============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 12 1.000 -0.135 3.411 25.462 -99.200 -91.000 TYR 19 0.840 7.368 12.479 11.302 -99.200 -91.000 PHE 30 1.000 3.211 -1.393 -3.359 -99.200 -91.000 TYR 34 0.840 -8.428 -6.577 -6.028 -99.200 -91.000 TYR 36 0.840 -7.762 -8.048 4.336 -99.200 -91.000 PHE 46 1.000 -5.917 -3.834 2.556 -99.200 -91.000 PHE 52 1.000 -3.646 1.478 3.137 -99.200 -91.000 TRP 62 1.040 -0.585 -11.901 4.639 -99.200 -91.000 TRP6 62 1.020 -2.734 -10.961 4.896 -99.200 -91.000 TRP 63 1.040 5.008 -7.071 0.671 -99.200 -91.000 TRP6 63 1.020 4.461 -6.375 -1.516 -99.200 -91.000 TYR 75 0.840 2.380 -7.560 10.036 -99.200 -91.000 TYR 80 0.840 -7.587 -8.919 -1.854 -99.200 -91.000 TRP 92 1.040 -6.551 1.224 -10.014 -99.200 -91.000 TRP6 92 1.020 -6.490 3.497 -9.384 -99.200 -91.000 TYR 93 0.840 -4.679 5.125 -14.135 -99.200 -91.000 PHE 94 1.000 -5.008 3.747 -17.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yt6A17 GLY 1 HA2 -0.01 -0.03 0.14 -0.51 4.01 3.60 2yt6A17 GLY 1 HA3 -0.01 -0.08 0.21 -0.51 4.01 3.62 2yt6A17 SER 2 H -0.01 0.21 0.09 -0.55 8.46 8.21 2yt6A17 SER 2 HA -0.01 0.06 0.51 -0.75 4.49 4.30 2yt6A17 SER 2 HB2 -0.01 0.15 -0.18 -0.04 3.95 3.86 2yt6A17 SER 2 HB3 -0.01 -0.03 -0.11 -0.04 3.93 3.74 2yt6A17 SER 3 H -0.01 0.11 0.12 -0.55 8.46 8.13 2yt6A17 SER 3 HA -0.02 0.03 0.43 -0.75 4.49 4.17 2yt6A17 SER 3 HB2 -0.02 0.03 -0.01 -0.04 3.95 3.92 2yt6A17 SER 3 HB3 -0.02 0.00 0.11 -0.04 3.93 3.98 2yt6A17 GLY 4 H -0.02 0.16 0.23 -0.55 8.43 8.26 2yt6A17 GLY 4 HA2 -0.01 0.13 0.94 -0.51 4.01 4.56 2yt6A17 GLY 4 HA3 -0.01 0.07 0.32 -0.51 4.01 3.87 2yt6A17 SER 5 H -0.01 0.10 0.12 -0.55 8.46 8.12 2yt6A17 SER 5 HA -0.02 -0.01 0.34 -0.75 4.49 4.04 2yt6A17 SER 5 HB2 -0.02 0.04 0.05 -0.04 3.95 3.98 2yt6A17 SER 5 HB3 -0.02 -0.07 0.02 -0.04 3.93 3.82 2yt6A17 SER 6 H -0.02 0.03 0.19 -0.55 8.46 8.11 2yt6A17 SER 6 HA -0.03 0.19 0.66 -0.75 4.49 4.55 2yt6A17 SER 6 HB2 -0.04 -0.05 0.03 -0.04 3.95 3.86 2yt6A17 SER 6 HB3 -0.03 0.04 0.15 -0.04 3.93 4.05 2yt6A17 GLY 7 H -0.02 -0.02 0.06 -0.55 8.43 7.89 2yt6A17 GLY 7 HA2 -0.02 -0.04 0.36 -0.51 4.01 3.80 2yt6A17 GLY 7 HA3 -0.02 0.11 0.30 -0.51 4.01 3.89 2yt6A17 ALA 8 H -0.03 0.11 0.03 -0.55 8.40 7.97 2yt6A17 ALA 8 HA -0.04 0.25 0.94 -0.75 4.34 4.73 2yt6A17 ALA 8 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.38 2yt6A17 SER 9 H -0.04 0.29 0.02 -0.55 8.46 8.18 2yt6A17 SER 9 HA -0.04 0.18 0.97 -0.75 4.49 4.84 2yt6A17 SER 9 HB2 -0.03 0.05 -0.03 -0.04 3.95 3.90 2yt6A17 SER 9 HB3 -0.03 -0.02 -0.10 -0.04 3.93 3.74 2yt6A17 SER 10 H -0.06 0.23 0.16 -0.55 8.46 8.24 2yt6A17 SER 10 HA -0.16 0.15 0.97 -0.75 4.49 4.70 2yt6A17 SER 10 HB2 -0.13 -0.00 -0.09 -0.04 3.95 3.69 2yt6A17 SER 10 HB3 -0.10 0.02 0.01 -0.04 3.93 3.82 2yt6A17 SER 11 H -0.25 0.05 0.20 -0.55 8.46 7.91 2yt6A17 SER 11 HA -0.02 0.23 0.97 -0.75 4.49 4.91 2yt6A17 SER 11 HB2 0.06 0.02 0.02 -0.04 3.95 4.01 2yt6A17 SER 11 HB3 0.01 0.02 -0.04 -0.04 3.93 3.87 2yt6A17 PHE 12 H -0.39 -0.03 0.20 -0.55 8.34 7.56 2yt6A17 PHE 12 HA 0.00 0.27 0.90 -0.75 4.62 5.04 2yt6A17 PHE 12 HB2 0.00 -0.03 0.11 -0.04 3.15 3.19 2yt6A17 PHE 12 HB3 0.00 0.02 -0.00 -0.04 3.06 3.04 2yt6A17 PHE 12 HD2 0.00 -0.01 -0.15 -0.04 7.28 7.08 2yt6A17 PHE 12 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 2yt6A17 PHE 12 HZ 0.00 0.03 -0.01 -0.04 7.32 7.30 2yt6A17 SER 13 H 0.28 0.19 0.07 -0.55 8.46 8.46 2yt6A17 SER 13 HA 0.14 0.00 0.49 -0.75 4.49 4.36 2yt6A17 SER 13 HB2 -0.01 0.08 -0.43 -0.04 3.95 3.56 2yt6A17 SER 13 HB3 0.05 0.00 -0.05 -0.04 3.93 3.88 2yt6A17 VAL 14 H 0.15 0.11 0.12 -0.55 8.24 8.07 2yt6A17 VAL 14 HA 0.08 0.11 0.66 -0.75 4.13 4.22 2yt6A17 VAL 14 HB 0.06 0.05 0.09 -0.04 2.12 2.28 2yt6A17 VAL 14 HG13 0.09 -0.01 -0.01 -0.04 0.97 0.99 2yt6A17 VAL 14 HG23 0.08 0.01 -0.08 -0.04 0.95 0.92 2yt6A17 VAL 15 H 0.05 0.12 0.19 -0.55 8.24 8.05 2yt6A17 VAL 15 HA 0.05 0.23 0.93 -0.75 4.13 4.58 2yt6A17 VAL 15 HB 0.04 -0.05 0.07 -0.04 2.12 2.13 2yt6A17 VAL 15 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 2yt6A17 VAL 15 HG23 0.04 0.01 -0.14 -0.04 0.95 0.81 2yt6A17 SER 16 H 0.06 0.25 0.14 -0.55 8.46 8.37 2yt6A17 SER 16 HA 0.14 0.08 0.98 -0.75 4.49 4.94 2yt6A17 SER 16 HB2 0.05 0.06 0.15 -0.04 3.95 4.16 2yt6A17 SER 16 HB3 0.12 0.06 0.05 -0.04 3.93 4.12 2yt6A17 SER 17 H 0.17 0.08 0.12 -0.55 8.46 8.29 2yt6A17 SER 17 HA 0.08 0.08 0.32 -0.75 4.49 4.22 2yt6A17 SER 17 HB2 0.03 0.02 0.13 -0.04 3.95 4.09 2yt6A17 SER 17 HB3 0.15 0.01 -0.03 -0.04 3.93 4.02 2yt6A17 SER 18 H 0.09 0.09 0.09 -0.55 8.46 8.18 2yt6A17 SER 18 HA 0.05 0.23 0.55 -0.75 4.49 4.57 2yt6A17 SER 18 HB2 0.04 0.00 0.13 -0.04 3.95 4.08 2yt6A17 SER 18 HB3 0.05 -0.04 0.20 -0.04 3.93 4.10 2yt6A17 TYR 19 H 0.23 0.56 -0.58 -0.55 8.29 7.95 2yt6A17 TYR 19 HA 0.00 0.20 0.88 -0.75 4.56 4.89 2yt6A17 TYR 19 HB2 0.01 0.03 0.03 -0.04 3.06 3.08 2yt6A17 TYR 19 HB3 0.01 -0.11 -0.20 -0.04 2.98 2.63 2yt6A17 TYR 19 HD2 0.01 -0.01 -0.12 -0.04 7.15 6.98 2yt6A17 TYR 19 HE2 0.01 -0.08 -0.01 -0.04 6.85 6.73 2yt6A17 PRO 20 HA -0.17 0.07 0.41 -0.51 4.44 4.24 2yt6A17 PRO 20 HB2 -0.04 0.04 -0.15 -0.04 2.28 2.09 2yt6A17 PRO 20 HB3 -0.04 0.03 0.04 -0.04 2.02 2.01 2yt6A17 PRO 20 HG2 0.05 -0.02 0.05 -0.04 2.03 2.08 2yt6A17 PRO 20 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 2yt6A17 PRO 20 HD2 0.17 0.06 0.20 -0.04 3.68 4.07 2yt6A17 PRO 20 HD3 0.04 0.18 0.16 -0.04 3.65 3.98 2yt6A17 THR 21 H -0.19 0.17 0.14 -0.55 8.28 7.86 2yt6A17 THR 21 HA -0.18 0.10 0.85 -0.75 4.39 4.41 2yt6A17 THR 21 HB -0.07 -0.02 -0.01 -0.04 4.32 4.18 2yt6A17 THR 21 HG23 -0.31 0.04 -0.07 -0.04 1.22 0.83 2yt6A17 GLY 22 H 0.01 0.12 0.13 -0.55 8.43 8.14 2yt6A17 GLY 22 HA2 0.01 -0.04 0.35 -0.51 4.01 3.83 2yt6A17 GLY 22 HA3 -0.00 0.16 0.48 -0.51 4.01 4.14 2yt6A17 LEU 23 H 0.03 0.07 -0.01 -0.55 8.37 7.91 2yt6A17 LEU 23 HA 0.00 0.13 0.33 -0.75 4.35 4.05 2yt6A17 LEU 23 HB2 0.03 -0.04 -0.01 -0.04 1.64 1.58 2yt6A17 LEU 23 HB3 0.02 0.02 0.02 -0.04 1.64 1.66 2yt6A17 LEU 23 HG 0.02 0.01 -0.21 -0.04 1.64 1.42 2yt6A17 LEU 23 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.94 2yt6A17 LEU 23 HD23 0.06 0.01 -0.02 -0.04 0.89 0.89 2yt6A17 THR 24 H 0.01 -0.10 -0.31 -0.55 8.28 7.34 2yt6A17 THR 24 HA 0.01 0.06 0.34 -0.75 4.39 4.04 2yt6A17 THR 24 HB 0.01 -0.03 0.06 -0.04 4.32 4.32 2yt6A17 THR 24 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 2yt6A17 GLY 25 H 0.00 0.08 0.10 -0.55 8.43 8.05 2yt6A17 GLY 25 HA2 -0.01 -0.02 0.40 -0.51 4.01 3.87 2yt6A17 GLY 25 HA3 -0.01 0.07 0.44 -0.51 4.01 4.01 2yt6A17 GLY 26 H -0.01 0.41 0.19 -0.55 8.43 8.46 2yt6A17 GLY 26 HA2 -0.01 -0.01 0.30 -0.51 4.01 3.79 2yt6A17 GLY 26 HA3 -0.01 0.06 0.56 -0.51 4.01 4.11 2yt6A17 VAL 27 H -0.00 0.13 0.13 -0.55 8.24 7.95 2yt6A17 VAL 27 HA -0.02 0.27 0.90 -0.75 4.13 4.53 2yt6A17 VAL 27 HB 0.00 -0.07 0.05 -0.04 2.12 2.06 2yt6A17 VAL 27 HG13 0.02 0.04 -0.12 -0.04 0.97 0.87 2yt6A17 VAL 27 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.86 2yt6A17 THR 28 H 0.02 0.24 0.21 -0.55 8.28 8.21 2yt6A17 THR 28 HA 0.06 0.16 0.95 -0.75 4.39 4.81 2yt6A17 THR 28 HB 0.30 -0.02 0.05 -0.04 4.32 4.61 2yt6A17 THR 28 HG23 0.11 0.03 -0.01 -0.04 1.22 1.30 2yt6A17 ILE 29 H 0.05 0.15 0.16 -0.55 8.25 8.06 2yt6A17 ILE 29 HA 0.14 0.12 0.56 -0.75 4.18 4.25 2yt6A17 ILE 29 HB -0.00 -0.03 0.15 -0.04 1.89 1.96 2yt6A17 ILE 29 HG12 0.02 0.04 -0.02 -0.04 1.49 1.49 2yt6A17 ILE 29 HG13 0.00 0.04 -0.00 -0.04 1.21 1.21 2yt6A17 ILE 29 HG23 0.01 -0.04 -0.13 -0.04 0.93 0.73 2yt6A17 ILE 29 HD13 0.03 0.01 -0.07 -0.04 0.88 0.80 2yt6A17 PHE 30 H 0.24 0.25 0.29 -0.55 8.34 8.56 2yt6A17 PHE 30 HA 0.07 0.09 0.82 -0.75 4.62 4.85 2yt6A17 PHE 30 HB2 0.11 0.09 -0.03 -0.04 3.15 3.28 2yt6A17 PHE 30 HB3 0.10 0.01 -0.24 -0.04 3.06 2.89 2yt6A17 PHE 30 HD2 0.10 0.04 -0.71 -0.04 7.28 6.67 2yt6A17 PHE 30 HE2 0.18 0.04 -0.08 -0.04 7.38 7.47 2yt6A17 PHE 30 HZ -0.01 0.02 -0.04 -0.04 7.32 7.25 2yt6A17 VAL 31 H 0.07 0.80 0.30 -0.55 8.24 8.86 2yt6A17 VAL 31 HA 0.05 0.28 0.94 -0.75 4.13 4.64 2yt6A17 VAL 31 HB -0.05 0.01 0.01 -0.04 2.12 2.04 2yt6A17 VAL 31 HG13 -0.53 -0.04 -0.24 -0.04 0.97 0.12 2yt6A17 VAL 31 HG23 -0.03 -0.01 -0.21 -0.04 0.95 0.66 2yt6A17 ALA 32 H 0.03 0.31 0.21 -0.55 8.40 8.41 2yt6A17 ALA 32 HA 0.01 0.11 0.74 -0.75 4.34 4.45 2yt6A17 ALA 32 HB3 0.30 0.04 -0.01 -0.04 1.41 1.70 2yt6A17 LEU 33 H -0.24 0.48 0.29 -0.55 8.37 8.36 2yt6A17 LEU 33 HA -0.53 0.07 0.55 -0.75 4.35 3.69 2yt6A17 LEU 33 HB2 -1.46 0.09 0.08 -0.04 1.64 0.31 2yt6A17 LEU 33 HB3 -0.55 -0.02 0.07 -0.04 1.64 1.10 2yt6A17 LEU 33 HG -0.27 0.15 0.17 -0.04 1.64 1.65 2yt6A17 LEU 33 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.72 2yt6A17 LEU 33 HD23 -0.39 -0.04 -0.17 -0.04 0.89 0.25 2yt6A17 TYR 34 H -0.22 0.15 0.02 -0.55 8.29 7.70 2yt6A17 TYR 34 HA -0.02 0.21 0.93 -0.75 4.56 4.93 2yt6A17 TYR 34 HB2 -0.23 -0.01 -0.08 -0.04 3.06 2.71 2yt6A17 TYR 34 HB3 -0.15 0.04 0.06 -0.04 2.98 2.89 2yt6A17 TYR 34 HD2 -0.39 -0.02 0.03 -0.04 7.15 6.73 2yt6A17 TYR 34 HE2 -0.14 0.08 0.04 -0.04 6.85 6.80 2yt6A17 ASP 35 H 0.16 0.18 0.14 -0.55 8.40 8.33 2yt6A17 ASP 35 HA 0.13 -0.06 0.59 -0.75 4.63 4.54 2yt6A17 ASP 35 HB2 0.03 0.10 0.05 -0.04 2.71 2.85 2yt6A17 ASP 35 HB3 0.06 -0.07 0.16 -0.04 2.70 2.81 2yt6A17 TYR 36 H -0.13 0.37 0.30 -0.55 8.29 8.28 2yt6A17 TYR 36 HA -0.12 0.18 0.90 -0.75 4.56 4.77 2yt6A17 TYR 36 HB2 -0.12 0.02 -0.14 -0.04 3.06 2.79 2yt6A17 TYR 36 HB3 -2.09 -0.01 0.02 -0.04 2.98 0.86 2yt6A17 TYR 36 HD2 -0.46 0.03 -0.07 -0.04 7.15 6.60 2yt6A17 TYR 36 HE2 0.08 -0.04 -0.08 -0.04 6.85 6.78 2yt6A17 GLU 37 H -1.57 0.20 0.12 -0.55 8.60 6.80 2yt6A17 GLU 37 HA -0.32 0.11 0.88 -0.75 4.29 4.21 2yt6A17 GLU 37 HB2 -0.23 0.05 -0.16 -0.04 2.09 1.71 2yt6A17 GLU 37 HB3 -0.37 -0.02 0.03 -0.04 1.99 1.60 2yt6A17 GLU 37 HG2 -0.19 0.08 -0.42 -0.04 2.34 1.77 2yt6A17 GLU 37 HG3 -0.14 -0.02 -0.05 -0.04 2.34 2.08 2yt6A17 ALA 38 H -0.12 0.08 -0.03 -0.55 8.40 7.78 2yt6A17 ALA 38 HA 0.20 -0.02 0.17 -0.75 4.34 3.94 2yt6A17 ALA 38 HB3 0.04 0.06 -0.37 -0.04 1.41 1.09 2yt6A17 ARG 39 H 0.06 0.10 0.26 -0.55 8.46 8.33 2yt6A17 ARG 39 HA -0.08 0.09 0.40 -0.75 4.34 4.00 2yt6A17 ARG 39 HB2 -0.01 -0.09 0.18 -0.04 1.90 1.94 2yt6A17 ARG 39 HB3 -0.03 -0.00 0.03 -0.04 1.80 1.76 2yt6A17 ARG 39 HG2 -0.03 0.00 0.07 -0.04 1.67 1.68 2yt6A17 ARG 39 HG3 -0.06 0.15 0.16 -0.04 1.67 1.88 2yt6A17 ARG 39 HD2 0.23 0.01 0.06 -0.04 3.22 3.48 2yt6A17 ARG 39 HD3 0.13 -0.04 0.07 -0.04 3.22 3.33 2yt6A17 THR 40 H -0.04 0.04 -0.02 -0.55 8.28 7.71 2yt6A17 THR 40 HA -0.05 0.26 0.89 -0.75 4.39 4.74 2yt6A17 THR 40 HB -0.06 0.05 0.12 -0.04 4.32 4.39 2yt6A17 THR 40 HG23 -0.06 0.01 -0.16 -0.04 1.22 0.96 2yt6A17 THR 41 H -0.05 0.19 0.10 -0.55 8.28 7.97 2yt6A17 THR 41 HA -0.05 0.10 0.31 -0.75 4.39 3.99 2yt6A17 THR 41 HB -0.05 0.01 0.02 -0.04 4.32 4.26 2yt6A17 THR 41 HG23 -0.06 0.01 0.03 -0.04 1.22 1.16 2yt6A17 GLU 42 H -0.07 -0.11 -0.71 -0.55 8.60 7.16 2yt6A17 GLU 42 HA -0.21 0.11 0.45 -0.75 4.29 3.88 2yt6A17 GLU 42 HB2 -0.05 -0.06 -0.01 -0.04 2.09 1.93 2yt6A17 GLU 42 HB3 0.05 0.01 0.00 -0.04 1.99 2.01 2yt6A17 GLU 42 HG2 -0.05 0.04 -0.03 -0.04 2.34 2.26 2yt6A17 GLU 42 HG3 -0.05 -0.05 -0.00 -0.04 2.34 2.20 2yt6A17 ASP 43 H -0.07 0.25 -0.02 -0.55 8.40 8.00 2yt6A17 ASP 43 HA 0.06 0.05 0.68 -0.75 4.63 4.66 2yt6A17 ASP 43 HB2 0.04 -0.11 0.13 -0.04 2.71 2.73 2yt6A17 ASP 43 HB3 0.28 0.11 0.13 -0.04 2.70 3.18 2yt6A17 LEU 44 H 0.23 0.67 0.21 -0.55 8.37 8.93 2yt6A17 LEU 44 HA 0.06 0.26 0.66 -0.75 4.35 4.57 2yt6A17 LEU 44 HB2 0.06 -0.16 -0.26 -0.04 1.64 1.24 2yt6A17 LEU 44 HB3 0.09 0.01 -0.28 -0.04 1.64 1.41 2yt6A17 LEU 44 HG 0.04 -0.06 -0.37 -0.04 1.64 1.21 2yt6A17 LEU 44 HD13 -0.02 0.05 -0.30 -0.04 0.93 0.63 2yt6A17 LEU 44 HD23 0.14 0.00 -0.24 -0.04 0.89 0.75 2yt6A17 SER 45 H 0.10 0.21 0.06 -0.55 8.46 8.29 2yt6A17 SER 45 HA 0.03 -0.04 0.62 -0.75 4.49 4.35 2yt6A17 SER 45 HB2 0.06 0.01 0.16 -0.04 3.95 4.14 2yt6A17 SER 45 HB3 0.01 0.09 0.02 -0.04 3.93 4.01 2yt6A17 PHE 46 H -0.31 0.26 0.12 -0.55 8.34 7.85 2yt6A17 PHE 46 HA 0.32 0.13 0.82 -0.75 4.62 5.14 2yt6A17 PHE 46 HB2 0.16 0.04 -0.02 -0.04 3.15 3.29 2yt6A17 PHE 46 HB3 -0.81 -0.01 -0.27 -0.04 3.06 1.93 2yt6A17 PHE 46 HD2 0.00 0.08 -0.29 -0.04 7.28 7.03 2yt6A17 PHE 46 HE2 0.02 0.06 -0.02 -0.04 7.38 7.40 2yt6A17 PHE 46 HZ -0.51 -0.01 0.01 -0.04 7.32 6.77 2yt6A17 LYS 47 H 0.45 0.14 0.14 -0.55 8.42 8.59 2yt6A17 LYS 47 HA 0.10 0.12 0.99 -0.75 4.32 4.77 2yt6A17 LYS 47 HB2 0.11 -0.01 -0.06 -0.04 1.87 1.87 2yt6A17 LYS 47 HB3 0.07 0.05 0.02 -0.04 1.79 1.89 2yt6A17 LYS 47 HG2 0.08 -0.08 -0.37 -0.04 1.46 1.05 2yt6A17 LYS 47 HG3 0.05 0.03 -0.09 -0.04 1.46 1.41 2yt6A17 LYS 47 HD2 0.02 -0.05 0.04 -0.04 1.69 1.66 2yt6A17 LYS 47 HD3 -0.01 0.26 0.03 -0.04 1.68 1.91 2yt6A17 LYS 47 HE2 -0.01 -0.03 -0.09 -0.04 2.99 2.82 2yt6A17 LYS 47 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.90 2yt6A17 LYS 48 H 0.09 0.09 0.00 -0.55 8.42 8.04 2yt6A17 LYS 48 HA 0.03 0.15 0.06 -0.75 4.32 3.81 2yt6A17 LYS 48 HB2 0.04 -0.14 -0.24 -0.04 1.87 1.49 2yt6A17 LYS 48 HB3 0.02 -0.04 0.09 -0.04 1.79 1.82 2yt6A17 LYS 48 HG2 -0.06 -0.04 -0.24 -0.04 1.46 1.08 2yt6A17 LYS 48 HG3 -0.15 0.12 -0.08 -0.04 1.46 1.32 2yt6A17 LYS 48 HD2 -0.00 0.13 0.15 -0.04 1.69 1.93 2yt6A17 LYS 48 HD3 0.02 -0.09 0.03 -0.04 1.68 1.60 2yt6A17 LYS 48 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 2yt6A17 LYS 48 HE3 -0.05 -0.02 0.03 -0.04 2.99 2.90 2yt6A17 GLY 49 H -0.10 0.53 0.42 -0.55 8.43 8.74 2yt6A17 GLY 49 HA2 -0.26 -0.03 0.31 -0.51 4.01 3.51 2yt6A17 GLY 49 HA3 -0.09 0.19 0.82 -0.51 4.01 4.41 2yt6A17 GLU 50 H 0.06 0.19 0.28 -0.55 8.60 8.58 2yt6A17 GLU 50 HA -0.13 0.17 1.01 -0.75 4.29 4.59 2yt6A17 GLU 50 HB2 0.13 0.06 -0.02 -0.04 2.09 2.22 2yt6A17 GLU 50 HB3 0.32 -0.06 0.12 -0.04 1.99 2.33 2yt6A17 GLU 50 HG2 -0.65 0.07 0.09 -0.04 2.34 1.81 2yt6A17 GLU 50 HG3 -0.13 0.05 0.12 -0.04 2.34 2.33 2yt6A17 ARG 51 H -0.32 0.12 0.21 -0.55 8.46 7.92 2yt6A17 ARG 51 HA -0.08 0.41 0.88 -0.75 4.34 4.80 2yt6A17 ARG 51 HB2 -0.18 -0.05 0.10 -0.04 1.90 1.73 2yt6A17 ARG 51 HB3 -0.07 -0.02 0.08 -0.04 1.80 1.75 2yt6A17 ARG 51 HG2 -0.06 0.02 -0.11 -0.04 1.67 1.48 2yt6A17 ARG 51 HG3 -0.09 0.04 -0.01 -0.04 1.67 1.57 2yt6A17 ARG 51 HD2 -0.04 0.00 -0.03 -0.04 3.22 3.12 2yt6A17 ARG 51 HD3 -0.01 -0.04 -0.07 -0.04 3.22 3.06 2yt6A17 PHE 52 H 0.11 0.37 0.26 -0.55 8.34 8.52 2yt6A17 PHE 52 HA 0.03 0.00 0.50 -0.75 4.62 4.39 2yt6A17 PHE 52 HB2 0.00 0.02 -0.19 -0.04 3.15 2.95 2yt6A17 PHE 52 HB3 0.01 -0.04 -0.31 -0.04 3.06 2.69 2yt6A17 PHE 52 HD2 0.02 -0.02 -0.24 -0.04 7.28 6.99 2yt6A17 PHE 52 HE2 0.11 0.06 -0.06 -0.04 7.38 7.44 2yt6A17 PHE 52 HZ 0.24 -0.16 0.06 -0.04 7.32 7.41 2yt6A17 GLN 53 H 0.12 0.43 -0.03 -0.55 8.47 8.44 2yt6A17 GLN 53 HA 0.07 0.10 0.59 -0.75 4.36 4.38 2yt6A17 GLN 53 HB2 0.03 0.14 0.21 -0.04 2.15 2.49 2yt6A17 GLN 53 HB3 0.01 0.11 -0.04 -0.04 2.02 2.07 2yt6A17 GLN 53 HG2 0.01 0.03 -0.05 -0.04 2.40 2.34 2yt6A17 GLN 53 HG3 0.01 -0.11 -0.08 -0.04 2.39 2.17 2yt6A17 GLN 53 HE21 -0.02 -0.00 -0.04 -0.04 6.97 6.86 2yt6A17 GLN 53 HE22 -0.06 -0.05 0.00 -0.04 7.69 7.55 2yt6A17 ILE 54 H 0.05 0.36 0.22 -0.55 8.25 8.34 2yt6A17 ILE 54 HA -0.04 -0.02 0.35 -0.75 4.18 3.72 2yt6A17 ILE 54 HB -0.13 -0.11 0.21 -0.04 1.89 1.82 2yt6A17 ILE 54 HG12 0.02 0.32 0.15 -0.04 1.49 1.94 2yt6A17 ILE 54 HG13 -0.81 -0.04 -0.07 -0.04 1.21 0.25 2yt6A17 ILE 54 HG23 -0.41 0.01 -0.26 -0.04 0.93 0.23 2yt6A17 ILE 54 HD13 -0.29 -0.00 -0.21 -0.04 0.88 0.34 2yt6A17 ILE 55 H 0.01 0.49 0.61 -0.55 8.25 8.81 2yt6A17 ILE 55 HA -0.01 0.13 0.65 -0.75 4.18 4.19 2yt6A17 ILE 55 HB 0.05 0.03 0.15 -0.04 1.89 2.07 2yt6A17 ILE 55 HG12 0.01 0.01 -0.04 -0.04 1.49 1.43 2yt6A17 ILE 55 HG13 0.03 0.11 0.10 -0.04 1.21 1.41 2yt6A17 ILE 55 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 2yt6A17 ILE 55 HD13 0.04 -0.03 -0.26 -0.04 0.88 0.58 2yt6A17 ASN 56 H 0.01 0.52 0.32 -0.55 8.53 8.84 2yt6A17 ASN 56 HA -0.06 0.22 0.97 -0.75 4.76 5.14 2yt6A17 ASN 56 HB2 0.04 0.06 0.01 -0.04 2.88 2.94 2yt6A17 ASN 56 HB3 0.05 -0.09 0.19 -0.04 2.79 2.90 2yt6A17 ASN 56 HD21 0.03 0.03 0.02 -0.04 7.03 7.07 2yt6A17 ASN 56 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 2yt6A17 ASN 57 H -0.16 0.26 0.03 -0.55 8.53 8.12 2yt6A17 ASN 57 HA -0.59 0.20 0.84 -0.75 4.76 4.45 2yt6A17 ASN 57 HB2 -1.14 0.03 0.09 -0.04 2.88 1.82 2yt6A17 ASN 57 HB3 -0.81 0.01 -0.12 -0.04 2.79 1.83 2yt6A17 ASN 57 HD21 -0.33 0.01 -0.08 -0.04 7.03 6.60 2yt6A17 ASN 57 HD22 -0.18 0.04 -0.03 -0.04 7.74 7.53 2yt6A17 THR 58 H 0.01 0.07 -0.22 -0.55 8.28 7.59 2yt6A17 THR 58 HA 0.02 0.18 0.61 -0.75 4.39 4.44 2yt6A17 THR 58 HB 0.00 0.01 0.06 -0.04 4.32 4.35 2yt6A17 THR 58 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 2yt6A17 GLU 59 H 0.15 0.08 -0.02 -0.55 8.60 8.26 2yt6A17 GLU 59 HA 0.10 0.11 0.72 -0.75 4.29 4.46 2yt6A17 GLU 59 HB2 0.08 0.35 0.28 -0.04 2.09 2.76 2yt6A17 GLU 59 HB3 0.06 -0.13 0.09 -0.04 1.99 1.97 2yt6A17 GLU 59 HG2 0.02 0.03 -0.05 -0.04 2.34 2.30 2yt6A17 GLU 59 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 2yt6A17 GLY 60 H 0.14 0.28 0.12 -0.55 8.43 8.42 2yt6A17 GLY 60 HA2 0.35 0.10 0.20 -0.51 4.01 4.15 2yt6A17 GLY 60 HA3 0.08 0.05 0.26 -0.51 4.01 3.89 2yt6A17 ASP 61 H -0.01 0.02 -0.33 -0.55 8.40 7.53 2yt6A17 ASP 61 HA -0.26 0.06 0.38 -0.75 4.63 4.06 2yt6A17 ASP 61 HB2 0.25 -0.02 0.02 -0.04 2.71 2.92 2yt6A17 ASP 61 HB3 0.22 0.02 -0.01 -0.04 2.70 2.89 2yt6A17 TRP 62 H 0.08 0.13 -0.21 -0.55 7.97 7.43 2yt6A17 TRP 62 HA -0.33 0.11 0.74 -0.75 4.62 4.38 2yt6A17 TRP 62 HB2 -0.18 -0.04 -0.06 -0.04 3.23 2.91 2yt6A17 TRP 62 HB3 -0.08 -0.02 -0.23 -0.04 3.23 2.86 2yt6A17 TRP 62 HD1 -0.13 -0.13 -0.34 -0.04 7.22 6.57 2yt6A17 TRP 62 HE1 -0.10 0.00 -0.09 -0.04 10.20 9.97 2yt6A17 TRP 62 HE3 -0.05 0.00 -0.54 -0.04 7.59 6.96 2yt6A17 TRP 62 HZ2 -0.08 0.01 -0.01 -0.04 7.44 7.31 2yt6A17 TRP 62 HZ3 -0.20 0.04 0.07 -0.04 7.13 7.00 2yt6A17 TRP 62 HH2 -0.07 -0.00 0.03 -0.04 7.19 7.11 2yt6A17 TRP 63 H -0.04 0.68 0.28 -0.55 7.97 8.34 2yt6A17 TRP 63 HA -0.03 0.17 1.03 -0.75 4.62 5.03 2yt6A17 TRP 63 HB2 -0.19 -0.02 0.06 -0.04 3.23 3.05 2yt6A17 TRP 63 HB3 -0.15 0.04 -0.01 -0.04 3.23 3.08 2yt6A17 TRP 63 HD1 -0.06 0.07 -0.28 -0.04 7.22 6.91 2yt6A17 TRP 63 HE1 -0.05 -0.06 -0.49 -0.04 10.20 9.55 2yt6A17 TRP 63 HE3 -0.53 -0.04 -0.09 -0.04 7.59 6.88 2yt6A17 TRP 63 HZ2 -0.02 -0.01 -0.03 -0.04 7.44 7.34 2yt6A17 TRP 63 HZ3 -0.12 0.02 -0.02 -0.04 7.13 6.97 2yt6A17 TRP 63 HH2 0.08 0.00 0.01 -0.04 7.19 7.24 2yt6A17 GLU 64 H 0.21 0.44 0.36 -0.55 8.60 9.06 2yt6A17 GLU 64 HA 0.37 0.37 1.05 -0.75 4.29 5.32 2yt6A17 GLU 64 HB2 0.44 -0.00 0.16 -0.04 2.09 2.65 2yt6A17 GLU 64 HB3 0.17 -0.17 0.33 -0.04 1.99 2.28 2yt6A17 GLU 64 HG2 0.12 -0.07 -0.12 -0.04 2.34 2.23 2yt6A17 GLU 64 HG3 0.17 0.34 0.17 -0.04 2.34 2.98 2yt6A17 ALA 65 H 0.11 0.27 0.23 -0.55 8.40 8.46 2yt6A17 ALA 65 HA 0.06 0.19 1.04 -0.75 4.34 4.87 2yt6A17 ALA 65 HB3 0.07 -0.02 -0.47 -0.04 1.41 0.95 2yt6A17 ARG 66 H 0.09 0.52 0.18 -0.55 8.46 8.71 2yt6A17 ARG 66 HA 0.10 0.27 1.14 -0.75 4.34 5.10 2yt6A17 ARG 66 HB2 0.04 -0.05 -0.03 -0.04 1.90 1.81 2yt6A17 ARG 66 HB3 0.03 -0.06 0.18 -0.04 1.80 1.91 2yt6A17 ARG 66 HG2 0.04 0.16 -0.23 -0.04 1.67 1.60 2yt6A17 ARG 66 HG3 0.03 0.03 -0.08 -0.04 1.67 1.61 2yt6A17 ARG 66 HD2 -0.01 -0.09 -0.01 -0.04 3.22 3.07 2yt6A17 ARG 66 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 2yt6A17 SER 67 H 0.25 0.29 0.00 -0.55 8.46 8.45 2yt6A17 SER 67 HA 0.13 0.07 0.47 -0.75 4.49 4.41 2yt6A17 SER 67 HB2 0.12 -0.35 0.17 -0.04 3.95 3.85 2yt6A17 SER 67 HB3 0.05 -0.05 0.18 -0.04 3.93 4.07 2yt6A17 ILE 68 H -0.18 0.20 0.21 -0.55 8.25 7.93 2yt6A17 ILE 68 HA -0.04 0.29 0.73 -0.75 4.18 4.41 2yt6A17 ILE 68 HB -0.09 -0.02 -0.03 -0.04 1.89 1.71 2yt6A17 ILE 68 HG12 -0.03 0.12 -0.05 -0.04 1.49 1.49 2yt6A17 ILE 68 HG13 -0.09 -0.11 -0.08 -0.04 1.21 0.89 2yt6A17 ILE 68 HG23 -0.04 0.02 0.02 -0.04 0.93 0.89 2yt6A17 ILE 68 HD13 -0.04 -0.01 -0.13 -0.04 0.88 0.66 2yt6A17 ALA 69 H -0.13 -0.07 0.08 -0.55 8.40 7.74 2yt6A17 ALA 69 HA -0.04 0.22 0.63 -0.75 4.34 4.39 2yt6A17 ALA 69 HB3 -0.07 -0.01 0.12 -0.04 1.41 1.40 2yt6A17 THR 70 H -0.01 -0.06 0.05 -0.55 8.28 7.72 2yt6A17 THR 70 HA 0.02 0.21 0.56 -0.75 4.39 4.42 2yt6A17 THR 70 HB 0.04 0.08 0.03 -0.04 4.32 4.44 2yt6A17 THR 70 HG23 0.04 0.01 0.02 -0.04 1.22 1.25 2yt6A17 GLY 71 H 0.03 -0.17 -0.28 -0.55 8.43 7.46 2yt6A17 GLY 71 HA2 0.02 0.35 0.21 -0.51 4.01 4.08 2yt6A17 GLY 71 HA3 0.02 0.18 0.63 -0.51 4.01 4.33 2yt6A17 LYS 72 H 0.09 -0.18 -0.08 -0.55 8.42 7.69 2yt6A17 LYS 72 HA 0.04 0.19 0.45 -0.75 4.32 4.25 2yt6A17 LYS 72 HB2 0.15 -0.09 0.06 -0.04 1.87 1.95 2yt6A17 LYS 72 HB3 0.07 0.01 0.13 -0.04 1.79 1.96 2yt6A17 LYS 72 HG2 0.04 0.10 -0.04 -0.04 1.46 1.52 2yt6A17 LYS 72 HG3 0.08 -0.10 -0.04 -0.04 1.46 1.36 2yt6A17 LYS 72 HD2 0.09 -0.01 0.06 -0.04 1.69 1.79 2yt6A17 LYS 72 HD3 0.04 0.05 0.03 -0.04 1.68 1.76 2yt6A17 LYS 72 HE2 0.07 -0.05 0.00 -0.04 2.99 2.97 2yt6A17 LYS 72 HE3 0.05 -0.00 0.01 -0.04 2.99 3.00 2yt6A17 SER 73 H 0.02 0.26 0.21 -0.55 8.46 8.40 2yt6A17 SER 73 HA 0.05 0.19 0.83 -0.75 4.49 4.80 2yt6A17 SER 73 HB2 -0.01 0.01 0.02 -0.04 3.95 3.93 2yt6A17 SER 73 HB3 0.02 0.09 -0.08 -0.04 3.93 3.93 2yt6A17 GLY 74 H -0.01 0.39 0.21 -0.55 8.43 8.48 2yt6A17 GLY 74 HA2 -0.39 0.16 0.37 -0.51 4.01 3.64 2yt6A17 GLY 74 HA3 -0.14 0.04 0.12 -0.51 4.01 3.52 2yt6A17 TYR 75 H -0.01 0.05 0.22 -0.55 8.29 8.01 2yt6A17 TYR 75 HA 0.12 0.30 0.94 -0.75 4.56 5.16 2yt6A17 TYR 75 HB2 -0.01 -0.09 0.02 -0.04 3.06 2.93 2yt6A17 TYR 75 HB3 0.21 -0.02 -0.16 -0.04 2.98 2.97 2yt6A17 TYR 75 HD2 -0.03 -0.01 -0.14 -0.04 7.15 6.92 2yt6A17 TYR 75 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.71 2yt6A17 ILE 76 H 0.20 0.86 0.32 -0.55 8.25 9.08 2yt6A17 ILE 76 HA 0.20 0.22 1.01 -0.75 4.18 4.86 2yt6A17 ILE 76 HB -0.84 0.05 -0.07 -0.04 1.89 0.99 2yt6A17 ILE 76 HG12 -0.09 0.02 -0.01 -0.04 1.49 1.37 2yt6A17 ILE 76 HG13 -0.14 -0.05 -0.02 -0.04 1.21 0.95 2yt6A17 ILE 76 HG23 -0.39 0.03 -0.22 -0.04 0.93 0.31 2yt6A17 ILE 76 HD13 -0.36 -0.01 -0.23 -0.04 0.88 0.24 2yt6A17 PRO 77 HA -1.21 0.31 0.67 -0.51 4.44 3.70 2yt6A17 PRO 77 HB2 -0.82 -0.10 0.09 -0.04 2.28 1.41 2yt6A17 PRO 77 HB3 -1.88 0.11 0.16 -0.04 2.02 0.37 2yt6A17 PRO 77 HG2 -0.51 -0.05 0.15 -0.04 2.03 1.59 2yt6A17 PRO 77 HG3 -1.21 0.09 0.10 -0.04 2.03 0.96 2yt6A17 PRO 77 HD2 -0.17 0.09 0.23 -0.04 3.68 3.79 2yt6A17 PRO 77 HD3 -0.43 0.19 0.22 -0.04 3.65 3.59 2yt6A17 SER 78 H -0.95 0.43 0.25 -0.55 8.46 7.64 2yt6A17 SER 78 HA -0.56 0.08 0.45 -0.75 4.49 3.70 2yt6A17 SER 78 HB2 -1.90 -0.01 0.16 -0.04 3.95 2.15 2yt6A17 SER 78 HB3 -3.01 0.01 0.11 -0.04 3.93 1.00 2yt6A17 ASN 79 H -0.45 -0.01 -0.70 -0.55 8.53 6.82 2yt6A17 ASN 79 HA -0.07 0.19 0.63 -0.75 4.76 4.76 2yt6A17 ASN 79 HB2 -0.10 -0.01 -0.03 -0.04 2.88 2.70 2yt6A17 ASN 79 HB3 -0.04 0.02 0.11 -0.04 2.79 2.84 2yt6A17 ASN 79 HD21 -0.11 0.02 -0.01 -0.04 7.03 6.88 2yt6A17 ASN 79 HD22 -0.19 0.01 -0.04 -0.04 7.74 7.47 2yt6A17 TYR 80 H -0.01 0.30 -0.24 -0.55 8.29 7.80 2yt6A17 TYR 80 HA 0.43 0.19 0.91 -0.75 4.56 5.34 2yt6A17 TYR 80 HB2 -0.04 0.08 0.09 -0.04 3.06 3.15 2yt6A17 TYR 80 HB3 0.30 -0.05 -0.04 -0.04 2.98 3.16 2yt6A17 TYR 80 HD2 0.12 -0.01 -0.54 -0.04 7.15 6.68 2yt6A17 TYR 80 HE2 -0.02 0.04 -0.09 -0.04 6.85 6.75 2yt6A17 VAL 81 H -0.02 0.22 0.10 -0.55 8.24 7.99 2yt6A17 VAL 81 HA 0.03 0.16 1.00 -0.75 4.13 4.57 2yt6A17 VAL 81 HB 0.16 -0.00 -0.24 -0.04 2.12 2.00 2yt6A17 VAL 81 HG13 -0.40 -0.03 -0.22 -0.04 0.97 0.28 2yt6A17 VAL 81 HG23 -0.04 0.05 -0.15 -0.04 0.95 0.76 2yt6A17 VAL 82 H 0.09 0.58 0.33 -0.55 8.24 8.69 2yt6A17 VAL 82 HA 0.25 0.29 0.90 -0.75 4.13 4.82 2yt6A17 VAL 82 HB 0.09 0.03 0.07 -0.04 2.12 2.26 2yt6A17 VAL 82 HG13 0.08 0.04 -0.27 -0.04 0.97 0.78 2yt6A17 VAL 82 HG23 0.13 -0.01 -0.17 -0.04 0.95 0.85 2yt6A17 PRO 83 HA -1.06 0.36 0.70 -0.51 4.44 3.93 2yt6A17 PRO 83 HB2 -0.33 -0.23 0.10 -0.04 2.28 1.78 2yt6A17 PRO 83 HB3 -1.09 0.16 0.12 -0.04 2.02 1.18 2yt6A17 PRO 83 HG2 -0.13 -0.14 0.06 -0.04 2.03 1.79 2yt6A17 PRO 83 HG3 -0.11 0.15 0.09 -0.04 2.03 2.12 2yt6A17 PRO 83 HD2 -0.01 0.10 0.17 -0.04 3.68 3.90 2yt6A17 PRO 83 HD3 -0.00 0.25 0.18 -0.04 3.65 4.03 2yt6A17 ALA 84 H -0.19 0.40 0.13 -0.55 8.40 8.20 2yt6A17 ALA 84 HA 0.06 0.07 0.34 -0.75 4.34 4.06 2yt6A17 ALA 84 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 2yt6A17 ASP 85 H -0.13 -0.08 -0.78 -0.55 8.40 6.87 2yt6A17 ASP 85 HA -0.04 0.23 0.77 -0.75 4.63 4.83 2yt6A17 ASP 85 HB2 -0.06 -0.00 0.01 -0.04 2.71 2.62 2yt6A17 ASP 85 HB3 -0.03 0.06 0.04 -0.04 2.70 2.73 2yt6A17 SER 86 H -0.08 0.02 -0.06 -0.55 8.46 7.79 2yt6A17 SER 86 HA 0.02 0.26 0.79 -0.75 4.49 4.80 2yt6A17 SER 86 HB2 -0.02 -0.06 0.10 -0.04 3.95 3.93 2yt6A17 SER 86 HB3 0.03 0.01 0.17 -0.04 3.93 4.09 2yt6A17 ILE 87 H 0.03 0.11 -0.50 -0.55 8.25 7.34 2yt6A17 ILE 87 HA 0.13 -0.05 0.26 -0.75 4.18 3.77 2yt6A17 ILE 87 HB 0.16 -0.02 0.06 -0.04 1.89 2.06 2yt6A17 ILE 87 HG12 0.09 0.12 0.04 -0.04 1.49 1.71 2yt6A17 ILE 87 HG13 0.05 0.13 -0.21 -0.04 1.21 1.14 2yt6A17 ILE 87 HG23 0.44 -0.05 -0.15 -0.04 0.93 1.12 2yt6A17 ILE 87 HD13 0.14 0.02 0.01 -0.04 0.88 1.01 2yt6A17 GLN 88 H 0.11 0.10 0.21 -0.55 8.47 8.34 2yt6A17 GLN 88 HA 0.07 0.18 0.60 -0.75 4.36 4.46 2yt6A17 GLN 88 HB2 0.07 0.01 0.11 -0.04 2.15 2.30 2yt6A17 GLN 88 HB3 0.08 0.09 0.16 -0.04 2.02 2.31 2yt6A17 GLN 88 HG2 0.11 -0.17 0.10 -0.04 2.40 2.40 2yt6A17 GLN 88 HG3 0.10 0.01 -0.14 -0.04 2.39 2.32 2yt6A17 GLN 88 HE21 0.10 -0.00 0.06 -0.04 6.97 7.09 2yt6A17 GLN 88 HE22 0.11 0.05 0.03 -0.04 7.69 7.84 2yt6A17 ALA 89 H 0.19 0.04 -0.18 -0.55 8.40 7.91 2yt6A17 ALA 89 HA 0.10 0.29 0.87 -0.75 4.34 4.84 2yt6A17 ALA 89 HB3 0.20 0.03 0.06 -0.04 1.41 1.65 2yt6A17 GLU 90 H 0.10 0.38 -0.49 -0.55 8.60 8.05 2yt6A17 GLU 90 HA -0.44 0.01 0.27 -0.75 4.29 3.38 2yt6A17 GLU 90 HB2 -0.22 -0.00 -0.05 -0.04 2.09 1.77 2yt6A17 GLU 90 HB3 0.20 0.09 0.04 -0.04 1.99 2.28 2yt6A17 GLU 90 HG2 0.07 -0.07 -0.12 -0.04 2.34 2.18 2yt6A17 GLU 90 HG3 0.16 -0.01 -0.13 -0.04 2.34 2.32 2yt6A17 GLU 91 H -0.05 0.07 -0.90 -0.55 8.60 7.18 2yt6A17 GLU 91 HA -0.12 0.02 0.28 -0.75 4.29 3.71 2yt6A17 GLU 91 HB2 0.02 0.06 0.01 -0.04 2.09 2.14 2yt6A17 GLU 91 HB3 -0.02 0.03 -0.00 -0.04 1.99 1.96 2yt6A17 GLU 91 HG2 -0.17 -0.01 0.01 -0.04 2.34 2.13 2yt6A17 GLU 91 HG3 -0.06 0.01 -0.01 -0.04 2.34 2.24 2yt6A17 TRP 92 H -0.00 0.66 -0.46 -0.55 7.97 7.62 2yt6A17 TRP 92 HA 0.00 0.07 0.44 -0.75 4.62 4.38 2yt6A17 TRP 92 HB2 0.00 0.03 0.03 -0.04 3.23 3.25 2yt6A17 TRP 92 HB3 -0.02 0.03 0.09 -0.04 3.23 3.28 2yt6A17 TRP 92 HD1 -0.00 0.08 -0.26 -0.04 7.22 7.00 2yt6A17 TRP 92 HE1 0.06 -0.09 -0.20 -0.04 10.20 9.93 2yt6A17 TRP 92 HE3 0.07 0.02 -0.64 -0.04 7.59 7.00 2yt6A17 TRP 92 HZ2 0.02 -0.03 -0.07 -0.04 7.44 7.32 2yt6A17 TRP 92 HZ3 0.06 0.04 -0.06 -0.04 7.13 7.13 2yt6A17 TRP 92 HH2 -0.03 0.01 -0.05 -0.04 7.19 7.09 2yt6A17 TYR 93 H -1.90 0.36 0.06 -0.55 8.29 6.26 2yt6A17 TYR 93 HA -0.26 0.08 0.56 -0.75 4.56 4.19 2yt6A17 TYR 93 HB2 -1.07 -0.00 0.06 -0.04 3.06 2.00 2yt6A17 TYR 93 HB3 -4.48 -0.08 0.09 -0.04 2.98 -1.52 2yt6A17 TYR 93 HD2 -0.86 -0.06 -0.24 -0.04 7.15 5.96 2yt6A17 TYR 93 HE2 -0.71 -0.00 -0.07 -0.04 6.85 6.03 2yt6A17 PHE 94 H -1.02 0.51 -0.17 -0.55 8.34 7.10 2yt6A17 PHE 94 HA -0.50 0.04 0.33 -0.75 4.62 3.74 2yt6A17 PHE 94 HB2 -0.57 -0.06 -0.03 -0.04 3.15 2.46 2yt6A17 PHE 94 HB3 -0.32 0.04 -0.10 -0.04 3.06 2.64 2yt6A17 PHE 94 HD2 -0.52 -0.06 -0.31 -0.04 7.28 6.35 2yt6A17 PHE 94 HE2 -0.11 -0.01 -0.06 -0.04 7.38 7.16 2yt6A17 PHE 94 HZ 0.01 0.01 -0.05 -0.04 7.32 7.25 2yt6A17 GLY 95 H -0.07 0.45 -0.17 -0.55 8.43 8.09 2yt6A17 GLY 95 HA2 0.01 0.12 0.56 -0.51 4.01 4.18 2yt6A17 GLY 95 HA3 0.01 -0.01 0.26 -0.51 4.01 3.76 2yt6A17 LYS 96 H 0.06 0.31 -0.14 -0.55 8.42 8.08 2yt6A17 LYS 96 HA 0.10 -0.05 0.31 -0.75 4.32 3.92 2yt6A17 LYS 96 HB2 0.28 0.13 0.20 -0.04 1.87 2.44 2yt6A17 LYS 96 HB3 0.18 -0.04 0.20 -0.04 1.79 2.09 2yt6A17 LYS 96 HG2 0.12 0.00 -0.38 -0.04 1.46 1.17 2yt6A17 LYS 96 HG3 0.15 -0.04 -0.02 -0.04 1.46 1.52 2yt6A17 LYS 96 HD2 0.38 -0.03 -0.03 -0.04 1.69 1.96 2yt6A17 LYS 96 HD3 0.31 -0.01 -0.00 -0.04 1.68 1.94 2yt6A17 LYS 96 HE2 0.17 -0.04 -0.03 -0.04 2.99 3.05 2yt6A17 LYS 96 HE3 0.12 -0.01 -0.07 -0.04 2.99 2.99 2yt6A17 MET 97 H 0.05 0.24 -0.37 -0.55 8.47 7.85 2yt6A17 MET 97 HA 0.05 -0.08 0.42 -0.75 4.52 4.15 2yt6A17 MET 97 HB2 0.04 -0.00 0.06 -0.04 2.15 2.21 2yt6A17 MET 97 HB3 0.03 0.07 -0.07 -0.04 2.03 2.02 2yt6A17 MET 97 HG2 0.02 -0.03 -0.04 -0.04 2.63 2.53 2yt6A17 MET 97 HG3 0.02 0.01 -0.01 -0.04 2.56 2.54 2yt6A17 MET 97 HE3 0.02 -0.01 0.03 -0.04 2.10 2.10 2yt6A17 GLY 98 H 0.03 0.01 0.17 -0.55 8.43 8.10 2yt6A17 GLY 98 HA2 0.02 0.05 0.38 -0.51 4.01 3.96 2yt6A17 GLY 98 HA3 0.02 -0.07 0.35 -0.51 4.01 3.81 2yt6A17 ARG 99 H 0.02 0.19 0.18 -0.55 8.46 8.29 2yt6A17 ARG 99 HA 0.02 0.14 0.87 -0.75 4.34 4.61 2yt6A17 ARG 99 HB2 0.02 0.36 -0.05 -0.04 1.90 2.19 2yt6A17 ARG 99 HB3 0.01 -0.06 -0.10 -0.04 1.80 1.62 2yt6A17 ARG 99 HG2 0.02 -0.28 0.15 -0.04 1.67 1.51 2yt6A17 ARG 99 HG3 0.03 0.07 0.02 -0.04 1.67 1.75 2yt6A17 ARG 99 HD2 0.01 -0.07 -0.02 -0.04 3.22 3.09 2yt6A17 ARG 99 HD3 0.02 -0.06 0.01 -0.04 3.22 3.15 2yt6A17 LYS 100 H 0.01 0.16 0.10 -0.55 8.42 8.14 2yt6A17 LYS 100 HA 0.01 0.04 0.33 -0.75 4.32 3.95 2yt6A17 LYS 100 HB2 0.00 -0.03 0.11 -0.04 1.87 1.90 2yt6A17 LYS 100 HB3 0.00 0.02 0.00 -0.04 1.79 1.77 2yt6A17 LYS 100 HG2 0.01 -0.00 0.11 -0.04 1.46 1.53 2yt6A17 LYS 100 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 2yt6A17 LYS 100 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 2yt6A17 LYS 100 HD3 0.00 0.01 0.06 -0.04 1.68 1.71 2yt6A17 LYS 100 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 2yt6A17 LYS 100 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 2yt6A17 ASP 101 H 0.00 0.04 -0.49 -0.55 8.40 7.41 2yt6A17 ASP 101 HA 0.00 0.17 0.94 -0.75 4.63 4.98 2yt6A17 ASP 101 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.72 2yt6A17 ASP 101 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.70 2yt6A17 ALA 102 H 0.01 0.26 -0.05 -0.55 8.40 8.07 2yt6A17 ALA 102 HA 0.01 0.18 0.92 -0.75 4.34 4.70 2yt6A17 ALA 102 HB3 0.02 0.05 0.06 -0.04 1.41 1.50 2yt6A17 GLU 103 H 0.01 0.18 -0.06 -0.55 8.60 8.19 2yt6A17 GLU 103 HA 0.01 0.01 0.43 -0.75 4.29 3.99 2yt6A17 GLU 103 HB2 0.01 -0.03 0.07 -0.04 2.09 2.09 2yt6A17 GLU 103 HB3 0.01 -0.01 0.15 -0.04 1.99 2.10 2yt6A17 GLU 103 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.24 2yt6A17 GLU 103 HG3 0.01 0.04 -0.17 -0.04 2.34 2.18 2yt6A17 SER 104 H 0.01 0.16 0.34 -0.55 8.46 8.43 2yt6A17 SER 104 HA 0.02 0.03 0.37 -0.75 4.49 4.16 2yt6A17 SER 104 HB2 0.02 0.01 0.03 -0.04 3.95 3.97 2yt6A17 SER 104 HB3 0.02 0.06 0.15 -0.04 3.93 4.11 2yt6A17 GLY 105 H 0.02 0.14 0.20 -0.55 8.43 8.25 2yt6A17 GLY 105 HA2 0.02 0.19 0.96 -0.51 4.01 4.67 2yt6A17 GLY 105 HA3 0.02 0.02 0.32 -0.51 4.01 3.87 2yt6A17 PRO 106 HA 0.01 0.06 0.45 -0.51 4.44 4.45 2yt6A17 PRO 106 HB2 0.01 0.02 0.00 -0.04 2.28 2.28 2yt6A17 PRO 106 HB3 0.01 0.02 0.11 -0.04 2.02 2.11 2yt6A17 PRO 106 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 2yt6A17 PRO 106 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 2yt6A17 PRO 106 HD2 0.02 0.09 0.24 -0.04 3.68 3.99 2yt6A17 PRO 106 HD3 0.01 0.17 0.18 -0.04 3.65 3.97 2yt6A17 SER 107 H 0.01 0.23 0.23 -0.55 8.46 8.39 2yt6A17 SER 107 HA 0.02 0.11 0.54 -0.75 4.49 4.40 2yt6A17 SER 107 HB2 0.02 0.17 -0.32 -0.04 3.95 3.78 2yt6A17 SER 107 HB3 0.02 -0.04 -0.08 -0.04 3.93 3.79 2yt6A17 SER 108 H 0.01 0.28 0.15 -0.55 8.46 8.36 2yt6A17 SER 108 HA 0.01 0.06 0.48 -0.75 4.49 4.29 2yt6A17 SER 108 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 2yt6A17 SER 108 HB3 0.01 0.18 -0.19 -0.04 3.93 3.88 2yt6A17 GLY 109 H 0.01 0.17 0.05 -0.55 8.43 8.11 2yt6A17 GLY 109 HA2 0.01 0.11 0.23 -0.51 4.01 3.84 2yt6A17 GLY 109 HA3 0.01 0.05 0.21 -0.51 4.01 3.77