============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 4 0.840 37.419 40.349 17.212 -99.200 -91.000 PHE 8 1.000 29.483 40.336 14.267 -99.200 -91.000 PHE 11 1.000 28.699 43.223 9.255 -99.200 -91.000 PHE 20 1.000 19.259 46.479 20.993 -99.200 -91.000 PHE 23 1.000 12.861 41.691 17.895 -99.200 -91.000 TYR 33 0.840 19.605 40.120 22.432 -99.200 -91.000 PHE 34 1.000 15.272 36.892 16.163 -99.200 -91.000 PHE 35 1.000 23.701 38.074 15.055 -99.200 -91.000 PHE 40 1.000 25.394 39.917 8.792 -99.200 -91.000 PHE 52 1.000 33.312 42.288 11.423 -99.200 -91.000 TYR 53 0.840 31.270 33.726 11.590 -99.200 -91.000 PHE 64 1.000 40.871 26.482 12.645 -99.200 -91.000 PHE 68 1.000 30.493 20.158 8.568 -99.200 -91.000 TYR 72 0.840 20.751 23.564 1.224 -99.200 -91.000 HIS 88 0.900 41.313 39.980 4.409 -99.200 -91.000 HIS 89 0.900 43.383 36.871 9.949 -99.200 -91.000 TYR 95 0.840 35.151 24.520 0.455 -99.200 -91.000 PHE 97 1.000 30.021 22.722 0.221 -99.200 -91.000 HIS 138 0.900 32.001 11.332 7.023 -99.200 -91.000 TYR 169 0.840 27.644 16.750 20.420 -99.200 -91.000 TYR 185 0.840 27.229 49.034 20.722 -99.200 -91.000 HIS 195 0.900 16.593 50.026 22.100 -99.200 -91.000 TYR 202 0.840 15.968 38.016 27.514 -99.200 -91.000 PHE 206 1.000 13.980 34.863 30.731 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1stoA1 MET 1 HA -0.06 -0.13 0.22 -0.75 4.52 3.79 1stoA1 MET 1 HB2 0.00 0.01 0.01 -0.04 2.15 2.13 1stoA1 MET 1 HB3 -0.01 -0.01 -0.15 -0.04 2.03 1.82 1stoA1 MET 1 HG2 -0.06 -0.04 -0.06 -0.04 2.63 2.43 1stoA1 MET 1 HG3 -0.01 -0.06 -0.01 -0.04 2.56 2.44 1stoA1 MET 1 HE3 0.09 0.00 -0.15 -0.04 2.10 2.00 1stoA1 LYS 2 H -0.16 0.08 0.13 -0.55 8.42 7.92 1stoA1 LYS 2 HA -0.05 0.27 0.86 -0.75 4.32 4.66 1stoA1 LYS 2 HB2 -0.20 0.01 0.16 -0.04 1.87 1.80 1stoA1 LYS 2 HB3 -0.24 -0.13 0.01 -0.04 1.79 1.38 1stoA1 LYS 2 HG2 0.09 0.00 0.04 -0.04 1.46 1.55 1stoA1 LYS 2 HG3 0.01 0.07 0.08 -0.04 1.46 1.58 1stoA1 LYS 2 HD2 0.02 0.04 -0.03 -0.04 1.69 1.68 1stoA1 LYS 2 HD3 -0.02 -0.01 -0.12 -0.04 1.68 1.49 1stoA1 LYS 2 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1stoA1 LYS 2 HE3 0.03 -0.07 0.02 -0.04 2.99 2.93 1stoA1 PRO 3 HA 0.02 0.06 0.27 -0.51 4.44 4.27 1stoA1 PRO 3 HB2 0.11 0.03 -0.05 -0.04 2.28 2.33 1stoA1 PRO 3 HB3 0.07 0.06 0.06 -0.04 2.02 2.17 1stoA1 PRO 3 HG2 0.08 0.07 0.08 -0.04 2.03 2.22 1stoA1 PRO 3 HG3 0.04 0.10 0.11 -0.04 2.03 2.24 1stoA1 PRO 3 HD2 0.06 0.09 0.13 -0.04 3.68 3.92 1stoA1 PRO 3 HD3 0.02 0.25 0.28 -0.04 3.65 4.15 1stoA1 TYR 4 H 0.11 0.19 -0.10 -0.55 8.29 7.94 1stoA1 TYR 4 HA 0.25 0.07 0.62 -0.75 4.56 4.75 1stoA1 TYR 4 HB2 0.34 0.02 0.11 -0.04 3.06 3.49 1stoA1 TYR 4 HB3 0.14 0.05 0.12 -0.04 2.98 3.24 1stoA1 TYR 4 HD2 0.09 -0.02 -0.11 -0.04 7.15 7.07 1stoA1 TYR 4 HE2 -0.04 0.05 -0.03 -0.04 6.85 6.78 1stoA1 GLN 5 H -0.81 0.30 -0.07 -0.55 8.47 7.34 1stoA1 GLN 5 HA -0.14 0.00 0.39 -0.75 4.36 3.86 1stoA1 GLN 5 HB2 -0.20 0.10 0.04 -0.04 2.15 2.05 1stoA1 GLN 5 HB3 -0.19 -0.04 0.08 -0.04 2.02 1.83 1stoA1 GLN 5 HG2 -0.80 0.01 0.10 -0.04 2.40 1.67 1stoA1 GLN 5 HG3 -0.90 0.05 0.18 -0.04 2.39 1.68 1stoA1 GLN 5 HE21 -0.12 -0.04 0.08 -0.04 6.97 6.86 1stoA1 GLN 5 HE22 -0.19 0.24 0.18 -0.04 7.69 7.88 1stoA1 ARG 6 H -0.05 0.21 -0.31 -0.55 8.46 7.76 1stoA1 ARG 6 HA 0.02 0.06 0.50 -0.75 4.34 4.17 1stoA1 ARG 6 HB2 0.04 -0.00 -0.02 -0.04 1.90 1.87 1stoA1 ARG 6 HB3 0.07 0.07 0.07 -0.04 1.80 1.97 1stoA1 ARG 6 HG2 0.13 -0.01 -0.08 -0.04 1.67 1.68 1stoA1 ARG 6 HG3 0.19 -0.04 0.04 -0.04 1.67 1.82 1stoA1 ARG 6 HD2 0.11 0.02 -0.04 -0.04 3.22 3.26 1stoA1 ARG 6 HD3 0.12 0.01 -0.06 -0.04 3.22 3.25 1stoA1 GLN 7 H 0.14 0.52 -0.03 -0.55 8.47 8.56 1stoA1 GLN 7 HA 0.12 0.04 0.43 -0.75 4.36 4.20 1stoA1 GLN 7 HB2 0.39 0.05 0.10 -0.04 2.15 2.65 1stoA1 GLN 7 HB3 0.23 -0.03 0.09 -0.04 2.02 2.26 1stoA1 GLN 7 HG2 0.13 -0.01 0.01 -0.04 2.40 2.49 1stoA1 GLN 7 HG3 0.13 -0.00 0.06 -0.04 2.39 2.54 1stoA1 GLN 7 HE21 0.15 -0.09 -0.23 -0.04 6.97 6.76 1stoA1 GLN 7 HE22 0.12 0.07 -0.10 -0.04 7.69 7.74 1stoA1 PHE 8 H 0.11 0.65 -0.15 -0.55 8.34 8.39 1stoA1 PHE 8 HA -0.52 -0.01 0.39 -0.75 4.62 3.73 1stoA1 PHE 8 HB2 -0.54 0.12 0.07 -0.04 3.15 2.77 1stoA1 PHE 8 HB3 -0.22 0.10 0.09 -0.04 3.06 2.99 1stoA1 PHE 8 HD2 -0.75 0.03 -0.11 -0.04 7.28 6.41 1stoA1 PHE 8 HE2 0.13 -0.01 -0.03 -0.04 7.38 7.43 1stoA1 PHE 8 HZ 0.35 -0.04 -0.00 -0.04 7.32 7.58 1stoA1 ILE 9 H -0.02 0.53 -0.19 -0.55 8.25 8.01 1stoA1 ILE 9 HA -0.16 -0.03 0.39 -0.75 4.18 3.63 1stoA1 ILE 9 HB -0.66 0.08 0.11 -0.04 1.89 1.39 1stoA1 ILE 9 HG12 -0.07 0.19 0.21 -0.04 1.49 1.78 1stoA1 ILE 9 HG13 -0.25 0.03 0.09 -0.04 1.21 1.04 1stoA1 ILE 9 HG23 -0.50 -0.01 -0.01 -0.04 0.93 0.36 1stoA1 ILE 9 HD13 -0.10 -0.04 -0.06 -0.04 0.88 0.64 1stoA1 GLU 10 H -0.10 0.44 -0.16 -0.55 8.60 8.24 1stoA1 GLU 10 HA 0.00 -0.01 0.32 -0.75 4.29 3.85 1stoA1 GLU 10 HB2 0.10 0.32 0.18 -0.04 2.09 2.65 1stoA1 GLU 10 HB3 0.09 -0.05 -0.04 -0.04 1.99 1.95 1stoA1 GLU 10 HG2 0.01 -0.02 0.12 -0.04 2.34 2.41 1stoA1 GLU 10 HG3 0.09 -0.02 -0.07 -0.04 2.34 2.30 1stoA1 PHE 11 H 0.11 1.03 -0.05 -0.55 8.34 8.88 1stoA1 PHE 11 HA 0.01 -0.02 0.53 -0.75 4.62 4.38 1stoA1 PHE 11 HB2 0.12 -0.03 0.08 -0.04 3.15 3.27 1stoA1 PHE 11 HB3 -0.32 0.05 0.29 -0.04 3.06 3.03 1stoA1 PHE 11 HD2 -0.28 -0.01 0.02 -0.04 7.28 6.98 1stoA1 PHE 11 HE2 0.03 -0.04 -0.02 -0.04 7.38 7.32 1stoA1 PHE 11 HZ -0.43 0.04 0.08 -0.04 7.32 6.97 1stoA1 ALA 12 H -0.46 1.09 -0.01 -0.55 8.40 8.48 1stoA1 ALA 12 HA -0.65 -0.09 0.29 -0.75 4.34 3.14 1stoA1 ALA 12 HB3 -0.46 -0.02 0.10 -0.04 1.41 0.99 1stoA1 LEU 13 H -0.15 0.79 -0.04 -0.55 8.37 8.43 1stoA1 LEU 13 HA -0.11 0.05 0.54 -0.75 4.35 4.07 1stoA1 LEU 13 HB2 -0.03 0.10 0.19 -0.04 1.64 1.86 1stoA1 LEU 13 HB3 0.02 0.01 -0.04 -0.04 1.64 1.59 1stoA1 LEU 13 HG 0.12 -0.02 -0.04 -0.04 1.64 1.66 1stoA1 LEU 13 HD13 0.05 -0.02 0.00 -0.04 0.93 0.92 1stoA1 LEU 13 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.78 1stoA1 ASN 14 H -0.00 0.47 0.12 -0.55 8.53 8.58 1stoA1 ASN 14 HA 0.01 0.00 0.45 -0.75 4.76 4.47 1stoA1 ASN 14 HB2 0.08 0.03 -0.02 -0.04 2.88 2.94 1stoA1 ASN 14 HB3 0.05 -0.05 0.05 -0.04 2.79 2.80 1stoA1 ASN 14 HD21 0.09 -0.06 -0.03 -0.04 7.03 6.99 1stoA1 ASN 14 HD22 0.10 -0.05 -0.00 -0.04 7.74 7.75 1stoA1 LYS 15 H -0.08 0.37 -0.45 -0.55 8.42 7.70 1stoA1 LYS 15 HA -0.05 0.00 0.66 -0.75 4.32 4.18 1stoA1 LYS 15 HB2 -0.29 0.17 0.11 -0.04 1.87 1.82 1stoA1 LYS 15 HB3 -0.39 -0.11 -0.04 -0.04 1.79 1.21 1stoA1 LYS 15 HG2 0.21 -0.01 0.00 -0.04 1.46 1.62 1stoA1 LYS 15 HG3 0.03 -0.01 0.05 -0.04 1.46 1.48 1stoA1 LYS 15 HD2 0.07 -0.06 0.06 -0.04 1.69 1.72 1stoA1 LYS 15 HD3 0.00 0.00 0.12 -0.04 1.68 1.76 1stoA1 LYS 15 HE2 0.11 0.04 -0.18 -0.04 2.99 2.92 1stoA1 LYS 15 HE3 0.31 0.00 -0.03 -0.04 2.99 3.23 1stoA1 GLN 16 H -0.16 0.57 -0.15 -0.55 8.47 8.18 1stoA1 GLN 16 HA -0.14 0.17 0.32 -0.75 4.36 3.96 1stoA1 GLN 16 HB2 -0.11 0.29 0.10 -0.04 2.15 2.38 1stoA1 GLN 16 HB3 -0.12 -0.13 0.17 -0.04 2.02 1.91 1stoA1 GLN 16 HG2 -0.04 -0.10 0.04 -0.04 2.40 2.25 1stoA1 GLN 16 HG3 -0.05 0.13 -0.00 -0.04 2.39 2.43 1stoA1 GLN 16 HE21 -0.02 -0.04 -0.00 -0.04 6.97 6.86 1stoA1 GLN 16 HE22 -0.03 -0.04 0.00 -0.04 7.69 7.58 1stoA1 VAL 17 H -0.41 0.20 -0.23 -0.55 8.24 7.25 1stoA1 VAL 17 HA -0.50 0.07 0.41 -0.75 4.13 3.35 1stoA1 VAL 17 HB -0.99 0.10 -0.03 -0.04 2.12 1.16 1stoA1 VAL 17 HG13 -0.76 0.03 -0.04 -0.04 0.97 0.15 1stoA1 VAL 17 HG23 -1.20 -0.09 -0.38 -0.04 0.95 -0.76 1stoA1 LEU 18 H -0.34 0.40 -0.11 -0.55 8.37 7.76 1stoA1 LEU 18 HA -0.20 0.15 0.68 -0.75 4.35 4.22 1stoA1 LEU 18 HB2 -0.19 -0.04 -0.19 -0.04 1.64 1.18 1stoA1 LEU 18 HB3 -0.19 0.02 -0.08 -0.04 1.64 1.35 1stoA1 LEU 18 HG 0.13 -0.10 -0.10 -0.04 1.64 1.53 1stoA1 LEU 18 HD13 -0.07 0.00 -0.07 -0.04 0.93 0.75 1stoA1 LEU 18 HD23 -0.27 0.03 -0.13 -0.04 0.89 0.49 1stoA1 LYS 19 H -0.26 0.52 0.32 -0.55 8.42 8.43 1stoA1 LYS 19 HA -0.14 0.21 0.98 -0.75 4.32 4.61 1stoA1 LYS 19 HB2 -0.16 0.16 -0.27 -0.04 1.87 1.56 1stoA1 LYS 19 HB3 -0.14 -0.13 -0.06 -0.04 1.79 1.42 1stoA1 LYS 19 HG2 0.11 -0.03 -0.01 -0.04 1.46 1.49 1stoA1 LYS 19 HG3 -0.02 0.09 -0.04 -0.04 1.46 1.44 1stoA1 LYS 19 HD2 0.06 -0.08 -0.12 -0.04 1.69 1.52 1stoA1 LYS 19 HD3 0.20 -0.01 -0.11 -0.04 1.68 1.72 1stoA1 LYS 19 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.95 1stoA1 LYS 19 HE3 -0.06 0.04 -0.05 -0.04 2.99 2.87 1stoA1 PHE 20 H 0.06 0.24 0.16 -0.55 8.34 8.24 1stoA1 PHE 20 HA 0.21 0.22 1.14 -0.75 4.62 5.43 1stoA1 PHE 20 HB2 -0.57 -0.02 0.16 -0.04 3.15 2.68 1stoA1 PHE 20 HB3 -0.42 0.05 0.04 -0.04 3.06 2.69 1stoA1 PHE 20 HD2 -0.06 0.11 0.01 -0.04 7.28 7.30 1stoA1 PHE 20 HE2 0.01 -0.01 -0.09 -0.04 7.38 7.24 1stoA1 PHE 20 HZ -0.04 -0.02 -0.10 -0.04 7.32 7.12 1stoA1 GLY 21 H 0.29 0.45 0.05 -0.55 8.43 8.67 1stoA1 GLY 21 HA2 0.04 0.10 0.49 -0.51 4.01 4.13 1stoA1 GLY 21 HA3 -0.29 -0.04 0.30 -0.51 4.01 3.47 1stoA1 GLU 22 H -1.28 0.10 -0.16 -0.55 8.60 6.71 1stoA1 GLU 22 HA -0.20 0.18 0.46 -0.75 4.29 3.98 1stoA1 GLU 22 HB2 -0.11 0.18 0.08 -0.04 2.09 2.21 1stoA1 GLU 22 HB3 -0.22 -0.09 -0.08 -0.04 1.99 1.56 1stoA1 GLU 22 HG2 -0.13 -0.06 -0.02 -0.04 2.34 2.09 1stoA1 GLU 22 HG3 -0.08 0.10 -0.08 -0.04 2.34 2.25 1stoA1 PHE 23 H -0.10 0.42 0.09 -0.55 8.34 8.19 1stoA1 PHE 23 HA -0.09 0.19 0.76 -0.75 4.62 4.73 1stoA1 PHE 23 HB2 0.01 -0.03 -0.11 -0.04 3.15 2.98 1stoA1 PHE 23 HB3 -0.22 -0.02 0.02 -0.04 3.06 2.79 1stoA1 PHE 23 HD2 -0.14 0.07 -0.30 -0.04 7.28 6.86 1stoA1 PHE 23 HE2 -0.06 0.09 -0.25 -0.04 7.38 7.12 1stoA1 PHE 23 HZ -0.04 0.04 -0.41 -0.04 7.32 6.88 1stoA1 THR 24 H 0.09 0.25 0.03 -0.55 8.28 8.09 1stoA1 THR 24 HA 0.04 0.33 0.94 -0.75 4.39 4.94 1stoA1 THR 24 HB 0.01 -0.08 0.18 -0.04 4.32 4.39 1stoA1 THR 24 HG23 0.02 0.08 -0.09 -0.04 1.22 1.18 1stoA1 LEU 25 H 0.05 0.23 0.03 -0.55 8.37 8.13 1stoA1 LEU 25 HA 0.15 0.09 0.51 -0.75 4.35 4.34 1stoA1 LEU 25 HB2 0.01 -0.11 0.12 -0.04 1.64 1.61 1stoA1 LEU 25 HB3 0.04 -0.03 0.17 -0.04 1.64 1.78 1stoA1 LEU 25 HG 0.04 0.04 -0.03 -0.04 1.64 1.65 1stoA1 LEU 25 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.81 1stoA1 LEU 25 HD23 0.05 0.03 -0.05 -0.04 0.89 0.88 1stoA1 LYS 26 H 0.07 0.12 0.17 -0.55 8.42 8.22 1stoA1 LYS 26 HA 0.03 0.20 0.55 -0.75 4.32 4.35 1stoA1 LYS 26 HB2 0.06 -0.04 0.16 -0.04 1.87 2.00 1stoA1 LYS 26 HB3 0.03 -0.02 -0.07 -0.04 1.79 1.69 1stoA1 LYS 26 HG2 0.03 0.05 0.08 -0.04 1.46 1.57 1stoA1 LYS 26 HG3 0.03 0.07 0.11 -0.04 1.46 1.64 1stoA1 LYS 26 HD2 0.04 -0.09 0.04 -0.04 1.69 1.65 1stoA1 LYS 26 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 1stoA1 LYS 26 HE2 0.03 0.06 0.04 -0.04 2.99 3.08 1stoA1 LYS 26 HE3 0.05 0.02 0.04 -0.04 2.99 3.06 1stoA1 SER 27 H 0.02 -0.12 -0.41 -0.55 8.46 7.40 1stoA1 SER 27 HA 0.01 0.20 0.67 -0.75 4.49 4.62 1stoA1 SER 27 HB2 -0.00 0.13 0.02 -0.04 3.95 4.06 1stoA1 SER 27 HB3 -0.00 -0.06 0.02 -0.04 3.93 3.85 1stoA1 GLY 28 H 0.01 0.14 -0.36 -0.55 8.43 7.68 1stoA1 GLY 28 HA2 0.02 0.09 0.22 -0.51 4.01 3.83 1stoA1 GLY 28 HA3 0.02 0.23 0.82 -0.51 4.01 4.56 1stoA1 ARG 29 H -0.02 -0.12 -0.18 -0.55 8.46 7.60 1stoA1 ARG 29 HA -0.01 0.21 0.44 -0.75 4.34 4.22 1stoA1 ARG 29 HB2 -0.15 -0.13 -0.05 -0.04 1.90 1.54 1stoA1 ARG 29 HB3 -0.29 -0.01 0.04 -0.04 1.80 1.51 1stoA1 ARG 29 HG2 -0.12 0.10 -0.05 -0.04 1.67 1.55 1stoA1 ARG 29 HG3 -0.11 -0.06 -0.08 -0.04 1.67 1.38 1stoA1 ARG 29 HD2 -0.60 -0.09 -0.04 -0.04 3.22 2.45 1stoA1 ARG 29 HD3 -1.70 0.06 -0.04 -0.04 3.22 1.50 1stoA1 LYS 30 H 0.05 0.20 0.04 -0.55 8.42 8.15 1stoA1 LYS 30 HA 0.04 0.32 1.01 -0.75 4.32 4.94 1stoA1 LYS 30 HB2 0.06 -0.04 0.02 -0.04 1.87 1.86 1stoA1 LYS 30 HB3 0.08 -0.02 0.20 -0.04 1.79 2.01 1stoA1 LYS 30 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.38 1stoA1 LYS 30 HG3 0.02 0.18 0.08 -0.04 1.46 1.69 1stoA1 LYS 30 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.62 1stoA1 LYS 30 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1stoA1 LYS 30 HE2 0.02 0.01 -0.07 -0.04 2.99 2.91 1stoA1 LYS 30 HE3 0.02 0.04 -0.03 -0.04 2.99 2.98 1stoA1 SER 31 H 0.01 -0.03 -0.11 -0.55 8.46 7.78 1stoA1 SER 31 HA -0.40 0.17 0.54 -0.75 4.49 4.05 1stoA1 SER 31 HB2 -0.53 -0.03 0.05 -0.04 3.95 3.40 1stoA1 SER 31 HB3 -0.16 -0.07 0.01 -0.04 3.93 3.67 1stoA1 PRO 32 HA 0.09 0.23 0.36 -0.51 4.44 4.60 1stoA1 PRO 32 HB2 0.31 -0.02 -0.15 -0.04 2.28 2.39 1stoA1 PRO 32 HB3 0.16 0.11 0.02 -0.04 2.02 2.27 1stoA1 PRO 32 HG2 0.18 -0.04 -0.01 -0.04 2.03 2.12 1stoA1 PRO 32 HG3 0.17 0.21 -0.00 -0.04 2.03 2.37 1stoA1 PRO 32 HD2 -0.88 0.03 0.24 -0.04 3.68 3.03 1stoA1 PRO 32 HD3 -0.20 0.27 0.26 -0.04 3.65 3.93 1stoA1 TYR 33 H -0.08 0.16 -0.04 -0.55 8.29 7.78 1stoA1 TYR 33 HA 0.23 0.28 0.67 -0.75 4.56 4.98 1stoA1 TYR 33 HB2 -0.46 0.10 0.10 -0.04 3.06 2.76 1stoA1 TYR 33 HB3 0.21 0.02 -0.06 -0.04 2.98 3.11 1stoA1 TYR 33 HD2 -0.08 0.02 -0.22 -0.04 7.15 6.84 1stoA1 TYR 33 HE2 -0.08 -0.01 -0.11 -0.04 6.85 6.61 1stoA1 PHE 34 H -0.14 0.58 0.28 -0.55 8.34 8.51 1stoA1 PHE 34 HA -0.45 0.07 0.82 -0.75 4.62 4.31 1stoA1 PHE 34 HB2 -1.82 -0.04 -0.22 -0.04 3.15 1.02 1stoA1 PHE 34 HB3 -0.99 0.07 -0.07 -0.04 3.06 2.03 1stoA1 PHE 34 HD2 -0.34 0.02 -0.18 -0.04 7.28 6.73 1stoA1 PHE 34 HE2 -0.14 -0.06 -0.04 -0.04 7.38 7.10 1stoA1 PHE 34 HZ -0.09 -0.04 0.01 -0.04 7.32 7.15 1stoA1 PHE 35 H -0.67 0.15 0.12 -0.55 8.34 7.39 1stoA1 PHE 35 HA -0.22 0.34 0.86 -0.75 4.62 4.86 1stoA1 PHE 35 HB2 -0.08 0.03 -0.11 -0.04 3.15 2.95 1stoA1 PHE 35 HB3 -0.23 -0.06 0.08 -0.04 3.06 2.81 1stoA1 PHE 35 HD2 -0.08 -0.01 -0.19 -0.04 7.28 6.97 1stoA1 PHE 35 HE2 0.10 0.03 -0.07 -0.04 7.38 7.39 1stoA1 PHE 35 HZ 0.44 0.05 -0.04 -0.04 7.32 7.72 1stoA1 ASN 36 H -0.67 0.49 0.02 -0.55 8.53 7.83 1stoA1 ASN 36 HA -0.15 0.11 0.93 -0.75 4.76 4.90 1stoA1 ASN 36 HB2 0.23 0.05 -0.19 -0.04 2.88 2.93 1stoA1 ASN 36 HB3 -0.13 0.19 0.11 -0.04 2.79 2.93 1stoA1 ASN 36 HD21 -0.04 0.01 -0.02 -0.04 7.03 6.94 1stoA1 ASN 36 HD22 -0.05 0.09 -0.02 -0.04 7.74 7.73 1stoA1 ALA 37 H -0.24 0.17 -0.09 -0.55 8.40 7.69 1stoA1 ALA 37 HA -0.32 0.07 0.28 -0.75 4.34 3.61 1stoA1 ALA 37 HB3 0.33 0.02 0.06 -0.04 1.41 1.77 1stoA1 GLY 38 H -0.09 0.01 -0.70 -0.55 8.43 7.09 1stoA1 GLY 38 HA2 -0.00 0.05 0.35 -0.51 4.01 3.90 1stoA1 GLY 38 HA3 -0.05 0.02 0.25 -0.51 4.01 3.71 1stoA1 LEU 39 H -0.36 0.56 -0.23 -0.55 8.37 7.80 1stoA1 LEU 39 HA -0.16 0.10 0.46 -0.75 4.35 4.00 1stoA1 LEU 39 HB2 -0.54 -0.06 -0.07 -0.04 1.64 0.92 1stoA1 LEU 39 HB3 -0.28 0.05 0.10 -0.04 1.64 1.47 1stoA1 LEU 39 HG -0.27 0.08 -0.08 -0.04 1.64 1.32 1stoA1 LEU 39 HD13 -0.14 0.02 -0.04 -0.04 0.93 0.72 1stoA1 LEU 39 HD23 -0.16 0.02 -0.10 -0.04 0.89 0.61 1stoA1 PHE 40 H -0.08 0.35 -0.90 -0.55 8.34 7.16 1stoA1 PHE 40 HA 0.01 0.05 0.79 -0.75 4.62 4.71 1stoA1 PHE 40 HB2 0.00 0.19 0.17 -0.04 3.15 3.47 1stoA1 PHE 40 HB3 0.07 -0.07 0.01 -0.04 3.06 3.03 1stoA1 PHE 40 HD2 0.03 0.03 0.08 -0.04 7.28 7.37 1stoA1 PHE 40 HE2 -0.65 -0.02 -0.06 -0.04 7.38 6.61 1stoA1 PHE 40 HZ -0.98 -0.02 -0.06 -0.04 7.32 6.22 1stoA1 ASN 41 H 0.09 0.21 -0.12 -0.55 8.53 8.16 1stoA1 ASN 41 HA 0.05 0.23 0.83 -0.75 4.76 5.12 1stoA1 ASN 41 HB2 0.01 -0.02 0.17 -0.04 2.88 3.00 1stoA1 ASN 41 HB3 0.00 0.16 -0.06 -0.04 2.79 2.85 1stoA1 ASN 41 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.96 1stoA1 ASN 41 HD22 -0.03 0.02 -0.01 -0.04 7.74 7.68 1stoA1 THR 42 H 0.10 0.14 -0.07 -0.55 8.28 7.90 1stoA1 THR 42 HA 0.03 0.27 0.88 -0.75 4.39 4.82 1stoA1 THR 42 HB 0.07 0.00 -0.08 -0.04 4.32 4.27 1stoA1 THR 42 HG23 0.05 -0.15 -0.14 -0.04 1.22 0.94 1stoA1 GLY 43 H 0.02 0.24 0.15 -0.55 8.43 8.30 1stoA1 GLY 43 HA2 0.01 0.13 0.25 -0.51 4.01 3.89 1stoA1 GLY 43 HA3 0.01 0.11 0.37 -0.51 4.01 3.99 1stoA1 ARG 44 H 0.02 0.14 -0.01 -0.55 8.46 8.06 1stoA1 ARG 44 HA -0.02 0.11 0.46 -0.75 4.34 4.14 1stoA1 ARG 44 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 1stoA1 ARG 44 HB3 0.04 -0.01 0.01 -0.04 1.80 1.80 1stoA1 ARG 44 HG2 -0.01 0.03 -0.14 -0.04 1.67 1.51 1stoA1 ARG 44 HG3 -0.05 -0.04 0.05 -0.04 1.67 1.59 1stoA1 ARG 44 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 1stoA1 ARG 44 HD3 -0.02 0.04 -0.01 -0.04 3.22 3.19 1stoA1 ASP 45 H 0.09 0.09 -0.34 -0.55 8.40 7.70 1stoA1 ASP 45 HA 0.20 0.07 0.41 -0.75 4.63 4.56 1stoA1 ASP 45 HB2 0.24 -0.01 0.02 -0.04 2.71 2.92 1stoA1 ASP 45 HB3 0.58 0.05 0.12 -0.04 2.70 3.41 1stoA1 LEU 46 H 0.06 0.61 -0.18 -0.55 8.37 8.30 1stoA1 LEU 46 HA -0.00 0.03 0.46 -0.75 4.35 4.08 1stoA1 LEU 46 HB2 0.02 0.14 0.09 -0.04 1.64 1.85 1stoA1 LEU 46 HB3 -0.01 0.01 -0.23 -0.04 1.64 1.38 1stoA1 LEU 46 HG -0.01 0.03 0.01 -0.04 1.64 1.62 1stoA1 LEU 46 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.81 1stoA1 LEU 46 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.71 1stoA1 ALA 47 H -0.02 0.25 -0.29 -0.55 8.40 7.80 1stoA1 ALA 47 HA -0.03 0.07 0.59 -0.75 4.34 4.22 1stoA1 ALA 47 HB3 -0.04 -0.00 0.09 -0.04 1.41 1.42 1stoA1 LEU 48 H -0.13 0.64 0.07 -0.55 8.37 8.40 1stoA1 LEU 48 HA -0.35 0.07 0.45 -0.75 4.35 3.76 1stoA1 LEU 48 HB2 -0.34 0.20 0.19 -0.04 1.64 1.65 1stoA1 LEU 48 HB3 -0.73 -0.01 -0.09 -0.04 1.64 0.77 1stoA1 LEU 48 HG -0.55 -0.00 -0.02 -0.04 1.64 1.03 1stoA1 LEU 48 HD13 -0.41 -0.00 -0.00 -0.04 0.93 0.47 1stoA1 LEU 48 HD23 -0.19 -0.01 -0.01 -0.04 0.89 0.64 1stoA1 LEU 49 H -0.05 0.56 -0.06 -0.55 8.37 8.27 1stoA1 LEU 49 HA 0.56 -0.02 0.44 -0.75 4.35 4.57 1stoA1 LEU 49 HB2 -0.18 0.12 0.19 -0.04 1.64 1.73 1stoA1 LEU 49 HB3 -0.04 0.08 0.16 -0.04 1.64 1.79 1stoA1 LEU 49 HG -0.10 -0.00 -0.22 -0.04 1.64 1.27 1stoA1 LEU 49 HD13 0.42 -0.04 0.09 -0.04 0.93 1.37 1stoA1 LEU 49 HD23 -0.24 -0.00 -0.02 -0.04 0.89 0.59 1stoA1 GLY 50 H -0.01 0.45 -0.46 -0.55 8.43 7.86 1stoA1 GLY 50 HA2 0.03 -0.01 0.39 -0.51 4.01 3.90 1stoA1 GLY 50 HA3 -0.01 0.12 0.07 -0.51 4.01 3.69 1stoA1 ARG 51 H -0.09 0.48 -0.50 -0.55 8.46 7.80 1stoA1 ARG 51 HA -0.05 0.10 0.66 -0.75 4.34 4.29 1stoA1 ARG 51 HB2 -0.43 0.12 0.25 -0.04 1.90 1.80 1stoA1 ARG 51 HB3 -0.44 -0.07 -0.02 -0.04 1.80 1.23 1stoA1 ARG 51 HG2 -0.49 -0.02 0.04 -0.04 1.67 1.17 1stoA1 ARG 51 HG3 -0.14 0.00 -0.03 -0.04 1.67 1.47 1stoA1 ARG 51 HD2 -0.17 0.13 -0.13 -0.04 3.22 3.01 1stoA1 ARG 51 HD3 -0.34 -0.07 -0.02 -0.04 3.22 2.75 1stoA1 PHE 52 H 0.16 0.40 -0.15 -0.55 8.34 8.20 1stoA1 PHE 52 HA 0.03 0.04 0.59 -0.75 4.62 4.53 1stoA1 PHE 52 HB2 0.33 0.26 0.24 -0.04 3.15 3.94 1stoA1 PHE 52 HB3 0.15 -0.06 0.03 -0.04 3.06 3.14 1stoA1 PHE 52 HD2 0.30 -0.04 -0.08 -0.04 7.28 7.42 1stoA1 PHE 52 HE2 -0.31 -0.02 -0.06 -0.04 7.38 6.95 1stoA1 PHE 52 HZ 0.03 0.00 -0.18 -0.04 7.32 7.13 1stoA1 TYR 53 H 0.47 0.49 -0.00 -0.55 8.29 8.69 1stoA1 TYR 53 HA -0.01 0.02 0.19 -0.75 4.56 4.00 1stoA1 TYR 53 HB2 0.05 0.02 0.08 -0.04 3.06 3.18 1stoA1 TYR 53 HB3 0.01 0.02 -0.15 -0.04 2.98 2.81 1stoA1 TYR 53 HD2 0.07 0.12 -0.03 -0.04 7.15 7.27 1stoA1 TYR 53 HE2 0.10 -0.03 -0.06 -0.04 6.85 6.82 1stoA1 ALA 54 H 0.13 0.41 -0.36 -0.55 8.40 8.03 1stoA1 ALA 54 HA 0.03 0.05 0.43 -0.75 4.34 4.09 1stoA1 ALA 54 HB3 0.14 0.04 0.05 -0.04 1.41 1.60 1stoA1 GLU 55 H -0.07 0.39 -0.34 -0.55 8.60 8.04 1stoA1 GLU 55 HA -0.30 0.01 0.38 -0.75 4.29 3.62 1stoA1 GLU 55 HB2 -0.48 0.14 0.23 -0.04 2.09 1.94 1stoA1 GLU 55 HB3 -0.85 -0.09 0.06 -0.04 1.99 1.07 1stoA1 GLU 55 HG2 -0.00 -0.04 0.08 -0.04 2.34 2.34 1stoA1 GLU 55 HG3 -0.10 0.18 0.17 -0.04 2.34 2.54 1stoA1 ALA 56 H -0.27 0.56 -0.14 -0.55 8.40 8.00 1stoA1 ALA 56 HA -0.16 0.00 0.06 -0.75 4.34 3.50 1stoA1 ALA 56 HB3 -0.10 -0.01 -0.07 -0.04 1.41 1.20 1stoA1 LEU 57 H -0.14 0.24 -1.19 -0.55 8.37 6.74 1stoA1 LEU 57 HA -0.07 -0.02 0.53 -0.75 4.35 4.03 1stoA1 LEU 57 HB2 -0.04 0.16 0.11 -0.04 1.64 1.83 1stoA1 LEU 57 HB3 -0.03 0.14 0.20 -0.04 1.64 1.91 1stoA1 LEU 57 HG 0.14 0.02 -0.13 -0.04 1.64 1.63 1stoA1 LEU 57 HD13 -0.28 -0.03 -0.06 -0.04 0.93 0.52 1stoA1 LEU 57 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.70 1stoA1 VAL 58 H -0.16 0.76 0.17 -0.55 8.24 8.45 1stoA1 VAL 58 HA -0.04 0.04 0.41 -0.75 4.13 3.78 1stoA1 VAL 58 HB -0.33 -0.03 0.27 -0.04 2.12 2.00 1stoA1 VAL 58 HG13 -0.09 0.00 -0.11 -0.04 0.97 0.73 1stoA1 VAL 58 HG23 -0.48 0.01 0.03 -0.04 0.95 0.47 1stoA1 ASP 59 H -0.15 0.50 0.17 -0.55 8.40 8.38 1stoA1 ASP 59 HA -0.01 0.02 0.24 -0.75 4.63 4.14 1stoA1 ASP 59 HB2 0.02 -0.06 0.07 -0.04 2.71 2.70 1stoA1 ASP 59 HB3 -0.08 -0.01 -0.04 -0.04 2.70 2.53 1stoA1 SER 60 H -0.02 0.25 -1.35 -0.55 8.46 6.79 1stoA1 SER 60 HA 0.01 0.01 0.55 -0.75 4.49 4.31 1stoA1 SER 60 HB2 -0.01 -0.16 0.10 -0.04 3.95 3.83 1stoA1 SER 60 HB3 -0.02 0.36 0.21 -0.04 3.93 4.43 1stoA1 GLY 61 H 0.04 0.42 0.21 -0.55 8.43 8.55 1stoA1 GLY 61 HA2 0.03 0.01 0.36 -0.51 4.01 3.90 1stoA1 GLY 61 HA3 0.02 0.11 0.75 -0.51 4.01 4.38 1stoA1 ILE 62 H 0.05 -0.00 -0.23 -0.55 8.25 7.52 1stoA1 ILE 62 HA 0.06 0.05 0.38 -0.75 4.18 3.91 1stoA1 ILE 62 HB 0.09 -0.03 -0.12 -0.04 1.89 1.79 1stoA1 ILE 62 HG12 0.00 -0.04 -0.04 -0.04 1.49 1.38 1stoA1 ILE 62 HG13 0.01 0.01 -0.03 -0.04 1.21 1.16 1stoA1 ILE 62 HG23 0.07 0.04 0.02 -0.04 0.93 1.03 1stoA1 ILE 62 HD13 0.02 0.00 -0.14 -0.04 0.88 0.72 1stoA1 GLU 63 H 0.10 0.14 0.18 -0.55 8.60 8.48 1stoA1 GLU 63 HA 0.11 0.27 1.05 -0.75 4.29 4.97 1stoA1 GLU 63 HB2 -0.03 -0.01 0.06 -0.04 2.09 2.07 1stoA1 GLU 63 HB3 -0.01 0.10 0.00 -0.04 1.99 2.04 1stoA1 GLU 63 HG2 0.04 -0.02 0.08 -0.04 2.34 2.39 1stoA1 GLU 63 HG3 0.03 -0.04 0.00 -0.04 2.34 2.29 1stoA1 PHE 64 H -0.32 0.38 0.19 -0.55 8.34 8.04 1stoA1 PHE 64 HA 0.01 0.10 0.57 -0.75 4.62 4.54 1stoA1 PHE 64 HB2 0.02 0.02 -0.00 -0.04 3.15 3.15 1stoA1 PHE 64 HB3 0.01 0.04 -0.28 -0.04 3.06 2.79 1stoA1 PHE 64 HD2 0.02 -0.06 -0.46 -0.04 7.28 6.74 1stoA1 PHE 64 HE2 0.01 0.05 -0.21 -0.04 7.38 7.19 1stoA1 PHE 64 HZ 0.00 -0.00 -0.14 -0.04 7.32 7.14 1stoA1 ASP 65 H 0.17 0.99 0.39 -0.55 8.40 9.40 1stoA1 ASP 65 HA -0.09 0.23 0.98 -0.75 4.63 5.00 1stoA1 ASP 65 HB2 0.05 -0.09 0.11 -0.04 2.71 2.73 1stoA1 ASP 65 HB3 0.02 0.04 0.09 -0.04 2.70 2.81 1stoA1 LEU 66 H 0.32 0.23 0.17 -0.55 8.37 8.54 1stoA1 LEU 66 HA 0.16 0.17 0.83 -0.75 4.35 4.75 1stoA1 LEU 66 HB2 0.07 0.14 -0.27 -0.04 1.64 1.54 1stoA1 LEU 66 HB3 0.09 -0.12 -0.29 -0.04 1.64 1.28 1stoA1 LEU 66 HG 0.09 0.31 0.09 -0.04 1.64 2.09 1stoA1 LEU 66 HD13 0.01 -0.06 -0.13 -0.04 0.93 0.71 1stoA1 LEU 66 HD23 0.09 -0.07 -0.26 -0.04 0.89 0.60 1stoA1 LEU 67 H 0.17 0.44 0.20 -0.55 8.37 8.64 1stoA1 LEU 67 HA 0.12 0.26 0.91 -0.75 4.35 4.89 1stoA1 LEU 67 HB2 0.18 -0.01 0.02 -0.04 1.64 1.78 1stoA1 LEU 67 HB3 0.13 -0.05 0.06 -0.04 1.64 1.74 1stoA1 LEU 67 HG 0.28 -0.03 -0.24 -0.04 1.64 1.62 1stoA1 LEU 67 HD13 0.16 0.01 -0.19 -0.04 0.93 0.86 1stoA1 LEU 67 HD23 -0.03 0.02 -0.09 -0.04 0.89 0.74 1stoA1 PHE 68 H 0.16 0.41 0.32 -0.55 8.34 8.69 1stoA1 PHE 68 HA 0.02 0.26 0.59 -0.75 4.62 4.74 1stoA1 PHE 68 HB2 -0.02 0.08 -0.15 -0.04 3.15 3.02 1stoA1 PHE 68 HB3 -0.01 -0.08 -0.09 -0.04 3.06 2.84 1stoA1 PHE 68 HD2 -0.04 -0.03 -0.34 -0.04 7.28 6.82 1stoA1 PHE 68 HE2 -0.05 -0.07 -0.22 -0.04 7.38 7.00 1stoA1 PHE 68 HZ -0.03 -0.05 -0.07 -0.04 7.32 7.13 1stoA1 GLY 69 H -0.48 0.51 0.23 -0.55 8.43 8.15 1stoA1 GLY 69 HA2 0.01 0.27 0.92 -0.51 4.01 4.70 1stoA1 GLY 69 HA3 -0.10 -0.02 0.12 -0.51 4.01 3.50 1stoA1 PRO 70 HA 0.16 0.11 0.57 -0.51 4.44 4.77 1stoA1 PRO 70 HB2 0.09 -0.08 -0.04 -0.04 2.28 2.21 1stoA1 PRO 70 HB3 0.24 0.03 0.05 -0.04 2.02 2.30 1stoA1 PRO 70 HG2 0.10 -0.08 0.07 -0.04 2.03 2.08 1stoA1 PRO 70 HG3 0.21 0.04 0.03 -0.04 2.03 2.27 1stoA1 PRO 70 HD2 0.06 0.01 0.36 -0.04 3.68 4.07 1stoA1 PRO 70 HD3 0.18 0.39 0.46 -0.04 3.65 4.65 1stoA1 ALA 71 H -0.02 0.21 0.20 -0.55 8.40 8.25 1stoA1 ALA 71 HA -0.17 0.15 0.34 -0.75 4.34 3.91 1stoA1 ALA 71 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.35 1stoA1 TYR 72 H 0.00 -0.02 0.23 -0.55 8.29 7.95 1stoA1 TYR 72 HA -0.08 0.34 1.14 -0.75 4.56 5.21 1stoA1 TYR 72 HB2 -0.02 -0.04 0.14 -0.04 3.06 3.10 1stoA1 TYR 72 HB3 -0.05 0.04 0.07 -0.04 2.98 3.00 1stoA1 TYR 72 HD2 -0.04 -0.03 0.08 -0.04 7.15 7.11 1stoA1 TYR 72 HE2 -0.02 0.03 0.03 -0.04 6.85 6.85 1stoA1 LYS 73 H 0.08 0.00 0.19 -0.55 8.42 8.14 1stoA1 LYS 73 HA 0.05 0.14 0.23 -0.75 4.32 3.99 1stoA1 LYS 73 HB2 0.06 -0.02 0.14 -0.04 1.87 2.01 1stoA1 LYS 73 HB3 0.06 0.05 0.13 -0.04 1.79 1.99 1stoA1 LYS 73 HG2 0.06 -0.14 0.16 -0.04 1.46 1.49 1stoA1 LYS 73 HG3 0.05 0.02 -0.05 -0.04 1.46 1.44 1stoA1 LYS 73 HD2 0.06 0.04 0.06 -0.04 1.69 1.80 1stoA1 LYS 73 HD3 0.06 0.03 0.06 -0.04 1.68 1.80 1stoA1 LYS 73 HE2 0.05 -0.02 0.00 -0.04 2.99 2.99 1stoA1 LYS 73 HE3 0.05 -0.03 0.05 -0.04 2.99 3.01 1stoA1 GLY 74 H -0.01 0.16 -0.86 -0.55 8.43 7.16 1stoA1 GLY 74 HA2 0.01 0.07 0.67 -0.51 4.01 4.26 1stoA1 GLY 74 HA3 -0.01 0.13 0.25 -0.51 4.01 3.86 1stoA1 ILE 75 H -0.11 0.23 -0.17 -0.55 8.25 7.65 1stoA1 ILE 75 HA -0.16 0.01 0.32 -0.75 4.18 3.59 1stoA1 ILE 75 HB -0.21 0.08 0.09 -0.04 1.89 1.81 1stoA1 ILE 75 HG12 -0.53 -0.02 -0.04 -0.04 1.49 0.85 1stoA1 ILE 75 HG13 -0.22 -0.07 -0.06 -0.04 1.21 0.81 1stoA1 ILE 75 HG23 -0.75 -0.00 -0.06 -0.04 0.93 0.08 1stoA1 ILE 75 HD13 -0.39 0.05 0.10 -0.04 0.88 0.60 1stoA1 PRO 76 HA -0.05 0.08 0.43 -0.51 4.44 4.39 1stoA1 PRO 76 HB2 -0.01 0.05 -0.12 -0.04 2.28 2.15 1stoA1 PRO 76 HB3 -0.02 0.03 0.05 -0.04 2.02 2.04 1stoA1 PRO 76 HG2 0.00 0.05 -0.02 -0.04 2.03 2.01 1stoA1 PRO 76 HG3 -0.02 0.05 0.01 -0.04 2.03 2.02 1stoA1 PRO 76 HD2 -0.03 0.24 0.02 -0.04 3.68 3.88 1stoA1 PRO 76 HD3 -0.06 0.12 0.05 -0.04 3.65 3.71 1stoA1 ILE 77 H -0.05 0.30 -0.53 -0.55 8.25 7.41 1stoA1 ILE 77 HA -0.15 0.13 0.61 -0.75 4.18 4.02 1stoA1 ILE 77 HB -0.10 0.12 -0.00 -0.04 1.89 1.87 1stoA1 ILE 77 HG12 -0.12 -0.02 -0.12 -0.04 1.49 1.19 1stoA1 ILE 77 HG13 -0.04 0.05 -0.08 -0.04 1.21 1.10 1stoA1 ILE 77 HG23 -0.60 -0.01 -0.26 -0.04 0.93 0.02 1stoA1 ILE 77 HD13 0.01 -0.02 -0.14 -0.04 0.88 0.70 1stoA1 ALA 78 H -0.03 0.76 0.10 -0.55 8.40 8.68 1stoA1 ALA 78 HA 0.02 0.03 0.51 -0.75 4.34 4.15 1stoA1 ALA 78 HB3 0.08 0.02 -0.07 -0.04 1.41 1.39 1stoA1 THR 79 H 0.00 0.53 -0.29 -0.55 8.28 7.97 1stoA1 THR 79 HA -0.07 0.03 0.33 -0.75 4.39 3.92 1stoA1 THR 79 HB -0.05 0.01 0.08 -0.04 4.32 4.32 1stoA1 THR 79 HG23 -0.14 -0.01 -0.02 -0.04 1.22 1.00 1stoA1 THR 80 H -0.05 0.36 -0.22 -0.55 8.28 7.82 1stoA1 THR 80 HA -0.03 0.00 0.34 -0.75 4.39 3.95 1stoA1 THR 80 HB -0.04 -0.01 0.12 -0.04 4.32 4.35 1stoA1 THR 80 HG23 -0.09 0.04 0.19 -0.04 1.22 1.32 1stoA1 THR 81 H -0.05 0.73 -0.07 -0.55 8.28 8.33 1stoA1 THR 81 HA 0.05 0.04 0.44 -0.75 4.39 4.16 1stoA1 THR 81 HB 0.01 0.09 0.11 -0.04 4.32 4.50 1stoA1 THR 81 HG23 0.09 -0.01 -0.26 -0.04 1.22 1.00 1stoA1 ALA 82 H 0.02 0.46 -0.43 -0.55 8.40 7.91 1stoA1 ALA 82 HA 0.08 0.01 0.35 -0.75 4.34 4.02 1stoA1 ALA 82 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1stoA1 VAL 83 H -0.01 0.40 -0.07 -0.55 8.24 8.01 1stoA1 VAL 83 HA -0.02 0.10 0.47 -0.75 4.13 3.92 1stoA1 VAL 83 HB -0.05 -0.01 0.09 -0.04 2.12 2.10 1stoA1 VAL 83 HG13 -0.05 0.02 0.04 -0.04 0.97 0.94 1stoA1 VAL 83 HG23 -0.05 -0.02 -0.09 -0.04 0.95 0.76 1stoA1 ALA 84 H 0.04 0.78 0.05 -0.55 8.40 8.73 1stoA1 ALA 84 HA 0.24 -0.01 0.38 -0.75 4.34 4.20 1stoA1 ALA 84 HB3 0.12 -0.01 0.06 -0.04 1.41 1.54 1stoA1 LEU 85 H 0.12 0.61 -0.14 -0.55 8.37 8.41 1stoA1 LEU 85 HA 0.31 -0.08 0.43 -0.75 4.35 4.25 1stoA1 LEU 85 HB2 0.12 0.37 0.22 -0.04 1.64 2.32 1stoA1 LEU 85 HB3 0.10 0.15 -0.01 -0.04 1.64 1.84 1stoA1 LEU 85 HG 0.13 -0.04 0.00 -0.04 1.64 1.69 1stoA1 LEU 85 HD13 0.11 -0.02 0.04 -0.04 0.93 1.03 1stoA1 LEU 85 HD23 0.24 -0.01 -0.12 -0.04 0.89 0.96 1stoA1 ALA 86 H 0.02 0.30 -0.35 -0.55 8.40 7.82 1stoA1 ALA 86 HA 0.01 0.13 0.93 -0.75 4.34 4.65 1stoA1 ALA 86 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.46 1stoA1 GLU 87 H -0.11 0.63 0.18 -0.55 8.60 8.76 1stoA1 GLU 87 HA -0.19 0.06 0.51 -0.75 4.29 3.92 1stoA1 GLU 87 HB2 -0.64 0.03 0.13 -0.04 2.09 1.57 1stoA1 GLU 87 HB3 -0.64 -0.06 -0.01 -0.04 1.99 1.23 1stoA1 GLU 87 HG2 -0.14 0.05 0.12 -0.04 2.34 2.34 1stoA1 GLU 87 HG3 -0.18 -0.08 -0.02 -0.04 2.34 2.02 1stoA1 HIS 88 H -0.11 0.51 -0.02 -0.55 8.41 8.24 1stoA1 HIS 88 HA -0.19 0.17 0.86 -0.75 4.63 4.72 1stoA1 HIS 88 HB2 -0.23 0.30 0.14 -0.04 3.26 3.43 1stoA1 HIS 88 HB3 -0.50 -0.06 -0.01 -0.04 3.20 2.59 1stoA1 HIS 88 HD2 -0.13 0.04 -0.02 -0.04 6.97 6.82 1stoA1 HIS 88 HE1 -0.08 -0.03 -0.04 -0.04 7.75 7.54 1stoA1 HIS 89 H -0.02 0.18 -0.07 -0.55 8.41 7.96 1stoA1 HIS 89 HA 0.03 0.18 0.84 -0.75 4.63 4.92 1stoA1 HIS 89 HB2 0.03 0.06 0.08 -0.04 3.26 3.39 1stoA1 HIS 89 HB3 0.02 0.00 0.11 -0.04 3.20 3.29 1stoA1 HIS 89 HD2 0.05 -0.00 -0.19 -0.04 6.97 6.79 1stoA1 HIS 89 HE1 -0.05 -0.04 -0.07 -0.04 7.75 7.56 1stoA1 ASP 90 H -0.01 0.09 -0.26 -0.55 8.40 7.68 1stoA1 ASP 90 HA -0.00 0.13 0.31 -0.75 4.63 4.31 1stoA1 ASP 90 HB2 0.02 0.14 -0.26 -0.04 2.71 2.57 1stoA1 ASP 90 HB3 0.00 -0.07 0.23 -0.04 2.70 2.81 1stoA1 LYS 91 H 0.08 0.64 -0.05 -0.55 8.42 8.53 1stoA1 LYS 91 HA 0.01 0.12 0.85 -0.75 4.32 4.54 1stoA1 LYS 91 HB2 0.09 0.01 0.10 -0.04 1.87 2.03 1stoA1 LYS 91 HB3 0.03 -0.05 -0.12 -0.04 1.79 1.61 1stoA1 LYS 91 HG2 0.01 0.08 -0.11 -0.04 1.46 1.40 1stoA1 LYS 91 HG3 0.04 -0.04 -0.05 -0.04 1.46 1.37 1stoA1 LYS 91 HD2 -0.07 -0.02 -0.04 -0.04 1.69 1.52 1stoA1 LYS 91 HD3 -0.10 -0.02 -0.08 -0.04 1.68 1.44 1stoA1 LYS 91 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.89 1stoA1 LYS 91 HE3 -0.17 -0.01 0.00 -0.04 2.99 2.77 1stoA1 ASP 92 H -0.00 0.23 0.10 -0.55 8.40 8.18 1stoA1 ASP 92 HA 0.02 0.16 0.94 -0.75 4.63 5.00 1stoA1 ASP 92 HB2 -0.00 0.03 -0.01 -0.04 2.71 2.69 1stoA1 ASP 92 HB3 -0.00 -0.02 0.14 -0.04 2.70 2.78 1stoA1 LEU 93 H 0.05 0.26 0.08 -0.55 8.37 8.21 1stoA1 LEU 93 HA 0.03 0.28 0.90 -0.75 4.35 4.80 1stoA1 LEU 93 HB2 0.11 -0.04 -0.15 -0.04 1.64 1.52 1stoA1 LEU 93 HB3 0.13 -0.01 -0.12 -0.04 1.64 1.59 1stoA1 LEU 93 HG -0.05 0.16 -0.23 -0.04 1.64 1.49 1stoA1 LEU 93 HD13 -0.01 -0.02 -0.23 -0.04 0.93 0.63 1stoA1 LEU 93 HD23 -0.07 0.06 -0.23 -0.04 0.89 0.61 1stoA1 PRO 94 HA 0.15 0.10 0.93 -0.51 4.44 5.11 1stoA1 PRO 94 HB2 0.03 -0.05 0.07 -0.04 2.28 2.29 1stoA1 PRO 94 HB3 0.05 0.02 0.11 -0.04 2.02 2.16 1stoA1 PRO 94 HG2 0.03 0.09 0.17 -0.04 2.03 2.28 1stoA1 PRO 94 HG3 0.03 0.04 0.04 -0.04 2.03 2.09 1stoA1 PRO 94 HD2 0.04 0.33 0.34 -0.04 3.68 4.35 1stoA1 PRO 94 HD3 0.03 0.21 -0.05 -0.04 3.65 3.80 1stoA1 TYR 95 H 0.44 0.20 0.28 -0.55 8.29 8.65 1stoA1 TYR 95 HA 0.04 0.19 0.99 -0.75 4.56 5.03 1stoA1 TYR 95 HB2 0.05 0.00 -0.03 -0.04 3.06 3.05 1stoA1 TYR 95 HB3 0.04 0.04 0.03 -0.04 2.98 3.06 1stoA1 TYR 95 HD2 0.08 -0.04 0.00 -0.04 7.15 7.15 1stoA1 TYR 95 HE2 0.34 -0.01 -0.03 -0.04 6.85 7.10 1stoA1 CYS 96 H -0.16 0.43 0.19 -0.55 8.50 8.41 1stoA1 CYS 96 HA -1.28 0.21 0.15 -0.75 4.58 2.91 1stoA1 CYS 96 HB2 -0.55 0.05 -0.39 -0.04 2.97 2.04 1stoA1 CYS 96 HB3 -0.35 -0.09 -0.26 -0.04 2.97 2.23 1stoA1 PHE 97 H -0.82 0.49 0.26 -0.55 8.34 7.72 1stoA1 PHE 97 HA -0.77 0.09 0.65 -0.75 4.62 3.83 1stoA1 PHE 97 HB2 -0.29 0.03 0.14 -0.04 3.15 3.00 1stoA1 PHE 97 HB3 -0.29 -0.04 -0.03 -0.04 3.06 2.66 1stoA1 PHE 97 HD2 -0.07 0.00 -0.29 -0.04 7.28 6.89 1stoA1 PHE 97 HE2 0.24 -0.01 -0.09 -0.04 7.38 7.48 1stoA1 PHE 97 HZ 0.08 -0.02 -0.07 -0.04 7.32 7.26 1stoA1 ASN 98 H -0.10 0.20 0.22 -0.55 8.53 8.31 1stoA1 ASN 98 HA -0.01 0.32 0.83 -0.75 4.76 5.15 1stoA1 ASN 98 HB2 0.10 0.22 -0.00 -0.04 2.88 3.16 1stoA1 ASN 98 HB3 0.14 -0.11 0.01 -0.04 2.79 2.79 1stoA1 ASN 98 HD21 0.03 -0.13 -0.27 -0.04 7.03 6.62 1stoA1 ASN 98 HD22 0.06 0.16 -0.31 -0.04 7.74 7.61 1stoA1 ARG 99 H 0.02 0.62 0.03 -0.55 8.46 8.57 1stoA1 ARG 99 HA -0.00 -0.03 0.63 -0.75 4.34 4.18 1stoA1 ARG 99 HB2 0.03 0.25 0.20 -0.04 1.90 2.34 1stoA1 ARG 99 HB3 0.02 0.21 0.21 -0.04 1.80 2.20 1stoA1 ARG 99 HG2 0.03 -0.06 -0.23 -0.04 1.67 1.37 1stoA1 ARG 99 HG3 0.05 -0.07 -0.02 -0.04 1.67 1.59 1stoA1 ARG 99 HD2 0.03 0.06 0.01 -0.04 3.22 3.28 1stoA1 ARG 99 HD3 0.04 -0.07 -0.06 -0.04 3.22 3.09 1stoA1 LYS 100 H -0.14 0.17 0.10 -0.55 8.42 8.00 1stoA1 LYS 100 HA -0.02 0.11 0.51 -0.75 4.32 4.17 1stoA1 LYS 100 HB2 -0.23 -0.01 0.13 -0.04 1.87 1.72 1stoA1 LYS 100 HB3 -0.08 -0.01 0.26 -0.04 1.79 1.93 1stoA1 LYS 100 HG2 0.00 0.05 -0.05 -0.04 1.46 1.42 1stoA1 LYS 100 HG3 -0.03 -0.02 -0.00 -0.04 1.46 1.36 1stoA1 LYS 100 HD2 -0.07 -0.06 0.02 -0.04 1.69 1.54 1stoA1 LYS 100 HD3 0.04 0.03 0.02 -0.04 1.68 1.73 1stoA1 LYS 100 HE2 0.04 -0.02 0.01 -0.04 2.99 2.98 1stoA1 LYS 100 HE3 0.02 0.06 -0.01 -0.04 2.99 3.02 1stoA1 ALA 101 H 0.02 0.66 0.08 -0.55 8.40 8.62 1stoA1 ALA 101 HA 0.04 0.04 0.90 -0.75 4.34 4.57 1stoA1 ALA 101 HB3 0.03 0.03 -0.11 -0.04 1.41 1.32 1stoA1 ALA 102 H 0.03 0.13 0.09 -0.55 8.40 8.10 1stoA1 ALA 102 HA 0.02 0.13 0.25 -0.75 4.34 3.98 1stoA1 ALA 102 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1stoA1 GLY 108 HA2 0.03 -0.11 0.28 -0.51 4.01 3.70 1stoA1 GLY 108 HA3 0.03 -0.07 0.29 -0.51 4.01 3.75 1stoA1 GLY 109 H 0.06 0.09 0.10 -0.55 8.43 8.13 1stoA1 GLY 109 HA2 0.11 -0.04 0.29 -0.51 4.01 3.86 1stoA1 GLY 109 HA3 0.16 0.04 0.27 -0.51 4.01 3.97 1stoA1 SER 110 H 0.06 0.00 -0.37 -0.55 8.46 7.60 1stoA1 SER 110 HA 0.02 -0.02 0.40 -0.75 4.49 4.14 1stoA1 SER 110 HB2 0.03 0.41 0.13 -0.04 3.95 4.47 1stoA1 SER 110 HB3 0.02 -0.11 0.24 -0.04 3.93 4.04 1stoA1 LEU 111 H -0.01 0.00 0.00 -0.55 8.37 7.82 1stoA1 LEU 111 HA -0.11 0.13 1.04 -0.75 4.35 4.66 1stoA1 LEU 111 HB2 -0.16 0.06 -0.16 -0.04 1.64 1.35 1stoA1 LEU 111 HB3 -0.19 -0.05 -0.00 -0.04 1.64 1.35 1stoA1 LEU 111 HG -0.07 0.09 -0.06 -0.04 1.64 1.56 1stoA1 LEU 111 HD13 -0.23 0.01 -0.08 -0.04 0.93 0.59 1stoA1 LEU 111 HD23 -0.14 -0.04 -0.17 -0.04 0.89 0.50 1stoA1 VAL 112 H -0.45 0.98 0.41 -0.55 8.24 8.64 1stoA1 VAL 112 HA -0.34 0.13 0.86 -0.75 4.13 4.03 1stoA1 VAL 112 HB -2.30 -0.13 0.11 -0.04 2.12 -0.25 1stoA1 VAL 112 HG13 -0.13 -0.01 -0.08 -0.04 0.97 0.71 1stoA1 VAL 112 HG23 0.02 0.04 -0.19 -0.04 0.95 0.78 1stoA1 GLY 113 H -0.31 0.31 0.18 -0.55 8.43 8.07 1stoA1 GLY 113 HA2 -0.30 -0.02 0.36 -0.51 4.01 3.54 1stoA1 GLY 113 HA3 -0.82 0.18 1.05 -0.51 4.01 3.91 1stoA1 SER 114 H -0.29 0.51 0.20 -0.55 8.46 8.33 1stoA1 SER 114 HA -0.09 0.16 0.26 -0.75 4.49 4.06 1stoA1 SER 114 HB2 -0.04 0.01 0.07 -0.04 3.95 3.95 1stoA1 SER 114 HB3 -0.03 0.00 0.14 -0.04 3.93 4.00 1stoA1 ALA 115 H -0.04 0.08 0.08 -0.55 8.40 7.97 1stoA1 ALA 115 HA -0.04 0.08 0.24 -0.75 4.34 3.87 1stoA1 ALA 115 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.33 1stoA1 LEU 116 H -0.04 0.03 -0.22 -0.55 8.37 7.58 1stoA1 LEU 116 HA -0.03 -0.03 0.15 -0.75 4.35 3.69 1stoA1 LEU 116 HB2 -0.21 0.18 0.13 -0.04 1.64 1.70 1stoA1 LEU 116 HB3 -0.17 0.06 0.19 -0.04 1.64 1.69 1stoA1 LEU 116 HG -0.14 -0.01 -0.15 -0.04 1.64 1.30 1stoA1 LEU 116 HD13 -0.41 -0.01 -0.17 -0.04 0.93 0.30 1stoA1 LEU 116 HD23 0.06 -0.02 -0.14 -0.04 0.89 0.75 1stoA1 GLN 117 H -0.00 0.04 -0.03 -0.55 8.47 7.93 1stoA1 GLN 117 HA 0.01 0.37 0.73 -0.75 4.36 4.72 1stoA1 GLN 117 HB2 0.00 -0.09 -0.11 -0.04 2.15 1.91 1stoA1 GLN 117 HB3 0.01 -0.05 -0.00 -0.04 2.02 1.93 1stoA1 GLN 117 HG2 0.01 -0.06 0.06 -0.04 2.40 2.37 1stoA1 GLN 117 HG3 0.02 0.25 0.13 -0.04 2.39 2.74 1stoA1 GLN 117 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.87 1stoA1 GLN 117 HE22 0.02 0.16 -0.06 -0.04 7.69 7.76 1stoA1 GLY 118 H 0.01 0.32 0.18 -0.55 8.43 8.40 1stoA1 GLY 118 HA2 0.01 0.05 0.29 -0.51 4.01 3.86 1stoA1 GLY 118 HA3 0.02 0.07 0.46 -0.51 4.01 4.05 1stoA1 ARG 119 H 0.03 0.16 0.12 -0.55 8.46 8.22 1stoA1 ARG 119 HA 0.04 0.19 0.51 -0.75 4.34 4.32 1stoA1 ARG 119 HB2 0.07 -0.11 0.18 -0.04 1.90 1.99 1stoA1 ARG 119 HB3 0.09 0.11 0.01 -0.04 1.80 1.96 1stoA1 ARG 119 HG2 0.04 0.08 -0.10 -0.04 1.67 1.65 1stoA1 ARG 119 HG3 0.03 -0.09 -0.10 -0.04 1.67 1.47 1stoA1 ARG 119 HD2 0.04 0.09 -0.10 -0.04 3.22 3.20 1stoA1 ARG 119 HD3 0.02 0.02 -0.06 -0.04 3.22 3.16 1stoA1 VAL 120 H 0.02 0.71 0.20 -0.55 8.24 8.62 1stoA1 VAL 120 HA 0.09 0.11 0.32 -0.75 4.13 3.90 1stoA1 VAL 120 HB -0.04 0.06 0.11 -0.04 2.12 2.21 1stoA1 VAL 120 HG13 -0.03 -0.04 -0.56 -0.04 0.97 0.30 1stoA1 VAL 120 HG23 -0.00 0.02 -0.20 -0.04 0.95 0.73 1stoA1 MET 121 H 0.11 1.04 0.37 -0.55 8.47 9.45 1stoA1 MET 121 HA -0.06 0.05 1.13 -0.75 4.52 4.89 1stoA1 MET 121 HB2 -0.44 0.00 -0.07 -0.04 2.15 1.60 1stoA1 MET 121 HB3 -0.37 0.04 0.08 -0.04 2.03 1.74 1stoA1 MET 121 HG2 -0.50 -0.05 -0.18 -0.04 2.63 1.86 1stoA1 MET 121 HG3 -0.15 0.12 -0.63 -0.04 2.56 1.85 1stoA1 MET 121 HE3 -0.55 0.02 -0.22 -0.04 2.10 1.31 1stoA1 LEU 122 H -0.04 0.48 0.25 -0.55 8.37 8.50 1stoA1 LEU 122 HA 0.15 0.24 0.85 -0.75 4.35 4.83 1stoA1 LEU 122 HB2 -0.10 0.01 0.03 -0.04 1.64 1.55 1stoA1 LEU 122 HB3 -0.04 0.10 0.23 -0.04 1.64 1.88 1stoA1 LEU 122 HG 0.18 0.09 0.06 -0.04 1.64 1.93 1stoA1 LEU 122 HD13 -0.17 -0.03 -0.09 -0.04 0.93 0.60 1stoA1 LEU 122 HD23 0.04 0.00 -0.23 -0.04 0.89 0.66 1stoA1 VAL 123 H 0.15 0.47 0.38 -0.55 8.24 8.69 1stoA1 VAL 123 HA 0.10 0.17 0.99 -0.75 4.13 4.63 1stoA1 VAL 123 HB 0.09 0.05 0.03 -0.04 2.12 2.25 1stoA1 VAL 123 HG13 0.11 -0.01 -0.29 -0.04 0.97 0.74 1stoA1 VAL 123 HG23 0.07 0.01 -0.25 -0.04 0.95 0.74 1stoA1 ASP 124 H 0.20 0.51 0.26 -0.55 8.40 8.83 1stoA1 ASP 124 HA 0.10 0.18 0.66 -0.75 4.63 4.82 1stoA1 ASP 124 HB2 0.08 0.08 -0.32 -0.04 2.71 2.50 1stoA1 ASP 124 HB3 0.07 -0.08 -0.05 -0.04 2.70 2.60 1stoA1 ASP 125 H 0.11 0.04 0.14 -0.55 8.40 8.13 1stoA1 ASP 125 HA 0.29 0.34 1.26 -0.75 4.63 5.77 1stoA1 ASP 125 HB2 0.26 -0.04 0.04 -0.04 2.71 2.93 1stoA1 ASP 125 HB3 0.19 0.15 -0.00 -0.04 2.70 2.99 1stoA1 VAL 126 H 0.07 0.12 0.10 -0.55 8.24 7.98 1stoA1 VAL 126 HA -0.03 0.07 0.64 -0.75 4.13 4.06 1stoA1 VAL 126 HB 0.07 -0.07 -0.13 -0.04 2.12 1.95 1stoA1 VAL 126 HG13 -0.05 0.01 -0.19 -0.04 0.97 0.70 1stoA1 VAL 126 HG23 -0.07 0.15 0.10 -0.04 0.95 1.08 1stoA1 ILE 127 H -0.02 0.22 0.11 -0.55 8.25 8.01 1stoA1 ILE 127 HA 0.00 0.14 0.98 -0.75 4.18 4.56 1stoA1 ILE 127 HB -0.01 0.02 -0.00 -0.04 1.89 1.86 1stoA1 ILE 127 HG12 -0.00 0.04 -0.10 -0.04 1.49 1.38 1stoA1 ILE 127 HG13 0.01 -0.03 -0.17 -0.04 1.21 0.97 1stoA1 ILE 127 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.63 1stoA1 ILE 127 HD13 -0.01 0.02 -0.11 -0.04 0.88 0.74 1stoA1 THR 128 H 0.00 0.03 0.17 -0.55 8.28 7.94 1stoA1 THR 128 HA -0.01 0.23 1.06 -0.75 4.39 4.92 1stoA1 THR 128 HB -0.01 0.05 0.06 -0.04 4.32 4.38 1stoA1 THR 128 HG23 -0.05 0.02 -0.22 -0.04 1.22 0.93 1stoA1 ALA 129 H 0.01 0.04 0.14 -0.55 8.40 8.05 1stoA1 ALA 129 HA 0.02 0.42 0.99 -0.75 4.34 5.01 1stoA1 ALA 129 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 1stoA1 GLY 130 H 0.02 0.18 -0.39 -0.55 8.43 7.70 1stoA1 GLY 130 HA2 0.03 -0.03 0.20 -0.51 4.01 3.71 1stoA1 GLY 130 HA3 0.04 0.12 0.30 -0.51 4.01 3.95 1stoA1 THR 131 H 0.02 -0.16 -0.32 -0.55 8.28 7.26 1stoA1 THR 131 HA 0.02 0.33 0.29 -0.75 4.39 4.27 1stoA1 THR 131 HB 0.02 -0.30 0.23 -0.04 4.32 4.23 1stoA1 THR 131 HG23 0.02 0.12 0.08 -0.04 1.22 1.40 1stoA1 ALA 132 H 0.01 0.19 0.12 -0.55 8.40 8.18 1stoA1 ALA 132 HA 0.01 0.16 0.34 -0.75 4.34 4.09 1stoA1 ALA 132 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 1stoA1 ILE 133 H -0.03 0.01 -0.80 -0.55 8.25 6.88 1stoA1 ILE 133 HA -0.13 0.05 0.35 -0.75 4.18 3.70 1stoA1 ILE 133 HB -0.12 0.17 -0.09 -0.04 1.89 1.81 1stoA1 ILE 133 HG12 -0.06 0.07 -0.10 -0.04 1.49 1.36 1stoA1 ILE 133 HG13 -0.03 -0.14 -0.11 -0.04 1.21 0.89 1stoA1 ILE 133 HG23 -0.32 0.03 -0.15 -0.04 0.93 0.46 1stoA1 ILE 133 HD13 -0.01 -0.02 -0.16 -0.04 0.88 0.65 1stoA1 ARG 134 H -0.06 0.95 0.04 -0.55 8.46 8.83 1stoA1 ARG 134 HA -0.17 0.11 0.39 -0.75 4.34 3.92 1stoA1 ARG 134 HB2 0.07 -0.00 0.01 -0.04 1.90 1.93 1stoA1 ARG 134 HB3 0.24 0.04 0.08 -0.04 1.80 2.12 1stoA1 ARG 134 HG2 0.03 0.41 0.20 -0.04 1.67 2.27 1stoA1 ARG 134 HG3 0.10 0.02 0.08 -0.04 1.67 1.83 1stoA1 ARG 134 HD2 0.36 -0.01 -0.08 -0.04 3.22 3.45 1stoA1 ARG 134 HD3 0.01 -0.24 -0.12 -0.04 3.22 2.83 1stoA1 GLU 135 H -0.05 0.37 -0.78 -0.55 8.60 7.60 1stoA1 GLU 135 HA 0.00 0.20 0.79 -0.75 4.29 4.52 1stoA1 GLU 135 HB2 0.01 0.03 0.06 -0.04 2.09 2.14 1stoA1 GLU 135 HB3 0.00 -0.05 0.25 -0.04 1.99 2.15 1stoA1 GLU 135 HG2 0.03 0.00 -0.23 -0.04 2.34 2.11 1stoA1 GLU 135 HG3 0.02 0.03 -0.06 -0.04 2.34 2.30 1stoA1 SER 136 H -0.04 1.26 0.41 -0.55 8.46 9.54 1stoA1 SER 136 HA -0.02 0.03 0.32 -0.75 4.49 4.07 1stoA1 SER 136 HB2 -0.14 0.02 0.15 -0.04 3.95 3.93 1stoA1 SER 136 HB3 -0.05 -0.00 0.01 -0.04 3.93 3.85 1stoA1 MET 137 H -0.20 1.01 -0.01 -0.55 8.47 8.72 1stoA1 MET 137 HA -0.24 0.01 0.38 -0.75 4.52 3.91 1stoA1 MET 137 HB2 -0.29 -0.05 0.00 -0.04 2.15 1.78 1stoA1 MET 137 HB3 -0.42 0.07 0.08 -0.04 2.03 1.72 1stoA1 MET 137 HG2 -1.41 -0.07 -0.11 -0.04 2.63 1.00 1stoA1 MET 137 HG3 -0.31 0.04 -0.16 -0.04 2.56 2.09 1stoA1 MET 137 HE3 0.10 -0.01 -0.01 -0.04 2.10 2.14 1stoA1 GLU 138 H -0.07 0.15 -0.89 -0.55 8.60 7.24 1stoA1 GLU 138 HA 0.01 0.07 0.32 -0.75 4.29 3.93 1stoA1 GLU 138 HB2 -0.00 0.20 0.16 -0.04 2.09 2.41 1stoA1 GLU 138 HB3 0.02 -0.03 0.00 -0.04 1.99 1.93 1stoA1 GLU 138 HG2 0.04 -0.03 -0.00 -0.04 2.34 2.30 1stoA1 GLU 138 HG3 0.02 0.14 0.13 -0.04 2.34 2.59 1stoA1 ILE 139 H 0.00 0.40 -0.02 -0.55 8.25 8.08 1stoA1 ILE 139 HA 0.17 0.02 0.30 -0.75 4.18 3.91 1stoA1 ILE 139 HB -0.10 0.11 0.10 -0.04 1.89 1.96 1stoA1 ILE 139 HG12 0.04 0.13 0.05 -0.04 1.49 1.67 1stoA1 ILE 139 HG13 0.14 -0.05 -0.02 -0.04 1.21 1.24 1stoA1 ILE 139 HG23 0.05 -0.00 -0.28 -0.04 0.93 0.66 1stoA1 ILE 139 HD13 0.13 -0.02 0.01 -0.04 0.88 0.96 1stoA1 ILE 140 H -0.17 0.35 -0.18 -0.55 8.25 7.69 1stoA1 ILE 140 HA -0.09 0.05 0.35 -0.75 4.18 3.73 1stoA1 ILE 140 HB -0.16 0.01 -0.03 -0.04 1.89 1.67 1stoA1 ILE 140 HG12 -0.37 -0.03 -0.13 -0.04 1.49 0.92 1stoA1 ILE 140 HG13 -0.49 -0.03 -0.06 -0.04 1.21 0.59 1stoA1 ILE 140 HG23 -0.08 0.04 -0.37 -0.04 0.93 0.48 1stoA1 ILE 140 HD13 -0.58 0.08 -0.14 -0.04 0.88 0.19 1stoA1 GLN 141 H -0.03 0.49 -0.20 -0.55 8.47 8.19 1stoA1 GLN 141 HA 0.02 0.13 0.72 -0.75 4.36 4.48 1stoA1 GLN 141 HB2 0.02 0.27 0.20 -0.04 2.15 2.60 1stoA1 GLN 141 HB3 0.03 -0.03 0.02 -0.04 2.02 2.00 1stoA1 GLN 141 HG2 0.03 -0.05 0.09 -0.04 2.40 2.44 1stoA1 GLN 141 HG3 0.02 0.04 0.14 -0.04 2.39 2.54 1stoA1 GLN 141 HE21 0.08 0.01 0.03 -0.04 6.97 7.04 1stoA1 GLN 141 HE22 0.03 -0.02 0.05 -0.04 7.69 7.71 1stoA1 ALA 142 H 0.08 0.30 -0.53 -0.55 8.40 7.71 1stoA1 ALA 142 HA -0.01 0.04 0.67 -0.75 4.34 4.29 1stoA1 ALA 142 HB3 -0.01 -0.04 0.04 -0.04 1.41 1.36 1stoA1 HIS 143 H 0.14 0.24 -0.44 -0.55 8.41 7.80 1stoA1 HIS 143 HA -0.00 0.15 0.93 -0.75 4.63 4.95 1stoA1 HIS 143 HB2 -0.01 0.06 -0.02 -0.04 3.26 3.25 1stoA1 HIS 143 HB3 -0.00 0.04 0.18 -0.04 3.20 3.38 1stoA1 HIS 143 HD2 -0.00 0.02 0.03 -0.04 6.97 6.97 1stoA1 HIS 143 HE1 0.01 -0.16 -0.05 -0.04 7.75 7.51 1stoA1 GLY 144 H 0.05 0.16 -0.13 -0.55 8.43 7.97 1stoA1 GLY 144 HA2 0.03 -0.00 0.31 -0.51 4.01 3.83 1stoA1 GLY 144 HA3 0.03 -0.00 0.22 -0.51 4.01 3.75 1stoA1 ALA 145 H 0.03 0.42 0.14 -0.55 8.40 8.45 1stoA1 ALA 145 HA 0.02 -0.11 0.65 -0.75 4.34 4.14 1stoA1 ALA 145 HB3 0.00 0.10 -0.20 -0.04 1.41 1.27 1stoA1 THR 146 H 0.01 0.13 0.06 -0.55 8.28 7.94 1stoA1 THR 146 HA 0.01 0.21 0.98 -0.75 4.39 4.84 1stoA1 THR 146 HB 0.02 0.02 0.13 -0.04 4.32 4.45 1stoA1 THR 146 HG23 0.01 0.00 -0.02 -0.04 1.22 1.18 1stoA1 LEU 147 H 0.01 0.24 0.14 -0.55 8.37 8.22 1stoA1 LEU 147 HA -0.02 0.13 0.93 -0.75 4.35 4.63 1stoA1 LEU 147 HB2 -0.01 0.04 0.06 -0.04 1.64 1.69 1stoA1 LEU 147 HB3 -0.00 0.04 -0.06 -0.04 1.64 1.57 1stoA1 LEU 147 HG -0.08 -0.05 -0.03 -0.04 1.64 1.44 1stoA1 LEU 147 HD13 -0.10 0.04 0.01 -0.04 0.93 0.83 1stoA1 LEU 147 HD23 -0.15 -0.01 -0.07 -0.04 0.89 0.62 1stoA1 ALA 148 H 0.01 0.60 0.30 -0.55 8.40 8.76 1stoA1 ALA 148 HA 0.03 0.18 0.93 -0.75 4.34 4.73 1stoA1 ALA 148 HB3 0.08 -0.00 0.01 -0.04 1.41 1.46 1stoA1 GLY 149 H -0.03 0.20 0.31 -0.55 8.43 8.36 1stoA1 GLY 149 HA2 -0.02 -0.04 0.36 -0.51 4.01 3.80 1stoA1 GLY 149 HA3 -0.03 0.18 0.52 -0.51 4.01 4.17 1stoA1 VAL 150 H -0.04 0.49 0.33 -0.55 8.24 8.47 1stoA1 VAL 150 HA -0.04 0.24 0.75 -0.75 4.13 4.33 1stoA1 VAL 150 HB -0.03 -0.06 0.02 -0.04 2.12 2.01 1stoA1 VAL 150 HG13 -0.01 -0.02 -0.28 -0.04 0.97 0.62 1stoA1 VAL 150 HG23 -0.05 -0.00 -0.32 -0.04 0.95 0.54 1stoA1 LEU 151 H -0.02 0.57 0.22 -0.55 8.37 8.59 1stoA1 LEU 151 HA -0.10 0.13 0.66 -0.75 4.35 4.29 1stoA1 LEU 151 HB2 -0.11 0.04 -0.05 -0.04 1.64 1.49 1stoA1 LEU 151 HB3 -0.01 0.11 0.25 -0.04 1.64 1.95 1stoA1 LEU 151 HG 0.06 -0.09 -0.17 -0.04 1.64 1.39 1stoA1 LEU 151 HD13 -0.27 0.01 -0.11 -0.04 0.93 0.52 1stoA1 LEU 151 HD23 -0.00 0.02 -0.12 -0.04 0.89 0.75 1stoA1 ILE 152 H -0.16 0.35 0.10 -0.55 8.25 7.98 1stoA1 ILE 152 HA -0.01 0.24 0.54 -0.75 4.18 4.19 1stoA1 ILE 152 HB -0.05 -0.14 -0.13 -0.04 1.89 1.53 1stoA1 ILE 152 HG12 -0.08 0.34 -0.12 -0.04 1.49 1.58 1stoA1 ILE 152 HG13 -0.13 -0.06 -0.30 -0.04 1.21 0.68 1stoA1 ILE 152 HG23 -0.01 -0.03 -0.47 -0.04 0.93 0.38 1stoA1 ILE 152 HD13 -0.07 -0.02 -0.17 -0.04 0.88 0.58 1stoA1 SER 153 H -0.07 0.40 0.14 -0.55 8.46 8.38 1stoA1 SER 153 HA -0.42 0.12 0.92 -0.75 4.49 4.36 1stoA1 SER 153 HB2 -0.19 0.01 0.17 -0.04 3.95 3.90 1stoA1 SER 153 HB3 0.24 -0.01 0.11 -0.04 3.93 4.23 1stoA1 LEU 154 H -0.26 0.19 0.14 -0.55 8.37 7.89 1stoA1 LEU 154 HA -0.27 0.31 0.88 -0.75 4.35 4.51 1stoA1 LEU 154 HB2 -1.12 -0.01 -0.19 -0.04 1.64 0.28 1stoA1 LEU 154 HB3 -0.43 -0.05 0.04 -0.04 1.64 1.16 1stoA1 LEU 154 HG -0.43 0.05 -0.21 -0.04 1.64 1.01 1stoA1 LEU 154 HD13 -0.09 -0.01 -0.19 -0.04 0.93 0.61 1stoA1 LEU 154 HD23 -0.11 -0.02 -0.56 -0.04 0.89 0.16 1stoA1 ASP 155 H -0.13 0.56 0.07 -0.55 8.40 8.36 1stoA1 ASP 155 HA -0.06 0.03 0.73 -0.75 4.63 4.58 1stoA1 ASP 155 HB2 -0.07 0.14 0.10 -0.04 2.71 2.84 1stoA1 ASP 155 HB3 -0.05 -0.04 0.31 -0.04 2.70 2.88 1stoA1 ARG 156 H -0.02 0.24 0.14 -0.55 8.46 8.27 1stoA1 ARG 156 HA 0.14 0.11 0.32 -0.75 4.34 4.15 1stoA1 ARG 156 HB2 0.00 -0.02 0.14 -0.04 1.90 1.97 1stoA1 ARG 156 HB3 0.07 0.06 -0.00 -0.04 1.80 1.89 1stoA1 ARG 156 HG2 0.05 0.06 -0.02 -0.04 1.67 1.72 1stoA1 ARG 156 HG3 -0.04 -0.00 -0.07 -0.04 1.67 1.51 1stoA1 ARG 156 HD2 -0.23 -0.01 -0.00 -0.04 3.22 2.94 1stoA1 ARG 156 HD3 -0.09 -0.02 0.01 -0.04 3.22 3.08 1stoA1 GLN 157 H 0.03 -0.11 -0.34 -0.55 8.47 7.51 1stoA1 GLN 157 HA 0.04 -0.05 0.32 -0.75 4.36 3.91 1stoA1 GLN 157 HB2 0.07 -0.04 -0.34 -0.04 2.15 1.80 1stoA1 GLN 157 HB3 0.06 0.13 0.31 -0.04 2.02 2.47 1stoA1 GLN 157 HG2 0.02 0.06 0.08 -0.04 2.40 2.52 1stoA1 GLN 157 HG3 0.01 -0.08 0.01 -0.04 2.39 2.29 1stoA1 GLN 157 HE21 0.00 0.03 0.04 -0.04 6.97 6.99 1stoA1 GLN 157 HE22 -0.00 0.03 0.04 -0.04 7.69 7.72 1stoA1 GLU 158 H 0.07 -0.08 -0.10 -0.55 8.60 7.94 1stoA1 GLU 158 HA 0.10 0.34 0.99 -0.75 4.29 4.97 1stoA1 GLU 158 HB2 0.11 0.08 0.07 -0.04 2.09 2.31 1stoA1 GLU 158 HB3 0.18 0.06 -0.14 -0.04 1.99 2.05 1stoA1 GLU 158 HG2 0.10 -0.25 -0.20 -0.04 2.34 1.96 1stoA1 GLU 158 HG3 0.05 0.06 -0.19 -0.04 2.34 2.23 1stoA1 ARG 159 H 0.13 0.39 0.16 -0.55 8.46 8.59 1stoA1 ARG 159 HA 0.05 -0.06 0.14 -0.75 4.34 3.72 1stoA1 ARG 159 HB2 0.14 -0.06 0.07 -0.04 1.90 2.02 1stoA1 ARG 159 HB3 0.07 0.23 -0.19 -0.04 1.80 1.87 1stoA1 ARG 159 HG2 0.04 0.04 -0.09 -0.04 1.67 1.61 1stoA1 ARG 159 HG3 0.06 0.18 -0.02 -0.04 1.67 1.84 1stoA1 ARG 159 HD2 0.02 0.01 0.04 -0.04 3.22 3.25 1stoA1 ARG 159 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 1stoA1 GLY 160 H 0.04 0.44 0.04 -0.55 8.43 8.40 1stoA1 GLY 160 HA2 0.03 0.09 0.60 -0.51 4.01 4.22 1stoA1 GLY 160 HA3 0.03 -0.11 0.40 -0.51 4.01 3.82 1stoA1 ARG 161 H 0.02 0.05 0.14 -0.55 8.46 8.13 1stoA1 ARG 161 HA 0.03 0.22 0.62 -0.75 4.34 4.46 1stoA1 ARG 161 HB2 0.02 -0.07 0.11 -0.04 1.90 1.92 1stoA1 ARG 161 HB3 0.02 0.04 0.07 -0.04 1.80 1.89 1stoA1 ARG 161 HG2 0.02 -0.07 0.00 -0.04 1.67 1.59 1stoA1 ARG 161 HG3 0.02 0.01 0.03 -0.04 1.67 1.68 1stoA1 ARG 161 HD2 0.03 0.10 0.04 -0.04 3.22 3.35 1stoA1 ARG 161 HD3 0.03 0.00 -0.02 -0.04 3.22 3.19 1stoA1 GLY 162 H 0.02 -0.11 -0.12 -0.55 8.43 7.68 1stoA1 GLY 162 HA2 0.02 0.27 0.72 -0.51 4.01 4.50 1stoA1 GLY 162 HA3 0.01 -0.08 0.34 -0.51 4.01 3.77 1stoA1 GLU 163 H 0.01 0.10 0.13 -0.55 8.60 8.30 1stoA1 GLU 163 HA 0.01 0.28 0.70 -0.75 4.29 4.52 1stoA1 GLU 163 HB2 0.01 -0.04 -0.05 -0.04 2.09 1.97 1stoA1 GLU 163 HB3 0.00 0.06 0.10 -0.04 1.99 2.12 1stoA1 GLU 163 HG2 -0.00 0.06 0.02 -0.04 2.34 2.38 1stoA1 GLU 163 HG3 0.00 -0.06 0.05 -0.04 2.34 2.29 1stoA1 ILE 164 H 0.01 -0.03 -0.09 -0.55 8.25 7.59 1stoA1 ILE 164 HA 0.02 0.27 0.92 -0.75 4.18 4.63 1stoA1 ILE 164 HB 0.01 -0.09 0.10 -0.04 1.89 1.87 1stoA1 ILE 164 HG12 0.01 0.05 -0.01 -0.04 1.49 1.50 1stoA1 ILE 164 HG13 0.01 -0.11 -0.01 -0.04 1.21 1.06 1stoA1 ILE 164 HG23 0.01 0.02 -0.04 -0.04 0.93 0.88 1stoA1 ILE 164 HD13 0.01 0.06 -0.17 -0.04 0.88 0.73 1stoA1 SER 165 H 0.02 0.10 0.15 -0.55 8.46 8.18 1stoA1 SER 165 HA 0.03 0.24 0.81 -0.75 4.49 4.81 1stoA1 SER 165 HB2 0.03 0.06 0.26 -0.04 3.95 4.25 1stoA1 SER 165 HB3 0.03 0.16 0.04 -0.04 3.93 4.12 1stoA1 ALA 166 H 0.02 0.26 0.19 -0.55 8.40 8.32 1stoA1 ALA 166 HA 0.02 0.15 0.36 -0.75 4.34 4.12 1stoA1 ALA 166 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1stoA1 ILE 167 H 0.01 0.09 -0.02 -0.55 8.25 7.78 1stoA1 ILE 167 HA 0.01 0.12 0.67 -0.75 4.18 4.23 1stoA1 ILE 167 HB 0.00 -0.07 0.17 -0.04 1.89 1.95 1stoA1 ILE 167 HG12 -0.02 -0.06 0.09 -0.04 1.49 1.47 1stoA1 ILE 167 HG13 -0.02 0.13 0.01 -0.04 1.21 1.29 1stoA1 ILE 167 HG23 -0.01 0.05 -0.05 -0.04 0.93 0.88 1stoA1 ILE 167 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.75 1stoA1 GLN 168 H 0.01 0.00 -0.27 -0.55 8.47 7.67 1stoA1 GLN 168 HA 0.01 0.08 0.16 -0.75 4.36 3.86 1stoA1 GLN 168 HB2 0.01 -0.02 0.12 -0.04 2.15 2.23 1stoA1 GLN 168 HB3 0.01 0.09 -0.02 -0.04 2.02 2.07 1stoA1 GLN 168 HG2 0.01 0.11 0.04 -0.04 2.40 2.51 1stoA1 GLN 168 HG3 0.01 -0.10 0.05 -0.04 2.39 2.32 1stoA1 GLN 168 HE21 0.01 0.06 0.03 -0.04 6.97 7.03 1stoA1 GLN 168 HE22 0.01 0.04 0.02 -0.04 7.69 7.72 1stoA1 GLU 169 H 0.02 0.37 -0.23 -0.55 8.60 8.21 1stoA1 GLU 169 HA 0.01 0.09 0.43 -0.75 4.29 4.08 1stoA1 GLU 169 HB2 0.03 -0.01 0.02 -0.04 2.09 2.10 1stoA1 GLU 169 HB3 0.02 0.04 -0.04 -0.04 1.99 1.97 1stoA1 GLU 169 HG2 0.01 -0.04 -0.10 -0.04 2.34 2.17 1stoA1 GLU 169 HG3 0.02 0.28 -0.21 -0.04 2.34 2.39 1stoA1 VAL 170 H 0.04 0.52 -0.18 -0.55 8.24 8.07 1stoA1 VAL 170 HA 0.17 0.02 0.50 -0.75 4.13 4.07 1stoA1 VAL 170 HB 0.04 0.12 0.25 -0.04 2.12 2.50 1stoA1 VAL 170 HG13 0.04 -0.03 -0.11 -0.04 0.97 0.83 1stoA1 VAL 170 HG23 0.07 -0.03 -0.04 -0.04 0.95 0.91 1stoA1 GLU 171 H 0.03 0.50 -0.09 -0.55 8.60 8.50 1stoA1 GLU 171 HA 0.04 0.10 0.24 -0.75 4.29 3.92 1stoA1 GLU 171 HB2 0.01 0.00 0.06 -0.04 2.09 2.12 1stoA1 GLU 171 HB3 0.01 0.05 -0.03 -0.04 1.99 1.98 1stoA1 GLU 171 HG2 0.01 0.13 0.14 -0.04 2.34 2.59 1stoA1 GLU 171 HG3 0.01 -0.17 0.01 -0.04 2.34 2.16 1stoA1 ARG 172 H 0.02 0.44 -0.39 -0.55 8.46 7.98 1stoA1 ARG 172 HA -0.01 0.03 0.48 -0.75 4.34 4.08 1stoA1 ARG 172 HB2 -0.00 0.04 0.13 -0.04 1.90 2.03 1stoA1 ARG 172 HB3 -0.00 -0.01 0.19 -0.04 1.80 1.94 1stoA1 ARG 172 HG2 -0.02 0.01 0.15 -0.04 1.67 1.77 1stoA1 ARG 172 HG3 -0.01 -0.08 0.02 -0.04 1.67 1.56 1stoA1 ARG 172 HD2 -0.03 0.10 -0.11 -0.04 3.22 3.13 1stoA1 ARG 172 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.17 1stoA1 ASP 173 H -0.01 0.36 -0.37 -0.55 8.40 7.84 1stoA1 ASP 173 HA -0.17 0.21 1.07 -0.75 4.63 4.98 1stoA1 ASP 173 HB2 -0.18 -0.02 0.04 -0.04 2.71 2.51 1stoA1 ASP 173 HB3 -0.45 -0.05 0.05 -0.04 2.70 2.20 1stoA1 TYR 174 H 0.06 0.38 0.14 -0.55 8.29 8.31 1stoA1 TYR 174 HA -0.01 0.26 0.85 -0.75 4.56 4.90 1stoA1 TYR 174 HB2 -0.02 -0.05 -0.01 -0.04 3.06 2.94 1stoA1 TYR 174 HB3 -0.02 0.01 0.07 -0.04 2.98 3.00 1stoA1 TYR 174 HD2 -0.02 0.05 -0.03 -0.04 7.15 7.11 1stoA1 TYR 174 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.70 1stoA1 GLY 175 H -0.01 0.17 -0.18 -0.55 8.43 7.87 1stoA1 GLY 175 HA2 0.01 0.10 0.34 -0.51 4.01 3.95 1stoA1 GLY 175 HA3 0.01 0.02 0.31 -0.51 4.01 3.83 1stoA1 CYS 176 H 0.06 -0.04 -0.39 -0.55 8.50 7.58 1stoA1 CYS 176 HA 0.03 0.32 0.74 -0.75 4.58 4.92 1stoA1 CYS 176 HB2 0.02 -0.05 -0.26 -0.04 2.97 2.63 1stoA1 CYS 176 HB3 0.06 0.19 -0.25 -0.04 2.97 2.92 1stoA1 LYS 177 H 0.01 0.39 0.09 -0.55 8.42 8.35 1stoA1 LYS 177 HA 0.01 0.14 1.01 -0.75 4.32 4.72 1stoA1 LYS 177 HB2 0.01 0.06 -0.05 -0.04 1.87 1.84 1stoA1 LYS 177 HB3 0.01 0.09 0.10 -0.04 1.79 1.95 1stoA1 LYS 177 HG2 -0.00 0.03 -0.07 -0.04 1.46 1.38 1stoA1 LYS 177 HG3 -0.01 -0.05 -0.39 -0.04 1.46 0.96 1stoA1 LYS 177 HD2 -0.00 -0.07 0.05 -0.04 1.69 1.63 1stoA1 LYS 177 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1stoA1 LYS 177 HE2 -0.01 0.25 -0.08 -0.04 2.99 3.11 1stoA1 LYS 177 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.88 1stoA1 VAL 178 H -0.00 0.16 0.09 -0.55 8.24 7.94 1stoA1 VAL 178 HA -0.03 0.04 1.12 -0.75 4.13 4.50 1stoA1 VAL 178 HB -0.02 -0.08 0.11 -0.04 2.12 2.09 1stoA1 VAL 178 HG13 -0.04 0.02 -0.22 -0.04 0.97 0.69 1stoA1 VAL 178 HG23 -0.00 -0.04 -0.05 -0.04 0.95 0.82 1stoA1 ILE 179 H -0.05 0.41 0.21 -0.55 8.25 8.27 1stoA1 ILE 179 HA -0.05 0.13 0.66 -0.75 4.18 4.17 1stoA1 ILE 179 HB -0.08 -0.04 0.01 -0.04 1.89 1.73 1stoA1 ILE 179 HG12 -0.03 0.09 -0.02 -0.04 1.49 1.49 1stoA1 ILE 179 HG13 -0.03 -0.02 -0.23 -0.04 1.21 0.88 1stoA1 ILE 179 HG23 -0.07 0.04 0.04 -0.04 0.93 0.90 1stoA1 ILE 179 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.69 1stoA1 SER 180 H -0.09 0.34 0.15 -0.55 8.46 8.31 1stoA1 SER 180 HA -0.20 0.11 0.47 -0.75 4.49 4.11 1stoA1 SER 180 HB2 -0.16 -0.21 -0.23 -0.04 3.95 3.31 1stoA1 SER 180 HB3 -0.10 0.18 -0.61 -0.04 3.93 3.37 1stoA1 ILE 181 H -0.33 0.25 0.15 -0.55 8.25 7.77 1stoA1 ILE 181 HA -0.13 0.12 0.42 -0.75 4.18 3.84 1stoA1 ILE 181 HB -0.76 0.02 0.22 -0.04 1.89 1.33 1stoA1 ILE 181 HG12 -0.33 0.00 -0.11 -0.04 1.49 1.02 1stoA1 ILE 181 HG13 -0.45 0.04 0.09 -0.04 1.21 0.85 1stoA1 ILE 181 HG23 -0.35 -0.02 -0.20 -0.04 0.93 0.32 1stoA1 ILE 181 HD13 -0.86 -0.05 -0.02 -0.04 0.88 -0.09 1stoA1 ILE 182 H -0.32 0.61 0.33 -0.55 8.25 8.32 1stoA1 ILE 182 HA -0.14 0.28 0.92 -0.75 4.18 4.49 1stoA1 ILE 182 HB -0.08 0.02 0.14 -0.04 1.89 1.93 1stoA1 ILE 182 HG12 -0.15 0.10 0.10 -0.04 1.49 1.50 1stoA1 ILE 182 HG13 -0.17 -0.13 -0.09 -0.04 1.21 0.78 1stoA1 ILE 182 HG23 -0.06 -0.00 0.01 -0.04 0.93 0.84 1stoA1 ILE 182 HD13 0.08 -0.00 -0.10 -0.04 0.88 0.82 1stoA1 THR 183 H -0.07 0.20 0.16 -0.55 8.28 8.01 1stoA1 THR 183 HA -0.07 0.15 0.50 -0.75 4.39 4.22 1stoA1 THR 183 HB -0.02 -0.03 0.18 -0.04 4.32 4.42 1stoA1 THR 183 HG23 -0.05 0.04 -0.04 -0.04 1.22 1.13 1stoA1 LEU 184 H -0.00 0.46 0.15 -0.55 8.37 8.43 1stoA1 LEU 184 HA -0.05 0.07 0.39 -0.75 4.35 4.00 1stoA1 LEU 184 HB2 0.07 0.07 -0.02 -0.04 1.64 1.72 1stoA1 LEU 184 HB3 0.05 0.01 0.04 -0.04 1.64 1.70 1stoA1 LEU 184 HG 0.19 0.03 0.03 -0.04 1.64 1.85 1stoA1 LEU 184 HD13 0.19 0.05 0.03 -0.04 0.93 1.17 1stoA1 LEU 184 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 1stoA1 LYS 185 H 0.00 0.10 -0.24 -0.55 8.42 7.73 1stoA1 LYS 185 HA 0.02 0.11 0.32 -0.75 4.32 4.02 1stoA1 LYS 185 HB2 0.01 0.07 0.08 -0.04 1.87 2.00 1stoA1 LYS 185 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.81 1stoA1 LYS 185 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.34 1stoA1 LYS 185 HG3 0.01 0.05 0.02 -0.04 1.46 1.50 1stoA1 LYS 185 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 1stoA1 LYS 185 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1stoA1 LYS 185 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1stoA1 LYS 185 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.97 1stoA1 ASP 186 H -0.02 0.07 -0.21 -0.55 8.40 7.69 1stoA1 ASP 186 HA 0.01 0.10 0.32 -0.75 4.63 4.31 1stoA1 ASP 186 HB2 -0.04 0.02 0.05 -0.04 2.71 2.70 1stoA1 ASP 186 HB3 -0.03 0.05 0.03 -0.04 2.70 2.72 1stoA1 LEU 187 H -0.01 0.22 -0.69 -0.55 8.37 7.35 1stoA1 LEU 187 HA 0.04 0.03 0.38 -0.75 4.35 4.04 1stoA1 LEU 187 HB2 -0.09 -0.06 0.01 -0.04 1.64 1.46 1stoA1 LEU 187 HB3 -0.09 0.07 0.25 -0.04 1.64 1.83 1stoA1 LEU 187 HG -0.11 0.03 -0.11 -0.04 1.64 1.41 1stoA1 LEU 187 HD13 0.19 -0.01 -0.00 -0.04 0.93 1.07 1stoA1 LEU 187 HD23 -0.54 -0.02 -0.10 -0.04 0.89 0.19 1stoA1 ILE 188 H 0.03 0.62 -0.05 -0.55 8.25 8.30 1stoA1 ILE 188 HA 0.04 0.00 0.34 -0.75 4.18 3.81 1stoA1 ILE 188 HB 0.03 0.11 0.18 -0.04 1.89 2.17 1stoA1 ILE 188 HG12 0.04 -0.05 -0.07 -0.04 1.49 1.37 1stoA1 ILE 188 HG13 0.03 0.08 -0.01 -0.04 1.21 1.27 1stoA1 ILE 188 HG23 0.02 0.00 -0.23 -0.04 0.93 0.68 1stoA1 ILE 188 HD13 0.06 0.01 -0.11 -0.04 0.88 0.79 1stoA1 ALA 189 H 0.03 0.65 0.12 -0.55 8.40 8.65 1stoA1 ALA 189 HA 0.02 0.01 0.40 -0.75 4.34 4.01 1stoA1 ALA 189 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 1stoA1 TYR 190 H 0.16 0.27 -0.99 -0.55 8.29 7.19 1stoA1 TYR 190 HA 0.00 0.01 0.25 -0.75 4.56 4.06 1stoA1 TYR 190 HB2 0.01 -0.03 0.06 -0.04 3.06 3.06 1stoA1 TYR 190 HB3 0.01 0.37 0.18 -0.04 2.98 3.50 1stoA1 TYR 190 HD2 0.04 0.05 -0.03 -0.04 7.15 7.17 1stoA1 TYR 190 HE2 0.06 -0.01 -0.05 -0.04 6.85 6.80 1stoA1 LEU 191 H 0.06 0.33 0.10 -0.55 8.37 8.31 1stoA1 LEU 191 HA -0.25 0.01 0.56 -0.75 4.35 3.91 1stoA1 LEU 191 HB2 -0.02 0.04 0.16 -0.04 1.64 1.78 1stoA1 LEU 191 HB3 -0.09 -0.07 0.06 -0.04 1.64 1.49 1stoA1 LEU 191 HG 0.20 0.12 0.03 -0.04 1.64 1.94 1stoA1 LEU 191 HD13 -0.06 -0.03 -0.16 -0.04 0.93 0.63 1stoA1 LEU 191 HD23 -0.16 -0.01 0.02 -0.04 0.89 0.70 1stoA1 GLU 192 H -0.06 0.47 -0.41 -0.55 8.60 8.06 1stoA1 GLU 192 HA -0.06 0.01 0.15 -0.75 4.29 3.64 1stoA1 GLU 192 HB2 -0.03 0.14 0.01 -0.04 2.09 2.17 1stoA1 GLU 192 HB3 -0.03 -0.04 0.04 -0.04 1.99 1.92 1stoA1 GLU 192 HG2 -0.02 -0.04 -0.07 -0.04 2.34 2.17 1stoA1 GLU 192 HG3 -0.02 0.03 -0.13 -0.04 2.34 2.18 1stoA1 GLU 193 H -0.16 0.31 -0.50 -0.55 8.60 7.71 1stoA1 GLU 193 HA -0.07 0.11 0.75 -0.75 4.29 4.33 1stoA1 GLU 193 HB2 -0.20 0.15 0.02 -0.04 2.09 2.03 1stoA1 GLU 193 HB3 -0.09 -0.07 -0.03 -0.04 1.99 1.75 1stoA1 GLU 193 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.25 1stoA1 GLU 193 HG3 -0.04 0.03 -0.06 -0.04 2.34 2.22 1stoA1 LYS 194 H -0.22 0.35 -0.22 -0.55 8.42 7.77 1stoA1 LYS 194 HA -0.10 0.17 0.92 -0.75 4.32 4.55 1stoA1 LYS 194 HB2 -0.15 -0.09 0.26 -0.04 1.87 1.85 1stoA1 LYS 194 HB3 -0.10 -0.05 0.11 -0.04 1.79 1.72 1stoA1 LYS 194 HG2 -0.57 0.33 0.15 -0.04 1.46 1.33 1stoA1 LYS 194 HG3 -0.47 -0.06 0.01 -0.04 1.46 0.90 1stoA1 LYS 194 HD2 -0.22 0.03 -0.44 -0.04 1.69 1.01 1stoA1 LYS 194 HD3 -0.46 -0.00 -0.06 -0.04 1.68 1.12 1stoA1 LYS 194 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1stoA1 LYS 194 HE3 -0.06 -0.02 0.05 -0.04 2.99 2.91 1stoA1 PRO 195 HA -0.05 0.14 0.30 -0.51 4.44 4.32 1stoA1 PRO 195 HB2 -0.03 -0.01 0.01 -0.04 2.28 2.21 1stoA1 PRO 195 HB3 -0.03 0.07 0.08 -0.04 2.02 2.10 1stoA1 PRO 195 HG2 -0.02 -0.00 0.07 -0.04 2.03 2.03 1stoA1 PRO 195 HG3 -0.03 0.09 0.07 -0.04 2.03 2.12 1stoA1 PRO 195 HD2 -0.04 -0.03 0.17 -0.04 3.68 3.74 1stoA1 PRO 195 HD3 -0.05 0.51 0.23 -0.04 3.65 4.30 1stoA1 ASP 196 H -0.03 0.13 -0.36 -0.55 8.40 7.59 1stoA1 ASP 196 HA -0.03 0.25 0.95 -0.75 4.63 5.04 1stoA1 ASP 196 HB2 -0.02 0.02 0.17 -0.04 2.71 2.84 1stoA1 ASP 196 HB3 -0.02 0.02 -0.02 -0.04 2.70 2.64 1stoA1 MET 197 H -0.05 0.66 -0.40 -0.55 8.47 8.13 1stoA1 MET 197 HA 0.04 0.14 0.78 -0.75 4.52 4.72 1stoA1 MET 197 HB2 -0.09 0.28 0.16 -0.04 2.15 2.46 1stoA1 MET 197 HB3 -0.06 -0.10 0.19 -0.04 2.03 2.03 1stoA1 MET 197 HG2 0.01 -0.08 -0.15 -0.04 2.63 2.38 1stoA1 MET 197 HG3 -0.08 0.04 0.07 -0.04 2.56 2.55 1stoA1 MET 197 HE3 0.18 0.01 -0.03 -0.04 2.10 2.21 1stoA1 ALA 198 H -0.06 0.35 -0.24 -0.55 8.40 7.90 1stoA1 ALA 198 HA -0.06 0.06 0.38 -0.75 4.34 3.97 1stoA1 ALA 198 HB3 -0.05 0.08 0.11 -0.04 1.41 1.50 1stoA1 GLU 199 H -0.17 0.19 -0.32 -0.55 8.60 7.75 1stoA1 GLU 199 HA -0.11 0.09 0.49 -0.75 4.29 4.01 1stoA1 GLU 199 HB2 -0.21 0.02 0.04 -0.04 2.09 1.89 1stoA1 GLU 199 HB3 -0.46 0.06 -0.20 -0.04 1.99 1.36 1stoA1 GLU 199 HG2 -0.11 0.01 0.04 -0.04 2.34 2.24 1stoA1 GLU 199 HG3 -0.09 -0.01 0.04 -0.04 2.34 2.23 1stoA1 HIS 200 H -0.28 0.33 -0.20 -0.55 8.41 7.71 1stoA1 HIS 200 HA -0.12 0.16 0.75 -0.75 4.63 4.67 1stoA1 HIS 200 HB2 -0.53 0.12 0.14 -0.04 3.26 2.95 1stoA1 HIS 200 HB3 -1.06 -0.03 0.04 -0.04 3.20 2.10 1stoA1 HIS 200 HD2 -0.19 -0.02 0.10 -0.04 6.97 6.82 1stoA1 HIS 200 HE1 0.11 0.10 -0.03 -0.04 7.75 7.89 1stoA1 LEU 201 H -0.09 0.53 -0.04 -0.55 8.37 8.23 1stoA1 LEU 201 HA -0.03 0.02 0.43 -0.75 4.35 4.01 1stoA1 LEU 201 HB2 -0.06 0.08 0.02 -0.04 1.64 1.64 1stoA1 LEU 201 HB3 -0.04 0.09 0.12 -0.04 1.64 1.77 1stoA1 LEU 201 HG -0.05 0.02 -0.22 -0.04 1.64 1.35 1stoA1 LEU 201 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.76 1stoA1 LEU 201 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.75 1stoA1 ALA 202 H -0.03 0.86 0.11 -0.55 8.40 8.79 1stoA1 ALA 202 HA 0.01 0.02 0.36 -0.75 4.34 3.97 1stoA1 ALA 202 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1stoA1 ALA 203 H 0.02 0.13 -0.98 -0.55 8.40 7.03 1stoA1 ALA 203 HA 0.09 0.07 0.49 -0.75 4.34 4.24 1stoA1 ALA 203 HB3 0.09 0.05 0.04 -0.04 1.41 1.56 1stoA1 VAL 204 H 0.09 0.58 0.08 -0.55 8.24 8.44 1stoA1 VAL 204 HA 0.25 0.03 0.73 -0.75 4.13 4.39 1stoA1 VAL 204 HB 0.15 -0.09 0.09 -0.04 2.12 2.22 1stoA1 VAL 204 HG13 0.31 0.03 -0.02 -0.04 0.97 1.25 1stoA1 VAL 204 HG23 0.05 0.08 0.06 -0.04 0.95 1.10 1stoA1 ARG 205 H 0.08 0.98 -0.05 -0.55 8.46 8.91 1stoA1 ARG 205 HA 0.08 -0.02 0.30 -0.75 4.34 3.95 1stoA1 ARG 205 HB2 0.04 0.32 0.06 -0.04 1.90 2.28 1stoA1 ARG 205 HB3 0.04 0.04 0.03 -0.04 1.80 1.87 1stoA1 ARG 205 HG2 0.04 -0.02 -0.01 -0.04 1.67 1.64 1stoA1 ARG 205 HG3 0.03 -0.06 -0.04 -0.04 1.67 1.56 1stoA1 ARG 205 HD2 0.02 0.00 -0.10 -0.04 3.22 3.10 1stoA1 ARG 205 HD3 0.02 0.00 -0.05 -0.04 3.22 3.15 1stoA1 ALA 206 H 0.09 0.54 -0.13 -0.55 8.40 8.35 1stoA1 ALA 206 HA 0.06 -0.01 0.38 -0.75 4.34 4.02 1stoA1 ALA 206 HB3 0.09 0.02 0.17 -0.04 1.41 1.66 1stoA1 TYR 207 H 0.29 0.53 -0.19 -0.55 8.29 8.37 1stoA1 TYR 207 HA 0.24 -0.02 0.37 -0.75 4.56 4.40 1stoA1 TYR 207 HB2 0.21 0.13 0.20 -0.04 3.06 3.56 1stoA1 TYR 207 HB3 0.22 0.03 0.15 -0.04 2.98 3.34 1stoA1 TYR 207 HD2 0.23 0.08 -0.06 -0.04 7.15 7.36 1stoA1 TYR 207 HE2 -0.07 -0.03 -0.17 -0.04 6.85 6.55 1stoA1 ARG 208 H 0.31 0.63 0.00 -0.55 8.46 8.86 1stoA1 ARG 208 HA 0.17 -0.05 0.53 -0.75 4.34 4.24 1stoA1 ARG 208 HB2 0.18 -0.08 0.13 -0.04 1.90 2.08 1stoA1 ARG 208 HB3 0.13 0.19 0.16 -0.04 1.80 2.23 1stoA1 ARG 208 HG2 0.05 0.00 -0.29 -0.04 1.67 1.40 1stoA1 ARG 208 HG3 0.07 -0.09 0.09 -0.04 1.67 1.70 1stoA1 ARG 208 HD2 0.05 -0.00 -0.03 -0.04 3.22 3.20 1stoA1 ARG 208 HD3 0.08 -0.09 -0.02 -0.04 3.22 3.15 1stoA1 GLU 209 H 0.06 0.48 -0.27 -0.55 8.60 8.32 1stoA1 GLU 209 HA -0.02 -0.02 0.39 -0.75 4.29 3.89 1stoA1 GLU 209 HB2 0.02 0.13 0.21 -0.04 2.09 2.41 1stoA1 GLU 209 HB3 -0.04 -0.03 0.15 -0.04 1.99 2.04 1stoA1 GLU 209 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 1stoA1 GLU 209 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.31 1stoA1 GLU 210 H -0.13 0.32 0.06 -0.55 8.60 8.31 1stoA1 GLU 210 HA -0.34 0.01 0.42 -0.75 4.29 3.62 1stoA1 GLU 210 HB2 -0.30 0.05 0.16 -0.04 2.09 1.96 1stoA1 GLU 210 HB3 -1.68 -0.03 -0.07 -0.04 1.99 0.16 1stoA1 GLU 210 HG2 -0.36 0.01 0.10 -0.04 2.34 2.05 1stoA1 GLU 210 HG3 -0.19 -0.02 0.05 -0.04 2.34 2.15 1stoA1 PHE 211 H -0.20 0.29 -0.21 -0.55 8.34 7.66 1stoA1 PHE 211 HA -0.10 0.25 1.12 -0.75 4.62 5.13 1stoA1 PHE 211 HB2 -0.47 -0.00 -0.07 -0.04 3.15 2.56 1stoA1 PHE 211 HB3 -0.16 -0.20 0.10 -0.04 3.06 2.76 1stoA1 PHE 211 HD2 -0.61 0.11 -0.00 -0.04 7.28 6.73 1stoA1 PHE 211 HE2 -0.09 0.01 -0.03 -0.04 7.38 7.22 1stoA1 PHE 211 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.21 1stoA1 GLY 212 H 0.00 0.81 0.28 -0.55 8.43 8.98 1stoA1 GLY 212 HA2 0.09 0.03 0.69 -0.51 4.01 4.31 1stoA1 GLY 212 HA3 0.06 -0.01 0.49 -0.51 4.01 4.03 1stoA1 VAL 213 H 0.06 0.42 0.21 -0.55 8.24 8.37 1stoA1 VAL 213 HA 0.02 0.30 0.62 -0.75 4.13 4.31 1stoA1 VAL 213 HB 0.04 -0.10 -0.14 -0.04 2.12 1.88 1stoA1 VAL 213 HG13 0.02 -0.05 0.04 -0.04 0.97 0.93 1stoA1 VAL 213 HG23 0.04 0.05 -0.30 -0.04 0.95 0.70