============================================================================= 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 9.784 -12.222 9.644 -99.200 -91.000 HIS 32 0.900 2.021 -17.136 8.040 -99.200 -91.000 TRP 52 1.040 2.788 8.869 4.105 -99.200 -91.000 TRP6 52 1.020 0.967 7.489 3.563 -99.200 -91.000 HIS 74 0.900 -13.510 -3.312 7.448 -99.200 -91.000 HIS 75 0.900 -10.147 -9.759 7.197 -99.200 -91.000 TRP 77 1.040 -8.189 -10.370 0.756 -99.200 -91.000 TRP6 77 1.020 -6.767 -9.916 2.569 -99.200 -91.000 HIS 84 0.900 -2.639 -2.351 -7.277 -99.200 -91.000 HIS 91 0.900 -1.951 9.776 -7.617 -99.200 -91.000 TRP 98 1.040 5.709 3.245 -3.415 -99.200 -91.000 TRP6 98 1.020 3.590 2.715 -2.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yruA9 GLY 1 HA2 -0.00 -0.02 0.12 -0.51 4.01 3.60 2yruA9 GLY 1 HA3 -0.00 -0.10 0.17 -0.51 4.01 3.57 2yruA9 SER 2 H -0.00 0.08 -0.09 -0.55 8.46 7.90 2yruA9 SER 2 HA -0.00 0.09 0.42 -0.75 4.49 4.25 2yruA9 SER 2 HB2 -0.00 -0.02 0.02 -0.04 3.95 3.91 2yruA9 SER 2 HB3 -0.00 0.24 -0.04 -0.04 3.93 4.09 2yruA9 SER 3 H -0.00 0.19 0.05 -0.55 8.46 8.15 2yruA9 SER 3 HA -0.00 0.04 0.57 -0.75 4.49 4.34 2yruA9 SER 3 HB2 -0.00 -0.01 0.16 -0.04 3.95 4.06 2yruA9 SER 3 HB3 -0.00 0.09 0.08 -0.04 3.93 4.06 2yruA9 GLY 4 H -0.00 0.16 0.16 -0.55 8.43 8.20 2yruA9 GLY 4 HA2 0.00 0.10 0.41 -0.51 4.01 4.01 2yruA9 GLY 4 HA3 0.00 -0.03 0.39 -0.51 4.01 3.86 2yruA9 SER 5 H 0.00 0.21 0.15 -0.55 8.46 8.27 2yruA9 SER 5 HA 0.00 0.19 0.86 -0.75 4.49 4.79 2yruA9 SER 5 HB2 0.00 0.06 0.01 -0.04 3.95 3.98 2yruA9 SER 5 HB3 0.00 0.06 -0.12 -0.04 3.93 3.83 2yruA9 SER 6 H 0.00 0.19 0.14 -0.55 8.46 8.24 2yruA9 SER 6 HA 0.00 0.19 0.99 -0.75 4.49 4.92 2yruA9 SER 6 HB2 0.00 -0.02 0.04 -0.04 3.95 3.94 2yruA9 SER 6 HB3 0.00 0.12 0.01 -0.04 3.93 4.02 2yruA9 GLY 7 H 0.00 0.13 0.16 -0.55 8.43 8.18 2yruA9 GLY 7 HA2 0.00 0.21 0.85 -0.51 4.01 4.57 2yruA9 GLY 7 HA3 0.00 0.02 0.28 -0.51 4.01 3.80 2yruA9 VAL 8 H 0.00 0.27 0.13 -0.55 8.24 8.09 2yruA9 VAL 8 HA 0.00 0.12 0.68 -0.75 4.13 4.18 2yruA9 VAL 8 HB 0.00 -0.01 0.00 -0.04 2.12 2.07 2yruA9 VAL 8 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.81 2yruA9 VAL 8 HG23 0.00 0.04 -0.22 -0.04 0.95 0.74 2yruA9 ILE 9 H 0.00 0.24 0.00 -0.55 8.25 7.95 2yruA9 ILE 9 HA 0.00 0.15 0.82 -0.75 4.18 4.39 2yruA9 ILE 9 HB 0.00 0.00 0.08 -0.04 1.89 1.93 2yruA9 ILE 9 HG12 0.00 0.05 -0.00 -0.04 1.49 1.50 2yruA9 ILE 9 HG13 0.00 -0.09 -0.69 -0.04 1.21 0.40 2yruA9 ILE 9 HG23 0.00 0.00 -0.07 -0.04 0.93 0.82 2yruA9 ILE 9 HD13 0.00 0.00 -0.06 -0.04 0.88 0.78 2yruA9 GLU 10 H 0.01 0.26 -0.04 -0.55 8.60 8.28 2yruA9 GLU 10 HA 0.01 0.12 0.63 -0.75 4.29 4.29 2yruA9 GLU 10 HB2 0.00 -0.05 -0.13 -0.04 2.09 1.87 2yruA9 GLU 10 HB3 0.01 0.00 -0.04 -0.04 1.99 1.93 2yruA9 GLU 10 HG2 0.00 -0.01 0.07 -0.04 2.34 2.36 2yruA9 GLU 10 HG3 0.00 0.28 0.09 -0.04 2.34 2.67 2yruA9 SER 11 H 0.01 0.23 -0.02 -0.55 8.46 8.13 2yruA9 SER 11 HA 0.01 0.19 0.98 -0.75 4.49 4.92 2yruA9 SER 11 HB2 0.01 0.00 -0.07 -0.04 3.95 3.85 2yruA9 SER 11 HB3 0.01 0.03 0.17 -0.04 3.93 4.10 2yruA9 GLU 12 H 0.02 0.22 -0.21 -0.55 8.60 8.09 2yruA9 GLU 12 HA 0.03 0.04 0.42 -0.75 4.29 4.03 2yruA9 GLU 12 HB2 0.02 0.11 -0.35 -0.04 2.09 1.83 2yruA9 GLU 12 HB3 0.02 -0.02 0.00 -0.04 1.99 1.95 2yruA9 GLU 12 HG2 0.02 0.03 0.12 -0.04 2.34 2.47 2yruA9 GLU 12 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 2yruA9 THR 13 H 0.07 0.28 0.12 -0.55 8.28 8.20 2yruA9 THR 13 HA 0.07 0.16 0.78 -0.75 4.39 4.65 2yruA9 THR 13 HB 0.15 -0.04 -0.13 -0.04 4.32 4.25 2yruA9 THR 13 HG23 0.32 -0.02 -0.15 -0.04 1.22 1.34 2yruA9 LEU 14 H 0.04 0.20 0.14 -0.55 8.37 8.21 2yruA9 LEU 14 HA 0.10 0.30 0.99 -0.75 4.35 4.99 2yruA9 LEU 14 HB2 -0.04 -0.04 0.09 -0.04 1.64 1.61 2yruA9 LEU 14 HB3 -0.03 -0.02 0.10 -0.04 1.64 1.66 2yruA9 LEU 14 HG 0.03 -0.06 -0.32 -0.04 1.64 1.25 2yruA9 LEU 14 HD13 -0.01 0.03 -0.05 -0.04 0.93 0.86 2yruA9 LEU 14 HD23 0.03 0.04 -0.03 -0.04 0.89 0.89 2yruA9 ILE 15 H -0.05 0.31 0.17 -0.55 8.25 8.13 2yruA9 ILE 15 HA -1.61 0.12 0.40 -0.75 4.18 2.34 2yruA9 ILE 15 HB -0.62 0.12 0.09 -0.04 1.89 1.43 2yruA9 ILE 15 HG12 -0.63 -0.03 -0.09 -0.04 1.49 0.70 2yruA9 ILE 15 HG13 -1.78 0.01 0.05 -0.04 1.21 -0.55 2yruA9 ILE 15 HG23 -0.16 -0.02 0.05 -0.04 0.93 0.75 2yruA9 ILE 15 HD13 -0.10 0.05 0.00 -0.04 0.88 0.79 2yruA9 GLU 16 H -0.20 0.14 -0.18 -0.55 8.60 7.82 2yruA9 GLU 16 HA -0.21 0.14 0.48 -0.75 4.29 3.94 2yruA9 GLU 16 HB2 -0.10 -0.01 0.04 -0.04 2.09 1.98 2yruA9 GLU 16 HB3 -0.09 0.09 0.03 -0.04 1.99 1.97 2yruA9 GLU 16 HG2 -0.14 -0.05 -0.04 -0.04 2.34 2.07 2yruA9 GLU 16 HG3 -0.08 0.05 0.01 -0.04 2.34 2.28 2yruA9 ASP 17 H -0.18 0.20 -0.53 -0.55 8.40 7.34 2yruA9 ASP 17 HA -0.09 0.20 0.68 -0.75 4.63 4.66 2yruA9 ASP 17 HB2 -0.05 -0.17 0.20 -0.04 2.71 2.64 2yruA9 ASP 17 HB3 -0.04 0.05 0.01 -0.04 2.70 2.68 2yruA9 VAL 18 H -0.36 0.23 -0.12 -0.55 8.24 7.44 2yruA9 VAL 18 HA -0.11 0.17 0.75 -0.75 4.13 4.19 2yruA9 VAL 18 HB -1.22 0.03 0.06 -0.04 2.12 0.96 2yruA9 VAL 18 HG13 0.12 -0.01 -0.03 -0.04 0.97 1.01 2yruA9 VAL 18 HG23 0.12 -0.04 -0.14 -0.04 0.95 0.85 2yruA9 LEU 19 H -0.35 0.29 -0.08 -0.55 8.37 7.68 2yruA9 LEU 19 HA -0.20 0.09 0.70 -0.75 4.35 4.19 2yruA9 LEU 19 HB2 -0.29 0.11 0.15 -0.04 1.64 1.57 2yruA9 LEU 19 HB3 -0.19 -0.02 -0.02 -0.04 1.64 1.37 2yruA9 LEU 19 HG -0.38 -0.03 -0.03 -0.04 1.64 1.16 2yruA9 LEU 19 HD13 -0.18 -0.01 -0.03 -0.04 0.93 0.66 2yruA9 LEU 19 HD23 -0.64 0.04 -0.20 -0.04 0.89 0.05 2yruA9 ARG 20 H -0.15 0.17 -0.34 -0.55 8.46 7.59 2yruA9 ARG 20 HA -0.07 0.01 0.32 -0.75 4.34 3.85 2yruA9 ARG 20 HB2 -0.08 0.05 0.22 -0.04 1.90 2.04 2yruA9 ARG 20 HB3 -0.05 -0.00 -0.06 -0.04 1.80 1.65 2yruA9 ARG 20 HG2 -0.07 -0.01 0.14 -0.04 1.67 1.69 2yruA9 ARG 20 HG3 -0.05 -0.05 0.06 -0.04 1.67 1.58 2yruA9 ARG 20 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 2yruA9 ARG 20 HD3 -0.04 -0.05 0.07 -0.04 3.22 3.16 2yruA9 PRO 21 HA -0.00 0.13 0.47 -0.51 4.44 4.53 2yruA9 PRO 21 HB2 0.01 0.04 -0.12 -0.04 2.28 2.16 2yruA9 PRO 21 HB3 -0.01 0.07 -0.02 -0.04 2.02 2.02 2yruA9 PRO 21 HG2 -0.03 0.04 -0.02 -0.04 2.03 1.98 2yruA9 PRO 21 HG3 -0.04 0.14 0.03 -0.04 2.03 2.12 2yruA9 PRO 21 HD2 -0.10 -0.15 -1.14 -0.04 3.68 2.25 2yruA9 PRO 21 HD3 -0.07 0.21 -0.15 -0.04 3.65 3.59 2yruA9 LEU 22 H -0.03 0.33 -0.24 -0.55 8.37 7.88 2yruA9 LEU 22 HA 0.04 0.01 0.30 -0.75 4.35 3.95 2yruA9 LEU 22 HB2 -0.07 0.10 0.26 -0.04 1.64 1.89 2yruA9 LEU 22 HB3 -0.01 -0.06 -0.01 -0.04 1.64 1.52 2yruA9 LEU 22 HG 0.05 0.02 0.07 -0.04 1.64 1.73 2yruA9 LEU 22 HD13 0.01 0.02 -0.03 -0.04 0.93 0.90 2yruA9 LEU 22 HD23 0.13 -0.02 0.00 -0.04 0.89 0.96 2yruA9 GLU 23 H -0.04 0.78 -0.45 -0.55 8.60 8.34 2yruA9 GLU 23 HA -0.01 -0.03 0.51 -0.75 4.29 4.01 2yruA9 GLU 23 HB2 -0.05 0.23 0.09 -0.04 2.09 2.32 2yruA9 GLU 23 HB3 -0.04 -0.05 -0.05 -0.04 1.99 1.82 2yruA9 GLU 23 HG2 -0.04 -0.07 -0.00 -0.04 2.34 2.18 2yruA9 GLU 23 HG3 -0.07 0.01 -0.02 -0.04 2.34 2.22 2yruA9 GLN 24 H -0.01 0.45 -0.06 -0.55 8.47 8.31 2yruA9 GLN 24 HA 0.01 -0.03 0.32 -0.75 4.36 3.91 2yruA9 GLN 24 HB2 0.02 0.06 0.20 -0.04 2.15 2.39 2yruA9 GLN 24 HB3 0.03 -0.02 0.03 -0.04 2.02 2.02 2yruA9 GLN 24 HG2 -0.01 0.09 0.17 -0.04 2.40 2.61 2yruA9 GLN 24 HG3 -0.00 -0.08 -0.02 -0.04 2.39 2.25 2yruA9 GLN 24 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 2yruA9 GLN 24 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.63 2yruA9 ALA 25 H 0.04 0.39 -0.71 -0.55 8.40 7.58 2yruA9 ALA 25 HA 0.07 0.11 0.49 -0.75 4.34 4.25 2yruA9 ALA 25 HB3 0.08 0.02 -0.02 -0.04 1.41 1.45 2yruA9 LEU 26 H 0.04 0.37 0.02 -0.55 8.37 8.25 2yruA9 LEU 26 HA 0.06 -0.05 0.39 -0.75 4.35 4.00 2yruA9 LEU 26 HB2 0.03 0.06 0.20 -0.04 1.64 1.89 2yruA9 LEU 26 HB3 0.01 0.06 0.25 -0.04 1.64 1.92 2yruA9 LEU 26 HG 0.04 0.00 -0.13 -0.04 1.64 1.51 2yruA9 LEU 26 HD13 0.05 -0.03 0.01 -0.04 0.93 0.92 2yruA9 LEU 26 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 2yruA9 GLU 27 H 0.01 0.46 -0.02 -0.55 8.60 8.50 2yruA9 GLU 27 HA -0.05 -0.04 0.28 -0.75 4.29 3.73 2yruA9 GLU 27 HB2 -0.04 0.01 -0.02 -0.04 2.09 1.99 2yruA9 GLU 27 HB3 -0.06 -0.05 0.04 -0.04 1.99 1.89 2yruA9 GLU 27 HG2 -0.00 -0.08 -0.05 -0.04 2.34 2.17 2yruA9 GLU 27 HG3 0.03 0.01 -0.15 -0.04 2.34 2.18 2yruA9 ASP 28 H 0.07 0.25 -0.72 -0.55 8.40 7.44 2yruA9 ASP 28 HA 0.14 0.02 0.34 -0.75 4.63 4.37 2yruA9 ASP 28 HB2 0.07 0.15 0.26 -0.04 2.71 3.15 2yruA9 ASP 28 HB3 0.07 -0.04 0.00 -0.04 2.70 2.69 2yruA9 CYS 29 H 0.09 0.71 0.14 -0.55 8.50 8.89 2yruA9 CYS 29 HA 0.10 -0.03 0.40 -0.75 4.58 4.30 2yruA9 CYS 29 HB2 0.06 0.06 0.20 -0.04 2.97 3.25 2yruA9 CYS 29 HB3 0.05 -0.13 -0.00 -0.04 2.97 2.84 2yruA9 HIS 30 H 0.17 0.98 -0.01 -0.55 8.41 9.01 2yruA9 HIS 30 HA 0.01 -0.09 0.30 -0.75 4.63 4.10 2yruA9 HIS 30 HB2 0.01 -0.14 -0.01 -0.04 3.26 3.08 2yruA9 HIS 30 HB3 0.02 0.07 -0.01 -0.04 3.20 3.23 2yruA9 HIS 30 HD2 0.00 -0.07 -0.03 -0.04 6.97 6.82 2yruA9 HIS 30 HE1 -0.01 -0.01 -0.07 -0.04 7.75 7.61 2yruA9 GLY 31 H 0.18 0.46 -0.62 -0.55 8.43 7.91 2yruA9 GLY 31 HA2 -0.19 0.04 0.72 -0.51 4.01 4.07 2yruA9 GLY 31 HA3 0.01 -0.04 0.35 -0.51 4.01 3.82 2yruA9 HIS 32 H -0.01 0.52 -0.42 -0.55 8.41 7.96 2yruA9 HIS 32 HA -0.03 -0.00 0.51 -0.75 4.63 4.36 2yruA9 HIS 32 HB2 -0.00 0.12 -0.02 -0.04 3.26 3.33 2yruA9 HIS 32 HB3 -0.02 -0.13 -0.00 -0.04 3.20 3.00 2yruA9 HIS 32 HD2 -0.02 -0.10 0.08 -0.04 6.97 6.88 2yruA9 HIS 32 HE1 0.01 -0.09 0.04 -0.04 7.75 7.67 2yruA9 THR 33 H 0.09 0.33 0.29 -0.55 8.28 8.44 2yruA9 THR 33 HA 0.01 0.04 0.56 -0.75 4.39 4.25 2yruA9 THR 33 HB 0.03 -0.03 0.04 -0.04 4.32 4.32 2yruA9 THR 33 HG23 -0.00 -0.07 -0.01 -0.04 1.22 1.09 2yruA9 LYS 34 H -0.01 0.08 0.16 -0.55 8.42 8.10 2yruA9 LYS 34 HA -0.02 0.12 0.38 -0.75 4.32 4.04 2yruA9 LYS 34 HB2 -0.01 -0.12 0.12 -0.04 1.87 1.81 2yruA9 LYS 34 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.80 2yruA9 LYS 34 HG2 -0.01 0.12 0.12 -0.04 1.46 1.64 2yruA9 LYS 34 HG3 -0.01 0.01 0.13 -0.04 1.46 1.55 2yruA9 LYS 34 HD2 -0.01 -0.06 0.05 -0.04 1.69 1.63 2yruA9 LYS 34 HD3 -0.01 0.07 0.05 -0.04 1.68 1.74 2yruA9 LYS 34 HE2 -0.01 0.05 0.04 -0.04 2.99 3.03 2yruA9 LYS 34 HE3 -0.01 -0.05 0.03 -0.04 2.99 2.92 2yruA9 LYS 35 H -0.04 0.18 0.20 -0.55 8.42 8.20 2yruA9 LYS 35 HA -0.04 0.17 0.41 -0.75 4.32 4.11 2yruA9 LYS 35 HB2 -0.07 0.14 0.18 -0.04 1.87 2.08 2yruA9 LYS 35 HB3 -0.03 -0.08 0.16 -0.04 1.79 1.81 2yruA9 LYS 35 HG2 -0.02 0.03 -0.00 -0.04 1.46 1.43 2yruA9 LYS 35 HG3 -0.00 -0.06 -0.22 -0.04 1.46 1.14 2yruA9 LYS 35 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 2yruA9 LYS 35 HD3 -0.04 0.03 0.10 -0.04 1.68 1.73 2yruA9 LYS 35 HE2 -0.11 0.05 0.02 -0.04 2.99 2.91 2yruA9 LYS 35 HE3 -0.11 0.04 0.05 -0.04 2.99 2.94 2yruA9 GLN 36 H -0.01 0.10 -0.14 -0.55 8.47 7.88 2yruA9 GLN 36 HA 0.00 0.07 0.29 -0.75 4.36 3.96 2yruA9 GLN 36 HB2 -0.00 -0.05 0.05 -0.04 2.15 2.11 2yruA9 GLN 36 HB3 0.00 0.06 -0.08 -0.04 2.02 1.96 2yruA9 GLN 36 HG2 0.00 -0.00 0.04 -0.04 2.40 2.39 2yruA9 GLN 36 HG3 -0.00 0.03 0.03 -0.04 2.39 2.40 2yruA9 GLN 36 HE21 0.00 0.01 -0.00 -0.04 6.97 6.93 2yruA9 GLN 36 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 2yruA9 VAL 37 H 0.00 0.07 -0.32 -0.55 8.24 7.44 2yruA9 VAL 37 HA 0.01 0.02 0.34 -0.75 4.13 3.74 2yruA9 VAL 37 HB 0.00 0.19 0.06 -0.04 2.12 2.33 2yruA9 VAL 37 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.81 2yruA9 VAL 37 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.92 2yruA9 CYS 38 H 0.01 0.62 -0.15 -0.55 8.50 8.44 2yruA9 CYS 38 HA 0.04 -0.08 0.31 -0.75 4.58 4.10 2yruA9 CYS 38 HB2 0.04 0.07 -0.10 -0.04 2.97 2.94 2yruA9 CYS 38 HB3 0.03 0.14 0.15 -0.04 2.97 3.25 2yruA9 ASP 39 H 0.03 0.90 -0.04 -0.55 8.40 8.73 2yruA9 ASP 39 HA 0.04 -0.07 0.29 -0.75 4.63 4.13 2yruA9 ASP 39 HB2 0.02 0.10 0.06 -0.04 2.71 2.84 2yruA9 ASP 39 HB3 0.02 0.02 -0.06 -0.04 2.70 2.64 2yruA9 ASP 40 H 0.03 0.51 -0.52 -0.55 8.40 7.87 2yruA9 ASP 40 HA 0.03 -0.01 0.47 -0.75 4.63 4.37 2yruA9 ASP 40 HB2 0.02 0.03 0.16 -0.04 2.71 2.89 2yruA9 ASP 40 HB3 0.03 0.00 0.20 -0.04 2.70 2.89 2yruA9 ILE 41 H 0.04 0.57 0.18 -0.55 8.25 8.49 2yruA9 ILE 41 HA 0.07 -0.08 0.40 -0.75 4.18 3.81 2yruA9 ILE 41 HB 0.05 0.05 0.20 -0.04 1.89 2.15 2yruA9 ILE 41 HG12 0.04 -0.01 0.05 -0.04 1.49 1.52 2yruA9 ILE 41 HG13 0.03 0.09 -0.00 -0.04 1.21 1.28 2yruA9 ILE 41 HG23 0.07 -0.03 -0.12 -0.04 0.93 0.80 2yruA9 ILE 41 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.75 2yruA9 SER 42 H 0.05 0.68 -0.01 -0.55 8.46 8.63 2yruA9 SER 42 HA 0.04 -0.06 0.32 -0.75 4.49 4.04 2yruA9 SER 42 HB2 0.03 -0.04 -0.03 -0.04 3.95 3.86 2yruA9 SER 42 HB3 0.04 -0.04 0.01 -0.04 3.93 3.90 2yruA9 ARG 43 H 0.04 0.54 -0.22 -0.55 8.46 8.27 2yruA9 ARG 43 HA 0.04 -0.07 0.37 -0.75 4.34 3.93 2yruA9 ARG 43 HB2 0.04 0.28 0.31 -0.04 1.90 2.50 2yruA9 ARG 43 HB3 0.06 -0.03 0.03 -0.04 1.80 1.81 2yruA9 ARG 43 HG2 0.03 -0.09 0.11 -0.04 1.67 1.69 2yruA9 ARG 43 HG3 0.03 0.05 0.10 -0.04 1.67 1.81 2yruA9 ARG 43 HD2 0.04 0.01 0.03 -0.04 3.22 3.25 2yruA9 ARG 43 HD3 0.04 -0.02 0.02 -0.04 3.22 3.21 2yruA9 ARG 44 H 0.09 0.57 -0.13 -0.55 8.46 8.44 2yruA9 ARG 44 HA 0.18 0.09 0.53 -0.75 4.34 4.37 2yruA9 ARG 44 HB2 0.17 0.13 0.24 -0.04 1.90 2.40 2yruA9 ARG 44 HB3 0.30 -0.12 0.23 -0.04 1.80 2.17 2yruA9 ARG 44 HG2 0.09 0.35 0.13 -0.04 1.67 2.20 2yruA9 ARG 44 HG3 0.10 -0.18 0.06 -0.04 1.67 1.61 2yruA9 ARG 44 HD2 0.11 -0.27 -0.11 -0.04 3.22 2.91 2yruA9 ARG 44 HD3 0.16 0.20 0.04 -0.04 3.22 3.57 2yruA9 LEU 45 H 0.08 0.57 -0.03 -0.55 8.37 8.44 2yruA9 LEU 45 HA 0.01 -0.06 0.44 -0.75 4.35 3.98 2yruA9 LEU 45 HB2 0.01 0.11 0.19 -0.04 1.64 1.92 2yruA9 LEU 45 HB3 -0.02 -0.09 0.01 -0.04 1.64 1.50 2yruA9 LEU 45 HG 0.06 0.11 -0.18 -0.04 1.64 1.59 2yruA9 LEU 45 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.82 2yruA9 LEU 45 HD23 0.12 -0.05 -0.11 -0.04 0.89 0.81 2yruA9 ALA 46 H 0.01 0.63 0.02 -0.55 8.40 8.52 2yruA9 ALA 46 HA -0.03 -0.06 0.34 -0.75 4.34 3.83 2yruA9 ALA 46 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 2yruA9 LEU 47 H 0.03 0.46 -0.38 -0.55 8.37 7.93 2yruA9 LEU 47 HA 0.00 -0.02 0.48 -0.75 4.35 4.06 2yruA9 LEU 47 HB2 0.09 0.07 0.18 -0.04 1.64 1.94 2yruA9 LEU 47 HB3 0.16 0.11 0.13 -0.04 1.64 2.00 2yruA9 LEU 47 HG 0.07 -0.07 0.05 -0.04 1.64 1.65 2yruA9 LEU 47 HD13 0.15 0.07 0.07 -0.04 0.93 1.18 2yruA9 LEU 47 HD23 0.11 -0.02 -0.09 -0.04 0.89 0.85 2yruA9 LEU 48 H -0.14 0.67 0.14 -0.55 8.37 8.50 2yruA9 LEU 48 HA -1.20 0.01 0.36 -0.75 4.35 2.76 2yruA9 LEU 48 HB2 -1.01 -0.02 0.09 -0.04 1.64 0.66 2yruA9 LEU 48 HB3 -0.31 0.07 0.29 -0.04 1.64 1.66 2yruA9 LEU 48 HG -0.35 -0.03 -0.21 -0.04 1.64 1.02 2yruA9 LEU 48 HD13 -1.09 -0.02 -0.03 -0.04 0.93 -0.25 2yruA9 LEU 48 HD23 -0.20 -0.02 -0.04 -0.04 0.89 0.58 2yruA9 ARG 49 H -0.17 0.74 -0.09 -0.55 8.46 8.39 2yruA9 ARG 49 HA -0.10 -0.05 0.39 -0.75 4.34 3.81 2yruA9 ARG 49 HB2 -0.14 -0.03 0.04 -0.04 1.90 1.73 2yruA9 ARG 49 HB3 -0.08 0.14 0.11 -0.04 1.80 1.93 2yruA9 ARG 49 HG2 -0.07 -0.04 -0.27 -0.04 1.67 1.25 2yruA9 ARG 49 HG3 -0.16 -0.08 -0.02 -0.04 1.67 1.37 2yruA9 ARG 49 HD2 -0.10 -0.02 -0.04 -0.04 3.22 3.01 2yruA9 ARG 49 HD3 -0.06 0.06 -0.02 -0.04 3.22 3.16 2yruA9 GLU 50 H -0.05 0.72 0.03 -0.55 8.60 8.75 2yruA9 GLU 50 HA -0.00 -0.07 0.39 -0.75 4.29 3.85 2yruA9 GLU 50 HB2 -0.01 0.12 0.27 -0.04 2.09 2.43 2yruA9 GLU 50 HB3 0.00 -0.05 0.04 -0.04 1.99 1.94 2yruA9 GLU 50 HG2 -0.01 -0.09 0.08 -0.04 2.34 2.29 2yruA9 GLU 50 HG3 -0.02 0.15 0.18 -0.04 2.34 2.61 2yruA9 GLN 51 H -0.05 1.04 -0.14 -0.55 8.47 8.78 2yruA9 GLN 51 HA 0.01 -0.00 0.41 -0.75 4.36 4.03 2yruA9 GLN 51 HB2 -0.11 0.25 0.07 -0.04 2.15 2.32 2yruA9 GLN 51 HB3 -0.03 -0.10 -0.08 -0.04 2.02 1.77 2yruA9 GLN 51 HG2 0.04 -0.07 0.03 -0.04 2.40 2.36 2yruA9 GLN 51 HG3 0.06 0.02 -0.02 -0.04 2.39 2.42 2yruA9 GLN 51 HE21 0.25 -0.04 -0.05 -0.04 6.97 7.09 2yruA9 GLN 51 HE22 0.28 0.20 0.03 -0.04 7.69 8.15 2yruA9 TRP 52 H 0.08 0.64 -0.07 -0.55 7.97 8.06 2yruA9 TRP 52 HA -0.09 -0.08 0.48 -0.75 4.62 4.18 2yruA9 TRP 52 HB2 -0.23 0.09 0.12 -0.04 3.23 3.16 2yruA9 TRP 52 HB3 -0.14 -0.01 0.29 -0.04 3.23 3.32 2yruA9 TRP 52 HD1 -0.06 0.10 -0.41 -0.04 7.22 6.81 2yruA9 TRP 52 HE1 -0.04 -0.04 -0.06 -0.04 10.20 10.02 2yruA9 TRP 52 HE3 -0.23 0.08 -0.07 -0.04 7.59 7.33 2yruA9 TRP 52 HZ2 -0.03 -0.02 -0.31 -0.04 7.44 7.03 2yruA9 TRP 52 HZ3 -0.05 0.01 -0.03 -0.04 7.13 7.02 2yruA9 TRP 52 HH2 -0.02 0.02 -0.02 -0.04 7.19 7.13 2yruA9 ALA 53 H 0.17 0.83 0.17 -0.55 8.40 9.02 2yruA9 ALA 53 HA 0.18 -0.04 0.42 -0.75 4.34 4.15 2yruA9 ALA 53 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 2yruA9 GLY 54 H 0.05 0.67 0.07 -0.55 8.43 8.67 2yruA9 GLY 54 HA2 0.02 -0.08 0.34 -0.51 4.01 3.78 2yruA9 GLY 54 HA3 0.02 0.05 0.32 -0.51 4.01 3.90 2yruA9 GLY 55 H 0.03 0.21 -0.84 -0.55 8.43 7.29 2yruA9 GLY 55 HA2 -0.02 0.04 0.34 -0.51 4.01 3.86 2yruA9 GLY 55 HA3 0.00 0.07 0.76 -0.51 4.01 4.33 2yruA9 LYS 56 H -0.01 0.63 0.24 -0.55 8.42 8.73 2yruA9 LYS 56 HA -0.00 0.16 0.79 -0.75 4.32 4.52 2yruA9 LYS 56 HB2 0.02 0.04 0.14 -0.04 1.87 2.03 2yruA9 LYS 56 HB3 0.03 -0.05 0.01 -0.04 1.79 1.75 2yruA9 LYS 56 HG2 0.01 0.08 -0.16 -0.04 1.46 1.35 2yruA9 LYS 56 HG3 0.02 -0.02 -0.07 -0.04 1.46 1.36 2yruA9 LYS 56 HD2 0.04 -0.01 0.00 -0.04 1.69 1.68 2yruA9 LYS 56 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 2yruA9 LYS 56 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2yruA9 LYS 56 HE3 0.02 0.01 -0.03 -0.04 2.99 2.94 2yruA9 LEU 57 H -0.09 0.22 0.09 -0.55 8.37 8.05 2yruA9 LEU 57 HA -0.05 0.03 0.54 -0.75 4.35 4.12 2yruA9 LEU 57 HB2 -0.45 0.03 0.02 -0.04 1.64 1.20 2yruA9 LEU 57 HB3 -0.30 -0.08 -0.01 -0.04 1.64 1.21 2yruA9 LEU 57 HG -0.08 0.08 -0.45 -0.04 1.64 1.14 2yruA9 LEU 57 HD13 -0.25 0.03 -0.05 -0.04 0.93 0.61 2yruA9 LEU 57 HD23 0.13 0.00 -0.15 -0.04 0.89 0.83 2yruA9 SER 58 H -0.10 0.03 0.15 -0.55 8.46 7.99 2yruA9 SER 58 HA -0.07 0.26 0.52 -0.75 4.49 4.45 2yruA9 SER 58 HB2 -0.06 -0.16 0.02 -0.04 3.95 3.71 2yruA9 SER 58 HB3 0.01 0.03 0.15 -0.04 3.93 4.09 2yruA9 ILE 59 H -0.06 0.22 0.19 -0.55 8.25 8.05 2yruA9 ILE 59 HA -0.14 0.14 0.49 -0.75 4.18 3.92 2yruA9 ILE 59 HB -0.04 0.03 0.20 -0.04 1.89 2.04 2yruA9 ILE 59 HG12 -0.04 0.01 0.06 -0.04 1.49 1.49 2yruA9 ILE 59 HG13 -0.07 0.05 0.06 -0.04 1.21 1.21 2yruA9 ILE 59 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.79 2yruA9 ILE 59 HD13 -0.02 0.02 0.06 -0.04 0.88 0.90 2yruA9 PRO 60 HA -0.05 0.10 0.50 -0.51 4.44 4.48 2yruA9 PRO 60 HB2 0.03 0.07 0.04 -0.04 2.28 2.38 2yruA9 PRO 60 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 2yruA9 PRO 60 HG2 0.11 0.07 0.00 -0.04 2.03 2.17 2yruA9 PRO 60 HG3 0.03 0.11 0.06 -0.04 2.03 2.19 2yruA9 PRO 60 HD2 -0.04 -0.04 0.04 -0.04 3.68 3.60 2yruA9 PRO 60 HD3 -0.02 0.15 0.21 -0.04 3.65 3.94 2yruA9 VAL 61 H -0.22 0.23 -1.00 -0.55 8.24 6.71 2yruA9 VAL 61 HA -0.40 0.16 0.67 -0.75 4.13 3.81 2yruA9 VAL 61 HB -0.28 0.21 0.12 -0.04 2.12 2.13 2yruA9 VAL 61 HG13 -0.17 0.01 -0.07 -0.04 0.97 0.71 2yruA9 VAL 61 HG23 -0.70 -0.00 0.03 -0.04 0.95 0.24 2yruA9 LYS 62 H -0.31 0.35 -0.13 -0.55 8.42 7.77 2yruA9 LYS 62 HA -0.60 0.12 0.65 -0.75 4.32 3.73 2yruA9 LYS 62 HB2 -0.27 0.08 0.08 -0.04 1.87 1.72 2yruA9 LYS 62 HB3 -0.68 -0.06 -0.01 -0.04 1.79 1.00 2yruA9 LYS 62 HG2 -1.85 -0.04 -0.08 -0.04 1.46 -0.54 2yruA9 LYS 62 HG3 -0.63 0.22 0.03 -0.04 1.46 1.03 2yruA9 LYS 62 HD2 -0.30 -0.04 0.01 -0.04 1.69 1.32 2yruA9 LYS 62 HD3 -0.51 -0.06 -0.03 -0.04 1.68 1.04 2yruA9 LYS 62 HE2 -0.67 -0.10 -0.13 -0.04 2.99 2.05 2yruA9 LYS 62 HE3 -0.30 0.06 -0.39 -0.04 2.99 2.33 2yruA9 LYS 63 H -0.10 0.43 0.04 -0.55 8.42 8.22 2yruA9 LYS 63 HA 0.03 0.04 0.34 -0.75 4.32 3.98 2yruA9 LYS 63 HB2 -0.04 0.03 0.14 -0.04 1.87 1.96 2yruA9 LYS 63 HB3 -0.00 0.07 -0.04 -0.04 1.79 1.77 2yruA9 LYS 63 HG2 0.01 0.08 0.07 -0.04 1.46 1.57 2yruA9 LYS 63 HG3 0.02 -0.08 -0.01 -0.04 1.46 1.35 2yruA9 LYS 63 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.59 2yruA9 LYS 63 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 2yruA9 LYS 63 HE2 -0.06 -0.05 0.13 -0.04 2.99 2.97 2yruA9 LYS 63 HE3 -0.04 0.01 0.07 -0.04 2.99 2.98 2yruA9 ARG 64 H -0.06 0.15 -0.61 -0.55 8.46 7.39 2yruA9 ARG 64 HA 0.01 0.10 0.40 -0.75 4.34 4.10 2yruA9 ARG 64 HB2 -0.07 0.29 0.14 -0.04 1.90 2.22 2yruA9 ARG 64 HB3 -0.00 -0.00 -0.10 -0.04 1.80 1.65 2yruA9 ARG 64 HG2 0.02 -0.03 0.00 -0.04 1.67 1.62 2yruA9 ARG 64 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 2yruA9 ARG 64 HD2 0.01 0.17 0.06 -0.04 3.22 3.42 2yruA9 ARG 64 HD3 0.03 -0.04 -0.04 -0.04 3.22 3.14 2yruA9 MET 65 H 0.02 0.28 -0.38 -0.55 8.47 7.84 2yruA9 MET 65 HA 0.16 0.01 0.33 -0.75 4.52 4.26 2yruA9 MET 65 HB2 0.17 0.09 0.27 -0.04 2.15 2.64 2yruA9 MET 65 HB3 0.39 -0.04 -0.01 -0.04 2.03 2.33 2yruA9 MET 65 HG2 0.19 0.14 0.13 -0.04 2.63 3.05 2yruA9 MET 65 HG3 0.35 -0.02 0.04 -0.04 2.56 2.89 2yruA9 MET 65 HE3 0.32 -0.01 -0.06 -0.04 2.10 2.31 2yruA9 ALA 66 H 0.19 0.55 -0.11 -0.55 8.40 8.48 2yruA9 ALA 66 HA 0.10 -0.02 0.30 -0.75 4.34 3.97 2yruA9 ALA 66 HB3 0.09 0.05 0.00 -0.04 1.41 1.51 2yruA9 LEU 67 H 0.06 0.29 -0.72 -0.55 8.37 7.45 2yruA9 LEU 67 HA 0.01 -0.02 0.33 -0.75 4.35 3.92 2yruA9 LEU 67 HB2 0.04 0.09 0.19 -0.04 1.64 1.92 2yruA9 LEU 67 HB3 0.02 -0.08 0.03 -0.04 1.64 1.58 2yruA9 LEU 67 HG 0.03 0.11 0.28 -0.04 1.64 2.03 2yruA9 LEU 67 HD13 0.02 -0.04 0.00 -0.04 0.93 0.87 2yruA9 LEU 67 HD23 0.02 -0.05 -0.01 -0.04 0.89 0.80 2yruA9 LEU 68 H 0.07 0.38 0.07 -0.55 8.37 8.35 2yruA9 LEU 68 HA 0.06 -0.05 0.34 -0.75 4.35 3.95 2yruA9 LEU 68 HB2 0.11 -0.01 0.16 -0.04 1.64 1.87 2yruA9 LEU 68 HB3 0.13 0.12 0.17 -0.04 1.64 2.02 2yruA9 LEU 68 HG 0.12 -0.13 -0.01 -0.04 1.64 1.57 2yruA9 LEU 68 HD13 0.17 -0.04 -0.06 -0.04 0.93 0.96 2yruA9 LEU 68 HD23 0.15 -0.00 -0.23 -0.04 0.89 0.76 2yruA9 VAL 69 H 0.08 0.55 -0.31 -0.55 8.24 8.01 2yruA9 VAL 69 HA 0.05 -0.04 0.34 -0.75 4.13 3.73 2yruA9 VAL 69 HB 0.04 0.12 0.16 -0.04 2.12 2.40 2yruA9 VAL 69 HG13 -0.00 -0.00 -0.12 -0.04 0.97 0.80 2yruA9 VAL 69 HG23 0.09 0.01 -0.05 -0.04 0.95 0.95 2yruA9 GLN 70 H -0.02 1.13 0.15 -0.55 8.47 9.18 2yruA9 GLN 70 HA -0.14 -0.04 0.34 -0.75 4.36 3.77 2yruA9 GLN 70 HB2 -0.07 0.16 0.18 -0.04 2.15 2.38 2yruA9 GLN 70 HB3 -0.17 -0.07 0.01 -0.04 2.02 1.75 2yruA9 GLN 70 HG2 -0.03 0.16 0.01 -0.04 2.40 2.50 2yruA9 GLN 70 HG3 -0.05 -0.06 -0.04 -0.04 2.39 2.19 2yruA9 GLN 70 HE21 -0.10 -0.01 0.01 -0.04 6.97 6.83 2yruA9 GLN 70 HE22 -0.11 -0.00 0.00 -0.04 7.69 7.54 2yruA9 GLU 71 H -0.06 0.59 -0.38 -0.55 8.60 8.20 2yruA9 GLU 71 HA -0.13 -0.01 0.43 -0.75 4.29 3.82 2yruA9 GLU 71 HB2 -0.02 0.14 0.17 -0.04 2.09 2.33 2yruA9 GLU 71 HB3 -0.07 0.02 0.11 -0.04 1.99 2.01 2yruA9 GLU 71 HG2 -0.03 0.25 -0.02 -0.04 2.34 2.50 2yruA9 GLU 71 HG3 0.00 -0.10 -0.22 -0.04 2.34 1.98 2yruA9 LEU 72 H -0.03 0.71 0.08 -0.55 8.37 8.58 2yruA9 LEU 72 HA -0.22 -0.08 0.11 -0.75 4.35 3.40 2yruA9 LEU 72 HB2 0.11 0.02 0.08 -0.04 1.64 1.80 2yruA9 LEU 72 HB3 0.06 0.07 0.03 -0.04 1.64 1.77 2yruA9 LEU 72 HG 0.57 -0.02 -0.02 -0.04 1.64 2.13 2yruA9 LEU 72 HD13 0.23 -0.03 -0.10 -0.04 0.93 1.00 2yruA9 LEU 72 HD23 0.27 0.01 -0.18 -0.04 0.89 0.95 2yruA9 LEU 73 H -0.12 0.54 -0.53 -0.55 8.37 7.71 2yruA9 LEU 73 HA -0.01 0.02 0.39 -0.75 4.35 4.00 2yruA9 LEU 73 HB2 -0.22 0.28 0.16 -0.04 1.64 1.82 2yruA9 LEU 73 HB3 -0.10 -0.05 0.01 -0.04 1.64 1.46 2yruA9 LEU 73 HG -0.04 0.06 -0.11 -0.04 1.64 1.51 2yruA9 LEU 73 HD13 -0.08 -0.03 -0.08 -0.04 0.93 0.70 2yruA9 LEU 73 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 2yruA9 HIS 74 H -0.23 0.42 0.03 -0.55 8.41 8.08 2yruA9 HIS 74 HA -0.56 0.09 0.53 -0.75 4.63 3.93 2yruA9 HIS 74 HB2 -0.23 0.01 0.21 -0.04 3.26 3.22 2yruA9 HIS 74 HB3 -0.27 -0.06 0.16 -0.04 3.20 2.99 2yruA9 HIS 74 HD2 -0.20 0.05 -0.11 -0.04 6.97 6.66 2yruA9 HIS 74 HE1 -0.07 -0.04 -0.01 -0.04 7.75 7.59 2yruA9 HIS 75 H -0.45 0.29 -0.99 -0.55 8.41 6.72 2yruA9 HIS 75 HA -2.01 0.13 0.24 -0.75 4.63 2.25 2yruA9 HIS 75 HB2 -0.33 0.08 0.30 -0.04 3.26 3.26 2yruA9 HIS 75 HB3 -0.31 -0.07 0.14 -0.04 3.20 2.92 2yruA9 HIS 75 HD2 -0.04 -0.06 -0.02 -0.04 6.97 6.81 2yruA9 HIS 75 HE1 0.02 -0.06 0.03 -0.04 7.75 7.70 2yruA9 GLN 76 H -0.40 0.35 -0.52 -0.55 8.47 7.36 2yruA9 GLN 76 HA -0.27 0.10 0.36 -0.75 4.36 3.79 2yruA9 GLN 76 HB2 -0.13 0.01 0.14 -0.04 2.15 2.12 2yruA9 GLN 76 HB3 -0.07 -0.18 0.10 -0.04 2.02 1.82 2yruA9 GLN 76 HG2 -0.14 0.17 -0.11 -0.04 2.40 2.28 2yruA9 GLN 76 HG3 -0.04 0.02 0.01 -0.04 2.39 2.34 2yruA9 GLN 76 HE21 -0.02 0.03 -0.01 -0.04 6.97 6.92 2yruA9 GLN 76 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 2yruA9 TRP 77 H -0.77 0.81 0.31 -0.55 7.97 7.78 2yruA9 TRP 77 HA 0.04 0.04 0.31 -0.75 4.62 4.25 2yruA9 TRP 77 HB2 0.02 -0.01 -0.02 -0.04 3.23 3.18 2yruA9 TRP 77 HB3 0.02 -0.02 -0.01 -0.04 3.23 3.18 2yruA9 TRP 77 HD1 0.03 -0.14 0.11 -0.04 7.22 7.18 2yruA9 TRP 77 HE1 0.03 -0.01 0.07 -0.04 10.20 10.25 2yruA9 TRP 77 HE3 0.04 -0.15 -0.06 -0.04 7.59 7.38 2yruA9 TRP 77 HZ2 -0.07 0.04 0.05 -0.04 7.44 7.42 2yruA9 TRP 77 HZ3 0.05 -0.06 -0.07 -0.04 7.13 7.01 2yruA9 TRP 77 HH2 0.01 0.04 -0.08 -0.04 7.19 7.12 2yruA9 ASP 78 H 0.18 0.19 -0.09 -0.55 8.40 8.14 2yruA9 ASP 78 HA 0.13 0.08 0.29 -0.75 4.63 4.38 2yruA9 ASP 78 HB2 0.08 -0.00 0.06 -0.04 2.71 2.81 2yruA9 ASP 78 HB3 0.06 0.05 -0.13 -0.04 2.70 2.64 2yruA9 ALA 79 H 0.03 0.11 -0.56 -0.55 8.40 7.43 2yruA9 ALA 79 HA 0.04 0.06 0.43 -0.75 4.34 4.12 2yruA9 ALA 79 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 2yruA9 ALA 80 H 0.06 0.59 -0.01 -0.55 8.40 8.49 2yruA9 ALA 80 HA 0.08 -0.07 0.41 -0.75 4.34 4.01 2yruA9 ALA 80 HB3 0.14 0.04 0.11 -0.04 1.41 1.65 2yruA9 ASP 81 H 0.14 0.73 -0.22 -0.55 8.40 8.50 2yruA9 ASP 81 HA 0.22 -0.02 0.31 -0.75 4.63 4.38 2yruA9 ASP 81 HB2 0.11 -0.01 0.05 -0.04 2.71 2.81 2yruA9 ASP 81 HB3 0.12 0.16 0.11 -0.04 2.70 3.05 2yruA9 ASP 82 H 0.10 0.50 -0.08 -0.55 8.40 8.37 2yruA9 ASP 82 HA 0.05 -0.02 0.33 -0.75 4.63 4.23 2yruA9 ASP 82 HB2 0.05 0.11 0.21 -0.04 2.71 3.03 2yruA9 ASP 82 HB3 0.05 0.05 0.20 -0.04 2.70 2.96 2yruA9 ILE 83 H 0.07 0.66 -0.11 -0.55 8.25 8.31 2yruA9 ILE 83 HA 0.04 -0.02 0.41 -0.75 4.18 3.85 2yruA9 ILE 83 HB 0.08 0.08 0.14 -0.04 1.89 2.15 2yruA9 ILE 83 HG12 0.03 -0.02 -0.01 -0.04 1.49 1.45 2yruA9 ILE 83 HG13 0.04 0.02 0.01 -0.04 1.21 1.24 2yruA9 ILE 83 HG23 0.06 -0.05 -0.06 -0.04 0.93 0.84 2yruA9 ILE 83 HD13 0.03 -0.03 -0.33 -0.04 0.88 0.51 2yruA9 HIS 84 H 0.18 1.01 0.09 -0.55 8.41 9.14 2yruA9 HIS 84 HA 0.03 -0.10 0.34 -0.75 4.63 4.16 2yruA9 HIS 84 HB2 0.04 -0.11 0.03 -0.04 3.26 3.19 2yruA9 HIS 84 HB3 0.05 0.21 0.18 -0.04 3.20 3.59 2yruA9 HIS 84 HD2 -0.08 -0.08 -0.12 -0.04 6.97 6.65 2yruA9 HIS 84 HE1 -0.01 0.00 -0.07 -0.04 7.75 7.63 2yruA9 ARG 85 H -0.09 1.04 -0.16 -0.55 8.46 8.70 2yruA9 ARG 85 HA -0.56 -0.04 0.33 -0.75 4.34 3.32 2yruA9 ARG 85 HB2 -0.05 0.28 0.16 -0.04 1.90 2.25 2yruA9 ARG 85 HB3 -0.09 -0.06 -0.05 -0.04 1.80 1.56 2yruA9 ARG 85 HG2 -0.03 -0.00 -0.04 -0.04 1.67 1.55 2yruA9 ARG 85 HG3 0.02 -0.03 -0.07 -0.04 1.67 1.54 2yruA9 ARG 85 HD2 -0.06 0.01 -0.04 -0.04 3.22 3.09 2yruA9 ARG 85 HD3 -0.20 -0.04 -0.02 -0.04 3.22 2.92 2yruA9 SER 86 H -0.04 0.61 0.01 -0.55 8.46 8.48 2yruA9 SER 86 HA -0.02 -0.01 0.40 -0.75 4.49 4.09 2yruA9 SER 86 HB2 0.01 0.16 0.22 -0.04 3.95 4.31 2yruA9 SER 86 HB3 0.02 -0.10 0.06 -0.04 3.93 3.88 2yruA9 LEU 87 H -0.03 0.64 -0.23 -0.55 8.37 8.20 2yruA9 LEU 87 HA 0.14 -0.06 0.54 -0.75 4.35 4.21 2yruA9 LEU 87 HB2 0.01 0.16 0.13 -0.04 1.64 1.90 2yruA9 LEU 87 HB3 0.01 -0.05 0.03 -0.04 1.64 1.58 2yruA9 LEU 87 HG 0.01 0.01 -0.04 -0.04 1.64 1.58 2yruA9 LEU 87 HD13 0.10 -0.02 -0.09 -0.04 0.93 0.87 2yruA9 LEU 87 HD23 -0.16 -0.03 0.14 -0.04 0.89 0.79 2yruA9 MET 88 H -0.16 0.51 -0.18 -0.55 8.47 8.09 2yruA9 MET 88 HA -0.10 0.04 0.42 -0.75 4.52 4.13 2yruA9 MET 88 HB2 -0.21 -0.12 -0.00 -0.04 2.15 1.77 2yruA9 MET 88 HB3 -0.35 0.09 0.11 -0.04 2.03 1.83 2yruA9 MET 88 HG2 -0.12 0.06 -0.18 -0.04 2.63 2.34 2yruA9 MET 88 HG3 -0.10 -0.04 0.12 -0.04 2.56 2.50 2yruA9 MET 88 HE3 -0.06 -0.02 -0.04 -0.04 2.10 1.94 2yruA9 VAL 89 H -0.06 0.22 -0.49 -0.55 8.24 7.37 2yruA9 VAL 89 HA -0.06 0.07 0.57 -0.75 4.13 3.97 2yruA9 VAL 89 HB -0.03 0.09 0.20 -0.04 2.12 2.34 2yruA9 VAL 89 HG13 -0.04 -0.03 -0.06 -0.04 0.97 0.81 2yruA9 VAL 89 HG23 -0.06 -0.06 -0.23 -0.04 0.95 0.56 2yruA9 ASP 90 H -0.02 0.34 -0.03 -0.55 8.40 8.14 2yruA9 ASP 90 HA -0.11 0.20 0.79 -0.75 4.63 4.75 2yruA9 ASP 90 HB2 -0.13 0.03 0.09 -0.04 2.71 2.67 2yruA9 ASP 90 HB3 -0.25 -0.07 0.24 -0.04 2.70 2.57 2yruA9 HIS 91 H 0.00 0.18 0.13 -0.55 8.41 8.18 2yruA9 HIS 91 HA -0.01 0.05 0.60 -0.75 4.63 4.51 2yruA9 HIS 91 HB2 -0.00 0.10 0.38 -0.04 3.26 3.71 2yruA9 HIS 91 HB3 0.01 -0.09 0.24 -0.04 3.20 3.32 2yruA9 HIS 91 HD2 -0.01 0.01 0.05 -0.04 6.97 6.97 2yruA9 HIS 91 HE1 -0.02 0.05 -0.03 -0.04 7.75 7.72 2yruA9 VAL 92 H -0.03 0.80 -0.14 -0.55 8.24 8.31 2yruA9 VAL 92 HA -0.06 0.08 0.63 -0.75 4.13 4.03 2yruA9 VAL 92 HB -0.05 0.30 -0.23 -0.04 2.12 2.09 2yruA9 VAL 92 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.83 2yruA9 VAL 92 HG23 -0.06 -0.05 0.10 -0.04 0.95 0.90 2yruA9 THR 93 H 0.01 0.10 -0.03 -0.55 8.28 7.80 2yruA9 THR 93 HA 0.00 0.20 0.73 -0.75 4.39 4.57 2yruA9 THR 93 HB 0.01 0.04 0.09 -0.04 4.32 4.43 2yruA9 THR 93 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.18 2yruA9 GLU 94 H 0.06 -0.04 -0.39 -0.55 8.60 7.68 2yruA9 GLU 94 HA 0.14 0.30 0.85 -0.75 4.29 4.83 2yruA9 GLU 94 HB2 0.17 -0.09 0.17 -0.04 2.09 2.29 2yruA9 GLU 94 HB3 0.17 0.02 -0.01 -0.04 1.99 2.12 2yruA9 GLU 94 HG2 0.08 -0.07 -0.22 -0.04 2.34 2.10 2yruA9 GLU 94 HG3 0.12 -0.05 0.02 -0.04 2.34 2.39 2yruA9 VAL 95 H 0.07 0.37 0.13 -0.55 8.24 8.27 2yruA9 VAL 95 HA 0.17 0.03 0.39 -0.75 4.13 3.96 2yruA9 VAL 95 HB -0.64 -0.12 0.07 -0.04 2.12 1.40 2yruA9 VAL 95 HG13 0.09 0.02 0.12 -0.04 0.97 1.16 2yruA9 VAL 95 HG23 -0.20 -0.05 -0.10 -0.04 0.95 0.56 2yruA9 SER 96 H -0.16 0.06 -0.60 -0.55 8.46 7.22 2yruA9 SER 96 HA -0.31 -0.14 0.32 -0.75 4.49 3.61 2yruA9 SER 96 HB2 -0.06 -0.12 0.09 -0.04 3.95 3.81 2yruA9 SER 96 HB3 -0.10 0.17 0.15 -0.04 3.93 4.11 2yruA9 GLN 97 H -0.06 0.11 0.12 -0.55 8.47 8.09 2yruA9 GLN 97 HA 0.05 0.01 0.34 -0.75 4.36 4.00 2yruA9 GLN 97 HB2 0.12 0.19 -0.52 -0.04 2.15 1.90 2yruA9 GLN 97 HB3 0.21 0.03 0.14 -0.04 2.02 2.36 2yruA9 GLN 97 HG2 0.06 -0.05 0.08 -0.04 2.40 2.45 2yruA9 GLN 97 HG3 0.06 0.01 -0.04 -0.04 2.39 2.38 2yruA9 GLN 97 HE21 0.09 0.06 -0.02 -0.04 6.97 7.05 2yruA9 GLN 97 HE22 0.08 -0.02 0.00 -0.04 7.69 7.71 2yruA9 TRP 98 H -0.23 -0.11 -0.47 -0.55 7.97 6.61 2yruA9 TRP 98 HA 0.04 0.06 0.60 -0.75 4.62 4.57 2yruA9 TRP 98 HB2 0.05 0.04 0.10 -0.04 3.23 3.38 2yruA9 TRP 98 HB3 0.05 0.15 -0.07 -0.04 3.23 3.32 2yruA9 TRP 98 HD1 0.05 0.08 -0.15 -0.04 7.22 7.15 2yruA9 TRP 98 HE1 0.04 0.10 -0.08 -0.04 10.20 10.23 2yruA9 TRP 98 HE3 0.07 -0.13 -0.37 -0.04 7.59 7.13 2yruA9 TRP 98 HZ2 0.04 -0.05 0.01 -0.04 7.44 7.40 2yruA9 TRP 98 HZ3 0.10 -0.06 -0.04 -0.04 7.13 7.10 2yruA9 TRP 98 HH2 0.11 -0.03 0.01 -0.04 7.19 7.24 2yruA9 MET 99 H -1.56 1.13 0.28 -0.55 8.47 7.77 2yruA9 MET 99 HA -0.92 0.01 0.33 -0.75 4.52 3.19 2yruA9 MET 99 HB2 -1.22 0.07 -0.14 -0.04 2.15 0.82 2yruA9 MET 99 HB3 -0.53 -0.13 -0.22 -0.04 2.03 1.11 2yruA9 MET 99 HG2 -0.12 0.04 -0.21 -0.04 2.63 2.30 2yruA9 MET 99 HG3 -0.09 -0.11 -0.20 -0.04 2.56 2.11 2yruA9 MET 99 HE3 -0.13 -0.02 0.02 -0.04 2.10 1.92 2yruA9 VAL 100 H -0.17 0.01 -0.39 -0.55 8.24 7.14 2yruA9 VAL 100 HA -0.04 0.06 0.28 -0.75 4.13 3.68 2yruA9 VAL 100 HB -0.01 0.06 -0.03 -0.04 2.12 2.09 2yruA9 VAL 100 HG13 -0.05 -0.00 0.00 -0.04 0.97 0.88 2yruA9 VAL 100 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.76 2yruA9 GLY 101 H 0.06 0.50 -0.23 -0.55 8.43 8.21 2yruA9 GLY 101 HA2 0.05 0.00 0.37 -0.51 4.01 3.92 2yruA9 GLY 101 HA3 0.12 0.10 0.33 -0.51 4.01 4.05 2yruA9 VAL 102 H 0.18 0.28 -0.08 -0.55 8.24 8.07 2yruA9 VAL 102 HA 0.12 -0.02 0.35 -0.75 4.13 3.83 2yruA9 VAL 102 HB 0.13 0.12 0.13 -0.04 2.12 2.46 2yruA9 VAL 102 HG13 0.17 -0.02 -0.09 -0.04 0.97 1.00 2yruA9 VAL 102 HG23 0.54 -0.00 -0.03 -0.04 0.95 1.42 2yruA9 LYS 103 H -0.06 0.71 -0.21 -0.55 8.42 8.30 2yruA9 LYS 103 HA -0.37 -0.04 0.29 -0.75 4.32 3.44 2yruA9 LYS 103 HB2 -0.27 -0.05 -0.01 -0.04 1.87 1.51 2yruA9 LYS 103 HB3 -0.09 0.24 0.12 -0.04 1.79 2.02 2yruA9 LYS 103 HG2 -0.09 0.02 -0.20 -0.04 1.46 1.14 2yruA9 LYS 103 HG3 -0.28 -0.06 -0.01 -0.04 1.46 1.07 2yruA9 LYS 103 HD2 0.16 -0.01 -0.06 -0.04 1.69 1.74 2yruA9 LYS 103 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.62 2yruA9 LYS 103 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.89 2yruA9 LYS 103 HE3 0.12 0.00 -0.05 -0.04 2.99 3.03 2yruA9 ARG 104 H -0.03 0.48 -0.22 -0.55 8.46 8.13 2yruA9 ARG 104 HA -0.05 0.00 0.45 -0.75 4.34 4.00 2yruA9 ARG 104 HB2 -0.01 0.01 0.11 -0.04 1.90 1.97 2yruA9 ARG 104 HB3 0.00 0.11 0.18 -0.04 1.80 2.04 2yruA9 ARG 104 HG2 -0.01 -0.04 -0.04 -0.04 1.67 1.55 2yruA9 ARG 104 HG3 -0.02 -0.06 -0.19 -0.04 1.67 1.36 2yruA9 ARG 104 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.13 2yruA9 ARG 104 HD3 -0.03 0.01 0.06 -0.04 3.22 3.21 2yruA9 LEU 105 H 0.02 0.72 0.06 -0.55 8.37 8.62 2yruA9 LEU 105 HA 0.01 -0.06 0.32 -0.75 4.35 3.86 2yruA9 LEU 105 HB2 0.06 -0.01 0.04 -0.04 1.64 1.69 2yruA9 LEU 105 HB3 0.07 0.08 0.15 -0.04 1.64 1.90 2yruA9 LEU 105 HG 0.05 -0.04 -0.05 -0.04 1.64 1.56 2yruA9 LEU 105 HD13 0.06 0.01 -0.06 -0.04 0.93 0.89 2yruA9 LEU 105 HD23 0.10 0.01 -0.08 -0.04 0.89 0.89 2yruA9 ILE 106 H 0.02 0.64 -0.22 -0.55 8.25 8.14 2yruA9 ILE 106 HA 0.15 -0.02 0.30 -0.75 4.18 3.85 2yruA9 ILE 106 HB -0.01 0.20 0.12 -0.04 1.89 2.16 2yruA9 ILE 106 HG12 0.17 -0.07 -0.04 -0.04 1.49 1.51 2yruA9 ILE 106 HG13 0.08 0.06 -0.00 -0.04 1.21 1.31 2yruA9 ILE 106 HG23 0.22 -0.02 -0.11 -0.04 0.93 0.98 2yruA9 ILE 106 HD13 -0.04 -0.02 -0.16 -0.04 0.88 0.61 2yruA9 ALA 107 H -0.07 0.34 -0.06 -0.55 8.40 8.07 2yruA9 ALA 107 HA -0.19 -0.05 0.37 -0.75 4.34 3.71 2yruA9 ALA 107 HB3 -0.08 0.02 0.14 -0.04 1.41 1.44 2yruA9 GLU 108 H -0.10 0.58 -0.11 -0.55 8.60 8.42 2yruA9 GLU 108 HA -0.14 -0.05 0.36 -0.75 4.29 3.71 2yruA9 GLU 108 HB2 -0.06 0.10 0.18 -0.04 2.09 2.27 2yruA9 GLU 108 HB3 -0.06 -0.05 0.01 -0.04 1.99 1.85 2yruA9 GLU 108 HG2 -0.05 0.16 -0.09 -0.04 2.34 2.32 2yruA9 GLU 108 HG3 -0.02 -0.10 -0.06 -0.04 2.34 2.12 2yruA9 LYS 109 H -0.13 0.83 0.11 -0.55 8.42 8.67 2yruA9 LYS 109 HA -0.14 -0.04 0.34 -0.75 4.32 3.73 2yruA9 LYS 109 HB2 -0.02 0.06 0.11 -0.04 1.87 1.99 2yruA9 LYS 109 HB3 0.22 0.00 -0.01 -0.04 1.79 1.95 2yruA9 LYS 109 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 2yruA9 LYS 109 HG3 0.14 -0.09 -0.08 -0.04 1.46 1.39 2yruA9 LYS 109 HD2 0.04 0.03 0.04 -0.04 1.69 1.77 2yruA9 LYS 109 HD3 0.08 -0.05 0.07 -0.04 1.68 1.73 2yruA9 LYS 109 HE2 0.17 -0.07 -0.10 -0.04 2.99 2.95 2yruA9 LYS 109 HE3 0.36 0.06 -0.05 -0.04 2.99 3.32 2yruA9 LYS 110 H -0.91 0.87 -0.15 -0.55 8.42 7.67 2yruA9 LYS 110 HA -2.64 -0.02 0.41 -0.75 4.32 1.32 2yruA9 LYS 110 HB2 -2.02 -0.12 0.07 -0.04 1.87 -0.25 2yruA9 LYS 110 HB3 -0.75 0.14 0.21 -0.04 1.79 1.35 2yruA9 LYS 110 HG2 -0.52 0.05 -0.26 -0.04 1.46 0.68 2yruA9 LYS 110 HG3 -1.12 -0.03 0.02 -0.04 1.46 0.29 2yruA9 LYS 110 HD2 -0.22 -0.08 -0.02 -0.04 1.69 1.33 2yruA9 LYS 110 HD3 -0.23 0.02 -0.00 -0.04 1.68 1.43 2yruA9 LYS 110 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 2yruA9 LYS 110 HE3 0.24 -0.06 0.00 -0.04 2.99 3.14 2yruA9 SER 111 H -0.41 0.81 0.18 -0.55 8.46 8.49 2yruA9 SER 111 HA -0.20 -0.10 0.37 -0.75 4.49 3.80 2yruA9 SER 111 HB2 -0.19 0.11 0.19 -0.04 3.95 4.02 2yruA9 SER 111 HB3 -0.15 -0.01 -0.00 -0.04 3.93 3.73 2yruA9 LEU 112 H -0.26 0.68 -0.19 -0.55 8.37 8.05 2yruA9 LEU 112 HA -0.21 -0.08 0.31 -0.75 4.35 3.62 2yruA9 LEU 112 HB2 -0.20 0.26 0.18 -0.04 1.64 1.84 2yruA9 LEU 112 HB3 -0.26 -0.05 -0.00 -0.04 1.64 1.29 2yruA9 LEU 112 HG -0.19 -0.02 -0.05 -0.04 1.64 1.33 2yruA9 LEU 112 HD13 -0.10 -0.05 -0.28 -0.04 0.93 0.46 2yruA9 LEU 112 HD23 -0.57 -0.00 -0.06 -0.04 0.89 0.22 2yruA9 SER 113 H -0.19 0.45 0.01 -0.55 8.46 8.18 2yruA9 SER 113 HA -0.04 -0.10 0.38 -0.75 4.49 3.98 2yruA9 SER 113 HB2 0.21 -0.07 0.16 -0.04 3.95 4.20 2yruA9 SER 113 HB3 0.02 0.15 0.20 -0.04 3.93 4.27 2yruA9 GLY 114 H -0.10 0.30 -0.17 -0.55 8.43 7.91 2yruA9 GLY 114 HA2 -0.06 0.06 0.40 -0.51 4.01 3.90 2yruA9 GLY 114 HA3 -0.03 0.10 0.96 -0.51 4.01 4.53 2yruA9 PRO 115 HA 0.04 0.12 0.48 -0.51 4.44 4.56 2yruA9 PRO 115 HB2 -0.01 -0.07 0.02 -0.04 2.28 2.18 2yruA9 PRO 115 HB3 -0.02 -0.00 0.05 -0.04 2.02 2.00 2yruA9 PRO 115 HG2 -0.06 -0.01 0.01 -0.04 2.03 1.92 2yruA9 PRO 115 HG3 -0.13 -0.01 -0.03 -0.04 2.03 1.81 2yruA9 PRO 115 HD2 -0.07 0.11 0.21 -0.04 3.68 3.89 2yruA9 PRO 115 HD3 -0.12 0.25 0.21 -0.04 3.65 3.94 2yruA9 SER 116 H 0.03 0.09 -0.03 -0.55 8.46 8.00 2yruA9 SER 116 HA 0.00 0.01 0.38 -0.75 4.49 4.13 2yruA9 SER 116 HB2 0.02 0.11 -0.39 -0.04 3.95 3.64 2yruA9 SER 116 HB3 0.02 -0.05 0.12 -0.04 3.93 3.97 2yruA9 SER 117 H 0.01 0.16 -0.07 -0.55 8.46 8.02 2yruA9 SER 117 HA 0.01 0.09 0.49 -0.75 4.49 4.33 2yruA9 SER 117 HB2 0.03 -0.09 -0.08 -0.04 3.95 3.77 2yruA9 SER 117 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96 2yruA9 GLY 118 H 0.01 0.28 0.01 -0.55 8.43 8.18 2yruA9 GLY 118 HA2 0.01 0.07 0.16 -0.51 4.01 3.74 2yruA9 GLY 118 HA3 0.00 0.25 0.71 -0.51 4.01 4.47