============================================================================= 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 0.514 2.073 13.240 -99.200 -91.000 TRP6 13 1.020 1.472 0.086 14.076 -99.200 -91.000 TYR 29 0.840 2.457 -6.321 8.024 -99.200 -91.000 TRP 30 1.040 5.340 2.893 10.556 -99.200 -91.000 TRP6 30 1.020 3.861 4.540 11.372 -99.200 -91.000 PHE 31 1.000 1.713 -0.839 4.011 -99.200 -91.000 TRP 40 1.040 5.443 -4.184 3.910 -99.200 -91.000 TRP6 40 1.020 5.772 -3.727 1.619 -99.200 -91.000 TYR 41 0.840 10.002 -0.028 7.876 -99.200 -91.000 TYR 51 0.840 10.633 -6.238 -0.887 -99.200 -91.000 PHE 67 1.000 -23.577 -10.076 -4.425 -99.200 -91.000 HIS 72 0.900 -13.975 4.228 3.952 -99.200 -91.000 PHE 74 1.000 -4.598 2.562 -0.901 -99.200 -91.000 PHE 77 1.000 -2.260 -1.111 -12.100 -99.200 -91.000 TYR 85 0.840 4.993 -9.739 -0.824 -99.200 -91.000 TRP 104 1.040 -2.826 6.115 4.027 -99.200 -91.000 TRP6 104 1.020 -0.473 6.004 4.143 -99.200 -91.000 PHE 108 1.000 0.774 5.752 -2.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ys1A12 GLY 1 HA2 0.00 -0.02 0.17 -0.51 4.01 3.65 2ys1A12 GLY 1 HA3 -0.00 -0.15 0.23 -0.51 4.01 3.58 2ys1A12 SER 2 H -0.00 -0.03 0.12 -0.55 8.46 8.01 2ys1A12 SER 2 HA 0.00 0.24 0.90 -0.75 4.49 4.88 2ys1A12 SER 2 HB2 -0.00 -0.09 0.14 -0.04 3.95 3.96 2ys1A12 SER 2 HB3 -0.00 0.00 -0.01 -0.04 3.93 3.88 2ys1A12 SER 3 H -0.00 -0.06 0.15 -0.55 8.46 8.01 2ys1A12 SER 3 HA -0.00 0.10 0.53 -0.75 4.49 4.37 2ys1A12 SER 3 HB2 -0.00 -0.02 0.11 -0.04 3.95 4.00 2ys1A12 SER 3 HB3 -0.00 0.00 0.04 -0.04 3.93 3.94 2ys1A12 GLY 4 H 0.00 0.15 0.05 -0.55 8.43 8.08 2ys1A12 GLY 4 HA2 -0.00 -0.03 0.51 -0.51 4.01 3.98 2ys1A12 GLY 4 HA3 0.00 0.18 0.27 -0.51 4.01 3.95 2ys1A12 SER 5 H 0.00 0.11 0.10 -0.55 8.46 8.12 2ys1A12 SER 5 HA 0.00 0.07 0.42 -0.75 4.49 4.23 2ys1A12 SER 5 HB2 0.00 -0.00 0.10 -0.04 3.95 4.01 2ys1A12 SER 5 HB3 0.00 -0.04 0.14 -0.04 3.93 3.99 2ys1A12 SER 6 H 0.00 -0.01 -0.07 -0.55 8.46 7.84 2ys1A12 SER 6 HA 0.00 -0.02 0.39 -0.75 4.49 4.11 2ys1A12 SER 6 HB2 -0.00 -0.05 0.08 -0.04 3.95 3.94 2ys1A12 SER 6 HB3 -0.00 0.04 0.00 -0.04 3.93 3.93 2ys1A12 GLY 7 H 0.00 0.06 0.10 -0.55 8.43 8.05 2ys1A12 GLY 7 HA2 0.00 0.14 0.59 -0.51 4.01 4.23 2ys1A12 GLY 7 HA3 0.01 0.02 0.33 -0.51 4.01 3.85 2ys1A12 VAL 8 H 0.01 0.10 0.15 -0.55 8.24 7.95 2ys1A12 VAL 8 HA 0.01 -0.04 0.43 -0.75 4.13 3.77 2ys1A12 VAL 8 HB 0.01 -0.00 -0.05 -0.04 2.12 2.04 2ys1A12 VAL 8 HG13 0.00 0.03 -0.09 -0.04 0.97 0.88 2ys1A12 VAL 8 HG23 0.03 0.00 0.06 -0.04 0.95 1.01 2ys1A12 ILE 9 H -0.03 0.55 0.46 -0.55 8.25 8.69 2ys1A12 ILE 9 HA -0.05 0.21 0.92 -0.75 4.18 4.50 2ys1A12 ILE 9 HB -0.07 0.01 -0.09 -0.04 1.89 1.70 2ys1A12 ILE 9 HG12 -0.02 0.09 -0.09 -0.04 1.49 1.42 2ys1A12 ILE 9 HG13 -0.02 -0.21 -0.12 -0.04 1.21 0.82 2ys1A12 ILE 9 HG23 -0.07 -0.01 -0.02 -0.04 0.93 0.78 2ys1A12 ILE 9 HD13 -0.02 0.01 -0.29 -0.04 0.88 0.55 2ys1A12 ARG 10 H -0.08 0.42 0.27 -0.55 8.46 8.53 2ys1A12 ARG 10 HA -0.22 0.06 0.51 -0.75 4.34 3.94 2ys1A12 ARG 10 HB2 -0.31 0.19 -0.10 -0.04 1.90 1.65 2ys1A12 ARG 10 HB3 -0.32 -0.07 -0.06 -0.04 1.80 1.31 2ys1A12 ARG 10 HG2 -1.47 -0.05 -0.12 -0.04 1.67 -0.02 2ys1A12 ARG 10 HG3 -1.03 0.06 -0.12 -0.04 1.67 0.54 2ys1A12 ARG 10 HD2 -0.40 0.07 0.03 -0.04 3.22 2.88 2ys1A12 ARG 10 HD3 -0.72 -0.06 -0.05 -0.04 3.22 2.34 2ys1A12 ARG 11 H -0.27 0.23 0.20 -0.55 8.46 8.07 2ys1A12 ARG 11 HA -0.18 0.28 1.02 -0.75 4.34 4.70 2ys1A12 ARG 11 HB2 0.04 -0.02 0.02 -0.04 1.90 1.90 2ys1A12 ARG 11 HB3 -0.48 -0.00 0.09 -0.04 1.80 1.37 2ys1A12 ARG 11 HG2 -0.06 0.10 -0.10 -0.04 1.67 1.56 2ys1A12 ARG 11 HG3 0.01 -0.06 -0.29 -0.04 1.67 1.30 2ys1A12 ARG 11 HD2 0.41 0.02 -0.02 -0.04 3.22 3.59 2ys1A12 ARG 11 HD3 0.14 -0.01 -0.05 -0.04 3.22 3.26 2ys1A12 GLY 12 H -0.93 0.41 0.23 -0.55 8.43 7.59 2ys1A12 GLY 12 HA2 0.25 -0.04 0.40 -0.51 4.01 4.11 2ys1A12 GLY 12 HA3 0.25 0.14 0.58 -0.51 4.01 4.47 2ys1A12 TRP 13 H 0.89 0.10 0.19 -0.55 7.97 8.60 2ys1A12 TRP 13 HA 0.40 0.19 0.80 -0.75 4.62 5.26 2ys1A12 TRP 13 HB2 0.28 -0.04 0.18 -0.04 3.23 3.61 2ys1A12 TRP 13 HB3 0.28 0.07 0.09 -0.04 3.23 3.63 2ys1A12 TRP 13 HD1 0.63 -0.04 0.12 -0.04 7.22 7.89 2ys1A12 TRP 13 HE1 0.04 0.01 0.01 -0.04 10.20 10.22 2ys1A12 TRP 13 HE3 0.21 0.04 -0.12 -0.04 7.59 7.68 2ys1A12 TRP 13 HZ2 -0.15 -0.13 0.07 -0.04 7.44 7.20 2ys1A12 TRP 13 HZ3 0.07 0.15 0.01 -0.04 7.13 7.33 2ys1A12 TRP 13 HH2 0.00 -0.07 0.11 -0.04 7.19 7.19 2ys1A12 LEU 14 H 0.42 0.56 0.48 -0.55 8.37 9.30 2ys1A12 LEU 14 HA 0.13 0.22 0.97 -0.75 4.35 4.92 2ys1A12 LEU 14 HB2 -0.20 -0.03 0.08 -0.04 1.64 1.45 2ys1A12 LEU 14 HB3 -0.40 -0.09 0.14 -0.04 1.64 1.25 2ys1A12 LEU 14 HG -0.28 0.07 -0.27 -0.04 1.64 1.11 2ys1A12 LEU 14 HD13 -1.41 -0.01 -0.08 -0.04 0.93 -0.61 2ys1A12 LEU 14 HD23 -0.30 0.04 -0.02 -0.04 0.89 0.57 2ys1A12 THR 15 H -0.09 0.34 0.21 -0.55 8.28 8.19 2ys1A12 THR 15 HA 0.13 0.29 0.84 -0.75 4.39 4.90 2ys1A12 THR 15 HB 0.00 -0.07 0.04 -0.04 4.32 4.25 2ys1A12 THR 15 HG23 0.04 -0.01 -0.25 -0.04 1.22 0.96 2ys1A12 ILE 16 H 0.09 0.77 0.20 -0.55 8.25 8.77 2ys1A12 ILE 16 HA -0.21 0.32 0.77 -0.75 4.18 4.30 2ys1A12 ILE 16 HB -0.07 0.06 0.25 -0.04 1.89 2.10 2ys1A12 ILE 16 HG12 -0.19 0.04 -0.02 -0.04 1.49 1.28 2ys1A12 ILE 16 HG13 0.08 0.04 0.00 -0.04 1.21 1.29 2ys1A12 ILE 16 HG23 -0.27 -0.05 0.00 -0.04 0.93 0.58 2ys1A12 ILE 16 HD13 -0.64 -0.01 -0.04 -0.04 0.88 0.15 2ys1A12 ASN 17 H -0.16 0.23 0.08 -0.55 8.53 8.14 2ys1A12 ASN 17 HA -0.05 0.10 0.29 -0.75 4.76 4.34 2ys1A12 ASN 17 HB2 -0.12 -0.10 0.01 -0.04 2.88 2.62 2ys1A12 ASN 17 HB3 -0.07 0.05 -0.11 -0.04 2.79 2.62 2ys1A12 ASN 17 HD21 -0.07 -0.00 -0.10 -0.04 7.03 6.81 2ys1A12 ASN 17 HD22 -0.04 -0.01 -0.08 -0.04 7.74 7.57 2ys1A12 ASN 18 H -0.15 -0.01 -0.10 -0.55 8.53 7.72 2ys1A12 ASN 18 HA -0.09 0.06 0.33 -0.75 4.76 4.31 2ys1A12 ASN 18 HB2 -0.15 -0.16 0.27 -0.04 2.88 2.80 2ys1A12 ASN 18 HB3 -0.19 -0.11 0.21 -0.04 2.79 2.66 2ys1A12 ASN 18 HD21 -0.10 0.44 0.29 -0.04 7.03 7.61 2ys1A12 ASN 18 HD22 -0.07 -0.16 0.04 -0.04 7.74 7.50 2ys1A12 ILE 19 H -0.17 -0.04 -0.08 -0.55 8.25 7.41 2ys1A12 ILE 19 HA -0.11 -0.05 0.37 -0.75 4.18 3.64 2ys1A12 ILE 19 HB -0.12 0.07 0.11 -0.04 1.89 1.90 2ys1A12 ILE 19 HG12 -0.29 -0.01 0.05 -0.04 1.49 1.20 2ys1A12 ILE 19 HG13 -0.34 -0.09 0.08 -0.04 1.21 0.82 2ys1A12 ILE 19 HG23 -0.05 0.00 -0.11 -0.04 0.93 0.74 2ys1A12 ILE 19 HD13 -0.44 0.01 0.01 -0.04 0.88 0.42 2ys1A12 SER 20 H -0.04 0.14 0.26 -0.55 8.46 8.28 2ys1A12 SER 20 HA -0.01 0.06 0.61 -0.75 4.49 4.40 2ys1A12 SER 20 HB2 -0.01 -0.04 0.05 -0.04 3.95 3.91 2ys1A12 SER 20 HB3 -0.03 0.31 -0.22 -0.04 3.93 3.95 2ys1A12 LEU 21 H 0.00 0.20 0.13 -0.55 8.37 8.15 2ys1A12 LEU 21 HA 0.00 0.23 0.93 -0.75 4.35 4.76 2ys1A12 LEU 21 HB2 0.02 -0.11 0.07 -0.04 1.64 1.58 2ys1A12 LEU 21 HB3 0.01 -0.08 0.04 -0.04 1.64 1.57 2ys1A12 LEU 21 HG 0.01 0.10 -0.28 -0.04 1.64 1.43 2ys1A12 LEU 21 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 2ys1A12 LEU 21 HD23 0.02 0.02 0.06 -0.04 0.89 0.94 2ys1A12 MET 22 H 0.01 0.15 0.12 -0.55 8.47 8.20 2ys1A12 MET 22 HA 0.00 0.10 0.32 -0.75 4.52 4.18 2ys1A12 MET 22 HB2 0.01 -0.10 0.14 -0.04 2.15 2.15 2ys1A12 MET 22 HB3 0.00 0.07 0.01 -0.04 2.03 2.08 2ys1A12 MET 22 HG2 0.00 0.04 0.06 -0.04 2.63 2.70 2ys1A12 MET 22 HG3 0.00 -0.04 0.12 -0.04 2.56 2.60 2ys1A12 MET 22 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 2ys1A12 LYS 23 H 0.01 -0.05 -0.20 -0.55 8.42 7.63 2ys1A12 LYS 23 HA 0.01 0.10 0.42 -0.75 4.32 4.10 2ys1A12 LYS 23 HB2 0.01 -0.18 0.06 -0.04 1.87 1.72 2ys1A12 LYS 23 HB3 0.01 0.10 -0.06 -0.04 1.79 1.80 2ys1A12 LYS 23 HG2 0.01 0.04 0.00 -0.04 1.46 1.47 2ys1A12 LYS 23 HG3 0.01 -0.06 0.03 -0.04 1.46 1.40 2ys1A12 LYS 23 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2ys1A12 LYS 23 HD3 0.01 0.05 -0.03 -0.04 1.68 1.67 2ys1A12 LYS 23 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 2ys1A12 LYS 23 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 2ys1A12 GLY 24 H 0.01 -0.14 -0.14 -0.55 8.43 7.62 2ys1A12 GLY 24 HA2 0.01 -0.11 0.32 -0.51 4.01 3.72 2ys1A12 GLY 24 HA3 0.01 0.29 0.84 -0.51 4.01 4.64 2ys1A12 GLY 25 H 0.02 0.02 0.06 -0.55 8.43 7.98 2ys1A12 GLY 25 HA2 0.02 0.23 0.80 -0.51 4.01 4.55 2ys1A12 GLY 25 HA3 0.02 -0.03 0.38 -0.51 4.01 3.87 2ys1A12 SER 26 H 0.03 0.20 0.19 -0.55 8.46 8.33 2ys1A12 SER 26 HA 0.03 0.15 0.65 -0.75 4.49 4.57 2ys1A12 SER 26 HB2 0.01 0.02 0.02 -0.04 3.95 3.96 2ys1A12 SER 26 HB3 0.03 -0.08 0.12 -0.04 3.93 3.96 2ys1A12 LYS 27 H 0.06 0.16 0.12 -0.55 8.42 8.21 2ys1A12 LYS 27 HA 0.19 0.25 0.90 -0.75 4.32 4.91 2ys1A12 LYS 27 HB2 0.05 -0.08 -0.05 -0.04 1.87 1.75 2ys1A12 LYS 27 HB3 0.07 -0.01 0.20 -0.04 1.79 2.01 2ys1A12 LYS 27 HG2 0.00 0.34 0.02 -0.04 1.46 1.78 2ys1A12 LYS 27 HG3 0.05 -0.02 -0.08 -0.04 1.46 1.36 2ys1A12 LYS 27 HD2 0.04 -0.19 -0.65 -0.04 1.69 0.85 2ys1A12 LYS 27 HD3 0.03 -0.05 -0.15 -0.04 1.68 1.47 2ys1A12 LYS 27 HE2 0.01 0.15 0.04 -0.04 2.99 3.15 2ys1A12 LYS 27 HE3 0.01 -0.12 -0.14 -0.04 2.99 2.70 2ys1A12 GLU 28 H 0.08 -0.01 -0.02 -0.55 8.60 8.10 2ys1A12 GLU 28 HA 0.25 0.33 0.80 -0.75 4.29 4.92 2ys1A12 GLU 28 HB2 0.18 -0.00 0.11 -0.04 2.09 2.33 2ys1A12 GLU 28 HB3 0.12 -0.06 0.13 -0.04 1.99 2.14 2ys1A12 GLU 28 HG2 0.64 0.05 0.03 -0.04 2.34 3.03 2ys1A12 GLU 28 HG3 0.32 -0.04 -0.01 -0.04 2.34 2.57 2ys1A12 TYR 29 H 0.46 0.49 0.38 -0.55 8.29 9.07 2ys1A12 TYR 29 HA 0.21 0.27 0.65 -0.75 4.56 4.94 2ys1A12 TYR 29 HB2 0.23 -0.05 -0.15 -0.04 3.06 3.05 2ys1A12 TYR 29 HB3 -0.04 -0.07 -0.08 -0.04 2.98 2.75 2ys1A12 TYR 29 HD2 0.14 0.01 -0.47 -0.04 7.15 6.79 2ys1A12 TYR 29 HE2 0.10 -0.04 -0.09 -0.04 6.85 6.78 2ys1A12 TRP 30 H 0.22 0.77 0.18 -0.55 7.97 8.60 2ys1A12 TRP 30 HA -0.38 0.10 0.83 -0.75 4.62 4.42 2ys1A12 TRP 30 HB2 -1.38 -0.13 -0.38 -0.04 3.23 1.30 2ys1A12 TRP 30 HB3 -0.30 0.11 0.00 -0.04 3.23 2.99 2ys1A12 TRP 30 HD1 -0.22 -0.07 -0.01 -0.04 7.22 6.89 2ys1A12 TRP 30 HE1 -0.17 0.04 -0.07 -0.04 10.20 9.95 2ys1A12 TRP 30 HE3 -1.99 -0.01 -0.14 -0.04 7.59 5.41 2ys1A12 TRP 30 HZ2 -0.01 0.04 -0.03 -0.04 7.44 7.40 2ys1A12 TRP 30 HZ3 0.37 -0.04 -0.01 -0.04 7.13 7.41 2ys1A12 TRP 30 HH2 0.11 0.04 -0.09 -0.04 7.19 7.21 2ys1A12 PHE 31 H 0.10 0.33 0.18 -0.55 8.34 8.40 2ys1A12 PHE 31 HA 0.09 0.13 0.69 -0.75 4.62 4.77 2ys1A12 PHE 31 HB2 -0.27 0.10 0.13 -0.04 3.15 3.06 2ys1A12 PHE 31 HB3 -0.15 0.01 -0.09 -0.04 3.06 2.79 2ys1A12 PHE 31 HD2 0.02 0.03 -0.15 -0.04 7.28 7.13 2ys1A12 PHE 31 HE2 -0.31 0.02 -0.15 -0.04 7.38 6.90 2ys1A12 PHE 31 HZ -0.76 0.01 -0.11 -0.04 7.32 6.41 2ys1A12 VAL 32 H 0.11 0.67 0.31 -0.55 8.24 8.79 2ys1A12 VAL 32 HA -0.11 0.17 1.10 -0.75 4.13 4.54 2ys1A12 VAL 32 HB 0.14 0.04 0.26 -0.04 2.12 2.51 2ys1A12 VAL 32 HG13 0.06 0.01 -0.07 -0.04 0.97 0.92 2ys1A12 VAL 32 HG23 -0.12 0.02 -0.14 -0.04 0.95 0.68 2ys1A12 LEU 33 H 0.16 0.46 0.20 -0.55 8.37 8.64 2ys1A12 LEU 33 HA 0.08 0.03 0.61 -0.75 4.35 4.32 2ys1A12 LEU 33 HB2 0.08 -0.04 0.01 -0.04 1.64 1.66 2ys1A12 LEU 33 HB3 0.05 0.03 0.17 -0.04 1.64 1.85 2ys1A12 LEU 33 HG -0.09 0.07 -0.35 -0.04 1.64 1.23 2ys1A12 LEU 33 HD13 -0.43 0.00 -0.11 -0.04 0.93 0.35 2ys1A12 LEU 33 HD23 -0.32 0.00 -0.30 -0.04 0.89 0.23 2ys1A12 THR 34 H 0.05 0.33 0.15 -0.55 8.28 8.26 2ys1A12 THR 34 HA 0.00 0.03 0.93 -0.75 4.39 4.60 2ys1A12 THR 34 HB 0.02 -0.04 0.06 -0.04 4.32 4.31 2ys1A12 THR 34 HG23 0.04 0.03 -0.24 -0.04 1.22 1.00 2ys1A12 ALA 35 H 0.01 0.24 0.03 -0.55 8.40 8.13 2ys1A12 ALA 35 HA 0.02 0.14 0.35 -0.75 4.34 4.09 2ys1A12 ALA 35 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 2ys1A12 GLU 36 H 0.02 -0.11 -0.50 -0.55 8.60 7.47 2ys1A12 GLU 36 HA 0.02 0.17 0.62 -0.75 4.29 4.34 2ys1A12 GLU 36 HB2 0.02 -0.08 0.09 -0.04 2.09 2.08 2ys1A12 GLU 36 HB3 0.01 0.01 -0.04 -0.04 1.99 1.93 2ys1A12 GLU 36 HG2 0.01 0.05 -0.01 -0.04 2.34 2.35 2ys1A12 GLU 36 HG3 0.01 -0.01 -0.05 -0.04 2.34 2.25 2ys1A12 SER 37 H 0.03 0.10 0.07 -0.55 8.46 8.11 2ys1A12 SER 37 HA 0.07 0.10 0.53 -0.75 4.49 4.44 2ys1A12 SER 37 HB2 0.00 -0.08 -0.22 -0.04 3.95 3.61 2ys1A12 SER 37 HB3 0.04 0.15 -0.35 -0.04 3.93 3.73 2ys1A12 LEU 38 H 0.14 0.67 0.28 -0.55 8.37 8.91 2ys1A12 LEU 38 HA 0.15 0.18 0.95 -0.75 4.35 4.87 2ys1A12 LEU 38 HB2 0.22 -0.04 0.00 -0.04 1.64 1.79 2ys1A12 LEU 38 HB3 0.29 0.13 0.11 -0.04 1.64 2.14 2ys1A12 LEU 38 HG 0.53 -0.03 -0.45 -0.04 1.64 1.65 2ys1A12 LEU 38 HD13 0.34 -0.01 -0.26 -0.04 0.93 0.95 2ys1A12 LEU 38 HD23 0.43 0.00 -0.11 -0.04 0.89 1.17 2ys1A12 SER 39 H 0.15 0.43 0.28 -0.55 8.46 8.77 2ys1A12 SER 39 HA -0.29 0.23 1.07 -0.75 4.49 4.74 2ys1A12 SER 39 HB2 0.04 0.00 0.04 -0.04 3.95 3.99 2ys1A12 SER 39 HB3 -0.55 0.08 0.02 -0.04 3.93 3.44 2ys1A12 TRP 40 H -1.11 0.38 0.29 -0.55 7.97 6.99 2ys1A12 TRP 40 HA -0.25 0.37 1.03 -0.75 4.62 5.02 2ys1A12 TRP 40 HB2 -0.80 -0.01 -0.14 -0.04 3.23 2.23 2ys1A12 TRP 40 HB3 -2.02 -0.02 -0.15 -0.04 3.23 1.01 2ys1A12 TRP 40 HD1 -0.51 0.01 -0.19 -0.04 7.22 6.49 2ys1A12 TRP 40 HE1 -0.22 0.01 -0.07 -0.04 10.20 9.87 2ys1A12 TRP 40 HE3 -0.14 -0.09 -0.20 -0.04 7.59 7.12 2ys1A12 TRP 40 HZ2 0.16 -0.02 -0.09 -0.04 7.44 7.45 2ys1A12 TRP 40 HZ3 0.13 0.10 -0.09 -0.04 7.13 7.23 2ys1A12 TRP 40 HH2 0.19 0.05 -0.16 -0.04 7.19 7.22 2ys1A12 TYR 41 H 0.39 0.55 0.27 -0.55 8.29 8.95 2ys1A12 TYR 41 HA 0.06 0.13 0.96 -0.75 4.56 4.96 2ys1A12 TYR 41 HB2 0.16 0.21 0.06 -0.04 3.06 3.44 2ys1A12 TYR 41 HB3 0.04 -0.14 0.01 -0.04 2.98 2.85 2ys1A12 TYR 41 HD2 0.05 0.07 -0.21 -0.04 7.15 7.02 2ys1A12 TYR 41 HE2 -0.03 0.09 -0.15 -0.04 6.85 6.72 2ys1A12 LYS 42 H 0.21 0.29 0.17 -0.55 8.42 8.54 2ys1A12 LYS 42 HA 0.09 0.12 0.44 -0.75 4.32 4.22 2ys1A12 LYS 42 HB2 0.10 -0.19 0.20 -0.04 1.87 1.94 2ys1A12 LYS 42 HB3 0.08 0.04 0.06 -0.04 1.79 1.93 2ys1A12 LYS 42 HG2 0.13 0.04 0.08 -0.04 1.46 1.66 2ys1A12 LYS 42 HG3 0.15 0.11 0.17 -0.04 1.46 1.84 2ys1A12 LYS 42 HD2 0.08 0.09 0.05 -0.04 1.69 1.88 2ys1A12 LYS 42 HD3 0.08 -0.13 0.09 -0.04 1.68 1.68 2ys1A12 LYS 42 HE2 0.06 -0.03 0.02 -0.04 2.99 3.01 2ys1A12 LYS 42 HE3 0.07 0.03 0.02 -0.04 2.99 3.08 2ys1A12 ASP 43 H 0.06 -0.04 -0.02 -0.55 8.40 7.85 2ys1A12 ASP 43 HA 0.01 0.33 0.87 -0.75 4.63 5.09 2ys1A12 ASP 43 HB2 0.03 -0.08 0.06 -0.04 2.71 2.67 2ys1A12 ASP 43 HB3 0.16 -0.12 0.19 -0.04 2.70 2.89 2ys1A12 GLU 44 H -0.02 0.21 0.13 -0.55 8.60 8.38 2ys1A12 GLU 44 HA -2.68 0.20 0.57 -0.75 4.29 1.62 2ys1A12 GLU 44 HB2 -1.85 0.02 0.05 -0.04 2.09 0.26 2ys1A12 GLU 44 HB3 -0.10 -0.01 0.10 -0.04 1.99 1.94 2ys1A12 GLU 44 HG2 -0.48 0.02 -0.25 -0.04 2.34 1.59 2ys1A12 GLU 44 HG3 -1.36 0.04 0.07 -0.04 2.34 1.05 2ys1A12 GLU 45 H -0.24 -0.04 -0.20 -0.55 8.60 7.57 2ys1A12 GLU 45 HA -0.21 0.21 0.45 -0.75 4.29 3.98 2ys1A12 GLU 45 HB2 -0.07 -0.12 -0.02 -0.04 2.09 1.84 2ys1A12 GLU 45 HB3 -0.08 0.10 -0.00 -0.04 1.99 1.97 2ys1A12 GLU 45 HG2 -0.10 0.07 -0.04 -0.04 2.34 2.24 2ys1A12 GLU 45 HG3 -0.05 -0.08 -0.00 -0.04 2.34 2.17 2ys1A12 GLU 46 H -0.29 0.05 -0.68 -0.55 8.60 7.14 2ys1A12 GLU 46 HA -0.15 -0.04 0.12 -0.75 4.29 3.47 2ys1A12 GLU 46 HB2 -0.21 0.21 -0.08 -0.04 2.09 1.98 2ys1A12 GLU 46 HB3 -0.41 -0.02 0.04 -0.04 1.99 1.56 2ys1A12 GLU 46 HG2 -0.84 -0.01 -0.10 -0.04 2.34 1.35 2ys1A12 GLU 46 HG3 -0.39 0.01 -0.34 -0.04 2.34 1.58 2ys1A12 LYS 47 H -0.00 -0.11 -0.20 -0.55 8.42 7.55 2ys1A12 LYS 47 HA 0.00 0.26 0.56 -0.75 4.32 4.38 2ys1A12 LYS 47 HB2 0.03 -0.15 0.09 -0.04 1.87 1.79 2ys1A12 LYS 47 HB3 0.02 0.08 -0.03 -0.04 1.79 1.81 2ys1A12 LYS 47 HG2 -0.03 -0.15 -0.21 -0.04 1.46 1.03 2ys1A12 LYS 47 HG3 0.00 0.01 -0.04 -0.04 1.46 1.38 2ys1A12 LYS 47 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 2ys1A12 LYS 47 HD3 -0.02 0.16 -0.16 -0.04 1.68 1.61 2ys1A12 LYS 47 HE2 -0.02 0.06 -0.04 -0.04 2.99 2.95 2ys1A12 LYS 47 HE3 -0.03 -0.08 -0.06 -0.04 2.99 2.78 2ys1A12 GLU 48 H 0.08 -0.05 0.00 -0.55 8.60 8.08 2ys1A12 GLU 48 HA 0.05 0.26 0.94 -0.75 4.29 4.79 2ys1A12 GLU 48 HB2 0.06 -0.13 0.16 -0.04 2.09 2.14 2ys1A12 GLU 48 HB3 0.05 0.13 0.04 -0.04 1.99 2.16 2ys1A12 GLU 48 HG2 0.03 0.10 -0.01 -0.04 2.34 2.42 2ys1A12 GLU 48 HG3 0.04 -0.07 -0.20 -0.04 2.34 2.07 2ys1A12 LYS 49 H 0.08 0.24 -0.04 -0.55 8.42 8.14 2ys1A12 LYS 49 HA -0.14 -0.04 0.35 -0.75 4.32 3.73 2ys1A12 LYS 49 HB2 0.10 0.05 0.01 -0.04 1.87 1.99 2ys1A12 LYS 49 HB3 -0.10 0.05 -0.05 -0.04 1.79 1.64 2ys1A12 LYS 49 HG2 -0.43 -0.01 -0.25 -0.04 1.46 0.72 2ys1A12 LYS 49 HG3 -1.11 -0.03 -0.04 -0.04 1.46 0.24 2ys1A12 LYS 49 HD2 -0.10 0.00 -0.12 -0.04 1.69 1.43 2ys1A12 LYS 49 HD3 0.17 0.04 -0.08 -0.04 1.68 1.77 2ys1A12 LYS 49 HE2 -0.11 0.02 -0.09 -0.04 2.99 2.77 2ys1A12 LYS 49 HE3 -0.24 -0.05 -0.14 -0.04 2.99 2.52 2ys1A12 LYS 50 H -0.60 0.23 0.30 -0.55 8.42 7.80 2ys1A12 LYS 50 HA -0.07 0.17 0.83 -0.75 4.32 4.50 2ys1A12 LYS 50 HB2 -0.48 0.29 0.26 -0.04 1.87 1.90 2ys1A12 LYS 50 HB3 -0.02 -0.02 0.01 -0.04 1.79 1.72 2ys1A12 LYS 50 HG2 0.10 -0.04 -0.00 -0.04 1.46 1.48 2ys1A12 LYS 50 HG3 0.39 -0.03 -0.10 -0.04 1.46 1.68 2ys1A12 LYS 50 HD2 0.24 -0.01 -0.01 -0.04 1.69 1.87 2ys1A12 LYS 50 HD3 0.10 0.07 0.05 -0.04 1.68 1.87 2ys1A12 LYS 50 HE2 0.15 0.01 0.00 -0.04 2.99 3.12 2ys1A12 LYS 50 HE3 0.19 -0.05 0.01 -0.04 2.99 3.10 2ys1A12 TYR 51 H -0.95 0.26 0.26 -0.55 8.29 7.30 2ys1A12 TYR 51 HA -0.41 0.08 0.43 -0.75 4.56 3.90 2ys1A12 TYR 51 HB2 -0.19 0.20 -0.11 -0.04 3.06 2.91 2ys1A12 TYR 51 HB3 -0.61 -0.08 -0.09 -0.04 2.98 2.17 2ys1A12 TYR 51 HD2 -0.22 -0.03 -0.17 -0.04 7.15 6.68 2ys1A12 TYR 51 HE2 -0.05 0.00 0.06 -0.04 6.85 6.82 2ys1A12 MET 52 H -1.14 0.19 0.15 -0.55 8.47 7.12 2ys1A12 MET 52 HA -0.47 0.13 0.95 -0.75 4.52 4.37 2ys1A12 MET 52 HB2 -0.32 -0.02 -0.07 -0.04 2.15 1.70 2ys1A12 MET 52 HB3 -0.42 0.00 0.04 -0.04 2.03 1.62 2ys1A12 MET 52 HG2 -0.11 0.00 -0.24 -0.04 2.63 2.24 2ys1A12 MET 52 HG3 -0.12 -0.01 -0.16 -0.04 2.56 2.22 2ys1A12 MET 52 HE3 -0.09 0.00 -0.13 -0.04 2.10 1.84 2ys1A12 LEU 53 H -0.03 0.53 0.16 -0.55 8.37 8.49 2ys1A12 LEU 53 HA 0.16 0.18 0.89 -0.75 4.35 4.83 2ys1A12 LEU 53 HB2 0.57 -0.10 -0.15 -0.04 1.64 1.92 2ys1A12 LEU 53 HB3 0.39 0.01 0.10 -0.04 1.64 2.10 2ys1A12 LEU 53 HG 0.21 0.07 0.00 -0.04 1.64 1.89 2ys1A12 LEU 53 HD13 0.35 0.03 0.03 -0.04 0.93 1.29 2ys1A12 LEU 53 HD23 0.28 -0.03 -0.10 -0.04 0.89 1.00 2ys1A12 PRO 54 HA 0.06 0.14 0.52 -0.51 4.44 4.65 2ys1A12 PRO 54 HB2 0.05 -0.18 0.12 -0.04 2.28 2.23 2ys1A12 PRO 54 HB3 0.03 0.11 0.13 -0.04 2.02 2.25 2ys1A12 PRO 54 HG2 0.07 -0.03 0.01 -0.04 2.03 2.04 2ys1A12 PRO 54 HG3 0.05 0.09 0.06 -0.04 2.03 2.19 2ys1A12 PRO 54 HD2 0.14 0.15 0.22 -0.04 3.68 4.15 2ys1A12 PRO 54 HD3 0.06 0.17 0.12 -0.04 3.65 3.96 2ys1A12 LEU 55 H 0.07 0.29 0.16 -0.55 8.37 8.34 2ys1A12 LEU 55 HA 0.11 0.17 0.80 -0.75 4.35 4.67 2ys1A12 LEU 55 HB2 0.10 0.16 0.01 -0.04 1.64 1.87 2ys1A12 LEU 55 HB3 0.20 -0.02 0.03 -0.04 1.64 1.81 2ys1A12 LEU 55 HG 0.10 -0.03 -0.10 -0.04 1.64 1.57 2ys1A12 LEU 55 HD13 0.10 0.04 -0.18 -0.04 0.93 0.84 2ys1A12 LEU 55 HD23 0.25 0.03 -0.26 -0.04 0.89 0.87 2ys1A12 ASP 56 H 0.05 -0.05 -0.09 -0.55 8.40 7.75 2ys1A12 ASP 56 HA 0.02 0.36 0.95 -0.75 4.63 5.21 2ys1A12 ASP 56 HB2 0.03 -0.10 0.11 -0.04 2.71 2.71 2ys1A12 ASP 56 HB3 0.02 0.03 -0.01 -0.04 2.70 2.70 2ys1A12 ASN 57 H 0.03 -0.03 -0.03 -0.55 8.53 7.95 2ys1A12 ASN 57 HA 0.01 0.25 0.76 -0.75 4.76 5.02 2ys1A12 ASN 57 HB2 0.03 0.04 0.08 -0.04 2.88 2.99 2ys1A12 ASN 57 HB3 0.03 -0.01 0.08 -0.04 2.79 2.84 2ys1A12 ASN 57 HD21 0.02 0.02 -0.06 -0.04 7.03 6.97 2ys1A12 ASN 57 HD22 0.02 0.01 -0.06 -0.04 7.74 7.68 2ys1A12 LEU 58 H -0.03 0.19 -0.67 -0.55 8.37 7.32 2ys1A12 LEU 58 HA -0.13 0.29 0.92 -0.75 4.35 4.67 2ys1A12 LEU 58 HB2 -0.05 0.01 -0.14 -0.04 1.64 1.42 2ys1A12 LEU 58 HB3 -0.12 -0.06 0.02 -0.04 1.64 1.44 2ys1A12 LEU 58 HG 0.04 -0.18 -0.35 -0.04 1.64 1.11 2ys1A12 LEU 58 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.93 2ys1A12 LEU 58 HD23 0.03 0.07 -0.20 -0.04 0.89 0.75 2ys1A12 LYS 59 H -0.39 0.24 0.23 -0.55 8.42 7.94 2ys1A12 LYS 59 HA -0.31 0.09 0.49 -0.75 4.32 3.84 2ys1A12 LYS 59 HB2 -0.51 0.14 -0.32 -0.04 1.87 1.14 2ys1A12 LYS 59 HB3 -2.06 -0.07 -0.17 -0.04 1.79 -0.56 2ys1A12 LYS 59 HG2 -0.04 -0.04 -0.09 -0.04 1.46 1.25 2ys1A12 LYS 59 HG3 -0.22 0.02 -0.00 -0.04 1.46 1.21 2ys1A12 LYS 59 HD2 -0.14 0.02 0.16 -0.04 1.69 1.69 2ys1A12 LYS 59 HD3 -0.08 0.04 0.06 -0.04 1.68 1.65 2ys1A12 LYS 59 HE2 0.04 -0.05 0.02 -0.04 2.99 2.95 2ys1A12 LYS 59 HE3 -0.01 0.01 0.06 -0.04 2.99 3.01 2ys1A12 ILE 60 H -0.22 0.23 0.16 -0.55 8.25 7.88 2ys1A12 ILE 60 HA -0.09 0.31 1.09 -0.75 4.18 4.73 2ys1A12 ILE 60 HB -0.14 0.01 0.09 -0.04 1.89 1.81 2ys1A12 ILE 60 HG12 -0.23 0.04 -0.17 -0.04 1.49 1.09 2ys1A12 ILE 60 HG13 -0.41 -0.05 -0.21 -0.04 1.21 0.50 2ys1A12 ILE 60 HG23 -0.00 -0.00 -0.06 -0.04 0.93 0.83 2ys1A12 ILE 60 HD13 -0.68 -0.00 -0.08 -0.04 0.88 0.08 2ys1A12 ARG 61 H 0.09 0.44 0.28 -0.55 8.46 8.72 2ys1A12 ARG 61 HA 0.08 0.17 0.74 -0.75 4.34 4.57 2ys1A12 ARG 61 HB2 0.10 -0.05 0.10 -0.04 1.90 2.02 2ys1A12 ARG 61 HB3 0.32 0.08 -0.19 -0.04 1.80 1.97 2ys1A12 ARG 61 HG2 0.37 0.03 -0.13 -0.04 1.67 1.90 2ys1A12 ARG 61 HG3 0.11 0.01 -0.33 -0.04 1.67 1.43 2ys1A12 ARG 61 HD2 -0.04 0.03 -0.12 -0.04 3.22 3.04 2ys1A12 ARG 61 HD3 -0.02 -0.04 -0.15 -0.04 3.22 2.97 2ys1A12 ASP 62 H 0.05 0.15 0.13 -0.55 8.40 8.18 2ys1A12 ASP 62 HA 0.05 0.05 0.62 -0.75 4.63 4.59 2ys1A12 ASP 62 HB2 0.02 0.09 0.00 -0.04 2.71 2.78 2ys1A12 ASP 62 HB3 0.02 -0.00 0.09 -0.04 2.70 2.77 2ys1A12 VAL 63 H 0.03 0.15 0.26 -0.55 8.24 8.13 2ys1A12 VAL 63 HA 0.00 0.05 0.56 -0.75 4.13 3.98 2ys1A12 VAL 63 HB 0.00 -0.06 0.10 -0.04 2.12 2.13 2ys1A12 VAL 63 HG13 -0.00 0.06 -0.03 -0.04 0.97 0.96 2ys1A12 VAL 63 HG23 -0.03 -0.05 -0.02 -0.04 0.95 0.81 2ys1A12 GLU 64 H -0.02 0.05 0.13 -0.55 8.60 8.21 2ys1A12 GLU 64 HA -0.03 0.02 0.36 -0.75 4.29 3.89 2ys1A12 GLU 64 HB2 -0.03 0.10 0.05 -0.04 2.09 2.17 2ys1A12 GLU 64 HB3 -0.03 -0.00 0.12 -0.04 1.99 2.04 2ys1A12 GLU 64 HG2 -0.03 -0.06 0.06 -0.04 2.34 2.27 2ys1A12 GLU 64 HG3 -0.02 -0.00 -0.10 -0.04 2.34 2.18 2ys1A12 LYS 65 H -0.04 0.07 0.19 -0.55 8.42 8.09 2ys1A12 LYS 65 HA -0.03 0.12 0.75 -0.75 4.32 4.41 2ys1A12 LYS 65 HB2 -0.05 -0.03 0.13 -0.04 1.87 1.88 2ys1A12 LYS 65 HB3 -0.06 0.09 0.03 -0.04 1.79 1.81 2ys1A12 LYS 65 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 2ys1A12 LYS 65 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 2ys1A12 LYS 65 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 2ys1A12 LYS 65 HD3 -0.02 0.04 -0.11 -0.04 1.68 1.55 2ys1A12 LYS 65 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 2ys1A12 LYS 65 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2ys1A12 GLY 66 H -0.03 0.09 0.07 -0.55 8.43 8.01 2ys1A12 GLY 66 HA2 -0.04 0.22 0.78 -0.51 4.01 4.46 2ys1A12 GLY 66 HA3 0.03 -0.07 0.37 -0.51 4.01 3.82 2ys1A12 PHE 67 H 0.20 0.03 0.15 -0.55 8.34 8.17 2ys1A12 PHE 67 HA -0.01 0.23 0.83 -0.75 4.62 4.91 2ys1A12 PHE 67 HB2 -0.01 -0.06 0.14 -0.04 3.15 3.18 2ys1A12 PHE 67 HB3 -0.01 0.02 -0.02 -0.04 3.06 3.01 2ys1A12 PHE 67 HD2 -0.01 -0.03 -0.01 -0.04 7.28 7.20 2ys1A12 PHE 67 HE2 -0.01 0.00 -0.02 -0.04 7.38 7.32 2ys1A12 PHE 67 HZ -0.01 0.00 -0.02 -0.04 7.32 7.26 2ys1A12 MET 68 H 0.13 -0.05 0.10 -0.55 8.47 8.11 2ys1A12 MET 68 HA 0.06 0.21 0.75 -0.75 4.52 4.79 2ys1A12 MET 68 HB2 0.05 -0.03 0.06 -0.04 2.15 2.19 2ys1A12 MET 68 HB3 0.03 0.03 0.08 -0.04 2.03 2.12 2ys1A12 MET 68 HG2 0.05 0.06 0.00 -0.04 2.63 2.70 2ys1A12 MET 68 HG3 0.05 -0.03 -0.04 -0.04 2.56 2.51 2ys1A12 MET 68 HE3 0.00 0.00 -0.00 -0.04 2.10 2.06 2ys1A12 SER 69 H 0.02 0.10 0.10 -0.55 8.46 8.14 2ys1A12 SER 69 HA -0.00 0.02 0.35 -0.75 4.49 4.10 2ys1A12 SER 69 HB2 -0.00 -0.03 0.13 -0.04 3.95 4.00 2ys1A12 SER 69 HB3 -0.01 0.07 -0.02 -0.04 3.93 3.93 2ys1A12 ASN 70 H -0.02 0.08 0.21 -0.55 8.53 8.26 2ys1A12 ASN 70 HA -0.03 0.03 0.60 -0.75 4.76 4.61 2ys1A12 ASN 70 HB2 -0.02 0.12 0.06 -0.04 2.88 3.00 2ys1A12 ASN 70 HB3 -0.02 -0.10 0.15 -0.04 2.79 2.79 2ys1A12 ASN 70 HD21 -0.00 0.10 -0.01 -0.04 7.03 7.08 2ys1A12 ASN 70 HD22 0.00 -0.03 0.02 -0.04 7.74 7.69 2ys1A12 LYS 71 H -0.06 0.08 0.15 -0.55 8.42 8.03 2ys1A12 LYS 71 HA -0.33 0.10 0.42 -0.75 4.32 3.76 2ys1A12 LYS 71 HB2 -0.06 -0.00 0.05 -0.04 1.87 1.81 2ys1A12 LYS 71 HB3 -0.10 -0.02 0.05 -0.04 1.79 1.68 2ys1A12 LYS 71 HG2 -0.09 0.02 0.04 -0.04 1.46 1.39 2ys1A12 LYS 71 HG3 -0.09 0.05 -0.00 -0.04 1.46 1.38 2ys1A12 LYS 71 HD2 -0.02 0.02 0.01 -0.04 1.69 1.65 2ys1A12 LYS 71 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 2ys1A12 LYS 71 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2ys1A12 LYS 71 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2ys1A12 HIS 72 H -0.43 0.14 0.05 -0.55 8.41 7.63 2ys1A12 HIS 72 HA 0.06 0.18 0.61 -0.75 4.63 4.73 2ys1A12 HIS 72 HB2 0.09 -0.08 0.05 -0.04 3.26 3.28 2ys1A12 HIS 72 HB3 0.08 0.03 0.00 -0.04 3.20 3.27 2ys1A12 HIS 72 HD2 0.04 0.13 -0.04 -0.04 6.97 7.06 2ys1A12 HIS 72 HE1 0.04 0.14 0.10 -0.04 7.75 7.98 2ys1A12 VAL 73 H 0.09 0.41 0.18 -0.55 8.24 8.37 2ys1A12 VAL 73 HA 0.08 0.29 0.93 -0.75 4.13 4.68 2ys1A12 VAL 73 HB -0.03 -0.06 -0.19 -0.04 2.12 1.79 2ys1A12 VAL 73 HG13 -0.02 0.03 -0.09 -0.04 0.97 0.84 2ys1A12 VAL 73 HG23 -0.17 0.01 -0.35 -0.04 0.95 0.41 2ys1A12 PHE 74 H -0.19 0.57 0.29 -0.55 8.34 8.46 2ys1A12 PHE 74 HA -0.03 0.19 1.04 -0.75 4.62 5.06 2ys1A12 PHE 74 HB2 -0.07 0.09 0.03 -0.04 3.15 3.15 2ys1A12 PHE 74 HB3 -0.02 -0.02 -0.03 -0.04 3.06 2.95 2ys1A12 PHE 74 HD2 -0.12 -0.03 -0.09 -0.04 7.28 7.01 2ys1A12 PHE 74 HE2 -0.20 -0.00 -0.11 -0.04 7.38 7.03 2ys1A12 PHE 74 HZ -0.49 -0.01 -0.09 -0.04 7.32 6.69 2ys1A12 ALA 75 H 0.06 0.34 0.21 -0.55 8.40 8.46 2ys1A12 ALA 75 HA -0.17 0.11 0.79 -0.75 4.34 4.31 2ys1A12 ALA 75 HB3 -0.01 0.01 -0.11 -0.04 1.41 1.27 2ys1A12 ILE 76 H -0.13 0.28 -0.02 -0.55 8.25 7.83 2ys1A12 ILE 76 HA -0.12 0.45 1.14 -0.75 4.18 4.90 2ys1A12 ILE 76 HB -0.13 -0.07 0.21 -0.04 1.89 1.86 2ys1A12 ILE 76 HG12 -0.13 0.03 -0.18 -0.04 1.49 1.17 2ys1A12 ILE 76 HG13 -0.18 -0.03 -0.22 -0.04 1.21 0.75 2ys1A12 ILE 76 HG23 -0.14 0.02 -0.10 -0.04 0.93 0.67 2ys1A12 ILE 76 HD13 -0.07 -0.01 -0.09 -0.04 0.88 0.68 2ys1A12 PHE 77 H -0.31 0.55 0.27 -0.55 8.34 8.30 2ys1A12 PHE 77 HA -0.03 0.23 1.10 -0.75 4.62 5.17 2ys1A12 PHE 77 HB2 -0.02 0.07 0.09 -0.04 3.15 3.25 2ys1A12 PHE 77 HB3 -0.03 -0.10 -0.14 -0.04 3.06 2.75 2ys1A12 PHE 77 HD2 -0.02 0.15 -0.35 -0.04 7.28 7.01 2ys1A12 PHE 77 HE2 -0.01 0.00 -0.29 -0.04 7.38 7.03 2ys1A12 PHE 77 HZ -0.01 0.01 -0.15 -0.04 7.32 7.12 2ys1A12 ASN 78 H 0.22 0.21 0.30 -0.55 8.53 8.71 2ys1A12 ASN 78 HA -0.02 0.32 0.87 -0.75 4.76 5.18 2ys1A12 ASN 78 HB2 0.06 -0.09 0.04 -0.04 2.88 2.85 2ys1A12 ASN 78 HB3 0.09 0.30 0.24 -0.04 2.79 3.38 2ys1A12 ASN 78 HD21 0.05 -0.02 -0.14 -0.04 7.03 6.88 2ys1A12 ASN 78 HD22 0.04 -0.14 -0.04 -0.04 7.74 7.56 2ys1A12 THR 79 H 0.00 0.27 -0.15 -0.55 8.28 7.86 2ys1A12 THR 79 HA 0.25 0.12 0.50 -0.75 4.39 4.51 2ys1A12 THR 79 HB 0.08 -0.03 0.14 -0.04 4.32 4.48 2ys1A12 THR 79 HG23 -0.07 0.04 -0.20 -0.04 1.22 0.94 2ys1A12 GLU 80 H 0.09 0.17 -0.78 -0.55 8.60 7.53 2ys1A12 GLU 80 HA 0.04 0.21 0.78 -0.75 4.29 4.57 2ys1A12 GLU 80 HB2 0.04 0.02 -0.09 -0.04 2.09 2.01 2ys1A12 GLU 80 HB3 0.03 -0.08 0.08 -0.04 1.99 1.97 2ys1A12 GLU 80 HG2 0.04 -0.10 -0.64 -0.04 2.34 1.59 2ys1A12 GLU 80 HG3 0.03 -0.01 -0.10 -0.04 2.34 2.21 2ys1A12 GLN 81 H 0.03 0.14 0.06 -0.55 8.47 8.16 2ys1A12 GLN 81 HA 0.02 0.14 0.49 -0.75 4.36 4.26 2ys1A12 GLN 81 HB2 0.01 0.01 0.20 -0.04 2.15 2.33 2ys1A12 GLN 81 HB3 0.01 0.00 0.12 -0.04 2.02 2.11 2ys1A12 GLN 81 HG2 0.02 -0.04 0.09 -0.04 2.40 2.43 2ys1A12 GLN 81 HG3 0.01 0.02 0.07 -0.04 2.39 2.46 2ys1A12 GLN 81 HE21 0.01 0.00 0.02 -0.04 6.97 6.96 2ys1A12 GLN 81 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 2ys1A12 ARG 82 H 0.04 0.70 -0.53 -0.55 8.46 8.12 2ys1A12 ARG 82 HA 0.02 0.10 0.60 -0.75 4.34 4.31 2ys1A12 ARG 82 HB2 0.02 0.06 0.03 -0.04 1.90 1.97 2ys1A12 ARG 82 HB3 0.02 0.02 -0.28 -0.04 1.80 1.52 2ys1A12 ARG 82 HG2 0.04 -0.16 -0.25 -0.04 1.67 1.26 2ys1A12 ARG 82 HG3 0.04 0.12 -0.38 -0.04 1.67 1.40 2ys1A12 ARG 82 HD2 0.02 -0.01 -0.13 -0.04 3.22 3.05 2ys1A12 ARG 82 HD3 0.03 -0.06 -0.11 -0.04 3.22 3.04 2ys1A12 ASN 83 H 0.02 0.15 0.09 -0.55 8.53 8.24 2ys1A12 ASN 83 HA 0.05 0.10 0.87 -0.75 4.76 5.02 2ys1A12 ASN 83 HB2 0.02 0.15 -0.17 -0.04 2.88 2.84 2ys1A12 ASN 83 HB3 0.03 0.04 -0.27 -0.04 2.79 2.55 2ys1A12 ASN 83 HD21 0.01 0.09 0.03 -0.04 7.03 7.12 2ys1A12 ASN 83 HD22 0.01 -0.06 -0.00 -0.04 7.74 7.65 2ys1A12 VAL 84 H 0.06 0.30 0.23 -0.55 8.24 8.28 2ys1A12 VAL 84 HA 0.06 0.02 0.30 -0.75 4.13 3.76 2ys1A12 VAL 84 HB 0.05 -0.07 0.04 -0.04 2.12 2.10 2ys1A12 VAL 84 HG13 0.08 -0.03 -0.15 -0.04 0.97 0.82 2ys1A12 VAL 84 HG23 0.03 0.06 0.04 -0.04 0.95 1.04 2ys1A12 TYR 85 H 0.12 0.22 -0.14 -0.55 8.29 7.94 2ys1A12 TYR 85 HA -0.06 0.17 0.53 -0.75 4.56 4.45 2ys1A12 TYR 85 HB2 -0.09 -0.00 0.00 -0.04 3.06 2.93 2ys1A12 TYR 85 HB3 -0.07 -0.15 -0.04 -0.04 2.98 2.69 2ys1A12 TYR 85 HD2 -0.03 -0.06 -0.00 -0.04 7.15 7.02 2ys1A12 TYR 85 HE2 0.09 0.04 -0.00 -0.04 6.85 6.94 2ys1A12 LYS 86 H -1.36 0.09 0.09 -0.55 8.42 6.68 2ys1A12 LYS 86 HA -0.24 0.12 0.32 -0.75 4.32 3.76 2ys1A12 LYS 86 HB2 -0.18 -0.14 0.11 -0.04 1.87 1.62 2ys1A12 LYS 86 HB3 -0.12 0.05 -0.01 -0.04 1.79 1.67 2ys1A12 LYS 86 HG2 -0.37 0.07 0.08 -0.04 1.46 1.20 2ys1A12 LYS 86 HG3 -0.86 -0.03 0.10 -0.04 1.46 0.62 2ys1A12 LYS 86 HD2 -0.10 0.01 0.02 -0.04 1.69 1.58 2ys1A12 LYS 86 HD3 -0.15 0.03 0.03 -0.04 1.68 1.55 2ys1A12 LYS 86 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 2ys1A12 LYS 86 HE3 -0.08 -0.01 0.03 -0.04 2.99 2.89 2ys1A12 ASP 87 H 0.14 -0.19 -0.37 -0.55 8.40 7.43 2ys1A12 ASP 87 HA 0.01 0.28 0.83 -0.75 4.63 4.99 2ys1A12 ASP 87 HB2 0.03 0.02 -0.15 -0.04 2.71 2.56 2ys1A12 ASP 87 HB3 0.05 -0.10 0.00 -0.04 2.70 2.61 2ys1A12 LEU 88 H 0.13 -0.07 -0.03 -0.55 8.37 7.86 2ys1A12 LEU 88 HA 0.01 0.02 0.33 -0.75 4.35 3.95 2ys1A12 LEU 88 HB2 0.04 -0.07 -0.02 -0.04 1.64 1.55 2ys1A12 LEU 88 HB3 -0.05 0.08 -0.07 -0.04 1.64 1.56 2ys1A12 LEU 88 HG 0.04 -0.08 0.06 -0.04 1.64 1.62 2ys1A12 LEU 88 HD13 -0.28 0.00 -0.03 -0.04 0.93 0.58 2ys1A12 LEU 88 HD23 -0.04 0.03 -0.02 -0.04 0.89 0.82 2ys1A12 ARG 89 H 0.00 0.10 0.21 -0.55 8.46 8.22 2ys1A12 ARG 89 HA 0.03 0.11 0.49 -0.75 4.34 4.22 2ys1A12 ARG 89 HB2 0.00 0.02 0.18 -0.04 1.90 2.06 2ys1A12 ARG 89 HB3 0.00 -0.03 0.07 -0.04 1.80 1.81 2ys1A12 ARG 89 HG2 0.03 -0.01 0.11 -0.04 1.67 1.76 2ys1A12 ARG 89 HG3 0.01 0.05 0.07 -0.04 1.67 1.76 2ys1A12 ARG 89 HD2 -0.03 0.04 0.00 -0.04 3.22 3.19 2ys1A12 ARG 89 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 2ys1A12 GLN 90 H -0.01 0.07 -0.16 -0.55 8.47 7.83 2ys1A12 GLN 90 HA 0.02 0.30 0.86 -0.75 4.36 4.78 2ys1A12 GLN 90 HB2 0.02 -0.05 -0.39 -0.04 2.15 1.69 2ys1A12 GLN 90 HB3 0.11 0.04 -0.29 -0.04 2.02 1.84 2ys1A12 GLN 90 HG2 0.02 0.06 -0.18 -0.04 2.40 2.25 2ys1A12 GLN 90 HG3 -0.01 -0.11 -0.01 -0.04 2.39 2.22 2ys1A12 GLN 90 HE21 -0.03 0.05 -0.06 -0.04 6.97 6.89 2ys1A12 GLN 90 HE22 -0.05 -0.02 -0.08 -0.04 7.69 7.49 2ys1A12 ILE 91 H -0.08 0.42 0.21 -0.55 8.25 8.25 2ys1A12 ILE 91 HA -0.19 -0.00 0.72 -0.75 4.18 3.95 2ys1A12 ILE 91 HB -0.22 0.05 0.16 -0.04 1.89 1.83 2ys1A12 ILE 91 HG12 -0.22 -0.05 -0.04 -0.04 1.49 1.13 2ys1A12 ILE 91 HG13 -0.06 -0.01 -0.01 -0.04 1.21 1.09 2ys1A12 ILE 91 HG23 -0.42 -0.01 -0.05 -0.04 0.93 0.42 2ys1A12 ILE 91 HD13 -0.14 0.02 -0.08 -0.04 0.88 0.64 2ys1A12 GLU 92 H -0.20 0.07 0.26 -0.55 8.60 8.18 2ys1A12 GLU 92 HA -0.30 0.22 0.63 -0.75 4.29 4.09 2ys1A12 GLU 92 HB2 -0.17 -0.26 0.18 -0.04 2.09 1.81 2ys1A12 GLU 92 HB3 -0.20 0.03 -0.04 -0.04 1.99 1.74 2ys1A12 GLU 92 HG2 -0.13 0.03 -0.13 -0.04 2.34 2.07 2ys1A12 GLU 92 HG3 -0.11 0.06 -0.02 -0.04 2.34 2.22 2ys1A12 LEU 93 H -0.63 0.60 0.28 -0.55 8.37 8.07 2ys1A12 LEU 93 HA -0.49 0.20 0.96 -0.75 4.35 4.26 2ys1A12 LEU 93 HB2 -2.08 -0.00 0.18 -0.04 1.64 -0.30 2ys1A12 LEU 93 HB3 -0.86 -0.01 0.02 -0.04 1.64 0.75 2ys1A12 LEU 93 HG -0.68 0.05 -0.59 -0.04 1.64 0.38 2ys1A12 LEU 93 HD13 -0.54 -0.00 -0.10 -0.04 0.93 0.25 2ys1A12 LEU 93 HD23 -1.11 -0.02 -0.12 -0.04 0.89 -0.40 2ys1A12 ALA 94 H -0.21 0.72 0.37 -0.55 8.40 8.73 2ys1A12 ALA 94 HA -0.04 0.18 1.00 -0.75 4.34 4.73 2ys1A12 ALA 94 HB3 -0.03 -0.02 0.03 -0.04 1.41 1.35 2ys1A12 CYS 95 H 0.11 0.47 0.32 -0.55 8.50 8.85 2ys1A12 CYS 95 HA 0.14 0.22 0.91 -0.75 4.58 5.09 2ys1A12 CYS 95 HB2 0.23 0.08 0.06 -0.04 2.97 3.30 2ys1A12 CYS 95 HB3 0.21 -0.22 0.20 -0.04 2.97 3.12 2ys1A12 ASP 96 H 0.17 0.15 0.21 -0.55 8.40 8.38 2ys1A12 ASP 96 HA 0.12 0.19 0.67 -0.75 4.63 4.85 2ys1A12 ASP 96 HB2 0.12 0.05 0.11 -0.04 2.71 2.94 2ys1A12 ASP 96 HB3 0.11 -0.04 0.12 -0.04 2.70 2.86 2ys1A12 SER 97 H 0.14 0.09 0.09 -0.55 8.46 8.23 2ys1A12 SER 97 HA 0.18 0.19 0.55 -0.75 4.49 4.66 2ys1A12 SER 97 HB2 0.02 -0.07 -0.03 -0.04 3.95 3.83 2ys1A12 SER 97 HB3 -0.03 -0.04 0.11 -0.04 3.93 3.93 2ys1A12 GLN 98 H -1.08 0.26 0.14 -0.55 8.47 7.25 2ys1A12 GLN 98 HA -0.49 0.06 0.37 -0.75 4.36 3.55 2ys1A12 GLN 98 HB2 -0.49 0.06 0.17 -0.04 2.15 1.85 2ys1A12 GLN 98 HB3 -0.19 0.02 0.08 -0.04 2.02 1.89 2ys1A12 GLN 98 HG2 -0.04 0.01 0.04 -0.04 2.40 2.38 2ys1A12 GLN 98 HG3 -0.03 0.08 0.01 -0.04 2.39 2.41 2ys1A12 GLN 98 HE21 0.01 0.06 -0.03 -0.04 6.97 6.98 2ys1A12 GLN 98 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 2ys1A12 GLU 99 H -0.13 0.10 -0.18 -0.55 8.60 7.84 2ys1A12 GLU 99 HA -0.05 0.08 0.31 -0.75 4.29 3.88 2ys1A12 GLU 99 HB2 -0.03 -0.08 0.02 -0.04 2.09 1.97 2ys1A12 GLU 99 HB3 -0.02 0.09 -0.04 -0.04 1.99 1.97 2ys1A12 GLU 99 HG2 -0.02 0.06 0.02 -0.04 2.34 2.36 2ys1A12 GLU 99 HG3 -0.03 0.06 0.04 -0.04 2.34 2.37 2ys1A12 ASP 100 H -0.00 0.13 -0.31 -0.55 8.40 7.67 2ys1A12 ASP 100 HA 0.00 0.07 0.41 -0.75 4.63 4.36 2ys1A12 ASP 100 HB2 0.14 0.04 0.25 -0.04 2.71 3.11 2ys1A12 ASP 100 HB3 0.31 0.05 0.04 -0.04 2.70 3.06 2ys1A12 VAL 101 H 0.10 0.25 0.00 -0.55 8.24 8.05 2ys1A12 VAL 101 HA 0.25 0.01 0.33 -0.75 4.13 3.98 2ys1A12 VAL 101 HB 0.04 0.06 0.17 -0.04 2.12 2.34 2ys1A12 VAL 101 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.77 2ys1A12 VAL 101 HG23 0.22 -0.01 -0.07 -0.04 0.95 1.04 2ys1A12 ASP 102 H -0.00 0.56 -0.10 -0.55 8.40 8.31 2ys1A12 ASP 102 HA -0.01 -0.01 0.30 -0.75 4.63 4.16 2ys1A12 ASP 102 HB2 -0.03 -0.04 0.02 -0.04 2.71 2.62 2ys1A12 ASP 102 HB3 -0.03 0.13 0.07 -0.04 2.70 2.83 2ys1A12 SER 103 H -0.04 0.45 -0.24 -0.55 8.46 8.09 2ys1A12 SER 103 HA -0.08 0.01 0.44 -0.75 4.49 4.09 2ys1A12 SER 103 HB2 -0.12 0.03 0.17 -0.04 3.95 3.99 2ys1A12 SER 103 HB3 -0.28 0.07 0.13 -0.04 3.93 3.80 2ys1A12 TRP 104 H 0.05 0.57 -0.00 -0.55 7.97 8.04 2ys1A12 TRP 104 HA -0.10 0.01 0.38 -0.75 4.62 4.15 2ys1A12 TRP 104 HB2 -0.12 0.08 0.20 -0.04 3.23 3.35 2ys1A12 TRP 104 HB3 -0.13 -0.03 -0.07 -0.04 3.23 2.96 2ys1A12 TRP 104 HD1 0.05 -0.10 -0.30 -0.04 7.22 6.83 2ys1A12 TRP 104 HE1 0.05 -0.01 -0.14 -0.04 10.20 10.06 2ys1A12 TRP 104 HE3 -0.20 -0.01 -0.05 -0.04 7.59 7.28 2ys1A12 TRP 104 HZ2 -0.08 0.05 -0.25 -0.04 7.44 7.12 2ys1A12 TRP 104 HZ3 -0.19 -0.03 -0.13 -0.04 7.13 6.74 2ys1A12 TRP 104 HH2 -0.17 0.12 -0.18 -0.04 7.19 6.91 2ys1A12 LYS 105 H 0.04 0.73 -0.00 -0.55 8.42 8.63 2ys1A12 LYS 105 HA 0.12 0.00 0.35 -0.75 4.32 4.04 2ys1A12 LYS 105 HB2 -0.04 0.09 0.01 -0.04 1.87 1.89 2ys1A12 LYS 105 HB3 -0.06 -0.02 -0.00 -0.04 1.79 1.67 2ys1A12 LYS 105 HG2 -0.45 -0.02 -0.05 -0.04 1.46 0.90 2ys1A12 LYS 105 HG3 -0.27 0.08 -0.05 -0.04 1.46 1.18 2ys1A12 LYS 105 HD2 -0.06 -0.05 -0.20 -0.04 1.69 1.33 2ys1A12 LYS 105 HD3 -0.07 0.03 -0.09 -0.04 1.68 1.51 2ys1A12 LYS 105 HE2 -0.07 0.03 -0.09 -0.04 2.99 2.81 2ys1A12 LYS 105 HE3 -0.17 -0.04 -0.12 -0.04 2.99 2.62 2ys1A12 ALA 106 H 0.02 0.49 -0.37 -0.55 8.40 7.99 2ys1A12 ALA 106 HA 0.02 0.00 0.48 -0.75 4.34 4.09 2ys1A12 ALA 106 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 2ys1A12 SER 107 H -0.02 0.69 -0.05 -0.55 8.46 8.53 2ys1A12 SER 107 HA -0.06 0.02 0.37 -0.75 4.49 4.06 2ys1A12 SER 107 HB2 -0.17 -0.04 -0.07 -0.04 3.95 3.63 2ys1A12 SER 107 HB3 -0.20 0.09 0.12 -0.04 3.93 3.90 2ys1A12 PHE 108 H 0.15 0.39 -0.44 -0.55 8.34 7.89 2ys1A12 PHE 108 HA 0.05 0.04 0.32 -0.75 4.62 4.29 2ys1A12 PHE 108 HB2 -0.00 0.22 0.11 -0.04 3.15 3.44 2ys1A12 PHE 108 HB3 0.01 -0.07 -0.07 -0.04 3.06 2.89 2ys1A12 PHE 108 HD2 0.02 0.06 -0.12 -0.04 7.28 7.20 2ys1A12 PHE 108 HE2 0.07 -0.03 -0.13 -0.04 7.38 7.25 2ys1A12 PHE 108 HZ 0.07 -0.04 -0.12 -0.04 7.32 7.20 2ys1A12 LEU 109 H 0.13 0.40 -0.26 -0.55 8.37 8.09 2ys1A12 LEU 109 HA 0.07 -0.16 0.41 -0.75 4.35 3.91 2ys1A12 LEU 109 HB2 0.04 0.32 0.25 -0.04 1.64 2.21 2ys1A12 LEU 109 HB3 0.03 0.00 -0.01 -0.04 1.64 1.62 2ys1A12 LEU 109 HG 0.03 -0.07 0.06 -0.04 1.64 1.62 2ys1A12 LEU 109 HD13 0.04 0.02 0.08 -0.04 0.93 1.03 2ys1A12 LEU 109 HD23 0.01 -0.01 0.01 -0.04 0.89 0.87 2ys1A12 ARG 110 H 0.02 0.35 -0.14 -0.55 8.46 8.14 2ys1A12 ARG 110 HA 0.01 0.01 0.34 -0.75 4.34 3.95 2ys1A12 ARG 110 HB2 -0.01 0.15 0.09 -0.04 1.90 2.09 2ys1A12 ARG 110 HB3 -0.01 -0.00 0.01 -0.04 1.80 1.76 2ys1A12 ARG 110 HG2 -0.02 -0.02 0.03 -0.04 1.67 1.62 2ys1A12 ARG 110 HG3 -0.00 -0.04 0.04 -0.04 1.67 1.63 2ys1A12 ARG 110 HD2 -0.00 0.05 0.09 -0.04 3.22 3.32 2ys1A12 ARG 110 HD3 -0.03 0.00 0.02 -0.04 3.22 3.18 2ys1A12 ALA 111 H 0.04 0.22 -0.60 -0.55 8.40 7.52 2ys1A12 ALA 111 HA 0.02 0.02 0.42 -0.75 4.34 4.05 2ys1A12 ALA 111 HB3 0.06 -0.01 -0.02 -0.04 1.41 1.40 2ys1A12 GLY 112 H 0.06 0.25 -0.17 -0.55 8.43 8.03 2ys1A12 GLY 112 HA2 0.03 -0.01 0.28 -0.51 4.01 3.80 2ys1A12 GLY 112 HA3 0.04 0.18 0.96 -0.51 4.01 4.68 2ys1A12 VAL 113 H 0.08 0.21 0.14 -0.55 8.24 8.12 2ys1A12 VAL 113 HA 0.02 0.29 0.75 -0.75 4.13 4.43 2ys1A12 VAL 113 HB 0.15 -0.06 -0.21 -0.04 2.12 1.95 2ys1A12 VAL 113 HG13 -0.10 -0.02 -0.04 -0.04 0.97 0.77 2ys1A12 VAL 113 HG23 0.16 0.00 -0.23 -0.04 0.95 0.83