============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 24 0.840 -20.194 0.502 -1.416 -99.200 -91.000 TRP 25 1.040 -15.602 7.999 0.353 -99.200 -91.000 TRP6 25 1.020 -16.324 7.533 2.550 -99.200 -91.000 HIS 28 0.900 -23.584 2.647 -3.066 -99.200 -91.000 TRP 53 1.040 -8.577 2.784 0.412 -99.200 -91.000 TRP6 53 1.020 -10.343 4.139 -0.371 -99.200 -91.000 PHE 54 1.000 -14.818 2.293 2.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ys9A12 GLY 1 HA2 -0.00 -0.05 0.19 -0.51 4.01 3.64 2ys9A12 GLY 1 HA3 -0.00 -0.05 0.14 -0.51 4.01 3.60 2ys9A12 SER 2 H -0.00 0.19 0.15 -0.55 8.46 8.25 2ys9A12 SER 2 HA -0.00 0.13 0.63 -0.75 4.49 4.50 2ys9A12 SER 2 HB2 -0.00 -0.03 -0.09 -0.04 3.95 3.78 2ys9A12 SER 2 HB3 -0.00 0.00 -0.03 -0.04 3.93 3.86 2ys9A12 SER 3 H -0.00 0.21 0.11 -0.55 8.46 8.23 2ys9A12 SER 3 HA -0.00 0.15 0.99 -0.75 4.49 4.88 2ys9A12 SER 3 HB2 -0.00 0.01 -0.08 -0.04 3.95 3.84 2ys9A12 SER 3 HB3 -0.00 -0.00 0.05 -0.04 3.93 3.94 2ys9A12 GLY 4 H -0.00 0.12 0.13 -0.55 8.43 8.13 2ys9A12 GLY 4 HA2 -0.00 0.01 0.33 -0.51 4.01 3.83 2ys9A12 GLY 4 HA3 -0.00 0.10 0.53 -0.51 4.01 4.13 2ys9A12 SER 5 H -0.00 0.15 0.16 -0.55 8.46 8.23 2ys9A12 SER 5 HA -0.00 0.20 0.95 -0.75 4.49 4.88 2ys9A12 SER 5 HB2 -0.00 -0.04 0.13 -0.04 3.95 4.00 2ys9A12 SER 5 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.90 2ys9A12 SER 6 H -0.00 0.30 0.14 -0.55 8.46 8.35 2ys9A12 SER 6 HA -0.00 0.09 0.66 -0.75 4.49 4.49 2ys9A12 SER 6 HB2 -0.00 0.01 -0.11 -0.04 3.95 3.81 2ys9A12 SER 6 HB3 -0.00 0.01 -0.03 -0.04 3.93 3.87 2ys9A12 GLY 7 H -0.00 0.11 0.02 -0.55 8.43 8.01 2ys9A12 GLY 7 HA2 -0.00 0.23 0.84 -0.51 4.01 4.58 2ys9A12 GLY 7 HA3 -0.00 -0.04 0.35 -0.51 4.01 3.81 2ys9A12 PRO 8 HA 0.00 0.02 0.41 -0.51 4.44 4.36 2ys9A12 PRO 8 HB2 0.00 0.09 0.07 -0.04 2.28 2.40 2ys9A12 PRO 8 HB3 0.00 -0.04 0.10 -0.04 2.02 2.04 2ys9A12 PRO 8 HG2 0.00 0.15 -0.07 -0.04 2.03 2.08 2ys9A12 PRO 8 HG3 -0.00 0.01 -0.02 -0.04 2.03 1.99 2ys9A12 PRO 8 HD2 -0.00 0.21 -0.11 -0.04 3.68 3.74 2ys9A12 PRO 8 HD3 -0.00 -0.04 -0.17 -0.04 3.65 3.40 2ys9A12 LEU 9 H 0.00 0.01 0.13 -0.55 8.37 7.96 2ys9A12 LEU 9 HA 0.00 0.05 0.37 -0.75 4.35 4.02 2ys9A12 LEU 9 HB2 0.00 -0.06 0.09 -0.04 1.64 1.63 2ys9A12 LEU 9 HB3 0.00 0.15 0.05 -0.04 1.64 1.79 2ys9A12 LEU 9 HG 0.00 -0.07 0.10 -0.04 1.64 1.63 2ys9A12 LEU 9 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 2ys9A12 LEU 9 HD23 0.00 0.01 0.06 -0.04 0.89 0.91 2ys9A12 PRO 10 HA 0.00 0.06 0.45 -0.51 4.44 4.44 2ys9A12 PRO 10 HB2 0.00 0.09 -0.06 -0.04 2.28 2.27 2ys9A12 PRO 10 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 2ys9A12 PRO 10 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 2ys9A12 PRO 10 HG3 0.00 0.01 0.07 -0.04 2.03 2.06 2ys9A12 PRO 10 HD2 0.00 0.03 0.22 -0.04 3.68 3.89 2ys9A12 PRO 10 HD3 0.00 0.14 0.18 -0.04 3.65 3.93 2ys9A12 ILE 11 H 0.00 0.09 0.16 -0.55 8.25 7.95 2ys9A12 ILE 11 HA 0.00 0.16 0.76 -0.75 4.18 4.35 2ys9A12 ILE 11 HB 0.00 0.08 0.05 -0.04 1.89 1.98 2ys9A12 ILE 11 HG12 0.00 -0.02 0.00 -0.04 1.49 1.43 2ys9A12 ILE 11 HG13 0.00 -0.11 0.13 -0.04 1.21 1.19 2ys9A12 ILE 11 HG23 0.00 0.00 -0.04 -0.04 0.93 0.85 2ys9A12 ILE 11 HD13 0.00 0.07 -0.29 -0.04 0.88 0.61 2ys9A12 PRO 12 HA 0.00 0.05 0.43 -0.51 4.44 4.42 2ys9A12 PRO 12 HB2 0.00 0.14 -0.02 -0.04 2.28 2.36 2ys9A12 PRO 12 HB3 0.00 -0.03 0.10 -0.04 2.02 2.05 2ys9A12 PRO 12 HG2 0.00 0.03 0.04 -0.04 2.03 2.07 2ys9A12 PRO 12 HG3 0.00 -0.01 0.07 -0.04 2.03 2.05 2ys9A12 PRO 12 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 2ys9A12 PRO 12 HD3 0.00 0.16 0.20 -0.04 3.65 3.97 2ys9A12 PRO 13 HA 0.00 0.08 0.46 -0.51 4.44 4.46 2ys9A12 PRO 13 HB2 0.00 0.16 0.04 -0.04 2.28 2.44 2ys9A12 PRO 13 HB3 0.00 -0.04 0.13 -0.04 2.02 2.08 2ys9A12 PRO 13 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 2ys9A12 PRO 13 HG3 0.01 -0.03 0.10 -0.04 2.03 2.06 2ys9A12 PRO 13 HD2 0.00 0.04 0.22 -0.04 3.68 3.90 2ys9A12 PRO 13 HD3 0.00 0.13 0.21 -0.04 3.65 3.95 2ys9A12 PRO 14 HA 0.00 0.07 0.41 -0.51 4.44 4.41 2ys9A12 PRO 14 HB2 -0.00 0.08 -0.02 -0.04 2.28 2.30 2ys9A12 PRO 14 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 2ys9A12 PRO 14 HG2 -0.00 0.04 -0.02 -0.04 2.03 2.01 2ys9A12 PRO 14 HG3 -0.00 0.00 0.06 -0.04 2.03 2.05 2ys9A12 PRO 14 HD2 -0.00 0.05 0.22 -0.04 3.68 3.90 2ys9A12 PRO 14 HD3 -0.00 0.16 0.20 -0.04 3.65 3.96 2ys9A12 PRO 15 HA 0.01 0.09 0.48 -0.51 4.44 4.50 2ys9A12 PRO 15 HB2 0.01 0.03 0.07 -0.04 2.28 2.34 2ys9A12 PRO 15 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 2ys9A12 PRO 15 HG2 0.00 0.01 0.15 -0.04 2.03 2.15 2ys9A12 PRO 15 HG3 0.00 -0.00 0.11 -0.04 2.03 2.10 2ys9A12 PRO 15 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 2ys9A12 PRO 15 HD3 0.00 0.13 0.19 -0.04 3.65 3.93 2ys9A12 PRO 16 HA -0.01 0.10 0.38 -0.51 4.44 4.41 2ys9A12 PRO 16 HB2 -0.02 -0.02 -0.05 -0.04 2.28 2.15 2ys9A12 PRO 16 HB3 -0.01 0.15 0.09 -0.04 2.02 2.22 2ys9A12 PRO 16 HG2 0.02 -0.10 0.03 -0.04 2.03 1.94 2ys9A12 PRO 16 HG3 0.02 0.00 0.06 -0.04 2.03 2.07 2ys9A12 PRO 16 HD2 0.01 -0.03 0.25 -0.04 3.68 3.87 2ys9A12 PRO 16 HD3 0.01 0.47 0.33 -0.04 3.65 4.42 2ys9A12 ASP 17 H -0.04 0.40 0.11 -0.55 8.40 8.33 2ys9A12 ASP 17 HA -0.02 0.11 0.92 -0.75 4.63 4.89 2ys9A12 ASP 17 HB2 -0.05 -0.01 0.15 -0.04 2.71 2.75 2ys9A12 ASP 17 HB3 -0.03 -0.10 0.08 -0.04 2.70 2.62 2ys9A12 ILE 18 H -0.03 0.26 0.16 -0.55 8.25 8.10 2ys9A12 ILE 18 HA -0.28 0.15 0.67 -0.75 4.18 3.96 2ys9A12 ILE 18 HB 0.06 0.02 0.01 -0.04 1.89 1.94 2ys9A12 ILE 18 HG12 0.03 0.08 -0.03 -0.04 1.49 1.53 2ys9A12 ILE 18 HG13 0.14 0.04 -0.02 -0.04 1.21 1.33 2ys9A12 ILE 18 HG23 0.05 -0.02 0.05 -0.04 0.93 0.97 2ys9A12 ILE 18 HD13 0.04 0.02 -0.18 -0.04 0.88 0.72 2ys9A12 GLN 19 H -0.04 0.10 -0.05 -0.55 8.47 7.93 2ys9A12 GLN 19 HA 0.00 0.04 0.38 -0.75 4.36 4.04 2ys9A12 GLN 19 HB2 -0.01 0.04 0.09 -0.04 2.15 2.23 2ys9A12 GLN 19 HB3 0.01 0.03 -0.07 -0.04 2.02 1.95 2ys9A12 GLN 19 HG2 0.03 -0.01 0.04 -0.04 2.40 2.42 2ys9A12 GLN 19 HG3 0.01 0.01 0.05 -0.04 2.39 2.43 2ys9A12 GLN 19 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 2ys9A12 GLN 19 HE22 0.02 0.02 -0.00 -0.04 7.69 7.68 2ys9A12 PRO 20 HA -0.01 0.07 0.29 -0.51 4.44 4.28 2ys9A12 PRO 20 HB2 -0.11 0.03 -0.04 -0.04 2.28 2.12 2ys9A12 PRO 20 HB3 -0.06 0.04 0.03 -0.04 2.02 1.99 2ys9A12 PRO 20 HG2 -0.08 0.22 -0.16 -0.04 2.03 1.98 2ys9A12 PRO 20 HG3 -0.04 0.06 -0.06 -0.04 2.03 1.94 2ys9A12 PRO 20 HD2 -0.10 0.09 -0.86 -0.04 3.68 2.77 2ys9A12 PRO 20 HD3 -0.04 0.08 -0.05 -0.04 3.65 3.60 2ys9A12 LEU 21 H -0.26 0.23 -0.42 -0.55 8.37 7.37 2ys9A12 LEU 21 HA 0.06 0.07 0.55 -0.75 4.35 4.27 2ys9A12 LEU 21 HB2 -1.47 0.09 0.09 -0.04 1.64 0.31 2ys9A12 LEU 21 HB3 -0.55 -0.01 -0.01 -0.04 1.64 1.03 2ys9A12 LEU 21 HG -0.32 -0.02 -0.02 -0.04 1.64 1.24 2ys9A12 LEU 21 HD13 -0.85 0.01 -0.00 -0.04 0.93 0.05 2ys9A12 LEU 21 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.76 2ys9A12 GLU 22 H -0.35 0.64 0.08 -0.55 8.60 8.42 2ys9A12 GLU 22 HA 0.30 0.03 0.36 -0.75 4.29 4.23 2ys9A12 GLU 22 HB2 0.06 -0.01 0.16 -0.04 2.09 2.26 2ys9A12 GLU 22 HB3 0.19 0.00 -0.01 -0.04 1.99 2.13 2ys9A12 GLU 22 HG2 0.25 -0.02 0.06 -0.04 2.34 2.59 2ys9A12 GLU 22 HG3 0.19 -0.06 -0.10 -0.04 2.34 2.33 2ys9A12 ARG 23 H 0.07 0.78 -0.10 -0.55 8.46 8.66 2ys9A12 ARG 23 HA 0.11 0.03 0.37 -0.75 4.34 4.11 2ys9A12 ARG 23 HB2 0.10 0.09 0.05 -0.04 1.90 2.10 2ys9A12 ARG 23 HB3 0.10 -0.02 -0.05 -0.04 1.80 1.79 2ys9A12 ARG 23 HG2 0.07 -0.03 0.01 -0.04 1.67 1.67 2ys9A12 ARG 23 HG3 0.05 0.06 0.01 -0.04 1.67 1.75 2ys9A12 ARG 23 HD2 0.04 -0.03 -0.05 -0.04 3.22 3.14 2ys9A12 ARG 23 HD3 0.05 0.00 -0.08 -0.04 3.22 3.16 2ys9A12 TYR 24 H 0.25 0.36 -0.27 -0.55 8.29 8.08 2ys9A12 TYR 24 HA 0.23 0.01 0.43 -0.75 4.56 4.47 2ys9A12 TYR 24 HB2 0.10 0.15 0.21 -0.04 3.06 3.48 2ys9A12 TYR 24 HB3 0.26 0.07 0.17 -0.04 2.98 3.44 2ys9A12 TYR 24 HD2 0.20 0.01 -0.04 -0.04 7.15 7.28 2ys9A12 TYR 24 HE2 -0.27 0.10 0.05 -0.04 6.85 6.70 2ys9A12 TRP 25 H 0.41 0.69 -0.25 -0.55 7.97 8.28 2ys9A12 TRP 25 HA 0.15 -0.12 0.46 -0.75 4.62 4.36 2ys9A12 TRP 25 HB2 -0.10 -0.04 0.03 -0.04 3.23 3.09 2ys9A12 TRP 25 HB3 0.08 0.17 0.18 -0.04 3.23 3.62 2ys9A12 TRP 25 HD1 0.04 0.01 -0.09 -0.04 7.22 7.13 2ys9A12 TRP 25 HE1 -0.01 0.03 -0.06 -0.04 10.20 10.11 2ys9A12 TRP 25 HE3 0.31 -0.09 -0.10 -0.04 7.59 7.67 2ys9A12 TRP 25 HZ2 0.01 0.10 -0.16 -0.04 7.44 7.36 2ys9A12 TRP 25 HZ3 0.36 -0.09 -0.19 -0.04 7.13 7.18 2ys9A12 TRP 25 HH2 0.10 0.02 -0.10 -0.04 7.19 7.17 2ys9A12 ALA 26 H 0.22 0.56 -0.02 -0.55 8.40 8.63 2ys9A12 ALA 26 HA -0.18 0.08 0.43 -0.75 4.34 3.91 2ys9A12 ALA 26 HB3 0.07 0.01 0.06 -0.04 1.41 1.51 2ys9A12 ALA 27 H 0.02 0.23 -0.48 -0.55 8.40 7.62 2ys9A12 ALA 27 HA -0.12 0.05 0.55 -0.75 4.34 4.07 2ys9A12 ALA 27 HB3 0.01 -0.04 0.08 -0.04 1.41 1.42 2ys9A12 HIS 28 H -0.10 0.54 0.09 -0.55 8.41 8.39 2ys9A12 HIS 28 HA -0.20 0.19 0.92 -0.75 4.63 4.78 2ys9A12 HIS 28 HB2 -0.64 -0.05 0.13 -0.04 3.26 2.67 2ys9A12 HIS 28 HB3 -0.24 -0.03 0.04 -0.04 3.20 2.92 2ys9A12 HIS 28 HD2 -0.08 -0.02 -0.02 -0.04 6.97 6.81 2ys9A12 HIS 28 HE1 0.06 -0.02 -0.04 -0.04 7.75 7.70 2ys9A12 GLN 29 H -0.21 0.21 0.31 -0.55 8.47 8.24 2ys9A12 GLN 29 HA -0.89 -0.07 0.45 -0.75 4.36 3.10 2ys9A12 GLN 29 HB2 -0.64 0.10 -0.20 -0.04 2.15 1.38 2ys9A12 GLN 29 HB3 -0.43 0.12 0.30 -0.04 2.02 1.97 2ys9A12 GLN 29 HG2 -0.88 -0.07 0.16 -0.04 2.40 1.57 2ys9A12 GLN 29 HG3 -2.90 -0.06 0.06 -0.04 2.39 -0.56 2ys9A12 GLN 29 HE21 -0.82 0.11 -0.07 -0.04 6.97 6.14 2ys9A12 GLN 29 HE22 -0.29 -0.06 -0.03 -0.04 7.69 7.27 2ys9A12 GLN 30 H 0.05 0.10 -0.10 -0.55 8.47 7.97 2ys9A12 GLN 30 HA 0.19 0.11 0.64 -0.75 4.36 4.55 2ys9A12 GLN 30 HB2 0.04 -0.07 -0.08 -0.04 2.15 1.99 2ys9A12 GLN 30 HB3 0.07 -0.02 -0.07 -0.04 2.02 1.96 2ys9A12 GLN 30 HG2 -0.02 0.25 -0.08 -0.04 2.40 2.51 2ys9A12 GLN 30 HG3 -0.05 0.19 -0.58 -0.04 2.39 1.90 2ys9A12 GLN 30 HE21 -0.05 0.13 -0.03 -0.04 6.97 6.98 2ys9A12 GLN 30 HE22 -0.01 -0.08 -0.02 -0.04 7.69 7.54 2ys9A12 LEU 31 H 0.26 0.21 0.06 -0.55 8.37 8.36 2ys9A12 LEU 31 HA 0.03 0.08 0.66 -0.75 4.35 4.36 2ys9A12 LEU 31 HB2 -0.33 0.03 -0.01 -0.04 1.64 1.30 2ys9A12 LEU 31 HB3 0.03 0.04 0.08 -0.04 1.64 1.75 2ys9A12 LEU 31 HG -0.15 -0.06 -0.36 -0.04 1.64 1.03 2ys9A12 LEU 31 HD13 -0.69 -0.01 -0.11 -0.04 0.93 0.08 2ys9A12 LEU 31 HD23 -0.15 0.02 -0.08 -0.04 0.89 0.63 2ys9A12 ARG 32 H -0.03 0.19 0.15 -0.55 8.46 8.21 2ys9A12 ARG 32 HA 0.00 0.27 0.95 -0.75 4.34 4.81 2ys9A12 ARG 32 HB2 0.00 -0.11 0.13 -0.04 1.90 1.89 2ys9A12 ARG 32 HB3 0.00 -0.03 0.08 -0.04 1.80 1.82 2ys9A12 ARG 32 HG2 0.04 0.10 -0.15 -0.04 1.67 1.62 2ys9A12 ARG 32 HG3 0.09 0.08 -0.49 -0.04 1.67 1.31 2ys9A12 ARG 32 HD2 0.06 0.09 -0.08 -0.04 3.22 3.25 2ys9A12 ARG 32 HD3 0.07 -0.02 -0.03 -0.04 3.22 3.20 2ys9A12 GLU 33 H -0.02 0.29 0.15 -0.55 8.60 8.48 2ys9A12 GLU 33 HA -0.04 0.08 0.36 -0.75 4.29 3.94 2ys9A12 GLU 33 HB2 -0.02 0.00 0.11 -0.04 2.09 2.15 2ys9A12 GLU 33 HB3 -0.02 0.05 0.07 -0.04 1.99 2.05 2ys9A12 GLU 33 HG2 -0.02 0.02 0.07 -0.04 2.34 2.37 2ys9A12 GLU 33 HG3 -0.01 0.00 0.09 -0.04 2.34 2.38 2ys9A12 THR 34 H -0.03 -0.01 -0.61 -0.55 8.28 7.08 2ys9A12 THR 34 HA -0.04 0.17 0.59 -0.75 4.39 4.35 2ys9A12 THR 34 HB -0.02 0.02 0.04 -0.04 4.32 4.32 2ys9A12 THR 34 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.14 2ys9A12 ASP 35 H -0.08 0.15 -0.02 -0.55 8.40 7.91 2ys9A12 ASP 35 HA -0.16 0.13 0.65 -0.75 4.63 4.50 2ys9A12 ASP 35 HB2 -0.52 0.03 0.14 -0.04 2.71 2.32 2ys9A12 ASP 35 HB3 -0.16 0.03 0.09 -0.04 2.70 2.62 2ys9A12 ILE 36 H -0.11 0.32 -0.35 -0.55 8.25 7.56 2ys9A12 ILE 36 HA -0.17 0.02 0.38 -0.75 4.18 3.66 2ys9A12 ILE 36 HB -0.08 0.15 0.12 -0.04 1.89 2.04 2ys9A12 ILE 36 HG12 -0.14 -0.01 -0.08 -0.04 1.49 1.21 2ys9A12 ILE 36 HG13 -0.14 -0.02 -0.24 -0.04 1.21 0.76 2ys9A12 ILE 36 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.69 2ys9A12 ILE 36 HD13 -0.06 -0.00 -0.13 -0.04 0.88 0.65 2ys9A12 PRO 37 HA -0.05 0.03 0.40 -0.51 4.44 4.31 2ys9A12 PRO 37 HB2 -0.04 0.06 -0.03 -0.04 2.28 2.23 2ys9A12 PRO 37 HB3 -0.04 0.00 0.10 -0.04 2.02 2.04 2ys9A12 PRO 37 HG2 -0.05 0.13 0.07 -0.04 2.03 2.13 2ys9A12 PRO 37 HG3 -0.04 0.07 0.12 -0.04 2.03 2.15 2ys9A12 PRO 37 HD2 -0.08 -0.06 -0.37 -0.04 3.68 3.12 2ys9A12 PRO 37 HD3 -0.06 0.17 0.17 -0.04 3.65 3.89 2ys9A12 GLN 38 H -0.09 0.22 -0.41 -0.55 8.47 7.64 2ys9A12 GLN 38 HA -0.07 0.10 0.44 -0.75 4.36 4.08 2ys9A12 GLN 38 HB2 -0.08 0.08 0.12 -0.04 2.15 2.23 2ys9A12 GLN 38 HB3 -0.13 -0.02 0.13 -0.04 2.02 1.95 2ys9A12 GLN 38 HG2 -0.09 -0.00 -0.01 -0.04 2.40 2.26 2ys9A12 GLN 38 HG3 -0.10 0.00 -0.21 -0.04 2.39 2.04 2ys9A12 GLN 38 HE21 -0.05 -0.00 -0.02 -0.04 6.97 6.86 2ys9A12 GLN 38 HE22 -0.04 0.01 0.01 -0.04 7.69 7.63 2ys9A12 LEU 39 H -0.15 0.48 -0.23 -0.55 8.37 7.93 2ys9A12 LEU 39 HA -0.12 0.08 0.51 -0.75 4.35 4.07 2ys9A12 LEU 39 HB2 -0.17 0.14 0.18 -0.04 1.64 1.75 2ys9A12 LEU 39 HB3 -0.12 -0.09 -0.06 -0.04 1.64 1.32 2ys9A12 LEU 39 HG -0.36 -0.02 0.08 -0.04 1.64 1.29 2ys9A12 LEU 39 HD13 -0.51 -0.02 -0.02 -0.04 0.93 0.33 2ys9A12 LEU 39 HD23 -0.21 -0.00 -0.03 -0.04 0.89 0.61 2ys9A12 SER 40 H -0.09 0.56 -0.11 -0.55 8.46 8.27 2ys9A12 SER 40 HA -0.07 -0.05 0.26 -0.75 4.49 3.89 2ys9A12 SER 40 HB2 -0.06 0.15 -0.00 -0.04 3.95 4.00 2ys9A12 SER 40 HB3 -0.05 0.06 -0.06 -0.04 3.93 3.84 2ys9A12 GLN 41 H -0.06 0.33 -0.52 -0.55 8.47 7.67 2ys9A12 GLN 41 HA -0.03 0.07 0.41 -0.75 4.36 4.05 2ys9A12 GLN 41 HB2 -0.05 0.15 0.11 -0.04 2.15 2.32 2ys9A12 GLN 41 HB3 -0.03 -0.03 0.02 -0.04 2.02 1.94 2ys9A12 GLN 41 HG2 -0.03 -0.04 0.05 -0.04 2.40 2.35 2ys9A12 GLN 41 HG3 -0.04 0.10 0.09 -0.04 2.39 2.50 2ys9A12 GLN 41 HE21 -0.04 0.14 -0.03 -0.04 6.97 6.99 2ys9A12 GLN 41 HE22 -0.03 -0.06 -0.03 -0.04 7.69 7.53 2ys9A12 ALA 42 H -0.06 0.25 -0.46 -0.55 8.40 7.59 2ys9A12 ALA 42 HA -0.04 0.12 0.66 -0.75 4.34 4.33 2ys9A12 ALA 42 HB3 -0.05 0.01 0.14 -0.04 1.41 1.46 2ys9A12 SER 43 H -0.08 0.63 0.12 -0.55 8.46 8.59 2ys9A12 SER 43 HA -0.07 0.11 0.61 -0.75 4.49 4.39 2ys9A12 SER 43 HB2 -0.11 -0.10 0.02 -0.04 3.95 3.73 2ys9A12 SER 43 HB3 -0.15 0.03 0.14 -0.04 3.93 3.91 2ys9A12 ARG 44 H -0.04 0.11 -1.06 -0.55 8.46 6.91 2ys9A12 ARG 44 HA -0.02 0.08 0.23 -0.75 4.34 3.88 2ys9A12 ARG 44 HB2 -0.02 0.05 0.09 -0.04 1.90 1.98 2ys9A12 ARG 44 HB3 -0.01 -0.02 0.15 -0.04 1.80 1.87 2ys9A12 ARG 44 HG2 -0.03 0.19 -0.20 -0.04 1.67 1.60 2ys9A12 ARG 44 HG3 -0.02 -0.00 -0.09 -0.04 1.67 1.52 2ys9A12 ARG 44 HD2 -0.02 0.00 0.04 -0.04 3.22 3.20 2ys9A12 ARG 44 HD3 -0.02 0.00 0.03 -0.04 3.22 3.20 2ys9A12 LEU 45 H -0.04 0.45 -0.12 -0.55 8.37 8.12 2ys9A12 LEU 45 HA -0.01 0.24 0.87 -0.75 4.35 4.70 2ys9A12 LEU 45 HB2 -0.03 -0.06 -0.06 -0.04 1.64 1.45 2ys9A12 LEU 45 HB3 0.01 -0.20 0.13 -0.04 1.64 1.54 2ys9A12 LEU 45 HG -0.05 0.23 -0.49 -0.04 1.64 1.30 2ys9A12 LEU 45 HD13 -0.08 -0.02 -0.12 -0.04 0.93 0.67 2ys9A12 LEU 45 HD23 0.01 0.02 -0.06 -0.04 0.89 0.82 2ys9A12 SER 46 H 0.01 0.10 0.17 -0.55 8.46 8.19 2ys9A12 SER 46 HA -0.01 0.29 0.77 -0.75 4.49 4.79 2ys9A12 SER 46 HB2 -0.00 0.08 0.14 -0.04 3.95 4.13 2ys9A12 SER 46 HB3 0.00 0.15 0.11 -0.04 3.93 4.16 2ys9A12 THR 47 H -0.01 0.26 0.14 -0.55 8.28 8.13 2ys9A12 THR 47 HA -0.02 0.10 0.26 -0.75 4.39 3.97 2ys9A12 THR 47 HB -0.01 0.02 -0.00 -0.04 4.32 4.28 2ys9A12 THR 47 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.15 2ys9A12 GLN 48 H 0.01 0.00 -0.53 -0.55 8.47 7.40 2ys9A12 GLN 48 HA 0.02 0.16 0.57 -0.75 4.36 4.34 2ys9A12 GLN 48 HB2 0.01 0.04 0.02 -0.04 2.15 2.18 2ys9A12 GLN 48 HB3 0.02 -0.03 0.04 -0.04 2.02 2.00 2ys9A12 GLN 48 HG2 0.02 0.05 -0.06 -0.04 2.40 2.37 2ys9A12 GLN 48 HG3 0.03 -0.01 -0.22 -0.04 2.39 2.14 2ys9A12 GLN 48 HE21 0.03 -0.08 0.01 -0.04 6.97 6.88 2ys9A12 GLN 48 HE22 0.02 0.05 -0.02 -0.04 7.69 7.69 2ys9A12 GLN 49 H 0.03 0.02 -0.07 -0.55 8.47 7.90 2ys9A12 GLN 49 HA 0.07 0.09 0.36 -0.75 4.36 4.13 2ys9A12 GLN 49 HB2 0.03 0.03 0.25 -0.04 2.15 2.41 2ys9A12 GLN 49 HB3 0.07 0.10 0.00 -0.04 2.02 2.15 2ys9A12 GLN 49 HG2 0.03 -0.04 0.11 -0.04 2.40 2.47 2ys9A12 GLN 49 HG3 0.03 -0.07 0.15 -0.04 2.39 2.46 2ys9A12 GLN 49 HE21 0.05 0.06 0.01 -0.04 6.97 7.05 2ys9A12 GLN 49 HE22 0.04 -0.05 0.01 -0.04 7.69 7.65 2ys9A12 VAL 50 H 0.04 0.43 -0.21 -0.55 8.24 7.95 2ys9A12 VAL 50 HA 0.19 0.05 0.35 -0.75 4.13 3.96 2ys9A12 VAL 50 HB -0.01 0.09 -0.01 -0.04 2.12 2.14 2ys9A12 VAL 50 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.80 2ys9A12 VAL 50 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.80 2ys9A12 LEU 51 H 0.05 0.23 -0.43 -0.55 8.37 7.68 2ys9A12 LEU 51 HA 0.04 -0.01 0.37 -0.75 4.35 4.00 2ys9A12 LEU 51 HB2 0.03 0.14 0.26 -0.04 1.64 2.03 2ys9A12 LEU 51 HB3 0.03 -0.01 -0.00 -0.04 1.64 1.62 2ys9A12 LEU 51 HG -0.02 0.01 0.08 -0.04 1.64 1.67 2ys9A12 LEU 51 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2ys9A12 LEU 51 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 2ys9A12 ASP 52 H 0.11 0.53 -0.19 -0.55 8.40 8.29 2ys9A12 ASP 52 HA 0.05 0.07 0.54 -0.75 4.63 4.53 2ys9A12 ASP 52 HB2 0.05 0.00 0.07 -0.04 2.71 2.79 2ys9A12 ASP 52 HB3 0.08 0.06 0.02 -0.04 2.70 2.82 2ys9A12 TRP 53 H 0.31 0.44 -0.14 -0.55 7.97 8.02 2ys9A12 TRP 53 HA -0.05 0.05 0.40 -0.75 4.62 4.26 2ys9A12 TRP 53 HB2 0.04 0.07 0.08 -0.04 3.23 3.38 2ys9A12 TRP 53 HB3 0.17 0.03 0.13 -0.04 3.23 3.52 2ys9A12 TRP 53 HD1 -0.02 0.01 -0.03 -0.04 7.22 7.14 2ys9A12 TRP 53 HE1 -0.05 -0.00 -0.01 -0.04 10.20 10.09 2ys9A12 TRP 53 HE3 -0.73 0.04 -0.39 -0.04 7.59 6.47 2ys9A12 TRP 53 HZ2 -0.10 -0.01 -0.01 -0.04 7.44 7.28 2ys9A12 TRP 53 HZ3 -0.90 0.03 -0.17 -0.04 7.13 6.05 2ys9A12 TRP 53 HH2 -0.21 -0.00 -0.05 -0.04 7.19 6.89 2ys9A12 PHE 54 H 0.64 0.53 -0.09 -0.55 8.34 8.87 2ys9A12 PHE 54 HA -0.19 0.04 0.41 -0.75 4.62 4.13 2ys9A12 PHE 54 HB2 0.10 0.10 0.09 -0.04 3.15 3.40 2ys9A12 PHE 54 HB3 0.03 -0.00 -0.07 -0.04 3.06 2.98 2ys9A12 PHE 54 HD2 0.38 0.09 -0.02 -0.04 7.28 7.68 2ys9A12 PHE 54 HE2 0.34 -0.04 -0.13 -0.04 7.38 7.50 2ys9A12 PHE 54 HZ 0.34 0.01 -0.06 -0.04 7.32 7.57 2ys9A12 ASP 55 H 0.13 0.31 -0.27 -0.55 8.40 8.02 2ys9A12 ASP 55 HA 0.03 -0.01 0.30 -0.75 4.63 4.20 2ys9A12 ASP 55 HB2 0.04 0.18 0.22 -0.04 2.71 3.11 2ys9A12 ASP 55 HB3 -0.01 0.08 0.08 -0.04 2.70 2.81 2ys9A12 SER 56 H -0.16 0.33 -0.42 -0.55 8.46 7.67 2ys9A12 SER 56 HA -0.14 -0.00 0.39 -0.75 4.49 3.98 2ys9A12 SER 56 HB2 -0.24 0.03 0.12 -0.04 3.95 3.82 2ys9A12 SER 56 HB3 -0.46 0.06 0.05 -0.04 3.93 3.53 2ys9A12 ARG 57 H -0.48 0.20 -0.22 -0.55 8.46 7.40 2ys9A12 ARG 57 HA -0.39 -0.03 0.44 -0.75 4.34 3.61 2ys9A12 ARG 57 HB2 -1.28 0.07 0.19 -0.04 1.90 0.84 2ys9A12 ARG 57 HB3 -1.31 -0.06 0.00 -0.04 1.80 0.39 2ys9A12 ARG 57 HG2 -1.12 0.09 0.06 -0.04 1.67 0.67 2ys9A12 ARG 57 HG3 -1.43 -0.11 -0.01 -0.04 1.67 0.09 2ys9A12 ARG 57 HD2 -0.76 -0.08 -0.02 -0.04 3.22 2.33 2ys9A12 ARG 57 HD3 -0.61 0.00 0.00 -0.04 3.22 2.57 2ys9A12 LEU 58 H -0.22 0.55 -0.06 -0.55 8.37 8.10 2ys9A12 LEU 58 HA 0.20 0.07 0.56 -0.75 4.35 4.42 2ys9A12 LEU 58 HB2 0.23 -0.01 0.02 -0.04 1.64 1.83 2ys9A12 LEU 58 HB3 0.23 -0.10 -0.01 -0.04 1.64 1.72 2ys9A12 LEU 58 HG 0.03 0.20 -0.03 -0.04 1.64 1.81 2ys9A12 LEU 58 HD13 0.07 -0.01 -0.49 -0.04 0.93 0.46 2ys9A12 LEU 58 HD23 0.15 -0.05 -0.14 -0.04 0.89 0.80 2ys9A12 PRO 59 HA 0.02 0.05 0.45 -0.51 4.44 4.45 2ys9A12 PRO 59 HB2 0.03 0.03 0.07 -0.04 2.28 2.38 2ys9A12 PRO 59 HB3 0.04 0.00 0.12 -0.04 2.02 2.14 2ys9A12 PRO 59 HG2 0.07 -0.01 0.14 -0.04 2.03 2.18 2ys9A12 PRO 59 HG3 0.07 0.00 0.11 -0.04 2.03 2.17 2ys9A12 PRO 59 HD2 0.15 0.03 0.18 -0.04 3.68 4.00 2ys9A12 PRO 59 HD3 0.13 0.17 0.22 -0.04 3.65 4.13 2ys9A12 GLN 60 H 0.00 0.19 0.23 -0.55 8.47 8.34 2ys9A12 GLN 60 HA 0.02 0.05 0.32 -0.75 4.36 4.00 2ys9A12 GLN 60 HB2 -0.00 -0.08 0.01 -0.04 2.15 2.03 2ys9A12 GLN 60 HB3 0.00 -0.01 -0.00 -0.04 2.02 1.97 2ys9A12 GLN 60 HG2 -0.01 -0.10 -0.00 -0.04 2.40 2.25 2ys9A12 GLN 60 HG3 -0.01 0.12 0.04 -0.04 2.39 2.50 2ys9A12 GLN 60 HE21 -0.02 -0.08 0.01 -0.04 6.97 6.84 2ys9A12 GLN 60 HE22 -0.03 -0.00 0.04 -0.04 7.69 7.66 2ys9A12 PRO 61 HA 0.02 0.10 0.46 -0.51 4.44 4.50 2ys9A12 PRO 61 HB2 0.01 -0.02 0.11 -0.04 2.28 2.34 2ys9A12 PRO 61 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 2ys9A12 PRO 61 HG2 0.01 -0.01 0.16 -0.04 2.03 2.15 2ys9A12 PRO 61 HG3 0.02 0.01 0.10 -0.04 2.03 2.12 2ys9A12 PRO 61 HD2 0.02 0.05 0.18 -0.04 3.68 3.88 2ys9A12 PRO 61 HD3 0.03 0.17 0.17 -0.04 3.65 3.97 2ys9A12 ALA 62 H 0.01 0.35 0.27 -0.55 8.40 8.49 2ys9A12 ALA 62 HA 0.01 0.12 0.85 -0.75 4.34 4.56 2ys9A12 ALA 62 HB3 0.00 0.01 -0.06 -0.04 1.41 1.32 2ys9A12 GLU 63 H 0.00 0.14 0.11 -0.55 8.60 8.31 2ys9A12 GLU 63 HA 0.00 0.00 0.28 -0.75 4.29 3.82 2ys9A12 GLU 63 HB2 0.00 0.19 -0.14 -0.04 2.09 2.10 2ys9A12 GLU 63 HB3 0.00 -0.03 0.20 -0.04 1.99 2.12 2ys9A12 GLU 63 HG2 0.00 -0.05 -0.03 -0.04 2.34 2.22 2ys9A12 GLU 63 HG3 0.00 0.03 -0.05 -0.04 2.34 2.28 2ys9A12 VAL 64 H 0.01 0.05 -0.28 -0.55 8.24 7.47 2ys9A12 VAL 64 HA 0.01 0.13 0.77 -0.75 4.13 4.28 2ys9A12 VAL 64 HB 0.01 -0.04 0.05 -0.04 2.12 2.10 2ys9A12 VAL 64 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.88 2ys9A12 VAL 64 HG23 0.01 0.03 -0.24 -0.04 0.95 0.71 2ys9A12 SER 65 H 0.01 0.16 0.12 -0.55 8.46 8.19 2ys9A12 SER 65 HA 0.00 -0.02 0.22 -0.75 4.49 3.95 2ys9A12 SER 65 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 2ys9A12 SER 65 HB3 0.00 -0.02 0.08 -0.04 3.93 3.96 2ys9A12 GLY 66 H 0.00 0.14 0.07 -0.55 8.43 8.10 2ys9A12 GLY 66 HA2 0.00 0.01 0.29 -0.51 4.01 3.81 2ys9A12 GLY 66 HA3 0.00 0.24 0.77 -0.51 4.01 4.51 2ys9A12 PRO 67 HA 0.00 0.09 0.46 -0.51 4.44 4.48 2ys9A12 PRO 67 HB2 0.00 0.02 0.02 -0.04 2.28 2.28 2ys9A12 PRO 67 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2ys9A12 PRO 67 HG2 0.00 0.02 -0.00 -0.04 2.03 2.01 2ys9A12 PRO 67 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2ys9A12 PRO 67 HD2 0.00 0.21 0.10 -0.04 3.68 3.95 2ys9A12 PRO 67 HD3 0.00 0.12 0.18 -0.04 3.65 3.91 2ys9A12 SER 68 H 0.00 -0.03 -0.48 -0.55 8.46 7.41 2ys9A12 SER 68 HA 0.00 0.06 0.28 -0.75 4.49 4.07 2ys9A12 SER 68 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 2ys9A12 SER 68 HB3 0.00 0.03 -0.03 -0.04 3.93 3.89 2ys9A12 SER 69 H 0.00 0.16 0.09 -0.55 8.46 8.17 2ys9A12 SER 69 HA 0.00 0.12 0.78 -0.75 4.49 4.64 2ys9A12 SER 69 HB2 0.00 0.11 -0.05 -0.04 3.95 3.97 2ys9A12 SER 69 HB3 0.00 -0.06 0.07 -0.04 3.93 3.90 2ys9A12 GLY 70 H 0.00 0.13 0.01 -0.55 8.43 8.03 2ys9A12 GLY 70 HA2 0.00 0.11 0.23 -0.51 4.01 3.84 2ys9A12 GLY 70 HA3 0.00 0.05 0.19 -0.51 4.01 3.74