============================================================================= 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 11.510 24.888 0.619 -99.200 -91.000 TRP6 2 1.020 11.608 23.520 2.544 -99.200 -91.000 PHE 5 1.000 7.754 19.341 4.532 -99.200 -91.000 HIS 9 0.900 3.466 18.599 7.512 -99.200 -91.000 PHE 27 1.000 -2.268 23.275 9.522 -99.200 -91.000 HIS 28 0.900 -9.333 20.227 6.366 -99.200 -91.000 PHE 35 1.000 2.124 22.194 13.112 -99.200 -91.000 TYR 37 0.840 12.015 24.373 18.156 -99.200 -91.000 PHE 62 1.000 15.544 17.010 11.241 -99.200 -91.000 TYR 63 0.840 14.452 19.259 20.226 -99.200 -91.000 TYR 76 0.840 -6.503 19.506 16.896 -99.200 -91.000 PHE 85 1.000 11.312 14.823 9.429 -99.200 -91.000 HIS 96 0.900 2.666 15.769 -0.920 -99.200 -91.000 PHE 97 1.000 5.853 14.410 8.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yv6A1 ASP 2 HA 0.07 0.04 0.20 -0.75 4.63 4.18 1yv6A1 ASP 2 HB2 0.10 -0.11 0.09 -0.04 2.71 2.75 1yv6A1 ASP 2 HB3 0.05 0.08 0.08 -0.04 2.70 2.86 1yv6A1 TRP 3 H 0.28 0.14 0.09 -0.55 7.97 7.94 1yv6A1 TRP 3 HA 0.04 0.32 0.43 -0.75 4.62 4.66 1yv6A1 TRP 3 HB2 -0.01 0.09 0.10 -0.04 3.23 3.37 1yv6A1 TRP 3 HB3 0.01 -0.08 0.13 -0.04 3.23 3.25 1yv6A1 TRP 3 HD1 0.02 -0.01 -0.03 -0.04 7.22 7.16 1yv6A1 TRP 3 HE1 0.04 -0.03 -0.03 -0.04 10.20 10.14 1yv6A1 TRP 3 HE3 -0.03 0.27 0.13 -0.04 7.59 7.93 1yv6A1 TRP 3 HZ2 0.07 -0.06 -0.03 -0.04 7.44 7.37 1yv6A1 TRP 3 HZ3 0.04 0.01 -0.07 -0.04 7.13 7.07 1yv6A1 TRP 3 HH2 0.13 0.01 0.00 -0.04 7.19 7.29 1yv6A1 LEU 4 H 0.10 0.09 -0.11 -0.55 8.37 7.91 1yv6A1 LEU 4 HA -0.29 0.08 0.41 -0.75 4.35 3.79 1yv6A1 LEU 4 HB2 -0.01 -0.00 0.10 -0.04 1.64 1.68 1yv6A1 LEU 4 HB3 -0.01 0.02 0.04 -0.04 1.64 1.64 1yv6A1 LEU 4 HG -0.07 0.02 -0.10 -0.04 1.64 1.44 1yv6A1 LEU 4 HD13 -0.10 0.00 0.04 -0.04 0.93 0.82 1yv6A1 LEU 4 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.82 1yv6A1 THR 5 H 0.02 0.19 -0.23 -0.55 8.28 7.71 1yv6A1 THR 5 HA -0.07 0.04 0.48 -0.75 4.39 4.08 1yv6A1 THR 5 HB 0.02 0.25 0.07 -0.04 4.32 4.62 1yv6A1 THR 5 HG23 -0.05 -0.00 -0.01 -0.04 1.22 1.12 1yv6A1 PHE 6 H 0.17 0.50 -0.17 -0.55 8.34 8.29 1yv6A1 PHE 6 HA 0.11 0.03 0.31 -0.75 4.62 4.31 1yv6A1 PHE 6 HB2 0.15 0.15 -0.07 -0.04 3.15 3.34 1yv6A1 PHE 6 HB3 0.17 0.10 0.10 -0.04 3.06 3.39 1yv6A1 PHE 6 HD2 0.20 0.01 -0.42 -0.04 7.28 7.03 1yv6A1 PHE 6 HE2 0.21 -0.03 -0.33 -0.04 7.38 7.18 1yv6A1 PHE 6 HZ 0.18 -0.02 -0.15 -0.04 7.32 7.30 1yv6A1 GLN 7 H -0.18 0.49 -0.18 -0.55 8.47 8.06 1yv6A1 GLN 7 HA -0.17 -0.00 0.37 -0.75 4.36 3.81 1yv6A1 GLN 7 HB2 -0.39 0.13 0.16 -0.04 2.15 2.00 1yv6A1 GLN 7 HB3 -0.30 -0.05 0.01 -0.04 2.02 1.65 1yv6A1 GLN 7 HG2 -0.94 -0.06 0.03 -0.04 2.40 1.39 1yv6A1 GLN 7 HG3 -1.62 0.29 0.11 -0.04 2.39 1.14 1yv6A1 GLN 7 HE21 -0.24 -0.04 -0.00 -0.04 6.97 6.64 1yv6A1 GLN 7 HE22 -0.28 -0.00 0.01 -0.04 7.69 7.37 1yv6A1 LYS 8 H -0.15 0.35 -0.19 -0.55 8.42 7.88 1yv6A1 LYS 8 HA -0.06 0.03 0.44 -0.75 4.32 3.97 1yv6A1 LYS 8 HB2 -0.12 0.09 0.13 -0.04 1.87 1.93 1yv6A1 LYS 8 HB3 -0.09 -0.06 0.05 -0.04 1.79 1.64 1yv6A1 LYS 8 HG2 -0.08 -0.07 0.05 -0.04 1.46 1.32 1yv6A1 LYS 8 HG3 -0.11 0.33 0.16 -0.04 1.46 1.79 1yv6A1 LYS 8 HD2 -0.07 -0.04 0.01 -0.04 1.69 1.54 1yv6A1 LYS 8 HD3 -0.07 -0.06 -0.02 -0.04 1.68 1.49 1yv6A1 LYS 8 HE2 -0.08 -0.03 -0.15 -0.04 2.99 2.69 1yv6A1 LYS 8 HE3 -0.11 0.07 0.03 -0.04 2.99 2.94 1yv6A1 LYS 9 H -0.21 0.44 -0.24 -0.55 8.42 7.86 1yv6A1 LYS 9 HA -0.05 0.06 0.59 -0.75 4.32 4.17 1yv6A1 LYS 9 HB2 -0.40 0.08 0.11 -0.04 1.87 1.62 1yv6A1 LYS 9 HB3 -0.72 -0.06 0.02 -0.04 1.79 0.99 1yv6A1 LYS 9 HG2 -0.48 -0.04 -0.02 -0.04 1.46 0.88 1yv6A1 LYS 9 HG3 -0.24 0.05 0.04 -0.04 1.46 1.26 1yv6A1 LYS 9 HD2 -0.07 0.01 -0.06 -0.04 1.69 1.53 1yv6A1 LYS 9 HD3 -0.15 -0.03 0.00 -0.04 1.68 1.46 1yv6A1 LYS 9 HE2 -0.20 0.06 0.02 -0.04 2.99 2.82 1yv6A1 LYS 9 HE3 -0.12 -0.05 0.00 -0.04 2.99 2.78 1yv6A1 HIS 10 H -0.34 0.47 -0.05 -0.55 8.41 7.94 1yv6A1 HIS 10 HA -0.48 0.24 1.09 -0.75 4.63 4.73 1yv6A1 HIS 10 HB2 -1.21 0.06 -0.00 -0.04 3.26 2.07 1yv6A1 HIS 10 HB3 -0.66 -0.11 0.16 -0.04 3.20 2.54 1yv6A1 HIS 10 HD2 -0.59 0.00 -0.07 -0.04 6.97 6.26 1yv6A1 HIS 10 HE1 -0.36 -0.10 0.04 -0.04 7.75 7.30 1yv6A1 ILE 11 H -0.04 0.55 0.11 -0.55 8.25 8.32 1yv6A1 ILE 11 HA 0.08 0.22 1.19 -0.75 4.18 4.92 1yv6A1 ILE 11 HB -0.03 0.09 0.20 -0.04 1.89 2.11 1yv6A1 ILE 11 HG12 0.16 0.05 -0.06 -0.04 1.49 1.60 1yv6A1 ILE 11 HG13 0.04 -0.03 -0.24 -0.04 1.21 0.93 1yv6A1 ILE 11 HG23 0.07 -0.03 -0.10 -0.04 0.93 0.83 1yv6A1 ILE 11 HD13 0.16 -0.03 -0.05 -0.04 0.88 0.91 1yv6A1 THR 12 H 0.13 0.62 0.27 -0.55 8.28 8.75 1yv6A1 THR 12 HA 0.00 0.18 0.92 -0.75 4.39 4.74 1yv6A1 THR 12 HB -0.17 0.06 -0.17 -0.04 4.32 3.99 1yv6A1 THR 12 HG23 0.11 -0.01 -0.28 -0.04 1.22 1.00 1yv6A1 ASN 13 H 0.02 0.17 0.11 -0.55 8.53 8.28 1yv6A1 ASN 13 HA 0.14 0.20 0.73 -0.75 4.76 5.07 1yv6A1 ASN 13 HB2 0.06 -0.01 0.13 -0.04 2.88 3.02 1yv6A1 ASN 13 HB3 0.04 0.04 0.03 -0.04 2.79 2.86 1yv6A1 ASN 13 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 1yv6A1 ASN 13 HD22 0.01 0.00 -0.00 -0.04 7.74 7.71 1yv6A1 THR 14 H 0.04 0.16 -0.25 -0.55 8.28 7.68 1yv6A1 THR 14 HA -0.08 0.18 0.74 -0.75 4.39 4.47 1yv6A1 THR 14 HB -0.06 0.08 -0.13 -0.04 4.32 4.17 1yv6A1 THR 14 HG23 -0.13 -0.01 -0.18 -0.04 1.22 0.86 1yv6A1 ARG 15 H -0.66 0.18 0.03 -0.55 8.46 7.46 1yv6A1 ARG 15 HA -0.41 0.13 0.38 -0.75 4.34 3.69 1yv6A1 ARG 15 HB2 -0.91 -0.00 0.08 -0.04 1.90 1.03 1yv6A1 ARG 15 HB3 -0.38 0.03 -0.07 -0.04 1.80 1.33 1yv6A1 ARG 15 HG2 -0.25 0.02 -0.01 -0.04 1.67 1.39 1yv6A1 ARG 15 HG3 -0.73 0.02 -0.03 -0.04 1.67 0.90 1yv6A1 ARG 15 HD2 -0.48 0.00 -0.02 -0.04 3.22 2.68 1yv6A1 ARG 15 HD3 -0.24 -0.01 -0.05 -0.04 3.22 2.88 1yv6A1 ASP 16 H -0.23 0.04 -0.23 -0.55 8.40 7.43 1yv6A1 ASP 16 HA -0.14 0.19 0.63 -0.75 4.63 4.56 1yv6A1 ASP 16 HB2 -0.13 -0.03 0.12 -0.04 2.71 2.63 1yv6A1 ASP 16 HB3 -0.10 0.05 0.04 -0.04 2.70 2.65 1yv6A1 VAL 17 H -0.19 0.38 -0.21 -0.55 8.24 7.68 1yv6A1 VAL 17 HA -0.27 0.01 0.27 -0.75 4.13 3.39 1yv6A1 VAL 17 HB -0.28 -0.01 -0.04 -0.04 2.12 1.75 1yv6A1 VAL 17 HG13 -0.78 -0.01 -0.28 -0.04 0.97 -0.14 1yv6A1 VAL 17 HG23 -0.42 0.05 -0.10 -0.04 0.95 0.43 1yv6A1 ASP 18 H -0.21 0.17 0.08 -0.55 8.40 7.89 1yv6A1 ASP 18 HA -0.10 0.15 0.56 -0.75 4.63 4.48 1yv6A1 ASP 18 HB2 -0.11 0.10 0.14 -0.04 2.71 2.81 1yv6A1 ASP 18 HB3 -0.11 -0.06 0.25 -0.04 2.70 2.73 1yv6A1 CYS 19 H -0.13 0.49 -0.06 -0.55 8.50 8.25 1yv6A1 CYS 19 HA -0.27 0.05 0.19 -0.75 4.58 3.79 1yv6A1 CYS 19 HB2 -0.01 -0.02 -0.04 -0.04 2.97 2.85 1yv6A1 CYS 19 HB3 -0.31 0.05 -0.16 -0.04 2.97 2.51 1yv6A1 ASP 20 H 0.00 0.12 -0.15 -0.55 8.40 7.83 1yv6A1 ASP 20 HA 0.18 0.18 0.33 -0.75 4.63 4.57 1yv6A1 ASP 20 HB2 0.02 -0.04 0.01 -0.04 2.71 2.66 1yv6A1 ASP 20 HB3 0.05 0.11 0.08 -0.04 2.70 2.90 1yv6A1 ASN 21 H -0.05 0.17 -0.46 -0.55 8.53 7.64 1yv6A1 ASN 21 HA -0.01 0.16 0.62 -0.75 4.76 4.77 1yv6A1 ASN 21 HB2 -0.04 -0.08 0.07 -0.04 2.88 2.78 1yv6A1 ASN 21 HB3 -0.06 0.03 0.13 -0.04 2.79 2.84 1yv6A1 ASN 21 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.97 1yv6A1 ASN 21 HD22 -0.03 -0.03 0.00 -0.04 7.74 7.64 1yv6A1 ILE 22 H -0.12 0.48 0.10 -0.55 8.25 8.16 1yv6A1 ILE 22 HA -0.01 0.06 0.44 -0.75 4.18 3.92 1yv6A1 ILE 22 HB -0.16 -0.05 0.05 -0.04 1.89 1.69 1yv6A1 ILE 22 HG12 -0.25 0.04 -0.22 -0.04 1.49 1.02 1yv6A1 ILE 22 HG13 0.10 -0.04 0.05 -0.04 1.21 1.27 1yv6A1 ILE 22 HG23 -0.36 0.07 -0.14 -0.04 0.93 0.46 1yv6A1 ILE 22 HD13 -0.15 0.02 -0.05 -0.04 0.88 0.66 1yv6A1 LEU 23 H -0.20 0.59 -0.05 -0.55 8.37 8.16 1yv6A1 LEU 23 HA -0.19 0.05 0.41 -0.75 4.35 3.87 1yv6A1 LEU 23 HB2 -0.46 0.29 0.01 -0.04 1.64 1.45 1yv6A1 LEU 23 HB3 -0.21 -0.01 -0.10 -0.04 1.64 1.28 1yv6A1 LEU 23 HG -1.24 -0.03 -0.14 -0.04 1.64 0.18 1yv6A1 LEU 23 HD13 -0.34 0.03 -0.12 -0.04 0.93 0.46 1yv6A1 LEU 23 HD23 -0.54 -0.02 -0.11 -0.04 0.89 0.18 1yv6A1 SER 24 H 0.03 0.23 -0.61 -0.55 8.46 7.56 1yv6A1 SER 24 HA 0.11 0.07 0.60 -0.75 4.49 4.52 1yv6A1 SER 24 HB2 0.06 -0.07 0.13 -0.04 3.95 4.03 1yv6A1 SER 24 HB3 0.08 0.10 0.08 -0.04 3.93 4.16 1yv6A1 THR 25 H 0.11 0.29 -0.38 -0.55 8.28 7.75 1yv6A1 THR 25 HA 0.05 0.12 0.52 -0.75 4.39 4.32 1yv6A1 THR 25 HB 0.05 -0.13 0.17 -0.04 4.32 4.37 1yv6A1 THR 25 HG23 0.05 0.04 0.08 -0.04 1.22 1.35 1yv6A1 ASN 26 H 0.03 0.14 0.16 -0.55 8.53 8.32 1yv6A1 ASN 26 HA 0.07 0.14 0.38 -0.75 4.76 4.60 1yv6A1 ASN 26 HB2 -0.00 -0.03 0.10 -0.04 2.88 2.91 1yv6A1 ASN 26 HB3 0.02 0.05 0.06 -0.04 2.79 2.88 1yv6A1 ASN 26 HD21 0.01 0.02 0.05 -0.04 7.03 7.07 1yv6A1 ASN 26 HD22 0.00 -0.01 0.06 -0.04 7.74 7.75 1yv6A1 LEU 27 H -0.07 0.03 -0.22 -0.55 8.37 7.56 1yv6A1 LEU 27 HA -0.18 0.09 0.39 -0.75 4.35 3.90 1yv6A1 LEU 27 HB2 -0.23 -0.05 0.06 -0.04 1.64 1.38 1yv6A1 LEU 27 HB3 -0.45 -0.01 0.02 -0.04 1.64 1.16 1yv6A1 LEU 27 HG -1.17 0.06 -0.21 -0.04 1.64 0.28 1yv6A1 LEU 27 HD13 -0.27 -0.00 0.03 -0.04 0.93 0.65 1yv6A1 LEU 27 HD23 -0.39 -0.00 -0.11 -0.04 0.89 0.34 1yv6A1 PHE 28 H -0.03 0.11 -0.25 -0.55 8.34 7.62 1yv6A1 PHE 28 HA -0.31 0.19 0.80 -0.75 4.62 4.56 1yv6A1 PHE 28 HB2 -0.11 0.08 0.08 -0.04 3.15 3.16 1yv6A1 PHE 28 HB3 -0.18 -0.05 0.07 -0.04 3.06 2.85 1yv6A1 PHE 28 HD2 -0.15 0.09 -0.01 -0.04 7.28 7.17 1yv6A1 PHE 28 HE2 -0.24 0.04 -0.01 -0.04 7.38 7.13 1yv6A1 PHE 28 HZ -0.07 0.18 0.05 -0.04 7.32 7.43 1yv6A1 HIS 29 H 0.06 0.31 -0.10 -0.55 8.41 8.13 1yv6A1 HIS 29 HA 0.07 0.09 0.21 -0.75 4.63 4.24 1yv6A1 HIS 29 HB2 0.03 -0.06 0.12 -0.04 3.26 3.32 1yv6A1 HIS 29 HB3 0.02 0.06 0.02 -0.04 3.20 3.26 1yv6A1 HIS 29 HD2 -0.02 0.11 -0.19 -0.04 6.97 6.83 1yv6A1 HIS 29 HE1 0.04 -0.09 -0.03 -0.04 7.75 7.63 1yv6A1 CYS 30 H 0.12 0.60 -0.05 -0.55 8.50 8.62 1yv6A1 CYS 30 HA 0.23 0.03 0.21 -0.75 4.58 4.29 1yv6A1 CYS 30 HB2 0.13 0.16 -0.12 -0.04 2.97 3.10 1yv6A1 CYS 30 HB3 0.11 -0.13 0.18 -0.04 2.97 3.09 1yv6A1 LYS 31 H 0.03 0.30 -0.17 -0.55 8.42 8.03 1yv6A1 LYS 31 HA 0.13 0.05 0.47 -0.75 4.32 4.20 1yv6A1 LYS 31 HB2 0.05 -0.13 0.14 -0.04 1.87 1.89 1yv6A1 LYS 31 HB3 -0.06 0.13 0.12 -0.04 1.79 1.94 1yv6A1 LYS 31 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.45 1yv6A1 LYS 31 HG3 0.00 -0.03 -0.16 -0.04 1.46 1.22 1yv6A1 LYS 31 HD2 -0.12 0.03 0.09 -0.04 1.69 1.65 1yv6A1 LYS 31 HD3 0.11 -0.07 0.09 -0.04 1.68 1.77 1yv6A1 LYS 31 HE2 -0.01 0.36 0.15 -0.04 2.99 3.44 1yv6A1 LYS 31 HE3 0.02 -0.07 0.09 -0.04 2.99 2.99 1yv6A1 ASP 32 H 0.09 0.10 0.19 -0.55 8.40 8.23 1yv6A1 ASP 32 HA 0.10 0.05 0.39 -0.75 4.63 4.42 1yv6A1 ASP 32 HB2 0.06 -0.01 0.14 -0.04 2.71 2.86 1yv6A1 ASP 32 HB3 0.05 -0.02 0.06 -0.04 2.70 2.76 1yv6A1 LYS 33 H 0.06 0.19 -0.11 -0.55 8.42 8.01 1yv6A1 LYS 33 HA 0.05 0.34 0.59 -0.75 4.32 4.55 1yv6A1 LYS 33 HB2 0.04 0.07 0.26 -0.04 1.87 2.20 1yv6A1 LYS 33 HB3 0.06 -0.08 -0.38 -0.04 1.79 1.34 1yv6A1 LYS 33 HG2 0.03 -0.03 -0.10 -0.04 1.46 1.31 1yv6A1 LYS 33 HG3 0.01 -0.02 -0.28 -0.04 1.46 1.13 1yv6A1 LYS 33 HD2 -0.06 -0.07 -0.35 -0.04 1.69 1.16 1yv6A1 LYS 33 HD3 -0.00 0.02 -0.16 -0.04 1.68 1.50 1yv6A1 LYS 33 HE2 0.03 0.01 -0.13 -0.04 2.99 2.86 1yv6A1 LYS 33 HE3 0.01 -0.05 -0.16 -0.04 2.99 2.75 1yv6A1 ASN 34 H -0.12 0.45 0.28 -0.55 8.53 8.60 1yv6A1 ASN 34 HA -0.18 0.10 0.60 -0.75 4.76 4.52 1yv6A1 ASN 34 HB2 -0.28 0.06 -0.18 -0.04 2.88 2.43 1yv6A1 ASN 34 HB3 -0.54 -0.09 -0.01 -0.04 2.79 2.12 1yv6A1 ASN 34 HD21 -1.22 0.62 0.07 -0.04 7.03 6.46 1yv6A1 ASN 34 HD22 -2.24 -0.19 -0.20 -0.04 7.74 5.06 1yv6A1 THR 35 H -0.38 0.21 0.13 -0.55 8.28 7.69 1yv6A1 THR 35 HA -0.21 0.12 0.95 -0.75 4.39 4.50 1yv6A1 THR 35 HB -1.01 0.01 0.04 -0.04 4.32 3.32 1yv6A1 THR 35 HG23 -0.16 0.00 -0.22 -0.04 1.22 0.80 1yv6A1 PHE 36 H 0.01 0.67 0.33 -0.55 8.34 8.80 1yv6A1 PHE 36 HA -0.18 0.27 0.87 -0.75 4.62 4.83 1yv6A1 PHE 36 HB2 -0.11 0.00 0.11 -0.04 3.15 3.11 1yv6A1 PHE 36 HB3 -0.09 -0.04 -0.18 -0.04 3.06 2.71 1yv6A1 PHE 36 HD2 -0.18 0.05 -0.24 -0.04 7.28 6.87 1yv6A1 PHE 36 HE2 -0.31 0.02 -0.15 -0.04 7.38 6.90 1yv6A1 PHE 36 HZ -0.93 -0.05 -0.14 -0.04 7.32 6.16 1yv6A1 ILE 37 H 0.04 0.86 0.32 -0.55 8.25 8.91 1yv6A1 ILE 37 HA 0.10 0.17 0.94 -0.75 4.18 4.64 1yv6A1 ILE 37 HB 0.05 0.01 0.19 -0.04 1.89 2.10 1yv6A1 ILE 37 HG12 -0.50 -0.05 -0.15 -0.04 1.49 0.75 1yv6A1 ILE 37 HG13 -0.29 0.06 -0.13 -0.04 1.21 0.80 1yv6A1 ILE 37 HG23 0.14 -0.02 -0.17 -0.04 0.93 0.84 1yv6A1 ILE 37 HD13 -0.22 -0.02 -0.09 -0.04 0.88 0.51 1yv6A1 TYR 38 H 0.34 0.66 0.21 -0.55 8.29 8.94 1yv6A1 TYR 38 HA 0.09 0.27 0.70 -0.75 4.56 4.87 1yv6A1 TYR 38 HB2 0.05 -0.01 -0.12 -0.04 3.06 2.94 1yv6A1 TYR 38 HB3 0.18 -0.02 0.13 -0.04 2.98 3.23 1yv6A1 TYR 38 HD2 -0.06 0.07 -0.23 -0.04 7.15 6.89 1yv6A1 TYR 38 HE2 -0.09 0.14 -0.25 -0.04 6.85 6.61 1yv6A1 SER 39 H 0.06 0.53 0.24 -0.55 8.46 8.75 1yv6A1 SER 39 HA -0.12 0.01 0.51 -0.75 4.49 4.14 1yv6A1 SER 39 HB2 0.36 0.07 -0.07 -0.04 3.95 4.26 1yv6A1 SER 39 HB3 0.30 -0.00 -0.27 -0.04 3.93 3.91 1yv6A1 ARG 40 H 0.05 0.08 0.16 -0.55 8.46 8.19 1yv6A1 ARG 40 HA 0.05 0.15 0.53 -0.75 4.34 4.32 1yv6A1 ARG 40 HB2 0.08 -0.05 0.10 -0.04 1.90 1.99 1yv6A1 ARG 40 HB3 0.07 -0.00 0.14 -0.04 1.80 1.96 1yv6A1 ARG 40 HG2 0.01 0.06 0.05 -0.04 1.67 1.75 1yv6A1 ARG 40 HG3 0.00 -0.02 0.09 -0.04 1.67 1.70 1yv6A1 ARG 40 HD2 0.02 0.03 0.03 -0.04 3.22 3.26 1yv6A1 ARG 40 HD3 0.03 -0.01 0.04 -0.04 3.22 3.25 1yv6A1 PRO 41 HA 0.32 0.13 0.44 -0.51 4.44 4.82 1yv6A1 PRO 41 HB2 0.26 -0.00 0.06 -0.04 2.28 2.56 1yv6A1 PRO 41 HB3 0.29 0.07 0.08 -0.04 2.02 2.42 1yv6A1 PRO 41 HG2 0.08 0.05 0.08 -0.04 2.03 2.19 1yv6A1 PRO 41 HG3 0.07 0.12 0.06 -0.04 2.03 2.24 1yv6A1 PRO 41 HD2 0.10 0.06 0.22 -0.04 3.68 4.02 1yv6A1 PRO 41 HD3 0.08 0.17 0.26 -0.04 3.65 4.11 1yv6A1 GLU 42 H 0.16 0.11 -0.13 -0.55 8.60 8.20 1yv6A1 GLU 42 HA 0.13 0.07 0.36 -0.75 4.29 4.10 1yv6A1 GLU 42 HB2 0.09 0.00 0.05 -0.04 2.09 2.18 1yv6A1 GLU 42 HB3 0.07 0.00 0.00 -0.04 1.99 2.02 1yv6A1 GLU 42 HG2 0.07 0.04 0.02 -0.04 2.34 2.43 1yv6A1 GLU 42 HG3 0.11 0.02 0.03 -0.04 2.34 2.45 1yv6A1 PRO 43 HA 0.13 0.08 0.42 -0.51 4.44 4.56 1yv6A1 PRO 43 HB2 0.35 0.09 -0.01 -0.04 2.28 2.66 1yv6A1 PRO 43 HB3 0.14 0.04 0.06 -0.04 2.02 2.22 1yv6A1 PRO 43 HG2 0.10 -0.00 0.06 -0.04 2.03 2.14 1yv6A1 PRO 43 HG3 0.08 0.05 0.02 -0.04 2.03 2.13 1yv6A1 PRO 43 HD2 0.17 0.38 -0.26 -0.04 3.68 3.93 1yv6A1 PRO 43 HD3 0.11 0.00 0.02 -0.04 3.65 3.74 1yv6A1 VAL 44 H 0.27 0.27 -0.43 -0.55 8.24 7.80 1yv6A1 VAL 44 HA 0.14 0.06 0.46 -0.75 4.13 4.04 1yv6A1 VAL 44 HB 0.45 0.13 0.08 -0.04 2.12 2.75 1yv6A1 VAL 44 HG13 0.42 -0.01 -0.14 -0.04 0.97 1.21 1yv6A1 VAL 44 HG23 0.24 0.02 -0.10 -0.04 0.95 1.06 1yv6A1 LYS 45 H 0.11 0.51 0.05 -0.55 8.42 8.53 1yv6A1 LYS 45 HA -0.55 0.05 0.48 -0.75 4.32 3.54 1yv6A1 LYS 45 HB2 -0.46 0.03 0.12 -0.04 1.87 1.52 1yv6A1 LYS 45 HB3 -0.19 0.01 0.09 -0.04 1.79 1.66 1yv6A1 LYS 45 HG2 -0.51 0.11 0.07 -0.04 1.46 1.08 1yv6A1 LYS 45 HG3 -1.43 -0.04 0.17 -0.04 1.46 0.12 1yv6A1 LYS 45 HD2 -0.59 -0.05 0.00 -0.04 1.69 1.01 1yv6A1 LYS 45 HD3 -0.25 -0.04 -0.01 -0.04 1.68 1.34 1yv6A1 LYS 45 HE2 -0.38 0.12 0.01 -0.04 2.99 2.70 1yv6A1 LYS 45 HE3 -0.91 -0.03 0.02 -0.04 2.99 2.03 1yv6A1 ALA 46 H -0.01 0.45 -0.28 -0.55 8.40 8.01 1yv6A1 ALA 46 HA -0.07 0.01 0.32 -0.75 4.34 3.84 1yv6A1 ALA 46 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1yv6A1 ILE 47 H -0.03 0.32 -0.63 -0.55 8.25 7.36 1yv6A1 ILE 47 HA -0.03 -0.02 0.33 -0.75 4.18 3.70 1yv6A1 ILE 47 HB -0.09 0.13 0.02 -0.04 1.89 1.90 1yv6A1 ILE 47 HG12 -0.01 -0.14 0.05 -0.04 1.49 1.35 1yv6A1 ILE 47 HG13 0.05 0.15 0.12 -0.04 1.21 1.49 1yv6A1 ILE 47 HG23 -0.12 -0.03 -0.17 -0.04 0.93 0.56 1yv6A1 ILE 47 HD13 -0.25 -0.00 0.02 -0.04 0.88 0.61 1yv6A1 CYS 48 H -0.14 0.42 -0.38 -0.55 8.50 7.84 1yv6A1 CYS 48 HA -0.10 0.17 0.57 -0.75 4.58 4.46 1yv6A1 CYS 48 HB2 -0.22 0.23 -0.39 -0.04 2.97 2.55 1yv6A1 CYS 48 HB3 -0.14 -0.15 -0.16 -0.04 2.97 2.48 1yv6A1 LYS 49 H -0.09 0.39 -0.38 -0.55 8.42 7.78 1yv6A1 LYS 49 HA -0.09 -0.00 0.39 -0.75 4.32 3.86 1yv6A1 LYS 49 HB2 -0.07 0.04 0.13 -0.04 1.87 1.93 1yv6A1 LYS 49 HB3 -0.05 0.03 0.09 -0.04 1.79 1.82 1yv6A1 LYS 49 HG2 -0.05 -0.01 -0.13 -0.04 1.46 1.23 1yv6A1 LYS 49 HG3 -0.06 -0.02 0.04 -0.04 1.46 1.38 1yv6A1 LYS 49 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.62 1yv6A1 LYS 49 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 1yv6A1 LYS 49 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1yv6A1 LYS 49 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1yv6A1 GLY 50 H -0.06 0.12 0.15 -0.55 8.43 8.09 1yv6A1 GLY 50 HA2 -0.04 -0.04 0.32 -0.51 4.01 3.74 1yv6A1 GLY 50 HA3 -0.04 0.13 0.48 -0.51 4.01 4.07 1yv6A1 ILE 51 H -0.06 0.50 -0.40 -0.55 8.25 7.74 1yv6A1 ILE 51 HA -0.04 0.06 0.68 -0.75 4.18 4.13 1yv6A1 ILE 51 HB -0.07 0.05 0.02 -0.04 1.89 1.85 1yv6A1 ILE 51 HG12 -0.04 -0.03 -0.12 -0.04 1.49 1.26 1yv6A1 ILE 51 HG13 -0.05 0.11 -0.26 -0.04 1.21 0.98 1yv6A1 ILE 51 HG23 -0.04 -0.01 -0.24 -0.04 0.93 0.60 1yv6A1 ILE 51 HD13 -0.05 -0.00 -0.09 -0.04 0.88 0.70 1yv6A1 ILE 52 H -0.03 0.15 0.15 -0.55 8.25 7.98 1yv6A1 ILE 52 HA -0.03 0.03 0.78 -0.75 4.18 4.20 1yv6A1 ILE 52 HB -0.02 -0.06 0.20 -0.04 1.89 1.97 1yv6A1 ILE 52 HG12 -0.03 0.14 -0.01 -0.04 1.49 1.55 1yv6A1 ILE 52 HG13 -0.02 0.01 0.00 -0.04 1.21 1.16 1yv6A1 ILE 52 HG23 -0.02 0.00 -0.06 -0.04 0.93 0.81 1yv6A1 ILE 52 HD13 -0.03 -0.00 -0.23 -0.04 0.88 0.58 1yv6A1 ALA 53 H -0.02 0.06 0.13 -0.55 8.40 8.03 1yv6A1 ALA 53 HA -0.01 0.04 0.52 -0.75 4.34 4.14 1yv6A1 ALA 53 HB3 -0.01 0.01 0.09 -0.04 1.41 1.47 1yv6A1 SER 54 H -0.00 0.03 0.18 -0.55 8.46 8.13 1yv6A1 SER 54 HA -0.00 0.37 0.51 -0.75 4.49 4.61 1yv6A1 SER 54 HB2 0.01 -0.05 0.13 -0.04 3.95 4.00 1yv6A1 SER 54 HB3 0.02 -0.01 -0.03 -0.04 3.93 3.88 1yv6A1 LYS 55 H -0.01 0.52 0.32 -0.55 8.42 8.69 1yv6A1 LYS 55 HA -0.01 0.03 0.68 -0.75 4.32 4.27 1yv6A1 LYS 55 HB2 -0.02 0.10 -0.26 -0.04 1.87 1.65 1yv6A1 LYS 55 HB3 -0.03 -0.02 0.00 -0.04 1.79 1.70 1yv6A1 LYS 55 HG2 -0.03 0.14 -0.23 -0.04 1.46 1.30 1yv6A1 LYS 55 HG3 -0.02 -0.04 0.06 -0.04 1.46 1.41 1yv6A1 LYS 55 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 1yv6A1 LYS 55 HD3 -0.03 -0.02 -0.09 -0.04 1.68 1.50 1yv6A1 LYS 55 HE2 -0.03 0.05 -0.03 -0.04 2.99 2.94 1yv6A1 LYS 55 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 1yv6A1 ASN 56 H -0.02 0.14 0.15 -0.55 8.53 8.25 1yv6A1 ASN 56 HA -0.03 0.21 0.79 -0.75 4.76 4.98 1yv6A1 ASN 56 HB2 -0.02 -0.01 0.12 -0.04 2.88 2.93 1yv6A1 ASN 56 HB3 -0.03 -0.01 -0.07 -0.04 2.79 2.64 1yv6A1 ASN 56 HD21 -0.01 0.01 -0.09 -0.04 7.03 6.90 1yv6A1 ASN 56 HD22 -0.02 0.06 -0.05 -0.04 7.74 7.68 1yv6A1 VAL 57 H -0.05 0.68 0.41 -0.55 8.24 8.72 1yv6A1 VAL 57 HA -0.05 0.14 0.92 -0.75 4.13 4.39 1yv6A1 VAL 57 HB -0.08 -0.04 -0.01 -0.04 2.12 1.96 1yv6A1 VAL 57 HG13 -0.07 0.03 -0.17 -0.04 0.97 0.72 1yv6A1 VAL 57 HG23 -0.05 0.03 -0.27 -0.04 0.95 0.61 1yv6A1 LEU 58 H -0.06 0.19 0.12 -0.55 8.37 8.08 1yv6A1 LEU 58 HA -0.11 0.19 0.80 -0.75 4.35 4.48 1yv6A1 LEU 58 HB2 -0.05 -0.13 -0.08 -0.04 1.64 1.35 1yv6A1 LEU 58 HB3 -0.05 0.01 0.07 -0.04 1.64 1.63 1yv6A1 LEU 58 HG -0.06 0.26 -0.24 -0.04 1.64 1.56 1yv6A1 LEU 58 HD13 -0.05 0.00 -0.44 -0.04 0.93 0.40 1yv6A1 LEU 58 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.73 1yv6A1 THR 59 H -0.27 0.49 0.29 -0.55 8.28 8.24 1yv6A1 THR 59 HA -0.14 0.04 0.42 -0.75 4.39 3.96 1yv6A1 THR 59 HB -0.01 -0.05 0.13 -0.04 4.32 4.34 1yv6A1 THR 59 HG23 -1.02 0.07 0.09 -0.04 1.22 0.33 1yv6A1 THR 60 H -0.03 0.10 0.22 -0.55 8.28 8.03 1yv6A1 THR 60 HA -0.03 0.15 0.66 -0.75 4.39 4.42 1yv6A1 THR 60 HB -0.03 -0.02 0.09 -0.04 4.32 4.33 1yv6A1 THR 60 HG23 -0.03 0.02 0.05 -0.04 1.22 1.22 1yv6A1 SER 61 H 0.02 -0.01 -0.01 -0.55 8.46 7.92 1yv6A1 SER 61 HA -0.06 0.19 0.80 -0.75 4.49 4.66 1yv6A1 SER 61 HB2 -0.16 -0.00 -0.03 -0.04 3.95 3.71 1yv6A1 SER 61 HB3 -0.23 0.04 0.09 -0.04 3.93 3.79 1yv6A1 GLU 62 H -0.13 0.13 0.11 -0.55 8.60 8.17 1yv6A1 GLU 62 HA 0.10 0.19 0.58 -0.75 4.29 4.41 1yv6A1 GLU 62 HB2 -0.09 -0.02 -0.01 -0.04 2.09 1.93 1yv6A1 GLU 62 HB3 0.01 0.00 -0.11 -0.04 1.99 1.85 1yv6A1 GLU 62 HG2 -0.01 0.02 -0.29 -0.04 2.34 2.02 1yv6A1 GLU 62 HG3 -0.04 0.01 -0.05 -0.04 2.34 2.22 1yv6A1 PHE 63 H 0.34 0.58 0.28 -0.55 8.34 8.99 1yv6A1 PHE 63 HA 0.03 0.18 0.92 -0.75 4.62 5.00 1yv6A1 PHE 63 HB2 0.47 0.03 -0.03 -0.04 3.15 3.57 1yv6A1 PHE 63 HB3 0.29 0.06 -0.01 -0.04 3.06 3.37 1yv6A1 PHE 63 HD2 0.11 0.02 -0.20 -0.04 7.28 7.17 1yv6A1 PHE 63 HE2 0.01 -0.08 -0.19 -0.04 7.38 7.08 1yv6A1 PHE 63 HZ 0.04 0.13 -0.15 -0.04 7.32 7.30 1yv6A1 TYR 64 H 0.36 0.22 0.20 -0.55 8.29 8.52 1yv6A1 TYR 64 HA 0.19 0.15 0.80 -0.75 4.56 4.94 1yv6A1 TYR 64 HB2 0.31 0.20 0.32 -0.04 3.06 3.85 1yv6A1 TYR 64 HB3 0.31 -0.02 0.07 -0.04 2.98 3.30 1yv6A1 TYR 64 HD2 0.15 0.09 0.06 -0.04 7.15 7.41 1yv6A1 TYR 64 HE2 0.09 -0.01 -0.02 -0.04 6.85 6.87 1yv6A1 LEU 65 H 0.28 0.84 0.50 -0.55 8.37 9.44 1yv6A1 LEU 65 HA 0.18 0.27 1.15 -0.75 4.35 5.19 1yv6A1 LEU 65 HB2 0.16 -0.07 0.01 -0.04 1.64 1.69 1yv6A1 LEU 65 HB3 0.10 0.01 -0.05 -0.04 1.64 1.65 1yv6A1 LEU 65 HG 0.28 0.05 -0.28 -0.04 1.64 1.65 1yv6A1 LEU 65 HD13 0.24 -0.01 -0.20 -0.04 0.93 0.91 1yv6A1 LEU 65 HD23 0.12 0.02 -0.20 -0.04 0.89 0.80 1yv6A1 SER 66 H 0.11 0.80 0.32 -0.55 8.46 9.14 1yv6A1 SER 66 HA 0.04 0.19 1.01 -0.75 4.49 4.98 1yv6A1 SER 66 HB2 0.07 -0.04 0.14 -0.04 3.95 4.08 1yv6A1 SER 66 HB3 -0.02 -0.05 0.06 -0.04 3.93 3.89 1yv6A1 ASP 67 H 0.04 0.76 0.33 -0.55 8.40 8.98 1yv6A1 ASP 67 HA 0.00 0.22 1.09 -0.75 4.63 5.19 1yv6A1 ASP 67 HB2 0.03 0.09 0.16 -0.04 2.71 2.96 1yv6A1 ASP 67 HB3 0.02 0.00 -0.10 -0.04 2.70 2.58 1yv6A1 CYS 68 H -0.04 0.68 0.34 -0.55 8.50 8.94 1yv6A1 CYS 68 HA 0.00 0.18 0.88 -0.75 4.58 4.89 1yv6A1 CYS 68 HB2 -0.20 0.04 0.21 -0.04 2.97 2.99 1yv6A1 CYS 68 HB3 -0.41 -0.01 -0.06 -0.04 2.97 2.45 1yv6A1 ASN 69 H 0.10 0.58 0.27 -0.55 8.53 8.93 1yv6A1 ASN 69 HA 0.13 0.22 1.08 -0.75 4.76 5.44 1yv6A1 ASN 69 HB2 0.06 -0.03 0.11 -0.04 2.88 2.98 1yv6A1 ASN 69 HB3 0.06 0.08 0.06 -0.04 2.79 2.94 1yv6A1 ASN 69 HD21 0.04 -0.04 -0.10 -0.04 7.03 6.88 1yv6A1 ASN 69 HD22 0.04 0.02 -0.05 -0.04 7.74 7.70 1yv6A1 VAL 70 H 0.14 0.64 0.34 -0.55 8.24 8.81 1yv6A1 VAL 70 HA -0.37 0.02 0.47 -0.75 4.13 3.50 1yv6A1 VAL 70 HB -0.08 0.11 0.17 -0.04 2.12 2.28 1yv6A1 VAL 70 HG13 -0.02 0.00 0.03 -0.04 0.97 0.94 1yv6A1 VAL 70 HG23 -0.36 0.01 0.02 -0.04 0.95 0.58 1yv6A1 THR 71 H -0.20 0.61 0.34 -0.55 8.28 8.48 1yv6A1 THR 71 HA -0.04 0.15 0.70 -0.75 4.39 4.45 1yv6A1 THR 71 HB -0.04 -0.17 0.19 -0.04 4.32 4.26 1yv6A1 THR 71 HG23 -0.03 0.02 -0.13 -0.04 1.22 1.03 1yv6A1 SER 72 H -0.04 0.11 0.13 -0.55 8.46 8.11 1yv6A1 SER 72 HA -0.03 0.15 0.49 -0.75 4.49 4.34 1yv6A1 SER 72 HB2 -0.02 0.02 0.12 -0.04 3.95 4.02 1yv6A1 SER 72 HB3 -0.02 -0.00 0.09 -0.04 3.93 3.96 1yv6A1 ARG 73 H -0.07 0.01 -0.32 -0.55 8.46 7.53 1yv6A1 ARG 73 HA -0.04 0.20 0.78 -0.75 4.34 4.53 1yv6A1 ARG 73 HB2 -0.07 -0.06 0.05 -0.04 1.90 1.79 1yv6A1 ARG 73 HB3 -0.04 0.09 -0.01 -0.04 1.80 1.79 1yv6A1 ARG 73 HG2 -0.03 0.06 -0.07 -0.04 1.67 1.59 1yv6A1 ARG 73 HG3 -0.03 -0.14 -0.08 -0.04 1.67 1.37 1yv6A1 ARG 73 HD2 -0.03 0.04 -0.03 -0.04 3.22 3.17 1yv6A1 ARG 73 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1yv6A1 PRO 74 HA -0.10 0.02 0.40 -0.51 4.44 4.25 1yv6A1 PRO 74 HB2 -0.03 -0.00 0.06 -0.04 2.28 2.27 1yv6A1 PRO 74 HB3 -0.03 0.06 0.06 -0.04 2.02 2.07 1yv6A1 PRO 74 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 1yv6A1 PRO 74 HG3 -0.03 0.07 0.03 -0.04 2.03 2.06 1yv6A1 PRO 74 HD2 -0.03 0.05 0.19 -0.04 3.68 3.85 1yv6A1 PRO 74 HD3 -0.04 0.32 0.22 -0.04 3.65 4.11 1yv6A1 CYS 75 H -0.18 0.18 0.13 -0.55 8.50 8.08 1yv6A1 CYS 75 HA -0.22 0.06 0.22 -0.75 4.58 3.89 1yv6A1 CYS 75 HB2 0.01 -0.03 -0.23 -0.04 2.97 2.68 1yv6A1 CYS 75 HB3 0.01 0.07 0.11 -0.04 2.97 3.11 1yv6A1 LYS 76 H -0.37 0.40 -0.20 -0.55 8.42 7.69 1yv6A1 LYS 76 HA -0.05 0.07 0.76 -0.75 4.32 4.34 1yv6A1 LYS 76 HB2 -0.12 0.04 0.06 -0.04 1.87 1.80 1yv6A1 LYS 76 HB3 -0.06 -0.05 0.00 -0.04 1.79 1.64 1yv6A1 LYS 76 HG2 -0.07 0.26 -0.44 -0.04 1.46 1.17 1yv6A1 LYS 76 HG3 -0.05 -0.09 -0.11 -0.04 1.46 1.17 1yv6A1 LYS 76 HD2 -0.01 -0.09 -0.00 -0.04 1.69 1.54 1yv6A1 LYS 76 HD3 -0.01 0.20 -0.07 -0.04 1.68 1.75 1yv6A1 LYS 76 HE2 -0.02 0.10 -0.10 -0.04 2.99 2.94 1yv6A1 LYS 76 HE3 -0.02 -0.07 -0.05 -0.04 2.99 2.81 1yv6A1 TYR 77 H 0.15 0.08 0.04 -0.55 8.29 8.01 1yv6A1 TYR 77 HA -0.01 0.30 1.13 -0.75 4.56 5.22 1yv6A1 TYR 77 HB2 -0.03 -0.17 -0.22 -0.04 3.06 2.60 1yv6A1 TYR 77 HB3 -0.02 0.07 -0.16 -0.04 2.98 2.82 1yv6A1 TYR 77 HD2 -0.03 -0.07 -0.66 -0.04 7.15 6.35 1yv6A1 TYR 77 HE2 -0.02 0.19 -0.31 -0.04 6.85 6.66 1yv6A1 LYS 78 H 0.13 0.71 0.30 -0.55 8.42 9.01 1yv6A1 LYS 78 HA 0.04 0.09 0.87 -0.75 4.32 4.56 1yv6A1 LYS 78 HB2 0.03 0.09 0.10 -0.04 1.87 2.05 1yv6A1 LYS 78 HB3 0.02 0.04 -0.02 -0.04 1.79 1.79 1yv6A1 LYS 78 HG2 0.01 0.02 0.04 -0.04 1.46 1.50 1yv6A1 LYS 78 HG3 0.01 -0.03 -0.14 -0.04 1.46 1.26 1yv6A1 LYS 78 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1yv6A1 LYS 78 HD3 0.00 -0.02 0.00 -0.04 1.68 1.63 1yv6A1 LYS 78 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1yv6A1 LYS 78 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1yv6A1 LEU 79 H 0.01 0.13 0.17 -0.55 8.37 8.13 1yv6A1 LEU 79 HA 0.01 0.34 0.94 -0.75 4.35 4.88 1yv6A1 LEU 79 HB2 -0.04 -0.02 0.06 -0.04 1.64 1.60 1yv6A1 LEU 79 HB3 -0.02 -0.04 0.17 -0.04 1.64 1.70 1yv6A1 LEU 79 HG -0.03 -0.03 -0.31 -0.04 1.64 1.23 1yv6A1 LEU 79 HD13 -0.05 0.05 -0.06 -0.04 0.93 0.84 1yv6A1 LEU 79 HD23 -0.08 0.05 -0.00 -0.04 0.89 0.82 1yv6A1 LYS 80 H 0.02 0.68 0.38 -0.55 8.42 8.94 1yv6A1 LYS 80 HA 0.02 0.14 0.96 -0.75 4.32 4.68 1yv6A1 LYS 80 HB2 0.03 0.02 -0.05 -0.04 1.87 1.83 1yv6A1 LYS 80 HB3 0.03 -0.06 0.12 -0.04 1.79 1.84 1yv6A1 LYS 80 HG2 0.03 0.01 0.05 -0.04 1.46 1.51 1yv6A1 LYS 80 HG3 0.03 -0.02 -0.03 -0.04 1.46 1.40 1yv6A1 LYS 80 HD2 0.05 -0.08 -0.26 -0.04 1.69 1.35 1yv6A1 LYS 80 HD3 0.04 0.13 -0.23 -0.04 1.68 1.58 1yv6A1 LYS 80 HE2 0.03 -0.03 0.04 -0.04 2.99 2.99 1yv6A1 LYS 80 HE3 0.04 -0.05 -0.03 -0.04 2.99 2.91 1yv6A1 LYS 81 H 0.02 0.17 0.19 -0.55 8.42 8.25 1yv6A1 LYS 81 HA 0.05 0.34 1.14 -0.75 4.32 5.09 1yv6A1 LYS 81 HB2 0.01 -0.04 0.13 -0.04 1.87 1.93 1yv6A1 LYS 81 HB3 0.03 0.02 0.08 -0.04 1.79 1.88 1yv6A1 LYS 81 HG2 -0.03 0.09 0.00 -0.04 1.46 1.49 1yv6A1 LYS 81 HG3 -0.03 -0.06 -0.13 -0.04 1.46 1.20 1yv6A1 LYS 81 HD2 -0.11 -0.02 -0.06 -0.04 1.69 1.46 1yv6A1 LYS 81 HD3 -0.11 0.02 -0.19 -0.04 1.68 1.36 1yv6A1 LYS 81 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.88 1yv6A1 LYS 81 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 1yv6A1 SER 82 H 0.13 0.69 0.47 -0.55 8.46 9.20 1yv6A1 SER 82 HA 0.11 0.10 0.60 -0.75 4.49 4.54 1yv6A1 SER 82 HB2 0.09 -0.01 0.12 -0.04 3.95 4.10 1yv6A1 SER 82 HB3 0.08 0.07 -0.25 -0.04 3.93 3.79 1yv6A1 THR 83 H 0.10 0.27 0.21 -0.55 8.28 8.31 1yv6A1 THR 83 HA 0.14 0.37 1.08 -0.75 4.39 5.22 1yv6A1 THR 83 HB -0.04 0.01 -0.02 -0.04 4.32 4.23 1yv6A1 THR 83 HG23 0.00 -0.02 -0.14 -0.04 1.22 1.03 1yv6A1 ASN 84 H 0.19 0.55 0.32 -0.55 8.53 9.04 1yv6A1 ASN 84 HA 0.09 0.09 0.54 -0.75 4.76 4.73 1yv6A1 ASN 84 HB2 0.13 -0.03 -0.40 -0.04 2.88 2.53 1yv6A1 ASN 84 HB3 0.17 0.07 -0.06 -0.04 2.79 2.93 1yv6A1 ASN 84 HD21 0.06 0.00 0.03 -0.04 7.03 7.08 1yv6A1 ASN 84 HD22 0.08 -0.02 -0.03 -0.04 7.74 7.73 1yv6A1 LYS 85 H 0.09 0.14 0.21 -0.55 8.42 8.30 1yv6A1 LYS 85 HA 0.09 0.22 0.77 -0.75 4.32 4.65 1yv6A1 LYS 85 HB2 0.02 -0.05 0.05 -0.04 1.87 1.86 1yv6A1 LYS 85 HB3 -0.04 0.09 0.08 -0.04 1.79 1.88 1yv6A1 LYS 85 HG2 0.01 0.19 -0.32 -0.04 1.46 1.30 1yv6A1 LYS 85 HG3 0.03 -0.15 -0.10 -0.04 1.46 1.20 1yv6A1 LYS 85 HD2 -0.00 -0.06 -0.02 -0.04 1.69 1.57 1yv6A1 LYS 85 HD3 -0.02 0.29 -0.03 -0.04 1.68 1.87 1yv6A1 LYS 85 HE2 -0.00 -0.10 -0.08 -0.04 2.99 2.78 1yv6A1 LYS 85 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1yv6A1 PHE 86 H -0.39 0.24 0.26 -0.55 8.34 7.89 1yv6A1 PHE 86 HA -0.04 0.01 0.82 -0.75 4.62 4.66 1yv6A1 PHE 86 HB2 -0.25 0.13 0.09 -0.04 3.15 3.08 1yv6A1 PHE 86 HB3 0.12 0.01 -0.15 -0.04 3.06 3.00 1yv6A1 PHE 86 HD2 -0.05 0.04 -0.33 -0.04 7.28 6.89 1yv6A1 PHE 86 HE2 -0.35 -0.00 -0.12 -0.04 7.38 6.87 1yv6A1 PHE 86 HZ -0.58 0.01 -0.08 -0.04 7.32 6.62 1yv6A1 CYS 87 H -0.11 0.82 0.34 -0.55 8.50 9.00 1yv6A1 CYS 87 HA -0.10 0.35 1.00 -0.75 4.58 5.08 1yv6A1 CYS 87 HB2 -0.06 -0.07 -0.48 -0.04 2.97 2.32 1yv6A1 CYS 87 HB3 -0.12 -0.07 0.08 -0.04 2.97 2.82 1yv6A1 VAL 88 H -0.07 0.65 0.38 -0.55 8.24 8.65 1yv6A1 VAL 88 HA -0.05 0.10 1.10 -0.75 4.13 4.53 1yv6A1 VAL 88 HB -0.06 0.04 0.05 -0.04 2.12 2.11 1yv6A1 VAL 88 HG13 0.34 -0.01 -0.16 -0.04 0.97 1.10 1yv6A1 VAL 88 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.78 1yv6A1 THR 89 H 0.05 0.61 0.29 -0.55 8.28 8.69 1yv6A1 THR 89 HA -0.00 0.14 0.73 -0.75 4.39 4.50 1yv6A1 THR 89 HB 0.16 -0.10 0.13 -0.04 4.32 4.47 1yv6A1 THR 89 HG23 0.07 0.01 -0.23 -0.04 1.22 1.03 1yv6A1 CYS 90 H -0.04 0.82 0.32 -0.55 8.50 9.06 1yv6A1 CYS 90 HA -0.10 0.17 0.72 -0.75 4.58 4.62 1yv6A1 CYS 90 HB2 -0.06 0.10 0.12 -0.04 2.97 3.09 1yv6A1 CYS 90 HB3 -0.08 0.01 -0.11 -0.04 2.97 2.75 1yv6A1 GLU 91 H -0.08 0.67 0.18 -0.55 8.60 8.83 1yv6A1 GLU 91 HA -0.03 0.19 0.52 -0.75 4.29 4.21 1yv6A1 GLU 91 HB2 0.00 -0.05 -0.25 -0.04 2.09 1.75 1yv6A1 GLU 91 HB3 -0.01 0.01 0.02 -0.04 1.99 1.96 1yv6A1 GLU 91 HG2 -0.01 0.05 -0.04 -0.04 2.34 2.30 1yv6A1 GLU 91 HG3 0.00 -0.08 0.08 -0.04 2.34 2.30 1yv6A1 ASN 92 H -0.04 0.75 0.27 -0.55 8.53 8.96 1yv6A1 ASN 92 HA -0.04 -0.03 0.46 -0.75 4.76 4.39 1yv6A1 ASN 92 HB2 -0.02 -0.03 0.01 -0.04 2.88 2.81 1yv6A1 ASN 92 HB3 -0.03 0.07 0.10 -0.04 2.79 2.89 1yv6A1 ASN 92 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.97 1yv6A1 ASN 92 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.72 1yv6A1 GLN 93 H -0.08 0.74 0.02 -0.55 8.47 8.61 1yv6A1 GLN 93 HA -0.12 0.35 0.24 -0.75 4.36 4.08 1yv6A1 GLN 93 HB2 -0.12 0.15 -0.01 -0.04 2.15 2.13 1yv6A1 GLN 93 HB3 -0.12 -0.11 0.10 -0.04 2.02 1.85 1yv6A1 GLN 93 HG2 -0.07 0.03 -0.18 -0.04 2.40 2.14 1yv6A1 GLN 93 HG3 -0.06 -0.02 -0.46 -0.04 2.39 1.80 1yv6A1 GLN 93 HE21 -0.04 -0.01 -0.04 -0.04 6.97 6.84 1yv6A1 GLN 93 HE22 -0.04 0.03 -0.11 -0.04 7.69 7.53 1yv6A1 ALA 94 H -0.16 0.27 -0.33 -0.55 8.40 7.63 1yv6A1 ALA 94 HA -0.49 0.17 0.69 -0.75 4.34 3.95 1yv6A1 ALA 94 HB3 -0.43 0.02 -0.04 -0.04 1.41 0.91 1yv6A1 PRO 95 HA -0.26 0.17 0.56 -0.51 4.44 4.40 1yv6A1 PRO 95 HB2 -1.18 -0.01 -0.01 -0.04 2.28 1.04 1yv6A1 PRO 95 HB3 -0.65 0.01 -0.01 -0.04 2.02 1.33 1yv6A1 PRO 95 HG2 -0.21 0.07 -0.13 -0.04 2.03 1.72 1yv6A1 PRO 95 HG3 -0.26 0.03 -0.03 -0.04 2.03 1.73 1yv6A1 PRO 95 HD2 -0.98 0.05 0.17 -0.04 3.68 2.89 1yv6A1 PRO 95 HD3 -0.58 0.19 0.22 -0.04 3.65 3.45 1yv6A1 VAL 96 H -0.10 0.60 0.39 -0.55 8.24 8.58 1yv6A1 VAL 96 HA 0.06 0.24 0.85 -0.75 4.13 4.53 1yv6A1 VAL 96 HB -0.13 0.08 0.06 -0.04 2.12 2.10 1yv6A1 VAL 96 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.70 1yv6A1 VAL 96 HG23 0.00 0.01 -0.14 -0.04 0.95 0.78 1yv6A1 HIS 97 H 0.09 0.17 0.27 -0.55 8.41 8.39 1yv6A1 HIS 97 HA 0.32 0.20 0.65 -0.75 4.63 5.04 1yv6A1 HIS 97 HB2 0.08 -0.13 -0.02 -0.04 3.26 3.15 1yv6A1 HIS 97 HB3 0.11 0.08 -0.08 -0.04 3.20 3.26 1yv6A1 HIS 97 HD2 0.06 -0.08 -0.15 -0.04 6.97 6.75 1yv6A1 HIS 97 HE1 0.08 -0.02 0.03 -0.04 7.75 7.79 1yv6A1 PHE 98 H 0.38 0.26 0.13 -0.55 8.34 8.56 1yv6A1 PHE 98 HA 0.14 0.11 0.88 -0.75 4.62 5.00 1yv6A1 PHE 98 HB2 -0.78 0.03 0.01 -0.04 3.15 2.37 1yv6A1 PHE 98 HB3 -0.43 0.03 0.11 -0.04 3.06 2.73 1yv6A1 PHE 98 HD2 -0.20 0.02 -0.21 -0.04 7.28 6.85 1yv6A1 PHE 98 HE2 -0.54 -0.05 -0.18 -0.04 7.38 6.56 1yv6A1 PHE 98 HZ -0.15 -0.05 -0.21 -0.04 7.32 6.87 1yv6A1 VAL 99 H -0.36 0.58 0.31 -0.55 8.24 8.22 1yv6A1 VAL 99 HA -0.01 0.15 0.74 -0.75 4.13 4.25 1yv6A1 VAL 99 HB -0.13 -0.01 -0.04 -0.04 2.12 1.89 1yv6A1 VAL 99 HG13 -0.04 0.00 -0.14 -0.04 0.97 0.76 1yv6A1 VAL 99 HG23 -0.02 -0.02 -0.26 -0.04 0.95 0.60 1yv6A1 GLY 100 H -0.44 0.33 0.31 -0.55 8.43 8.08 1yv6A1 GLY 100 HA2 0.10 0.08 0.38 -0.51 4.01 4.06 1yv6A1 GLY 100 HA3 -0.01 0.13 0.40 -0.51 4.01 4.02 1yv6A1 VAL 101 H 0.11 0.20 0.18 -0.55 8.24 8.18 1yv6A1 VAL 101 HA 0.17 0.12 0.93 -0.75 4.13 4.60 1yv6A1 VAL 101 HB 0.12 0.00 0.10 -0.04 2.12 2.31 1yv6A1 VAL 101 HG13 0.15 0.02 -0.11 -0.04 0.97 0.99 1yv6A1 VAL 101 HG23 0.27 0.00 -0.09 -0.04 0.95 1.09 1yv6A1 GLY 102 H 0.11 0.72 0.24 -0.55 8.43 8.96 1yv6A1 GLY 102 HA2 0.06 -0.03 0.38 -0.51 4.01 3.90 1yv6A1 GLY 102 HA3 0.05 0.11 0.45 -0.51 4.01 4.10 1yv6A1 SER 103 H 0.02 0.34 -0.58 -0.55 8.46 7.69 1yv6A1 SER 103 HA -0.01 0.09 0.40 -0.75 4.49 4.22 1yv6A1 SER 103 HB2 0.01 0.16 -0.25 -0.04 3.95 3.83 1yv6A1 SER 103 HB3 0.01 0.03 -0.18 -0.04 3.93 3.74 1yv6A1 CYS 104 H -0.02 0.19 -0.07 -0.55 8.50 8.06 1yv6A1 CYS 104 HA -0.04 0.18 0.47 -0.75 4.58 4.44 1yv6A1 CYS 104 HB2 -0.03 0.03 -0.02 -0.04 2.97 2.91 1yv6A1 CYS 104 HB3 -0.03 0.04 -0.06 -0.04 2.97 2.89