============================================================================= 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. TYR 18 0.840 61.896 31.589 32.644 -99.200 -91.000 TYR 45 0.840 55.758 38.258 39.192 -99.200 -91.000 TRP 53 1.040 53.073 39.626 22.375 -99.200 -91.000 TRP6 53 1.020 51.804 37.700 22.892 -99.200 -91.000 HIS 57 0.900 48.742 37.950 20.003 -99.200 -91.000 TYR 62 0.840 56.879 39.184 29.680 -99.200 -91.000 TYR 66 0.840 69.360 45.578 30.667 -99.200 -91.000 TYR 71 0.840 62.520 52.013 24.567 -99.200 -91.000 TYR 82 0.840 57.509 49.906 13.905 -99.200 -91.000 HIS 94 0.900 70.995 37.975 22.842 -99.200 -91.000 TRP 100 1.040 62.671 51.402 13.810 -99.200 -91.000 TRP6 100 1.020 63.337 53.030 12.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k2yB1 THR 1 HA 0.01 -0.13 0.24 -0.75 4.39 3.75 3k2yB1 THR 1 HB 0.01 -0.03 -0.00 -0.04 4.32 4.26 3k2yB1 THR 1 HG23 0.01 0.01 0.05 -0.04 1.22 1.24 3k2yB1 GLY 2 H 0.01 0.12 0.11 -0.55 8.43 8.12 3k2yB1 GLY 2 HA2 0.01 0.00 0.32 -0.51 4.01 3.83 3k2yB1 GLY 2 HA3 0.02 0.29 0.80 -0.51 4.01 4.61 3k2yB1 ASP 3 H 0.02 -0.02 -0.09 -0.55 8.40 7.76 3k2yB1 ASP 3 HA 0.02 -0.01 0.29 -0.75 4.63 4.18 3k2yB1 ASP 3 HB2 0.00 0.11 -0.12 -0.04 2.71 2.66 3k2yB1 ASP 3 HB3 -0.00 0.02 0.14 -0.04 2.70 2.81 3k2yB1 ALA 4 H 0.05 0.02 -0.00 -0.55 8.40 7.93 3k2yB1 ALA 4 HA 0.06 0.18 0.81 -0.75 4.34 4.65 3k2yB1 ALA 4 HB3 0.06 0.04 -0.08 -0.04 1.41 1.40 3k2yB1 ALA 5 H 0.15 0.23 0.11 -0.55 8.40 8.34 3k2yB1 ALA 5 HA 0.28 0.35 1.08 -0.75 4.34 5.29 3k2yB1 ALA 5 HB3 0.25 -0.01 -0.06 -0.04 1.41 1.55 3k2yB1 VAL 6 H 0.24 0.67 0.26 -0.55 8.24 8.86 3k2yB1 VAL 6 HA 0.11 0.14 0.97 -0.75 4.13 4.59 3k2yB1 VAL 6 HB 0.04 -0.03 0.11 -0.04 2.12 2.20 3k2yB1 VAL 6 HG13 -0.05 0.07 -0.06 -0.04 0.97 0.89 3k2yB1 VAL 6 HG23 0.07 0.00 -0.12 -0.04 0.95 0.86 3k2yB1 ALA 7 H -0.46 0.13 0.15 -0.55 8.40 7.68 3k2yB1 ALA 7 HA -1.69 0.08 0.54 -0.75 4.34 2.52 3k2yB1 ALA 7 HB3 -1.25 -0.00 0.04 -0.04 1.41 0.16 3k2yB1 LEU 8 H -0.57 0.65 0.28 -0.55 8.37 8.19 3k2yB1 LEU 8 HA -0.13 0.19 0.91 -0.75 4.35 4.57 3k2yB1 LEU 8 HB2 -0.13 -0.03 0.07 -0.04 1.64 1.51 3k2yB1 LEU 8 HB3 0.16 -0.04 -0.03 -0.04 1.64 1.69 3k2yB1 LEU 8 HG -0.09 0.03 -0.27 -0.04 1.64 1.27 3k2yB1 LEU 8 HD13 0.11 -0.02 -0.21 -0.04 0.93 0.77 3k2yB1 LEU 8 HD23 0.01 0.02 -0.11 -0.04 0.89 0.77 3k2yB1 ASP 9 H -0.15 0.27 0.28 -0.55 8.40 8.26 3k2yB1 ASP 9 HA -0.08 0.09 0.46 -0.75 4.63 4.34 3k2yB1 ASP 9 HB2 0.06 0.11 -0.40 -0.04 2.71 2.45 3k2yB1 ASP 9 HB3 0.18 0.02 -0.08 -0.04 2.70 2.78 3k2yB1 THR 10 H -0.00 0.15 0.21 -0.55 8.28 8.09 3k2yB1 THR 10 HA -0.05 0.32 1.06 -0.75 4.39 4.97 3k2yB1 THR 10 HB 0.02 -0.03 0.16 -0.04 4.32 4.42 3k2yB1 THR 10 HG23 0.02 -0.00 -0.05 -0.04 1.22 1.14 3k2yB1 VAL 11 H -0.05 0.43 0.41 -0.55 8.24 8.48 3k2yB1 VAL 11 HA -0.01 0.19 0.76 -0.75 4.13 4.31 3k2yB1 VAL 11 HB -0.07 -0.06 0.03 -0.04 2.12 1.98 3k2yB1 VAL 11 HG13 -0.07 0.03 -0.25 -0.04 0.97 0.64 3k2yB1 VAL 11 HG23 -0.13 -0.01 -0.20 -0.04 0.95 0.57 3k2yB1 THR 12 H -0.08 0.17 0.17 -0.55 8.28 8.00 3k2yB1 THR 12 HA -0.06 0.24 1.17 -0.75 4.39 4.99 3k2yB1 THR 12 HB 0.05 -0.08 0.14 -0.04 4.32 4.39 3k2yB1 THR 12 HG23 0.06 0.02 -0.14 -0.04 1.22 1.11 3k2yB1 VAL 13 H -0.10 0.61 0.21 -0.55 8.24 8.40 3k2yB1 VAL 13 HA -0.03 0.21 0.71 -0.75 4.13 4.27 3k2yB1 VAL 13 HB -0.09 -0.02 0.02 -0.04 2.12 1.99 3k2yB1 VAL 13 HG13 -0.07 0.01 -0.39 -0.04 0.97 0.48 3k2yB1 VAL 13 HG23 -0.07 -0.01 -0.30 -0.04 0.95 0.53 3k2yB1 VAL 14 H 0.03 0.53 0.31 -0.55 8.24 8.57 3k2yB1 VAL 14 HA 0.02 0.23 0.96 -0.75 4.13 4.59 3k2yB1 VAL 14 HB 0.07 -0.09 0.17 -0.04 2.12 2.23 3k2yB1 VAL 14 HG13 0.08 0.03 -0.11 -0.04 0.97 0.93 3k2yB1 VAL 14 HG23 0.08 0.02 -0.15 -0.04 0.95 0.86 3k2yB1 GLY 15 H 0.02 0.17 0.19 -0.55 8.43 8.27 3k2yB1 GLY 15 HA2 0.05 0.04 0.36 -0.51 4.01 3.94 3k2yB1 GLY 15 HA3 0.17 0.11 0.48 -0.51 4.01 4.26 3k2yB1 GLU 16 H -0.04 0.14 -0.24 -0.55 8.60 7.91 3k2yB1 GLU 16 HA -0.07 0.27 0.38 -0.75 4.29 4.13 3k2yB1 GLU 16 HB2 -0.07 -0.00 0.10 -0.04 2.09 2.08 3k2yB1 GLU 16 HB3 -0.07 0.01 0.02 -0.04 1.99 1.91 3k2yB1 GLU 16 HG2 -0.06 -0.04 -0.07 -0.04 2.34 2.12 3k2yB1 GLU 16 HG3 -0.08 0.34 0.02 -0.04 2.34 2.58 3k2yB1 ARG 17 H -0.21 0.01 -0.27 -0.55 8.46 7.44 3k2yB1 ARG 17 HA -0.15 0.09 0.34 -0.75 4.34 3.86 3k2yB1 ARG 17 HB2 -0.24 0.04 0.08 -0.04 1.90 1.74 3k2yB1 ARG 17 HB3 -0.66 -0.07 -0.01 -0.04 1.80 1.03 3k2yB1 ARG 17 HG2 -0.35 0.02 -0.12 -0.04 1.67 1.17 3k2yB1 ARG 17 HG3 -0.16 0.02 0.06 -0.04 1.67 1.55 3k2yB1 ARG 17 HD2 -0.12 0.01 -0.01 -0.04 3.22 3.05 3k2yB1 ARG 17 HD3 -0.14 0.03 0.01 -0.04 3.22 3.07 3k2yB1 TYR 18 H -0.17 0.48 -0.46 -0.55 8.29 7.60 3k2yB1 TYR 18 HA -0.00 0.16 0.78 -0.75 4.56 4.75 3k2yB1 TYR 18 HB2 0.01 0.07 0.03 -0.04 3.06 3.14 3k2yB1 TYR 18 HB3 0.00 -0.03 0.13 -0.04 2.98 3.04 3k2yB1 TYR 18 HD2 -0.01 0.05 -0.02 -0.04 7.15 7.12 3k2yB1 TYR 18 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 3k2yB1 VAL 19 H -0.01 0.54 -0.21 -0.55 8.24 8.01 3k2yB1 VAL 19 HA 0.02 0.06 0.77 -0.75 4.13 4.23 3k2yB1 VAL 19 HB -0.08 0.10 0.05 -0.04 2.12 2.15 3k2yB1 VAL 19 HG13 -0.17 0.09 -0.28 -0.04 0.97 0.57 3k2yB1 VAL 19 HG23 -0.05 0.00 -0.30 -0.04 0.95 0.55 3k2yB1 ASP 20 H 0.00 0.12 0.12 -0.55 8.40 8.09 3k2yB1 ASP 20 HA 0.01 0.00 0.36 -0.75 4.63 4.24 3k2yB1 ASP 20 HB2 0.01 0.01 0.07 -0.04 2.71 2.76 3k2yB1 ASP 20 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 3k2yB1 ASP 21 H -0.01 0.10 0.19 -0.55 8.40 8.14 3k2yB1 ASP 21 HA -0.01 -0.07 0.38 -0.75 4.63 4.18 3k2yB1 ASP 21 HB2 -0.01 0.07 -0.34 -0.04 2.71 2.39 3k2yB1 ASP 21 HB3 -0.01 -0.02 0.23 -0.04 2.70 2.86 3k2yB1 ILE 22 H -0.03 0.24 -0.13 -0.55 8.25 7.78 3k2yB1 ILE 22 HA -0.07 0.19 0.41 -0.75 4.18 3.95 3k2yB1 ILE 22 HB -0.06 0.25 0.11 -0.04 1.89 2.15 3k2yB1 ILE 22 HG12 -0.07 -0.05 -0.11 -0.04 1.49 1.22 3k2yB1 ILE 22 HG13 -0.06 -0.10 -0.20 -0.04 1.21 0.82 3k2yB1 ILE 22 HG23 -0.04 -0.04 -0.02 -0.04 0.93 0.79 3k2yB1 ILE 22 HD13 -0.09 -0.00 0.10 -0.04 0.88 0.84 3k2yB1 VAL 23 H -0.03 0.03 -0.12 -0.55 8.24 7.58 3k2yB1 VAL 23 HA -0.03 0.15 0.39 -0.75 4.13 3.88 3k2yB1 VAL 23 HB -0.01 -0.12 0.11 -0.04 2.12 2.06 3k2yB1 VAL 23 HG13 -0.01 0.03 -0.10 -0.04 0.97 0.84 3k2yB1 VAL 23 HG23 -0.02 0.02 0.04 -0.04 0.95 0.95 3k2yB1 ALA 24 H -0.02 0.06 -0.09 -0.55 8.40 7.81 3k2yB1 ALA 24 HA -0.01 0.06 0.34 -0.75 4.34 3.97 3k2yB1 ALA 24 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 3k2yB1 THR 25 H -0.03 0.30 -0.45 -0.55 8.28 7.55 3k2yB1 THR 25 HA -0.02 -0.01 0.33 -0.75 4.39 3.94 3k2yB1 THR 25 HB -0.06 0.10 0.12 -0.04 4.32 4.44 3k2yB1 THR 25 HG23 -0.08 0.02 -0.33 -0.04 1.22 0.79 3k2yB1 LEU 26 H -0.04 0.54 -0.17 -0.55 8.37 8.16 3k2yB1 LEU 26 HA -0.03 0.01 0.37 -0.75 4.35 3.94 3k2yB1 LEU 26 HB2 -0.03 0.14 0.15 -0.04 1.64 1.86 3k2yB1 LEU 26 HB3 -0.02 -0.13 0.05 -0.04 1.64 1.50 3k2yB1 LEU 26 HG -0.05 0.23 0.08 -0.04 1.64 1.85 3k2yB1 LEU 26 HD13 -0.03 -0.04 -0.05 -0.04 0.93 0.77 3k2yB1 LEU 26 HD23 -0.05 -0.03 -0.09 -0.04 0.89 0.68 3k2yB1 THR 27 H -0.02 0.38 -0.48 -0.55 8.28 7.62 3k2yB1 THR 27 HA -0.01 0.09 0.63 -0.75 4.39 4.35 3k2yB1 THR 27 HB -0.01 -0.07 0.13 -0.04 4.32 4.34 3k2yB1 THR 27 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.20 3k2yB1 THR 28 H -0.01 0.46 -0.35 -0.55 8.28 7.83 3k2yB1 THR 28 HA -0.00 0.12 0.71 -0.75 4.39 4.46 3k2yB1 THR 28 HB 0.01 -0.10 0.19 -0.04 4.32 4.38 3k2yB1 THR 28 HG23 0.00 0.04 -0.02 -0.04 1.22 1.20 3k2yB1 LEU 29 H -0.01 0.38 -0.51 -0.55 8.37 7.68 3k2yB1 LEU 29 HA -0.00 0.05 0.50 -0.75 4.35 4.14 3k2yB1 LEU 29 HB2 -0.00 -0.05 0.02 -0.04 1.64 1.56 3k2yB1 LEU 29 HB3 -0.00 0.05 -0.05 -0.04 1.64 1.60 3k2yB1 LEU 29 HG -0.02 0.09 -0.17 -0.04 1.64 1.50 3k2yB1 LEU 29 HD13 -0.02 0.01 -0.17 -0.04 0.93 0.72 3k2yB1 LEU 29 HD23 -0.02 -0.04 -0.16 -0.04 0.89 0.63 3k2yB1 ARG 30 H -0.00 0.22 0.15 -0.55 8.46 8.27 3k2yB1 ARG 30 HA -0.00 0.14 0.64 -0.75 4.34 4.36 3k2yB1 ARG 30 HB2 -0.00 0.02 -0.06 -0.04 1.90 1.82 3k2yB1 ARG 30 HB3 0.00 -0.06 0.12 -0.04 1.80 1.82 3k2yB1 ARG 30 HG2 -0.00 0.03 0.04 -0.04 1.67 1.70 3k2yB1 ARG 30 HG3 -0.00 0.00 -0.74 -0.04 1.67 0.89 3k2yB1 ARG 30 HD2 -0.00 -0.01 -0.09 -0.04 3.22 3.07 3k2yB1 ARG 30 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 3k2yB1 VAL 31 H 0.00 0.11 0.10 -0.55 8.24 7.90 3k2yB1 VAL 31 HA 0.01 -0.00 0.19 -0.75 4.13 3.57 3k2yB1 VAL 31 HB 0.01 -0.02 0.08 -0.04 2.12 2.14 3k2yB1 VAL 31 HG13 0.02 0.04 -0.04 -0.04 0.97 0.95 3k2yB1 VAL 31 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.90 3k2yB1 GLY 32 H 0.02 0.75 0.28 -0.55 8.43 8.93 3k2yB1 GLY 32 HA2 0.01 0.02 0.37 -0.51 4.01 3.90 3k2yB1 GLY 32 HA3 0.01 0.04 0.49 -0.51 4.01 4.04 3k2yB1 MET 33 H 0.01 0.20 -0.13 -0.55 8.47 8.00 3k2yB1 MET 33 HA -0.01 0.16 0.78 -0.75 4.52 4.69 3k2yB1 MET 33 HB2 -0.00 0.10 0.05 -0.04 2.15 2.25 3k2yB1 MET 33 HB3 0.00 -0.05 0.07 -0.04 2.03 2.01 3k2yB1 MET 33 HG2 0.00 0.03 0.20 -0.04 2.63 2.82 3k2yB1 MET 33 HG3 -0.01 0.02 0.14 -0.04 2.56 2.67 3k2yB1 MET 33 HE3 -0.00 0.02 -0.03 -0.04 2.10 2.04 3k2yB1 ALA 34 H 0.00 0.13 0.23 -0.55 8.40 8.22 3k2yB1 ALA 34 HA 0.06 0.32 1.17 -0.75 4.34 5.14 3k2yB1 ALA 34 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 3k2yB1 VAL 35 H 0.11 0.77 0.40 -0.55 8.24 8.98 3k2yB1 VAL 35 HA 0.07 0.08 0.89 -0.75 4.13 4.41 3k2yB1 VAL 35 HB 0.06 0.20 0.03 -0.04 2.12 2.37 3k2yB1 VAL 35 HG13 0.02 -0.03 -0.33 -0.04 0.97 0.60 3k2yB1 VAL 35 HG23 0.05 -0.03 -0.28 -0.04 0.95 0.65 3k2yB1 LEU 36 H 0.15 0.85 0.28 -0.55 8.37 9.11 3k2yB1 LEU 36 HA 0.14 0.16 1.01 -0.75 4.35 4.91 3k2yB1 LEU 36 HB2 0.17 -0.02 -0.03 -0.04 1.64 1.71 3k2yB1 LEU 36 HB3 0.08 0.05 0.08 -0.04 1.64 1.82 3k2yB1 LEU 36 HG 0.08 -0.05 -0.21 -0.04 1.64 1.41 3k2yB1 LEU 36 HD13 0.03 0.02 -0.03 -0.04 0.93 0.90 3k2yB1 LEU 36 HD23 0.03 0.03 -0.09 -0.04 0.89 0.82 3k2yB1 LEU 37 H 0.11 0.35 0.26 -0.55 8.37 8.54 3k2yB1 LEU 37 HA 0.19 0.27 1.00 -0.75 4.35 5.05 3k2yB1 LEU 37 HB2 0.08 0.07 -0.03 -0.04 1.64 1.72 3k2yB1 LEU 37 HB3 0.07 0.01 -0.08 -0.04 1.64 1.60 3k2yB1 LEU 37 HG 0.07 -0.09 -0.46 -0.04 1.64 1.11 3k2yB1 LEU 37 HD13 -0.04 -0.01 -0.25 -0.04 0.93 0.59 3k2yB1 LEU 37 HD23 0.03 0.04 -0.21 -0.04 0.89 0.71 3k2yB1 GLN 38 H 0.18 0.57 0.28 -0.55 8.47 8.96 3k2yB1 GLN 38 HA 0.03 0.16 0.84 -0.75 4.36 4.64 3k2yB1 GLN 38 HB2 -0.06 0.05 0.10 -0.04 2.15 2.20 3k2yB1 GLN 38 HB3 -0.12 0.02 -0.15 -0.04 2.02 1.72 3k2yB1 GLN 38 HG2 0.17 -0.04 -0.08 -0.04 2.40 2.40 3k2yB1 GLN 38 HG3 0.12 0.04 -0.18 -0.04 2.39 2.33 3k2yB1 GLN 38 HE21 -0.41 -0.01 -0.07 -0.04 6.97 6.44 3k2yB1 GLN 38 HE22 0.04 0.02 -0.09 -0.04 7.69 7.61 3k2yB1 ARG 39 H 0.04 0.15 0.17 -0.55 8.46 8.26 3k2yB1 ARG 39 HA 0.09 0.18 0.67 -0.75 4.34 4.53 3k2yB1 ARG 39 HB2 0.04 0.01 0.12 -0.04 1.90 2.03 3k2yB1 ARG 39 HB3 0.06 -0.06 0.06 -0.04 1.80 1.81 3k2yB1 ARG 39 HG2 0.06 -0.04 -0.02 -0.04 1.67 1.63 3k2yB1 ARG 39 HG3 0.05 0.05 -0.01 -0.04 1.67 1.71 3k2yB1 ARG 39 HD2 0.08 0.15 -0.02 -0.04 3.22 3.39 3k2yB1 ARG 39 HD3 0.07 -0.02 -0.04 -0.04 3.22 3.20 3k2yB1 GLU 40 H 0.11 0.50 0.04 -0.55 8.60 8.70 3k2yB1 GLU 40 HA 0.10 0.19 0.72 -0.75 4.29 4.54 3k2yB1 GLU 40 HB2 0.23 0.02 -0.14 -0.04 2.09 2.15 3k2yB1 GLU 40 HB3 0.21 -0.06 0.06 -0.04 1.99 2.15 3k2yB1 GLU 40 HG2 0.12 -0.08 0.02 -0.04 2.34 2.36 3k2yB1 GLU 40 HG3 0.13 0.09 -0.00 -0.04 2.34 2.52 3k2yB1 SER 41 H 0.05 0.14 -0.16 -0.55 8.46 7.94 3k2yB1 SER 41 HA 0.04 0.06 0.46 -0.75 4.49 4.29 3k2yB1 SER 41 HB2 0.02 0.02 0.01 -0.04 3.95 3.96 3k2yB1 SER 41 HB3 0.02 0.03 0.07 -0.04 3.93 4.01 3k2yB1 GLY 42 H 0.01 0.14 0.21 -0.55 8.43 8.25 3k2yB1 GLY 42 HA2 -0.01 0.01 0.30 -0.51 4.01 3.80 3k2yB1 GLY 42 HA3 -0.00 0.11 0.48 -0.51 4.01 4.09 3k2yB1 ASN 43 H 0.02 0.30 -0.13 -0.55 8.53 8.16 3k2yB1 ASN 43 HA -0.05 0.00 0.41 -0.75 4.76 4.37 3k2yB1 ASN 43 HB2 0.06 0.26 0.20 -0.04 2.88 3.36 3k2yB1 ASN 43 HB3 0.03 0.36 0.28 -0.04 2.79 3.41 3k2yB1 ASN 43 HD21 0.08 -0.02 0.01 -0.04 7.03 7.06 3k2yB1 ASN 43 HD22 0.11 0.10 0.03 -0.04 7.74 7.94 3k2yB1 GLN 44 H -0.31 0.13 0.21 -0.55 8.47 7.96 3k2yB1 GLN 44 HA -0.16 0.15 0.38 -0.75 4.36 3.97 3k2yB1 GLN 44 HB2 -0.28 0.01 0.10 -0.04 2.15 1.93 3k2yB1 GLN 44 HB3 -0.24 0.07 0.14 -0.04 2.02 1.94 3k2yB1 GLN 44 HG2 -0.72 -0.03 0.12 -0.04 2.40 1.73 3k2yB1 GLN 44 HG3 -2.02 -0.02 -0.10 -0.04 2.39 0.21 3k2yB1 GLN 44 HE21 -0.06 0.01 0.01 -0.04 6.97 6.89 3k2yB1 GLN 44 HE22 -0.19 -0.00 0.03 -0.04 7.69 7.49 3k2yB1 TYR 45 H -0.31 -0.02 -0.28 -0.55 8.29 7.13 3k2yB1 TYR 45 HA -0.02 0.23 0.81 -0.75 4.56 4.83 3k2yB1 TYR 45 HB2 -0.06 -0.02 -0.02 -0.04 3.06 2.91 3k2yB1 TYR 45 HB3 -0.04 0.01 0.05 -0.04 2.98 2.95 3k2yB1 TYR 45 HD2 -0.06 0.04 -0.05 -0.04 7.15 7.04 3k2yB1 TYR 45 HE2 -0.04 0.03 -0.03 -0.04 6.85 6.77 3k2yB1 ASP 46 H 0.03 0.16 -0.16 -0.55 8.40 7.88 3k2yB1 ASP 46 HA 0.04 0.13 0.69 -0.75 4.63 4.75 3k2yB1 ASP 46 HB2 0.06 0.13 -0.23 -0.04 2.71 2.62 3k2yB1 ASP 46 HB3 0.05 -0.03 0.01 -0.04 2.70 2.70 3k2yB1 ASP 47 H 0.03 0.20 0.10 -0.55 8.40 8.18 3k2yB1 ASP 47 HA 0.02 0.16 0.60 -0.75 4.63 4.65 3k2yB1 ASP 47 HB2 0.02 -0.01 0.04 -0.04 2.71 2.72 3k2yB1 ASP 47 HB3 0.02 0.04 0.10 -0.04 2.70 2.81 3k2yB1 ASN 48 H 0.04 0.02 -0.22 -0.55 8.53 7.82 3k2yB1 ASN 48 HA 0.05 0.27 0.72 -0.75 4.76 5.05 3k2yB1 ASN 48 HB2 0.04 -0.04 -0.06 -0.04 2.88 2.78 3k2yB1 ASN 48 HB3 0.05 0.03 -0.11 -0.04 2.79 2.72 3k2yB1 ASN 48 HD21 0.02 0.07 -0.02 -0.04 7.03 7.05 3k2yB1 ASN 48 HD22 0.03 -0.01 0.01 -0.04 7.74 7.72 3k2yB1 ALA 49 H 0.07 0.22 -0.51 -0.55 8.40 7.63 3k2yB1 ALA 49 HA 0.14 -0.02 0.33 -0.75 4.34 4.04 3k2yB1 ALA 49 HB3 0.15 0.03 0.05 -0.04 1.41 1.60 3k2yB1 ILE 50 H 0.21 0.19 0.23 -0.55 8.25 8.32 3k2yB1 ILE 50 HA 0.13 0.22 0.87 -0.75 4.18 4.64 3k2yB1 ILE 50 HB 0.10 -0.11 0.09 -0.04 1.89 1.93 3k2yB1 ILE 50 HG12 0.09 0.01 -0.17 -0.04 1.49 1.38 3k2yB1 ILE 50 HG13 0.10 0.21 -0.44 -0.04 1.21 1.04 3k2yB1 ILE 50 HG23 0.07 0.00 -0.24 -0.04 0.93 0.72 3k2yB1 ILE 50 HD13 0.12 -0.02 -0.22 -0.04 0.88 0.72 3k2yB1 SER 51 H 0.11 0.73 0.28 -0.55 8.46 9.04 3k2yB1 SER 51 HA -0.35 0.14 1.12 -0.75 4.49 4.63 3k2yB1 SER 51 HB2 -0.50 0.05 0.08 -0.04 3.95 3.53 3k2yB1 SER 51 HB3 -0.59 -0.06 -0.05 -0.04 3.93 3.18 3k2yB1 VAL 52 H -0.33 0.76 0.33 -0.55 8.24 8.44 3k2yB1 VAL 52 HA 0.10 0.31 0.99 -0.75 4.13 4.78 3k2yB1 VAL 52 HB -0.16 -0.11 -0.10 -0.04 2.12 1.70 3k2yB1 VAL 52 HG13 -0.02 0.02 -0.19 -0.04 0.97 0.74 3k2yB1 VAL 52 HG23 -0.06 -0.00 -0.36 -0.04 0.95 0.48 3k2yB1 TRP 53 H 0.25 0.82 0.29 -0.55 7.97 8.78 3k2yB1 TRP 53 HA -0.09 0.21 0.92 -0.75 4.62 4.91 3k2yB1 TRP 53 HB2 -0.00 -0.01 -0.11 -0.04 3.23 3.07 3k2yB1 TRP 53 HB3 -0.09 -0.05 -0.08 -0.04 3.23 2.97 3k2yB1 TRP 53 HD1 -0.06 0.07 -0.53 -0.04 7.22 6.65 3k2yB1 TRP 53 HE1 -0.13 -0.01 -0.24 -0.04 10.20 9.78 3k2yB1 TRP 53 HE3 -0.61 -0.11 -0.66 -0.04 7.59 6.16 3k2yB1 TRP 53 HZ2 -0.09 0.00 -0.10 -0.04 7.44 7.22 3k2yB1 TRP 53 HZ3 -0.49 0.10 -0.11 -0.04 7.13 6.59 3k2yB1 TRP 53 HH2 -0.10 0.01 -0.05 -0.04 7.19 7.00 3k2yB1 THR 54 H 0.12 0.33 0.21 -0.55 8.28 8.39 3k2yB1 THR 54 HA 0.06 0.18 0.62 -0.75 4.39 4.50 3k2yB1 THR 54 HB 0.04 0.05 0.19 -0.04 4.32 4.56 3k2yB1 THR 54 HG23 -0.01 0.11 -0.01 -0.04 1.22 1.26 3k2yB1 LEU 55 H 0.05 0.29 0.24 -0.55 8.37 8.40 3k2yB1 LEU 55 HA 0.06 0.11 0.43 -0.75 4.35 4.19 3k2yB1 LEU 55 HB2 0.02 0.01 0.13 -0.04 1.64 1.76 3k2yB1 LEU 55 HB3 0.01 0.03 0.09 -0.04 1.64 1.73 3k2yB1 LEU 55 HG 0.02 0.18 0.16 -0.04 1.64 1.96 3k2yB1 LEU 55 HD13 -0.01 -0.01 0.07 -0.04 0.93 0.93 3k2yB1 LEU 55 HD23 0.00 -0.02 -0.12 -0.04 0.89 0.72 3k2yB1 GLN 56 H 0.07 0.03 -0.27 -0.55 8.47 7.75 3k2yB1 GLN 56 HA 0.07 0.21 0.61 -0.75 4.36 4.49 3k2yB1 GLN 56 HB2 0.06 -0.03 -0.02 -0.04 2.15 2.12 3k2yB1 GLN 56 HB3 0.06 0.04 0.10 -0.04 2.02 2.18 3k2yB1 GLN 56 HG2 0.03 0.03 0.01 -0.04 2.40 2.42 3k2yB1 GLN 56 HG3 0.03 0.04 -0.05 -0.04 2.39 2.37 3k2yB1 GLN 56 HE21 0.02 0.04 0.04 -0.04 6.97 7.01 3k2yB1 GLN 56 HE22 0.02 0.05 -0.11 -0.04 7.69 7.60 3k2yB1 HIS 57 H 0.19 0.37 -0.66 -0.55 8.41 7.77 3k2yB1 HIS 57 HA 0.28 0.04 0.18 -0.75 4.63 4.38 3k2yB1 HIS 57 HB2 -0.00 0.02 -0.24 -0.04 3.26 3.00 3k2yB1 HIS 57 HB3 0.06 0.18 0.16 -0.04 3.20 3.56 3k2yB1 HIS 57 HD2 0.02 0.00 0.06 -0.04 6.97 7.01 3k2yB1 HIS 57 HE1 -1.24 -0.00 -0.08 -0.04 7.75 6.38 3k2yB1 ALA 58 H 0.17 -0.04 -0.03 -0.55 8.40 7.95 3k2yB1 ALA 58 HA 0.06 0.20 0.79 -0.75 4.34 4.64 3k2yB1 ALA 58 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 3k2yB1 LYS 59 H -0.32 0.17 0.05 -0.55 8.42 7.77 3k2yB1 LYS 59 HA -1.64 0.07 0.47 -0.75 4.32 2.47 3k2yB1 LYS 59 HB2 -1.32 0.01 0.06 -0.04 1.87 0.58 3k2yB1 LYS 59 HB3 -0.52 0.03 0.03 -0.04 1.79 1.29 3k2yB1 LYS 59 HG2 -0.69 -0.02 -0.20 -0.04 1.46 0.50 3k2yB1 LYS 59 HG3 -1.74 0.02 0.01 -0.04 1.46 -0.29 3k2yB1 LYS 59 HD2 -0.32 0.01 -0.04 -0.04 1.69 1.30 3k2yB1 LYS 59 HD3 -0.24 -0.02 -0.07 -0.04 1.68 1.32 3k2yB1 LYS 59 HE2 -0.30 -0.03 -0.12 -0.04 2.99 2.49 3k2yB1 LYS 59 HE3 -0.45 0.00 -0.07 -0.04 2.99 2.43 3k2yB1 LEU 60 H -0.70 0.57 0.38 -0.55 8.37 8.06 3k2yB1 LEU 60 HA -0.22 0.19 0.79 -0.75 4.35 4.36 3k2yB1 LEU 60 HB2 -0.23 -0.00 -0.10 -0.04 1.64 1.26 3k2yB1 LEU 60 HB3 -0.15 -0.05 -0.15 -0.04 1.64 1.26 3k2yB1 LEU 60 HG -0.17 0.09 -0.20 -0.04 1.64 1.32 3k2yB1 LEU 60 HD13 -0.06 -0.03 -0.33 -0.04 0.93 0.47 3k2yB1 LEU 60 HD23 -0.09 0.02 -0.21 -0.04 0.89 0.57 3k2yB1 GLY 61 H -0.47 0.24 0.25 -0.55 8.43 7.91 3k2yB1 GLY 61 HA2 -0.10 0.05 0.14 -0.51 4.01 3.59 3k2yB1 GLY 61 HA3 -0.07 0.19 0.50 -0.51 4.01 4.12 3k2yB1 TYR 62 H 0.17 0.65 0.26 -0.55 8.29 8.81 3k2yB1 TYR 62 HA -0.01 0.20 1.20 -0.75 4.56 5.20 3k2yB1 TYR 62 HB2 0.02 -0.07 -0.03 -0.04 3.06 2.94 3k2yB1 TYR 62 HB3 0.03 0.09 0.07 -0.04 2.98 3.12 3k2yB1 TYR 62 HD2 0.04 -0.03 -0.20 -0.04 7.15 6.92 3k2yB1 TYR 62 HE2 0.06 0.02 -0.14 -0.04 6.85 6.75 3k2yB1 ILE 63 H 0.12 0.63 0.27 -0.55 8.25 8.71 3k2yB1 ILE 63 HA -0.01 0.09 0.55 -0.75 4.18 4.06 3k2yB1 ILE 63 HB 0.06 -0.00 0.09 -0.04 1.89 1.99 3k2yB1 ILE 63 HG12 -0.03 -0.04 -0.21 -0.04 1.49 1.17 3k2yB1 ILE 63 HG13 0.01 0.04 -0.20 -0.04 1.21 1.02 3k2yB1 ILE 63 HG23 -0.01 0.03 -0.20 -0.04 0.93 0.71 3k2yB1 ILE 63 HD13 -0.05 0.01 -0.15 -0.04 0.88 0.65 3k2yB1 ALA 64 H -0.08 0.52 0.31 -0.55 8.40 8.61 3k2yB1 ALA 64 HA -0.02 -0.01 0.39 -0.75 4.34 3.95 3k2yB1 ALA 64 HB3 -0.35 0.00 0.11 -0.04 1.41 1.13 3k2yB1 ARG 65 H 0.02 0.15 0.18 -0.55 8.46 8.26 3k2yB1 ARG 65 HA 0.02 0.09 0.44 -0.75 4.34 4.14 3k2yB1 ARG 65 HB2 0.04 0.05 0.12 -0.04 1.90 2.07 3k2yB1 ARG 65 HB3 0.08 -0.01 0.16 -0.04 1.80 1.98 3k2yB1 ARG 65 HG2 0.07 0.02 -0.33 -0.04 1.67 1.40 3k2yB1 ARG 65 HG3 0.05 -0.05 0.04 -0.04 1.67 1.66 3k2yB1 ARG 65 HD2 0.06 0.01 0.00 -0.04 3.22 3.24 3k2yB1 ARG 65 HD3 0.05 0.03 -0.01 -0.04 3.22 3.25 3k2yB1 TYR 66 H 0.08 0.08 -0.16 -0.55 8.29 7.74 3k2yB1 TYR 66 HA 0.02 0.12 0.41 -0.75 4.56 4.36 3k2yB1 TYR 66 HB2 0.02 0.06 0.18 -0.04 3.06 3.28 3k2yB1 TYR 66 HB3 0.02 -0.01 0.10 -0.04 2.98 3.05 3k2yB1 TYR 66 HD2 0.03 -0.00 -0.00 -0.04 7.15 7.13 3k2yB1 TYR 66 HE2 0.04 0.02 -0.02 -0.04 6.85 6.84 3k2yB1 GLN 67 H -0.13 0.15 -0.90 -0.55 8.47 7.04 3k2yB1 GLN 67 HA -0.01 0.10 0.46 -0.75 4.36 4.16 3k2yB1 GLN 67 HB2 0.01 0.00 0.16 -0.04 2.15 2.28 3k2yB1 GLN 67 HB3 -0.04 0.14 0.04 -0.04 2.02 2.12 3k2yB1 GLN 67 HG2 -1.24 -0.16 -0.47 -0.04 2.40 0.49 3k2yB1 GLN 67 HG3 -0.34 0.17 -0.14 -0.04 2.39 2.05 3k2yB1 GLN 67 HE21 0.07 -0.01 -0.00 -0.04 6.97 6.98 3k2yB1 GLN 67 HE22 0.08 0.10 -0.03 -0.04 7.69 7.80 3k2yB1 ASN 68 H -0.01 0.21 0.13 -0.55 8.53 8.32 3k2yB1 ASN 68 HA 0.17 0.16 0.77 -0.75 4.76 5.11 3k2yB1 ASN 68 HB2 0.09 0.13 0.04 -0.04 2.88 3.10 3k2yB1 ASN 68 HB3 0.05 0.08 -0.10 -0.04 2.79 2.79 3k2yB1 ASN 68 HD21 0.04 -0.12 -0.07 -0.04 7.03 6.84 3k2yB1 ASN 68 HD22 0.06 0.14 -0.18 -0.04 7.74 7.72 3k2yB1 GLN 69 H 0.01 0.13 0.02 -0.55 8.47 8.08 3k2yB1 GLN 69 HA 0.01 0.03 0.35 -0.75 4.36 4.00 3k2yB1 GLN 69 HB2 0.00 -0.00 0.12 -0.04 2.15 2.23 3k2yB1 GLN 69 HB3 -0.03 0.07 0.05 -0.04 2.02 2.07 3k2yB1 GLN 69 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 3k2yB1 GLN 69 HG3 -0.00 0.03 -0.02 -0.04 2.39 2.35 3k2yB1 GLN 69 HE21 -0.05 0.01 -0.19 -0.04 6.97 6.71 3k2yB1 GLN 69 HE22 -0.04 0.01 -0.14 -0.04 7.69 7.48 3k2yB1 PRO 70 HA -0.14 0.08 0.40 -0.51 4.44 4.27 3k2yB1 PRO 70 HB2 -0.80 0.04 -0.01 -0.04 2.28 1.46 3k2yB1 PRO 70 HB3 -0.33 0.06 0.01 -0.04 2.02 1.73 3k2yB1 PRO 70 HG2 -0.21 0.10 -0.02 -0.04 2.03 1.86 3k2yB1 PRO 70 HG3 -0.14 0.05 -0.00 -0.04 2.03 1.90 3k2yB1 PRO 70 HD2 -0.15 0.17 -0.40 -0.04 3.68 3.26 3k2yB1 PRO 70 HD3 -0.07 0.05 -0.02 -0.04 3.65 3.57 3k2yB1 TYR 71 H -0.30 0.21 -0.28 -0.55 8.29 7.38 3k2yB1 TYR 71 HA -0.00 0.05 0.43 -0.75 4.56 4.28 3k2yB1 TYR 71 HB2 0.00 0.10 0.04 -0.04 3.06 3.17 3k2yB1 TYR 71 HB3 0.01 -0.02 -0.00 -0.04 2.98 2.92 3k2yB1 TYR 71 HD2 -0.02 0.07 0.00 -0.04 7.15 7.16 3k2yB1 TYR 71 HE2 -0.05 0.03 -0.07 -0.04 6.85 6.72 3k2yB1 ALA 72 H 0.06 0.54 -0.16 -0.55 8.40 8.29 3k2yB1 ALA 72 HA 0.08 0.03 0.42 -0.75 4.34 4.12 3k2yB1 ALA 72 HB3 0.05 0.05 0.06 -0.04 1.41 1.52 3k2yB1 THR 73 H 0.01 0.49 -0.17 -0.55 8.28 8.06 3k2yB1 THR 73 HA 0.02 0.04 0.42 -0.75 4.39 4.11 3k2yB1 THR 73 HB -0.02 0.13 0.11 -0.04 4.32 4.50 3k2yB1 THR 73 HG23 -0.00 -0.01 -0.08 -0.04 1.22 1.09 3k2yB1 LEU 74 H 0.02 0.33 -0.17 -0.55 8.37 8.01 3k2yB1 LEU 74 HA 0.02 0.05 0.40 -0.75 4.35 4.07 3k2yB1 LEU 74 HB2 0.09 0.06 0.09 -0.04 1.64 1.85 3k2yB1 LEU 74 HB3 0.06 -0.02 -0.05 -0.04 1.64 1.59 3k2yB1 LEU 74 HG -0.01 0.29 0.09 -0.04 1.64 1.97 3k2yB1 LEU 74 HD13 0.07 -0.03 -0.09 -0.04 0.93 0.84 3k2yB1 LEU 74 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 3k2yB1 MET 75 H 0.07 0.46 -0.16 -0.55 8.47 8.30 3k2yB1 MET 75 HA 0.05 0.32 0.42 -0.75 4.52 4.55 3k2yB1 MET 75 HB2 0.06 0.07 0.13 -0.04 2.15 2.37 3k2yB1 MET 75 HB3 0.05 -0.06 0.02 -0.04 2.03 2.00 3k2yB1 MET 75 HG2 0.07 0.01 0.06 -0.04 2.63 2.73 3k2yB1 MET 75 HG3 0.09 0.02 0.05 -0.04 2.56 2.68 3k2yB1 MET 75 HE3 0.07 -0.01 -0.22 -0.04 2.10 1.89 3k2yB1 ASP 76 H 0.04 0.41 -0.27 -0.55 8.40 8.03 3k2yB1 ASP 76 HA 0.02 0.01 0.43 -0.75 4.63 4.34 3k2yB1 ASP 76 HB2 0.02 0.12 0.11 -0.04 2.71 2.92 3k2yB1 ASP 76 HB3 0.02 -0.07 0.10 -0.04 2.70 2.71 3k2yB1 GLN 77 H 0.03 0.37 -0.56 -0.55 8.47 7.75 3k2yB1 GLN 77 HA 0.01 0.07 0.65 -0.75 4.36 4.34 3k2yB1 GLN 77 HB2 0.02 0.17 0.20 -0.04 2.15 2.49 3k2yB1 GLN 77 HB3 0.02 -0.08 0.18 -0.04 2.02 2.10 3k2yB1 GLN 77 HG2 0.01 -0.06 0.03 -0.04 2.40 2.34 3k2yB1 GLN 77 HG3 0.01 0.18 0.02 -0.04 2.39 2.56 3k2yB1 GLN 77 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.87 3k2yB1 GLN 77 HE22 0.01 0.01 0.03 -0.04 7.69 7.71 3k2yB1 GLY 78 H 0.02 0.49 -0.45 -0.55 8.43 7.94 3k2yB1 GLY 78 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 3k2yB1 GLY 78 HA3 0.02 0.09 0.67 -0.51 4.01 4.28 3k2yB1 GLN 79 H 0.03 0.22 -0.27 -0.55 8.47 7.90 3k2yB1 GLN 79 HA 0.04 0.05 0.43 -0.75 4.36 4.13 3k2yB1 GLN 79 HB2 0.05 0.12 -0.13 -0.04 2.15 2.14 3k2yB1 GLN 79 HB3 0.06 -0.04 -0.19 -0.04 2.02 1.81 3k2yB1 GLN 79 HG2 0.04 0.02 -0.02 -0.04 2.40 2.40 3k2yB1 GLN 79 HG3 0.03 0.05 -0.05 -0.04 2.39 2.38 3k2yB1 GLN 79 HE21 0.02 -0.05 -0.03 -0.04 6.97 6.87 3k2yB1 GLN 79 HE22 0.02 0.05 -0.02 -0.04 7.69 7.70 3k2yB1 ARG 80 H 0.07 0.22 0.24 -0.55 8.46 8.43 3k2yB1 ARG 80 HA 0.07 0.14 0.89 -0.75 4.34 4.69 3k2yB1 ARG 80 HB2 0.09 0.02 0.25 -0.04 1.90 2.22 3k2yB1 ARG 80 HB3 0.07 -0.02 0.10 -0.04 1.80 1.91 3k2yB1 ARG 80 HG2 0.04 0.14 -0.03 -0.04 1.67 1.78 3k2yB1 ARG 80 HG3 0.04 0.05 0.15 -0.04 1.67 1.88 3k2yB1 ARG 80 HD2 0.02 -0.02 0.04 -0.04 3.22 3.22 3k2yB1 ARG 80 HD3 0.02 -0.00 0.05 -0.04 3.22 3.24 3k2yB1 LEU 81 H 0.10 0.22 0.25 -0.55 8.37 8.39 3k2yB1 LEU 81 HA 0.14 0.31 1.18 -0.75 4.35 5.23 3k2yB1 LEU 81 HB2 0.06 -0.04 0.01 -0.04 1.64 1.63 3k2yB1 LEU 81 HB3 0.00 -0.01 0.09 -0.04 1.64 1.68 3k2yB1 LEU 81 HG 0.08 0.05 -0.31 -0.04 1.64 1.43 3k2yB1 LEU 81 HD13 0.12 -0.02 -0.07 -0.04 0.93 0.92 3k2yB1 LEU 81 HD23 0.07 0.02 -0.24 -0.04 0.89 0.71 3k2yB1 TYR 82 H -0.08 0.52 0.41 -0.55 8.29 8.59 3k2yB1 TYR 82 HA 0.04 0.05 0.63 -0.75 4.56 4.53 3k2yB1 TYR 82 HB2 0.03 0.13 0.26 -0.04 3.06 3.45 3k2yB1 TYR 82 HB3 0.03 0.06 -0.09 -0.04 2.98 2.95 3k2yB1 TYR 82 HD2 0.03 0.05 -0.19 -0.04 7.15 6.99 3k2yB1 TYR 82 HE2 -0.10 0.00 -0.27 -0.04 6.85 6.45 3k2yB1 GLY 83 H 0.22 0.72 0.32 -0.55 8.43 9.14 3k2yB1 GLY 83 HA2 0.02 0.24 0.96 -0.51 4.01 4.72 3k2yB1 GLY 83 HA3 0.04 -0.04 0.16 -0.51 4.01 3.65 3k2yB1 ILE 84 H 0.11 0.23 0.16 -0.55 8.25 8.19 3k2yB1 ILE 84 HA 0.05 0.37 1.00 -0.75 4.18 4.85 3k2yB1 ILE 84 HB 0.16 -0.06 0.14 -0.04 1.89 2.08 3k2yB1 ILE 84 HG12 -0.10 -0.06 -0.29 -0.04 1.49 1.00 3k2yB1 ILE 84 HG13 -0.30 0.00 -0.10 -0.04 1.21 0.76 3k2yB1 ILE 84 HG23 0.02 0.04 -0.21 -0.04 0.93 0.74 3k2yB1 ILE 84 HD13 0.02 0.05 -0.14 -0.04 0.88 0.77 3k2yB1 VAL 85 H 0.03 0.68 0.18 -0.55 8.24 8.58 3k2yB1 VAL 85 HA 0.00 0.07 0.47 -0.75 4.13 3.92 3k2yB1 VAL 85 HB 0.01 -0.06 0.09 -0.04 2.12 2.11 3k2yB1 VAL 85 HG13 -0.01 -0.01 -0.37 -0.04 0.97 0.55 3k2yB1 VAL 85 HG23 0.00 0.03 -0.15 -0.04 0.95 0.79 3k2yB1 THR 86 H 0.00 0.59 0.39 -0.55 8.28 8.72 3k2yB1 THR 86 HA 0.03 0.16 0.85 -0.75 4.39 4.67 3k2yB1 THR 86 HB 0.01 -0.08 -0.12 -0.04 4.32 4.09 3k2yB1 THR 86 HG23 0.03 -0.00 -0.18 -0.04 1.22 1.03 3k2yB1 VAL 87 H -0.01 0.17 0.26 -0.55 8.24 8.11 3k2yB1 VAL 87 HA 0.02 0.23 0.92 -0.75 4.13 4.55 3k2yB1 VAL 87 HB -0.00 -0.09 0.03 -0.04 2.12 2.01 3k2yB1 VAL 87 HG13 0.13 0.01 -0.14 -0.04 0.97 0.93 3k2yB1 VAL 87 HG23 0.05 0.02 -0.15 -0.04 0.95 0.83 3k2yB1 LEU 88 H 0.02 0.21 0.03 -0.55 8.37 8.08 3k2yB1 LEU 88 HA -0.01 0.32 0.73 -0.75 4.35 4.63 3k2yB1 LEU 88 HB2 -0.02 0.07 -0.19 -0.04 1.64 1.47 3k2yB1 LEU 88 HB3 -0.00 -0.08 -0.03 -0.04 1.64 1.49 3k2yB1 LEU 88 HG -0.00 -0.14 -0.22 -0.04 1.64 1.24 3k2yB1 LEU 88 HD13 -0.02 0.03 -0.09 -0.04 0.93 0.80 3k2yB1 LEU 88 HD23 -0.01 0.03 -0.09 -0.04 0.89 0.78 3k2yB1 ASP 89 H 0.05 0.46 0.09 -0.55 8.40 8.45 3k2yB1 ASP 89 HA 0.02 0.23 0.99 -0.75 4.63 5.12 3k2yB1 ASP 89 HB2 0.07 -0.06 0.21 -0.04 2.71 2.89 3k2yB1 ASP 89 HB3 0.03 -0.05 0.13 -0.04 2.70 2.77 3k2yB1 GLN 90 H 0.00 0.33 0.01 -0.55 8.47 8.27 3k2yB1 GLN 90 HA -0.01 0.09 0.30 -0.75 4.36 3.98 3k2yB1 GLN 90 HB2 -0.00 -0.03 0.04 -0.04 2.15 2.11 3k2yB1 GLN 90 HB3 -0.01 0.05 0.02 -0.04 2.02 2.04 3k2yB1 GLN 90 HG2 -0.01 0.07 -0.04 -0.04 2.40 2.37 3k2yB1 GLN 90 HG3 -0.00 -0.02 0.05 -0.04 2.39 2.38 3k2yB1 GLN 90 HE21 -0.00 0.02 0.01 -0.04 6.97 6.95 3k2yB1 GLN 90 HE22 -0.00 -0.08 0.02 -0.04 7.69 7.59 3k2yB1 GLN 91 H 0.00 -0.02 -0.51 -0.55 8.47 7.39 3k2yB1 GLN 91 HA -0.00 0.10 0.37 -0.75 4.36 4.08 3k2yB1 GLN 91 HB2 -0.00 0.06 0.01 -0.04 2.15 2.18 3k2yB1 GLN 91 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 3k2yB1 GLN 91 HG2 0.01 -0.14 -0.04 -0.04 2.40 2.18 3k2yB1 GLN 91 HG3 0.01 -0.19 0.11 -0.04 2.39 2.27 3k2yB1 GLN 91 HE21 -0.00 0.04 0.01 -0.04 6.97 6.98 3k2yB1 GLN 91 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.65 3k2yB1 LYS 92 H 0.01 0.06 0.01 -0.55 8.42 7.95 3k2yB1 LYS 92 HA -0.01 0.18 0.62 -0.75 4.32 4.36 3k2yB1 LYS 92 HB2 -0.01 -0.03 0.06 -0.04 1.87 1.85 3k2yB1 LYS 92 HB3 0.01 -0.05 0.02 -0.04 1.79 1.73 3k2yB1 LYS 92 HG2 -0.00 0.01 0.09 -0.04 1.46 1.52 3k2yB1 LYS 92 HG3 -0.02 0.03 0.07 -0.04 1.46 1.51 3k2yB1 LYS 92 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 3k2yB1 LYS 92 HD3 -0.04 -0.00 0.00 -0.04 1.68 1.60 3k2yB1 LYS 92 HE2 -0.08 -0.00 -0.04 -0.04 2.99 2.83 3k2yB1 LYS 92 HE3 -0.13 0.01 -0.02 -0.04 2.99 2.81 3k2yB1 GLN 93 H 0.01 0.24 -0.62 -0.55 8.47 7.55 3k2yB1 GLN 93 HA -0.00 0.02 0.16 -0.75 4.36 3.79 3k2yB1 GLN 93 HB2 -0.03 0.07 0.01 -0.04 2.15 2.16 3k2yB1 GLN 93 HB3 -0.03 -0.07 0.08 -0.04 2.02 1.96 3k2yB1 GLN 93 HG2 -0.03 0.10 -0.05 -0.04 2.40 2.39 3k2yB1 GLN 93 HG3 -0.02 0.10 -0.31 -0.04 2.39 2.11 3k2yB1 GLN 93 HE21 -0.04 -0.06 -0.11 -0.04 6.97 6.71 3k2yB1 GLN 93 HE22 -0.03 0.05 -0.10 -0.04 7.69 7.57 3k2yB1 HIS 94 H 0.10 0.13 -0.07 -0.55 8.41 8.02 3k2yB1 HIS 94 HA -0.01 0.20 0.79 -0.75 4.63 4.85 3k2yB1 HIS 94 HB2 -0.01 0.07 -0.08 -0.04 3.26 3.20 3k2yB1 HIS 94 HB3 -0.01 -0.13 0.01 -0.04 3.20 3.03 3k2yB1 HIS 94 HD2 0.01 -0.07 -0.19 -0.04 6.97 6.67 3k2yB1 HIS 94 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.68 3k2yB1 LEU 95 H -0.47 0.30 0.18 -0.55 8.37 7.83 3k2yB1 LEU 95 HA -0.18 0.31 0.81 -0.75 4.35 4.53 3k2yB1 LEU 95 HB2 -0.10 0.03 -0.37 -0.04 1.64 1.16 3k2yB1 LEU 95 HB3 -0.12 -0.05 0.01 -0.04 1.64 1.44 3k2yB1 LEU 95 HG -0.07 0.05 0.02 -0.04 1.64 1.60 3k2yB1 LEU 95 HD13 -0.07 -0.01 -0.19 -0.04 0.93 0.62 3k2yB1 LEU 95 HD23 -0.07 -0.06 -0.10 -0.04 0.89 0.62 3k2yB1 GLU 96 H -0.12 0.50 0.38 -0.55 8.60 8.82 3k2yB1 GLU 96 HA -0.11 0.22 1.08 -0.75 4.29 4.74 3k2yB1 GLU 96 HB2 -0.04 -0.15 0.13 -0.04 2.09 1.99 3k2yB1 GLU 96 HB3 -0.02 0.09 0.12 -0.04 1.99 2.15 3k2yB1 GLU 96 HG2 -0.05 0.06 0.04 -0.04 2.34 2.35 3k2yB1 GLU 96 HG3 -0.30 -0.09 -0.35 -0.04 2.34 1.57 3k2yB1 LEU 97 H -0.04 0.56 0.39 -0.55 8.37 8.73 3k2yB1 LEU 97 HA 0.00 0.24 0.95 -0.75 4.35 4.79 3k2yB1 LEU 97 HB2 -0.06 -0.03 -0.15 -0.04 1.64 1.37 3k2yB1 LEU 97 HB3 -0.01 -0.04 -0.10 -0.04 1.64 1.46 3k2yB1 LEU 97 HG -0.05 -0.11 -0.57 -0.04 1.64 0.87 3k2yB1 LEU 97 HD13 -0.03 0.00 -0.29 -0.04 0.93 0.57 3k2yB1 LEU 97 HD23 -0.01 0.04 -0.31 -0.04 0.89 0.57 3k2yB1 MET 98 H 0.06 0.41 0.20 -0.55 8.47 8.60 3k2yB1 MET 98 HA -0.05 0.15 0.77 -0.75 4.52 4.64 3k2yB1 MET 98 HB2 0.06 -0.02 -0.01 -0.04 2.15 2.14 3k2yB1 MET 98 HB3 0.24 0.03 0.18 -0.04 2.03 2.44 3k2yB1 MET 98 HG2 0.09 0.00 -0.05 -0.04 2.63 2.63 3k2yB1 MET 98 HG3 -0.21 0.04 -0.20 -0.04 2.56 2.15 3k2yB1 MET 98 HE3 -0.05 -0.00 -0.07 -0.04 2.10 1.93 3k2yB1 LEU 99 H -0.18 0.58 0.25 -0.55 8.37 8.47 3k2yB1 LEU 99 HA -0.10 0.22 0.71 -0.75 4.35 4.43 3k2yB1 LEU 99 HB2 -0.39 -0.10 0.14 -0.04 1.64 1.25 3k2yB1 LEU 99 HB3 -0.31 0.07 0.07 -0.04 1.64 1.44 3k2yB1 LEU 99 HG -0.38 0.03 -0.02 -0.04 1.64 1.24 3k2yB1 LEU 99 HD13 -1.17 -0.00 -0.09 -0.04 0.93 -0.38 3k2yB1 LEU 99 HD23 -0.16 -0.03 -0.21 -0.04 0.89 0.45 3k2yB1 TRP 100 H -0.19 0.57 0.40 -0.55 7.97 8.20 3k2yB1 TRP 100 HA -0.19 0.18 0.92 -0.75 4.62 4.78 3k2yB1 TRP 100 HB2 -1.43 -0.04 -0.08 -0.04 3.23 1.65 3k2yB1 TRP 100 HB3 -0.32 0.03 -0.18 -0.04 3.23 2.72 3k2yB1 TRP 100 HD1 -0.27 0.23 -0.16 -0.04 7.22 6.98 3k2yB1 TRP 100 HE1 -0.06 -0.04 -0.08 -0.04 10.20 9.98 3k2yB1 TRP 100 HE3 0.00 -0.04 -0.62 -0.04 7.59 6.89 3k2yB1 TRP 100 HZ2 -0.01 -0.01 -0.05 -0.04 7.44 7.33 3k2yB1 TRP 100 HZ3 0.02 0.21 -0.08 -0.04 7.13 7.23 3k2yB1 TRP 100 HH2 0.01 0.01 -0.02 -0.04 7.19 7.14 3k2yB1 ARG 101 H 0.09 0.74 0.28 -0.55 8.46 9.02 3k2yB1 ARG 101 HA 0.12 0.26 1.03 -0.75 4.34 4.99 3k2yB1 ARG 101 HB2 0.06 -0.05 -0.04 -0.04 1.90 1.83 3k2yB1 ARG 101 HB3 0.07 -0.02 0.12 -0.04 1.80 1.93 3k2yB1 ARG 101 HG2 0.10 0.08 -0.39 -0.04 1.67 1.41 3k2yB1 ARG 101 HG3 0.08 0.01 -0.07 -0.04 1.67 1.64 3k2yB1 ARG 101 HD2 0.05 -0.04 -0.09 -0.04 3.22 3.10 3k2yB1 ARG 101 HD3 0.05 -0.04 -0.11 -0.04 3.22 3.08 3k2yB1 LEU 102 H 0.21 0.69 0.31 -0.55 8.37 9.04 3k2yB1 LEU 102 HA 0.21 0.21 0.98 -0.75 4.35 5.00 3k2yB1 LEU 102 HB2 0.30 -0.05 -0.05 -0.04 1.64 1.81 3k2yB1 LEU 102 HB3 0.14 0.03 0.12 -0.04 1.64 1.89 3k2yB1 LEU 102 HG 0.05 -0.01 -0.17 -0.04 1.64 1.47 3k2yB1 LEU 102 HD13 0.05 0.05 -0.08 -0.04 0.93 0.91 3k2yB1 LEU 102 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.72 3k2yB1 GLU 103 H 0.10 0.45 0.18 -0.55 8.60 8.78 3k2yB1 GLU 103 HA 0.05 0.25 0.46 -0.75 4.29 4.30 3k2yB1 GLU 103 HB2 0.04 0.06 0.06 -0.04 2.09 2.22 3k2yB1 GLU 103 HB3 0.06 0.04 -0.24 -0.04 1.99 1.81 3k2yB1 GLU 103 HG2 0.08 -0.01 -0.16 -0.04 2.34 2.21 3k2yB1 GLU 103 HG3 0.05 0.01 -0.03 -0.04 2.34 2.33