============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 10 1.000 37.340 51.601 26.811 -99.200 -91.000 TRP 19 1.040 45.277 51.422 35.282 -99.200 -91.000 TRP6 19 1.020 43.332 50.254 35.999 -99.200 -91.000 HIS 20 0.900 49.941 49.295 41.859 -99.200 -91.000 PHE 38 1.000 56.252 40.517 25.093 -99.200 -91.000 PHE 41 1.000 56.427 43.061 37.896 -99.200 -91.000 HIS 46 0.900 49.019 61.528 30.060 -99.200 -91.000 PHE 56 1.000 53.803 48.117 30.348 -99.200 -91.000 HIS 57 0.900 58.287 47.997 37.980 -99.200 -91.000 TYR 80 0.840 44.308 52.122 22.262 -99.200 -91.000 TYR 84 0.840 58.600 45.241 25.023 -99.200 -91.000 PHE 87 1.000 51.799 45.202 14.519 -99.200 -91.000 PHE 90 1.000 47.242 47.621 24.153 -99.200 -91.000 TYR 97 0.840 35.587 52.625 32.509 -99.200 -91.000 PHE 100 1.000 37.361 44.315 36.487 -99.200 -91.000 HIS 104 0.900 43.671 38.674 23.482 -99.200 -91.000 PHE 114 1.000 54.169 36.393 23.390 -99.200 -91.000 PHE 120 1.000 47.769 44.975 33.293 -99.200 -91.000 PHE 134 1.000 43.843 37.530 33.793 -99.200 -91.000 HIS 141 0.900 40.689 35.233 25.249 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yp7A1 GLU 1 HA 0.08 -0.10 0.23 -0.75 4.29 3.74 1yp7A1 GLU 1 HB2 0.09 0.06 0.02 -0.04 2.09 2.21 1yp7A1 GLU 1 HB3 0.07 -0.03 0.07 -0.04 1.99 2.06 1yp7A1 GLU 1 HG2 0.16 0.00 -0.06 -0.04 2.34 2.41 1yp7A1 GLU 1 HG3 0.10 0.00 -0.03 -0.04 2.34 2.37 1yp7A1 GLU 2 H 0.07 0.08 0.16 -0.55 8.60 8.35 1yp7A1 GLU 2 HA -0.07 0.32 1.07 -0.75 4.29 4.86 1yp7A1 GLU 2 HB2 0.08 -0.04 0.05 -0.04 2.09 2.14 1yp7A1 GLU 2 HB3 0.08 -0.03 0.05 -0.04 1.99 2.05 1yp7A1 GLU 2 HG2 0.15 -0.00 -0.16 -0.04 2.34 2.28 1yp7A1 GLU 2 HG3 0.13 -0.02 -0.15 -0.04 2.34 2.25 1yp7A1 ALA 3 H -0.11 0.47 0.40 -0.55 8.40 8.63 1yp7A1 ALA 3 HA 0.06 0.08 0.65 -0.75 4.34 4.38 1yp7A1 ALA 3 HB3 0.19 0.02 -0.20 -0.04 1.41 1.38 1yp7A1 SER 4 H 0.03 0.13 0.16 -0.55 8.46 8.24 1yp7A1 SER 4 HA -0.13 0.33 0.82 -0.75 4.49 4.75 1yp7A1 SER 4 HB2 -0.03 0.22 0.07 -0.04 3.95 4.18 1yp7A1 SER 4 HB3 -0.04 -0.12 0.13 -0.04 3.93 3.87 1yp7A1 SER 5 H -0.45 0.70 0.28 -0.55 8.46 8.45 1yp7A1 SER 5 HA -2.55 0.04 0.37 -0.75 4.49 1.59 1yp7A1 SER 5 HB2 -0.42 0.03 0.16 -0.04 3.95 3.68 1yp7A1 SER 5 HB3 -0.63 0.01 0.21 -0.04 3.93 3.48 1yp7A1 THR 6 H -0.19 0.02 -0.33 -0.55 8.28 7.23 1yp7A1 THR 6 HA -0.08 0.18 0.32 -0.75 4.39 4.06 1yp7A1 THR 6 HB -0.04 0.01 0.02 -0.04 4.32 4.27 1yp7A1 THR 6 HG23 -0.06 0.04 -0.05 -0.04 1.22 1.11 1yp7A1 GLY 7 H -0.08 0.28 -0.41 -0.55 8.43 7.67 1yp7A1 GLY 7 HA2 0.01 0.08 0.45 -0.51 4.01 4.05 1yp7A1 GLY 7 HA3 0.04 -0.09 0.34 -0.51 4.01 3.78 1yp7A1 ARG 8 H 0.05 0.10 0.18 -0.55 8.46 8.23 1yp7A1 ARG 8 HA 0.06 0.23 0.64 -0.75 4.34 4.52 1yp7A1 ARG 8 HB2 0.04 -0.03 0.16 -0.04 1.90 2.02 1yp7A1 ARG 8 HB3 0.04 0.02 0.02 -0.04 1.80 1.84 1yp7A1 ARG 8 HG2 0.03 -0.01 0.05 -0.04 1.67 1.69 1yp7A1 ARG 8 HG3 0.04 0.03 0.12 -0.04 1.67 1.81 1yp7A1 ARG 8 HD2 0.03 0.05 -0.07 -0.04 3.22 3.19 1yp7A1 ARG 8 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 1yp7A1 ASN 9 H 0.10 -0.01 -0.09 -0.55 8.53 7.99 1yp7A1 ASN 9 HA 0.08 0.24 0.70 -0.75 4.76 5.02 1yp7A1 ASN 9 HB2 0.09 0.05 0.13 -0.04 2.88 3.11 1yp7A1 ASN 9 HB3 0.07 -0.01 0.04 -0.04 2.79 2.85 1yp7A1 ASN 9 HD21 0.10 0.08 0.06 -0.04 7.03 7.23 1yp7A1 ASN 9 HD22 0.10 0.03 0.00 -0.04 7.74 7.83 1yp7A1 PHE 10 H 0.26 0.21 -0.56 -0.55 8.34 7.70 1yp7A1 PHE 10 HA 0.17 -0.00 0.30 -0.75 4.62 4.34 1yp7A1 PHE 10 HB2 0.07 0.19 -0.01 -0.04 3.15 3.35 1yp7A1 PHE 10 HB3 0.07 0.06 0.01 -0.04 3.06 3.17 1yp7A1 PHE 10 HD2 0.11 0.01 -0.19 -0.04 7.28 7.18 1yp7A1 PHE 10 HE2 0.10 0.02 -0.15 -0.04 7.38 7.31 1yp7A1 PHE 10 HZ 0.10 0.04 -0.11 -0.04 7.32 7.31 1yp7A1 ASN 11 H -0.18 0.18 -0.02 -0.55 8.53 7.96 1yp7A1 ASN 11 HA -0.21 0.20 0.85 -0.75 4.76 4.85 1yp7A1 ASN 11 HB2 -0.16 0.13 -0.04 -0.04 2.88 2.78 1yp7A1 ASN 11 HB3 -0.45 -0.00 0.17 -0.04 2.79 2.46 1yp7A1 ASN 11 HD21 -0.14 0.00 -0.02 -0.04 7.03 6.84 1yp7A1 ASN 11 HD22 -0.17 0.06 -0.01 -0.04 7.74 7.58 1yp7A1 VAL 12 H -0.38 0.29 -0.09 -0.55 8.24 7.51 1yp7A1 VAL 12 HA -0.59 0.05 0.23 -0.75 4.13 3.07 1yp7A1 VAL 12 HB 0.12 0.04 0.03 -0.04 2.12 2.26 1yp7A1 VAL 12 HG13 0.02 0.03 -0.05 -0.04 0.97 0.93 1yp7A1 VAL 12 HG23 0.18 0.01 -0.10 -0.04 0.95 1.00 1yp7A1 GLU 13 H -0.14 0.09 -0.31 -0.55 8.60 7.68 1yp7A1 GLU 13 HA -0.03 0.06 0.33 -0.75 4.29 3.90 1yp7A1 GLU 13 HB2 -0.10 -0.01 0.01 -0.04 2.09 1.95 1yp7A1 GLU 13 HB3 -0.06 0.04 0.01 -0.04 1.99 1.94 1yp7A1 GLU 13 HG2 -0.04 -0.05 -0.01 -0.04 2.34 2.21 1yp7A1 GLU 13 HG3 -0.04 0.02 -0.01 -0.04 2.34 2.27 1yp7A1 LYS 14 H -0.26 0.39 -0.31 -0.55 8.42 7.68 1yp7A1 LYS 14 HA -0.12 0.10 0.47 -0.75 4.32 4.02 1yp7A1 LYS 14 HB2 -0.96 0.09 0.04 -0.04 1.87 1.00 1yp7A1 LYS 14 HB3 -0.44 0.00 0.07 -0.04 1.79 1.38 1yp7A1 LYS 14 HG2 -0.25 0.01 -0.00 -0.04 1.46 1.17 1yp7A1 LYS 14 HG3 -0.36 -0.08 0.01 -0.04 1.46 0.98 1yp7A1 LYS 14 HD2 -0.91 -0.00 -0.00 -0.04 1.69 0.73 1yp7A1 LYS 14 HD3 -0.47 0.03 -0.01 -0.04 1.68 1.19 1yp7A1 LYS 14 HE2 -0.18 -0.01 -0.01 -0.04 2.99 2.75 1yp7A1 LYS 14 HE3 -0.23 -0.03 -0.01 -0.04 2.99 2.68 1yp7A1 ILE 15 H 0.07 0.43 -0.35 -0.55 8.25 7.85 1yp7A1 ILE 15 HA 0.53 0.20 0.72 -0.75 4.18 4.88 1yp7A1 ILE 15 HB 0.20 -0.03 0.04 -0.04 1.89 2.07 1yp7A1 ILE 15 HG12 0.11 0.34 0.05 -0.04 1.49 1.96 1yp7A1 ILE 15 HG13 0.12 -0.01 -0.34 -0.04 1.21 0.94 1yp7A1 ILE 15 HG23 0.34 -0.03 -0.10 -0.04 0.93 1.10 1yp7A1 ILE 15 HD13 0.07 -0.04 -0.12 -0.04 0.88 0.75 1yp7A1 ASN 16 H 0.07 0.29 -0.32 -0.55 8.53 8.03 1yp7A1 ASN 16 HA 0.09 0.03 0.40 -0.75 4.76 4.53 1yp7A1 ASN 16 HB2 0.01 0.09 0.24 -0.04 2.88 3.18 1yp7A1 ASN 16 HB3 -0.03 -0.00 0.09 -0.04 2.79 2.80 1yp7A1 ASN 16 HD21 -0.24 -0.07 0.09 -0.04 7.03 6.76 1yp7A1 ASN 16 HD22 -0.11 0.02 -0.11 -0.04 7.74 7.50 1yp7A1 GLY 17 H 0.01 0.60 0.43 -0.55 8.43 8.92 1yp7A1 GLY 17 HA2 -0.10 -0.07 0.35 -0.51 4.01 3.68 1yp7A1 GLY 17 HA3 -0.14 0.18 0.77 -0.51 4.01 4.31 1yp7A1 GLU 18 H -0.21 0.06 0.20 -0.55 8.60 8.11 1yp7A1 GLU 18 HA -0.15 0.17 0.65 -0.75 4.29 4.20 1yp7A1 GLU 18 HB2 -0.14 -0.10 0.19 -0.04 2.09 2.00 1yp7A1 GLU 18 HB3 -0.22 -0.03 0.18 -0.04 1.99 1.88 1yp7A1 GLU 18 HG2 -0.22 0.10 -0.30 -0.04 2.34 1.88 1yp7A1 GLU 18 HG3 -0.19 0.06 0.09 -0.04 2.34 2.26 1yp7A1 TRP 19 H -0.09 0.54 0.07 -0.55 7.97 7.94 1yp7A1 TRP 19 HA -0.01 0.22 0.45 -0.75 4.62 4.52 1yp7A1 TRP 19 HB2 -0.19 -0.12 -0.32 -0.04 3.23 2.56 1yp7A1 TRP 19 HB3 -0.04 -0.11 -0.17 -0.04 3.23 2.87 1yp7A1 TRP 19 HD1 -0.14 -0.05 -0.28 -0.04 7.22 6.70 1yp7A1 TRP 19 HE1 -0.05 0.65 -0.09 -0.04 10.20 10.67 1yp7A1 TRP 19 HE3 0.11 -0.04 -0.59 -0.04 7.59 7.03 1yp7A1 TRP 19 HZ2 0.03 0.00 -0.04 -0.04 7.44 7.39 1yp7A1 TRP 19 HZ3 0.07 -0.09 -0.54 -0.04 7.13 6.53 1yp7A1 TRP 19 HH2 -0.04 -0.19 -0.38 -0.04 7.19 6.54 1yp7A1 HIS 20 H 0.51 0.28 0.17 -0.55 8.41 8.83 1yp7A1 HIS 20 HA 0.22 0.42 0.83 -0.75 4.63 5.34 1yp7A1 HIS 20 HB2 0.17 0.01 -0.11 -0.04 3.26 3.29 1yp7A1 HIS 20 HB3 0.16 0.05 -0.08 -0.04 3.20 3.29 1yp7A1 HIS 20 HD2 0.04 0.13 -0.80 -0.04 6.97 6.29 1yp7A1 HIS 20 HE1 0.04 -0.07 -0.03 -0.04 7.75 7.65 1yp7A1 THR 21 H 0.32 0.24 0.17 -0.55 8.28 8.46 1yp7A1 THR 21 HA 0.01 0.04 0.64 -0.75 4.39 4.32 1yp7A1 THR 21 HB 0.07 0.02 0.17 -0.04 4.32 4.54 1yp7A1 THR 21 HG23 -0.29 -0.00 -0.24 -0.04 1.22 0.64 1yp7A1 ILE 22 H -0.28 0.69 0.50 -0.55 8.25 8.61 1yp7A1 ILE 22 HA 0.01 0.20 0.82 -0.75 4.18 4.45 1yp7A1 ILE 22 HB -0.17 -0.01 0.05 -0.04 1.89 1.72 1yp7A1 ILE 22 HG12 0.06 0.06 -0.09 -0.04 1.49 1.48 1yp7A1 ILE 22 HG13 0.06 -0.10 -0.29 -0.04 1.21 0.83 1yp7A1 ILE 22 HG23 -0.03 -0.04 -0.06 -0.04 0.93 0.76 1yp7A1 ILE 22 HD13 0.10 0.07 -0.43 -0.04 0.88 0.58 1yp7A1 ILE 23 H -0.39 0.43 0.41 -0.55 8.25 8.15 1yp7A1 ILE 23 HA -0.11 0.21 1.05 -0.75 4.18 4.58 1yp7A1 ILE 23 HB -0.47 -0.08 0.05 -0.04 1.89 1.34 1yp7A1 ILE 23 HG12 -0.04 0.02 -0.10 -0.04 1.49 1.32 1yp7A1 ILE 23 HG13 -0.14 -0.12 -0.37 -0.04 1.21 0.54 1yp7A1 ILE 23 HG23 0.13 0.03 -0.28 -0.04 0.93 0.77 1yp7A1 ILE 23 HD13 0.02 0.00 -0.07 -0.04 0.88 0.79 1yp7A1 LEU 24 H -0.06 0.62 0.38 -0.55 8.37 8.77 1yp7A1 LEU 24 HA -0.07 0.24 1.09 -0.75 4.35 4.85 1yp7A1 LEU 24 HB2 -0.08 0.00 0.13 -0.04 1.64 1.65 1yp7A1 LEU 24 HB3 -0.04 0.04 0.10 -0.04 1.64 1.69 1yp7A1 LEU 24 HG -0.23 -0.09 -0.20 -0.04 1.64 1.07 1yp7A1 LEU 24 HD13 -0.19 0.08 0.05 -0.04 0.93 0.84 1yp7A1 LEU 24 HD23 -0.15 0.03 0.10 -0.04 0.89 0.83 1yp7A1 ALA 25 H 0.08 0.63 0.44 -0.55 8.40 9.00 1yp7A1 ALA 25 HA 0.03 0.33 0.94 -0.75 4.34 4.88 1yp7A1 ALA 25 HB3 0.03 -0.03 -0.07 -0.04 1.41 1.30 1yp7A1 SER 26 H -0.00 0.57 0.29 -0.55 8.46 8.77 1yp7A1 SER 26 HA 0.03 0.24 0.76 -0.75 4.49 4.77 1yp7A1 SER 26 HB2 0.03 0.11 -0.06 -0.04 3.95 3.99 1yp7A1 SER 26 HB3 -0.05 -0.03 -0.21 -0.04 3.93 3.59 1yp7A1 ASP 27 H 0.06 0.27 0.25 -0.55 8.40 8.43 1yp7A1 ASP 27 HA 0.00 0.14 0.69 -0.75 4.63 4.70 1yp7A1 ASP 27 HB2 0.02 0.03 0.23 -0.04 2.71 2.95 1yp7A1 ASP 27 HB3 0.03 0.11 0.12 -0.04 2.70 2.92 1yp7A1 LYS 28 H -0.08 0.12 -0.50 -0.55 8.42 7.41 1yp7A1 LYS 28 HA -0.09 0.18 0.77 -0.75 4.32 4.43 1yp7A1 LYS 28 HB2 -0.46 -0.00 0.11 -0.04 1.87 1.47 1yp7A1 LYS 28 HB3 -0.29 -0.07 0.08 -0.04 1.79 1.47 1yp7A1 LYS 28 HG2 -0.06 0.09 0.07 -0.04 1.46 1.51 1yp7A1 LYS 28 HG3 -0.01 -0.02 -0.16 -0.04 1.46 1.23 1yp7A1 LYS 28 HD2 -0.15 -0.02 -0.07 -0.04 1.69 1.41 1yp7A1 LYS 28 HD3 -0.12 -0.03 -0.02 -0.04 1.68 1.47 1yp7A1 LYS 28 HE2 0.00 -0.00 0.03 -0.04 2.99 2.97 1yp7A1 LYS 28 HE3 0.07 0.17 0.03 -0.04 2.99 3.22 1yp7A1 ARG 29 H -0.06 0.26 -0.06 -0.55 8.46 8.04 1yp7A1 ARG 29 HA -0.06 0.11 0.27 -0.75 4.34 3.90 1yp7A1 ARG 29 HB2 -0.03 0.06 0.10 -0.04 1.90 1.98 1yp7A1 ARG 29 HB3 -0.04 -0.02 0.01 -0.04 1.80 1.72 1yp7A1 ARG 29 HG2 -0.02 -0.05 -0.10 -0.04 1.67 1.46 1yp7A1 ARG 29 HG3 -0.02 0.04 0.03 -0.04 1.67 1.67 1yp7A1 ARG 29 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.15 1yp7A1 ARG 29 HD3 -0.02 -0.06 -0.02 -0.04 3.22 3.08 1yp7A1 GLU 30 H -0.09 0.08 -0.29 -0.55 8.60 7.76 1yp7A1 GLU 30 HA -0.04 0.07 0.33 -0.75 4.29 3.89 1yp7A1 GLU 30 HB2 -0.05 0.06 0.02 -0.04 2.09 2.08 1yp7A1 GLU 30 HB3 -0.06 -0.01 0.05 -0.04 1.99 1.93 1yp7A1 GLU 30 HG2 -0.16 -0.11 -0.09 -0.04 2.34 1.94 1yp7A1 GLU 30 HG3 -0.10 0.05 -0.33 -0.04 2.34 1.91 1yp7A1 LYS 31 H -0.23 0.38 -0.30 -0.55 8.42 7.72 1yp7A1 LYS 31 HA -0.07 -0.03 0.38 -0.75 4.32 3.85 1yp7A1 LYS 31 HB2 -0.51 0.14 -0.01 -0.04 1.87 1.45 1yp7A1 LYS 31 HB3 -0.38 -0.05 -0.03 -0.04 1.79 1.29 1yp7A1 LYS 31 HG2 -0.64 -0.04 0.02 -0.04 1.46 0.75 1yp7A1 LYS 31 HG3 -2.34 -0.00 -0.04 -0.04 1.46 -0.97 1yp7A1 LYS 31 HD2 -0.22 0.00 -0.03 -0.04 1.69 1.41 1yp7A1 LYS 31 HD3 -0.18 -0.04 -0.06 -0.04 1.68 1.37 1yp7A1 LYS 31 HE2 -0.19 -0.02 -0.06 -0.04 2.99 2.67 1yp7A1 LYS 31 HE3 -0.40 0.02 -0.08 -0.04 2.99 2.48 1yp7A1 ILE 32 H -0.07 0.41 -0.36 -0.55 8.25 7.69 1yp7A1 ILE 32 HA 0.02 0.14 0.76 -0.75 4.18 4.35 1yp7A1 ILE 32 HB -0.02 -0.02 0.01 -0.04 1.89 1.81 1yp7A1 ILE 32 HG12 -0.05 -0.04 -0.06 -0.04 1.49 1.30 1yp7A1 ILE 32 HG13 -0.02 0.07 -0.20 -0.04 1.21 1.01 1yp7A1 ILE 32 HG23 0.02 0.01 -0.31 -0.04 0.93 0.61 1yp7A1 ILE 32 HD13 -0.01 -0.01 -0.22 -0.04 0.88 0.60 1yp7A1 GLU 33 H -0.02 0.21 -0.12 -0.55 8.60 8.13 1yp7A1 GLU 33 HA 0.01 0.08 0.57 -0.75 4.29 4.19 1yp7A1 GLU 33 HB2 -0.00 0.10 0.04 -0.04 2.09 2.18 1yp7A1 GLU 33 HB3 0.00 -0.11 0.14 -0.04 1.99 1.99 1yp7A1 GLU 33 HG2 -0.01 -0.00 -0.07 -0.04 2.34 2.22 1yp7A1 GLU 33 HG3 -0.03 0.34 -0.14 -0.04 2.34 2.48 1yp7A1 ASP 34 H 0.03 0.05 0.13 -0.55 8.40 8.06 1yp7A1 ASP 34 HA 0.06 0.09 0.39 -0.75 4.63 4.41 1yp7A1 ASP 34 HB2 0.03 -0.01 0.10 -0.04 2.71 2.78 1yp7A1 ASP 34 HB3 0.04 -0.01 0.10 -0.04 2.70 2.79 1yp7A1 ASN 35 H 0.05 0.18 0.21 -0.55 8.53 8.42 1yp7A1 ASN 35 HA 0.04 0.02 0.35 -0.75 4.76 4.41 1yp7A1 ASN 35 HB2 0.02 0.27 0.00 -0.04 2.88 3.13 1yp7A1 ASN 35 HB3 0.02 -0.04 0.11 -0.04 2.79 2.83 1yp7A1 ASN 35 HD21 0.02 -0.04 -0.05 -0.04 7.03 6.92 1yp7A1 ASN 35 HD22 0.02 0.03 -0.09 -0.04 7.74 7.66 1yp7A1 GLY 36 H 0.03 0.55 -0.62 -0.55 8.43 7.84 1yp7A1 GLY 36 HA2 0.03 -0.03 0.48 -0.51 4.01 3.97 1yp7A1 GLY 36 HA3 0.03 0.16 0.14 -0.51 4.01 3.84 1yp7A1 ASN 37 H 0.09 0.09 0.17 -0.55 8.53 8.34 1yp7A1 ASN 37 HA -0.01 0.10 0.31 -0.75 4.76 4.41 1yp7A1 ASN 37 HB2 0.10 -0.02 0.08 -0.04 2.88 3.00 1yp7A1 ASN 37 HB3 -0.31 -0.01 -0.01 -0.04 2.79 2.42 1yp7A1 ASN 37 HD21 -0.05 -0.01 0.01 -0.04 7.03 6.94 1yp7A1 ASN 37 HD22 -0.03 -0.01 0.02 -0.04 7.74 7.67 1yp7A1 PHE 38 H 0.26 0.38 -0.31 -0.55 8.34 8.11 1yp7A1 PHE 38 HA 0.01 0.19 0.78 -0.75 4.62 4.85 1yp7A1 PHE 38 HB2 0.04 0.06 -0.13 -0.04 3.15 3.08 1yp7A1 PHE 38 HB3 0.07 -0.06 0.02 -0.04 3.06 3.05 1yp7A1 PHE 38 HD2 0.09 -0.05 -0.12 -0.04 7.28 7.17 1yp7A1 PHE 38 HE2 0.15 -0.01 -0.13 -0.04 7.38 7.34 1yp7A1 PHE 38 HZ 0.13 0.21 -0.14 -0.04 7.32 7.49 1yp7A1 ARG 39 H 0.02 0.44 -0.35 -0.55 8.46 8.01 1yp7A1 ARG 39 HA -0.11 0.06 0.54 -0.75 4.34 4.07 1yp7A1 ARG 39 HB2 0.01 0.07 -0.07 -0.04 1.90 1.86 1yp7A1 ARG 39 HB3 0.03 -0.01 0.14 -0.04 1.80 1.92 1yp7A1 ARG 39 HG2 -0.06 -0.06 -0.07 -0.04 1.67 1.44 1yp7A1 ARG 39 HG3 -0.08 0.06 -0.03 -0.04 1.67 1.58 1yp7A1 ARG 39 HD2 0.05 0.12 -0.56 -0.04 3.22 2.79 1yp7A1 ARG 39 HD3 0.12 -0.10 -0.06 -0.04 3.22 3.14 1yp7A1 LEU 40 H -0.17 0.46 -0.15 -0.55 8.37 7.96 1yp7A1 LEU 40 HA -0.16 0.19 0.67 -0.75 4.35 4.30 1yp7A1 LEU 40 HB2 -0.25 -0.02 -0.04 -0.04 1.64 1.29 1yp7A1 LEU 40 HB3 -0.65 -0.05 -0.22 -0.04 1.64 0.68 1yp7A1 LEU 40 HG -0.29 -0.11 -0.46 -0.04 1.64 0.74 1yp7A1 LEU 40 HD13 -0.66 -0.00 -0.12 -0.04 0.93 0.10 1yp7A1 LEU 40 HD23 -0.63 0.03 -0.21 -0.04 0.89 0.03 1yp7A1 PHE 41 H 0.07 0.59 0.22 -0.55 8.34 8.67 1yp7A1 PHE 41 HA 0.05 0.05 0.83 -0.75 4.62 4.79 1yp7A1 PHE 41 HB2 -1.08 0.07 0.20 -0.04 3.15 2.30 1yp7A1 PHE 41 HB3 -0.32 0.09 0.06 -0.04 3.06 2.85 1yp7A1 PHE 41 HD2 -0.04 0.07 0.01 -0.04 7.28 7.28 1yp7A1 PHE 41 HE2 0.04 -0.04 -0.18 -0.04 7.38 7.17 1yp7A1 PHE 41 HZ 0.04 -0.08 -0.13 -0.04 7.32 7.11 1yp7A1 LEU 42 H 0.29 0.12 0.03 -0.55 8.37 8.26 1yp7A1 LEU 42 HA -0.34 0.09 0.50 -0.75 4.35 3.84 1yp7A1 LEU 42 HB2 -0.15 -0.02 -0.08 -0.04 1.64 1.35 1yp7A1 LEU 42 HB3 0.10 -0.06 -0.18 -0.04 1.64 1.46 1yp7A1 LEU 42 HG -0.22 0.04 -0.34 -0.04 1.64 1.08 1yp7A1 LEU 42 HD13 -0.91 0.04 -0.11 -0.04 0.93 -0.09 1yp7A1 LEU 42 HD23 -0.84 -0.01 -0.25 -0.04 0.89 -0.25 1yp7A1 GLU 43 H -0.20 0.58 0.46 -0.55 8.60 8.89 1yp7A1 GLU 43 HA -0.07 0.32 1.02 -0.75 4.29 4.80 1yp7A1 GLU 43 HB2 -0.02 -0.04 0.03 -0.04 2.09 2.01 1yp7A1 GLU 43 HB3 0.01 -0.07 0.04 -0.04 1.99 1.93 1yp7A1 GLU 43 HG2 0.22 0.06 -0.18 -0.04 2.34 2.40 1yp7A1 GLU 43 HG3 0.10 0.08 -0.16 -0.04 2.34 2.32 1yp7A1 GLN 44 H -0.16 0.28 0.37 -0.55 8.47 8.42 1yp7A1 GLN 44 HA 0.02 0.31 0.65 -0.75 4.36 4.59 1yp7A1 GLN 44 HB2 -0.05 -0.09 -0.23 -0.04 2.15 1.74 1yp7A1 GLN 44 HB3 -0.03 -0.04 -0.20 -0.04 2.02 1.70 1yp7A1 GLN 44 HG2 -0.06 -0.09 -0.14 -0.04 2.40 2.06 1yp7A1 GLN 44 HG3 -0.08 0.10 -0.18 -0.04 2.39 2.19 1yp7A1 GLN 44 HE21 -0.03 -0.01 -0.07 -0.04 6.97 6.82 1yp7A1 GLN 44 HE22 -0.03 -0.04 -0.10 -0.04 7.69 7.48 1yp7A1 ILE 45 H 0.10 0.65 0.26 -0.55 8.25 8.71 1yp7A1 ILE 45 HA -0.06 0.21 0.95 -0.75 4.18 4.52 1yp7A1 ILE 45 HB 0.18 0.24 0.08 -0.04 1.89 2.36 1yp7A1 ILE 45 HG12 -0.26 -0.04 -0.12 -0.04 1.49 1.02 1yp7A1 ILE 45 HG13 -0.08 -0.04 -0.37 -0.04 1.21 0.68 1yp7A1 ILE 45 HG23 -0.03 -0.05 -0.32 -0.04 0.93 0.49 1yp7A1 ILE 45 HD13 -0.48 0.02 -0.16 -0.04 0.88 0.21 1yp7A1 HIS 46 H 0.07 0.77 0.28 -0.55 8.41 8.99 1yp7A1 HIS 46 HA -0.01 0.11 0.93 -0.75 4.63 4.91 1yp7A1 HIS 46 HB2 -0.02 0.02 0.02 -0.04 3.26 3.24 1yp7A1 HIS 46 HB3 -0.02 -0.09 0.19 -0.04 3.20 3.24 1yp7A1 HIS 46 HD2 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1yp7A1 HIS 46 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.71 1yp7A1 VAL 47 H 0.16 0.18 0.10 -0.55 8.24 8.13 1yp7A1 VAL 47 HA 0.06 0.08 0.69 -0.75 4.13 4.21 1yp7A1 VAL 47 HB 0.06 -0.03 0.13 -0.04 2.12 2.25 1yp7A1 VAL 47 HG13 0.05 0.00 -0.23 -0.04 0.97 0.75 1yp7A1 VAL 47 HG23 0.05 0.04 -0.12 -0.04 0.95 0.88 1yp7A1 LEU 48 H 0.04 0.58 0.33 -0.55 8.37 8.77 1yp7A1 LEU 48 HA 0.01 0.19 0.84 -0.75 4.35 4.64 1yp7A1 LEU 48 HB2 0.01 -0.02 0.00 -0.04 1.64 1.59 1yp7A1 LEU 48 HB3 -0.01 -0.17 0.16 -0.04 1.64 1.57 1yp7A1 LEU 48 HG -0.12 0.07 -0.24 -0.04 1.64 1.30 1yp7A1 LEU 48 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.70 1yp7A1 LEU 48 HD23 -0.21 0.05 -0.09 -0.04 0.89 0.59 1yp7A1 GLU 49 H 0.02 0.11 0.15 -0.55 8.60 8.32 1yp7A1 GLU 49 HA 0.03 0.13 0.40 -0.75 4.29 4.10 1yp7A1 GLU 49 HB2 0.01 -0.04 0.18 -0.04 2.09 2.20 1yp7A1 GLU 49 HB3 0.02 0.04 -0.02 -0.04 1.99 1.99 1yp7A1 GLU 49 HG2 0.02 0.03 0.07 -0.04 2.34 2.42 1yp7A1 GLU 49 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 1yp7A1 LYS 50 H 0.04 0.01 -0.00 -0.55 8.42 7.91 1yp7A1 LYS 50 HA 0.06 0.32 1.05 -0.75 4.32 5.00 1yp7A1 LYS 50 HB2 0.03 -0.04 0.05 -0.04 1.87 1.88 1yp7A1 LYS 50 HB3 0.02 0.01 0.22 -0.04 1.79 2.00 1yp7A1 LYS 50 HG2 0.01 0.10 -0.03 -0.04 1.46 1.50 1yp7A1 LYS 50 HG3 0.02 -0.09 -0.27 -0.04 1.46 1.07 1yp7A1 LYS 50 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1yp7A1 LYS 50 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1yp7A1 LYS 50 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1yp7A1 LYS 50 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 1yp7A1 SER 51 H 0.09 0.09 -0.17 -0.55 8.46 7.92 1yp7A1 SER 51 HA 0.27 0.19 0.73 -0.75 4.49 4.93 1yp7A1 SER 51 HB2 0.08 0.22 0.07 -0.04 3.95 4.29 1yp7A1 SER 51 HB3 0.08 -0.01 -0.18 -0.04 3.93 3.77 1yp7A1 LEU 52 H 0.04 0.66 0.33 -0.55 8.37 8.85 1yp7A1 LEU 52 HA -0.03 0.17 0.92 -0.75 4.35 4.67 1yp7A1 LEU 52 HB2 -0.15 -0.05 0.04 -0.04 1.64 1.44 1yp7A1 LEU 52 HB3 -0.12 0.04 -0.13 -0.04 1.64 1.39 1yp7A1 LEU 52 HG -0.84 -0.03 -0.34 -0.04 1.64 0.39 1yp7A1 LEU 52 HD13 -0.45 0.00 -0.18 -0.04 0.93 0.26 1yp7A1 LEU 52 HD23 -0.07 0.03 -0.11 -0.04 0.89 0.70 1yp7A1 VAL 53 H -0.00 0.75 0.28 -0.55 8.24 8.72 1yp7A1 VAL 53 HA -0.00 0.17 0.99 -0.75 4.13 4.53 1yp7A1 VAL 53 HB 0.02 -0.06 0.22 -0.04 2.12 2.26 1yp7A1 VAL 53 HG13 -0.00 0.00 -0.14 -0.04 0.97 0.79 1yp7A1 VAL 53 HG23 -0.08 0.00 -0.05 -0.04 0.95 0.78 1yp7A1 LEU 54 H -0.02 0.77 0.33 -0.55 8.37 8.91 1yp7A1 LEU 54 HA -0.23 0.22 0.95 -0.75 4.35 4.54 1yp7A1 LEU 54 HB2 0.00 -0.07 0.13 -0.04 1.64 1.65 1yp7A1 LEU 54 HB3 -0.60 0.03 -0.06 -0.04 1.64 0.97 1yp7A1 LEU 54 HG -0.03 0.05 -0.19 -0.04 1.64 1.43 1yp7A1 LEU 54 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.66 1yp7A1 LEU 54 HD23 -0.22 0.01 -0.25 -0.04 0.89 0.39 1yp7A1 LYS 55 H -0.25 0.68 0.35 -0.55 8.42 8.64 1yp7A1 LYS 55 HA -0.04 0.17 1.10 -0.75 4.32 4.80 1yp7A1 LYS 55 HB2 -0.07 -0.08 0.18 -0.04 1.87 1.85 1yp7A1 LYS 55 HB3 -0.01 0.06 0.04 -0.04 1.79 1.84 1yp7A1 LYS 55 HG2 -0.03 -0.03 -0.24 -0.04 1.46 1.12 1yp7A1 LYS 55 HG3 -0.01 -0.00 -0.09 -0.04 1.46 1.32 1yp7A1 LYS 55 HD2 0.01 0.01 -0.15 -0.04 1.69 1.52 1yp7A1 LYS 55 HD3 0.02 -0.03 -0.13 -0.04 1.68 1.50 1yp7A1 LYS 55 HE2 0.03 0.08 -0.05 -0.04 2.99 3.00 1yp7A1 LYS 55 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.86 1yp7A1 PHE 56 H 0.17 0.75 0.39 -0.55 8.34 9.09 1yp7A1 PHE 56 HA -0.02 0.25 0.96 -0.75 4.62 5.06 1yp7A1 PHE 56 HB2 -0.09 0.02 -0.16 -0.04 3.15 2.89 1yp7A1 PHE 56 HB3 -0.08 -0.06 -0.08 -0.04 3.06 2.80 1yp7A1 PHE 56 HD2 -0.12 0.03 -0.46 -0.04 7.28 6.69 1yp7A1 PHE 56 HE2 -0.19 -0.01 -0.21 -0.04 7.38 6.93 1yp7A1 PHE 56 HZ -0.31 -0.02 -0.20 -0.04 7.32 6.75 1yp7A1 HIS 57 H 0.12 0.46 0.26 -0.55 8.41 8.71 1yp7A1 HIS 57 HA 0.11 0.23 0.62 -0.75 4.63 4.84 1yp7A1 HIS 57 HB2 0.06 -0.06 -0.15 -0.04 3.26 3.08 1yp7A1 HIS 57 HB3 0.08 -0.02 -0.17 -0.04 3.20 3.05 1yp7A1 HIS 57 HD2 0.00 0.06 -0.58 -0.04 6.97 6.41 1yp7A1 HIS 57 HE1 0.01 0.16 -0.09 -0.04 7.75 7.79 1yp7A1 THR 58 H 0.19 0.54 0.30 -0.55 8.28 8.76 1yp7A1 THR 58 HA 0.26 0.28 0.87 -0.75 4.39 5.04 1yp7A1 THR 58 HB 0.11 0.02 0.06 -0.04 4.32 4.46 1yp7A1 THR 58 HG23 0.02 0.03 -0.14 -0.04 1.22 1.08 1yp7A1 VAL 59 H 0.24 0.29 0.17 -0.55 8.24 8.38 1yp7A1 VAL 59 HA 0.09 0.38 0.93 -0.75 4.13 4.77 1yp7A1 VAL 59 HB 0.09 -0.04 -0.04 -0.04 2.12 2.09 1yp7A1 VAL 59 HG13 -0.03 -0.04 -0.31 -0.04 0.97 0.56 1yp7A1 VAL 59 HG23 -0.07 0.05 -0.34 -0.04 0.95 0.56 1yp7A1 ARG 60 H 0.04 0.60 0.15 -0.55 8.46 8.70 1yp7A1 ARG 60 HA 0.05 0.07 0.71 -0.75 4.34 4.41 1yp7A1 ARG 60 HB2 0.04 0.06 0.01 -0.04 1.90 1.96 1yp7A1 ARG 60 HB3 0.03 0.00 0.00 -0.04 1.80 1.79 1yp7A1 ARG 60 HG2 0.04 -0.06 0.12 -0.04 1.67 1.73 1yp7A1 ARG 60 HG3 0.05 0.14 -0.12 -0.04 1.67 1.70 1yp7A1 ARG 60 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 1yp7A1 ARG 60 HD3 0.04 0.02 -0.08 -0.04 3.22 3.15 1yp7A1 ASP 61 H 0.03 0.18 0.12 -0.55 8.40 8.18 1yp7A1 ASP 61 HA 0.01 0.05 0.34 -0.75 4.63 4.27 1yp7A1 ASP 61 HB2 0.01 -0.05 -0.28 -0.04 2.71 2.35 1yp7A1 ASP 61 HB3 0.01 0.21 0.12 -0.04 2.70 3.00 1yp7A1 GLU 62 H 0.01 0.00 -0.37 -0.55 8.60 7.70 1yp7A1 GLU 62 HA -0.02 0.04 0.16 -0.75 4.29 3.72 1yp7A1 GLU 62 HB2 -0.01 0.22 -0.01 -0.04 2.09 2.24 1yp7A1 GLU 62 HB3 -0.03 0.00 0.17 -0.04 1.99 2.10 1yp7A1 GLU 62 HG2 -0.02 0.07 -0.01 -0.04 2.34 2.34 1yp7A1 GLU 62 HG3 -0.00 -0.15 -0.21 -0.04 2.34 1.94 1yp7A1 GLU 63 H 0.00 0.50 -0.52 -0.55 8.60 8.04 1yp7A1 GLU 63 HA -0.03 0.09 0.78 -0.75 4.29 4.37 1yp7A1 GLU 63 HB2 -0.00 0.02 0.04 -0.04 2.09 2.11 1yp7A1 GLU 63 HB3 0.01 0.09 0.16 -0.04 1.99 2.20 1yp7A1 GLU 63 HG2 0.00 0.03 -0.26 -0.04 2.34 2.07 1yp7A1 GLU 63 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.30 1yp7A1 CYS 64 H -0.07 0.12 0.13 -0.55 8.50 8.14 1yp7A1 CYS 64 HA 0.00 0.28 0.76 -0.75 4.58 4.87 1yp7A1 CYS 64 HB2 -0.17 -0.06 0.12 -0.04 2.97 2.82 1yp7A1 CYS 64 HB3 -0.29 0.01 -0.06 -0.04 2.97 2.58 1yp7A1 SER 65 H 0.11 0.75 0.31 -0.55 8.46 9.08 1yp7A1 SER 65 HA 0.04 0.11 0.90 -0.75 4.49 4.78 1yp7A1 SER 65 HB2 0.08 -0.07 0.12 -0.04 3.95 4.04 1yp7A1 SER 65 HB3 0.06 0.05 -0.00 -0.04 3.93 3.99 1yp7A1 GLU 66 H 0.05 0.10 0.11 -0.55 8.60 8.32 1yp7A1 GLU 66 HA 0.14 0.21 0.66 -0.75 4.29 4.55 1yp7A1 GLU 66 HB2 0.05 -0.05 0.08 -0.04 2.09 2.12 1yp7A1 GLU 66 HB3 0.07 0.03 0.07 -0.04 1.99 2.11 1yp7A1 GLU 66 HG2 0.03 -0.03 0.04 -0.04 2.34 2.33 1yp7A1 GLU 66 HG3 0.03 -0.01 0.01 -0.04 2.34 2.33 1yp7A1 LEU 67 H 0.12 0.75 0.30 -0.55 8.37 9.00 1yp7A1 LEU 67 HA 0.06 0.03 0.47 -0.75 4.35 4.16 1yp7A1 LEU 67 HB2 0.05 -0.01 0.07 -0.04 1.64 1.71 1yp7A1 LEU 67 HB3 0.06 0.10 -0.25 -0.04 1.64 1.51 1yp7A1 LEU 67 HG -0.02 -0.03 -0.40 -0.04 1.64 1.15 1yp7A1 LEU 67 HD13 -0.18 0.01 -0.16 -0.04 0.93 0.56 1yp7A1 LEU 67 HD23 0.04 0.03 -0.38 -0.04 0.89 0.53 1yp7A1 SER 68 H 0.06 0.18 0.18 -0.55 8.46 8.34 1yp7A1 SER 68 HA 0.10 0.34 1.18 -0.75 4.49 5.35 1yp7A1 SER 68 HB2 0.04 -0.04 0.03 -0.04 3.95 3.94 1yp7A1 SER 68 HB3 0.03 0.03 0.01 -0.04 3.93 3.96 1yp7A1 MET 69 H 0.07 0.61 0.34 -0.55 8.47 8.95 1yp7A1 MET 69 HA 0.06 0.16 0.84 -0.75 4.52 4.83 1yp7A1 MET 69 HB2 0.15 -0.04 -0.00 -0.04 2.15 2.22 1yp7A1 MET 69 HB3 0.07 0.02 -0.12 -0.04 2.03 1.96 1yp7A1 MET 69 HG2 -0.09 0.08 -0.13 -0.04 2.63 2.45 1yp7A1 MET 69 HG3 -0.08 -0.04 -0.46 -0.04 2.56 1.94 1yp7A1 MET 69 HE3 -1.37 0.00 -0.21 -0.04 2.10 0.49 1yp7A1 VAL 70 H 0.07 0.24 0.16 -0.55 8.24 8.16 1yp7A1 VAL 70 HA 0.04 0.23 1.04 -0.75 4.13 4.68 1yp7A1 VAL 70 HB 0.05 -0.02 0.17 -0.04 2.12 2.29 1yp7A1 VAL 70 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.79 1yp7A1 VAL 70 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84 1yp7A1 ALA 71 H 0.07 0.72 0.31 -0.55 8.40 8.96 1yp7A1 ALA 71 HA 0.15 0.33 0.91 -0.75 4.34 4.97 1yp7A1 ALA 71 HB3 0.20 -0.03 -0.05 -0.04 1.41 1.49 1yp7A1 ASP 72 H 0.11 0.53 0.39 -0.55 8.40 8.88 1yp7A1 ASP 72 HA 0.14 0.15 1.06 -0.75 4.63 5.23 1yp7A1 ASP 72 HB2 0.07 -0.03 0.15 -0.04 2.71 2.86 1yp7A1 ASP 72 HB3 0.05 0.11 0.12 -0.04 2.70 2.93 1yp7A1 LYS 73 H 0.03 0.61 0.37 -0.55 8.42 8.88 1yp7A1 LYS 73 HA -0.63 0.13 0.54 -0.75 4.32 3.61 1yp7A1 LYS 73 HB2 -0.09 -0.05 0.18 -0.04 1.87 1.88 1yp7A1 LYS 73 HB3 -0.21 0.10 0.10 -0.04 1.79 1.73 1yp7A1 LYS 73 HG2 -0.54 -0.03 -0.04 -0.04 1.46 0.81 1yp7A1 LYS 73 HG3 0.02 0.05 -0.11 -0.04 1.46 1.37 1yp7A1 LYS 73 HD2 -0.02 -0.02 0.10 -0.04 1.69 1.71 1yp7A1 LYS 73 HD3 -0.09 -0.00 0.03 -0.04 1.68 1.58 1yp7A1 LYS 73 HE2 0.05 -0.07 -0.03 -0.04 2.99 2.90 1yp7A1 LYS 73 HE3 0.12 0.04 -0.05 -0.04 2.99 3.06 1yp7A1 THR 74 H -0.27 0.45 0.26 -0.55 8.28 8.17 1yp7A1 THR 74 HA -0.04 0.17 0.79 -0.75 4.39 4.56 1yp7A1 THR 74 HB -0.03 -0.15 0.17 -0.04 4.32 4.27 1yp7A1 THR 74 HG23 -0.07 0.03 -0.22 -0.04 1.22 0.91 1yp7A1 GLU 75 H -0.03 0.11 0.13 -0.55 8.60 8.26 1yp7A1 GLU 75 HA -0.04 0.16 0.54 -0.75 4.29 4.20 1yp7A1 GLU 75 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.05 1yp7A1 GLU 75 HB3 -0.02 0.01 0.09 -0.04 1.99 2.04 1yp7A1 GLU 75 HG2 -0.02 0.04 0.00 -0.04 2.34 2.33 1yp7A1 GLU 75 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1yp7A1 LYS 76 H -0.06 0.01 -0.18 -0.55 8.42 7.63 1yp7A1 LYS 76 HA -0.04 0.19 1.01 -0.75 4.32 4.73 1yp7A1 LYS 76 HB2 -0.04 0.09 0.02 -0.04 1.87 1.91 1yp7A1 LYS 76 HB3 -0.03 -0.01 -0.00 -0.04 1.79 1.71 1yp7A1 LYS 76 HG2 -0.05 -0.13 0.05 -0.04 1.46 1.29 1yp7A1 LYS 76 HG3 -0.07 0.03 -0.06 -0.04 1.46 1.32 1yp7A1 LYS 76 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.57 1yp7A1 LYS 76 HD3 -0.03 0.05 -0.05 -0.04 1.68 1.61 1yp7A1 LYS 76 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 1yp7A1 LYS 76 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.91 1yp7A1 ALA 77 H -0.04 0.12 0.14 -0.55 8.40 8.08 1yp7A1 ALA 77 HA -0.06 0.04 0.40 -0.75 4.34 3.96 1yp7A1 ALA 77 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 1yp7A1 GLY 78 H -0.07 0.12 0.17 -0.55 8.43 8.11 1yp7A1 GLY 78 HA2 -0.04 -0.00 0.27 -0.51 4.01 3.73 1yp7A1 GLY 78 HA3 -0.11 -0.01 -0.09 -0.51 4.01 3.29 1yp7A1 GLU 79 H -0.21 0.43 -0.36 -0.55 8.60 7.91 1yp7A1 GLU 79 HA -0.15 0.36 1.23 -0.75 4.29 4.98 1yp7A1 GLU 79 HB2 -0.09 -0.03 -0.13 -0.04 2.09 1.81 1yp7A1 GLU 79 HB3 -0.14 -0.01 0.03 -0.04 1.99 1.84 1yp7A1 GLU 79 HG2 -0.17 0.05 -0.21 -0.04 2.34 1.97 1yp7A1 GLU 79 HG3 -0.11 0.02 -0.00 -0.04 2.34 2.21 1yp7A1 TYR 80 H -0.44 0.68 0.41 -0.55 8.29 8.40 1yp7A1 TYR 80 HA -0.23 0.28 0.94 -0.75 4.56 4.79 1yp7A1 TYR 80 HB2 -1.53 -0.04 -0.08 -0.04 3.06 1.36 1yp7A1 TYR 80 HB3 -0.34 -0.03 -0.16 -0.04 2.98 2.41 1yp7A1 TYR 80 HD2 -0.23 0.05 -0.45 -0.04 7.15 6.48 1yp7A1 TYR 80 HE2 0.02 -0.02 -0.30 -0.04 6.85 6.51 1yp7A1 SER 81 H -0.01 0.62 0.35 -0.55 8.46 8.87 1yp7A1 SER 81 HA -0.15 0.31 1.15 -0.75 4.49 5.04 1yp7A1 SER 81 HB2 -0.10 0.02 0.15 -0.04 3.95 3.97 1yp7A1 SER 81 HB3 -0.04 -0.06 -0.00 -0.04 3.93 3.78 1yp7A1 VAL 82 H -0.12 0.64 0.37 -0.55 8.24 8.58 1yp7A1 VAL 82 HA 0.11 0.09 0.69 -0.75 4.13 4.27 1yp7A1 VAL 82 HB 0.17 0.04 -0.22 -0.04 2.12 2.07 1yp7A1 VAL 82 HG13 0.17 -0.01 -0.26 -0.04 0.97 0.83 1yp7A1 VAL 82 HG23 0.12 0.05 -0.09 -0.04 0.95 0.99 1yp7A1 THR 83 H 0.14 0.19 0.22 -0.55 8.28 8.28 1yp7A1 THR 83 HA 0.18 0.25 1.01 -0.75 4.39 5.08 1yp7A1 THR 83 HB 0.13 -0.02 0.23 -0.04 4.32 4.62 1yp7A1 THR 83 HG23 0.11 0.01 -0.05 -0.04 1.22 1.24 1yp7A1 TYR 84 H 0.17 0.63 0.09 -0.55 8.29 8.62 1yp7A1 TYR 84 HA 0.01 0.01 0.50 -0.75 4.56 4.32 1yp7A1 TYR 84 HB2 -0.02 0.10 -0.16 -0.04 3.06 2.94 1yp7A1 TYR 84 HB3 -0.01 -0.00 -0.18 -0.04 2.98 2.75 1yp7A1 TYR 84 HD2 -0.23 -0.00 -0.12 -0.04 7.15 6.76 1yp7A1 TYR 84 HE2 -0.76 0.03 -0.15 -0.04 6.85 5.93 1yp7A1 ASP 85 H -0.34 0.13 0.09 -0.55 8.40 7.74 1yp7A1 ASP 85 HA -0.13 -0.01 0.32 -0.75 4.63 4.05 1yp7A1 ASP 85 HB2 -0.74 0.00 -0.08 -0.04 2.71 1.85 1yp7A1 ASP 85 HB3 0.01 0.14 -0.02 -0.04 2.70 2.78 1yp7A1 GLY 86 H 0.04 0.01 -0.18 -0.55 8.43 7.76 1yp7A1 GLY 86 HA2 0.09 -0.07 0.35 -0.51 4.01 3.87 1yp7A1 GLY 86 HA3 0.11 0.27 0.91 -0.51 4.01 4.79 1yp7A1 PHE 87 H 0.19 0.71 0.41 -0.55 8.34 9.10 1yp7A1 PHE 87 HA 0.06 0.13 1.02 -0.75 4.62 5.07 1yp7A1 PHE 87 HB2 0.02 -0.05 0.06 -0.04 3.15 3.14 1yp7A1 PHE 87 HB3 0.01 -0.00 0.22 -0.04 3.06 3.25 1yp7A1 PHE 87 HD2 0.02 -0.03 -0.04 -0.04 7.28 7.19 1yp7A1 PHE 87 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 1yp7A1 PHE 87 HZ 0.00 -0.02 -0.05 -0.04 7.32 7.21 1yp7A1 ASN 88 H -0.34 0.51 0.38 -0.55 8.53 8.53 1yp7A1 ASN 88 HA -0.27 0.43 1.36 -0.75 4.76 5.53 1yp7A1 ASN 88 HB2 0.02 -0.04 0.05 -0.04 2.88 2.87 1yp7A1 ASN 88 HB3 0.00 -0.00 -0.04 -0.04 2.79 2.72 1yp7A1 ASN 88 HD21 0.31 0.42 -0.13 -0.04 7.03 7.59 1yp7A1 ASN 88 HD22 0.15 0.15 -0.07 -0.04 7.74 7.93 1yp7A1 THR 89 H -0.17 0.54 0.48 -0.55 8.28 8.58 1yp7A1 THR 89 HA -0.19 0.31 1.14 -0.75 4.39 4.89 1yp7A1 THR 89 HB -0.09 0.02 0.12 -0.04 4.32 4.33 1yp7A1 THR 89 HG23 -0.20 -0.01 -0.11 -0.04 1.22 0.86 1yp7A1 PHE 90 H -0.28 0.63 0.43 -0.55 8.34 8.56 1yp7A1 PHE 90 HA 0.02 0.22 0.78 -0.75 4.62 4.89 1yp7A1 PHE 90 HB2 0.01 0.08 0.06 -0.04 3.15 3.26 1yp7A1 PHE 90 HB3 -0.03 -0.03 -0.09 -0.04 3.06 2.87 1yp7A1 PHE 90 HD2 0.00 0.04 -0.36 -0.04 7.28 6.92 1yp7A1 PHE 90 HE2 -0.08 -0.01 -0.26 -0.04 7.38 6.99 1yp7A1 PHE 90 HZ -0.21 -0.02 -0.19 -0.04 7.32 6.87 1yp7A1 THR 91 H 0.27 0.55 0.44 -0.55 8.28 8.99 1yp7A1 THR 91 HA 0.07 0.40 0.87 -0.75 4.39 4.97 1yp7A1 THR 91 HB -0.01 -0.12 0.05 -0.04 4.32 4.20 1yp7A1 THR 91 HG23 -0.01 0.02 -0.25 -0.04 1.22 0.95 1yp7A1 ILE 92 H -0.04 0.18 0.13 -0.55 8.25 7.97 1yp7A1 ILE 92 HA 0.05 0.33 1.09 -0.75 4.18 4.89 1yp7A1 ILE 92 HB -0.18 -0.13 0.22 -0.04 1.89 1.76 1yp7A1 ILE 92 HG12 0.01 0.08 -0.12 -0.04 1.49 1.42 1yp7A1 ILE 92 HG13 0.15 -0.05 -0.37 -0.04 1.21 0.90 1yp7A1 ILE 92 HG23 -0.06 0.02 -0.06 -0.04 0.93 0.79 1yp7A1 ILE 92 HD13 0.06 0.00 -0.11 -0.04 0.88 0.80 1yp7A1 PRO 93 HA -0.01 -0.03 0.50 -0.51 4.44 4.39 1yp7A1 PRO 93 HB2 0.08 0.04 -0.06 -0.04 2.28 2.30 1yp7A1 PRO 93 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 1yp7A1 PRO 93 HG2 0.05 0.07 -0.10 -0.04 2.03 2.01 1yp7A1 PRO 93 HG3 0.02 0.01 -0.04 -0.04 2.03 1.99 1yp7A1 PRO 93 HD2 0.10 0.30 -0.05 -0.04 3.68 3.99 1yp7A1 PRO 93 HD3 0.11 0.12 -0.16 -0.04 3.65 3.68 1yp7A1 LYS 94 H 0.06 0.33 -0.08 -0.55 8.42 8.18 1yp7A1 LYS 94 HA 0.02 0.32 0.55 -0.75 4.32 4.46 1yp7A1 LYS 94 HB2 0.11 0.14 -0.28 -0.04 1.87 1.80 1yp7A1 LYS 94 HB3 0.25 -0.08 -0.07 -0.04 1.79 1.85 1yp7A1 LYS 94 HG2 0.23 -0.03 -0.08 -0.04 1.46 1.53 1yp7A1 LYS 94 HG3 0.36 -0.05 -0.16 -0.04 1.46 1.57 1yp7A1 LYS 94 HD2 0.11 -0.07 -0.06 -0.04 1.69 1.64 1yp7A1 LYS 94 HD3 0.05 0.12 0.09 -0.04 1.68 1.90 1yp7A1 LYS 94 HE2 0.05 0.38 0.15 -0.04 2.99 3.53 1yp7A1 LYS 94 HE3 0.07 -0.05 -0.04 -0.04 2.99 2.93 1yp7A1 THR 95 H -0.12 0.44 0.37 -0.55 8.28 8.42 1yp7A1 THR 95 HA -0.83 0.12 0.60 -0.75 4.39 3.53 1yp7A1 THR 95 HB -0.20 0.02 0.04 -0.04 4.32 4.14 1yp7A1 THR 95 HG23 -0.27 0.03 -0.10 -0.04 1.22 0.84 1yp7A1 ASP 96 H -0.97 0.31 0.28 -0.55 8.40 7.47 1yp7A1 ASP 96 HA -0.25 0.41 1.06 -0.75 4.63 5.10 1yp7A1 ASP 96 HB2 0.02 0.20 0.18 -0.04 2.71 3.07 1yp7A1 ASP 96 HB3 -0.04 -0.05 0.02 -0.04 2.70 2.59 1yp7A1 TYR 97 H -0.26 0.07 -0.01 -0.55 8.29 7.55 1yp7A1 TYR 97 HA 0.25 0.04 0.31 -0.75 4.56 4.41 1yp7A1 TYR 97 HB2 0.02 0.17 0.10 -0.04 3.06 3.31 1yp7A1 TYR 97 HB3 0.05 0.20 -0.05 -0.04 2.98 3.14 1yp7A1 TYR 97 HD2 0.04 0.12 -0.27 -0.04 7.15 7.01 1yp7A1 TYR 97 HE2 -0.10 0.01 -0.19 -0.04 6.85 6.52 1yp7A1 ASP 98 H 0.13 0.59 -0.05 -0.55 8.40 8.52 1yp7A1 ASP 98 HA -0.03 0.29 0.81 -0.75 4.63 4.95 1yp7A1 ASP 98 HB2 0.05 -0.03 0.06 -0.04 2.71 2.75 1yp7A1 ASP 98 HB3 0.00 -0.03 0.17 -0.04 2.70 2.80 1yp7A1 ASN 99 H 0.09 -0.09 -0.21 -0.55 8.53 7.77 1yp7A1 ASN 99 HA 0.05 0.23 0.92 -0.75 4.76 5.20 1yp7A1 ASN 99 HB2 0.11 0.09 -0.15 -0.04 2.88 2.88 1yp7A1 ASN 99 HB3 0.25 -0.08 0.07 -0.04 2.79 2.98 1yp7A1 ASN 99 HD21 0.12 -0.09 0.02 -0.04 7.03 7.04 1yp7A1 ASN 99 HD22 0.22 -0.02 -0.03 -0.04 7.74 7.87 1yp7A1 PHE 100 H 0.04 -0.01 0.17 -0.55 8.34 7.99 1yp7A1 PHE 100 HA 0.38 0.46 1.15 -0.75 4.62 5.86 1yp7A1 PHE 100 HB2 0.09 0.07 0.06 -0.04 3.15 3.34 1yp7A1 PHE 100 HB3 0.11 -0.07 -0.12 -0.04 3.06 2.94 1yp7A1 PHE 100 HD2 0.06 0.04 -0.18 -0.04 7.28 7.16 1yp7A1 PHE 100 HE2 0.04 0.07 -0.24 -0.04 7.38 7.22 1yp7A1 PHE 100 HZ 0.03 0.04 -0.20 -0.04 7.32 7.15 1yp7A1 LEU 101 H 0.27 0.59 0.36 -0.55 8.37 9.04 1yp7A1 LEU 101 HA -0.17 0.09 0.90 -0.75 4.35 4.42 1yp7A1 LEU 101 HB2 -1.04 0.04 -0.20 -0.04 1.64 0.41 1yp7A1 LEU 101 HB3 -0.78 -0.01 0.01 -0.04 1.64 0.81 1yp7A1 LEU 101 HG -0.27 -0.02 -0.01 -0.04 1.64 1.30 1yp7A1 LEU 101 HD13 -0.86 0.01 -0.11 -0.04 0.93 -0.08 1yp7A1 LEU 101 HD23 -0.28 -0.00 -0.40 -0.04 0.89 0.17 1yp7A1 MET 102 H 0.10 0.77 0.40 -0.55 8.47 9.19 1yp7A1 MET 102 HA 0.11 0.38 1.27 -0.75 4.52 5.52 1yp7A1 MET 102 HB2 0.21 -0.10 0.21 -0.04 2.15 2.43 1yp7A1 MET 102 HB3 0.28 0.04 0.06 -0.04 2.03 2.38 1yp7A1 MET 102 HG2 0.18 0.01 -0.03 -0.04 2.63 2.75 1yp7A1 MET 102 HG3 0.41 -0.05 -0.14 -0.04 2.56 2.74 1yp7A1 MET 102 HE3 -0.10 -0.03 -0.19 -0.04 2.10 1.75 1yp7A1 ALA 103 H 0.19 0.57 0.42 -0.55 8.40 9.04 1yp7A1 ALA 103 HA 0.11 0.22 1.20 -0.75 4.34 5.11 1yp7A1 ALA 103 HB3 0.07 -0.00 0.01 -0.04 1.41 1.44 1yp7A1 HIS 104 H 0.19 0.62 0.38 -0.55 8.41 9.05 1yp7A1 HIS 104 HA -0.01 0.21 1.08 -0.75 4.63 5.15 1yp7A1 HIS 104 HB2 -0.12 0.00 -0.02 -0.04 3.26 3.08 1yp7A1 HIS 104 HB3 -0.00 -0.09 0.14 -0.04 3.20 3.20 1yp7A1 HIS 104 HD2 -0.58 -0.00 -0.04 -0.04 6.97 6.30 1yp7A1 HIS 104 HE1 0.02 -0.02 -0.15 -0.04 7.75 7.55 1yp7A1 LEU 105 H -0.35 0.85 0.46 -0.55 8.37 8.78 1yp7A1 LEU 105 HA -0.00 0.28 1.25 -0.75 4.35 5.13 1yp7A1 LEU 105 HB2 -0.03 -0.06 -0.11 -0.04 1.64 1.39 1yp7A1 LEU 105 HB3 -0.10 -0.01 0.11 -0.04 1.64 1.60 1yp7A1 LEU 105 HG 0.03 0.14 -0.02 -0.04 1.64 1.75 1yp7A1 LEU 105 HD13 0.00 -0.01 -0.18 -0.04 0.93 0.70 1yp7A1 LEU 105 HD23 -0.18 -0.02 -0.38 -0.04 0.89 0.27 1yp7A1 ILE 106 H -0.10 0.72 0.47 -0.55 8.25 8.78 1yp7A1 ILE 106 HA -0.29 0.19 1.10 -0.75 4.18 4.42 1yp7A1 ILE 106 HB -0.07 -0.06 0.19 -0.04 1.89 1.91 1yp7A1 ILE 106 HG12 0.01 0.02 -0.06 -0.04 1.49 1.42 1yp7A1 ILE 106 HG13 -0.02 -0.06 -0.30 -0.04 1.21 0.78 1yp7A1 ILE 106 HG23 -0.07 0.00 -0.10 -0.04 0.93 0.72 1yp7A1 ILE 106 HD13 0.12 -0.01 -0.06 -0.04 0.88 0.89 1yp7A1 ASN 107 H -0.61 0.61 0.41 -0.55 8.53 8.40 1yp7A1 ASN 107 HA -0.23 0.31 1.04 -0.75 4.76 5.13 1yp7A1 ASN 107 HB2 -0.64 -0.00 -0.08 -0.04 2.88 2.12 1yp7A1 ASN 107 HB3 -1.61 -0.05 0.09 -0.04 2.79 1.18 1yp7A1 ASN 107 HD21 0.18 0.40 -0.07 -0.04 7.03 7.50 1yp7A1 ASN 107 HD22 0.14 -0.02 -0.21 -0.04 7.74 7.60 1yp7A1 GLU 108 H -0.02 0.58 0.37 -0.55 8.60 8.98 1yp7A1 GLU 108 HA -0.00 0.31 0.96 -0.75 4.29 4.81 1yp7A1 GLU 108 HB2 0.17 -0.05 0.18 -0.04 2.09 2.34 1yp7A1 GLU 108 HB3 0.07 -0.05 0.01 -0.04 1.99 1.97 1yp7A1 GLU 108 HG2 0.02 0.04 -0.09 -0.04 2.34 2.26 1yp7A1 GLU 108 HG3 0.02 0.00 -0.36 -0.04 2.34 1.96 1yp7A1 LYS 109 H 0.05 0.92 0.29 -0.55 8.42 9.12 1yp7A1 LYS 109 HA 0.07 -0.00 0.74 -0.75 4.32 4.37 1yp7A1 LYS 109 HB2 0.09 0.16 -0.06 -0.04 1.87 2.02 1yp7A1 LYS 109 HB3 0.09 0.02 0.00 -0.04 1.79 1.86 1yp7A1 LYS 109 HG2 0.05 -0.01 -0.20 -0.04 1.46 1.26 1yp7A1 LYS 109 HG3 0.06 -0.08 -0.04 -0.04 1.46 1.36 1yp7A1 LYS 109 HD2 0.10 0.25 -0.15 -0.04 1.69 1.84 1yp7A1 LYS 109 HD3 0.09 -0.02 -0.09 -0.04 1.68 1.62 1yp7A1 LYS 109 HE2 0.03 -0.01 -0.08 -0.04 2.99 2.90 1yp7A1 LYS 109 HE3 0.03 -0.06 -0.09 -0.04 2.99 2.82 1yp7A1 ASP 110 H 0.04 0.15 0.13 -0.55 8.40 8.18 1yp7A1 ASP 110 HA 0.02 0.03 0.36 -0.75 4.63 4.29 1yp7A1 ASP 110 HB2 0.03 0.08 -0.14 -0.04 2.71 2.64 1yp7A1 ASP 110 HB3 0.02 0.04 0.20 -0.04 2.70 2.92 1yp7A1 GLY 111 H 0.03 0.02 -0.29 -0.55 8.43 7.64 1yp7A1 GLY 111 HA2 0.02 -0.02 0.28 -0.51 4.01 3.78 1yp7A1 GLY 111 HA3 0.02 0.11 0.48 -0.51 4.01 4.11 1yp7A1 GLU 112 H 0.04 0.81 -0.24 -0.55 8.60 8.66 1yp7A1 GLU 112 HA 0.03 0.17 0.97 -0.75 4.29 4.71 1yp7A1 GLU 112 HB2 0.06 0.03 0.06 -0.04 2.09 2.20 1yp7A1 GLU 112 HB3 0.06 -0.00 0.06 -0.04 1.99 2.06 1yp7A1 GLU 112 HG2 0.03 0.11 -0.07 -0.04 2.34 2.37 1yp7A1 GLU 112 HG3 0.03 -0.04 -0.00 -0.04 2.34 2.28 1yp7A1 THR 113 H 0.05 0.22 0.25 -0.55 8.28 8.25 1yp7A1 THR 113 HA -0.02 0.35 1.11 -0.75 4.39 5.07 1yp7A1 THR 113 HB 0.00 -0.06 -0.02 -0.04 4.32 4.20 1yp7A1 THR 113 HG23 0.02 -0.02 -0.01 -0.04 1.22 1.17 1yp7A1 PHE 114 H -0.29 0.55 0.40 -0.55 8.34 8.45 1yp7A1 PHE 114 HA -0.06 0.09 0.59 -0.75 4.62 4.49 1yp7A1 PHE 114 HB2 -0.10 -0.09 0.11 -0.04 3.15 3.04 1yp7A1 PHE 114 HB3 -0.09 0.08 -0.24 -0.04 3.06 2.77 1yp7A1 PHE 114 HD2 -0.17 0.08 -0.29 -0.04 7.28 6.86 1yp7A1 PHE 114 HE2 -0.44 0.05 -0.18 -0.04 7.38 6.77 1yp7A1 PHE 114 HZ -2.43 0.04 -0.14 -0.04 7.32 4.74 1yp7A1 GLN 115 H 0.13 0.06 0.25 -0.55 8.47 8.37 1yp7A1 GLN 115 HA -0.23 0.31 1.11 -0.75 4.36 4.80 1yp7A1 GLN 115 HB2 0.02 -0.15 0.10 -0.04 2.15 2.08 1yp7A1 GLN 115 HB3 -0.14 0.09 0.01 -0.04 2.02 1.95 1yp7A1 GLN 115 HG2 0.03 0.05 0.01 -0.04 2.40 2.45 1yp7A1 GLN 115 HG3 0.04 -0.09 0.03 -0.04 2.39 2.32 1yp7A1 GLN 115 HE21 0.11 0.42 0.08 -0.04 6.97 7.53 1yp7A1 GLN 115 HE22 0.07 -0.11 0.04 -0.04 7.69 7.65 1yp7A1 LEU 116 H -0.24 0.81 0.42 -0.55 8.37 8.81 1yp7A1 LEU 116 HA 0.05 0.27 1.09 -0.75 4.35 5.00 1yp7A1 LEU 116 HB2 0.13 -0.02 -0.09 -0.04 1.64 1.62 1yp7A1 LEU 116 HB3 -0.07 -0.06 0.09 -0.04 1.64 1.56 1yp7A1 LEU 116 HG 0.05 -0.03 -0.38 -0.04 1.64 1.25 1yp7A1 LEU 116 HD13 0.10 0.04 0.02 -0.04 0.93 1.05 1yp7A1 LEU 116 HD23 0.20 -0.01 -0.10 -0.04 0.89 0.94 1yp7A1 MET 117 H 0.04 0.73 0.43 -0.55 8.47 9.11 1yp7A1 MET 117 HA 0.05 0.29 1.12 -0.75 4.52 5.23 1yp7A1 MET 117 HB2 0.00 -0.05 0.05 -0.04 2.15 2.12 1yp7A1 MET 117 HB3 0.11 0.01 0.05 -0.04 2.03 2.16 1yp7A1 MET 117 HG2 -0.04 0.04 0.10 -0.04 2.63 2.69 1yp7A1 MET 117 HG3 -0.10 -0.08 -0.32 -0.04 2.56 2.02 1yp7A1 MET 117 HE3 -0.24 -0.00 -0.21 -0.04 2.10 1.61 1yp7A1 GLY 118 H 0.17 0.53 0.40 -0.55 8.43 8.98 1yp7A1 GLY 118 HA2 -0.24 0.28 1.14 -0.51 4.01 4.68 1yp7A1 GLY 118 HA3 -0.31 0.02 0.37 -0.51 4.01 3.59 1yp7A1 LEU 119 H -0.90 0.77 0.44 -0.55 8.37 8.13 1yp7A1 LEU 119 HA -0.47 0.24 1.07 -0.75 4.35 4.44 1yp7A1 LEU 119 HB2 -1.78 0.00 0.03 -0.04 1.64 -0.15 1yp7A1 LEU 119 HB3 -0.80 -0.13 0.24 -0.04 1.64 0.91 1yp7A1 LEU 119 HG -0.19 0.03 -0.26 -0.04 1.64 1.17 1yp7A1 LEU 119 HD13 -0.06 0.02 -0.04 -0.04 0.93 0.82 1yp7A1 LEU 119 HD23 -0.17 -0.02 -0.16 -0.04 0.89 0.50 1yp7A1 PHE 120 H 0.03 0.71 0.41 -0.55 8.34 8.94 1yp7A1 PHE 120 HA 0.06 0.28 1.13 -0.75 4.62 5.34 1yp7A1 PHE 120 HB2 -0.30 -0.04 0.02 -0.04 3.15 2.79 1yp7A1 PHE 120 HB3 0.10 0.05 -0.05 -0.04 3.06 3.13 1yp7A1 PHE 120 HD2 -0.12 0.10 -0.27 -0.04 7.28 6.95 1yp7A1 PHE 120 HE2 -0.08 -0.01 -0.09 -0.04 7.38 7.16 1yp7A1 PHE 120 HZ -0.07 0.03 -0.11 -0.04 7.32 7.13 1yp7A1 GLY 121 H 0.43 0.58 0.31 -0.55 8.43 9.20 1yp7A1 GLY 121 HA2 0.51 0.26 1.14 -0.51 4.01 5.42 1yp7A1 GLY 121 HA3 0.27 0.01 0.31 -0.51 4.01 4.09 1yp7A1 ARG 122 H 0.10 0.43 0.24 -0.55 8.46 8.67 1yp7A1 ARG 122 HA -0.43 0.24 0.39 -0.75 4.34 3.79 1yp7A1 ARG 122 HB2 -0.11 -0.07 0.12 -0.04 1.90 1.80 1yp7A1 ARG 122 HB3 -0.22 -0.03 0.02 -0.04 1.80 1.53 1yp7A1 ARG 122 HG2 -0.54 -0.18 -0.39 -0.04 1.67 0.51 1yp7A1 ARG 122 HG3 -0.31 0.11 -0.23 -0.04 1.67 1.20 1yp7A1 ARG 122 HD2 -0.71 -0.07 0.04 -0.04 3.22 2.45 1yp7A1 ARG 122 HD3 -2.03 0.09 -0.06 -0.04 3.22 1.18 1yp7A1 GLU 123 H 0.07 0.00 -0.07 -0.55 8.60 8.06 1yp7A1 GLU 123 HA -0.03 0.22 0.76 -0.75 4.29 4.48 1yp7A1 GLU 123 HB2 0.00 0.07 0.09 -0.04 2.09 2.21 1yp7A1 GLU 123 HB3 -0.04 -0.00 0.11 -0.04 1.99 2.01 1yp7A1 GLU 123 HG2 -0.02 0.06 -0.03 -0.04 2.34 2.31 1yp7A1 GLU 123 HG3 -0.01 -0.07 -0.14 -0.04 2.34 2.08 1yp7A1 PRO 124 HA -0.36 0.15 0.33 -0.51 4.44 4.05 1yp7A1 PRO 124 HB2 -0.14 -0.01 0.01 -0.04 2.28 2.10 1yp7A1 PRO 124 HB3 -0.24 0.06 0.09 -0.04 2.02 1.89 1yp7A1 PRO 124 HG2 -0.19 0.01 0.04 -0.04 2.03 1.85 1yp7A1 PRO 124 HG3 -0.74 0.10 0.00 -0.04 2.03 1.35 1yp7A1 PRO 124 HD2 -0.14 0.05 0.13 -0.04 3.68 3.68 1yp7A1 PRO 124 HD3 -0.20 0.14 0.20 -0.04 3.65 3.75 1yp7A1 ASP 125 H -0.04 0.16 -0.52 -0.55 8.40 7.46 1yp7A1 ASP 125 HA 0.01 0.10 0.52 -0.75 4.63 4.50 1yp7A1 ASP 125 HB2 -0.02 0.10 -0.25 -0.04 2.71 2.50 1yp7A1 ASP 125 HB3 -0.01 -0.05 -0.12 -0.04 2.70 2.48 1yp7A1 LEU 126 H 0.01 0.23 0.14 -0.55 8.37 8.20 1yp7A1 LEU 126 HA 0.04 0.18 0.80 -0.75 4.35 4.61 1yp7A1 LEU 126 HB2 0.01 -0.01 -0.07 -0.04 1.64 1.53 1yp7A1 LEU 126 HB3 0.03 -0.09 0.01 -0.04 1.64 1.55 1yp7A1 LEU 126 HG 0.10 0.08 -0.44 -0.04 1.64 1.34 1yp7A1 LEU 126 HD13 0.11 0.02 -0.24 -0.04 0.93 0.77 1yp7A1 LEU 126 HD23 0.16 0.05 0.00 -0.04 0.89 1.07 1yp7A1 SER 127 H 0.02 0.12 0.11 -0.55 8.46 8.16 1yp7A1 SER 127 HA 0.01 0.18 0.40 -0.75 4.49 4.33 1yp7A1 SER 127 HB2 0.01 -0.03 0.14 -0.04 3.95 4.02 1yp7A1 SER 127 HB3 0.02 0.14 0.12 -0.04 3.93 4.16 1yp7A1 SER 128 H 0.00 0.20 0.18 -0.55 8.46 8.30 1yp7A1 SER 128 HA 0.00 0.14 0.35 -0.75 4.49 4.22 1yp7A1 SER 128 HB2 -0.00 -0.05 0.08 -0.04 3.95 3.94 1yp7A1 SER 128 HB3 0.00 0.06 -0.00 -0.04 3.93 3.94 1yp7A1 ASP 129 H -0.01 0.09 -0.14 -0.55 8.40 7.80 1yp7A1 ASP 129 HA -0.01 0.11 0.38 -0.75 4.63 4.35 1yp7A1 ASP 129 HB2 -0.02 0.07 -0.02 -0.04 2.71 2.70 1yp7A1 ASP 129 HB3 -0.01 0.06 0.07 -0.04 2.70 2.78 1yp7A1 ILE 130 H -0.04 0.12 -0.26 -0.55 8.25 7.51 1yp7A1 ILE 130 HA -0.17 0.09 0.39 -0.75 4.18 3.74 1yp7A1 ILE 130 HB -0.07 0.07 -0.01 -0.04 1.89 1.84 1yp7A1 ILE 130 HG12 -0.23 0.06 -0.04 -0.04 1.49 1.24 1yp7A1 ILE 130 HG13 -0.06 -0.11 0.00 -0.04 1.21 1.00 1yp7A1 ILE 130 HG23 -0.39 0.01 -0.12 -0.04 0.93 0.39 1yp7A1 ILE 130 HD13 0.06 -0.01 -0.01 -0.04 0.88 0.88 1yp7A1 LYS 131 H -0.02 0.43 -0.27 -0.55 8.42 8.01 1yp7A1 LYS 131 HA 0.02 0.03 0.35 -0.75 4.32 3.97 1yp7A1 LYS 131 HB2 0.01 0.13 0.10 -0.04 1.87 2.07 1yp7A1 LYS 131 HB3 0.03 -0.02 -0.04 -0.04 1.79 1.72 1yp7A1 LYS 131 HG2 -0.03 -0.04 -0.06 -0.04 1.46 1.29 1yp7A1 LYS 131 HG3 -0.01 0.08 -0.12 -0.04 1.46 1.36 1yp7A1 LYS 131 HD2 0.00 -0.02 -0.11 -0.04 1.69 1.53 1yp7A1 LYS 131 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 1yp7A1 LYS 131 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.87 1yp7A1 LYS 131 HE3 -0.00 0.12 -0.00 -0.04 2.99 3.07 1yp7A1 GLU 132 H 0.00 0.44 -0.24 -0.55 8.60 8.26 1yp7A1 GLU 132 HA 0.02 0.03 0.49 -0.75 4.29 4.08 1yp7A1 GLU 132 HB2 0.00 0.02 0.06 -0.04 2.09 2.13 1yp7A1 GLU 132 HB3 -0.00 0.08 0.12 -0.04 1.99 2.14 1yp7A1 GLU 132 HG2 -0.00 -0.00 -0.03 -0.04 2.34 2.26 1yp7A1 GLU 132 HG3 -0.01 0.00 -0.17 -0.04 2.34 2.13 1yp7A1 ARG 133 H -0.02 0.55 -0.06 -0.55 8.46 8.38 1yp7A1 ARG 133 HA -0.02 0.02 0.42 -0.75 4.34 4.01 1yp7A1 ARG 133 HB2 -0.10 0.11 0.15 -0.04 1.90 2.03 1yp7A1 ARG 133 HB3 -0.06 -0.03 -0.05 -0.04 1.80 1.63 1yp7A1 ARG 133 HG2 -0.04 -0.02 0.02 -0.04 1.67 1.59 1yp7A1 ARG 133 HG3 -0.06 0.13 0.02 -0.04 1.67 1.72 1yp7A1 ARG 133 HD2 -0.07 -0.02 -0.07 -0.04 3.22 3.03 1yp7A1 ARG 133 HD3 -0.20 -0.05 -0.06 -0.04 3.22 2.87 1yp7A1 PHE 134 H 0.11 0.45 -0.44 -0.55 8.34 7.91 1yp7A1 PHE 134 HA -0.03 0.02 0.42 -0.75 4.62 4.27 1yp7A1 PHE 134 HB2 -0.07 0.00 0.03 -0.04 3.15 3.08 1yp7A1 PHE 134 HB3 -0.05 0.18 0.11 -0.04 3.06 3.26 1yp7A1 PHE 134 HD2 -0.03 0.02 -0.13 -0.04 7.28 7.10 1yp7A1 PHE 134 HE2 -0.05 0.04 -0.28 -0.04 7.38 7.04 1yp7A1 PHE 134 HZ -0.08 0.07 -0.66 -0.04 7.32 6.61 1yp7A1 ALA 135 H 0.06 0.45 -0.08 -0.55 8.40 8.28 1yp7A1 ALA 135 HA -0.19 0.02 0.37 -0.75 4.34 3.78 1yp7A1 ALA 135 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1yp7A1 GLN 136 H -0.04 0.52 -0.38 -0.55 8.47 8.02 1yp7A1 GLN 136 HA -0.04 0.01 0.42 -0.75 4.36 3.99 1yp7A1 GLN 136 HB2 -0.02 0.18 0.14 -0.04 2.15 2.41 1yp7A1 GLN 136 HB3 -0.02 -0.05 -0.01 -0.04 2.02 1.90 1yp7A1 GLN 136 HG2 -0.02 0.21 0.03 -0.04 2.40 2.57 1yp7A1 GLN 136 HG3 -0.01 -0.05 -0.02 -0.04 2.39 2.26 1yp7A1 GLN 136 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.86 1yp7A1 GLN 136 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 1yp7A1 LEU 137 H -0.08 0.44 -0.16 -0.55 8.37 8.01 1yp7A1 LEU 137 HA 0.01 0.02 0.40 -0.75 4.35 4.03 1yp7A1 LEU 137 HB2 0.01 0.02 0.08 -0.04 1.64 1.71 1yp7A1 LEU 137 HB3 -0.13 0.10 0.10 -0.04 1.64 1.67 1yp7A1 LEU 137 HG 0.06 -0.00 -0.16 -0.04 1.64 1.49 1yp7A1 LEU 137 HD13 0.10 -0.01 -0.02 -0.04 0.93 0.96 1yp7A1 LEU 137 HD23 0.09 -0.01 -0.10 -0.04 0.89 0.83 1yp7A1 CYS 138 H -0.32 0.58 -0.19 -0.55 8.50 8.02 1yp7A1 CYS 138 HA -0.14 -0.01 0.31 -0.75 4.58 3.99 1yp7A1 CYS 138 HB2 -0.24 0.13 0.08 -0.04 2.97 2.90 1yp7A1 CYS 138 HB3 -0.16 -0.01 -0.10 -0.04 2.97 2.66 1yp7A1 GLU 139 H -0.08 0.51 -0.24 -0.55 8.60 8.25 1yp7A1 GLU 139 HA -0.03 0.04 0.35 -0.75 4.29 3.90 1yp7A1 GLU 139 HB2 -0.04 -0.02 0.11 -0.04 2.09 2.11 1yp7A1 GLU 139 HB3 -0.04 0.20 0.17 -0.04 1.99 2.29 1yp7A1 GLU 139 HG2 -0.03 0.03 -0.29 -0.04 2.34 2.01 1yp7A1 GLU 139 HG3 -0.02 -0.07 -0.02 -0.04 2.34 2.19 1yp7A1 GLU 140 H -0.02 0.47 -0.22 -0.55 8.60 8.29 1yp7A1 GLU 140 HA -0.07 -0.02 0.37 -0.75 4.29 3.82 1yp7A1 GLU 140 HB2 -0.02 0.19 0.11 -0.04 2.09 2.33 1yp7A1 GLU 140 HB3 -0.15 -0.07 0.06 -0.04 1.99 1.79 1yp7A1 GLU 140 HG2 -0.05 -0.07 0.03 -0.04 2.34 2.22 1yp7A1 GLU 140 HG3 -0.03 0.29 0.10 -0.04 2.34 2.66 1yp7A1 HIS 141 H 0.09 0.38 -0.66 -0.55 8.41 7.68 1yp7A1 HIS 141 HA -0.02 0.11 0.73 -0.75 4.63 4.70 1yp7A1 HIS 141 HB2 -0.02 0.12 0.09 -0.04 3.26 3.41 1yp7A1 HIS 141 HB3 0.05 -0.10 0.10 -0.04 3.20 3.20 1yp7A1 HIS 141 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.89 1yp7A1 HIS 141 HE1 -0.10 -0.05 -0.08 -0.04 7.75 7.47 1yp7A1 GLY 142 H 0.00 0.62 -0.24 -0.55 8.43 8.26 1yp7A1 GLY 142 HA2 -0.00 0.01 0.28 -0.51 4.01 3.78 1yp7A1 GLY 142 HA3 0.02 0.05 0.51 -0.51 4.01 4.08 1yp7A1 ILE 143 H 0.02 0.59 -0.18 -0.55 8.25 8.12 1yp7A1 ILE 143 HA -0.00 0.10 0.76 -0.75 4.18 4.28 1yp7A1 ILE 143 HB -0.04 -0.05 -0.09 -0.04 1.89 1.67 1yp7A1 ILE 143 HG12 0.02 -0.02 -0.27 -0.04 1.49 1.18 1yp7A1 ILE 143 HG13 0.05 0.12 -0.33 -0.04 1.21 1.01 1yp7A1 ILE 143 HG23 -0.02 0.01 -0.29 -0.04 0.93 0.59 1yp7A1 ILE 143 HD13 -0.01 -0.03 -0.26 -0.04 0.88 0.54 1yp7A1 LEU 144 H -0.01 0.15 0.08 -0.55 8.37 8.04 1yp7A1 LEU 144 HA -0.02 0.20 0.65 -0.75 4.35 4.42 1yp7A1 LEU 144 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.65 1yp7A1 LEU 144 HB3 -0.01 -0.09 0.10 -0.04 1.64 1.60 1yp7A1 LEU 144 HG -0.01 0.09 -0.12 -0.04 1.64 1.56 1yp7A1 LEU 144 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1yp7A1 LEU 144 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.81 1yp7A1 ARG 145 H -0.02 0.17 0.13 -0.55 8.46 8.19 1yp7A1 ARG 145 HA -0.01 0.11 0.32 -0.75 4.34 4.00 1yp7A1 ARG 145 HB2 -0.01 -0.02 0.13 -0.04 1.90 1.96 1yp7A1 ARG 145 HB3 -0.00 0.06 0.05 -0.04 1.80 1.86 1yp7A1 ARG 145 HG2 -0.01 0.02 0.04 -0.04 1.67 1.69 1yp7A1 ARG 145 HG3 -0.02 0.00 0.07 -0.04 1.67 1.69 1yp7A1 ARG 145 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.20 1yp7A1 ARG 145 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 1yp7A1 GLU 146 H -0.01 0.05 -0.23 -0.55 8.60 7.86 1yp7A1 GLU 146 HA -0.00 0.13 0.45 -0.75 4.29 4.12 1yp7A1 GLU 146 HB2 -0.01 0.03 0.09 -0.04 2.09 2.17 1yp7A1 GLU 146 HB3 -0.00 -0.01 0.09 -0.04 1.99 2.02 1yp7A1 GLU 146 HG2 -0.01 -0.12 -0.02 -0.04 2.34 2.15 1yp7A1 GLU 146 HG3 -0.01 0.06 -0.17 -0.04 2.34 2.18 1yp7A1 ASN 147 H -0.01 0.45 -0.42 -0.55 8.53 8.01 1yp7A1 ASN 147 HA -0.01 0.14 0.81 -0.75 4.76 4.94 1yp7A1 ASN 147 HB2 -0.01 0.05 0.10 -0.04 2.88 2.98 1yp7A1 ASN 147 HB3 -0.01 0.09 0.29 -0.04 2.79 3.11 1yp7A1 ASN 147 HD21 -0.02 -0.06 0.00 -0.04 7.03 6.92 1yp7A1 ASN 147 HD22 -0.01 0.12 0.20 -0.04 7.74 8.00 1yp7A1 ILE 148 H 0.00 0.47 -0.34 -0.55 8.25 7.84 1yp7A1 ILE 148 HA 0.04 0.17 0.96 -0.75 4.18 4.60 1yp7A1 ILE 148 HB 0.02 0.07 0.15 -0.04 1.89 2.08 1yp7A1 ILE 148 HG12 -0.02 0.01 -0.21 -0.04 1.49 1.22 1yp7A1 ILE 148 HG13 -0.02 0.08 -0.43 -0.04 1.21 0.80 1yp7A1 ILE 148 HG23 0.12 -0.03 -0.22 -0.04 0.93 0.76 1yp7A1 ILE 148 HD13 -0.07 -0.02 -0.16 -0.04 0.88 0.59 1yp7A1 ILE 149 H 0.03 0.81 0.32 -0.55 8.25 8.87 1yp7A1 ILE 149 HA 0.02 0.17 1.07 -0.75 4.18 4.68 1yp7A1 ILE 149 HB -0.01 0.01 0.11 -0.04 1.89 1.96 1yp7A1 ILE 149 HG12 0.01 0.04 -0.20 -0.04 1.49 1.30 1yp7A1 ILE 149 HG13 0.00 -0.04 -0.33 -0.04 1.21 0.80 1yp7A1 ILE 149 HG23 0.01 0.00 -0.21 -0.04 0.93 0.70 1yp7A1 ILE 149 HD13 -0.00 0.00 -0.15 -0.04 0.88 0.69 1yp7A1 ASP 150 H 0.02 0.19 0.18 -0.55 8.40 8.23 1yp7A1 ASP 150 HA -0.01 0.10 0.77 -0.75 4.63 4.74 1yp7A1 ASP 150 HB2 0.02 0.01 0.13 -0.04 2.71 2.83 1yp7A1 ASP 150 HB3 0.02 0.01 0.23 -0.04 2.70 2.91 1yp7A1 LEU 151 H -0.01 0.68 0.41 -0.55 8.37 8.90 1yp7A1 LEU 151 HA 0.09 0.13 0.84 -0.75 4.35 4.66 1yp7A1 LEU 151 HB2 -0.02 0.06 -0.18 -0.04 1.64 1.47 1yp7A1 LEU 151 HB3 0.25 -0.01 0.01 -0.04 1.64 1.86 1yp7A1 LEU 151 HG -0.02 0.03 -0.34 -0.04 1.64 1.27 1yp7A1 LEU 151 HD13 -0.26 0.01 -0.13 -0.04 0.93 0.51 1yp7A1 LEU 151 HD23 0.11 0.02 -0.10 -0.04 0.89 0.88 1yp7A1 SER 152 H 0.03 0.11 0.04 -0.55 8.46 8.09 1yp7A1 SER 152 HA 0.08 0.27 0.50 -0.75 4.49 4.58 1yp7A1 SER 152 HB2 0.02 0.14 0.26 -0.04 3.95 4.32 1yp7A1 SER 152 HB3 0.01 -0.05 0.24 -0.04 3.93 4.10 1yp7A1 ASN 153 H 0.05 0.06 -0.39 -0.55 8.53 7.71 1yp7A1 ASN 153 HA 0.02 0.15 0.61 -0.75 4.76 4.79 1yp7A1 ASN 153 HB2 0.02 0.01 0.07 -0.04 2.88 2.95 1yp7A1 ASN 153 HB3 0.02 -0.03 0.03 -0.04 2.79 2.77 1yp7A1 ASN 153 HD21 0.04 0.02 -0.06 -0.04 7.03 7.00 1yp7A1 ASN 153 HD22 0.03 -0.01 -0.11 -0.04 7.74 7.61 1yp7A1 ALA 154 H 0.11 0.44 -0.27 -0.55 8.40 8.14 1yp7A1 ALA 154 HA 0.01 0.20 0.93 -0.75 4.34 4.73 1yp7A1 ALA 154 HB3 0.12 -0.01 0.04 -0.04 1.41 1.52 1yp7A1 ASN 155 H 0.10 0.17 -0.14 -0.55 8.53 8.11 1yp7A1 ASN 155 HA -0.33 0.13 0.54 -0.75 4.76 4.35 1yp7A1 ASN 155 HB2 0.39 -0.09 0.19 -0.04 2.88 3.33 1yp7A1 ASN 155 HB3 0.43 0.10 0.08 -0.04 2.79 3.36 1yp7A1 ASN 155 HD21 0.05 0.28 0.23 -0.04 7.03 7.55 1yp7A1 ASN 155 HD22 0.18 0.25 0.06 -0.04 7.74 8.19 1yp7A1 ARG 156 H -0.03 0.07 -0.35 -0.55 8.46 7.60 1yp7A1 ARG 156 HA 0.05 0.18 0.79 -0.75 4.34 4.61 1yp7A1 ARG 156 HB2 -0.02 -0.02 -0.05 -0.04 1.90 1.77 1yp7A1 ARG 156 HB3 -0.00 0.07 0.03 -0.04 1.80 1.86 1yp7A1 ARG 156 HG2 0.03 0.03 -0.07 -0.04 1.67 1.62 1yp7A1 ARG 156 HG3 0.02 -0.06 -0.15 -0.04 1.67 1.44 1yp7A1 ARG 156 HD2 -0.01 0.00 -0.04 -0.04 3.22 3.14 1yp7A1 ARG 156 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1yp7A1 CYS 157 H -0.05 0.17 0.03 -0.55 8.50 8.11 1yp7A1 CYS 157 HA -0.13 0.26 0.60 -0.75 4.58 4.56 1yp7A1 CYS 157 HB2 -0.15 -0.00 0.06 -0.04 2.97 2.84 1yp7A1 CYS 157 HB3 -0.17 -0.01 0.06 -0.04 2.97 2.82