============================================================================= 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 0.494 2.110 13.692 -99.200 -91.000 TRP6 13 1.020 1.705 0.163 14.246 -99.200 -91.000 TYR 29 0.840 2.376 -6.464 7.577 -99.200 -91.000 TRP 30 1.040 5.250 2.819 10.537 -99.200 -91.000 TRP6 30 1.020 3.814 4.394 11.547 -99.200 -91.000 PHE 31 1.000 1.514 -0.755 3.953 -99.200 -91.000 TRP 40 1.040 5.289 -3.843 3.720 -99.200 -91.000 TRP6 40 1.020 5.389 -3.260 1.436 -99.200 -91.000 TYR 41 0.840 10.147 0.489 7.987 -99.200 -91.000 TYR 51 0.840 9.611 -6.679 -1.378 -99.200 -91.000 PHE 67 1.000 -16.588 -0.694 -7.272 -99.200 -91.000 HIS 72 0.900 -13.932 4.706 3.002 -99.200 -91.000 PHE 74 1.000 -4.555 2.425 -0.944 -99.200 -91.000 PHE 77 1.000 -1.839 -1.244 -11.803 -99.200 -91.000 TYR 85 0.840 3.989 -8.887 0.722 -99.200 -91.000 TRP 104 1.040 -2.878 6.099 3.907 -99.200 -91.000 TRP6 104 1.020 -0.525 6.043 4.066 -99.200 -91.000 PHE 108 1.000 0.552 5.773 -2.422 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ys1A9 GLY 1 HA2 0.00 -0.05 0.15 -0.51 4.01 3.60 2ys1A9 GLY 1 HA3 0.00 -0.11 0.18 -0.51 4.01 3.57 2ys1A9 SER 2 H 0.00 0.05 0.06 -0.55 8.46 8.02 2ys1A9 SER 2 HA 0.00 -0.10 0.35 -0.75 4.49 3.99 2ys1A9 SER 2 HB2 0.00 0.07 0.10 -0.04 3.95 4.08 2ys1A9 SER 2 HB3 0.00 -0.03 0.06 -0.04 3.93 3.92 2ys1A9 SER 3 H -0.00 0.01 0.18 -0.55 8.46 8.10 2ys1A9 SER 3 HA -0.00 0.12 0.41 -0.75 4.49 4.26 2ys1A9 SER 3 HB2 -0.00 -0.10 0.18 -0.04 3.95 3.99 2ys1A9 SER 3 HB3 -0.00 0.01 0.00 -0.04 3.93 3.90 2ys1A9 GLY 4 H -0.00 -0.02 -0.11 -0.55 8.43 7.75 2ys1A9 GLY 4 HA2 -0.00 0.20 0.83 -0.51 4.01 4.53 2ys1A9 GLY 4 HA3 -0.00 -0.02 0.21 -0.51 4.01 3.68 2ys1A9 SER 5 H 0.00 0.12 0.09 -0.55 8.46 8.12 2ys1A9 SER 5 HA 0.00 0.13 0.52 -0.75 4.49 4.39 2ys1A9 SER 5 HB2 0.00 -0.05 0.19 -0.04 3.95 4.05 2ys1A9 SER 5 HB3 0.00 0.02 0.02 -0.04 3.93 3.93 2ys1A9 SER 6 H 0.01 0.28 0.27 -0.55 8.46 8.46 2ys1A9 SER 6 HA 0.01 0.18 0.87 -0.75 4.49 4.80 2ys1A9 SER 6 HB2 0.01 -0.08 0.04 -0.04 3.95 3.88 2ys1A9 SER 6 HB3 0.01 0.02 -0.17 -0.04 3.93 3.75 2ys1A9 GLY 7 H 0.02 0.14 0.02 -0.55 8.43 8.06 2ys1A9 GLY 7 HA2 0.01 0.03 0.40 -0.51 4.01 3.93 2ys1A9 GLY 7 HA3 0.01 0.13 0.53 -0.51 4.01 4.18 2ys1A9 VAL 8 H 0.01 0.25 0.16 -0.55 8.24 8.10 2ys1A9 VAL 8 HA 0.02 0.10 1.00 -0.75 4.13 4.50 2ys1A9 VAL 8 HB 0.03 -0.01 0.01 -0.04 2.12 2.11 2ys1A9 VAL 8 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.73 2ys1A9 VAL 8 HG23 0.05 -0.02 -0.21 -0.04 0.95 0.73 2ys1A9 ILE 9 H -0.00 0.33 0.34 -0.55 8.25 8.36 2ys1A9 ILE 9 HA -0.04 0.12 0.73 -0.75 4.18 4.24 2ys1A9 ILE 9 HB -0.04 0.27 0.11 -0.04 1.89 2.18 2ys1A9 ILE 9 HG12 -0.02 0.03 -0.11 -0.04 1.49 1.35 2ys1A9 ILE 9 HG13 -0.00 -0.23 -0.16 -0.04 1.21 0.77 2ys1A9 ILE 9 HG23 -0.08 -0.01 -0.11 -0.04 0.93 0.69 2ys1A9 ILE 9 HD13 0.00 0.03 -0.32 -0.04 0.88 0.55 2ys1A9 ARG 10 H -0.06 0.52 0.27 -0.55 8.46 8.63 2ys1A9 ARG 10 HA -0.20 0.15 0.64 -0.75 4.34 4.18 2ys1A9 ARG 10 HB2 -0.35 0.09 -0.20 -0.04 1.90 1.40 2ys1A9 ARG 10 HB3 -0.43 -0.04 -0.04 -0.04 1.80 1.24 2ys1A9 ARG 10 HG2 -1.47 -0.03 -0.10 -0.04 1.67 0.03 2ys1A9 ARG 10 HG3 -0.54 -0.03 0.16 -0.04 1.67 1.21 2ys1A9 ARG 10 HD2 -0.51 0.04 -0.04 -0.04 3.22 2.67 2ys1A9 ARG 10 HD3 -0.81 0.02 -0.17 -0.04 3.22 2.22 2ys1A9 ARG 11 H -0.33 0.26 0.19 -0.55 8.46 8.03 2ys1A9 ARG 11 HA -0.21 0.24 0.73 -0.75 4.34 4.34 2ys1A9 ARG 11 HB2 0.02 -0.04 -0.05 -0.04 1.90 1.79 2ys1A9 ARG 11 HB3 -0.48 0.01 0.08 -0.04 1.80 1.37 2ys1A9 ARG 11 HG2 -0.02 0.13 0.06 -0.04 1.67 1.80 2ys1A9 ARG 11 HG3 -0.00 -0.13 -0.74 -0.04 1.67 0.76 2ys1A9 ARG 11 HD2 0.50 0.02 -0.05 -0.04 3.22 3.65 2ys1A9 ARG 11 HD3 0.16 -0.01 -0.10 -0.04 3.22 3.24 2ys1A9 GLY 12 H -0.99 0.49 0.27 -0.55 8.43 7.65 2ys1A9 GLY 12 HA2 0.05 0.02 0.39 -0.51 4.01 3.96 2ys1A9 GLY 12 HA3 0.14 0.08 0.43 -0.51 4.01 4.15 2ys1A9 TRP 13 H 0.61 0.14 0.15 -0.55 7.97 8.32 2ys1A9 TRP 13 HA 0.38 0.17 0.84 -0.75 4.62 5.26 2ys1A9 TRP 13 HB2 0.25 -0.03 0.21 -0.04 3.23 3.61 2ys1A9 TRP 13 HB3 0.25 0.07 0.02 -0.04 3.23 3.53 2ys1A9 TRP 13 HD1 0.50 -0.01 0.04 -0.04 7.22 7.70 2ys1A9 TRP 13 HE1 0.11 0.00 -0.03 -0.04 10.20 10.24 2ys1A9 TRP 13 HE3 0.24 0.08 -0.21 -0.04 7.59 7.65 2ys1A9 TRP 13 HZ2 -0.17 -0.12 0.01 -0.04 7.44 7.12 2ys1A9 TRP 13 HZ3 0.12 0.11 -0.19 -0.04 7.13 7.12 2ys1A9 TRP 13 HH2 0.00 0.04 -0.03 -0.04 7.19 7.16 2ys1A9 LEU 14 H 0.34 0.50 0.46 -0.55 8.37 9.12 2ys1A9 LEU 14 HA 0.13 0.20 0.91 -0.75 4.35 4.84 2ys1A9 LEU 14 HB2 -0.10 0.00 0.10 -0.04 1.64 1.60 2ys1A9 LEU 14 HB3 -0.35 -0.06 0.09 -0.04 1.64 1.28 2ys1A9 LEU 14 HG -0.02 -0.04 -0.25 -0.04 1.64 1.29 2ys1A9 LEU 14 HD13 -1.41 -0.00 -0.09 -0.04 0.93 -0.61 2ys1A9 LEU 14 HD23 -0.13 0.01 -0.06 -0.04 0.89 0.68 2ys1A9 THR 15 H -0.05 0.30 0.22 -0.55 8.28 8.20 2ys1A9 THR 15 HA 0.13 0.27 0.86 -0.75 4.39 4.90 2ys1A9 THR 15 HB 0.03 -0.01 0.01 -0.04 4.32 4.30 2ys1A9 THR 15 HG23 0.02 -0.02 -0.35 -0.04 1.22 0.84 2ys1A9 ILE 16 H 0.10 0.61 0.22 -0.55 8.25 8.63 2ys1A9 ILE 16 HA -0.21 0.28 0.77 -0.75 4.18 4.27 2ys1A9 ILE 16 HB -0.07 0.03 0.13 -0.04 1.89 1.93 2ys1A9 ILE 16 HG12 -0.28 -0.00 -0.12 -0.04 1.49 1.05 2ys1A9 ILE 16 HG13 0.06 0.01 0.00 -0.04 1.21 1.24 2ys1A9 ILE 16 HG23 -0.29 -0.00 -0.18 -0.04 0.93 0.42 2ys1A9 ILE 16 HD13 -0.67 0.00 -0.06 -0.04 0.88 0.10 2ys1A9 ASN 17 H -0.17 0.77 0.34 -0.55 8.53 8.92 2ys1A9 ASN 17 HA -0.06 0.17 0.69 -0.75 4.76 4.80 2ys1A9 ASN 17 HB2 -0.13 0.00 -0.02 -0.04 2.88 2.69 2ys1A9 ASN 17 HB3 -0.09 0.01 0.05 -0.04 2.79 2.72 2ys1A9 ASN 17 HD21 -0.08 -0.01 -0.11 -0.04 7.03 6.78 2ys1A9 ASN 17 HD22 -0.05 -0.00 -0.08 -0.04 7.74 7.57 2ys1A9 ASN 18 H -0.16 0.13 -0.14 -0.55 8.53 7.81 2ys1A9 ASN 18 HA -0.08 0.26 0.90 -0.75 4.76 5.09 2ys1A9 ASN 18 HB2 -0.12 0.05 0.05 -0.04 2.88 2.82 2ys1A9 ASN 18 HB3 -0.16 -0.25 0.28 -0.04 2.79 2.62 2ys1A9 ASN 18 HD21 -0.12 0.16 0.17 -0.04 7.03 7.20 2ys1A9 ASN 18 HD22 -0.06 -0.15 0.08 -0.04 7.74 7.57 2ys1A9 ILE 19 H -0.07 0.27 -0.41 -0.55 8.25 7.49 2ys1A9 ILE 19 HA -0.07 0.23 0.80 -0.75 4.18 4.38 2ys1A9 ILE 19 HB -0.17 -0.04 -0.12 -0.04 1.89 1.51 2ys1A9 ILE 19 HG12 0.06 -0.05 0.13 -0.04 1.49 1.59 2ys1A9 ILE 19 HG13 -0.02 0.01 0.06 -0.04 1.21 1.21 2ys1A9 ILE 19 HG23 0.02 0.03 -0.02 -0.04 0.93 0.92 2ys1A9 ILE 19 HD13 -0.07 0.01 -0.03 -0.04 0.88 0.76 2ys1A9 SER 20 H -0.03 0.15 -0.29 -0.55 8.46 7.75 2ys1A9 SER 20 HA 0.01 0.14 0.47 -0.75 4.49 4.35 2ys1A9 SER 20 HB2 -0.02 -0.00 0.05 -0.04 3.95 3.94 2ys1A9 SER 20 HB3 -0.01 0.02 0.10 -0.04 3.93 4.00 2ys1A9 LEU 21 H 0.03 0.58 -0.36 -0.55 8.37 8.07 2ys1A9 LEU 21 HA 0.03 0.10 0.44 -0.75 4.35 4.17 2ys1A9 LEU 21 HB2 0.07 0.02 0.08 -0.04 1.64 1.77 2ys1A9 LEU 21 HB3 0.05 0.02 -0.06 -0.04 1.64 1.61 2ys1A9 LEU 21 HG 0.06 0.04 -0.06 -0.04 1.64 1.64 2ys1A9 LEU 21 HD13 0.07 0.02 -0.23 -0.04 0.93 0.75 2ys1A9 LEU 21 HD23 0.13 -0.02 -0.03 -0.04 0.89 0.93 2ys1A9 MET 22 H 0.04 0.12 0.05 -0.55 8.47 8.13 2ys1A9 MET 22 HA 0.02 0.25 0.85 -0.75 4.52 4.89 2ys1A9 MET 22 HB2 0.04 0.11 0.02 -0.04 2.15 2.27 2ys1A9 MET 22 HB3 0.03 -0.04 0.08 -0.04 2.03 2.05 2ys1A9 MET 22 HG2 0.04 -0.12 -0.38 -0.04 2.63 2.13 2ys1A9 MET 22 HG3 0.04 0.02 -0.06 -0.04 2.56 2.52 2ys1A9 MET 22 HE3 0.02 -0.00 -0.02 -0.04 2.10 2.06 2ys1A9 LYS 23 H 0.02 0.18 0.06 -0.55 8.42 8.12 2ys1A9 LYS 23 HA 0.01 0.13 0.52 -0.75 4.32 4.23 2ys1A9 LYS 23 HB2 0.01 0.01 0.19 -0.04 1.87 2.04 2ys1A9 LYS 23 HB3 0.01 0.01 0.18 -0.04 1.79 1.95 2ys1A9 LYS 23 HG2 0.01 0.04 -0.03 -0.04 1.46 1.44 2ys1A9 LYS 23 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 2ys1A9 LYS 23 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 2ys1A9 LYS 23 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 2ys1A9 LYS 23 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 2ys1A9 LYS 23 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 2ys1A9 GLY 24 H 0.02 0.45 -0.69 -0.55 8.43 7.67 2ys1A9 GLY 24 HA2 0.02 -0.02 0.34 -0.51 4.01 3.83 2ys1A9 GLY 24 HA3 0.02 0.14 0.55 -0.51 4.01 4.21 2ys1A9 GLY 25 H 0.02 0.20 0.13 -0.55 8.43 8.23 2ys1A9 GLY 25 HA2 0.03 0.04 0.37 -0.51 4.01 3.95 2ys1A9 GLY 25 HA3 0.05 0.13 0.39 -0.51 4.01 4.07 2ys1A9 SER 26 H -0.00 0.19 0.10 -0.55 8.46 8.20 2ys1A9 SER 26 HA -0.03 0.05 0.55 -0.75 4.49 4.31 2ys1A9 SER 26 HB2 -0.02 -0.01 0.17 -0.04 3.95 4.04 2ys1A9 SER 26 HB3 -0.12 0.05 0.26 -0.04 3.93 4.08 2ys1A9 LYS 27 H -0.01 0.52 0.34 -0.55 8.42 8.72 2ys1A9 LYS 27 HA 0.10 0.02 0.27 -0.75 4.32 3.96 2ys1A9 LYS 27 HB2 0.02 -0.04 0.00 -0.04 1.87 1.81 2ys1A9 LYS 27 HB3 0.03 0.18 0.15 -0.04 1.79 2.10 2ys1A9 LYS 27 HG2 0.01 -0.00 0.05 -0.04 1.46 1.47 2ys1A9 LYS 27 HG3 0.02 0.06 0.11 -0.04 1.46 1.61 2ys1A9 LYS 27 HD2 0.01 0.08 0.18 -0.04 1.69 1.91 2ys1A9 LYS 27 HD3 0.00 -0.14 0.19 -0.04 1.68 1.70 2ys1A9 LYS 27 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 2ys1A9 LYS 27 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2ys1A9 GLU 28 H -0.04 -0.12 -0.81 -0.55 8.60 7.08 2ys1A9 GLU 28 HA 0.15 0.16 0.75 -0.75 4.29 4.60 2ys1A9 GLU 28 HB2 0.10 -0.06 0.03 -0.04 2.09 2.11 2ys1A9 GLU 28 HB3 0.09 -0.05 0.05 -0.04 1.99 2.04 2ys1A9 GLU 28 HG2 0.62 -0.04 -0.25 -0.04 2.34 2.62 2ys1A9 GLU 28 HG3 0.39 0.20 -0.03 -0.04 2.34 2.85 2ys1A9 TYR 29 H 0.37 0.71 0.38 -0.55 8.29 9.20 2ys1A9 TYR 29 HA 0.24 0.20 0.84 -0.75 4.56 5.08 2ys1A9 TYR 29 HB2 0.16 -0.08 -0.06 -0.04 3.06 3.04 2ys1A9 TYR 29 HB3 -0.05 -0.03 -0.07 -0.04 2.98 2.78 2ys1A9 TYR 29 HD2 0.10 0.03 -0.14 -0.04 7.15 7.11 2ys1A9 TYR 29 HE2 0.08 -0.08 -0.09 -0.04 6.85 6.72 2ys1A9 TRP 30 H 0.33 0.80 0.22 -0.55 7.97 8.78 2ys1A9 TRP 30 HA -0.25 0.18 0.91 -0.75 4.62 4.70 2ys1A9 TRP 30 HB2 -1.23 -0.06 -0.19 -0.04 3.23 1.70 2ys1A9 TRP 30 HB3 -0.20 -0.10 -0.01 -0.04 3.23 2.87 2ys1A9 TRP 30 HD1 0.09 -0.15 0.00 -0.04 7.22 7.12 2ys1A9 TRP 30 HE1 -0.11 0.07 -0.07 -0.04 10.20 10.04 2ys1A9 TRP 30 HE3 -2.29 -0.01 -0.26 -0.04 7.59 4.98 2ys1A9 TRP 30 HZ2 -0.03 0.06 -0.04 -0.04 7.44 7.39 2ys1A9 TRP 30 HZ3 0.04 -0.04 -0.11 -0.04 7.13 6.98 2ys1A9 TRP 30 HH2 0.05 0.04 -0.12 -0.04 7.19 7.12 2ys1A9 PHE 31 H 0.15 0.29 0.25 -0.55 8.34 8.48 2ys1A9 PHE 31 HA 0.10 0.12 0.66 -0.75 4.62 4.75 2ys1A9 PHE 31 HB2 -0.28 0.01 0.12 -0.04 3.15 2.96 2ys1A9 PHE 31 HB3 -0.17 0.00 -0.07 -0.04 3.06 2.79 2ys1A9 PHE 31 HD2 0.00 0.05 -0.13 -0.04 7.28 7.16 2ys1A9 PHE 31 HE2 -0.40 0.03 -0.15 -0.04 7.38 6.81 2ys1A9 PHE 31 HZ -0.86 -0.01 -0.14 -0.04 7.32 6.27 2ys1A9 VAL 32 H 0.13 0.68 0.30 -0.55 8.24 8.81 2ys1A9 VAL 32 HA -0.03 0.21 1.04 -0.75 4.13 4.60 2ys1A9 VAL 32 HB 0.30 0.02 0.25 -0.04 2.12 2.65 2ys1A9 VAL 32 HG13 0.13 0.01 -0.01 -0.04 0.97 1.07 2ys1A9 VAL 32 HG23 0.11 0.03 -0.13 -0.04 0.95 0.92 2ys1A9 LEU 33 H 0.24 0.18 -0.01 -0.55 8.37 8.23 2ys1A9 LEU 33 HA 0.13 0.05 0.62 -0.75 4.35 4.39 2ys1A9 LEU 33 HB2 0.09 -0.03 0.04 -0.04 1.64 1.70 2ys1A9 LEU 33 HB3 0.15 -0.06 0.14 -0.04 1.64 1.84 2ys1A9 LEU 33 HG -0.03 0.11 -0.34 -0.04 1.64 1.35 2ys1A9 LEU 33 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.77 2ys1A9 LEU 33 HD23 -0.40 0.00 -0.19 -0.04 0.89 0.26 2ys1A9 THR 34 H 0.08 0.59 0.50 -0.55 8.28 8.90 2ys1A9 THR 34 HA 0.03 -0.19 1.03 -0.75 4.39 4.50 2ys1A9 THR 34 HB 0.04 0.06 0.35 -0.04 4.32 4.73 2ys1A9 THR 34 HG23 0.06 0.02 0.06 -0.04 1.22 1.32 2ys1A9 ALA 35 H 0.02 0.20 0.07 -0.55 8.40 8.15 2ys1A9 ALA 35 HA 0.03 0.14 0.40 -0.75 4.34 4.16 2ys1A9 ALA 35 HB3 0.02 0.02 0.03 -0.04 1.41 1.43 2ys1A9 GLU 36 H 0.03 -0.01 -0.20 -0.55 8.60 7.87 2ys1A9 GLU 36 HA 0.02 0.15 0.59 -0.75 4.29 4.30 2ys1A9 GLU 36 HB2 0.01 0.00 -0.02 -0.04 2.09 2.05 2ys1A9 GLU 36 HB3 0.02 0.02 0.03 -0.04 1.99 2.02 2ys1A9 GLU 36 HG2 0.03 -0.06 0.13 -0.04 2.34 2.40 2ys1A9 GLU 36 HG3 0.02 0.01 0.00 -0.04 2.34 2.34 2ys1A9 SER 37 H 0.04 0.09 0.03 -0.55 8.46 8.07 2ys1A9 SER 37 HA 0.06 0.12 0.46 -0.75 4.49 4.38 2ys1A9 SER 37 HB2 0.01 0.11 -0.07 -0.04 3.95 3.96 2ys1A9 SER 37 HB3 0.01 0.08 -0.16 -0.04 3.93 3.82 2ys1A9 LEU 38 H 0.09 0.85 0.28 -0.55 8.37 9.04 2ys1A9 LEU 38 HA 0.14 0.16 1.06 -0.75 4.35 4.95 2ys1A9 LEU 38 HB2 0.26 -0.02 -0.03 -0.04 1.64 1.81 2ys1A9 LEU 38 HB3 0.27 0.15 0.10 -0.04 1.64 2.13 2ys1A9 LEU 38 HG 0.52 -0.01 -0.39 -0.04 1.64 1.71 2ys1A9 LEU 38 HD13 0.33 -0.03 -0.18 -0.04 0.93 1.00 2ys1A9 LEU 38 HD23 0.48 0.00 -0.09 -0.04 0.89 1.24 2ys1A9 SER 39 H 0.07 0.39 0.19 -0.55 8.46 8.56 2ys1A9 SER 39 HA -0.59 0.30 1.05 -0.75 4.49 4.49 2ys1A9 SER 39 HB2 -0.19 0.04 0.01 -0.04 3.95 3.77 2ys1A9 SER 39 HB3 -0.71 -0.01 -0.05 -0.04 3.93 3.12 2ys1A9 TRP 40 H -1.30 0.34 0.20 -0.55 7.97 6.67 2ys1A9 TRP 40 HA -0.30 0.35 1.04 -0.75 4.62 4.96 2ys1A9 TRP 40 HB2 -0.81 0.00 -0.18 -0.04 3.23 2.21 2ys1A9 TRP 40 HB3 -1.92 -0.04 -0.17 -0.04 3.23 1.06 2ys1A9 TRP 40 HD1 -0.51 0.02 -0.02 -0.04 7.22 6.67 2ys1A9 TRP 40 HE1 -0.03 -0.02 0.02 -0.04 10.20 10.13 2ys1A9 TRP 40 HE3 -0.23 -0.10 -0.27 -0.04 7.59 6.96 2ys1A9 TRP 40 HZ2 0.27 -0.06 -0.05 -0.04 7.44 7.57 2ys1A9 TRP 40 HZ3 0.11 0.07 -0.08 -0.04 7.13 7.19 2ys1A9 TRP 40 HH2 0.15 0.08 -0.15 -0.04 7.19 7.22 2ys1A9 TYR 41 H 0.47 0.77 0.31 -0.55 8.29 9.29 2ys1A9 TYR 41 HA 0.08 0.18 0.95 -0.75 4.56 5.03 2ys1A9 TYR 41 HB2 0.18 0.12 0.16 -0.04 3.06 3.48 2ys1A9 TYR 41 HB3 0.06 -0.10 0.14 -0.04 2.98 3.03 2ys1A9 TYR 41 HD2 0.16 0.09 -0.30 -0.04 7.15 7.05 2ys1A9 TYR 41 HE2 0.02 0.07 -0.11 -0.04 6.85 6.79 2ys1A9 LYS 42 H 0.26 0.25 0.21 -0.55 8.42 8.58 2ys1A9 LYS 42 HA 0.24 0.23 0.90 -0.75 4.32 4.93 2ys1A9 LYS 42 HB2 0.20 0.05 0.11 -0.04 1.87 2.19 2ys1A9 LYS 42 HB3 0.15 -0.04 0.13 -0.04 1.79 1.99 2ys1A9 LYS 42 HG2 0.15 0.02 0.21 -0.04 1.46 1.79 2ys1A9 LYS 42 HG3 0.14 0.06 0.09 -0.04 1.46 1.71 2ys1A9 LYS 42 HD2 0.08 0.00 0.07 -0.04 1.69 1.81 2ys1A9 LYS 42 HD3 0.11 0.01 0.06 -0.04 1.68 1.81 2ys1A9 LYS 42 HE2 0.11 -0.05 0.09 -0.04 2.99 3.10 2ys1A9 LYS 42 HE3 0.11 0.00 0.11 -0.04 2.99 3.17 2ys1A9 ASP 43 H 0.05 0.18 -0.16 -0.55 8.40 7.93 2ys1A9 ASP 43 HA 0.12 0.16 0.41 -0.75 4.63 4.56 2ys1A9 ASP 43 HB2 -0.05 -0.14 0.09 -0.04 2.71 2.56 2ys1A9 ASP 43 HB3 0.11 0.28 0.17 -0.04 2.70 3.23 2ys1A9 GLU 44 H -0.24 0.22 0.12 -0.55 8.60 8.15 2ys1A9 GLU 44 HA -2.75 0.13 0.36 -0.75 4.29 1.28 2ys1A9 GLU 44 HB2 -0.38 -0.01 0.12 -0.04 2.09 1.78 2ys1A9 GLU 44 HB3 -0.37 0.04 -0.03 -0.04 1.99 1.59 2ys1A9 GLU 44 HG2 -2.21 0.00 0.02 -0.04 2.34 0.12 2ys1A9 GLU 44 HG3 -0.35 0.01 -0.01 -0.04 2.34 1.95 2ys1A9 GLU 45 H -0.29 -0.02 -0.26 -0.55 8.60 7.49 2ys1A9 GLU 45 HA -0.19 0.16 0.36 -0.75 4.29 3.85 2ys1A9 GLU 45 HB2 -0.11 -0.12 0.02 -0.04 2.09 1.83 2ys1A9 GLU 45 HB3 -0.10 0.07 -0.08 -0.04 1.99 1.84 2ys1A9 GLU 45 HG2 -0.11 -0.05 -0.02 -0.04 2.34 2.13 2ys1A9 GLU 45 HG3 -0.06 0.02 -0.00 -0.04 2.34 2.25 2ys1A9 GLU 46 H -0.32 0.06 -0.50 -0.55 8.60 7.30 2ys1A9 GLU 46 HA -0.36 -0.08 0.19 -0.75 4.29 3.29 2ys1A9 GLU 46 HB2 -0.53 0.27 0.06 -0.04 2.09 1.85 2ys1A9 GLU 46 HB3 -2.22 -0.05 0.07 -0.04 1.99 -0.25 2ys1A9 GLU 46 HG2 -0.64 -0.06 -0.06 -0.04 2.34 1.53 2ys1A9 GLU 46 HG3 -0.44 0.07 -0.42 -0.04 2.34 1.51 2ys1A9 LYS 47 H -0.06 -0.08 -0.22 -0.55 8.42 7.50 2ys1A9 LYS 47 HA -0.02 0.19 0.37 -0.75 4.32 4.11 2ys1A9 LYS 47 HB2 0.01 -0.13 0.08 -0.04 1.87 1.80 2ys1A9 LYS 47 HB3 0.01 0.07 -0.04 -0.04 1.79 1.79 2ys1A9 LYS 47 HG2 -0.06 -0.10 -0.18 -0.04 1.46 1.09 2ys1A9 LYS 47 HG3 -0.02 -0.01 -0.03 -0.04 1.46 1.36 2ys1A9 LYS 47 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 2ys1A9 LYS 47 HD3 -0.04 0.09 -0.09 -0.04 1.68 1.60 2ys1A9 LYS 47 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.85 2ys1A9 LYS 47 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.89 2ys1A9 GLU 48 H 0.09 -0.02 -0.03 -0.55 8.60 8.08 2ys1A9 GLU 48 HA 0.07 0.21 0.78 -0.75 4.29 4.60 2ys1A9 GLU 48 HB2 0.06 0.02 0.01 -0.04 2.09 2.14 2ys1A9 GLU 48 HB3 0.09 -0.11 0.13 -0.04 1.99 2.06 2ys1A9 GLU 48 HG2 0.07 -0.04 -0.27 -0.04 2.34 2.07 2ys1A9 GLU 48 HG3 0.04 0.11 -0.08 -0.04 2.34 2.37 2ys1A9 LYS 49 H 0.06 0.25 0.08 -0.55 8.42 8.25 2ys1A9 LYS 49 HA -0.23 0.01 0.54 -0.75 4.32 3.88 2ys1A9 LYS 49 HB2 0.03 0.08 -0.06 -0.04 1.87 1.87 2ys1A9 LYS 49 HB3 -0.09 0.03 0.05 -0.04 1.79 1.74 2ys1A9 LYS 49 HG2 -0.34 0.02 -0.44 -0.04 1.46 0.66 2ys1A9 LYS 49 HG3 -0.67 -0.07 -0.21 -0.04 1.46 0.47 2ys1A9 LYS 49 HD2 -0.38 -0.06 -0.18 -0.04 1.69 1.03 2ys1A9 LYS 49 HD3 -0.21 0.04 -0.12 -0.04 1.68 1.35 2ys1A9 LYS 49 HE2 -0.08 0.02 -0.07 -0.04 2.99 2.82 2ys1A9 LYS 49 HE3 -0.09 0.03 -0.06 -0.04 2.99 2.82 2ys1A9 LYS 50 H -0.33 0.24 0.19 -0.55 8.42 7.97 2ys1A9 LYS 50 HA -0.01 0.11 0.58 -0.75 4.32 4.24 2ys1A9 LYS 50 HB2 -0.15 -0.05 0.26 -0.04 1.87 1.89 2ys1A9 LYS 50 HB3 0.17 -0.02 0.07 -0.04 1.79 1.96 2ys1A9 LYS 50 HG2 0.02 0.16 0.31 -0.04 1.46 1.90 2ys1A9 LYS 50 HG3 0.36 -0.01 -0.02 -0.04 1.46 1.75 2ys1A9 LYS 50 HD2 0.09 0.02 -0.23 -0.04 1.69 1.52 2ys1A9 LYS 50 HD3 0.17 -0.04 -0.04 -0.04 1.68 1.73 2ys1A9 LYS 50 HE2 0.31 0.01 -0.02 -0.04 2.99 3.25 2ys1A9 LYS 50 HE3 0.18 -0.01 -0.04 -0.04 2.99 3.08 2ys1A9 TYR 51 H -0.79 0.19 0.17 -0.55 8.29 7.31 2ys1A9 TYR 51 HA -0.33 0.14 0.69 -0.75 4.56 4.31 2ys1A9 TYR 51 HB2 -0.08 0.02 -0.19 -0.04 3.06 2.77 2ys1A9 TYR 51 HB3 -0.02 -0.06 0.04 -0.04 2.98 2.90 2ys1A9 TYR 51 HD2 -0.16 -0.06 -0.21 -0.04 7.15 6.68 2ys1A9 TYR 51 HE2 -0.03 0.00 0.05 -0.04 6.85 6.83 2ys1A9 MET 52 H -0.78 0.17 0.12 -0.55 8.47 7.43 2ys1A9 MET 52 HA -0.58 0.10 0.82 -0.75 4.52 4.10 2ys1A9 MET 52 HB2 -0.34 -0.03 -0.04 -0.04 2.15 1.70 2ys1A9 MET 52 HB3 -0.36 0.02 0.04 -0.04 2.03 1.69 2ys1A9 MET 52 HG2 -0.15 0.06 -0.33 -0.04 2.63 2.17 2ys1A9 MET 52 HG3 -0.17 -0.04 -0.14 -0.04 2.56 2.17 2ys1A9 MET 52 HE3 -0.10 0.00 -0.13 -0.04 2.10 1.84 2ys1A9 LEU 53 H -0.13 0.30 0.14 -0.55 8.37 8.13 2ys1A9 LEU 53 HA 0.10 0.16 0.78 -0.75 4.35 4.64 2ys1A9 LEU 53 HB2 0.39 -0.04 -0.22 -0.04 1.64 1.73 2ys1A9 LEU 53 HB3 0.31 -0.00 0.09 -0.04 1.64 2.00 2ys1A9 LEU 53 HG 0.17 0.01 0.02 -0.04 1.64 1.80 2ys1A9 LEU 53 HD13 0.33 0.04 0.10 -0.04 0.93 1.36 2ys1A9 LEU 53 HD23 0.26 -0.04 -0.08 -0.04 0.89 0.99 2ys1A9 PRO 54 HA 0.04 0.14 0.50 -0.51 4.44 4.62 2ys1A9 PRO 54 HB2 0.03 -0.19 0.14 -0.04 2.28 2.22 2ys1A9 PRO 54 HB3 0.02 0.11 0.14 -0.04 2.02 2.25 2ys1A9 PRO 54 HG2 0.05 -0.06 0.01 -0.04 2.03 1.99 2ys1A9 PRO 54 HG3 0.03 0.10 0.07 -0.04 2.03 2.19 2ys1A9 PRO 54 HD2 0.10 0.17 0.21 -0.04 3.68 4.12 2ys1A9 PRO 54 HD3 0.03 0.17 0.12 -0.04 3.65 3.93 2ys1A9 LEU 55 H 0.05 0.26 0.14 -0.55 8.37 8.27 2ys1A9 LEU 55 HA 0.08 0.17 0.78 -0.75 4.35 4.63 2ys1A9 LEU 55 HB2 0.08 0.15 -0.02 -0.04 1.64 1.81 2ys1A9 LEU 55 HB3 0.14 -0.00 0.01 -0.04 1.64 1.74 2ys1A9 LEU 55 HG 0.11 -0.13 -0.26 -0.04 1.64 1.32 2ys1A9 LEU 55 HD13 0.12 0.03 -0.25 -0.04 0.93 0.79 2ys1A9 LEU 55 HD23 0.25 0.04 -0.23 -0.04 0.89 0.91 2ys1A9 ASP 56 H 0.03 -0.09 -0.05 -0.55 8.40 7.75 2ys1A9 ASP 56 HA 0.01 0.38 0.98 -0.75 4.63 5.26 2ys1A9 ASP 56 HB2 0.02 -0.10 0.10 -0.04 2.71 2.69 2ys1A9 ASP 56 HB3 0.01 0.02 0.01 -0.04 2.70 2.71 2ys1A9 ASN 57 H 0.02 -0.05 0.00 -0.55 8.53 7.95 2ys1A9 ASN 57 HA -0.00 0.26 0.83 -0.75 4.76 5.10 2ys1A9 ASN 57 HB2 0.03 0.04 0.10 -0.04 2.88 3.01 2ys1A9 ASN 57 HB3 0.02 -0.03 0.14 -0.04 2.79 2.88 2ys1A9 ASN 57 HD21 0.02 0.07 -0.10 -0.04 7.03 6.97 2ys1A9 ASN 57 HD22 0.02 0.03 -0.07 -0.04 7.74 7.67 2ys1A9 LEU 58 H -0.05 0.23 -0.51 -0.55 8.37 7.50 2ys1A9 LEU 58 HA -0.16 0.22 1.05 -0.75 4.35 4.70 2ys1A9 LEU 58 HB2 -0.07 0.01 -0.13 -0.04 1.64 1.41 2ys1A9 LEU 58 HB3 -0.14 0.00 0.01 -0.04 1.64 1.47 2ys1A9 LEU 58 HG 0.02 -0.25 -0.41 -0.04 1.64 0.95 2ys1A9 LEU 58 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.91 2ys1A9 LEU 58 HD23 0.02 0.05 -0.17 -0.04 0.89 0.75 2ys1A9 LYS 59 H -0.51 0.49 0.31 -0.55 8.42 8.15 2ys1A9 LYS 59 HA -0.30 0.16 0.58 -0.75 4.32 4.00 2ys1A9 LYS 59 HB2 -0.49 -0.01 -0.37 -0.04 1.87 0.95 2ys1A9 LYS 59 HB3 -1.49 -0.06 -0.14 -0.04 1.79 0.05 2ys1A9 LYS 59 HG2 0.02 -0.03 -0.04 -0.04 1.46 1.37 2ys1A9 LYS 59 HG3 -0.14 -0.10 0.15 -0.04 1.46 1.33 2ys1A9 LYS 59 HD2 -0.09 -0.01 -0.00 -0.04 1.69 1.55 2ys1A9 LYS 59 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 2ys1A9 LYS 59 HE2 -0.07 0.01 0.10 -0.04 2.99 3.00 2ys1A9 LYS 59 HE3 -0.13 0.10 0.25 -0.04 2.99 3.17 2ys1A9 ILE 60 H -0.19 0.25 0.16 -0.55 8.25 7.92 2ys1A9 ILE 60 HA -0.08 0.25 1.07 -0.75 4.18 4.67 2ys1A9 ILE 60 HB -0.11 0.01 0.08 -0.04 1.89 1.83 2ys1A9 ILE 60 HG12 -0.29 0.03 -0.16 -0.04 1.49 1.03 2ys1A9 ILE 60 HG13 -0.38 -0.07 -0.24 -0.04 1.21 0.48 2ys1A9 ILE 60 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.83 2ys1A9 ILE 60 HD13 -0.56 -0.00 -0.07 -0.04 0.88 0.21 2ys1A9 ARG 61 H 0.13 0.46 0.28 -0.55 8.46 8.78 2ys1A9 ARG 61 HA 0.11 0.17 0.77 -0.75 4.34 4.65 2ys1A9 ARG 61 HB2 0.10 -0.01 0.06 -0.04 1.90 2.02 2ys1A9 ARG 61 HB3 0.31 0.07 -0.15 -0.04 1.80 1.99 2ys1A9 ARG 61 HG2 0.49 0.01 -0.12 -0.04 1.67 2.01 2ys1A9 ARG 61 HG3 0.12 -0.03 -0.26 -0.04 1.67 1.47 2ys1A9 ARG 61 HD2 -0.34 0.02 -0.14 -0.04 3.22 2.71 2ys1A9 ARG 61 HD3 -0.21 -0.04 -0.16 -0.04 3.22 2.77 2ys1A9 ASP 62 H 0.09 0.16 0.12 -0.55 8.40 8.21 2ys1A9 ASP 62 HA 0.08 0.05 0.62 -0.75 4.63 4.63 2ys1A9 ASP 62 HB2 0.22 0.09 -0.05 -0.04 2.71 2.92 2ys1A9 ASP 62 HB3 0.14 0.01 0.07 -0.04 2.70 2.88 2ys1A9 VAL 63 H -0.03 0.17 0.24 -0.55 8.24 8.07 2ys1A9 VAL 63 HA -0.07 0.06 0.47 -0.75 4.13 3.84 2ys1A9 VAL 63 HB -0.19 0.07 0.16 -0.04 2.12 2.11 2ys1A9 VAL 63 HG13 -0.14 -0.02 -0.08 -0.04 0.97 0.69 2ys1A9 VAL 63 HG23 -0.06 0.09 0.01 -0.04 0.95 0.95 2ys1A9 GLU 64 H -0.08 0.18 0.07 -0.55 8.60 8.23 2ys1A9 GLU 64 HA -0.12 0.18 0.72 -0.75 4.29 4.32 2ys1A9 GLU 64 HB2 -0.02 -0.00 0.13 -0.04 2.09 2.17 2ys1A9 GLU 64 HB3 0.04 0.02 0.16 -0.04 1.99 2.17 2ys1A9 GLU 64 HG2 0.15 0.00 -0.08 -0.04 2.34 2.37 2ys1A9 GLU 64 HG3 0.04 0.11 -0.16 -0.04 2.34 2.29 2ys1A9 LYS 65 H -0.25 0.11 -0.52 -0.55 8.42 7.20 2ys1A9 LYS 65 HA -0.07 0.23 0.86 -0.75 4.32 4.58 2ys1A9 LYS 65 HB2 -0.14 -0.04 0.03 -0.04 1.87 1.67 2ys1A9 LYS 65 HB3 -0.09 0.06 -0.05 -0.04 1.79 1.67 2ys1A9 LYS 65 HG2 -0.09 -0.08 -0.26 -0.04 1.46 1.00 2ys1A9 LYS 65 HG3 -0.09 -0.01 -0.08 -0.04 1.46 1.23 2ys1A9 LYS 65 HD2 -0.05 0.06 0.01 -0.04 1.69 1.66 2ys1A9 LYS 65 HD3 -0.06 -0.00 -0.05 -0.04 1.68 1.53 2ys1A9 LYS 65 HE2 -0.07 0.01 -0.04 -0.04 2.99 2.85 2ys1A9 LYS 65 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.91 2ys1A9 GLY 66 H -0.26 0.09 -0.07 -0.55 8.43 7.64 2ys1A9 GLY 66 HA2 -0.04 0.06 0.54 -0.51 4.01 4.06 2ys1A9 GLY 66 HA3 -0.07 0.11 0.24 -0.51 4.01 3.78 2ys1A9 PHE 67 H 0.14 0.13 0.06 -0.55 8.34 8.12 2ys1A9 PHE 67 HA -0.02 0.15 0.61 -0.75 4.62 4.62 2ys1A9 PHE 67 HB2 -0.01 -0.04 0.13 -0.04 3.15 3.19 2ys1A9 PHE 67 HB3 -0.01 0.01 0.00 -0.04 3.06 3.02 2ys1A9 PHE 67 HD2 -0.00 -0.01 0.01 -0.04 7.28 7.23 2ys1A9 PHE 67 HE2 0.00 -0.03 -0.03 -0.04 7.38 7.29 2ys1A9 PHE 67 HZ 0.00 -0.02 -0.11 -0.04 7.32 7.15 2ys1A9 MET 68 H 0.13 0.02 0.05 -0.55 8.47 8.13 2ys1A9 MET 68 HA 0.05 0.12 0.71 -0.75 4.52 4.65 2ys1A9 MET 68 HB2 0.04 0.01 0.08 -0.04 2.15 2.24 2ys1A9 MET 68 HB3 0.03 0.02 0.03 -0.04 2.03 2.07 2ys1A9 MET 68 HG2 0.03 0.04 0.01 -0.04 2.63 2.67 2ys1A9 MET 68 HG3 0.05 0.04 -0.03 -0.04 2.56 2.57 2ys1A9 MET 68 HE3 -0.00 0.02 -0.00 -0.04 2.10 2.07 2ys1A9 SER 69 H 0.01 0.13 0.16 -0.55 8.46 8.21 2ys1A9 SER 69 HA -0.01 0.00 0.31 -0.75 4.49 4.04 2ys1A9 SER 69 HB2 0.00 -0.06 -0.11 -0.04 3.95 3.74 2ys1A9 SER 69 HB3 -0.00 0.22 0.09 -0.04 3.93 4.19 2ys1A9 ASN 70 H -0.03 0.16 -0.18 -0.55 8.53 7.93 2ys1A9 ASN 70 HA -0.04 0.08 0.71 -0.75 4.76 4.75 2ys1A9 ASN 70 HB2 -0.05 0.01 -0.52 -0.04 2.88 2.28 2ys1A9 ASN 70 HB3 -0.08 0.14 -0.09 -0.04 2.79 2.73 2ys1A9 ASN 70 HD21 -0.06 0.04 -0.08 -0.04 7.03 6.89 2ys1A9 ASN 70 HD22 -0.07 -0.09 -0.02 -0.04 7.74 7.52 2ys1A9 LYS 71 H -0.06 0.09 0.08 -0.55 8.42 7.98 2ys1A9 LYS 71 HA -0.19 0.11 0.56 -0.75 4.32 4.04 2ys1A9 LYS 71 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.86 2ys1A9 LYS 71 HB3 0.04 0.01 0.11 -0.04 1.79 1.91 2ys1A9 LYS 71 HG2 0.04 0.09 0.07 -0.04 1.46 1.62 2ys1A9 LYS 71 HG3 -0.00 -0.00 0.07 -0.04 1.46 1.48 2ys1A9 LYS 71 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.62 2ys1A9 LYS 71 HD3 -0.03 -0.11 -0.09 -0.04 1.68 1.41 2ys1A9 LYS 71 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2ys1A9 LYS 71 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.94 2ys1A9 HIS 72 H 0.01 0.17 0.07 -0.55 8.41 8.12 2ys1A9 HIS 72 HA 0.05 0.17 0.60 -0.75 4.63 4.70 2ys1A9 HIS 72 HB2 0.09 -0.07 0.06 -0.04 3.26 3.30 2ys1A9 HIS 72 HB3 0.08 0.03 0.01 -0.04 3.20 3.27 2ys1A9 HIS 72 HD2 0.05 0.09 0.01 -0.04 6.97 7.08 2ys1A9 HIS 72 HE1 0.04 0.10 0.15 -0.04 7.75 7.99 2ys1A9 VAL 73 H 0.04 0.36 0.20 -0.55 8.24 8.29 2ys1A9 VAL 73 HA 0.04 0.35 1.07 -0.75 4.13 4.84 2ys1A9 VAL 73 HB -0.08 0.00 -0.00 -0.04 2.12 2.00 2ys1A9 VAL 73 HG13 -0.18 0.03 -0.36 -0.04 0.97 0.41 2ys1A9 VAL 73 HG23 -0.04 0.01 -0.35 -0.04 0.95 0.53 2ys1A9 PHE 74 H -0.10 0.48 0.26 -0.55 8.34 8.43 2ys1A9 PHE 74 HA -0.05 0.16 1.01 -0.75 4.62 4.98 2ys1A9 PHE 74 HB2 -0.06 0.09 0.02 -0.04 3.15 3.16 2ys1A9 PHE 74 HB3 -0.01 -0.04 -0.06 -0.04 3.06 2.91 2ys1A9 PHE 74 HD2 -0.11 0.01 -0.13 -0.04 7.28 7.02 2ys1A9 PHE 74 HE2 -0.21 0.00 -0.12 -0.04 7.38 7.01 2ys1A9 PHE 74 HZ -0.49 -0.01 -0.09 -0.04 7.32 6.68 2ys1A9 ALA 75 H 0.04 0.31 0.19 -0.55 8.40 8.40 2ys1A9 ALA 75 HA -0.22 0.20 0.75 -0.75 4.34 4.31 2ys1A9 ALA 75 HB3 -0.04 -0.00 -0.15 -0.04 1.41 1.17 2ys1A9 ILE 76 H -0.14 0.24 0.03 -0.55 8.25 7.82 2ys1A9 ILE 76 HA -0.09 0.35 1.13 -0.75 4.18 4.82 2ys1A9 ILE 76 HB -0.13 -0.06 0.15 -0.04 1.89 1.80 2ys1A9 ILE 76 HG12 -0.17 0.04 -0.16 -0.04 1.49 1.16 2ys1A9 ILE 76 HG13 -0.06 -0.10 -0.39 -0.04 1.21 0.63 2ys1A9 ILE 76 HG23 -0.16 0.03 -0.10 -0.04 0.93 0.66 2ys1A9 ILE 76 HD13 -0.08 0.00 -0.09 -0.04 0.88 0.68 2ys1A9 PHE 77 H -0.30 0.50 0.28 -0.55 8.34 8.26 2ys1A9 PHE 77 HA -0.03 0.32 1.07 -0.75 4.62 5.23 2ys1A9 PHE 77 HB2 -0.02 0.06 0.03 -0.04 3.15 3.18 2ys1A9 PHE 77 HB3 -0.03 -0.06 -0.13 -0.04 3.06 2.79 2ys1A9 PHE 77 HD2 -0.02 0.04 -0.38 -0.04 7.28 6.88 2ys1A9 PHE 77 HE2 -0.01 0.01 -0.28 -0.04 7.38 7.05 2ys1A9 PHE 77 HZ -0.01 0.03 -0.16 -0.04 7.32 7.14 2ys1A9 ASN 78 H 0.18 0.30 0.19 -0.55 8.53 8.65 2ys1A9 ASN 78 HA -0.03 0.27 0.97 -0.75 4.76 5.21 2ys1A9 ASN 78 HB2 0.06 0.06 0.01 -0.04 2.88 2.97 2ys1A9 ASN 78 HB3 0.08 -0.22 0.13 -0.04 2.79 2.73 2ys1A9 ASN 78 HD21 0.05 -0.11 -0.05 -0.04 7.03 6.88 2ys1A9 ASN 78 HD22 0.05 -0.03 -0.11 -0.04 7.74 7.61 2ys1A9 THR 79 H -0.08 0.28 -0.19 -0.55 8.28 7.74 2ys1A9 THR 79 HA 0.25 0.03 0.22 -0.75 4.39 4.14 2ys1A9 THR 79 HB 0.06 0.01 -0.02 -0.04 4.32 4.32 2ys1A9 THR 79 HG23 -0.07 0.02 -0.22 -0.04 1.22 0.91 2ys1A9 GLU 80 H 0.05 0.13 -0.55 -0.55 8.60 7.69 2ys1A9 GLU 80 HA 0.05 0.15 0.54 -0.75 4.29 4.28 2ys1A9 GLU 80 HB2 0.04 -0.02 0.08 -0.04 2.09 2.15 2ys1A9 GLU 80 HB3 0.03 0.03 0.15 -0.04 1.99 2.16 2ys1A9 GLU 80 HG2 0.03 -0.06 0.01 -0.04 2.34 2.28 2ys1A9 GLU 80 HG3 0.02 0.00 0.02 -0.04 2.34 2.35 2ys1A9 GLN 81 H 0.10 0.36 -0.78 -0.55 8.47 7.60 2ys1A9 GLN 81 HA 0.07 0.02 0.28 -0.75 4.36 3.97 2ys1A9 GLN 81 HB2 0.03 0.04 -0.21 -0.04 2.15 1.97 2ys1A9 GLN 81 HB3 0.02 -0.05 0.18 -0.04 2.02 2.13 2ys1A9 GLN 81 HG2 0.02 -0.03 0.04 -0.04 2.40 2.38 2ys1A9 GLN 81 HG3 0.04 0.10 0.01 -0.04 2.39 2.50 2ys1A9 GLN 81 HE21 0.00 0.00 0.00 -0.04 6.97 6.94 2ys1A9 GLN 81 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.62 2ys1A9 ARG 82 H 0.06 -0.04 -0.83 -0.55 8.46 7.10 2ys1A9 ARG 82 HA 0.03 0.14 0.78 -0.75 4.34 4.54 2ys1A9 ARG 82 HB2 0.05 -0.12 -0.04 -0.04 1.90 1.75 2ys1A9 ARG 82 HB3 0.04 0.06 -0.05 -0.04 1.80 1.81 2ys1A9 ARG 82 HG2 0.03 -0.02 0.05 -0.04 1.67 1.68 2ys1A9 ARG 82 HG3 0.03 0.23 0.01 -0.04 1.67 1.90 2ys1A9 ARG 82 HD2 0.03 -0.06 0.01 -0.04 3.22 3.16 2ys1A9 ARG 82 HD3 0.04 0.02 0.01 -0.04 3.22 3.25 2ys1A9 ASN 83 H 0.03 0.13 0.11 -0.55 8.53 8.25 2ys1A9 ASN 83 HA 0.03 -0.00 0.50 -0.75 4.76 4.53 2ys1A9 ASN 83 HB2 0.00 -0.03 0.14 -0.04 2.88 2.95 2ys1A9 ASN 83 HB3 -0.01 0.22 -0.10 -0.04 2.79 2.86 2ys1A9 ASN 83 HD21 0.00 -0.00 0.05 -0.04 7.03 7.04 2ys1A9 ASN 83 HD22 0.00 -0.02 -0.00 -0.04 7.74 7.67 2ys1A9 VAL 84 H 0.04 0.20 0.27 -0.55 8.24 8.20 2ys1A9 VAL 84 HA 0.07 0.04 0.36 -0.75 4.13 3.85 2ys1A9 VAL 84 HB 0.03 -0.02 0.02 -0.04 2.12 2.11 2ys1A9 VAL 84 HG13 0.05 -0.03 -0.16 -0.04 0.97 0.79 2ys1A9 VAL 84 HG23 0.04 0.08 0.05 -0.04 0.95 1.08 2ys1A9 TYR 85 H 0.07 0.33 0.02 -0.55 8.29 8.16 2ys1A9 TYR 85 HA -0.25 0.25 0.72 -0.75 4.56 4.53 2ys1A9 TYR 85 HB2 -0.16 -0.01 -0.04 -0.04 3.06 2.81 2ys1A9 TYR 85 HB3 -0.12 -0.10 -0.04 -0.04 2.98 2.67 2ys1A9 TYR 85 HD2 -0.03 0.04 -0.04 -0.04 7.15 7.08 2ys1A9 TYR 85 HE2 0.24 0.03 -0.02 -0.04 6.85 7.06 2ys1A9 LYS 86 H -1.41 0.11 0.07 -0.55 8.42 6.63 2ys1A9 LYS 86 HA -0.30 0.12 0.32 -0.75 4.32 3.71 2ys1A9 LYS 86 HB2 -0.24 -0.14 0.10 -0.04 1.87 1.55 2ys1A9 LYS 86 HB3 -0.18 0.07 0.01 -0.04 1.79 1.65 2ys1A9 LYS 86 HG2 -0.31 0.07 0.04 -0.04 1.46 1.22 2ys1A9 LYS 86 HG3 -1.10 -0.03 0.11 -0.04 1.46 0.40 2ys1A9 LYS 86 HD2 -0.35 0.02 0.01 -0.04 1.69 1.32 2ys1A9 LYS 86 HD3 -0.20 -0.05 0.02 -0.04 1.68 1.40 2ys1A9 LYS 86 HE2 -0.08 0.04 0.00 -0.04 2.99 2.90 2ys1A9 LYS 86 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2ys1A9 ASP 87 H 0.01 0.03 -0.22 -0.55 8.40 7.67 2ys1A9 ASP 87 HA -0.01 0.28 0.75 -0.75 4.63 4.88 2ys1A9 ASP 87 HB2 -0.00 0.03 0.12 -0.04 2.71 2.81 2ys1A9 ASP 87 HB3 -0.01 0.01 -0.14 -0.04 2.70 2.52 2ys1A9 LEU 88 H 0.04 0.36 -0.42 -0.55 8.37 7.80 2ys1A9 LEU 88 HA 0.01 0.20 0.86 -0.75 4.35 4.66 2ys1A9 LEU 88 HB2 0.05 -0.11 -0.08 -0.04 1.64 1.46 2ys1A9 LEU 88 HB3 -0.03 0.08 -0.04 -0.04 1.64 1.60 2ys1A9 LEU 88 HG 0.19 -0.27 -0.43 -0.04 1.64 1.09 2ys1A9 LEU 88 HD13 -0.15 0.03 -0.03 -0.04 0.93 0.75 2ys1A9 LEU 88 HD23 0.01 0.11 -0.10 -0.04 0.89 0.86 2ys1A9 ARG 89 H -0.01 0.21 0.09 -0.55 8.46 8.20 2ys1A9 ARG 89 HA 0.02 0.10 0.49 -0.75 4.34 4.19 2ys1A9 ARG 89 HB2 -0.01 0.02 0.09 -0.04 1.90 1.97 2ys1A9 ARG 89 HB3 -0.01 0.00 -0.01 -0.04 1.80 1.75 2ys1A9 ARG 89 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.62 2ys1A9 ARG 89 HG3 0.01 0.05 -0.01 -0.04 1.67 1.68 2ys1A9 ARG 89 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.16 2ys1A9 ARG 89 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.09 2ys1A9 GLN 90 H -0.02 0.08 -0.14 -0.55 8.47 7.84 2ys1A9 GLN 90 HA -0.00 0.44 0.75 -0.75 4.36 4.80 2ys1A9 GLN 90 HB2 -0.00 -0.10 -0.30 -0.04 2.15 1.70 2ys1A9 GLN 90 HB3 0.06 0.10 -0.35 -0.04 2.02 1.79 2ys1A9 GLN 90 HG2 -0.03 -0.07 -0.07 -0.04 2.40 2.20 2ys1A9 GLN 90 HG3 -0.06 -0.05 -0.03 -0.04 2.39 2.21 2ys1A9 GLN 90 HE21 -0.06 -0.02 -0.08 -0.04 6.97 6.77 2ys1A9 GLN 90 HE22 -0.05 -0.01 -0.10 -0.04 7.69 7.49 2ys1A9 ILE 91 H -0.11 0.42 0.13 -0.55 8.25 8.13 2ys1A9 ILE 91 HA -0.25 0.07 0.57 -0.75 4.18 3.81 2ys1A9 ILE 91 HB -0.29 0.05 0.15 -0.04 1.89 1.75 2ys1A9 ILE 91 HG12 -0.41 -0.00 -0.08 -0.04 1.49 0.96 2ys1A9 ILE 91 HG13 -0.14 -0.01 -0.08 -0.04 1.21 0.94 2ys1A9 ILE 91 HG23 -0.51 0.01 -0.23 -0.04 0.93 0.16 2ys1A9 ILE 91 HD13 -0.53 0.02 -0.11 -0.04 0.88 0.22 2ys1A9 GLU 92 H -0.23 0.18 0.21 -0.55 8.60 8.22 2ys1A9 GLU 92 HA -0.33 0.23 0.53 -0.75 4.29 3.96 2ys1A9 GLU 92 HB2 -0.18 -0.14 0.08 -0.04 2.09 1.81 2ys1A9 GLU 92 HB3 -0.20 0.04 -0.14 -0.04 1.99 1.65 2ys1A9 GLU 92 HG2 -0.16 -0.01 -0.19 -0.04 2.34 1.94 2ys1A9 GLU 92 HG3 -0.13 0.10 -0.03 -0.04 2.34 2.23 2ys1A9 LEU 93 H -0.75 0.71 0.35 -0.55 8.37 8.13 2ys1A9 LEU 93 HA -0.44 0.17 0.93 -0.75 4.35 4.25 2ys1A9 LEU 93 HB2 -1.65 0.02 0.16 -0.04 1.64 0.12 2ys1A9 LEU 93 HB3 -0.76 -0.01 -0.04 -0.04 1.64 0.79 2ys1A9 LEU 93 HG -0.72 0.03 -0.32 -0.04 1.64 0.59 2ys1A9 LEU 93 HD13 -0.84 0.00 -0.07 -0.04 0.93 -0.01 2ys1A9 LEU 93 HD23 -1.32 -0.02 -0.17 -0.04 0.89 -0.66 2ys1A9 ALA 94 H -0.20 0.65 0.34 -0.55 8.40 8.64 2ys1A9 ALA 94 HA -0.04 0.19 0.93 -0.75 4.34 4.67 2ys1A9 ALA 94 HB3 -0.04 -0.01 -0.01 -0.04 1.41 1.31 2ys1A9 CYS 95 H 0.11 0.47 0.24 -0.55 8.50 8.76 2ys1A9 CYS 95 HA 0.12 0.21 0.94 -0.75 4.58 5.10 2ys1A9 CYS 95 HB2 0.18 0.05 0.02 -0.04 2.97 3.18 2ys1A9 CYS 95 HB3 0.19 -0.16 0.11 -0.04 2.97 3.07 2ys1A9 ASP 96 H 0.14 0.14 0.17 -0.55 8.40 8.30 2ys1A9 ASP 96 HA 0.10 0.13 0.46 -0.75 4.63 4.56 2ys1A9 ASP 96 HB2 0.10 0.07 0.16 -0.04 2.71 2.99 2ys1A9 ASP 96 HB3 0.09 -0.11 0.21 -0.04 2.70 2.85 2ys1A9 SER 97 H 0.06 0.09 0.11 -0.55 8.46 8.17 2ys1A9 SER 97 HA 0.16 0.24 0.67 -0.75 4.49 4.80 2ys1A9 SER 97 HB2 0.02 -0.02 -0.03 -0.04 3.95 3.88 2ys1A9 SER 97 HB3 -0.03 -0.09 0.11 -0.04 3.93 3.89 2ys1A9 GLN 98 H -0.82 0.27 0.16 -0.55 8.47 7.54 2ys1A9 GLN 98 HA -0.59 0.05 0.38 -0.75 4.36 3.45 2ys1A9 GLN 98 HB2 -0.26 0.08 0.17 -0.04 2.15 2.10 2ys1A9 GLN 98 HB3 -0.14 0.00 0.11 -0.04 2.02 1.96 2ys1A9 GLN 98 HG2 -0.02 0.08 -0.02 -0.04 2.40 2.40 2ys1A9 GLN 98 HG3 -0.08 -0.08 -0.09 -0.04 2.39 2.10 2ys1A9 GLN 98 HE21 -0.00 -0.11 0.02 -0.04 6.97 6.83 2ys1A9 GLN 98 HE22 0.08 0.07 -0.01 -0.04 7.69 7.79 2ys1A9 GLU 99 H -0.12 0.09 -0.28 -0.55 8.60 7.75 2ys1A9 GLU 99 HA -0.05 0.08 0.31 -0.75 4.29 3.87 2ys1A9 GLU 99 HB2 -0.03 -0.07 0.02 -0.04 2.09 1.97 2ys1A9 GLU 99 HB3 -0.03 0.09 0.01 -0.04 1.99 2.01 2ys1A9 GLU 99 HG2 -0.04 -0.10 0.05 -0.04 2.34 2.21 2ys1A9 GLU 99 HG3 -0.01 0.06 0.02 -0.04 2.34 2.36 2ys1A9 ASP 100 H -0.03 0.24 -0.25 -0.55 8.40 7.81 2ys1A9 ASP 100 HA -0.04 0.10 0.47 -0.75 4.63 4.41 2ys1A9 ASP 100 HB2 0.12 -0.01 0.20 -0.04 2.71 2.98 2ys1A9 ASP 100 HB3 0.25 0.05 0.04 -0.04 2.70 3.00 2ys1A9 VAL 101 H 0.04 0.24 -0.01 -0.55 8.24 7.95 2ys1A9 VAL 101 HA 0.20 0.03 0.32 -0.75 4.13 3.92 2ys1A9 VAL 101 HB -0.02 -0.02 0.17 -0.04 2.12 2.20 2ys1A9 VAL 101 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.75 2ys1A9 VAL 101 HG23 0.16 -0.01 -0.08 -0.04 0.95 0.97 2ys1A9 ASP 102 H -0.03 0.57 -0.01 -0.55 8.40 8.38 2ys1A9 ASP 102 HA -0.01 -0.02 0.32 -0.75 4.63 4.17 2ys1A9 ASP 102 HB2 -0.03 -0.02 0.01 -0.04 2.71 2.63 2ys1A9 ASP 102 HB3 -0.04 0.09 0.03 -0.04 2.70 2.74 2ys1A9 SER 103 H -0.06 0.38 -0.31 -0.55 8.46 7.91 2ys1A9 SER 103 HA -0.10 -0.01 0.41 -0.75 4.49 4.04 2ys1A9 SER 103 HB2 -0.15 0.09 0.19 -0.04 3.95 4.03 2ys1A9 SER 103 HB3 -0.34 0.06 0.14 -0.04 3.93 3.74 2ys1A9 TRP 104 H -0.02 0.60 0.03 -0.55 7.97 8.04 2ys1A9 TRP 104 HA -0.19 -0.02 0.35 -0.75 4.62 4.00 2ys1A9 TRP 104 HB2 -0.16 0.09 0.17 -0.04 3.23 3.29 2ys1A9 TRP 104 HB3 -0.19 -0.05 -0.07 -0.04 3.23 2.88 2ys1A9 TRP 104 HD1 -0.00 -0.09 -0.30 -0.04 7.22 6.78 2ys1A9 TRP 104 HE1 -0.01 -0.04 -0.14 -0.04 10.20 9.97 2ys1A9 TRP 104 HE3 -0.38 0.02 0.00 -0.04 7.59 7.19 2ys1A9 TRP 104 HZ2 -0.14 -0.01 -0.24 -0.04 7.44 7.00 2ys1A9 TRP 104 HZ3 -0.23 -0.04 -0.11 -0.04 7.13 6.71 2ys1A9 TRP 104 HH2 -0.19 0.08 -0.24 -0.04 7.19 6.80 2ys1A9 LYS 105 H 0.06 0.71 -0.23 -0.55 8.42 8.40 2ys1A9 LYS 105 HA 0.19 0.02 0.44 -0.75 4.32 4.22 2ys1A9 LYS 105 HB2 -0.00 0.07 0.12 -0.04 1.87 2.02 2ys1A9 LYS 105 HB3 -0.01 -0.02 -0.03 -0.04 1.79 1.69 2ys1A9 LYS 105 HG2 -0.27 -0.04 -0.10 -0.04 1.46 1.01 2ys1A9 LYS 105 HG3 -0.09 0.14 -0.25 -0.04 1.46 1.22 2ys1A9 LYS 105 HD2 -0.04 -0.08 -0.15 -0.04 1.69 1.38 2ys1A9 LYS 105 HD3 -0.02 0.02 -0.09 -0.04 1.68 1.55 2ys1A9 LYS 105 HE2 -0.14 -0.01 -0.10 -0.04 2.99 2.70 2ys1A9 LYS 105 HE3 -0.01 -0.02 -0.11 -0.04 2.99 2.82 2ys1A9 ALA 106 H 0.01 0.75 0.13 -0.55 8.40 8.74 2ys1A9 ALA 106 HA 0.02 -0.02 0.36 -0.75 4.34 3.95 2ys1A9 ALA 106 HB3 -0.02 0.00 0.10 -0.04 1.41 1.45 2ys1A9 SER 107 H -0.04 0.65 -0.36 -0.55 8.46 8.16 2ys1A9 SER 107 HA -0.06 0.01 0.38 -0.75 4.49 4.07 2ys1A9 SER 107 HB2 -0.16 -0.07 -0.07 -0.04 3.95 3.61 2ys1A9 SER 107 HB3 -0.19 0.04 0.04 -0.04 3.93 3.78 2ys1A9 PHE 108 H 0.07 0.47 -0.14 -0.55 8.34 8.18 2ys1A9 PHE 108 HA 0.06 0.01 0.32 -0.75 4.62 4.26 2ys1A9 PHE 108 HB2 0.00 0.25 0.24 -0.04 3.15 3.60 2ys1A9 PHE 108 HB3 0.01 -0.10 -0.03 -0.04 3.06 2.90 2ys1A9 PHE 108 HD2 0.01 0.03 -0.02 -0.04 7.28 7.26 2ys1A9 PHE 108 HE2 0.03 -0.04 -0.10 -0.04 7.38 7.23 2ys1A9 PHE 108 HZ 0.06 -0.05 -0.09 -0.04 7.32 7.20 2ys1A9 LEU 109 H 0.14 0.46 -0.33 -0.55 8.37 8.08 2ys1A9 LEU 109 HA 0.07 -0.20 0.41 -0.75 4.35 3.88 2ys1A9 LEU 109 HB2 0.04 0.29 0.16 -0.04 1.64 2.09 2ys1A9 LEU 109 HB3 0.03 0.01 -0.02 -0.04 1.64 1.61 2ys1A9 LEU 109 HG 0.04 -0.08 0.03 -0.04 1.64 1.58 2ys1A9 LEU 109 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 2ys1A9 LEU 109 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 2ys1A9 ARG 110 H 0.03 0.40 -0.22 -0.55 8.46 8.12 2ys1A9 ARG 110 HA 0.02 -0.00 0.38 -0.75 4.34 3.98 2ys1A9 ARG 110 HB2 -0.01 0.20 0.16 -0.04 1.90 2.22 2ys1A9 ARG 110 HB3 -0.00 -0.06 0.03 -0.04 1.80 1.73 2ys1A9 ARG 110 HG2 -0.00 -0.05 0.05 -0.04 1.67 1.62 2ys1A9 ARG 110 HG3 -0.01 0.15 0.11 -0.04 1.67 1.87 2ys1A9 ARG 110 HD2 -0.04 0.00 0.02 -0.04 3.22 3.17 2ys1A9 ARG 110 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.15 2ys1A9 ALA 111 H 0.06 0.32 -0.29 -0.55 8.40 7.94 2ys1A9 ALA 111 HA 0.04 0.02 0.45 -0.75 4.34 4.09 2ys1A9 ALA 111 HB3 0.09 0.01 -0.01 -0.04 1.41 1.45 2ys1A9 GLY 112 H 0.07 0.14 -0.17 -0.55 8.43 7.92 2ys1A9 GLY 112 HA2 0.04 0.02 0.26 -0.51 4.01 3.82 2ys1A9 GLY 112 HA3 0.04 0.19 0.95 -0.51 4.01 4.68 2ys1A9 VAL 113 H 0.08 0.17 0.10 -0.55 8.24 8.04 2ys1A9 VAL 113 HA 0.01 0.31 0.74 -0.75 4.13 4.43 2ys1A9 VAL 113 HB 0.10 -0.09 -0.19 -0.04 2.12 1.89 2ys1A9 VAL 113 HG13 -0.14 -0.01 -0.07 -0.04 0.97 0.72 2ys1A9 VAL 113 HG23 0.16 0.08 -0.20 -0.04 0.95 0.95