============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 13 1.040 0.769 1.804 13.266 -99.200 -91.000 TRP6 13 1.020 1.738 -0.255 13.887 -99.200 -91.000 TYR 29 0.840 3.003 -6.501 8.468 -99.200 -91.000 TRP 30 1.040 5.757 3.013 10.503 -99.200 -91.000 TRP6 30 1.020 4.147 4.533 11.317 -99.200 -91.000 PHE 31 1.000 1.616 -0.738 4.095 -99.200 -91.000 TRP 40 1.040 5.464 -4.155 3.588 -99.200 -91.000 TRP6 40 1.020 5.464 -3.333 1.377 -99.200 -91.000 TYR 41 0.840 10.318 -0.015 7.761 -99.200 -91.000 TYR 51 0.840 10.099 -6.339 -1.261 -99.200 -91.000 PHE 67 1.000 -24.511 -5.272 -5.945 -99.200 -91.000 HIS 72 0.900 -14.289 4.393 2.341 -99.200 -91.000 PHE 74 1.000 -4.498 2.683 -1.289 -99.200 -91.000 PHE 77 1.000 -2.109 -1.142 -11.916 -99.200 -91.000 TYR 85 0.840 4.219 -9.372 -0.195 -99.200 -91.000 TRP 104 1.040 -2.876 6.658 3.814 -99.200 -91.000 TRP6 104 1.020 -0.521 6.561 3.921 -99.200 -91.000 PHE 108 1.000 0.212 5.934 -2.457 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ys1A19 GLY 1 HA2 -0.00 -0.00 0.13 -0.51 4.01 3.62 2ys1A19 GLY 1 HA3 -0.00 -0.11 0.23 -0.51 4.01 3.62 2ys1A19 SER 2 H -0.00 0.09 0.10 -0.55 8.46 8.10 2ys1A19 SER 2 HA -0.00 -0.02 0.31 -0.75 4.49 4.02 2ys1A19 SER 2 HB2 -0.00 -0.02 -0.23 -0.04 3.95 3.65 2ys1A19 SER 2 HB3 -0.00 0.17 0.27 -0.04 3.93 4.33 2ys1A19 SER 3 H -0.00 0.12 -0.06 -0.55 8.46 7.97 2ys1A19 SER 3 HA -0.00 0.12 0.77 -0.75 4.49 4.63 2ys1A19 SER 3 HB2 -0.00 -0.05 -0.06 -0.04 3.95 3.80 2ys1A19 SER 3 HB3 -0.00 0.15 -0.26 -0.04 3.93 3.77 2ys1A19 GLY 4 H -0.00 0.11 -0.02 -0.55 8.43 7.97 2ys1A19 GLY 4 HA2 -0.00 0.23 0.83 -0.51 4.01 4.56 2ys1A19 GLY 4 HA3 -0.01 -0.03 0.35 -0.51 4.01 3.81 2ys1A19 SER 5 H -0.00 0.15 0.04 -0.55 8.46 8.11 2ys1A19 SER 5 HA 0.00 0.23 0.79 -0.75 4.49 4.76 2ys1A19 SER 5 HB2 -0.00 0.00 0.17 -0.04 3.95 4.08 2ys1A19 SER 5 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 2ys1A19 SER 6 H 0.00 0.36 -0.18 -0.55 8.46 8.10 2ys1A19 SER 6 HA 0.01 0.14 0.84 -0.75 4.49 4.72 2ys1A19 SER 6 HB2 0.00 0.03 0.06 -0.04 3.95 4.01 2ys1A19 SER 6 HB3 0.00 -0.05 -0.07 -0.04 3.93 3.77 2ys1A19 GLY 7 H 0.01 0.21 -0.18 -0.55 8.43 7.93 2ys1A19 GLY 7 HA2 0.00 0.12 0.35 -0.51 4.01 3.97 2ys1A19 GLY 7 HA3 0.00 0.08 0.40 -0.51 4.01 3.98 2ys1A19 VAL 8 H 0.00 0.18 0.13 -0.55 8.24 8.00 2ys1A19 VAL 8 HA 0.00 0.10 0.96 -0.75 4.13 4.44 2ys1A19 VAL 8 HB 0.03 0.00 -0.04 -0.04 2.12 2.07 2ys1A19 VAL 8 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 2ys1A19 VAL 8 HG23 0.01 -0.00 -0.17 -0.04 0.95 0.74 2ys1A19 ILE 9 H -0.02 0.32 0.31 -0.55 8.25 8.31 2ys1A19 ILE 9 HA -0.05 0.17 0.87 -0.75 4.18 4.42 2ys1A19 ILE 9 HB -0.06 0.18 0.07 -0.04 1.89 2.05 2ys1A19 ILE 9 HG12 -0.03 0.03 -0.12 -0.04 1.49 1.34 2ys1A19 ILE 9 HG13 -0.02 -0.20 -0.21 -0.04 1.21 0.74 2ys1A19 ILE 9 HG23 -0.08 -0.00 -0.02 -0.04 0.93 0.79 2ys1A19 ILE 9 HD13 -0.02 0.02 -0.27 -0.04 0.88 0.57 2ys1A19 ARG 10 H -0.07 0.40 0.27 -0.55 8.46 8.51 2ys1A19 ARG 10 HA -0.24 0.08 0.54 -0.75 4.34 3.98 2ys1A19 ARG 10 HB2 -0.38 0.15 -0.19 -0.04 1.90 1.44 2ys1A19 ARG 10 HB3 -0.43 -0.03 -0.04 -0.04 1.80 1.25 2ys1A19 ARG 10 HG2 -2.17 -0.04 -0.08 -0.04 1.67 -0.67 2ys1A19 ARG 10 HG3 -1.12 0.01 0.02 -0.04 1.67 0.54 2ys1A19 ARG 10 HD2 -0.48 0.07 0.03 -0.04 3.22 2.81 2ys1A19 ARG 10 HD3 -0.77 -0.05 -0.01 -0.04 3.22 2.35 2ys1A19 ARG 11 H -0.26 0.25 0.20 -0.55 8.46 8.10 2ys1A19 ARG 11 HA -0.04 0.26 0.90 -0.75 4.34 4.70 2ys1A19 ARG 11 HB2 0.07 -0.02 -0.02 -0.04 1.90 1.89 2ys1A19 ARG 11 HB3 -0.56 -0.01 0.09 -0.04 1.80 1.27 2ys1A19 ARG 11 HG2 -0.06 0.15 -0.09 -0.04 1.67 1.63 2ys1A19 ARG 11 HG3 0.02 -0.07 -0.38 -0.04 1.67 1.20 2ys1A19 ARG 11 HD2 0.35 0.01 -0.04 -0.04 3.22 3.50 2ys1A19 ARG 11 HD3 0.15 -0.00 -0.07 -0.04 3.22 3.25 2ys1A19 GLY 12 H -0.73 0.44 0.24 -0.55 8.43 7.83 2ys1A19 GLY 12 HA2 0.30 -0.02 0.38 -0.51 4.01 4.16 2ys1A19 GLY 12 HA3 0.35 0.13 0.52 -0.51 4.01 4.49 2ys1A19 TRP 13 H 0.71 0.12 0.16 -0.55 7.97 8.41 2ys1A19 TRP 13 HA 0.31 0.22 0.79 -0.75 4.62 5.19 2ys1A19 TRP 13 HB2 0.21 -0.04 0.18 -0.04 3.23 3.54 2ys1A19 TRP 13 HB3 0.19 0.05 -0.01 -0.04 3.23 3.42 2ys1A19 TRP 13 HD1 0.56 -0.03 0.05 -0.04 7.22 7.76 2ys1A19 TRP 13 HE1 0.04 -0.02 -0.02 -0.04 10.20 10.17 2ys1A19 TRP 13 HE3 0.18 0.02 -0.19 -0.04 7.59 7.56 2ys1A19 TRP 13 HZ2 -0.07 -0.22 0.08 -0.04 7.44 7.19 2ys1A19 TRP 13 HZ3 0.08 0.14 -0.03 -0.04 7.13 7.29 2ys1A19 TRP 13 HH2 0.06 0.03 0.17 -0.04 7.19 7.41 2ys1A19 LEU 14 H 0.13 0.41 0.43 -0.55 8.37 8.79 2ys1A19 LEU 14 HA -0.09 0.19 0.93 -0.75 4.35 4.63 2ys1A19 LEU 14 HB2 -1.11 -0.01 0.11 -0.04 1.64 0.59 2ys1A19 LEU 14 HB3 -0.83 -0.02 -0.08 -0.04 1.64 0.67 2ys1A19 LEU 14 HG -0.43 0.01 -0.26 -0.04 1.64 0.92 2ys1A19 LEU 14 HD13 -1.26 -0.00 -0.10 -0.04 0.93 -0.47 2ys1A19 LEU 14 HD23 -0.37 0.01 -0.02 -0.04 0.89 0.46 2ys1A19 THR 15 H -0.14 0.32 0.08 -0.55 8.28 7.99 2ys1A19 THR 15 HA 0.01 0.15 0.74 -0.75 4.39 4.53 2ys1A19 THR 15 HB -0.06 -0.03 0.09 -0.04 4.32 4.27 2ys1A19 THR 15 HG23 -0.02 0.00 -0.23 -0.04 1.22 0.93 2ys1A19 ILE 16 H -0.02 0.41 -0.08 -0.55 8.25 8.02 2ys1A19 ILE 16 HA -0.25 0.15 0.46 -0.75 4.18 3.80 2ys1A19 ILE 16 HB -0.03 0.11 0.13 -0.04 1.89 2.05 2ys1A19 ILE 16 HG12 -0.20 -0.00 -0.06 -0.04 1.49 1.19 2ys1A19 ILE 16 HG13 0.02 -0.01 0.01 -0.04 1.21 1.20 2ys1A19 ILE 16 HG23 -0.26 -0.05 -0.37 -0.04 0.93 0.21 2ys1A19 ILE 16 HD13 -0.39 -0.01 -0.02 -0.04 0.88 0.42 2ys1A19 ASN 17 H -0.19 0.20 0.32 -0.55 8.53 8.31 2ys1A19 ASN 17 HA -0.09 0.00 0.26 -0.75 4.76 4.19 2ys1A19 ASN 17 HB2 -0.14 -0.05 -0.03 -0.04 2.88 2.62 2ys1A19 ASN 17 HB3 -0.13 -0.04 -0.06 -0.04 2.79 2.52 2ys1A19 ASN 17 HD21 -0.10 -0.04 -0.10 -0.04 7.03 6.75 2ys1A19 ASN 17 HD22 -0.07 0.01 -0.05 -0.04 7.74 7.59 2ys1A19 ASN 18 H -0.15 0.15 -0.49 -0.55 8.53 7.50 2ys1A19 ASN 18 HA -0.07 0.15 0.78 -0.75 4.76 4.87 2ys1A19 ASN 18 HB2 -0.07 0.03 -0.01 -0.04 2.88 2.78 2ys1A19 ASN 18 HB3 -0.08 0.02 -0.21 -0.04 2.79 2.49 2ys1A19 ASN 18 HD21 -0.09 -0.01 -0.24 -0.04 7.03 6.66 2ys1A19 ASN 18 HD22 -0.10 0.17 0.07 -0.04 7.74 7.84 2ys1A19 ILE 19 H -0.07 0.16 0.11 -0.55 8.25 7.89 2ys1A19 ILE 19 HA -0.34 0.18 0.91 -0.75 4.18 4.17 2ys1A19 ILE 19 HB -0.20 0.05 -0.01 -0.04 1.89 1.68 2ys1A19 ILE 19 HG12 0.00 -0.04 -0.27 -0.04 1.49 1.14 2ys1A19 ILE 19 HG13 -0.33 -0.04 0.10 -0.04 1.21 0.90 2ys1A19 ILE 19 HG23 0.03 0.05 -0.04 -0.04 0.93 0.92 2ys1A19 ILE 19 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.78 2ys1A19 SER 20 H -0.03 0.12 0.11 -0.55 8.46 8.11 2ys1A19 SER 20 HA 0.03 0.06 0.45 -0.75 4.49 4.28 2ys1A19 SER 20 HB2 0.06 0.10 -0.41 -0.04 3.95 3.66 2ys1A19 SER 20 HB3 0.04 0.06 -0.23 -0.04 3.93 3.76 2ys1A19 LEU 21 H 0.02 0.08 0.12 -0.55 8.37 8.04 2ys1A19 LEU 21 HA -0.00 0.17 0.61 -0.75 4.35 4.37 2ys1A19 LEU 21 HB2 0.01 -0.08 0.16 -0.04 1.64 1.69 2ys1A19 LEU 21 HB3 0.00 0.06 0.02 -0.04 1.64 1.68 2ys1A19 LEU 21 HG -0.00 0.04 0.02 -0.04 1.64 1.65 2ys1A19 LEU 21 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 2ys1A19 LEU 21 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 2ys1A19 MET 22 H 0.02 -0.09 0.05 -0.55 8.47 7.90 2ys1A19 MET 22 HA 0.01 0.15 0.58 -0.75 4.52 4.51 2ys1A19 MET 22 HB2 0.02 -0.15 0.19 -0.04 2.15 2.17 2ys1A19 MET 22 HB3 0.02 0.05 0.02 -0.04 2.03 2.08 2ys1A19 MET 22 HG2 0.01 0.07 0.01 -0.04 2.63 2.67 2ys1A19 MET 22 HG3 0.01 -0.07 0.06 -0.04 2.56 2.52 2ys1A19 MET 22 HE3 0.01 0.01 0.00 -0.04 2.10 2.08 2ys1A19 LYS 23 H 0.03 -0.06 0.01 -0.55 8.42 7.85 2ys1A19 LYS 23 HA 0.03 0.06 0.25 -0.75 4.32 3.91 2ys1A19 LYS 23 HB2 0.05 -0.02 0.08 -0.04 1.87 1.94 2ys1A19 LYS 23 HB3 0.06 0.01 -0.13 -0.04 1.79 1.69 2ys1A19 LYS 23 HG2 0.07 -0.10 0.04 -0.04 1.46 1.43 2ys1A19 LYS 23 HG3 0.05 0.04 0.05 -0.04 1.46 1.56 2ys1A19 LYS 23 HD2 0.06 -0.00 0.01 -0.04 1.69 1.72 2ys1A19 LYS 23 HD3 0.09 0.02 -0.02 -0.04 1.68 1.73 2ys1A19 LYS 23 HE2 0.09 0.03 0.00 -0.04 2.99 3.08 2ys1A19 LYS 23 HE3 0.07 -0.00 -0.00 -0.04 2.99 3.01 2ys1A19 GLY 24 H 0.04 0.06 0.00 -0.55 8.43 7.98 2ys1A19 GLY 24 HA2 0.03 0.02 0.29 -0.51 4.01 3.83 2ys1A19 GLY 24 HA3 0.02 0.18 0.45 -0.51 4.01 4.15 2ys1A19 GLY 25 H 0.05 0.21 -0.00 -0.55 8.43 8.14 2ys1A19 GLY 25 HA2 0.02 0.11 0.74 -0.51 4.01 4.37 2ys1A19 GLY 25 HA3 0.03 0.06 0.29 -0.51 4.01 3.89 2ys1A19 SER 26 H 0.00 0.16 0.10 -0.55 8.46 8.18 2ys1A19 SER 26 HA -0.02 -0.02 0.38 -0.75 4.49 4.07 2ys1A19 SER 26 HB2 -0.01 -0.05 -0.05 -0.04 3.95 3.80 2ys1A19 SER 26 HB3 -0.05 0.22 0.15 -0.04 3.93 4.21 2ys1A19 LYS 27 H 0.01 0.06 -0.11 -0.55 8.42 7.82 2ys1A19 LYS 27 HA 0.15 0.09 0.23 -0.75 4.32 4.05 2ys1A19 LYS 27 HB2 0.01 -0.06 -0.09 -0.04 1.87 1.69 2ys1A19 LYS 27 HB3 0.03 0.17 -0.03 -0.04 1.79 1.92 2ys1A19 LYS 27 HG2 0.00 0.13 -0.06 -0.04 1.46 1.48 2ys1A19 LYS 27 HG3 0.05 -0.06 -0.10 -0.04 1.46 1.31 2ys1A19 LYS 27 HD2 0.02 -0.18 -0.22 -0.04 1.69 1.26 2ys1A19 LYS 27 HD3 0.00 -0.00 -0.07 -0.04 1.68 1.57 2ys1A19 LYS 27 HE2 0.01 0.04 -0.03 -0.04 2.99 2.96 2ys1A19 LYS 27 HE3 0.00 0.04 -0.11 -0.04 2.99 2.89 2ys1A19 GLU 28 H -0.02 -0.15 -0.72 -0.55 8.60 7.17 2ys1A19 GLU 28 HA 0.14 0.14 0.75 -0.75 4.29 4.57 2ys1A19 GLU 28 HB2 0.28 0.04 -0.10 -0.04 2.09 2.27 2ys1A19 GLU 28 HB3 0.09 -0.11 -0.04 -0.04 1.99 1.89 2ys1A19 GLU 28 HG2 0.04 -0.01 -0.02 -0.04 2.34 2.32 2ys1A19 GLU 28 HG3 0.39 0.05 -0.21 -0.04 2.34 2.52 2ys1A19 TYR 29 H 0.37 0.51 0.40 -0.55 8.29 9.02 2ys1A19 TYR 29 HA 0.25 0.25 0.73 -0.75 4.56 5.03 2ys1A19 TYR 29 HB2 0.38 -0.08 -0.05 -0.04 3.06 3.27 2ys1A19 TYR 29 HB3 0.26 0.02 0.04 -0.04 2.98 3.26 2ys1A19 TYR 29 HD2 0.17 0.05 -0.23 -0.04 7.15 7.10 2ys1A19 TYR 29 HE2 0.11 -0.11 -0.05 -0.04 6.85 6.76 2ys1A19 TRP 30 H 0.30 0.82 0.12 -0.55 7.97 8.66 2ys1A19 TRP 30 HA -0.55 0.11 0.72 -0.75 4.62 4.14 2ys1A19 TRP 30 HB2 -0.99 -0.10 -0.39 -0.04 3.23 1.71 2ys1A19 TRP 30 HB3 -0.14 -0.10 -0.08 -0.04 3.23 2.88 2ys1A19 TRP 30 HD1 -0.15 -0.06 -0.06 -0.04 7.22 6.90 2ys1A19 TRP 30 HE1 -0.11 0.06 -0.08 -0.04 10.20 10.02 2ys1A19 TRP 30 HE3 -1.67 0.01 -0.19 -0.04 7.59 5.70 2ys1A19 TRP 30 HZ2 0.02 0.05 -0.05 -0.04 7.44 7.42 2ys1A19 TRP 30 HZ3 0.31 -0.04 -0.07 -0.04 7.13 7.29 2ys1A19 TRP 30 HH2 0.12 0.04 -0.10 -0.04 7.19 7.21 2ys1A19 PHE 31 H 0.06 0.34 0.24 -0.55 8.34 8.42 2ys1A19 PHE 31 HA 0.02 0.19 0.67 -0.75 4.62 4.74 2ys1A19 PHE 31 HB2 -0.25 0.11 0.20 -0.04 3.15 3.17 2ys1A19 PHE 31 HB3 -0.21 0.00 -0.07 -0.04 3.06 2.74 2ys1A19 PHE 31 HD2 -0.03 -0.01 -0.19 -0.04 7.28 7.00 2ys1A19 PHE 31 HE2 -0.20 0.04 -0.10 -0.04 7.38 7.09 2ys1A19 PHE 31 HZ -0.69 0.02 -0.10 -0.04 7.32 6.51 2ys1A19 VAL 32 H -0.04 0.70 0.33 -0.55 8.24 8.68 2ys1A19 VAL 32 HA -0.17 0.16 1.07 -0.75 4.13 4.44 2ys1A19 VAL 32 HB 0.10 -0.00 0.27 -0.04 2.12 2.45 2ys1A19 VAL 32 HG13 0.05 0.01 -0.07 -0.04 0.97 0.92 2ys1A19 VAL 32 HG23 -0.17 0.03 -0.14 -0.04 0.95 0.63 2ys1A19 LEU 33 H 0.15 0.38 0.14 -0.55 8.37 8.49 2ys1A19 LEU 33 HA 0.06 0.09 0.68 -0.75 4.35 4.43 2ys1A19 LEU 33 HB2 0.13 -0.04 0.00 -0.04 1.64 1.69 2ys1A19 LEU 33 HB3 0.22 0.02 0.18 -0.04 1.64 2.02 2ys1A19 LEU 33 HG -0.06 0.10 -0.30 -0.04 1.64 1.33 2ys1A19 LEU 33 HD13 -0.22 0.00 -0.11 -0.04 0.93 0.56 2ys1A19 LEU 33 HD23 -0.29 -0.01 -0.21 -0.04 0.89 0.33 2ys1A19 THR 34 H 0.03 0.57 0.36 -0.55 8.28 8.69 2ys1A19 THR 34 HA 0.00 -0.06 1.00 -0.75 4.39 4.58 2ys1A19 THR 34 HB 0.01 0.15 0.29 -0.04 4.32 4.73 2ys1A19 THR 34 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.10 2ys1A19 ALA 35 H 0.00 0.33 0.18 -0.55 8.40 8.36 2ys1A19 ALA 35 HA 0.01 0.14 0.38 -0.75 4.34 4.11 2ys1A19 ALA 35 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 2ys1A19 GLU 36 H 0.01 -0.11 -0.56 -0.55 8.60 7.39 2ys1A19 GLU 36 HA 0.00 0.22 0.81 -0.75 4.29 4.57 2ys1A19 GLU 36 HB2 -0.00 0.04 0.01 -0.04 2.09 2.10 2ys1A19 GLU 36 HB3 -0.00 -0.06 0.09 -0.04 1.99 1.98 2ys1A19 GLU 36 HG2 -0.02 -0.05 -0.11 -0.04 2.34 2.12 2ys1A19 GLU 36 HG3 -0.01 0.01 -0.36 -0.04 2.34 1.94 2ys1A19 SER 37 H 0.01 0.08 0.12 -0.55 8.46 8.12 2ys1A19 SER 37 HA 0.03 0.12 0.51 -0.75 4.49 4.40 2ys1A19 SER 37 HB2 -0.03 0.15 -0.18 -0.04 3.95 3.85 2ys1A19 SER 37 HB3 -0.03 0.05 -0.37 -0.04 3.93 3.54 2ys1A19 LEU 38 H 0.04 0.84 0.28 -0.55 8.37 8.99 2ys1A19 LEU 38 HA 0.05 0.32 1.11 -0.75 4.35 5.08 2ys1A19 LEU 38 HB2 0.14 -0.03 -0.04 -0.04 1.64 1.68 2ys1A19 LEU 38 HB3 0.21 0.11 0.12 -0.04 1.64 2.04 2ys1A19 LEU 38 HG 0.27 -0.01 -0.43 -0.04 1.64 1.42 2ys1A19 LEU 38 HD13 0.18 -0.02 -0.30 -0.04 0.93 0.76 2ys1A19 LEU 38 HD23 0.43 -0.00 -0.10 -0.04 0.89 1.18 2ys1A19 SER 39 H -0.03 0.37 0.26 -0.55 8.46 8.51 2ys1A19 SER 39 HA -0.83 0.28 1.11 -0.75 4.49 4.30 2ys1A19 SER 39 HB2 -0.31 -0.06 -0.05 -0.04 3.95 3.49 2ys1A19 SER 39 HB3 -0.19 -0.00 -0.01 -0.04 3.93 3.69 2ys1A19 TRP 40 H -1.48 0.38 0.26 -0.55 7.97 6.57 2ys1A19 TRP 40 HA -0.29 0.40 0.95 -0.75 4.62 4.92 2ys1A19 TRP 40 HB2 -0.41 0.03 -0.10 -0.04 3.23 2.71 2ys1A19 TRP 40 HB3 -1.75 -0.01 -0.14 -0.04 3.23 1.28 2ys1A19 TRP 40 HD1 -0.54 0.01 0.03 -0.04 7.22 6.68 2ys1A19 TRP 40 HE1 -0.06 -0.01 0.03 -0.04 10.20 10.11 2ys1A19 TRP 40 HE3 -0.77 -0.08 -0.28 -0.04 7.59 6.42 2ys1A19 TRP 40 HZ2 0.20 -0.03 -0.06 -0.04 7.44 7.52 2ys1A19 TRP 40 HZ3 -0.05 0.09 -0.02 -0.04 7.13 7.11 2ys1A19 TRP 40 HH2 0.12 0.04 -0.10 -0.04 7.19 7.21 2ys1A19 TYR 41 H 0.48 0.58 0.24 -0.55 8.29 9.03 2ys1A19 TYR 41 HA 0.09 0.19 0.97 -0.75 4.56 5.05 2ys1A19 TYR 41 HB2 0.20 0.15 0.10 -0.04 3.06 3.47 2ys1A19 TYR 41 HB3 0.08 -0.17 0.08 -0.04 2.98 2.93 2ys1A19 TYR 41 HD2 0.07 0.10 -0.17 -0.04 7.15 7.12 2ys1A19 TYR 41 HE2 -0.05 0.07 -0.09 -0.04 6.85 6.74 2ys1A19 LYS 42 H 0.30 0.16 0.19 -0.55 8.42 8.51 2ys1A19 LYS 42 HA 0.34 0.22 0.60 -0.75 4.32 4.72 2ys1A19 LYS 42 HB2 0.18 -0.15 0.22 -0.04 1.87 2.08 2ys1A19 LYS 42 HB3 0.19 0.02 0.03 -0.04 1.79 1.98 2ys1A19 LYS 42 HG2 0.26 0.07 0.07 -0.04 1.46 1.82 2ys1A19 LYS 42 HG3 0.16 -0.00 0.07 -0.04 1.46 1.65 2ys1A19 LYS 42 HD2 0.20 0.04 0.12 -0.04 1.69 2.01 2ys1A19 LYS 42 HD3 0.26 0.05 0.04 -0.04 1.68 1.99 2ys1A19 LYS 42 HE2 0.12 -0.01 0.02 -0.04 2.99 3.09 2ys1A19 LYS 42 HE3 0.13 -0.05 0.02 -0.04 2.99 3.06 2ys1A19 ASP 43 H 0.10 -0.02 0.10 -0.55 8.40 8.04 2ys1A19 ASP 43 HA -0.16 0.31 0.70 -0.75 4.63 4.73 2ys1A19 ASP 43 HB2 0.04 -0.15 0.05 -0.04 2.71 2.61 2ys1A19 ASP 43 HB3 0.28 0.01 0.17 -0.04 2.70 3.12 2ys1A19 GLU 44 H -0.20 0.24 0.12 -0.55 8.60 8.21 2ys1A19 GLU 44 HA -2.82 0.14 0.38 -0.75 4.29 1.24 2ys1A19 GLU 44 HB2 -0.47 0.03 -0.00 -0.04 2.09 1.61 2ys1A19 GLU 44 HB3 -1.12 0.07 0.08 -0.04 1.99 0.99 2ys1A19 GLU 44 HG2 -2.11 0.01 -0.02 -0.04 2.34 0.17 2ys1A19 GLU 44 HG3 -0.01 -0.05 0.09 -0.04 2.34 2.33 2ys1A19 GLU 45 H -0.24 -0.08 -0.50 -0.55 8.60 7.22 2ys1A19 GLU 45 HA -0.16 0.20 0.44 -0.75 4.29 4.01 2ys1A19 GLU 45 HB2 -0.06 -0.13 0.03 -0.04 2.09 1.89 2ys1A19 GLU 45 HB3 -0.06 0.06 -0.06 -0.04 1.99 1.89 2ys1A19 GLU 45 HG2 -0.08 0.08 -0.02 -0.04 2.34 2.28 2ys1A19 GLU 45 HG3 -0.06 -0.05 -0.02 -0.04 2.34 2.18 2ys1A19 GLU 46 H -0.19 0.14 -0.29 -0.55 8.60 7.72 2ys1A19 GLU 46 HA -0.14 -0.08 0.21 -0.75 4.29 3.53 2ys1A19 GLU 46 HB2 -0.29 0.26 -0.06 -0.04 2.09 1.95 2ys1A19 GLU 46 HB3 -0.87 -0.03 0.10 -0.04 1.99 1.14 2ys1A19 GLU 46 HG2 -0.71 -0.03 -0.07 -0.04 2.34 1.49 2ys1A19 GLU 46 HG3 -0.31 0.10 -0.45 -0.04 2.34 1.64 2ys1A19 LYS 47 H 0.01 -0.09 -0.25 -0.55 8.42 7.53 2ys1A19 LYS 47 HA 0.01 0.22 0.46 -0.75 4.32 4.25 2ys1A19 LYS 47 HB2 0.02 0.07 -0.01 -0.04 1.87 1.91 2ys1A19 LYS 47 HB3 0.00 0.03 -0.02 -0.04 1.79 1.76 2ys1A19 LYS 47 HG2 0.05 -0.22 0.08 -0.04 1.46 1.32 2ys1A19 LYS 47 HG3 0.06 0.09 -0.05 -0.04 1.46 1.51 2ys1A19 LYS 47 HD2 0.04 0.07 -0.03 -0.04 1.69 1.73 2ys1A19 LYS 47 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 2ys1A19 LYS 47 HE2 0.07 -0.01 0.00 -0.04 2.99 3.01 2ys1A19 LYS 47 HE3 0.05 0.07 -0.01 -0.04 2.99 3.05 2ys1A19 GLU 48 H 0.12 -0.09 -0.09 -0.55 8.60 7.99 2ys1A19 GLU 48 HA 0.07 0.28 0.92 -0.75 4.29 4.81 2ys1A19 GLU 48 HB2 0.10 -0.13 0.14 -0.04 2.09 2.16 2ys1A19 GLU 48 HB3 0.08 0.10 0.05 -0.04 1.99 2.18 2ys1A19 GLU 48 HG2 0.06 0.02 -0.02 -0.04 2.34 2.36 2ys1A19 GLU 48 HG3 0.05 0.12 -0.02 -0.04 2.34 2.45 2ys1A19 LYS 49 H 0.11 0.26 -0.09 -0.55 8.42 8.14 2ys1A19 LYS 49 HA -0.15 -0.06 0.40 -0.75 4.32 3.75 2ys1A19 LYS 49 HB2 0.20 0.06 -0.02 -0.04 1.87 2.08 2ys1A19 LYS 49 HB3 -0.08 0.05 -0.04 -0.04 1.79 1.68 2ys1A19 LYS 49 HG2 -0.50 0.00 -0.36 -0.04 1.46 0.56 2ys1A19 LYS 49 HG3 -1.41 -0.05 -0.13 -0.04 1.46 -0.17 2ys1A19 LYS 49 HD2 -0.26 -0.03 -0.15 -0.04 1.69 1.21 2ys1A19 LYS 49 HD3 0.15 0.05 -0.09 -0.04 1.68 1.75 2ys1A19 LYS 49 HE2 -0.09 0.04 -0.09 -0.04 2.99 2.80 2ys1A19 LYS 49 HE3 -0.27 -0.01 -0.20 -0.04 2.99 2.47 2ys1A19 LYS 50 H -0.45 0.18 0.21 -0.55 8.42 7.80 2ys1A19 LYS 50 HA -0.05 0.15 0.75 -0.75 4.32 4.41 2ys1A19 LYS 50 HB2 -0.24 -0.03 0.30 -0.04 1.87 1.86 2ys1A19 LYS 50 HB3 0.03 -0.02 0.09 -0.04 1.79 1.85 2ys1A19 LYS 50 HG2 -0.06 0.07 0.34 -0.04 1.46 1.77 2ys1A19 LYS 50 HG3 0.01 -0.00 -0.00 -0.04 1.46 1.43 2ys1A19 LYS 50 HD2 0.04 0.04 -0.28 -0.04 1.69 1.46 2ys1A19 LYS 50 HD3 0.16 -0.02 0.00 -0.04 1.68 1.78 2ys1A19 LYS 50 HE2 0.38 0.02 -0.04 -0.04 2.99 3.31 2ys1A19 LYS 50 HE3 0.13 -0.00 -0.01 -0.04 2.99 3.07 2ys1A19 TYR 51 H -0.76 0.23 0.23 -0.55 8.29 7.44 2ys1A19 TYR 51 HA -0.36 0.13 0.65 -0.75 4.56 4.23 2ys1A19 TYR 51 HB2 -0.11 0.07 -0.16 -0.04 3.06 2.82 2ys1A19 TYR 51 HB3 -0.17 -0.05 0.02 -0.04 2.98 2.74 2ys1A19 TYR 51 HD2 -0.21 -0.05 -0.19 -0.04 7.15 6.66 2ys1A19 TYR 51 HE2 -0.03 -0.03 0.04 -0.04 6.85 6.78 2ys1A19 MET 52 H -1.03 0.18 0.13 -0.55 8.47 7.21 2ys1A19 MET 52 HA -0.71 0.10 0.85 -0.75 4.52 4.00 2ys1A19 MET 52 HB2 -0.40 -0.03 -0.05 -0.04 2.15 1.63 2ys1A19 MET 52 HB3 -0.46 0.02 0.04 -0.04 2.03 1.58 2ys1A19 MET 52 HG2 -0.23 0.06 -0.39 -0.04 2.63 2.03 2ys1A19 MET 52 HG3 -0.22 -0.04 -0.16 -0.04 2.56 2.09 2ys1A19 MET 52 HE3 -0.13 0.01 -0.15 -0.04 2.10 1.79 2ys1A19 LEU 53 H -0.26 0.26 0.04 -0.55 8.37 7.86 2ys1A19 LEU 53 HA 0.05 0.18 0.86 -0.75 4.35 4.69 2ys1A19 LEU 53 HB2 0.35 -0.06 -0.15 -0.04 1.64 1.74 2ys1A19 LEU 53 HB3 0.29 0.04 0.12 -0.04 1.64 2.06 2ys1A19 LEU 53 HG 0.19 0.05 0.03 -0.04 1.64 1.87 2ys1A19 LEU 53 HD13 0.40 0.01 0.05 -0.04 0.93 1.34 2ys1A19 LEU 53 HD23 0.32 -0.03 -0.05 -0.04 0.89 1.09 2ys1A19 PRO 54 HA 0.02 0.15 0.51 -0.51 4.44 4.60 2ys1A19 PRO 54 HB2 0.03 -0.20 0.14 -0.04 2.28 2.20 2ys1A19 PRO 54 HB3 0.00 0.10 0.14 -0.04 2.02 2.22 2ys1A19 PRO 54 HG2 0.05 -0.02 0.01 -0.04 2.03 2.02 2ys1A19 PRO 54 HG3 0.03 0.09 0.07 -0.04 2.03 2.18 2ys1A19 PRO 54 HD2 0.10 0.16 0.22 -0.04 3.68 4.12 2ys1A19 PRO 54 HD3 0.00 0.16 0.13 -0.04 3.65 3.90 2ys1A19 LEU 55 H 0.04 0.26 0.14 -0.55 8.37 8.26 2ys1A19 LEU 55 HA 0.09 0.18 0.77 -0.75 4.35 4.63 2ys1A19 LEU 55 HB2 0.07 0.14 -0.03 -0.04 1.64 1.78 2ys1A19 LEU 55 HB3 0.14 0.00 0.02 -0.04 1.64 1.76 2ys1A19 LEU 55 HG 0.08 -0.12 -0.26 -0.04 1.64 1.30 2ys1A19 LEU 55 HD13 0.07 0.01 -0.23 -0.04 0.93 0.74 2ys1A19 LEU 55 HD23 0.22 0.05 -0.20 -0.04 0.89 0.92 2ys1A19 ASP 56 H 0.03 -0.07 -0.07 -0.55 8.40 7.74 2ys1A19 ASP 56 HA 0.01 0.38 0.98 -0.75 4.63 5.24 2ys1A19 ASP 56 HB2 0.01 -0.11 0.11 -0.04 2.71 2.69 2ys1A19 ASP 56 HB3 0.01 0.02 -0.01 -0.04 2.70 2.68 2ys1A19 ASN 57 H 0.02 -0.03 0.02 -0.55 8.53 7.99 2ys1A19 ASN 57 HA -0.00 0.22 0.74 -0.75 4.76 4.96 2ys1A19 ASN 57 HB2 0.03 0.04 0.12 -0.04 2.88 3.02 2ys1A19 ASN 57 HB3 0.02 -0.03 0.18 -0.04 2.79 2.92 2ys1A19 ASN 57 HD21 0.01 0.03 -0.04 -0.04 7.03 7.00 2ys1A19 ASN 57 HD22 0.01 0.02 -0.05 -0.04 7.74 7.68 2ys1A19 LEU 58 H -0.04 0.21 -0.74 -0.55 8.37 7.26 2ys1A19 LEU 58 HA -0.14 0.31 0.94 -0.75 4.35 4.70 2ys1A19 LEU 58 HB2 -0.03 -0.00 -0.17 -0.04 1.64 1.39 2ys1A19 LEU 58 HB3 -0.08 -0.04 0.01 -0.04 1.64 1.48 2ys1A19 LEU 58 HG 0.03 -0.26 -0.45 -0.04 1.64 0.92 2ys1A19 LEU 58 HD13 0.12 -0.02 -0.04 -0.04 0.93 0.95 2ys1A19 LEU 58 HD23 0.04 0.07 -0.16 -0.04 0.89 0.80 2ys1A19 LYS 59 H -0.40 0.29 0.23 -0.55 8.42 7.98 2ys1A19 LYS 59 HA -0.29 0.05 0.49 -0.75 4.32 3.81 2ys1A19 LYS 59 HB2 -0.49 0.12 -0.31 -0.04 1.87 1.16 2ys1A19 LYS 59 HB3 -1.84 -0.05 -0.14 -0.04 1.79 -0.28 2ys1A19 LYS 59 HG2 0.03 -0.02 -0.09 -0.04 1.46 1.34 2ys1A19 LYS 59 HG3 -0.16 -0.04 0.06 -0.04 1.46 1.28 2ys1A19 LYS 59 HD2 -0.10 0.09 0.07 -0.04 1.69 1.71 2ys1A19 LYS 59 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.63 2ys1A19 LYS 59 HE2 -0.10 -0.09 0.12 -0.04 2.99 2.87 2ys1A19 LYS 59 HE3 -0.12 0.13 0.16 -0.04 2.99 3.11 2ys1A19 ILE 60 H -0.22 0.18 0.14 -0.55 8.25 7.80 2ys1A19 ILE 60 HA -0.07 0.34 1.02 -0.75 4.18 4.71 2ys1A19 ILE 60 HB -0.25 -0.01 0.06 -0.04 1.89 1.66 2ys1A19 ILE 60 HG12 -0.46 0.06 -0.18 -0.04 1.49 0.88 2ys1A19 ILE 60 HG13 -0.50 -0.08 -0.21 -0.04 1.21 0.38 2ys1A19 ILE 60 HG23 -0.20 -0.00 -0.16 -0.04 0.93 0.52 2ys1A19 ILE 60 HD13 -1.27 0.00 -0.09 -0.04 0.88 -0.52 2ys1A19 ARG 61 H 0.13 0.47 0.23 -0.55 8.46 8.74 2ys1A19 ARG 61 HA 0.09 0.16 0.90 -0.75 4.34 4.74 2ys1A19 ARG 61 HB2 0.07 0.03 -0.10 -0.04 1.90 1.86 2ys1A19 ARG 61 HB3 0.31 0.06 -0.17 -0.04 1.80 1.96 2ys1A19 ARG 61 HG2 0.32 0.12 0.02 -0.04 1.67 2.09 2ys1A19 ARG 61 HG3 0.09 -0.09 -0.05 -0.04 1.67 1.58 2ys1A19 ARG 61 HD2 -0.13 0.02 -0.12 -0.04 3.22 2.95 2ys1A19 ARG 61 HD3 -0.28 0.03 -0.15 -0.04 3.22 2.78 2ys1A19 ASP 62 H 0.04 0.19 0.07 -0.55 8.40 8.15 2ys1A19 ASP 62 HA 0.06 0.04 0.54 -0.75 4.63 4.52 2ys1A19 ASP 62 HB2 0.03 0.00 0.14 -0.04 2.71 2.84 2ys1A19 ASP 62 HB3 0.04 0.04 -0.02 -0.04 2.70 2.72 2ys1A19 VAL 63 H 0.04 0.19 0.30 -0.55 8.24 8.23 2ys1A19 VAL 63 HA -0.01 0.02 0.38 -0.75 4.13 3.77 2ys1A19 VAL 63 HB -0.01 0.04 0.19 -0.04 2.12 2.30 2ys1A19 VAL 63 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.72 2ys1A19 VAL 63 HG23 -0.00 0.02 0.09 -0.04 0.95 1.02 2ys1A19 GLU 64 H -0.02 0.17 0.21 -0.55 8.60 8.42 2ys1A19 GLU 64 HA -0.02 0.08 0.86 -0.75 4.29 4.46 2ys1A19 GLU 64 HB2 -0.02 -0.04 -0.01 -0.04 2.09 1.99 2ys1A19 GLU 64 HB3 -0.01 0.09 0.03 -0.04 1.99 2.06 2ys1A19 GLU 64 HG2 -0.02 -0.03 0.18 -0.04 2.34 2.43 2ys1A19 GLU 64 HG3 -0.03 0.01 -0.05 -0.04 2.34 2.24 2ys1A19 LYS 65 H -0.06 0.08 0.13 -0.55 8.42 8.01 2ys1A19 LYS 65 HA -0.11 0.23 0.85 -0.75 4.32 4.54 2ys1A19 LYS 65 HB2 -0.11 0.01 -0.02 -0.04 1.87 1.71 2ys1A19 LYS 65 HB3 -0.19 -0.00 0.02 -0.04 1.79 1.58 2ys1A19 LYS 65 HG2 -0.32 -0.00 -0.05 -0.04 1.46 1.04 2ys1A19 LYS 65 HG3 -0.16 0.03 0.07 -0.04 1.46 1.36 2ys1A19 LYS 65 HD2 -0.11 -0.00 -0.02 -0.04 1.69 1.52 2ys1A19 LYS 65 HD3 -0.14 -0.02 -0.01 -0.04 1.68 1.47 2ys1A19 LYS 65 HE2 -0.15 -0.01 -0.01 -0.04 2.99 2.79 2ys1A19 LYS 65 HE3 -0.10 -0.01 -0.00 -0.04 2.99 2.83 2ys1A19 GLY 66 H -0.09 -0.01 0.01 -0.55 8.43 7.79 2ys1A19 GLY 66 HA2 -0.00 0.03 0.32 -0.51 4.01 3.85 2ys1A19 GLY 66 HA3 -0.10 0.24 0.84 -0.51 4.01 4.49 2ys1A19 PHE 67 H -0.64 0.28 -0.07 -0.55 8.34 7.36 2ys1A19 PHE 67 HA -0.00 0.16 0.76 -0.75 4.62 4.78 2ys1A19 PHE 67 HB2 -0.00 -0.04 0.08 -0.04 3.15 3.14 2ys1A19 PHE 67 HB3 -0.00 0.10 -0.08 -0.04 3.06 3.03 2ys1A19 PHE 67 HD2 -0.01 0.01 -0.23 -0.04 7.28 7.01 2ys1A19 PHE 67 HE2 -0.01 0.02 -0.05 -0.04 7.38 7.31 2ys1A19 PHE 67 HZ -0.01 0.02 -0.03 -0.04 7.32 7.26 2ys1A19 MET 68 H 0.19 0.16 0.12 -0.55 8.47 8.39 2ys1A19 MET 68 HA 0.07 0.04 0.32 -0.75 4.52 4.20 2ys1A19 MET 68 HB2 0.24 0.02 -0.35 -0.04 2.15 2.02 2ys1A19 MET 68 HB3 0.06 0.03 0.18 -0.04 2.03 2.26 2ys1A19 MET 68 HG2 0.08 0.02 0.06 -0.04 2.63 2.75 2ys1A19 MET 68 HG3 0.19 -0.03 -0.01 -0.04 2.56 2.66 2ys1A19 MET 68 HE3 0.03 0.01 0.00 -0.04 2.10 2.10 2ys1A19 SER 69 H 0.01 -0.03 -0.26 -0.55 8.46 7.63 2ys1A19 SER 69 HA -0.06 -0.05 0.27 -0.75 4.49 3.90 2ys1A19 SER 69 HB2 -0.02 0.11 -0.00 -0.04 3.95 3.99 2ys1A19 SER 69 HB3 -0.00 -0.06 0.04 -0.04 3.93 3.87 2ys1A19 ASN 70 H -0.08 0.01 0.18 -0.55 8.53 8.09 2ys1A19 ASN 70 HA -0.08 0.13 0.56 -0.75 4.76 4.61 2ys1A19 ASN 70 HB2 -0.08 0.01 0.12 -0.04 2.88 2.89 2ys1A19 ASN 70 HB3 -0.07 -0.14 0.19 -0.04 2.79 2.73 2ys1A19 ASN 70 HD21 -0.06 -0.03 0.04 -0.04 7.03 6.95 2ys1A19 ASN 70 HD22 -0.05 0.01 0.03 -0.04 7.74 7.69 2ys1A19 LYS 71 H -0.10 0.07 0.13 -0.55 8.42 7.97 2ys1A19 LYS 71 HA -0.26 0.01 0.31 -0.75 4.32 3.62 2ys1A19 LYS 71 HB2 -0.06 0.03 0.07 -0.04 1.87 1.87 2ys1A19 LYS 71 HB3 -0.07 0.03 0.14 -0.04 1.79 1.84 2ys1A19 LYS 71 HG2 -0.07 -0.01 -0.40 -0.04 1.46 0.94 2ys1A19 LYS 71 HG3 -0.06 -0.01 -0.11 -0.04 1.46 1.25 2ys1A19 LYS 71 HD2 -0.06 0.05 0.00 -0.04 1.69 1.64 2ys1A19 LYS 71 HD3 -0.07 -0.08 0.08 -0.04 1.68 1.57 2ys1A19 LYS 71 HE2 -0.08 -0.02 -0.11 -0.04 2.99 2.74 2ys1A19 LYS 71 HE3 -0.06 0.05 -0.03 -0.04 2.99 2.90 2ys1A19 HIS 72 H -0.28 0.06 0.07 -0.55 8.41 7.72 2ys1A19 HIS 72 HA 0.02 0.17 0.53 -0.75 4.63 4.60 2ys1A19 HIS 72 HB2 0.06 -0.10 0.08 -0.04 3.26 3.26 2ys1A19 HIS 72 HB3 0.07 0.04 0.01 -0.04 3.20 3.28 2ys1A19 HIS 72 HD2 0.04 -0.02 -0.16 -0.04 6.97 6.79 2ys1A19 HIS 72 HE1 0.03 0.06 -0.01 -0.04 7.75 7.79 2ys1A19 VAL 73 H 0.03 0.35 0.22 -0.55 8.24 8.29 2ys1A19 VAL 73 HA -0.13 0.36 0.95 -0.75 4.13 4.56 2ys1A19 VAL 73 HB -0.12 -0.07 -0.30 -0.04 2.12 1.58 2ys1A19 VAL 73 HG13 -0.07 0.06 -0.08 -0.04 0.97 0.84 2ys1A19 VAL 73 HG23 -0.20 -0.02 -0.34 -0.04 0.95 0.35 2ys1A19 PHE 74 H -0.54 0.40 0.20 -0.55 8.34 7.84 2ys1A19 PHE 74 HA -0.03 0.16 1.03 -0.75 4.62 5.02 2ys1A19 PHE 74 HB2 -0.06 0.06 -0.05 -0.04 3.15 3.06 2ys1A19 PHE 74 HB3 -0.02 -0.04 -0.08 -0.04 3.06 2.88 2ys1A19 PHE 74 HD2 -0.08 0.01 -0.21 -0.04 7.28 6.95 2ys1A19 PHE 74 HE2 -0.12 -0.01 -0.09 -0.04 7.38 7.12 2ys1A19 PHE 74 HZ -0.20 0.00 -0.10 -0.04 7.32 6.99 2ys1A19 ALA 75 H 0.08 0.25 0.24 -0.55 8.40 8.42 2ys1A19 ALA 75 HA -0.07 0.25 0.69 -0.75 4.34 4.46 2ys1A19 ALA 75 HB3 0.02 -0.00 -0.07 -0.04 1.41 1.31 2ys1A19 ILE 76 H -0.00 0.37 0.21 -0.55 8.25 8.27 2ys1A19 ILE 76 HA -0.01 0.39 1.12 -0.75 4.18 4.92 2ys1A19 ILE 76 HB 0.01 -0.05 0.20 -0.04 1.89 2.01 2ys1A19 ILE 76 HG12 -0.05 0.01 -0.17 -0.04 1.49 1.24 2ys1A19 ILE 76 HG13 0.15 -0.00 -0.27 -0.04 1.21 1.05 2ys1A19 ILE 76 HG23 -0.04 0.01 -0.08 -0.04 0.93 0.78 2ys1A19 ILE 76 HD13 0.17 -0.00 -0.08 -0.04 0.88 0.92 2ys1A19 PHE 77 H -0.22 0.52 0.28 -0.55 8.34 8.37 2ys1A19 PHE 77 HA 0.01 0.23 1.01 -0.75 4.62 5.11 2ys1A19 PHE 77 HB2 -0.00 0.08 0.01 -0.04 3.15 3.20 2ys1A19 PHE 77 HB3 -0.01 -0.08 -0.13 -0.04 3.06 2.80 2ys1A19 PHE 77 HD2 -0.01 0.08 -0.37 -0.04 7.28 6.95 2ys1A19 PHE 77 HE2 -0.01 -0.00 -0.30 -0.04 7.38 7.03 2ys1A19 PHE 77 HZ -0.01 0.00 -0.17 -0.04 7.32 7.11 2ys1A19 ASN 78 H 0.19 0.22 0.15 -0.55 8.53 8.54 2ys1A19 ASN 78 HA -0.04 0.25 0.93 -0.75 4.76 5.15 2ys1A19 ASN 78 HB2 0.08 0.16 0.13 -0.04 2.88 3.22 2ys1A19 ASN 78 HB3 0.06 -0.15 0.06 -0.04 2.79 2.72 2ys1A19 ASN 78 HD21 0.04 -0.12 0.07 -0.04 7.03 6.98 2ys1A19 ASN 78 HD22 0.06 -0.10 0.03 -0.04 7.74 7.69 2ys1A19 THR 79 H -0.07 0.22 -0.15 -0.55 8.28 7.73 2ys1A19 THR 79 HA 0.24 0.02 0.24 -0.75 4.39 4.13 2ys1A19 THR 79 HB 0.06 -0.03 0.01 -0.04 4.32 4.32 2ys1A19 THR 79 HG23 -0.07 0.03 -0.10 -0.04 1.22 1.04 2ys1A19 GLU 80 H 0.05 -0.00 -0.53 -0.55 8.60 7.57 2ys1A19 GLU 80 HA 0.04 0.08 0.50 -0.75 4.29 4.16 2ys1A19 GLU 80 HB2 0.04 0.05 -0.04 -0.04 2.09 2.10 2ys1A19 GLU 80 HB3 0.03 -0.05 0.02 -0.04 1.99 1.95 2ys1A19 GLU 80 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.27 2ys1A19 GLU 80 HG3 0.02 0.00 -0.00 -0.04 2.34 2.32 2ys1A19 GLN 81 H 0.03 0.08 0.08 -0.55 8.47 8.12 2ys1A19 GLN 81 HA 0.03 0.16 0.56 -0.75 4.36 4.36 2ys1A19 GLN 81 HB2 0.02 -0.01 0.17 -0.04 2.15 2.29 2ys1A19 GLN 81 HB3 0.02 0.02 0.12 -0.04 2.02 2.13 2ys1A19 GLN 81 HG2 0.02 -0.00 0.14 -0.04 2.40 2.51 2ys1A19 GLN 81 HG3 0.01 -0.01 0.11 -0.04 2.39 2.46 2ys1A19 GLN 81 HE21 0.01 -0.00 0.05 -0.04 6.97 6.99 2ys1A19 GLN 81 HE22 0.02 0.01 0.04 -0.04 7.69 7.71 2ys1A19 ARG 82 H 0.05 0.75 0.08 -0.55 8.46 8.79 2ys1A19 ARG 82 HA 0.02 0.01 0.47 -0.75 4.34 4.08 2ys1A19 ARG 82 HB2 0.02 -0.06 0.11 -0.04 1.90 1.93 2ys1A19 ARG 82 HB3 0.02 0.08 -0.21 -0.04 1.80 1.66 2ys1A19 ARG 82 HG2 0.04 -0.17 -0.32 -0.04 1.67 1.17 2ys1A19 ARG 82 HG3 0.04 0.22 -0.25 -0.04 1.67 1.65 2ys1A19 ARG 82 HD2 0.04 -0.00 -0.05 -0.04 3.22 3.17 2ys1A19 ARG 82 HD3 0.03 0.02 -0.05 -0.04 3.22 3.18 2ys1A19 ASN 83 H 0.02 0.06 0.11 -0.55 8.53 8.17 2ys1A19 ASN 83 HA 0.04 0.10 0.53 -0.75 4.76 4.68 2ys1A19 ASN 83 HB2 0.02 -0.04 0.00 -0.04 2.88 2.83 2ys1A19 ASN 83 HB3 0.02 -0.05 0.04 -0.04 2.79 2.76 2ys1A19 ASN 83 HD21 -0.02 0.40 -0.12 -0.04 7.03 7.26 2ys1A19 ASN 83 HD22 -0.03 -0.07 -0.08 -0.04 7.74 7.52 2ys1A19 VAL 84 H 0.05 0.11 0.15 -0.55 8.24 8.01 2ys1A19 VAL 84 HA 0.08 0.19 0.91 -0.75 4.13 4.55 2ys1A19 VAL 84 HB 0.07 0.06 0.17 -0.04 2.12 2.39 2ys1A19 VAL 84 HG13 0.10 -0.01 -0.08 -0.04 0.97 0.94 2ys1A19 VAL 84 HG23 0.09 0.05 0.10 -0.04 0.95 1.15 2ys1A19 TYR 85 H 0.12 0.30 0.11 -0.55 8.29 8.27 2ys1A19 TYR 85 HA -0.11 0.26 0.79 -0.75 4.56 4.74 2ys1A19 TYR 85 HB2 -0.08 0.05 0.01 -0.04 3.06 3.00 2ys1A19 TYR 85 HB3 -0.07 -0.13 -0.01 -0.04 2.98 2.74 2ys1A19 TYR 85 HD2 -0.05 -0.01 0.00 -0.04 7.15 7.06 2ys1A19 TYR 85 HE2 0.13 0.05 0.05 -0.04 6.85 7.04 2ys1A19 LYS 86 H -1.24 0.16 0.10 -0.55 8.42 6.89 2ys1A19 LYS 86 HA -0.25 0.11 0.34 -0.75 4.32 3.76 2ys1A19 LYS 86 HB2 -0.18 -0.10 0.16 -0.04 1.87 1.71 2ys1A19 LYS 86 HB3 -0.14 0.04 0.03 -0.04 1.79 1.68 2ys1A19 LYS 86 HG2 -0.34 0.05 0.07 -0.04 1.46 1.20 2ys1A19 LYS 86 HG3 -0.96 -0.01 0.12 -0.04 1.46 0.57 2ys1A19 LYS 86 HD2 -0.14 0.01 0.05 -0.04 1.69 1.57 2ys1A19 LYS 86 HD3 -0.11 -0.01 0.03 -0.04 1.68 1.55 2ys1A19 LYS 86 HE2 -0.24 0.03 0.03 -0.04 2.99 2.76 2ys1A19 LYS 86 HE3 -0.05 0.00 0.02 -0.04 2.99 2.92 2ys1A19 ASP 87 H 0.07 0.08 -0.16 -0.55 8.40 7.85 2ys1A19 ASP 87 HA 0.00 0.27 0.75 -0.75 4.63 4.90 2ys1A19 ASP 87 HB2 -0.00 0.06 -0.09 -0.04 2.71 2.64 2ys1A19 ASP 87 HB3 0.03 -0.06 0.08 -0.04 2.70 2.70 2ys1A19 LEU 88 H 0.08 0.28 -0.46 -0.55 8.37 7.73 2ys1A19 LEU 88 HA 0.02 0.17 0.80 -0.75 4.35 4.59 2ys1A19 LEU 88 HB2 0.07 -0.07 -0.04 -0.04 1.64 1.57 2ys1A19 LEU 88 HB3 -0.02 0.14 -0.11 -0.04 1.64 1.61 2ys1A19 LEU 88 HG 0.15 -0.24 -0.52 -0.04 1.64 1.00 2ys1A19 LEU 88 HD13 -0.14 0.03 -0.34 -0.04 0.93 0.44 2ys1A19 LEU 88 HD23 0.01 0.06 -0.18 -0.04 0.89 0.74 2ys1A19 ARG 89 H 0.01 0.21 0.02 -0.55 8.46 8.15 2ys1A19 ARG 89 HA 0.03 0.01 0.37 -0.75 4.34 4.00 2ys1A19 ARG 89 HB2 0.00 0.01 0.13 -0.04 1.90 1.99 2ys1A19 ARG 89 HB3 0.00 0.01 0.03 -0.04 1.80 1.80 2ys1A19 ARG 89 HG2 -0.01 0.02 -0.03 -0.04 1.67 1.61 2ys1A19 ARG 89 HG3 0.02 0.04 0.04 -0.04 1.67 1.72 2ys1A19 ARG 89 HD2 0.01 0.05 -0.02 -0.04 3.22 3.21 2ys1A19 ARG 89 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 2ys1A19 GLN 90 H 0.00 0.10 -0.26 -0.55 8.47 7.76 2ys1A19 GLN 90 HA 0.04 0.30 0.84 -0.75 4.36 4.79 2ys1A19 GLN 90 HB2 0.04 -0.06 -0.22 -0.04 2.15 1.87 2ys1A19 GLN 90 HB3 0.09 0.08 -0.24 -0.04 2.02 1.91 2ys1A19 GLN 90 HG2 0.01 0.04 -0.17 -0.04 2.40 2.24 2ys1A19 GLN 90 HG3 -0.00 -0.12 -0.07 -0.04 2.39 2.16 2ys1A19 GLN 90 HE21 -0.03 0.03 -0.08 -0.04 6.97 6.84 2ys1A19 GLN 90 HE22 -0.04 -0.01 -0.11 -0.04 7.69 7.49 2ys1A19 ILE 91 H -0.04 0.38 0.21 -0.55 8.25 8.26 2ys1A19 ILE 91 HA -0.17 0.18 0.82 -0.75 4.18 4.25 2ys1A19 ILE 91 HB -0.18 0.00 0.15 -0.04 1.89 1.82 2ys1A19 ILE 91 HG12 -0.38 0.05 -0.01 -0.04 1.49 1.10 2ys1A19 ILE 91 HG13 -0.09 -0.04 -0.07 -0.04 1.21 0.97 2ys1A19 ILE 91 HG23 -0.38 0.01 -0.10 -0.04 0.93 0.42 2ys1A19 ILE 91 HD13 -0.36 0.01 -0.05 -0.04 0.88 0.44 2ys1A19 GLU 92 H -0.17 0.23 0.18 -0.55 8.60 8.29 2ys1A19 GLU 92 HA -0.21 0.17 0.60 -0.75 4.29 4.10 2ys1A19 GLU 92 HB2 -0.14 -0.06 0.05 -0.04 2.09 1.89 2ys1A19 GLU 92 HB3 -0.16 0.01 -0.14 -0.04 1.99 1.65 2ys1A19 GLU 92 HG2 -0.09 0.01 -0.18 -0.04 2.34 2.03 2ys1A19 GLU 92 HG3 -0.09 0.04 -0.18 -0.04 2.34 2.07 2ys1A19 LEU 93 H -0.49 0.36 0.07 -0.55 8.37 7.76 2ys1A19 LEU 93 HA -0.41 0.07 0.90 -0.75 4.35 4.16 2ys1A19 LEU 93 HB2 -1.23 0.03 0.14 -0.04 1.64 0.53 2ys1A19 LEU 93 HB3 -0.74 0.01 -0.05 -0.04 1.64 0.82 2ys1A19 LEU 93 HG -0.44 0.01 -0.51 -0.04 1.64 0.66 2ys1A19 LEU 93 HD13 -0.31 0.01 -0.09 -0.04 0.93 0.49 2ys1A19 LEU 93 HD23 -0.73 -0.01 -0.18 -0.04 0.89 -0.08 2ys1A19 ALA 94 H -0.25 0.35 0.16 -0.55 8.40 8.12 2ys1A19 ALA 94 HA -0.14 0.24 0.72 -0.75 4.34 4.40 2ys1A19 ALA 94 HB3 -0.09 0.05 0.06 -0.04 1.41 1.39 2ys1A19 CYS 95 H 0.01 0.24 0.19 -0.55 8.50 8.38 2ys1A19 CYS 95 HA 0.03 0.19 0.82 -0.75 4.58 4.87 2ys1A19 CYS 95 HB2 0.16 -0.11 0.19 -0.04 2.97 3.16 2ys1A19 CYS 95 HB3 0.10 0.13 -0.14 -0.04 2.97 3.02 2ys1A19 ASP 96 H 0.11 0.12 0.21 -0.55 8.40 8.30 2ys1A19 ASP 96 HA 0.07 0.20 0.71 -0.75 4.63 4.85 2ys1A19 ASP 96 HB2 0.08 -0.04 0.12 -0.04 2.71 2.82 2ys1A19 ASP 96 HB3 0.06 0.05 0.11 -0.04 2.70 2.88 2ys1A19 SER 97 H 0.11 0.08 0.14 -0.55 8.46 8.25 2ys1A19 SER 97 HA 0.18 0.20 0.51 -0.75 4.49 4.62 2ys1A19 SER 97 HB2 0.07 0.16 -0.29 -0.04 3.95 3.84 2ys1A19 SER 97 HB3 0.04 -0.12 -0.02 -0.04 3.93 3.78 2ys1A19 GLN 98 H -0.20 0.27 0.14 -0.55 8.47 8.14 2ys1A19 GLN 98 HA -0.53 0.05 0.36 -0.75 4.36 3.49 2ys1A19 GLN 98 HB2 -0.48 0.07 0.14 -0.04 2.15 1.85 2ys1A19 GLN 98 HB3 -0.14 0.01 0.09 -0.04 2.02 1.94 2ys1A19 GLN 98 HG2 -0.08 0.08 -0.03 -0.04 2.40 2.33 2ys1A19 GLN 98 HG3 -0.11 -0.07 -0.08 -0.04 2.39 2.09 2ys1A19 GLN 98 HE21 -0.21 -0.16 0.10 -0.04 6.97 6.66 2ys1A19 GLN 98 HE22 -0.01 0.08 -0.00 -0.04 7.69 7.71 2ys1A19 GLU 99 H -0.04 0.06 -0.34 -0.55 8.60 7.73 2ys1A19 GLU 99 HA -0.01 0.09 0.28 -0.75 4.29 3.90 2ys1A19 GLU 99 HB2 0.02 -0.09 0.04 -0.04 2.09 2.01 2ys1A19 GLU 99 HB3 0.01 0.09 -0.06 -0.04 1.99 1.99 2ys1A19 GLU 99 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 2ys1A19 GLU 99 HG3 0.01 0.04 0.01 -0.04 2.34 2.35 2ys1A19 ASP 100 H 0.06 0.10 -0.14 -0.55 8.40 7.88 2ys1A19 ASP 100 HA 0.08 0.08 0.37 -0.75 4.63 4.42 2ys1A19 ASP 100 HB2 0.18 -0.01 0.25 -0.04 2.71 3.08 2ys1A19 ASP 100 HB3 0.40 0.08 0.04 -0.04 2.70 3.18 2ys1A19 VAL 101 H 0.18 0.18 -0.07 -0.55 8.24 7.98 2ys1A19 VAL 101 HA 0.44 0.03 0.36 -0.75 4.13 4.21 2ys1A19 VAL 101 HB 0.08 -0.01 0.15 -0.04 2.12 2.29 2ys1A19 VAL 101 HG13 0.19 -0.01 -0.18 -0.04 0.97 0.93 2ys1A19 VAL 101 HG23 0.27 -0.02 -0.05 -0.04 0.95 1.11 2ys1A19 ASP 102 H 0.04 0.55 0.07 -0.55 8.40 8.50 2ys1A19 ASP 102 HA 0.03 -0.03 0.31 -0.75 4.63 4.19 2ys1A19 ASP 102 HB2 -0.02 -0.04 0.02 -0.04 2.71 2.63 2ys1A19 ASP 102 HB3 -0.00 0.08 -0.01 -0.04 2.70 2.73 2ys1A19 SER 103 H 0.04 0.49 -0.57 -0.55 8.46 7.86 2ys1A19 SER 103 HA -0.04 0.01 0.57 -0.75 4.49 4.28 2ys1A19 SER 103 HB2 -0.07 0.10 0.13 -0.04 3.95 4.07 2ys1A19 SER 103 HB3 -0.21 0.04 0.12 -0.04 3.93 3.84 2ys1A19 TRP 104 H 0.17 0.69 0.26 -0.55 7.97 8.54 2ys1A19 TRP 104 HA -0.04 -0.01 0.38 -0.75 4.62 4.19 2ys1A19 TRP 104 HB2 0.10 0.02 0.22 -0.04 3.23 3.53 2ys1A19 TRP 104 HB3 0.14 -0.04 -0.07 -0.04 3.23 3.22 2ys1A19 TRP 104 HD1 0.09 -0.13 -0.43 -0.04 7.22 6.71 2ys1A19 TRP 104 HE1 0.03 -0.06 -0.12 -0.04 10.20 10.01 2ys1A19 TRP 104 HE3 -0.30 -0.00 -0.05 -0.04 7.59 7.19 2ys1A19 TRP 104 HZ2 -0.08 -0.02 -0.38 -0.04 7.44 6.91 2ys1A19 TRP 104 HZ3 -0.22 0.01 -0.12 -0.04 7.13 6.76 2ys1A19 TRP 104 HH2 -0.15 0.04 -0.28 -0.04 7.19 6.76 2ys1A19 LYS 105 H 0.19 0.65 -0.14 -0.55 8.42 8.57 2ys1A19 LYS 105 HA 0.17 -0.00 0.31 -0.75 4.32 4.04 2ys1A19 LYS 105 HB2 0.04 0.13 0.01 -0.04 1.87 2.00 2ys1A19 LYS 105 HB3 0.00 0.01 -0.08 -0.04 1.79 1.69 2ys1A19 LYS 105 HG2 -0.22 -0.01 -0.06 -0.04 1.46 1.12 2ys1A19 LYS 105 HG3 -0.09 -0.02 -0.11 -0.04 1.46 1.20 2ys1A19 LYS 105 HD2 0.01 -0.05 -0.14 -0.04 1.69 1.47 2ys1A19 LYS 105 HD3 -0.02 0.04 -0.08 -0.04 1.68 1.58 2ys1A19 LYS 105 HE2 -0.09 -0.03 -0.13 -0.04 2.99 2.70 2ys1A19 LYS 105 HE3 0.02 -0.02 -0.11 -0.04 2.99 2.84 2ys1A19 ALA 106 H 0.05 0.36 -0.24 -0.55 8.40 8.03 2ys1A19 ALA 106 HA 0.03 0.00 0.39 -0.75 4.34 4.01 2ys1A19 ALA 106 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 2ys1A19 SER 107 H 0.01 0.51 -0.26 -0.55 8.46 8.17 2ys1A19 SER 107 HA -0.05 0.01 0.40 -0.75 4.49 4.10 2ys1A19 SER 107 HB2 -0.17 -0.05 -0.04 -0.04 3.95 3.65 2ys1A19 SER 107 HB3 -0.20 0.06 0.09 -0.04 3.93 3.84 2ys1A19 PHE 108 H 0.17 0.52 -0.20 -0.55 8.34 8.27 2ys1A19 PHE 108 HA 0.06 -0.01 0.32 -0.75 4.62 4.24 2ys1A19 PHE 108 HB2 -0.03 0.26 0.19 -0.04 3.15 3.54 2ys1A19 PHE 108 HB3 -0.02 -0.08 -0.05 -0.04 3.06 2.87 2ys1A19 PHE 108 HD2 -0.01 0.04 -0.17 -0.04 7.28 7.10 2ys1A19 PHE 108 HE2 -0.04 -0.03 -0.13 -0.04 7.38 7.14 2ys1A19 PHE 108 HZ 0.10 -0.03 -0.11 -0.04 7.32 7.23 2ys1A19 LEU 109 H 0.13 0.38 -0.29 -0.55 8.37 8.04 2ys1A19 LEU 109 HA 0.06 0.18 0.40 -0.75 4.35 4.24 2ys1A19 LEU 109 HB2 0.04 0.27 0.20 -0.04 1.64 2.11 2ys1A19 LEU 109 HB3 0.03 -0.04 -0.03 -0.04 1.64 1.55 2ys1A19 LEU 109 HG 0.03 0.20 0.04 -0.04 1.64 1.87 2ys1A19 LEU 109 HD13 0.04 0.02 0.01 -0.04 0.93 0.96 2ys1A19 LEU 109 HD23 0.01 -0.03 0.00 -0.04 0.89 0.83 2ys1A19 ARG 110 H 0.03 0.32 -0.22 -0.55 8.46 8.03 2ys1A19 ARG 110 HA 0.01 -0.01 0.33 -0.75 4.34 3.91 2ys1A19 ARG 110 HB2 -0.01 0.29 0.17 -0.04 1.90 2.30 2ys1A19 ARG 110 HB3 -0.01 -0.04 -0.04 -0.04 1.80 1.67 2ys1A19 ARG 110 HG2 -0.01 -0.01 0.07 -0.04 1.67 1.68 2ys1A19 ARG 110 HG3 -0.03 -0.02 0.06 -0.04 1.67 1.64 2ys1A19 ARG 110 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.16 2ys1A19 ARG 110 HD3 -0.01 0.01 0.04 -0.04 3.22 3.23 2ys1A19 ALA 111 H 0.03 0.27 -0.32 -0.55 8.40 7.84 2ys1A19 ALA 111 HA 0.02 -0.01 0.40 -0.75 4.34 4.00 2ys1A19 ALA 111 HB3 0.06 0.01 -0.03 -0.04 1.41 1.41 2ys1A19 GLY 112 H 0.06 0.21 -0.25 -0.55 8.43 7.90 2ys1A19 GLY 112 HA2 0.03 0.03 0.29 -0.51 4.01 3.85 2ys1A19 GLY 112 HA3 0.03 0.13 0.98 -0.51 4.01 4.64 2ys1A19 VAL 113 H 0.07 0.23 0.08 -0.55 8.24 8.06 2ys1A19 VAL 113 HA 0.01 0.30 0.74 -0.75 4.13 4.43 2ys1A19 VAL 113 HB 0.14 -0.05 -0.17 -0.04 2.12 2.00 2ys1A19 VAL 113 HG13 -0.14 -0.01 -0.05 -0.04 0.97 0.73 2ys1A19 VAL 113 HG23 0.15 0.00 -0.25 -0.04 0.95 0.81