============================================================================= 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 -6.239 12.838 15.716 -99.200 -91.000 TYR 19 0.840 8.479 15.262 8.627 -99.200 -91.000 PHE 30 1.000 3.359 -1.306 -3.369 -99.200 -91.000 TYR 34 0.840 -8.469 -6.678 -6.236 -99.200 -91.000 TYR 36 0.840 -7.744 -7.839 4.656 -99.200 -91.000 PHE 46 1.000 -5.979 -3.866 2.466 -99.200 -91.000 PHE 52 1.000 -3.614 1.580 2.943 -99.200 -91.000 TRP 62 1.040 -0.505 -11.953 5.077 -99.200 -91.000 TRP6 62 1.020 -2.606 -10.892 5.239 -99.200 -91.000 TRP 63 1.040 4.917 -7.225 0.641 -99.200 -91.000 TRP6 63 1.020 4.582 -6.460 -1.565 -99.200 -91.000 TYR 75 0.840 2.314 -7.383 10.107 -99.200 -91.000 TYR 80 0.840 -7.587 -8.856 -1.924 -99.200 -91.000 TRP 92 1.040 -6.507 1.154 -9.934 -99.200 -91.000 TRP6 92 1.020 -6.448 3.410 -9.245 -99.200 -91.000 TYR 93 0.840 -4.740 5.215 -13.978 -99.200 -91.000 PHE 94 1.000 -5.092 3.941 -17.747 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yt6A15 GLY 1 HA2 -0.00 -0.07 0.22 -0.51 4.01 3.65 2yt6A15 GLY 1 HA3 -0.00 -0.03 0.13 -0.51 4.01 3.60 2yt6A15 SER 2 H -0.00 0.21 0.14 -0.55 8.46 8.26 2yt6A15 SER 2 HA -0.00 0.11 0.60 -0.75 4.49 4.45 2yt6A15 SER 2 HB2 -0.00 -0.04 0.04 -0.04 3.95 3.91 2yt6A15 SER 2 HB3 -0.00 0.14 -0.23 -0.04 3.93 3.80 2yt6A15 SER 3 H -0.00 0.26 0.14 -0.55 8.46 8.30 2yt6A15 SER 3 HA -0.00 0.08 0.65 -0.75 4.49 4.46 2yt6A15 SER 3 HB2 -0.00 -0.02 -0.01 -0.04 3.95 3.87 2yt6A15 SER 3 HB3 -0.00 0.04 0.04 -0.04 3.93 3.97 2yt6A15 GLY 4 H -0.00 0.20 0.17 -0.55 8.43 8.25 2yt6A15 GLY 4 HA2 -0.00 0.21 0.88 -0.51 4.01 4.59 2yt6A15 GLY 4 HA3 -0.00 0.02 0.28 -0.51 4.01 3.80 2yt6A15 SER 5 H -0.01 0.25 0.16 -0.55 8.46 8.32 2yt6A15 SER 5 HA -0.00 0.11 0.70 -0.75 4.49 4.54 2yt6A15 SER 5 HB2 -0.00 0.02 -0.27 -0.04 3.95 3.66 2yt6A15 SER 5 HB3 -0.01 0.05 -0.06 -0.04 3.93 3.87 2yt6A15 SER 6 H -0.01 0.11 0.14 -0.55 8.46 8.16 2yt6A15 SER 6 HA -0.01 -0.04 0.41 -0.75 4.49 4.10 2yt6A15 SER 6 HB2 -0.01 -0.01 0.16 -0.04 3.95 4.05 2yt6A15 SER 6 HB3 -0.01 -0.01 0.17 -0.04 3.93 4.03 2yt6A15 GLY 7 H -0.02 0.02 0.20 -0.55 8.43 8.09 2yt6A15 GLY 7 HA2 -0.02 0.21 0.69 -0.51 4.01 4.38 2yt6A15 GLY 7 HA3 -0.02 -0.01 0.37 -0.51 4.01 3.84 2yt6A15 ALA 8 H -0.02 0.15 0.08 -0.55 8.40 8.06 2yt6A15 ALA 8 HA -0.03 0.20 0.73 -0.75 4.34 4.48 2yt6A15 ALA 8 HB3 -0.02 0.01 0.14 -0.04 1.41 1.49 2yt6A15 SER 9 H -0.06 0.36 0.00 -0.55 8.46 8.21 2yt6A15 SER 9 HA -0.05 0.07 0.69 -0.75 4.49 4.45 2yt6A15 SER 9 HB2 -0.06 -0.03 0.01 -0.04 3.95 3.83 2yt6A15 SER 9 HB3 -0.11 0.06 0.17 -0.04 3.93 4.01 2yt6A15 SER 10 H -0.05 0.19 0.11 -0.55 8.46 8.16 2yt6A15 SER 10 HA -0.08 0.21 0.76 -0.75 4.49 4.64 2yt6A15 SER 10 HB2 -0.02 -0.01 0.16 -0.04 3.95 4.04 2yt6A15 SER 10 HB3 -0.03 0.04 0.03 -0.04 3.93 3.93 2yt6A15 SER 11 H -0.16 0.33 -0.46 -0.55 8.46 7.62 2yt6A15 SER 11 HA -0.02 0.18 0.44 -0.75 4.49 4.34 2yt6A15 SER 11 HB2 0.02 -0.24 0.08 -0.04 3.95 3.77 2yt6A15 SER 11 HB3 -0.01 0.17 -0.29 -0.04 3.93 3.75 2yt6A15 PHE 12 H 0.15 0.16 0.15 -0.55 8.34 8.25 2yt6A15 PHE 12 HA 0.01 0.23 0.97 -0.75 4.62 5.07 2yt6A15 PHE 12 HB2 0.01 0.02 0.13 -0.04 3.15 3.27 2yt6A15 PHE 12 HB3 0.01 0.09 -0.01 -0.04 3.06 3.12 2yt6A15 PHE 12 HD2 0.01 0.00 -0.02 -0.04 7.28 7.23 2yt6A15 PHE 12 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.31 2yt6A15 PHE 12 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 2yt6A15 SER 13 H 0.16 0.11 0.10 -0.55 8.46 8.28 2yt6A15 SER 13 HA 0.08 0.20 0.85 -0.75 4.49 4.86 2yt6A15 SER 13 HB2 0.09 0.08 0.03 -0.04 3.95 4.11 2yt6A15 SER 13 HB3 0.06 0.03 0.03 -0.04 3.93 4.00 2yt6A15 VAL 14 H 0.04 0.06 -0.28 -0.55 8.24 7.51 2yt6A15 VAL 14 HA 0.01 -0.03 0.23 -0.75 4.13 3.59 2yt6A15 VAL 14 HB 0.01 0.27 0.25 -0.04 2.12 2.62 2yt6A15 VAL 14 HG13 0.00 -0.02 0.07 -0.04 0.97 0.98 2yt6A15 VAL 14 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.72 2yt6A15 VAL 15 H 0.04 -0.04 -0.03 -0.55 8.24 7.66 2yt6A15 VAL 15 HA 0.02 0.05 0.56 -0.75 4.13 4.01 2yt6A15 VAL 15 HB 0.03 0.21 -0.25 -0.04 2.12 2.06 2yt6A15 VAL 15 HG13 0.06 0.00 -0.08 -0.04 0.97 0.92 2yt6A15 VAL 15 HG23 0.02 0.02 -0.01 -0.04 0.95 0.93 2yt6A15 SER 16 H 0.01 0.11 0.10 -0.55 8.46 8.13 2yt6A15 SER 16 HA 0.02 0.05 0.43 -0.75 4.49 4.24 2yt6A15 SER 16 HB2 0.01 -0.08 0.11 -0.04 3.95 3.96 2yt6A15 SER 16 HB3 0.00 -0.01 0.14 -0.04 3.93 4.02 2yt6A15 SER 17 H 0.04 0.08 0.21 -0.55 8.46 8.25 2yt6A15 SER 17 HA 0.09 0.13 0.46 -0.75 4.49 4.42 2yt6A15 SER 17 HB2 0.10 0.01 0.02 -0.04 3.95 4.03 2yt6A15 SER 17 HB3 0.09 0.02 0.10 -0.04 3.93 4.09 2yt6A15 SER 18 H 0.05 -0.07 -0.04 -0.55 8.46 7.85 2yt6A15 SER 18 HA 0.11 -0.07 0.33 -0.75 4.49 4.11 2yt6A15 SER 18 HB2 0.10 0.02 0.04 -0.04 3.95 4.07 2yt6A15 SER 18 HB3 0.05 -0.08 0.10 -0.04 3.93 3.96 2yt6A15 TYR 19 H 0.32 -0.05 0.16 -0.55 8.29 8.17 2yt6A15 TYR 19 HA 0.01 0.11 0.39 -0.75 4.56 4.32 2yt6A15 TYR 19 HB2 0.00 0.02 0.12 -0.04 3.06 3.16 2yt6A15 TYR 19 HB3 0.01 -0.08 0.17 -0.04 2.98 3.03 2yt6A15 TYR 19 HD2 0.01 -0.06 0.00 -0.04 7.15 7.06 2yt6A15 TYR 19 HE2 0.00 -0.08 -0.01 -0.04 6.85 6.72 2yt6A15 PRO 20 HA -0.16 0.09 0.41 -0.51 4.44 4.27 2yt6A15 PRO 20 HB2 -0.03 0.08 -0.01 -0.04 2.28 2.28 2yt6A15 PRO 20 HB3 -0.03 0.06 0.10 -0.04 2.02 2.12 2yt6A15 PRO 20 HG2 0.04 -0.03 -0.05 -0.04 2.03 1.95 2yt6A15 PRO 20 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 2yt6A15 PRO 20 HD2 0.14 0.00 0.20 -0.04 3.68 3.99 2yt6A15 PRO 20 HD3 0.04 0.22 0.17 -0.04 3.65 4.05 2yt6A15 THR 21 H -0.12 0.13 0.13 -0.55 8.28 7.88 2yt6A15 THR 21 HA -0.14 0.17 0.84 -0.75 4.39 4.51 2yt6A15 THR 21 HB -0.06 -0.06 0.08 -0.04 4.32 4.24 2yt6A15 THR 21 HG23 -0.19 0.03 -0.11 -0.04 1.22 0.91 2yt6A15 GLY 22 H 0.00 0.11 0.13 -0.55 8.43 8.12 2yt6A15 GLY 22 HA2 0.01 0.10 0.30 -0.51 4.01 3.91 2yt6A15 GLY 22 HA3 -0.00 0.14 0.48 -0.51 4.01 4.11 2yt6A15 LEU 23 H 0.05 0.07 0.03 -0.55 8.37 7.98 2yt6A15 LEU 23 HA 0.04 0.17 0.47 -0.75 4.35 4.27 2yt6A15 LEU 23 HB2 0.07 -0.03 0.05 -0.04 1.64 1.69 2yt6A15 LEU 23 HB3 0.05 0.01 -0.00 -0.04 1.64 1.65 2yt6A15 LEU 23 HG 0.08 0.03 -0.16 -0.04 1.64 1.55 2yt6A15 LEU 23 HD13 0.20 0.01 -0.13 -0.04 0.93 0.97 2yt6A15 LEU 23 HD23 0.10 -0.00 -0.03 -0.04 0.89 0.91 2yt6A15 THR 24 H 0.03 0.08 -0.12 -0.55 8.28 7.72 2yt6A15 THR 24 HA 0.01 0.12 0.73 -0.75 4.39 4.51 2yt6A15 THR 24 HB 0.02 -0.02 0.06 -0.04 4.32 4.33 2yt6A15 THR 24 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.11 2yt6A15 GLY 25 H 0.01 0.15 0.04 -0.55 8.43 8.08 2yt6A15 GLY 25 HA2 0.01 -0.03 0.40 -0.51 4.01 3.88 2yt6A15 GLY 25 HA3 0.01 0.11 0.43 -0.51 4.01 4.04 2yt6A15 GLY 26 H 0.00 0.13 0.01 -0.55 8.43 8.03 2yt6A15 GLY 26 HA2 -0.01 0.00 0.35 -0.51 4.01 3.84 2yt6A15 GLY 26 HA3 -0.00 0.24 0.87 -0.51 4.01 4.60 2yt6A15 VAL 27 H 0.01 0.12 -0.31 -0.55 8.24 7.50 2yt6A15 VAL 27 HA -0.01 0.27 0.89 -0.75 4.13 4.53 2yt6A15 VAL 27 HB 0.02 0.10 -0.03 -0.04 2.12 2.17 2yt6A15 VAL 27 HG13 0.03 0.03 -0.09 -0.04 0.97 0.89 2yt6A15 VAL 27 HG23 -0.00 0.03 -0.09 -0.04 0.95 0.85 2yt6A15 THR 28 H 0.04 0.27 0.18 -0.55 8.28 8.22 2yt6A15 THR 28 HA 0.08 0.14 0.97 -0.75 4.39 4.82 2yt6A15 THR 28 HB 0.31 -0.00 0.04 -0.04 4.32 4.63 2yt6A15 THR 28 HG23 0.14 0.03 -0.00 -0.04 1.22 1.36 2yt6A15 ILE 29 H 0.07 0.13 0.15 -0.55 8.25 8.05 2yt6A15 ILE 29 HA 0.16 0.16 0.60 -0.75 4.18 4.34 2yt6A15 ILE 29 HB 0.01 -0.05 0.15 -0.04 1.89 1.96 2yt6A15 ILE 29 HG12 0.04 0.02 -0.02 -0.04 1.49 1.49 2yt6A15 ILE 29 HG13 0.02 0.04 0.01 -0.04 1.21 1.24 2yt6A15 ILE 29 HG23 0.03 -0.04 -0.12 -0.04 0.93 0.76 2yt6A15 ILE 29 HD13 0.04 0.01 -0.05 -0.04 0.88 0.84 2yt6A15 PHE 30 H 0.25 0.26 0.31 -0.55 8.34 8.61 2yt6A15 PHE 30 HA 0.08 0.10 0.79 -0.75 4.62 4.85 2yt6A15 PHE 30 HB2 0.12 0.07 -0.05 -0.04 3.15 3.24 2yt6A15 PHE 30 HB3 0.11 -0.00 -0.21 -0.04 3.06 2.91 2yt6A15 PHE 30 HD2 0.11 0.01 -0.73 -0.04 7.28 6.63 2yt6A15 PHE 30 HE2 0.20 0.03 -0.10 -0.04 7.38 7.47 2yt6A15 PHE 30 HZ 0.05 0.01 -0.04 -0.04 7.32 7.30 2yt6A15 VAL 31 H 0.08 0.79 0.32 -0.55 8.24 8.88 2yt6A15 VAL 31 HA 0.07 0.32 0.98 -0.75 4.13 4.74 2yt6A15 VAL 31 HB -0.04 -0.00 0.01 -0.04 2.12 2.04 2yt6A15 VAL 31 HG13 -0.56 -0.03 -0.29 -0.04 0.97 0.04 2yt6A15 VAL 31 HG23 -0.02 -0.01 -0.22 -0.04 0.95 0.66 2yt6A15 ALA 32 H 0.07 0.42 0.26 -0.55 8.40 8.61 2yt6A15 ALA 32 HA 0.01 0.10 0.68 -0.75 4.34 4.38 2yt6A15 ALA 32 HB3 0.30 0.06 0.01 -0.04 1.41 1.73 2yt6A15 LEU 33 H -0.19 0.56 0.34 -0.55 8.37 8.54 2yt6A15 LEU 33 HA -0.56 0.06 0.53 -0.75 4.35 3.63 2yt6A15 LEU 33 HB2 -1.28 0.09 0.11 -0.04 1.64 0.52 2yt6A15 LEU 33 HB3 -0.65 -0.04 0.06 -0.04 1.64 0.98 2yt6A15 LEU 33 HG -0.21 0.16 0.12 -0.04 1.64 1.67 2yt6A15 LEU 33 HD13 -0.05 -0.03 -0.07 -0.04 0.93 0.74 2yt6A15 LEU 33 HD23 -0.34 -0.04 -0.16 -0.04 0.89 0.30 2yt6A15 TYR 34 H -0.14 0.19 0.03 -0.55 8.29 7.82 2yt6A15 TYR 34 HA -0.01 0.19 0.94 -0.75 4.56 4.92 2yt6A15 TYR 34 HB2 -0.36 0.00 -0.04 -0.04 3.06 2.62 2yt6A15 TYR 34 HB3 -0.15 0.03 0.06 -0.04 2.98 2.88 2yt6A15 TYR 34 HD2 -0.42 -0.01 0.05 -0.04 7.15 6.72 2yt6A15 TYR 34 HE2 -0.14 0.08 0.03 -0.04 6.85 6.77 2yt6A15 ASP 35 H 0.17 0.16 0.13 -0.55 8.40 8.31 2yt6A15 ASP 35 HA 0.14 -0.04 0.49 -0.75 4.63 4.46 2yt6A15 ASP 35 HB2 0.03 0.10 0.05 -0.04 2.71 2.86 2yt6A15 ASP 35 HB3 0.07 -0.11 0.18 -0.04 2.70 2.80 2yt6A15 TYR 36 H -0.17 0.45 0.29 -0.55 8.29 8.31 2yt6A15 TYR 36 HA -0.13 0.16 0.83 -0.75 4.56 4.66 2yt6A15 TYR 36 HB2 -0.21 0.06 -0.13 -0.04 3.06 2.74 2yt6A15 TYR 36 HB3 -2.01 -0.02 0.00 -0.04 2.98 0.91 2yt6A15 TYR 36 HD2 -0.54 0.01 -0.05 -0.04 7.15 6.52 2yt6A15 TYR 36 HE2 0.10 -0.02 -0.08 -0.04 6.85 6.81 2yt6A15 GLU 37 H -1.28 0.20 0.11 -0.55 8.60 7.09 2yt6A15 GLU 37 HA -0.40 0.15 0.97 -0.75 4.29 4.25 2yt6A15 GLU 37 HB2 -0.27 -0.00 -0.10 -0.04 2.09 1.67 2yt6A15 GLU 37 HB3 -0.35 0.00 0.01 -0.04 1.99 1.62 2yt6A15 GLU 37 HG2 -0.14 0.00 -0.08 -0.04 2.34 2.08 2yt6A15 GLU 37 HG3 -0.18 0.07 -0.14 -0.04 2.34 2.05 2yt6A15 ALA 38 H -0.21 0.11 0.00 -0.55 8.40 7.76 2yt6A15 ALA 38 HA 0.18 -0.00 0.19 -0.75 4.34 3.95 2yt6A15 ALA 38 HB3 0.04 0.05 -0.30 -0.04 1.41 1.16 2yt6A15 ARG 39 H 0.10 0.12 0.25 -0.55 8.46 8.38 2yt6A15 ARG 39 HA -0.06 0.09 0.36 -0.75 4.34 3.98 2yt6A15 ARG 39 HB2 -0.00 -0.07 0.12 -0.04 1.90 1.91 2yt6A15 ARG 39 HB3 -0.01 0.00 0.07 -0.04 1.80 1.82 2yt6A15 ARG 39 HG2 0.02 0.07 0.11 -0.04 1.67 1.82 2yt6A15 ARG 39 HG3 0.25 -0.01 0.13 -0.04 1.67 2.00 2yt6A15 ARG 39 HD2 0.14 0.00 0.04 -0.04 3.22 3.36 2yt6A15 ARG 39 HD3 0.04 -0.03 0.03 -0.04 3.22 3.22 2yt6A15 THR 40 H -0.01 0.07 -0.36 -0.55 8.28 7.44 2yt6A15 THR 40 HA -0.03 0.20 0.45 -0.75 4.39 4.26 2yt6A15 THR 40 HB -0.03 0.22 0.04 -0.04 4.32 4.51 2yt6A15 THR 40 HG23 -0.05 -0.06 -0.16 -0.04 1.22 0.91 2yt6A15 THR 41 H -0.02 0.18 0.13 -0.55 8.28 8.02 2yt6A15 THR 41 HA -0.02 0.11 0.37 -0.75 4.39 4.10 2yt6A15 THR 41 HB -0.01 0.02 0.14 -0.04 4.32 4.42 2yt6A15 THR 41 HG23 -0.02 -0.03 0.05 -0.04 1.22 1.18 2yt6A15 GLU 42 H -0.03 -0.05 -0.38 -0.55 8.60 7.60 2yt6A15 GLU 42 HA -0.07 0.09 0.38 -0.75 4.29 3.93 2yt6A15 GLU 42 HB2 -0.02 -0.05 -0.02 -0.04 2.09 1.96 2yt6A15 GLU 42 HB3 0.12 0.01 0.00 -0.04 1.99 2.08 2yt6A15 GLU 42 HG2 0.02 0.04 0.00 -0.04 2.34 2.37 2yt6A15 GLU 42 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.23 2yt6A15 ASP 43 H -0.02 0.15 -0.21 -0.55 8.40 7.77 2yt6A15 ASP 43 HA 0.06 0.02 0.71 -0.75 4.63 4.67 2yt6A15 ASP 43 HB2 0.05 -0.19 0.13 -0.04 2.71 2.65 2yt6A15 ASP 43 HB3 0.27 0.07 0.09 -0.04 2.70 3.10 2yt6A15 LEU 44 H 0.23 0.47 0.18 -0.55 8.37 8.71 2yt6A15 LEU 44 HA 0.08 0.26 0.70 -0.75 4.35 4.64 2yt6A15 LEU 44 HB2 0.04 -0.19 -0.19 -0.04 1.64 1.26 2yt6A15 LEU 44 HB3 0.12 0.01 -0.24 -0.04 1.64 1.49 2yt6A15 LEU 44 HG 0.03 -0.07 -0.27 -0.04 1.64 1.28 2yt6A15 LEU 44 HD13 -0.05 0.06 -0.28 -0.04 0.93 0.62 2yt6A15 LEU 44 HD23 0.15 0.02 -0.23 -0.04 0.89 0.79 2yt6A15 SER 45 H 0.11 0.22 0.08 -0.55 8.46 8.33 2yt6A15 SER 45 HA 0.03 -0.00 0.62 -0.75 4.49 4.39 2yt6A15 SER 45 HB2 0.00 0.10 0.04 -0.04 3.95 4.05 2yt6A15 SER 45 HB3 -0.01 -0.02 0.10 -0.04 3.93 3.97 2yt6A15 PHE 46 H -0.29 0.25 0.17 -0.55 8.34 7.91 2yt6A15 PHE 46 HA 0.28 0.15 0.84 -0.75 4.62 5.14 2yt6A15 PHE 46 HB2 0.17 0.02 0.03 -0.04 3.15 3.34 2yt6A15 PHE 46 HB3 -0.59 -0.01 -0.24 -0.04 3.06 2.17 2yt6A15 PHE 46 HD2 0.04 0.09 -0.26 -0.04 7.28 7.11 2yt6A15 PHE 46 HE2 0.02 0.08 -0.03 -0.04 7.38 7.41 2yt6A15 PHE 46 HZ -0.43 -0.01 -0.00 -0.04 7.32 6.84 2yt6A15 LYS 47 H 0.47 0.16 0.15 -0.55 8.42 8.65 2yt6A15 LYS 47 HA 0.11 0.07 0.92 -0.75 4.32 4.66 2yt6A15 LYS 47 HB2 0.11 0.02 -0.09 -0.04 1.87 1.87 2yt6A15 LYS 47 HB3 0.07 0.03 0.05 -0.04 1.79 1.89 2yt6A15 LYS 47 HG2 0.09 -0.09 -0.55 -0.04 1.46 0.87 2yt6A15 LYS 47 HG3 0.06 0.03 -0.11 -0.04 1.46 1.39 2yt6A15 LYS 47 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 2yt6A15 LYS 47 HD3 -0.00 0.08 0.11 -0.04 1.68 1.82 2yt6A15 LYS 47 HE2 -0.05 0.01 -0.07 -0.04 2.99 2.85 2yt6A15 LYS 47 HE3 -0.01 -0.03 -0.12 -0.04 2.99 2.79 2yt6A15 LYS 48 H 0.09 0.08 0.01 -0.55 8.42 8.04 2yt6A15 LYS 48 HA 0.02 0.22 0.12 -0.75 4.32 3.92 2yt6A15 LYS 48 HB2 0.03 -0.14 -0.14 -0.04 1.87 1.58 2yt6A15 LYS 48 HB3 0.02 -0.06 0.12 -0.04 1.79 1.84 2yt6A15 LYS 48 HG2 -0.06 -0.03 -0.21 -0.04 1.46 1.12 2yt6A15 LYS 48 HG3 -0.17 0.13 -0.03 -0.04 1.46 1.36 2yt6A15 LYS 48 HD2 -0.02 0.12 0.17 -0.04 1.69 1.92 2yt6A15 LYS 48 HD3 0.02 -0.10 0.05 -0.04 1.68 1.60 2yt6A15 LYS 48 HE2 -0.04 0.01 0.04 -0.04 2.99 2.96 2yt6A15 LYS 48 HE3 0.03 -0.05 0.06 -0.04 2.99 2.99 2yt6A15 GLY 49 H -0.13 0.56 0.41 -0.55 8.43 8.73 2yt6A15 GLY 49 HA2 -0.30 -0.00 0.30 -0.51 4.01 3.50 2yt6A15 GLY 49 HA3 -0.10 0.21 0.83 -0.51 4.01 4.44 2yt6A15 GLU 50 H 0.04 0.17 0.28 -0.55 8.60 8.55 2yt6A15 GLU 50 HA -0.13 0.19 1.03 -0.75 4.29 4.62 2yt6A15 GLU 50 HB2 0.14 0.05 -0.05 -0.04 2.09 2.19 2yt6A15 GLU 50 HB3 0.36 -0.06 0.12 -0.04 1.99 2.38 2yt6A15 GLU 50 HG2 -0.62 0.06 0.12 -0.04 2.34 1.86 2yt6A15 GLU 50 HG3 -0.12 0.06 0.11 -0.04 2.34 2.36 2yt6A15 ARG 51 H -0.34 0.11 0.23 -0.55 8.46 7.91 2yt6A15 ARG 51 HA -0.06 0.44 0.96 -0.75 4.34 4.93 2yt6A15 ARG 51 HB2 -0.17 -0.06 0.13 -0.04 1.90 1.75 2yt6A15 ARG 51 HB3 -0.07 -0.02 0.12 -0.04 1.80 1.78 2yt6A15 ARG 51 HG2 -0.03 0.04 -0.10 -0.04 1.67 1.54 2yt6A15 ARG 51 HG3 -0.08 0.04 -0.03 -0.04 1.67 1.55 2yt6A15 ARG 51 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.14 2yt6A15 ARG 51 HD3 -0.00 -0.05 -0.03 -0.04 3.22 3.09 2yt6A15 PHE 52 H 0.12 0.37 0.29 -0.55 8.34 8.57 2yt6A15 PHE 52 HA 0.03 -0.00 0.47 -0.75 4.62 4.37 2yt6A15 PHE 52 HB2 0.02 0.02 -0.23 -0.04 3.15 2.91 2yt6A15 PHE 52 HB3 0.02 -0.04 -0.33 -0.04 3.06 2.67 2yt6A15 PHE 52 HD2 0.03 -0.03 -0.23 -0.04 7.28 7.01 2yt6A15 PHE 52 HE2 0.09 0.07 -0.06 -0.04 7.38 7.44 2yt6A15 PHE 52 HZ 0.23 -0.15 0.04 -0.04 7.32 7.39 2yt6A15 GLN 53 H 0.14 0.48 -0.05 -0.55 8.47 8.49 2yt6A15 GLN 53 HA 0.09 0.12 0.66 -0.75 4.36 4.47 2yt6A15 GLN 53 HB2 0.05 0.16 0.21 -0.04 2.15 2.53 2yt6A15 GLN 53 HB3 0.03 0.07 -0.04 -0.04 2.02 2.05 2yt6A15 GLN 53 HG2 0.04 0.05 -0.07 -0.04 2.40 2.38 2yt6A15 GLN 53 HG3 0.04 -0.13 -0.10 -0.04 2.39 2.16 2yt6A15 GLN 53 HE21 0.02 0.06 -0.15 -0.04 6.97 6.86 2yt6A15 GLN 53 HE22 0.02 -0.02 -0.16 -0.04 7.69 7.49 2yt6A15 ILE 54 H 0.06 0.38 0.21 -0.55 8.25 8.34 2yt6A15 ILE 54 HA -0.05 0.02 0.40 -0.75 4.18 3.80 2yt6A15 ILE 54 HB -0.13 -0.09 0.19 -0.04 1.89 1.82 2yt6A15 ILE 54 HG12 -0.02 0.21 0.09 -0.04 1.49 1.73 2yt6A15 ILE 54 HG13 -0.91 -0.04 -0.09 -0.04 1.21 0.13 2yt6A15 ILE 54 HG23 -0.41 0.01 -0.25 -0.04 0.93 0.24 2yt6A15 ILE 54 HD13 -0.28 -0.01 -0.23 -0.04 0.88 0.31 2yt6A15 ILE 55 H -0.01 0.47 0.58 -0.55 8.25 8.74 2yt6A15 ILE 55 HA -0.02 0.11 0.62 -0.75 4.18 4.14 2yt6A15 ILE 55 HB 0.02 -0.03 0.06 -0.04 1.89 1.90 2yt6A15 ILE 55 HG12 0.01 0.01 -0.02 -0.04 1.49 1.44 2yt6A15 ILE 55 HG13 0.02 0.15 0.08 -0.04 1.21 1.42 2yt6A15 ILE 55 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 2yt6A15 ILE 55 HD13 0.02 -0.02 -0.17 -0.04 0.88 0.67 2yt6A15 ASN 56 H -0.01 0.50 0.27 -0.55 8.53 8.75 2yt6A15 ASN 56 HA -0.07 0.20 0.96 -0.75 4.76 5.09 2yt6A15 ASN 56 HB2 0.04 0.06 -0.02 -0.04 2.88 2.92 2yt6A15 ASN 56 HB3 0.07 -0.08 0.20 -0.04 2.79 2.94 2yt6A15 ASN 56 HD21 0.04 0.03 0.02 -0.04 7.03 7.08 2yt6A15 ASN 56 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 2yt6A15 ASN 57 H -0.20 0.26 0.04 -0.55 8.53 8.08 2yt6A15 ASN 57 HA -0.83 0.21 0.84 -0.75 4.76 4.23 2yt6A15 ASN 57 HB2 -1.33 0.03 0.10 -0.04 2.88 1.65 2yt6A15 ASN 57 HB3 -0.87 0.01 -0.12 -0.04 2.79 1.77 2yt6A15 ASN 57 HD21 -0.18 0.02 -0.06 -0.04 7.03 6.77 2yt6A15 ASN 57 HD22 -0.27 0.01 0.01 -0.04 7.74 7.45 2yt6A15 THR 58 H -0.05 0.05 -0.18 -0.55 8.28 7.55 2yt6A15 THR 58 HA -0.00 0.18 0.62 -0.75 4.39 4.42 2yt6A15 THR 58 HB -0.01 0.01 0.07 -0.04 4.32 4.36 2yt6A15 THR 58 HG23 0.03 0.01 0.03 -0.04 1.22 1.24 2yt6A15 GLU 59 H 0.14 0.06 -0.03 -0.55 8.60 8.22 2yt6A15 GLU 59 HA 0.11 0.07 0.61 -0.75 4.29 4.33 2yt6A15 GLU 59 HB2 0.15 0.30 0.27 -0.04 2.09 2.77 2yt6A15 GLU 59 HB3 0.10 -0.12 0.09 -0.04 1.99 2.01 2yt6A15 GLU 59 HG2 0.04 0.01 -0.02 -0.04 2.34 2.33 2yt6A15 GLU 59 HG3 0.03 -0.02 0.06 -0.04 2.34 2.36 2yt6A15 GLY 60 H 0.16 0.28 0.16 -0.55 8.43 8.49 2yt6A15 GLY 60 HA2 0.40 0.09 0.18 -0.51 4.01 4.18 2yt6A15 GLY 60 HA3 0.09 0.03 0.27 -0.51 4.01 3.89 2yt6A15 ASP 61 H 0.02 0.01 -0.28 -0.55 8.40 7.61 2yt6A15 ASP 61 HA -0.21 0.03 0.34 -0.75 4.63 4.04 2yt6A15 ASP 61 HB2 0.24 0.02 -0.03 -0.04 2.71 2.90 2yt6A15 ASP 61 HB3 0.05 0.01 0.07 -0.04 2.70 2.78 2yt6A15 TRP 62 H 0.17 0.09 -0.15 -0.55 7.97 7.53 2yt6A15 TRP 62 HA -0.23 0.11 0.85 -0.75 4.62 4.60 2yt6A15 TRP 62 HB2 -0.15 -0.04 -0.03 -0.04 3.23 2.96 2yt6A15 TRP 62 HB3 -0.03 -0.02 -0.19 -0.04 3.23 2.95 2yt6A15 TRP 62 HD1 -0.11 -0.10 -0.24 -0.04 7.22 6.72 2yt6A15 TRP 62 HE1 -0.08 0.00 -0.09 -0.04 10.20 9.99 2yt6A15 TRP 62 HE3 -0.02 -0.03 -0.63 -0.04 7.59 6.86 2yt6A15 TRP 62 HZ2 -0.07 0.01 -0.02 -0.04 7.44 7.31 2yt6A15 TRP 62 HZ3 -0.20 0.06 0.09 -0.04 7.13 7.04 2yt6A15 TRP 62 HH2 -0.11 -0.01 0.02 -0.04 7.19 7.06 2yt6A15 TRP 63 H 0.10 0.61 0.26 -0.55 7.97 8.39 2yt6A15 TRP 63 HA 0.03 0.18 1.04 -0.75 4.62 5.11 2yt6A15 TRP 63 HB2 -0.15 0.01 0.10 -0.04 3.23 3.15 2yt6A15 TRP 63 HB3 -0.14 0.02 -0.03 -0.04 3.23 3.04 2yt6A15 TRP 63 HD1 -0.03 0.23 -0.37 -0.04 7.22 7.02 2yt6A15 TRP 63 HE1 -0.04 -0.07 -0.51 -0.04 10.20 9.54 2yt6A15 TRP 63 HE3 -0.46 -0.04 -0.09 -0.04 7.59 6.95 2yt6A15 TRP 63 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.34 2yt6A15 TRP 63 HZ3 -0.02 0.00 -0.03 -0.04 7.13 7.04 2yt6A15 TRP 63 HH2 0.08 -0.01 0.00 -0.04 7.19 7.23 2yt6A15 GLU 64 H 0.24 0.42 0.36 -0.55 8.60 9.07 2yt6A15 GLU 64 HA 0.28 0.35 1.02 -0.75 4.29 5.19 2yt6A15 GLU 64 HB2 0.51 -0.00 0.16 -0.04 2.09 2.72 2yt6A15 GLU 64 HB3 0.16 -0.17 0.31 -0.04 1.99 2.26 2yt6A15 GLU 64 HG2 0.05 -0.10 -0.11 -0.04 2.34 2.14 2yt6A15 GLU 64 HG3 -0.04 0.36 0.18 -0.04 2.34 2.80 2yt6A15 ALA 65 H 0.05 0.34 0.27 -0.55 8.40 8.51 2yt6A15 ALA 65 HA 0.04 0.16 0.92 -0.75 4.34 4.70 2yt6A15 ALA 65 HB3 0.04 -0.01 -0.48 -0.04 1.41 0.92 2yt6A15 ARG 66 H 0.09 0.54 0.19 -0.55 8.46 8.73 2yt6A15 ARG 66 HA 0.10 0.27 1.19 -0.75 4.34 5.14 2yt6A15 ARG 66 HB2 0.03 -0.04 0.01 -0.04 1.90 1.86 2yt6A15 ARG 66 HB3 0.05 -0.05 0.19 -0.04 1.80 1.94 2yt6A15 ARG 66 HG2 0.06 0.16 -0.27 -0.04 1.67 1.57 2yt6A15 ARG 66 HG3 0.04 0.11 -0.12 -0.04 1.67 1.66 2yt6A15 ARG 66 HD2 0.02 -0.09 0.00 -0.04 3.22 3.11 2yt6A15 ARG 66 HD3 0.02 0.05 -0.05 -0.04 3.22 3.20 2yt6A15 SER 67 H 0.28 0.27 0.03 -0.55 8.46 8.49 2yt6A15 SER 67 HA 0.14 0.05 0.50 -0.75 4.49 4.43 2yt6A15 SER 67 HB2 0.13 -0.43 0.12 -0.04 3.95 3.73 2yt6A15 SER 67 HB3 0.03 0.05 0.19 -0.04 3.93 4.16 2yt6A15 ILE 68 H -0.16 0.14 0.21 -0.55 8.25 7.89 2yt6A15 ILE 68 HA -0.01 0.30 0.77 -0.75 4.18 4.49 2yt6A15 ILE 68 HB -0.07 -0.04 0.02 -0.04 1.89 1.75 2yt6A15 ILE 68 HG12 0.00 0.13 -0.05 -0.04 1.49 1.54 2yt6A15 ILE 68 HG13 -0.05 -0.15 -0.03 -0.04 1.21 0.94 2yt6A15 ILE 68 HG23 -0.01 0.03 0.02 -0.04 0.93 0.92 2yt6A15 ILE 68 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.71 2yt6A15 ALA 69 H -0.14 -0.03 0.14 -0.55 8.40 7.81 2yt6A15 ALA 69 HA -0.06 0.18 0.53 -0.75 4.34 4.24 2yt6A15 ALA 69 HB3 -0.09 0.01 0.13 -0.04 1.41 1.42 2yt6A15 THR 70 H -0.04 -0.05 0.02 -0.55 8.28 7.67 2yt6A15 THR 70 HA -0.01 0.18 0.51 -0.75 4.39 4.32 2yt6A15 THR 70 HB 0.06 0.07 -0.01 -0.04 4.32 4.40 2yt6A15 THR 70 HG23 0.04 0.01 0.01 -0.04 1.22 1.25 2yt6A15 GLY 71 H 0.03 -0.17 -0.39 -0.55 8.43 7.36 2yt6A15 GLY 71 HA2 0.04 0.33 0.16 -0.51 4.01 4.04 2yt6A15 GLY 71 HA3 0.04 0.12 0.57 -0.51 4.01 4.23 2yt6A15 LYS 72 H 0.11 -0.20 -0.05 -0.55 8.42 7.73 2yt6A15 LYS 72 HA 0.07 0.28 0.59 -0.75 4.32 4.50 2yt6A15 LYS 72 HB2 0.18 -0.10 0.07 -0.04 1.87 1.98 2yt6A15 LYS 72 HB3 0.10 -0.02 0.12 -0.04 1.79 1.95 2yt6A15 LYS 72 HG2 0.07 0.11 -0.04 -0.04 1.46 1.56 2yt6A15 LYS 72 HG3 0.10 -0.09 -0.08 -0.04 1.46 1.35 2yt6A15 LYS 72 HD2 0.12 0.02 0.09 -0.04 1.69 1.88 2yt6A15 LYS 72 HD3 0.07 0.03 0.05 -0.04 1.68 1.78 2yt6A15 LYS 72 HE2 0.06 -0.01 0.01 -0.04 2.99 3.00 2yt6A15 LYS 72 HE3 0.07 0.02 -0.02 -0.04 2.99 3.02 2yt6A15 SER 73 H 0.04 0.25 0.19 -0.55 8.46 8.40 2yt6A15 SER 73 HA 0.03 0.18 0.85 -0.75 4.49 4.80 2yt6A15 SER 73 HB2 -0.03 -0.02 0.00 -0.04 3.95 3.86 2yt6A15 SER 73 HB3 0.02 0.07 -0.03 -0.04 3.93 3.95 2yt6A15 GLY 74 H -0.06 0.40 0.22 -0.55 8.43 8.44 2yt6A15 GLY 74 HA2 -0.44 0.17 0.41 -0.51 4.01 3.64 2yt6A15 GLY 74 HA3 -0.15 0.03 0.12 -0.51 4.01 3.50 2yt6A15 TYR 75 H -0.01 0.04 0.25 -0.55 8.29 8.02 2yt6A15 TYR 75 HA 0.14 0.28 0.93 -0.75 4.56 5.16 2yt6A15 TYR 75 HB2 -0.05 -0.07 0.06 -0.04 3.06 2.96 2yt6A15 TYR 75 HB3 0.24 -0.02 -0.15 -0.04 2.98 3.01 2yt6A15 TYR 75 HD2 -0.02 -0.05 -0.19 -0.04 7.15 6.84 2yt6A15 TYR 75 HE2 -0.01 -0.05 -0.04 -0.04 6.85 6.71 2yt6A15 ILE 76 H 0.22 0.85 0.32 -0.55 8.25 9.10 2yt6A15 ILE 76 HA 0.24 0.22 1.00 -0.75 4.18 4.89 2yt6A15 ILE 76 HB -0.85 0.04 -0.06 -0.04 1.89 0.98 2yt6A15 ILE 76 HG12 -0.08 0.09 0.00 -0.04 1.49 1.46 2yt6A15 ILE 76 HG13 -0.16 -0.05 -0.15 -0.04 1.21 0.80 2yt6A15 ILE 76 HG23 -0.26 0.03 -0.21 -0.04 0.93 0.45 2yt6A15 ILE 76 HD13 -0.42 -0.01 -0.24 -0.04 0.88 0.17 2yt6A15 PRO 77 HA -1.05 0.25 0.64 -0.51 4.44 3.77 2yt6A15 PRO 77 HB2 -0.70 -0.08 0.09 -0.04 2.28 1.56 2yt6A15 PRO 77 HB3 -1.53 0.11 0.15 -0.04 2.02 0.70 2yt6A15 PRO 77 HG2 -0.42 -0.03 0.15 -0.04 2.03 1.68 2yt6A15 PRO 77 HG3 -1.02 0.09 0.09 -0.04 2.03 1.15 2yt6A15 PRO 77 HD2 -0.10 0.10 0.22 -0.04 3.68 3.85 2yt6A15 PRO 77 HD3 -0.41 0.19 0.22 -0.04 3.65 3.60 2yt6A15 SER 78 H -0.86 0.41 0.31 -0.55 8.46 7.77 2yt6A15 SER 78 HA -0.51 0.05 0.40 -0.75 4.49 3.68 2yt6A15 SER 78 HB2 -1.82 -0.00 0.14 -0.04 3.95 2.23 2yt6A15 SER 78 HB3 -2.97 0.02 0.12 -0.04 3.93 1.06 2yt6A15 ASN 79 H -0.42 -0.01 -0.72 -0.55 8.53 6.83 2yt6A15 ASN 79 HA -0.08 0.16 0.54 -0.75 4.76 4.62 2yt6A15 ASN 79 HB2 -0.20 -0.04 0.02 -0.04 2.88 2.62 2yt6A15 ASN 79 HB3 0.00 0.01 0.09 -0.04 2.79 2.85 2yt6A15 ASN 79 HD21 -0.06 0.01 0.04 -0.04 7.03 6.99 2yt6A15 ASN 79 HD22 -0.10 -0.01 -0.01 -0.04 7.74 7.58 2yt6A15 TYR 80 H 0.00 0.41 -0.26 -0.55 8.29 7.89 2yt6A15 TYR 80 HA 0.37 0.18 0.91 -0.75 4.56 5.26 2yt6A15 TYR 80 HB2 -0.01 0.09 0.09 -0.04 3.06 3.20 2yt6A15 TYR 80 HB3 0.30 -0.04 -0.02 -0.04 2.98 3.17 2yt6A15 TYR 80 HD2 0.13 0.01 -0.52 -0.04 7.15 6.72 2yt6A15 TYR 80 HE2 -0.03 0.05 -0.09 -0.04 6.85 6.75 2yt6A15 VAL 81 H -0.02 0.18 0.07 -0.55 8.24 7.92 2yt6A15 VAL 81 HA 0.04 0.19 0.96 -0.75 4.13 4.56 2yt6A15 VAL 81 HB 0.18 -0.02 -0.21 -0.04 2.12 2.02 2yt6A15 VAL 81 HG13 -0.42 -0.01 -0.25 -0.04 0.97 0.25 2yt6A15 VAL 81 HG23 -0.02 0.04 -0.19 -0.04 0.95 0.74 2yt6A15 VAL 82 H 0.13 0.60 0.33 -0.55 8.24 8.75 2yt6A15 VAL 82 HA 0.27 0.26 0.82 -0.75 4.13 4.73 2yt6A15 VAL 82 HB 0.09 0.02 0.07 -0.04 2.12 2.26 2yt6A15 VAL 82 HG13 0.08 0.08 -0.37 -0.04 0.97 0.73 2yt6A15 VAL 82 HG23 0.12 -0.01 -0.18 -0.04 0.95 0.85 2yt6A15 PRO 83 HA -1.08 0.38 0.70 -0.51 4.44 3.93 2yt6A15 PRO 83 HB2 -0.31 -0.23 0.10 -0.04 2.28 1.80 2yt6A15 PRO 83 HB3 -0.99 0.16 0.14 -0.04 2.02 1.29 2yt6A15 PRO 83 HG2 -0.11 -0.13 0.08 -0.04 2.03 1.83 2yt6A15 PRO 83 HG3 -0.08 0.14 0.09 -0.04 2.03 2.14 2yt6A15 PRO 83 HD2 -0.00 0.11 0.18 -0.04 3.68 3.93 2yt6A15 PRO 83 HD3 0.02 0.24 0.17 -0.04 3.65 4.04 2yt6A15 ALA 84 H -0.18 0.37 0.11 -0.55 8.40 8.15 2yt6A15 ALA 84 HA 0.07 0.08 0.34 -0.75 4.34 4.08 2yt6A15 ALA 84 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 2yt6A15 ASP 85 H -0.12 -0.08 -0.78 -0.55 8.40 6.88 2yt6A15 ASP 85 HA -0.03 0.23 0.76 -0.75 4.63 4.84 2yt6A15 ASP 85 HB2 -0.05 -0.03 0.02 -0.04 2.71 2.61 2yt6A15 ASP 85 HB3 -0.05 -0.02 0.02 -0.04 2.70 2.61 2yt6A15 SER 86 H -0.07 0.02 -0.06 -0.55 8.46 7.81 2yt6A15 SER 86 HA 0.02 0.26 0.78 -0.75 4.49 4.79 2yt6A15 SER 86 HB2 -0.01 -0.06 0.10 -0.04 3.95 3.94 2yt6A15 SER 86 HB3 0.03 0.01 0.17 -0.04 3.93 4.10 2yt6A15 ILE 87 H 0.04 0.11 -0.52 -0.55 8.25 7.32 2yt6A15 ILE 87 HA 0.14 -0.04 0.26 -0.75 4.18 3.79 2yt6A15 ILE 87 HB 0.16 -0.02 0.06 -0.04 1.89 2.04 2yt6A15 ILE 87 HG12 0.10 0.10 0.04 -0.04 1.49 1.69 2yt6A15 ILE 87 HG13 0.06 0.13 -0.22 -0.04 1.21 1.14 2yt6A15 ILE 87 HG23 0.43 -0.05 -0.15 -0.04 0.93 1.13 2yt6A15 ILE 87 HD13 0.14 0.03 0.02 -0.04 0.88 1.03 2yt6A15 GLN 88 H 0.11 0.10 0.21 -0.55 8.47 8.35 2yt6A15 GLN 88 HA 0.07 0.18 0.60 -0.75 4.36 4.46 2yt6A15 GLN 88 HB2 0.07 0.00 0.11 -0.04 2.15 2.28 2yt6A15 GLN 88 HB3 0.07 0.09 0.16 -0.04 2.02 2.30 2yt6A15 GLN 88 HG2 0.10 -0.01 0.09 -0.04 2.40 2.54 2yt6A15 GLN 88 HG3 0.11 -0.06 -0.06 -0.04 2.39 2.34 2yt6A15 GLN 88 HE21 0.08 0.00 0.03 -0.04 6.97 7.05 2yt6A15 GLN 88 HE22 0.06 0.01 0.00 -0.04 7.69 7.73 2yt6A15 ALA 89 H 0.19 0.05 -0.17 -0.55 8.40 7.92 2yt6A15 ALA 89 HA 0.10 0.28 0.87 -0.75 4.34 4.83 2yt6A15 ALA 89 HB3 0.20 0.03 0.07 -0.04 1.41 1.66 2yt6A15 GLU 90 H 0.10 0.38 -0.50 -0.55 8.60 8.03 2yt6A15 GLU 90 HA -0.46 0.03 0.27 -0.75 4.29 3.38 2yt6A15 GLU 90 HB2 -0.24 0.00 -0.06 -0.04 2.09 1.75 2yt6A15 GLU 90 HB3 0.19 0.09 0.04 -0.04 1.99 2.26 2yt6A15 GLU 90 HG2 0.07 -0.08 -0.13 -0.04 2.34 2.16 2yt6A15 GLU 90 HG3 0.18 -0.01 -0.14 -0.04 2.34 2.34 2yt6A15 GLU 91 H -0.05 0.06 -0.93 -0.55 8.60 7.13 2yt6A15 GLU 91 HA -0.11 0.01 0.27 -0.75 4.29 3.71 2yt6A15 GLU 91 HB2 0.02 0.06 0.01 -0.04 2.09 2.14 2yt6A15 GLU 91 HB3 -0.03 0.01 0.00 -0.04 1.99 1.94 2yt6A15 GLU 91 HG2 -0.13 0.01 0.01 -0.04 2.34 2.19 2yt6A15 GLU 91 HG3 -0.09 -0.04 -0.03 -0.04 2.34 2.13 2yt6A15 TRP 92 H -0.02 0.69 -0.41 -0.55 7.97 7.68 2yt6A15 TRP 92 HA -0.00 0.01 0.45 -0.75 4.62 4.32 2yt6A15 TRP 92 HB2 -0.01 0.05 0.04 -0.04 3.23 3.27 2yt6A15 TRP 92 HB3 -0.03 -0.01 0.09 -0.04 3.23 3.24 2yt6A15 TRP 92 HD1 -0.01 0.04 -0.24 -0.04 7.22 6.97 2yt6A15 TRP 92 HE1 0.06 -0.11 -0.20 -0.04 10.20 9.91 2yt6A15 TRP 92 HE3 0.07 0.17 -0.61 -0.04 7.59 7.17 2yt6A15 TRP 92 HZ2 0.02 -0.06 -0.07 -0.04 7.44 7.29 2yt6A15 TRP 92 HZ3 0.06 0.18 0.02 -0.04 7.13 7.34 2yt6A15 TRP 92 HH2 -0.03 -0.00 -0.03 -0.04 7.19 7.09 2yt6A15 TYR 93 H -1.83 0.32 0.02 -0.55 8.29 6.25 2yt6A15 TYR 93 HA -0.24 0.43 0.52 -0.75 4.56 4.52 2yt6A15 TYR 93 HB2 -1.04 0.02 0.06 -0.04 3.06 2.06 2yt6A15 TYR 93 HB3 -4.42 -0.11 0.09 -0.04 2.98 -1.50 2yt6A15 TYR 93 HD2 -0.86 -0.05 -0.27 -0.04 7.15 5.93 2yt6A15 TYR 93 HE2 -0.71 -0.02 -0.08 -0.04 6.85 6.00 2yt6A15 PHE 94 H -1.03 0.49 -0.18 -0.55 8.34 7.07 2yt6A15 PHE 94 HA -0.49 0.03 0.30 -0.75 4.62 3.71 2yt6A15 PHE 94 HB2 -0.57 -0.06 -0.02 -0.04 3.15 2.46 2yt6A15 PHE 94 HB3 -0.32 0.01 -0.11 -0.04 3.06 2.60 2yt6A15 PHE 94 HD2 -0.51 -0.06 -0.32 -0.04 7.28 6.35 2yt6A15 PHE 94 HE2 -0.11 -0.01 -0.07 -0.04 7.38 7.15 2yt6A15 PHE 94 HZ 0.01 0.01 -0.05 -0.04 7.32 7.25 2yt6A15 GLY 95 H -0.07 0.48 -0.18 -0.55 8.43 8.11 2yt6A15 GLY 95 HA2 0.01 0.11 0.72 -0.51 4.01 4.34 2yt6A15 GLY 95 HA3 0.01 -0.02 0.27 -0.51 4.01 3.76 2yt6A15 LYS 96 H 0.06 0.31 -0.09 -0.55 8.42 8.15 2yt6A15 LYS 96 HA 0.08 0.02 0.90 -0.75 4.32 4.57 2yt6A15 LYS 96 HB2 0.11 -0.10 0.08 -0.04 1.87 1.92 2yt6A15 LYS 96 HB3 0.23 0.21 0.28 -0.04 1.79 2.47 2yt6A15 LYS 96 HG2 0.12 -0.01 -0.02 -0.04 1.46 1.51 2yt6A15 LYS 96 HG3 0.12 -0.07 -0.13 -0.04 1.46 1.33 2yt6A15 LYS 96 HD2 0.07 -0.01 -0.01 -0.04 1.69 1.71 2yt6A15 LYS 96 HD3 0.07 -0.02 0.00 -0.04 1.68 1.68 2yt6A15 LYS 96 HE2 0.06 0.11 0.08 -0.04 2.99 3.20 2yt6A15 LYS 96 HE3 0.05 -0.02 0.02 -0.04 2.99 3.00 2yt6A15 MET 97 H 0.08 0.14 0.03 -0.55 8.47 8.17 2yt6A15 MET 97 HA 0.15 0.18 0.50 -0.75 4.52 4.59 2yt6A15 MET 97 HB2 0.06 0.08 0.06 -0.04 2.15 2.30 2yt6A15 MET 97 HB3 0.06 -0.17 0.05 -0.04 2.03 1.93 2yt6A15 MET 97 HG2 0.04 0.06 -0.00 -0.04 2.63 2.70 2yt6A15 MET 97 HG3 0.03 -0.05 -0.05 -0.04 2.56 2.45 2yt6A15 MET 97 HE3 0.04 0.01 -0.32 -0.04 2.10 1.79 2yt6A15 GLY 98 H 0.08 -0.04 0.03 -0.55 8.43 7.96 2yt6A15 GLY 98 HA2 0.07 -0.02 0.29 -0.51 4.01 3.84 2yt6A15 GLY 98 HA3 0.09 0.25 0.80 -0.51 4.01 4.64 2yt6A15 ARG 99 H 0.04 -0.02 0.12 -0.55 8.46 8.05 2yt6A15 ARG 99 HA 0.03 0.01 0.34 -0.75 4.34 3.96 2yt6A15 ARG 99 HB2 0.02 -0.02 0.10 -0.04 1.90 1.96 2yt6A15 ARG 99 HB3 0.02 0.04 -0.00 -0.04 1.80 1.81 2yt6A15 ARG 99 HG2 0.03 -0.09 0.13 -0.04 1.67 1.70 2yt6A15 ARG 99 HG3 0.02 0.02 0.06 -0.04 1.67 1.73 2yt6A15 ARG 99 HD2 0.02 0.01 0.03 -0.04 3.22 3.24 2yt6A15 ARG 99 HD3 0.02 0.03 0.04 -0.04 3.22 3.27 2yt6A15 LYS 100 H 0.02 0.17 0.22 -0.55 8.42 8.27 2yt6A15 LYS 100 HA 0.01 0.10 0.75 -0.75 4.32 4.43 2yt6A15 LYS 100 HB2 0.01 -0.03 0.02 -0.04 1.87 1.84 2yt6A15 LYS 100 HB3 0.00 -0.02 -0.00 -0.04 1.79 1.73 2yt6A15 LYS 100 HG2 0.02 0.37 -0.35 -0.04 1.46 1.46 2yt6A15 LYS 100 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.37 2yt6A15 LYS 100 HD2 0.01 -0.07 0.19 -0.04 1.69 1.78 2yt6A15 LYS 100 HD3 0.01 -0.00 0.05 -0.04 1.68 1.69 2yt6A15 LYS 100 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 2yt6A15 LYS 100 HE3 -0.00 -0.03 0.07 -0.04 2.99 2.98 2yt6A15 ASP 101 H 0.00 0.20 0.18 -0.55 8.40 8.24 2yt6A15 ASP 101 HA 0.00 0.20 0.98 -0.75 4.63 5.06 2yt6A15 ASP 101 HB2 0.00 0.05 0.00 -0.04 2.71 2.72 2yt6A15 ASP 101 HB3 0.00 0.03 -0.02 -0.04 2.70 2.68 2yt6A15 ALA 102 H -0.00 0.26 0.20 -0.55 8.40 8.31 2yt6A15 ALA 102 HA -0.01 0.15 0.80 -0.75 4.34 4.53 2yt6A15 ALA 102 HB3 -0.01 0.02 -0.09 -0.04 1.41 1.29 2yt6A15 GLU 103 H -0.01 0.04 0.13 -0.55 8.60 8.22 2yt6A15 GLU 103 HA -0.00 0.27 0.95 -0.75 4.29 4.75 2yt6A15 GLU 103 HB2 -0.01 -0.09 0.15 -0.04 2.09 2.11 2yt6A15 GLU 103 HB3 -0.00 0.04 -0.03 -0.04 1.99 1.95 2yt6A15 GLU 103 HG2 -0.00 0.09 -0.07 -0.04 2.34 2.32 2yt6A15 GLU 103 HG3 -0.00 -0.03 -0.22 -0.04 2.34 2.04 2yt6A15 SER 104 H -0.01 0.02 0.17 -0.55 8.46 8.10 2yt6A15 SER 104 HA -0.01 0.01 0.35 -0.75 4.49 4.08 2yt6A15 SER 104 HB2 -0.01 0.28 0.00 -0.04 3.95 4.18 2yt6A15 SER 104 HB3 -0.01 0.00 0.19 -0.04 3.93 4.08 2yt6A15 GLY 105 H -0.00 0.06 0.00 -0.55 8.43 7.94 2yt6A15 GLY 105 HA2 -0.00 0.24 0.84 -0.51 4.01 4.58 2yt6A15 GLY 105 HA3 -0.00 0.05 0.15 -0.51 4.01 3.71 2yt6A15 PRO 106 HA 0.00 -0.05 0.47 -0.51 4.44 4.36 2yt6A15 PRO 106 HB2 0.00 0.06 -0.02 -0.04 2.28 2.29 2yt6A15 PRO 106 HB3 0.00 0.01 0.08 -0.04 2.02 2.08 2yt6A15 PRO 106 HG2 0.00 0.08 0.14 -0.04 2.03 2.20 2yt6A15 PRO 106 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 2yt6A15 PRO 106 HD2 -0.00 0.13 0.22 -0.04 3.68 3.99 2yt6A15 PRO 106 HD3 -0.00 0.16 0.16 -0.04 3.65 3.92 2yt6A15 SER 107 H 0.01 -0.01 0.25 -0.55 8.46 8.15 2yt6A15 SER 107 HA 0.01 0.29 0.90 -0.75 4.49 4.93 2yt6A15 SER 107 HB2 0.01 0.03 -0.00 -0.04 3.95 3.94 2yt6A15 SER 107 HB3 0.00 0.07 -0.07 -0.04 3.93 3.89 2yt6A15 SER 108 H 0.01 0.00 0.17 -0.55 8.46 8.10 2yt6A15 SER 108 HA 0.01 0.08 0.36 -0.75 4.49 4.19 2yt6A15 SER 108 HB2 0.02 -0.07 0.12 -0.04 3.95 3.98 2yt6A15 SER 108 HB3 0.02 0.06 -0.00 -0.04 3.93 3.96 2yt6A15 GLY 109 H 0.01 -0.03 -0.42 -0.55 8.43 7.44 2yt6A15 GLY 109 HA2 0.01 0.17 0.39 -0.51 4.01 4.06 2yt6A15 GLY 109 HA3 0.01 -0.00 0.08 -0.51 4.01 3.58