============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 12 1.040 9.307 27.450 34.480 -99.200 -91.000 TRP6 12 1.020 10.644 29.391 34.654 -99.200 -91.000 PHE 29 1.000 -7.167 28.274 14.116 -99.200 -91.000 TYR 34 0.840 -3.353 29.714 4.300 -99.200 -91.000 HIS 35 0.900 0.910 23.976 2.909 -99.200 -91.000 HIS 49 0.900 13.291 20.467 12.958 -99.200 -91.000 TYR 89 0.840 4.300 44.883 30.475 -99.200 -91.000 TYR 103 0.840 12.422 28.528 11.886 -99.200 -91.000 PHE 108 1.000 7.467 40.211 11.427 -99.200 -91.000 TYR 111 0.840 3.414 37.455 18.123 -99.200 -91.000 TYR 113 0.840 -6.338 34.152 12.202 -99.200 -91.000 HIS 128 0.900 -6.629 37.426 31.443 -99.200 -91.000 HIS 134 0.900 -0.825 30.861 32.402 -99.200 -91.000 PHE 136 1.000 6.310 39.102 30.102 -99.200 -91.000 HIS 154 0.900 11.004 30.183 4.732 -99.200 -91.000 TYR 156 0.840 4.755 22.316 2.181 -99.200 -91.000 HIS 157 0.900 8.223 27.463 -2.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y9iA1 LYS 6 HA 0.00 -0.08 0.21 -0.75 4.32 3.70 1y9iA1 LYS 6 HB2 0.00 -0.01 0.03 -0.04 1.87 1.86 1y9iA1 LYS 6 HB3 0.00 -0.03 -0.15 -0.04 1.79 1.57 1y9iA1 LYS 6 HG2 -0.00 0.01 0.03 -0.04 1.46 1.46 1y9iA1 LYS 6 HG3 0.00 -0.00 -0.00 -0.04 1.46 1.41 1y9iA1 LYS 6 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.68 1y9iA1 LYS 6 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 1y9iA1 LYS 6 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1y9iA1 LYS 6 HE3 0.00 -0.00 -0.13 -0.04 2.99 2.82 1y9iA1 GLN 7 H 0.00 0.22 0.13 -0.55 8.47 8.27 1y9iA1 GLN 7 HA 0.01 0.15 0.83 -0.75 4.36 4.59 1y9iA1 GLN 7 HB2 0.01 -0.02 0.04 -0.04 2.15 2.14 1y9iA1 GLN 7 HB3 0.01 -0.09 0.01 -0.04 2.02 1.91 1y9iA1 GLN 7 HG2 0.01 0.06 -0.05 -0.04 2.40 2.37 1y9iA1 GLN 7 HG3 0.00 0.04 -0.45 -0.04 2.39 1.95 1y9iA1 GLN 7 HE21 0.00 -0.03 -0.06 -0.04 6.97 6.85 1y9iA1 GLN 7 HE22 0.00 0.05 -0.10 -0.04 7.69 7.61 1y9iA1 SER 8 H 0.01 0.14 0.15 -0.55 8.46 8.21 1y9iA1 SER 8 HA 0.00 0.16 0.41 -0.75 4.49 4.31 1y9iA1 SER 8 HB2 0.00 -0.04 0.21 -0.04 3.95 4.08 1y9iA1 SER 8 HB3 0.01 0.16 0.17 -0.04 3.93 4.22 1y9iA1 ALA 9 H -0.00 0.19 0.20 -0.55 8.40 8.24 1y9iA1 ALA 9 HA -0.01 0.16 0.48 -0.75 4.34 4.22 1y9iA1 ALA 9 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1y9iA1 LEU 10 H 0.01 0.03 -0.11 -0.55 8.37 7.75 1y9iA1 LEU 10 HA 0.02 0.14 0.41 -0.75 4.35 4.16 1y9iA1 LEU 10 HB2 0.01 0.04 0.08 -0.04 1.64 1.73 1y9iA1 LEU 10 HB3 0.02 -0.08 0.09 -0.04 1.64 1.63 1y9iA1 LEU 10 HG 0.03 0.01 -0.25 -0.04 1.64 1.39 1y9iA1 LEU 10 HD13 0.04 0.01 -0.10 -0.04 0.93 0.85 1y9iA1 LEU 10 HD23 0.02 0.01 -0.02 -0.04 0.89 0.87 1y9iA1 GLU 11 H 0.02 0.01 -0.21 -0.55 8.60 7.87 1y9iA1 GLU 11 HA 0.04 0.11 0.35 -0.75 4.29 4.03 1y9iA1 GLU 11 HB2 0.02 -0.03 0.09 -0.04 2.09 2.13 1y9iA1 GLU 11 HB3 0.02 0.01 0.03 -0.04 1.99 2.00 1y9iA1 GLU 11 HG2 0.03 -0.04 -0.14 -0.04 2.34 2.14 1y9iA1 GLU 11 HG3 0.03 0.21 0.06 -0.04 2.34 2.60 1y9iA1 SER 12 H 0.01 0.53 -0.28 -0.55 8.46 8.17 1y9iA1 SER 12 HA 0.02 0.02 0.35 -0.75 4.49 4.12 1y9iA1 SER 12 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 1y9iA1 SER 12 HB3 -0.00 -0.03 -0.00 -0.04 3.93 3.85 1y9iA1 LYS 13 H 0.00 0.49 -0.20 -0.55 8.42 8.16 1y9iA1 LYS 13 HA -0.03 0.01 0.40 -0.75 4.32 3.95 1y9iA1 LYS 13 HB2 -0.06 0.01 0.12 -0.04 1.87 1.90 1y9iA1 LYS 13 HB3 0.00 0.10 0.14 -0.04 1.79 1.99 1y9iA1 LYS 13 HG2 -0.15 -0.01 -0.02 -0.04 1.46 1.24 1y9iA1 LYS 13 HG3 0.00 -0.01 -0.22 -0.04 1.46 1.19 1y9iA1 LYS 13 HD2 -0.22 -0.06 0.08 -0.04 1.69 1.45 1y9iA1 LYS 13 HD3 -0.26 0.01 0.01 -0.04 1.68 1.40 1y9iA1 LYS 13 HE2 -0.84 0.02 -0.02 -0.04 2.99 2.10 1y9iA1 LYS 13 HE3 -1.39 -0.02 -0.02 -0.04 2.99 1.52 1y9iA1 ALA 14 H 0.07 0.50 -0.20 -0.55 8.40 8.23 1y9iA1 ALA 14 HA 0.21 -0.01 0.38 -0.75 4.34 4.17 1y9iA1 ALA 14 HB3 0.08 0.03 0.12 -0.04 1.41 1.60 1y9iA1 ARG 15 H 0.07 0.61 -0.08 -0.55 8.46 8.51 1y9iA1 ARG 15 HA 0.07 0.00 0.44 -0.75 4.34 4.10 1y9iA1 ARG 15 HB2 0.04 0.13 0.17 -0.04 1.90 2.20 1y9iA1 ARG 15 HB3 0.04 -0.07 0.01 -0.04 1.80 1.73 1y9iA1 ARG 15 HG2 0.04 -0.06 0.02 -0.04 1.67 1.62 1y9iA1 ARG 15 HG3 0.04 0.12 0.07 -0.04 1.67 1.86 1y9iA1 ARG 15 HD2 0.02 0.00 -0.09 -0.04 3.22 3.11 1y9iA1 ARG 15 HD3 0.02 -0.05 -0.03 -0.04 3.22 3.12 1y9iA1 SER 16 H 0.07 0.59 -0.03 -0.55 8.46 8.53 1y9iA1 SER 16 HA 0.07 0.00 0.45 -0.75 4.49 4.26 1y9iA1 SER 16 HB2 0.03 -0.03 0.05 -0.04 3.95 3.95 1y9iA1 SER 16 HB3 0.02 0.01 0.10 -0.04 3.93 4.02 1y9iA1 TRP 17 H 0.25 0.59 -0.23 -0.55 7.97 8.03 1y9iA1 TRP 17 HA 0.01 0.04 0.46 -0.75 4.62 4.37 1y9iA1 TRP 17 HB2 0.01 0.27 0.15 -0.04 3.23 3.61 1y9iA1 TRP 17 HB3 0.02 0.01 -0.01 -0.04 3.23 3.20 1y9iA1 TRP 17 HD1 0.01 -0.04 0.08 -0.04 7.22 7.24 1y9iA1 TRP 17 HE1 0.00 0.02 -0.03 -0.04 10.20 10.16 1y9iA1 TRP 17 HE3 0.00 -0.01 -0.06 -0.04 7.59 7.48 1y9iA1 TRP 17 HZ2 -0.01 0.03 -0.05 -0.04 7.44 7.37 1y9iA1 TRP 17 HZ3 -0.02 0.04 0.04 -0.04 7.13 7.15 1y9iA1 TRP 17 HH2 -0.02 -0.00 -0.00 -0.04 7.19 7.12 1y9iA1 LEU 18 H 0.18 0.50 -0.14 -0.55 8.37 8.37 1y9iA1 LEU 18 HA 0.03 -0.00 0.41 -0.75 4.35 4.03 1y9iA1 LEU 18 HB2 0.08 0.17 0.22 -0.04 1.64 2.06 1y9iA1 LEU 18 HB3 0.04 0.01 -0.02 -0.04 1.64 1.64 1y9iA1 LEU 18 HG 0.06 0.09 0.05 -0.04 1.64 1.80 1y9iA1 LEU 18 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.85 1y9iA1 LEU 18 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.81 1y9iA1 ILE 19 H 0.09 0.44 -0.12 -0.55 8.25 8.12 1y9iA1 ILE 19 HA 0.05 0.08 0.31 -0.75 4.18 3.87 1y9iA1 ILE 19 HB 0.07 0.11 0.15 -0.04 1.89 2.18 1y9iA1 ILE 19 HG12 0.04 -0.11 0.07 -0.04 1.49 1.45 1y9iA1 ILE 19 HG13 0.05 0.17 0.15 -0.04 1.21 1.54 1y9iA1 ILE 19 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.77 1y9iA1 ILE 19 HD13 0.03 -0.04 -0.02 -0.04 0.88 0.82 1y9iA1 GLU 20 H 0.15 0.57 -0.18 -0.55 8.60 8.59 1y9iA1 GLU 20 HA 0.09 -0.01 0.42 -0.75 4.29 4.04 1y9iA1 GLU 20 HB2 0.15 -0.02 0.13 -0.04 2.09 2.30 1y9iA1 GLU 20 HB3 0.36 0.08 0.21 -0.04 1.99 2.60 1y9iA1 GLU 20 HG2 0.24 0.03 -0.19 -0.04 2.34 2.38 1y9iA1 GLU 20 HG3 0.13 -0.04 0.07 -0.04 2.34 2.46 1y9iA1 ARG 21 H 0.10 0.43 -0.40 -0.55 8.46 8.04 1y9iA1 ARG 21 HA 0.08 0.07 0.59 -0.75 4.34 4.34 1y9iA1 ARG 21 HB2 -0.00 0.07 0.14 -0.04 1.90 2.08 1y9iA1 ARG 21 HB3 0.06 -0.09 0.15 -0.04 1.80 1.88 1y9iA1 ARG 21 HG2 -0.10 0.32 0.07 -0.04 1.67 1.91 1y9iA1 ARG 21 HG3 -0.26 -0.14 0.02 -0.04 1.67 1.25 1y9iA1 ARG 21 HD2 0.05 0.07 -0.06 -0.04 3.22 3.24 1y9iA1 ARG 21 HD3 -0.13 -0.03 -0.03 -0.04 3.22 2.99 1y9iA1 GLY 22 H 0.05 0.44 -0.54 -0.55 8.43 7.83 1y9iA1 GLY 22 HA2 0.02 0.01 0.25 -0.51 4.01 3.78 1y9iA1 GLY 22 HA3 0.01 0.12 0.68 -0.51 4.01 4.31 1y9iA1 VAL 23 H 0.02 0.56 -0.01 -0.55 8.24 8.26 1y9iA1 VAL 23 HA -0.01 0.12 0.97 -0.75 4.13 4.45 1y9iA1 VAL 23 HB 0.01 -0.00 -0.02 -0.04 2.12 2.06 1y9iA1 VAL 23 HG13 0.00 -0.02 -0.18 -0.04 0.97 0.72 1y9iA1 VAL 23 HG23 -0.04 0.03 -0.23 -0.04 0.95 0.66 1y9iA1 GLU 24 H 0.01 0.14 0.12 -0.55 8.60 8.32 1y9iA1 GLU 24 HA 0.02 0.24 0.74 -0.75 4.29 4.54 1y9iA1 GLU 24 HB2 0.01 -0.11 0.07 -0.04 2.09 2.02 1y9iA1 GLU 24 HB3 0.01 -0.06 0.10 -0.04 1.99 2.00 1y9iA1 GLU 24 HG2 0.01 0.08 -0.15 -0.04 2.34 2.24 1y9iA1 GLU 24 HG3 0.01 0.03 -0.02 -0.04 2.34 2.32 1y9iA1 ILE 25 H 0.02 0.24 0.14 -0.55 8.25 8.10 1y9iA1 ILE 25 HA 0.02 0.13 0.35 -0.75 4.18 3.93 1y9iA1 ILE 25 HB 0.02 -0.03 0.11 -0.04 1.89 1.95 1y9iA1 ILE 25 HG12 0.02 -0.01 0.12 -0.04 1.49 1.58 1y9iA1 ILE 25 HG13 0.02 0.07 0.03 -0.04 1.21 1.28 1y9iA1 ILE 25 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 1y9iA1 ILE 25 HD13 0.03 0.02 -0.03 -0.04 0.88 0.86 1y9iA1 ASP 26 H 0.02 0.13 -0.15 -0.55 8.40 7.85 1y9iA1 ASP 26 HA 0.02 0.06 0.39 -0.75 4.63 4.35 1y9iA1 ASP 26 HB2 0.01 0.00 0.04 -0.04 2.71 2.72 1y9iA1 ASP 26 HB3 0.01 0.06 -0.05 -0.04 2.70 2.68 1y9iA1 ASP 27 H 0.01 0.23 -0.39 -0.55 8.40 7.71 1y9iA1 ASP 27 HA 0.00 0.06 0.46 -0.75 4.63 4.40 1y9iA1 ASP 27 HB2 0.00 0.17 0.13 -0.04 2.71 2.97 1y9iA1 ASP 27 HB3 -0.01 -0.03 0.08 -0.04 2.70 2.70 1y9iA1 ILE 28 H 0.02 0.37 -0.17 -0.55 8.25 7.92 1y9iA1 ILE 28 HA 0.03 0.09 0.46 -0.75 4.18 4.00 1y9iA1 ILE 28 HB 0.03 0.10 0.08 -0.04 1.89 2.07 1y9iA1 ILE 28 HG12 0.02 -0.02 -0.06 -0.04 1.49 1.40 1y9iA1 ILE 28 HG13 0.02 0.11 -0.04 -0.04 1.21 1.26 1y9iA1 ILE 28 HG23 0.05 0.01 -0.09 -0.04 0.93 0.85 1y9iA1 ILE 28 HD13 0.03 0.00 -0.09 -0.04 0.88 0.79 1y9iA1 ALA 29 H 0.03 0.50 -0.07 -0.55 8.40 8.32 1y9iA1 ALA 29 HA 0.05 0.07 0.28 -0.75 4.34 3.99 1y9iA1 ALA 29 HB3 0.03 0.02 0.01 -0.04 1.41 1.43 1y9iA1 GLU 30 H 0.03 0.50 -0.33 -0.55 8.60 8.25 1y9iA1 GLU 30 HA 0.06 0.00 0.41 -0.75 4.29 4.01 1y9iA1 GLU 30 HB2 0.02 0.18 0.13 -0.04 2.09 2.38 1y9iA1 GLU 30 HB3 0.03 -0.03 0.01 -0.04 1.99 1.95 1y9iA1 GLU 30 HG2 0.03 0.09 0.08 -0.04 2.34 2.50 1y9iA1 GLU 30 HG3 0.01 -0.04 0.03 -0.04 2.34 2.31 1y9iA1 LEU 31 H 0.05 0.34 -0.42 -0.55 8.37 7.79 1y9iA1 LEU 31 HA 0.09 0.04 0.44 -0.75 4.35 4.17 1y9iA1 LEU 31 HB2 0.06 0.23 0.16 -0.04 1.64 2.05 1y9iA1 LEU 31 HB3 0.08 -0.01 -0.01 -0.04 1.64 1.66 1y9iA1 LEU 31 HG 0.00 0.17 0.11 -0.04 1.64 1.89 1y9iA1 LEU 31 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.81 1y9iA1 LEU 31 HD23 -0.08 -0.02 -0.08 -0.04 0.89 0.67 1y9iA1 VAL 32 H 0.09 0.38 -0.12 -0.55 8.24 8.04 1y9iA1 VAL 32 HA 0.12 0.08 0.41 -0.75 4.13 3.98 1y9iA1 VAL 32 HB 0.07 0.09 0.13 -0.04 2.12 2.37 1y9iA1 VAL 32 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.85 1y9iA1 VAL 32 HG23 0.07 0.09 0.04 -0.04 0.95 1.11 1y9iA1 LEU 33 H 0.10 0.48 -0.25 -0.55 8.37 8.15 1y9iA1 LEU 33 HA 0.08 0.02 0.31 -0.75 4.35 4.00 1y9iA1 LEU 33 HB2 0.07 -0.02 0.02 -0.04 1.64 1.67 1y9iA1 LEU 33 HB3 0.10 0.17 0.12 -0.04 1.64 1.99 1y9iA1 LEU 33 HG 0.07 0.01 -0.18 -0.04 1.64 1.50 1y9iA1 LEU 33 HD13 0.06 0.02 -0.22 -0.04 0.93 0.75 1y9iA1 LEU 33 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 1y9iA1 PHE 34 H 0.24 0.45 -0.24 -0.55 8.34 8.24 1y9iA1 PHE 34 HA 0.04 -0.01 0.36 -0.75 4.62 4.25 1y9iA1 PHE 34 HB2 0.03 -0.00 0.13 -0.04 3.15 3.26 1y9iA1 PHE 34 HB3 0.05 0.17 0.17 -0.04 3.06 3.41 1y9iA1 PHE 34 HD2 0.05 0.01 -0.07 -0.04 7.28 7.23 1y9iA1 PHE 34 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.27 1y9iA1 PHE 34 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 1y9iA1 LEU 35 H 0.21 0.41 -0.33 -0.55 8.37 8.11 1y9iA1 LEU 35 HA 0.06 0.07 0.55 -0.75 4.35 4.28 1y9iA1 LEU 35 HB2 0.16 0.09 0.13 -0.04 1.64 1.97 1y9iA1 LEU 35 HB3 0.17 -0.06 0.00 -0.04 1.64 1.71 1y9iA1 LEU 35 HG 0.30 0.18 0.01 -0.04 1.64 2.08 1y9iA1 LEU 35 HD13 0.18 -0.02 -0.17 -0.04 0.93 0.87 1y9iA1 LEU 35 HD23 0.35 -0.02 -0.00 -0.04 0.89 1.18 1y9iA1 GLN 36 H 0.09 0.44 -0.09 -0.55 8.47 8.37 1y9iA1 GLN 36 HA 0.25 0.21 1.02 -0.75 4.36 5.09 1y9iA1 GLN 36 HB2 0.13 0.08 0.03 -0.04 2.15 2.35 1y9iA1 GLN 36 HB3 0.27 -0.03 0.01 -0.04 2.02 2.23 1y9iA1 GLN 36 HG2 0.13 -0.06 -0.22 -0.04 2.40 2.21 1y9iA1 GLN 36 HG3 0.11 -0.02 0.00 -0.04 2.39 2.44 1y9iA1 GLN 36 HE21 0.03 -0.05 0.01 -0.04 6.97 6.93 1y9iA1 GLN 36 HE22 0.06 0.21 0.09 -0.04 7.69 8.00 1y9iA1 GLN 37 H 0.01 0.65 0.03 -0.55 8.47 8.61 1y9iA1 GLN 37 HA 0.04 0.08 0.32 -0.75 4.36 4.05 1y9iA1 GLN 37 HB2 -0.01 -0.07 0.01 -0.04 2.15 2.03 1y9iA1 GLN 37 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 1y9iA1 GLN 37 HG2 -0.10 0.20 0.08 -0.04 2.40 2.53 1y9iA1 GLN 37 HG3 -0.14 -0.05 -0.12 -0.04 2.39 2.05 1y9iA1 GLN 37 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 1y9iA1 GLN 37 HE22 -0.09 -0.00 -0.07 -0.04 7.69 7.49 1y9iA1 LYS 38 H -0.26 0.19 -0.33 -0.55 8.42 7.46 1y9iA1 LYS 38 HA -0.22 0.06 0.38 -0.75 4.32 3.78 1y9iA1 LYS 38 HB2 -0.36 -0.00 0.03 -0.04 1.87 1.50 1y9iA1 LYS 38 HB3 -0.85 0.05 -0.04 -0.04 1.79 0.91 1y9iA1 LYS 38 HG2 -0.42 -0.01 -0.03 -0.04 1.46 0.96 1y9iA1 LYS 38 HG3 -0.49 0.03 -0.11 -0.04 1.46 0.84 1y9iA1 LYS 38 HD2 -0.19 0.01 0.09 -0.04 1.69 1.56 1y9iA1 LYS 38 HD3 -0.19 -0.02 0.01 -0.04 1.68 1.44 1y9iA1 LYS 38 HE2 -0.14 0.01 0.02 -0.04 2.99 2.84 1y9iA1 LYS 38 HE3 -0.11 -0.02 0.01 -0.04 2.99 2.84 1y9iA1 TYR 39 H -0.26 0.27 -0.39 -0.55 8.29 7.36 1y9iA1 TYR 39 HA -0.22 0.12 0.71 -0.75 4.56 4.43 1y9iA1 TYR 39 HB2 -0.37 0.09 0.05 -0.04 3.06 2.79 1y9iA1 TYR 39 HB3 -0.43 -0.03 0.11 -0.04 2.98 2.58 1y9iA1 TYR 39 HD2 -0.13 0.05 0.04 -0.04 7.15 7.07 1y9iA1 TYR 39 HE2 -0.11 0.05 0.01 -0.04 6.85 6.77 1y9iA1 HIS 40 H -0.02 0.25 -0.37 -0.55 8.41 7.72 1y9iA1 HIS 40 HA 0.01 0.16 0.75 -0.75 4.63 4.80 1y9iA1 HIS 40 HB2 0.02 -0.05 0.08 -0.04 3.26 3.27 1y9iA1 HIS 40 HB3 0.07 -0.04 0.05 -0.04 3.20 3.23 1y9iA1 HIS 40 HD2 -0.04 -0.02 -0.09 -0.04 6.97 6.77 1y9iA1 HIS 40 HE1 -0.74 -0.01 -0.02 -0.04 7.75 6.93 1y9iA1 PRO 41 HA 0.01 0.06 0.51 -0.51 4.44 4.51 1y9iA1 PRO 41 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 1y9iA1 PRO 41 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 1y9iA1 PRO 41 HG2 0.04 -0.00 0.05 -0.04 2.03 2.07 1y9iA1 PRO 41 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 1y9iA1 PRO 41 HD2 0.03 0.14 0.04 -0.04 3.68 3.85 1y9iA1 PRO 41 HD3 -0.03 0.20 -0.12 -0.04 3.65 3.66 1y9iA1 GLY 42 H 0.02 0.13 0.19 -0.55 8.43 8.23 1y9iA1 GLY 42 HA2 0.03 -0.04 0.34 -0.51 4.01 3.83 1y9iA1 GLY 42 HA3 0.04 0.13 0.58 -0.51 4.01 4.25 1y9iA1 LEU 43 H 0.07 0.45 -0.23 -0.55 8.37 8.11 1y9iA1 LEU 43 HA 0.07 -0.04 0.36 -0.75 4.35 3.98 1y9iA1 LEU 43 HB2 0.13 0.25 0.10 -0.04 1.64 2.08 1y9iA1 LEU 43 HB3 0.07 -0.08 0.09 -0.04 1.64 1.68 1y9iA1 LEU 43 HG 0.06 -0.03 -0.25 -0.04 1.64 1.39 1y9iA1 LEU 43 HD13 0.06 -0.03 -0.03 -0.04 0.93 0.90 1y9iA1 LEU 43 HD23 0.10 0.01 -0.20 -0.04 0.89 0.76 1y9iA1 GLU 44 H 0.04 0.08 0.22 -0.55 8.60 8.39 1y9iA1 GLU 44 HA 0.03 0.26 0.92 -0.75 4.29 4.75 1y9iA1 GLU 44 HB2 0.03 -0.06 0.10 -0.04 2.09 2.12 1y9iA1 GLU 44 HB3 0.02 -0.15 0.15 -0.04 1.99 1.97 1y9iA1 GLU 44 HG2 0.02 0.03 -0.04 -0.04 2.34 2.32 1y9iA1 GLU 44 HG3 0.03 0.35 -0.07 -0.04 2.34 2.61 1y9iA1 LEU 45 H 0.03 0.21 0.14 -0.55 8.37 8.20 1y9iA1 LEU 45 HA 0.04 0.13 0.34 -0.75 4.35 4.11 1y9iA1 LEU 45 HB2 0.03 0.08 0.12 -0.04 1.64 1.83 1y9iA1 LEU 45 HB3 0.02 0.01 0.08 -0.04 1.64 1.71 1y9iA1 LEU 45 HG 0.03 -0.07 -0.11 -0.04 1.64 1.45 1y9iA1 LEU 45 HD13 0.04 0.02 -0.15 -0.04 0.93 0.80 1y9iA1 LEU 45 HD23 0.02 0.01 -0.02 -0.04 0.89 0.87 1y9iA1 ASP 46 H 0.02 0.14 -0.12 -0.55 8.40 7.89 1y9iA1 ASP 46 HA 0.02 0.05 0.34 -0.75 4.63 4.29 1y9iA1 ASP 46 HB2 0.02 0.02 0.10 -0.04 2.71 2.81 1y9iA1 ASP 46 HB3 0.02 0.02 0.06 -0.04 2.70 2.75 1y9iA1 ILE 47 H 0.02 0.18 -0.13 -0.55 8.25 7.78 1y9iA1 ILE 47 HA 0.03 0.07 0.43 -0.75 4.18 3.96 1y9iA1 ILE 47 HB 0.01 0.00 0.08 -0.04 1.89 1.94 1y9iA1 ILE 47 HG12 0.00 0.08 -0.02 -0.04 1.49 1.51 1y9iA1 ILE 47 HG13 0.03 -0.01 -0.10 -0.04 1.21 1.09 1y9iA1 ILE 47 HG23 0.04 0.04 -0.05 -0.04 0.93 0.92 1y9iA1 ILE 47 HD13 0.01 -0.00 0.04 -0.04 0.88 0.89 1y9iA1 CYS 48 H 0.04 0.23 -0.37 -0.55 8.50 7.85 1y9iA1 CYS 48 HA 0.05 0.09 0.41 -0.75 4.58 4.38 1y9iA1 CYS 48 HB2 0.05 0.11 0.15 -0.04 2.97 3.24 1y9iA1 CYS 48 HB3 0.06 -0.01 0.05 -0.04 2.97 3.02 1y9iA1 ARG 49 H 0.03 0.59 -0.05 -0.55 8.46 8.47 1y9iA1 ARG 49 HA 0.03 -0.04 0.39 -0.75 4.34 3.97 1y9iA1 ARG 49 HB2 0.02 -0.03 0.06 -0.04 1.90 1.91 1y9iA1 ARG 49 HB3 0.02 0.24 0.19 -0.04 1.80 2.21 1y9iA1 ARG 49 HG2 0.01 0.02 -0.21 -0.04 1.67 1.45 1y9iA1 ARG 49 HG3 0.02 -0.10 -0.05 -0.04 1.67 1.50 1y9iA1 ARG 49 HD2 0.01 0.05 -0.03 -0.04 3.22 3.21 1y9iA1 ARG 49 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 1y9iA1 GLN 50 H 0.03 0.50 -0.13 -0.55 8.47 8.33 1y9iA1 GLN 50 HA -0.01 0.00 0.39 -0.75 4.36 3.99 1y9iA1 GLN 50 HB2 0.06 0.14 0.13 -0.04 2.15 2.44 1y9iA1 GLN 50 HB3 0.09 -0.00 -0.00 -0.04 2.02 2.07 1y9iA1 GLN 50 HG2 0.01 -0.04 0.02 -0.04 2.40 2.35 1y9iA1 GLN 50 HG3 0.02 0.15 0.05 -0.04 2.39 2.56 1y9iA1 GLN 50 HE21 0.01 0.01 -0.06 -0.04 6.97 6.89 1y9iA1 GLN 50 HE22 0.02 -0.06 -0.22 -0.04 7.69 7.39 1y9iA1 ASN 51 H 0.06 0.44 -0.27 -0.55 8.53 8.22 1y9iA1 ASN 51 HA 0.17 0.05 0.51 -0.75 4.76 4.74 1y9iA1 ASN 51 HB2 0.04 0.10 0.16 -0.04 2.88 3.14 1y9iA1 ASN 51 HB3 -0.01 -0.00 0.07 -0.04 2.79 2.81 1y9iA1 ASN 51 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.95 1y9iA1 ASN 51 HD22 0.04 0.33 0.06 -0.04 7.74 8.13 1y9iA1 VAL 52 H 0.05 0.44 -0.21 -0.55 8.24 7.97 1y9iA1 VAL 52 HA 0.06 0.05 0.43 -0.75 4.13 3.91 1y9iA1 VAL 52 HB 0.04 0.14 0.17 -0.04 2.12 2.43 1y9iA1 VAL 52 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.83 1y9iA1 VAL 52 HG23 0.05 0.05 -0.10 -0.04 0.95 0.91 1y9iA1 GLU 53 H 0.02 0.54 -0.12 -0.55 8.60 8.48 1y9iA1 GLU 53 HA 0.00 -0.03 0.35 -0.75 4.29 3.86 1y9iA1 GLU 53 HB2 -0.11 0.19 0.16 -0.04 2.09 2.28 1y9iA1 GLU 53 HB3 -0.10 -0.02 -0.02 -0.04 1.99 1.81 1y9iA1 GLU 53 HG2 -0.01 0.14 0.05 -0.04 2.34 2.48 1y9iA1 GLU 53 HG3 -0.04 -0.03 -0.02 -0.04 2.34 2.21 1y9iA1 HIS 54 H 0.06 0.45 -0.26 -0.55 8.41 8.12 1y9iA1 HIS 54 HA 0.05 0.01 0.39 -0.75 4.63 4.33 1y9iA1 HIS 54 HB2 0.02 0.12 0.17 -0.04 3.26 3.54 1y9iA1 HIS 54 HB3 0.10 -0.03 -0.03 -0.04 3.20 3.21 1y9iA1 HIS 54 HD2 0.05 -0.03 0.02 -0.04 6.97 6.96 1y9iA1 HIS 54 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.63 1y9iA1 VAL 55 H 0.15 0.46 -0.23 -0.55 8.24 8.07 1y9iA1 VAL 55 HA 0.28 0.03 0.46 -0.75 4.13 4.15 1y9iA1 VAL 55 HB 0.11 0.13 0.19 -0.04 2.12 2.51 1y9iA1 VAL 55 HG13 0.13 -0.02 -0.07 -0.04 0.97 0.97 1y9iA1 VAL 55 HG23 0.19 0.07 -0.03 -0.04 0.95 1.13 1y9iA1 LEU 56 H 0.08 0.54 -0.10 -0.55 8.37 8.34 1y9iA1 LEU 56 HA 0.06 -0.01 0.36 -0.75 4.35 4.00 1y9iA1 LEU 56 HB2 0.04 0.13 0.08 -0.04 1.64 1.85 1y9iA1 LEU 56 HB3 0.04 -0.07 0.06 -0.04 1.64 1.63 1y9iA1 LEU 56 HG 0.05 0.15 0.02 -0.04 1.64 1.82 1y9iA1 LEU 56 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.84 1y9iA1 LEU 56 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.81 1y9iA1 ARG 57 H 0.07 0.35 -0.68 -0.55 8.46 7.66 1y9iA1 ARG 57 HA 0.03 0.02 0.58 -0.75 4.34 4.22 1y9iA1 ARG 57 HB2 0.08 0.20 0.08 -0.04 1.90 2.22 1y9iA1 ARG 57 HB3 0.04 -0.10 0.13 -0.04 1.80 1.83 1y9iA1 ARG 57 HG2 0.01 -0.08 -0.03 -0.04 1.67 1.52 1y9iA1 ARG 57 HG3 0.00 0.37 0.02 -0.04 1.67 2.02 1y9iA1 ARG 57 HD2 0.02 0.00 -0.00 -0.04 3.22 3.20 1y9iA1 ARG 57 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 1y9iA1 LYS 58 H 0.06 0.54 -0.27 -0.55 8.42 8.20 1y9iA1 LYS 58 HA 0.02 0.07 0.65 -0.75 4.32 4.30 1y9iA1 LYS 58 HB2 0.03 0.15 0.25 -0.04 1.87 2.26 1y9iA1 LYS 58 HB3 -0.02 -0.19 0.09 -0.04 1.79 1.63 1y9iA1 LYS 58 HG2 0.07 0.20 0.14 -0.04 1.46 1.83 1y9iA1 LYS 58 HG3 -0.05 0.01 0.10 -0.04 1.46 1.48 1y9iA1 LYS 58 HD2 -0.09 -0.08 0.08 -0.04 1.69 1.56 1y9iA1 LYS 58 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.65 1y9iA1 LYS 58 HE2 0.04 0.05 -0.01 -0.04 2.99 3.04 1y9iA1 LYS 58 HE3 -0.32 0.05 0.01 -0.04 2.99 2.69 1y9iA1 ARG 59 H 0.00 0.23 0.23 -0.55 8.46 8.38 1y9iA1 ARG 59 HA 0.02 0.05 0.37 -0.75 4.34 4.02 1y9iA1 ARG 59 HB2 0.01 0.08 0.18 -0.04 1.90 2.13 1y9iA1 ARG 59 HB3 -0.00 0.01 0.12 -0.04 1.80 1.89 1y9iA1 ARG 59 HG2 0.01 -0.02 -0.06 -0.04 1.67 1.55 1y9iA1 ARG 59 HG3 0.01 -0.05 0.06 -0.04 1.67 1.66 1y9iA1 ARG 59 HD2 0.00 0.03 0.04 -0.04 3.22 3.26 1y9iA1 ARG 59 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 1y9iA1 GLU 60 H -0.01 0.13 -0.13 -0.55 8.60 8.05 1y9iA1 GLU 60 HA 0.00 0.05 0.35 -0.75 4.29 3.94 1y9iA1 GLU 60 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.12 1y9iA1 GLU 60 HB3 -0.03 0.04 0.03 -0.04 1.99 1.99 1y9iA1 GLU 60 HG2 -0.02 0.13 -0.03 -0.04 2.34 2.38 1y9iA1 GLU 60 HG3 -0.01 -0.02 -0.12 -0.04 2.34 2.15 1y9iA1 VAL 61 H 0.01 0.17 -0.35 -0.55 8.24 7.52 1y9iA1 VAL 61 HA 0.02 0.04 0.44 -0.75 4.13 3.88 1y9iA1 VAL 61 HB 0.04 0.25 0.14 -0.04 2.12 2.50 1y9iA1 VAL 61 HG13 0.05 -0.03 -0.18 -0.04 0.97 0.77 1y9iA1 VAL 61 HG23 0.03 -0.02 0.05 -0.04 0.95 0.98 1y9iA1 GLN 62 H 0.03 0.52 -0.09 -0.55 8.47 8.38 1y9iA1 GLN 62 HA 0.05 0.01 0.37 -0.75 4.36 4.04 1y9iA1 GLN 62 HB2 0.03 0.05 0.10 -0.04 2.15 2.29 1y9iA1 GLN 62 HB3 0.05 -0.07 -0.12 -0.04 2.02 1.84 1y9iA1 GLN 62 HG2 0.05 -0.03 0.00 -0.04 2.40 2.38 1y9iA1 GLN 62 HG3 0.04 0.18 -0.03 -0.04 2.39 2.53 1y9iA1 GLN 62 HE21 0.03 -0.05 -0.10 -0.04 6.97 6.80 1y9iA1 GLN 62 HE22 0.03 0.62 0.05 -0.04 7.69 8.35 1y9iA1 ASN 63 H 0.03 0.59 -0.19 -0.55 8.53 8.41 1y9iA1 ASN 63 HA 0.04 -0.01 0.38 -0.75 4.76 4.42 1y9iA1 ASN 63 HB2 0.02 0.15 0.10 -0.04 2.88 3.10 1y9iA1 ASN 63 HB3 0.02 -0.03 -0.02 -0.04 2.79 2.72 1y9iA1 ASN 63 HD21 0.01 -0.06 -0.06 -0.04 7.03 6.88 1y9iA1 ASN 63 HD22 0.01 0.00 -0.06 -0.04 7.74 7.65 1y9iA1 ALA 64 H 0.03 0.41 -0.27 -0.55 8.40 8.02 1y9iA1 ALA 64 HA 0.02 -0.00 0.44 -0.75 4.34 4.05 1y9iA1 ALA 64 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1y9iA1 VAL 65 H 0.04 0.62 -0.10 -0.55 8.24 8.25 1y9iA1 VAL 65 HA 0.01 -0.03 0.37 -0.75 4.13 3.73 1y9iA1 VAL 65 HB 0.07 0.10 0.16 -0.04 2.12 2.41 1y9iA1 VAL 65 HG13 0.06 -0.00 -0.11 -0.04 0.97 0.88 1y9iA1 VAL 65 HG23 0.04 0.04 -0.02 -0.04 0.95 0.97 1y9iA1 LEU 66 H 0.08 0.58 -0.13 -0.55 8.37 8.35 1y9iA1 LEU 66 HA 0.29 0.03 0.38 -0.75 4.35 4.30 1y9iA1 LEU 66 HB2 0.12 0.13 0.15 -0.04 1.64 1.99 1y9iA1 LEU 66 HB3 0.19 -0.02 -0.07 -0.04 1.64 1.70 1y9iA1 LEU 66 HG 0.36 -0.01 -0.03 -0.04 1.64 1.92 1y9iA1 LEU 66 HD13 0.19 0.03 -0.06 -0.04 0.93 1.04 1y9iA1 LEU 66 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.89 1y9iA1 THR 67 H 0.02 0.54 -0.12 -0.55 8.28 8.18 1y9iA1 THR 67 HA -0.02 0.03 0.39 -0.75 4.39 4.04 1y9iA1 THR 67 HB -0.03 0.03 0.14 -0.04 4.32 4.41 1y9iA1 THR 67 HG23 -0.08 -0.02 -0.06 -0.04 1.22 1.02 1y9iA1 GLY 68 H -0.08 0.67 -0.12 -0.55 8.43 8.35 1y9iA1 GLY 68 HA2 -0.62 -0.02 0.37 -0.51 4.01 3.23 1y9iA1 GLY 68 HA3 -0.05 0.07 0.26 -0.51 4.01 3.78 1y9iA1 ILE 69 H -0.25 0.64 -0.05 -0.55 8.25 8.03 1y9iA1 ILE 69 HA -0.33 -0.07 0.42 -0.75 4.18 3.45 1y9iA1 ILE 69 HB -1.12 0.11 0.10 -0.04 1.89 0.93 1y9iA1 ILE 69 HG12 -0.29 -0.10 0.03 -0.04 1.49 1.09 1y9iA1 ILE 69 HG13 -0.24 0.12 0.11 -0.04 1.21 1.16 1y9iA1 ILE 69 HG23 -1.57 -0.00 -0.09 -0.04 0.93 -0.77 1y9iA1 ILE 69 HD13 -0.27 0.01 -0.13 -0.04 0.88 0.45 1y9iA1 GLN 70 H -0.34 0.52 -0.29 -0.55 8.47 7.81 1y9iA1 GLN 70 HA 0.09 -0.01 0.36 -0.75 4.36 4.04 1y9iA1 GLN 70 HB2 0.30 0.06 0.13 -0.04 2.15 2.59 1y9iA1 GLN 70 HB3 -0.02 0.16 0.16 -0.04 2.02 2.27 1y9iA1 GLN 70 HG2 0.09 -0.05 -0.04 -0.04 2.40 2.37 1y9iA1 GLN 70 HG3 0.04 0.00 -0.25 -0.04 2.39 2.15 1y9iA1 GLN 70 HE21 0.13 -0.02 -0.01 -0.04 6.97 7.03 1y9iA1 GLN 70 HE22 0.14 -0.02 -0.02 -0.04 7.69 7.76 1y9iA1 LEU 71 H -0.29 0.38 -0.23 -0.55 8.37 7.68 1y9iA1 LEU 71 HA -0.11 0.04 0.46 -0.75 4.35 3.99 1y9iA1 LEU 71 HB2 -0.86 0.09 0.17 -0.04 1.64 1.00 1y9iA1 LEU 71 HB3 -0.25 -0.08 0.01 -0.04 1.64 1.27 1y9iA1 LEU 71 HG -0.29 0.14 0.06 -0.04 1.64 1.51 1y9iA1 LEU 71 HD13 -0.57 -0.04 -0.04 -0.04 0.93 0.24 1y9iA1 LEU 71 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 1y9iA1 ASP 72 H -0.15 0.37 -0.08 -0.55 8.40 8.00 1y9iA1 ASP 72 HA 0.02 -0.07 0.39 -0.75 4.63 4.22 1y9iA1 ASP 72 HB2 -0.15 0.14 0.22 -0.04 2.71 2.89 1y9iA1 ASP 72 HB3 -0.12 0.26 0.03 -0.04 2.70 2.83 1y9iA1 VAL 73 H -0.13 0.58 -0.12 -0.55 8.24 8.02 1y9iA1 VAL 73 HA -0.03 0.00 0.33 -0.75 4.13 3.68 1y9iA1 VAL 73 HB 0.09 0.16 0.15 -0.04 2.12 2.48 1y9iA1 VAL 73 HG13 0.16 -0.02 0.08 -0.04 0.97 1.14 1y9iA1 VAL 73 HG23 -0.02 0.03 0.04 -0.04 0.95 0.96 1y9iA1 ALA 75 HA -0.02 -0.20 0.39 -0.75 4.34 3.75 1y9iA1 ALA 75 HB3 -0.02 0.03 0.09 -0.04 1.41 1.46 1y9iA1 GLU 76 H -0.04 0.55 -0.80 -0.55 8.60 7.77 1y9iA1 GLU 76 HA -0.04 0.08 0.49 -0.75 4.29 4.07 1y9iA1 GLU 76 HB2 -0.03 0.09 0.18 -0.04 2.09 2.30 1y9iA1 GLU 76 HB3 -0.04 -0.02 0.12 -0.04 1.99 2.02 1y9iA1 GLU 76 HG2 -0.11 -0.05 0.14 -0.04 2.34 2.27 1y9iA1 GLU 76 HG3 -0.10 0.34 0.08 -0.04 2.34 2.62 1y9iA1 LYS 77 H -0.01 0.43 0.31 -0.55 8.42 8.60 1y9iA1 LYS 77 HA -0.00 0.13 0.63 -0.75 4.32 4.33 1y9iA1 LYS 77 HB2 0.01 -0.04 0.00 -0.04 1.87 1.81 1y9iA1 LYS 77 HB3 0.01 -0.04 0.08 -0.04 1.79 1.80 1y9iA1 LYS 77 HG2 0.02 -0.03 0.04 -0.04 1.46 1.44 1y9iA1 LYS 77 HG3 0.02 0.15 0.09 -0.04 1.46 1.68 1y9iA1 LYS 77 HD2 0.04 -0.00 0.01 -0.04 1.69 1.70 1y9iA1 LYS 77 HD3 0.02 -0.05 0.01 -0.04 1.68 1.63 1y9iA1 LYS 77 HE2 0.04 -0.02 0.02 -0.04 2.99 2.98 1y9iA1 LYS 77 HE3 0.06 0.03 0.04 -0.04 2.99 3.08 1y9iA1 GLY 78 H -0.01 0.32 -0.49 -0.55 8.43 7.71 1y9iA1 GLY 78 HA2 -0.01 0.03 0.29 -0.51 4.01 3.81 1y9iA1 GLY 78 HA3 -0.01 0.08 0.40 -0.51 4.01 3.97 1y9iA1 GLU 79 H -0.00 0.07 -0.20 -0.55 8.60 7.92 1y9iA1 GLU 79 HA 0.00 0.20 0.61 -0.75 4.29 4.34 1y9iA1 GLU 79 HB2 0.01 0.02 -0.10 -0.04 2.09 1.97 1y9iA1 GLU 79 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 1y9iA1 GLU 79 HG2 0.01 0.03 -0.33 -0.04 2.34 2.01 1y9iA1 GLU 79 HG3 0.01 -0.01 -0.10 -0.04 2.34 2.21 1y9iA1 LEU 80 H -0.01 0.03 -0.10 -0.55 8.37 7.75 1y9iA1 LEU 80 HA -0.00 0.09 0.54 -0.75 4.35 4.23 1y9iA1 LEU 80 HB2 -0.01 -0.06 0.01 -0.04 1.64 1.53 1y9iA1 LEU 80 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.54 1y9iA1 LEU 80 HG -0.01 0.04 0.06 -0.04 1.64 1.69 1y9iA1 LEU 80 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.89 1y9iA1 LEU 80 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 1y9iA1 VAL 81 H 0.00 0.08 0.16 -0.55 8.24 7.93 1y9iA1 VAL 81 HA -0.00 0.16 0.50 -0.75 4.13 4.03 1y9iA1 VAL 81 HB 0.00 0.08 0.12 -0.04 2.12 2.29 1y9iA1 VAL 81 HG13 0.00 0.02 0.07 -0.04 0.97 1.02 1y9iA1 VAL 81 HG23 0.01 -0.04 -0.08 -0.04 0.95 0.80 1y9iA1 GLN 82 H -0.00 0.20 0.20 -0.55 8.47 8.32 1y9iA1 GLN 82 HA -0.01 -0.13 0.65 -0.75 4.36 4.11 1y9iA1 GLN 82 HB2 -0.00 0.05 0.13 -0.04 2.15 2.28 1y9iA1 GLN 82 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1y9iA1 GLN 82 HG2 -0.01 0.08 0.03 -0.04 2.40 2.46 1y9iA1 GLN 82 HG3 -0.01 0.06 0.04 -0.04 2.39 2.44 1y9iA1 GLN 82 HE21 -0.01 0.02 -0.07 -0.04 6.97 6.86 1y9iA1 GLN 82 HE22 -0.01 0.10 -0.03 -0.04 7.69 7.71 1y9iA1 PRO 83 HA -0.01 0.03 0.39 -0.51 4.44 4.33 1y9iA1 PRO 83 HB2 -0.01 0.01 0.11 -0.04 2.28 2.35 1y9iA1 PRO 83 HB3 -0.00 0.08 0.10 -0.04 2.02 2.16 1y9iA1 PRO 83 HG2 0.01 0.02 -0.05 -0.04 2.03 1.97 1y9iA1 PRO 83 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 1y9iA1 PRO 83 HD2 0.01 0.12 0.34 -0.04 3.68 4.10 1y9iA1 PRO 83 HD3 0.00 0.14 0.11 -0.04 3.65 3.87 1y9iA1 LEU 84 H -0.01 0.28 -0.16 -0.55 8.37 7.94 1y9iA1 LEU 84 HA -0.07 0.01 0.40 -0.75 4.35 3.94 1y9iA1 LEU 84 HB2 0.01 -0.00 0.06 -0.04 1.64 1.67 1y9iA1 LEU 84 HB3 -0.01 0.20 0.08 -0.04 1.64 1.88 1y9iA1 LEU 84 HG -0.03 0.01 -0.10 -0.04 1.64 1.48 1y9iA1 LEU 84 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 1y9iA1 LEU 84 HD23 0.04 0.00 -0.01 -0.04 0.89 0.88 1y9iA1 GLN 85 H -0.02 0.46 -0.19 -0.55 8.47 8.18 1y9iA1 GLN 85 HA -0.03 0.06 0.38 -0.75 4.36 4.00 1y9iA1 GLN 85 HB2 -0.02 0.19 -0.27 -0.04 2.15 2.02 1y9iA1 GLN 85 HB3 -0.02 -0.15 -0.14 -0.04 2.02 1.68 1y9iA1 GLN 85 HG2 -0.01 0.10 -0.09 -0.04 2.40 2.36 1y9iA1 GLN 85 HG3 -0.02 -0.01 -0.27 -0.04 2.39 2.05 1y9iA1 GLN 85 HE21 -0.02 0.61 0.23 -0.04 6.97 7.75 1y9iA1 GLN 85 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.57 1y9iA1 ASN 86 H -0.03 0.04 -0.20 -0.55 8.53 7.79 1y9iA1 ASN 86 HA -0.03 0.14 0.43 -0.75 4.76 4.54 1y9iA1 ASN 86 HB2 -0.03 0.02 0.12 -0.04 2.88 2.94 1y9iA1 ASN 86 HB3 -0.02 0.03 -0.00 -0.04 2.79 2.75 1y9iA1 ASN 86 HD21 -0.01 0.03 0.02 -0.04 7.03 7.03 1y9iA1 ASN 86 HD22 -0.01 -0.02 0.05 -0.04 7.74 7.71 1y9iA1 ILE 87 H -0.08 0.57 -0.10 -0.55 8.25 8.09 1y9iA1 ILE 87 HA -0.09 0.01 0.38 -0.75 4.18 3.72 1y9iA1 ILE 87 HB -0.21 0.04 0.17 -0.04 1.89 1.85 1y9iA1 ILE 87 HG12 -0.04 -0.04 0.00 -0.04 1.49 1.37 1y9iA1 ILE 87 HG13 -0.05 0.19 0.06 -0.04 1.21 1.36 1y9iA1 ILE 87 HG23 -0.36 -0.02 -0.12 -0.04 0.93 0.39 1y9iA1 ILE 87 HD13 0.00 -0.03 -0.13 -0.04 0.88 0.68 1y9iA1 ILE 88 H -0.19 0.67 -0.03 -0.55 8.25 8.16 1y9iA1 ILE 88 HA -0.27 -0.01 0.53 -0.75 4.18 3.68 1y9iA1 ILE 88 HB -0.07 0.16 0.16 -0.04 1.89 2.10 1y9iA1 ILE 88 HG12 -0.26 -0.10 0.00 -0.04 1.49 1.09 1y9iA1 ILE 88 HG13 -0.39 -0.01 0.07 -0.04 1.21 0.84 1y9iA1 ILE 88 HG23 0.08 0.00 -0.14 -0.04 0.93 0.83 1y9iA1 ILE 88 HD13 0.14 -0.01 -0.02 -0.04 0.88 0.95 1y9iA1 SER 89 H -0.07 0.53 -0.04 -0.55 8.46 8.34 1y9iA1 SER 89 HA -0.06 -0.01 0.39 -0.75 4.49 4.06 1y9iA1 SER 89 HB2 -0.04 0.02 0.02 -0.04 3.95 3.91 1y9iA1 SER 89 HB3 -0.04 0.05 0.12 -0.04 3.93 4.01 1y9iA1 ALA 90 H -0.05 0.37 -0.40 -0.55 8.40 7.78 1y9iA1 ALA 90 HA 0.02 0.15 0.66 -0.75 4.34 4.41 1y9iA1 ALA 90 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 1y9iA1 ASP 91 H -0.04 0.31 -0.47 -0.55 8.40 7.65 1y9iA1 ASP 91 HA -0.02 -0.03 0.36 -0.75 4.63 4.19 1y9iA1 ASP 91 HB2 0.02 -0.04 -0.08 -0.04 2.71 2.57 1y9iA1 ASP 91 HB3 0.24 0.14 -0.02 -0.04 2.70 3.02 1y9iA1 GLU 92 H -0.03 0.42 -0.04 -0.55 8.60 8.40 1y9iA1 GLU 92 HA 0.01 0.06 0.35 -0.75 4.29 3.96 1y9iA1 GLU 92 HB2 -0.03 0.14 0.18 -0.04 2.09 2.34 1y9iA1 GLU 92 HB3 0.06 -0.20 -0.03 -0.04 1.99 1.78 1y9iA1 GLU 92 HG2 0.01 -0.06 0.04 -0.04 2.34 2.30 1y9iA1 GLU 92 HG3 -0.01 0.10 0.02 -0.04 2.34 2.42 1y9iA1 GLY 93 H 0.01 0.13 0.22 -0.55 8.43 8.24 1y9iA1 GLY 93 HA2 0.01 0.17 0.41 -0.51 4.01 4.09 1y9iA1 GLY 93 HA3 0.00 0.02 0.37 -0.51 4.01 3.89 1y9iA1 LEU 94 H 0.03 0.03 -0.24 -0.55 8.37 7.65 1y9iA1 LEU 94 HA 0.01 0.22 0.68 -0.75 4.35 4.51 1y9iA1 LEU 94 HB2 0.03 -0.02 0.00 -0.04 1.64 1.61 1y9iA1 LEU 94 HB3 0.02 -0.00 0.12 -0.04 1.64 1.74 1y9iA1 LEU 94 HG 0.01 -0.05 -0.05 -0.04 1.64 1.51 1y9iA1 LEU 94 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 1y9iA1 LEU 94 HD23 0.00 0.04 -0.12 -0.04 0.89 0.77 1y9iA1 TYR 95 H 0.13 0.49 -0.46 -0.55 8.29 7.89 1y9iA1 TYR 95 HA -0.02 0.04 0.68 -0.75 4.56 4.51 1y9iA1 TYR 95 HB2 -0.02 -0.04 0.01 -0.04 3.06 2.97 1y9iA1 TYR 95 HB3 -0.05 0.26 0.12 -0.04 2.98 3.27 1y9iA1 TYR 95 HD2 -0.07 0.08 -0.05 -0.04 7.15 7.07 1y9iA1 TYR 95 HE2 -0.11 0.03 -0.04 -0.04 6.85 6.69 1y9iA1 GLY 96 H -0.28 0.19 0.10 -0.55 8.43 7.89 1y9iA1 GLY 96 HA2 -0.16 0.29 0.89 -0.51 4.01 4.51 1y9iA1 GLY 96 HA3 -0.14 0.11 0.28 -0.51 4.01 3.74 1y9iA1 VAL 97 H -1.09 0.17 -0.08 -0.55 8.24 6.68 1y9iA1 VAL 97 HA -0.17 0.12 0.46 -0.75 4.13 3.78 1y9iA1 VAL 97 HB -0.47 0.03 0.03 -0.04 2.12 1.68 1y9iA1 VAL 97 HG13 0.14 0.02 -0.03 -0.04 0.97 1.06 1y9iA1 VAL 97 HG23 -0.31 0.01 0.03 -0.04 0.95 0.63 1y9iA1 ASP 98 H -0.40 0.18 -0.22 -0.55 8.40 7.41 1y9iA1 ASP 98 HA -0.17 0.06 0.42 -0.75 4.63 4.18 1y9iA1 ASP 98 HB2 -0.35 0.08 0.08 -0.04 2.71 2.49 1y9iA1 ASP 98 HB3 -1.36 -0.05 -0.07 -0.04 2.70 1.17 1y9iA1 GLU 99 H -0.11 0.15 -0.34 -0.55 8.60 7.75 1y9iA1 GLU 99 HA 0.13 0.08 0.42 -0.75 4.29 4.16 1y9iA1 GLU 99 HB2 -0.05 0.11 0.08 -0.04 2.09 2.19 1y9iA1 GLU 99 HB3 0.04 -0.00 -0.02 -0.04 1.99 1.97 1y9iA1 GLU 99 HG2 -0.08 0.05 0.00 -0.04 2.34 2.27 1y9iA1 GLU 99 HG3 -0.06 -0.00 -0.01 -0.04 2.34 2.23 1y9iA1 ILE 100 H -0.04 0.31 -0.28 -0.55 8.25 7.69 1y9iA1 ILE 100 HA -0.01 0.06 0.43 -0.75 4.18 3.91 1y9iA1 ILE 100 HB -0.02 0.08 0.20 -0.04 1.89 2.10 1y9iA1 ILE 100 HG12 -0.06 0.17 0.05 -0.04 1.49 1.62 1y9iA1 ILE 100 HG13 -0.05 -0.05 -0.02 -0.04 1.21 1.05 1y9iA1 ILE 100 HG23 -0.00 -0.01 -0.16 -0.04 0.93 0.72 1y9iA1 ILE 100 HD13 -0.03 -0.00 -0.01 -0.04 0.88 0.79 1y9iA1 LEU 101 H 0.07 0.54 -0.06 -0.55 8.37 8.37 1y9iA1 LEU 101 HA 0.04 0.04 0.39 -0.75 4.35 4.07 1y9iA1 LEU 101 HB2 0.16 0.02 0.11 -0.04 1.64 1.88 1y9iA1 LEU 101 HB3 0.21 0.08 0.14 -0.04 1.64 2.03 1y9iA1 LEU 101 HG 0.09 -0.02 -0.21 -0.04 1.64 1.46 1y9iA1 LEU 101 HD13 0.04 -0.02 0.05 -0.04 0.93 0.96 1y9iA1 LEU 101 HD23 0.12 0.02 0.01 -0.04 0.89 1.00 1y9iA1 ALA 102 H 0.09 0.45 -0.28 -0.55 8.40 8.11 1y9iA1 ALA 102 HA 0.01 0.01 0.35 -0.75 4.34 3.96 1y9iA1 ALA 102 HB3 0.16 0.05 -0.07 -0.04 1.41 1.51 1y9iA1 LEU 103 H -0.04 0.46 -0.36 -0.55 8.37 7.88 1y9iA1 LEU 103 HA -0.39 -0.01 0.41 -0.75 4.35 3.61 1y9iA1 LEU 103 HB2 -0.05 0.13 0.14 -0.04 1.64 1.82 1y9iA1 LEU 103 HB3 -0.06 0.14 0.08 -0.04 1.64 1.76 1y9iA1 LEU 103 HG -0.08 -0.08 -0.03 -0.04 1.64 1.41 1y9iA1 LEU 103 HD13 -0.35 -0.01 0.02 -0.04 0.93 0.55 1y9iA1 LEU 103 HD23 -0.20 0.00 -0.03 -0.04 0.89 0.63 1y9iA1 SER 104 H -0.03 0.43 -0.43 -0.55 8.46 7.88 1y9iA1 SER 104 HA -0.00 0.01 0.36 -0.75 4.49 4.10 1y9iA1 SER 104 HB2 -0.00 -0.07 0.05 -0.04 3.95 3.89 1y9iA1 SER 104 HB3 -0.00 0.02 0.10 -0.04 3.93 4.01 1y9iA1 ILE 105 H -0.05 0.35 -0.41 -0.55 8.25 7.59 1y9iA1 ILE 105 HA -0.00 0.01 0.42 -0.75 4.18 3.86 1y9iA1 ILE 105 HB -0.05 0.20 0.12 -0.04 1.89 2.12 1y9iA1 ILE 105 HG12 0.02 -0.05 0.02 -0.04 1.49 1.43 1y9iA1 ILE 105 HG13 0.01 0.05 0.01 -0.04 1.21 1.23 1y9iA1 ILE 105 HG23 0.03 0.01 -0.27 -0.04 0.93 0.66 1y9iA1 ILE 105 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.84 1y9iA1 VAL 106 H -0.13 0.38 -0.07 -0.55 8.24 7.87 1y9iA1 VAL 106 HA 0.03 0.05 0.33 -0.75 4.13 3.79 1y9iA1 VAL 106 HB -0.04 0.11 0.10 -0.04 2.12 2.26 1y9iA1 VAL 106 HG13 0.21 0.00 -0.32 -0.04 0.97 0.82 1y9iA1 VAL 106 HG23 -0.44 0.04 0.02 -0.04 0.95 0.53 1y9iA1 ASN 107 H 0.04 0.62 -0.23 -0.55 8.53 8.41 1y9iA1 ASN 107 HA 0.09 -0.04 0.25 -0.75 4.76 4.31 1y9iA1 ASN 107 HB2 0.04 0.12 0.07 -0.04 2.88 3.07 1y9iA1 ASN 107 HB3 0.03 -0.03 -0.06 -0.04 2.79 2.69 1y9iA1 ASN 107 HD21 0.16 -0.05 -0.06 -0.04 7.03 7.04 1y9iA1 ASN 107 HD22 0.06 0.02 -0.11 -0.04 7.74 7.66 1y9iA1 VAL 108 H -0.02 0.41 -0.59 -0.55 8.24 7.48 1y9iA1 VAL 108 HA -0.15 -0.02 0.38 -0.75 4.13 3.59 1y9iA1 VAL 108 HB -0.12 0.13 0.07 -0.04 2.12 2.15 1y9iA1 VAL 108 HG13 -0.42 -0.03 0.04 -0.04 0.97 0.53 1y9iA1 VAL 108 HG23 -0.06 0.00 0.08 -0.04 0.95 0.94 1y9iA1 TYR 109 H 0.03 0.50 -0.31 -0.55 8.29 7.96 1y9iA1 TYR 109 HA -0.09 0.19 0.92 -0.75 4.56 4.83 1y9iA1 TYR 109 HB2 -0.01 0.05 0.13 -0.04 3.06 3.19 1y9iA1 TYR 109 HB3 -0.04 -0.08 0.13 -0.04 2.98 2.95 1y9iA1 TYR 109 HD2 -0.08 -0.02 -0.03 -0.04 7.15 6.99 1y9iA1 TYR 109 HE2 -0.03 -0.03 -0.05 -0.04 6.85 6.70 1y9iA1 GLY 110 H -0.03 0.47 -0.20 -0.55 8.43 8.13 1y9iA1 GLY 110 HA2 -0.08 0.05 0.37 -0.51 4.01 3.83 1y9iA1 GLY 110 HA3 -0.05 0.10 0.50 -0.51 4.01 4.06 1y9iA1 SER 111 H -0.28 0.19 0.16 -0.55 8.46 7.98 1y9iA1 SER 111 HA -2.08 0.07 0.39 -0.75 4.49 2.12 1y9iA1 SER 111 HB2 -0.69 0.01 0.09 -0.04 3.95 3.32 1y9iA1 SER 111 HB3 -0.54 0.04 0.13 -0.04 3.93 3.52 1y9iA1 ILE 112 H -0.16 0.18 -0.29 -0.55 8.25 7.43 1y9iA1 ILE 112 HA -0.12 0.06 0.43 -0.75 4.18 3.80 1y9iA1 ILE 112 HB -0.08 0.03 0.13 -0.04 1.89 1.92 1y9iA1 ILE 112 HG12 0.10 0.04 -0.00 -0.04 1.49 1.58 1y9iA1 ILE 112 HG13 0.03 0.04 -0.30 -0.04 1.21 0.95 1y9iA1 ILE 112 HG23 -0.08 -0.01 0.03 -0.04 0.93 0.83 1y9iA1 ILE 112 HD13 -0.01 0.02 0.00 -0.04 0.88 0.85 1y9iA1 GLY 113 H -0.12 0.37 -0.58 -0.55 8.43 7.54 1y9iA1 GLY 113 HA2 0.08 0.16 0.69 -0.51 4.01 4.43 1y9iA1 GLY 113 HA3 0.09 0.13 0.16 -0.51 4.01 3.89 1y9iA1 PHE 114 H 0.02 0.49 -0.17 -0.55 8.34 8.12 1y9iA1 PHE 114 HA 0.13 0.03 0.31 -0.75 4.62 4.33 1y9iA1 PHE 114 HB2 0.05 0.09 0.17 -0.04 3.15 3.42 1y9iA1 PHE 114 HB3 0.08 -0.02 -0.02 -0.04 3.06 3.06 1y9iA1 PHE 114 HD2 0.03 -0.02 -0.02 -0.04 7.28 7.23 1y9iA1 PHE 114 HE2 0.01 0.01 -0.06 -0.04 7.38 7.30 1y9iA1 PHE 114 HZ 0.01 0.01 -0.03 -0.04 7.32 7.26 1y9iA1 THR 115 H 0.19 0.22 -0.13 -0.55 8.28 8.01 1y9iA1 THR 115 HA 0.15 0.06 0.44 -0.75 4.39 4.28 1y9iA1 THR 115 HB 0.06 0.03 0.02 -0.04 4.32 4.38 1y9iA1 THR 115 HG23 0.08 0.01 0.02 -0.04 1.22 1.29 1y9iA1 ASN 116 H 0.15 0.21 -0.29 -0.55 8.53 8.06 1y9iA1 ASN 116 HA 0.24 0.05 0.42 -0.75 4.76 4.71 1y9iA1 ASN 116 HB2 0.15 0.10 0.11 -0.04 2.88 3.21 1y9iA1 ASN 116 HB3 0.19 -0.02 -0.02 -0.04 2.79 2.91 1y9iA1 ASN 116 HD21 0.07 0.08 -0.03 -0.04 7.03 7.11 1y9iA1 ASN 116 HD22 0.09 0.01 -0.01 -0.04 7.74 7.79 1y9iA1 TYR 117 H 0.31 0.43 -0.27 -0.55 8.29 8.20 1y9iA1 TYR 117 HA 0.10 0.05 0.37 -0.75 4.56 4.32 1y9iA1 TYR 117 HB2 0.12 -0.00 0.05 -0.04 3.06 3.18 1y9iA1 TYR 117 HB3 0.12 0.22 0.18 -0.04 2.98 3.46 1y9iA1 TYR 117 HD2 0.03 0.00 -0.13 -0.04 7.15 7.01 1y9iA1 TYR 117 HE2 -0.01 0.06 -0.02 -0.04 6.85 6.84 1y9iA1 GLY 118 H 0.15 0.41 -0.06 -0.55 8.43 8.39 1y9iA1 GLY 118 HA2 -0.23 0.04 0.38 -0.51 4.01 3.69 1y9iA1 GLY 118 HA3 -0.01 0.04 0.30 -0.51 4.01 3.83 1y9iA1 TYR 119 H 0.21 0.63 -0.06 -0.55 8.29 8.53 1y9iA1 TYR 119 HA 0.03 0.02 0.39 -0.75 4.56 4.24 1y9iA1 TYR 119 HB2 0.06 0.00 0.11 -0.04 3.06 3.19 1y9iA1 TYR 119 HB3 0.09 0.04 0.16 -0.04 2.98 3.24 1y9iA1 TYR 119 HD2 0.10 0.00 -0.01 -0.04 7.15 7.20 1y9iA1 TYR 119 HE2 0.05 0.02 -0.04 -0.04 6.85 6.84 1y9iA1 ILE 120 H 0.14 0.62 -0.14 -0.55 8.25 8.32 1y9iA1 ILE 120 HA -0.18 0.00 0.42 -0.75 4.18 3.67 1y9iA1 ILE 120 HB 0.16 0.09 0.13 -0.04 1.89 2.24 1y9iA1 ILE 120 HG12 -0.04 -0.03 0.01 -0.04 1.49 1.39 1y9iA1 ILE 120 HG13 -0.03 -0.03 0.07 -0.04 1.21 1.19 1y9iA1 ILE 120 HG23 0.08 0.05 -0.02 -0.04 0.93 0.99 1y9iA1 ILE 120 HD13 0.11 -0.01 -0.02 -0.04 0.88 0.92 1y9iA1 ASP 121 H -0.08 0.40 -0.34 -0.55 8.40 7.82 1y9iA1 ASP 121 HA -0.09 -0.00 0.40 -0.75 4.63 4.19 1y9iA1 ASP 121 HB2 -0.25 0.02 0.10 -0.04 2.71 2.54 1y9iA1 ASP 121 HB3 -0.18 0.15 0.11 -0.04 2.70 2.74 1y9iA1 LYS 122 H -0.11 0.32 -0.30 -0.55 8.42 7.78 1y9iA1 LYS 122 HA -0.07 0.09 0.59 -0.75 4.32 4.17 1y9iA1 LYS 122 HB2 -0.06 0.10 0.18 -0.04 1.87 2.04 1y9iA1 LYS 122 HB3 -0.05 -0.04 -0.05 -0.04 1.79 1.62 1y9iA1 LYS 122 HG2 -0.04 0.03 -0.01 -0.04 1.46 1.39 1y9iA1 LYS 122 HG3 -0.00 -0.07 -0.01 -0.04 1.46 1.34 1y9iA1 LYS 122 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.62 1y9iA1 LYS 122 HD3 -0.05 0.07 0.02 -0.04 1.68 1.68 1y9iA1 LYS 122 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.87 1y9iA1 LYS 122 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1y9iA1 VAL 123 H -0.24 0.40 0.02 -0.55 8.24 7.88 1y9iA1 VAL 123 HA -0.12 0.06 0.45 -0.75 4.13 3.77 1y9iA1 VAL 123 HB -0.34 0.00 0.08 -0.04 2.12 1.82 1y9iA1 VAL 123 HG13 -0.10 -0.03 -0.12 -0.04 0.97 0.67 1y9iA1 VAL 123 HG23 -0.40 0.01 0.02 -0.04 0.95 0.55 1y9iA1 LYS 124 H -0.16 0.50 -0.19 -0.55 8.42 8.02 1y9iA1 LYS 124 HA -0.13 0.02 0.27 -0.75 4.32 3.72 1y9iA1 LYS 124 HB2 -0.08 0.09 -0.20 -0.04 1.87 1.64 1y9iA1 LYS 124 HB3 -0.08 -0.10 -0.18 -0.04 1.79 1.39 1y9iA1 LYS 124 HG2 -0.07 -0.06 -0.05 -0.04 1.46 1.25 1y9iA1 LYS 124 HG3 -0.08 0.10 -0.49 -0.04 1.46 0.94 1y9iA1 LYS 124 HD2 -0.05 -0.02 -0.08 -0.04 1.69 1.50 1y9iA1 LYS 124 HD3 -0.03 -0.05 -0.05 -0.04 1.68 1.51 1y9iA1 LYS 124 HE2 -0.05 0.10 0.07 -0.04 2.99 3.07 1y9iA1 LYS 124 HE3 -0.02 -0.09 0.01 -0.04 2.99 2.85 1y9iA1 PRO 125 HA -0.23 0.18 0.54 -0.51 4.44 4.41 1y9iA1 PRO 125 HB2 -0.62 -0.05 0.02 -0.04 2.28 1.59 1y9iA1 PRO 125 HB3 -0.79 0.08 0.00 -0.04 2.02 1.27 1y9iA1 PRO 125 HG2 -0.43 -0.07 -0.06 -0.04 2.03 1.43 1y9iA1 PRO 125 HG3 -1.30 0.05 -0.01 -0.04 2.03 0.73 1y9iA1 PRO 125 HD2 -0.24 0.11 0.13 -0.04 3.68 3.65 1y9iA1 PRO 125 HD3 -0.38 0.08 -0.15 -0.04 3.65 3.16 1y9iA1 GLY 126 H -0.15 0.14 0.13 -0.55 8.43 8.01 1y9iA1 GLY 126 HA2 -0.07 0.07 0.34 -0.51 4.01 3.84 1y9iA1 GLY 126 HA3 -0.09 -0.02 0.36 -0.51 4.01 3.75 1y9iA1 ILE 127 H -0.05 0.15 0.18 -0.55 8.25 7.98 1y9iA1 ILE 127 HA -0.05 0.05 0.38 -0.75 4.18 3.80 1y9iA1 ILE 127 HB -0.03 -0.06 0.14 -0.04 1.89 1.90 1y9iA1 ILE 127 HG12 -0.04 -0.05 -0.03 -0.04 1.49 1.33 1y9iA1 ILE 127 HG13 -0.07 0.01 -0.13 -0.04 1.21 0.99 1y9iA1 ILE 127 HG23 -0.03 0.02 -0.13 -0.04 0.93 0.75 1y9iA1 ILE 127 HD13 -0.05 0.02 0.07 -0.04 0.88 0.88 1y9iA1 LEU 128 H -0.08 0.39 -0.30 -0.55 8.37 7.83 1y9iA1 LEU 128 HA -0.06 -0.02 0.34 -0.75 4.35 3.85 1y9iA1 LEU 128 HB2 -0.10 0.15 -0.20 -0.04 1.64 1.45 1y9iA1 LEU 128 HB3 -0.07 0.04 -0.02 -0.04 1.64 1.56 1y9iA1 LEU 128 HG -0.05 -0.07 -0.04 -0.04 1.64 1.43 1y9iA1 LEU 128 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.79 1y9iA1 LEU 128 HD23 -0.02 -0.03 -0.06 -0.04 0.89 0.74 1y9iA1 ALA 129 H -0.08 0.48 -0.51 -0.55 8.40 7.75 1y9iA1 ALA 129 HA -0.04 0.13 0.45 -0.75 4.34 4.12 1y9iA1 ALA 129 HB3 -0.05 0.05 0.05 -0.04 1.41 1.41 1y9iA1 LYS 130 H -0.06 0.22 -0.22 -0.55 8.42 7.81 1y9iA1 LYS 130 HA -0.03 0.07 0.41 -0.75 4.32 4.01 1y9iA1 LYS 130 HB2 -0.07 0.13 0.10 -0.04 1.87 1.99 1y9iA1 LYS 130 HB3 -0.05 -0.02 0.07 -0.04 1.79 1.75 1y9iA1 LYS 130 HG2 -0.03 0.00 -0.01 -0.04 1.46 1.38 1y9iA1 LYS 130 HG3 -0.04 0.02 -0.00 -0.04 1.46 1.40 1y9iA1 LYS 130 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.55 1y9iA1 LYS 130 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.60 1y9iA1 LYS 130 HE2 -0.03 0.05 0.02 -0.04 2.99 2.99 1y9iA1 LYS 130 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1y9iA1 LEU 131 H -0.09 0.32 -0.40 -0.55 8.37 7.65 1y9iA1 LEU 131 HA -0.32 0.08 0.60 -0.75 4.35 3.96 1y9iA1 LEU 131 HB2 -0.11 0.13 0.03 -0.04 1.64 1.65 1y9iA1 LEU 131 HB3 -0.19 -0.11 0.08 -0.04 1.64 1.38 1y9iA1 LEU 131 HG -0.19 0.13 -0.08 -0.04 1.64 1.46 1y9iA1 LEU 131 HD13 -0.10 -0.05 -0.18 -0.04 0.93 0.56 1y9iA1 LEU 131 HD23 -0.67 -0.00 -0.08 -0.04 0.89 0.09 1y9iA1 ASN 132 H -0.01 0.35 -0.61 -0.55 8.53 7.72 1y9iA1 ASN 132 HA 0.15 0.09 0.80 -0.75 4.76 5.04 1y9iA1 ASN 132 HB2 0.02 0.06 0.03 -0.04 2.88 2.96 1y9iA1 ASN 132 HB3 0.02 0.09 0.16 -0.04 2.79 3.02 1y9iA1 ASN 132 HD21 -0.04 -0.04 0.04 -0.04 7.03 6.95 1y9iA1 ASN 132 HD22 -0.01 0.02 0.08 -0.04 7.74 7.79 1y9iA1 GLU 133 H 0.08 0.12 -0.36 -0.55 8.60 7.90 1y9iA1 GLU 133 HA 0.08 0.21 0.64 -0.75 4.29 4.46 1y9iA1 GLU 133 HB2 0.06 -0.06 0.07 -0.04 2.09 2.11 1y9iA1 GLU 133 HB3 0.05 -0.04 -0.01 -0.04 1.99 1.95 1y9iA1 GLU 133 HG2 0.02 0.03 -0.02 -0.04 2.34 2.33 1y9iA1 GLU 133 HG3 0.02 0.12 0.00 -0.04 2.34 2.44 1y9iA1 HIS 134 H 0.04 0.07 -0.07 -0.55 8.41 7.92 1y9iA1 HIS 134 HA 0.01 0.04 0.34 -0.75 4.63 4.27 1y9iA1 HIS 134 HB2 -0.00 0.21 -0.13 -0.04 3.26 3.30 1y9iA1 HIS 134 HB3 -0.00 -0.01 0.19 -0.04 3.20 3.33 1y9iA1 HIS 134 HD2 -0.01 0.06 -0.06 -0.04 6.97 6.91 1y9iA1 HIS 134 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.68 1y9iA1 ASP 135 H 0.04 0.04 -0.08 -0.55 8.40 7.85 1y9iA1 ASP 135 HA 0.04 0.21 0.40 -0.75 4.63 4.52 1y9iA1 ASP 135 HB2 0.02 0.04 0.14 -0.04 2.71 2.86 1y9iA1 ASP 135 HB3 0.03 0.06 0.06 -0.04 2.70 2.80 1y9iA1 GLY 136 H 0.01 0.07 -0.55 -0.55 8.43 7.41 1y9iA1 GLY 136 HA2 0.00 0.07 0.24 -0.51 4.01 3.82 1y9iA1 GLY 136 HA3 0.01 0.16 0.61 -0.51 4.01 4.28 1y9iA1 ILE 137 H -0.01 -0.14 -0.32 -0.55 8.25 7.23 1y9iA1 ILE 137 HA -0.02 0.29 0.95 -0.75 4.18 4.64 1y9iA1 ILE 137 HB -0.01 0.02 -0.00 -0.04 1.89 1.85 1y9iA1 ILE 137 HG12 -0.00 -0.03 -0.04 -0.04 1.49 1.38 1y9iA1 ILE 137 HG13 -0.01 -0.04 0.01 -0.04 1.21 1.12 1y9iA1 ILE 137 HG23 -0.00 0.03 -0.12 -0.04 0.93 0.79 1y9iA1 ILE 137 HD13 0.00 0.01 -0.02 -0.04 0.88 0.83 1y9iA1 ALA 138 H -0.03 -0.10 0.09 -0.55 8.40 7.82 1y9iA1 ALA 138 HA -0.13 0.18 0.69 -0.75 4.34 4.33 1y9iA1 ALA 138 HB3 -0.06 -0.00 0.06 -0.04 1.41 1.37 1y9iA1 VAL 139 H -0.30 0.25 0.17 -0.55 8.24 7.81 1y9iA1 VAL 139 HA -0.20 0.18 0.94 -0.75 4.13 4.28 1y9iA1 VAL 139 HB -0.13 0.14 0.14 -0.04 2.12 2.22 1y9iA1 VAL 139 HG13 -0.06 -0.04 -0.05 -0.04 0.97 0.77 1y9iA1 VAL 139 HG23 -0.09 0.07 -0.25 -0.04 0.95 0.64 1y9iA1 HIS 140 H -0.13 0.27 0.11 -0.55 8.41 8.13 1y9iA1 HIS 140 HA -0.04 0.12 0.86 -0.75 4.63 4.81 1y9iA1 HIS 140 HB2 -0.09 0.30 0.15 -0.04 3.26 3.58 1y9iA1 HIS 140 HB3 -0.05 -0.15 0.21 -0.04 3.20 3.17 1y9iA1 HIS 140 HD2 -0.07 0.01 -0.10 -0.04 6.97 6.76 1y9iA1 HIS 140 HE1 -0.04 0.13 0.05 -0.04 7.75 7.85 1y9iA1 THR 141 H -0.03 0.22 0.02 -0.55 8.28 7.94 1y9iA1 THR 141 HA -0.05 0.16 0.43 -0.75 4.39 4.17 1y9iA1 THR 141 HB 0.03 -0.06 0.11 -0.04 4.32 4.35 1y9iA1 THR 141 HG23 -0.22 -0.01 -0.02 -0.04 1.22 0.92 1y9iA1 PHE 142 H 0.23 0.10 -0.18 -0.55 8.34 7.93 1y9iA1 PHE 142 HA 0.04 0.14 0.76 -0.75 4.62 4.81 1y9iA1 PHE 142 HB2 -0.04 0.13 -0.00 -0.04 3.15 3.19 1y9iA1 PHE 142 HB3 -0.01 -0.06 -0.06 -0.04 3.06 2.89 1y9iA1 PHE 142 HD2 0.02 0.00 -0.01 -0.04 7.28 7.25 1y9iA1 PHE 142 HE2 0.07 0.04 -0.17 -0.04 7.38 7.28 1y9iA1 PHE 142 HZ 0.28 -0.03 -0.10 -0.04 7.32 7.43 1y9iA1 LEU 143 H 0.13 0.06 -0.17 -0.55 8.37 7.85 1y9iA1 LEU 143 HA 0.05 0.03 0.37 -0.75 4.35 4.04 1y9iA1 LEU 143 HB2 0.05 0.01 0.10 -0.04 1.64 1.75 1y9iA1 LEU 143 HB3 0.14 0.07 0.11 -0.04 1.64 1.93 1y9iA1 LEU 143 HG -0.02 -0.00 -0.19 -0.04 1.64 1.39 1y9iA1 LEU 143 HD13 -0.02 -0.03 0.03 -0.04 0.93 0.88 1y9iA1 LEU 143 HD23 0.02 0.03 -0.02 -0.04 0.89 0.88 1y9iA1 ASP 144 H 0.05 0.61 -0.18 -0.55 8.40 8.34 1y9iA1 ASP 144 HA -0.01 0.03 0.40 -0.75 4.63 4.30 1y9iA1 ASP 144 HB2 -0.01 0.02 -0.02 -0.04 2.71 2.67 1y9iA1 ASP 144 HB3 -0.00 0.07 0.04 -0.04 2.70 2.77 1y9iA1 ASP 145 H 0.04 0.24 -0.30 -0.55 8.40 7.83 1y9iA1 ASP 145 HA 0.11 0.08 0.37 -0.75 4.63 4.44 1y9iA1 ASP 145 HB2 0.09 0.12 0.06 -0.04 2.71 2.95 1y9iA1 ASP 145 HB3 0.21 -0.06 -0.03 -0.04 2.70 2.78 1y9iA1 ILE 146 H 0.09 0.46 -0.17 -0.55 8.25 8.08 1y9iA1 ILE 146 HA 0.08 -0.01 0.38 -0.75 4.18 3.87 1y9iA1 ILE 146 HB 0.05 0.08 0.14 -0.04 1.89 2.13 1y9iA1 ILE 146 HG12 0.07 -0.05 -0.11 -0.04 1.49 1.36 1y9iA1 ILE 146 HG13 0.12 0.15 0.00 -0.04 1.21 1.44 1y9iA1 ILE 146 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.74 1y9iA1 ILE 146 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.73 1y9iA1 VAL 147 H 0.05 0.67 -0.15 -0.55 8.24 8.26 1y9iA1 VAL 147 HA 0.04 -0.02 0.39 -0.75 4.13 3.79 1y9iA1 VAL 147 HB 0.01 0.15 0.09 -0.04 2.12 2.34 1y9iA1 VAL 147 HG13 0.01 -0.03 -0.17 -0.04 0.97 0.74 1y9iA1 VAL 147 HG23 -0.00 0.04 -0.02 -0.04 0.95 0.93 1y9iA1 GLY 148 H 0.08 0.58 -0.13 -0.55 8.43 8.41 1y9iA1 GLY 148 HA2 0.09 -0.00 0.38 -0.51 4.01 3.97 1y9iA1 GLY 148 HA3 0.13 0.13 0.28 -0.51 4.01 4.05 1y9iA1 ALA 149 H 0.18 0.63 -0.26 -0.55 8.40 8.41 1y9iA1 ALA 149 HA 0.07 -0.01 0.42 -0.75 4.34 4.07 1y9iA1 ALA 149 HB3 -0.09 -0.00 0.09 -0.04 1.41 1.36 1y9iA1 ILE 150 H 0.07 0.62 -0.10 -0.55 8.25 8.29 1y9iA1 ILE 150 HA 0.07 0.02 0.41 -0.75 4.18 3.93 1y9iA1 ILE 150 HB 0.06 0.10 0.14 -0.04 1.89 2.15 1y9iA1 ILE 150 HG12 0.06 -0.05 -0.02 -0.04 1.49 1.43 1y9iA1 ILE 150 HG13 0.05 0.15 0.06 -0.04 1.21 1.43 1y9iA1 ILE 150 HG23 0.06 -0.03 -0.11 -0.04 0.93 0.81 1y9iA1 ILE 150 HD13 0.05 -0.03 -0.10 -0.04 0.88 0.76 1y9iA1 ALA 151 H 0.09 0.54 -0.25 -0.55 8.40 8.23 1y9iA1 ALA 151 HA 0.08 -0.02 0.37 -0.75 4.34 4.02 1y9iA1 ALA 151 HB3 0.10 0.04 0.02 -0.04 1.41 1.53 1y9iA1 ALA 152 H 0.13 0.56 -0.15 -0.55 8.40 8.40 1y9iA1 ALA 152 HA 0.13 0.01 0.38 -0.75 4.34 4.12 1y9iA1 ALA 152 HB3 0.18 0.05 0.01 -0.04 1.41 1.61 1y9iA1 ALA 153 H 0.09 0.66 -0.20 -0.55 8.40 8.41 1y9iA1 ALA 153 HA 0.14 0.05 0.49 -0.75 4.34 4.27 1y9iA1 ALA 153 HB3 0.19 0.01 0.05 -0.04 1.41 1.62 1y9iA1 ALA 154 H 0.07 0.61 -0.19 -0.55 8.40 8.34 1y9iA1 ALA 154 HA -0.08 0.04 0.37 -0.75 4.34 3.92 1y9iA1 ALA 154 HB3 0.04 0.01 -0.02 -0.04 1.41 1.40 1y9iA1 ALA 155 H 0.06 0.60 -0.19 -0.55 8.40 8.31 1y9iA1 ALA 155 HA 0.05 -0.01 0.43 -0.75 4.34 4.05 1y9iA1 ALA 155 HB3 0.09 0.03 0.08 -0.04 1.41 1.56 1y9iA1 SER 156 H 0.03 0.45 -0.34 -0.55 8.46 8.04 1y9iA1 SER 156 HA 0.05 0.01 0.44 -0.75 4.49 4.24 1y9iA1 SER 156 HB2 0.08 -0.05 0.00 -0.04 3.95 3.94 1y9iA1 SER 156 HB3 0.08 0.17 0.21 -0.04 3.93 4.35 1y9iA1 ARG 157 H -0.26 0.55 -0.05 -0.55 8.46 8.15 1y9iA1 ARG 157 HA -0.30 0.03 0.42 -0.75 4.34 3.73 1y9iA1 ARG 157 HB2 -1.54 0.03 0.12 -0.04 1.90 0.47 1y9iA1 ARG 157 HB3 -0.38 0.08 0.15 -0.04 1.80 1.61 1y9iA1 ARG 157 HG2 -0.23 -0.02 -0.16 -0.04 1.67 1.23 1y9iA1 ARG 157 HG3 -0.40 -0.01 0.04 -0.04 1.67 1.27 1y9iA1 ARG 157 HD2 -0.36 0.01 -0.03 -0.04 3.22 2.80 1y9iA1 ARG 157 HD3 -0.17 -0.02 0.03 -0.04 3.22 3.02 1y9iA1 LEU 158 H -0.05 0.49 -0.29 -0.55 8.37 7.97 1y9iA1 LEU 158 HA 0.05 -0.01 0.38 -0.75 4.35 4.01 1y9iA1 LEU 158 HB2 0.02 0.03 0.09 -0.04 1.64 1.74 1y9iA1 LEU 158 HB3 0.04 0.18 0.13 -0.04 1.64 1.95 1y9iA1 LEU 158 HG 0.10 -0.05 -0.05 -0.04 1.64 1.60 1y9iA1 LEU 158 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.82 1y9iA1 LEU 158 HD23 -0.05 0.01 -0.30 -0.04 0.89 0.50 1y9iA1 ALA 159 H 0.03 0.53 -0.15 -0.55 8.40 8.26 1y9iA1 ALA 159 HA -0.05 0.01 0.36 -0.75 4.34 3.91 1y9iA1 ALA 159 HB3 -0.06 0.03 0.12 -0.04 1.41 1.46 1y9iA1 HIS 160 H 0.17 0.56 -0.22 -0.55 8.41 8.37 1y9iA1 HIS 160 HA 0.06 -0.01 0.48 -0.75 4.63 4.41 1y9iA1 HIS 160 HB2 -0.00 0.18 0.17 -0.04 3.26 3.57 1y9iA1 HIS 160 HB3 0.04 -0.06 0.06 -0.04 3.20 3.19 1y9iA1 HIS 160 HD2 -0.00 0.39 0.03 -0.04 6.97 7.34 1y9iA1 HIS 160 HE1 -0.01 -0.06 -0.00 -0.04 7.75 7.63 1y9iA1 SER 161 H 0.16 0.44 -0.40 -0.55 8.46 8.12 1y9iA1 SER 161 HA 0.05 0.02 0.40 -0.75 4.49 4.20 1y9iA1 SER 161 HB2 0.12 0.25 0.16 -0.04 3.95 4.43 1y9iA1 SER 161 HB3 -0.08 -0.11 0.15 -0.04 3.93 3.85 1y9iA1 TYR 162 H 0.36 0.31 -0.73 -0.55 8.29 7.67 1y9iA1 TYR 162 HA -0.02 0.17 0.89 -0.75 4.56 4.85 1y9iA1 TYR 162 HB2 0.15 0.15 0.07 -0.04 3.06 3.38 1y9iA1 TYR 162 HB3 0.04 -0.06 0.14 -0.04 2.98 3.06 1y9iA1 TYR 162 HD2 -0.01 0.05 -0.07 -0.04 7.15 7.09 1y9iA1 TYR 162 HE2 -0.15 -0.03 -0.07 -0.04 6.85 6.57 1y9iA1 HIS 163 H 0.22 0.28 0.05 -0.55 8.41 8.41 1y9iA1 HIS 163 HA 0.04 0.17 0.85 -0.75 4.63 4.93 1y9iA1 HIS 163 HB2 0.01 0.01 0.08 -0.04 3.26 3.32 1y9iA1 HIS 163 HB3 0.02 -0.04 0.00 -0.04 3.20 3.13 1y9iA1 HIS 163 HD2 0.00 -0.05 0.03 -0.04 6.97 6.91 1y9iA1 HIS 163 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 1y9iA1 ASP 164 H 0.16 0.70 0.25 -0.55 8.40 8.96 1y9iA1 ASP 164 HA 0.07 0.19 0.71 -0.75 4.63 4.85 1y9iA1 ASP 164 HB2 0.16 0.07 0.08 -0.04 2.71 2.98 1y9iA1 ASP 164 HB3 0.09 -0.03 0.06 -0.04 2.70 2.78