============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TRP 6 1.040 -14.123 -12.547 50.680 -99.200 -91.000 TRP6 6 1.020 -14.102 -11.637 52.861 -99.200 -91.000 TYR 22 0.840 -19.453 -1.990 47.380 -99.200 -91.000 PHE 26 1.000 -22.003 9.586 49.262 -99.200 -91.000 PHE 29 1.000 -16.539 13.329 39.823 -99.200 -91.000 TYR 34 0.840 -2.251 11.506 46.616 -99.200 -91.000 HIS 44 0.900 -5.944 -4.349 35.647 -99.200 -91.000 PHE 47 1.000 -6.181 0.720 38.711 -99.200 -91.000 TYR 55 0.840 10.074 11.122 41.962 -99.200 -91.000 PHE 57 1.000 9.771 9.694 46.373 -99.200 -91.000 HIS 70 0.900 1.360 -5.472 48.421 -99.200 -91.000 HIS 73 0.900 -4.841 -8.010 45.052 -99.200 -91.000 TYR 83 0.840 -12.915 -8.386 40.116 -99.200 -91.000 TRP 114 1.040 5.775 13.269 45.416 -99.200 -91.000 TRP6 114 1.020 3.614 12.712 44.647 -99.200 -91.000 PHE 151 1.000 -0.232 9.045 55.123 -99.200 -91.000 PHE 188 1.000 -3.465 -13.264 56.798 -99.200 -91.000 TRP 191 1.040 -2.277 -10.846 67.773 -99.200 -91.000 TRP6 191 1.020 -1.221 -10.152 69.758 -99.200 -91.000 PHE 198 1.000 -9.877 -7.578 63.570 -99.200 -91.000 TRP 208 1.040 -0.112 -10.229 39.448 -99.200 -91.000 TRP6 208 1.020 0.215 -9.883 41.781 -99.200 -91.000 TYR 209 0.840 3.800 -8.013 37.254 -99.200 -91.000 TYR 213 0.840 -8.804 -8.737 36.561 -99.200 -91.000 HIS 225 0.900 -11.409 -5.051 50.925 -99.200 -91.000 TYR 233 0.840 -16.971 6.484 55.890 -99.200 -91.000 TYR 270 0.840 -22.589 -0.292 57.407 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sh7A1 GLN 1 HA 0.03 0.11 0.29 -0.75 4.36 4.03 1sh7A1 GLN 1 HB2 0.00 -0.01 0.13 -0.04 2.15 2.23 1sh7A1 GLN 1 HB3 0.00 -0.10 0.07 -0.04 2.02 1.96 1sh7A1 GLN 1 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.33 1sh7A1 GLN 1 HG3 -0.01 0.08 0.08 -0.04 2.39 2.50 1sh7A1 GLN 1 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.91 1sh7A1 GLN 1 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.63 1sh7A1 SER 2 H 0.02 0.08 0.14 -0.55 8.46 8.15 1sh7A1 SER 2 HA 0.04 0.28 0.98 -0.75 4.49 5.03 1sh7A1 SER 2 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 1sh7A1 SER 2 HB3 0.01 -0.03 0.07 -0.04 3.93 3.95 1sh7A1 ASN 3 H 0.04 0.16 0.21 -0.55 8.53 8.39 1sh7A1 ASN 3 HA 0.04 -0.03 0.32 -0.75 4.76 4.34 1sh7A1 ASN 3 HB2 0.02 0.26 0.21 -0.04 2.88 3.33 1sh7A1 ASN 3 HB3 0.04 -0.07 0.20 -0.04 2.79 2.92 1sh7A1 ASN 3 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 1sh7A1 ASN 3 HD22 0.01 0.04 -0.04 -0.04 7.74 7.70 1sh7A1 ALA 4 H 0.07 0.34 -0.28 -0.55 8.40 7.98 1sh7A1 ALA 4 HA 0.08 0.14 0.13 -0.75 4.34 3.93 1sh7A1 ALA 4 HB3 0.11 0.00 -0.30 -0.04 1.41 1.18 1sh7A1 ILE 5 H 0.10 0.19 0.13 -0.55 8.25 8.12 1sh7A1 ILE 5 HA 0.11 0.12 0.58 -0.75 4.18 4.23 1sh7A1 ILE 5 HB -0.01 -0.15 0.17 -0.04 1.89 1.86 1sh7A1 ILE 5 HG12 0.14 0.17 0.11 -0.04 1.49 1.87 1sh7A1 ILE 5 HG13 -0.05 -0.22 -0.06 -0.04 1.21 0.84 1sh7A1 ILE 5 HG23 0.01 0.04 0.05 -0.04 0.93 0.98 1sh7A1 ILE 5 HD13 -0.11 0.01 0.09 -0.04 0.88 0.83 1sh7A1 TRP 6 H 0.26 0.15 0.17 -0.55 7.97 8.00 1sh7A1 TRP 6 HA 0.03 0.12 -0.03 -0.75 4.62 3.99 1sh7A1 TRP 6 HB2 0.01 0.03 0.07 -0.04 3.23 3.30 1sh7A1 TRP 6 HB3 0.01 0.03 0.14 -0.04 3.23 3.37 1sh7A1 TRP 6 HD1 0.01 0.03 0.14 -0.04 7.22 7.36 1sh7A1 TRP 6 HE1 0.02 0.43 0.08 -0.04 10.20 10.70 1sh7A1 TRP 6 HE3 -0.00 0.04 -0.21 -0.04 7.59 7.37 1sh7A1 TRP 6 HZ2 0.01 -0.02 0.13 -0.04 7.44 7.52 1sh7A1 TRP 6 HZ3 -0.02 0.13 -0.23 -0.04 7.13 6.96 1sh7A1 TRP 6 HH2 -0.03 0.04 -0.38 -0.04 7.19 6.77 1sh7A1 GLY 7 H -0.87 0.07 -0.12 -0.55 8.43 6.97 1sh7A1 GLY 7 HA2 -1.40 0.04 0.40 -0.51 4.01 2.54 1sh7A1 GLY 7 HA3 -0.82 0.07 0.27 -0.51 4.01 3.02 1sh7A1 LEU 8 H -0.20 0.08 -0.21 -0.55 8.37 7.50 1sh7A1 LEU 8 HA -0.32 0.09 0.36 -0.75 4.35 3.73 1sh7A1 LEU 8 HB2 -0.14 0.02 -0.03 -0.04 1.64 1.45 1sh7A1 LEU 8 HB3 -0.73 0.10 -0.09 -0.04 1.64 0.88 1sh7A1 LEU 8 HG -0.17 -0.15 -0.08 -0.04 1.64 1.20 1sh7A1 LEU 8 HD13 -0.14 -0.00 -0.21 -0.04 0.93 0.53 1sh7A1 LEU 8 HD23 -0.41 0.02 -0.28 -0.04 0.89 0.18 1sh7A1 ASP 9 H 0.00 0.40 -0.31 -0.55 8.40 7.95 1sh7A1 ASP 9 HA 0.15 0.26 0.25 -0.75 4.63 4.54 1sh7A1 ASP 9 HB2 0.12 0.11 -0.27 -0.04 2.71 2.63 1sh7A1 ASP 9 HB3 0.19 0.07 0.00 -0.04 2.70 2.92 1sh7A1 ARG 10 H 0.08 0.46 -0.27 -0.55 8.46 8.18 1sh7A1 ARG 10 HA 0.17 0.01 0.36 -0.75 4.34 4.13 1sh7A1 ARG 10 HB2 0.40 -0.05 0.09 -0.04 1.90 2.30 1sh7A1 ARG 10 HB3 0.05 0.09 0.07 -0.04 1.80 1.97 1sh7A1 ARG 10 HG2 0.33 -0.13 -0.09 -0.04 1.67 1.74 1sh7A1 ARG 10 HG3 0.17 0.13 -0.15 -0.04 1.67 1.78 1sh7A1 ARG 10 HD2 0.17 0.05 -0.05 -0.04 3.22 3.35 1sh7A1 ARG 10 HD3 0.23 -0.10 -0.06 -0.04 3.22 3.25 1sh7A1 ILE 11 H 0.05 0.35 -0.22 -0.55 8.25 7.89 1sh7A1 ILE 11 HA 0.13 0.29 0.31 -0.75 4.18 4.15 1sh7A1 ILE 11 HB 0.06 -0.10 -0.05 -0.04 1.89 1.76 1sh7A1 ILE 11 HG12 -0.02 0.18 0.16 -0.04 1.49 1.77 1sh7A1 ILE 11 HG13 0.16 -0.01 -0.19 -0.04 1.21 1.13 1sh7A1 ILE 11 HG23 -0.04 0.06 0.01 -0.04 0.93 0.92 1sh7A1 ILE 11 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.73 1sh7A1 ASP 12 H 0.16 0.29 -0.24 -0.55 8.40 8.07 1sh7A1 ASP 12 HA -0.15 -0.00 0.89 -0.75 4.63 4.61 1sh7A1 ASP 12 HB2 -0.05 -0.03 0.23 -0.04 2.71 2.82 1sh7A1 ASP 12 HB3 0.14 0.07 0.15 -0.04 2.70 3.02 1sh7A1 GLN 13 H 0.22 0.49 -0.27 -0.55 8.47 8.36 1sh7A1 GLN 13 HA 0.28 0.03 0.63 -0.75 4.36 4.54 1sh7A1 GLN 13 HB2 0.12 -0.09 0.08 -0.04 2.15 2.22 1sh7A1 GLN 13 HB3 0.12 0.04 -0.11 -0.04 2.02 2.03 1sh7A1 GLN 13 HG2 0.14 0.09 -0.04 -0.04 2.40 2.55 1sh7A1 GLN 13 HG3 0.13 0.05 -0.20 -0.04 2.39 2.33 1sh7A1 GLN 13 HE21 0.08 0.21 0.13 -0.04 6.97 7.34 1sh7A1 GLN 13 HE22 0.09 0.44 -0.04 -0.04 7.69 8.13 1sh7A1 ARG 14 H 0.13 0.07 0.13 -0.55 8.46 8.24 1sh7A1 ARG 14 HA 0.03 0.14 0.52 -0.75 4.34 4.27 1sh7A1 ARG 14 HB2 0.02 -0.04 0.14 -0.04 1.90 1.97 1sh7A1 ARG 14 HB3 -0.02 0.01 0.02 -0.04 1.80 1.76 1sh7A1 ARG 14 HG2 -0.03 -0.04 -0.00 -0.04 1.67 1.55 1sh7A1 ARG 14 HG3 -0.08 -0.00 -0.01 -0.04 1.67 1.54 1sh7A1 ARG 14 HD2 -0.21 -0.02 0.03 -0.04 3.22 2.98 1sh7A1 ARG 14 HD3 -0.42 0.04 -0.10 -0.04 3.22 2.71 1sh7A1 ASN 15 H 0.07 0.08 0.03 -0.55 8.53 8.16 1sh7A1 ASN 15 HA 0.04 0.18 0.85 -0.75 4.76 5.08 1sh7A1 ASN 15 HB2 0.03 -0.06 0.01 -0.04 2.88 2.81 1sh7A1 ASN 15 HB3 0.02 0.20 0.03 -0.04 2.79 3.00 1sh7A1 ASN 15 HD21 0.00 0.01 -0.06 -0.04 7.03 6.95 1sh7A1 ASN 15 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.65 1sh7A1 LEU 16 H 0.03 0.08 0.11 -0.55 8.37 8.04 1sh7A1 LEU 16 HA 0.05 0.07 0.46 -0.75 4.35 4.18 1sh7A1 LEU 16 HB2 0.01 0.01 0.06 -0.04 1.64 1.68 1sh7A1 LEU 16 HB3 0.01 -0.08 0.10 -0.04 1.64 1.63 1sh7A1 LEU 16 HG 0.03 0.03 -0.05 -0.04 1.64 1.61 1sh7A1 LEU 16 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.72 1sh7A1 LEU 16 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.85 1sh7A1 PRO 17 HA 0.02 -0.04 0.38 -0.51 4.44 4.29 1sh7A1 PRO 17 HB2 0.02 0.15 0.02 -0.04 2.28 2.43 1sh7A1 PRO 17 HB3 0.01 -0.04 0.09 -0.04 2.02 2.04 1sh7A1 PRO 17 HG2 0.03 0.08 -0.01 -0.04 2.03 2.08 1sh7A1 PRO 17 HG3 0.01 -0.02 0.06 -0.04 2.03 2.05 1sh7A1 PRO 17 HD2 0.02 0.11 0.15 -0.04 3.68 3.92 1sh7A1 PRO 17 HD3 0.01 0.05 0.25 -0.04 3.65 3.92 1sh7A1 LEU 18 H 0.04 0.03 0.14 -0.55 8.37 8.04 1sh7A1 LEU 18 HA 0.09 0.19 0.54 -0.75 4.35 4.41 1sh7A1 LEU 18 HB2 0.07 -0.02 0.08 -0.04 1.64 1.72 1sh7A1 LEU 18 HB3 0.12 -0.10 0.06 -0.04 1.64 1.68 1sh7A1 LEU 18 HG 0.07 -0.00 0.11 -0.04 1.64 1.77 1sh7A1 LEU 18 HD13 0.13 -0.02 0.03 -0.04 0.93 1.03 1sh7A1 LEU 18 HD23 0.21 0.03 -0.09 -0.04 0.89 1.01 1sh7A1 ASP 19 H 0.08 0.19 0.17 -0.55 8.40 8.29 1sh7A1 ASP 19 HA 0.05 0.25 0.93 -0.75 4.63 5.10 1sh7A1 ASP 19 HB2 0.04 -0.02 0.16 -0.04 2.71 2.86 1sh7A1 ASP 19 HB3 0.05 0.11 -0.02 -0.04 2.70 2.80 1sh7A1 ARG 20 H 0.08 0.04 -0.06 -0.55 8.46 7.97 1sh7A1 ARG 20 HA 0.09 0.08 0.24 -0.75 4.34 3.99 1sh7A1 ARG 20 HB2 0.05 0.23 0.01 -0.04 1.90 2.14 1sh7A1 ARG 20 HB3 0.05 -0.12 0.22 -0.04 1.80 1.91 1sh7A1 ARG 20 HG2 0.06 0.02 -0.05 -0.04 1.67 1.66 1sh7A1 ARG 20 HG3 0.05 -0.01 -0.31 -0.04 1.67 1.36 1sh7A1 ARG 20 HD2 0.04 -0.03 -0.01 -0.04 3.22 3.17 1sh7A1 ARG 20 HD3 0.04 -0.02 -0.06 -0.04 3.22 3.14 1sh7A1 ASN 21 H 0.08 0.08 -0.23 -0.55 8.53 7.92 1sh7A1 ASN 21 HA 0.07 0.32 1.05 -0.75 4.76 5.45 1sh7A1 ASN 21 HB2 0.05 -0.07 -0.04 -0.04 2.88 2.78 1sh7A1 ASN 21 HB3 0.03 0.03 -0.11 -0.04 2.79 2.70 1sh7A1 ASN 21 HD21 0.03 -0.08 -0.04 -0.04 7.03 6.90 1sh7A1 ASN 21 HD22 0.04 0.18 -0.09 -0.04 7.74 7.82 1sh7A1 TYR 22 H 0.13 0.69 0.18 -0.55 8.29 8.74 1sh7A1 TYR 22 HA 0.02 0.13 0.66 -0.75 4.56 4.61 1sh7A1 TYR 22 HB2 0.02 -0.16 -0.30 -0.04 3.06 2.58 1sh7A1 TYR 22 HB3 0.01 0.09 0.06 -0.04 2.98 3.10 1sh7A1 TYR 22 HD2 0.00 0.07 -0.02 -0.04 7.15 7.17 1sh7A1 TYR 22 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.82 1sh7A1 ASN 23 H -0.16 0.18 0.06 -0.55 8.53 8.06 1sh7A1 ASN 23 HA -0.20 0.13 0.71 -0.75 4.76 4.64 1sh7A1 ASN 23 HB2 -0.11 0.03 0.08 -0.04 2.88 2.84 1sh7A1 ASN 23 HB3 -0.11 -0.01 -0.02 -0.04 2.79 2.61 1sh7A1 ASN 23 HD21 -0.03 -0.03 -0.08 -0.04 7.03 6.85 1sh7A1 ASN 23 HD22 -0.07 0.06 -0.02 -0.04 7.74 7.66 1sh7A1 ALA 24 H -0.22 0.26 0.21 -0.55 8.40 8.11 1sh7A1 ALA 24 HA -0.18 0.09 0.76 -0.75 4.34 4.25 1sh7A1 ALA 24 HB3 -0.24 0.07 0.02 -0.04 1.41 1.23 1sh7A1 ASN 25 H 0.00 0.15 0.20 -0.55 8.53 8.34 1sh7A1 ASN 25 HA -0.21 0.17 0.83 -0.75 4.76 4.80 1sh7A1 ASN 25 HB2 0.03 0.01 0.11 -0.04 2.88 2.98 1sh7A1 ASN 25 HB3 -0.40 0.02 0.12 -0.04 2.79 2.49 1sh7A1 ASN 25 HD21 -0.07 -0.01 -0.06 -0.04 7.03 6.85 1sh7A1 ASN 25 HD22 -0.14 0.06 0.05 -0.04 7.74 7.67 1sh7A1 PHE 26 H 0.10 0.19 0.17 -0.55 8.34 8.24 1sh7A1 PHE 26 HA 0.03 0.17 0.77 -0.75 4.62 4.83 1sh7A1 PHE 26 HB2 0.06 0.03 0.06 -0.04 3.15 3.25 1sh7A1 PHE 26 HB3 0.07 -0.13 0.17 -0.04 3.06 3.12 1sh7A1 PHE 26 HD2 0.05 -0.07 -0.07 -0.04 7.28 7.15 1sh7A1 PHE 26 HE2 0.03 0.01 -0.03 -0.04 7.38 7.34 1sh7A1 PHE 26 HZ 0.02 0.00 0.02 -0.04 7.32 7.31 1sh7A1 ASP 27 H 0.23 0.06 0.16 -0.55 8.40 8.29 1sh7A1 ASP 27 HA 0.13 0.30 0.76 -0.75 4.63 5.06 1sh7A1 ASP 27 HB2 0.09 -0.15 0.12 -0.04 2.71 2.73 1sh7A1 ASP 27 HB3 0.07 0.17 -0.14 -0.04 2.70 2.75 1sh7A1 GLY 28 H 0.18 0.11 0.05 -0.55 8.43 8.23 1sh7A1 GLY 28 HA2 0.07 0.19 0.09 -0.51 4.01 3.85 1sh7A1 GLY 28 HA3 0.06 0.12 0.33 -0.51 4.01 4.01 1sh7A1 PHE 29 H 0.25 -0.15 -0.37 -0.55 8.34 7.52 1sh7A1 PHE 29 HA 0.03 0.26 0.39 -0.75 4.62 4.55 1sh7A1 PHE 29 HB2 0.04 -0.01 0.04 -0.04 3.15 3.18 1sh7A1 PHE 29 HB3 0.06 -0.04 0.07 -0.04 3.06 3.10 1sh7A1 PHE 29 HD2 0.03 0.05 -0.05 -0.04 7.28 7.27 1sh7A1 PHE 29 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.35 1sh7A1 PHE 29 HZ 0.01 -0.02 0.00 -0.04 7.32 7.28 1sh7A1 GLY 30 H -0.80 0.16 0.24 -0.55 8.43 7.47 1sh7A1 GLY 30 HA2 -0.46 -0.04 0.37 -0.51 4.01 3.36 1sh7A1 GLY 30 HA3 -0.29 0.06 0.48 -0.51 4.01 3.75 1sh7A1 VAL 31 H -0.13 0.44 -0.01 -0.55 8.24 7.99 1sh7A1 VAL 31 HA -0.05 0.31 0.86 -0.75 4.13 4.50 1sh7A1 VAL 31 HB -0.02 0.00 0.02 -0.04 2.12 2.08 1sh7A1 VAL 31 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.70 1sh7A1 VAL 31 HG23 -0.01 0.05 -0.36 -0.04 0.95 0.59 1sh7A1 THR 32 H -0.04 0.61 0.32 -0.55 8.28 8.64 1sh7A1 THR 32 HA -0.16 0.23 1.00 -0.75 4.39 4.71 1sh7A1 THR 32 HB -0.05 0.02 0.07 -0.04 4.32 4.32 1sh7A1 THR 32 HG23 -0.53 -0.03 -0.26 -0.04 1.22 0.36 1sh7A1 ALA 33 H -0.20 0.84 0.31 -0.55 8.40 8.80 1sh7A1 ALA 33 HA -0.07 0.29 1.00 -0.75 4.34 4.81 1sh7A1 ALA 33 HB3 -0.09 -0.02 -0.03 -0.04 1.41 1.24 1sh7A1 TYR 34 H 0.09 0.80 0.39 -0.55 8.29 9.03 1sh7A1 TYR 34 HA 0.01 0.17 0.79 -0.75 4.56 4.78 1sh7A1 TYR 34 HB2 -0.06 -0.01 0.16 -0.04 3.06 3.11 1sh7A1 TYR 34 HB3 0.07 -0.06 -0.04 -0.04 2.98 2.91 1sh7A1 TYR 34 HD2 0.15 0.03 -0.13 -0.04 7.15 7.16 1sh7A1 TYR 34 HE2 0.14 0.04 -0.14 -0.04 6.85 6.85 1sh7A1 VAL 35 H 0.00 0.71 0.29 -0.55 8.24 8.68 1sh7A1 VAL 35 HA 0.00 0.13 0.79 -0.75 4.13 4.30 1sh7A1 VAL 35 HB -0.05 -0.07 0.10 -0.04 2.12 2.06 1sh7A1 VAL 35 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.77 1sh7A1 VAL 35 HG23 -0.07 0.04 -0.19 -0.04 0.95 0.69 1sh7A1 ILE 36 H 0.03 0.76 0.33 -0.55 8.25 8.82 1sh7A1 ILE 36 HA 0.05 0.23 0.81 -0.75 4.18 4.51 1sh7A1 ILE 36 HB 0.07 0.07 0.23 -0.04 1.89 2.21 1sh7A1 ILE 36 HG12 0.12 0.01 -0.14 -0.04 1.49 1.43 1sh7A1 ILE 36 HG13 0.07 0.01 -0.23 -0.04 1.21 1.03 1sh7A1 ILE 36 HG23 0.07 -0.03 -0.08 -0.04 0.93 0.86 1sh7A1 ILE 36 HD13 0.14 0.00 -0.15 -0.04 0.88 0.83 1sh7A1 ASP 37 H 0.02 0.52 0.33 -0.55 8.40 8.72 1sh7A1 ASP 37 HA 0.04 0.16 0.65 -0.75 4.63 4.73 1sh7A1 ASP 37 HB2 0.06 0.11 -0.72 -0.04 2.71 2.12 1sh7A1 ASP 37 HB3 0.05 -0.09 0.01 -0.04 2.70 2.63 1sh7A1 THR 38 H 0.04 0.09 0.15 -0.55 8.28 8.01 1sh7A1 THR 38 HA -0.05 0.32 0.70 -0.75 4.39 4.60 1sh7A1 THR 38 HB -0.11 0.10 0.16 -0.04 4.32 4.43 1sh7A1 THR 38 HG23 -0.07 0.03 0.01 -0.04 1.22 1.14 1sh7A1 GLY 39 H -0.03 0.04 -0.51 -0.55 8.43 7.39 1sh7A1 GLY 39 HA2 -0.07 0.04 0.18 -0.51 4.01 3.65 1sh7A1 GLY 39 HA3 -0.08 0.35 0.55 -0.51 4.01 4.32 1sh7A1 VAL 40 H -0.07 0.69 0.09 -0.55 8.24 8.40 1sh7A1 VAL 40 HA -0.02 -0.00 0.42 -0.75 4.13 3.78 1sh7A1 VAL 40 HB -0.14 0.01 -0.17 -0.04 2.12 1.77 1sh7A1 VAL 40 HG13 -0.27 0.03 -0.36 -0.04 0.97 0.34 1sh7A1 VAL 40 HG23 -0.11 0.02 -0.37 -0.04 0.95 0.45 1sh7A1 ASN 41 H 0.09 0.12 -0.03 -0.55 8.53 8.16 1sh7A1 ASN 41 HA 0.05 0.06 0.69 -0.75 4.76 4.80 1sh7A1 ASN 41 HB2 0.09 0.02 0.15 -0.04 2.88 3.11 1sh7A1 ASN 41 HB3 0.20 0.00 0.14 -0.04 2.79 3.09 1sh7A1 ASN 41 HD21 0.02 0.05 -0.11 -0.04 7.03 6.95 1sh7A1 ASN 41 HD22 0.08 0.03 -0.02 -0.04 7.74 7.79 1sh7A1 ASN 42 H 0.02 0.24 0.07 -0.55 8.53 8.31 1sh7A1 ASN 42 HA 0.00 0.07 0.22 -0.75 4.76 4.30 1sh7A1 ASN 42 HB2 0.01 -0.05 -0.00 -0.04 2.88 2.79 1sh7A1 ASN 42 HB3 -0.00 0.33 -0.04 -0.04 2.79 3.04 1sh7A1 ASN 42 HD21 -0.11 0.01 -0.54 -0.04 7.03 6.35 1sh7A1 ASN 42 HD22 -0.14 0.01 -0.45 -0.04 7.74 7.12 1sh7A1 ASN 43 H 0.08 -0.03 -0.33 -0.55 8.53 7.69 1sh7A1 ASN 43 HA 0.07 0.23 0.52 -0.75 4.76 4.83 1sh7A1 ASN 43 HB2 0.02 -0.03 -0.03 -0.04 2.88 2.80 1sh7A1 ASN 43 HB3 0.01 0.06 0.10 -0.04 2.79 2.92 1sh7A1 ASN 43 HD21 0.01 0.02 -0.06 -0.04 7.03 6.96 1sh7A1 ASN 43 HD22 0.03 0.11 -0.12 -0.04 7.74 7.71 1sh7A1 HIS 44 H 0.28 0.32 -0.44 -0.55 8.41 8.03 1sh7A1 HIS 44 HA -0.04 0.07 0.40 -0.75 4.63 4.32 1sh7A1 HIS 44 HB2 0.06 0.01 0.10 -0.04 3.26 3.39 1sh7A1 HIS 44 HB3 -0.19 -0.00 0.02 -0.04 3.20 2.99 1sh7A1 HIS 44 HD2 -0.11 0.11 0.06 -0.04 6.97 6.99 1sh7A1 HIS 44 HE1 -0.32 0.05 -0.00 -0.04 7.75 7.43 1sh7A1 GLU 45 H -0.50 0.20 0.24 -0.55 8.60 8.00 1sh7A1 GLU 45 HA -0.01 0.13 0.35 -0.75 4.29 4.01 1sh7A1 GLU 45 HB2 -0.01 0.05 0.13 -0.04 2.09 2.21 1sh7A1 GLU 45 HB3 -0.10 0.05 0.18 -0.04 1.99 2.09 1sh7A1 GLU 45 HG2 -0.15 -0.08 0.12 -0.04 2.34 2.19 1sh7A1 GLU 45 HG3 0.11 0.00 -0.19 -0.04 2.34 2.22 1sh7A1 GLU 46 H 0.49 0.01 -0.30 -0.55 8.60 8.26 1sh7A1 GLU 46 HA -0.05 0.08 0.50 -0.75 4.29 4.06 1sh7A1 GLU 46 HB2 -0.71 -0.03 0.02 -0.04 2.09 1.33 1sh7A1 GLU 46 HB3 -0.49 0.02 0.03 -0.04 1.99 1.51 1sh7A1 GLU 46 HG2 0.26 0.04 0.02 -0.04 2.34 2.62 1sh7A1 GLU 46 HG3 -0.04 -0.04 0.02 -0.04 2.34 2.24 1sh7A1 PHE 47 H -0.10 0.37 -0.36 -0.55 8.34 7.70 1sh7A1 PHE 47 HA 0.02 0.36 0.69 -0.75 4.62 4.93 1sh7A1 PHE 47 HB2 0.03 0.11 0.01 -0.04 3.15 3.26 1sh7A1 PHE 47 HB3 0.01 -0.06 -0.01 -0.04 3.06 2.95 1sh7A1 PHE 47 HD2 0.02 0.19 -0.21 -0.04 7.28 7.24 1sh7A1 PHE 47 HE2 -0.04 0.03 -0.37 -0.04 7.38 6.97 1sh7A1 PHE 47 HZ -0.08 0.01 -0.18 -0.04 7.32 7.03 1sh7A1 GLY 48 H 0.08 0.18 -0.14 -0.55 8.43 8.00 1sh7A1 GLY 48 HA2 0.06 -0.00 0.33 -0.51 4.01 3.89 1sh7A1 GLY 48 HA3 0.06 0.11 0.36 -0.51 4.01 4.03 1sh7A1 GLY 49 H 0.11 0.07 -0.21 -0.55 8.43 7.86 1sh7A1 GLY 49 HA2 0.06 -0.00 0.31 -0.51 4.01 3.86 1sh7A1 GLY 49 HA3 0.05 0.11 0.48 -0.51 4.01 4.13 1sh7A1 ARG 50 H 0.11 0.54 -0.38 -0.55 8.46 8.17 1sh7A1 ARG 50 HA 0.01 0.09 0.48 -0.75 4.34 4.17 1sh7A1 ARG 50 HB2 0.10 0.10 0.10 -0.04 1.90 2.16 1sh7A1 ARG 50 HB3 0.01 0.07 0.21 -0.04 1.80 2.05 1sh7A1 ARG 50 HG2 0.05 -0.09 -0.04 -0.04 1.67 1.55 1sh7A1 ARG 50 HG3 0.07 -0.00 -0.04 -0.04 1.67 1.66 1sh7A1 ARG 50 HD2 0.08 0.09 -0.24 -0.04 3.22 3.10 1sh7A1 ARG 50 HD3 0.09 -0.12 0.00 -0.04 3.22 3.16 1sh7A1 SER 51 H 0.01 -0.00 -0.25 -0.55 8.46 7.67 1sh7A1 SER 51 HA -0.20 0.39 1.07 -0.75 4.49 5.00 1sh7A1 SER 51 HB2 -0.81 -0.00 -0.07 -0.04 3.95 3.03 1sh7A1 SER 51 HB3 -0.19 0.00 0.04 -0.04 3.93 3.74 1sh7A1 VAL 52 H -0.11 0.63 0.31 -0.55 8.24 8.52 1sh7A1 VAL 52 HA -0.04 0.08 0.73 -0.75 4.13 4.14 1sh7A1 VAL 52 HB -0.01 -0.05 0.15 -0.04 2.12 2.18 1sh7A1 VAL 52 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.75 1sh7A1 VAL 52 HG23 -0.01 0.06 -0.09 -0.04 0.95 0.87 1sh7A1 SER 53 H -0.03 0.14 0.17 -0.55 8.46 8.20 1sh7A1 SER 53 HA -0.08 -0.09 0.62 -0.75 4.49 4.18 1sh7A1 SER 53 HB2 -0.05 0.15 0.20 -0.04 3.95 4.22 1sh7A1 SER 53 HB3 -0.10 0.10 0.03 -0.04 3.93 3.92 1sh7A1 GLY 54 H -0.14 0.19 0.25 -0.55 8.43 8.18 1sh7A1 GLY 54 HA2 0.14 0.22 0.84 -0.51 4.01 4.70 1sh7A1 GLY 54 HA3 -0.29 0.05 0.36 -0.51 4.01 3.62 1sh7A1 TYR 55 H -0.56 0.31 0.33 -0.55 8.29 7.82 1sh7A1 TYR 55 HA -0.40 0.16 0.40 -0.75 4.56 3.97 1sh7A1 TYR 55 HB2 -0.95 0.16 -0.16 -0.04 3.06 2.07 1sh7A1 TYR 55 HB3 -1.26 -0.07 -0.07 -0.04 2.98 1.54 1sh7A1 TYR 55 HD2 -1.30 -0.00 -0.19 -0.04 7.15 5.61 1sh7A1 TYR 55 HE2 -0.39 -0.03 -0.17 -0.04 6.85 6.22 1sh7A1 ASP 56 H -1.25 0.70 0.15 -0.55 8.40 7.45 1sh7A1 ASP 56 HA -0.28 0.11 0.94 -0.75 4.63 4.65 1sh7A1 ASP 56 HB2 -0.31 0.06 -0.27 -0.04 2.71 2.15 1sh7A1 ASP 56 HB3 -0.48 0.01 0.06 -0.04 2.70 2.25 1sh7A1 PHE 57 H 0.07 0.63 0.15 -0.55 8.34 8.64 1sh7A1 PHE 57 HA 0.11 0.13 0.58 -0.75 4.62 4.68 1sh7A1 PHE 57 HB2 0.00 0.09 0.06 -0.04 3.15 3.26 1sh7A1 PHE 57 HB3 0.04 -0.05 0.13 -0.04 3.06 3.14 1sh7A1 PHE 57 HD2 0.03 0.01 -0.10 -0.04 7.28 7.18 1sh7A1 PHE 57 HE2 -0.18 0.03 -0.12 -0.04 7.38 7.07 1sh7A1 PHE 57 HZ 0.01 0.08 -0.13 -0.04 7.32 7.24 1sh7A1 VAL 58 H -0.01 0.11 -0.23 -0.55 8.24 7.56 1sh7A1 VAL 58 HA 0.02 0.11 0.61 -0.75 4.13 4.12 1sh7A1 VAL 58 HB -0.05 -0.03 -0.07 -0.04 2.12 1.93 1sh7A1 VAL 58 HG13 -0.04 -0.01 -0.17 -0.04 0.97 0.71 1sh7A1 VAL 58 HG23 -0.01 0.05 -0.54 -0.04 0.95 0.41 1sh7A1 ASP 59 H -0.11 0.03 -0.16 -0.55 8.40 7.62 1sh7A1 ASP 59 HA -0.04 0.27 0.79 -0.75 4.63 4.89 1sh7A1 ASP 59 HB2 -0.12 -0.04 -0.02 -0.04 2.71 2.48 1sh7A1 ASP 59 HB3 -0.08 0.06 0.05 -0.04 2.70 2.69 1sh7A1 ASN 60 H -0.10 0.04 -0.27 -0.55 8.53 7.65 1sh7A1 ASN 60 HA -0.15 0.09 0.38 -0.75 4.76 4.33 1sh7A1 ASN 60 HB2 0.00 0.10 -0.04 -0.04 2.88 2.89 1sh7A1 ASN 60 HB3 0.07 -0.01 0.13 -0.04 2.79 2.93 1sh7A1 ASN 60 HD21 0.07 -0.00 -0.09 -0.04 7.03 6.97 1sh7A1 ASN 60 HD22 0.03 0.02 -0.17 -0.04 7.74 7.58 1sh7A1 ASP 61 H -0.60 0.30 0.16 -0.55 8.40 7.70 1sh7A1 ASP 61 HA -0.21 0.20 0.60 -0.75 4.63 4.47 1sh7A1 ASP 61 HB2 -0.15 -0.06 0.15 -0.04 2.71 2.61 1sh7A1 ASP 61 HB3 -0.14 0.26 -0.26 -0.04 2.70 2.51 1sh7A1 ALA 62 H -0.18 0.21 0.12 -0.55 8.40 8.00 1sh7A1 ALA 62 HA -0.29 0.19 0.58 -0.75 4.34 4.07 1sh7A1 ALA 62 HB3 -0.04 0.04 0.08 -0.04 1.41 1.45 1sh7A1 ASP 63 H -0.22 0.11 -0.33 -0.55 8.40 7.42 1sh7A1 ASP 63 HA -0.11 0.18 0.79 -0.75 4.63 4.74 1sh7A1 ASP 63 HB2 -0.08 0.08 -0.04 -0.04 2.71 2.62 1sh7A1 ASP 63 HB3 -0.11 0.01 0.13 -0.04 2.70 2.69 1sh7A1 SER 64 H -0.13 0.23 0.03 -0.55 8.46 8.05 1sh7A1 SER 64 HA -0.16 0.17 0.55 -0.75 4.49 4.30 1sh7A1 SER 64 HB2 -0.13 -0.13 0.04 -0.04 3.95 3.69 1sh7A1 SER 64 HB3 -0.20 0.10 -0.23 -0.04 3.93 3.55 1sh7A1 SER 65 H -0.09 0.07 -0.62 -0.55 8.46 7.27 1sh7A1 SER 65 HA -0.05 0.17 0.37 -0.75 4.49 4.23 1sh7A1 SER 65 HB2 -0.06 0.04 -0.05 -0.04 3.95 3.84 1sh7A1 SER 65 HB3 -0.03 0.06 -0.07 -0.04 3.93 3.84 1sh7A1 ASP 66 H -0.03 0.12 -0.12 -0.55 8.40 7.82 1sh7A1 ASP 66 HA -0.12 0.44 0.60 -0.75 4.63 4.79 1sh7A1 ASP 66 HB2 -0.06 0.00 -0.73 -0.04 2.71 1.89 1sh7A1 ASP 66 HB3 -0.03 0.01 -0.07 -0.04 2.70 2.57 1sh7A1 CYS 67 H -0.22 0.30 0.13 -0.55 8.50 8.16 1sh7A1 CYS 67 HA -0.49 0.22 0.75 -0.75 4.58 4.31 1sh7A1 CYS 67 HB2 -0.21 0.04 0.19 -0.04 2.97 2.96 1sh7A1 CYS 67 HB3 -0.14 0.06 -0.07 -0.04 2.97 2.78 1sh7A1 ASN 68 H -0.47 -0.16 -0.03 -0.55 8.53 7.33 1sh7A1 ASN 68 HA -0.45 0.39 0.97 -0.75 4.76 4.92 1sh7A1 ASN 68 HB2 -0.20 0.19 0.07 -0.04 2.88 2.90 1sh7A1 ASN 68 HB3 -0.22 -0.27 0.13 -0.04 2.79 2.38 1sh7A1 ASN 68 HD21 -0.03 0.01 -0.13 -0.04 7.03 6.83 1sh7A1 ASN 68 HD22 -0.10 0.61 0.05 -0.04 7.74 8.25 1sh7A1 GLY 69 H -0.45 -0.03 0.02 -0.55 8.43 7.42 1sh7A1 GLY 69 HA2 -0.83 -0.15 0.31 -0.51 4.01 2.83 1sh7A1 GLY 69 HA3 -2.61 0.34 0.74 -0.51 4.01 1.98 1sh7A1 HIS 70 H -0.14 0.20 -0.13 -0.55 8.41 7.80 1sh7A1 HIS 70 HA 0.15 0.16 0.27 -0.75 4.63 4.46 1sh7A1 HIS 70 HB2 0.02 0.12 0.05 -0.04 3.26 3.42 1sh7A1 HIS 70 HB3 -0.05 -0.13 0.12 -0.04 3.20 3.10 1sh7A1 HIS 70 HD2 0.05 0.03 -0.03 -0.04 6.97 6.97 1sh7A1 HIS 70 HE1 0.03 0.25 0.10 -0.04 7.75 8.09 1sh7A1 GLY 71 H 0.06 0.00 -0.04 -0.55 8.43 7.90 1sh7A1 GLY 71 HA2 0.07 0.10 0.43 -0.51 4.01 4.10 1sh7A1 GLY 71 HA3 0.02 0.24 0.30 -0.51 4.01 4.06 1sh7A1 THR 72 H -0.03 -0.05 -0.38 -0.55 8.28 7.27 1sh7A1 THR 72 HA 0.11 0.07 0.41 -0.75 4.39 4.22 1sh7A1 THR 72 HB 0.00 0.11 -0.15 -0.04 4.32 4.24 1sh7A1 THR 72 HG23 0.10 0.07 -0.40 -0.04 1.22 0.94 1sh7A1 HIS 73 H 0.18 0.39 -0.22 -0.55 8.41 8.22 1sh7A1 HIS 73 HA 0.10 0.11 0.34 -0.75 4.63 4.43 1sh7A1 HIS 73 HB2 0.44 0.06 0.09 -0.04 3.26 3.80 1sh7A1 HIS 73 HB3 0.10 0.01 0.11 -0.04 3.20 3.38 1sh7A1 HIS 73 HD2 0.19 0.02 -0.10 -0.04 6.97 7.04 1sh7A1 HIS 73 HE1 0.01 0.02 -0.13 -0.04 7.75 7.60 1sh7A1 VAL 74 H 0.06 0.54 -0.10 -0.55 8.24 8.19 1sh7A1 VAL 74 HA 0.02 0.08 0.37 -0.75 4.13 3.85 1sh7A1 VAL 74 HB -0.00 0.01 0.15 -0.04 2.12 2.23 1sh7A1 VAL 74 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.78 1sh7A1 VAL 74 HG23 -0.17 0.06 0.01 -0.04 0.95 0.81 1sh7A1 ALA 75 H 0.05 0.53 -0.19 -0.55 8.40 8.24 1sh7A1 ALA 75 HA -0.00 0.05 0.30 -0.75 4.34 3.94 1sh7A1 ALA 75 HB3 -0.06 0.00 -0.02 -0.04 1.41 1.30 1sh7A1 GLY 76 H 0.13 0.54 -0.34 -0.55 8.43 8.20 1sh7A1 GLY 76 HA2 0.09 -0.01 0.34 -0.51 4.01 3.92 1sh7A1 GLY 76 HA3 -0.08 -0.09 0.27 -0.51 4.01 3.60 1sh7A1 THR 77 H -0.08 0.42 -0.23 -0.55 8.28 7.83 1sh7A1 THR 77 HA -0.20 0.28 0.49 -0.75 4.39 4.21 1sh7A1 THR 77 HB -0.16 0.05 0.10 -0.04 4.32 4.27 1sh7A1 THR 77 HG23 -0.70 0.03 -0.14 -0.04 1.22 0.37 1sh7A1 ILE 78 H -0.05 0.34 -0.22 -0.55 8.25 7.77 1sh7A1 ILE 78 HA -0.08 0.07 0.37 -0.75 4.18 3.78 1sh7A1 ILE 78 HB -0.02 0.10 0.07 -0.04 1.89 2.00 1sh7A1 ILE 78 HG12 -0.05 0.03 -0.01 -0.04 1.49 1.42 1sh7A1 ILE 78 HG13 -0.05 0.17 0.02 -0.04 1.21 1.31 1sh7A1 ILE 78 HG23 -0.04 0.00 -0.24 -0.04 0.93 0.61 1sh7A1 ILE 78 HD13 -0.04 -0.04 -0.17 -0.04 0.88 0.59 1sh7A1 GLY 79 H 0.06 0.28 -0.21 -0.55 8.43 8.02 1sh7A1 GLY 79 HA2 0.04 0.42 0.60 -0.51 4.01 4.56 1sh7A1 GLY 79 HA3 0.09 -0.03 0.04 -0.51 4.01 3.61 1sh7A1 GLY 80 H 0.03 0.48 0.03 -0.55 8.43 8.43 1sh7A1 GLY 80 HA2 -0.09 0.13 0.41 -0.51 4.01 3.96 1sh7A1 GLY 80 HA3 -0.09 -0.17 0.30 -0.51 4.01 3.54 1sh7A1 SER 81 H -0.06 0.45 0.35 -0.55 8.46 8.65 1sh7A1 SER 81 HA -0.02 0.19 0.45 -0.75 4.49 4.36 1sh7A1 SER 81 HB2 -0.01 0.00 0.18 -0.04 3.95 4.07 1sh7A1 SER 81 HB3 -0.06 0.00 0.18 -0.04 3.93 4.01 1sh7A1 GLN 82 H -0.22 -0.08 -0.06 -0.55 8.47 7.56 1sh7A1 GLN 82 HA -0.25 0.25 0.57 -0.75 4.36 4.18 1sh7A1 GLN 82 HB2 -1.04 -0.14 0.03 -0.04 2.15 0.96 1sh7A1 GLN 82 HB3 -1.11 0.04 -0.05 -0.04 2.02 0.85 1sh7A1 GLN 82 HG2 -0.25 0.10 -0.03 -0.04 2.40 2.18 1sh7A1 GLN 82 HG3 -0.24 -0.06 -0.02 -0.04 2.39 2.03 1sh7A1 GLN 82 HE21 -0.16 -0.04 -0.03 -0.04 6.97 6.70 1sh7A1 GLN 82 HE22 -0.23 0.09 -0.02 -0.04 7.69 7.49 1sh7A1 TYR 83 H -0.19 -0.10 -0.18 -0.55 8.29 7.28 1sh7A1 TYR 83 HA -0.10 0.22 0.75 -0.75 4.56 4.67 1sh7A1 TYR 83 HB2 -0.10 -0.14 0.01 -0.04 3.06 2.79 1sh7A1 TYR 83 HB3 -0.13 0.16 0.17 -0.04 2.98 3.14 1sh7A1 TYR 83 HD2 -0.05 -0.00 -0.13 -0.04 7.15 6.92 1sh7A1 TYR 83 HE2 -0.54 0.02 -0.11 -0.04 6.85 6.18 1sh7A1 GLY 84 H -0.05 0.38 -0.34 -0.55 8.43 7.87 1sh7A1 GLY 84 HA2 -0.12 0.22 0.80 -0.51 4.01 4.39 1sh7A1 GLY 84 HA3 -0.04 -0.08 -0.05 -0.51 4.01 3.33 1sh7A1 VAL 85 H -0.12 0.50 0.09 -0.55 8.24 8.17 1sh7A1 VAL 85 HA -0.20 0.05 0.41 -0.75 4.13 3.63 1sh7A1 VAL 85 HB -0.07 0.03 0.19 -0.04 2.12 2.23 1sh7A1 VAL 85 HG13 0.03 -0.00 -0.25 -0.04 0.97 0.71 1sh7A1 VAL 85 HG23 -0.20 0.03 0.04 -0.04 0.95 0.77 1sh7A1 ALA 86 H 0.01 0.66 0.06 -0.55 8.40 8.59 1sh7A1 ALA 86 HA 0.10 0.04 0.71 -0.75 4.34 4.43 1sh7A1 ALA 86 HB3 0.04 0.03 -0.08 -0.04 1.41 1.36 1sh7A1 LYS 87 H 0.09 0.15 0.07 -0.55 8.42 8.17 1sh7A1 LYS 87 HA 0.05 0.19 -0.09 -0.75 4.32 3.72 1sh7A1 LYS 87 HB2 0.06 -0.07 0.06 -0.04 1.87 1.88 1sh7A1 LYS 87 HB3 0.04 -0.05 0.08 -0.04 1.79 1.81 1sh7A1 LYS 87 HG2 0.02 0.12 -0.05 -0.04 1.46 1.51 1sh7A1 LYS 87 HG3 0.08 0.01 -0.34 -0.04 1.46 1.17 1sh7A1 LYS 87 HD2 0.09 -0.09 -0.00 -0.04 1.69 1.64 1sh7A1 LYS 87 HD3 0.04 -0.05 0.06 -0.04 1.68 1.68 1sh7A1 LYS 87 HE2 0.27 -0.01 -0.02 -0.04 2.99 3.18 1sh7A1 LYS 87 HE3 0.11 -0.03 0.03 -0.04 2.99 3.06 1sh7A1 ASN 88 H 0.09 0.47 -0.18 -0.55 8.53 8.36 1sh7A1 ASN 88 HA 0.10 0.25 0.73 -0.75 4.76 5.09 1sh7A1 ASN 88 HB2 0.15 -0.14 -0.06 -0.04 2.88 2.79 1sh7A1 ASN 88 HB3 0.26 -0.08 0.11 -0.04 2.79 3.04 1sh7A1 ASN 88 HD21 0.04 -0.00 -0.09 -0.04 7.03 6.93 1sh7A1 ASN 88 HD22 0.06 -0.08 -0.15 -0.04 7.74 7.52 1sh7A1 VAL 89 H 0.06 0.39 -0.11 -0.55 8.24 8.03 1sh7A1 VAL 89 HA -0.00 0.21 0.42 -0.75 4.13 4.00 1sh7A1 VAL 89 HB 0.02 -0.02 0.06 -0.04 2.12 2.14 1sh7A1 VAL 89 HG13 -0.00 0.01 -0.24 -0.04 0.97 0.69 1sh7A1 VAL 89 HG23 -0.04 0.02 -0.06 -0.04 0.95 0.83 1sh7A1 ASN 90 H -0.08 0.62 0.37 -0.55 8.53 8.89 1sh7A1 ASN 90 HA -0.07 0.22 0.95 -0.75 4.76 5.11 1sh7A1 ASN 90 HB2 -0.13 0.01 0.23 -0.04 2.88 2.96 1sh7A1 ASN 90 HB3 -0.11 -0.02 0.07 -0.04 2.79 2.69 1sh7A1 ASN 90 HD21 -0.21 -0.13 0.04 -0.04 7.03 6.70 1sh7A1 ASN 90 HD22 -0.15 0.18 -0.05 -0.04 7.74 7.68 1sh7A1 ILE 91 H -0.14 0.78 0.32 -0.55 8.25 8.65 1sh7A1 ILE 91 HA -0.21 0.26 0.98 -0.75 4.18 4.45 1sh7A1 ILE 91 HB -0.37 -0.05 -0.01 -0.04 1.89 1.42 1sh7A1 ILE 91 HG12 -0.12 0.15 -0.50 -0.04 1.49 0.98 1sh7A1 ILE 91 HG13 -0.30 -0.07 -0.24 -0.04 1.21 0.56 1sh7A1 ILE 91 HG23 -0.37 -0.05 -0.24 -0.04 0.93 0.22 1sh7A1 ILE 91 HD13 -0.10 -0.01 -0.12 -0.04 0.88 0.61 1sh7A1 VAL 92 H -0.26 0.63 0.32 -0.55 8.24 8.38 1sh7A1 VAL 92 HA -0.11 0.31 0.89 -0.75 4.13 4.46 1sh7A1 VAL 92 HB -0.39 -0.04 -0.01 -0.04 2.12 1.63 1sh7A1 VAL 92 HG13 0.27 0.01 -0.27 -0.04 0.97 0.94 1sh7A1 VAL 92 HG23 -0.15 0.02 -0.26 -0.04 0.95 0.52 1sh7A1 GLY 93 H -0.09 0.52 0.23 -0.55 8.43 8.54 1sh7A1 GLY 93 HA2 -0.07 0.11 0.59 -0.51 4.01 4.12 1sh7A1 GLY 93 HA3 -0.10 -0.07 0.32 -0.51 4.01 3.65 1sh7A1 VAL 94 H -0.02 0.71 0.24 -0.55 8.24 8.62 1sh7A1 VAL 94 HA -0.18 0.17 0.93 -0.75 4.13 4.30 1sh7A1 VAL 94 HB 0.07 -0.04 0.08 -0.04 2.12 2.18 1sh7A1 VAL 94 HG13 0.08 0.02 -0.04 -0.04 0.97 0.99 1sh7A1 VAL 94 HG23 0.11 0.04 -0.25 -0.04 0.95 0.80 1sh7A1 ARG 95 H -0.11 0.49 0.18 -0.55 8.46 8.46 1sh7A1 ARG 95 HA -0.03 0.10 0.62 -0.75 4.34 4.29 1sh7A1 ARG 95 HB2 -0.10 0.02 -0.01 -0.04 1.90 1.77 1sh7A1 ARG 95 HB3 -0.13 -0.09 0.23 -0.04 1.80 1.78 1sh7A1 ARG 95 HG2 -0.06 -0.17 -0.25 -0.04 1.67 1.15 1sh7A1 ARG 95 HG3 -0.06 0.04 -0.25 -0.04 1.67 1.35 1sh7A1 ARG 95 HD2 -0.10 0.21 -0.13 -0.04 3.22 3.17 1sh7A1 ARG 95 HD3 -0.12 -0.10 -0.04 -0.04 3.22 2.92 1sh7A1 VAL 96 H 0.01 0.58 0.42 -0.55 8.24 8.71 1sh7A1 VAL 96 HA 0.08 0.12 0.86 -0.75 4.13 4.43 1sh7A1 VAL 96 HB 0.01 -0.10 -0.15 -0.04 2.12 1.84 1sh7A1 VAL 96 HG13 0.05 0.04 -0.20 -0.04 0.97 0.82 1sh7A1 VAL 96 HG23 0.02 0.01 -0.17 -0.04 0.95 0.77 1sh7A1 LEU 97 H -0.02 0.32 0.15 -0.55 8.37 8.28 1sh7A1 LEU 97 HA -0.03 0.21 0.63 -0.75 4.35 4.40 1sh7A1 LEU 97 HB2 -0.05 -0.14 -0.23 -0.04 1.64 1.18 1sh7A1 LEU 97 HB3 -0.07 0.04 -0.34 -0.04 1.64 1.23 1sh7A1 LEU 97 HG -0.02 -0.07 -0.38 -0.04 1.64 1.13 1sh7A1 LEU 97 HD13 -0.07 -0.00 -0.10 -0.04 0.93 0.71 1sh7A1 LEU 97 HD23 -0.03 0.07 -0.25 -0.04 0.89 0.63 1sh7A1 SER 98 H -0.05 0.88 0.19 -0.55 8.46 8.95 1sh7A1 SER 98 HA -0.06 0.12 0.33 -0.75 4.49 4.12 1sh7A1 SER 98 HB2 -0.05 -0.02 0.18 -0.04 3.95 4.02 1sh7A1 SER 98 HB3 -0.04 0.17 0.16 -0.04 3.93 4.17 1sh7A1 CYS 99 H -0.08 0.21 0.15 -0.55 8.50 8.23 1sh7A1 CYS 99 HA -0.17 -0.05 0.19 -0.75 4.58 3.80 1sh7A1 CYS 99 HB2 -0.09 -0.02 0.06 -0.04 2.97 2.89 1sh7A1 CYS 99 HB3 -0.16 0.32 0.08 -0.04 2.97 3.18 1sh7A1 SER 100 H -0.07 -0.00 -0.23 -0.55 8.46 7.62 1sh7A1 SER 100 HA -0.05 0.24 0.71 -0.75 4.49 4.63 1sh7A1 SER 100 HB2 -0.03 0.08 0.12 -0.04 3.95 4.08 1sh7A1 SER 100 HB3 -0.04 0.03 0.07 -0.04 3.93 3.96 1sh7A1 GLY 101 H -0.08 0.40 -0.48 -0.55 8.43 7.73 1sh7A1 GLY 101 HA2 -0.10 -0.02 0.18 -0.51 4.01 3.56 1sh7A1 GLY 101 HA3 -0.09 0.16 0.56 -0.51 4.01 4.12 1sh7A1 SER 102 H -0.05 -0.03 -0.22 -0.55 8.46 7.61 1sh7A1 SER 102 HA -0.04 0.24 0.90 -0.75 4.49 4.82 1sh7A1 SER 102 HB2 -0.03 0.08 0.09 -0.04 3.95 4.04 1sh7A1 SER 102 HB3 -0.03 0.07 -0.02 -0.04 3.93 3.91 1sh7A1 GLY 103 H -0.03 0.29 0.23 -0.55 8.43 8.38 1sh7A1 GLY 103 HA2 -0.02 0.12 0.70 -0.51 4.01 4.30 1sh7A1 GLY 103 HA3 -0.02 0.19 0.40 -0.51 4.01 4.08 1sh7A1 THR 104 H -0.01 0.25 0.22 -0.55 8.28 8.20 1sh7A1 THR 104 HA -0.01 0.25 0.95 -0.75 4.39 4.82 1sh7A1 THR 104 HB -0.01 0.00 0.15 -0.04 4.32 4.42 1sh7A1 THR 104 HG23 -0.00 0.06 -0.07 -0.04 1.22 1.17 1sh7A1 THR 105 H -0.02 0.24 0.18 -0.55 8.28 8.13 1sh7A1 THR 105 HA -0.02 0.12 0.38 -0.75 4.39 4.12 1sh7A1 THR 105 HB -0.02 0.00 0.15 -0.04 4.32 4.41 1sh7A1 THR 105 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.15 1sh7A1 SER 106 H -0.02 0.10 -0.07 -0.55 8.46 7.93 1sh7A1 SER 106 HA -0.04 0.10 0.38 -0.75 4.49 4.18 1sh7A1 SER 106 HB2 -0.02 0.10 0.03 -0.04 3.95 4.03 1sh7A1 SER 106 HB3 -0.02 0.02 0.07 -0.04 3.93 3.96 1sh7A1 GLY 107 H -0.02 0.00 -0.26 -0.55 8.43 7.61 1sh7A1 GLY 107 HA2 -0.04 0.14 0.52 -0.51 4.01 4.12 1sh7A1 GLY 107 HA3 0.01 0.08 0.28 -0.51 4.01 3.87 1sh7A1 VAL 108 H -0.04 0.49 -0.13 -0.55 8.24 8.01 1sh7A1 VAL 108 HA -0.04 0.04 0.51 -0.75 4.13 3.88 1sh7A1 VAL 108 HB -0.03 0.08 0.11 -0.04 2.12 2.25 1sh7A1 VAL 108 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.80 1sh7A1 VAL 108 HG23 -0.01 0.04 -0.06 -0.04 0.95 0.88 1sh7A1 ILE 109 H -0.07 0.48 -0.09 -0.55 8.25 8.03 1sh7A1 ILE 109 HA -0.06 0.03 0.41 -0.75 4.18 3.80 1sh7A1 ILE 109 HB -0.06 0.05 0.14 -0.04 1.89 1.97 1sh7A1 ILE 109 HG12 -0.05 0.02 -0.01 -0.04 1.49 1.40 1sh7A1 ILE 109 HG13 -0.05 0.07 0.04 -0.04 1.21 1.24 1sh7A1 ILE 109 HG23 -0.06 0.01 -0.11 -0.04 0.93 0.72 1sh7A1 ILE 109 HD13 -0.04 -0.06 -0.25 -0.04 0.88 0.49 1sh7A1 SER 110 H -0.21 0.46 -0.26 -0.55 8.46 7.91 1sh7A1 SER 110 HA -0.24 0.03 0.31 -0.75 4.49 3.84 1sh7A1 SER 110 HB2 -0.72 0.10 0.14 -0.04 3.95 3.44 1sh7A1 SER 110 HB3 -0.94 -0.02 -0.02 -0.04 3.93 2.92 1sh7A1 GLY 111 H -0.43 0.39 -0.30 -0.55 8.43 7.55 1sh7A1 GLY 111 HA2 -0.16 0.01 0.39 -0.51 4.01 3.74 1sh7A1 GLY 111 HA3 -0.09 0.01 0.22 -0.51 4.01 3.65 1sh7A1 VAL 112 H -0.04 0.51 -0.16 -0.55 8.24 7.99 1sh7A1 VAL 112 HA 0.22 0.02 0.34 -0.75 4.13 3.96 1sh7A1 VAL 112 HB -0.03 0.04 0.13 -0.04 2.12 2.23 1sh7A1 VAL 112 HG13 -0.12 -0.01 -0.29 -0.04 0.97 0.51 1sh7A1 VAL 112 HG23 0.09 0.04 -0.06 -0.04 0.95 0.99 1sh7A1 ASP 113 H -0.03 0.68 -0.02 -0.55 8.40 8.48 1sh7A1 ASP 113 HA -0.01 0.03 0.40 -0.75 4.63 4.30 1sh7A1 ASP 113 HB2 -0.04 0.08 0.10 -0.04 2.71 2.81 1sh7A1 ASP 113 HB3 -0.01 -0.01 -0.04 -0.04 2.70 2.60 1sh7A1 TRP 114 H 0.19 0.44 -0.37 -0.55 7.97 7.68 1sh7A1 TRP 114 HA 0.01 0.03 0.38 -0.75 4.62 4.29 1sh7A1 TRP 114 HB2 0.21 0.08 0.08 -0.04 3.23 3.56 1sh7A1 TRP 114 HB3 0.16 0.08 0.09 -0.04 3.23 3.51 1sh7A1 TRP 114 HD1 0.07 -0.02 -0.06 -0.04 7.22 7.17 1sh7A1 TRP 114 HE1 -0.06 0.01 -0.10 -0.04 10.20 10.01 1sh7A1 TRP 114 HE3 0.06 0.07 -0.43 -0.04 7.59 7.24 1sh7A1 TRP 114 HZ2 0.09 0.11 -0.13 -0.04 7.44 7.47 1sh7A1 TRP 114 HZ3 0.27 -0.00 -0.19 -0.04 7.13 7.17 1sh7A1 TRP 114 HH2 0.17 0.06 -0.08 -0.04 7.19 7.30 1sh7A1 VAL 115 H 0.30 0.44 -0.21 -0.55 8.24 8.22 1sh7A1 VAL 115 HA -0.19 0.02 0.41 -0.75 4.13 3.61 1sh7A1 VAL 115 HB 0.18 0.14 0.14 -0.04 2.12 2.54 1sh7A1 VAL 115 HG13 -0.29 -0.00 -0.19 -0.04 0.97 0.45 1sh7A1 VAL 115 HG23 0.20 0.00 -0.05 -0.04 0.95 1.06 1sh7A1 ALA 116 H 0.03 0.42 -0.09 -0.55 8.40 8.21 1sh7A1 ALA 116 HA -0.04 0.07 0.35 -0.75 4.34 3.96 1sh7A1 ALA 116 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.44 1sh7A1 GLN 117 H -0.16 0.41 -0.30 -0.55 8.47 7.88 1sh7A1 GLN 117 HA -0.15 0.06 0.31 -0.75 4.36 3.82 1sh7A1 GLN 117 HB2 -0.27 0.02 0.09 -0.04 2.15 1.95 1sh7A1 GLN 117 HB3 -0.20 -0.07 0.03 -0.04 2.02 1.74 1sh7A1 GLN 117 HG2 -0.09 -0.04 -0.01 -0.04 2.40 2.22 1sh7A1 GLN 117 HG3 -0.09 0.03 0.01 -0.04 2.39 2.30 1sh7A1 GLN 117 HE21 -0.02 -0.09 -0.08 -0.04 6.97 6.74 1sh7A1 GLN 117 HE22 -0.04 -0.01 -0.05 -0.04 7.69 7.56 1sh7A1 ASN 118 H -0.47 0.29 -0.30 -0.55 8.53 7.50 1sh7A1 ASN 118 HA -0.37 0.17 0.81 -0.75 4.76 4.62 1sh7A1 ASN 118 HB2 -1.66 0.09 0.00 -0.04 2.88 1.27 1sh7A1 ASN 118 HB3 -0.85 -0.10 0.03 -0.04 2.79 1.83 1sh7A1 ASN 118 HD21 -0.94 -0.12 -0.08 -0.04 7.03 5.85 1sh7A1 ASN 118 HD22 -1.64 0.43 0.09 -0.04 7.74 6.57 1sh7A1 ALA 119 H -0.32 0.40 -0.05 -0.55 8.40 7.89 1sh7A1 ALA 119 HA -0.09 -0.11 0.40 -0.75 4.34 3.78 1sh7A1 ALA 119 HB3 -0.17 0.01 -0.02 -0.04 1.41 1.19 1sh7A1 SER 120 H 0.09 -0.02 0.07 -0.55 8.46 8.06 1sh7A1 SER 120 HA -0.03 0.26 1.02 -0.75 4.49 4.99 1sh7A1 SER 120 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.89 1sh7A1 SER 120 HB3 -0.00 0.08 -0.06 -0.04 3.93 3.91 1sh7A1 GLY 121 H 0.01 -0.01 0.08 -0.55 8.43 7.97 1sh7A1 GLY 121 HA2 -0.00 0.12 0.66 -0.51 4.01 4.28 1sh7A1 GLY 121 HA3 -0.01 0.05 0.41 -0.51 4.01 3.95 1sh7A1 PRO 122 HA 0.01 0.12 0.54 -0.51 4.44 4.60 1sh7A1 PRO 122 HB2 -0.01 -0.08 0.14 -0.04 2.28 2.30 1sh7A1 PRO 122 HB3 0.00 0.09 0.15 -0.04 2.02 2.22 1sh7A1 PRO 122 HG2 -0.01 0.08 0.15 -0.04 2.03 2.21 1sh7A1 PRO 122 HG3 0.00 0.07 0.21 -0.04 2.03 2.27 1sh7A1 PRO 122 HD2 -0.03 0.23 0.33 -0.04 3.68 4.18 1sh7A1 PRO 122 HD3 -0.01 0.03 0.27 -0.04 3.65 3.90 1sh7A1 SER 123 H 0.03 0.28 0.30 -0.55 8.46 8.53 1sh7A1 SER 123 HA 0.08 0.26 1.06 -0.75 4.49 5.13 1sh7A1 SER 123 HB2 0.07 0.02 0.01 -0.04 3.95 4.01 1sh7A1 SER 123 HB3 0.26 -0.08 -0.04 -0.04 3.93 4.03 1sh7A1 VAL 124 H 0.06 0.59 0.42 -0.55 8.24 8.76 1sh7A1 VAL 124 HA -0.02 0.18 0.67 -0.75 4.13 4.21 1sh7A1 VAL 124 HB -0.01 0.06 -0.08 -0.04 2.12 2.05 1sh7A1 VAL 124 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.82 1sh7A1 VAL 124 HG23 -0.04 -0.00 -0.06 -0.04 0.95 0.80 1sh7A1 ALA 125 H -0.26 0.75 0.32 -0.55 8.40 8.67 1sh7A1 ALA 125 HA -0.10 0.18 1.11 -0.75 4.34 4.77 1sh7A1 ALA 125 HB3 -1.09 -0.00 0.01 -0.04 1.41 0.28 1sh7A1 ASN 126 H -0.07 0.75 0.38 -0.55 8.53 9.04 1sh7A1 ASN 126 HA -0.04 0.22 1.01 -0.75 4.76 5.20 1sh7A1 ASN 126 HB2 -0.03 0.06 -0.11 -0.04 2.88 2.75 1sh7A1 ASN 126 HB3 -0.01 -0.10 0.13 -0.04 2.79 2.77 1sh7A1 ASN 126 HD21 0.04 0.01 -0.19 -0.04 7.03 6.86 1sh7A1 ASN 126 HD22 0.03 -0.13 -0.32 -0.04 7.74 7.28 1sh7A1 MET 127 H 0.05 0.84 0.25 -0.55 8.47 9.06 1sh7A1 MET 127 HA 0.07 0.24 0.97 -0.75 4.52 5.04 1sh7A1 MET 127 HB2 0.12 0.06 0.24 -0.04 2.15 2.53 1sh7A1 MET 127 HB3 0.09 -0.04 0.12 -0.04 2.03 2.16 1sh7A1 MET 127 HG2 0.14 0.02 -0.05 -0.04 2.63 2.70 1sh7A1 MET 127 HG3 0.19 0.02 -0.25 -0.04 2.56 2.47 1sh7A1 MET 127 HE3 0.08 -0.02 -0.07 -0.04 2.10 2.06 1sh7A1 SER 128 H 0.09 0.27 -0.05 -0.55 8.46 8.22 1sh7A1 SER 128 HA 0.10 0.05 0.71 -0.75 4.49 4.59 1sh7A1 SER 128 HB2 0.15 -0.01 0.15 -0.04 3.95 4.19 1sh7A1 SER 128 HB3 0.26 -0.11 0.22 -0.04 3.93 4.26 1sh7A1 LEU 129 H 0.06 0.56 -0.06 -0.55 8.37 8.38 1sh7A1 LEU 129 HA 0.00 0.05 0.65 -0.75 4.35 4.30 1sh7A1 LEU 129 HB2 -0.01 -0.01 0.01 -0.04 1.64 1.59 1sh7A1 LEU 129 HB3 0.02 0.06 -0.40 -0.04 1.64 1.28 1sh7A1 LEU 129 HG 0.05 -0.04 -0.18 -0.04 1.64 1.43 1sh7A1 LEU 129 HD13 0.01 0.01 -0.30 -0.04 0.93 0.60 1sh7A1 LEU 129 HD23 0.03 0.05 -0.14 -0.04 0.89 0.80 1sh7A1 GLY 130 H -0.01 0.27 0.20 -0.55 8.43 8.34 1sh7A1 GLY 130 HA2 -0.00 0.16 0.40 -0.51 4.01 4.06 1sh7A1 GLY 130 HA3 -0.00 0.07 0.43 -0.51 4.01 4.01 1sh7A1 GLY 131 H -0.01 0.66 0.29 -0.55 8.43 8.82 1sh7A1 GLY 131 HA2 -0.02 0.11 0.56 -0.51 4.01 4.15 1sh7A1 GLY 131 HA3 -0.02 -0.04 0.44 -0.51 4.01 3.88 1sh7A1 GLY 132 H -0.02 0.07 0.17 -0.55 8.43 8.10 1sh7A1 GLY 132 HA2 -0.02 0.15 0.44 -0.51 4.01 4.06 1sh7A1 GLY 132 HA3 -0.02 0.05 0.37 -0.51 4.01 3.89 1sh7A1 GLN 133 H -0.02 0.19 0.17 -0.55 8.47 8.26 1sh7A1 GLN 133 HA -0.02 -0.01 0.33 -0.75 4.36 3.91 1sh7A1 GLN 133 HB2 -0.02 -0.02 0.13 -0.04 2.15 2.20 1sh7A1 GLN 133 HB3 -0.02 -0.03 -0.06 -0.04 2.02 1.87 1sh7A1 GLN 133 HG2 -0.02 0.07 -0.08 -0.04 2.40 2.32 1sh7A1 GLN 133 HG3 -0.03 0.09 -0.27 -0.04 2.39 2.14 1sh7A1 GLN 133 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.88 1sh7A1 GLN 133 HE22 -0.02 0.18 0.05 -0.04 7.69 7.85 1sh7A1 SER 134 H -0.02 0.20 0.10 -0.55 8.46 8.19 1sh7A1 SER 134 HA -0.02 0.16 0.72 -0.75 4.49 4.60 1sh7A1 SER 134 HB2 -0.02 0.18 -0.06 -0.04 3.95 4.02 1sh7A1 SER 134 HB3 -0.02 0.03 0.13 -0.04 3.93 4.02 1sh7A1 THR 135 H -0.02 0.26 0.08 -0.55 8.28 8.05 1sh7A1 THR 135 HA -0.03 0.13 0.55 -0.75 4.39 4.30 1sh7A1 THR 135 HB -0.02 0.07 0.10 -0.04 4.32 4.43 1sh7A1 THR 135 HG23 -0.02 0.03 0.02 -0.04 1.22 1.21 1sh7A1 ALA 136 H -0.02 0.07 -0.15 -0.55 8.40 7.74 1sh7A1 ALA 136 HA -0.03 0.16 0.38 -0.75 4.34 4.10 1sh7A1 ALA 136 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 1sh7A1 LEU 137 H -0.03 0.05 -0.17 -0.55 8.37 7.67 1sh7A1 LEU 137 HA -0.05 0.09 0.49 -0.75 4.35 4.13 1sh7A1 LEU 137 HB2 -0.03 -0.04 0.06 -0.04 1.64 1.59 1sh7A1 LEU 137 HB3 -0.03 0.05 0.06 -0.04 1.64 1.68 1sh7A1 LEU 137 HG -0.03 0.03 -0.23 -0.04 1.64 1.37 1sh7A1 LEU 137 HD13 -0.03 0.00 -0.06 -0.04 0.93 0.81 1sh7A1 LEU 137 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.69 1sh7A1 ASP 138 H -0.04 0.45 -0.15 -0.55 8.40 8.11 1sh7A1 ASP 138 HA -0.05 0.04 0.45 -0.75 4.63 4.31 1sh7A1 ASP 138 HB2 -0.04 0.07 0.18 -0.04 2.71 2.88 1sh7A1 ASP 138 HB3 -0.04 0.03 -0.00 -0.04 2.70 2.64 1sh7A1 SER 139 H -0.05 0.50 -0.22 -0.55 8.46 8.14 1sh7A1 SER 139 HA -0.06 0.04 0.46 -0.75 4.49 4.18 1sh7A1 SER 139 HB2 -0.04 0.00 0.18 -0.04 3.95 4.04 1sh7A1 SER 139 HB3 -0.04 0.00 0.03 -0.04 3.93 3.88 1sh7A1 ALA 140 H -0.07 0.42 -0.12 -0.55 8.40 8.09 1sh7A1 ALA 140 HA -0.08 0.07 0.45 -0.75 4.34 4.02 1sh7A1 ALA 140 HB3 -0.07 0.01 0.11 -0.04 1.41 1.42 1sh7A1 VAL 141 H -0.13 0.45 -0.20 -0.55 8.24 7.80 1sh7A1 VAL 141 HA -0.51 0.04 0.41 -0.75 4.13 3.31 1sh7A1 VAL 141 HB -0.15 0.06 0.17 -0.04 2.12 2.17 1sh7A1 VAL 141 HG13 -0.33 0.01 -0.12 -0.04 0.97 0.48 1sh7A1 VAL 141 HG23 -0.13 0.01 0.00 -0.04 0.95 0.79 1sh7A1 GLN 142 H -0.13 0.57 -0.07 -0.55 8.47 8.29 1sh7A1 GLN 142 HA -0.11 0.01 0.35 -0.75 4.36 3.85 1sh7A1 GLN 142 HB2 -0.07 0.05 0.15 -0.04 2.15 2.23 1sh7A1 GLN 142 HB3 -0.07 0.09 0.15 -0.04 2.02 2.15 1sh7A1 GLN 142 HG2 -0.05 0.02 -0.11 -0.04 2.40 2.23 1sh7A1 GLN 142 HG3 -0.05 -0.04 0.05 -0.04 2.39 2.32 1sh7A1 GLN 142 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 1sh7A1 GLN 142 HE22 -0.04 -0.07 0.02 -0.04 7.69 7.57 1sh7A1 GLY 143 H -0.11 0.52 -0.27 -0.55 8.43 8.02 1sh7A1 GLY 143 HA2 -0.07 0.01 0.47 -0.51 4.01 3.92 1sh7A1 GLY 143 HA3 -0.08 0.06 0.28 -0.51 4.01 3.76 1sh7A1 ALA 144 H -0.21 0.48 -0.10 -0.55 8.40 8.02 1sh7A1 ALA 144 HA -0.05 0.04 0.47 -0.75 4.34 4.04 1sh7A1 ALA 144 HB3 -0.23 0.01 0.08 -0.04 1.41 1.22 1sh7A1 ILE 145 H -0.21 0.45 -0.19 -0.55 8.25 7.75 1sh7A1 ILE 145 HA 0.07 0.34 0.47 -0.75 4.18 4.30 1sh7A1 ILE 145 HB -0.08 0.06 0.13 -0.04 1.89 1.96 1sh7A1 ILE 145 HG12 0.13 -0.04 0.07 -0.04 1.49 1.60 1sh7A1 ILE 145 HG13 -0.30 0.03 0.03 -0.04 1.21 0.92 1sh7A1 ILE 145 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.81 1sh7A1 ILE 145 HD13 -0.07 -0.03 -0.28 -0.04 0.88 0.47 1sh7A1 GLN 146 H -0.05 0.51 -0.05 -0.55 8.47 8.34 1sh7A1 GLN 146 HA -0.01 -0.02 0.51 -0.75 4.36 4.09 1sh7A1 GLN 146 HB2 -0.03 -0.03 0.15 -0.04 2.15 2.20 1sh7A1 GLN 146 HB3 -0.04 0.13 0.15 -0.04 2.02 2.22 1sh7A1 GLN 146 HG2 -0.02 0.04 -0.11 -0.04 2.40 2.27 1sh7A1 GLN 146 HG3 -0.02 0.00 0.10 -0.04 2.39 2.43 1sh7A1 GLN 146 HE21 -0.02 -0.06 -0.01 -0.04 6.97 6.84 1sh7A1 GLN 146 HE22 -0.02 0.04 -0.03 -0.04 7.69 7.64 1sh7A1 SER 147 H -0.02 0.30 -0.47 -0.55 8.46 7.72 1sh7A1 SER 147 HA -0.02 -0.02 0.41 -0.75 4.49 4.11 1sh7A1 SER 147 HB2 -0.03 -0.03 0.12 -0.04 3.95 3.97 1sh7A1 SER 147 HB3 -0.03 -0.00 0.17 -0.04 3.93 4.03 1sh7A1 GLY 148 H 0.02 0.30 -0.46 -0.55 8.43 7.75 1sh7A1 GLY 148 HA2 0.02 -0.07 0.27 -0.51 4.01 3.72 1sh7A1 GLY 148 HA3 0.01 0.18 0.85 -0.51 4.01 4.55 1sh7A1 VAL 149 H 0.08 0.33 0.10 -0.55 8.24 8.20 1sh7A1 VAL 149 HA 0.06 0.24 0.92 -0.75 4.13 4.59 1sh7A1 VAL 149 HB 0.23 -0.02 -0.04 -0.04 2.12 2.25 1sh7A1 VAL 149 HG13 -0.04 -0.01 -0.33 -0.04 0.97 0.55 1sh7A1 VAL 149 HG23 -0.01 0.03 -0.21 -0.04 0.95 0.72 1sh7A1 SER 150 H 0.06 0.31 0.18 -0.55 8.46 8.46 1sh7A1 SER 150 HA 0.14 0.06 0.55 -0.75 4.49 4.49 1sh7A1 SER 150 HB2 0.03 0.04 0.16 -0.04 3.95 4.14 1sh7A1 SER 150 HB3 0.06 -0.02 -0.00 -0.04 3.93 3.93 1sh7A1 PHE 151 H 0.24 0.23 0.21 -0.55 8.34 8.46 1sh7A1 PHE 151 HA 0.03 0.22 1.01 -0.75 4.62 5.13 1sh7A1 PHE 151 HB2 0.01 0.01 0.09 -0.04 3.15 3.21 1sh7A1 PHE 151 HB3 0.01 -0.05 -0.12 -0.04 3.06 2.87 1sh7A1 PHE 151 HD2 0.01 0.10 -0.29 -0.04 7.28 7.06 1sh7A1 PHE 151 HE2 -0.00 0.00 -0.16 -0.04 7.38 7.18 1sh7A1 PHE 151 HZ -0.01 0.03 -0.04 -0.04 7.32 7.27 1sh7A1 MET 152 H -0.02 0.69 0.33 -0.55 8.47 8.92 1sh7A1 MET 152 HA 0.05 0.31 0.91 -0.75 4.52 5.04 1sh7A1 MET 152 HB2 0.00 -0.14 0.12 -0.04 2.15 2.10 1sh7A1 MET 152 HB3 0.02 0.03 0.03 -0.04 2.03 2.07 1sh7A1 MET 152 HG2 -0.02 0.09 -0.06 -0.04 2.63 2.60 1sh7A1 MET 152 HG3 -0.02 -0.08 -0.15 -0.04 2.56 2.27 1sh7A1 MET 152 HE3 0.03 0.04 -0.36 -0.04 2.10 1.78 1sh7A1 LEU 153 H 0.05 0.79 0.35 -0.55 8.37 9.01 1sh7A1 LEU 153 HA 0.07 0.19 0.93 -0.75 4.35 4.78 1sh7A1 LEU 153 HB2 0.04 0.02 -0.12 -0.04 1.64 1.55 1sh7A1 LEU 153 HB3 0.05 -0.03 -0.15 -0.04 1.64 1.47 1sh7A1 LEU 153 HG 0.11 0.04 -0.44 -0.04 1.64 1.31 1sh7A1 LEU 153 HD13 0.04 0.04 -0.23 -0.04 0.93 0.73 1sh7A1 LEU 153 HD23 0.17 0.00 -0.26 -0.04 0.89 0.77 1sh7A1 ALA 154 H 0.06 0.41 0.33 -0.55 8.40 8.66 1sh7A1 ALA 154 HA 0.06 0.17 0.66 -0.75 4.34 4.47 1sh7A1 ALA 154 HB3 0.07 -0.06 -0.05 -0.04 1.41 1.33 1sh7A1 ALA 155 H 0.04 0.51 0.29 -0.55 8.40 8.70 1sh7A1 ALA 155 HA -0.01 0.13 0.31 -0.75 4.34 4.01 1sh7A1 ALA 155 HB3 -0.01 -0.02 -0.12 -0.04 1.41 1.22 1sh7A1 GLY 156 H 0.06 -0.05 -0.13 -0.55 8.43 7.77 1sh7A1 GLY 156 HA2 0.03 0.01 0.21 -0.51 4.01 3.75 1sh7A1 GLY 156 HA3 -0.00 0.25 0.71 -0.51 4.01 4.46 1sh7A1 ASN 157 H 0.04 0.21 0.08 -0.55 8.53 8.31 1sh7A1 ASN 157 HA 0.28 0.25 0.83 -0.75 4.76 5.36 1sh7A1 ASN 157 HB2 0.01 0.08 0.10 -0.04 2.88 3.03 1sh7A1 ASN 157 HB3 0.00 0.05 0.17 -0.04 2.79 2.97 1sh7A1 ASN 157 HD21 -0.00 -0.10 0.03 -0.04 7.03 6.91 1sh7A1 ASN 157 HD22 -0.04 0.14 0.03 -0.04 7.74 7.83 1sh7A1 SER 158 H 0.03 0.06 -0.13 -0.55 8.46 7.88 1sh7A1 SER 158 HA 0.07 0.21 0.73 -0.75 4.49 4.75 1sh7A1 SER 158 HB2 -0.04 -0.03 -0.05 -0.04 3.95 3.78 1sh7A1 SER 158 HB3 0.01 0.07 0.07 -0.04 3.93 4.04 1sh7A1 ASN 159 H 0.14 0.52 -0.41 -0.55 8.53 8.23 1sh7A1 ASN 159 HA 0.25 0.27 -0.10 -0.75 4.76 4.43 1sh7A1 ASN 159 HB2 0.18 0.03 -0.04 -0.04 2.88 3.01 1sh7A1 ASN 159 HB3 0.17 0.06 -0.02 -0.04 2.79 2.96 1sh7A1 ASN 159 HD21 0.13 -0.06 0.03 -0.04 7.03 7.09 1sh7A1 ASN 159 HD22 0.14 -0.05 0.04 -0.04 7.74 7.83 1sh7A1 ALA 160 H -0.24 -0.03 -0.31 -0.55 8.40 7.27 1sh7A1 ALA 160 HA -0.24 0.22 0.73 -0.75 4.34 4.30 1sh7A1 ALA 160 HB3 -0.16 0.01 -0.13 -0.04 1.41 1.09 1sh7A1 ASP 161 H -0.71 0.16 0.10 -0.55 8.40 7.40 1sh7A1 ASP 161 HA -1.24 0.25 0.57 -0.75 4.63 3.47 1sh7A1 ASP 161 HB2 -0.41 0.07 0.13 -0.04 2.71 2.46 1sh7A1 ASP 161 HB3 -0.26 -0.03 0.15 -0.04 2.70 2.52 1sh7A1 ALA 162 H -0.34 0.66 0.34 -0.55 8.40 8.52 1sh7A1 ALA 162 HA -0.17 0.10 0.32 -0.75 4.34 3.84 1sh7A1 ALA 162 HB3 -0.10 -0.00 -0.05 -0.04 1.41 1.22 1sh7A1 CYS 163 H -0.12 0.02 -0.36 -0.55 8.50 7.50 1sh7A1 CYS 163 HA -0.05 0.16 0.37 -0.75 4.58 4.31 1sh7A1 CYS 163 HB2 -0.04 -0.03 0.01 -0.04 2.97 2.87 1sh7A1 CYS 163 HB3 -0.02 0.05 0.09 -0.04 2.97 3.04 1sh7A1 ASN 164 H -0.11 0.40 -0.49 -0.55 8.53 7.78 1sh7A1 ASN 164 HA -0.04 0.11 0.66 -0.75 4.76 4.74 1sh7A1 ASN 164 HB2 -0.09 0.11 0.04 -0.04 2.88 2.90 1sh7A1 ASN 164 HB3 -0.05 -0.06 0.15 -0.04 2.79 2.79 1sh7A1 ASN 164 HD21 -0.04 -0.01 -0.00 -0.04 7.03 6.95 1sh7A1 ASN 164 HD22 -0.08 0.00 0.04 -0.04 7.74 7.65 1sh7A1 THR 165 H -0.06 0.51 -0.34 -0.55 8.28 7.85 1sh7A1 THR 165 HA -0.04 0.23 0.78 -0.75 4.39 4.62 1sh7A1 THR 165 HB -0.06 0.23 0.13 -0.04 4.32 4.58 1sh7A1 THR 165 HG23 -0.02 -0.07 -0.20 -0.04 1.22 0.89 1sh7A1 SER 166 H -0.02 0.57 0.03 -0.55 8.46 8.49 1sh7A1 SER 166 HA -0.02 0.07 0.72 -0.75 4.49 4.50 1sh7A1 SER 166 HB2 -0.02 0.30 0.09 -0.04 3.95 4.27 1sh7A1 SER 166 HB3 -0.02 -0.01 -0.01 -0.04 3.93 3.85 1sh7A1 PRO 167 HA -0.02 -0.01 0.32 -0.51 4.44 4.22 1sh7A1 PRO 167 HB2 0.00 0.09 0.01 -0.04 2.28 2.35 1sh7A1 PRO 167 HB3 -0.01 -0.01 -0.00 -0.04 2.02 1.95 1sh7A1 PRO 167 HG2 0.04 0.12 -0.03 -0.04 2.03 2.12 1sh7A1 PRO 167 HG3 0.05 0.02 0.02 -0.04 2.03 2.07 1sh7A1 PRO 167 HD2 0.01 0.29 0.36 -0.04 3.68 4.30 1sh7A1 PRO 167 HD3 0.01 -0.01 0.09 -0.04 3.65 3.70 1sh7A1 ALA 168 H -0.00 0.12 -0.30 -0.55 8.40 7.67 1sh7A1 ALA 168 HA 0.01 0.02 0.14 -0.75 4.34 3.75 1sh7A1 ALA 168 HB3 -0.02 0.07 -0.04 -0.04 1.41 1.39 1sh7A1 ARG 169 H -0.02 0.23 -0.24 -0.55 8.46 7.88 1sh7A1 ARG 169 HA -0.02 0.09 0.34 -0.75 4.34 4.00 1sh7A1 ARG 169 HB2 -0.02 -0.06 0.15 -0.04 1.90 1.92 1sh7A1 ARG 169 HB3 -0.03 0.07 0.10 -0.04 1.80 1.90 1sh7A1 ARG 169 HG2 -0.02 -0.06 -0.02 -0.04 1.67 1.52 1sh7A1 ARG 169 HG3 -0.02 -0.06 -0.23 -0.04 1.67 1.33 1sh7A1 ARG 169 HD2 -0.02 0.06 0.03 -0.04 3.22 3.25 1sh7A1 ARG 169 HD3 -0.03 0.02 -0.18 -0.04 3.22 2.99 1sh7A1 VAL 170 H -0.02 0.42 -0.27 -0.55 8.24 7.83 1sh7A1 VAL 170 HA -0.02 -0.01 0.37 -0.75 4.13 3.71 1sh7A1 VAL 170 HB -0.02 0.10 0.12 -0.04 2.12 2.28 1sh7A1 VAL 170 HG13 -0.05 -0.06 -0.13 -0.04 0.97 0.69 1sh7A1 VAL 170 HG23 -0.05 -0.03 0.13 -0.04 0.95 0.96 1sh7A1 PRO 171 HA -0.00 0.16 0.39 -0.51 4.44 4.47 1sh7A1 PRO 171 HB2 -0.01 -0.05 0.13 -0.04 2.28 2.32 1sh7A1 PRO 171 HB3 -0.00 0.04 0.13 -0.04 2.02 2.14 1sh7A1 PRO 171 HG2 -0.01 -0.03 0.12 -0.04 2.03 2.07 1sh7A1 PRO 171 HG3 -0.01 0.08 0.16 -0.04 2.03 2.23 1sh7A1 PRO 171 HD2 -0.02 -0.02 0.22 -0.04 3.68 3.82 1sh7A1 PRO 171 HD3 -0.02 0.19 0.29 -0.04 3.65 4.07 1sh7A1 SER 172 H -0.01 -0.01 -0.22 -0.55 8.46 7.67 1sh7A1 SER 172 HA 0.01 0.14 0.22 -0.75 4.49 4.11 1sh7A1 SER 172 HB2 0.00 0.00 0.08 -0.04 3.95 4.00 1sh7A1 SER 172 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.88 1sh7A1 GLY 173 H 0.00 0.31 -0.47 -0.55 8.43 7.74 1sh7A1 GLY 173 HA2 0.07 0.05 0.71 -0.51 4.01 4.33 1sh7A1 GLY 173 HA3 0.04 -0.04 0.22 -0.51 4.01 3.72 1sh7A1 VAL 174 H 0.07 0.61 0.33 -0.55 8.24 8.70 1sh7A1 VAL 174 HA 0.03 0.18 0.90 -0.75 4.13 4.49 1sh7A1 VAL 174 HB 0.04 -0.08 0.20 -0.04 2.12 2.25 1sh7A1 VAL 174 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.81 1sh7A1 VAL 174 HG23 0.05 0.02 -0.05 -0.04 0.95 0.92 1sh7A1 THR 175 H 0.00 0.26 0.16 -0.55 8.28 8.15 1sh7A1 THR 175 HA 0.01 0.21 0.67 -0.75 4.39 4.53 1sh7A1 THR 175 HB -0.02 0.01 0.32 -0.04 4.32 4.59 1sh7A1 THR 175 HG23 -0.02 -0.06 -0.26 -0.04 1.22 0.84 1sh7A1 VAL 176 H 0.01 0.48 0.34 -0.55 8.24 8.51 1sh7A1 VAL 176 HA -0.05 0.39 0.82 -0.75 4.13 4.54 1sh7A1 VAL 176 HB 0.04 -0.14 0.10 -0.04 2.12 2.08 1sh7A1 VAL 176 HG13 0.05 0.05 -0.34 -0.04 0.97 0.69 1sh7A1 VAL 176 HG23 0.02 0.05 -0.17 -0.04 0.95 0.81 1sh7A1 GLY 177 H -0.22 0.59 0.35 -0.55 8.43 8.60 1sh7A1 GLY 177 HA2 0.05 -0.01 0.88 -0.51 4.01 4.42 1sh7A1 GLY 177 HA3 -0.16 0.15 0.38 -0.51 4.01 3.87 1sh7A1 SER 178 H 0.26 0.21 0.24 -0.55 8.46 8.62 1sh7A1 SER 178 HA 0.21 0.41 0.84 -0.75 4.49 5.21 1sh7A1 SER 178 HB2 0.29 -0.07 -0.13 -0.04 3.95 4.00 1sh7A1 SER 178 HB3 0.11 -0.05 0.08 -0.04 3.93 4.03 1sh7A1 THR 179 H 0.20 0.50 0.29 -0.55 8.28 8.72 1sh7A1 THR 179 HA 0.00 0.11 0.99 -0.75 4.39 4.74 1sh7A1 THR 179 HB 0.04 0.12 -0.06 -0.04 4.32 4.37 1sh7A1 THR 179 HG23 -0.08 0.00 -0.34 -0.04 1.22 0.76 1sh7A1 THR 180 H -0.05 0.67 0.15 -0.55 8.28 8.50 1sh7A1 THR 180 HA -0.05 0.15 0.99 -0.75 4.39 4.72 1sh7A1 THR 180 HB -0.29 -0.03 0.16 -0.04 4.32 4.12 1sh7A1 THR 180 HG23 -0.08 0.05 -0.08 -0.04 1.22 1.07 1sh7A1 SER 181 H -1.13 0.18 0.14 -0.55 8.46 7.10 1sh7A1 SER 181 HA -0.88 0.20 0.39 -0.75 4.49 3.44 1sh7A1 SER 181 HB2 -0.54 0.07 0.13 -0.04 3.95 3.56 1sh7A1 SER 181 HB3 -2.30 0.01 0.10 -0.04 3.93 1.70 1sh7A1 SER 182 H -0.31 -0.04 -0.33 -0.55 8.46 7.23 1sh7A1 SER 182 HA -0.13 0.25 0.79 -0.75 4.49 4.66 1sh7A1 SER 182 HB2 -0.10 0.09 0.14 -0.04 3.95 4.04 1sh7A1 SER 182 HB3 -0.15 -0.02 0.05 -0.04 3.93 3.77 1sh7A1 ASP 183 H -0.12 0.33 -0.37 -0.55 8.40 7.69 1sh7A1 ASP 183 HA -0.03 0.09 0.20 -0.75 4.63 4.13 1sh7A1 ASP 183 HB2 -0.04 0.13 -0.11 -0.04 2.71 2.64 1sh7A1 ASP 183 HB3 -0.04 0.15 0.21 -0.04 2.70 2.97 1sh7A1 SER 184 H -0.11 -0.10 -0.46 -0.55 8.46 7.24 1sh7A1 SER 184 HA -0.13 0.10 0.84 -0.75 4.49 4.55 1sh7A1 SER 184 HB2 -0.09 0.01 -0.01 -0.04 3.95 3.82 1sh7A1 SER 184 HB3 -0.11 -0.19 -0.05 -0.04 3.93 3.54 1sh7A1 ARG 185 H -0.22 0.66 0.18 -0.55 8.46 8.53 1sh7A1 ARG 185 HA -0.24 0.08 0.68 -0.75 4.34 4.10 1sh7A1 ARG 185 HB2 -0.32 -0.01 -0.03 -0.04 1.90 1.51 1sh7A1 ARG 185 HB3 -0.11 -0.00 0.08 -0.04 1.80 1.73 1sh7A1 ARG 185 HG2 -0.00 0.16 -0.15 -0.04 1.67 1.64 1sh7A1 ARG 185 HG3 0.19 -0.08 0.07 -0.04 1.67 1.81 1sh7A1 ARG 185 HD2 0.31 0.07 -0.11 -0.04 3.22 3.45 1sh7A1 ARG 185 HD3 0.20 -0.02 -0.01 -0.04 3.22 3.35 1sh7A1 SER 186 H -0.12 0.53 0.21 -0.55 8.46 8.54 1sh7A1 SER 186 HA -0.21 0.01 0.43 -0.75 4.49 3.97 1sh7A1 SER 186 HB2 -0.93 -0.05 -0.02 -0.04 3.95 2.91 1sh7A1 SER 186 HB3 -1.01 -0.07 -0.06 -0.04 3.93 2.76 1sh7A1 SER 187 H -0.17 0.10 0.12 -0.55 8.46 7.96 1sh7A1 SER 187 HA -0.05 0.20 0.18 -0.75 4.49 4.07 1sh7A1 SER 187 HB2 0.03 0.06 0.04 -0.04 3.95 4.03 1sh7A1 SER 187 HB3 -0.02 0.04 0.09 -0.04 3.93 4.00 1sh7A1 PHE 188 H -0.60 -0.08 -0.42 -0.55 8.34 6.69 1sh7A1 PHE 188 HA 0.08 0.22 0.55 -0.75 4.62 4.71 1sh7A1 PHE 188 HB2 0.06 0.16 0.08 -0.04 3.15 3.41 1sh7A1 PHE 188 HB3 0.06 0.02 0.00 -0.04 3.06 3.10 1sh7A1 PHE 188 HD2 0.07 0.01 -0.24 -0.04 7.28 7.07 1sh7A1 PHE 188 HE2 0.08 -0.07 -0.13 -0.04 7.38 7.22 1sh7A1 PHE 188 HZ 0.10 0.01 -0.29 -0.04 7.32 7.10 1sh7A1 SER 189 H -0.32 0.47 -0.28 -0.55 8.46 7.78 1sh7A1 SER 189 HA 0.24 -0.11 0.38 -0.75 4.49 4.24 1sh7A1 SER 189 HB2 -0.08 -0.16 0.22 -0.04 3.95 3.88 1sh7A1 SER 189 HB3 0.12 0.19 0.14 -0.04 3.93 4.34 1sh7A1 ASN 190 H 0.10 0.50 0.30 -0.55 8.53 8.88 1sh7A1 ASN 190 HA -0.24 0.02 0.56 -0.75 4.76 4.34 1sh7A1 ASN 190 HB2 -0.05 -0.05 -0.23 -0.04 2.88 2.51 1sh7A1 ASN 190 HB3 -0.24 0.01 0.02 -0.04 2.79 2.54 1sh7A1 ASN 190 HD21 -0.08 -0.13 -0.15 -0.04 7.03 6.63 1sh7A1 ASN 190 HD22 -0.10 0.53 -0.01 -0.04 7.74 8.12 1sh7A1 TRP 191 H -0.55 0.43 0.33 -0.55 7.97 7.62 1sh7A1 TRP 191 HA 0.04 0.15 0.69 -0.75 4.62 4.75 1sh7A1 TRP 191 HB2 0.08 0.09 -0.01 -0.04 3.23 3.34 1sh7A1 TRP 191 HB3 0.11 0.13 -0.24 -0.04 3.23 3.19 1sh7A1 TRP 191 HD1 0.05 0.21 -0.23 -0.04 7.22 7.22 1sh7A1 TRP 191 HE1 0.03 0.37 -0.49 -0.04 10.20 10.06 1sh7A1 TRP 191 HE3 0.03 0.04 -0.42 -0.04 7.59 7.20 1sh7A1 TRP 191 HZ2 0.02 0.08 -0.02 -0.04 7.44 7.48 1sh7A1 TRP 191 HZ3 0.02 -0.05 -0.04 -0.04 7.13 7.02 1sh7A1 TRP 191 HH2 0.02 -0.01 -0.02 -0.04 7.19 7.13 1sh7A1 GLY 192 H 0.38 0.25 -0.04 -0.55 8.43 8.48 1sh7A1 GLY 192 HA2 0.38 0.21 0.27 -0.51 4.01 4.36 1sh7A1 GLY 192 HA3 0.27 -0.03 0.75 -0.51 4.01 4.49 1sh7A1 SER 193 H 0.13 0.10 0.20 -0.55 8.46 8.34 1sh7A1 SER 193 HA 0.06 0.15 0.40 -0.75 4.49 4.34 1sh7A1 SER 193 HB2 0.04 0.07 0.11 -0.04 3.95 4.12 1sh7A1 SER 193 HB3 0.07 0.00 0.17 -0.04 3.93 4.13 1sh7A1 CYS 194 H 0.01 -0.09 -0.31 -0.55 8.50 7.56 1sh7A1 CYS 194 HA -0.00 0.24 0.66 -0.75 4.58 4.72 1sh7A1 CYS 194 HB2 -0.03 -0.21 -0.20 -0.04 2.97 2.48 1sh7A1 CYS 194 HB3 -0.02 0.20 -0.11 -0.04 2.97 2.99 1sh7A1 VAL 195 H -0.01 0.27 -0.34 -0.55 8.24 7.61 1sh7A1 VAL 195 HA -0.06 0.05 0.50 -0.75 4.13 3.87 1sh7A1 VAL 195 HB -0.08 0.11 0.04 -0.04 2.12 2.15 1sh7A1 VAL 195 HG13 -0.36 -0.01 -0.19 -0.04 0.97 0.37 1sh7A1 VAL 195 HG23 -0.05 -0.04 -0.32 -0.04 0.95 0.50 1sh7A1 ASP 196 H -0.05 0.48 0.35 -0.55 8.40 8.63 1sh7A1 ASP 196 HA -0.01 0.11 0.52 -0.75 4.63 4.49 1sh7A1 ASP 196 HB2 -0.01 -0.03 0.15 -0.04 2.71 2.79 1sh7A1 ASP 196 HB3 0.01 -0.00 0.03 -0.04 2.70 2.69 1sh7A1 LEU 197 H -0.11 0.33 0.22 -0.55 8.37 8.27 1sh7A1 LEU 197 HA -0.05 0.14 0.41 -0.75 4.35 4.10 1sh7A1 LEU 197 HB2 0.07 0.05 -0.05 -0.04 1.64 1.67 1sh7A1 LEU 197 HB3 0.03 0.14 -0.27 -0.04 1.64 1.50 1sh7A1 LEU 197 HG 0.04 0.03 -0.43 -0.04 1.64 1.24 1sh7A1 LEU 197 HD13 0.07 0.00 -0.21 -0.04 0.93 0.75 1sh7A1 LEU 197 HD23 0.01 -0.02 -0.23 -0.04 0.89 0.61 1sh7A1 PHE 198 H 0.19 0.75 0.36 -0.55 8.34 9.08 1sh7A1 PHE 198 HA 0.06 0.10 0.79 -0.75 4.62 4.82 1sh7A1 PHE 198 HB2 0.05 0.10 0.05 -0.04 3.15 3.31 1sh7A1 PHE 198 HB3 0.06 -0.07 -0.21 -0.04 3.06 2.80 1sh7A1 PHE 198 HD2 0.05 0.02 -0.24 -0.04 7.28 7.07 1sh7A1 PHE 198 HE2 0.06 0.07 -0.09 -0.04 7.38 7.38 1sh7A1 PHE 198 HZ 0.09 0.05 -0.02 -0.04 7.32 7.40 1sh7A1 ALA 199 H 0.19 0.61 0.33 -0.55 8.40 8.97 1sh7A1 ALA 199 HA 0.06 0.15 0.57 -0.75 4.34 4.37 1sh7A1 ALA 199 HB3 0.03 0.01 -0.03 -0.04 1.41 1.38 1sh7A1 PRO 200 HA 0.13 0.01 0.49 -0.51 4.44 4.55 1sh7A1 PRO 200 HB2 -1.43 0.02 0.09 -0.04 2.28 0.93 1sh7A1 PRO 200 HB3 -1.80 -0.03 0.03 -0.04 2.02 0.18 1sh7A1 PRO 200 HG2 -0.60 0.28 0.15 -0.04 2.03 1.81 1sh7A1 PRO 200 HG3 -0.27 0.06 0.03 -0.04 2.03 1.80 1sh7A1 PRO 200 HD2 -0.45 0.14 0.18 -0.04 3.68 3.50 1sh7A1 PRO 200 HD3 -0.10 0.20 0.16 -0.04 3.65 3.87 1sh7A1 GLY 201 H 0.30 0.42 0.42 -0.55 8.43 9.03 1sh7A1 GLY 201 HA2 0.17 0.20 0.68 -0.51 4.01 4.55 1sh7A1 GLY 201 HA3 0.24 -0.06 0.30 -0.51 4.01 3.99 1sh7A1 SER 202 H 0.47 0.38 0.25 -0.55 8.46 9.01 1sh7A1 SER 202 HA 0.33 -0.00 0.85 -0.75 4.49 4.91 1sh7A1 SER 202 HB2 0.20 0.03 0.13 -0.04 3.95 4.27 1sh7A1 SER 202 HB3 0.16 0.05 0.01 -0.04 3.93 4.10 1sh7A1 GLN 203 H 0.20 0.08 -0.04 -0.55 8.47 8.16 1sh7A1 GLN 203 HA 0.14 0.01 0.13 -0.75 4.36 3.89 1sh7A1 GLN 203 HB2 0.21 0.07 -0.27 -0.04 2.15 2.12 1sh7A1 GLN 203 HB3 0.17 0.02 0.12 -0.04 2.02 2.29 1sh7A1 GLN 203 HG2 0.06 0.06 -0.04 -0.04 2.40 2.44 1sh7A1 GLN 203 HG3 0.10 -0.04 -0.04 -0.04 2.39 2.37 1sh7A1 GLN 203 HE21 0.03 0.01 -0.05 -0.04 6.97 6.93 1sh7A1 GLN 203 HE22 0.11 -0.06 -0.05 -0.04 7.69 7.65 1sh7A1 ILE 204 H 0.17 0.65 0.04 -0.55 8.25 8.57 1sh7A1 ILE 204 HA 0.07 0.13 0.91 -0.75 4.18 4.53 1sh7A1 ILE 204 HB 0.22 -0.00 0.06 -0.04 1.89 2.13 1sh7A1 ILE 204 HG12 0.20 -0.13 -0.64 -0.04 1.49 0.88 1sh7A1 ILE 204 HG13 0.17 0.13 -0.28 -0.04 1.21 1.19 1sh7A1 ILE 204 HG23 0.03 0.02 -0.21 -0.04 0.93 0.73 1sh7A1 ILE 204 HD13 -0.22 0.00 -0.34 -0.04 0.88 0.28 1sh7A1 LYS 205 H -0.06 0.14 0.16 -0.55 8.42 8.10 1sh7A1 LYS 205 HA -0.02 0.17 0.77 -0.75 4.32 4.49 1sh7A1 LYS 205 HB2 -0.17 -0.03 0.03 -0.04 1.87 1.66 1sh7A1 LYS 205 HB3 -0.46 0.01 0.09 -0.04 1.79 1.40 1sh7A1 LYS 205 HG2 -0.63 0.03 -0.28 -0.04 1.46 0.54 1sh7A1 LYS 205 HG3 -0.20 -0.05 -0.14 -0.04 1.46 1.03 1sh7A1 LYS 205 HD2 -0.26 -0.01 -0.07 -0.04 1.69 1.30 1sh7A1 LYS 205 HD3 -0.85 0.04 -0.09 -0.04 1.68 0.74 1sh7A1 LYS 205 HE2 -0.61 -0.01 -0.14 -0.04 2.99 2.19 1sh7A1 LYS 205 HE3 -0.19 -0.06 -0.13 -0.04 2.99 2.57 1sh7A1 SER 206 H -0.07 0.55 0.38 -0.55 8.46 8.77 1sh7A1 SER 206 HA -0.11 0.10 0.51 -0.75 4.49 4.23 1sh7A1 SER 206 HB2 -0.60 0.10 -0.39 -0.04 3.95 3.02 1sh7A1 SER 206 HB3 -1.60 -0.04 -0.04 -0.04 3.93 2.21 1sh7A1 ALA 207 H -0.11 0.11 0.11 -0.55 8.40 7.96 1sh7A1 ALA 207 HA -0.26 0.20 0.48 -0.75 4.34 4.01 1sh7A1 ALA 207 HB3 -0.80 0.02 0.03 -0.04 1.41 0.62 1sh7A1 TRP 208 H 0.10 0.58 0.15 -0.55 7.97 8.26 1sh7A1 TRP 208 HA 0.10 0.18 0.66 -0.75 4.62 4.81 1sh7A1 TRP 208 HB2 0.05 0.08 -0.43 -0.04 3.23 2.88 1sh7A1 TRP 208 HB3 -0.05 -0.12 -0.30 -0.04 3.23 2.72 1sh7A1 TRP 208 HD1 -0.16 -0.03 -0.09 -0.04 7.22 6.90 1sh7A1 TRP 208 HE1 0.16 0.08 -0.02 -0.04 10.20 10.38 1sh7A1 TRP 208 HE3 0.17 0.24 0.02 -0.04 7.59 7.98 1sh7A1 TRP 208 HZ2 0.13 0.10 0.06 -0.04 7.44 7.69 1sh7A1 TRP 208 HZ3 -0.05 0.01 -0.27 -0.04 7.13 6.78 1sh7A1 TRP 208 HH2 0.05 0.01 -0.07 -0.04 7.19 7.14 1sh7A1 TYR 209 H -0.74 0.17 0.06 -0.55 8.29 7.22 1sh7A1 TYR 209 HA -0.10 0.02 0.22 -0.75 4.56 3.95 1sh7A1 TYR 209 HB2 -0.21 0.27 0.00 -0.04 3.06 3.09 1sh7A1 TYR 209 HB3 -0.49 -0.26 -0.04 -0.04 2.98 2.15 1sh7A1 TYR 209 HD2 -0.82 -0.00 -0.21 -0.04 7.15 6.08 1sh7A1 TYR 209 HE2 -0.03 0.07 -0.11 -0.04 6.85 6.74 1sh7A1 ASP 210 H -0.49 0.02 -0.41 -0.55 8.40 6.97 1sh7A1 ASP 210 HA -0.30 0.21 0.58 -0.75 4.63 4.38 1sh7A1 ASP 210 HB2 -0.18 0.09 0.12 -0.04 2.71 2.70 1sh7A1 ASP 210 HB3 -0.61 0.02 0.01 -0.04 2.70 2.08 1sh7A1 GLY 211 H 0.00 0.37 -0.41 -0.55 8.43 7.85 1sh7A1 GLY 211 HA2 -0.29 -0.05 0.33 -0.51 4.01 3.49 1sh7A1 GLY 211 HA3 -0.17 0.20 0.75 -0.51 4.01 4.28 1sh7A1 GLY 212 H -0.02 -0.07 -0.39 -0.55 8.43 7.41 1sh7A1 GLY 212 HA2 -0.16 0.23 0.68 -0.51 4.01 4.25 1sh7A1 GLY 212 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 1sh7A1 TYR 213 H 0.13 0.25 0.16 -0.55 8.29 8.28 1sh7A1 TYR 213 HA 0.16 0.19 0.84 -0.75 4.56 4.99 1sh7A1 TYR 213 HB2 0.01 -0.02 -0.07 -0.04 3.06 2.95 1sh7A1 TYR 213 HB3 -0.04 0.06 -0.02 -0.04 2.98 2.95 1sh7A1 TYR 213 HD2 0.09 -0.02 -0.34 -0.04 7.15 6.84 1sh7A1 TYR 213 HE2 0.16 -0.02 -0.08 -0.04 6.85 6.87 1sh7A1 LYS 214 H 0.15 0.69 0.26 -0.55 8.42 8.98 1sh7A1 LYS 214 HA -0.21 0.09 0.53 -0.75 4.32 3.97 1sh7A1 LYS 214 HB2 -1.05 -0.05 -0.25 -0.04 1.87 0.48 1sh7A1 LYS 214 HB3 -0.55 0.01 -0.09 -0.04 1.79 1.11 1sh7A1 LYS 214 HG2 -0.53 0.06 -0.08 -0.04 1.46 0.87 1sh7A1 LYS 214 HG3 -0.62 0.04 0.10 -0.04 1.46 0.94 1sh7A1 LYS 214 HD2 -3.15 -0.06 -0.04 -0.04 1.69 -1.60 1sh7A1 LYS 214 HD3 -1.85 -0.04 -0.09 -0.04 1.68 -0.34 1sh7A1 LYS 214 HE2 -0.43 0.04 0.01 -0.04 2.99 2.57 1sh7A1 LYS 214 HE3 -0.43 -0.00 0.00 -0.04 2.99 2.52 1sh7A1 THR 215 H -0.14 0.21 0.10 -0.55 8.28 7.90 1sh7A1 THR 215 HA 0.08 0.37 0.75 -0.75 4.39 4.83 1sh7A1 THR 215 HB -0.04 -0.01 0.10 -0.04 4.32 4.33 1sh7A1 THR 215 HG23 0.04 -0.01 -0.36 -0.04 1.22 0.85 1sh7A1 ILE 216 H 0.04 0.64 0.20 -0.55 8.25 8.59 1sh7A1 ILE 216 HA -0.06 0.18 0.77 -0.75 4.18 4.31 1sh7A1 ILE 216 HB -0.12 -0.03 0.09 -0.04 1.89 1.80 1sh7A1 ILE 216 HG12 -0.72 0.07 -0.14 -0.04 1.49 0.66 1sh7A1 ILE 216 HG13 -0.33 -0.00 -0.23 -0.04 1.21 0.61 1sh7A1 ILE 216 HG23 -0.25 -0.01 -0.24 -0.04 0.93 0.39 1sh7A1 ILE 216 HD13 -0.28 -0.01 -0.13 -0.04 0.88 0.41 1sh7A1 SER 217 H -0.05 0.26 0.23 -0.55 8.46 8.36 1sh7A1 SER 217 HA 0.13 0.44 1.15 -0.75 4.49 5.45 1sh7A1 SER 217 HB2 -0.03 0.05 0.11 -0.04 3.95 4.04 1sh7A1 SER 217 HB3 0.29 0.02 0.12 -0.04 3.93 4.32 1sh7A1 GLY 218 H 0.18 0.76 0.35 -0.55 8.43 9.17 1sh7A1 GLY 218 HA2 -0.39 0.07 0.25 -0.51 4.01 3.43 1sh7A1 GLY 218 HA3 -0.06 0.09 0.62 -0.51 4.01 4.15 1sh7A1 THR 219 H 0.24 0.22 0.08 -0.55 8.28 8.27 1sh7A1 THR 219 HA 0.22 0.15 0.56 -0.75 4.39 4.56 1sh7A1 THR 219 HB 0.12 0.19 0.27 -0.04 4.32 4.85 1sh7A1 THR 219 HG23 0.23 0.03 0.16 -0.04 1.22 1.60 1sh7A1 SER 220 H 0.11 0.03 -0.35 -0.55 8.46 7.71 1sh7A1 SER 220 HA 0.11 0.07 0.47 -0.75 4.49 4.39 1sh7A1 SER 220 HB2 0.17 -0.05 -0.05 -0.04 3.95 3.98 1sh7A1 SER 220 HB3 0.08 0.06 -0.10 -0.04 3.93 3.93 1sh7A1 MET 221 H 0.11 0.24 -0.33 -0.55 8.47 7.95 1sh7A1 MET 221 HA 0.10 0.12 0.63 -0.75 4.52 4.62 1sh7A1 MET 221 HB2 0.16 0.10 0.21 -0.04 2.15 2.57 1sh7A1 MET 221 HB3 0.19 0.06 -0.00 -0.04 2.03 2.24 1sh7A1 MET 221 HG2 0.12 0.17 -0.15 -0.04 2.63 2.72 1sh7A1 MET 221 HG3 0.20 0.04 -0.13 -0.04 2.56 2.62 1sh7A1 MET 221 HE3 -0.20 0.04 -0.35 -0.04 2.10 1.55 1sh7A1 ALA 222 H 0.16 0.06 -0.12 -0.55 8.40 7.95 1sh7A1 ALA 222 HA 0.15 0.47 0.38 -0.75 4.34 4.59 1sh7A1 ALA 222 HB3 0.13 -0.04 -0.13 -0.04 1.41 1.32 1sh7A1 THR 223 H 0.10 0.30 -0.23 -0.55 8.28 7.91 1sh7A1 THR 223 HA 0.06 0.06 0.23 -0.75 4.39 3.98 1sh7A1 THR 223 HB 0.06 0.06 -0.06 -0.04 4.32 4.35 1sh7A1 THR 223 HG23 0.04 0.00 -0.43 -0.04 1.22 0.79 1sh7A1 PRO 224 HA -0.02 -0.02 0.44 -0.51 4.44 4.33 1sh7A1 PRO 224 HB2 -0.10 0.04 -0.08 -0.04 2.28 2.11 1sh7A1 PRO 224 HB3 -0.03 -0.03 0.01 -0.04 2.02 1.93 1sh7A1 PRO 224 HG2 -0.02 0.22 -0.03 -0.04 2.03 2.17 1sh7A1 PRO 224 HG3 0.00 -0.04 0.10 -0.04 2.03 2.05 1sh7A1 PRO 224 HD2 0.08 -0.10 -0.63 -0.04 3.68 2.99 1sh7A1 PRO 224 HD3 0.04 0.06 -0.04 -0.04 3.65 3.67 1sh7A1 HIS 225 H 0.10 0.35 -0.45 -0.55 8.41 7.86 1sh7A1 HIS 225 HA -0.08 0.08 0.42 -0.75 4.63 4.29 1sh7A1 HIS 225 HB2 -0.05 0.23 0.13 -0.04 3.26 3.54 1sh7A1 HIS 225 HB3 -0.08 -0.01 -0.04 -0.04 3.20 3.03 1sh7A1 HIS 225 HD2 -0.23 0.05 -0.17 -0.04 6.97 6.58 1sh7A1 HIS 225 HE1 -0.17 -0.13 -0.09 -0.04 7.75 7.31 1sh7A1 VAL 226 H 0.07 0.38 -0.24 -0.55 8.24 7.90 1sh7A1 VAL 226 HA -0.02 0.07 0.35 -0.75 4.13 3.78 1sh7A1 VAL 226 HB 0.02 0.11 0.07 -0.04 2.12 2.28 1sh7A1 VAL 226 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1sh7A1 VAL 226 HG23 0.04 0.04 -0.12 -0.04 0.95 0.87 1sh7A1 ALA 227 H -0.01 0.40 -0.06 -0.55 8.40 8.18 1sh7A1 ALA 227 HA -0.05 0.03 0.34 -0.75 4.34 3.92 1sh7A1 ALA 227 HB3 -0.04 0.00 -0.06 -0.04 1.41 1.27 1sh7A1 GLY 228 H -0.06 0.64 -0.30 -0.55 8.43 8.17 1sh7A1 GLY 228 HA2 -0.04 0.03 0.47 -0.51 4.01 3.95 1sh7A1 GLY 228 HA3 -0.06 0.12 0.33 -0.51 4.01 3.88 1sh7A1 VAL 229 H -0.08 0.45 -0.24 -0.55 8.24 7.82 1sh7A1 VAL 229 HA -0.11 0.05 0.36 -0.75 4.13 3.67 1sh7A1 VAL 229 HB -0.18 0.04 0.11 -0.04 2.12 2.05 1sh7A1 VAL 229 HG13 -0.57 0.03 -0.13 -0.04 0.97 0.26 1sh7A1 VAL 229 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.85 1sh7A1 ALA 230 H -0.19 0.70 -0.05 -0.55 8.40 8.31 1sh7A1 ALA 230 HA -0.23 0.00 0.46 -0.75 4.34 3.82 1sh7A1 ALA 230 HB3 -0.06 0.03 0.03 -0.04 1.41 1.36 1sh7A1 ALA 231 H -0.07 0.47 -0.48 -0.55 8.40 7.78 1sh7A1 ALA 231 HA -0.02 0.02 0.22 -0.75 4.34 3.81 1sh7A1 ALA 231 HB3 -0.02 0.05 0.02 -0.04 1.41 1.43 1sh7A1 LEU 232 H -0.03 0.45 -0.18 -0.55 8.37 8.07 1sh7A1 LEU 232 HA 0.08 -0.17 0.38 -0.75 4.35 3.89 1sh7A1 LEU 232 HB2 0.05 0.23 0.16 -0.04 1.64 2.04 1sh7A1 LEU 232 HB3 0.16 -0.09 0.02 -0.04 1.64 1.68 1sh7A1 LEU 232 HG 0.05 0.22 -0.06 -0.04 1.64 1.81 1sh7A1 LEU 232 HD13 0.14 0.01 -0.00 -0.04 0.93 1.04 1sh7A1 LEU 232 HD23 0.16 -0.01 -0.23 -0.04 0.89 0.77 1sh7A1 TYR 233 H 0.03 0.67 -0.14 -0.55 8.29 8.30 1sh7A1 TYR 233 HA -0.20 -0.01 0.39 -0.75 4.56 3.99 1sh7A1 TYR 233 HB2 -0.04 0.11 0.10 -0.04 3.06 3.19 1sh7A1 TYR 233 HB3 -0.05 -0.07 -0.04 -0.04 2.98 2.77 1sh7A1 TYR 233 HD2 -0.03 -0.08 -0.12 -0.04 7.15 6.88 1sh7A1 TYR 233 HE2 0.03 0.02 -0.34 -0.04 6.85 6.52 1sh7A1 LEU 234 H 0.03 0.50 -0.30 -0.55 8.37 8.05 1sh7A1 LEU 234 HA 0.01 0.21 0.40 -0.75 4.35 4.21 1sh7A1 LEU 234 HB2 0.00 0.03 0.01 -0.04 1.64 1.64 1sh7A1 LEU 234 HB3 0.00 -0.03 -0.07 -0.04 1.64 1.50 1sh7A1 LEU 234 HG 0.04 -0.00 -0.05 -0.04 1.64 1.58 1sh7A1 LEU 234 HD13 0.01 -0.04 -0.29 -0.04 0.93 0.57 1sh7A1 LEU 234 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 1sh7A1 GLN 235 H -0.03 0.40 -0.29 -0.55 8.47 7.99 1sh7A1 GLN 235 HA 0.03 0.14 0.43 -0.75 4.36 4.21 1sh7A1 GLN 235 HB2 0.09 -0.03 0.04 -0.04 2.15 2.21 1sh7A1 GLN 235 HB3 0.07 -0.01 0.15 -0.04 2.02 2.19 1sh7A1 GLN 235 HG2 0.26 0.03 -0.12 -0.04 2.40 2.53 1sh7A1 GLN 235 HG3 0.20 0.33 0.05 -0.04 2.39 2.93 1sh7A1 GLN 235 HE21 0.20 -0.05 0.04 -0.04 6.97 7.12 1sh7A1 GLN 235 HE22 0.28 0.09 0.01 -0.04 7.69 8.02 1sh7A1 GLU 236 H -0.45 0.45 -0.14 -0.55 8.60 7.91 1sh7A1 GLU 236 HA -0.28 -0.03 0.41 -0.75 4.29 3.64 1sh7A1 GLU 236 HB2 -1.53 -0.02 0.10 -0.04 2.09 0.60 1sh7A1 GLU 236 HB3 -0.40 0.18 0.12 -0.04 1.99 1.85 1sh7A1 GLU 236 HG2 -0.15 -0.01 -0.19 -0.04 2.34 1.95 1sh7A1 GLU 236 HG3 -0.15 -0.06 0.03 -0.04 2.34 2.12 1sh7A1 ASN 237 H -0.10 0.49 -0.44 -0.55 8.53 7.93 1sh7A1 ASN 237 HA -0.02 0.05 0.69 -0.75 4.76 4.73 1sh7A1 ASN 237 HB2 -0.06 0.02 -0.15 -0.04 2.88 2.65 1sh7A1 ASN 237 HB3 -0.04 0.05 0.14 -0.04 2.79 2.90 1sh7A1 ASN 237 HD21 -0.01 -0.04 -0.05 -0.04 7.03 6.89 1sh7A1 ASN 237 HD22 -0.03 0.03 -0.04 -0.04 7.74 7.66 1sh7A1 ASN 238 H 0.01 0.15 0.02 -0.55 8.53 8.16 1sh7A1 ASN 238 HA 0.00 0.30 0.49 -0.75 4.76 4.79 1sh7A1 ASN 238 HB2 0.01 -0.11 0.11 -0.04 2.88 2.86 1sh7A1 ASN 238 HB3 0.01 -0.02 0.06 -0.04 2.79 2.79 1sh7A1 ASN 238 HD21 0.03 -0.05 0.09 -0.04 7.03 7.07 1sh7A1 ASN 238 HD22 0.01 0.53 0.15 -0.04 7.74 8.39 1sh7A1 GLY 239 H 0.00 -0.01 -0.43 -0.55 8.43 7.44 1sh7A1 GLY 239 HA2 0.01 0.18 0.41 -0.51 4.01 4.09 1sh7A1 GLY 239 HA3 0.01 -0.07 0.24 -0.51 4.01 3.67 1sh7A1 LEU 240 H 0.01 0.39 -0.28 -0.55 8.37 7.95 1sh7A1 LEU 240 HA 0.01 -0.11 0.33 -0.75 4.35 3.83 1sh7A1 LEU 240 HB2 0.03 0.07 0.05 -0.04 1.64 1.76 1sh7A1 LEU 240 HB3 0.04 -0.05 -0.06 -0.04 1.64 1.53 1sh7A1 LEU 240 HG 0.00 0.06 0.02 -0.04 1.64 1.68 1sh7A1 LEU 240 HD13 0.05 0.00 -0.16 -0.04 0.93 0.78 1sh7A1 LEU 240 HD23 -0.00 -0.03 -0.12 -0.04 0.89 0.69 1sh7A1 THR 241 H 0.02 -0.02 0.25 -0.55 8.28 7.98 1sh7A1 THR 241 HA 0.02 0.33 0.71 -0.75 4.39 4.70 1sh7A1 THR 241 HB 0.02 0.07 0.20 -0.04 4.32 4.56 1sh7A1 THR 241 HG23 0.01 0.04 0.11 -0.04 1.22 1.34 1sh7A1 PRO 242 HA 0.05 0.06 0.48 -0.51 4.44 4.52 1sh7A1 PRO 242 HB2 0.04 0.01 0.02 -0.04 2.28 2.30 1sh7A1 PRO 242 HB3 0.07 -0.01 0.02 -0.04 2.02 2.06 1sh7A1 PRO 242 HG2 0.05 0.32 -0.08 -0.04 2.03 2.28 1sh7A1 PRO 242 HG3 0.06 0.03 -0.42 -0.04 2.03 1.66 1sh7A1 PRO 242 HD2 0.02 0.06 0.20 -0.04 3.68 3.92 1sh7A1 PRO 242 HD3 0.03 0.36 0.19 -0.04 3.65 4.18 1sh7A1 LEU 243 H 0.02 0.17 -0.13 -0.55 8.37 7.89 1sh7A1 LEU 243 HA 0.03 0.11 0.38 -0.75 4.35 4.11 1sh7A1 LEU 243 HB2 0.02 0.01 0.10 -0.04 1.64 1.73 1sh7A1 LEU 243 HB3 0.02 0.02 -0.07 -0.04 1.64 1.57 1sh7A1 LEU 243 HG 0.01 0.02 0.01 -0.04 1.64 1.64 1sh7A1 LEU 243 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 1sh7A1 LEU 243 HD23 0.02 0.01 0.01 -0.04 0.89 0.88 1sh7A1 GLN 244 H 0.02 0.06 -0.27 -0.55 8.47 7.74 1sh7A1 GLN 244 HA 0.02 0.05 0.45 -0.75 4.36 4.12 1sh7A1 GLN 244 HB2 0.02 0.03 0.16 -0.04 2.15 2.33 1sh7A1 GLN 244 HB3 0.01 0.04 0.01 -0.04 2.02 2.05 1sh7A1 GLN 244 HG2 0.01 0.03 0.03 -0.04 2.40 2.42 1sh7A1 GLN 244 HG3 0.01 -0.07 0.04 -0.04 2.39 2.33 1sh7A1 GLN 244 HE21 0.00 0.05 -0.00 -0.04 6.97 6.98 1sh7A1 GLN 244 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 1sh7A1 LEU 245 H 0.05 0.57 -0.21 -0.55 8.37 8.23 1sh7A1 LEU 245 HA 0.11 0.04 0.32 -0.75 4.35 4.07 1sh7A1 LEU 245 HB2 0.07 0.00 -0.02 -0.04 1.64 1.65 1sh7A1 LEU 245 HB3 0.06 0.00 0.11 -0.04 1.64 1.77 1sh7A1 LEU 245 HG 0.06 0.00 -0.10 -0.04 1.64 1.55 1sh7A1 LEU 245 HD13 0.18 -0.04 -0.02 -0.04 0.93 1.00 1sh7A1 LEU 245 HD23 0.05 0.01 -0.05 -0.04 0.89 0.87 1sh7A1 THR 246 H 0.06 0.66 -0.03 -0.55 8.28 8.42 1sh7A1 THR 246 HA 0.06 -0.02 0.43 -0.75 4.39 4.11 1sh7A1 THR 246 HB 0.04 0.09 0.16 -0.04 4.32 4.57 1sh7A1 THR 246 HG23 0.04 -0.01 -0.12 -0.04 1.22 1.08 1sh7A1 GLY 247 H 0.04 0.53 -0.25 -0.55 8.43 8.21 1sh7A1 GLY 247 HA2 0.04 -0.02 0.36 -0.51 4.01 3.89 1sh7A1 GLY 247 HA3 0.03 0.05 0.29 -0.51 4.01 3.87 1sh7A1 LEU 248 H 0.07 0.45 -0.28 -0.55 8.37 8.06 1sh7A1 LEU 248 HA 0.01 -0.02 0.47 -0.75 4.35 4.06 1sh7A1 LEU 248 HB2 0.03 0.20 0.16 -0.04 1.64 1.99 1sh7A1 LEU 248 HB3 0.09 0.05 -0.01 -0.04 1.64 1.72 1sh7A1 LEU 248 HG -0.35 -0.00 -0.05 -0.04 1.64 1.20 1sh7A1 LEU 248 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.76 1sh7A1 LEU 248 HD23 -0.14 -0.00 -0.07 -0.04 0.89 0.64 1sh7A1 LEU 249 H 0.20 0.65 0.02 -0.55 8.37 8.69 1sh7A1 LEU 249 HA 0.33 0.05 0.50 -0.75 4.35 4.48 1sh7A1 LEU 249 HB2 0.10 0.12 0.13 -0.04 1.64 1.95 1sh7A1 LEU 249 HB3 0.09 -0.06 -0.09 -0.04 1.64 1.54 1sh7A1 LEU 249 HG 0.13 0.09 -0.02 -0.04 1.64 1.80 1sh7A1 LEU 249 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.76 1sh7A1 LEU 249 HD23 -0.11 -0.01 -0.06 -0.04 0.89 0.67 1sh7A1 ASN 250 H 0.09 0.52 -0.24 -0.55 8.53 8.36 1sh7A1 ASN 250 HA 0.07 0.05 0.54 -0.75 4.76 4.66 1sh7A1 ASN 250 HB2 0.05 0.13 0.16 -0.04 2.88 3.18 1sh7A1 ASN 250 HB3 0.04 -0.06 -0.07 -0.04 2.79 2.66 1sh7A1 ASN 250 HD21 0.04 -0.06 -0.04 -0.04 7.03 6.93 1sh7A1 ASN 250 HD22 0.05 0.33 -0.08 -0.04 7.74 7.99 1sh7A1 SER 251 H 0.06 0.54 0.02 -0.55 8.46 8.54 1sh7A1 SER 251 HA 0.03 0.03 0.40 -0.75 4.49 4.19 1sh7A1 SER 251 HB2 0.02 -0.12 0.07 -0.04 3.95 3.88 1sh7A1 SER 251 HB3 0.02 -0.02 0.11 -0.04 3.93 4.00 1sh7A1 ARG 252 H 0.10 0.56 -0.20 -0.55 8.46 8.36 1sh7A1 ARG 252 HA 0.07 -0.07 0.79 -0.75 4.34 4.37 1sh7A1 ARG 252 HB2 0.24 0.13 0.11 -0.04 1.90 2.34 1sh7A1 ARG 252 HB3 0.33 0.04 0.15 -0.04 1.80 2.28 1sh7A1 ARG 252 HG2 0.05 -0.03 -0.15 -0.04 1.67 1.50 1sh7A1 ARG 252 HG3 -0.01 -0.09 -0.04 -0.04 1.67 1.50 1sh7A1 ARG 252 HD2 -0.51 -0.01 -0.12 -0.04 3.22 2.53 1sh7A1 ARG 252 HD3 -0.09 0.19 -0.04 -0.04 3.22 3.23 1sh7A1 ALA 253 H 0.10 0.23 -0.43 -0.55 8.40 7.75 1sh7A1 ALA 253 HA 0.16 0.00 0.30 -0.75 4.34 4.05 1sh7A1 ALA 253 HB3 0.10 0.03 0.03 -0.04 1.41 1.52 1sh7A1 SER 254 H 0.08 0.46 0.26 -0.55 8.46 8.71 1sh7A1 SER 254 HA -0.07 0.07 0.74 -0.75 4.49 4.47 1sh7A1 SER 254 HB2 0.06 -0.10 0.17 -0.04 3.95 4.04 1sh7A1 SER 254 HB3 -0.00 0.03 0.12 -0.04 3.93 4.04 1sh7A1 GLU 255 H -0.01 0.22 0.24 -0.55 8.60 8.51 1sh7A1 GLU 255 HA 0.04 0.29 0.94 -0.75 4.29 4.81 1sh7A1 GLU 255 HB2 0.00 0.00 0.13 -0.04 2.09 2.18 1sh7A1 GLU 255 HB3 0.02 -0.08 0.05 -0.04 1.99 1.94 1sh7A1 GLU 255 HG2 0.03 -0.01 -0.08 -0.04 2.34 2.23 1sh7A1 GLU 255 HG3 0.00 0.18 -0.05 -0.04 2.34 2.43 1sh7A1 ASN 256 H 0.04 0.55 0.33 -0.55 8.53 8.90 1sh7A1 ASN 256 HA 0.02 -0.06 0.38 -0.75 4.76 4.35 1sh7A1 ASN 256 HB2 0.01 0.20 -0.11 -0.04 2.88 2.93 1sh7A1 ASN 256 HB3 0.00 -0.04 0.22 -0.04 2.79 2.93 1sh7A1 ASN 256 HD21 0.02 -0.03 0.07 -0.04 7.03 7.05 1sh7A1 ASN 256 HD22 0.01 -0.02 0.12 -0.04 7.74 7.82 1sh7A1 LYS 257 H 0.02 0.08 -0.34 -0.55 8.42 7.63 1sh7A1 LYS 257 HA -0.00 0.19 0.77 -0.75 4.32 4.52 1sh7A1 LYS 257 HB2 0.03 -0.05 -0.12 -0.04 1.87 1.69 1sh7A1 LYS 257 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 1sh7A1 LYS 257 HG2 0.02 -0.06 -0.42 -0.04 1.46 0.96 1sh7A1 LYS 257 HG3 0.03 0.17 -0.03 -0.04 1.46 1.59 1sh7A1 LYS 257 HD2 0.01 -0.07 -0.01 -0.04 1.69 1.59 1sh7A1 LYS 257 HD3 0.01 0.03 -0.28 -0.04 1.68 1.40 1sh7A1 LYS 257 HE2 -0.00 0.06 -0.01 -0.04 2.99 2.99 1sh7A1 LYS 257 HE3 0.00 0.11 -0.02 -0.04 2.99 3.03 1sh7A1 VAL 258 H -0.02 -0.02 -0.09 -0.55 8.24 7.55 1sh7A1 VAL 258 HA -0.10 0.39 0.51 -0.75 4.13 4.18 1sh7A1 VAL 258 HB -0.17 -0.08 -0.05 -0.04 2.12 1.77 1sh7A1 VAL 258 HG13 -0.62 0.02 -0.25 -0.04 0.97 0.07 1sh7A1 VAL 258 HG23 -0.07 -0.00 -0.21 -0.04 0.95 0.63 1sh7A1 SER 259 H -0.12 0.54 0.31 -0.55 8.46 8.64 1sh7A1 SER 259 HA -0.08 0.13 0.86 -0.75 4.49 4.65 1sh7A1 SER 259 HB2 -0.07 -0.07 0.08 -0.04 3.95 3.85 1sh7A1 SER 259 HB3 -0.06 0.11 0.02 -0.04 3.93 3.96 1sh7A1 ASP 260 H -0.07 0.15 0.14 -0.55 8.40 8.07 1sh7A1 ASP 260 HA -0.08 -0.02 0.34 -0.75 4.63 4.11 1sh7A1 ASP 260 HB2 -0.07 -0.03 -0.08 -0.04 2.71 2.49 1sh7A1 ASP 260 HB3 -0.09 0.14 0.10 -0.04 2.70 2.81 1sh7A1 THR 261 H -0.06 0.09 -0.12 -0.55 8.28 7.64 1sh7A1 THR 261 HA 0.02 0.17 0.29 -0.75 4.39 4.11 1sh7A1 THR 261 HB 0.18 0.12 -0.04 -0.04 4.32 4.54 1sh7A1 THR 261 HG23 -0.09 0.01 -0.23 -0.04 1.22 0.87 1sh7A1 ARG 262 H -0.06 0.01 -0.14 -0.55 8.46 7.71 1sh7A1 ARG 262 HA -0.19 0.01 0.23 -0.75 4.34 3.64 1sh7A1 ARG 262 HB2 -0.11 0.15 -0.94 -0.04 1.90 0.96 1sh7A1 ARG 262 HB3 -0.65 -0.03 0.08 -0.04 1.80 1.16 1sh7A1 ARG 262 HG2 -0.34 -0.05 -0.05 -0.04 1.67 1.19 1sh7A1 ARG 262 HG3 -0.19 0.08 -0.18 -0.04 1.67 1.33 1sh7A1 ARG 262 HD2 -0.30 0.02 -0.08 -0.04 3.22 2.82 1sh7A1 ARG 262 HD3 -0.75 0.05 -0.14 -0.04 3.22 2.34 1sh7A1 GLY 263 H -0.02 0.03 -0.15 -0.55 8.43 7.75 1sh7A1 GLY 263 HA2 0.02 0.01 0.21 -0.51 4.01 3.74 1sh7A1 GLY 263 HA3 0.01 0.09 0.58 -0.51 4.01 4.18 1sh7A1 THR 264 H 0.13 0.17 -0.31 -0.55 8.28 7.73 1sh7A1 THR 264 HA 0.13 0.21 0.77 -0.75 4.39 4.74 1sh7A1 THR 264 HB 0.44 -0.04 -0.03 -0.04 4.32 4.65 1sh7A1 THR 264 HG23 -0.16 0.08 -0.04 -0.04 1.22 1.05 1sh7A1 THR 265 H 0.07 0.27 0.07 -0.55 8.28 8.14 1sh7A1 THR 265 HA 0.08 -0.03 0.44 -0.75 4.39 4.12 1sh7A1 THR 265 HB 0.05 0.01 0.11 -0.04 4.32 4.44 1sh7A1 THR 265 HG23 0.03 0.03 -0.01 -0.04 1.22 1.23 1sh7A1 ASN 266 H 0.09 0.12 0.12 -0.55 8.53 8.31 1sh7A1 ASN 266 HA 0.20 0.13 0.49 -0.75 4.76 4.83 1sh7A1 ASN 266 HB2 0.06 0.03 0.16 -0.04 2.88 3.10 1sh7A1 ASN 266 HB3 0.05 -0.05 0.33 -0.04 2.79 3.08 1sh7A1 ASN 266 HD21 -0.02 0.37 0.01 -0.04 7.03 7.36 1sh7A1 ASN 266 HD22 0.01 -0.04 0.05 -0.04 7.74 7.71 1sh7A1 LYS 267 H 0.23 0.51 0.04 -0.55 8.42 8.64 1sh7A1 LYS 267 HA 0.10 0.36 0.94 -0.75 4.32 4.97 1sh7A1 LYS 267 HB2 0.09 0.02 0.11 -0.04 1.87 2.05 1sh7A1 LYS 267 HB3 0.09 0.08 -0.03 -0.04 1.79 1.89 1sh7A1 LYS 267 HG2 0.06 0.08 -0.16 -0.04 1.46 1.41 1sh7A1 LYS 267 HG3 0.07 -0.20 -0.34 -0.04 1.46 0.95 1sh7A1 LYS 267 HD2 0.05 0.10 0.02 -0.04 1.69 1.82 1sh7A1 LYS 267 HD3 0.06 0.17 0.02 -0.04 1.68 1.89 1sh7A1 LYS 267 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.96 1sh7A1 LYS 267 HE3 0.04 -0.02 -0.06 -0.04 2.99 2.91 1sh7A1 LEU 268 H 0.11 0.75 0.28 -0.55 8.37 8.96 1sh7A1 LEU 268 HA 0.20 0.12 0.94 -0.75 4.35 4.85 1sh7A1 LEU 268 HB2 0.11 -0.15 -0.13 -0.04 1.64 1.43 1sh7A1 LEU 268 HB3 0.10 0.08 0.08 -0.04 1.64 1.86 1sh7A1 LEU 268 HG 0.13 0.26 -0.17 -0.04 1.64 1.82 1sh7A1 LEU 268 HD13 0.14 -0.02 -0.19 -0.04 0.93 0.82 1sh7A1 LEU 268 HD23 0.10 -0.00 -0.11 -0.04 0.89 0.84 1sh7A1 LEU 269 H 0.13 0.44 0.29 -0.55 8.37 8.68 1sh7A1 LEU 269 HA 0.13 0.02 0.34 -0.75 4.35 4.09 1sh7A1 LEU 269 HB2 0.08 0.07 0.23 -0.04 1.64 1.98 1sh7A1 LEU 269 HB3 0.07 -0.03 0.05 -0.04 1.64 1.68 1sh7A1 LEU 269 HG 0.05 -0.07 -0.09 -0.04 1.64 1.49 1sh7A1 LEU 269 HD13 0.04 0.01 -0.31 -0.04 0.93 0.63 1sh7A1 LEU 269 HD23 0.02 0.03 -0.07 -0.04 0.89 0.83 1sh7A1 TYR 270 H 0.23 0.23 0.21 -0.55 8.29 8.41 1sh7A1 TYR 270 HA 0.10 0.40 0.93 -0.75 4.56 5.24 1sh7A1 TYR 270 HB2 0.09 -0.04 0.02 -0.04 3.06 3.08 1sh7A1 TYR 270 HB3 0.12 0.11 0.03 -0.04 2.98 3.20 1sh7A1 TYR 270 HD2 0.10 0.16 -0.06 -0.04 7.15 7.31 1sh7A1 TYR 270 HE2 0.07 -0.09 -0.27 -0.04 6.85 6.52 1sh7A1 SER 271 H -0.31 0.52 0.30 -0.55 8.46 8.42 1sh7A1 SER 271 HA 0.04 0.07 0.30 -0.75 4.49 4.15 1sh7A1 SER 271 HB2 0.11 -0.03 0.06 -0.04 3.95 4.05 1sh7A1 SER 271 HB3 0.08 -0.03 -0.07 -0.04 3.93 3.87 1sh7A1 LEU 272 H -0.71 0.12 -0.08 -0.55 8.37 7.15 1sh7A1 LEU 272 HA 0.02 0.11 0.63 -0.75 4.35 4.35 1sh7A1 LEU 272 HB2 -0.46 0.05 -0.03 -0.04 1.64 1.15 1sh7A1 LEU 272 HB3 -0.02 -0.06 -0.00 -0.04 1.64 1.51 1sh7A1 LEU 272 HG -0.41 -0.05 0.04 -0.04 1.64 1.17 1sh7A1 LEU 272 HD13 -0.05 0.02 -0.01 -0.04 0.93 0.85 1sh7A1 LEU 272 HD23 -0.08 0.05 -0.11 -0.04 0.89 0.71 1sh7A1 ALA 273 H 0.10 0.10 0.07 -0.55 8.40 8.12 1sh7A1 ALA 273 HA -0.02 0.18 0.33 -0.75 4.34 4.08 1sh7A1 ALA 273 HB3 0.06 -0.00 0.12 -0.04 1.41 1.55 1sh7A1 ASP 274 H 0.22 0.62 0.07 -0.55 8.40 8.77 1sh7A1 ASP 274 HA 0.06 0.04 0.40 -0.75 4.63 4.37 1sh7A1 ASP 274 HB2 0.06 -0.05 0.10 -0.04 2.71 2.79 1sh7A1 ASP 274 HB3 0.10 0.09 -0.13 -0.04 2.70 2.72 1sh7A1 SER 275 H 0.02 0.08 0.11 -0.55 8.46 8.12 1sh7A1 SER 275 HA 0.02 0.25 0.56 -0.75 4.49 4.57 1sh7A1 SER 275 HB2 -0.00 -0.13 -0.02 -0.04 3.95 3.75 1sh7A1 SER 275 HB3 0.01 0.08 -0.02 -0.04 3.93 3.96 1sh7A1 GLY 276 H -0.02 0.57 0.35 -0.55 8.43 8.80 1sh7A1 GLY 276 HA2 -0.13 -0.02 0.29 -0.51 4.01 3.65 1sh7A1 GLY 276 HA3 -0.07 0.50 0.22 -0.51 4.01 4.15 1sh7A1 CYS 277 H -0.01 0.11 -0.30 -0.55 8.50 7.75 1sh7A1 CYS 277 HA -0.01 0.11 0.56 -0.75 4.58 4.49 1sh7A1 CYS 277 HB2 0.00 0.02 -0.02 -0.04 2.97 2.93 1sh7A1 CYS 277 HB3 0.00 0.03 0.06 -0.04 2.97 3.02 1sh7A1 GLU 278 H -0.03 0.25 -0.43 -0.55 8.60 7.84 1sh7A1 GLU 278 HA -0.01 -0.07 -0.23 -0.75 4.29 3.23 1sh7A1 GLU 278 HB2 -0.03 0.11 0.06 -0.04 2.09 2.19 1sh7A1 GLU 278 HB3 -0.01 -0.03 -0.03 -0.04 1.99 1.87 1sh7A1 GLU 278 HG2 -0.01 0.09 0.07 -0.04 2.34 2.46 1sh7A1 GLU 278 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.28 1sh7A1 PRO 279 HA -0.00 0.01 0.59 -0.51 4.44 4.52 1sh7A1 PRO 279 HB2 -0.00 -0.20 0.18 -0.04 2.28 2.22 1sh7A1 PRO 279 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.05 1sh7A1 PRO 279 HG2 -0.01 0.09 0.00 -0.04 2.03 2.07 1sh7A1 PRO 279 HG3 -0.01 -0.00 0.05 -0.04 2.03 2.02 1sh7A1 PRO 279 HD2 -0.03 0.13 -0.44 -0.04 3.68 3.31 1sh7A1 PRO 279 HD3 -0.02 0.05 -0.09 -0.04 3.65 3.55 1sh7A1 ASP 280 H -0.00 0.19 0.03 -0.55 8.40 8.07 1sh7A1 ASP 280 HA 0.00 0.19 0.89 -0.75 4.63 4.96 1sh7A1 ASP 280 HB2 0.00 -0.02 0.17 -0.04 2.71 2.82 1sh7A1 ASP 280 HB3 0.00 -0.04 0.06 -0.04 2.70 2.68 1sh7A1 CYS 281 H 0.00 0.26 -0.19 -0.55 8.50 8.03 1sh7A1 CYS 281 HA 0.00 0.18 0.55 -0.75 4.58 4.56 1sh7A1 CYS 281 HB2 0.00 0.01 -0.01 -0.04 2.97 2.94 1sh7A1 CYS 281 HB3 0.00 -0.01 0.00 -0.04 2.97 2.92