============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 30 0.900 9.478 -12.024 9.890 -99.200 -91.000 HIS 32 0.900 2.065 -17.906 7.406 -99.200 -91.000 TRP 52 1.040 2.714 8.851 4.147 -99.200 -91.000 TRP6 52 1.020 0.959 7.405 3.564 -99.200 -91.000 HIS 74 0.900 -13.668 -3.390 7.818 -99.200 -91.000 HIS 75 0.900 -10.763 -9.622 7.351 -99.200 -91.000 TRP 77 1.040 -8.279 -10.227 0.955 -99.200 -91.000 TRP6 77 1.020 -6.850 -9.822 2.774 -99.200 -91.000 HIS 84 0.900 -2.481 -2.020 -7.265 -99.200 -91.000 HIS 91 0.900 -1.607 10.314 -7.595 -99.200 -91.000 TRP 98 1.040 5.874 3.098 -3.551 -99.200 -91.000 TRP6 98 1.020 3.714 2.790 -2.684 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yruA6 GLY 1 HA2 0.00 -0.09 0.16 -0.51 4.01 3.57 2yruA6 GLY 1 HA3 0.00 -0.01 0.10 -0.51 4.01 3.59 2yruA6 SER 2 H 0.00 0.03 0.07 -0.55 8.46 8.02 2yruA6 SER 2 HA 0.00 -0.01 0.38 -0.75 4.49 4.11 2yruA6 SER 2 HB2 0.00 -0.03 0.18 -0.04 3.95 4.06 2yruA6 SER 2 HB3 0.00 0.01 0.06 -0.04 3.93 3.96 2yruA6 SER 3 H 0.00 0.23 0.33 -0.55 8.46 8.47 2yruA6 SER 3 HA 0.00 -0.04 0.38 -0.75 4.49 4.08 2yruA6 SER 3 HB2 0.00 0.20 -0.47 -0.04 3.95 3.64 2yruA6 SER 3 HB3 -0.00 0.01 -0.10 -0.04 3.93 3.80 2yruA6 GLY 4 H 0.00 0.15 0.15 -0.55 8.43 8.19 2yruA6 GLY 4 HA2 -0.00 0.06 0.68 -0.51 4.01 4.24 2yruA6 GLY 4 HA3 -0.00 -0.01 0.37 -0.51 4.01 3.86 2yruA6 SER 5 H -0.00 0.20 0.08 -0.55 8.46 8.20 2yruA6 SER 5 HA -0.01 0.06 0.65 -0.75 4.49 4.44 2yruA6 SER 5 HB2 -0.00 0.03 -0.34 -0.04 3.95 3.60 2yruA6 SER 5 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.95 2yruA6 SER 6 H -0.00 0.10 0.11 -0.55 8.46 8.12 2yruA6 SER 6 HA -0.00 0.12 0.73 -0.75 4.49 4.58 2yruA6 SER 6 HB2 -0.00 0.01 0.12 -0.04 3.95 4.04 2yruA6 SER 6 HB3 -0.00 0.03 0.12 -0.04 3.93 4.04 2yruA6 GLY 7 H 0.00 0.05 0.17 -0.55 8.43 8.11 2yruA6 GLY 7 HA2 0.00 0.05 0.35 -0.51 4.01 3.90 2yruA6 GLY 7 HA3 0.00 -0.00 0.31 -0.51 4.01 3.81 2yruA6 VAL 8 H 0.00 0.11 0.10 -0.55 8.24 7.90 2yruA6 VAL 8 HA -0.00 0.24 0.84 -0.75 4.13 4.45 2yruA6 VAL 8 HB 0.01 -0.06 0.23 -0.04 2.12 2.25 2yruA6 VAL 8 HG13 0.01 0.00 0.03 -0.04 0.97 0.97 2yruA6 VAL 8 HG23 0.00 0.00 0.02 -0.04 0.95 0.93 2yruA6 ILE 9 H 0.00 0.35 -0.05 -0.55 8.25 8.00 2yruA6 ILE 9 HA 0.01 0.12 0.88 -0.75 4.18 4.42 2yruA6 ILE 9 HB 0.00 0.04 -0.00 -0.04 1.89 1.88 2yruA6 ILE 9 HG12 0.00 0.02 -0.07 -0.04 1.49 1.40 2yruA6 ILE 9 HG13 0.00 -0.09 -0.45 -0.04 1.21 0.63 2yruA6 ILE 9 HG23 0.00 -0.04 -0.06 -0.04 0.93 0.79 2yruA6 ILE 9 HD13 0.00 -0.00 -0.06 -0.04 0.88 0.78 2yruA6 GLU 10 H 0.01 0.05 0.04 -0.55 8.60 8.14 2yruA6 GLU 10 HA 0.01 -0.09 0.39 -0.75 4.29 3.84 2yruA6 GLU 10 HB2 0.00 0.26 0.05 -0.04 2.09 2.36 2yruA6 GLU 10 HB3 0.00 -0.02 0.03 -0.04 1.99 1.97 2yruA6 GLU 10 HG2 0.00 -0.04 0.00 -0.04 2.34 2.26 2yruA6 GLU 10 HG3 0.00 0.01 -0.18 -0.04 2.34 2.13 2yruA6 SER 11 H 0.01 0.02 0.05 -0.55 8.46 8.00 2yruA6 SER 11 HA 0.01 -0.04 0.40 -0.75 4.49 4.11 2yruA6 SER 11 HB2 0.01 0.17 -0.36 -0.04 3.95 3.72 2yruA6 SER 11 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 2yruA6 GLU 12 H 0.02 0.19 0.15 -0.55 8.60 8.41 2yruA6 GLU 12 HA 0.03 0.24 0.72 -0.75 4.29 4.53 2yruA6 GLU 12 HB2 0.03 -0.01 0.02 -0.04 2.09 2.10 2yruA6 GLU 12 HB3 0.02 0.13 -0.28 -0.04 1.99 1.82 2yruA6 GLU 12 HG2 0.02 -0.01 -0.23 -0.04 2.34 2.08 2yruA6 GLU 12 HG3 0.02 0.03 -0.11 -0.04 2.34 2.24 2yruA6 THR 13 H 0.08 0.33 0.13 -0.55 8.28 8.28 2yruA6 THR 13 HA 0.07 0.08 0.57 -0.75 4.39 4.36 2yruA6 THR 13 HB 0.19 -0.02 -0.20 -0.04 4.32 4.25 2yruA6 THR 13 HG23 0.22 0.03 -0.14 -0.04 1.22 1.28 2yruA6 LEU 14 H 0.03 0.18 0.13 -0.55 8.37 8.16 2yruA6 LEU 14 HA 0.05 0.27 0.87 -0.75 4.35 4.79 2yruA6 LEU 14 HB2 -0.05 -0.02 0.09 -0.04 1.64 1.62 2yruA6 LEU 14 HB3 -0.05 -0.03 0.09 -0.04 1.64 1.61 2yruA6 LEU 14 HG 0.01 -0.05 -0.14 -0.04 1.64 1.42 2yruA6 LEU 14 HD13 -0.02 0.03 -0.02 -0.04 0.93 0.88 2yruA6 LEU 14 HD23 0.01 0.04 -0.02 -0.04 0.89 0.87 2yruA6 ILE 15 H -0.09 0.30 0.19 -0.55 8.25 8.10 2yruA6 ILE 15 HA -1.39 0.13 0.42 -0.75 4.18 2.58 2yruA6 ILE 15 HB -0.47 0.13 0.09 -0.04 1.89 1.60 2yruA6 ILE 15 HG12 -0.63 -0.05 -0.08 -0.04 1.49 0.70 2yruA6 ILE 15 HG13 -1.87 0.03 0.06 -0.04 1.21 -0.61 2yruA6 ILE 15 HG23 -0.16 -0.03 0.05 -0.04 0.93 0.75 2yruA6 ILE 15 HD13 -0.09 0.03 -0.01 -0.04 0.88 0.78 2yruA6 GLU 16 H -0.20 0.14 -0.16 -0.55 8.60 7.84 2yruA6 GLU 16 HA -0.22 0.13 0.49 -0.75 4.29 3.94 2yruA6 GLU 16 HB2 -0.10 0.01 0.02 -0.04 2.09 1.97 2yruA6 GLU 16 HB3 -0.10 0.07 0.09 -0.04 1.99 2.01 2yruA6 GLU 16 HG2 -0.15 -0.07 -0.04 -0.04 2.34 2.04 2yruA6 GLU 16 HG3 -0.09 0.06 0.02 -0.04 2.34 2.29 2yruA6 ASP 17 H -0.21 0.31 -0.72 -0.55 8.40 7.24 2yruA6 ASP 17 HA -0.09 0.21 0.75 -0.75 4.63 4.74 2yruA6 ASP 17 HB2 -0.07 -0.03 0.19 -0.04 2.71 2.76 2yruA6 ASP 17 HB3 -0.05 0.05 -0.01 -0.04 2.70 2.65 2yruA6 VAL 18 H -0.38 0.21 -0.07 -0.55 8.24 7.46 2yruA6 VAL 18 HA -0.10 0.18 0.73 -0.75 4.13 4.19 2yruA6 VAL 18 HB -1.22 0.05 0.07 -0.04 2.12 0.98 2yruA6 VAL 18 HG13 0.15 -0.01 -0.04 -0.04 0.97 1.03 2yruA6 VAL 18 HG23 0.14 -0.02 -0.13 -0.04 0.95 0.90 2yruA6 LEU 19 H -0.34 0.21 -0.10 -0.55 8.37 7.58 2yruA6 LEU 19 HA -0.19 0.12 0.71 -0.75 4.35 4.24 2yruA6 LEU 19 HB2 -0.29 0.07 0.14 -0.04 1.64 1.52 2yruA6 LEU 19 HB3 -0.18 -0.02 -0.05 -0.04 1.64 1.35 2yruA6 LEU 19 HG -0.38 -0.02 -0.04 -0.04 1.64 1.16 2yruA6 LEU 19 HD13 -0.17 -0.01 -0.07 -0.04 0.93 0.64 2yruA6 LEU 19 HD23 -0.60 0.03 -0.19 -0.04 0.89 0.09 2yruA6 ARG 20 H -0.15 0.14 -0.35 -0.55 8.46 7.54 2yruA6 ARG 20 HA -0.08 0.02 0.30 -0.75 4.34 3.83 2yruA6 ARG 20 HB2 -0.09 0.08 0.18 -0.04 1.90 2.03 2yruA6 ARG 20 HB3 -0.05 -0.00 -0.07 -0.04 1.80 1.64 2yruA6 ARG 20 HG2 -0.08 -0.01 0.15 -0.04 1.67 1.68 2yruA6 ARG 20 HG3 -0.06 -0.04 0.08 -0.04 1.67 1.61 2yruA6 ARG 20 HD2 -0.04 -0.00 -0.00 -0.04 3.22 3.14 2yruA6 ARG 20 HD3 -0.05 -0.05 0.05 -0.04 3.22 3.13 2yruA6 PRO 21 HA -0.00 0.12 0.47 -0.51 4.44 4.51 2yruA6 PRO 21 HB2 0.01 0.04 -0.13 -0.04 2.28 2.16 2yruA6 PRO 21 HB3 -0.01 0.06 -0.03 -0.04 2.02 2.00 2yruA6 PRO 21 HG2 -0.03 0.05 -0.04 -0.04 2.03 1.97 2yruA6 PRO 21 HG3 -0.04 0.15 0.02 -0.04 2.03 2.12 2yruA6 PRO 21 HD2 -0.10 -0.18 -1.22 -0.04 3.68 2.15 2yruA6 PRO 21 HD3 -0.08 0.20 -0.18 -0.04 3.65 3.55 2yruA6 LEU 22 H -0.03 0.30 -0.27 -0.55 8.37 7.82 2yruA6 LEU 22 HA 0.04 0.01 0.32 -0.75 4.35 3.97 2yruA6 LEU 22 HB2 -0.06 0.10 0.28 -0.04 1.64 1.92 2yruA6 LEU 22 HB3 -0.00 -0.07 -0.00 -0.04 1.64 1.52 2yruA6 LEU 22 HG 0.05 0.01 0.08 -0.04 1.64 1.74 2yruA6 LEU 22 HD13 0.04 -0.03 -0.02 -0.04 0.93 0.89 2yruA6 LEU 22 HD23 0.12 -0.03 0.01 -0.04 0.89 0.95 2yruA6 GLU 23 H -0.04 1.00 -0.30 -0.55 8.60 8.71 2yruA6 GLU 23 HA -0.01 -0.01 0.46 -0.75 4.29 3.97 2yruA6 GLU 23 HB2 -0.05 0.23 0.03 -0.04 2.09 2.26 2yruA6 GLU 23 HB3 -0.04 -0.02 -0.09 -0.04 1.99 1.80 2yruA6 GLU 23 HG2 -0.04 -0.06 -0.02 -0.04 2.34 2.18 2yruA6 GLU 23 HG3 -0.07 -0.03 -0.06 -0.04 2.34 2.14 2yruA6 GLN 24 H -0.01 0.53 -0.09 -0.55 8.47 8.35 2yruA6 GLN 24 HA 0.00 -0.02 0.34 -0.75 4.36 3.93 2yruA6 GLN 24 HB2 0.02 0.05 0.24 -0.04 2.15 2.42 2yruA6 GLN 24 HB3 0.03 -0.03 0.01 -0.04 2.02 1.99 2yruA6 GLN 24 HG2 -0.02 0.03 0.16 -0.04 2.40 2.54 2yruA6 GLN 24 HG3 -0.01 -0.07 -0.03 -0.04 2.39 2.24 2yruA6 GLN 24 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 2yruA6 GLN 24 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 2yruA6 ALA 25 H 0.04 0.64 -0.38 -0.55 8.40 8.15 2yruA6 ALA 25 HA 0.08 0.06 0.42 -0.75 4.34 4.14 2yruA6 ALA 25 HB3 0.09 0.04 0.02 -0.04 1.41 1.51 2yruA6 LEU 26 H 0.04 0.44 -0.07 -0.55 8.37 8.23 2yruA6 LEU 26 HA 0.06 -0.06 0.39 -0.75 4.35 3.98 2yruA6 LEU 26 HB2 0.03 0.01 0.17 -0.04 1.64 1.81 2yruA6 LEU 26 HB3 0.01 0.21 0.19 -0.04 1.64 2.01 2yruA6 LEU 26 HG 0.04 0.02 -0.09 -0.04 1.64 1.56 2yruA6 LEU 26 HD13 0.07 -0.02 0.10 -0.04 0.93 1.03 2yruA6 LEU 26 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 2yruA6 GLU 27 H 0.03 0.47 -0.57 -0.55 8.60 7.98 2yruA6 GLU 27 HA -0.00 -0.01 0.46 -0.75 4.29 3.99 2yruA6 GLU 27 HB2 0.00 0.19 0.14 -0.04 2.09 2.38 2yruA6 GLU 27 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.92 2yruA6 GLU 27 HG2 -0.15 -0.06 -0.03 -0.04 2.34 2.06 2yruA6 GLU 27 HG3 -0.07 -0.02 -0.05 -0.04 2.34 2.16 2yruA6 ASP 28 H 0.07 0.48 -0.12 -0.55 8.40 8.29 2yruA6 ASP 28 HA 0.14 0.08 0.46 -0.75 4.63 4.55 2yruA6 ASP 28 HB2 0.07 0.12 0.20 -0.04 2.71 3.06 2yruA6 ASP 28 HB3 0.07 -0.03 0.02 -0.04 2.70 2.72 2yruA6 CYS 29 H 0.09 0.39 -0.18 -0.55 8.50 8.25 2yruA6 CYS 29 HA 0.10 0.08 0.61 -0.75 4.58 4.62 2yruA6 CYS 29 HB2 0.04 -0.10 0.01 -0.04 2.97 2.89 2yruA6 CYS 29 HB3 0.04 0.04 -0.00 -0.04 2.97 3.01 2yruA6 HIS 30 H 0.17 0.79 0.03 -0.55 8.41 8.86 2yruA6 HIS 30 HA 0.02 -0.04 0.34 -0.75 4.63 4.18 2yruA6 HIS 30 HB2 0.01 -0.10 0.09 -0.04 3.26 3.23 2yruA6 HIS 30 HB3 0.02 0.08 0.25 -0.04 3.20 3.51 2yruA6 HIS 30 HD2 0.00 -0.05 -0.00 -0.04 6.97 6.87 2yruA6 HIS 30 HE1 -0.01 -0.02 -0.07 -0.04 7.75 7.61 2yruA6 GLY 31 H 0.15 0.26 -0.75 -0.55 8.43 7.54 2yruA6 GLY 31 HA2 -0.14 0.10 0.70 -0.51 4.01 4.16 2yruA6 GLY 31 HA3 0.01 0.01 0.28 -0.51 4.01 3.80 2yruA6 HIS 32 H 0.01 0.53 -0.57 -0.55 8.41 7.84 2yruA6 HIS 32 HA -0.02 0.03 0.54 -0.75 4.63 4.43 2yruA6 HIS 32 HB2 -0.00 0.19 0.10 -0.04 3.26 3.51 2yruA6 HIS 32 HB3 -0.02 -0.11 0.02 -0.04 3.20 3.05 2yruA6 HIS 32 HD2 0.02 0.10 -0.02 -0.04 6.97 7.02 2yruA6 HIS 32 HE1 -0.01 -0.08 0.05 -0.04 7.75 7.67 2yruA6 THR 33 H 0.10 0.21 0.26 -0.55 8.28 8.30 2yruA6 THR 33 HA 0.02 0.01 0.46 -0.75 4.39 4.13 2yruA6 THR 33 HB 0.03 0.01 0.01 -0.04 4.32 4.34 2yruA6 THR 33 HG23 0.01 -0.03 -0.10 -0.04 1.22 1.06 2yruA6 LYS 34 H -0.00 0.07 0.15 -0.55 8.42 8.09 2yruA6 LYS 34 HA -0.02 0.15 0.42 -0.75 4.32 4.12 2yruA6 LYS 34 HB2 -0.00 -0.18 0.16 -0.04 1.87 1.80 2yruA6 LYS 34 HB3 -0.01 -0.01 0.13 -0.04 1.79 1.86 2yruA6 LYS 34 HG2 -0.01 0.11 0.13 -0.04 1.46 1.66 2yruA6 LYS 34 HG3 -0.00 0.01 0.12 -0.04 1.46 1.54 2yruA6 LYS 34 HD2 -0.01 -0.04 0.07 -0.04 1.69 1.67 2yruA6 LYS 34 HD3 -0.01 0.08 0.05 -0.04 1.68 1.76 2yruA6 LYS 34 HE2 -0.01 0.05 0.03 -0.04 2.99 3.03 2yruA6 LYS 34 HE3 -0.00 -0.06 0.05 -0.04 2.99 2.94 2yruA6 LYS 35 H -0.04 0.21 0.21 -0.55 8.42 8.24 2yruA6 LYS 35 HA -0.04 0.18 0.37 -0.75 4.32 4.08 2yruA6 LYS 35 HB2 -0.03 0.03 0.11 -0.04 1.87 1.93 2yruA6 LYS 35 HB3 -0.07 0.12 0.18 -0.04 1.79 1.98 2yruA6 LYS 35 HG2 -0.01 -0.02 -0.11 -0.04 1.46 1.27 2yruA6 LYS 35 HG3 -0.02 0.06 0.01 -0.04 1.46 1.47 2yruA6 LYS 35 HD2 -0.04 0.12 0.13 -0.04 1.69 1.86 2yruA6 LYS 35 HD3 -0.02 -0.26 0.13 -0.04 1.68 1.49 2yruA6 LYS 35 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 2yruA6 LYS 35 HE3 -0.02 0.07 0.03 -0.04 2.99 3.03 2yruA6 GLN 36 H -0.01 0.05 -0.41 -0.55 8.47 7.56 2yruA6 GLN 36 HA 0.00 0.12 0.39 -0.75 4.36 4.11 2yruA6 GLN 36 HB2 -0.00 -0.09 0.11 -0.04 2.15 2.12 2yruA6 GLN 36 HB3 0.00 0.07 0.01 -0.04 2.02 2.06 2yruA6 GLN 36 HG2 -0.01 -0.06 0.03 -0.04 2.40 2.32 2yruA6 GLN 36 HG3 -0.00 0.03 0.04 -0.04 2.39 2.42 2yruA6 GLN 36 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 2yruA6 GLN 36 HE22 -0.00 0.03 -0.00 -0.04 7.69 7.68 2yruA6 VAL 37 H 0.00 0.10 -0.03 -0.55 8.24 7.77 2yruA6 VAL 37 HA 0.01 0.03 0.33 -0.75 4.13 3.75 2yruA6 VAL 37 HB 0.01 0.09 0.01 -0.04 2.12 2.18 2yruA6 VAL 37 HG13 0.01 0.00 0.02 -0.04 0.97 0.96 2yruA6 VAL 37 HG23 0.00 -0.00 0.08 -0.04 0.95 0.98 2yruA6 CYS 38 H 0.01 0.48 -0.85 -0.55 8.50 7.60 2yruA6 CYS 38 HA 0.04 -0.02 0.41 -0.75 4.58 4.26 2yruA6 CYS 38 HB2 0.03 0.06 -0.22 -0.04 2.97 2.80 2yruA6 CYS 38 HB3 0.01 0.12 0.08 -0.04 2.97 3.15 2yruA6 ASP 39 H 0.02 0.77 0.20 -0.55 8.40 8.84 2yruA6 ASP 39 HA 0.03 -0.03 0.40 -0.75 4.63 4.29 2yruA6 ASP 39 HB2 0.02 0.12 0.21 -0.04 2.71 3.02 2yruA6 ASP 39 HB3 0.02 0.01 0.06 -0.04 2.70 2.75 2yruA6 ASP 40 H 0.02 0.37 -0.56 -0.55 8.40 7.69 2yruA6 ASP 40 HA 0.03 0.07 0.46 -0.75 4.63 4.44 2yruA6 ASP 40 HB2 0.02 -0.02 -0.02 -0.04 2.71 2.65 2yruA6 ASP 40 HB3 0.02 0.16 0.11 -0.04 2.70 2.95 2yruA6 ILE 41 H 0.04 0.59 0.02 -0.55 8.25 8.35 2yruA6 ILE 41 HA 0.06 -0.05 0.45 -0.75 4.18 3.89 2yruA6 ILE 41 HB 0.04 0.11 0.26 -0.04 1.89 2.27 2yruA6 ILE 41 HG12 0.03 -0.08 0.09 -0.04 1.49 1.49 2yruA6 ILE 41 HG13 0.03 0.22 0.16 -0.04 1.21 1.59 2yruA6 ILE 41 HG23 0.06 -0.03 -0.11 -0.04 0.93 0.80 2yruA6 ILE 41 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.75 2yruA6 SER 42 H 0.04 0.77 0.02 -0.55 8.46 8.75 2yruA6 SER 42 HA 0.04 -0.05 0.36 -0.75 4.49 4.08 2yruA6 SER 42 HB2 0.02 -0.04 -0.01 -0.04 3.95 3.88 2yruA6 SER 42 HB3 0.04 0.03 0.09 -0.04 3.93 4.04 2yruA6 ARG 43 H 0.04 0.46 -0.29 -0.55 8.46 8.12 2yruA6 ARG 43 HA 0.03 -0.04 0.31 -0.75 4.34 3.89 2yruA6 ARG 43 HB2 0.04 0.21 0.22 -0.04 1.90 2.34 2yruA6 ARG 43 HB3 0.05 -0.01 -0.02 -0.04 1.80 1.78 2yruA6 ARG 43 HG2 0.03 -0.07 0.11 -0.04 1.67 1.70 2yruA6 ARG 43 HG3 0.03 0.05 0.09 -0.04 1.67 1.80 2yruA6 ARG 43 HD2 0.03 -0.03 0.02 -0.04 3.22 3.20 2yruA6 ARG 43 HD3 0.04 0.01 0.01 -0.04 3.22 3.24 2yruA6 ARG 44 H 0.08 0.48 -0.58 -0.55 8.46 7.89 2yruA6 ARG 44 HA 0.16 0.15 0.65 -0.75 4.34 4.55 2yruA6 ARG 44 HB2 0.17 0.07 0.30 -0.04 1.90 2.39 2yruA6 ARG 44 HB3 0.32 -0.17 0.25 -0.04 1.80 2.15 2yruA6 ARG 44 HG2 0.09 0.39 0.23 -0.04 1.67 2.34 2yruA6 ARG 44 HG3 0.11 -0.23 0.17 -0.04 1.67 1.68 2yruA6 ARG 44 HD2 0.10 -0.23 -0.06 -0.04 3.22 2.98 2yruA6 ARG 44 HD3 0.17 0.20 0.07 -0.04 3.22 3.61 2yruA6 LEU 45 H 0.08 0.41 0.19 -0.55 8.37 8.50 2yruA6 LEU 45 HA -0.03 -0.06 0.38 -0.75 4.35 3.90 2yruA6 LEU 45 HB2 0.00 0.06 0.12 -0.04 1.64 1.78 2yruA6 LEU 45 HB3 -0.03 -0.06 0.01 -0.04 1.64 1.52 2yruA6 LEU 45 HG 0.05 0.11 -0.05 -0.04 1.64 1.71 2yruA6 LEU 45 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 2yruA6 LEU 45 HD23 0.10 -0.04 -0.03 -0.04 0.89 0.88 2yruA6 ALA 46 H 0.01 0.70 -0.19 -0.55 8.40 8.37 2yruA6 ALA 46 HA -0.03 -0.05 0.31 -0.75 4.34 3.81 2yruA6 ALA 46 HB3 0.00 0.03 -0.01 -0.04 1.41 1.40 2yruA6 LEU 47 H -0.00 0.52 -0.51 -0.55 8.37 7.83 2yruA6 LEU 47 HA -0.03 0.01 0.69 -0.75 4.35 4.27 2yruA6 LEU 47 HB2 0.06 0.07 0.22 -0.04 1.64 1.95 2yruA6 LEU 47 HB3 0.08 0.09 0.27 -0.04 1.64 2.04 2yruA6 LEU 47 HG 0.05 -0.07 0.06 -0.04 1.64 1.63 2yruA6 LEU 47 HD13 0.17 0.08 0.07 -0.04 0.93 1.21 2yruA6 LEU 47 HD23 0.01 -0.04 -0.18 -0.04 0.89 0.64 2yruA6 LEU 48 H -0.24 0.65 0.20 -0.55 8.37 8.44 2yruA6 LEU 48 HA -1.27 0.04 0.32 -0.75 4.35 2.69 2yruA6 LEU 48 HB2 -1.57 -0.01 0.04 -0.04 1.64 0.06 2yruA6 LEU 48 HB3 -0.37 0.00 0.12 -0.04 1.64 1.36 2yruA6 LEU 48 HG -0.31 -0.01 -0.26 -0.04 1.64 1.02 2yruA6 LEU 48 HD13 -0.92 -0.01 0.01 -0.04 0.93 -0.03 2yruA6 LEU 48 HD23 -0.06 -0.02 -0.05 -0.04 0.89 0.72 2yruA6 ARG 49 H -0.17 0.81 -0.47 -0.55 8.46 8.08 2yruA6 ARG 49 HA -0.09 -0.02 0.48 -0.75 4.34 3.96 2yruA6 ARG 49 HB2 -0.13 -0.05 -0.00 -0.04 1.90 1.68 2yruA6 ARG 49 HB3 -0.09 0.14 0.07 -0.04 1.80 1.89 2yruA6 ARG 49 HG2 -0.06 0.02 -0.35 -0.04 1.67 1.24 2yruA6 ARG 49 HG3 -0.14 -0.10 -0.05 -0.04 1.67 1.34 2yruA6 ARG 49 HD2 -0.10 -0.05 -0.06 -0.04 3.22 2.96 2yruA6 ARG 49 HD3 -0.07 0.05 -0.04 -0.04 3.22 3.11 2yruA6 GLU 50 H -0.06 0.51 0.07 -0.55 8.60 8.58 2yruA6 GLU 50 HA -0.01 -0.07 0.40 -0.75 4.29 3.86 2yruA6 GLU 50 HB2 -0.02 0.09 0.31 -0.04 2.09 2.43 2yruA6 GLU 50 HB3 -0.00 -0.05 0.06 -0.04 1.99 1.96 2yruA6 GLU 50 HG2 -0.01 -0.10 0.12 -0.04 2.34 2.30 2yruA6 GLU 50 HG3 -0.03 0.16 0.26 -0.04 2.34 2.69 2yruA6 GLN 51 H -0.07 0.94 -0.22 -0.55 8.47 8.58 2yruA6 GLN 51 HA 0.00 -0.00 0.36 -0.75 4.36 3.97 2yruA6 GLN 51 HB2 -0.13 0.16 -0.10 -0.04 2.15 2.04 2yruA6 GLN 51 HB3 -0.05 -0.04 -0.17 -0.04 2.02 1.72 2yruA6 GLN 51 HG2 0.02 -0.06 -0.02 -0.04 2.40 2.30 2yruA6 GLN 51 HG3 0.03 0.01 -0.06 -0.04 2.39 2.33 2yruA6 GLN 51 HE21 0.22 -0.01 -0.08 -0.04 6.97 7.06 2yruA6 GLN 51 HE22 0.27 0.18 -0.00 -0.04 7.69 8.10 2yruA6 TRP 52 H 0.08 0.41 -0.31 -0.55 7.97 7.60 2yruA6 TRP 52 HA -0.09 -0.07 0.44 -0.75 4.62 4.15 2yruA6 TRP 52 HB2 -0.21 0.24 0.25 -0.04 3.23 3.47 2yruA6 TRP 52 HB3 -0.13 -0.04 0.32 -0.04 3.23 3.34 2yruA6 TRP 52 HD1 -0.06 0.09 -0.40 -0.04 7.22 6.81 2yruA6 TRP 52 HE1 -0.04 -0.00 -0.09 -0.04 10.20 10.03 2yruA6 TRP 52 HE3 -0.21 0.12 -0.03 -0.04 7.59 7.43 2yruA6 TRP 52 HZ2 -0.03 -0.01 -0.25 -0.04 7.44 7.10 2yruA6 TRP 52 HZ3 -0.04 0.02 -0.03 -0.04 7.13 7.04 2yruA6 TRP 52 HH2 -0.02 -0.01 -0.02 -0.04 7.19 7.10 2yruA6 ALA 53 H 0.17 0.62 0.12 -0.55 8.40 8.75 2yruA6 ALA 53 HA 0.17 -0.03 0.39 -0.75 4.34 4.11 2yruA6 ALA 53 HB3 0.02 -0.00 0.04 -0.04 1.41 1.42 2yruA6 GLY 54 H 0.04 0.59 0.05 -0.55 8.43 8.56 2yruA6 GLY 54 HA2 0.02 -0.07 0.34 -0.51 4.01 3.79 2yruA6 GLY 54 HA3 0.02 0.04 0.32 -0.51 4.01 3.89 2yruA6 GLY 55 H 0.03 0.24 -0.89 -0.55 8.43 7.27 2yruA6 GLY 55 HA2 -0.01 0.02 0.32 -0.51 4.01 3.83 2yruA6 GLY 55 HA3 0.00 0.09 0.72 -0.51 4.01 4.32 2yruA6 LYS 56 H -0.01 0.31 0.08 -0.55 8.42 8.25 2yruA6 LYS 56 HA -0.00 0.13 0.61 -0.75 4.32 4.31 2yruA6 LYS 56 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 2yruA6 LYS 56 HB3 0.02 -0.06 0.07 -0.04 1.79 1.78 2yruA6 LYS 56 HG2 0.02 -0.05 -0.03 -0.04 1.46 1.35 2yruA6 LYS 56 HG3 0.01 0.06 -0.12 -0.04 1.46 1.37 2yruA6 LYS 56 HD2 0.01 -0.07 -0.47 -0.04 1.69 1.11 2yruA6 LYS 56 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 2yruA6 LYS 56 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 2yruA6 LYS 56 HE3 0.01 0.05 -0.01 -0.04 2.99 3.00 2yruA6 LEU 57 H -0.08 0.26 -0.08 -0.55 8.37 7.93 2yruA6 LEU 57 HA -0.05 0.06 0.42 -0.75 4.35 4.02 2yruA6 LEU 57 HB2 -0.35 0.07 -0.02 -0.04 1.64 1.30 2yruA6 LEU 57 HB3 -0.35 -0.14 0.04 -0.04 1.64 1.15 2yruA6 LEU 57 HG -0.10 -0.02 -0.73 -0.04 1.64 0.75 2yruA6 LEU 57 HD13 -0.27 0.01 -0.05 -0.04 0.93 0.58 2yruA6 LEU 57 HD23 0.05 -0.00 -0.18 -0.04 0.89 0.72 2yruA6 SER 58 H -0.22 0.07 0.12 -0.55 8.46 7.89 2yruA6 SER 58 HA -0.10 0.38 0.99 -0.75 4.49 5.00 2yruA6 SER 58 HB2 -0.25 -0.19 0.00 -0.04 3.95 3.48 2yruA6 SER 58 HB3 -0.04 0.07 0.12 -0.04 3.93 4.04 2yruA6 ILE 59 H -0.10 0.27 0.18 -0.55 8.25 8.06 2yruA6 ILE 59 HA -0.16 0.10 0.44 -0.75 4.18 3.80 2yruA6 ILE 59 HB -0.05 0.02 0.20 -0.04 1.89 2.02 2yruA6 ILE 59 HG12 -0.05 0.02 0.07 -0.04 1.49 1.50 2yruA6 ILE 59 HG13 -0.08 0.01 0.06 -0.04 1.21 1.16 2yruA6 ILE 59 HG23 -0.04 0.01 -0.07 -0.04 0.93 0.79 2yruA6 ILE 59 HD13 -0.03 0.03 0.07 -0.04 0.88 0.92 2yruA6 PRO 60 HA -0.06 0.11 0.51 -0.51 4.44 4.49 2yruA6 PRO 60 HB2 0.05 0.05 0.02 -0.04 2.28 2.36 2yruA6 PRO 60 HB3 0.01 0.09 0.09 -0.04 2.02 2.17 2yruA6 PRO 60 HG2 0.08 0.06 -0.00 -0.04 2.03 2.12 2yruA6 PRO 60 HG3 0.03 0.11 0.06 -0.04 2.03 2.18 2yruA6 PRO 60 HD2 -0.10 -0.05 -0.02 -0.04 3.68 3.46 2yruA6 PRO 60 HD3 -0.05 0.17 0.20 -0.04 3.65 3.93 2yruA6 VAL 61 H -0.28 0.29 -0.85 -0.55 8.24 6.85 2yruA6 VAL 61 HA -0.37 0.15 0.66 -0.75 4.13 3.82 2yruA6 VAL 61 HB -0.34 -0.03 0.20 -0.04 2.12 1.91 2yruA6 VAL 61 HG13 -0.16 0.03 -0.04 -0.04 0.97 0.76 2yruA6 VAL 61 HG23 -0.87 0.02 0.03 -0.04 0.95 0.09 2yruA6 LYS 62 H -0.30 0.35 -0.19 -0.55 8.42 7.73 2yruA6 LYS 62 HA -0.52 0.14 0.78 -0.75 4.32 3.97 2yruA6 LYS 62 HB2 -0.22 0.03 -0.01 -0.04 1.87 1.63 2yruA6 LYS 62 HB3 -1.40 -0.03 0.02 -0.04 1.79 0.33 2yruA6 LYS 62 HG2 -0.75 -0.03 -0.04 -0.04 1.46 0.60 2yruA6 LYS 62 HG3 -0.36 0.09 0.29 -0.04 1.46 1.44 2yruA6 LYS 62 HD2 -0.29 0.00 -0.07 -0.04 1.69 1.30 2yruA6 LYS 62 HD3 -0.69 -0.06 -0.06 -0.04 1.68 0.83 2yruA6 LYS 62 HE2 -0.64 -0.07 -0.27 -0.04 2.99 1.96 2yruA6 LYS 62 HE3 -0.36 0.09 -0.23 -0.04 2.99 2.45 2yruA6 LYS 63 H -0.10 0.50 0.10 -0.55 8.42 8.36 2yruA6 LYS 63 HA 0.03 0.05 0.30 -0.75 4.32 3.94 2yruA6 LYS 63 HB2 -0.03 0.06 0.13 -0.04 1.87 1.99 2yruA6 LYS 63 HB3 -0.00 0.03 -0.07 -0.04 1.79 1.71 2yruA6 LYS 63 HG2 0.01 0.01 -0.06 -0.04 1.46 1.38 2yruA6 LYS 63 HG3 0.02 -0.06 -0.10 -0.04 1.46 1.27 2yruA6 LYS 63 HD2 0.00 0.22 -0.18 -0.04 1.69 1.68 2yruA6 LYS 63 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 2yruA6 LYS 63 HE2 -0.02 0.06 -0.07 -0.04 2.99 2.91 2yruA6 LYS 63 HE3 -0.04 0.05 -0.27 -0.04 2.99 2.68 2yruA6 ARG 64 H -0.04 0.17 -0.61 -0.55 8.46 7.43 2yruA6 ARG 64 HA 0.03 0.10 0.47 -0.75 4.34 4.18 2yruA6 ARG 64 HB2 -0.01 0.27 0.09 -0.04 1.90 2.20 2yruA6 ARG 64 HB3 0.04 0.02 -0.14 -0.04 1.80 1.69 2yruA6 ARG 64 HG2 0.05 -0.02 -0.00 -0.04 1.67 1.65 2yruA6 ARG 64 HG3 0.03 -0.03 -0.02 -0.04 1.67 1.61 2yruA6 ARG 64 HD2 0.06 0.16 0.04 -0.04 3.22 3.43 2yruA6 ARG 64 HD3 0.09 -0.02 -0.08 -0.04 3.22 3.18 2yruA6 MET 65 H 0.03 0.13 -0.50 -0.55 8.47 7.59 2yruA6 MET 65 HA 0.17 0.04 0.38 -0.75 4.52 4.36 2yruA6 MET 65 HB2 0.08 0.10 0.34 -0.04 2.15 2.63 2yruA6 MET 65 HB3 0.41 -0.05 0.00 -0.04 2.03 2.36 2yruA6 MET 65 HG2 0.31 -0.06 0.06 -0.04 2.63 2.90 2yruA6 MET 65 HG3 0.26 0.17 0.11 -0.04 2.56 3.06 2yruA6 MET 65 HE3 0.29 -0.02 -0.04 -0.04 2.10 2.29 2yruA6 ALA 66 H 0.19 0.76 -0.04 -0.55 8.40 8.76 2yruA6 ALA 66 HA 0.13 -0.00 0.32 -0.75 4.34 4.03 2yruA6 ALA 66 HB3 0.12 0.05 0.00 -0.04 1.41 1.53 2yruA6 LEU 67 H 0.07 0.28 -0.62 -0.55 8.37 7.55 2yruA6 LEU 67 HA 0.02 0.01 0.32 -0.75 4.35 3.94 2yruA6 LEU 67 HB2 0.05 0.27 0.16 -0.04 1.64 2.08 2yruA6 LEU 67 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.56 2yruA6 LEU 67 HG 0.03 0.33 0.12 -0.04 1.64 2.08 2yruA6 LEU 67 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 2yruA6 LEU 67 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2yruA6 LEU 68 H 0.07 0.47 -0.01 -0.55 8.37 8.36 2yruA6 LEU 68 HA 0.06 -0.06 0.34 -0.75 4.35 3.93 2yruA6 LEU 68 HB2 0.11 0.02 0.18 -0.04 1.64 1.91 2yruA6 LEU 68 HB3 0.12 0.14 0.18 -0.04 1.64 2.04 2yruA6 LEU 68 HG 0.12 -0.13 -0.07 -0.04 1.64 1.52 2yruA6 LEU 68 HD13 0.15 0.00 -0.05 -0.04 0.93 0.99 2yruA6 LEU 68 HD23 0.13 0.01 -0.26 -0.04 0.89 0.73 2yruA6 VAL 69 H 0.08 0.62 -0.36 -0.55 8.24 8.02 2yruA6 VAL 69 HA 0.06 -0.03 0.40 -0.75 4.13 3.80 2yruA6 VAL 69 HB 0.05 0.17 0.21 -0.04 2.12 2.51 2yruA6 VAL 69 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 2yruA6 VAL 69 HG23 0.10 0.06 -0.03 -0.04 0.95 1.04 2yruA6 GLN 70 H -0.01 1.03 0.17 -0.55 8.47 9.11 2yruA6 GLN 70 HA -0.12 -0.04 0.36 -0.75 4.36 3.80 2yruA6 GLN 70 HB2 -0.05 0.16 0.17 -0.04 2.15 2.39 2yruA6 GLN 70 HB3 -0.13 -0.08 0.07 -0.04 2.02 1.84 2yruA6 GLN 70 HG2 -0.02 0.21 0.02 -0.04 2.40 2.56 2yruA6 GLN 70 HG3 -0.04 -0.07 -0.01 -0.04 2.39 2.22 2yruA6 GLN 70 HE21 -0.02 0.00 0.00 -0.04 6.97 6.91 2yruA6 GLN 70 HE22 -0.05 -0.01 -0.00 -0.04 7.69 7.58 2yruA6 GLU 71 H -0.04 0.41 -0.84 -0.55 8.60 7.59 2yruA6 GLU 71 HA -0.11 0.02 0.64 -0.75 4.29 4.08 2yruA6 GLU 71 HB2 -0.01 0.18 0.17 -0.04 2.09 2.38 2yruA6 GLU 71 HB3 -0.06 -0.04 0.16 -0.04 1.99 2.01 2yruA6 GLU 71 HG2 -0.03 0.16 -0.12 -0.04 2.34 2.31 2yruA6 GLU 71 HG3 0.01 -0.10 -0.23 -0.04 2.34 1.99 2yruA6 LEU 72 H -0.04 0.53 0.16 -0.55 8.37 8.47 2yruA6 LEU 72 HA -0.23 -0.02 0.23 -0.75 4.35 3.58 2yruA6 LEU 72 HB2 0.11 0.02 0.10 -0.04 1.64 1.83 2yruA6 LEU 72 HB3 0.07 0.04 0.03 -0.04 1.64 1.74 2yruA6 LEU 72 HG 0.58 -0.00 0.03 -0.04 1.64 2.20 2yruA6 LEU 72 HD13 0.26 -0.02 -0.07 -0.04 0.93 1.06 2yruA6 LEU 72 HD23 0.25 -0.00 -0.10 -0.04 0.89 1.00 2yruA6 LEU 73 H -0.14 0.34 -0.55 -0.55 8.37 7.47 2yruA6 LEU 73 HA -0.06 0.10 0.51 -0.75 4.35 4.15 2yruA6 LEU 73 HB2 -0.23 0.15 0.07 -0.04 1.64 1.59 2yruA6 LEU 73 HB3 -0.14 -0.02 -0.00 -0.04 1.64 1.44 2yruA6 LEU 73 HG -0.06 0.10 -0.14 -0.04 1.64 1.49 2yruA6 LEU 73 HD13 -0.09 -0.01 -0.07 -0.04 0.93 0.72 2yruA6 LEU 73 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 2yruA6 HIS 74 H -0.25 0.26 -0.15 -0.55 8.41 7.73 2yruA6 HIS 74 HA -0.65 0.14 0.61 -0.75 4.63 3.98 2yruA6 HIS 74 HB2 -0.24 0.06 0.23 -0.04 3.26 3.28 2yruA6 HIS 74 HB3 -0.27 -0.05 0.16 -0.04 3.20 2.99 2yruA6 HIS 74 HD2 -0.23 0.07 -0.07 -0.04 6.97 6.70 2yruA6 HIS 74 HE1 -0.07 -0.03 0.01 -0.04 7.75 7.62 2yruA6 HIS 75 H -0.56 0.14 -0.82 -0.55 8.41 6.63 2yruA6 HIS 75 HA -2.01 0.10 0.22 -0.75 4.63 2.18 2yruA6 HIS 75 HB2 -0.32 0.04 0.31 -0.04 3.26 3.25 2yruA6 HIS 75 HB3 -0.26 -0.01 0.15 -0.04 3.20 3.04 2yruA6 HIS 75 HD2 -0.07 0.06 -0.15 -0.04 6.97 6.76 2yruA6 HIS 75 HE1 -0.01 -0.08 -0.01 -0.04 7.75 7.60 2yruA6 GLN 76 H -0.41 0.26 -0.33 -0.55 8.47 7.44 2yruA6 GLN 76 HA -0.26 0.07 0.41 -0.75 4.36 3.83 2yruA6 GLN 76 HB2 -0.14 0.03 0.24 -0.04 2.15 2.25 2yruA6 GLN 76 HB3 -0.07 -0.21 0.14 -0.04 2.02 1.84 2yruA6 GLN 76 HG2 -0.14 0.14 -0.07 -0.04 2.40 2.29 2yruA6 GLN 76 HG3 -0.05 0.02 0.04 -0.04 2.39 2.37 2yruA6 GLN 76 HE21 -0.02 0.01 0.01 -0.04 6.97 6.94 2yruA6 GLN 76 HE22 -0.01 0.01 0.00 -0.04 7.69 7.64 2yruA6 TRP 77 H -0.73 0.79 0.33 -0.55 7.97 7.81 2yruA6 TRP 77 HA 0.05 0.05 0.30 -0.75 4.62 4.27 2yruA6 TRP 77 HB2 0.04 -0.01 0.02 -0.04 3.23 3.24 2yruA6 TRP 77 HB3 0.04 -0.01 0.01 -0.04 3.23 3.23 2yruA6 TRP 77 HD1 0.04 -0.15 0.16 -0.04 7.22 7.23 2yruA6 TRP 77 HE1 0.04 0.03 0.17 -0.04 10.20 10.40 2yruA6 TRP 77 HE3 0.05 -0.12 -0.04 -0.04 7.59 7.44 2yruA6 TRP 77 HZ2 0.01 0.04 0.07 -0.04 7.44 7.52 2yruA6 TRP 77 HZ3 0.06 -0.04 -0.01 -0.04 7.13 7.10 2yruA6 TRP 77 HH2 0.08 0.02 -0.06 -0.04 7.19 7.18 2yruA6 ASP 78 H 0.22 0.20 -0.02 -0.55 8.40 8.25 2yruA6 ASP 78 HA 0.14 0.10 0.30 -0.75 4.63 4.41 2yruA6 ASP 78 HB2 0.09 -0.01 0.10 -0.04 2.71 2.84 2yruA6 ASP 78 HB3 0.06 0.04 -0.09 -0.04 2.70 2.67 2yruA6 ALA 79 H 0.04 0.09 -0.37 -0.55 8.40 7.61 2yruA6 ALA 79 HA 0.04 0.04 0.37 -0.75 4.34 4.04 2yruA6 ALA 79 HB3 0.00 0.05 0.06 -0.04 1.41 1.48 2yruA6 ALA 80 H 0.05 0.63 -0.08 -0.55 8.40 8.46 2yruA6 ALA 80 HA 0.08 -0.10 0.44 -0.75 4.34 4.01 2yruA6 ALA 80 HB3 0.13 0.09 0.11 -0.04 1.41 1.69 2yruA6 ASP 81 H 0.15 0.82 -0.26 -0.55 8.40 8.56 2yruA6 ASP 81 HA 0.28 -0.02 0.37 -0.75 4.63 4.50 2yruA6 ASP 81 HB2 0.16 0.02 0.04 -0.04 2.71 2.90 2yruA6 ASP 81 HB3 0.11 0.19 0.12 -0.04 2.70 3.08 2yruA6 ASP 82 H 0.07 0.53 -0.10 -0.55 8.40 8.37 2yruA6 ASP 82 HA 0.01 0.00 0.40 -0.75 4.63 4.29 2yruA6 ASP 82 HB2 0.04 0.04 0.17 -0.04 2.71 2.92 2yruA6 ASP 82 HB3 0.03 0.05 0.20 -0.04 2.70 2.95 2yruA6 ILE 83 H 0.06 0.70 0.03 -0.55 8.25 8.49 2yruA6 ILE 83 HA 0.04 -0.01 0.43 -0.75 4.18 3.88 2yruA6 ILE 83 HB 0.08 0.05 0.14 -0.04 1.89 2.12 2yruA6 ILE 83 HG12 0.03 -0.02 -0.00 -0.04 1.49 1.46 2yruA6 ILE 83 HG13 0.04 0.03 0.02 -0.04 1.21 1.25 2yruA6 ILE 83 HG23 0.07 -0.03 -0.00 -0.04 0.93 0.92 2yruA6 ILE 83 HD13 0.03 -0.04 -0.25 -0.04 0.88 0.58 2yruA6 HIS 84 H 0.16 0.84 -0.13 -0.55 8.41 8.73 2yruA6 HIS 84 HA 0.04 -0.05 0.34 -0.75 4.63 4.20 2yruA6 HIS 84 HB2 0.05 -0.08 0.06 -0.04 3.26 3.24 2yruA6 HIS 84 HB3 0.04 0.14 0.25 -0.04 3.20 3.59 2yruA6 HIS 84 HD2 0.03 -0.01 0.04 -0.04 6.97 6.98 2yruA6 HIS 84 HE1 -0.06 -0.04 -0.09 -0.04 7.75 7.51 2yruA6 ARG 85 H -0.17 0.59 -0.30 -0.55 8.46 8.03 2yruA6 ARG 85 HA -0.44 0.01 0.40 -0.75 4.34 3.55 2yruA6 ARG 85 HB2 -0.11 0.24 0.23 -0.04 1.90 2.22 2yruA6 ARG 85 HB3 -0.12 -0.06 -0.04 -0.04 1.80 1.54 2yruA6 ARG 85 HG2 -0.39 0.06 0.05 -0.04 1.67 1.35 2yruA6 ARG 85 HG3 -0.11 -0.03 0.01 -0.04 1.67 1.50 2yruA6 ARG 85 HD2 -0.11 -0.01 -0.02 -0.04 3.22 3.03 2yruA6 ARG 85 HD3 -0.24 -0.04 0.01 -0.04 3.22 2.91 2yruA6 SER 86 H -0.04 0.55 0.00 -0.55 8.46 8.43 2yruA6 SER 86 HA -0.02 -0.01 0.34 -0.75 4.49 4.04 2yruA6 SER 86 HB2 0.01 -0.07 0.09 -0.04 3.95 3.94 2yruA6 SER 86 HB3 0.00 0.05 0.16 -0.04 3.93 4.10 2yruA6 LEU 87 H 0.02 0.53 -0.52 -0.55 8.37 7.86 2yruA6 LEU 87 HA 0.16 -0.06 0.53 -0.75 4.35 4.22 2yruA6 LEU 87 HB2 0.09 0.21 0.12 -0.04 1.64 2.02 2yruA6 LEU 87 HB3 0.09 -0.02 0.01 -0.04 1.64 1.68 2yruA6 LEU 87 HG 0.08 -0.00 -0.06 -0.04 1.64 1.61 2yruA6 LEU 87 HD13 0.11 -0.01 -0.19 -0.04 0.93 0.81 2yruA6 LEU 87 HD23 0.04 -0.01 0.09 -0.04 0.89 0.96 2yruA6 MET 88 H -0.05 0.43 -0.09 -0.55 8.47 8.21 2yruA6 MET 88 HA -0.03 0.02 0.28 -0.75 4.52 4.04 2yruA6 MET 88 HB2 -0.17 0.07 0.22 -0.04 2.15 2.23 2yruA6 MET 88 HB3 -0.08 -0.06 0.03 -0.04 2.03 1.88 2yruA6 MET 88 HG2 -0.03 -0.02 0.00 -0.04 2.63 2.55 2yruA6 MET 88 HG3 0.06 0.01 -0.03 -0.04 2.56 2.55 2yruA6 MET 88 HE3 -0.08 -0.02 0.01 -0.04 2.10 1.97 2yruA6 VAL 89 H -0.03 0.24 -0.76 -0.55 8.24 7.14 2yruA6 VAL 89 HA -0.05 0.07 0.52 -0.75 4.13 3.91 2yruA6 VAL 89 HB -0.03 0.23 0.16 -0.04 2.12 2.44 2yruA6 VAL 89 HG13 -0.04 -0.03 -0.06 -0.04 0.97 0.80 2yruA6 VAL 89 HG23 -0.04 -0.02 -0.14 -0.04 0.95 0.70 2yruA6 ASP 90 H -0.06 0.25 -0.05 -0.55 8.40 7.99 2yruA6 ASP 90 HA -0.14 0.18 0.79 -0.75 4.63 4.71 2yruA6 ASP 90 HB2 -0.38 -0.06 0.23 -0.04 2.71 2.46 2yruA6 ASP 90 HB3 -0.54 -0.03 0.04 -0.04 2.70 2.13 2yruA6 HIS 91 H -0.15 0.17 0.14 -0.55 8.41 8.03 2yruA6 HIS 91 HA -0.00 0.03 0.64 -0.75 4.63 4.55 2yruA6 HIS 91 HB2 0.02 0.06 0.27 -0.04 3.26 3.57 2yruA6 HIS 91 HB3 0.02 -0.08 0.15 -0.04 3.20 3.25 2yruA6 HIS 91 HD2 -0.00 0.07 0.12 -0.04 6.97 7.12 2yruA6 HIS 91 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.65 2yruA6 VAL 92 H -0.02 0.56 -0.28 -0.55 8.24 7.95 2yruA6 VAL 92 HA -0.03 0.09 0.54 -0.75 4.13 3.97 2yruA6 VAL 92 HB -0.04 0.26 -0.17 -0.04 2.12 2.14 2yruA6 VAL 92 HG13 -0.03 -0.03 -0.07 -0.04 0.97 0.81 2yruA6 VAL 92 HG23 -0.04 -0.08 0.09 -0.04 0.95 0.88 2yruA6 THR 93 H 0.00 0.14 0.04 -0.55 8.28 7.91 2yruA6 THR 93 HA -0.01 0.10 0.52 -0.75 4.39 4.25 2yruA6 THR 93 HB 0.01 0.00 0.16 -0.04 4.32 4.46 2yruA6 THR 93 HG23 0.03 0.01 -0.14 -0.04 1.22 1.09 2yruA6 GLU 94 H 0.07 0.05 -0.07 -0.55 8.60 8.10 2yruA6 GLU 94 HA 0.14 0.10 0.26 -0.75 4.29 4.03 2yruA6 GLU 94 HB2 0.16 -0.11 0.08 -0.04 2.09 2.19 2yruA6 GLU 94 HB3 0.16 0.03 -0.06 -0.04 1.99 2.08 2yruA6 GLU 94 HG2 0.09 -0.05 0.04 -0.04 2.34 2.38 2yruA6 GLU 94 HG3 0.11 -0.02 0.02 -0.04 2.34 2.42 2yruA6 VAL 95 H 0.05 0.23 -0.40 -0.55 8.24 7.58 2yruA6 VAL 95 HA 0.07 -0.00 0.38 -0.75 4.13 3.83 2yruA6 VAL 95 HB -0.67 -0.14 0.06 -0.04 2.12 1.33 2yruA6 VAL 95 HG13 0.09 -0.05 0.05 -0.04 0.97 1.02 2yruA6 VAL 95 HG23 -0.17 -0.08 -0.08 -0.04 0.95 0.58 2yruA6 SER 96 H -0.16 0.17 -0.62 -0.55 8.46 7.32 2yruA6 SER 96 HA -0.30 -0.18 0.36 -0.75 4.49 3.62 2yruA6 SER 96 HB2 -0.08 -0.15 0.20 -0.04 3.95 3.88 2yruA6 SER 96 HB3 -0.07 0.19 0.41 -0.04 3.93 4.43 2yruA6 GLN 97 H -0.04 0.10 0.17 -0.55 8.47 8.15 2yruA6 GLN 97 HA 0.07 -0.01 0.37 -0.75 4.36 4.03 2yruA6 GLN 97 HB2 0.21 0.37 -0.29 -0.04 2.15 2.39 2yruA6 GLN 97 HB3 0.21 -0.02 0.19 -0.04 2.02 2.36 2yruA6 GLN 97 HG2 0.07 -0.05 0.07 -0.04 2.40 2.45 2yruA6 GLN 97 HG3 0.07 -0.01 -0.09 -0.04 2.39 2.32 2yruA6 GLN 97 HE21 0.05 -0.02 -0.03 -0.04 6.97 6.93 2yruA6 GLN 97 HE22 0.05 -0.00 -0.02 -0.04 7.69 7.68 2yruA6 TRP 98 H -0.20 -0.12 -0.50 -0.55 7.97 6.60 2yruA6 TRP 98 HA 0.02 0.03 0.53 -0.75 4.62 4.45 2yruA6 TRP 98 HB2 0.04 -0.16 0.02 -0.04 3.23 3.08 2yruA6 TRP 98 HB3 0.04 0.24 0.05 -0.04 3.23 3.52 2yruA6 TRP 98 HD1 0.04 0.01 -0.11 -0.04 7.22 7.12 2yruA6 TRP 98 HE1 0.03 0.25 0.10 -0.04 10.20 10.54 2yruA6 TRP 98 HE3 0.05 -0.17 -0.27 -0.04 7.59 7.16 2yruA6 TRP 98 HZ2 0.02 -0.04 -0.01 -0.04 7.44 7.37 2yruA6 TRP 98 HZ3 0.08 -0.06 -0.03 -0.04 7.13 7.07 2yruA6 TRP 98 HH2 0.09 -0.02 0.02 -0.04 7.19 7.23 2yruA6 MET 99 H -1.37 1.04 0.23 -0.55 8.47 7.83 2yruA6 MET 99 HA -0.92 0.02 0.31 -0.75 4.52 3.17 2yruA6 MET 99 HB2 -0.98 0.07 -0.30 -0.04 2.15 0.90 2yruA6 MET 99 HB3 -0.46 -0.12 -0.18 -0.04 2.03 1.23 2yruA6 MET 99 HG2 -0.13 0.02 -0.16 -0.04 2.63 2.33 2yruA6 MET 99 HG3 -0.27 -0.09 -0.12 -0.04 2.56 2.04 2yruA6 MET 99 HE3 -0.28 -0.03 0.04 -0.04 2.10 1.79 2yruA6 VAL 100 H -0.16 -0.05 -0.64 -0.55 8.24 6.84 2yruA6 VAL 100 HA -0.08 0.08 0.34 -0.75 4.13 3.72 2yruA6 VAL 100 HB -0.02 0.04 -0.03 -0.04 2.12 2.07 2yruA6 VAL 100 HG13 -0.05 0.00 -0.01 -0.04 0.97 0.87 2yruA6 VAL 100 HG23 0.01 -0.00 -0.08 -0.04 0.95 0.84 2yruA6 GLY 101 H 0.05 0.31 -0.00 -0.55 8.43 8.24 2yruA6 GLY 101 HA2 0.04 0.00 0.37 -0.51 4.01 3.91 2yruA6 GLY 101 HA3 0.10 0.09 0.38 -0.51 4.01 4.07 2yruA6 VAL 102 H 0.12 0.30 -0.20 -0.55 8.24 7.91 2yruA6 VAL 102 HA 0.09 -0.03 0.33 -0.75 4.13 3.77 2yruA6 VAL 102 HB -0.07 0.20 0.11 -0.04 2.12 2.32 2yruA6 VAL 102 HG13 0.07 -0.01 -0.08 -0.04 0.97 0.90 2yruA6 VAL 102 HG23 0.47 -0.01 -0.04 -0.04 0.95 1.32 2yruA6 LYS 103 H -0.16 0.56 -0.19 -0.55 8.42 8.07 2yruA6 LYS 103 HA -0.22 -0.04 0.34 -0.75 4.32 3.65 2yruA6 LYS 103 HB2 -0.32 -0.03 0.09 -0.04 1.87 1.58 2yruA6 LYS 103 HB3 -0.10 0.24 0.20 -0.04 1.79 2.09 2yruA6 LYS 103 HG2 -0.02 -0.01 -0.14 -0.04 1.46 1.26 2yruA6 LYS 103 HG3 -0.02 -0.06 0.00 -0.04 1.46 1.34 2yruA6 LYS 103 HD2 0.19 -0.01 -0.00 -0.04 1.69 1.83 2yruA6 LYS 103 HD3 0.07 -0.00 -0.02 -0.04 1.68 1.70 2yruA6 LYS 103 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 2yruA6 LYS 103 HE3 0.06 -0.00 -0.02 -0.04 2.99 2.98 2yruA6 ARG 104 H -0.03 0.47 -0.24 -0.55 8.46 8.11 2yruA6 ARG 104 HA -0.02 0.01 0.49 -0.75 4.34 4.07 2yruA6 ARG 104 HB2 -0.00 0.01 0.11 -0.04 1.90 1.98 2yruA6 ARG 104 HB3 0.01 0.02 0.19 -0.04 1.80 1.98 2yruA6 ARG 104 HG2 0.00 -0.03 -0.02 -0.04 1.67 1.58 2yruA6 ARG 104 HG3 -0.01 -0.05 -0.11 -0.04 1.67 1.46 2yruA6 ARG 104 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.15 2yruA6 ARG 104 HD3 -0.01 0.03 0.01 -0.04 3.22 3.20 2yruA6 LEU 105 H 0.02 0.75 0.13 -0.55 8.37 8.72 2yruA6 LEU 105 HA 0.02 -0.05 0.32 -0.75 4.35 3.88 2yruA6 LEU 105 HB2 0.06 -0.03 0.02 -0.04 1.64 1.65 2yruA6 LEU 105 HB3 0.07 0.07 0.11 -0.04 1.64 1.84 2yruA6 LEU 105 HG 0.06 -0.04 -0.06 -0.04 1.64 1.55 2yruA6 LEU 105 HD13 0.06 0.01 -0.03 -0.04 0.93 0.93 2yruA6 LEU 105 HD23 0.09 0.03 -0.05 -0.04 0.89 0.92 2yruA6 ILE 106 H 0.03 0.76 -0.22 -0.55 8.25 8.27 2yruA6 ILE 106 HA 0.14 -0.03 0.34 -0.75 4.18 3.87 2yruA6 ILE 106 HB 0.04 0.16 0.10 -0.04 1.89 2.15 2yruA6 ILE 106 HG12 0.17 -0.07 -0.05 -0.04 1.49 1.50 2yruA6 ILE 106 HG13 0.08 0.08 0.01 -0.04 1.21 1.33 2yruA6 ILE 106 HG23 0.23 -0.02 -0.11 -0.04 0.93 0.99 2yruA6 ILE 106 HD13 0.00 -0.03 -0.24 -0.04 0.88 0.57 2yruA6 ALA 107 H -0.03 0.45 -0.03 -0.55 8.40 8.24 2yruA6 ALA 107 HA -0.14 -0.04 0.36 -0.75 4.34 3.76 2yruA6 ALA 107 HB3 -0.05 0.02 0.15 -0.04 1.41 1.48 2yruA6 GLU 108 H -0.07 0.74 -0.18 -0.55 8.60 8.54 2yruA6 GLU 108 HA -0.11 -0.04 0.34 -0.75 4.29 3.72 2yruA6 GLU 108 HB2 -0.03 0.13 0.15 -0.04 2.09 2.29 2yruA6 GLU 108 HB3 -0.04 -0.05 -0.05 -0.04 1.99 1.81 2yruA6 GLU 108 HG2 -0.03 0.08 -0.09 -0.04 2.34 2.27 2yruA6 GLU 108 HG3 -0.01 -0.09 -0.08 -0.04 2.34 2.12 2yruA6 LYS 109 H -0.10 0.85 0.10 -0.55 8.42 8.71 2yruA6 LYS 109 HA -0.13 -0.05 0.34 -0.75 4.32 3.73 2yruA6 LYS 109 HB2 -0.01 0.08 0.19 -0.04 1.87 2.09 2yruA6 LYS 109 HB3 0.16 -0.00 0.01 -0.04 1.79 1.92 2yruA6 LYS 109 HG2 0.04 -0.01 0.03 -0.04 1.46 1.48 2yruA6 LYS 109 HG3 0.16 -0.08 -0.04 -0.04 1.46 1.46 2yruA6 LYS 109 HD2 0.08 0.03 0.05 -0.04 1.69 1.80 2yruA6 LYS 109 HD3 0.09 -0.07 0.07 -0.04 1.68 1.74 2yruA6 LYS 109 HE2 0.19 -0.07 -0.04 -0.04 2.99 3.03 2yruA6 LYS 109 HE3 0.43 0.08 -0.01 -0.04 2.99 3.44 2yruA6 LYS 110 H -0.82 0.76 -0.05 -0.55 8.42 7.75 2yruA6 LYS 110 HA -2.43 -0.00 0.40 -0.75 4.32 1.54 2yruA6 LYS 110 HB2 -1.61 -0.14 0.08 -0.04 1.87 0.16 2yruA6 LYS 110 HB3 -0.63 0.07 0.12 -0.04 1.79 1.32 2yruA6 LYS 110 HG2 -0.48 0.10 -0.26 -0.04 1.46 0.78 2yruA6 LYS 110 HG3 -1.04 0.01 0.07 -0.04 1.46 0.45 2yruA6 LYS 110 HD2 -0.13 -0.12 -0.02 -0.04 1.69 1.38 2yruA6 LYS 110 HD3 -0.18 0.00 -0.03 -0.04 1.68 1.44 2yruA6 LYS 110 HE2 -0.02 0.08 -0.00 -0.04 2.99 3.01 2yruA6 LYS 110 HE3 0.23 -0.05 0.04 -0.04 2.99 3.16 2yruA6 SER 111 H -0.37 0.88 -0.01 -0.55 8.46 8.41 2yruA6 SER 111 HA -0.20 -0.08 0.25 -0.75 4.49 3.71 2yruA6 SER 111 HB2 -0.18 0.17 0.20 -0.04 3.95 4.10 2yruA6 SER 111 HB3 -0.15 -0.05 0.00 -0.04 3.93 3.69 2yruA6 LEU 112 H -0.25 0.66 -0.13 -0.55 8.37 8.11 2yruA6 LEU 112 HA -0.23 -0.10 0.35 -0.75 4.35 3.62 2yruA6 LEU 112 HB2 -0.17 0.20 0.17 -0.04 1.64 1.81 2yruA6 LEU 112 HB3 -0.22 -0.10 0.04 -0.04 1.64 1.32 2yruA6 LEU 112 HG -0.19 0.24 -0.07 -0.04 1.64 1.58 2yruA6 LEU 112 HD13 -0.06 0.01 -0.16 -0.04 0.93 0.67 2yruA6 LEU 112 HD23 -0.50 -0.03 -0.02 -0.04 0.89 0.30 2yruA6 SER 113 H -0.22 0.48 -0.15 -0.55 8.46 8.03 2yruA6 SER 113 HA -0.04 -0.01 0.73 -0.75 4.49 4.42 2yruA6 SER 113 HB2 0.11 -0.01 0.14 -0.04 3.95 4.15 2yruA6 SER 113 HB3 0.22 -0.01 0.29 -0.04 3.93 4.39 2yruA6 GLY 114 H -0.06 0.26 0.00 -0.55 8.43 8.09 2yruA6 GLY 114 HA2 -0.03 0.17 0.90 -0.51 4.01 4.55 2yruA6 GLY 114 HA3 -0.06 0.00 0.31 -0.51 4.01 3.76 2yruA6 PRO 115 HA -0.00 -0.00 0.54 -0.51 4.44 4.47 2yruA6 PRO 115 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.24 2yruA6 PRO 115 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 2yruA6 PRO 115 HG2 0.04 0.01 0.05 -0.04 2.03 2.09 2yruA6 PRO 115 HG3 0.03 0.02 0.01 -0.04 2.03 2.06 2yruA6 PRO 115 HD2 0.04 0.13 0.16 -0.04 3.68 3.98 2yruA6 PRO 115 HD3 0.04 0.20 -0.42 -0.04 3.65 3.42 2yruA6 SER 116 H 0.00 0.04 0.14 -0.55 8.46 8.09 2yruA6 SER 116 HA 0.00 -0.10 0.40 -0.75 4.49 4.04 2yruA6 SER 116 HB2 0.01 0.06 -0.36 -0.04 3.95 3.62 2yruA6 SER 116 HB3 0.01 0.04 0.11 -0.04 3.93 4.05 2yruA6 SER 117 H -0.00 -0.11 0.07 -0.55 8.46 7.88 2yruA6 SER 117 HA -0.00 0.24 0.77 -0.75 4.49 4.75 2yruA6 SER 117 HB2 -0.01 0.23 -0.29 -0.04 3.95 3.84 2yruA6 SER 117 HB3 -0.01 -0.15 0.05 -0.04 3.93 3.78 2yruA6 GLY 118 H -0.00 0.04 0.09 -0.55 8.43 8.01 2yruA6 GLY 118 HA2 -0.00 0.23 0.56 -0.51 4.01 4.29 2yruA6 GLY 118 HA3 -0.00 0.09 0.17 -0.51 4.01 3.76