============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 17 0.840 40.189 49.960 46.184 -99.200 -91.000 TYR 44 0.840 37.638 42.489 42.306 -99.200 -91.000 TRP 52 1.040 33.991 41.371 57.523 -99.200 -91.000 TRP6 52 1.020 32.295 42.596 56.423 -99.200 -91.000 HIS 56 0.900 28.825 41.056 63.093 -99.200 -91.000 TYR 61 0.840 38.565 41.795 50.819 -99.200 -91.000 TYR 65 0.840 52.011 40.910 51.671 -99.200 -91.000 TYR 70 0.840 47.230 33.086 58.251 -99.200 -91.000 TYR 81 0.840 40.412 34.644 67.828 -99.200 -91.000 HIS 93 0.900 50.198 49.449 58.545 -99.200 -91.000 TRP 99 1.040 45.863 34.938 68.790 -99.200 -91.000 TRP6 99 1.020 46.747 33.805 70.669 -99.200 -91.000 HIS 103 0.900 34.583 27.094 70.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k2yA1 GLY 2 HA2 0.02 -0.07 0.19 -0.51 4.01 3.63 3k2yA1 GLY 2 HA3 0.02 -0.10 0.23 -0.51 4.01 3.64 3k2yA1 ASP 3 H 0.01 0.29 0.28 -0.55 8.40 8.43 3k2yA1 ASP 3 HA -0.00 0.31 0.56 -0.75 4.63 4.75 3k2yA1 ASP 3 HB2 0.01 -0.09 0.05 -0.04 2.71 2.64 3k2yA1 ASP 3 HB3 -0.05 -0.05 0.01 -0.04 2.70 2.57 3k2yA1 ALA 4 H -0.04 0.43 0.35 -0.55 8.40 8.59 3k2yA1 ALA 4 HA 0.04 0.06 0.85 -0.75 4.34 4.53 3k2yA1 ALA 4 HB3 0.04 0.03 -0.07 -0.04 1.41 1.37 3k2yA1 ALA 5 H 0.14 0.24 0.20 -0.55 8.40 8.43 3k2yA1 ALA 5 HA 0.22 0.29 1.00 -0.75 4.34 5.10 3k2yA1 ALA 5 HB3 0.26 -0.01 0.01 -0.04 1.41 1.63 3k2yA1 VAL 6 H 0.25 0.61 0.31 -0.55 8.24 8.86 3k2yA1 VAL 6 HA 0.11 0.14 1.04 -0.75 4.13 4.66 3k2yA1 VAL 6 HB 0.04 -0.06 0.11 -0.04 2.12 2.17 3k2yA1 VAL 6 HG13 -0.06 0.05 -0.08 -0.04 0.97 0.84 3k2yA1 VAL 6 HG23 0.06 -0.00 -0.14 -0.04 0.95 0.83 3k2yA1 ALA 7 H -0.50 0.13 0.18 -0.55 8.40 7.66 3k2yA1 ALA 7 HA -1.89 0.09 0.57 -0.75 4.34 2.35 3k2yA1 ALA 7 HB3 -1.22 0.00 0.06 -0.04 1.41 0.21 3k2yA1 LEU 8 H -0.60 0.62 0.26 -0.55 8.37 8.11 3k2yA1 LEU 8 HA -0.14 0.16 0.83 -0.75 4.35 4.44 3k2yA1 LEU 8 HB2 -0.08 -0.05 0.15 -0.04 1.64 1.62 3k2yA1 LEU 8 HB3 0.13 -0.04 0.05 -0.04 1.64 1.74 3k2yA1 LEU 8 HG -0.11 0.05 -0.24 -0.04 1.64 1.29 3k2yA1 LEU 8 HD13 0.13 -0.02 -0.19 -0.04 0.93 0.82 3k2yA1 LEU 8 HD23 -0.03 0.03 -0.18 -0.04 0.89 0.67 3k2yA1 ASP 9 H -0.05 0.18 0.24 -0.55 8.40 8.23 3k2yA1 ASP 9 HA -0.07 0.18 0.70 -0.75 4.63 4.68 3k2yA1 ASP 9 HB2 0.06 -0.02 -0.21 -0.04 2.71 2.50 3k2yA1 ASP 9 HB3 0.12 0.07 0.02 -0.04 2.70 2.87 3k2yA1 THR 10 H 0.00 0.16 0.23 -0.55 8.28 8.13 3k2yA1 THR 10 HA -0.04 0.31 1.25 -0.75 4.39 5.15 3k2yA1 THR 10 HB 0.01 0.01 0.09 -0.04 4.32 4.39 3k2yA1 THR 10 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 3k2yA1 VAL 11 H -0.04 0.51 0.44 -0.55 8.24 8.60 3k2yA1 VAL 11 HA -0.01 0.18 0.86 -0.75 4.13 4.41 3k2yA1 VAL 11 HB -0.09 -0.03 0.11 -0.04 2.12 2.07 3k2yA1 VAL 11 HG13 -0.11 0.02 -0.23 -0.04 0.97 0.60 3k2yA1 VAL 11 HG23 -0.14 -0.00 -0.18 -0.04 0.95 0.59 3k2yA1 THR 12 H -0.07 0.13 0.23 -0.55 8.28 8.03 3k2yA1 THR 12 HA -0.08 0.26 1.12 -0.75 4.39 4.94 3k2yA1 THR 12 HB 0.01 -0.10 0.09 -0.04 4.32 4.28 3k2yA1 THR 12 HG23 -0.10 0.03 -0.05 -0.04 1.22 1.06 3k2yA1 VAL 13 H -0.14 0.88 0.36 -0.55 8.24 8.78 3k2yA1 VAL 13 HA -0.05 0.30 0.99 -0.75 4.13 4.62 3k2yA1 VAL 13 HB -0.10 0.04 0.06 -0.04 2.12 2.08 3k2yA1 VAL 13 HG13 -0.08 0.00 -0.32 -0.04 0.97 0.53 3k2yA1 VAL 13 HG23 -0.07 -0.01 -0.32 -0.04 0.95 0.51 3k2yA1 VAL 14 H 0.01 0.47 0.23 -0.55 8.24 8.40 3k2yA1 VAL 14 HA 0.00 0.26 0.94 -0.75 4.13 4.58 3k2yA1 VAL 14 HB 0.06 -0.09 0.17 -0.04 2.12 2.22 3k2yA1 VAL 14 HG13 0.05 0.01 -0.11 -0.04 0.97 0.89 3k2yA1 VAL 14 HG23 0.06 0.02 -0.17 -0.04 0.95 0.81 3k2yA1 GLY 15 H 0.05 0.16 0.17 -0.55 8.43 8.27 3k2yA1 GLY 15 HA2 0.19 0.03 0.33 -0.51 4.01 4.05 3k2yA1 GLY 15 HA3 0.20 0.11 0.48 -0.51 4.01 4.29 3k2yA1 GLU 16 H -0.01 0.14 -0.20 -0.55 8.60 7.99 3k2yA1 GLU 16 HA -0.03 0.19 0.33 -0.75 4.29 4.02 3k2yA1 GLU 16 HB2 -0.04 -0.04 0.14 -0.04 2.09 2.11 3k2yA1 GLU 16 HB3 -0.04 0.01 -0.01 -0.04 1.99 1.91 3k2yA1 GLU 16 HG2 -0.04 0.04 0.02 -0.04 2.34 2.31 3k2yA1 GLU 16 HG3 -0.06 0.31 0.07 -0.04 2.34 2.62 3k2yA1 ARG 17 H -0.13 0.05 -0.14 -0.55 8.46 7.69 3k2yA1 ARG 17 HA -0.13 0.11 0.31 -0.75 4.34 3.87 3k2yA1 ARG 17 HB2 -0.27 0.05 0.06 -0.04 1.90 1.70 3k2yA1 ARG 17 HB3 -0.21 -0.00 0.09 -0.04 1.80 1.63 3k2yA1 ARG 17 HG2 -0.66 -0.16 -0.08 -0.04 1.67 0.73 3k2yA1 ARG 17 HG3 -1.36 0.09 -0.36 -0.04 1.67 -0.00 3k2yA1 ARG 17 HD2 -0.72 -0.01 -0.05 -0.04 3.22 2.40 3k2yA1 ARG 17 HD3 -0.40 0.04 -0.05 -0.04 3.22 2.77 3k2yA1 TYR 18 H -0.08 0.26 -0.62 -0.55 8.29 7.30 3k2yA1 TYR 18 HA -0.01 0.12 0.60 -0.75 4.56 4.52 3k2yA1 TYR 18 HB2 0.01 0.13 0.04 -0.04 3.06 3.21 3k2yA1 TYR 18 HB3 0.00 -0.04 0.11 -0.04 2.98 3.01 3k2yA1 TYR 18 HD2 -0.02 0.01 -0.00 -0.04 7.15 7.10 3k2yA1 TYR 18 HE2 -0.05 -0.01 -0.03 -0.04 6.85 6.72 3k2yA1 VAL 19 H 0.01 0.85 -0.18 -0.55 8.24 8.37 3k2yA1 VAL 19 HA 0.02 0.02 0.72 -0.75 4.13 4.13 3k2yA1 VAL 19 HB -0.04 0.12 0.13 -0.04 2.12 2.29 3k2yA1 VAL 19 HG13 -0.09 -0.02 -0.22 -0.04 0.97 0.60 3k2yA1 VAL 19 HG23 -0.06 0.03 -0.30 -0.04 0.95 0.58 3k2yA1 ASP 20 H 0.02 0.15 0.14 -0.55 8.40 8.16 3k2yA1 ASP 20 HA 0.02 0.15 0.32 -0.75 4.63 4.36 3k2yA1 ASP 20 HB2 0.02 -0.11 0.22 -0.04 2.71 2.80 3k2yA1 ASP 20 HB3 0.02 0.04 0.06 -0.04 2.70 2.78 3k2yA1 ASP 21 H 0.01 0.14 0.05 -0.55 8.40 8.05 3k2yA1 ASP 21 HA 0.00 0.12 0.46 -0.75 4.63 4.46 3k2yA1 ASP 21 HB2 0.02 0.02 0.13 -0.04 2.71 2.84 3k2yA1 ASP 21 HB3 0.01 0.00 0.01 -0.04 2.70 2.68 3k2yA1 ILE 22 H -0.02 0.27 -1.34 -0.55 8.25 6.62 3k2yA1 ILE 22 HA -0.04 0.01 0.18 -0.75 4.18 3.58 3k2yA1 ILE 22 HB -0.03 0.59 0.11 -0.04 1.89 2.53 3k2yA1 ILE 22 HG12 -0.06 -0.04 0.05 -0.04 1.49 1.40 3k2yA1 ILE 22 HG13 -0.04 0.10 0.03 -0.04 1.21 1.26 3k2yA1 ILE 22 HG23 -0.03 -0.03 -0.13 -0.04 0.93 0.70 3k2yA1 ILE 22 HD13 -0.04 -0.03 -0.05 -0.04 0.88 0.73 3k2yA1 VAL 23 H -0.01 0.17 -0.32 -0.55 8.24 7.52 3k2yA1 VAL 23 HA -0.01 0.10 0.42 -0.75 4.13 3.88 3k2yA1 VAL 23 HB -0.01 0.04 0.08 -0.04 2.12 2.18 3k2yA1 VAL 23 HG13 -0.00 0.00 0.03 -0.04 0.97 0.96 3k2yA1 VAL 23 HG23 -0.01 0.00 -0.09 -0.04 0.95 0.82 3k2yA1 ALA 24 H -0.00 0.24 0.04 -0.55 8.40 8.13 3k2yA1 ALA 24 HA 0.00 0.11 0.52 -0.75 4.34 4.22 3k2yA1 ALA 24 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 3k2yA1 THR 25 H -0.01 0.53 -0.18 -0.55 8.28 8.07 3k2yA1 THR 25 HA 0.01 0.01 0.38 -0.75 4.39 4.04 3k2yA1 THR 25 HB -0.02 0.13 -0.12 -0.04 4.32 4.27 3k2yA1 THR 25 HG23 -0.02 0.02 -0.28 -0.04 1.22 0.90 3k2yA1 LEU 26 H -0.01 0.50 -0.26 -0.55 8.37 8.04 3k2yA1 LEU 26 HA -0.02 0.00 0.34 -0.75 4.35 3.93 3k2yA1 LEU 26 HB2 -0.01 0.14 0.07 -0.04 1.64 1.81 3k2yA1 LEU 26 HB3 -0.01 -0.09 0.13 -0.04 1.64 1.64 3k2yA1 LEU 26 HG -0.02 0.42 0.13 -0.04 1.64 2.13 3k2yA1 LEU 26 HD13 -0.01 -0.03 0.03 -0.04 0.93 0.88 3k2yA1 LEU 26 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.75 3k2yA1 THR 27 H -0.00 0.23 -1.04 -0.55 8.28 6.92 3k2yA1 THR 27 HA -0.00 0.11 0.69 -0.75 4.39 4.44 3k2yA1 THR 27 HB 0.00 0.19 0.13 -0.04 4.32 4.60 3k2yA1 THR 27 HG23 0.00 -0.04 0.02 -0.04 1.22 1.16 3k2yA1 THR 28 H 0.00 0.30 -0.01 -0.55 8.28 8.03 3k2yA1 THR 28 HA 0.00 0.08 0.51 -0.75 4.39 4.23 3k2yA1 THR 28 HB 0.01 -0.08 0.18 -0.04 4.32 4.39 3k2yA1 THR 28 HG23 0.01 0.02 0.03 -0.04 1.22 1.23 3k2yA1 LEU 29 H -0.00 0.23 -1.04 -0.55 8.37 7.01 3k2yA1 LEU 29 HA -0.00 0.09 0.83 -0.75 4.35 4.51 3k2yA1 LEU 29 HB2 -0.00 -0.04 -0.19 -0.04 1.64 1.37 3k2yA1 LEU 29 HB3 -0.01 0.07 -0.09 -0.04 1.64 1.57 3k2yA1 LEU 29 HG -0.00 0.01 -0.11 -0.04 1.64 1.49 3k2yA1 LEU 29 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.69 3k2yA1 LEU 29 HD23 -0.00 -0.00 -0.52 -0.04 0.89 0.32 3k2yA1 ARG 30 H -0.00 0.20 0.12 -0.55 8.46 8.23 3k2yA1 ARG 30 HA 0.00 0.15 0.85 -0.75 4.34 4.59 3k2yA1 ARG 30 HB2 -0.00 -0.03 -0.03 -0.04 1.90 1.80 3k2yA1 ARG 30 HB3 0.00 0.13 -0.06 -0.04 1.80 1.83 3k2yA1 ARG 30 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.60 3k2yA1 ARG 30 HG3 0.00 -0.07 0.08 -0.04 1.67 1.65 3k2yA1 ARG 30 HD2 0.00 0.30 -0.41 -0.04 3.22 3.07 3k2yA1 ARG 30 HD3 -0.00 -0.02 -0.20 -0.04 3.22 2.95 3k2yA1 VAL 31 H 0.01 0.08 0.09 -0.55 8.24 7.87 3k2yA1 VAL 31 HA 0.01 -0.02 0.24 -0.75 4.13 3.61 3k2yA1 VAL 31 HB 0.01 0.01 0.05 -0.04 2.12 2.15 3k2yA1 VAL 31 HG13 0.02 0.02 -0.15 -0.04 0.97 0.82 3k2yA1 VAL 31 HG23 0.02 -0.03 -0.00 -0.04 0.95 0.90 3k2yA1 GLY 32 H 0.02 0.72 0.27 -0.55 8.43 8.90 3k2yA1 GLY 32 HA2 0.01 0.03 0.34 -0.51 4.01 3.89 3k2yA1 GLY 32 HA3 0.01 0.04 0.50 -0.51 4.01 4.04 3k2yA1 MET 33 H 0.01 0.17 -0.06 -0.55 8.47 8.04 3k2yA1 MET 33 HA -0.01 0.12 0.77 -0.75 4.52 4.65 3k2yA1 MET 33 HB2 -0.00 0.16 0.10 -0.04 2.15 2.36 3k2yA1 MET 33 HB3 0.00 -0.09 0.10 -0.04 2.03 2.00 3k2yA1 MET 33 HG2 -0.01 0.13 0.13 -0.04 2.63 2.84 3k2yA1 MET 33 HG3 -0.01 -0.01 0.14 -0.04 2.56 2.64 3k2yA1 MET 33 HE3 -0.01 -0.01 0.09 -0.04 2.10 2.13 3k2yA1 ALA 34 H -0.01 0.12 0.21 -0.55 8.40 8.18 3k2yA1 ALA 34 HA 0.06 0.23 0.93 -0.75 4.34 4.80 3k2yA1 ALA 34 HB3 0.03 0.00 0.10 -0.04 1.41 1.51 3k2yA1 VAL 35 H 0.11 0.71 0.39 -0.55 8.24 8.90 3k2yA1 VAL 35 HA 0.04 0.08 0.86 -0.75 4.13 4.36 3k2yA1 VAL 35 HB 0.06 0.20 0.06 -0.04 2.12 2.39 3k2yA1 VAL 35 HG13 0.02 -0.03 -0.28 -0.04 0.97 0.63 3k2yA1 VAL 35 HG23 0.04 -0.03 -0.24 -0.04 0.95 0.68 3k2yA1 LEU 36 H 0.10 0.53 0.13 -0.55 8.37 8.57 3k2yA1 LEU 36 HA 0.11 0.14 0.83 -0.75 4.35 4.68 3k2yA1 LEU 36 HB2 0.10 -0.05 -0.08 -0.04 1.64 1.58 3k2yA1 LEU 36 HB3 0.05 0.08 0.00 -0.04 1.64 1.73 3k2yA1 LEU 36 HG -0.03 -0.09 -0.23 -0.04 1.64 1.24 3k2yA1 LEU 36 HD13 -0.15 0.03 -0.06 -0.04 0.93 0.71 3k2yA1 LEU 36 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.78 3k2yA1 LEU 37 H 0.11 0.28 0.26 -0.55 8.37 8.48 3k2yA1 LEU 37 HA 0.18 0.23 0.98 -0.75 4.35 4.99 3k2yA1 LEU 37 HB2 0.10 0.22 0.04 -0.04 1.64 1.96 3k2yA1 LEU 37 HB3 0.08 -0.01 -0.13 -0.04 1.64 1.54 3k2yA1 LEU 37 HG 0.03 0.02 -0.17 -0.04 1.64 1.48 3k2yA1 LEU 37 HD13 0.06 0.00 -0.43 -0.04 0.93 0.53 3k2yA1 LEU 37 HD23 -0.02 -0.01 -0.31 -0.04 0.89 0.51 3k2yA1 GLN 38 H 0.18 0.56 0.17 -0.55 8.47 8.84 3k2yA1 GLN 38 HA 0.05 0.17 0.89 -0.75 4.36 4.72 3k2yA1 GLN 38 HB2 -0.09 0.02 -0.25 -0.04 2.15 1.80 3k2yA1 GLN 38 HB3 0.31 -0.09 0.00 -0.04 2.02 2.21 3k2yA1 GLN 38 HG2 0.07 0.08 -0.32 -0.04 2.40 2.19 3k2yA1 GLN 38 HG3 -0.05 0.04 0.01 -0.04 2.39 2.35 3k2yA1 GLN 38 HE21 -0.40 -0.02 -0.07 -0.04 6.97 6.44 3k2yA1 GLN 38 HE22 -0.27 0.04 -0.06 -0.04 7.69 7.36 3k2yA1 ARG 39 H 0.06 0.20 0.13 -0.55 8.46 8.29 3k2yA1 ARG 39 HA 0.10 0.16 0.67 -0.75 4.34 4.52 3k2yA1 ARG 39 HB2 0.07 0.03 0.08 -0.04 1.90 2.03 3k2yA1 ARG 39 HB3 0.05 -0.00 0.14 -0.04 1.80 1.95 3k2yA1 ARG 39 HG2 0.05 0.04 -0.04 -0.04 1.67 1.68 3k2yA1 ARG 39 HG3 0.06 -0.15 -0.18 -0.04 1.67 1.36 3k2yA1 ARG 39 HD2 0.09 0.04 0.05 -0.04 3.22 3.35 3k2yA1 ARG 39 HD3 0.07 0.02 0.03 -0.04 3.22 3.29 3k2yA1 GLU 40 H 0.12 0.66 0.06 -0.55 8.60 8.90 3k2yA1 GLU 40 HA 0.08 0.18 0.88 -0.75 4.29 4.68 3k2yA1 GLU 40 HB2 0.20 -0.04 0.11 -0.04 2.09 2.32 3k2yA1 GLU 40 HB3 0.14 -0.05 0.06 -0.04 1.99 2.10 3k2yA1 GLU 40 HG2 0.16 0.12 -0.33 -0.04 2.34 2.25 3k2yA1 GLU 40 HG3 0.20 0.07 -0.32 -0.04 2.34 2.25 3k2yA1 SER 41 H 0.05 0.23 -0.07 -0.55 8.46 8.12 3k2yA1 SER 41 HA 0.04 0.35 0.51 -0.75 4.49 4.64 3k2yA1 SER 41 HB2 0.02 0.05 0.18 -0.04 3.95 4.16 3k2yA1 SER 41 HB3 0.03 0.01 0.11 -0.04 3.93 4.04 3k2yA1 GLY 42 H 0.04 -0.03 -0.56 -0.55 8.43 7.33 3k2yA1 GLY 42 HA2 -0.00 0.20 0.62 -0.51 4.01 4.31 3k2yA1 GLY 42 HA3 0.01 -0.01 0.21 -0.51 4.01 3.71 3k2yA1 ASN 43 H 0.03 0.48 -0.31 -0.55 8.53 8.18 3k2yA1 ASN 43 HA -0.04 -0.01 0.42 -0.75 4.76 4.37 3k2yA1 ASN 43 HB2 0.09 0.05 0.17 -0.04 2.88 3.15 3k2yA1 ASN 43 HB3 0.02 0.36 0.21 -0.04 2.79 3.34 3k2yA1 ASN 43 HD21 -0.10 0.01 -0.01 -0.04 7.03 6.89 3k2yA1 ASN 43 HD22 0.20 0.04 0.01 -0.04 7.74 7.95 3k2yA1 GLN 44 H -0.27 0.14 0.20 -0.55 8.47 7.98 3k2yA1 GLN 44 HA -0.16 0.16 0.32 -0.75 4.36 3.93 3k2yA1 GLN 44 HB2 -0.27 0.02 0.10 -0.04 2.15 1.97 3k2yA1 GLN 44 HB3 -0.24 0.06 0.13 -0.04 2.02 1.93 3k2yA1 GLN 44 HG2 -1.70 -0.06 -0.09 -0.04 2.40 0.52 3k2yA1 GLN 44 HG3 -0.70 0.02 -0.04 -0.04 2.39 1.63 3k2yA1 GLN 44 HE21 -0.11 0.01 0.02 -0.04 6.97 6.84 3k2yA1 GLN 44 HE22 -0.26 0.01 -0.00 -0.04 7.69 7.39 3k2yA1 TYR 45 H -0.28 -0.04 -0.39 -0.55 8.29 7.03 3k2yA1 TYR 45 HA -0.05 0.23 0.78 -0.75 4.56 4.76 3k2yA1 TYR 45 HB2 -0.14 -0.03 -0.02 -0.04 3.06 2.82 3k2yA1 TYR 45 HB3 -0.10 0.01 0.05 -0.04 2.98 2.90 3k2yA1 TYR 45 HD2 -0.12 0.03 -0.05 -0.04 7.15 6.97 3k2yA1 TYR 45 HE2 -0.08 0.03 -0.03 -0.04 6.85 6.73 3k2yA1 ASP 46 H -0.01 0.20 -0.26 -0.55 8.40 7.78 3k2yA1 ASP 46 HA 0.02 0.12 0.60 -0.75 4.63 4.62 3k2yA1 ASP 46 HB2 0.01 0.13 -0.28 -0.04 2.71 2.53 3k2yA1 ASP 46 HB3 -0.00 -0.07 0.06 -0.04 2.70 2.65 3k2yA1 ASP 47 H 0.01 0.19 0.09 -0.55 8.40 8.14 3k2yA1 ASP 47 HA 0.01 0.24 0.46 -0.75 4.63 4.60 3k2yA1 ASP 47 HB2 0.01 0.09 0.19 -0.04 2.71 2.97 3k2yA1 ASP 47 HB3 0.00 0.04 0.11 -0.04 2.70 2.80 3k2yA1 ASN 48 H 0.03 -0.05 -0.49 -0.55 8.53 7.47 3k2yA1 ASN 48 HA 0.05 0.25 0.74 -0.75 4.76 5.04 3k2yA1 ASN 48 HB2 0.03 -0.05 -0.03 -0.04 2.88 2.80 3k2yA1 ASN 48 HB3 0.04 -0.06 -0.06 -0.04 2.79 2.68 3k2yA1 ASN 48 HD21 0.02 0.06 -0.05 -0.04 7.03 7.01 3k2yA1 ASN 48 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.67 3k2yA1 ALA 49 H 0.06 0.37 -0.32 -0.55 8.40 7.97 3k2yA1 ALA 49 HA 0.12 -0.04 0.31 -0.75 4.34 3.98 3k2yA1 ALA 49 HB3 0.14 0.04 0.11 -0.04 1.41 1.66 3k2yA1 ILE 50 H 0.29 0.13 0.10 -0.55 8.25 8.22 3k2yA1 ILE 50 HA 0.15 0.26 0.84 -0.75 4.18 4.67 3k2yA1 ILE 50 HB 0.09 -0.13 0.13 -0.04 1.89 1.95 3k2yA1 ILE 50 HG12 0.10 0.01 -0.08 -0.04 1.49 1.48 3k2yA1 ILE 50 HG13 0.11 0.20 -0.54 -0.04 1.21 0.95 3k2yA1 ILE 50 HG23 0.07 0.01 -0.24 -0.04 0.93 0.73 3k2yA1 ILE 50 HD13 0.12 -0.02 -0.18 -0.04 0.88 0.76 3k2yA1 SER 51 H 0.11 0.38 0.21 -0.55 8.46 8.62 3k2yA1 SER 51 HA -0.65 0.16 0.91 -0.75 4.49 4.17 3k2yA1 SER 51 HB2 -0.56 0.05 0.10 -0.04 3.95 3.50 3k2yA1 SER 51 HB3 -0.80 -0.06 0.10 -0.04 3.93 3.13 3k2yA1 VAL 52 H -0.44 0.47 0.20 -0.55 8.24 7.91 3k2yA1 VAL 52 HA 0.09 0.30 0.90 -0.75 4.13 4.67 3k2yA1 VAL 52 HB -0.17 -0.11 -0.17 -0.04 2.12 1.63 3k2yA1 VAL 52 HG13 -0.02 0.02 -0.20 -0.04 0.97 0.73 3k2yA1 VAL 52 HG23 -0.07 0.00 -0.35 -0.04 0.95 0.49 3k2yA1 TRP 53 H 0.24 0.69 0.26 -0.55 7.97 8.62 3k2yA1 TRP 53 HA -0.04 0.18 0.76 -0.75 4.62 4.77 3k2yA1 TRP 53 HB2 0.00 0.02 -0.14 -0.04 3.23 3.07 3k2yA1 TRP 53 HB3 0.01 -0.09 -0.13 -0.04 3.23 2.98 3k2yA1 TRP 53 HD1 -0.04 0.13 -0.60 -0.04 7.22 6.67 3k2yA1 TRP 53 HE1 -0.08 -0.03 -0.25 -0.04 10.20 9.80 3k2yA1 TRP 53 HE3 0.04 -0.09 -0.72 -0.04 7.59 6.78 3k2yA1 TRP 53 HZ2 -0.03 -0.01 -0.08 -0.04 7.44 7.28 3k2yA1 TRP 53 HZ3 0.02 0.04 -0.05 -0.04 7.13 7.10 3k2yA1 TRP 53 HH2 0.01 0.01 -0.04 -0.04 7.19 7.13 3k2yA1 THR 54 H 0.19 0.30 0.20 -0.55 8.28 8.41 3k2yA1 THR 54 HA 0.03 0.22 0.64 -0.75 4.39 4.53 3k2yA1 THR 54 HB 0.06 -0.22 0.11 -0.04 4.32 4.23 3k2yA1 THR 54 HG23 -0.00 -0.07 0.09 -0.04 1.22 1.20 3k2yA1 LEU 55 H -0.03 0.31 0.22 -0.55 8.37 8.32 3k2yA1 LEU 55 HA -0.18 0.10 0.40 -0.75 4.35 3.91 3k2yA1 LEU 55 HB2 -0.06 0.02 0.11 -0.04 1.64 1.67 3k2yA1 LEU 55 HB3 -0.09 0.04 0.07 -0.04 1.64 1.62 3k2yA1 LEU 55 HG -0.03 0.18 0.11 -0.04 1.64 1.86 3k2yA1 LEU 55 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.88 3k2yA1 LEU 55 HD23 -0.06 -0.02 -0.11 -0.04 0.89 0.66 3k2yA1 GLN 56 H -0.05 0.01 -0.34 -0.55 8.47 7.53 3k2yA1 GLN 56 HA -0.03 0.18 0.56 -0.75 4.36 4.32 3k2yA1 GLN 56 HB2 0.02 -0.06 -0.00 -0.04 2.15 2.06 3k2yA1 GLN 56 HB3 0.04 0.03 0.03 -0.04 2.02 2.08 3k2yA1 GLN 56 HG2 0.01 0.02 0.01 -0.04 2.40 2.40 3k2yA1 GLN 56 HG3 0.01 0.04 0.01 -0.04 2.39 2.41 3k2yA1 GLN 56 HE21 -0.03 0.01 -0.10 -0.04 6.97 6.81 3k2yA1 GLN 56 HE22 -0.01 0.05 -0.10 -0.04 7.69 7.59 3k2yA1 HIS 57 H -0.15 0.44 -0.60 -0.55 8.41 7.55 3k2yA1 HIS 57 HA 0.17 0.06 0.20 -0.75 4.63 4.31 3k2yA1 HIS 57 HB2 0.02 0.29 0.19 -0.04 3.26 3.72 3k2yA1 HIS 57 HB3 -0.07 -0.07 0.13 -0.04 3.20 3.15 3k2yA1 HIS 57 HD2 -0.21 -0.05 -0.09 -0.04 6.97 6.58 3k2yA1 HIS 57 HE1 -0.04 -0.02 -0.03 -0.04 7.75 7.61 3k2yA1 ALA 58 H 0.22 -0.03 0.03 -0.55 8.40 8.08 3k2yA1 ALA 58 HA 0.26 0.18 0.82 -0.75 4.34 4.85 3k2yA1 ALA 58 HB3 0.07 0.02 -0.05 -0.04 1.41 1.41 3k2yA1 LYS 59 H -0.03 0.13 0.07 -0.55 8.42 8.04 3k2yA1 LYS 59 HA -1.26 0.16 0.50 -0.75 4.32 2.96 3k2yA1 LYS 59 HB2 -1.35 0.02 0.10 -0.04 1.87 0.59 3k2yA1 LYS 59 HB3 -0.46 -0.05 0.04 -0.04 1.79 1.28 3k2yA1 LYS 59 HG2 -0.66 -0.04 -0.10 -0.04 1.46 0.62 3k2yA1 LYS 59 HG3 -1.69 0.08 0.10 -0.04 1.46 -0.08 3k2yA1 LYS 59 HD2 -0.49 0.01 -0.01 -0.04 1.69 1.16 3k2yA1 LYS 59 HD3 -0.26 -0.01 -0.05 -0.04 1.68 1.31 3k2yA1 LYS 59 HE2 -0.41 -0.00 -0.05 -0.04 2.99 2.49 3k2yA1 LYS 59 HE3 -0.61 0.00 0.01 -0.04 2.99 2.35 3k2yA1 LEU 60 H -0.59 0.50 0.31 -0.55 8.37 8.04 3k2yA1 LEU 60 HA -0.16 0.18 0.79 -0.75 4.35 4.41 3k2yA1 LEU 60 HB2 -0.19 -0.02 -0.22 -0.04 1.64 1.17 3k2yA1 LEU 60 HB3 -0.12 0.00 -0.18 -0.04 1.64 1.29 3k2yA1 LEU 60 HG -0.07 0.04 -0.18 -0.04 1.64 1.39 3k2yA1 LEU 60 HD13 -0.07 -0.01 -0.42 -0.04 0.93 0.39 3k2yA1 LEU 60 HD23 -0.04 -0.01 -0.27 -0.04 0.89 0.52 3k2yA1 GLY 61 H -0.48 0.16 0.21 -0.55 8.43 7.77 3k2yA1 GLY 61 HA2 -0.11 0.03 0.15 -0.51 4.01 3.58 3k2yA1 GLY 61 HA3 -0.08 0.28 0.64 -0.51 4.01 4.34 3k2yA1 TYR 62 H 0.08 0.64 0.25 -0.55 8.29 8.72 3k2yA1 TYR 62 HA -0.04 0.20 0.98 -0.75 4.56 4.95 3k2yA1 TYR 62 HB2 -0.01 -0.06 -0.11 -0.04 3.06 2.83 3k2yA1 TYR 62 HB3 -0.00 0.08 -0.02 -0.04 2.98 2.99 3k2yA1 TYR 62 HD2 0.01 -0.09 -0.26 -0.04 7.15 6.77 3k2yA1 TYR 62 HE2 0.04 0.01 -0.10 -0.04 6.85 6.76 3k2yA1 ILE 63 H 0.11 0.52 0.24 -0.55 8.25 8.57 3k2yA1 ILE 63 HA -0.04 0.13 0.55 -0.75 4.18 4.07 3k2yA1 ILE 63 HB 0.04 -0.04 0.05 -0.04 1.89 1.90 3k2yA1 ILE 63 HG12 0.01 0.17 0.00 -0.04 1.49 1.63 3k2yA1 ILE 63 HG13 -0.01 0.01 -0.06 -0.04 1.21 1.12 3k2yA1 ILE 63 HG23 -0.04 0.03 -0.15 -0.04 0.93 0.72 3k2yA1 ILE 63 HD13 -0.10 -0.01 -0.18 -0.04 0.88 0.56 3k2yA1 ALA 64 H -0.12 0.53 0.31 -0.55 8.40 8.57 3k2yA1 ALA 64 HA -0.07 -0.01 0.34 -0.75 4.34 3.84 3k2yA1 ALA 64 HB3 -0.52 0.00 0.09 -0.04 1.41 0.94 3k2yA1 ARG 65 H -0.02 0.15 0.16 -0.55 8.46 8.20 3k2yA1 ARG 65 HA -0.01 0.11 0.40 -0.75 4.34 4.08 3k2yA1 ARG 65 HB2 0.02 0.04 0.13 -0.04 1.90 2.05 3k2yA1 ARG 65 HB3 0.08 -0.00 0.11 -0.04 1.80 1.94 3k2yA1 ARG 65 HG2 0.06 0.01 -0.14 -0.04 1.67 1.56 3k2yA1 ARG 65 HG3 0.03 -0.03 0.09 -0.04 1.67 1.72 3k2yA1 ARG 65 HD2 0.05 0.00 0.00 -0.04 3.22 3.23 3k2yA1 ARG 65 HD3 0.03 0.03 0.01 -0.04 3.22 3.26 3k2yA1 TYR 66 H -0.16 0.07 -0.30 -0.55 8.29 7.35 3k2yA1 TYR 66 HA 0.02 0.17 0.62 -0.75 4.56 4.61 3k2yA1 TYR 66 HB2 0.02 0.06 0.17 -0.04 3.06 3.27 3k2yA1 TYR 66 HB3 0.02 0.01 0.06 -0.04 2.98 3.02 3k2yA1 TYR 66 HD2 0.03 0.00 -0.04 -0.04 7.15 7.10 3k2yA1 TYR 66 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 3k2yA1 GLN 67 H -0.18 0.36 -0.54 -0.55 8.47 7.57 3k2yA1 GLN 67 HA 0.02 0.17 0.67 -0.75 4.36 4.46 3k2yA1 GLN 67 HB2 -0.16 0.05 -0.01 -0.04 2.15 1.98 3k2yA1 GLN 67 HB3 0.06 0.01 0.15 -0.04 2.02 2.19 3k2yA1 GLN 67 HG2 -0.00 0.16 -0.12 -0.04 2.40 2.39 3k2yA1 GLN 67 HG3 -0.98 -0.18 -0.42 -0.04 2.39 0.77 3k2yA1 GLN 67 HE21 0.09 -0.03 0.05 -0.04 6.97 7.03 3k2yA1 GLN 67 HE22 0.15 0.08 0.04 -0.04 7.69 7.92 3k2yA1 ASN 68 H -0.01 0.14 -0.12 -0.55 8.53 8.00 3k2yA1 ASN 68 HA 0.09 0.10 0.41 -0.75 4.76 4.61 3k2yA1 ASN 68 HB2 0.02 0.18 0.21 -0.04 2.88 3.25 3k2yA1 ASN 68 HB3 0.04 -0.01 -0.04 -0.04 2.79 2.73 3k2yA1 ASN 68 HD21 0.05 -0.07 -0.18 -0.04 7.03 6.79 3k2yA1 ASN 68 HD22 0.03 -0.04 -0.09 -0.04 7.74 7.59 3k2yA1 GLN 69 H 0.02 0.13 0.02 -0.55 8.47 8.10 3k2yA1 GLN 69 HA 0.01 0.02 0.33 -0.75 4.36 3.98 3k2yA1 GLN 69 HB2 0.00 0.00 0.09 -0.04 2.15 2.21 3k2yA1 GLN 69 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 3k2yA1 GLN 69 HG2 -0.03 -0.01 -0.47 -0.04 2.40 1.85 3k2yA1 GLN 69 HG3 -0.01 0.00 -0.05 -0.04 2.39 2.29 3k2yA1 GLN 69 HE21 -0.04 0.01 -0.05 -0.04 6.97 6.85 3k2yA1 GLN 69 HE22 -0.06 -0.02 -0.14 -0.04 7.69 7.43 3k2yA1 PRO 70 HA -0.14 0.06 0.40 -0.51 4.44 4.24 3k2yA1 PRO 70 HB2 -0.78 0.02 0.04 -0.04 2.28 1.51 3k2yA1 PRO 70 HB3 -0.34 0.05 0.02 -0.04 2.02 1.71 3k2yA1 PRO 70 HG2 -0.18 0.08 -0.04 -0.04 2.03 1.85 3k2yA1 PRO 70 HG3 -0.13 0.04 -0.00 -0.04 2.03 1.90 3k2yA1 PRO 70 HD2 -0.09 0.23 -0.58 -0.04 3.68 3.20 3k2yA1 PRO 70 HD3 -0.05 0.03 -0.11 -0.04 3.65 3.47 3k2yA1 TYR 71 H -0.29 0.31 -0.05 -0.55 8.29 7.71 3k2yA1 TYR 71 HA 0.00 0.02 0.43 -0.75 4.56 4.25 3k2yA1 TYR 71 HB2 0.01 0.13 0.07 -0.04 3.06 3.23 3k2yA1 TYR 71 HB3 0.01 -0.03 0.01 -0.04 2.98 2.93 3k2yA1 TYR 71 HD2 -0.02 0.16 0.04 -0.04 7.15 7.29 3k2yA1 TYR 71 HE2 -0.05 -0.00 -0.03 -0.04 6.85 6.73 3k2yA1 ALA 72 H 0.08 0.51 -0.24 -0.55 8.40 8.20 3k2yA1 ALA 72 HA 0.08 0.01 0.36 -0.75 4.34 4.04 3k2yA1 ALA 72 HB3 0.05 0.06 0.01 -0.04 1.41 1.50 3k2yA1 THR 73 H 0.01 0.52 -0.16 -0.55 8.28 8.10 3k2yA1 THR 73 HA 0.02 0.03 0.44 -0.75 4.39 4.13 3k2yA1 THR 73 HB -0.02 0.13 0.14 -0.04 4.32 4.52 3k2yA1 THR 73 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.10 3k2yA1 LEU 74 H 0.01 0.42 -0.08 -0.55 8.37 8.19 3k2yA1 LEU 74 HA 0.02 0.04 0.41 -0.75 4.35 4.07 3k2yA1 LEU 74 HB2 0.09 0.08 0.12 -0.04 1.64 1.89 3k2yA1 LEU 74 HB3 0.06 -0.05 -0.03 -0.04 1.64 1.58 3k2yA1 LEU 74 HG -0.04 0.21 0.03 -0.04 1.64 1.80 3k2yA1 LEU 74 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 3k2yA1 LEU 74 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 3k2yA1 MET 75 H 0.07 0.61 -0.15 -0.55 8.47 8.46 3k2yA1 MET 75 HA 0.06 0.19 0.48 -0.75 4.52 4.50 3k2yA1 MET 75 HB2 0.07 0.10 0.12 -0.04 2.15 2.41 3k2yA1 MET 75 HB3 0.06 -0.07 0.04 -0.04 2.03 2.03 3k2yA1 MET 75 HG2 0.08 0.02 0.04 -0.04 2.63 2.74 3k2yA1 MET 75 HG3 0.11 0.03 0.02 -0.04 2.56 2.67 3k2yA1 MET 75 HE3 0.08 -0.01 -0.18 -0.04 2.10 1.94 3k2yA1 ASP 76 H 0.04 0.38 -0.31 -0.55 8.40 7.96 3k2yA1 ASP 76 HA 0.03 0.03 0.49 -0.75 4.63 4.43 3k2yA1 ASP 76 HB2 0.02 0.14 0.16 -0.04 2.71 3.00 3k2yA1 ASP 76 HB3 0.02 -0.06 0.09 -0.04 2.70 2.70 3k2yA1 GLN 77 H 0.03 0.30 -0.51 -0.55 8.47 7.75 3k2yA1 GLN 77 HA 0.02 0.10 0.67 -0.75 4.36 4.39 3k2yA1 GLN 77 HB2 0.02 0.10 0.14 -0.04 2.15 2.37 3k2yA1 GLN 77 HB3 0.02 -0.07 0.18 -0.04 2.02 2.11 3k2yA1 GLN 77 HG2 0.01 -0.05 -0.00 -0.04 2.40 2.32 3k2yA1 GLN 77 HG3 0.02 0.33 0.05 -0.04 2.39 2.75 3k2yA1 GLN 77 HE21 -0.00 -0.06 -0.07 -0.04 6.97 6.80 3k2yA1 GLN 77 HE22 0.00 0.01 -0.08 -0.04 7.69 7.58 3k2yA1 GLY 78 H 0.03 0.37 -0.55 -0.55 8.43 7.74 3k2yA1 GLY 78 HA2 0.03 0.02 0.28 -0.51 4.01 3.84 3k2yA1 GLY 78 HA3 0.03 0.07 0.58 -0.51 4.01 4.18 3k2yA1 GLN 79 H 0.05 0.29 -0.16 -0.55 8.47 8.10 3k2yA1 GLN 79 HA 0.06 0.02 0.41 -0.75 4.36 4.10 3k2yA1 GLN 79 HB2 0.07 -0.04 -0.19 -0.04 2.15 1.94 3k2yA1 GLN 79 HB3 0.07 -0.05 -0.08 -0.04 2.02 1.92 3k2yA1 GLN 79 HG2 0.04 0.01 -0.05 -0.04 2.40 2.36 3k2yA1 GLN 79 HG3 0.04 0.19 0.03 -0.04 2.39 2.61 3k2yA1 GLN 79 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 3k2yA1 GLN 79 HE22 0.03 0.03 -0.03 -0.04 7.69 7.68 3k2yA1 ARG 80 H 0.09 0.17 0.23 -0.55 8.46 8.40 3k2yA1 ARG 80 HA 0.10 0.13 0.79 -0.75 4.34 4.60 3k2yA1 ARG 80 HB2 0.11 0.04 0.33 -0.04 1.90 2.34 3k2yA1 ARG 80 HB3 0.12 -0.01 0.09 -0.04 1.80 1.96 3k2yA1 ARG 80 HG2 0.09 0.05 0.03 -0.04 1.67 1.80 3k2yA1 ARG 80 HG3 0.11 0.06 0.14 -0.04 1.67 1.94 3k2yA1 ARG 80 HD2 0.14 0.00 0.05 -0.04 3.22 3.37 3k2yA1 ARG 80 HD3 0.32 -0.02 0.06 -0.04 3.22 3.54 3k2yA1 LEU 81 H 0.12 0.23 0.22 -0.55 8.37 8.39 3k2yA1 LEU 81 HA 0.17 0.32 1.19 -0.75 4.35 5.28 3k2yA1 LEU 81 HB2 0.09 -0.00 0.05 -0.04 1.64 1.74 3k2yA1 LEU 81 HB3 0.05 -0.02 -0.04 -0.04 1.64 1.58 3k2yA1 LEU 81 HG 0.08 0.04 -0.10 -0.04 1.64 1.61 3k2yA1 LEU 81 HD13 0.10 0.06 -0.48 -0.04 0.93 0.57 3k2yA1 LEU 81 HD23 0.15 -0.01 -0.07 -0.04 0.89 0.91 3k2yA1 TYR 82 H -0.02 0.60 0.41 -0.55 8.29 8.73 3k2yA1 TYR 82 HA 0.04 0.06 0.63 -0.75 4.56 4.54 3k2yA1 TYR 82 HB2 0.02 0.17 0.25 -0.04 3.06 3.46 3k2yA1 TYR 82 HB3 0.04 0.04 -0.12 -0.04 2.98 2.89 3k2yA1 TYR 82 HD2 0.02 0.04 -0.18 -0.04 7.15 6.99 3k2yA1 TYR 82 HE2 -0.08 -0.00 -0.29 -0.04 6.85 6.44 3k2yA1 GLY 83 H 0.17 0.53 0.27 -0.55 8.43 8.85 3k2yA1 GLY 83 HA2 -0.05 0.28 0.99 -0.51 4.01 4.72 3k2yA1 GLY 83 HA3 0.00 -0.04 0.17 -0.51 4.01 3.63 3k2yA1 ILE 84 H 0.07 0.32 0.19 -0.55 8.25 8.28 3k2yA1 ILE 84 HA 0.04 0.26 0.90 -0.75 4.18 4.63 3k2yA1 ILE 84 HB 0.10 -0.05 0.08 -0.04 1.89 1.98 3k2yA1 ILE 84 HG12 -0.01 0.04 -0.19 -0.04 1.49 1.28 3k2yA1 ILE 84 HG13 -0.07 -0.09 -0.44 -0.04 1.21 0.57 3k2yA1 ILE 84 HG23 0.00 0.03 -0.31 -0.04 0.93 0.61 3k2yA1 ILE 84 HD13 -0.42 0.01 -0.12 -0.04 0.88 0.31 3k2yA1 VAL 85 H 0.02 0.92 0.22 -0.55 8.24 8.85 3k2yA1 VAL 85 HA 0.01 0.07 0.48 -0.75 4.13 3.94 3k2yA1 VAL 85 HB 0.01 -0.20 0.21 -0.04 2.12 2.10 3k2yA1 VAL 85 HG13 0.01 -0.00 -0.28 -0.04 0.97 0.66 3k2yA1 VAL 85 HG23 0.00 0.07 -0.09 -0.04 0.95 0.90 3k2yA1 THR 86 H 0.02 0.62 0.51 -0.55 8.28 8.88 3k2yA1 THR 86 HA 0.04 0.15 0.79 -0.75 4.39 4.62 3k2yA1 THR 86 HB 0.04 -0.07 -0.07 -0.04 4.32 4.18 3k2yA1 THR 86 HG23 0.04 -0.04 -0.25 -0.04 1.22 0.93 3k2yA1 VAL 87 H 0.03 0.36 0.26 -0.55 8.24 8.35 3k2yA1 VAL 87 HA 0.05 0.16 0.79 -0.75 4.13 4.38 3k2yA1 VAL 87 HB 0.11 -0.07 0.01 -0.04 2.12 2.13 3k2yA1 VAL 87 HG13 0.14 0.00 -0.19 -0.04 0.97 0.88 3k2yA1 VAL 87 HG23 0.06 0.02 -0.21 -0.04 0.95 0.77 3k2yA1 LEU 88 H 0.05 0.06 0.10 -0.55 8.37 8.04 3k2yA1 LEU 88 HA 0.04 0.36 1.08 -0.75 4.35 5.07 3k2yA1 LEU 88 HB2 0.02 0.02 -0.11 -0.04 1.64 1.53 3k2yA1 LEU 88 HB3 0.03 -0.10 0.15 -0.04 1.64 1.67 3k2yA1 LEU 88 HG 0.02 -0.24 -0.25 -0.04 1.64 1.14 3k2yA1 LEU 88 HD13 0.01 0.08 0.00 -0.04 0.93 0.98 3k2yA1 LEU 88 HD23 0.01 0.03 0.03 -0.04 0.89 0.92 3k2yA1 ASP 89 H 0.04 0.08 0.14 -0.55 8.40 8.11 3k2yA1 ASP 89 HA 0.02 0.04 0.37 -0.75 4.63 4.31 3k2yA1 ASP 89 HB2 0.14 0.12 -0.24 -0.04 2.71 2.69 3k2yA1 ASP 89 HB3 0.01 -0.03 0.20 -0.04 2.70 2.84 3k2yA1 GLN 90 H 0.02 0.08 -0.13 -0.55 8.47 7.90 3k2yA1 GLN 90 HA 0.02 0.20 0.31 -0.75 4.36 4.13 3k2yA1 GLN 90 HB2 0.01 0.03 0.08 -0.04 2.15 2.23 3k2yA1 GLN 90 HB3 0.01 -0.04 0.04 -0.04 2.02 1.99 3k2yA1 GLN 90 HG2 0.00 -0.02 -0.12 -0.04 2.40 2.22 3k2yA1 GLN 90 HG3 0.00 0.04 0.09 -0.04 2.39 2.48 3k2yA1 GLN 90 HE21 0.00 0.04 0.00 -0.04 6.97 6.98 3k2yA1 GLN 90 HE22 0.00 -0.10 -0.02 -0.04 7.69 7.53 3k2yA1 GLN 91 H 0.01 0.04 -0.26 -0.55 8.47 7.72 3k2yA1 GLN 91 HA 0.00 0.21 0.68 -0.75 4.36 4.50 3k2yA1 GLN 91 HB2 -0.00 -0.04 0.03 -0.04 2.15 2.10 3k2yA1 GLN 91 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 3k2yA1 GLN 91 HG2 0.00 -0.09 -0.01 -0.04 2.40 2.26 3k2yA1 GLN 91 HG3 -0.00 0.02 0.01 -0.04 2.39 2.38 3k2yA1 GLN 91 HE21 -0.00 0.04 -0.04 -0.04 6.97 6.93 3k2yA1 GLN 91 HE22 0.00 -0.04 -0.06 -0.04 7.69 7.54 3k2yA1 LYS 92 H 0.02 0.35 -0.04 -0.55 8.42 8.19 3k2yA1 LYS 92 HA 0.01 0.16 0.72 -0.75 4.32 4.45 3k2yA1 LYS 92 HB2 0.03 0.05 0.09 -0.04 1.87 2.00 3k2yA1 LYS 92 HB3 0.02 -0.01 0.12 -0.04 1.79 1.88 3k2yA1 LYS 92 HG2 -0.01 0.06 -0.05 -0.04 1.46 1.42 3k2yA1 LYS 92 HG3 -0.01 -0.11 -0.06 -0.04 1.46 1.24 3k2yA1 LYS 92 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.61 3k2yA1 LYS 92 HD3 -0.05 -0.04 0.02 -0.04 1.68 1.57 3k2yA1 LYS 92 HE2 -0.03 0.01 0.02 -0.04 2.99 2.94 3k2yA1 LYS 92 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 3k2yA1 GLN 93 H 0.02 0.07 -0.53 -0.55 8.47 7.48 3k2yA1 GLN 93 HA 0.01 0.09 0.27 -0.75 4.36 3.97 3k2yA1 GLN 93 HB2 -0.00 0.10 -0.01 -0.04 2.15 2.19 3k2yA1 GLN 93 HB3 -0.02 -0.07 0.14 -0.04 2.02 2.04 3k2yA1 GLN 93 HG2 -0.01 0.10 -0.04 -0.04 2.40 2.40 3k2yA1 GLN 93 HG3 -0.01 0.02 -0.37 -0.04 2.39 1.99 3k2yA1 GLN 93 HE21 -0.03 -0.00 -0.11 -0.04 6.97 6.78 3k2yA1 GLN 93 HE22 -0.02 0.04 -0.12 -0.04 7.69 7.54 3k2yA1 HIS 94 H 0.12 0.28 -0.14 -0.55 8.41 8.12 3k2yA1 HIS 94 HA -0.00 0.08 0.57 -0.75 4.63 4.52 3k2yA1 HIS 94 HB2 0.00 -0.04 -0.02 -0.04 3.26 3.16 3k2yA1 HIS 94 HB3 0.00 0.03 -0.14 -0.04 3.20 3.05 3k2yA1 HIS 94 HD2 0.01 -0.09 -0.34 -0.04 6.97 6.51 3k2yA1 HIS 94 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.69 3k2yA1 LEU 95 H -0.85 0.08 0.07 -0.55 8.37 7.12 3k2yA1 LEU 95 HA -0.08 0.24 0.61 -0.75 4.35 4.37 3k2yA1 LEU 95 HB2 -0.10 0.12 -0.49 -0.04 1.64 1.14 3k2yA1 LEU 95 HB3 -0.12 -0.15 0.03 -0.04 1.64 1.36 3k2yA1 LEU 95 HG -0.04 0.10 0.05 -0.04 1.64 1.71 3k2yA1 LEU 95 HD13 -0.06 -0.02 -0.17 -0.04 0.93 0.64 3k2yA1 LEU 95 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 3k2yA1 GLU 96 H -0.04 0.55 0.36 -0.55 8.60 8.93 3k2yA1 GLU 96 HA -0.07 0.30 1.16 -0.75 4.29 4.92 3k2yA1 GLU 96 HB2 0.05 -0.11 0.10 -0.04 2.09 2.08 3k2yA1 GLU 96 HB3 0.02 0.07 0.08 -0.04 1.99 2.12 3k2yA1 GLU 96 HG2 -0.02 0.04 -0.05 -0.04 2.34 2.26 3k2yA1 GLU 96 HG3 -0.03 -0.10 -0.27 -0.04 2.34 1.91 3k2yA1 LEU 97 H -0.03 0.66 0.43 -0.55 8.37 8.88 3k2yA1 LEU 97 HA 0.01 0.16 1.03 -0.75 4.35 4.80 3k2yA1 LEU 97 HB2 -0.05 -0.03 -0.19 -0.04 1.64 1.33 3k2yA1 LEU 97 HB3 -0.00 -0.02 -0.14 -0.04 1.64 1.44 3k2yA1 LEU 97 HG -0.05 -0.03 -0.47 -0.04 1.64 1.05 3k2yA1 LEU 97 HD13 -0.04 -0.00 -0.29 -0.04 0.93 0.55 3k2yA1 LEU 97 HD23 -0.02 0.05 -0.35 -0.04 0.89 0.53 3k2yA1 MET 98 H 0.06 0.50 0.26 -0.55 8.47 8.74 3k2yA1 MET 98 HA -0.02 0.13 0.79 -0.75 4.52 4.66 3k2yA1 MET 98 HB2 0.08 -0.02 0.00 -0.04 2.15 2.18 3k2yA1 MET 98 HB3 0.23 0.01 0.16 -0.04 2.03 2.40 3k2yA1 MET 98 HG2 0.16 -0.00 -0.08 -0.04 2.63 2.67 3k2yA1 MET 98 HG3 0.07 0.02 -0.25 -0.04 2.56 2.36 3k2yA1 MET 98 HE3 -0.05 -0.02 -0.09 -0.04 2.10 1.90 3k2yA1 LEU 99 H -0.14 0.84 0.36 -0.55 8.37 8.88 3k2yA1 LEU 99 HA -0.08 0.17 0.81 -0.75 4.35 4.49 3k2yA1 LEU 99 HB2 -0.29 -0.12 0.17 -0.04 1.64 1.37 3k2yA1 LEU 99 HB3 -0.26 0.07 0.06 -0.04 1.64 1.47 3k2yA1 LEU 99 HG -0.30 -0.01 -0.06 -0.04 1.64 1.23 3k2yA1 LEU 99 HD13 -1.13 -0.01 -0.09 -0.04 0.93 -0.34 3k2yA1 LEU 99 HD23 -0.16 -0.02 -0.23 -0.04 0.89 0.44 3k2yA1 TRP 100 H -0.18 0.69 0.44 -0.55 7.97 8.38 3k2yA1 TRP 100 HA -0.16 0.21 0.95 -0.75 4.62 4.87 3k2yA1 TRP 100 HB2 -1.24 -0.03 -0.08 -0.04 3.23 1.84 3k2yA1 TRP 100 HB3 -0.24 0.04 -0.13 -0.04 3.23 2.85 3k2yA1 TRP 100 HD1 -0.27 0.19 -0.34 -0.04 7.22 6.76 3k2yA1 TRP 100 HE1 -0.06 -0.04 -0.14 -0.04 10.20 9.92 3k2yA1 TRP 100 HE3 -0.00 -0.02 -0.67 -0.04 7.59 6.85 3k2yA1 TRP 100 HZ2 -0.01 -0.01 -0.06 -0.04 7.44 7.32 3k2yA1 TRP 100 HZ3 0.01 0.17 -0.06 -0.04 7.13 7.21 3k2yA1 TRP 100 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 3k2yA1 ARG 101 H 0.14 0.66 0.33 -0.55 8.46 9.04 3k2yA1 ARG 101 HA 0.14 0.28 1.00 -0.75 4.34 5.01 3k2yA1 ARG 101 HB2 0.06 -0.03 -0.03 -0.04 1.90 1.86 3k2yA1 ARG 101 HB3 0.07 -0.05 0.12 -0.04 1.80 1.91 3k2yA1 ARG 101 HG2 0.08 0.00 -0.30 -0.04 1.67 1.41 3k2yA1 ARG 101 HG3 0.09 0.04 -0.02 -0.04 1.67 1.73 3k2yA1 ARG 101 HD2 0.05 0.01 -0.07 -0.04 3.22 3.17 3k2yA1 ARG 101 HD3 0.05 -0.02 -0.08 -0.04 3.22 3.13 3k2yA1 LEU 102 H 0.18 0.76 0.34 -0.55 8.37 9.10 3k2yA1 LEU 102 HA 0.11 0.17 1.02 -0.75 4.35 4.90 3k2yA1 LEU 102 HB2 0.14 -0.02 -0.03 -0.04 1.64 1.69 3k2yA1 LEU 102 HB3 0.02 -0.02 0.17 -0.04 1.64 1.77 3k2yA1 LEU 102 HG -0.66 -0.01 -0.24 -0.04 1.64 0.68 3k2yA1 LEU 102 HD13 -0.15 0.03 -0.03 -0.04 0.93 0.73 3k2yA1 LEU 102 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.70 3k2yA1 GLU 103 H -0.02 0.61 0.31 -0.55 8.60 8.96 3k2yA1 GLU 103 HA -0.00 0.10 0.88 -0.75 4.29 4.51 3k2yA1 GLU 103 HB2 0.02 -0.00 0.09 -0.04 2.09 2.16 3k2yA1 GLU 103 HB3 0.02 0.04 -0.03 -0.04 1.99 1.97 3k2yA1 GLU 103 HG2 0.04 0.02 -0.09 -0.04 2.34 2.26 3k2yA1 GLU 103 HG3 0.05 -0.05 -0.28 -0.04 2.34 2.03 3k2yA1 HIS 104 H 0.07 0.16 0.05 -0.55 8.41 8.14 3k2yA1 HIS 104 HA 0.02 0.20 0.63 -0.75 4.63 4.72 3k2yA1 HIS 104 HB2 0.01 0.01 0.11 -0.04 3.26 3.35 3k2yA1 HIS 104 HB3 0.01 0.04 0.09 -0.04 3.20 3.30 3k2yA1 HIS 104 HD2 0.02 0.04 0.01 -0.04 6.97 6.99 3k2yA1 HIS 104 HE1 -0.03 -0.01 -0.04 -0.04 7.75 7.62