP 248 HB2 -0.00 -0.02 0.11 -0.04 2.71 2.76 1rr6A1 ASP 248 HB3 -0.04 0.12 -0.12 -0.04 2.70 2.63 1rr6A1 TYR 249 H 0.14 0.21 0.16 -0.55 8.29 8.25 1rr6A1 TYR 249 HA -0.01 0.16 0.69 -0.75 4.56 4.65 1rr6A1 TYR 249 HB2 -0.00 0.03 0.09 -0.04 3.06 3.13 1rr6A1 TYR 249 HB3 -0.00 0.07 0.12 -0.04 2.98 3.13 1rr6A1 TYR 249 HD2 -0.00 0.04 0.05 -0.04 7.15 7.19 1rr6A1 TYR 249 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.80 1rr6A1 GLU 250 H 0.07 0.01 -0.10 -0.55 8.60 8.03 1rr6A1 GLU 250 HA 0.05 0.19 0.55 -0.75 4.29 4.33 1rr6A1 GLU 250 HB2 0.03 -0.07 0.07 -0.04 2.09 2.08 1rr6A1 GLU 250 HB3 0.02 0.05 0.12 -0.04 1.99 2.14 1rr6A1 GLU 250 HG2 0.03 0.02 0.03 -0.04 2.34 2.38 1rr6A1 GLU 250 HG3 0.03 0.06 0.05 -0.04 2.34 2.44 1rr6A1 SER 251 H 0.00 0.05 -0.76 -0.55 8.46 7.21 1rr6A1 SER 251 HA -0.01 0.13 0.50 -0.75 4.49 4.36 1rr6A1 SER 251 HB2 -0.03 -0.05 0.04 -0.04 3.95 3.86 1rr6A1 SER 251 HB3 -0.04 0.13 0.05 -0.04 3.93 4.02 1rr6A1 LEU 252 H -0.01 0.10 0.07 -0.55 8.37 7.99 1rr6A1 LEU 252 HA 0.00 0.19 0.65 -0.75 4.35 4.44 1rr6A1 LEU 252 HB2 -0.00 -0.03 0.05 -0.04 1.64 1.62 1rr6A1 LEU 252 HB3 0.00 -0.01 0.23 -0.04 1.64 1.81 1rr6A1 LEU 252 HG 0.01 0.13 -0.27 -0.04 1.64 1.46 1rr6A1 LEU 252 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.88 1rr6A1 LEU 252 HD23 0.01 0.00 0.07 -0.04 0.89 0.93 1rr6A1 GLU 253 H -0.02 0.15 0.04 -0.55 8.60 8.22 1rr6A1 GLU 253 HA -0.02 0.22 0.96 -0.75 4.29 4.70 1rr6A1 GLU 253 HB2 -0.03 -0.07 0.07 -0.04 2.09 2.01 1rr6A1 GLU 253 HB3 -0.04 0.06 0.00 -0.04 1.99 1.97 1rr6A1 GLU 253 HG2 -0.02 -0.09 -0.29 -0.04 2.34 1.90 1rr6A1 GLU 253 HG3 -0.02 0.03 -0.02 -0.04 2.34 2.28 1rr6A1 LYS 254 H -0.02 0.27 0.21 -0.55 8.42 8.32 1rr6A1 LYS 254 HA -0.04 0.15 0.86 -0.75 4.32 4.54 1rr6A1 LYS 254 HB2 0.00 -0.01 -0.01 -0.04 1.87 1.81 1rr6A1 LYS 254 HB3 0.02 0.06 0.04 -0.04 1.79 1.86 1rr6A1 LYS 254 HG2 0.01 0.04 -0.04 -0.04 1.46 1.42 1rr6A1 LYS 254 HG3 -0.00 -0.03 -0.48 -0.04 1.46 0.91 1rr6A1 LYS 254 HD2 0.01 0.03 -0.07 -0.04 1.69 1.62 1rr6A1 LYS 254 HD3 0.01 -0.00 -0.07 -0.04 1.68 1.58 1rr6A1 LYS 254 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 1rr6A1 LYS 254 HE3 0.03 -0.00 0.00 -0.04 2.99 2.98 1rr6A1 ALA 255 H -0.08 0.17 0.17 -0.55 8.40 8.11 1rr6A1 ALA 255 HA -0.19 0.13 0.74 -0.75 4.34 4.27 1rr6A1 ALA 255 HB3 -0.73 0.01 0.04 -0.04 1.41 0.68 1rr6A1 ASN 256 H -0.05 0.25 0.21 -0.55 8.53 8.39 1rr6A1 ASN 256 HA 0.35 0.20 0.69 -0.75 4.76 5.23 1rr6A1 ASN 256 HB2 0.10 -0.09 0.09 -0.04 2.88 2.94 1rr6A1 ASN 256 HB3 0.09 0.22 -0.09 -0.04 2.79 2.97 1rr6A1 ASN 256 HD21 0.01 0.08 -0.02 -0.04 7.03 7.06 1rr6A1 ASN 256 HD22 0.03 0.07 -0.29 -0.04 7.74 7.51 1rr6A1 HIS 257 H 0.27 0.28 0.16 -0.55 8.41 8.57 1rr6A1 HIS 257 HA 0.12 0.06 0.39 -0.75 4.63 4.44 1rr6A1 HIS 257 HB2 0.03 0.05 0.16 -0.04 3.26 3.46 1rr6A1 HIS 257 HB3 0.03 0.06 0.06 -0.04 3.20 3.30 1rr6A1 HIS 257 HD2 0.02 0.06 -0.01 -0.04 6.97 6.99 1rr6A1 HIS 257 HE1 0.03 -0.02 0.02 -0.04 7.75 7.73 1rr6A1 GLU 258 H 0.10 0.05 -0.37 -0.55 8.60 7.82 1rr6A1 GLU 258 HA -0.02 0.14 0.45 -0.75 4.29 4.10 1rr6A1 GLU 258 HB2 0.02 -0.05 0.09 -0.04 2.09 2.12 1rr6A1 GLU 258 HB3 0.01 0.10 0.04 -0.04 1.99 2.10 1rr6A1 GLU 258 HG2 0.06 -0.11 0.05 -0.04 2.34 2.30 1rr6A1 GLU 258 HG3 0.04 0.10 0.03 -0.04 2.34 2.46 1rr6A1 GLU 259 H 0.02 0.08 -0.02 -0.55 8.60 8.14 1rr6A1 GLU 259 HA -0.01 0.08 0.39 -0.75 4.29 4.00 1rr6A1 GLU 259 HB2 -0.01 -0.03 0.19 -0.04 2.09 2.21 1rr6A1 GLU 259 HB3 -0.02 -0.01 0.12 -0.04 1.99 2.04 1rr6A1 GLU 259 HG2 -0.01 0.01 0.12 -0.04 2.34 2.42 1rr6A1 GLU 259 HG3 -0.03 0.02 0.10 -0.04 2.34 2.38 1rr6A1 VAL 260 H 0.02 0.31 -0.34 -0.55 8.24 7.67 1rr6A1 VAL 260 HA 0.01 0.13 0.48 -0.75 4.13 3.99 1rr6A1 VAL 260 HB 0.07 0.04 0.08 -0.04 2.12 2.27 1rr6A1 VAL 260 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.90 1rr6A1 VAL 260 HG23 0.09 0.06 -0.10 -0.04 0.95 0.96 1rr6A1 LEU 261 H -0.13 0.62 0.02 -0.55 8.37 8.34 1rr6A1 LEU 261 HA -0.07 -0.01 0.46 -0.75 4.35 3.98 1rr6A1 LEU 261 HB2 -0.15 0.11 0.19 -0.04 1.64 1.75 1rr6A1 LEU 261 HB3 -0.10 -0.03 0.08 -0.04 1.64 1.55 1rr6A1 LEU 261 HG -0.83 0.13 0.17 -0.04 1.64 1.08 1rr6A1 LEU 261 HD13 -0.29 -0.01 0.00 -0.04 0.93 0.59 1rr6A1 LEU 261 HD23 -0.16 -0.02 0.01 -0.04 0.89 0.67 1rr6A1 ALA 262 H -0.03 0.53 -0.21 -0.55 8.40 8.14 1rr6A1 ALA 262 HA -0.01 0.04 0.47 -0.75 4.34 4.09 1rr6A1 ALA 262 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1rr6A1 ALA 263 H -0.00 0.39 -0.16 -0.55 8.40 8.08 1rr6A1 ALA 263 HA 0.02 0.02 0.46 -0.75 4.34 4.08 1rr6A1 ALA 263 HB3 0.02 0.06 0.22 -0.04 1.41 1.66 1rr6A1 GLY 264 H 0.01 0.41 -0.14 -0.55 8.43 8.17 1rr6A1 GLY 264 HA2 0.05 0.02 0.33 -0.51 4.01 3.91 1rr6A1 GLY 264 HA3 0.03 0.00 0.29 -0.51 4.01 3.82 1rr6A1 LYS 265 H 0.01 0.40 -0.36 -0.55 8.42 7.91 1rr6A1 LYS 265 HA 0.02 -0.02 0.40 -0.75 4.32 3.97 1rr6A1 LYS 265 HB2 0.01 -0.03 0.15 -0.04 1.87 1.96 1rr6A1 LYS 265 HB3 0.01 0.23 0.27 -0.04 1.79 2.25 1rr6A1 LYS 265 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 1rr6A1 LYS 265 HG3 0.01 0.02 -0.26 -0.04 1.46 1.19 1rr6A1 LYS 265 HD2 0.02 -0.02 0.11 -0.04 1.69 1.76 1rr6A1 LYS 265 HD3 0.01 -0.03 0.04 -0.04 1.68 1.67 1rr6A1 LYS 265 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1rr6A1 LYS 265 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1rr6A1 GLN 266 H 0.02 0.40 -0.08 -0.55 8.47 8.27 1rr6A1 GLN 266 HA 0.02 0.06 0.59 -0.75 4.36 4.28 1rr6A1 GLN 266 HB2 0.02 0.06 0.20 -0.04 2.15 2.39 1rr6A1 GLN 266 HB3 0.02 -0.02 0.01 -0.04 2.02 2.00 1rr6A1 GLN 266 HG2 0.01 -0.02 0.03 -0.04 2.40 2.38 1rr6A1 GLN 266 HG3 0.01 -0.02 0.05 -0.04 2.39 2.39 1rr6A1 GLN 266 HE21 0.01 -0.05 0.05 -0.04 6.97 6.94 1rr6A1 GLN 266 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 1rr6A1 ALA 267 H 0.04 0.54 0.03 -0.55 8.40 8.47 1rr6A1 ALA 267 HA 0.06 0.02 0.43 -0.75 4.34 4.10 1rr6A1 ALA 267 HB3 0.08 0.01 0.10 -0.04 1.41 1.55 1rr6A1 ALA 268 H 0.05 0.17 -1.11 -0.55 8.40 6.96 1rr6A1 ALA 268 HA 0.07 0.07 0.37 -0.75 4.34 4.10 1rr6A1 ALA 268 HB3 0.04 -0.01 0.14 -0.04 1.41 1.54 1rr6A1 GLN 269 H 0.04 0.24 0.03 -0.55 8.47 8.23 1rr6A1 GLN 269 HA 0.06 0.03 0.47 -0.75 4.36 4.16 1rr6A1 GLN 269 HB2 0.03 0.03 -0.01 -0.04 2.15 2.15 1rr6A1 GLN 269 HB3 0.03 0.01 0.09 -0.04 2.02 2.12 1rr6A1 GLN 269 HG2 0.02 0.02 0.06 -0.04 2.40 2.46 1rr6A1 GLN 269 HG3 0.03 0.03 0.15 -0.04 2.39 2.56 1rr6A1 GLN 269 HE21 0.00 0.02 0.00 -0.04 6.97 6.95 1rr6A1 GLN 269 HE22 0.01 -0.00 0.00 -0.04 7.69 7.65 1rr6A1 LYS 270 H 0.05 0.18 -0.20 -0.55 8.42 7.89 1rr6A1 LYS 270 HA 0.03 0.02 0.31 -0.75 4.32 3.93 1rr6A1 LYS 270 HB2 0.03 -0.02 0.09 -0.04 1.87 1.94 1rr6A1 LYS 270 HB3 0.09 0.11 0.04 -0.04 1.79 1.98 1rr6A1 LYS 270 HG2 0.08 -0.00 -0.06 -0.04 1.46 1.43 1rr6A1 LYS 270 HG3 -0.05 -0.00 0.05 -0.04 1.46 1.42 1rr6A1 LYS 270 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 1rr6A1 LYS 270 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.65 1rr6A1 LYS 270 HE2 0.13 0.00 -0.02 -0.04 2.99 3.06 1rr6A1 LYS 270 HE3 0.28 -0.02 -0.09 -0.04 2.99 3.12 1rr6A1 LEU 271 H 0.12 0.52 -0.44 -0.55 8.37 8.02 1rr6A1 LEU 271 HA 0.23 0.01 0.41 -0.75 4.35 4.25 1rr6A1 LEU 271 HB2 0.17 0.32 0.13 -0.04 1.64 2.21 1rr6A1 LEU 271 HB3 0.18 0.04 0.10 -0.04 1.64 1.92 1rr6A1 LEU 271 HG 0.54 -0.05 -0.03 -0.04 1.64 2.07 1rr6A1 LEU 271 HD13 0.25 -0.00 -0.09 -0.04 0.93 1.04 1rr6A1 LEU 271 HD23 0.27 -0.04 -0.10 -0.04 0.89 0.98 1rr6A1 GLU 272 H 0.12 0.38 -0.00 -0.55 8.60 8.55 1rr6A1 GLU 272 HA 0.12 -0.03 0.39 -0.75 4.29 4.01 1rr6A1 GLU 272 HB2 0.07 0.13 0.21 -0.04 2.09 2.46 1rr6A1 GLU 272 HB3 0.06 -0.02 -0.03 -0.04 1.99 1.96 1rr6A1 GLU 272 HG2 0.07 -0.10 -0.12 -0.04 2.34 2.15 1rr6A1 GLU 272 HG3 0.09 0.06 0.04 -0.04 2.34 2.49 1rr6A1 GLN 273 H 0.09 0.56 -0.08 -0.55 8.47 8.50 1rr6A1 GLN 273 HA 0.06 -0.01 0.32 -0.75 4.36 3.98 1rr6A1 GLN 273 HB2 0.07 0.08 0.07 -0.04 2.15 2.33 1rr6A1 GLN 273 HB3 0.03 0.01 -0.00 -0.04 2.02 2.01 1rr6A1 GLN 273 HG2 0.02 -0.05 -0.01 -0.04 2.40 2.32 1rr6A1 GLN 273 HG3 0.05 0.25 -0.01 -0.04 2.39 2.64 1rr6A1 GLN 273 HE21 -0.03 0.01 -0.05 -0.04 6.97 6.86 1rr6A1 GLN 273 HE22 0.00 -0.06 -0.14 -0.04 7.69 7.46 1rr6A1 PHE 274 H 0.24 0.41 -0.22 -0.55 8.34 8.22 1rr6A1 PHE 274 HA 0.04 0.03 0.31 -0.75 4.62 4.24 1rr6A1 PHE 274 HB2 0.13 0.09 0.12 -0.04 3.15 3.45 1rr6A1 PHE 274 HB3 -0.01 0.11 0.11 -0.04 3.06 3.23 1rr6A1 PHE 274 HD2 -0.19 -0.01 -0.04 -0.04 7.28 7.00 1rr6A1 PHE 274 HE2 -0.09 0.02 -0.05 -0.04 7.38 7.21 1rr6A1 PHE 274 HZ 0.02 -0.03 -0.08 -0.04 7.32 7.18 1rr6A1 VAL 275 H 0.11 0.48 -0.21 -0.55 8.24 8.07 1rr6A1 VAL 275 HA -0.16 -0.01 0.33 -0.75 4.13 3.54 1rr6A1 VAL 275 HB 0.10 0.06 0.10 -0.04 2.12 2.34 1rr6A1 VAL 275 HG13 0.10 -0.02 -0.21 -0.04 0.97 0.79 1rr6A1 VAL 275 HG23 0.29 0.07 -0.04 -0.04 0.95 1.24 1rr6A1 SER 276 H 0.04 0.70 -0.01 -0.55 8.46 8.65 1rr6A1 SER 276 HA 0.02 -0.01 0.28 -0.75 4.49 4.01 1rr6A1 SER 276 HB2 0.04 -0.03 0.06 -0.04 3.95 3.98 1rr6A1 SER 276 HB3 0.03 0.09 0.11 -0.04 3.93 4.13 1rr6A1 ILE 277 H 0.02 0.64 -0.14 -0.55 8.25 8.22 1rr6A1 ILE 277 HA 0.00 0.01 0.41 -0.75 4.18 3.85 1rr6A1 ILE 277 HB 0.06 0.08 0.10 -0.04 1.89 2.09 1rr6A1 ILE 277 HG12 0.02 -0.07 0.02 -0.04 1.49 1.41 1rr6A1 ILE 277 HG13 0.04 0.14 0.08 -0.04 1.21 1.43 1rr6A1 ILE 277 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 1rr6A1 ILE 277 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.80 1rr6A1 LEU 278 H -0.12 0.52 -0.12 -0.55 8.37 8.11 1rr6A1 LEU 278 HA -0.12 -0.04 0.31 -0.75 4.35 3.74 1rr6A1 LEU 278 HB2 -0.43 0.23 0.16 -0.04 1.64 1.56 1rr6A1 LEU 278 HB3 -0.25 0.09 -0.00 -0.04 1.64 1.43 1rr6A1 LEU 278 HG -0.47 -0.05 -0.08 -0.04 1.64 1.00 1rr6A1 LEU 278 HD13 -0.24 -0.01 -0.06 -0.04 0.93 0.58 1rr6A1 LEU 278 HD23 -0.88 -0.01 -0.07 -0.04 0.89 -0.11 1rr6A1 MET 279 H -0.05 0.37 -0.70 -0.55 8.47 7.54 1rr6A1 MET 279 HA -0.04 -0.08 0.31 -0.75 4.52 3.95 1rr6A1 MET 279 HB2 -0.01 0.27 0.06 -0.04 2.15 2.43 1rr6A1 MET 279 HB3 0.00 0.05 -0.06 -0.04 2.03 1.98 1rr6A1 MET 279 HG2 -0.01 0.16 -0.02 -0.04 2.63 2.72 1rr6A1 MET 279 HG3 0.01 -0.09 -0.11 -0.04 2.56 2.33 1rr6A1 MET 279 HE3 -0.00 -0.04 -0.18 -0.04 2.10 1.84 1rr6A1 ALA 280 H -0.03 0.56 -0.23 -0.55 8.40 8.16 1rr6A1 ALA 280 HA -0.01 0.13 0.47 -0.75 4.34 4.18 1rr6A1 ALA 280 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 1rr6A1 SER 281 H -0.06 0.47 -0.27 -0.55 8.46 8.05 1rr6A1 SER 281 HA -0.03 0.03 0.50 -0.75 4.49 4.22 1rr6A1 SER 281 HB2 -0.12 0.15 0.05 -0.04 3.95 3.99 1rr6A1 SER 281 HB3 -0.08 -0.14 0.02 -0.04 3.93 3.69 1rr6A1 ILE 282 H -0.05 0.31 -0.30 -0.55 8.25 7.66 1rr6A1 ILE 282 HA -0.04 -0.08 0.42 -0.75 4.18 3.74 1rr6A1 ILE 282 HB -0.02 0.18 0.14 -0.04 1.89 2.16 1rr6A1 ILE 282 HG12 -0.05 -0.11 -0.06 -0.04 1.49 1.23 1rr6A1 ILE 282 HG13 -0.07 0.08 -0.01 -0.04 1.21 1.17 1rr6A1 ILE 282 HG23 -0.01 0.05 -0.11 -0.04 0.93 0.83 1rr6A1 ILE 282 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 1rr6A1 PRO 283 HA -0.00 0.03 0.36 -0.51 4.44 4.31 1rr6A1 PRO 283 HB2 0.00 0.11 0.05 -0.04 2.28 2.40 1rr6A1 PRO 283 HB3 -0.00 -0.04 0.14 -0.04 2.02 2.07 1rr6A1 PRO 283 HG2 0.00 0.06 0.01 -0.04 2.03 2.06 1rr6A1 PRO 283 HG3 0.00 -0.06 0.08 -0.04 2.03 2.01 1rr6A1 PRO 283 HD2 -0.01 -0.03 0.23 -0.04 3.68 3.82 1rr6A1 PRO 283 HD3 -0.02 0.16 0.27 -0.04 3.65 4.02 1rr6A1 LEU 284 H 0.00 0.01 0.08 -0.55 8.37 7.91 1rr6A1 LEU 284 HA 0.01 0.26 0.57 -0.75 4.35 4.44 1rr6A1 LEU 284 HB2 0.01 -0.05 0.11 -0.04 1.64 1.67 1rr6A1 LEU 284 HB3 0.01 0.01 0.08 -0.04 1.64 1.71 1rr6A1 LEU 284 HG 0.01 0.01 -0.00 -0.04 1.64 1.61 1rr6A1 LEU 284 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 1rr6A1 LEU 284 HD23 0.02 0.05 -0.04 -0.04 0.89 0.88