============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. HIS 19 0.900 -87.750 -13.525 -86.637 -99.200 -91.000 PHE 27 1.000 -98.917 -23.421 -92.421 -99.200 -91.000 PHE 31 1.000 -98.000 -18.286 -96.771 -99.200 -91.000 PHE 41 1.000 -103.923 -17.453 -96.922 -99.200 -91.000 TYR 49 0.840 -112.532 -14.358 -86.039 -99.200 -91.000 HIS 50 0.900 -111.310 -18.861 -83.586 -99.200 -91.000 TYR 52 0.840 -103.405 -10.624 -85.328 -99.200 -91.000 TYR 68 0.840 -101.513 -2.048 -75.600 -99.200 -91.000 TYR 72 0.840 -106.787 1.999 -78.159 -99.200 -91.000 PHE 73 1.000 -99.748 3.634 -82.423 -99.200 -91.000 HIS 78 0.900 -106.717 -2.801 -82.313 -99.200 -91.000 PHE 89 1.000 -111.860 -14.277-101.289 -99.200 -91.000 TRP 90 1.040 -109.564 -16.964 -97.615 -99.200 -91.000 TRP6 90 1.020 -108.769 -17.949 -99.611 -99.200 -91.000 TYR 91 0.840 -113.054 -21.045 -93.130 -99.200 -91.000 HIS 94 0.900 -125.010 -18.746 -93.023 -99.200 -91.000 TRP 95 1.040 -117.486 -15.085 -91.180 -99.200 -91.000 TRP6 95 1.020 -116.417 -14.605 -89.123 -99.200 -91.000 TYR 101 0.840 -110.986 -21.514 -80.235 -99.200 -91.000 HIS 107 0.900 -100.982 -23.395 -74.579 -99.200 -91.000 TYR 108 0.840 -100.770 -16.736 -79.913 -99.200 -91.000 HIS 113 0.900 -109.413 -13.805 -73.736 -99.200 -91.000 HIS 119 0.900 -100.042 -12.455 -64.946 -99.200 -91.000 HIS 126 0.900 -98.930 -12.626 -75.831 -99.200 -91.000 TYR 128 0.840 -91.367 -7.027 -80.220 -99.200 -91.000 TYR 131 0.840 -101.234 -5.579 -83.402 -99.200 -91.000 PHE 160 1.000 -103.115 -11.039 -90.555 -99.200 -91.000 PHE 161 1.000 -101.225 -12.224 -94.938 -99.200 -91.000 PHE 163 1.000 -100.720 -4.095 -91.277 -99.200 -91.000 PHE 172 1.000 -97.687 2.536 -86.893 -99.200 -91.000 TYR 176 0.840 -95.983 -0.998 -81.551 -99.200 -91.000 HIS 191 0.900 -85.084 -10.394 -66.088 -99.200 -91.000 PHE 201 1.000 -91.003 -13.969 -81.873 -99.200 -91.000 PHE 208 1.000 -96.836 -20.265 -87.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j2cA1 ASP 7 HA 0.02 -0.01 0.15 -0.75 4.63 4.04 1j2cA1 ASP 7 HB2 0.05 -0.07 0.02 -0.04 2.71 2.67 1j2cA1 ASP 7 HB3 -0.15 0.03 0.03 -0.04 2.70 2.57 1j2cA1 SER 8 H 0.07 0.15 0.02 -0.55 8.46 8.16 1j2cA1 SER 8 HA 0.02 0.14 0.77 -0.75 4.49 4.67 1j2cA1 SER 8 HB2 0.03 0.04 0.07 -0.04 3.95 4.04 1j2cA1 SER 8 HB3 0.04 0.02 0.20 -0.04 3.93 4.14 1j2cA1 MET 9 H 0.01 0.46 -0.01 -0.55 8.47 8.38 1j2cA1 MET 9 HA 0.02 0.19 0.72 -0.75 4.52 4.69 1j2cA1 SER 10 H 0.01 0.05 -0.12 -0.55 8.46 7.85 1j2cA1 SER 10 HA -0.00 0.15 0.53 -0.75 4.49 4.42 1j2cA1 SER 10 HB2 0.00 0.02 0.13 -0.04 3.95 4.06 1j2cA1 SER 10 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 1j2cA1 GLN 11 H 0.00 0.10 -0.62 -0.55 8.47 7.40 1j2cA1 GLN 11 HA -0.00 0.21 0.88 -0.75 4.36 4.69 1j2cA1 GLN 11 HB2 -0.00 -0.07 0.02 -0.04 2.15 2.06 1j2cA1 GLN 11 HB3 0.00 0.02 -0.12 -0.04 2.02 1.88 1j2cA1 GLN 11 HG2 0.01 -0.07 -0.17 -0.04 2.40 2.13 1j2cA1 GLN 11 HG3 0.00 0.04 -0.17 -0.04 2.39 2.23 1j2cA1 GLN 11 HE21 -0.00 0.03 -0.14 -0.04 6.97 6.82 1j2cA1 GLN 11 HE22 0.00 -0.01 -0.12 -0.04 7.69 7.52 1j2cA1 ASP 12 H -0.00 0.09 0.13 -0.55 8.40 8.07 1j2cA1 ASP 12 HA -0.01 0.23 0.55 -0.75 4.63 4.65 1j2cA1 ASP 12 HB2 -0.00 -0.10 0.12 -0.04 2.71 2.69 1j2cA1 ASP 12 HB3 -0.01 -0.03 0.10 -0.04 2.70 2.72 1j2cA1 LEU 13 H -0.01 0.28 0.16 -0.55 8.37 8.25 1j2cA1 LEU 13 HA -0.03 0.08 0.34 -0.75 4.35 3.99 1j2cA1 LEU 13 HB2 -0.02 0.08 0.10 -0.04 1.64 1.77 1j2cA1 LEU 13 HB3 -0.03 0.05 0.00 -0.04 1.64 1.62 1j2cA1 LEU 13 HG -0.08 -0.04 -0.30 -0.04 1.64 1.19 1j2cA1 LEU 13 HD13 -0.04 -0.03 0.02 -0.04 0.93 0.84 1j2cA1 LEU 13 HD23 -0.01 0.04 -0.04 -0.04 0.89 0.84 1j2cA1 SER 14 H -0.02 0.16 -0.19 -0.55 8.46 7.86 1j2cA1 SER 14 HA -0.07 0.09 0.35 -0.75 4.49 4.10 1j2cA1 SER 14 HB2 0.05 0.02 0.01 -0.04 3.95 3.99 1j2cA1 SER 14 HB3 0.02 0.17 0.10 -0.04 3.93 4.17 1j2cA1 GLU 15 H -0.01 0.11 -0.37 -0.55 8.60 7.79 1j2cA1 GLU 15 HA 0.01 0.08 0.47 -0.75 4.29 4.10 1j2cA1 ALA 16 H -0.02 0.67 -0.08 -0.55 8.40 8.43 1j2cA1 ALA 16 HA -0.01 -0.00 0.35 -0.75 4.34 3.92 1j2cA1 ALA 16 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 1j2cA1 LEU 17 H -0.08 0.70 -0.15 -0.55 8.37 8.30 1j2cA1 LEU 17 HA -0.07 0.01 0.43 -0.75 4.35 3.96 1j2cA1 LEU 17 HB2 -0.29 0.11 0.11 -0.04 1.64 1.53 1j2cA1 LEU 17 HB3 -0.60 -0.02 -0.09 -0.04 1.64 0.88 1j2cA1 LEU 17 HG -0.18 0.02 -0.04 -0.04 1.64 1.40 1j2cA1 LEU 17 HD13 -0.68 -0.01 -0.13 -0.04 0.93 0.06 1j2cA1 LEU 17 HD23 -0.15 -0.01 -0.04 -0.04 0.89 0.65 1j2cA1 LYS 18 H 0.00 0.46 -0.23 -0.55 8.42 8.10 1j2cA1 LYS 18 HA 0.13 0.02 0.41 -0.75 4.32 4.12 1j2cA1 LYS 18 HB2 0.08 0.07 0.14 -0.04 1.87 2.12 1j2cA1 LYS 18 HB3 0.03 0.08 0.18 -0.04 1.79 2.03 1j2cA1 LYS 18 HG2 0.01 -0.03 -0.18 -0.04 1.46 1.22 1j2cA1 LYS 18 HG3 0.04 -0.02 0.01 -0.04 1.46 1.45 1j2cA1 LYS 18 HD2 0.04 0.00 -0.02 -0.04 1.69 1.67 1j2cA1 LYS 18 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1j2cA1 LYS 18 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1j2cA1 LYS 18 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1j2cA1 GLU 19 H 0.00 0.62 -0.06 -0.55 8.60 8.61 1j2cA1 GLU 19 HA -0.01 0.02 0.47 -0.75 4.29 4.01 1j2cA1 GLU 19 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.10 1j2cA1 GLU 19 HB3 -0.01 0.09 0.10 -0.04 1.99 2.13 1j2cA1 GLU 19 HG2 -0.01 0.02 -0.21 -0.04 2.34 2.09 1j2cA1 GLU 19 HG3 -0.01 -0.04 0.07 -0.04 2.34 2.32 1j2cA1 ALA 20 H -0.01 0.47 -0.28 -0.55 8.40 8.03 1j2cA1 ALA 20 HA -0.03 0.03 0.52 -0.75 4.34 4.10 1j2cA1 ALA 20 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 1j2cA1 THR 21 H -0.01 0.50 -0.16 -0.55 8.28 8.07 1j2cA1 THR 21 HA -0.17 0.12 0.89 -0.75 4.39 4.48 1j2cA1 THR 21 HB -0.72 -0.10 0.08 -0.04 4.32 3.55 1j2cA1 THR 21 HG23 0.19 0.02 -0.09 -0.04 1.22 1.29 1j2cA1 LYS 22 H -0.06 0.37 -0.24 -0.55 8.42 7.94 1j2cA1 LYS 22 HA -0.09 0.04 0.36 -0.75 4.32 3.88 1j2cA1 LYS 22 HB2 -0.04 -0.05 0.05 -0.04 1.87 1.79 1j2cA1 LYS 22 HB3 -0.05 0.16 0.14 -0.04 1.79 2.00 1j2cA1 LYS 22 HG2 -0.03 0.31 0.11 -0.04 1.46 1.80 1j2cA1 LYS 22 HG3 -0.03 -0.09 -0.05 -0.04 1.46 1.25 1j2cA1 LYS 22 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 1j2cA1 LYS 22 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 1j2cA1 LYS 22 HE2 -0.02 0.14 0.12 -0.04 2.99 3.19 1j2cA1 LYS 22 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.91 1j2cA1 GLU 23 H -0.07 0.20 -0.28 -0.55 8.60 7.91 1j2cA1 GLU 23 HA -0.02 0.13 0.55 -0.75 4.29 4.20 1j2cA1 GLU 23 HB2 -0.04 0.02 0.11 -0.04 2.09 2.14 1j2cA1 GLU 23 HB3 -0.02 0.01 -0.01 -0.04 1.99 1.93 1j2cA1 GLU 23 HG2 -0.01 0.01 0.00 -0.04 2.34 2.30 1j2cA1 GLU 23 HG3 -0.03 -0.01 -0.02 -0.04 2.34 2.24 1j2cA1 VAL 24 H -0.12 0.19 -0.02 -0.55 8.24 7.74 1j2cA1 VAL 24 HA -0.04 0.06 0.44 -0.75 4.13 3.84 1j2cA1 VAL 24 HB -0.06 0.02 0.13 -0.04 2.12 2.16 1j2cA1 VAL 24 HG13 -0.39 0.02 0.05 -0.04 0.97 0.61 1j2cA1 VAL 24 HG23 0.04 0.01 -0.02 -0.04 0.95 0.93 1j2cA1 HIS 25 H -0.21 0.50 -0.38 -0.55 8.41 7.78 1j2cA1 HIS 25 HA -0.11 -0.00 0.38 -0.75 4.63 4.15 1j2cA1 HIS 25 HB2 -0.44 0.10 0.05 -0.04 3.26 2.93 1j2cA1 HIS 25 HB3 -0.13 0.13 0.08 -0.04 3.20 3.23 1j2cA1 HIS 25 HD2 0.36 0.01 -0.03 -0.04 6.97 7.27 1j2cA1 HIS 25 HE1 0.05 0.01 -0.06 -0.04 7.75 7.71 1j2cA1 ILE 26 H 0.06 0.41 -0.23 -0.55 8.25 7.94 1j2cA1 ILE 26 HA 0.11 0.03 0.43 -0.75 4.18 4.00 1j2cA1 ILE 26 HB 0.03 0.17 0.21 -0.04 1.89 2.26 1j2cA1 ILE 26 HG12 0.08 -0.04 0.05 -0.04 1.49 1.55 1j2cA1 ILE 26 HG13 0.08 0.16 0.13 -0.04 1.21 1.54 1j2cA1 ILE 26 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.77 1j2cA1 ILE 26 HD13 0.02 -0.02 0.02 -0.04 0.88 0.86 1j2cA1 ARG 27 H 0.00 0.31 -0.30 -0.55 8.46 7.93 1j2cA1 ARG 27 HA 0.02 0.05 0.38 -0.75 4.34 4.04 1j2cA1 ARG 27 HB2 0.02 0.11 0.16 -0.04 1.90 2.15 1j2cA1 ARG 27 HB3 0.03 -0.06 0.01 -0.04 1.80 1.74 1j2cA1 ARG 27 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.62 1j2cA1 ARG 27 HG3 0.00 0.17 0.02 -0.04 1.67 1.82 1j2cA1 ARG 27 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.17 1j2cA1 ARG 27 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 1j2cA1 ALA 28 H 0.02 0.65 -0.07 -0.55 8.40 8.45 1j2cA1 ALA 28 HA 0.13 -0.04 0.45 -0.75 4.34 4.13 1j2cA1 ALA 28 HB3 0.19 0.00 0.09 -0.04 1.41 1.65 1j2cA1 GLU 29 H -0.10 0.76 -0.08 -0.55 8.60 8.63 1j2cA1 GLU 29 HA -0.07 -0.01 0.41 -0.75 4.29 3.87 1j2cA1 GLU 29 HB2 -0.20 -0.01 0.09 -0.04 2.09 1.93 1j2cA1 GLU 29 HB3 -0.01 0.08 0.13 -0.04 1.99 2.15 1j2cA1 GLU 29 HG2 0.01 0.02 -0.17 -0.04 2.34 2.16 1j2cA1 GLU 29 HG3 0.01 -0.05 0.04 -0.04 2.34 2.30 1j2cA1 ASN 30 H 0.01 0.37 -0.43 -0.55 8.53 7.93 1j2cA1 ASN 30 HA -0.00 0.16 0.79 -0.75 4.76 4.95 1j2cA1 ASN 30 HB2 0.02 0.10 0.10 -0.04 2.88 3.06 1j2cA1 ASN 30 HB3 0.01 -0.08 0.16 -0.04 2.79 2.84 1j2cA1 ASN 30 HD21 0.03 -0.09 -0.02 -0.04 7.03 6.91 1j2cA1 ASN 30 HD22 0.02 0.48 0.10 -0.04 7.74 8.30 1j2cA1 SER 31 H 0.01 0.32 -0.46 -0.55 8.46 7.78 1j2cA1 SER 31 HA 0.06 0.07 0.47 -0.75 4.49 4.34 1j2cA1 SER 31 HB2 0.12 0.18 0.21 -0.04 3.95 4.43 1j2cA1 SER 31 HB3 0.02 -0.12 0.08 -0.04 3.93 3.87 1j2cA1 GLU 32 H 0.08 0.13 0.17 -0.55 8.60 8.43 1j2cA1 GLU 32 HA 0.03 0.15 0.34 -0.75 4.29 4.06 1j2cA1 GLU 32 HB2 0.07 0.01 0.18 -0.04 2.09 2.31 1j2cA1 GLU 32 HB3 0.11 -0.01 0.05 -0.04 1.99 2.09 1j2cA1 GLU 32 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 1j2cA1 GLU 32 HG3 0.04 0.04 0.06 -0.04 2.34 2.43 1j2cA1 PHE 33 H 0.22 0.07 -0.13 -0.55 8.34 7.94 1j2cA1 PHE 33 HA 0.02 0.11 0.40 -0.75 4.62 4.41 1j2cA1 PHE 33 HB2 0.10 0.07 0.10 -0.04 3.15 3.37 1j2cA1 PHE 33 HB3 -0.08 -0.04 0.05 -0.04 3.06 2.95 1j2cA1 PHE 33 HD2 -0.05 0.01 -0.12 -0.04 7.28 7.09 1j2cA1 PHE 33 HE2 0.17 -0.00 -0.07 -0.04 7.38 7.44 1j2cA1 PHE 33 HZ 0.13 0.01 -0.20 -0.04 7.32 7.22 1j2cA1 MET 34 H -0.08 0.06 -0.24 -0.55 8.47 7.66 1j2cA1 MET 34 HA -0.15 0.02 0.41 -0.75 4.52 4.05 1j2cA1 MET 34 HB2 -0.16 0.02 0.06 -0.04 2.15 2.03 1j2cA1 MET 34 HB3 -0.13 0.15 -0.03 -0.04 2.03 1.98 1j2cA1 MET 34 HG2 -0.99 -0.11 0.01 -0.04 2.63 1.50 1j2cA1 MET 34 HG3 -0.29 0.09 0.02 -0.04 2.56 2.33 1j2cA1 MET 34 HE3 -0.21 -0.01 -0.10 -0.04 2.10 1.73 1j2cA1 ARG 35 H -0.04 0.68 -0.21 -0.55 8.46 8.34 1j2cA1 ARG 35 HA -0.02 0.03 0.35 -0.75 4.34 3.94 1j2cA1 ARG 35 HB2 -0.01 0.32 -0.03 -0.04 1.90 2.14 1j2cA1 ARG 35 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.74 1j2cA1 ARG 35 HG2 -0.00 -0.06 -0.03 -0.04 1.67 1.54 1j2cA1 ARG 35 HG3 -0.00 -0.00 0.02 -0.04 1.67 1.64 1j2cA1 ARG 35 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.10 1j2cA1 ARG 35 HD3 0.01 0.28 -0.08 -0.04 3.22 3.39 1j2cA1 ASN 36 H -0.07 0.52 -0.18 -0.55 8.53 8.25 1j2cA1 ASN 36 HA -0.06 -0.04 0.37 -0.75 4.76 4.28 1j2cA1 ASN 36 HB2 -0.21 0.06 0.21 -0.04 2.88 2.90 1j2cA1 ASN 36 HB3 -0.16 0.26 0.08 -0.04 2.79 2.93 1j2cA1 ASN 36 HD21 -0.00 -0.09 -0.02 -0.04 7.03 6.88 1j2cA1 ASN 36 HD22 -0.04 -0.04 -0.03 -0.04 7.74 7.59 1j2cA1 PHE 37 H -0.12 0.47 -0.10 -0.55 8.34 8.03 1j2cA1 PHE 37 HA -0.18 -0.01 0.10 -0.75 4.62 3.77 1j2cA1 PHE 37 HB2 -0.36 0.06 0.13 -0.04 3.15 2.94 1j2cA1 PHE 37 HB3 -0.14 0.08 0.10 -0.04 3.06 3.06 1j2cA1 PHE 37 HD2 -0.05 0.00 -0.15 -0.04 7.28 7.04 1j2cA1 PHE 37 HE2 0.19 0.01 -0.01 -0.04 7.38 7.52 1j2cA1 PHE 37 HZ 0.03 0.00 -0.04 -0.04 7.32 7.27 1j2cA1 GLN 38 H 0.06 0.80 -0.16 -0.55 8.47 8.63 1j2cA1 GLN 38 HA 0.07 -0.07 0.35 -0.75 4.36 3.96 1j2cA1 GLN 38 HB2 -0.00 0.19 0.17 -0.04 2.15 2.47 1j2cA1 GLN 38 HB3 0.01 -0.03 -0.03 -0.04 2.02 1.93 1j2cA1 GLN 38 HG2 0.00 -0.04 0.00 -0.04 2.40 2.32 1j2cA1 GLN 38 HG3 0.00 -0.07 0.05 -0.04 2.39 2.34 1j2cA1 GLN 38 HE21 -0.04 -0.05 0.01 -0.04 6.97 6.85 1j2cA1 GLN 38 HE22 -0.00 -0.05 -0.00 -0.04 7.69 7.59 1j2cA1 LYS 39 H -0.00 0.50 -0.22 -0.55 8.42 8.15 1j2cA1 LYS 39 HA -0.00 0.09 0.66 -0.75 4.32 4.32 1j2cA1 LYS 39 HB2 -0.02 -0.08 0.22 -0.04 1.87 1.95 1j2cA1 LYS 39 HB3 -0.01 -0.05 0.09 -0.04 1.79 1.78 1j2cA1 LYS 39 HG2 -0.03 0.32 0.21 -0.04 1.46 1.92 1j2cA1 LYS 39 HG3 -0.04 -0.08 0.07 -0.04 1.46 1.36 1j2cA1 LYS 39 HD2 -0.03 -0.06 -0.03 -0.04 1.69 1.53 1j2cA1 LYS 39 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.59 1j2cA1 LYS 39 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1j2cA1 LYS 39 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1j2cA1 GLY 40 H 0.01 0.55 -0.58 -0.55 8.43 7.86 1j2cA1 GLY 40 HA2 -0.07 0.01 0.31 -0.51 4.01 3.75 1j2cA1 GLY 40 HA3 -0.05 0.04 0.49 -0.51 4.01 3.98 1j2cA1 GLN 41 H -0.08 0.29 -0.60 -0.55 8.47 7.53 1j2cA1 GLN 41 HA -0.11 0.07 0.54 -0.75 4.36 4.10 1j2cA1 VAL 42 H -0.21 0.47 0.10 -0.55 8.24 8.04 1j2cA1 VAL 42 HA -0.30 0.01 0.64 -0.75 4.13 3.73 1j2cA1 VAL 42 HB -0.86 0.04 -0.21 -0.04 2.12 1.05 1j2cA1 VAL 42 HG13 -0.61 0.03 -0.12 -0.04 0.97 0.23 1j2cA1 VAL 42 HG23 -0.59 -0.02 -0.16 -0.04 0.95 0.13 1j2cA1 SER 43 H -0.11 0.07 0.10 -0.55 8.46 7.97 1j2cA1 SER 43 HA -0.09 0.33 0.80 -0.75 4.49 4.77 1j2cA1 SER 43 HB2 -0.03 -0.04 0.17 -0.04 3.95 4.02 1j2cA1 SER 43 HB3 -0.05 0.13 0.06 -0.04 3.93 4.03 1j2cA1 ARG 44 H -0.04 0.24 0.19 -0.55 8.46 8.30 1j2cA1 ARG 44 HA -0.16 0.13 0.43 -0.75 4.34 3.99 1j2cA1 ARG 44 HB2 0.06 0.12 0.15 -0.04 1.90 2.19 1j2cA1 ARG 44 HB3 0.01 -0.04 0.16 -0.04 1.80 1.89 1j2cA1 ARG 44 HG2 -0.02 -0.02 -0.25 -0.04 1.67 1.34 1j2cA1 ARG 44 HG3 -0.04 0.01 0.06 -0.04 1.67 1.66 1j2cA1 ARG 44 HD2 0.22 0.07 0.02 -0.04 3.22 3.48 1j2cA1 ARG 44 HD3 0.27 0.05 0.04 -0.04 3.22 3.54 1j2cA1 GLU 45 H -0.02 0.08 -0.10 -0.55 8.60 8.02 1j2cA1 GLU 45 HA -0.03 0.15 0.40 -0.75 4.29 4.06 1j2cA1 GLU 45 HB2 0.01 0.06 0.09 -0.04 2.09 2.21 1j2cA1 GLU 45 HB3 0.01 -0.07 0.10 -0.04 1.99 1.99 1j2cA1 GLU 45 HG2 0.04 -0.01 -0.35 -0.04 2.34 1.98 1j2cA1 GLU 45 HG3 0.03 0.02 -0.03 -0.04 2.34 2.32 1j2cA1 GLY 46 H 0.04 0.04 -0.22 -0.55 8.43 7.74 1j2cA1 GLY 46 HA2 0.14 0.10 0.45 -0.51 4.01 4.19 1j2cA1 GLY 46 HA3 0.22 0.06 0.28 -0.51 4.01 4.06 1j2cA1 PHE 47 H 0.09 0.67 -0.08 -0.55 8.34 8.46 1j2cA1 PHE 47 HA 0.08 -0.01 0.36 -0.75 4.62 4.29 1j2cA1 PHE 47 HB2 -0.24 0.10 0.03 -0.04 3.15 3.00 1j2cA1 PHE 47 HB3 -0.49 0.07 0.08 -0.04 3.06 2.67 1j2cA1 PHE 47 HD2 -0.53 0.00 -0.06 -0.04 7.28 6.66 1j2cA1 PHE 47 HE2 0.44 0.08 -0.02 -0.04 7.38 7.84 1j2cA1 PHE 47 HZ 0.45 -0.02 -0.01 -0.04 7.32 7.70 1j2cA1 LYS 48 H -0.19 0.59 -0.25 -0.55 8.42 8.02 1j2cA1 LYS 48 HA -0.41 -0.00 0.44 -0.75 4.32 3.59 1j2cA1 LYS 48 HB2 -0.16 0.12 0.12 -0.04 1.87 1.92 1j2cA1 LYS 48 HB3 -0.26 -0.04 0.02 -0.04 1.79 1.47 1j2cA1 LYS 48 HG2 -0.56 -0.07 0.03 -0.04 1.46 0.82 1j2cA1 LYS 48 HG3 -0.59 0.12 0.12 -0.04 1.46 1.07 1j2cA1 LYS 48 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 1j2cA1 LYS 48 HD3 -0.16 -0.05 -0.08 -0.04 1.68 1.35 1j2cA1 LYS 48 HE2 -0.80 -0.05 -0.05 -0.04 2.99 2.05 1j2cA1 LYS 48 HE3 -0.83 -0.02 -0.18 -0.04 2.99 1.92 1j2cA1 LEU 49 H -0.01 0.33 -0.37 -0.55 8.37 7.76 1j2cA1 LEU 49 HA 0.07 0.05 0.51 -0.75 4.35 4.23 1j2cA1 LEU 49 HB2 0.03 0.13 0.28 -0.04 1.64 2.05 1j2cA1 LEU 49 HB3 -0.03 -0.09 -0.01 -0.04 1.64 1.47 1j2cA1 LEU 49 HG 0.06 0.08 0.05 -0.04 1.64 1.78 1j2cA1 LEU 49 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.89 1j2cA1 LEU 49 HD23 0.04 -0.03 0.04 -0.04 0.89 0.91 1j2cA1 VAL 50 H -0.02 0.59 0.00 -0.55 8.24 8.26 1j2cA1 VAL 50 HA -0.07 0.00 0.49 -0.75 4.13 3.81 1j2cA1 VAL 50 HB -0.02 -0.00 0.07 -0.04 2.12 2.12 1j2cA1 VAL 50 HG13 0.11 0.05 0.06 -0.04 0.97 1.15 1j2cA1 VAL 50 HG23 0.17 -0.02 -0.06 -0.04 0.95 1.00 1j2cA1 MET 51 H -0.29 0.64 -0.09 -0.55 8.47 8.18 1j2cA1 MET 51 HA -0.31 -0.00 0.42 -0.75 4.52 3.87 1j2cA1 MET 51 HB2 -0.34 0.09 0.09 -0.04 2.15 1.96 1j2cA1 MET 51 HB3 -0.21 -0.07 -0.00 -0.04 2.03 1.70 1j2cA1 MET 51 HG2 -1.31 0.32 0.09 -0.04 2.63 1.69 1j2cA1 MET 51 HG3 -0.71 0.02 -0.00 -0.04 2.56 1.82 1j2cA1 MET 51 HE3 -0.47 -0.02 -0.04 -0.04 2.10 1.54 1j2cA1 ALA 52 H -0.03 0.51 -0.24 -0.55 8.40 8.10 1j2cA1 ALA 52 HA -0.06 0.01 0.48 -0.75 4.34 4.02 1j2cA1 ALA 52 HB3 0.03 0.06 0.15 -0.04 1.41 1.62 1j2cA1 SER 53 H 0.00 0.45 -0.24 -0.55 8.46 8.12 1j2cA1 SER 53 HA 0.21 0.01 0.44 -0.75 4.49 4.39 1j2cA1 SER 53 HB2 -0.04 0.16 0.22 -0.04 3.95 4.25 1j2cA1 SER 53 HB3 -0.03 -0.11 0.01 -0.04 3.93 3.76 1j2cA1 LEU 54 H -0.10 0.67 -0.10 -0.55 8.37 8.29 1j2cA1 LEU 54 HA -0.10 -0.05 0.42 -0.75 4.35 3.86 1j2cA1 LEU 54 HB2 -0.34 0.13 0.12 -0.04 1.64 1.51 1j2cA1 LEU 54 HB3 -0.23 -0.08 0.02 -0.04 1.64 1.30 1j2cA1 LEU 54 HG -0.14 0.31 0.05 -0.04 1.64 1.82 1j2cA1 LEU 54 HD13 -0.49 -0.01 -0.07 -0.04 0.93 0.31 1j2cA1 LEU 54 HD23 -0.03 -0.03 -0.03 -0.04 0.89 0.75 1j2cA1 TYR 55 H -0.02 0.49 -0.42 -0.55 8.29 7.80 1j2cA1 TYR 55 HA -0.10 -0.06 0.35 -0.75 4.56 3.99 1j2cA1 TYR 55 HB2 -0.23 0.01 0.09 -0.04 3.06 2.89 1j2cA1 TYR 55 HB3 -0.29 0.33 0.22 -0.04 2.98 3.19 1j2cA1 TYR 55 HD2 -0.47 0.03 -0.10 -0.04 7.15 6.57 1j2cA1 TYR 55 HE2 0.06 0.00 -0.08 -0.04 6.85 6.79 1j2cA1 HIS 56 H -0.11 0.48 -0.12 -0.55 8.41 8.10 1j2cA1 HIS 56 HA -0.41 0.03 0.38 -0.75 4.63 3.88 1j2cA1 HIS 56 HB2 0.02 0.09 0.11 -0.04 3.26 3.44 1j2cA1 HIS 56 HB3 -0.08 -0.06 -0.02 -0.04 3.20 2.99 1j2cA1 HIS 56 HD2 0.18 -0.08 0.03 -0.04 6.97 7.06 1j2cA1 HIS 56 HE1 -0.07 0.03 -0.07 -0.04 7.75 7.60 1j2cA1 ILE 57 H -0.11 0.50 -0.18 -0.55 8.25 7.91 1j2cA1 ILE 57 HA -0.34 0.02 0.44 -0.75 4.18 3.55 1j2cA1 ILE 57 HB -0.36 0.06 0.17 -0.04 1.89 1.72 1j2cA1 ILE 57 HG12 -0.65 -0.06 -0.00 -0.04 1.49 0.74 1j2cA1 ILE 57 HG13 -0.20 0.14 0.07 -0.04 1.21 1.17 1j2cA1 ILE 57 HG23 -0.99 -0.02 -0.16 -0.04 0.93 -0.28 1j2cA1 ILE 57 HD13 -0.42 -0.02 -0.09 -0.04 0.88 0.31 1j2cA1 TYR 58 H -0.07 0.81 0.05 -0.55 8.29 8.53 1j2cA1 TYR 58 HA -0.18 -0.02 0.46 -0.75 4.56 4.06 1j2cA1 TYR 58 HB2 -0.12 0.25 0.09 -0.04 3.06 3.24 1j2cA1 TYR 58 HB3 -0.05 -0.19 -0.02 -0.04 2.98 2.68 1j2cA1 TYR 58 HD2 -0.06 0.06 0.05 -0.04 7.15 7.16 1j2cA1 TYR 58 HE2 -0.13 0.01 -0.05 -0.04 6.85 6.63 1j2cA1 THR 59 H -0.23 0.54 -0.37 -0.55 8.28 7.68 1j2cA1 THR 59 HA -0.10 -0.07 0.40 -0.75 4.39 3.87 1j2cA1 THR 59 HB -0.33 0.16 0.16 -0.04 4.32 4.27 1j2cA1 THR 59 HG23 -0.08 -0.02 -0.13 -0.04 1.22 0.95 1j2cA1 ALA 60 H -0.19 0.52 -0.16 -0.55 8.40 8.02 1j2cA1 ALA 60 HA -0.07 0.04 0.46 -0.75 4.34 4.01 1j2cA1 ALA 60 HB3 -0.39 0.03 0.14 -0.04 1.41 1.16 1j2cA1 LEU 61 H -0.26 0.68 0.01 -0.55 8.37 8.26 1j2cA1 LEU 61 HA -0.20 0.03 0.37 -0.75 4.35 3.80 1j2cA1 LEU 61 HB2 -0.30 0.02 0.06 -0.04 1.64 1.37 1j2cA1 LEU 61 HB3 -0.27 0.03 0.18 -0.04 1.64 1.54 1j2cA1 LEU 61 HG -0.05 -0.01 -0.32 -0.04 1.64 1.21 1j2cA1 LEU 61 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1j2cA1 LEU 61 HD23 -0.46 -0.00 -0.06 -0.04 0.89 0.32 1j2cA1 GLU 62 H -0.09 0.75 -0.07 -0.55 8.60 8.65 1j2cA1 GLU 62 HA -0.11 -0.01 0.44 -0.75 4.29 3.86 1j2cA1 GLU 62 HB2 -0.05 0.28 0.18 -0.04 2.09 2.46 1j2cA1 GLU 62 HB3 -0.09 -0.03 0.06 -0.04 1.99 1.88 1j2cA1 GLU 62 HG2 -1.31 -0.02 0.08 -0.04 2.34 1.05 1j2cA1 GLU 62 HG3 -0.11 -0.00 0.04 -0.04 2.34 2.22 1j2cA1 GLU 63 H -0.03 0.42 -0.45 -0.55 8.60 7.98 1j2cA1 GLU 63 HA 0.05 0.01 0.54 -0.75 4.29 4.14 1j2cA1 GLU 63 HB2 0.04 0.05 0.14 -0.04 2.09 2.28 1j2cA1 GLU 63 HB3 0.06 0.16 0.22 -0.04 1.99 2.38 1j2cA1 GLU 63 HG2 0.07 -0.01 -0.17 -0.04 2.34 2.19 1j2cA1 GLU 63 HG3 0.05 -0.05 0.05 -0.04 2.34 2.34 1j2cA1 GLU 64 H -0.03 0.50 -0.11 -0.55 8.60 8.40 1j2cA1 GLU 64 HA 0.01 0.07 0.52 -0.75 4.29 4.13 1j2cA1 GLU 64 HB2 -0.10 0.12 0.16 -0.04 2.09 2.24 1j2cA1 GLU 64 HB3 -0.06 -0.08 0.08 -0.04 1.99 1.89 1j2cA1 GLU 64 HG2 -0.05 0.18 -0.01 -0.04 2.34 2.42 1j2cA1 GLU 64 HG3 -0.08 0.14 -0.06 -0.04 2.34 2.29 1j2cA1 ILE 65 H -0.02 0.39 -0.20 -0.55 8.25 7.87 1j2cA1 ILE 65 HA -0.23 0.05 0.38 -0.75 4.18 3.62 1j2cA1 ILE 65 HB 0.12 0.06 0.13 -0.04 1.89 2.16 1j2cA1 ILE 65 HG12 -0.32 -0.02 -0.07 -0.04 1.49 1.04 1j2cA1 ILE 65 HG13 -0.07 0.21 -0.03 -0.04 1.21 1.28 1j2cA1 ILE 65 HG23 0.65 -0.01 -0.19 -0.04 0.93 1.34 1j2cA1 ILE 65 HD13 0.34 -0.04 -0.11 -0.04 0.88 1.03 1j2cA1 GLU 66 H 0.11 0.41 -0.27 -0.55 8.60 8.30 1j2cA1 GLU 66 HA 0.17 0.00 0.42 -0.75 4.29 4.12 1j2cA1 GLU 66 HB2 0.09 0.15 0.18 -0.04 2.09 2.47 1j2cA1 GLU 66 HB3 0.09 -0.03 0.00 -0.04 1.99 2.01 1j2cA1 GLU 66 HG2 0.23 0.20 0.13 -0.04 2.34 2.85 1j2cA1 GLU 66 HG3 0.15 -0.04 0.04 -0.04 2.34 2.45 1j2cA1 ARG 67 H 0.03 0.38 -0.24 -0.55 8.46 8.08 1j2cA1 ARG 67 HA 0.01 0.00 0.42 -0.75 4.34 4.01 1j2cA1 ARG 67 HB2 0.01 0.05 0.16 -0.04 1.90 2.08 1j2cA1 ARG 67 HB3 -0.00 0.13 0.14 -0.04 1.80 2.02 1j2cA1 ARG 67 HG2 -0.00 -0.02 -0.04 -0.04 1.67 1.57 1j2cA1 ARG 67 HG3 -0.00 -0.06 0.06 -0.04 1.67 1.63 1j2cA1 ARG 67 HD2 -0.00 0.19 -0.06 -0.04 3.22 3.30 1j2cA1 ARG 67 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1j2cA1 ASN 68 H -0.02 0.41 -0.35 -0.55 8.53 8.02 1j2cA1 ASN 68 HA -0.00 0.15 0.93 -0.75 4.76 5.08 1j2cA1 ASN 68 HB2 -0.06 0.07 0.09 -0.04 2.88 2.94 1j2cA1 ASN 68 HB3 0.03 -0.15 0.19 -0.04 2.79 2.82 1j2cA1 ASN 68 HD21 -0.02 0.41 0.15 -0.04 7.03 7.54 1j2cA1 ASN 68 HD22 -0.05 0.31 0.13 -0.04 7.74 8.09 1j2cA1 LYS 69 H -0.05 0.40 -0.34 -0.55 8.42 7.87 1j2cA1 LYS 69 HA 0.00 0.03 0.36 -0.75 4.32 3.96 1j2cA1 LYS 69 HB2 -1.24 -0.06 0.08 -0.04 1.87 0.61 1j2cA1 LYS 69 HB3 -0.44 0.07 0.15 -0.04 1.79 1.52 1j2cA1 LYS 69 HG2 -0.14 0.30 0.13 -0.04 1.46 1.71 1j2cA1 LYS 69 HG3 -0.24 -0.06 -0.10 -0.04 1.46 1.02 1j2cA1 LYS 69 HD2 -0.40 -0.06 -0.00 -0.04 1.69 1.19 1j2cA1 LYS 69 HD3 -0.15 -0.05 0.08 -0.04 1.68 1.51 1j2cA1 LYS 69 HE2 -0.03 0.12 0.05 -0.04 2.99 3.09 1j2cA1 LYS 69 HE3 -0.07 -0.04 0.00 -0.04 2.99 2.84 1j2cA1 GLN 70 H -0.07 0.14 -0.28 -0.55 8.47 7.72 1j2cA1 GLN 70 HA -0.07 0.16 0.66 -0.75 4.36 4.35 1j2cA1 GLN 70 HB2 -0.04 0.03 0.05 -0.04 2.15 2.15 1j2cA1 GLN 70 HB3 -0.03 -0.02 0.06 -0.04 2.02 1.99 1j2cA1 GLN 70 HG2 -0.08 -0.01 -0.04 -0.04 2.40 2.23 1j2cA1 GLN 70 HG3 -0.04 -0.01 0.02 -0.04 2.39 2.32 1j2cA1 GLN 70 HE21 -0.03 -0.01 0.00 -0.04 6.97 6.89 1j2cA1 GLN 70 HE22 -0.05 -0.01 -0.01 -0.04 7.69 7.58 1j2cA1 ASN 71 H 0.02 0.38 -0.33 -0.55 8.53 8.06 1j2cA1 ASN 71 HA 0.01 0.15 0.62 -0.75 4.76 4.79 1j2cA1 ASN 71 HB2 0.03 0.04 0.15 -0.04 2.88 3.06 1j2cA1 ASN 71 HB3 0.08 0.04 0.18 -0.04 2.79 3.05 1j2cA1 ASN 71 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 1j2cA1 ASN 71 HD22 0.02 0.09 0.03 -0.04 7.74 7.84 1j2cA1 PRO 72 HA 0.00 0.10 0.41 -0.51 4.44 4.44 1j2cA1 PRO 72 HB2 0.01 -0.02 0.06 -0.04 2.28 2.29 1j2cA1 PRO 72 HB3 -0.00 0.05 0.14 -0.04 2.02 2.17 1j2cA1 PRO 72 HG2 0.00 0.02 0.13 -0.04 2.03 2.13 1j2cA1 PRO 72 HG3 -0.00 0.10 0.14 -0.04 2.03 2.22 1j2cA1 PRO 72 HD2 0.01 0.04 0.26 -0.04 3.68 3.94 1j2cA1 PRO 72 HD3 0.00 0.38 0.42 -0.04 3.65 4.42 1j2cA1 VAL 73 H 0.05 0.08 -0.45 -0.55 8.24 7.37 1j2cA1 VAL 73 HA 0.05 0.08 0.51 -0.75 4.13 4.01 1j2cA1 VAL 73 HB 0.08 0.01 0.15 -0.04 2.12 2.32 1j2cA1 VAL 73 HG13 0.04 -0.01 0.02 -0.04 0.97 0.98 1j2cA1 VAL 73 HG23 0.10 -0.01 -0.28 -0.04 0.95 0.72 1j2cA1 TYR 74 H 0.12 0.40 -0.29 -0.55 8.29 7.97 1j2cA1 TYR 74 HA 0.06 0.12 0.79 -0.75 4.56 4.78 1j2cA1 TYR 74 HB2 0.08 -0.01 -0.19 -0.04 3.06 2.89 1j2cA1 TYR 74 HB3 0.05 0.21 0.01 -0.04 2.98 3.21 1j2cA1 TYR 74 HD2 0.13 0.06 -0.20 -0.04 7.15 7.10 1j2cA1 TYR 74 HE2 0.35 -0.05 -0.16 -0.04 6.85 6.95 1j2cA1 ALA 75 H 0.07 0.67 0.17 -0.55 8.40 8.76 1j2cA1 ALA 75 HA -0.01 0.05 0.36 -0.75 4.34 4.00 1j2cA1 ALA 75 HB3 -0.03 -0.02 -0.11 -0.04 1.41 1.21 1j2cA1 PRO 76 HA -0.15 0.06 0.47 -0.51 4.44 4.31 1j2cA1 PRO 76 HB2 -0.13 0.06 -0.10 -0.04 2.28 2.07 1j2cA1 PRO 76 HB3 -0.09 -0.00 0.06 -0.04 2.02 1.94 1j2cA1 PRO 76 HG2 -0.06 0.06 -0.07 -0.04 2.03 1.92 1j2cA1 PRO 76 HG3 -0.06 -0.01 -0.02 -0.04 2.03 1.90 1j2cA1 PRO 76 HD2 -0.09 0.10 -0.41 -0.04 3.68 3.24 1j2cA1 PRO 76 HD3 -0.05 0.02 -0.04 -0.04 3.65 3.54 1j2cA1 LEU 77 H -0.38 0.77 -0.29 -0.55 8.37 7.93 1j2cA1 LEU 77 HA -0.08 0.17 0.79 -0.75 4.35 4.47 1j2cA1 LEU 77 HB2 -0.69 0.10 0.02 -0.04 1.64 1.02 1j2cA1 LEU 77 HB3 -0.10 -0.12 0.10 -0.04 1.64 1.48 1j2cA1 LEU 77 HG -0.26 0.03 -0.24 -0.04 1.64 1.14 1j2cA1 LEU 77 HD13 -0.09 -0.03 -0.02 -0.04 0.93 0.76 1j2cA1 LEU 77 HD23 -0.62 0.02 -0.23 -0.04 0.89 0.02 1j2cA1 TYR 78 H -0.18 0.50 -0.25 -0.55 8.29 7.81 1j2cA1 TYR 78 HA 0.16 -0.03 0.46 -0.75 4.56 4.38 1j2cA1 TYR 78 HB2 0.03 0.05 0.11 -0.04 3.06 3.20 1j2cA1 TYR 78 HB3 -0.14 0.11 0.24 -0.04 2.98 3.16 1j2cA1 TYR 78 HD2 0.15 0.01 -0.01 -0.04 7.15 7.26 1j2cA1 TYR 78 HE2 0.10 -0.02 -0.07 -0.04 6.85 6.82 1j2cA1 PHE 79 H 0.17 0.23 0.12 -0.55 8.34 8.31 1j2cA1 PHE 79 HA -0.15 0.24 0.86 -0.75 4.62 4.81 1j2cA1 PHE 79 HB2 0.10 0.03 0.12 -0.04 3.15 3.36 1j2cA1 PHE 79 HB3 0.07 -0.17 0.14 -0.04 3.06 3.05 1j2cA1 PHE 79 HD2 0.20 0.09 -0.10 -0.04 7.28 7.43 1j2cA1 PHE 79 HE2 -0.07 0.00 -0.04 -0.04 7.38 7.24 1j2cA1 PHE 79 HZ -0.14 0.02 -0.06 -0.04 7.32 7.09 1j2cA1 PRO 80 HA -1.56 -0.05 0.47 -0.51 4.44 2.78 1j2cA1 PRO 80 HB2 -0.36 0.07 -0.02 -0.04 2.28 1.92 1j2cA1 PRO 80 HB3 -0.81 0.04 0.08 -0.04 2.02 1.28 1j2cA1 PRO 80 HG2 -0.40 -0.02 0.06 -0.04 2.03 1.63 1j2cA1 PRO 80 HG3 -0.78 0.11 0.01 -0.04 2.03 1.32 1j2cA1 PRO 80 HD2 -0.84 0.35 -0.23 -0.04 3.68 2.92 1j2cA1 PRO 80 HD3 -1.82 0.09 -0.16 -0.04 3.65 1.72 1j2cA1 GLU 81 H -0.19 0.14 -0.17 -0.55 8.60 7.83 1j2cA1 GLU 81 HA -0.08 0.08 0.30 -0.75 4.29 3.83 1j2cA1 GLU 81 HB2 -0.05 -0.01 0.06 -0.04 2.09 2.05 1j2cA1 GLU 81 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.93 1j2cA1 GLU 81 HG2 -0.01 0.00 -0.04 -0.04 2.34 2.25 1j2cA1 GLU 81 HG3 -0.02 0.04 -0.23 -0.04 2.34 2.08 1j2cA1 GLU 82 H -0.02 0.03 -0.29 -0.55 8.60 7.77 1j2cA1 GLU 82 HA -0.10 0.11 0.60 -0.75 4.29 4.14 1j2cA1 GLU 82 HB2 -0.14 -0.00 0.02 -0.04 2.09 1.92 1j2cA1 GLU 82 HB3 -0.60 -0.02 -0.10 -0.04 1.99 1.23 1j2cA1 GLU 82 HG2 -0.05 -0.01 -0.04 -0.04 2.34 2.20 1j2cA1 GLU 82 HG3 -0.06 0.11 -0.11 -0.04 2.34 2.24 1j2cA1 LEU 83 H -0.09 0.46 0.01 -0.55 8.37 8.20 1j2cA1 LEU 83 HA 0.04 0.29 1.07 -0.75 4.35 4.99 1j2cA1 LEU 83 HB2 -0.24 0.00 0.07 -0.04 1.64 1.42 1j2cA1 LEU 83 HB3 -0.85 -0.07 -0.07 -0.04 1.64 0.61 1j2cA1 LEU 83 HG -0.19 -0.06 -0.14 -0.04 1.64 1.21 1j2cA1 LEU 83 HD13 -0.10 -0.01 -0.05 -0.04 0.93 0.73 1j2cA1 LEU 83 HD23 -0.29 0.03 -0.14 -0.04 0.89 0.45 1j2cA1 HIS 84 H 0.07 0.16 0.13 -0.55 8.41 8.23 1j2cA1 HIS 84 HA 0.15 -0.10 0.38 -0.75 4.63 4.31 1j2cA1 HIS 84 HB2 -0.01 0.24 0.17 -0.04 3.26 3.62 1j2cA1 HIS 84 HB3 0.06 -0.17 0.07 -0.04 3.20 3.12 1j2cA1 HIS 84 HD2 -0.08 -0.03 -0.04 -0.04 6.97 6.78 1j2cA1 HIS 84 HE1 0.19 0.07 -0.01 -0.04 7.75 7.95 1j2cA1 ARG 85 H 0.13 0.03 0.20 -0.55 8.46 8.27 1j2cA1 ARG 85 HA -0.15 0.32 0.92 -0.75 4.34 4.67 1j2cA1 ARG 85 HB2 -0.40 -0.06 -0.01 -0.04 1.90 1.39 1j2cA1 ARG 85 HB3 -0.21 -0.00 0.12 -0.04 1.80 1.66 1j2cA1 ARG 85 HG2 -0.13 -0.11 0.02 -0.04 1.67 1.40 1j2cA1 ARG 85 HG3 -0.73 -0.00 -0.01 -0.04 1.67 0.89 1j2cA1 ARG 85 HD2 -0.16 0.22 -0.50 -0.04 3.22 2.74 1j2cA1 ARG 85 HD3 -0.08 -0.04 -0.01 -0.04 3.22 3.05 1j2cA1 ARG 86 H 0.07 0.09 0.00 -0.55 8.46 8.06 1j2cA1 ARG 86 HA 0.05 0.10 0.31 -0.75 4.34 4.05 1j2cA1 ARG 86 HB2 0.04 0.05 0.02 -0.04 1.90 1.98 1j2cA1 ARG 86 HB3 0.08 -0.03 0.07 -0.04 1.80 1.88 1j2cA1 ARG 86 HG2 0.13 0.01 -0.29 -0.04 1.67 1.47 1j2cA1 ARG 86 HG3 0.07 0.03 -0.03 -0.04 1.67 1.70 1j2cA1 ARG 86 HD2 0.03 0.04 -0.01 -0.04 3.22 3.25 1j2cA1 ARG 86 HD3 0.08 -0.01 -0.05 -0.04 3.22 3.21 1j2cA1 ALA 87 H 0.05 0.16 -0.18 -0.55 8.40 7.88 1j2cA1 ALA 87 HA 0.06 0.06 0.33 -0.75 4.34 4.04 1j2cA1 ALA 87 HB3 0.02 0.04 -0.00 -0.04 1.41 1.43 1j2cA1 ALA 88 H -0.03 0.14 -0.41 -0.55 8.40 7.56 1j2cA1 ALA 88 HA -0.05 0.03 0.38 -0.75 4.34 3.94 1j2cA1 ALA 88 HB3 -0.12 0.04 -0.09 -0.04 1.41 1.20 1j2cA1 LEU 89 H 0.00 0.77 -0.06 -0.55 8.37 8.54 1j2cA1 LEU 89 HA -0.02 -0.05 0.43 -0.75 4.35 3.95 1j2cA1 LEU 89 HB2 0.08 0.11 0.10 -0.04 1.64 1.89 1j2cA1 LEU 89 HB3 0.07 -0.02 0.01 -0.04 1.64 1.66 1j2cA1 LEU 89 HG 0.10 0.02 -0.02 -0.04 1.64 1.70 1j2cA1 LEU 89 HD13 -0.12 -0.03 -0.27 -0.04 0.93 0.47 1j2cA1 LEU 89 HD23 -0.31 0.01 -0.02 -0.04 0.89 0.53 1j2cA1 GLU 90 H -0.03 0.47 -0.30 -0.55 8.60 8.20 1j2cA1 GLU 90 HA -0.77 0.03 0.46 -0.75 4.29 3.26 1j2cA1 GLU 90 HB2 0.02 0.17 0.15 -0.04 2.09 2.39 1j2cA1 GLU 90 HB3 0.08 -0.03 0.01 -0.04 1.99 2.00 1j2cA1 GLU 90 HG2 0.33 -0.03 -0.01 -0.04 2.34 2.59 1j2cA1 GLU 90 HG3 0.23 0.11 -0.02 -0.04 2.34 2.62 1j2cA1 GLN 91 H -0.09 0.43 -0.17 -0.55 8.47 8.09 1j2cA1 GLN 91 HA -0.06 0.05 0.43 -0.75 4.36 4.03 1j2cA1 GLN 91 HB2 -0.05 0.05 0.17 -0.04 2.15 2.28 1j2cA1 GLN 91 HB3 -0.05 -0.05 0.07 -0.04 2.02 1.95 1j2cA1 GLN 91 HG2 -0.04 0.35 0.19 -0.04 2.40 2.87 1j2cA1 GLN 91 HG3 -0.04 -0.03 0.04 -0.04 2.39 2.32 1j2cA1 GLN 91 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.89 1j2cA1 GLN 91 HE22 0.01 0.17 0.03 -0.04 7.69 7.86 1j2cA1 ASP 92 H -0.07 0.47 -0.09 -0.55 8.40 8.17 1j2cA1 ASP 92 HA 0.05 -0.07 0.41 -0.75 4.63 4.27 1j2cA1 ASP 92 HB2 0.03 0.12 0.14 -0.04 2.71 2.96 1j2cA1 ASP 92 HB3 0.31 0.07 -0.01 -0.04 2.70 3.03 1j2cA1 MET 93 H -0.39 0.57 -0.22 -0.55 8.47 7.88 1j2cA1 MET 93 HA 0.06 0.02 0.44 -0.75 4.52 4.29 1j2cA1 MET 93 HB2 -1.98 0.09 0.13 -0.04 2.15 0.36 1j2cA1 MET 93 HB3 -1.07 -0.06 -0.01 -0.04 2.03 0.84 1j2cA1 MET 93 HG2 -0.62 0.28 0.06 -0.04 2.63 2.30 1j2cA1 MET 93 HG3 -1.26 -0.04 -0.02 -0.04 2.56 1.21 1j2cA1 MET 93 HE3 0.01 0.00 -0.29 -0.04 2.10 1.78 1j2cA1 ALA 94 H -0.47 0.46 -0.22 -0.55 8.40 7.62 1j2cA1 ALA 94 HA 0.12 0.23 0.41 -0.75 4.34 4.35 1j2cA1 ALA 94 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 1j2cA1 PHE 95 H 0.06 0.42 -0.17 -0.55 8.34 8.09 1j2cA1 PHE 95 HA -0.16 0.02 0.42 -0.75 4.62 4.15 1j2cA1 PHE 95 HB2 -0.22 -0.06 0.10 -0.04 3.15 2.93 1j2cA1 PHE 95 HB3 -0.38 0.10 0.20 -0.04 3.06 2.95 1j2cA1 PHE 95 HD2 -1.20 0.01 -0.08 -0.04 7.28 5.97 1j2cA1 PHE 95 HE2 -0.94 0.00 -0.07 -0.04 7.38 6.33 1j2cA1 PHE 95 HZ -0.37 0.04 -0.06 -0.04 7.32 6.89 1j2cA1 TRP 96 H 0.23 0.52 -0.02 -0.55 7.97 8.15 1j2cA1 TRP 96 HA -0.15 0.11 0.61 -0.75 4.62 4.44 1j2cA1 TRP 96 HB2 0.05 0.02 0.15 -0.04 3.23 3.41 1j2cA1 TRP 96 HB3 -0.23 -0.04 0.02 -0.04 3.23 2.94 1j2cA1 TRP 96 HD1 0.16 0.05 0.01 -0.04 7.22 7.40 1j2cA1 TRP 96 HE1 0.41 0.33 0.15 -0.04 10.20 11.05 1j2cA1 TRP 96 HE3 -0.02 0.01 0.05 -0.04 7.59 7.59 1j2cA1 TRP 96 HZ2 0.24 0.04 -0.05 -0.04 7.44 7.63 1j2cA1 TRP 96 HZ3 0.06 -0.02 0.02 -0.04 7.13 7.15 1j2cA1 TRP 96 HH2 0.10 0.05 -0.04 -0.04 7.19 7.25 1j2cA1 TYR 97 H 0.35 0.70 0.06 -0.55 8.29 8.85 1j2cA1 TYR 97 HA 0.15 0.17 0.87 -0.75 4.56 4.99 1j2cA1 TYR 97 HB2 0.24 0.13 0.10 -0.04 3.06 3.49 1j2cA1 TYR 97 HB3 0.21 -0.10 0.05 -0.04 2.98 3.09 1j2cA1 TYR 97 HD2 0.12 0.01 0.00 -0.04 7.15 7.24 1j2cA1 TYR 97 HE2 0.04 0.01 -0.02 -0.04 6.85 6.84 1j2cA1 GLY 98 H 0.14 0.32 -0.20 -0.55 8.43 8.15 1j2cA1 GLY 98 HA2 0.07 0.14 0.34 -0.51 4.01 4.06 1j2cA1 GLY 98 HA3 0.13 0.07 0.62 -0.51 4.01 4.32 1j2cA1 PRO 99 HA 0.05 0.05 0.45 -0.51 4.44 4.48 1j2cA1 PRO 99 HB2 0.10 0.01 0.07 -0.04 2.28 2.41 1j2cA1 PRO 99 HB3 -0.08 0.01 0.09 -0.04 2.02 2.00 1j2cA1 PRO 99 HG2 0.08 0.04 0.09 -0.04 2.03 2.20 1j2cA1 PRO 99 HG3 0.04 0.04 0.10 -0.04 2.03 2.17 1j2cA1 PRO 99 HD2 0.13 0.13 0.21 -0.04 3.68 4.11 1j2cA1 PRO 99 HD3 0.07 0.16 0.23 -0.04 3.65 4.07 1j2cA1 HIS 100 H 0.22 0.22 -0.25 -0.55 8.41 8.06 1j2cA1 HIS 100 HA -0.13 0.18 0.95 -0.75 4.63 4.88 1j2cA1 HIS 100 HB2 0.01 0.07 0.12 -0.04 3.26 3.43 1j2cA1 HIS 100 HB3 -0.05 -0.05 0.14 -0.04 3.20 3.20 1j2cA1 HIS 100 HD2 -0.06 -0.01 -0.02 -0.04 6.97 6.84 1j2cA1 HIS 100 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 1j2cA1 TRP 101 H 0.07 0.38 -0.37 -0.55 7.97 7.50 1j2cA1 TRP 101 HA 0.02 0.12 0.39 -0.75 4.62 4.39 1j2cA1 TRP 101 HB2 -0.11 -0.05 -0.02 -0.04 3.23 3.01 1j2cA1 TRP 101 HB3 0.08 0.23 -0.16 -0.04 3.23 3.34 1j2cA1 TRP 101 HD1 -0.03 0.30 -0.02 -0.04 7.22 7.44 1j2cA1 TRP 101 HE1 -0.06 0.00 0.00 -0.04 10.20 10.11 1j2cA1 TRP 101 HE3 -0.41 -0.01 -0.33 -0.04 7.59 6.80 1j2cA1 TRP 101 HZ2 -0.09 -0.02 -0.01 -0.04 7.44 7.29 1j2cA1 TRP 101 HZ3 -1.22 0.02 -0.09 -0.04 7.13 5.80 1j2cA1 TRP 101 HH2 -0.25 -0.02 -0.05 -0.04 7.19 6.83 1j2cA1 GLN 102 H -0.86 0.12 -0.22 -0.55 8.47 6.96 1j2cA1 GLN 102 HA -0.58 0.10 0.36 -0.75 4.36 3.48 1j2cA1 GLN 102 HB2 -0.41 0.01 -0.05 -0.04 2.15 1.66 1j2cA1 GLN 102 HB3 -0.47 0.03 0.04 -0.04 2.02 1.58 1j2cA1 GLN 102 HG2 -0.70 0.02 0.01 -0.04 2.40 1.69 1j2cA1 GLN 102 HG3 -2.08 0.01 0.00 -0.04 2.39 0.28 1j2cA1 GLN 102 HE21 -0.98 0.24 0.08 -0.04 6.97 6.26 1j2cA1 GLN 102 HE22 -3.29 0.01 -0.00 -0.04 7.69 4.36 1j2cA1 GLU 103 H -0.11 0.16 -0.39 -0.55 8.60 7.71 1j2cA1 GLU 103 HA -0.04 0.24 0.88 -0.75 4.29 4.61 1j2cA1 GLU 103 HB2 -0.01 0.02 0.02 -0.04 2.09 2.08 1j2cA1 GLU 103 HB3 -0.03 -0.02 0.01 -0.04 1.99 1.90 1j2cA1 GLU 103 HG2 0.01 0.22 0.03 -0.04 2.34 2.56 1j2cA1 GLU 103 HG3 0.00 -0.01 -0.02 -0.04 2.34 2.28 1j2cA1 ALA 104 H 0.01 0.05 -0.19 -0.55 8.40 7.72 1j2cA1 ALA 104 HA 0.06 0.14 0.76 -0.75 4.34 4.55 1j2cA1 ALA 104 HB3 0.18 -0.02 0.06 -0.04 1.41 1.59 1j2cA1 ILE 105 H -0.12 0.45 0.05 -0.55 8.25 8.09 1j2cA1 ILE 105 HA -0.61 0.03 0.40 -0.75 4.18 3.25 1j2cA1 ILE 105 HB -0.25 -0.00 0.07 -0.04 1.89 1.67 1j2cA1 ILE 105 HG12 0.01 0.17 0.08 -0.04 1.49 1.70 1j2cA1 ILE 105 HG13 0.09 0.01 -0.15 -0.04 1.21 1.12 1j2cA1 ILE 105 HG23 -0.69 0.02 0.10 -0.04 0.93 0.31 1j2cA1 ILE 105 HD13 -0.06 -0.03 -0.04 -0.04 0.88 0.71 1j2cA1 PRO 106 HA 0.11 0.12 0.46 -0.51 4.44 4.63 1j2cA1 PRO 106 HB2 0.10 -0.11 0.02 -0.04 2.28 2.24 1j2cA1 PRO 106 HB3 0.10 0.08 0.10 -0.04 2.02 2.26 1j2cA1 PRO 106 HG2 0.12 -0.04 0.04 -0.04 2.03 2.11 1j2cA1 PRO 106 HG3 0.13 0.03 0.08 -0.04 2.03 2.23 1j2cA1 PRO 106 HD2 -0.08 0.04 0.23 -0.04 3.68 3.84 1j2cA1 PRO 106 HD3 0.12 0.21 0.20 -0.04 3.65 4.13 1j2cA1 TYR 107 H 0.14 0.17 -0.05 -0.55 8.29 8.00 1j2cA1 TYR 107 HA -0.08 0.10 0.65 -0.75 4.56 4.48 1j2cA1 TYR 107 HB2 -0.16 0.15 -0.17 -0.04 3.06 2.83 1j2cA1 TYR 107 HB3 -0.09 -0.01 0.13 -0.04 2.98 2.97 1j2cA1 TYR 107 HD2 -0.34 0.01 0.01 -0.04 7.15 6.79 1j2cA1 TYR 107 HE2 -0.15 -0.01 -0.13 -0.04 6.85 6.52 1j2cA1 THR 108 H 0.05 0.14 -0.02 -0.55 8.28 7.90 1j2cA1 THR 108 HA -0.07 0.19 0.43 -0.75 4.39 4.19 1j2cA1 THR 108 HB -0.04 0.05 0.15 -0.04 4.32 4.43 1j2cA1 THR 108 HG23 0.01 0.04 0.03 -0.04 1.22 1.26 1j2cA1 PRO 109 HA -0.18 0.13 0.49 -0.51 4.44 4.37 1j2cA1 PRO 109 HB2 -0.07 -0.01 0.12 -0.04 2.28 2.28 1j2cA1 PRO 109 HB3 -0.09 0.07 0.09 -0.04 2.02 2.05 1j2cA1 PRO 109 HG2 -0.06 0.09 0.10 -0.04 2.03 2.12 1j2cA1 PRO 109 HG3 -0.09 0.11 0.10 -0.04 2.03 2.11 1j2cA1 PRO 109 HD2 -0.06 0.10 0.24 -0.04 3.68 3.92 1j2cA1 PRO 109 HD3 -0.07 0.20 0.24 -0.04 3.65 3.98 1j2cA1 ALA 110 H -0.06 0.19 -0.05 -0.55 8.40 7.93 1j2cA1 ALA 110 HA 0.03 0.09 0.40 -0.75 4.34 4.10 1j2cA1 ALA 110 HB3 -0.03 0.03 -0.00 -0.04 1.41 1.36 1j2cA1 THR 111 H -0.06 0.07 -0.47 -0.55 8.28 7.26 1j2cA1 THR 111 HA 0.03 0.06 0.41 -0.75 4.39 4.13 1j2cA1 THR 111 HB -0.05 0.21 0.03 -0.04 4.32 4.46 1j2cA1 THR 111 HG23 0.20 0.02 -0.01 -0.04 1.22 1.39 1j2cA1 GLN 112 H -0.29 0.51 -0.12 -0.55 8.47 8.03 1j2cA1 GLN 112 HA -0.13 0.02 0.34 -0.75 4.36 3.85 1j2cA1 GLN 112 HB2 -0.21 0.07 0.10 -0.04 2.15 2.07 1j2cA1 GLN 112 HB3 -0.23 -0.03 0.02 -0.04 2.02 1.73 1j2cA1 GLN 112 HG2 -2.21 -0.04 -0.05 -0.04 2.40 0.06 1j2cA1 GLN 112 HG3 -0.77 0.46 -0.07 -0.04 2.39 1.96 1j2cA1 GLN 112 HE21 -0.19 -0.07 -0.02 -0.04 6.97 6.64 1j2cA1 GLN 112 HE22 -0.44 0.52 -0.05 -0.04 7.69 7.68 1j2cA1 HIS 113 H 0.04 0.61 -0.20 -0.55 8.41 8.31 1j2cA1 HIS 113 HA -0.03 0.02 0.38 -0.75 4.63 4.25 1j2cA1 HIS 113 HB2 -0.05 0.05 0.10 -0.04 3.26 3.33 1j2cA1 HIS 113 HB3 -0.03 0.11 0.15 -0.04 3.20 3.38 1j2cA1 HIS 113 HD2 -0.02 -0.02 0.05 -0.04 6.97 6.94 1j2cA1 HIS 113 HE1 -0.04 -0.00 -0.04 -0.04 7.75 7.63 1j2cA1 TYR 114 H 0.12 0.53 -0.15 -0.55 8.29 8.24 1j2cA1 TYR 114 HA -0.20 -0.02 0.39 -0.75 4.56 3.98 1j2cA1 TYR 114 HB2 -0.11 0.14 0.17 -0.04 3.06 3.22 1j2cA1 TYR 114 HB3 -0.10 0.09 0.14 -0.04 2.98 3.07 1j2cA1 TYR 114 HD2 -0.17 -0.02 -0.06 -0.04 7.15 6.86 1j2cA1 TYR 114 HE2 -0.10 -0.02 -0.07 -0.04 6.85 6.61 1j2cA1 VAL 115 H 0.05 0.70 -0.10 -0.55 8.24 8.35 1j2cA1 VAL 115 HA -0.16 -0.03 0.37 -0.75 4.13 3.56 1j2cA1 VAL 115 HB 0.12 0.10 0.12 -0.04 2.12 2.43 1j2cA1 VAL 115 HG13 0.07 -0.02 -0.11 -0.04 0.97 0.86 1j2cA1 VAL 115 HG23 0.01 0.03 -0.09 -0.04 0.95 0.86 1j2cA1 LYS 116 H 0.04 0.55 -0.34 -0.55 8.42 8.12 1j2cA1 LYS 116 HA 0.11 0.01 0.46 -0.75 4.32 4.14 1j2cA1 ARG 117 H -0.07 0.55 -0.03 -0.55 8.46 8.35 1j2cA1 ARG 117 HA -0.02 0.01 0.46 -0.75 4.34 4.03 1j2cA1 ARG 117 HB2 -0.16 0.02 0.11 -0.04 1.90 1.83 1j2cA1 ARG 117 HB3 -0.11 0.13 0.13 -0.04 1.80 1.90 1j2cA1 ARG 117 HG2 -0.02 0.00 -0.04 -0.04 1.67 1.57 1j2cA1 ARG 117 HG3 -0.03 -0.03 -0.18 -0.04 1.67 1.39 1j2cA1 ARG 117 HD2 0.01 -0.07 0.12 -0.04 3.22 3.25 1j2cA1 ARG 117 HD3 -0.02 0.03 0.02 -0.04 3.22 3.20 1j2cA1 LEU 118 H -0.14 0.51 -0.25 -0.55 8.37 7.94 1j2cA1 LEU 118 HA -0.40 -0.03 0.36 -0.75 4.35 3.53 1j2cA1 LEU 118 HB2 -0.28 0.17 0.15 -0.04 1.64 1.64 1j2cA1 LEU 118 HB3 -0.43 0.01 -0.15 -0.04 1.64 1.03 1j2cA1 LEU 118 HG -0.32 -0.07 -0.08 -0.04 1.64 1.13 1j2cA1 LEU 118 HD13 -0.48 -0.01 -0.02 -0.04 0.93 0.37 1j2cA1 LEU 118 HD23 -0.33 0.03 -0.07 -0.04 0.89 0.48 1j2cA1 HIS 119 H -0.16 0.47 -0.20 -0.55 8.41 7.98 1j2cA1 HIS 119 HA -0.05 0.04 0.47 -0.75 4.63 4.33 1j2cA1 HIS 119 HB2 -0.02 0.12 0.15 -0.04 3.26 3.47 1j2cA1 HIS 119 HB3 -0.02 -0.03 0.00 -0.04 3.20 3.10 1j2cA1 HIS 119 HD2 -0.01 0.00 -0.05 -0.04 6.97 6.87 1j2cA1 HIS 119 HE1 -0.04 0.00 0.01 -0.04 7.75 7.67 1j2cA1 GLU 120 H 0.04 0.49 -0.16 -0.55 8.60 8.43 1j2cA1 GLU 120 HA 0.04 0.03 0.36 -0.75 4.29 3.96 1j2cA1 GLU 120 HB2 0.06 0.12 0.19 -0.04 2.09 2.42 1j2cA1 GLU 120 HB3 0.14 -0.06 -0.02 -0.04 1.99 2.01 1j2cA1 GLU 120 HG2 0.06 -0.04 0.02 -0.04 2.34 2.34 1j2cA1 GLU 120 HG3 0.06 0.14 0.07 -0.04 2.34 2.57 1j2cA1 VAL 121 H 0.02 0.64 -0.16 -0.55 8.24 8.19 1j2cA1 VAL 121 HA 0.19 -0.07 0.38 -0.75 4.13 3.88 1j2cA1 VAL 121 HB -0.07 0.13 0.10 -0.04 2.12 2.25 1j2cA1 VAL 121 HG13 0.09 0.04 -0.33 -0.04 0.97 0.73 1j2cA1 VAL 121 HG23 0.12 0.01 -0.02 -0.04 0.95 1.01 1j2cA1 GLY 122 H -0.03 0.65 -0.07 -0.55 8.43 8.43 1j2cA1 GLY 122 HA2 -0.02 -0.04 0.32 -0.51 4.01 3.76 1j2cA1 GLY 122 HA3 -0.02 0.03 0.32 -0.51 4.01 3.83 1j2cA1 GLY 123 H 0.01 0.61 -0.29 -0.55 8.43 8.22 1j2cA1 GLY 123 HA2 -0.02 0.08 0.63 -0.51 4.01 4.19 1j2cA1 GLY 123 HA3 -0.02 -0.01 0.29 -0.51 4.01 3.77 1j2cA1 THR 124 H -0.09 0.62 0.06 -0.55 8.28 8.32 1j2cA1 THR 124 HA -0.17 0.19 1.09 -0.75 4.39 4.76 1j2cA1 THR 124 HB -0.55 0.08 0.12 -0.04 4.32 3.92 1j2cA1 THR 124 HG23 -0.49 -0.03 -0.04 -0.04 1.22 0.61 1j2cA1 HIS 125 H -0.09 0.30 0.24 -0.55 8.41 8.32 1j2cA1 HIS 125 HA 0.02 0.17 0.93 -0.75 4.63 5.00 1j2cA1 HIS 125 HB2 0.03 -0.06 0.21 -0.04 3.26 3.40 1j2cA1 HIS 125 HB3 0.03 -0.07 0.15 -0.04 3.20 3.27 1j2cA1 HIS 125 HD2 0.02 -0.02 -0.24 -0.04 6.97 6.68 1j2cA1 HIS 125 HE1 0.02 0.00 -0.06 -0.04 7.75 7.66 1j2cA1 PRO 126 HA 0.04 0.02 0.30 -0.51 4.44 4.29 1j2cA1 PRO 126 HB2 0.04 -0.06 -0.01 -0.04 2.28 2.21 1j2cA1 PRO 126 HB3 0.01 0.25 0.09 -0.04 2.02 2.33 1j2cA1 PRO 126 HG2 0.03 -0.09 -0.03 -0.04 2.03 1.90 1j2cA1 PRO 126 HG3 0.01 0.10 -0.04 -0.04 2.03 2.06 1j2cA1 PRO 126 HD2 -0.00 0.25 -0.33 -0.04 3.68 3.55 1j2cA1 PRO 126 HD3 -0.02 0.22 -0.47 -0.04 3.65 3.34 1j2cA1 GLU 127 H 0.08 0.14 -0.46 -0.55 8.60 7.83 1j2cA1 GLU 127 HA 0.09 0.13 0.46 -0.75 4.29 4.22 1j2cA1 GLU 127 HB2 0.07 0.01 0.14 -0.04 2.09 2.27 1j2cA1 GLU 127 HB3 0.06 0.00 0.08 -0.04 1.99 2.09 1j2cA1 GLU 127 HG2 0.08 0.05 -0.27 -0.04 2.34 2.16 1j2cA1 GLU 127 HG3 0.06 -0.05 -0.03 -0.04 2.34 2.28 1j2cA1 LEU 128 H 0.11 0.67 -0.29 -0.55 8.37 8.32 1j2cA1 LEU 128 HA 0.09 0.13 0.75 -0.75 4.35 4.56 1j2cA1 LEU 128 HB2 0.13 0.18 0.07 -0.04 1.64 1.98 1j2cA1 LEU 128 HB3 0.10 -0.08 0.08 -0.04 1.64 1.70 1j2cA1 LEU 128 HG 0.09 -0.02 -0.03 -0.04 1.64 1.64 1j2cA1 LEU 128 HD13 -0.03 -0.00 -0.00 -0.04 0.93 0.85 1j2cA1 LEU 128 HD23 0.04 0.02 -0.21 -0.04 0.89 0.69 1j2cA1 LEU 129 H 0.11 0.43 -0.27 -0.55 8.37 8.09 1j2cA1 LEU 129 HA 0.13 -0.01 0.26 -0.75 4.35 3.98 1j2cA1 LEU 129 HB2 -0.00 0.05 0.05 -0.04 1.64 1.70 1j2cA1 LEU 129 HB3 0.02 0.12 0.01 -0.04 1.64 1.75 1j2cA1 LEU 129 HG -0.21 -0.08 -0.14 -0.04 1.64 1.17 1j2cA1 LEU 129 HD13 -0.06 -0.02 -0.00 -0.04 0.93 0.80 1j2cA1 LEU 129 HD23 -0.37 0.02 -0.18 -0.04 0.89 0.31 1j2cA1 VAL 130 H 0.23 0.28 -0.42 -0.55 8.24 7.77 1j2cA1 VAL 130 HA 0.46 0.03 0.37 -0.75 4.13 4.23 1j2cA1 VAL 130 HB 0.25 0.16 0.11 -0.04 2.12 2.60 1j2cA1 VAL 130 HG13 0.11 0.03 -0.04 -0.04 0.97 1.03 1j2cA1 VAL 130 HG23 0.16 -0.01 -0.05 -0.04 0.95 1.02 1j2cA1 ALA 131 H 0.15 0.48 -0.28 -0.55 8.40 8.20 1j2cA1 ALA 131 HA 0.13 0.02 0.38 -0.75 4.34 4.11 1j2cA1 ALA 131 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1j2cA1 HIS 132 H 0.22 0.34 -0.25 -0.55 8.41 8.17 1j2cA1 HIS 132 HA 0.03 0.07 0.58 -0.75 4.63 4.56 1j2cA1 HIS 132 HB2 0.02 0.13 0.11 -0.04 3.26 3.47 1j2cA1 HIS 132 HB3 -0.04 -0.04 -0.05 -0.04 3.20 3.03 1j2cA1 HIS 132 HD2 0.02 0.05 -0.11 -0.04 6.97 6.89 1j2cA1 HIS 132 HE1 -0.11 -0.00 -0.09 -0.04 7.75 7.50 1j2cA1 ALA 133 H 0.28 0.46 -0.05 -0.55 8.40 8.54 1j2cA1 ALA 133 HA -0.05 -0.00 0.47 -0.75 4.34 4.01 1j2cA1 ALA 133 HB3 0.64 0.03 0.05 -0.04 1.41 2.09 1j2cA1 TYR 134 H 0.40 0.60 -0.14 -0.55 8.29 8.61 1j2cA1 TYR 134 HA 0.17 -0.02 0.31 -0.75 4.56 4.26 1j2cA1 TYR 134 HB2 0.26 0.01 0.07 -0.04 3.06 3.35 1j2cA1 TYR 134 HB3 0.14 0.13 0.15 -0.04 2.98 3.37 1j2cA1 TYR 134 HD2 0.16 0.04 -0.03 -0.04 7.15 7.27 1j2cA1 TYR 134 HE2 0.18 0.00 -0.09 -0.04 6.85 6.89 1j2cA1 THR 135 H 0.13 0.44 -0.24 -0.55 8.28 8.05 1j2cA1 THR 135 HA -0.40 0.01 0.31 -0.75 4.39 3.56 1j2cA1 THR 135 HB -0.14 0.06 0.17 -0.04 4.32 4.36 1j2cA1 THR 135 HG23 -0.57 -0.03 -0.24 -0.04 1.22 0.34 1j2cA1 ARG 136 H -0.17 0.42 -0.17 -0.55 8.46 7.99 1j2cA1 ARG 136 HA -0.09 0.08 0.55 -0.75 4.34 4.12 1j2cA1 ARG 136 HB2 -0.46 0.06 0.17 -0.04 1.90 1.63 1j2cA1 ARG 136 HB3 -0.16 -0.03 -0.03 -0.04 1.80 1.54 1j2cA1 ARG 136 HG2 -0.19 0.06 0.02 -0.04 1.67 1.52 1j2cA1 ARG 136 HG3 -0.64 -0.05 -0.03 -0.04 1.67 0.91 1j2cA1 ARG 136 HD2 -0.09 0.01 -0.12 -0.04 3.22 2.98 1j2cA1 ARG 136 HD3 -0.14 -0.02 -0.05 -0.04 3.22 2.97 1j2cA1 TYR 137 H -0.26 0.49 0.08 -0.55 8.29 8.04 1j2cA1 TYR 137 HA 0.08 0.03 0.37 -0.75 4.56 4.29 1j2cA1 TYR 137 HB2 -0.11 0.15 0.08 -0.04 3.06 3.14 1j2cA1 TYR 137 HB3 -0.11 -0.03 -0.05 -0.04 2.98 2.76 1j2cA1 TYR 137 HD2 0.21 0.03 -0.03 -0.04 7.15 7.32 1j2cA1 TYR 137 HE2 0.28 -0.02 -0.08 -0.04 6.85 6.99 1j2cA1 LEU 138 H -0.10 0.51 -0.07 -0.55 8.37 8.16 1j2cA1 LEU 138 HA -0.11 0.01 0.39 -0.75 4.35 3.88 1j2cA1 LEU 138 HB2 -0.32 0.25 0.08 -0.04 1.64 1.60 1j2cA1 LEU 138 HB3 -0.11 -0.05 -0.02 -0.04 1.64 1.42 1j2cA1 LEU 138 HG -0.05 0.04 0.05 -0.04 1.64 1.63 1j2cA1 LEU 138 HD13 0.15 -0.01 -0.03 -0.04 0.93 0.99 1j2cA1 LEU 138 HD23 -0.32 -0.03 -0.07 -0.04 0.89 0.42 1j2cA1 GLY 139 H -0.08 0.36 -0.39 -0.55 8.43 7.77 1j2cA1 GLY 139 HA2 0.04 -0.02 0.44 -0.51 4.01 3.97 1j2cA1 GLY 139 HA3 0.02 0.14 0.32 -0.51 4.01 3.98 1j2cA1 ASP 140 H 0.07 0.61 -0.12 -0.55 8.40 8.41 1j2cA1 ASP 140 HA 0.13 -0.02 0.38 -0.75 4.63 4.36 1j2cA1 ASP 140 HB2 0.17 0.14 0.14 -0.04 2.71 3.13 1j2cA1 ASP 140 HB3 0.14 0.01 0.01 -0.04 2.70 2.83 1j2cA1 LEU 141 H -0.09 0.54 -0.17 -0.55 8.37 8.10 1j2cA1 LEU 141 HA -0.31 0.05 0.44 -0.75 4.35 3.77 1j2cA1 LEU 141 HB2 -0.16 0.08 0.10 -0.04 1.64 1.62 1j2cA1 LEU 141 HB3 -0.22 -0.09 0.09 -0.04 1.64 1.38 1j2cA1 LEU 141 HG -0.44 0.17 0.02 -0.04 1.64 1.35 1j2cA1 LEU 141 HD13 -0.22 -0.03 -0.07 -0.04 0.93 0.57 1j2cA1 LEU 141 HD23 -1.27 -0.01 -0.02 -0.04 0.89 -0.46 1j2cA1 SER 142 H -0.01 0.31 -0.57 -0.55 8.46 7.65 1j2cA1 SER 142 HA -0.01 0.12 0.87 -0.75 4.49 4.72 1j2cA1 SER 142 HB2 0.05 0.02 0.20 -0.04 3.95 4.17 1j2cA1 SER 142 HB3 0.03 -0.07 0.02 -0.04 3.93 3.88 1j2cA1 GLY 143 H 0.07 0.70 0.22 -0.55 8.43 8.87 1j2cA1 GLY 143 HA2 0.05 0.14 0.80 -0.51 4.01 4.49 1j2cA1 GLY 143 HA3 0.07 0.03 0.37 -0.51 4.01 3.97 1j2cA1 GLY 144 H 0.08 0.29 -0.30 -0.55 8.43 7.96 1j2cA1 GLY 144 HA2 0.35 -0.04 0.43 -0.51 4.01 4.24 1j2cA1 GLY 144 HA3 0.20 0.34 0.42 -0.51 4.01 4.46 1j2cA1 GLN 145 H 0.08 0.20 -0.09 -0.55 8.47 8.11 1j2cA1 GLN 145 HA 0.08 0.12 0.45 -0.75 4.36 4.26 1j2cA1 GLN 145 HB2 0.03 0.02 0.04 -0.04 2.15 2.20 1j2cA1 GLN 145 HB3 0.03 -0.01 0.07 -0.04 2.02 2.07 1j2cA1 GLN 145 HG2 0.05 0.02 0.07 -0.04 2.40 2.50 1j2cA1 GLN 145 HG3 0.03 -0.01 0.06 -0.04 2.39 2.43 1j2cA1 GLN 145 HE21 0.05 0.02 0.01 -0.04 6.97 7.02 1j2cA1 GLN 145 HE22 0.03 -0.03 0.04 -0.04 7.69 7.69 1j2cA1 VAL 146 H 0.04 0.13 -0.59 -0.55 8.24 7.27 1j2cA1 VAL 146 HA 0.01 0.08 0.51 -0.75 4.13 3.97 1j2cA1 VAL 146 HB 0.01 0.09 0.17 -0.04 2.12 2.36 1j2cA1 VAL 146 HG13 0.00 0.00 -0.09 -0.04 0.97 0.84 1j2cA1 VAL 146 HG23 0.02 -0.00 0.02 -0.04 0.95 0.95 1j2cA1 LEU 147 H -0.01 0.65 0.11 -0.55 8.37 8.57 1j2cA1 LEU 147 HA -0.13 0.05 0.38 -0.75 4.35 3.90 1j2cA1 LEU 147 HB2 -0.07 0.10 0.11 -0.04 1.64 1.74 1j2cA1 LEU 147 HB3 -0.55 -0.06 0.02 -0.04 1.64 1.01 1j2cA1 LEU 147 HG -0.05 0.15 0.11 -0.04 1.64 1.80 1j2cA1 LEU 147 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1j2cA1 LEU 147 HD23 -0.53 -0.01 -0.03 -0.04 0.89 0.27 1j2cA1 LYS 148 H -0.12 0.47 -0.32 -0.55 8.42 7.90 1j2cA1 LYS 148 HA -0.41 -0.01 0.37 -0.75 4.32 3.52 1j2cA1 LYS 148 HB2 -0.02 0.09 0.10 -0.04 1.87 1.99 1j2cA1 LYS 148 HB3 -0.01 0.06 0.11 -0.04 1.79 1.91 1j2cA1 LYS 148 HG2 -0.02 -0.02 -0.26 -0.04 1.46 1.11 1j2cA1 LYS 148 HG3 -0.01 -0.06 -0.04 -0.04 1.46 1.32 1j2cA1 LYS 148 HD2 0.14 0.09 -0.16 -0.04 1.69 1.71 1j2cA1 LYS 148 HD3 0.05 -0.02 -0.06 -0.04 1.68 1.62 1j2cA1 LYS 148 HE2 0.02 -0.01 -0.10 -0.04 2.99 2.85 1j2cA1 LYS 148 HE3 0.05 -0.02 -0.13 -0.04 2.99 2.86 1j2cA1 LYS 149 H -0.03 0.50 -0.13 -0.55 8.42 8.20 1j2cA1 LYS 149 HA -0.03 0.01 0.42 -0.75 4.32 3.97 1j2cA1 ILE 150 H 0.00 0.43 -0.30 -0.55 8.25 7.83 1j2cA1 ILE 150 HA -0.00 0.02 0.49 -0.75 4.18 3.94 1j2cA1 ILE 150 HB 0.22 0.07 0.16 -0.04 1.89 2.30 1j2cA1 ILE 150 HG12 0.03 -0.04 0.05 -0.04 1.49 1.48 1j2cA1 ILE 150 HG13 0.03 0.15 0.08 -0.04 1.21 1.43 1j2cA1 ILE 150 HG23 0.07 0.06 -0.05 -0.04 0.93 0.97 1j2cA1 ILE 150 HD13 0.06 0.00 0.00 -0.04 0.88 0.91 1j2cA1 ALA 151 H 0.02 0.71 0.02 -0.55 8.40 8.60 1j2cA1 ALA 151 HA -0.29 -0.00 0.38 -0.75 4.34 3.67 1j2cA1 ALA 151 HB3 -0.26 0.01 0.07 -0.04 1.41 1.19 1j2cA1 GLN 152 H -0.08 0.52 -0.30 -0.55 8.47 8.06 1j2cA1 GLN 152 HA -0.05 -0.12 0.44 -0.75 4.36 3.87 1j2cA1 GLN 152 HB2 -0.04 0.09 0.14 -0.04 2.15 2.30 1j2cA1 GLN 152 HB3 -0.03 0.01 -0.03 -0.04 2.02 1.92 1j2cA1 GLN 152 HG2 -0.03 0.03 -0.12 -0.04 2.40 2.24 1j2cA1 GLN 152 HG3 -0.05 0.09 -0.02 -0.04 2.39 2.36 1j2cA1 GLN 152 HE21 -0.01 -0.05 -0.07 -0.04 6.97 6.80 1j2cA1 GLN 152 HE22 -0.02 -0.01 -0.14 -0.04 7.69 7.48 1j2cA1 LYS 153 H -0.05 0.51 -0.06 -0.55 8.42 8.28 1j2cA1 LYS 153 HA -0.03 -0.02 0.44 -0.75 4.32 3.96 1j2cA1 LYS 153 HB2 -0.03 -0.01 0.17 -0.04 1.87 1.97 1j2cA1 LYS 153 HB3 -0.04 0.09 0.23 -0.04 1.79 2.04 1j2cA1 LYS 153 HG2 -0.03 0.03 -0.15 -0.04 1.46 1.27 1j2cA1 LYS 153 HG3 -0.02 -0.07 0.06 -0.04 1.46 1.39 1j2cA1 LYS 153 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.62 1j2cA1 LYS 153 HD3 -0.03 0.04 0.01 -0.04 1.68 1.67 1j2cA1 LYS 153 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1j2cA1 LYS 153 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.93 1j2cA1 ALA 154 H -0.09 0.67 -0.07 -0.55 8.40 8.36 1j2cA1 ALA 154 HA -0.07 0.02 0.49 -0.75 4.34 4.02 1j2cA1 ALA 154 HB3 -0.17 -0.01 0.17 -0.04 1.41 1.36 1j2cA1 MET 155 H -0.11 0.58 0.01 -0.55 8.47 8.41 1j2cA1 MET 155 HA -0.03 0.14 0.84 -0.75 4.52 4.72 1j2cA1 MET 155 HB2 -0.02 0.08 0.03 -0.04 2.15 2.20 1j2cA1 MET 155 HB3 0.09 -0.08 0.13 -0.04 2.03 2.13 1j2cA1 MET 155 HG2 -0.10 -0.06 -0.06 -0.04 2.63 2.37 1j2cA1 MET 155 HG3 -0.22 0.05 -0.04 -0.04 2.56 2.31 1j2cA1 MET 155 HE3 -0.98 0.03 -0.03 -0.04 2.10 1.09 1j2cA1 ALA 156 H -0.03 0.36 -0.35 -0.55 8.40 7.83 1j2cA1 ALA 156 HA -0.01 0.10 0.32 -0.75 4.34 3.99 1j2cA1 ALA 156 HB3 0.01 0.03 0.04 -0.04 1.41 1.44 1j2cA1 LEU 157 H -0.01 0.21 0.07 -0.55 8.37 8.10 1j2cA1 LEU 157 HA 0.01 0.16 0.71 -0.75 4.35 4.48 1j2cA1 LEU 157 HB2 -0.02 -0.09 -0.01 -0.04 1.64 1.48 1j2cA1 LEU 157 HB3 -0.04 0.06 -0.12 -0.04 1.64 1.50 1j2cA1 LEU 157 HG 0.12 -0.04 -0.17 -0.04 1.64 1.51 1j2cA1 LEU 157 HD13 0.06 0.04 -0.08 -0.04 0.93 0.91 1j2cA1 LEU 157 HD23 0.10 -0.01 -0.27 -0.04 0.89 0.66 1j2cA1 PRO 158 HA -0.02 0.08 0.43 -0.51 4.44 4.43 1j2cA1 PRO 158 HB2 -0.04 -0.12 0.06 -0.04 2.28 2.13 1j2cA1 PRO 158 HB3 -0.02 0.00 0.12 -0.04 2.02 2.08 1j2cA1 PRO 158 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 1j2cA1 PRO 158 HG3 -0.01 0.11 0.05 -0.04 2.03 2.14 1j2cA1 PRO 158 HD2 -0.06 0.06 0.19 -0.04 3.68 3.84 1j2cA1 PRO 158 HD3 0.00 0.39 0.31 -0.04 3.65 4.31 1j2cA1 SER 159 H -0.02 0.16 0.16 -0.55 8.46 8.21 1j2cA1 SER 159 HA -0.02 0.16 0.38 -0.75 4.49 4.25 1j2cA1 SER 159 HB2 -0.02 -0.03 0.04 -0.04 3.95 3.90 1j2cA1 SER 159 HB3 -0.01 0.03 0.08 -0.04 3.93 3.99 1j2cA1 SER 160 H -0.03 0.00 -0.43 -0.55 8.46 7.45 1j2cA1 SER 160 HA -0.03 0.09 0.33 -0.75 4.49 4.13 1j2cA1 SER 160 HB2 -0.04 0.02 0.04 -0.04 3.95 3.93 1j2cA1 SER 160 HB3 -0.03 0.00 0.05 -0.04 3.93 3.91 1j2cA1 GLY 161 H -0.06 0.45 -0.61 -0.55 8.43 7.67 1j2cA1 GLY 161 HA2 -0.05 0.08 0.10 -0.51 4.01 3.63 1j2cA1 GLY 161 HA3 -0.05 0.14 0.39 -0.51 4.01 3.98 1j2cA1 GLU 162 H -0.17 0.06 -0.27 -0.55 8.60 7.68 1j2cA1 GLU 162 HA -0.31 -0.01 0.39 -0.75 4.29 3.61 1j2cA1 GLU 162 HB2 -0.34 0.02 0.06 -0.04 2.09 1.79 1j2cA1 GLU 162 HB3 -0.68 0.04 -0.02 -0.04 1.99 1.29 1j2cA1 GLU 162 HG2 -0.06 0.03 -0.01 -0.04 2.34 2.26 1j2cA1 GLU 162 HG3 -0.13 0.01 -0.02 -0.04 2.34 2.15 1j2cA1 GLY 163 H -0.51 0.07 0.16 -0.55 8.43 7.61 1j2cA1 GLY 163 HA2 -0.46 -0.00 0.37 -0.51 4.01 3.41 1j2cA1 GLY 163 HA3 -0.98 0.22 0.54 -0.51 4.01 3.28 1j2cA1 LEU 164 H -0.06 0.55 -0.31 -0.55 8.37 8.01 1j2cA1 LEU 164 HA 0.52 0.13 0.75 -0.75 4.35 4.99 1j2cA1 LEU 164 HB2 0.09 0.10 -0.12 -0.04 1.64 1.66 1j2cA1 LEU 164 HB3 0.27 -0.07 0.08 -0.04 1.64 1.89 1j2cA1 LEU 164 HG 0.14 0.04 -0.52 -0.04 1.64 1.25 1j2cA1 LEU 164 HD13 -0.02 0.00 -0.14 -0.04 0.93 0.73 1j2cA1 LEU 164 HD23 0.30 0.03 -0.04 -0.04 0.89 1.14 1j2cA1 ALA 165 H 0.05 0.04 0.01 -0.55 8.40 7.96 1j2cA1 ALA 165 HA -0.03 0.14 0.39 -0.75 4.34 4.09 1j2cA1 ALA 165 HB3 -0.05 0.03 0.12 -0.04 1.41 1.47 1j2cA1 PHE 166 H 0.16 0.04 -0.34 -0.55 8.34 7.64 1j2cA1 PHE 166 HA -0.31 0.03 0.27 -0.75 4.62 3.86 1j2cA1 PHE 166 HB2 -0.22 -0.04 -0.03 -0.04 3.15 2.81 1j2cA1 PHE 166 HB3 -0.29 -0.00 -0.05 -0.04 3.06 2.67 1j2cA1 PHE 166 HD2 -1.35 -0.01 -0.13 -0.04 7.28 5.75 1j2cA1 PHE 166 HE2 -0.98 -0.03 -0.08 -0.04 7.38 6.25 1j2cA1 PHE 166 HZ -0.15 -0.02 -0.07 -0.04 7.32 7.05 1j2cA1 PHE 167 H 0.25 0.20 -0.41 -0.55 8.34 7.84 1j2cA1 PHE 167 HA -0.23 0.06 0.47 -0.75 4.62 4.17 1j2cA1 PHE 167 HB2 0.09 0.13 0.02 -0.04 3.15 3.35 1j2cA1 PHE 167 HB3 0.07 0.01 0.08 -0.04 3.06 3.18 1j2cA1 PHE 167 HD2 0.24 0.03 0.04 -0.04 7.28 7.55 1j2cA1 PHE 167 HE2 0.35 -0.00 -0.05 -0.04 7.38 7.64 1j2cA1 PHE 167 HZ 0.30 -0.02 -0.08 -0.04 7.32 7.48 1j2cA1 THR 168 H -0.20 0.58 -0.45 -0.55 8.28 7.66 1j2cA1 THR 168 HA 0.02 0.10 0.95 -0.75 4.39 4.72 1j2cA1 THR 168 HB -0.09 0.02 0.14 -0.04 4.32 4.35 1j2cA1 THR 168 HG23 -0.02 -0.02 -0.14 -0.04 1.22 1.00 1j2cA1 PHE 169 H 0.16 0.17 0.05 -0.55 8.34 8.17 1j2cA1 PHE 169 HA -0.14 0.28 0.92 -0.75 4.62 4.92 1j2cA1 PHE 169 HB2 -0.14 -0.01 0.21 -0.04 3.15 3.17 1j2cA1 PHE 169 HB3 -0.21 -0.05 0.13 -0.04 3.06 2.89 1j2cA1 PHE 169 HD2 -0.19 0.15 -0.03 -0.04 7.28 7.18 1j2cA1 PHE 169 HE2 -0.20 0.00 -0.08 -0.04 7.38 7.06 1j2cA1 PHE 169 HZ -0.26 -0.10 -0.08 -0.04 7.32 6.84 1j2cA1 PRO 170 HA -0.01 0.11 0.42 -0.51 4.44 4.45 1j2cA1 PRO 170 HB2 -0.03 0.00 0.00 -0.04 2.28 2.21 1j2cA1 PRO 170 HB3 -0.04 0.02 0.05 -0.04 2.02 2.01 1j2cA1 PRO 170 HG2 -0.06 0.04 0.02 -0.04 2.03 1.99 1j2cA1 PRO 170 HG3 -0.07 0.01 0.01 -0.04 2.03 1.95 1j2cA1 PRO 170 HD2 -0.15 0.24 0.20 -0.04 3.68 3.93 1j2cA1 PRO 170 HD3 -0.11 0.15 -0.23 -0.04 3.65 3.41 1j2cA1 SER 171 H -0.03 0.18 -0.31 -0.55 8.46 7.76 1j2cA1 SER 171 HA -0.03 0.18 0.79 -0.75 4.49 4.68 1j2cA1 SER 171 HB2 -0.06 0.07 -0.01 -0.04 3.95 3.91 1j2cA1 SER 171 HB3 -0.03 -0.09 0.03 -0.04 3.93 3.80 1j2cA1 ILE 172 H -0.03 0.47 -0.33 -0.55 8.25 7.81 1j2cA1 ILE 172 HA -0.13 0.08 0.86 -0.75 4.18 4.24 1j2cA1 ILE 172 HB -0.16 0.12 0.10 -0.04 1.89 1.90 1j2cA1 ILE 172 HG12 -0.80 -0.02 -0.11 -0.04 1.49 0.51 1j2cA1 ILE 172 HG13 -0.32 0.01 -0.27 -0.04 1.21 0.60 1j2cA1 ILE 172 HG23 -0.23 -0.03 -0.33 -0.04 0.93 0.30 1j2cA1 ILE 172 HD13 -0.87 -0.01 -0.12 -0.04 0.88 -0.17 1j2cA1 ASP 173 H -0.02 0.11 0.03 -0.55 8.40 7.98 1j2cA1 ASP 173 HA -0.01 0.17 0.48 -0.75 4.63 4.52 1j2cA1 ASP 173 HB2 0.01 -0.10 0.12 -0.04 2.71 2.71 1j2cA1 ASP 173 HB3 0.00 0.02 0.02 -0.04 2.70 2.70 1j2cA1 ASN 174 H 0.01 0.07 -0.03 -0.55 8.53 8.04 1j2cA1 ASN 174 HA -0.01 0.37 1.00 -0.75 4.76 5.36 1j2cA1 ASN 174 HB2 0.00 0.13 -0.02 -0.04 2.88 2.96 1j2cA1 ASN 174 HB3 0.02 -0.04 0.19 -0.04 2.79 2.91 1j2cA1 ASN 174 HD21 -0.00 0.04 0.04 -0.04 7.03 7.07 1j2cA1 ASN 174 HD22 -0.01 0.23 0.13 -0.04 7.74 8.05 1j2cA1 PRO 175 HA -0.09 0.03 0.40 -0.51 4.44 4.27 1j2cA1 PRO 175 HB2 -0.13 0.21 0.09 -0.04 2.28 2.40 1j2cA1 PRO 175 HB3 -0.24 0.08 0.13 -0.04 2.02 1.95 1j2cA1 PRO 175 HG2 -0.04 -0.05 0.13 -0.04 2.03 2.03 1j2cA1 PRO 175 HG3 -0.06 0.12 0.11 -0.04 2.03 2.17 1j2cA1 PRO 175 HD2 -0.03 0.15 0.25 -0.04 3.68 4.01 1j2cA1 PRO 175 HD3 -0.06 0.32 -0.04 -0.04 3.65 3.82 1j2cA1 THR 176 H -0.01 0.14 -0.25 -0.55 8.28 7.60 1j2cA1 THR 176 HA -0.01 0.14 0.43 -0.75 4.39 4.21 1j2cA1 THR 176 HB 0.00 -0.05 0.05 -0.04 4.32 4.28 1j2cA1 THR 176 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 1j2cA1 LYS 177 H 0.02 0.15 -0.15 -0.55 8.42 7.89 1j2cA1 LYS 177 HA 0.00 0.08 0.49 -0.75 4.32 4.14 1j2cA1 PHE 178 H 0.12 0.54 -0.06 -0.55 8.34 8.39 1j2cA1 PHE 178 HA -0.08 0.04 0.41 -0.75 4.62 4.24 1j2cA1 PHE 178 HB2 -0.12 -0.01 0.03 -0.04 3.15 3.01 1j2cA1 PHE 178 HB3 -0.16 0.11 0.05 -0.04 3.06 3.02 1j2cA1 PHE 178 HD2 -0.19 0.01 -0.14 -0.04 7.28 6.92 1j2cA1 PHE 178 HE2 -0.32 0.02 -0.07 -0.04 7.38 6.97 1j2cA1 PHE 178 HZ -1.37 -0.00 -0.06 -0.04 7.32 5.84 1j2cA1 LYS 179 H 0.07 0.60 -0.23 -0.55 8.42 8.30 1j2cA1 LYS 179 HA 0.04 -0.00 0.39 -0.75 4.32 3.99 1j2cA1 LYS 179 HB2 0.01 0.29 0.25 -0.04 1.87 2.37 1j2cA1 LYS 179 HB3 0.02 -0.00 -0.00 -0.04 1.79 1.76 1j2cA1 LYS 179 HG2 0.01 -0.05 -0.00 -0.04 1.46 1.38 1j2cA1 LYS 179 HG3 -0.02 -0.06 0.05 -0.04 1.46 1.38 1j2cA1 LYS 179 HD2 -0.04 0.06 -0.09 -0.04 1.69 1.58 1j2cA1 LYS 179 HD3 -0.06 0.06 -0.09 -0.04 1.68 1.55 1j2cA1 LYS 179 HE2 -0.02 0.07 -0.13 -0.04 2.99 2.86 1j2cA1 LYS 179 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1j2cA1 GLN 180 H -0.01 0.37 -0.33 -0.55 8.47 7.95 1j2cA1 GLN 180 HA 0.01 -0.01 0.39 -0.75 4.36 3.99 1j2cA1 LEU 181 H -0.13 0.43 -0.19 -0.55 8.37 7.93 1j2cA1 LEU 181 HA -0.09 0.01 0.45 -0.75 4.35 3.96 1j2cA1 LEU 181 HB2 -0.17 -0.02 0.10 -0.04 1.64 1.52 1j2cA1 LEU 181 HB3 -0.49 0.13 0.22 -0.04 1.64 1.45 1j2cA1 LEU 181 HG -0.29 0.03 -0.26 -0.04 1.64 1.07 1j2cA1 LEU 181 HD13 -0.05 -0.02 0.03 -0.04 0.93 0.85 1j2cA1 LEU 181 HD23 -0.24 -0.01 -0.02 -0.04 0.89 0.58 1j2cA1 TYR 182 H -0.20 0.75 -0.05 -0.55 8.29 8.23 1j2cA1 TYR 182 HA -0.17 0.05 0.39 -0.75 4.56 4.08 1j2cA1 TYR 182 HB2 -0.40 0.06 0.07 -0.04 3.06 2.75 1j2cA1 TYR 182 HB3 -0.06 0.07 0.12 -0.04 2.98 3.06 1j2cA1 TYR 182 HD2 -0.06 0.01 -0.15 -0.04 7.15 6.90 1j2cA1 TYR 182 HE2 0.29 0.02 -0.04 -0.04 6.85 7.08 1j2cA1 ARG 183 H 0.09 0.66 -0.15 -0.55 8.46 8.51 1j2cA1 ARG 183 HA 0.14 -0.01 0.37 -0.75 4.34 4.08 1j2cA1 ARG 183 HB2 0.04 0.13 0.13 -0.04 1.90 2.16 1j2cA1 ARG 183 HB3 0.06 -0.13 -0.01 -0.04 1.80 1.67 1j2cA1 ARG 183 HG2 0.19 -0.07 0.01 -0.04 1.67 1.77 1j2cA1 ARG 183 HG3 0.12 0.31 0.04 -0.04 1.67 2.09 1j2cA1 ARG 183 HD2 0.05 0.00 -0.05 -0.04 3.22 3.19 1j2cA1 ARG 183 HD3 0.08 -0.07 -0.05 -0.04 3.22 3.14 1j2cA1 ALA 184 H -0.02 0.56 -0.16 -0.55 8.40 8.23 1j2cA1 ALA 184 HA -0.02 -0.04 0.44 -0.75 4.34 3.97 1j2cA1 ALA 184 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 1j2cA1 ARG 185 H -0.08 0.64 -0.17 -0.55 8.46 8.30 1j2cA1 ARG 185 HA -0.06 0.02 0.40 -0.75 4.34 3.95 1j2cA1 ARG 185 HB2 -0.06 0.08 0.11 -0.04 1.90 2.00 1j2cA1 ARG 185 HB3 -0.18 0.05 0.04 -0.04 1.80 1.67 1j2cA1 ARG 185 HG2 -0.01 0.21 0.06 -0.04 1.67 1.89 1j2cA1 ARG 185 HG3 -0.10 -0.11 -0.09 -0.04 1.67 1.32 1j2cA1 ARG 185 HD2 -0.06 -0.03 0.05 -0.04 3.22 3.15 1j2cA1 ARG 185 HD3 -0.05 -0.05 0.06 -0.04 3.22 3.14 1j2cA1 MET 186 H -0.11 0.46 -0.33 -0.55 8.47 7.95 1j2cA1 MET 186 HA -0.11 0.04 0.38 -0.75 4.52 4.08 1j2cA1 MET 186 HB2 -0.01 0.22 0.16 -0.04 2.15 2.47 1j2cA1 MET 186 HB3 -0.02 -0.15 -0.03 -0.04 2.03 1.79 1j2cA1 MET 186 HG2 -0.04 -0.04 0.01 -0.04 2.63 2.51 1j2cA1 MET 186 HG3 -0.14 0.30 0.01 -0.04 2.56 2.69 1j2cA1 MET 186 HE3 0.00 -0.01 -0.08 -0.04 2.10 1.97 1j2cA1 ASN 187 H -0.04 0.40 -0.41 -0.55 8.53 7.94 1j2cA1 ASN 187 HA -0.02 -0.03 0.63 -0.75 4.76 4.59 1j2cA1 ASN 187 HB2 -0.02 0.24 0.16 -0.04 2.88 3.22 1j2cA1 ASN 187 HB3 -0.01 -0.04 0.22 -0.04 2.79 2.92 1j2cA1 ASN 187 HD21 -0.00 -0.14 -0.03 -0.04 7.03 6.81 1j2cA1 ASN 187 HD22 -0.01 0.09 0.03 -0.04 7.74 7.81 1j2cA1 THR 188 H -0.04 0.42 -0.61 -0.55 8.28 7.51 1j2cA1 THR 188 HA -0.02 0.15 0.89 -0.75 4.39 4.66 1j2cA1 THR 188 HB -0.03 -0.08 0.13 -0.04 4.32 4.30 1j2cA1 THR 188 HG23 -0.03 0.03 -0.05 -0.04 1.22 1.13 1j2cA1 LEU 189 H -0.03 0.21 -0.16 -0.55 8.37 7.83 1j2cA1 LEU 189 HA -0.02 0.09 0.46 -0.75 4.35 4.12 1j2cA1 LEU 189 HB2 -0.01 -0.00 0.02 -0.04 1.64 1.61 1j2cA1 LEU 189 HB3 0.00 0.02 0.06 -0.04 1.64 1.68 1j2cA1 LEU 189 HG -0.06 0.04 0.08 -0.04 1.64 1.66 1j2cA1 LEU 189 HD13 0.00 0.00 0.06 -0.04 0.93 0.95 1j2cA1 LEU 189 HD23 -0.05 0.01 -0.15 -0.04 0.89 0.66 1j2cA1 GLU 190 H 0.00 0.16 0.13 -0.55 8.60 8.34 1j2cA1 GLU 190 HA 0.00 0.07 0.45 -0.75 4.29 4.05 1j2cA1 GLU 190 HB2 0.01 -0.06 0.12 -0.04 2.09 2.12 1j2cA1 GLU 190 HB3 0.01 -0.02 0.04 -0.04 1.99 1.97 1j2cA1 GLU 190 HG2 0.00 0.05 0.05 -0.04 2.34 2.40 1j2cA1 GLU 190 HG3 0.01 0.08 0.07 -0.04 2.34 2.46 1j2cA1 MET 191 H 0.00 0.22 0.13 -0.55 8.47 8.27 1j2cA1 MET 191 HA 0.01 0.09 1.04 -0.75 4.52 4.91 1j2cA1 MET 191 HB2 0.00 0.17 -0.26 -0.04 2.15 2.02 1j2cA1 MET 191 HB3 0.00 0.01 0.13 -0.04 2.03 2.13 1j2cA1 MET 191 HG2 0.00 -0.05 -0.02 -0.04 2.63 2.53 1j2cA1 MET 191 HG3 0.01 -0.02 -0.13 -0.04 2.56 2.38 1j2cA1 MET 191 HE3 0.01 0.04 -0.07 -0.04 2.10 2.04 1j2cA1 THR 192 H 0.02 0.09 0.13 -0.55 8.28 7.97 1j2cA1 THR 192 HA 0.00 0.28 0.74 -0.75 4.39 4.66 1j2cA1 THR 192 HB 0.01 0.05 0.17 -0.04 4.32 4.50 1j2cA1 THR 192 HG23 0.01 0.04 -0.01 -0.04 1.22 1.22 1j2cA1 PRO 193 HA 0.01 0.11 0.41 -0.51 4.44 4.46 1j2cA1 PRO 193 HB2 -0.03 0.01 0.04 -0.04 2.28 2.26 1j2cA1 PRO 193 HB3 -0.03 0.07 0.07 -0.04 2.02 2.09 1j2cA1 PRO 193 HG2 -0.02 0.08 0.10 -0.04 2.03 2.15 1j2cA1 PRO 193 HG3 -0.01 0.12 0.10 -0.04 2.03 2.20 1j2cA1 PRO 193 HD2 -0.01 0.07 0.24 -0.04 3.68 3.94 1j2cA1 PRO 193 HD3 -0.00 0.22 0.27 -0.04 3.65 4.10 1j2cA1 GLU 194 H 0.00 0.11 -0.26 -0.55 8.60 7.90 1j2cA1 GLU 194 HA 0.01 0.12 0.41 -0.75 4.29 4.08 1j2cA1 GLU 194 HB2 0.00 0.06 0.07 -0.04 2.09 2.18 1j2cA1 GLU 194 HB3 0.01 -0.06 0.08 -0.04 1.99 1.98 1j2cA1 GLU 194 HG2 0.03 -0.00 -0.05 -0.04 2.34 2.28 1j2cA1 GLU 194 HG3 0.02 0.04 -0.01 -0.04 2.34 2.35 1j2cA1 VAL 195 H 0.03 0.06 -0.14 -0.55 8.24 7.65 1j2cA1 VAL 195 HA 0.05 0.08 0.46 -0.75 4.13 3.96 1j2cA1 VAL 195 HB 0.03 -0.08 0.21 -0.04 2.12 2.24 1j2cA1 VAL 195 HG13 0.04 0.04 -0.05 -0.04 0.97 0.96 1j2cA1 VAL 195 HG23 0.04 0.00 0.05 -0.04 0.95 1.00 1j2cA1 LYS 196 H 0.04 0.54 -0.09 -0.55 8.42 8.36 1j2cA1 LYS 196 HA 0.02 0.03 0.37 -0.75 4.32 3.99 1j2cA1 LYS 196 HB2 0.02 0.03 0.02 -0.04 1.87 1.91 1j2cA1 LYS 196 HB3 0.04 0.07 0.03 -0.04 1.79 1.89 1j2cA1 LYS 196 HG2 0.03 -0.01 -0.19 -0.04 1.46 1.24 1j2cA1 LYS 196 HG3 0.00 -0.07 0.02 -0.04 1.46 1.37 1j2cA1 LYS 196 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 1j2cA1 LYS 196 HD3 0.01 0.01 -0.12 -0.04 1.68 1.54 1j2cA1 LYS 196 HE2 -0.00 -0.16 -0.02 -0.04 2.99 2.77 1j2cA1 LYS 196 HE3 0.01 -0.00 -0.07 -0.04 2.99 2.89 1j2cA1 HIS 197 H 0.14 0.41 -0.35 -0.55 8.41 8.06 1j2cA1 HIS 197 HA -0.01 0.02 0.39 -0.75 4.63 4.28 1j2cA1 HIS 197 HB2 -0.00 0.30 0.18 -0.04 3.26 3.70 1j2cA1 HIS 197 HB3 -0.00 0.06 0.13 -0.04 3.20 3.34 1j2cA1 HIS 197 HD2 -0.00 -0.00 -0.05 -0.04 6.97 6.87 1j2cA1 HIS 197 HE1 -0.00 -0.03 0.01 -0.04 7.75 7.69 1j2cA1 ARG 198 H 0.10 0.46 -0.10 -0.55 8.46 8.36 1j2cA1 ARG 198 HA -0.02 0.01 0.47 -0.75 4.34 4.04 1j2cA1 ARG 198 HB2 0.05 0.16 0.22 -0.04 1.90 2.29 1j2cA1 ARG 198 HB3 0.02 -0.03 -0.01 -0.04 1.80 1.73 1j2cA1 ARG 198 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 1j2cA1 ARG 198 HG3 0.03 -0.03 0.03 -0.04 1.67 1.66 1j2cA1 ARG 198 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.18 1j2cA1 ARG 198 HD3 0.06 0.03 0.03 -0.04 3.22 3.30 1j2cA1 VAL 199 H 0.02 0.77 -0.07 -0.55 8.24 8.41 1j2cA1 VAL 199 HA 0.02 -0.01 0.45 -0.75 4.13 3.83 1j2cA1 VAL 199 HB 0.01 0.07 0.14 -0.04 2.12 2.30 1j2cA1 VAL 199 HG13 -0.00 -0.03 -0.14 -0.04 0.97 0.76 1j2cA1 VAL 199 HG23 0.05 0.04 0.08 -0.04 0.95 1.07 1j2cA1 THR 200 H -0.03 0.53 -0.22 -0.55 8.28 8.01 1j2cA1 THR 200 HA -0.03 0.02 0.42 -0.75 4.39 4.04 1j2cA1 THR 200 HB -0.05 -0.04 0.03 -0.04 4.32 4.22 1j2cA1 THR 200 HG23 -0.04 0.08 -0.04 -0.04 1.22 1.18 1j2cA1 GLU 201 H -0.07 0.37 -0.22 -0.55 8.60 8.13 1j2cA1 GLU 201 HA -0.06 0.04 0.50 -0.75 4.29 4.03 1j2cA1 GLU 201 HB2 -0.13 0.10 0.15 -0.04 2.09 2.17 1j2cA1 GLU 201 HB3 -0.06 0.10 0.16 -0.04 1.99 2.15 1j2cA1 GLU 201 HG2 -0.06 0.00 0.01 -0.04 2.34 2.25 1j2cA1 GLU 201 HG3 -0.04 -0.05 -0.06 -0.04 2.34 2.14 1j2cA1 GLU 202 H -0.03 0.62 -0.07 -0.55 8.60 8.58 1j2cA1 GLU 202 HA -0.03 -0.01 0.41 -0.75 4.29 3.91 1j2cA1 GLU 202 HB2 -0.00 0.05 0.13 -0.04 2.09 2.23 1j2cA1 GLU 202 HB3 -0.00 0.12 0.14 -0.04 1.99 2.21 1j2cA1 GLU 202 HG2 0.11 0.02 -0.03 -0.04 2.34 2.41 1j2cA1 GLU 202 HG3 -0.11 -0.06 -0.09 -0.04 2.34 2.04 1j2cA1 ALA 203 H 0.00 0.39 -0.41 -0.55 8.40 7.84 1j2cA1 ALA 203 HA 0.02 0.06 0.42 -0.75 4.34 4.08 1j2cA1 ALA 203 HB3 0.18 0.06 0.12 -0.04 1.41 1.72 1j2cA1 LYS 204 H 0.03 0.43 -0.20 -0.55 8.42 8.13 1j2cA1 LYS 204 HA 0.11 -0.01 0.43 -0.75 4.32 4.10 1j2cA1 LYS 204 HB2 -0.01 0.22 0.23 -0.04 1.87 2.27 1j2cA1 LYS 204 HB3 0.00 -0.08 0.03 -0.04 1.79 1.71 1j2cA1 LYS 204 HG2 -0.04 -0.07 0.09 -0.04 1.46 1.41 1j2cA1 LYS 204 HG3 -0.01 0.13 0.07 -0.04 1.46 1.61 1j2cA1 LYS 204 HD2 -0.04 -0.02 0.08 -0.04 1.69 1.67 1j2cA1 LYS 204 HD3 -0.03 -0.07 0.06 -0.04 1.68 1.60 1j2cA1 LYS 204 HE2 -0.04 0.11 0.14 -0.04 2.99 3.16 1j2cA1 LYS 204 HE3 -0.04 -0.00 0.04 -0.04 2.99 2.94 1j2cA1 THR 205 H -0.01 0.49 -0.15 -0.55 8.28 8.06 1j2cA1 THR 205 HA -0.04 -0.01 0.40 -0.75 4.39 3.99 1j2cA1 THR 205 HB -0.06 0.18 0.14 -0.04 4.32 4.54 1j2cA1 THR 205 HG23 -0.06 -0.02 -0.06 -0.04 1.22 1.03 1j2cA1 ALA 206 H -0.13 0.53 -0.30 -0.55 8.40 7.96 1j2cA1 ALA 206 HA -0.30 -0.02 0.40 -0.75 4.34 3.66 1j2cA1 ALA 206 HB3 -0.37 0.05 0.08 -0.04 1.41 1.12 1j2cA1 PHE 207 H 0.17 0.56 -0.10 -0.55 8.34 8.41 1j2cA1 PHE 207 HA -0.04 0.02 0.41 -0.75 4.62 4.25 1j2cA1 PHE 207 HB2 -0.02 0.14 0.20 -0.04 3.15 3.44 1j2cA1 PHE 207 HB3 -0.00 -0.05 -0.06 -0.04 3.06 2.90 1j2cA1 PHE 207 HD2 0.02 0.15 -0.02 -0.04 7.28 7.38 1j2cA1 PHE 207 HE2 0.11 -0.00 -0.02 -0.04 7.38 7.42 1j2cA1 PHE 207 HZ 0.13 0.01 -0.03 -0.04 7.32 7.38 1j2cA1 LEU 208 H 0.05 0.63 -0.15 -0.55 8.37 8.35 1j2cA1 LEU 208 HA 0.03 -0.01 0.43 -0.75 4.35 4.05 1j2cA1 LEU 208 HB2 0.01 0.04 0.10 -0.04 1.64 1.75 1j2cA1 LEU 208 HB3 -0.04 0.13 0.16 -0.04 1.64 1.85 1j2cA1 LEU 208 HG -0.02 -0.04 -0.17 -0.04 1.64 1.38 1j2cA1 LEU 208 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 1j2cA1 LEU 208 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 1j2cA1 LEU 209 H -0.21 0.72 -0.09 -0.55 8.37 8.24 1j2cA1 LEU 209 HA -0.22 -0.03 0.41 -0.75 4.35 3.75 1j2cA1 LEU 209 HB2 -0.84 0.19 0.18 -0.04 1.64 1.13 1j2cA1 LEU 209 HB3 -1.08 -0.09 0.04 -0.04 1.64 0.47 1j2cA1 LEU 209 HG -0.28 0.18 0.07 -0.04 1.64 1.57 1j2cA1 LEU 209 HD13 -0.33 -0.02 -0.04 -0.04 0.93 0.49 1j2cA1 LEU 209 HD23 -0.40 -0.03 -0.05 -0.04 0.89 0.37 1j2cA1 ASN 210 H -0.24 0.48 -0.39 -0.55 8.53 7.83 1j2cA1 ASN 210 HA -0.27 0.00 0.52 -0.75 4.76 4.25 1j2cA1 ASN 210 HB2 -0.10 0.20 0.20 -0.04 2.88 3.14 1j2cA1 ASN 210 HB3 -0.09 -0.05 -0.01 -0.04 2.79 2.60 1j2cA1 ASN 210 HD21 0.00 -0.10 -0.10 -0.04 7.03 6.80 1j2cA1 ASN 210 HD22 -0.25 0.41 -0.08 -0.04 7.74 7.78 1j2cA1 ILE 211 H -0.03 0.56 -0.01 -0.55 8.25 8.22 1j2cA1 ILE 211 HA 0.25 0.01 0.50 -0.75 4.18 4.18 1j2cA1 ILE 211 HB 0.04 0.11 0.23 -0.04 1.89 2.24 1j2cA1 ILE 211 HG12 0.18 -0.03 0.04 -0.04 1.49 1.64 1j2cA1 ILE 211 HG13 0.15 0.24 0.09 -0.04 1.21 1.65 1j2cA1 ILE 211 HG23 0.09 -0.03 -0.09 -0.04 0.93 0.86 1j2cA1 ILE 211 HD13 0.09 -0.00 -0.10 -0.04 0.88 0.83 1j2cA1 GLU 212 H -0.06 0.72 -0.10 -0.55 8.60 8.62 1j2cA1 GLU 212 HA 0.00 0.01 0.42 -0.75 4.29 3.97 1j2cA1 GLU 212 HB2 -0.04 0.12 0.12 -0.04 2.09 2.25 1j2cA1 GLU 212 HB3 0.00 -0.08 0.03 -0.04 1.99 1.91 1j2cA1 GLU 212 HG2 0.01 -0.04 0.02 -0.04 2.34 2.28 1j2cA1 GLU 212 HG3 -0.00 0.12 0.03 -0.04 2.34 2.45 1j2cA1 LEU 213 H -0.19 0.43 -0.37 -0.55 8.37 7.70 1j2cA1 LEU 213 HA -0.09 -0.06 0.46 -0.75 4.35 3.90 1j2cA1 LEU 213 HB2 -0.11 0.07 0.06 -0.04 1.64 1.62 1j2cA1 LEU 213 HB3 -0.48 0.19 0.18 -0.04 1.64 1.49 1j2cA1 LEU 213 HG -0.26 -0.02 -0.26 -0.04 1.64 1.06 1j2cA1 LEU 213 HD13 -0.07 -0.03 -0.03 -0.04 0.93 0.75 1j2cA1 LEU 213 HD23 -0.20 0.01 -0.05 -0.04 0.89 0.61 1j2cA1 PHE 214 H -0.32 0.55 -0.11 -0.55 8.34 7.91 1j2cA1 PHE 214 HA -0.20 0.02 0.45 -0.75 4.62 4.14 1j2cA1 PHE 214 HB2 0.05 0.16 0.22 -0.04 3.15 3.54 1j2cA1 PHE 214 HB3 0.14 -0.20 0.06 -0.04 3.06 3.01 1j2cA1 PHE 214 HD2 -0.06 -0.04 -0.01 -0.04 7.28 7.12 1j2cA1 PHE 214 HE2 0.06 -0.01 -0.06 -0.04 7.38 7.33 1j2cA1 PHE 214 HZ 0.07 0.01 -0.04 -0.04 7.32 7.31 1j2cA1 GLU 215 H 0.12 0.64 -0.03 -0.55 8.60 8.79 1j2cA1 GLU 215 HA 0.11 -0.03 0.47 -0.75 4.29 4.09 1j2cA1 GLU 215 HB2 0.04 0.08 0.13 -0.04 2.09 2.30 1j2cA1 GLU 215 HB3 0.05 -0.01 0.07 -0.04 1.99 2.06 1j2cA1 GLU 215 HG2 0.09 -0.09 0.09 -0.04 2.34 2.39 1j2cA1 GLU 215 HG3 0.12 0.19 0.15 -0.04 2.34 2.76 1j2cA1 GLU 216 H 0.00 0.41 -0.37 -0.55 8.60 8.09 1j2cA1 GLU 216 HA 0.00 0.05 0.46 -0.75 4.29 4.05 1j2cA1 GLU 216 HB2 -0.02 0.07 0.18 -0.04 2.09 2.28 1j2cA1 GLU 216 HB3 -0.04 0.12 0.22 -0.04 1.99 2.26 1j2cA1 GLU 216 HG2 -0.02 0.02 -0.15 -0.04 2.34 2.15 1j2cA1 GLU 216 HG3 -0.02 0.02 0.08 -0.04 2.34 2.37 1j2cA1 LEU 217 H -0.06 0.61 0.01 -0.55 8.37 8.38 1j2cA1 LEU 217 HA -0.05 0.02 0.45 -0.75 4.35 4.02 1j2cA1 LEU 217 HB2 -0.42 0.04 0.14 -0.04 1.64 1.36 1j2cA1 LEU 217 HB3 -0.29 -0.03 0.02 -0.04 1.64 1.30 1j2cA1 LEU 217 HG -0.15 0.29 0.06 -0.04 1.64 1.80 1j2cA1 LEU 217 HD13 -0.26 -0.02 -0.11 -0.04 0.93 0.50 1j2cA1 LEU 217 HD23 -0.06 -0.03 -0.04 -0.04 0.89 0.71 1j2cA1 GLN 218 H 0.04 0.66 -0.11 -0.55 8.47 8.52 1j2cA1 GLN 218 HA 0.24 0.01 0.38 -0.75 4.36 4.23 1j2cA1 GLN 218 HB2 0.26 -0.07 0.12 -0.04 2.15 2.41 1j2cA1 GLN 218 HB3 0.12 0.11 0.16 -0.04 2.02 2.37 1j2cA1 GLN 218 HG2 0.12 -0.08 -0.04 -0.04 2.40 2.36 1j2cA1 GLN 218 HG3 0.10 0.04 -0.20 -0.04 2.39 2.29 1j2cA1 GLN 218 HE21 0.06 0.04 -0.05 -0.04 6.97 6.98 1j2cA1 GLN 218 HE22 0.07 0.00 -0.06 -0.04 7.69 7.66 1j2cA1 ALA 219 H 0.05 0.42 -0.27 -0.55 8.40 8.05 1j2cA1 ALA 219 HA 0.04 -0.02 0.43 -0.75 4.34 4.04 1j2cA1 ALA 219 HB3 0.02 0.02 0.13 -0.04 1.41 1.55 1j2cA1 LEU 220 H 0.02 0.46 -0.07 -0.55 8.37 8.23 1j2cA1 LEU 220 HA 0.02 0.01 0.39 -0.75 4.35 4.02 1j2cA1 LEU 220 HB2 0.01 0.07 0.21 -0.04 1.64 1.89 1j2cA1 LEU 220 HB3 0.02 -0.04 0.02 -0.04 1.64 1.61 1j2cA1 LEU 220 HG 0.00 0.13 0.09 -0.04 1.64 1.82 1j2cA1 LEU 220 HD13 -0.00 -0.05 0.00 -0.04 0.93 0.84 1j2cA1 LEU 220 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1j2cA1 LEU 221 H 0.06 0.42 -0.30 -0.55 8.37 8.00 1j2cA1 LEU 221 HA 0.05 0.00 0.43 -0.75 4.35 4.08 1j2cA1 LEU 221 HB2 0.12 0.14 0.10 -0.04 1.64 1.95 1j2cA1 LEU 221 HB3 0.08 -0.10 0.03 -0.04 1.64 1.61 1j2cA1 LEU 221 HG 0.10 0.15 0.02 -0.04 1.64 1.87 1j2cA1 LEU 221 HD13 0.32 -0.05 -0.01 -0.04 0.93 1.14 1j2cA1 LEU 221 HD23 0.07 -0.02 -0.11 -0.04 0.89 0.79 1j2cA1 THR 222 H 0.05 0.30 -0.39 -0.55 8.28 7.70 1j2cA1 THR 222 HA 0.03 0.17 0.76 -0.75 4.39 4.60 1j2cA1 THR 222 HB 0.03 -0.06 0.07 -0.04 4.32 4.31 1j2cA1 THR 222 HG23 0.05 0.00 -0.08 -0.04 1.22 1.14