============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 2 1.040 11.097 24.027 0.743 -99.200 -91.000 TRP6 2 1.020 11.415 22.779 2.746 -99.200 -91.000 PHE 5 1.000 7.630 18.484 4.742 -99.200 -91.000 HIS 9 0.900 3.255 17.305 7.652 -99.200 -91.000 PHE 27 1.000 -2.267 21.857 9.669 -99.200 -91.000 HIS 28 0.900 -9.140 18.485 6.591 -99.200 -91.000 PHE 35 1.000 2.180 20.814 13.241 -99.200 -91.000 TYR 37 0.840 11.927 23.060 18.472 -99.200 -91.000 PHE 62 1.000 15.630 16.112 11.237 -99.200 -91.000 TYR 63 0.840 14.772 18.258 20.058 -99.200 -91.000 TYR 76 0.840 -6.317 17.982 17.039 -99.200 -91.000 PHE 85 1.000 11.283 13.867 9.493 -99.200 -91.000 HIS 96 0.900 2.692 14.845 -0.843 -99.200 -91.000 PHE 97 1.000 5.975 13.515 8.861 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yv4A1 ASP 2 HA 0.06 0.04 0.15 -0.75 4.63 4.12 1yv4A1 ASP 2 HB2 0.09 -0.13 0.13 -0.04 2.71 2.76 1yv4A1 ASP 2 HB3 0.05 0.07 0.09 -0.04 2.70 2.87 1yv4A1 TRP 3 H 0.27 0.12 0.09 -0.55 7.97 7.89 1yv4A1 TRP 3 HA 0.05 0.35 0.58 -0.75 4.62 4.85 1yv4A1 TRP 3 HB2 -0.02 0.10 0.07 -0.04 3.23 3.34 1yv4A1 TRP 3 HB3 0.01 -0.08 0.14 -0.04 3.23 3.26 1yv4A1 TRP 3 HD1 0.02 -0.02 -0.04 -0.04 7.22 7.14 1yv4A1 TRP 3 HE1 0.03 -0.03 -0.04 -0.04 10.20 10.12 1yv4A1 TRP 3 HE3 -0.08 0.31 0.10 -0.04 7.59 7.88 1yv4A1 TRP 3 HZ2 0.07 -0.09 -0.07 -0.04 7.44 7.31 1yv4A1 TRP 3 HZ3 0.05 0.02 -0.11 -0.04 7.13 7.05 1yv4A1 TRP 3 HH2 0.12 0.04 0.02 -0.04 7.19 7.34 1yv4A1 LEU 4 H 0.07 0.09 -0.08 -0.55 8.37 7.89 1yv4A1 LEU 4 HA -0.31 0.08 0.35 -0.75 4.35 3.71 1yv4A1 LEU 4 HB2 -0.02 0.00 0.10 -0.04 1.64 1.68 1yv4A1 LEU 4 HB3 -0.03 0.01 0.07 -0.04 1.64 1.66 1yv4A1 LEU 4 HG -0.08 0.02 -0.09 -0.04 1.64 1.44 1yv4A1 LEU 4 HD13 -0.08 0.00 0.03 -0.04 0.93 0.84 1yv4A1 LEU 4 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 1yv4A1 THR 5 H -0.00 0.15 -0.30 -0.55 8.28 7.58 1yv4A1 THR 5 HA -0.08 0.01 0.31 -0.75 4.39 3.88 1yv4A1 THR 5 HB 0.01 0.26 0.08 -0.04 4.32 4.63 1yv4A1 THR 5 HG23 -0.06 -0.00 -0.04 -0.04 1.22 1.07 1yv4A1 PHE 6 H 0.16 0.69 -0.07 -0.55 8.34 8.56 1yv4A1 PHE 6 HA 0.09 -0.01 0.38 -0.75 4.62 4.32 1yv4A1 PHE 6 HB2 0.11 0.10 -0.08 -0.04 3.15 3.24 1yv4A1 PHE 6 HB3 0.15 0.11 0.09 -0.04 3.06 3.36 1yv4A1 PHE 6 HD2 0.16 -0.01 -0.45 -0.04 7.28 6.94 1yv4A1 PHE 6 HE2 0.24 -0.03 -0.34 -0.04 7.38 7.20 1yv4A1 PHE 6 HZ 0.26 -0.02 -0.15 -0.04 7.32 7.37 1yv4A1 GLN 7 H -0.23 0.52 -0.28 -0.55 8.47 7.94 1yv4A1 GLN 7 HA -0.15 -0.01 0.35 -0.75 4.36 3.80 1yv4A1 GLN 7 HB2 -0.40 0.15 0.17 -0.04 2.15 2.03 1yv4A1 GLN 7 HB3 -0.28 -0.06 0.01 -0.04 2.02 1.65 1yv4A1 GLN 7 HG2 -0.78 -0.08 0.02 -0.04 2.40 1.52 1yv4A1 GLN 7 HG3 -1.76 0.13 0.05 -0.04 2.39 0.77 1yv4A1 GLN 7 HE21 -0.72 -0.09 -0.10 -0.04 6.97 6.03 1yv4A1 GLN 7 HE22 -1.88 0.20 -0.36 -0.04 7.69 5.60 1yv4A1 LYS 8 H -0.15 0.37 -0.11 -0.55 8.42 7.98 1yv4A1 LYS 8 HA -0.05 0.02 0.41 -0.75 4.32 3.94 1yv4A1 LYS 8 HB2 -0.12 0.09 0.15 -0.04 1.87 1.95 1yv4A1 LYS 8 HB3 -0.07 -0.07 0.06 -0.04 1.79 1.66 1yv4A1 LYS 8 HG2 -0.08 -0.06 0.04 -0.04 1.46 1.32 1yv4A1 LYS 8 HG3 -0.11 0.27 0.12 -0.04 1.46 1.69 1yv4A1 LYS 8 HD2 -0.08 -0.02 -0.04 -0.04 1.69 1.52 1yv4A1 LYS 8 HD3 -0.06 -0.03 0.00 -0.04 1.68 1.55 1yv4A1 LYS 8 HE2 -0.05 -0.02 -0.00 -0.04 2.99 2.87 1yv4A1 LYS 8 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.87 1yv4A1 LYS 9 H -0.21 0.54 -0.14 -0.55 8.42 8.05 1yv4A1 LYS 9 HA -0.10 0.05 0.49 -0.75 4.32 4.01 1yv4A1 LYS 9 HB2 -0.36 0.06 0.06 -0.04 1.87 1.58 1yv4A1 LYS 9 HB3 -0.82 -0.05 -0.02 -0.04 1.79 0.86 1yv4A1 LYS 9 HG2 -0.63 -0.02 -0.03 -0.04 1.46 0.74 1yv4A1 LYS 9 HG3 -0.28 0.01 -0.00 -0.04 1.46 1.14 1yv4A1 LYS 9 HD2 -0.06 -0.01 -0.07 -0.04 1.69 1.51 1yv4A1 LYS 9 HD3 -0.19 -0.01 -0.00 -0.04 1.68 1.43 1yv4A1 LYS 9 HE2 -0.24 0.09 0.03 -0.04 2.99 2.83 1yv4A1 LYS 9 HE3 -0.12 -0.06 -0.02 -0.04 2.99 2.74 1yv4A1 HIS 10 H -0.33 0.38 -0.13 -0.55 8.41 7.78 1yv4A1 HIS 10 HA -0.57 0.23 0.95 -0.75 4.63 4.49 1yv4A1 HIS 10 HB2 -1.37 0.06 -0.00 -0.04 3.26 1.92 1yv4A1 HIS 10 HB3 -0.66 -0.11 0.15 -0.04 3.20 2.53 1yv4A1 HIS 10 HD2 -0.39 -0.02 -0.09 -0.04 6.97 6.43 1yv4A1 HIS 10 HE1 -0.33 -0.11 0.04 -0.04 7.75 7.31 1yv4A1 ILE 11 H -0.03 0.53 0.13 -0.55 8.25 8.33 1yv4A1 ILE 11 HA 0.09 0.18 1.14 -0.75 4.18 4.83 1yv4A1 ILE 11 HB -0.00 0.07 0.19 -0.04 1.89 2.11 1yv4A1 ILE 11 HG12 0.21 0.04 -0.08 -0.04 1.49 1.61 1yv4A1 ILE 11 HG13 0.07 -0.02 -0.32 -0.04 1.21 0.90 1yv4A1 ILE 11 HG23 0.11 -0.05 -0.07 -0.04 0.93 0.87 1yv4A1 ILE 11 HD13 0.28 -0.03 -0.08 -0.04 0.88 1.00 1yv4A1 THR 12 H 0.14 0.73 0.27 -0.55 8.28 8.86 1yv4A1 THR 12 HA -0.01 0.15 0.88 -0.75 4.39 4.66 1yv4A1 THR 12 HB -0.22 0.04 -0.16 -0.04 4.32 3.94 1yv4A1 THR 12 HG23 0.08 -0.02 -0.32 -0.04 1.22 0.92 1yv4A1 ASN 13 H 0.00 0.15 0.12 -0.55 8.53 8.26 1yv4A1 ASN 13 HA 0.11 0.17 0.60 -0.75 4.76 4.88 1yv4A1 ASN 13 HB2 0.01 -0.01 0.05 -0.04 2.88 2.89 1yv4A1 ASN 13 HB3 0.04 -0.01 0.07 -0.04 2.79 2.85 1yv4A1 ASN 13 HD21 0.00 0.03 -0.03 -0.04 7.03 6.99 1yv4A1 ASN 13 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.70 1yv4A1 THR 14 H -0.01 0.11 -0.12 -0.55 8.28 7.71 1yv4A1 THR 14 HA -0.04 0.21 0.78 -0.75 4.39 4.58 1yv4A1 THR 14 HB -0.06 0.06 -0.12 -0.04 4.32 4.17 1yv4A1 THR 14 HG23 -0.15 -0.01 -0.20 -0.04 1.22 0.83 1yv4A1 ARG 15 H -0.65 0.17 0.02 -0.55 8.46 7.44 1yv4A1 ARG 15 HA -0.47 0.14 0.39 -0.75 4.34 3.65 1yv4A1 ARG 15 HB2 -1.21 0.02 0.04 -0.04 1.90 0.71 1yv4A1 ARG 15 HB3 -0.45 -0.03 -0.05 -0.04 1.80 1.24 1yv4A1 ARG 15 HG2 -0.36 0.00 -0.07 -0.04 1.67 1.21 1yv4A1 ARG 15 HG3 -0.26 -0.01 -0.16 -0.04 1.67 1.20 1yv4A1 ARG 15 HD2 -0.24 0.02 -0.08 -0.04 3.22 2.87 1yv4A1 ARG 15 HD3 -0.51 0.00 -0.06 -0.04 3.22 2.61 1yv4A1 ASP 16 H -0.24 0.05 -0.21 -0.55 8.40 7.46 1yv4A1 ASP 16 HA -0.15 0.17 0.69 -0.75 4.63 4.58 1yv4A1 ASP 16 HB2 -0.13 -0.04 0.11 -0.04 2.71 2.61 1yv4A1 ASP 16 HB3 -0.11 0.05 0.07 -0.04 2.70 2.66 1yv4A1 VAL 17 H -0.20 0.41 -0.26 -0.55 8.24 7.64 1yv4A1 VAL 17 HA -0.29 -0.01 0.16 -0.75 4.13 3.24 1yv4A1 VAL 17 HB -0.29 -0.02 -0.07 -0.04 2.12 1.71 1yv4A1 VAL 17 HG13 -0.73 -0.02 -0.33 -0.04 0.97 -0.15 1yv4A1 VAL 17 HG23 -0.48 0.05 -0.10 -0.04 0.95 0.39 1yv4A1 ASP 18 H -0.23 0.16 0.08 -0.55 8.40 7.86 1yv4A1 ASP 18 HA -0.11 0.12 0.57 -0.75 4.63 4.45 1yv4A1 ASP 18 HB2 -0.11 0.12 0.10 -0.04 2.71 2.78 1yv4A1 ASP 18 HB3 -0.13 -0.00 0.21 -0.04 2.70 2.74 1yv4A1 CYS 19 H -0.13 0.45 -0.00 -0.55 8.50 8.27 1yv4A1 CYS 19 HA -0.29 0.06 0.02 -0.75 4.58 3.61 1yv4A1 CYS 19 HB2 -0.00 -0.02 -0.02 -0.04 2.97 2.88 1yv4A1 CYS 19 HB3 -0.38 0.05 -0.14 -0.04 2.97 2.46 1yv4A1 ASP 20 H -0.02 0.07 -0.23 -0.55 8.40 7.67 1yv4A1 ASP 20 HA 0.19 0.21 0.16 -0.75 4.63 4.44 1yv4A1 ASP 20 HB2 0.01 -0.08 0.06 -0.04 2.71 2.67 1yv4A1 ASP 20 HB3 0.04 0.10 0.04 -0.04 2.70 2.84 1yv4A1 ASN 21 H -0.06 0.07 -0.26 -0.55 8.53 7.73 1yv4A1 ASN 21 HA -0.02 0.15 0.64 -0.75 4.76 4.78 1yv4A1 ASN 21 HB2 -0.04 -0.05 0.07 -0.04 2.88 2.82 1yv4A1 ASN 21 HB3 -0.07 0.01 0.11 -0.04 2.79 2.80 1yv4A1 ASN 21 HD21 -0.02 -0.00 -0.03 -0.04 7.03 6.93 1yv4A1 ASN 21 HD22 -0.05 -0.02 -0.02 -0.04 7.74 7.61 1yv4A1 ILE 22 H -0.15 0.52 0.04 -0.55 8.25 8.11 1yv4A1 ILE 22 HA -0.05 0.02 0.26 -0.75 4.18 3.65 1yv4A1 ILE 22 HB -0.19 -0.07 0.07 -0.04 1.89 1.66 1yv4A1 ILE 22 HG12 -0.57 0.06 -0.24 -0.04 1.49 0.69 1yv4A1 ILE 22 HG13 0.03 -0.06 0.04 -0.04 1.21 1.18 1yv4A1 ILE 22 HG23 -0.39 0.10 -0.14 -0.04 0.93 0.46 1yv4A1 ILE 22 HD13 -0.11 0.02 -0.04 -0.04 0.88 0.70 1yv4A1 LEU 23 H -0.27 0.65 -0.13 -0.55 8.37 8.07 1yv4A1 LEU 23 HA -0.36 0.05 0.19 -0.75 4.35 3.48 1yv4A1 LEU 23 HB2 -0.54 0.14 -0.03 -0.04 1.64 1.17 1yv4A1 LEU 23 HB3 -0.28 -0.02 0.00 -0.04 1.64 1.30 1yv4A1 LEU 23 HG -0.65 -0.07 -0.05 -0.04 1.64 0.84 1yv4A1 LEU 23 HD13 -0.79 0.01 -0.21 -0.04 0.93 -0.10 1yv4A1 LEU 23 HD23 -0.93 -0.02 -0.18 -0.04 0.89 -0.28 1yv4A1 SER 24 H -0.01 0.34 -0.64 -0.55 8.46 7.61 1yv4A1 SER 24 HA 0.07 0.00 0.50 -0.75 4.49 4.31 1yv4A1 SER 24 HB2 0.05 -0.09 0.13 -0.04 3.95 3.99 1yv4A1 SER 24 HB3 0.04 0.31 0.19 -0.04 3.93 4.43 1yv4A1 THR 25 H 0.09 0.41 -0.22 -0.55 8.28 8.01 1yv4A1 THR 25 HA 0.06 0.09 0.47 -0.75 4.39 4.25 1yv4A1 THR 25 HB 0.06 -0.12 0.14 -0.04 4.32 4.36 1yv4A1 THR 25 HG23 0.05 0.05 0.06 -0.04 1.22 1.33 1yv4A1 ASN 26 H 0.04 0.14 0.18 -0.55 8.53 8.34 1yv4A1 ASN 26 HA 0.08 0.13 0.30 -0.75 4.76 4.52 1yv4A1 ASN 26 HB2 0.01 -0.04 0.08 -0.04 2.88 2.89 1yv4A1 ASN 26 HB3 0.02 0.05 -0.00 -0.04 2.79 2.82 1yv4A1 ASN 26 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1yv4A1 ASN 26 HD22 0.00 0.00 0.02 -0.04 7.74 7.73 1yv4A1 LEU 27 H -0.03 0.03 -0.24 -0.55 8.37 7.59 1yv4A1 LEU 27 HA -0.16 0.07 0.41 -0.75 4.35 3.92 1yv4A1 LEU 27 HB2 -0.20 -0.07 0.06 -0.04 1.64 1.40 1yv4A1 LEU 27 HB3 -0.43 0.03 0.00 -0.04 1.64 1.20 1yv4A1 LEU 27 HG -1.15 0.07 -0.13 -0.04 1.64 0.39 1yv4A1 LEU 27 HD13 -0.25 -0.00 0.05 -0.04 0.93 0.68 1yv4A1 LEU 27 HD23 -0.39 0.00 -0.15 -0.04 0.89 0.31 1yv4A1 PHE 28 H 0.08 0.24 -0.34 -0.55 8.34 7.77 1yv4A1 PHE 28 HA -0.24 0.23 0.94 -0.75 4.62 4.80 1yv4A1 PHE 28 HB2 -0.13 0.11 0.02 -0.04 3.15 3.11 1yv4A1 PHE 28 HB3 -0.21 -0.04 0.05 -0.04 3.06 2.81 1yv4A1 PHE 28 HD2 -0.16 0.04 -0.04 -0.04 7.28 7.08 1yv4A1 PHE 28 HE2 -0.30 0.09 -0.00 -0.04 7.38 7.12 1yv4A1 PHE 28 HZ -0.06 0.17 0.04 -0.04 7.32 7.43 1yv4A1 HIS 29 H 0.10 0.48 0.04 -0.55 8.41 8.48 1yv4A1 HIS 29 HA 0.07 0.06 0.23 -0.75 4.63 4.23 1yv4A1 HIS 29 HB2 0.04 -0.05 0.11 -0.04 3.26 3.32 1yv4A1 HIS 29 HB3 0.03 0.04 0.01 -0.04 3.20 3.23 1yv4A1 HIS 29 HD2 -0.02 0.17 -0.31 -0.04 6.97 6.77 1yv4A1 HIS 29 HE1 0.04 -0.09 -0.01 -0.04 7.75 7.64 1yv4A1 CYS 30 H 0.05 0.60 -0.05 -0.55 8.50 8.56 1yv4A1 CYS 30 HA 0.17 0.03 0.22 -0.75 4.58 4.25 1yv4A1 CYS 30 HB2 0.09 0.12 -0.12 -0.04 2.97 3.02 1yv4A1 CYS 30 HB3 0.08 -0.15 0.18 -0.04 2.97 3.03 1yv4A1 LYS 31 H -0.12 0.43 -0.20 -0.55 8.42 7.98 1yv4A1 LYS 31 HA 0.05 0.04 0.49 -0.75 4.32 4.15 1yv4A1 LYS 31 HB2 0.01 -0.14 0.14 -0.04 1.87 1.84 1yv4A1 LYS 31 HB3 -0.26 0.18 0.14 -0.04 1.79 1.80 1yv4A1 LYS 31 HG2 -0.04 -0.09 -0.03 -0.04 1.46 1.25 1yv4A1 LYS 31 HG3 -0.00 0.02 -0.18 -0.04 1.46 1.26 1yv4A1 LYS 31 HD2 -0.08 0.13 0.16 -0.04 1.69 1.86 1yv4A1 LYS 31 HD3 0.10 -0.06 0.06 -0.04 1.68 1.74 1yv4A1 LYS 31 HE2 0.02 -0.07 0.09 -0.04 2.99 2.99 1yv4A1 LYS 31 HE3 -0.00 -0.00 0.08 -0.04 2.99 3.02 1yv4A1 ASP 32 H 0.07 0.10 0.17 -0.55 8.40 8.19 1yv4A1 ASP 32 HA 0.10 0.09 0.19 -0.75 4.63 4.25 1yv4A1 ASP 32 HB2 0.06 -0.02 0.14 -0.04 2.71 2.85 1yv4A1 ASP 32 HB3 0.05 -0.02 -0.04 -0.04 2.70 2.65 1yv4A1 LYS 33 H 0.06 0.18 -0.14 -0.55 8.42 7.97 1yv4A1 LYS 33 HA 0.05 0.44 0.75 -0.75 4.32 4.80 1yv4A1 LYS 33 HB2 0.05 0.04 0.10 -0.04 1.87 2.01 1yv4A1 LYS 33 HB3 0.05 -0.11 -0.10 -0.04 1.79 1.58 1yv4A1 LYS 33 HG2 0.04 -0.03 -0.05 -0.04 1.46 1.38 1yv4A1 LYS 33 HG3 -0.00 -0.00 -0.31 -0.04 1.46 1.10 1yv4A1 LYS 33 HD2 -0.01 0.00 -0.13 -0.04 1.69 1.51 1yv4A1 LYS 33 HD3 0.03 0.02 -0.01 -0.04 1.68 1.67 1yv4A1 LYS 33 HE2 0.05 0.01 -0.04 -0.04 2.99 2.97 1yv4A1 LYS 33 HE3 0.04 -0.05 -0.09 -0.04 2.99 2.85 1yv4A1 ASN 34 H -0.11 0.52 0.28 -0.55 8.53 8.67 1yv4A1 ASN 34 HA -0.16 0.12 0.17 -0.75 4.76 4.14 1yv4A1 ASN 34 HB2 -0.26 0.07 0.07 -0.04 2.88 2.72 1yv4A1 ASN 34 HB3 -0.50 -0.10 0.05 -0.04 2.79 2.19 1yv4A1 ASN 34 HD21 -1.32 0.60 0.08 -0.04 7.03 6.35 1yv4A1 ASN 34 HD22 -2.54 -0.21 -0.29 -0.04 7.74 4.66 1yv4A1 THR 35 H -0.37 0.20 0.10 -0.55 8.28 7.66 1yv4A1 THR 35 HA -0.20 0.11 0.90 -0.75 4.39 4.44 1yv4A1 THR 35 HB -1.13 0.01 0.04 -0.04 4.32 3.19 1yv4A1 THR 35 HG23 -0.14 0.00 -0.19 -0.04 1.22 0.85 1yv4A1 PHE 36 H 0.02 0.64 0.34 -0.55 8.34 8.80 1yv4A1 PHE 36 HA -0.22 0.31 0.98 -0.75 4.62 4.94 1yv4A1 PHE 36 HB2 -0.12 0.00 0.08 -0.04 3.15 3.07 1yv4A1 PHE 36 HB3 -0.09 -0.04 -0.23 -0.04 3.06 2.65 1yv4A1 PHE 36 HD2 -0.18 0.06 -0.27 -0.04 7.28 6.85 1yv4A1 PHE 36 HE2 -0.29 0.02 -0.16 -0.04 7.38 6.92 1yv4A1 PHE 36 HZ -0.84 -0.05 -0.15 -0.04 7.32 6.24 1yv4A1 ILE 37 H 0.03 0.77 0.29 -0.55 8.25 8.79 1yv4A1 ILE 37 HA 0.09 0.17 0.84 -0.75 4.18 4.52 1yv4A1 ILE 37 HB 0.05 0.02 0.21 -0.04 1.89 2.13 1yv4A1 ILE 37 HG12 -0.84 -0.05 -0.11 -0.04 1.49 0.44 1yv4A1 ILE 37 HG13 -0.33 -0.04 -0.20 -0.04 1.21 0.60 1yv4A1 ILE 37 HG23 0.11 -0.02 -0.17 -0.04 0.93 0.81 1yv4A1 ILE 37 HD13 -0.04 0.01 -0.08 -0.04 0.88 0.73 1yv4A1 TYR 38 H 0.34 0.69 0.24 -0.55 8.29 9.00 1yv4A1 TYR 38 HA 0.08 0.27 0.60 -0.75 4.56 4.76 1yv4A1 TYR 38 HB2 0.04 -0.00 -0.15 -0.04 3.06 2.90 1yv4A1 TYR 38 HB3 0.17 -0.00 0.09 -0.04 2.98 3.19 1yv4A1 TYR 38 HD2 -0.14 0.06 -0.28 -0.04 7.15 6.76 1yv4A1 TYR 38 HE2 -0.19 0.12 -0.14 -0.04 6.85 6.60 1yv4A1 SER 39 H 0.08 0.60 0.27 -0.55 8.46 8.85 1yv4A1 SER 39 HA -0.07 -0.05 0.53 -0.75 4.49 4.14 1yv4A1 SER 39 HB2 0.32 0.07 -0.28 -0.04 3.95 4.02 1yv4A1 SER 39 HB3 0.25 0.00 -0.25 -0.04 3.93 3.89 1yv4A1 ARG 40 H 0.03 0.06 0.13 -0.55 8.46 8.14 1yv4A1 ARG 40 HA 0.06 0.16 0.63 -0.75 4.34 4.44 1yv4A1 ARG 40 HB2 0.07 0.02 0.15 -0.04 1.90 2.10 1yv4A1 ARG 40 HB3 0.04 0.03 0.14 -0.04 1.80 1.97 1yv4A1 ARG 40 HG2 0.06 -0.01 0.11 -0.04 1.67 1.80 1yv4A1 ARG 40 HG3 0.10 -0.14 -0.15 -0.04 1.67 1.44 1yv4A1 ARG 40 HD2 0.06 0.01 0.03 -0.04 3.22 3.28 1yv4A1 ARG 40 HD3 0.04 0.04 0.04 -0.04 3.22 3.30 1yv4A1 PRO 41 HA 0.32 0.16 0.32 -0.51 4.44 4.73 1yv4A1 PRO 41 HB2 0.33 0.01 0.03 -0.04 2.28 2.61 1yv4A1 PRO 41 HB3 0.23 0.07 0.07 -0.04 2.02 2.35 1yv4A1 PRO 41 HG2 0.07 0.04 0.08 -0.04 2.03 2.18 1yv4A1 PRO 41 HG3 0.03 0.11 0.06 -0.04 2.03 2.19 1yv4A1 PRO 41 HD2 0.10 0.06 0.19 -0.04 3.68 3.99 1yv4A1 PRO 41 HD3 0.07 0.16 0.22 -0.04 3.65 4.06 1yv4A1 GLU 42 H 0.17 0.10 -0.17 -0.55 8.60 8.16 1yv4A1 GLU 42 HA 0.17 0.06 0.14 -0.75 4.29 3.90 1yv4A1 GLU 42 HB2 0.12 -0.00 0.07 -0.04 2.09 2.24 1yv4A1 GLU 42 HB3 0.09 0.03 0.07 -0.04 1.99 2.14 1yv4A1 GLU 42 HG2 0.04 -0.01 0.05 -0.04 2.34 2.37 1yv4A1 GLU 42 HG3 0.05 0.02 -0.00 -0.04 2.34 2.36 1yv4A1 PRO 43 HA 0.11 0.07 0.41 -0.51 4.44 4.52 1yv4A1 PRO 43 HB2 0.25 0.08 -0.00 -0.04 2.28 2.56 1yv4A1 PRO 43 HB3 0.11 0.04 0.08 -0.04 2.02 2.20 1yv4A1 PRO 43 HG2 0.09 0.03 0.04 -0.04 2.03 2.14 1yv4A1 PRO 43 HG3 0.07 0.04 0.01 -0.04 2.03 2.11 1yv4A1 PRO 43 HD2 0.15 0.30 -0.17 -0.04 3.68 3.93 1yv4A1 PRO 43 HD3 0.11 0.00 0.04 -0.04 3.65 3.75 1yv4A1 VAL 44 H 0.28 0.33 -0.38 -0.55 8.24 7.92 1yv4A1 VAL 44 HA 0.20 0.05 0.50 -0.75 4.13 4.13 1yv4A1 VAL 44 HB 0.48 0.13 0.08 -0.04 2.12 2.77 1yv4A1 VAL 44 HG13 0.43 -0.01 -0.13 -0.04 0.97 1.22 1yv4A1 VAL 44 HG23 0.29 0.01 -0.11 -0.04 0.95 1.09 1yv4A1 LYS 45 H 0.12 0.51 0.06 -0.55 8.42 8.56 1yv4A1 LYS 45 HA -0.66 0.04 0.55 -0.75 4.32 3.49 1yv4A1 LYS 45 HB2 -0.36 -0.00 0.09 -0.04 1.87 1.56 1yv4A1 LYS 45 HB3 -0.23 0.03 0.05 -0.04 1.79 1.59 1yv4A1 LYS 45 HG2 -0.66 0.15 0.10 -0.04 1.46 1.02 1yv4A1 LYS 45 HG3 -1.99 -0.04 0.13 -0.04 1.46 -0.48 1yv4A1 LYS 45 HD2 -0.38 -0.06 -0.01 -0.04 1.69 1.19 1yv4A1 LYS 45 HD3 -0.28 -0.02 -0.02 -0.04 1.68 1.31 1yv4A1 LYS 45 HE2 -0.45 0.15 -0.04 -0.04 2.99 2.61 1yv4A1 LYS 45 HE3 -1.10 -0.05 -0.00 -0.04 2.99 1.79 1yv4A1 ALA 46 H -0.02 0.53 -0.27 -0.55 8.40 8.09 1yv4A1 ALA 46 HA -0.08 0.00 0.38 -0.75 4.34 3.88 1yv4A1 ALA 46 HB3 0.01 0.02 0.07 -0.04 1.41 1.48 1yv4A1 ILE 47 H -0.02 0.45 -0.57 -0.55 8.25 7.56 1yv4A1 ILE 47 HA -0.02 -0.05 0.32 -0.75 4.18 3.68 1yv4A1 ILE 47 HB -0.09 0.15 0.07 -0.04 1.89 1.98 1yv4A1 ILE 47 HG12 0.03 -0.15 0.07 -0.04 1.49 1.40 1yv4A1 ILE 47 HG13 0.09 0.13 0.15 -0.04 1.21 1.54 1yv4A1 ILE 47 HG23 -0.13 -0.04 -0.13 -0.04 0.93 0.58 1yv4A1 ILE 47 HD13 -0.22 -0.00 0.04 -0.04 0.88 0.66 1yv4A1 CYS 48 H -0.15 0.56 -0.46 -0.55 8.50 7.90 1yv4A1 CYS 48 HA -0.10 0.14 0.42 -0.75 4.58 4.29 1yv4A1 CYS 48 HB2 -0.22 0.27 -0.40 -0.04 2.97 2.57 1yv4A1 CYS 48 HB3 -0.14 -0.16 -0.21 -0.04 2.97 2.41 1yv4A1 LYS 49 H -0.09 0.46 -0.28 -0.55 8.42 7.96 1yv4A1 LYS 49 HA -0.09 -0.04 0.44 -0.75 4.32 3.88 1yv4A1 LYS 49 HB2 -0.07 0.01 0.14 -0.04 1.87 1.91 1yv4A1 LYS 49 HB3 -0.05 0.07 0.13 -0.04 1.79 1.90 1yv4A1 LYS 49 HG2 -0.04 -0.03 -0.02 -0.04 1.46 1.34 1yv4A1 LYS 49 HG3 -0.04 -0.01 -0.18 -0.04 1.46 1.19 1yv4A1 LYS 49 HD2 -0.07 0.00 0.07 -0.04 1.69 1.66 1yv4A1 LYS 49 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.59 1yv4A1 LYS 49 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.89 1yv4A1 LYS 49 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1yv4A1 GLY 50 H -0.07 0.12 0.15 -0.55 8.43 8.09 1yv4A1 GLY 50 HA2 -0.04 -0.04 0.29 -0.51 4.01 3.71 1yv4A1 GLY 50 HA3 -0.04 0.12 0.34 -0.51 4.01 3.92 1yv4A1 ILE 51 H -0.07 0.60 -0.30 -0.55 8.25 7.93 1yv4A1 ILE 51 HA -0.04 0.05 0.45 -0.75 4.18 3.88 1yv4A1 ILE 51 HB -0.07 0.04 0.01 -0.04 1.89 1.83 1yv4A1 ILE 51 HG12 -0.04 -0.04 -0.15 -0.04 1.49 1.22 1yv4A1 ILE 51 HG13 -0.05 0.14 -0.28 -0.04 1.21 0.97 1yv4A1 ILE 51 HG23 -0.04 -0.00 -0.24 -0.04 0.93 0.60 1yv4A1 ILE 51 HD13 -0.06 -0.01 -0.09 -0.04 0.88 0.69 1yv4A1 ILE 52 H -0.03 0.14 0.16 -0.55 8.25 7.97 1yv4A1 ILE 52 HA -0.04 0.02 0.79 -0.75 4.18 4.19 1yv4A1 ILE 52 HB -0.02 -0.03 0.21 -0.04 1.89 2.01 1yv4A1 ILE 52 HG12 -0.03 0.18 -0.03 -0.04 1.49 1.57 1yv4A1 ILE 52 HG13 -0.02 0.00 -0.01 -0.04 1.21 1.14 1yv4A1 ILE 52 HG23 -0.02 0.00 -0.04 -0.04 0.93 0.83 1yv4A1 ILE 52 HD13 -0.04 -0.00 -0.28 -0.04 0.88 0.52 1yv4A1 ALA 53 H -0.02 0.07 0.14 -0.55 8.40 8.04 1yv4A1 ALA 53 HA -0.01 0.02 0.46 -0.75 4.34 4.06 1yv4A1 ALA 53 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1yv4A1 SER 54 H -0.00 0.02 0.20 -0.55 8.46 8.13 1yv4A1 SER 54 HA -0.00 0.37 0.51 -0.75 4.49 4.61 1yv4A1 SER 54 HB2 0.02 -0.03 0.15 -0.04 3.95 4.05 1yv4A1 SER 54 HB3 0.01 -0.05 0.11 -0.04 3.93 3.96 1yv4A1 LYS 55 H -0.01 0.51 0.30 -0.55 8.42 8.66 1yv4A1 LYS 55 HA -0.01 0.04 0.71 -0.75 4.32 4.30 1yv4A1 LYS 55 HB2 -0.02 0.11 -0.31 -0.04 1.87 1.60 1yv4A1 LYS 55 HB3 -0.03 -0.03 -0.03 -0.04 1.79 1.66 1yv4A1 LYS 55 HG2 -0.03 0.15 -0.15 -0.04 1.46 1.39 1yv4A1 LYS 55 HG3 -0.02 -0.04 0.08 -0.04 1.46 1.44 1yv4A1 LYS 55 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1yv4A1 LYS 55 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.54 1yv4A1 LYS 55 HE2 -0.04 -0.01 -0.10 -0.04 2.99 2.81 1yv4A1 LYS 55 HE3 -0.04 0.03 -0.11 -0.04 2.99 2.83 1yv4A1 ASN 56 H -0.02 0.13 0.14 -0.55 8.53 8.23 1yv4A1 ASN 56 HA -0.04 0.27 0.98 -0.75 4.76 5.21 1yv4A1 ASN 56 HB2 -0.03 -0.01 0.13 -0.04 2.88 2.93 1yv4A1 ASN 56 HB3 -0.04 -0.02 -0.07 -0.04 2.79 2.62 1yv4A1 ASN 56 HD21 -0.01 0.01 -0.09 -0.04 7.03 6.90 1yv4A1 ASN 56 HD22 -0.02 0.05 -0.06 -0.04 7.74 7.66 1yv4A1 VAL 57 H -0.07 0.72 0.38 -0.55 8.24 8.72 1yv4A1 VAL 57 HA -0.06 0.12 0.91 -0.75 4.13 4.34 1yv4A1 VAL 57 HB -0.10 -0.03 0.05 -0.04 2.12 2.00 1yv4A1 VAL 57 HG13 -0.09 0.03 -0.20 -0.04 0.97 0.66 1yv4A1 VAL 57 HG23 -0.06 0.04 -0.24 -0.04 0.95 0.64 1yv4A1 LEU 58 H -0.08 0.18 0.11 -0.55 8.37 8.03 1yv4A1 LEU 58 HA -0.15 0.12 0.62 -0.75 4.35 4.19 1yv4A1 LEU 58 HB2 -0.06 -0.13 -0.02 -0.04 1.64 1.39 1yv4A1 LEU 58 HB3 -0.06 0.03 0.07 -0.04 1.64 1.64 1yv4A1 LEU 58 HG -0.08 0.24 -0.20 -0.04 1.64 1.56 1yv4A1 LEU 58 HD13 -0.06 -0.04 -0.51 -0.04 0.93 0.28 1yv4A1 LEU 58 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 1yv4A1 THR 59 H -0.33 0.49 0.28 -0.55 8.28 8.17 1yv4A1 THR 59 HA -0.15 0.05 0.37 -0.75 4.39 3.90 1yv4A1 THR 59 HB 0.02 -0.07 0.11 -0.04 4.32 4.33 1yv4A1 THR 59 HG23 -1.01 0.06 0.08 -0.04 1.22 0.31 1yv4A1 THR 60 H -0.01 0.10 0.20 -0.55 8.28 8.02 1yv4A1 THR 60 HA -0.03 0.18 0.53 -0.75 4.39 4.32 1yv4A1 THR 60 HB -0.02 -0.02 0.09 -0.04 4.32 4.33 1yv4A1 THR 60 HG23 -0.03 0.02 0.03 -0.04 1.22 1.19 1yv4A1 SER 61 H 0.05 0.04 -0.02 -0.55 8.46 7.99 1yv4A1 SER 61 HA -0.03 0.16 0.78 -0.75 4.49 4.64 1yv4A1 SER 61 HB2 -0.14 -0.03 0.01 -0.04 3.95 3.76 1yv4A1 SER 61 HB3 -0.21 0.12 0.08 -0.04 3.93 3.89 1yv4A1 GLU 62 H -0.04 0.11 0.06 -0.55 8.60 8.18 1yv4A1 GLU 62 HA 0.17 0.16 0.45 -0.75 4.29 4.31 1yv4A1 GLU 62 HB2 -0.04 -0.01 -0.00 -0.04 2.09 2.00 1yv4A1 GLU 62 HB3 0.04 0.01 -0.15 -0.04 1.99 1.85 1yv4A1 GLU 62 HG2 0.06 -0.05 -0.21 -0.04 2.34 2.09 1yv4A1 GLU 62 HG3 0.01 0.01 -0.09 -0.04 2.34 2.23 1yv4A1 PHE 63 H 0.42 0.64 0.24 -0.55 8.34 9.09 1yv4A1 PHE 63 HA 0.03 0.14 0.73 -0.75 4.62 4.77 1yv4A1 PHE 63 HB2 0.48 0.03 0.02 -0.04 3.15 3.64 1yv4A1 PHE 63 HB3 0.29 0.08 0.02 -0.04 3.06 3.40 1yv4A1 PHE 63 HD2 0.14 0.05 -0.23 -0.04 7.28 7.20 1yv4A1 PHE 63 HE2 0.06 -0.07 -0.14 -0.04 7.38 7.18 1yv4A1 PHE 63 HZ 0.07 0.10 -0.08 -0.04 7.32 7.37 1yv4A1 TYR 64 H 0.31 0.19 0.18 -0.55 8.29 8.43 1yv4A1 TYR 64 HA 0.19 0.14 0.87 -0.75 4.56 5.00 1yv4A1 TYR 64 HB2 0.34 0.09 0.26 -0.04 3.06 3.72 1yv4A1 TYR 64 HB3 0.30 0.02 0.00 -0.04 2.98 3.26 1yv4A1 TYR 64 HD2 0.13 0.09 0.06 -0.04 7.15 7.38 1yv4A1 TYR 64 HE2 0.08 -0.01 -0.01 -0.04 6.85 6.87 1yv4A1 LEU 65 H 0.27 0.85 0.53 -0.55 8.37 9.47 1yv4A1 LEU 65 HA 0.17 0.30 1.13 -0.75 4.35 5.19 1yv4A1 LEU 65 HB2 0.15 -0.07 0.01 -0.04 1.64 1.69 1yv4A1 LEU 65 HB3 0.10 -0.01 -0.04 -0.04 1.64 1.64 1yv4A1 LEU 65 HG 0.28 0.06 -0.27 -0.04 1.64 1.66 1yv4A1 LEU 65 HD13 0.25 -0.01 -0.18 -0.04 0.93 0.95 1yv4A1 LEU 65 HD23 0.08 0.03 -0.21 -0.04 0.89 0.75 1yv4A1 SER 66 H 0.10 0.81 0.35 -0.55 8.46 9.17 1yv4A1 SER 66 HA 0.03 0.17 0.93 -0.75 4.49 4.87 1yv4A1 SER 66 HB2 0.04 -0.05 0.13 -0.04 3.95 4.03 1yv4A1 SER 66 HB3 -0.05 -0.05 0.06 -0.04 3.93 3.85 1yv4A1 ASP 67 H 0.03 0.70 0.32 -0.55 8.40 8.90 1yv4A1 ASP 67 HA 0.00 0.18 0.97 -0.75 4.63 5.04 1yv4A1 ASP 67 HB2 0.04 0.13 0.17 -0.04 2.71 3.01 1yv4A1 ASP 67 HB3 0.03 0.01 -0.13 -0.04 2.70 2.56 1yv4A1 CYS 68 H -0.02 0.68 0.32 -0.55 8.50 8.93 1yv4A1 CYS 68 HA 0.02 0.14 0.76 -0.75 4.58 4.74 1yv4A1 CYS 68 HB2 -0.18 0.05 0.24 -0.04 2.97 3.04 1yv4A1 CYS 68 HB3 -0.39 -0.00 -0.07 -0.04 2.97 2.46 1yv4A1 ASN 69 H 0.12 0.64 0.31 -0.55 8.53 9.06 1yv4A1 ASN 69 HA 0.13 0.23 1.05 -0.75 4.76 5.42 1yv4A1 ASN 69 HB2 0.06 -0.03 0.15 -0.04 2.88 3.02 1yv4A1 ASN 69 HB3 0.05 0.06 0.06 -0.04 2.79 2.92 1yv4A1 ASN 69 HD21 0.04 -0.05 -0.11 -0.04 7.03 6.87 1yv4A1 ASN 69 HD22 0.04 0.00 -0.06 -0.04 7.74 7.68 1yv4A1 VAL 70 H 0.10 0.53 0.29 -0.55 8.24 8.62 1yv4A1 VAL 70 HA -0.42 -0.01 0.29 -0.75 4.13 3.24 1yv4A1 VAL 70 HB -0.09 0.10 0.15 -0.04 2.12 2.24 1yv4A1 VAL 70 HG13 -0.03 0.00 0.01 -0.04 0.97 0.91 1yv4A1 VAL 70 HG23 -0.36 0.02 -0.01 -0.04 0.95 0.55 1yv4A1 THR 71 H -0.23 0.71 0.40 -0.55 8.28 8.61 1yv4A1 THR 71 HA -0.05 0.15 0.82 -0.75 4.39 4.56 1yv4A1 THR 71 HB -0.05 -0.15 0.18 -0.04 4.32 4.26 1yv4A1 THR 71 HG23 -0.05 0.01 -0.14 -0.04 1.22 1.00 1yv4A1 SER 72 H -0.04 0.10 0.10 -0.55 8.46 8.08 1yv4A1 SER 72 HA -0.04 0.19 0.73 -0.75 4.49 4.62 1yv4A1 SER 72 HB2 -0.02 0.02 0.14 -0.04 3.95 4.04 1yv4A1 SER 72 HB3 -0.02 -0.01 0.11 -0.04 3.93 3.97 1yv4A1 ARG 73 H -0.07 0.05 -0.34 -0.55 8.46 7.54 1yv4A1 ARG 73 HA -0.05 0.20 0.79 -0.75 4.34 4.52 1yv4A1 ARG 73 HB2 -0.07 -0.07 0.08 -0.04 1.90 1.80 1yv4A1 ARG 73 HB3 -0.05 0.09 -0.03 -0.04 1.80 1.77 1yv4A1 ARG 73 HG2 -0.03 0.06 -0.04 -0.04 1.67 1.62 1yv4A1 ARG 73 HG3 -0.04 -0.11 -0.20 -0.04 1.67 1.29 1yv4A1 ARG 73 HD2 -0.03 0.04 -0.03 -0.04 3.22 3.16 1yv4A1 ARG 73 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.11 1yv4A1 PRO 74 HA -0.11 0.02 0.36 -0.51 4.44 4.20 1yv4A1 PRO 74 HB2 -0.03 -0.01 0.06 -0.04 2.28 2.26 1yv4A1 PRO 74 HB3 -0.03 0.07 0.05 -0.04 2.02 2.07 1yv4A1 PRO 74 HG2 -0.02 0.01 0.06 -0.04 2.03 2.04 1yv4A1 PRO 74 HG3 -0.03 0.06 0.03 -0.04 2.03 2.04 1yv4A1 PRO 74 HD2 -0.04 0.06 0.19 -0.04 3.68 3.86 1yv4A1 PRO 74 HD3 -0.04 0.33 0.04 -0.04 3.65 3.94 1yv4A1 CYS 75 H -0.18 0.19 0.13 -0.55 8.50 8.10 1yv4A1 CYS 75 HA -0.13 0.06 0.25 -0.75 4.58 4.01 1yv4A1 CYS 75 HB2 0.01 -0.04 -0.23 -0.04 2.97 2.68 1yv4A1 CYS 75 HB3 0.02 0.04 0.11 -0.04 2.97 3.10 1yv4A1 LYS 76 H -0.35 0.45 -0.28 -0.55 8.42 7.69 1yv4A1 LYS 76 HA -0.03 0.04 0.72 -0.75 4.32 4.30 1yv4A1 LYS 76 HB2 -0.11 0.01 0.05 -0.04 1.87 1.78 1yv4A1 LYS 76 HB3 -0.05 -0.06 -0.00 -0.04 1.79 1.63 1yv4A1 LYS 76 HG2 -0.03 0.03 -0.12 -0.04 1.46 1.30 1yv4A1 LYS 76 HG3 -0.06 0.26 -0.34 -0.04 1.46 1.27 1yv4A1 LYS 76 HD2 -0.04 -0.06 -0.06 -0.04 1.69 1.48 1yv4A1 LYS 76 HD3 -0.03 -0.05 -0.03 -0.04 1.68 1.53 1yv4A1 LYS 76 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.85 1yv4A1 LYS 76 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.84 1yv4A1 TYR 77 H 0.14 0.10 0.04 -0.55 8.29 8.03 1yv4A1 TYR 77 HA -0.02 0.25 0.94 -0.75 4.56 4.98 1yv4A1 TYR 77 HB2 -0.04 -0.16 -0.21 -0.04 3.06 2.60 1yv4A1 TYR 77 HB3 -0.03 0.05 -0.23 -0.04 2.98 2.73 1yv4A1 TYR 77 HD2 -0.04 -0.07 -0.65 -0.04 7.15 6.35 1yv4A1 TYR 77 HE2 -0.04 0.19 -0.31 -0.04 6.85 6.64 1yv4A1 LYS 78 H 0.09 0.83 0.30 -0.55 8.42 9.08 1yv4A1 LYS 78 HA 0.03 0.09 0.87 -0.75 4.32 4.56 1yv4A1 LYS 78 HB2 0.03 0.09 0.14 -0.04 1.87 2.08 1yv4A1 LYS 78 HB3 0.02 0.04 0.01 -0.04 1.79 1.81 1yv4A1 LYS 78 HG2 0.01 0.03 0.09 -0.04 1.46 1.54 1yv4A1 LYS 78 HG3 0.00 -0.03 -0.09 -0.04 1.46 1.30 1yv4A1 LYS 78 HD2 0.01 0.03 0.01 -0.04 1.69 1.69 1yv4A1 LYS 78 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 1yv4A1 LYS 78 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 1yv4A1 LYS 78 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1yv4A1 LEU 79 H 0.01 0.14 0.16 -0.55 8.37 8.13 1yv4A1 LEU 79 HA 0.01 0.30 0.88 -0.75 4.35 4.78 1yv4A1 LEU 79 HB2 -0.04 -0.01 0.06 -0.04 1.64 1.60 1yv4A1 LEU 79 HB3 -0.03 -0.04 0.16 -0.04 1.64 1.69 1yv4A1 LEU 79 HG -0.03 -0.04 -0.32 -0.04 1.64 1.20 1yv4A1 LEU 79 HD13 -0.05 0.05 -0.08 -0.04 0.93 0.81 1yv4A1 LEU 79 HD23 -0.09 0.05 0.00 -0.04 0.89 0.81 1yv4A1 LYS 80 H 0.02 0.69 0.35 -0.55 8.42 8.92 1yv4A1 LYS 80 HA 0.01 0.13 0.94 -0.75 4.32 4.65 1yv4A1 LYS 80 HB2 0.03 0.02 -0.06 -0.04 1.87 1.82 1yv4A1 LYS 80 HB3 0.03 -0.06 0.07 -0.04 1.79 1.79 1yv4A1 LYS 80 HG2 0.02 0.00 0.03 -0.04 1.46 1.48 1yv4A1 LYS 80 HG3 0.03 -0.03 -0.06 -0.04 1.46 1.36 1yv4A1 LYS 80 HD2 0.05 -0.08 -0.32 -0.04 1.69 1.29 1yv4A1 LYS 80 HD3 0.03 0.03 -0.09 -0.04 1.68 1.62 1yv4A1 LYS 80 HE2 0.03 -0.06 0.00 -0.04 2.99 2.92 1yv4A1 LYS 80 HE3 0.04 0.10 0.09 -0.04 2.99 3.17 1yv4A1 LYS 81 H 0.02 0.17 0.17 -0.55 8.42 8.23 1yv4A1 LYS 81 HA 0.05 0.33 1.07 -0.75 4.32 5.01 1yv4A1 LYS 81 HB2 0.01 -0.05 0.18 -0.04 1.87 1.98 1yv4A1 LYS 81 HB3 0.04 0.03 0.11 -0.04 1.79 1.93 1yv4A1 LYS 81 HG2 -0.03 0.11 0.03 -0.04 1.46 1.53 1yv4A1 LYS 81 HG3 -0.03 -0.07 -0.09 -0.04 1.46 1.23 1yv4A1 LYS 81 HD2 -0.09 -0.00 -0.03 -0.04 1.69 1.52 1yv4A1 LYS 81 HD3 -0.13 0.00 -0.16 -0.04 1.68 1.34 1yv4A1 LYS 81 HE2 -0.06 0.00 -0.04 -0.04 2.99 2.85 1yv4A1 LYS 81 HE3 -0.04 0.01 0.00 -0.04 2.99 2.92 1yv4A1 SER 82 H 0.12 0.63 0.41 -0.55 8.46 9.08 1yv4A1 SER 82 HA 0.10 0.14 0.59 -0.75 4.49 4.56 1yv4A1 SER 82 HB2 0.09 -0.00 0.08 -0.04 3.95 4.08 1yv4A1 SER 82 HB3 0.08 0.06 -0.13 -0.04 3.93 3.90 1yv4A1 THR 83 H 0.10 0.24 0.18 -0.55 8.28 8.26 1yv4A1 THR 83 HA 0.15 0.33 1.03 -0.75 4.39 5.16 1yv4A1 THR 83 HB 0.05 -0.03 0.14 -0.04 4.32 4.45 1yv4A1 THR 83 HG23 -0.06 -0.01 -0.18 -0.04 1.22 0.93 1yv4A1 ASN 84 H 0.21 0.61 0.36 -0.55 8.53 9.17 1yv4A1 ASN 84 HA 0.10 0.08 0.64 -0.75 4.76 4.82 1yv4A1 ASN 84 HB2 0.13 -0.04 -0.33 -0.04 2.88 2.60 1yv4A1 ASN 84 HB3 0.19 0.09 -0.05 -0.04 2.79 2.98 1yv4A1 ASN 84 HD21 0.07 0.00 0.01 -0.04 7.03 7.07 1yv4A1 ASN 84 HD22 0.09 -0.03 -0.04 -0.04 7.74 7.73 1yv4A1 LYS 85 H 0.10 0.14 0.18 -0.55 8.42 8.28 1yv4A1 LYS 85 HA 0.11 0.23 0.77 -0.75 4.32 4.68 1yv4A1 LYS 85 HB2 0.03 -0.05 0.05 -0.04 1.87 1.86 1yv4A1 LYS 85 HB3 -0.05 0.03 0.02 -0.04 1.79 1.75 1yv4A1 LYS 85 HG2 0.02 0.19 -0.35 -0.04 1.46 1.28 1yv4A1 LYS 85 HG3 0.04 -0.16 -0.12 -0.04 1.46 1.18 1yv4A1 LYS 85 HD2 0.00 -0.07 -0.04 -0.04 1.69 1.54 1yv4A1 LYS 85 HD3 -0.03 0.15 -0.07 -0.04 1.68 1.69 1yv4A1 LYS 85 HE2 -0.01 0.13 -0.23 -0.04 2.99 2.83 1yv4A1 LYS 85 HE3 0.00 -0.11 -0.12 -0.04 2.99 2.72 1yv4A1 PHE 86 H -0.47 0.27 0.26 -0.55 8.34 7.86 1yv4A1 PHE 86 HA -0.04 -0.03 0.68 -0.75 4.62 4.47 1yv4A1 PHE 86 HB2 -0.26 0.08 -0.01 -0.04 3.15 2.92 1yv4A1 PHE 86 HB3 0.13 0.04 -0.18 -0.04 3.06 3.02 1yv4A1 PHE 86 HD2 -0.13 0.05 -0.35 -0.04 7.28 6.81 1yv4A1 PHE 86 HE2 -0.42 0.00 -0.11 -0.04 7.38 6.81 1yv4A1 PHE 86 HZ -0.67 0.01 -0.07 -0.04 7.32 6.55 1yv4A1 CYS 87 H -0.12 0.77 0.29 -0.55 8.50 8.89 1yv4A1 CYS 87 HA -0.16 0.41 0.95 -0.75 4.58 5.02 1yv4A1 CYS 87 HB2 -0.08 -0.12 -0.53 -0.04 2.97 2.20 1yv4A1 CYS 87 HB3 -0.12 0.01 0.05 -0.04 2.97 2.88 1yv4A1 VAL 88 H -0.12 0.68 0.36 -0.55 8.24 8.62 1yv4A1 VAL 88 HA -0.07 0.07 1.02 -0.75 4.13 4.40 1yv4A1 VAL 88 HB -0.08 0.07 0.06 -0.04 2.12 2.14 1yv4A1 VAL 88 HG13 0.29 -0.01 -0.14 -0.04 0.97 1.06 1yv4A1 VAL 88 HG23 -0.10 0.01 -0.14 -0.04 0.95 0.68 1yv4A1 THR 89 H 0.05 0.53 0.22 -0.55 8.28 8.53 1yv4A1 THR 89 HA -0.01 0.16 0.80 -0.75 4.39 4.59 1yv4A1 THR 89 HB 0.15 -0.12 0.12 -0.04 4.32 4.42 1yv4A1 THR 89 HG23 0.08 0.01 -0.22 -0.04 1.22 1.05 1yv4A1 CYS 90 H -0.05 0.76 0.30 -0.55 8.50 8.96 1yv4A1 CYS 90 HA -0.10 0.19 0.82 -0.75 4.58 4.73 1yv4A1 CYS 90 HB2 -0.06 0.05 0.08 -0.04 2.97 2.99 1yv4A1 CYS 90 HB3 -0.09 0.02 -0.13 -0.04 2.97 2.73 1yv4A1 GLU 91 H -0.08 0.71 0.16 -0.55 8.60 8.85 1yv4A1 GLU 91 HA -0.03 0.22 0.56 -0.75 4.29 4.29 1yv4A1 GLU 91 HB2 0.00 -0.04 -0.25 -0.04 2.09 1.76 1yv4A1 GLU 91 HB3 -0.01 0.01 -0.01 -0.04 1.99 1.94 1yv4A1 GLU 91 HG2 -0.00 0.00 -0.15 -0.04 2.34 2.14 1yv4A1 GLU 91 HG3 -0.00 0.03 0.09 -0.04 2.34 2.41 1yv4A1 ASN 92 H -0.03 0.70 0.29 -0.55 8.53 8.94 1yv4A1 ASN 92 HA -0.04 -0.04 0.42 -0.75 4.76 4.35 1yv4A1 ASN 92 HB2 -0.02 -0.03 0.02 -0.04 2.88 2.81 1yv4A1 ASN 92 HB3 -0.03 0.05 0.06 -0.04 2.79 2.83 1yv4A1 ASN 92 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.97 1yv4A1 ASN 92 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.72 1yv4A1 GLN 93 H -0.08 0.68 -0.10 -0.55 8.47 8.42 1yv4A1 GLN 93 HA -0.12 0.31 0.20 -0.75 4.36 3.99 1yv4A1 GLN 93 HB2 -0.12 0.14 0.00 -0.04 2.15 2.12 1yv4A1 GLN 93 HB3 -0.12 -0.11 0.08 -0.04 2.02 1.83 1yv4A1 GLN 93 HG2 -0.07 0.02 -0.24 -0.04 2.40 2.08 1yv4A1 GLN 93 HG3 -0.06 -0.00 -0.48 -0.04 2.39 1.80 1yv4A1 GLN 93 HE21 -0.04 -0.01 -0.05 -0.04 6.97 6.84 1yv4A1 GLN 93 HE22 -0.04 0.03 -0.11 -0.04 7.69 7.52 1yv4A1 ALA 94 H -0.15 0.43 -0.33 -0.55 8.40 7.80 1yv4A1 ALA 94 HA -0.50 0.23 0.85 -0.75 4.34 4.17 1yv4A1 ALA 94 HB3 -0.41 0.01 -0.03 -0.04 1.41 0.94 1yv4A1 PRO 95 HA -0.25 0.17 0.57 -0.51 4.44 4.43 1yv4A1 PRO 95 HB2 -1.00 -0.01 -0.05 -0.04 2.28 1.18 1yv4A1 PRO 95 HB3 -0.77 0.01 -0.03 -0.04 2.02 1.19 1yv4A1 PRO 95 HG2 -0.14 0.02 -0.16 -0.04 2.03 1.71 1yv4A1 PRO 95 HG3 -0.24 0.05 -0.01 -0.04 2.03 1.79 1yv4A1 PRO 95 HD2 -1.00 0.03 0.19 -0.04 3.68 2.85 1yv4A1 PRO 95 HD3 -0.55 0.24 0.25 -0.04 3.65 3.55 1yv4A1 VAL 96 H -0.11 0.54 0.37 -0.55 8.24 8.49 1yv4A1 VAL 96 HA 0.04 0.24 0.81 -0.75 4.13 4.47 1yv4A1 VAL 96 HB -0.14 0.07 0.04 -0.04 2.12 2.06 1yv4A1 VAL 96 HG13 0.01 -0.00 -0.29 -0.04 0.97 0.64 1yv4A1 VAL 96 HG23 0.01 0.00 -0.19 -0.04 0.95 0.73 1yv4A1 HIS 97 H 0.06 0.19 0.30 -0.55 8.41 8.42 1yv4A1 HIS 97 HA 0.33 0.22 0.40 -0.75 4.63 4.83 1yv4A1 HIS 97 HB2 0.08 -0.16 -0.03 -0.04 3.26 3.11 1yv4A1 HIS 97 HB3 0.12 0.12 -0.08 -0.04 3.20 3.31 1yv4A1 HIS 97 HD2 0.05 -0.10 -0.16 -0.04 6.97 6.72 1yv4A1 HIS 97 HE1 0.07 -0.03 0.03 -0.04 7.75 7.77 1yv4A1 PHE 98 H 0.32 0.26 0.10 -0.55 8.34 8.47 1yv4A1 PHE 98 HA 0.18 0.10 0.88 -0.75 4.62 5.03 1yv4A1 PHE 98 HB2 -0.99 0.03 0.03 -0.04 3.15 2.17 1yv4A1 PHE 98 HB3 -0.74 0.03 0.14 -0.04 3.06 2.44 1yv4A1 PHE 98 HD2 -0.20 0.03 -0.23 -0.04 7.28 6.84 1yv4A1 PHE 98 HE2 -0.54 -0.06 -0.18 -0.04 7.38 6.56 1yv4A1 PHE 98 HZ -0.11 -0.05 -0.22 -0.04 7.32 6.90 1yv4A1 VAL 99 H -0.36 0.61 0.31 -0.55 8.24 8.26 1yv4A1 VAL 99 HA 0.00 0.15 0.82 -0.75 4.13 4.35 1yv4A1 VAL 99 HB -0.14 0.02 -0.06 -0.04 2.12 1.90 1yv4A1 VAL 99 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.78 1yv4A1 VAL 99 HG23 -0.01 -0.03 -0.26 -0.04 0.95 0.60 1yv4A1 GLY 100 H -0.43 0.33 0.28 -0.55 8.43 8.06 1yv4A1 GLY 100 HA2 0.18 0.05 0.40 -0.51 4.01 4.13 1yv4A1 GLY 100 HA3 0.03 0.16 0.36 -0.51 4.01 4.05 1yv4A1 VAL 101 H 0.19 0.16 0.15 -0.55 8.24 8.19 1yv4A1 VAL 101 HA 0.23 0.07 0.78 -0.75 4.13 4.46 1yv4A1 VAL 101 HB 0.15 -0.01 0.13 -0.04 2.12 2.35 1yv4A1 VAL 101 HG13 0.15 0.02 -0.09 -0.04 0.97 1.01 1yv4A1 VAL 101 HG23 0.28 0.00 -0.04 -0.04 0.95 1.15 1yv4A1 GLY 102 H 0.13 0.64 0.17 -0.55 8.43 8.81 1yv4A1 GLY 102 HA2 0.06 -0.03 0.33 -0.51 4.01 3.86 1yv4A1 GLY 102 HA3 0.06 0.09 0.14 -0.51 4.01 3.78 1yv4A1 SER 103 H 0.02 0.42 -0.54 -0.55 8.46 7.81 1yv4A1 SER 103 HA -0.01 0.09 0.55 -0.75 4.49 4.36 1yv4A1 SER 103 HB2 0.01 0.11 -0.32 -0.04 3.95 3.72 1yv4A1 SER 103 HB3 0.01 0.04 -0.16 -0.04 3.93 3.78 1yv4A1 CYS 104 H -0.03 0.19 -0.06 -0.55 8.50 8.05 1yv4A1 CYS 104 HA -0.04 0.17 0.45 -0.75 4.58 4.41 1yv4A1 CYS 104 HB2 -0.03 0.03 -0.00 -0.04 2.97 2.93 1yv4A1 CYS 104 HB3 -0.03 0.04 -0.04 -0.04 2.97 2.90