============================================================================= 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. PHE 8 1.000 63.385 125.531 117.881 -99.200 -91.000 HIS 19 0.900 57.826 123.716 119.866 -99.200 -91.000 HIS 28 0.900 56.131 135.217 132.862 -99.200 -91.000 PHE 56 1.000 79.635 142.297 120.618 -99.200 -91.000 TYR 60 0.840 70.709 130.783 124.880 -99.200 -91.000 PHE 66 1.000 73.583 117.717 118.293 -99.200 -91.000 TYR 90 0.840 70.722 117.032 106.772 -99.200 -91.000 PHE 101 1.000 75.895 112.927 117.378 -99.200 -91.000 HIS 111 0.900 98.543 117.192 132.994 -99.200 -91.000 HIS 160 0.900 106.431 114.754 132.914 -99.200 -91.000 PHE 162 1.000 111.023 119.919 129.693 -99.200 -91.000 HIS 174 0.900 103.033 118.126 134.170 -99.200 -91.000 PHE 237 1.000 78.029 114.565 93.881 -99.200 -91.000 TYR 250 0.840 90.571 110.867 108.968 -99.200 -91.000 PHE 252 1.000 93.375 118.433 101.330 -99.200 -91.000 TYR 258 0.840 99.688 125.386 104.623 -99.200 -91.000 HIS 263 0.900 88.725 117.438 109.294 -99.200 -91.000 TRP 282 1.040 86.525 131.910 123.245 -99.200 -91.000 TRP6 282 1.020 85.444 133.762 124.248 -99.200 -91.000 HIS 290 0.900 92.900 124.557 117.209 -99.200 -91.000 TYR 292 0.840 94.559 114.833 122.390 -99.200 -91.000 HIS 298 0.900 101.077 115.930 110.098 -99.200 -91.000 TYR 299 0.840 96.792 121.642 113.559 -99.200 -91.000 TRP 305 1.040 85.061 111.861 109.877 -99.200 -91.000 TRP6 305 1.020 82.830 111.445 110.535 -99.200 -91.000 HIS 312 0.900 76.005 100.623 108.242 -99.200 -91.000 HIS 333 0.900 75.222 135.490 131.127 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7iA1 LEU 3 HA 0.01 -0.05 0.21 -0.75 4.35 3.77 1r7iA1 LEU 3 HB2 0.01 0.06 0.03 -0.04 1.64 1.70 1r7iA1 LEU 3 HB3 0.01 0.04 0.01 -0.04 1.64 1.65 1r7iA1 LEU 3 HG -0.00 -0.16 -0.66 -0.04 1.64 0.78 1r7iA1 LEU 3 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1r7iA1 LEU 3 HD23 -0.00 0.07 -0.25 -0.04 0.89 0.67 1r7iA1 ASP 4 H -0.00 0.21 0.07 -0.55 8.40 8.13 1r7iA1 ASP 4 HA -0.00 0.18 0.89 -0.75 4.63 4.94 1r7iA1 ASP 4 HB2 0.01 0.09 0.01 -0.04 2.71 2.78 1r7iA1 ASP 4 HB3 0.00 -0.01 0.19 -0.04 2.70 2.85 1r7iA1 SER 5 H -0.01 0.26 0.02 -0.55 8.46 8.18 1r7iA1 SER 5 HA -0.07 0.22 0.64 -0.75 4.49 4.52 1r7iA1 SER 5 HB2 -0.01 -0.11 0.13 -0.04 3.95 3.92 1r7iA1 SER 5 HB3 -0.00 0.08 -0.23 -0.04 3.93 3.74 1r7iA1 ARG 6 H -0.04 0.14 -0.42 -0.55 8.46 7.59 1r7iA1 ARG 6 HA -0.03 0.07 0.31 -0.75 4.34 3.94 1r7iA1 ARG 6 HB2 -0.03 -0.05 0.04 -0.04 1.90 1.83 1r7iA1 ARG 6 HB3 -0.01 -0.01 -0.06 -0.04 1.80 1.68 1r7iA1 ARG 6 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.56 1r7iA1 ARG 6 HG3 0.00 0.03 0.01 -0.04 1.67 1.67 1r7iA1 ARG 6 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 1r7iA1 ARG 6 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 1r7iA1 LEU 7 H -0.12 0.13 -0.14 -0.55 8.37 7.69 1r7iA1 LEU 7 HA -0.28 0.07 0.26 -0.75 4.35 3.65 1r7iA1 LEU 7 HB2 -0.31 0.10 -0.19 -0.04 1.64 1.21 1r7iA1 LEU 7 HB3 -0.71 -0.08 0.13 -0.04 1.64 0.94 1r7iA1 LEU 7 HG -0.36 -0.00 -0.23 -0.04 1.64 1.00 1r7iA1 LEU 7 HD13 -0.87 -0.00 -0.14 -0.04 0.93 -0.13 1r7iA1 LEU 7 HD23 -0.80 0.01 -0.05 -0.04 0.89 -0.00 1r7iA1 PRO 8 HA 0.05 -0.03 0.52 -0.51 4.44 4.48 1r7iA1 PRO 8 HB2 0.07 0.02 0.06 -0.04 2.28 2.39 1r7iA1 PRO 8 HB3 0.05 0.03 0.01 -0.04 2.02 2.08 1r7iA1 PRO 8 HG2 0.03 0.05 0.00 -0.04 2.03 2.06 1r7iA1 PRO 8 HG3 0.02 0.08 -0.03 -0.04 2.03 2.07 1r7iA1 PRO 8 HD2 -0.01 0.03 -0.02 -0.04 3.68 3.65 1r7iA1 PRO 8 HD3 -0.01 0.06 -1.09 -0.04 3.65 2.56 1r7iA1 ALA 9 H 0.07 0.16 0.21 -0.55 8.40 8.30 1r7iA1 ALA 9 HA 0.06 0.00 0.34 -0.75 4.34 3.99 1r7iA1 ALA 9 HB3 0.07 0.09 0.05 -0.04 1.41 1.58 1r7iA1 PHE 10 H 0.22 0.55 -0.44 -0.55 8.34 8.12 1r7iA1 PHE 10 HA 0.03 0.01 0.27 -0.75 4.62 4.17 1r7iA1 PHE 10 HB2 -0.04 0.51 0.23 -0.04 3.15 3.80 1r7iA1 PHE 10 HB3 -0.01 -0.09 0.09 -0.04 3.06 3.01 1r7iA1 PHE 10 HD2 -0.05 -0.01 -0.06 -0.04 7.28 7.12 1r7iA1 PHE 10 HE2 -0.01 0.07 0.03 -0.04 7.38 7.43 1r7iA1 PHE 10 HZ 0.01 0.01 -0.09 -0.04 7.32 7.21 1r7iA1 ARG 11 H 0.14 0.07 -0.20 -0.55 8.46 7.91 1r7iA1 ARG 11 HA 0.00 0.06 0.33 -0.75 4.34 3.99 1r7iA1 ARG 11 HB2 0.02 0.01 0.05 -0.04 1.90 1.93 1r7iA1 ARG 11 HB3 0.06 -0.01 0.08 -0.04 1.80 1.90 1r7iA1 ARG 11 HG2 0.05 -0.07 -0.01 -0.04 1.67 1.60 1r7iA1 ARG 11 HG3 0.02 0.05 -0.14 -0.04 1.67 1.56 1r7iA1 ARG 11 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.15 1r7iA1 ARG 11 HD3 0.00 0.01 -0.06 -0.04 3.22 3.14 1r7iA1 ASN 12 H 0.01 0.47 -0.45 -0.55 8.53 8.01 1r7iA1 ASN 12 HA -0.03 0.21 0.99 -0.75 4.76 5.17 1r7iA1 ASN 12 HB2 0.01 0.04 0.05 -0.04 2.88 2.94 1r7iA1 ASN 12 HB3 -0.01 -0.05 0.10 -0.04 2.79 2.79 1r7iA1 ASN 12 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 1r7iA1 ASN 12 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1r7iA1 LEU 13 H -0.08 0.34 -0.02 -0.55 8.37 8.06 1r7iA1 LEU 13 HA -0.03 -0.02 0.49 -0.75 4.35 4.04 1r7iA1 LEU 13 HB2 -0.21 0.13 0.05 -0.04 1.64 1.57 1r7iA1 LEU 13 HB3 -0.05 -0.16 0.02 -0.04 1.64 1.40 1r7iA1 LEU 13 HG 0.05 0.12 -0.15 -0.04 1.64 1.63 1r7iA1 LEU 13 HD13 0.26 0.00 -0.16 -0.04 0.93 1.00 1r7iA1 LEU 13 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.84 1r7iA1 SER 14 H -0.04 0.01 0.19 -0.55 8.46 8.08 1r7iA1 SER 14 HA -0.05 0.24 0.54 -0.75 4.49 4.46 1r7iA1 SER 14 HB2 -0.03 0.06 0.19 -0.04 3.95 4.14 1r7iA1 SER 14 HB3 -0.03 0.10 0.17 -0.04 3.93 4.13 1r7iA1 PRO 15 HA -0.09 0.14 0.41 -0.51 4.44 4.40 1r7iA1 PRO 15 HB2 -0.02 0.01 0.08 -0.04 2.28 2.31 1r7iA1 PRO 15 HB3 -0.02 0.10 0.11 -0.04 2.02 2.17 1r7iA1 PRO 15 HG2 -0.03 0.06 0.11 -0.04 2.03 2.13 1r7iA1 PRO 15 HG3 -0.04 0.11 0.10 -0.04 2.03 2.16 1r7iA1 PRO 15 HD2 -0.03 0.04 0.24 -0.04 3.68 3.89 1r7iA1 PRO 15 HD3 -0.04 0.20 0.26 -0.04 3.65 4.03 1r7iA1 ALA 16 H -0.02 0.13 -0.15 -0.55 8.40 7.81 1r7iA1 ALA 16 HA -0.00 0.14 0.38 -0.75 4.34 4.10 1r7iA1 ALA 16 HB3 -0.01 0.02 0.06 -0.04 1.41 1.43 1r7iA1 ALA 17 H -0.02 0.03 -0.24 -0.55 8.40 7.62 1r7iA1 ALA 17 HA 0.02 0.06 0.40 -0.75 4.34 4.06 1r7iA1 ALA 17 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1r7iA1 ARG 18 H -0.08 0.74 -0.23 -0.55 8.46 8.34 1r7iA1 ARG 18 HA 0.03 0.01 0.35 -0.75 4.34 3.98 1r7iA1 ARG 18 HB2 -0.18 0.09 0.12 -0.04 1.90 1.89 1r7iA1 ARG 18 HB3 -0.49 -0.04 -0.04 -0.04 1.80 1.20 1r7iA1 ARG 18 HG2 -1.04 -0.05 0.01 -0.04 1.67 0.55 1r7iA1 ARG 18 HG3 -0.35 0.21 -0.30 -0.04 1.67 1.18 1r7iA1 ARG 18 HD2 -0.34 -0.08 -0.07 -0.04 3.22 2.69 1r7iA1 ARG 18 HD3 -1.22 -0.08 -0.06 -0.04 3.22 1.82 1r7iA1 LEU 19 H 0.03 0.65 -0.15 -0.55 8.37 8.35 1r7iA1 LEU 19 HA 0.12 0.03 0.36 -0.75 4.35 4.11 1r7iA1 LEU 19 HB2 0.04 0.07 0.08 -0.04 1.64 1.79 1r7iA1 LEU 19 HB3 0.03 0.09 0.16 -0.04 1.64 1.88 1r7iA1 LEU 19 HG 0.02 -0.05 -0.21 -0.04 1.64 1.36 1r7iA1 LEU 19 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1r7iA1 LEU 19 HD23 -0.02 0.04 -0.11 -0.04 0.89 0.76 1r7iA1 ASP 20 H 0.06 0.59 -0.10 -0.55 8.40 8.41 1r7iA1 ASP 20 HA 0.05 0.01 0.37 -0.75 4.63 4.30 1r7iA1 ASP 20 HB2 0.04 0.14 0.18 -0.04 2.71 3.02 1r7iA1 ASP 20 HB3 0.03 0.02 -0.06 -0.04 2.70 2.64 1r7iA1 HIS 21 H 0.22 0.60 -0.23 -0.55 8.41 8.46 1r7iA1 HIS 21 HA 0.08 -0.02 0.48 -0.75 4.63 4.41 1r7iA1 HIS 21 HB2 0.16 0.22 0.19 -0.04 3.26 3.79 1r7iA1 HIS 21 HB3 0.31 0.13 0.11 -0.04 3.20 3.71 1r7iA1 HIS 21 HD2 0.06 -0.07 0.10 -0.04 6.97 7.02 1r7iA1 HIS 21 HE1 0.08 0.03 -0.04 -0.04 7.75 7.78 1r7iA1 ILE 22 H 0.26 0.65 -0.05 -0.55 8.25 8.56 1r7iA1 ILE 22 HA 0.06 0.01 0.42 -0.75 4.18 3.92 1r7iA1 ILE 22 HB 0.15 0.07 0.09 -0.04 1.89 2.16 1r7iA1 ILE 22 HG12 0.35 0.17 0.00 -0.04 1.49 1.97 1r7iA1 ILE 22 HG13 0.20 -0.04 -0.08 -0.04 1.21 1.25 1r7iA1 ILE 22 HG23 0.07 -0.01 -0.12 -0.04 0.93 0.83 1r7iA1 ILE 22 HD13 -0.19 -0.01 -0.07 -0.04 0.88 0.56 1r7iA1 GLY 23 H 0.11 0.54 -0.33 -0.55 8.43 8.20 1r7iA1 GLY 23 HA2 0.05 -0.03 0.43 -0.51 4.01 3.94 1r7iA1 GLY 23 HA3 0.05 0.03 0.30 -0.51 4.01 3.88 1r7iA1 GLN 24 H 0.09 0.54 -0.04 -0.55 8.47 8.52 1r7iA1 GLN 24 HA 0.04 0.04 0.47 -0.75 4.36 4.16 1r7iA1 GLN 24 HB2 0.06 0.12 0.20 -0.04 2.15 2.49 1r7iA1 GLN 24 HB3 0.07 0.05 -0.12 -0.04 2.02 1.98 1r7iA1 GLN 24 HG2 0.01 -0.03 -0.03 -0.04 2.40 2.31 1r7iA1 GLN 24 HG3 0.03 -0.00 0.02 -0.04 2.39 2.39 1r7iA1 GLN 24 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 1r7iA1 GLN 24 HE22 0.02 0.01 -0.00 -0.04 7.69 7.69 1r7iA1 LEU 25 H 0.12 0.46 0.05 -0.55 8.37 8.45 1r7iA1 LEU 25 HA 0.06 0.00 0.50 -0.75 4.35 4.16 1r7iA1 LEU 25 HB2 0.14 0.10 0.20 -0.04 1.64 2.04 1r7iA1 LEU 25 HB3 0.05 0.09 0.10 -0.04 1.64 1.84 1r7iA1 LEU 25 HG -0.00 0.03 -0.06 -0.04 1.64 1.56 1r7iA1 LEU 25 HD13 0.04 -0.01 0.12 -0.04 0.93 1.04 1r7iA1 LEU 25 HD23 -0.09 0.00 0.00 -0.04 0.89 0.76 1r7iA1 LEU 26 H 0.05 0.21 -0.50 -0.55 8.37 7.58 1r7iA1 LEU 26 HA 0.02 0.19 0.75 -0.75 4.35 4.57 1r7iA1 LEU 26 HB2 0.03 0.04 0.06 -0.04 1.64 1.73 1r7iA1 LEU 26 HB3 0.02 -0.03 -0.03 -0.04 1.64 1.57 1r7iA1 LEU 26 HG 0.02 -0.08 -0.10 -0.04 1.64 1.44 1r7iA1 LEU 26 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 1r7iA1 LEU 26 HD23 0.01 0.03 -0.01 -0.04 0.89 0.88 1r7iA1 GLY 27 H 0.04 0.17 -0.20 -0.55 8.43 7.88 1r7iA1 GLY 27 HA2 0.03 -0.01 0.37 -0.51 4.01 3.89 1r7iA1 GLY 27 HA3 0.02 0.05 0.57 -0.51 4.01 4.15 1r7iA1 LEU 28 H 0.03 0.38 0.14 -0.55 8.37 8.37 1r7iA1 LEU 28 HA 0.02 0.06 0.45 -0.75 4.35 4.13 1r7iA1 LEU 28 HB2 0.03 -0.03 0.07 -0.04 1.64 1.66 1r7iA1 LEU 28 HB3 0.02 -0.12 0.03 -0.04 1.64 1.52 1r7iA1 LEU 28 HG 0.03 0.06 -0.03 -0.04 1.64 1.66 1r7iA1 LEU 28 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.75 1r7iA1 LEU 28 HD23 0.02 0.02 -0.11 -0.04 0.89 0.78 1r7iA1 SER 29 H 0.02 0.07 0.18 -0.55 8.46 8.18 1r7iA1 SER 29 HA 0.05 0.24 0.58 -0.75 4.49 4.60 1r7iA1 SER 29 HB2 0.05 -0.09 0.18 -0.04 3.95 4.05 1r7iA1 SER 29 HB3 0.03 0.18 0.14 -0.04 3.93 4.24 1r7iA1 HIS 30 H 0.13 0.21 0.17 -0.55 8.41 8.38 1r7iA1 HIS 30 HA 0.01 0.13 0.39 -0.75 4.63 4.40 1r7iA1 HIS 30 HB2 0.01 0.07 0.13 -0.04 3.26 3.42 1r7iA1 HIS 30 HB3 0.00 -0.02 0.12 -0.04 3.20 3.25 1r7iA1 HIS 30 HD2 0.00 0.03 0.01 -0.04 6.97 6.96 1r7iA1 HIS 30 HE1 -0.00 0.02 -0.05 -0.04 7.75 7.67 1r7iA1 ASP 31 H 0.09 0.07 -0.17 -0.55 8.40 7.84 1r7iA1 ASP 31 HA 0.02 0.10 0.34 -0.75 4.63 4.33 1r7iA1 ASP 31 HB2 0.03 -0.04 0.05 -0.04 2.71 2.71 1r7iA1 ASP 31 HB3 0.02 0.08 -0.03 -0.04 2.70 2.73 1r7iA1 ASP 32 H 0.00 0.03 -0.32 -0.55 8.40 7.56 1r7iA1 ASP 32 HA -0.02 0.11 0.43 -0.75 4.63 4.40 1r7iA1 ASP 32 HB2 0.00 -0.02 0.13 -0.04 2.71 2.78 1r7iA1 ASP 32 HB3 -0.00 0.08 -0.03 -0.04 2.70 2.71 1r7iA1 VAL 33 H -0.06 0.51 -0.17 -0.55 8.24 7.97 1r7iA1 VAL 33 HA -0.04 0.07 0.37 -0.75 4.13 3.77 1r7iA1 VAL 33 HB -0.13 0.06 0.07 -0.04 2.12 2.09 1r7iA1 VAL 33 HG13 -0.06 -0.02 -0.15 -0.04 0.97 0.70 1r7iA1 VAL 33 HG23 -0.00 0.03 -0.08 -0.04 0.95 0.85 1r7iA1 SER 34 H -0.17 0.45 -0.35 -0.55 8.46 7.85 1r7iA1 SER 34 HA -0.14 -0.03 0.29 -0.75 4.49 3.85 1r7iA1 SER 34 HB2 -0.09 0.25 0.11 -0.04 3.95 4.19 1r7iA1 SER 34 HB3 -0.07 -0.05 -0.00 -0.04 3.93 3.77 1r7iA1 LEU 35 H -0.07 0.35 -0.58 -0.55 8.37 7.53 1r7iA1 LEU 35 HA -0.05 0.03 0.41 -0.75 4.35 3.99 1r7iA1 LEU 35 HB2 -0.06 0.27 0.11 -0.04 1.64 1.92 1r7iA1 LEU 35 HB3 -0.06 -0.11 -0.01 -0.04 1.64 1.43 1r7iA1 LEU 35 HG -0.03 0.16 0.08 -0.04 1.64 1.81 1r7iA1 LEU 35 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 1r7iA1 LEU 35 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.80 1r7iA1 LEU 36 H -0.08 0.44 -0.21 -0.55 8.37 7.97 1r7iA1 LEU 36 HA -0.11 0.21 0.98 -0.75 4.35 4.67 1r7iA1 LEU 36 HB2 -0.07 0.05 0.04 -0.04 1.64 1.61 1r7iA1 LEU 36 HB3 -0.08 -0.04 0.05 -0.04 1.64 1.54 1r7iA1 LEU 36 HG -0.26 -0.02 -0.22 -0.04 1.64 1.10 1r7iA1 LEU 36 HD13 -0.16 0.01 -0.07 -0.04 0.93 0.66 1r7iA1 LEU 36 HD23 -0.62 0.00 0.02 -0.04 0.89 0.25 1r7iA1 ALA 37 H -0.06 0.27 -0.12 -0.55 8.40 7.95 1r7iA1 ALA 37 HA -0.03 0.05 0.58 -0.75 4.34 4.19 1r7iA1 ALA 37 HB3 -0.05 -0.02 0.04 -0.04 1.41 1.34 1r7iA1 ASN 38 H -0.04 0.38 -0.19 -0.55 8.53 8.13 1r7iA1 ASN 38 HA -0.02 0.11 0.85 -0.75 4.76 4.94 1r7iA1 ASN 38 HB2 -0.02 0.08 -0.01 -0.04 2.88 2.88 1r7iA1 ASN 38 HB3 -0.02 -0.03 0.05 -0.04 2.79 2.74 1r7iA1 ASN 38 HD21 -0.01 -0.06 -0.09 -0.04 7.03 6.83 1r7iA1 ASN 38 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.72 1r7iA1 ALA 39 H -0.02 0.07 0.07 -0.55 8.40 7.97 1r7iA1 ALA 39 HA -0.02 0.08 0.42 -0.75 4.34 4.07 1r7iA1 ALA 39 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 1r7iA1 GLY 40 H -0.01 0.07 0.15 -0.55 8.43 8.09 1r7iA1 GLY 40 HA2 -0.01 -0.02 0.28 -0.51 4.01 3.74 1r7iA1 GLY 40 HA3 -0.01 0.14 0.46 -0.51 4.01 4.09 1r7iA1 ALA 41 H -0.01 0.11 0.02 -0.55 8.40 7.96 1r7iA1 ALA 41 HA -0.03 0.13 0.38 -0.75 4.34 4.07 1r7iA1 ALA 41 HB3 -0.00 0.06 0.13 -0.04 1.41 1.56 1r7iA1 LEU 42 H -0.04 -0.05 -0.43 -0.55 8.37 7.30 1r7iA1 LEU 42 HA -0.20 0.26 0.88 -0.75 4.35 4.54 1r7iA1 LEU 42 HB2 -0.17 -0.04 0.04 -0.04 1.64 1.43 1r7iA1 LEU 42 HB3 -0.07 -0.06 0.15 -0.04 1.64 1.62 1r7iA1 LEU 42 HG -0.62 -0.00 0.02 -0.04 1.64 0.99 1r7iA1 LEU 42 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.83 1r7iA1 LEU 42 HD23 -0.31 0.03 0.01 -0.04 0.89 0.57 1r7iA1 PRO 43 HA -0.03 0.05 0.50 -0.51 4.44 4.45 1r7iA1 PRO 43 HB2 -0.04 -0.05 0.11 -0.04 2.28 2.26 1r7iA1 PRO 43 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.02 1r7iA1 PRO 43 HG2 -0.03 0.07 0.10 -0.04 2.03 2.12 1r7iA1 PRO 43 HG3 -0.03 0.08 0.05 -0.04 2.03 2.10 1r7iA1 PRO 43 HD2 -0.08 0.19 0.36 -0.04 3.68 4.10 1r7iA1 PRO 43 HD3 -0.05 0.31 -0.60 -0.04 3.65 3.26 1r7iA1 MET 44 H -0.01 0.21 0.20 -0.55 8.47 8.32 1r7iA1 MET 44 HA -0.01 0.10 0.32 -0.75 4.52 4.18 1r7iA1 MET 44 HB2 -0.01 -0.02 0.14 -0.04 2.15 2.23 1r7iA1 MET 44 HB3 -0.00 0.05 -0.06 -0.04 2.03 1.98 1r7iA1 MET 44 HG2 -0.00 0.02 0.07 -0.04 2.63 2.68 1r7iA1 MET 44 HG3 0.00 0.05 0.00 -0.04 2.56 2.58 1r7iA1 MET 44 HE3 0.01 -0.02 -0.10 -0.04 2.10 1.94 1r7iA1 ASP 45 H -0.01 0.11 -0.15 -0.55 8.40 7.80 1r7iA1 ASP 45 HA -0.00 0.11 0.42 -0.75 4.63 4.40 1r7iA1 ASP 45 HB2 -0.01 0.06 0.06 -0.04 2.71 2.79 1r7iA1 ASP 45 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.70 1r7iA1 ILE 46 H -0.02 0.25 -0.54 -0.55 8.25 7.39 1r7iA1 ILE 46 HA -0.02 0.12 0.66 -0.75 4.18 4.20 1r7iA1 ILE 46 HB -0.06 0.09 0.15 -0.04 1.89 2.03 1r7iA1 ILE 46 HG12 -0.03 -0.16 -0.01 -0.04 1.49 1.26 1r7iA1 ILE 46 HG13 -0.05 0.08 0.11 -0.04 1.21 1.32 1r7iA1 ILE 46 HG23 -0.04 0.04 -0.08 -0.04 0.93 0.80 1r7iA1 ILE 46 HD13 -0.02 0.02 0.03 -0.04 0.88 0.87 1r7iA1 ALA 47 H -0.03 0.72 0.05 -0.55 8.40 8.59 1r7iA1 ALA 47 HA -0.00 -0.02 0.33 -0.75 4.34 3.90 1r7iA1 ALA 47 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 1r7iA1 ASN 48 H -0.00 1.11 0.00 -0.55 8.53 9.09 1r7iA1 ASN 48 HA 0.01 -0.02 0.39 -0.75 4.76 4.38 1r7iA1 ASN 48 HB2 0.00 -0.01 0.04 -0.04 2.88 2.87 1r7iA1 ASN 48 HB3 -0.00 -0.01 0.01 -0.04 2.79 2.75 1r7iA1 ASN 48 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 1r7iA1 ASN 48 HD22 0.00 -0.01 -0.06 -0.04 7.74 7.63 1r7iA1 GLY 49 H -0.00 0.37 -0.62 -0.55 8.43 7.63 1r7iA1 GLY 49 HA2 0.00 0.06 0.62 -0.51 4.01 4.18 1r7iA1 GLY 49 HA3 -0.00 0.00 0.28 -0.51 4.01 3.78 1r7iA1 MET 50 H 0.01 0.33 -0.16 -0.55 8.47 8.10 1r7iA1 MET 50 HA 0.01 -0.03 0.52 -0.75 4.52 4.27 1r7iA1 MET 50 HB2 0.02 0.21 0.24 -0.04 2.15 2.58 1r7iA1 MET 50 HB3 0.03 -0.10 -0.00 -0.04 2.03 1.91 1r7iA1 MET 50 HG2 0.02 -0.09 -0.03 -0.04 2.63 2.49 1r7iA1 MET 50 HG3 0.01 0.17 -0.09 -0.04 2.56 2.60 1r7iA1 MET 50 HE3 0.10 -0.02 -0.01 -0.04 2.10 2.13 1r7iA1 ILE 51 H 0.01 0.33 0.04 -0.55 8.25 8.09 1r7iA1 ILE 51 HA -0.00 0.20 0.90 -0.75 4.18 4.53 1r7iA1 ILE 51 HB 0.00 -0.08 0.13 -0.04 1.89 1.90 1r7iA1 ILE 51 HG12 0.02 -0.01 -0.01 -0.04 1.49 1.45 1r7iA1 ILE 51 HG13 0.01 0.11 -0.33 -0.04 1.21 0.97 1r7iA1 ILE 51 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.72 1r7iA1 ILE 51 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 1r7iA1 GLU 52 H -0.00 0.07 0.12 -0.55 8.60 8.24 1r7iA1 GLU 52 HA 0.00 0.26 0.81 -0.75 4.29 4.60 1r7iA1 GLU 52 HB2 -0.00 -0.01 0.04 -0.04 2.09 2.09 1r7iA1 GLU 52 HB3 -0.00 -0.03 0.12 -0.04 1.99 2.03 1r7iA1 GLU 52 HG2 -0.00 0.01 0.01 -0.04 2.34 2.31 1r7iA1 GLU 52 HG3 -0.00 0.10 -0.12 -0.04 2.34 2.27 1r7iA1 ASN 53 H 0.00 0.15 0.17 -0.55 8.53 8.30 1r7iA1 ASN 53 HA 0.01 0.04 0.32 -0.75 4.76 4.37 1r7iA1 ASN 53 HB2 0.00 0.13 -0.16 -0.04 2.88 2.82 1r7iA1 ASN 53 HB3 0.01 0.00 0.17 -0.04 2.79 2.92 1r7iA1 ASN 53 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 1r7iA1 ASN 53 HD22 0.00 0.01 -0.03 -0.04 7.74 7.69 1r7iA1 VAL 54 H 0.01 0.09 -0.22 -0.55 8.24 7.57 1r7iA1 VAL 54 HA 0.02 0.06 0.39 -0.75 4.13 3.85 1r7iA1 VAL 54 HB 0.01 -0.00 0.06 -0.04 2.12 2.14 1r7iA1 VAL 54 HG13 0.02 -0.00 -0.15 -0.04 0.97 0.79 1r7iA1 VAL 54 HG23 0.02 0.07 -0.19 -0.04 0.95 0.80 1r7iA1 ILE 55 H 0.03 0.09 0.21 -0.55 8.25 8.02 1r7iA1 ILE 55 HA 0.02 0.19 0.80 -0.75 4.18 4.43 1r7iA1 ILE 55 HB 0.02 -0.03 0.15 -0.04 1.89 1.99 1r7iA1 ILE 55 HG12 0.03 0.01 -0.01 -0.04 1.49 1.48 1r7iA1 ILE 55 HG13 0.04 -0.01 -0.30 -0.04 1.21 0.90 1r7iA1 ILE 55 HG23 0.02 0.05 -0.18 -0.04 0.93 0.77 1r7iA1 ILE 55 HD13 0.03 -0.00 -0.03 -0.04 0.88 0.84 1r7iA1 GLY 56 H 0.03 0.13 0.17 -0.55 8.43 8.21 1r7iA1 GLY 56 HA2 0.03 0.03 0.28 -0.51 4.01 3.83 1r7iA1 GLY 56 HA3 0.04 0.15 0.60 -0.51 4.01 4.28 1r7iA1 THR 57 H 0.05 0.21 0.20 -0.55 8.28 8.18 1r7iA1 THR 57 HA 0.09 0.22 0.90 -0.75 4.39 4.85 1r7iA1 THR 57 HB 0.07 0.01 0.08 -0.04 4.32 4.44 1r7iA1 THR 57 HG23 0.03 0.02 -0.12 -0.04 1.22 1.10 1r7iA1 PHE 58 H 0.20 0.29 0.14 -0.55 8.34 8.42 1r7iA1 PHE 58 HA 0.02 0.12 0.77 -0.75 4.62 4.79 1r7iA1 PHE 58 HB2 0.03 0.02 -0.16 -0.04 3.15 3.00 1r7iA1 PHE 58 HB3 0.04 -0.01 0.06 -0.04 3.06 3.11 1r7iA1 PHE 58 HD2 0.02 -0.03 -0.21 -0.04 7.28 7.02 1r7iA1 PHE 58 HE2 0.00 -0.02 -0.05 -0.04 7.38 7.27 1r7iA1 PHE 58 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 1r7iA1 GLU 59 H -0.39 0.15 0.12 -0.55 8.60 7.93 1r7iA1 GLU 59 HA 0.05 0.21 1.00 -0.75 4.29 4.79 1r7iA1 GLU 59 HB2 -0.14 -0.00 -0.00 -0.04 2.09 1.90 1r7iA1 GLU 59 HB3 -0.03 0.10 -0.00 -0.04 1.99 2.02 1r7iA1 GLU 59 HG2 -0.00 0.01 -0.03 -0.04 2.34 2.28 1r7iA1 GLU 59 HG3 -0.04 -0.10 -0.17 -0.04 2.34 1.99 1r7iA1 LEU 60 H 0.05 0.31 0.20 -0.55 8.37 8.38 1r7iA1 LEU 60 HA 0.01 0.15 0.63 -0.75 4.35 4.39 1r7iA1 LEU 60 HB2 0.07 -0.03 -0.05 -0.04 1.64 1.59 1r7iA1 LEU 60 HB3 0.02 0.08 -0.07 -0.04 1.64 1.63 1r7iA1 LEU 60 HG 0.27 0.01 -0.33 -0.04 1.64 1.55 1r7iA1 LEU 60 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1r7iA1 LEU 60 HD23 0.10 0.01 -0.03 -0.04 0.89 0.92 1r7iA1 PRO 61 HA 0.04 0.02 0.57 -0.51 4.44 4.56 1r7iA1 PRO 61 HB2 0.00 0.06 0.09 -0.04 2.28 2.40 1r7iA1 PRO 61 HB3 0.02 0.03 0.05 -0.04 2.02 2.07 1r7iA1 PRO 61 HG2 -0.00 0.06 0.10 -0.04 2.03 2.14 1r7iA1 PRO 61 HG3 -0.00 0.02 0.06 -0.04 2.03 2.06 1r7iA1 PRO 61 HD2 0.00 0.14 0.19 -0.04 3.68 3.97 1r7iA1 PRO 61 HD3 -0.01 0.11 0.02 -0.04 3.65 3.73 1r7iA1 TYR 62 H 0.14 0.19 0.20 -0.55 8.29 8.27 1r7iA1 TYR 62 HA -0.01 0.21 0.89 -0.75 4.56 4.90 1r7iA1 TYR 62 HB2 -0.00 -0.00 0.05 -0.04 3.06 3.07 1r7iA1 TYR 62 HB3 0.00 -0.03 0.21 -0.04 2.98 3.12 1r7iA1 TYR 62 HD2 -0.00 -0.04 -0.14 -0.04 7.15 6.92 1r7iA1 TYR 62 HE2 -0.01 0.04 -0.07 -0.04 6.85 6.76 1r7iA1 ALA 63 H -0.21 0.74 0.33 -0.55 8.40 8.71 1r7iA1 ALA 63 HA 0.06 0.20 0.92 -0.75 4.34 4.77 1r7iA1 ALA 63 HB3 0.00 -0.02 -0.04 -0.04 1.41 1.31 1r7iA1 VAL 64 H 0.13 0.22 0.10 -0.55 8.24 8.14 1r7iA1 VAL 64 HA -0.05 0.36 0.85 -0.75 4.13 4.52 1r7iA1 VAL 64 HB 0.19 -0.06 -0.00 -0.04 2.12 2.20 1r7iA1 VAL 64 HG13 -0.06 0.01 -0.28 -0.04 0.97 0.60 1r7iA1 VAL 64 HG23 0.09 -0.00 -0.30 -0.04 0.95 0.70 1r7iA1 ALA 65 H -0.03 0.72 0.24 -0.55 8.40 8.78 1r7iA1 ALA 65 HA 0.10 0.03 0.68 -0.75 4.34 4.39 1r7iA1 ALA 65 HB3 0.13 -0.00 0.05 -0.04 1.41 1.54 1r7iA1 SER 66 H 0.10 0.06 0.20 -0.55 8.46 8.27 1r7iA1 SER 66 HA -0.02 0.21 0.85 -0.75 4.49 4.78 1r7iA1 SER 66 HB2 -0.08 0.22 0.01 -0.04 3.95 4.06 1r7iA1 SER 66 HB3 -0.16 -0.04 -0.04 -0.04 3.93 3.65 1r7iA1 ASN 67 H -0.02 0.91 0.23 -0.55 8.53 9.10 1r7iA1 ASN 67 HA -0.02 -0.08 0.13 -0.75 4.76 4.04 1r7iA1 ASN 67 HB2 -0.11 0.31 0.01 -0.04 2.88 3.04 1r7iA1 ASN 67 HB3 -0.09 -0.05 -0.15 -0.04 2.79 2.46 1r7iA1 ASN 67 HD21 0.02 -0.04 -0.08 -0.04 7.03 6.89 1r7iA1 ASN 67 HD22 0.00 0.11 -0.24 -0.04 7.74 7.58 1r7iA1 PHE 68 H 0.25 0.14 -0.50 -0.55 8.34 7.67 1r7iA1 PHE 68 HA 0.16 -0.01 0.35 -0.75 4.62 4.37 1r7iA1 PHE 68 HB2 -0.02 0.18 0.01 -0.04 3.15 3.28 1r7iA1 PHE 68 HB3 -0.01 -0.02 -0.11 -0.04 3.06 2.87 1r7iA1 PHE 68 HD2 -0.17 0.01 -0.18 -0.04 7.28 6.90 1r7iA1 PHE 68 HE2 -0.30 -0.03 -0.26 -0.04 7.38 6.75 1r7iA1 PHE 68 HZ -0.05 -0.06 -0.04 -0.04 7.32 7.13 1r7iA1 GLN 69 H 0.36 0.16 0.15 -0.55 8.47 8.59 1r7iA1 GLN 69 HA 0.11 0.25 0.63 -0.75 4.36 4.60 1r7iA1 GLN 69 HB2 0.05 0.11 -0.22 -0.04 2.15 2.06 1r7iA1 GLN 69 HB3 0.07 -0.15 0.11 -0.04 2.02 2.01 1r7iA1 GLN 69 HG2 0.05 -0.13 -0.38 -0.04 2.40 1.90 1r7iA1 GLN 69 HG3 0.04 0.05 -0.52 -0.04 2.39 1.91 1r7iA1 GLN 69 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.84 1r7iA1 GLN 69 HE22 0.01 -0.00 -0.12 -0.04 7.69 7.53 1r7iA1 ILE 70 H 0.09 0.88 0.18 -0.55 8.25 8.85 1r7iA1 ILE 70 HA 0.15 0.18 0.98 -0.75 4.18 4.74 1r7iA1 ILE 70 HB 0.04 0.10 0.09 -0.04 1.89 2.08 1r7iA1 ILE 70 HG12 0.09 -0.01 -0.22 -0.04 1.49 1.30 1r7iA1 ILE 70 HG13 -0.00 0.01 -0.11 -0.04 1.21 1.07 1r7iA1 ILE 70 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.77 1r7iA1 ILE 70 HD13 0.05 0.03 -0.18 -0.04 0.88 0.74 1r7iA1 ASN 71 H 0.08 0.76 0.40 -0.55 8.53 9.23 1r7iA1 ASN 71 HA 0.03 0.04 0.44 -0.75 4.76 4.53 1r7iA1 ASN 71 HB2 0.02 0.08 -0.06 -0.04 2.88 2.89 1r7iA1 ASN 71 HB3 0.02 -0.00 0.26 -0.04 2.79 3.03 1r7iA1 ASN 71 HD21 0.01 0.14 0.02 -0.04 7.03 7.16 1r7iA1 ASN 71 HD22 0.01 0.01 -0.02 -0.04 7.74 7.69 1r7iA1 GLY 72 H 0.04 0.17 -0.37 -0.55 8.43 7.72 1r7iA1 GLY 72 HA2 0.01 0.02 0.22 -0.51 4.01 3.75 1r7iA1 GLY 72 HA3 0.01 0.07 0.41 -0.51 4.01 4.00 1r7iA1 ARG 73 H 0.03 0.70 -0.42 -0.55 8.46 8.22 1r7iA1 ARG 73 HA 0.02 0.15 1.05 -0.75 4.34 4.81 1r7iA1 ARG 73 HB2 0.02 0.02 0.08 -0.04 1.90 1.98 1r7iA1 ARG 73 HB3 0.02 0.05 0.07 -0.04 1.80 1.90 1r7iA1 ARG 73 HG2 0.01 -0.02 -0.06 -0.04 1.67 1.56 1r7iA1 ARG 73 HG3 0.02 -0.08 -0.33 -0.04 1.67 1.24 1r7iA1 ARG 73 HD2 0.02 0.05 0.03 -0.04 3.22 3.28 1r7iA1 ARG 73 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 1r7iA1 ASP 74 H 0.02 0.20 0.20 -0.55 8.40 8.27 1r7iA1 ASP 74 HA 0.05 0.17 0.65 -0.75 4.63 4.76 1r7iA1 ASP 74 HB2 0.01 0.31 0.08 -0.04 2.71 3.07 1r7iA1 ASP 74 HB3 0.02 -0.15 -0.10 -0.04 2.70 2.42 1r7iA1 VAL 75 H 0.07 0.54 0.17 -0.55 8.24 8.48 1r7iA1 VAL 75 HA 0.01 0.24 0.81 -0.75 4.13 4.44 1r7iA1 VAL 75 HB 0.02 -0.12 -0.23 -0.04 2.12 1.75 1r7iA1 VAL 75 HG13 -0.02 0.05 0.02 -0.04 0.97 0.98 1r7iA1 VAL 75 HG23 0.04 0.01 -0.30 -0.04 0.95 0.66 1r7iA1 LEU 76 H -0.01 0.36 0.13 -0.55 8.37 8.30 1r7iA1 LEU 76 HA -0.02 0.12 0.77 -0.75 4.35 4.47 1r7iA1 LEU 76 HB2 -0.02 0.14 0.05 -0.04 1.64 1.76 1r7iA1 LEU 76 HB3 -0.05 -0.05 -0.04 -0.04 1.64 1.46 1r7iA1 LEU 76 HG -0.03 0.00 -0.17 -0.04 1.64 1.39 1r7iA1 LEU 76 HD13 -0.06 0.00 -0.07 -0.04 0.93 0.76 1r7iA1 LEU 76 HD23 -0.11 -0.00 -0.07 -0.04 0.89 0.66 1r7iA1 VAL 77 H -0.05 0.37 0.14 -0.55 8.24 8.16 1r7iA1 VAL 77 HA -0.12 0.33 1.07 -0.75 4.13 4.66 1r7iA1 VAL 77 HB -0.26 -0.14 0.09 -0.04 2.12 1.78 1r7iA1 VAL 77 HG13 -0.28 0.03 -0.18 -0.04 0.97 0.50 1r7iA1 VAL 77 HG23 -0.40 0.03 -0.28 -0.04 0.95 0.26 1r7iA1 PRO 78 HA -0.27 0.34 0.80 -0.51 4.44 4.80 1r7iA1 PRO 78 HB2 -0.45 -0.01 0.01 -0.04 2.28 1.79 1r7iA1 PRO 78 HB3 -0.14 0.01 0.06 -0.04 2.02 1.90 1r7iA1 PRO 78 HG2 -0.11 -0.00 0.09 -0.04 2.03 1.97 1r7iA1 PRO 78 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 1r7iA1 PRO 78 HD2 -0.09 0.12 0.23 -0.04 3.68 3.89 1r7iA1 PRO 78 HD3 -0.05 0.18 -0.03 -0.04 3.65 3.70 1r7iA1 LEU 79 H -0.38 0.58 0.30 -0.55 8.37 8.32 1r7iA1 LEU 79 HA -0.18 0.20 0.47 -0.75 4.35 4.09 1r7iA1 LEU 79 HB2 -0.11 -0.12 -0.12 -0.04 1.64 1.25 1r7iA1 LEU 79 HB3 -0.11 -0.03 -0.16 -0.04 1.64 1.30 1r7iA1 LEU 79 HG -0.14 0.08 -0.70 -0.04 1.64 0.84 1r7iA1 LEU 79 HD13 -0.06 -0.03 -0.16 -0.04 0.93 0.64 1r7iA1 LEU 79 HD23 -0.15 0.08 -0.15 -0.04 0.89 0.63 1r7iA1 VAL 80 H -0.13 0.41 0.19 -0.55 8.24 8.16 1r7iA1 VAL 80 HA -0.07 0.46 1.06 -0.75 4.13 4.82 1r7iA1 VAL 80 HB -0.06 -0.08 0.13 -0.04 2.12 2.06 1r7iA1 VAL 80 HG13 0.01 0.03 -0.17 -0.04 0.97 0.79 1r7iA1 VAL 80 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.74 1r7iA1 VAL 81 H -0.05 0.48 0.19 -0.55 8.24 8.31 1r7iA1 VAL 81 HA -0.09 0.08 0.55 -0.75 4.13 3.91 1r7iA1 VAL 81 HB -0.09 0.11 -0.26 -0.04 2.12 1.84 1r7iA1 VAL 81 HG13 -0.04 0.01 -0.21 -0.04 0.97 0.69 1r7iA1 VAL 81 HG23 -0.08 -0.07 0.13 -0.04 0.95 0.89 1r7iA1 GLU 82 H -0.05 0.11 0.17 -0.55 8.60 8.29 1r7iA1 GLU 82 HA -0.01 0.23 0.92 -0.75 4.29 4.69 1r7iA1 GLU 82 HB2 0.02 0.03 0.14 -0.04 2.09 2.24 1r7iA1 GLU 82 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 1r7iA1 GLU 82 HG2 -0.00 0.02 -0.26 -0.04 2.34 2.06 1r7iA1 GLU 82 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 1r7iA1 GLU 83 H -0.03 0.00 0.03 -0.55 8.60 8.07 1r7iA1 GLU 83 HA -0.01 0.21 0.72 -0.75 4.29 4.46 1r7iA1 GLU 83 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.07 1r7iA1 GLU 83 HB3 -0.02 -0.04 0.12 -0.04 1.99 2.01 1r7iA1 GLU 83 HG2 -0.00 0.23 -0.14 -0.04 2.34 2.39 1r7iA1 GLU 83 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.35 1r7iA1 PRO 84 HA 0.00 0.05 0.53 -0.51 4.44 4.52 1r7iA1 PRO 84 HB2 0.00 0.01 0.06 -0.04 2.28 2.31 1r7iA1 PRO 84 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 1r7iA1 PRO 84 HG2 0.00 0.03 0.03 -0.04 2.03 2.05 1r7iA1 PRO 84 HG3 0.00 0.07 0.08 -0.04 2.03 2.13 1r7iA1 PRO 84 HD2 0.00 0.07 0.25 -0.04 3.68 3.96 1r7iA1 PRO 84 HD3 -0.00 0.25 0.25 -0.04 3.65 4.11 1r7iA1 SER 85 H 0.01 0.14 0.11 -0.55 8.46 8.17 1r7iA1 SER 85 HA 0.02 -0.01 0.37 -0.75 4.49 4.11 1r7iA1 SER 85 HB2 0.01 0.31 0.30 -0.04 3.95 4.54 1r7iA1 SER 85 HB3 0.02 -0.01 0.05 -0.04 3.93 3.94 1r7iA1 ILE 86 H 0.01 0.36 -0.64 -0.55 8.25 7.43 1r7iA1 ILE 86 HA 0.02 0.09 0.29 -0.75 4.18 3.84 1r7iA1 ILE 86 HB -0.00 -0.04 0.03 -0.04 1.89 1.83 1r7iA1 ILE 86 HG12 0.00 -0.01 -0.05 -0.04 1.49 1.39 1r7iA1 ILE 86 HG13 -0.00 0.10 -0.13 -0.04 1.21 1.14 1r7iA1 ILE 86 HG23 -0.00 0.05 -0.23 -0.04 0.93 0.70 1r7iA1 ILE 86 HD13 -0.02 0.04 0.02 -0.04 0.88 0.88 1r7iA1 VAL 87 H 0.02 0.14 -0.13 -0.55 8.24 7.71 1r7iA1 VAL 87 HA 0.05 0.13 0.31 -0.75 4.13 3.86 1r7iA1 VAL 87 HB 0.03 -0.06 -0.01 -0.04 2.12 2.04 1r7iA1 VAL 87 HG13 0.07 0.01 -0.22 -0.04 0.97 0.79 1r7iA1 VAL 87 HG23 -0.00 0.03 -0.09 -0.04 0.95 0.84 1r7iA1 ALA 88 H 0.04 0.01 -0.32 -0.55 8.40 7.59 1r7iA1 ALA 88 HA 0.07 0.08 0.44 -0.75 4.34 4.18 1r7iA1 ALA 88 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 1r7iA1 ALA 89 H 0.06 0.70 -0.04 -0.55 8.40 8.58 1r7iA1 ALA 89 HA 0.14 -0.00 0.40 -0.75 4.34 4.13 1r7iA1 ALA 89 HB3 0.06 0.02 0.06 -0.04 1.41 1.51 1r7iA1 ALA 90 H 0.10 0.54 -0.19 -0.55 8.40 8.30 1r7iA1 ALA 90 HA 0.17 0.01 0.27 -0.75 4.34 4.03 1r7iA1 ALA 90 HB3 0.22 0.03 0.05 -0.04 1.41 1.66 1r7iA1 SER 91 H 0.14 0.46 -0.15 -0.55 8.46 8.35 1r7iA1 SER 91 HA 0.04 0.24 0.51 -0.75 4.49 4.53 1r7iA1 SER 91 HB2 0.10 0.08 0.22 -0.04 3.95 4.32 1r7iA1 SER 91 HB3 0.08 -0.03 0.08 -0.04 3.93 4.01 1r7iA1 TYR 92 H 0.18 0.59 -0.08 -0.55 8.29 8.42 1r7iA1 TYR 92 HA -0.02 0.02 0.48 -0.75 4.56 4.29 1r7iA1 TYR 92 HB2 0.00 -0.01 0.10 -0.04 3.06 3.12 1r7iA1 TYR 92 HB3 0.00 0.07 0.15 -0.04 2.98 3.17 1r7iA1 TYR 92 HD2 -0.01 -0.01 0.02 -0.04 7.15 7.11 1r7iA1 TYR 92 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.77 1r7iA1 MET 93 H -0.00 0.63 -0.08 -0.55 8.47 8.47 1r7iA1 MET 93 HA -0.33 0.01 0.47 -0.75 4.52 3.92 1r7iA1 MET 93 HB2 0.04 0.08 0.08 -0.04 2.15 2.31 1r7iA1 MET 93 HB3 -0.02 -0.07 0.04 -0.04 2.03 1.94 1r7iA1 MET 93 HG2 0.00 0.30 0.14 -0.04 2.63 3.03 1r7iA1 MET 93 HG3 0.01 0.01 0.07 -0.04 2.56 2.61 1r7iA1 MET 93 HE3 -0.36 0.00 -0.10 -0.04 2.10 1.60 1r7iA1 ALA 94 H -0.18 0.50 -0.28 -0.55 8.40 7.89 1r7iA1 ALA 94 HA -0.10 -0.02 0.39 -0.75 4.34 3.86 1r7iA1 ALA 94 HB3 -0.97 0.06 -0.01 -0.04 1.41 0.45 1r7iA1 LYS 95 H -0.13 0.44 -0.32 -0.55 8.42 7.86 1r7iA1 LYS 95 HA -0.08 0.02 0.40 -0.75 4.32 3.91 1r7iA1 LYS 95 HB2 0.01 0.09 0.14 -0.04 1.87 2.07 1r7iA1 LYS 95 HB3 -0.00 0.21 0.20 -0.04 1.79 2.16 1r7iA1 LYS 95 HG2 0.00 -0.03 -0.15 -0.04 1.46 1.25 1r7iA1 LYS 95 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.42 1r7iA1 LYS 95 HD2 0.09 0.00 0.00 -0.04 1.69 1.74 1r7iA1 LYS 95 HD3 0.18 0.01 0.00 -0.04 1.68 1.83 1r7iA1 LYS 95 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.98 1r7iA1 LYS 95 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.96 1r7iA1 LEU 96 H -0.24 0.42 -0.11 -0.55 8.37 7.89 1r7iA1 LEU 96 HA -0.14 -0.00 0.48 -0.75 4.35 3.93 1r7iA1 LEU 96 HB2 -0.26 0.12 0.12 -0.04 1.64 1.57 1r7iA1 LEU 96 HB3 -0.19 -0.10 0.06 -0.04 1.64 1.37 1r7iA1 LEU 96 HG -0.63 0.18 0.08 -0.04 1.64 1.23 1r7iA1 LEU 96 HD13 -0.42 -0.02 -0.05 -0.04 0.93 0.39 1r7iA1 LEU 96 HD23 -0.12 -0.02 0.03 -0.04 0.89 0.74 1r7iA1 ALA 97 H -0.23 0.46 -0.40 -0.55 8.40 7.68 1r7iA1 ALA 97 HA -0.27 0.07 0.46 -0.75 4.34 3.85 1r7iA1 ALA 97 HB3 -0.67 0.05 0.07 -0.04 1.41 0.82 1r7iA1 ARG 98 H -0.16 0.49 -0.17 -0.55 8.46 8.07 1r7iA1 ARG 98 HA -0.10 -0.02 0.35 -0.75 4.34 3.82 1r7iA1 ARG 98 HB2 -0.07 0.07 0.09 -0.04 1.90 1.95 1r7iA1 ARG 98 HB3 -0.05 -0.06 0.01 -0.04 1.80 1.66 1r7iA1 ARG 98 HG2 -0.04 0.00 0.03 -0.04 1.67 1.61 1r7iA1 ARG 98 HG3 -0.09 0.27 0.14 -0.04 1.67 1.95 1r7iA1 ARG 98 HD2 -0.04 0.00 0.02 -0.04 3.22 3.16 1r7iA1 ARG 98 HD3 -0.04 -0.02 0.06 -0.04 3.22 3.18 1r7iA1 ALA 99 H -0.10 0.34 -0.25 -0.55 8.40 7.85 1r7iA1 ALA 99 HA -0.05 0.02 0.42 -0.75 4.34 3.97 1r7iA1 ALA 99 HB3 -0.07 0.03 0.12 -0.04 1.41 1.45 1r7iA1 ASN 100 H -0.12 0.39 -0.35 -0.55 8.53 7.91 1r7iA1 ASN 100 HA -0.06 0.14 0.90 -0.75 4.76 4.98 1r7iA1 ASN 100 HB2 -0.12 0.16 0.17 -0.04 2.88 3.05 1r7iA1 ASN 100 HB3 -0.09 -0.10 0.13 -0.04 2.79 2.70 1r7iA1 ASN 100 HD21 -0.14 -0.26 0.11 -0.04 7.03 6.70 1r7iA1 ASN 100 HD22 -0.14 0.43 0.25 -0.04 7.74 8.23 1r7iA1 GLY 101 H -0.07 0.47 -0.24 -0.55 8.43 8.04 1r7iA1 GLY 101 HA2 -0.04 -0.03 0.28 -0.51 4.01 3.72 1r7iA1 GLY 101 HA3 -0.04 0.12 0.78 -0.51 4.01 4.36 1r7iA1 GLY 102 H -0.15 0.58 0.06 -0.55 8.43 8.38 1r7iA1 GLY 102 HA2 -0.25 -0.08 -0.06 -0.51 4.01 3.11 1r7iA1 GLY 102 HA3 -0.04 0.03 0.44 -0.51 4.01 3.92 1r7iA1 PHE 103 H 0.24 0.67 0.38 -0.55 8.34 9.08 1r7iA1 PHE 103 HA 0.00 0.33 1.05 -0.75 4.62 5.25 1r7iA1 PHE 103 HB2 0.06 0.01 0.20 -0.04 3.15 3.38 1r7iA1 PHE 103 HB3 0.03 -0.04 0.06 -0.04 3.06 3.08 1r7iA1 PHE 103 HD2 0.05 0.04 0.01 -0.04 7.28 7.34 1r7iA1 PHE 103 HE2 -0.17 -0.05 -0.07 -0.04 7.38 7.05 1r7iA1 PHE 103 HZ -0.08 -0.05 -0.15 -0.04 7.32 7.00 1r7iA1 THR 104 H 0.10 0.46 0.33 -0.55 8.28 8.62 1r7iA1 THR 104 HA 0.05 0.06 0.95 -0.75 4.39 4.70 1r7iA1 THR 104 HB 0.02 -0.05 0.16 -0.04 4.32 4.41 1r7iA1 THR 104 HG23 0.01 0.00 -0.07 -0.04 1.22 1.12 1r7iA1 THR 105 H 0.04 0.15 0.23 -0.55 8.28 8.15 1r7iA1 THR 105 HA 0.02 0.33 1.16 -0.75 4.39 5.14 1r7iA1 THR 105 HB -0.01 0.07 0.27 -0.04 4.32 4.62 1r7iA1 THR 105 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.04 1r7iA1 SER 106 H -0.01 0.57 0.45 -0.55 8.46 8.92 1r7iA1 SER 106 HA -0.01 0.07 0.47 -0.75 4.49 4.27 1r7iA1 SER 106 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.03 1r7iA1 SER 106 HB3 -0.01 0.14 -0.17 -0.04 3.93 3.85 1r7iA1 SER 107 H -0.02 0.31 0.23 -0.55 8.46 8.43 1r7iA1 SER 107 HA -0.03 0.10 0.66 -0.75 4.49 4.46 1r7iA1 SER 107 HB2 -0.04 0.17 0.20 -0.04 3.95 4.24 1r7iA1 SER 107 HB3 -0.03 -0.04 -0.02 -0.04 3.93 3.80 1r7iA1 SER 108 H -0.04 0.52 0.25 -0.55 8.46 8.64 1r7iA1 SER 108 HA -0.02 0.07 0.65 -0.75 4.49 4.43 1r7iA1 SER 108 HB2 -0.03 -0.02 0.24 -0.04 3.95 4.10 1r7iA1 SER 108 HB3 -0.03 -0.05 0.10 -0.04 3.93 3.92 1r7iA1 ALA 109 H -0.02 0.07 0.19 -0.55 8.40 8.09 1r7iA1 ALA 109 HA -0.02 0.11 0.49 -0.75 4.34 4.16 1r7iA1 ALA 109 HB3 -0.02 0.01 0.08 -0.04 1.41 1.43 1r7iA1 PRO 110 HA -0.04 0.14 0.42 -0.51 4.44 4.45 1r7iA1 PRO 110 HB2 -0.03 -0.06 0.15 -0.04 2.28 2.30 1r7iA1 PRO 110 HB3 -0.03 0.07 0.14 -0.04 2.02 2.16 1r7iA1 PRO 110 HG2 -0.02 -0.18 0.16 -0.04 2.03 1.95 1r7iA1 PRO 110 HG3 -0.02 0.06 0.19 -0.04 2.03 2.22 1r7iA1 PRO 110 HD2 -0.02 0.09 0.22 -0.04 3.68 3.93 1r7iA1 PRO 110 HD3 -0.02 0.14 0.21 -0.04 3.65 3.94 1r7iA1 LEU 111 H -0.06 0.60 0.22 -0.55 8.37 8.59 1r7iA1 LEU 111 HA -0.06 0.24 0.74 -0.75 4.35 4.51 1r7iA1 LEU 111 HB2 -0.09 0.13 -0.05 -0.04 1.64 1.59 1r7iA1 LEU 111 HB3 -0.09 -0.08 -0.18 -0.04 1.64 1.25 1r7iA1 LEU 111 HG -0.04 0.05 -0.28 -0.04 1.64 1.33 1r7iA1 LEU 111 HD13 -0.03 0.01 -0.05 -0.04 0.93 0.82 1r7iA1 LEU 111 HD23 -0.03 -0.01 -0.32 -0.04 0.89 0.48 1r7iA1 MET 112 H -0.08 0.63 0.33 -0.55 8.47 8.79 1r7iA1 MET 112 HA -0.15 0.12 0.85 -0.75 4.52 4.59 1r7iA1 MET 112 HB2 -0.05 -0.04 0.01 -0.04 2.15 2.03 1r7iA1 MET 112 HB3 -0.04 -0.00 0.02 -0.04 2.03 1.97 1r7iA1 MET 112 HG2 -0.06 -0.01 -0.44 -0.04 2.63 2.08 1r7iA1 MET 112 HG3 -0.04 0.01 -0.04 -0.04 2.56 2.46 1r7iA1 MET 112 HE3 -0.03 -0.04 -0.01 -0.04 2.10 1.98 1r7iA1 HIS 113 H -0.04 0.17 0.16 -0.55 8.41 8.15 1r7iA1 HIS 113 HA -0.05 0.38 0.88 -0.75 4.63 5.09 1r7iA1 HIS 113 HB2 -0.20 -0.14 -0.05 -0.04 3.26 2.82 1r7iA1 HIS 113 HB3 -0.37 0.04 -0.10 -0.04 3.20 2.72 1r7iA1 HIS 113 HD2 -0.05 0.07 -0.02 -0.04 6.97 6.93 1r7iA1 HIS 113 HE1 0.12 0.04 -0.12 -0.04 7.75 7.74 1r7iA1 ALA 114 H 0.03 0.48 0.26 -0.55 8.40 8.62 1r7iA1 ALA 114 HA -0.01 0.02 0.56 -0.75 4.34 4.16 1r7iA1 ALA 114 HB3 0.01 -0.02 -0.08 -0.04 1.41 1.29 1r7iA1 GLN 115 H -0.03 0.75 0.11 -0.55 8.47 8.76 1r7iA1 GLN 115 HA 0.07 0.31 0.90 -0.75 4.36 4.89 1r7iA1 GLN 115 HB2 0.00 0.05 0.08 -0.04 2.15 2.24 1r7iA1 GLN 115 HB3 0.08 -0.02 -0.06 -0.04 2.02 1.99 1r7iA1 GLN 115 HG2 -0.31 0.03 -0.13 -0.04 2.40 1.95 1r7iA1 GLN 115 HG3 -0.15 -0.05 -0.14 -0.04 2.39 2.00 1r7iA1 GLN 115 HE21 0.10 0.01 -0.09 -0.04 6.97 6.96 1r7iA1 GLN 115 HE22 0.44 0.02 -0.12 -0.04 7.69 8.00 1r7iA1 VAL 116 H 0.14 0.62 0.21 -0.55 8.24 8.66 1r7iA1 VAL 116 HA 0.04 0.29 0.99 -0.75 4.13 4.69 1r7iA1 VAL 116 HB 0.06 -0.11 0.16 -0.04 2.12 2.19 1r7iA1 VAL 116 HG13 0.03 0.01 -0.09 -0.04 0.97 0.88 1r7iA1 VAL 116 HG23 0.04 0.01 -0.24 -0.04 0.95 0.73 1r7iA1 GLN 117 H 0.04 0.53 0.16 -0.55 8.47 8.65 1r7iA1 GLN 117 HA 0.07 0.18 0.84 -0.75 4.36 4.69 1r7iA1 GLN 117 HB2 0.04 0.00 0.09 -0.04 2.15 2.23 1r7iA1 GLN 117 HB3 0.02 -0.28 0.27 -0.04 2.02 1.99 1r7iA1 GLN 117 HG2 0.03 0.08 -0.23 -0.04 2.40 2.24 1r7iA1 GLN 117 HG3 0.03 0.04 -0.02 -0.04 2.39 2.40 1r7iA1 GLN 117 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.86 1r7iA1 GLN 117 HE22 -0.01 0.06 -0.10 -0.04 7.69 7.60 1r7iA1 ILE 118 H 0.05 0.92 0.48 -0.55 8.25 9.15 1r7iA1 ILE 118 HA 0.02 0.23 0.91 -0.75 4.18 4.59 1r7iA1 ILE 118 HB 0.03 -0.06 0.06 -0.04 1.89 1.88 1r7iA1 ILE 118 HG12 0.02 0.03 -0.36 -0.04 1.49 1.14 1r7iA1 ILE 118 HG13 0.04 0.06 -0.40 -0.04 1.21 0.87 1r7iA1 ILE 118 HG23 0.02 -0.00 -0.29 -0.04 0.93 0.61 1r7iA1 ILE 118 HD13 0.02 -0.01 -0.22 -0.04 0.88 0.63 1r7iA1 VAL 119 H 0.02 0.64 0.25 -0.55 8.24 8.60 1r7iA1 VAL 119 HA 0.02 0.26 0.96 -0.75 4.13 4.63 1r7iA1 VAL 119 HB 0.01 -0.01 0.20 -0.04 2.12 2.28 1r7iA1 VAL 119 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.75 1r7iA1 VAL 119 HG23 0.01 0.06 -0.10 -0.04 0.95 0.88 1r7iA1 GLY 120 H 0.01 0.22 0.20 -0.55 8.43 8.32 1r7iA1 GLY 120 HA2 0.01 0.04 0.36 -0.51 4.01 3.91 1r7iA1 GLY 120 HA3 0.01 0.06 0.51 -0.51 4.01 4.08 1r7iA1 ILE 121 H 0.01 0.25 -0.01 -0.55 8.25 7.95 1r7iA1 ILE 121 HA 0.01 0.24 0.77 -0.75 4.18 4.45 1r7iA1 ILE 121 HB 0.01 -0.22 -0.21 -0.04 1.89 1.43 1r7iA1 ILE 121 HG12 0.02 -0.01 -0.39 -0.04 1.49 1.06 1r7iA1 ILE 121 HG13 0.02 0.02 -0.09 -0.04 1.21 1.11 1r7iA1 ILE 121 HG23 0.01 0.06 -0.34 -0.04 0.93 0.61 1r7iA1 ILE 121 HD13 0.02 -0.02 -0.25 -0.04 0.88 0.59 1r7iA1 GLN 122 H 0.01 0.22 0.11 -0.55 8.47 8.26 1r7iA1 GLN 122 HA 0.01 0.22 0.86 -0.75 4.36 4.70 1r7iA1 GLN 122 HB2 0.00 0.02 0.08 -0.04 2.15 2.21 1r7iA1 GLN 122 HB3 0.00 0.01 0.16 -0.04 2.02 2.16 1r7iA1 GLN 122 HG2 0.01 0.04 -0.01 -0.04 2.40 2.39 1r7iA1 GLN 122 HG3 0.01 -0.04 -0.14 -0.04 2.39 2.17 1r7iA1 GLN 122 HE21 0.00 0.00 -0.01 -0.04 6.97 6.93 1r7iA1 GLN 122 HE22 0.00 0.01 -0.04 -0.04 7.69 7.63 1r7iA1 ASP 123 H 0.01 0.06 -0.22 -0.55 8.40 7.70 1r7iA1 ASP 123 HA 0.00 0.23 0.90 -0.75 4.63 5.01 1r7iA1 ASP 123 HB2 -0.00 -0.09 0.14 -0.04 2.71 2.72 1r7iA1 ASP 123 HB3 0.00 0.09 -0.10 -0.04 2.70 2.65 1r7iA1 PRO 124 HA 0.00 0.10 0.32 -0.51 4.44 4.35 1r7iA1 PRO 124 HB2 0.01 0.04 -0.20 -0.04 2.28 2.09 1r7iA1 PRO 124 HB3 0.02 0.10 -0.18 -0.04 2.02 1.92 1r7iA1 PRO 124 HG2 0.00 -0.09 0.01 -0.04 2.03 1.91 1r7iA1 PRO 124 HG3 0.02 0.15 -0.04 -0.04 2.03 2.12 1r7iA1 PRO 124 HD2 0.01 0.30 -0.32 -0.04 3.68 3.62 1r7iA1 PRO 124 HD3 0.01 0.26 -0.33 -0.04 3.65 3.55 1r7iA1 LEU 125 H -0.01 0.19 -0.15 -0.55 8.37 7.85 1r7iA1 LEU 125 HA -0.03 0.08 0.35 -0.75 4.35 4.00 1r7iA1 LEU 125 HB2 -0.01 0.00 0.03 -0.04 1.64 1.61 1r7iA1 LEU 125 HB3 -0.02 0.06 0.00 -0.04 1.64 1.64 1r7iA1 LEU 125 HG -0.01 -0.06 0.02 -0.04 1.64 1.54 1r7iA1 LEU 125 HD13 -0.01 0.02 0.00 -0.04 0.93 0.90 1r7iA1 LEU 125 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.79 1r7iA1 ASN 126 H -0.01 0.09 -0.33 -0.55 8.53 7.73 1r7iA1 ASN 126 HA -0.01 0.08 0.47 -0.75 4.76 4.54 1r7iA1 ASN 126 HB2 -0.01 -0.03 0.06 -0.04 2.88 2.86 1r7iA1 ASN 126 HB3 -0.01 0.09 0.10 -0.04 2.79 2.94 1r7iA1 ASN 126 HD21 -0.00 0.02 -0.06 -0.04 7.03 6.95 1r7iA1 ASN 126 HD22 -0.00 0.03 -0.06 -0.04 7.74 7.66 1r7iA1 ALA 127 H -0.01 0.64 -0.02 -0.55 8.40 8.47 1r7iA1 ALA 127 HA -0.01 0.09 0.40 -0.75 4.34 4.07 1r7iA1 ALA 127 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1r7iA1 ARG 128 H -0.02 0.50 -0.40 -0.55 8.46 7.99 1r7iA1 ARG 128 HA -0.03 -0.02 0.31 -0.75 4.34 3.85 1r7iA1 ARG 128 HB2 -0.04 -0.02 -0.02 -0.04 1.90 1.78 1r7iA1 ARG 128 HB3 -0.04 0.23 0.10 -0.04 1.80 2.05 1r7iA1 ARG 128 HG2 -0.06 0.01 -0.27 -0.04 1.67 1.31 1r7iA1 ARG 128 HG3 -0.08 -0.09 -0.07 -0.04 1.67 1.39 1r7iA1 ARG 128 HD2 -0.11 -0.07 -0.29 -0.04 3.22 2.71 1r7iA1 ARG 128 HD3 -0.08 -0.01 -0.07 -0.04 3.22 3.02 1r7iA1 LEU 129 H -0.02 0.37 -0.19 -0.55 8.37 7.98 1r7iA1 LEU 129 HA -0.03 0.01 0.45 -0.75 4.35 4.03 1r7iA1 LEU 129 HB2 -0.02 0.16 0.15 -0.04 1.64 1.89 1r7iA1 LEU 129 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.57 1r7iA1 LEU 129 HG -0.02 0.06 0.07 -0.04 1.64 1.71 1r7iA1 LEU 129 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1r7iA1 LEU 129 HD23 -0.03 -0.03 -0.03 -0.04 0.89 0.76 1r7iA1 SER 130 H -0.01 0.42 -0.26 -0.55 8.46 8.06 1r7iA1 SER 130 HA -0.01 0.01 0.42 -0.75 4.49 4.15 1r7iA1 SER 130 HB2 -0.01 0.16 0.09 -0.04 3.95 4.15 1r7iA1 SER 130 HB3 -0.00 0.00 0.02 -0.04 3.93 3.90 1r7iA1 LEU 131 H -0.01 0.47 -0.22 -0.55 8.37 8.07 1r7iA1 LEU 131 HA -0.00 0.02 0.35 -0.75 4.35 3.97 1r7iA1 LEU 131 HB2 -0.02 0.15 0.11 -0.04 1.64 1.84 1r7iA1 LEU 131 HB3 -0.01 -0.07 -0.11 -0.04 1.64 1.41 1r7iA1 LEU 131 HG -0.00 0.14 -0.06 -0.04 1.64 1.68 1r7iA1 LEU 131 HD13 -0.00 -0.02 -0.13 -0.04 0.93 0.74 1r7iA1 LEU 131 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1r7iA1 LEU 132 H -0.02 0.57 -0.06 -0.55 8.37 8.31 1r7iA1 LEU 132 HA -0.02 -0.02 0.38 -0.75 4.35 3.94 1r7iA1 LEU 132 HB2 -0.03 0.09 0.14 -0.04 1.64 1.80 1r7iA1 LEU 132 HB3 -0.02 -0.03 0.05 -0.04 1.64 1.59 1r7iA1 LEU 132 HG -0.05 0.15 0.05 -0.04 1.64 1.76 1r7iA1 LEU 132 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 1r7iA1 LEU 132 HD23 -0.04 -0.04 0.01 -0.04 0.89 0.77 1r7iA1 ARG 133 H -0.01 0.53 -0.41 -0.55 8.46 8.01 1r7iA1 ARG 133 HA -0.01 -0.02 0.40 -0.75 4.34 3.96 1r7iA1 ARG 133 HB2 -0.01 0.24 0.22 -0.04 1.90 2.31 1r7iA1 ARG 133 HB3 -0.01 0.07 0.08 -0.04 1.80 1.90 1r7iA1 ARG 133 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.64 1r7iA1 ARG 133 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.61 1r7iA1 ARG 133 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.14 1r7iA1 ARG 133 HD3 -0.00 0.02 -0.14 -0.04 3.22 3.06 1r7iA1 ARG 134 H -0.01 0.47 -0.24 -0.55 8.46 8.14 1r7iA1 ARG 134 HA -0.00 0.11 0.83 -0.75 4.34 4.52 1r7iA1 ARG 134 HB2 -0.00 0.12 0.11 -0.04 1.90 2.09 1r7iA1 ARG 134 HB3 -0.00 -0.14 0.18 -0.04 1.80 1.79 1r7iA1 ARG 134 HG2 -0.00 -0.02 -0.05 -0.04 1.67 1.55 1r7iA1 ARG 134 HG3 -0.00 0.02 -0.15 -0.04 1.67 1.49 1r7iA1 ARG 134 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1r7iA1 ARG 134 HD3 -0.00 0.07 -0.01 -0.04 3.22 3.24 1r7iA1 LYS 135 H -0.00 0.51 -0.49 -0.55 8.42 7.88 1r7iA1 LYS 135 HA 0.00 0.02 0.32 -0.75 4.32 3.91 1r7iA1 LYS 135 HB2 -0.01 0.03 0.17 -0.04 1.87 2.03 1r7iA1 LYS 135 HB3 -0.00 0.10 0.14 -0.04 1.79 1.99 1r7iA1 LYS 135 HG2 0.00 -0.04 -0.40 -0.04 1.46 0.98 1r7iA1 LYS 135 HG3 0.00 -0.08 0.02 -0.04 1.46 1.36 1r7iA1 LYS 135 HD2 -0.00 0.04 0.02 -0.04 1.69 1.70 1r7iA1 LYS 135 HD3 0.00 -0.06 0.03 -0.04 1.68 1.62 1r7iA1 LYS 135 HE2 -0.01 0.12 0.14 -0.04 2.99 3.20 1r7iA1 LYS 135 HE3 -0.01 0.07 0.11 -0.04 2.99 3.11 1r7iA1 ASP 136 H -0.00 0.23 -0.27 -0.55 8.40 7.81 1r7iA1 ASP 136 HA 0.00 0.08 0.44 -0.75 4.63 4.40 1r7iA1 ASP 136 HB2 -0.00 0.04 -0.01 -0.04 2.71 2.70 1r7iA1 ASP 136 HB3 0.00 0.02 0.00 -0.04 2.70 2.69 1r7iA1 GLU 137 H 0.00 0.37 -0.24 -0.55 8.60 8.18 1r7iA1 GLU 137 HA 0.00 0.08 0.54 -0.75 4.29 4.16 1r7iA1 GLU 137 HB2 0.00 -0.02 0.09 -0.04 2.09 2.12 1r7iA1 GLU 137 HB3 0.00 0.19 0.16 -0.04 1.99 2.30 1r7iA1 GLU 137 HG2 0.00 -0.02 -0.13 -0.04 2.34 2.16 1r7iA1 GLU 137 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 1r7iA1 ILE 138 H 0.00 0.45 -0.17 -0.55 8.25 7.98 1r7iA1 ILE 138 HA 0.01 0.05 0.43 -0.75 4.18 3.91 1r7iA1 ILE 138 HB 0.01 0.15 0.07 -0.04 1.89 2.07 1r7iA1 ILE 138 HG12 0.01 -0.05 -0.08 -0.04 1.49 1.33 1r7iA1 ILE 138 HG13 0.00 0.23 -0.03 -0.04 1.21 1.37 1r7iA1 ILE 138 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.77 1r7iA1 ILE 138 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 1r7iA1 ILE 139 H 0.01 0.57 -0.07 -0.55 8.25 8.21 1r7iA1 ILE 139 HA 0.01 -0.02 0.32 -0.75 4.18 3.73 1r7iA1 ILE 139 HB 0.00 0.04 0.07 -0.04 1.89 1.97 1r7iA1 ILE 139 HG12 0.01 -0.11 -0.16 -0.04 1.49 1.20 1r7iA1 ILE 139 HG13 0.01 0.42 0.07 -0.04 1.21 1.67 1r7iA1 ILE 139 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.66 1r7iA1 ILE 139 HD13 0.01 -0.03 -0.22 -0.04 0.88 0.59 1r7iA1 GLU 140 H 0.00 0.33 -0.49 -0.55 8.60 7.90 1r7iA1 GLU 140 HA 0.00 0.08 0.46 -0.75 4.29 4.08 1r7iA1 GLU 140 HB2 0.00 0.12 0.11 -0.04 2.09 2.28 1r7iA1 GLU 140 HB3 0.00 -0.03 -0.07 -0.04 1.99 1.85 1r7iA1 GLU 140 HG2 0.00 -0.02 0.00 -0.04 2.34 2.28 1r7iA1 GLU 140 HG3 0.00 0.05 0.02 -0.04 2.34 2.36 1r7iA1 LEU 141 H 0.00 0.37 -0.23 -0.55 8.37 7.97 1r7iA1 LEU 141 HA 0.00 0.05 0.45 -0.75 4.35 4.10 1r7iA1 LEU 141 HB2 0.00 0.06 0.14 -0.04 1.64 1.81 1r7iA1 LEU 141 HB3 0.01 0.09 0.19 -0.04 1.64 1.88 1r7iA1 LEU 141 HG 0.00 -0.04 -0.30 -0.04 1.64 1.25 1r7iA1 LEU 141 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 1r7iA1 LEU 141 HD23 0.01 0.04 0.04 -0.04 0.89 0.93 1r7iA1 ALA 142 H 0.01 0.50 -0.16 -0.55 8.40 8.19 1r7iA1 ALA 142 HA 0.00 0.02 0.40 -0.75 4.34 4.00 1r7iA1 ALA 142 HB3 0.01 0.03 0.06 -0.04 1.41 1.46 1r7iA1 ASN 143 H 0.00 0.42 -0.33 -0.55 8.53 8.08 1r7iA1 ASN 143 HA 0.00 -0.03 0.43 -0.75 4.76 4.40 1r7iA1 ASN 143 HB2 0.00 0.11 0.18 -0.04 2.88 3.13 1r7iA1 ASN 143 HB3 0.00 -0.03 0.17 -0.04 2.79 2.89 1r7iA1 ASN 143 HD21 0.00 0.38 0.09 -0.04 7.03 7.45 1r7iA1 ASN 143 HD22 0.00 -0.04 -0.00 -0.04 7.74 7.65 1r7iA1 ARG 144 H 0.00 0.34 -0.76 -0.55 8.46 7.49 1r7iA1 ARG 144 HA 0.00 0.13 0.82 -0.75 4.34 4.54 1r7iA1 ARG 144 HB2 0.00 0.14 0.11 -0.04 1.90 2.12 1r7iA1 ARG 144 HB3 0.00 -0.08 0.05 -0.04 1.80 1.73 1r7iA1 ARG 144 HG2 0.00 -0.05 -0.08 -0.04 1.67 1.50 1r7iA1 ARG 144 HG3 0.00 0.50 0.00 -0.04 1.67 2.13 1r7iA1 ARG 144 HD2 0.00 -0.04 0.01 -0.04 3.22 3.15 1r7iA1 ARG 144 HD3 0.00 -0.06 -0.02 -0.04 3.22 3.10 1r7iA1 LYS 145 H 0.00 0.32 0.06 -0.55 8.42 8.25 1r7iA1 LYS 145 HA 0.00 0.04 0.38 -0.75 4.32 3.98 1r7iA1 LYS 145 HB2 0.00 0.04 0.17 -0.04 1.87 2.04 1r7iA1 LYS 145 HB3 0.00 0.09 0.09 -0.04 1.79 1.93 1r7iA1 LYS 145 HG2 0.00 -0.03 -0.17 -0.04 1.46 1.22 1r7iA1 LYS 145 HG3 -0.00 -0.05 0.03 -0.04 1.46 1.40 1r7iA1 LYS 145 HD2 0.00 0.01 0.08 -0.04 1.69 1.74 1r7iA1 LYS 145 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 1r7iA1 LYS 145 HE2 -0.00 -0.05 0.03 -0.04 2.99 2.93 1r7iA1 LYS 145 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1r7iA1 ASP 146 H -0.00 0.16 -0.84 -0.55 8.40 7.17 1r7iA1 ASP 146 HA -0.00 0.11 0.66 -0.75 4.63 4.65 1r7iA1 ASP 146 HB2 -0.00 0.08 -0.21 -0.04 2.71 2.54 1r7iA1 ASP 146 HB3 -0.00 0.00 0.11 -0.04 2.70 2.77 1r7iA1 GLN 147 H -0.00 0.28 0.01 -0.55 8.47 8.21 1r7iA1 GLN 147 HA -0.00 0.23 0.54 -0.75 4.36 4.37 1r7iA1 GLN 147 HB2 -0.00 -0.04 0.10 -0.04 2.15 2.17 1r7iA1 GLN 147 HB3 -0.00 0.01 0.06 -0.04 2.02 2.05 1r7iA1 GLN 147 HG2 -0.00 0.07 0.12 -0.04 2.40 2.55 1r7iA1 GLN 147 HG3 -0.00 0.02 0.10 -0.04 2.39 2.46 1r7iA1 GLN 147 HE21 -0.00 -0.02 0.05 -0.04 6.97 6.96 1r7iA1 GLN 147 HE22 -0.00 0.02 0.13 -0.04 7.69 7.81 1r7iA1 LEU 148 H -0.00 0.09 -0.09 -0.55 8.37 7.83 1r7iA1 LEU 148 HA -0.00 0.13 0.43 -0.75 4.35 4.16 1r7iA1 LEU 148 HB2 -0.00 0.05 0.08 -0.04 1.64 1.73 1r7iA1 LEU 148 HB3 -0.00 -0.06 0.06 -0.04 1.64 1.60 1r7iA1 LEU 148 HG -0.00 -0.01 -0.23 -0.04 1.64 1.36 1r7iA1 LEU 148 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 1r7iA1 LEU 148 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.83 1r7iA1 LEU 149 H -0.00 0.08 -0.30 -0.55 8.37 7.60 1r7iA1 LEU 149 HA -0.00 0.03 0.29 -0.75 4.35 3.91 1r7iA1 LEU 149 HB2 -0.01 -0.07 0.03 -0.04 1.64 1.56 1r7iA1 LEU 149 HB3 -0.00 0.22 0.02 -0.04 1.64 1.84 1r7iA1 LEU 149 HG -0.01 0.00 -0.40 -0.04 1.64 1.20 1r7iA1 LEU 149 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 1r7iA1 LEU 149 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 1r7iA1 ASN 150 H -0.00 0.26 -0.33 -0.55 8.53 7.91 1r7iA1 ASN 150 HA -0.00 0.34 0.42 -0.75 4.76 4.76 1r7iA1 ASN 150 HB2 -0.00 0.06 0.20 -0.04 2.88 3.10 1r7iA1 ASN 150 HB3 -0.00 -0.01 0.06 -0.04 2.79 2.80 1r7iA1 ASN 150 HD21 -0.00 -0.21 0.11 -0.04 7.03 6.89 1r7iA1 ASN 150 HD22 -0.00 0.34 0.16 -0.04 7.74 8.19 1r7iA1 SER 151 H -0.00 0.40 -0.14 -0.55 8.46 8.17 1r7iA1 SER 151 HA -0.00 0.10 0.54 -0.75 4.49 4.37 1r7iA1 SER 151 HB2 -0.00 -0.03 0.12 -0.04 3.95 4.00 1r7iA1 SER 151 HB3 -0.00 -0.02 0.11 -0.04 3.93 3.98 1r7iA1 LEU 152 H -0.00 0.28 -0.46 -0.55 8.37 7.64 1r7iA1 LEU 152 HA -0.00 0.08 0.60 -0.75 4.35 4.27 1r7iA1 LEU 152 HB2 -0.00 0.12 0.12 -0.04 1.64 1.84 1r7iA1 LEU 152 HB3 -0.01 -0.09 0.00 -0.04 1.64 1.51 1r7iA1 LEU 152 HG -0.00 -0.03 0.05 -0.04 1.64 1.61 1r7iA1 LEU 152 HD13 -0.00 0.02 -0.04 -0.04 0.93 0.86 1r7iA1 LEU 152 HD23 -0.00 -0.02 -0.09 -0.04 0.89 0.74 1r7iA1 GLY 153 H -0.00 0.32 -0.40 -0.55 8.43 7.80 1r7iA1 GLY 153 HA2 -0.00 0.06 0.28 -0.51 4.01 3.84 1r7iA1 GLY 153 HA3 -0.01 0.10 0.75 -0.51 4.01 4.34 1r7iA1 GLY 154 H -0.01 0.42 0.12 -0.55 8.43 8.42 1r7iA1 GLY 154 HA2 -0.01 0.15 0.88 -0.51 4.01 4.52 1r7iA1 GLY 154 HA3 -0.01 -0.05 0.24 -0.51 4.01 3.68 1r7iA1 GLY 155 H -0.01 0.55 0.25 -0.55 8.43 8.67 1r7iA1 GLY 155 HA2 -0.00 -0.06 0.29 -0.51 4.01 3.73 1r7iA1 GLY 155 HA3 -0.00 0.30 0.88 -0.51 4.01 4.68 1r7iA1 CYS 156 H -0.00 0.12 0.10 -0.55 8.50 8.17 1r7iA1 CYS 156 HA 0.00 0.11 0.58 -0.75 4.58 4.52 1r7iA1 CYS 156 HB2 0.01 -0.06 0.06 -0.04 2.97 2.93 1r7iA1 CYS 156 HB3 0.01 0.11 0.15 -0.04 2.97 3.19 1r7iA1 ARG 157 H 0.00 0.67 0.47 -0.55 8.46 9.05 1r7iA1 ARG 157 HA 0.00 0.23 0.96 -0.75 4.34 4.78 1r7iA1 ARG 157 HB2 -0.00 -0.04 -0.02 -0.04 1.90 1.80 1r7iA1 ARG 157 HB3 -0.00 -0.02 0.09 -0.04 1.80 1.83 1r7iA1 ARG 157 HG2 -0.00 0.11 -0.47 -0.04 1.67 1.27 1r7iA1 ARG 157 HG3 -0.01 -0.08 -0.05 -0.04 1.67 1.49 1r7iA1 ARG 157 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.07 1r7iA1 ARG 157 HD3 -0.00 0.01 -0.06 -0.04 3.22 3.13 1r7iA1 ASP 158 H 0.02 0.23 0.26 -0.55 8.40 8.36 1r7iA1 ASP 158 HA 0.01 0.09 0.38 -0.75 4.63 4.36 1r7iA1 ASP 158 HB2 0.01 0.21 -0.40 -0.04 2.71 2.49 1r7iA1 ASP 158 HB3 0.03 -0.07 -0.16 -0.04 2.70 2.46 1r7iA1 ILE 159 H 0.02 0.28 0.17 -0.55 8.25 8.17 1r7iA1 ILE 159 HA 0.06 0.33 1.03 -0.75 4.18 4.85 1r7iA1 ILE 159 HB 0.01 -0.02 0.06 -0.04 1.89 1.90 1r7iA1 ILE 159 HG12 0.04 0.04 -0.05 -0.04 1.49 1.48 1r7iA1 ILE 159 HG13 0.02 -0.10 -0.46 -0.04 1.21 0.63 1r7iA1 ILE 159 HG23 0.02 -0.01 -0.23 -0.04 0.93 0.67 1r7iA1 ILE 159 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 1r7iA1 GLU 160 H 0.10 0.57 0.34 -0.55 8.60 9.06 1r7iA1 GLU 160 HA -0.07 0.18 0.89 -0.75 4.29 4.53 1r7iA1 GLU 160 HB2 0.17 -0.04 0.07 -0.04 2.09 2.25 1r7iA1 GLU 160 HB3 -0.11 0.04 -0.01 -0.04 1.99 1.87 1r7iA1 GLU 160 HG2 0.05 0.06 -0.05 -0.04 2.34 2.36 1r7iA1 GLU 160 HG3 0.11 -0.05 -0.20 -0.04 2.34 2.15 1r7iA1 VAL 161 H -0.30 0.26 0.17 -0.55 8.24 7.82 1r7iA1 VAL 161 HA -0.16 0.24 1.10 -0.75 4.13 4.56 1r7iA1 VAL 161 HB -0.13 -0.01 0.06 -0.04 2.12 2.00 1r7iA1 VAL 161 HG13 -0.06 -0.01 -0.17 -0.04 0.97 0.69 1r7iA1 VAL 161 HG23 -0.05 -0.01 -0.24 -0.04 0.95 0.61 1r7iA1 HIS 162 H -0.10 0.89 0.36 -0.55 8.41 9.01 1r7iA1 HIS 162 HA -0.17 0.16 0.94 -0.75 4.63 4.80 1r7iA1 HIS 162 HB2 -0.19 -0.00 0.03 -0.04 3.26 3.06 1r7iA1 HIS 162 HB3 -0.32 0.03 0.06 -0.04 3.20 2.93 1r7iA1 HIS 162 HD2 -0.14 0.02 -0.00 -0.04 6.97 6.80 1r7iA1 HIS 162 HE1 -0.19 -0.03 -0.17 -0.04 7.75 7.32 1r7iA1 THR 163 H -0.23 0.21 0.19 -0.55 8.28 7.90 1r7iA1 THR 163 HA -0.06 0.28 1.17 -0.75 4.39 5.03 1r7iA1 THR 163 HB -0.06 -0.02 -0.09 -0.04 4.32 4.12 1r7iA1 THR 163 HG23 -0.05 -0.01 -0.28 -0.04 1.22 0.84 1r7iA1 PHE 164 H 0.11 0.88 0.23 -0.55 8.34 9.01 1r7iA1 PHE 164 HA 0.00 0.10 0.76 -0.75 4.62 4.72 1r7iA1 PHE 164 HB2 0.00 -0.02 0.15 -0.04 3.15 3.24 1r7iA1 PHE 164 HB3 0.00 0.06 0.02 -0.04 3.06 3.10 1r7iA1 PHE 164 HD2 0.00 0.01 -0.13 -0.04 7.28 7.12 1r7iA1 PHE 164 HE2 -0.01 -0.01 -0.11 -0.04 7.38 7.21 1r7iA1 PHE 164 HZ -0.04 -0.00 -0.09 -0.04 7.32 7.14 1r7iA1 ALA 165 H 0.04 0.16 0.05 -0.55 8.40 8.10 1r7iA1 ALA 165 HA 0.04 0.04 0.55 -0.75 4.34 4.22 1r7iA1 ALA 165 HB3 0.01 0.00 0.07 -0.04 1.41 1.46 1r7iA1 ASP 166 H 0.06 0.12 0.04 -0.55 8.40 8.07 1r7iA1 ASP 166 HA 0.03 0.21 0.89 -0.75 4.63 5.01 1r7iA1 ASP 166 HB2 0.03 -0.03 -0.01 -0.04 2.71 2.65 1r7iA1 ASP 166 HB3 0.03 -0.01 0.09 -0.04 2.70 2.77 1r7iA1 THR 167 H 0.03 0.39 0.11 -0.55 8.28 8.26 1r7iA1 THR 167 HA 0.02 0.17 0.64 -0.75 4.39 4.46 1r7iA1 THR 167 HB 0.04 0.07 -0.18 -0.04 4.32 4.20 1r7iA1 THR 167 HG23 -0.00 -0.08 -0.11 -0.04 1.22 0.98 1r7iA1 PRO 168 HA 0.00 0.09 0.45 -0.51 4.44 4.47 1r7iA1 PRO 168 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 1r7iA1 PRO 168 HB3 -0.00 0.04 0.13 -0.04 2.02 2.15 1r7iA1 PRO 168 HG2 -0.01 0.05 0.06 -0.04 2.03 2.10 1r7iA1 PRO 168 HG3 0.00 0.04 0.04 -0.04 2.03 2.08 1r7iA1 PRO 168 HD2 -0.01 0.11 0.18 -0.04 3.68 3.92 1r7iA1 PRO 168 HD3 0.00 0.15 0.13 -0.04 3.65 3.89 1r7iA1 ARG 169 H -0.01 -0.00 -0.78 -0.55 8.46 7.12 1r7iA1 ARG 169 HA -0.00 0.19 0.83 -0.75 4.34 4.60 1r7iA1 ARG 169 HB2 -0.02 -0.02 -0.05 -0.04 1.90 1.77 1r7iA1 ARG 169 HB3 -0.01 0.01 0.07 -0.04 1.80 1.83 1r7iA1 ARG 169 HG2 -0.01 -0.03 -0.21 -0.04 1.67 1.37 1r7iA1 ARG 169 HG3 -0.02 -0.02 -0.05 -0.04 1.67 1.54 1r7iA1 ARG 169 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.14 1r7iA1 ARG 169 HD3 -0.01 0.02 0.07 -0.04 3.22 3.27 1r7iA1 GLY 170 H 0.01 0.67 0.01 -0.55 8.43 8.57 1r7iA1 GLY 170 HA2 0.01 0.00 0.34 -0.51 4.01 3.86 1r7iA1 GLY 170 HA3 0.01 0.19 0.90 -0.51 4.01 4.60 1r7iA1 PRO 171 HA 0.05 0.21 0.68 -0.51 4.44 4.88 1r7iA1 PRO 171 HB2 0.03 -0.09 0.07 -0.04 2.28 2.25 1r7iA1 PRO 171 HB3 0.03 0.11 0.25 -0.04 2.02 2.37 1r7iA1 PRO 171 HG2 0.02 -0.04 0.26 -0.04 2.03 2.23 1r7iA1 PRO 171 HG3 0.02 0.06 0.23 -0.04 2.03 2.29 1r7iA1 PRO 171 HD2 0.02 0.06 0.32 -0.04 3.68 4.04 1r7iA1 PRO 171 HD3 0.02 0.10 0.25 -0.04 3.65 3.97 1r7iA1 MET 172 H 0.11 0.92 0.38 -0.55 8.47 9.34 1r7iA1 MET 172 HA 0.06 0.27 1.06 -0.75 4.52 5.16 1r7iA1 MET 172 HB2 0.15 -0.03 0.06 -0.04 2.15 2.29 1r7iA1 MET 172 HB3 0.12 -0.03 -0.10 -0.04 2.03 1.97 1r7iA1 MET 172 HG2 0.02 0.01 -0.10 -0.04 2.63 2.53 1r7iA1 MET 172 HG3 0.03 0.07 -0.51 -0.04 2.56 2.12 1r7iA1 MET 172 HE3 -0.03 0.00 -0.14 -0.04 2.10 1.89 1r7iA1 LEU 173 H 0.07 0.73 0.37 -0.55 8.37 8.99 1r7iA1 LEU 173 HA 0.06 0.15 0.98 -0.75 4.35 4.79 1r7iA1 LEU 173 HB2 0.03 -0.07 -0.05 -0.04 1.64 1.51 1r7iA1 LEU 173 HB3 0.04 0.01 0.12 -0.04 1.64 1.77 1r7iA1 LEU 173 HG 0.02 -0.01 -0.24 -0.04 1.64 1.36 1r7iA1 LEU 173 HD13 -0.02 0.05 -0.09 -0.04 0.93 0.83 1r7iA1 LEU 173 HD23 0.00 -0.00 -0.19 -0.04 0.89 0.67 1r7iA1 VAL 174 H 0.08 0.94 0.34 -0.55 8.24 9.05 1r7iA1 VAL 174 HA 0.10 0.26 1.15 -0.75 4.13 4.90 1r7iA1 VAL 174 HB 0.21 -0.03 0.05 -0.04 2.12 2.31 1r7iA1 VAL 174 HG13 0.23 -0.00 -0.24 -0.04 0.97 0.92 1r7iA1 VAL 174 HG23 0.22 -0.02 -0.28 -0.04 0.95 0.83 1r7iA1 ALA 175 H 0.09 0.68 0.30 -0.55 8.40 8.92 1r7iA1 ALA 175 HA 0.03 0.18 0.98 -0.75 4.34 4.78 1r7iA1 ALA 175 HB3 0.05 -0.00 0.05 -0.04 1.41 1.46 1r7iA1 HIS 176 H 0.14 0.81 0.38 -0.55 8.41 9.19 1r7iA1 HIS 176 HA 0.09 0.31 1.02 -0.75 4.63 5.28 1r7iA1 HIS 176 HB2 0.16 -0.01 0.12 -0.04 3.26 3.49 1r7iA1 HIS 176 HB3 0.21 -0.02 -0.10 -0.04 3.20 3.24 1r7iA1 HIS 176 HD2 0.08 0.29 -0.57 -0.04 6.97 6.73 1r7iA1 HIS 176 HE1 -0.24 0.01 -0.11 -0.04 7.75 7.36 1r7iA1 LEU 177 H 0.09 0.57 0.26 -0.55 8.37 8.75 1r7iA1 LEU 177 HA 0.07 0.18 0.85 -0.75 4.35 4.70 1r7iA1 LEU 177 HB2 0.04 -0.08 0.12 -0.04 1.64 1.68 1r7iA1 LEU 177 HB3 0.03 0.02 -0.02 -0.04 1.64 1.63 1r7iA1 LEU 177 HG 0.05 0.02 -0.11 -0.04 1.64 1.56 1r7iA1 LEU 177 HD13 0.02 -0.00 -0.19 -0.04 0.93 0.71 1r7iA1 LEU 177 HD23 0.04 0.01 -0.13 -0.04 0.89 0.77 1r7iA1 ILE 178 H 0.05 0.75 0.33 -0.55 8.25 8.83 1r7iA1 ILE 178 HA 0.00 0.21 0.78 -0.75 4.18 4.42 1r7iA1 ILE 178 HB 0.02 -0.13 0.10 -0.04 1.89 1.83 1r7iA1 ILE 178 HG12 0.09 0.14 -0.28 -0.04 1.49 1.40 1r7iA1 ILE 178 HG13 0.06 -0.01 -0.24 -0.04 1.21 0.98 1r7iA1 ILE 178 HG23 -0.04 0.01 -0.19 -0.04 0.93 0.67 1r7iA1 ILE 178 HD13 0.18 -0.00 -0.26 -0.04 0.88 0.76 1r7iA1 VAL 179 H -0.04 0.72 0.25 -0.55 8.24 8.62 1r7iA1 VAL 179 HA -0.01 0.23 1.03 -0.75 4.13 4.63 1r7iA1 VAL 179 HB -0.02 -0.02 -0.11 -0.04 2.12 1.93 1r7iA1 VAL 179 HG13 -0.01 -0.02 -0.45 -0.04 0.97 0.45 1r7iA1 VAL 179 HG23 0.00 0.01 -0.39 -0.04 0.95 0.53 1r7iA1 ASP 180 H -0.02 0.64 0.14 -0.55 8.40 8.61 1r7iA1 ASP 180 HA -0.03 0.34 0.64 -0.75 4.63 4.83 1r7iA1 ASP 180 HB2 -0.02 0.06 0.04 -0.04 2.71 2.75 1r7iA1 ASP 180 HB3 -0.01 -0.10 0.24 -0.04 2.70 2.79 1r7iA1 VAL 181 H -0.03 0.69 0.22 -0.55 8.24 8.57 1r7iA1 VAL 181 HA -0.02 0.11 0.73 -0.75 4.13 4.20 1r7iA1 VAL 181 HB -0.02 -0.23 0.01 -0.04 2.12 1.84 1r7iA1 VAL 181 HG13 -0.02 0.01 -0.20 -0.04 0.97 0.72 1r7iA1 VAL 181 HG23 -0.03 0.13 -0.28 -0.04 0.95 0.73 1r7iA1 ARG 182 H -0.02 0.14 -0.26 -0.55 8.46 7.77 1r7iA1 ARG 182 HA -0.02 0.10 0.34 -0.75 4.34 4.01 1r7iA1 ARG 182 HB2 -0.01 -0.08 -0.00 -0.04 1.90 1.77 1r7iA1 ARG 182 HB3 -0.01 0.06 0.13 -0.04 1.80 1.94 1r7iA1 ARG 182 HG2 -0.01 -0.07 -0.26 -0.04 1.67 1.29 1r7iA1 ARG 182 HG3 -0.01 0.14 -0.20 -0.04 1.67 1.56 1r7iA1 ARG 182 HD2 -0.01 -0.16 -0.07 -0.04 3.22 2.94 1r7iA1 ARG 182 HD3 -0.01 0.11 -0.89 -0.04 3.22 2.39 1r7iA1 ASP 183 H -0.01 0.13 0.26 -0.55 8.40 8.24 1r7iA1 ASP 183 HA -0.01 0.20 1.04 -0.75 4.63 5.11 1r7iA1 ASP 183 HB2 -0.01 0.05 0.13 -0.04 2.71 2.84 1r7iA1 ASP 183 HB3 -0.01 -0.09 0.23 -0.04 2.70 2.79 1r7iA1 ALA 184 H -0.01 0.64 -0.03 -0.55 8.40 8.45 1r7iA1 ALA 184 HA -0.01 0.01 0.71 -0.75 4.34 4.29 1r7iA1 ALA 184 HB3 -0.01 -0.03 0.08 -0.04 1.41 1.41 1r7iA1 MET 185 H -0.01 0.04 0.04 -0.55 8.47 7.98 1r7iA1 MET 185 HA -0.02 0.31 0.17 -0.75 4.52 4.23 1r7iA1 MET 185 HB2 -0.02 0.04 -0.07 -0.04 2.15 2.06 1r7iA1 MET 185 HB3 -0.02 -0.20 -0.00 -0.04 2.03 1.77 1r7iA1 MET 185 HG2 -0.03 0.10 -0.34 -0.04 2.63 2.32 1r7iA1 MET 185 HG3 -0.02 0.02 -0.07 -0.04 2.56 2.45 1r7iA1 MET 185 HE3 -0.04 0.01 -0.01 -0.04 2.10 2.02 1r7iA1 GLY 186 H -0.02 -0.09 -0.13 -0.55 8.43 7.65 1r7iA1 GLY 186 HA2 -0.02 0.01 0.18 -0.51 4.01 3.67 1r7iA1 GLY 186 HA3 -0.02 0.40 0.65 -0.51 4.01 4.52 1r7iA1 ALA 187 H -0.02 0.16 -0.16 -0.55 8.40 7.83 1r7iA1 ALA 187 HA -0.02 0.11 0.30 -0.75 4.34 3.98 1r7iA1 ALA 187 HB3 -0.02 0.03 0.07 -0.04 1.41 1.44 1r7iA1 ASN 188 H -0.02 0.07 -0.05 -0.55 8.53 7.99 1r7iA1 ASN 188 HA -0.01 0.12 0.50 -0.75 4.76 4.61 1r7iA1 ASN 188 HB2 -0.01 -0.05 0.08 -0.04 2.88 2.86 1r7iA1 ASN 188 HB3 -0.01 0.10 0.05 -0.04 2.79 2.90 1r7iA1 ASN 188 HD21 -0.02 0.08 0.04 -0.04 7.03 7.09 1r7iA1 ASN 188 HD22 -0.01 -0.07 0.06 -0.04 7.74 7.68 1r7iA1 THR 189 H -0.01 0.00 -0.30 -0.55 8.28 7.42 1r7iA1 THR 189 HA -0.01 0.08 0.35 -0.75 4.39 4.06 1r7iA1 THR 189 HB -0.01 0.11 0.05 -0.04 4.32 4.42 1r7iA1 THR 189 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.02 1r7iA1 VAL 190 H -0.01 0.64 -0.17 -0.55 8.24 8.15 1r7iA1 VAL 190 HA -0.00 0.06 0.38 -0.75 4.13 3.81 1r7iA1 VAL 190 HB -0.01 0.19 0.00 -0.04 2.12 2.25 1r7iA1 VAL 190 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 1r7iA1 VAL 190 HG23 -0.01 -0.01 -0.24 -0.04 0.95 0.64 1r7iA1 ASN 191 H -0.01 0.71 0.07 -0.55 8.53 8.75 1r7iA1 ASN 191 HA -0.00 -0.01 0.32 -0.75 4.76 4.31 1r7iA1 ASN 191 HB2 -0.01 -0.00 0.15 -0.04 2.88 2.97 1r7iA1 ASN 191 HB3 -0.01 0.06 0.04 -0.04 2.79 2.84 1r7iA1 ASN 191 HD21 -0.02 -0.07 0.00 -0.04 7.03 6.90 1r7iA1 ASN 191 HD22 -0.01 -0.00 -0.06 -0.04 7.74 7.62 1r7iA1 THR 192 H -0.00 0.53 -0.24 -0.55 8.28 8.02 1r7iA1 THR 192 HA -0.00 0.03 0.41 -0.75 4.39 4.07 1r7iA1 THR 192 HB -0.00 -0.00 -0.05 -0.04 4.32 4.22 1r7iA1 THR 192 HG23 -0.00 -0.00 0.07 -0.04 1.22 1.25 1r7iA1 MET 193 H 0.00 0.40 -0.19 -0.55 8.47 8.14 1r7iA1 MET 193 HA 0.00 0.04 0.42 -0.75 4.52 4.23 1r7iA1 MET 193 HB2 0.00 0.10 0.08 -0.04 2.15 2.29 1r7iA1 MET 193 HB3 0.01 -0.07 -0.02 -0.04 2.03 1.91 1r7iA1 MET 193 HG2 0.00 0.09 0.05 -0.04 2.63 2.73 1r7iA1 MET 193 HG3 -0.00 0.16 0.06 -0.04 2.56 2.74 1r7iA1 MET 193 HE3 -0.00 -0.03 -0.08 -0.04 2.10 1.95 1r7iA1 ALA 194 H 0.01 0.47 -0.30 -0.55 8.40 8.03 1r7iA1 ALA 194 HA 0.02 -0.01 0.35 -0.75 4.34 3.93 1r7iA1 ALA 194 HB3 0.01 0.04 -0.04 -0.04 1.41 1.38 1r7iA1 GLU 195 H 0.00 0.50 -0.19 -0.55 8.60 8.37 1r7iA1 GLU 195 HA 0.01 0.03 0.50 -0.75 4.29 4.07 1r7iA1 GLU 195 HB2 0.00 0.11 0.11 -0.04 2.09 2.27 1r7iA1 GLU 195 HB3 0.00 -0.05 0.09 -0.04 1.99 1.99 1r7iA1 GLU 195 HG2 0.00 -0.01 0.07 -0.04 2.34 2.36 1r7iA1 GLU 195 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 1r7iA1 ALA 196 H 0.01 0.35 -0.21 -0.55 8.40 8.00 1r7iA1 ALA 196 HA 0.00 0.06 0.48 -0.75 4.34 4.13 1r7iA1 ALA 196 HB3 0.00 0.01 0.10 -0.04 1.41 1.49 1r7iA1 VAL 197 H 0.01 0.38 -0.24 -0.55 8.24 7.84 1r7iA1 VAL 197 HA 0.01 0.12 0.76 -0.75 4.13 4.27 1r7iA1 VAL 197 HB 0.01 -0.09 0.02 -0.04 2.12 2.02 1r7iA1 VAL 197 HG13 0.01 0.04 -0.02 -0.04 0.97 0.96 1r7iA1 VAL 197 HG23 0.02 0.03 -0.08 -0.04 0.95 0.88 1r7iA1 ALA 198 H 0.01 0.38 -0.16 -0.55 8.40 8.08 1r7iA1 ALA 198 HA 0.01 -0.05 0.30 -0.75 4.34 3.85 1r7iA1 ALA 198 HB3 0.01 0.06 0.09 -0.04 1.41 1.53 1r7iA1 PRO 199 HA 0.01 0.06 0.51 -0.51 4.44 4.51 1r7iA1 PRO 199 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 1r7iA1 PRO 199 HB3 0.00 0.02 0.07 -0.04 2.02 2.08 1r7iA1 PRO 199 HG2 0.01 -0.00 0.00 -0.04 2.03 2.00 1r7iA1 PRO 199 HG3 0.00 0.07 0.03 -0.04 2.03 2.09 1r7iA1 PRO 199 HD2 0.01 0.02 -0.58 -0.04 3.68 3.09 1r7iA1 PRO 199 HD3 0.01 0.17 0.03 -0.04 3.65 3.82 1r7iA1 LEU 200 H 0.01 0.27 -0.15 -0.55 8.37 7.95 1r7iA1 LEU 200 HA 0.00 0.03 0.43 -0.75 4.35 4.07 1r7iA1 LEU 200 HB2 0.00 0.02 0.12 -0.04 1.64 1.74 1r7iA1 LEU 200 HB3 0.01 0.12 0.16 -0.04 1.64 1.89 1r7iA1 LEU 200 HG 0.00 -0.02 -0.21 -0.04 1.64 1.37 1r7iA1 LEU 200 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1r7iA1 LEU 200 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1r7iA1 MET 201 H 0.01 0.65 -0.16 -0.55 8.47 8.42 1r7iA1 MET 201 HA 0.01 0.00 0.34 -0.75 4.52 4.12 1r7iA1 MET 201 HB2 0.01 0.12 -0.01 -0.04 2.15 2.24 1r7iA1 MET 201 HB3 0.01 -0.06 -0.09 -0.04 2.03 1.86 1r7iA1 MET 201 HG2 0.01 -0.05 -0.08 -0.04 2.63 2.48 1r7iA1 MET 201 HG3 0.02 0.19 -0.19 -0.04 2.56 2.54 1r7iA1 MET 201 HE3 0.03 -0.01 -0.13 -0.04 2.10 1.95 1r7iA1 GLU 202 H 0.01 0.50 -0.25 -0.55 8.60 8.32 1r7iA1 GLU 202 HA 0.01 -0.01 0.34 -0.75 4.29 3.87 1r7iA1 GLU 202 HB2 0.01 0.16 0.21 -0.04 2.09 2.42 1r7iA1 GLU 202 HB3 0.01 0.05 0.04 -0.04 1.99 2.04 1r7iA1 GLU 202 HG2 0.01 -0.14 0.10 -0.04 2.34 2.27 1r7iA1 GLU 202 HG3 0.01 0.29 0.13 -0.04 2.34 2.72 1r7iA1 ALA 203 H 0.00 0.45 -0.19 -0.55 8.40 8.11 1r7iA1 ALA 203 HA 0.00 0.02 0.40 -0.75 4.34 4.01 1r7iA1 ALA 203 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 1r7iA1 ILE 204 H 0.00 0.41 -0.19 -0.55 8.25 7.92 1r7iA1 ILE 204 HA 0.00 0.06 0.47 -0.75 4.18 3.96 1r7iA1 ILE 204 HB 0.00 0.01 0.05 -0.04 1.89 1.91 1r7iA1 ILE 204 HG12 0.00 -0.04 -0.04 -0.04 1.49 1.37 1r7iA1 ILE 204 HG13 0.00 0.23 0.03 -0.04 1.21 1.43 1r7iA1 ILE 204 HG23 -0.00 -0.01 -0.24 -0.04 0.93 0.64 1r7iA1 ILE 204 HD13 0.00 -0.03 -0.10 -0.04 0.88 0.71 1r7iA1 THR 205 H 0.00 0.52 -0.12 -0.55 8.28 8.13 1r7iA1 THR 205 HA 0.00 0.12 0.75 -0.75 4.39 4.51 1r7iA1 THR 205 HB 0.01 -0.11 -0.04 -0.04 4.32 4.14 1r7iA1 THR 205 HG23 0.00 0.02 -0.10 -0.04 1.22 1.10 1r7iA1 GLY 206 H 0.00 0.78 0.06 -0.55 8.43 8.73 1r7iA1 GLY 206 HA2 0.00 0.04 0.36 -0.51 4.01 3.90 1r7iA1 GLY 206 HA3 0.00 0.04 0.66 -0.51 4.01 4.20 1r7iA1 GLY 207 H 0.01 -0.10 -0.35 -0.55 8.43 7.45 1r7iA1 GLY 207 HA2 0.01 0.30 0.71 -0.51 4.01 4.52 1r7iA1 GLY 207 HA3 0.01 -0.01 0.15 -0.51 4.01 3.65 1r7iA1 GLN 208 H 0.01 0.57 0.22 -0.55 8.47 8.73 1r7iA1 GLN 208 HA 0.01 0.15 0.97 -0.75 4.36 4.74 1r7iA1 GLN 208 HB2 0.01 0.08 -0.06 -0.04 2.15 2.14 1r7iA1 GLN 208 HB3 0.01 0.06 -0.04 -0.04 2.02 2.00 1r7iA1 GLN 208 HG2 0.01 0.03 -0.02 -0.04 2.40 2.38 1r7iA1 GLN 208 HG3 0.01 -0.09 -0.06 -0.04 2.39 2.21 1r7iA1 GLN 208 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1r7iA1 GLN 208 HE22 0.00 0.07 -0.02 -0.04 7.69 7.70 1r7iA1 VAL 209 H 0.01 0.14 0.12 -0.55 8.24 7.96 1r7iA1 VAL 209 HA 0.02 0.23 0.61 -0.75 4.13 4.23 1r7iA1 VAL 209 HB 0.01 -0.03 0.08 -0.04 2.12 2.14 1r7iA1 VAL 209 HG13 0.01 0.03 -0.29 -0.04 0.97 0.68 1r7iA1 VAL 209 HG23 0.02 -0.03 -0.02 -0.04 0.95 0.88 1r7iA1 ARG 210 H 0.02 0.64 0.26 -0.55 8.46 8.82 1r7iA1 ARG 210 HA 0.00 0.16 0.78 -0.75 4.34 4.52 1r7iA1 ARG 210 HB2 0.01 0.03 0.05 -0.04 1.90 1.95 1r7iA1 ARG 210 HB3 0.00 -0.22 0.19 -0.04 1.80 1.74 1r7iA1 ARG 210 HG2 -0.00 -0.02 -0.02 -0.04 1.67 1.58 1r7iA1 ARG 210 HG3 -0.00 -0.01 -0.01 -0.04 1.67 1.60 1r7iA1 ARG 210 HD2 0.00 0.11 -0.06 -0.04 3.22 3.23 1r7iA1 ARG 210 HD3 0.01 0.00 -0.11 -0.04 3.22 3.07 1r7iA1 LEU 211 H 0.01 0.04 0.18 -0.55 8.37 8.05 1r7iA1 LEU 211 HA 0.00 0.21 0.71 -0.75 4.35 4.51 1r7iA1 LEU 211 HB2 0.01 -0.07 0.06 -0.04 1.64 1.60 1r7iA1 LEU 211 HB3 -0.00 0.01 -0.02 -0.04 1.64 1.59 1r7iA1 LEU 211 HG -0.01 -0.02 -0.00 -0.04 1.64 1.57 1r7iA1 LEU 211 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.84 1r7iA1 LEU 211 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.72 1r7iA1 ARG 212 H 0.00 0.23 0.05 -0.55 8.46 8.18 1r7iA1 ARG 212 HA 0.02 0.35 0.86 -0.75 4.34 4.81 1r7iA1 ARG 212 HB2 0.00 -0.02 0.14 -0.04 1.90 1.98 1r7iA1 ARG 212 HB3 0.01 -0.05 -0.06 -0.04 1.80 1.66 1r7iA1 ARG 212 HG2 0.01 0.06 -0.11 -0.04 1.67 1.60 1r7iA1 ARG 212 HG3 0.01 0.08 -0.47 -0.04 1.67 1.25 1r7iA1 ARG 212 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.09 1r7iA1 ARG 212 HD3 0.01 -0.00 -0.08 -0.04 3.22 3.11 1r7iA1 ILE 213 H 0.00 0.53 0.19 -0.55 8.25 8.43 1r7iA1 ILE 213 HA -0.01 0.04 0.56 -0.75 4.18 4.02 1r7iA1 ILE 213 HB -0.01 0.16 -0.09 -0.04 1.89 1.92 1r7iA1 ILE 213 HG12 -0.02 0.24 -0.06 -0.04 1.49 1.61 1r7iA1 ILE 213 HG13 -0.02 -0.27 0.21 -0.04 1.21 1.09 1r7iA1 ILE 213 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1r7iA1 ILE 213 HD13 -0.02 -0.01 0.02 -0.04 0.88 0.83 1r7iA1 LEU 214 H -0.01 0.09 0.15 -0.55 8.37 8.05 1r7iA1 LEU 214 HA -0.02 0.14 0.66 -0.75 4.35 4.37 1r7iA1 LEU 214 HB2 -0.01 0.13 0.11 -0.04 1.64 1.82 1r7iA1 LEU 214 HB3 -0.02 -0.09 0.16 -0.04 1.64 1.66 1r7iA1 LEU 214 HG -0.01 0.18 -0.57 -0.04 1.64 1.20 1r7iA1 LEU 214 HD13 -0.02 -0.04 -0.12 -0.04 0.93 0.71 1r7iA1 LEU 214 HD23 -0.02 -0.04 -0.16 -0.04 0.89 0.63 1r7iA1 SER 215 H -0.01 0.41 0.16 -0.55 8.46 8.47 1r7iA1 SER 215 HA -0.03 0.17 0.82 -0.75 4.49 4.69 1r7iA1 SER 215 HB2 -0.14 0.06 -0.02 -0.04 3.95 3.80 1r7iA1 SER 215 HB3 -0.05 0.01 0.05 -0.04 3.93 3.89 1r7iA1 ASN 216 H -0.01 0.20 0.07 -0.55 8.53 8.24 1r7iA1 ASN 216 HA -0.00 0.13 0.55 -0.75 4.76 4.69 1r7iA1 ASN 216 HB2 -0.00 0.02 0.05 -0.04 2.88 2.90 1r7iA1 ASN 216 HB3 -0.00 0.04 0.09 -0.04 2.79 2.88 1r7iA1 ASN 216 HD21 -0.03 -0.02 -0.06 -0.04 7.03 6.88 1r7iA1 ASN 216 HD22 -0.02 0.04 -0.02 -0.04 7.74 7.70 1r7iA1 LEU 217 H 0.03 0.03 -0.38 -0.55 8.37 7.49 1r7iA1 LEU 217 HA 0.06 0.18 0.63 -0.75 4.35 4.47 1r7iA1 LEU 217 HB2 0.04 0.01 0.02 -0.04 1.64 1.67 1r7iA1 LEU 217 HB3 0.03 -0.03 0.13 -0.04 1.64 1.73 1r7iA1 LEU 217 HG 0.12 -0.09 -0.05 -0.04 1.64 1.58 1r7iA1 LEU 217 HD13 0.14 0.02 -0.06 -0.04 0.93 0.99 1r7iA1 LEU 217 HD23 0.06 0.02 -0.06 -0.04 0.89 0.87 1r7iA1 ALA 218 H 0.02 0.44 -0.09 -0.55 8.40 8.22 1r7iA1 ALA 218 HA 0.05 0.05 0.49 -0.75 4.34 4.19 1r7iA1 ALA 218 HB3 -0.04 0.04 0.14 -0.04 1.41 1.51 1r7iA1 ASP 219 H 0.16 0.47 -0.24 -0.55 8.40 8.25 1r7iA1 ASP 219 HA -0.09 0.15 0.29 -0.75 4.63 4.23 1r7iA1 ASP 219 HB2 0.24 0.04 0.08 -0.04 2.71 3.03 1r7iA1 ASP 219 HB3 0.24 0.01 -0.02 -0.04 2.70 2.88 1r7iA1 LEU 220 H -0.06 0.05 -0.55 -0.55 8.37 7.27 1r7iA1 LEU 220 HA -0.02 0.18 0.76 -0.75 4.35 4.53 1r7iA1 LEU 220 HB2 -0.24 0.04 -0.15 -0.04 1.64 1.25 1r7iA1 LEU 220 HB3 -0.09 -0.01 0.04 -0.04 1.64 1.53 1r7iA1 LEU 220 HG 0.00 -0.06 -0.20 -0.04 1.64 1.35 1r7iA1 LEU 220 HD13 -0.14 -0.01 -0.17 -0.04 0.93 0.57 1r7iA1 LEU 220 HD23 0.04 0.03 -0.08 -0.04 0.89 0.85 1r7iA1 ARG 221 H -0.08 0.43 -0.24 -0.55 8.46 8.01 1r7iA1 ARG 221 HA -0.06 0.23 0.90 -0.75 4.34 4.65 1r7iA1 ARG 221 HB2 -0.08 0.29 0.04 -0.04 1.90 2.10 1r7iA1 ARG 221 HB3 -0.07 -0.09 0.20 -0.04 1.80 1.80 1r7iA1 ARG 221 HG2 -0.06 0.06 -0.12 -0.04 1.67 1.51 1r7iA1 ARG 221 HG3 -0.06 -0.12 0.06 -0.04 1.67 1.51 1r7iA1 ARG 221 HD2 -0.05 0.02 -0.14 -0.04 3.22 3.00 1r7iA1 ARG 221 HD3 -0.05 -0.09 -0.17 -0.04 3.22 2.87 1r7iA1 LEU 222 H -0.07 0.15 -0.15 -0.55 8.37 7.75 1r7iA1 LEU 222 HA -0.14 0.30 0.70 -0.75 4.35 4.45 1r7iA1 LEU 222 HB2 -0.06 -0.07 -0.07 -0.04 1.64 1.40 1r7iA1 LEU 222 HB3 -0.10 0.04 -0.08 -0.04 1.64 1.45 1r7iA1 LEU 222 HG -0.07 -0.03 -0.28 -0.04 1.64 1.22 1r7iA1 LEU 222 HD13 0.01 0.01 -0.10 -0.04 0.93 0.81 1r7iA1 LEU 222 HD23 -0.33 0.01 -0.34 -0.04 0.89 0.18 1r7iA1 ALA 223 H -0.10 0.57 0.36 -0.55 8.40 8.69 1r7iA1 ALA 223 HA -0.05 0.14 0.94 -0.75 4.34 4.61 1r7iA1 ALA 223 HB3 -0.06 -0.01 -0.09 -0.04 1.41 1.21 1r7iA1 ARG 224 H -0.03 0.71 0.45 -0.55 8.46 9.04 1r7iA1 ARG 224 HA -0.04 0.40 1.22 -0.75 4.34 5.17 1r7iA1 ARG 224 HB2 -0.02 -0.07 0.01 -0.04 1.90 1.77 1r7iA1 ARG 224 HB3 -0.02 0.00 -0.04 -0.04 1.80 1.70 1r7iA1 ARG 224 HG2 -0.03 0.02 -0.15 -0.04 1.67 1.47 1r7iA1 ARG 224 HG3 -0.03 -0.10 -0.56 -0.04 1.67 0.94 1r7iA1 ARG 224 HD2 -0.02 -0.02 -0.21 -0.04 3.22 2.93 1r7iA1 ARG 224 HD3 -0.01 0.01 -0.15 -0.04 3.22 3.03 1r7iA1 ALA 225 H -0.03 0.42 0.33 -0.55 8.40 8.57 1r7iA1 ALA 225 HA 0.03 0.29 0.96 -0.75 4.34 4.87 1r7iA1 ALA 225 HB3 0.02 0.00 -0.17 -0.04 1.41 1.22 1r7iA1 GLN 226 H 0.08 0.48 0.38 -0.55 8.47 8.85 1r7iA1 GLN 226 HA -0.06 0.35 1.13 -0.75 4.36 5.02 1r7iA1 GLN 226 HB2 -0.00 -0.03 0.15 -0.04 2.15 2.22 1r7iA1 GLN 226 HB3 -0.04 0.02 0.08 -0.04 2.02 2.04 1r7iA1 GLN 226 HG2 -0.07 0.04 0.01 -0.04 2.40 2.34 1r7iA1 GLN 226 HG3 -0.03 -0.06 -0.28 -0.04 2.39 1.98 1r7iA1 GLN 226 HE21 -0.01 -0.03 -0.09 -0.04 6.97 6.80 1r7iA1 GLN 226 HE22 -0.01 0.04 -0.14 -0.04 7.69 7.55 1r7iA1 VAL 227 H -0.08 0.48 0.38 -0.55 8.24 8.46 1r7iA1 VAL 227 HA -0.16 0.25 0.71 -0.75 4.13 4.19 1r7iA1 VAL 227 HB 0.02 0.06 -0.27 -0.04 2.12 1.89 1r7iA1 VAL 227 HG13 0.15 -0.01 -0.17 -0.04 0.97 0.89 1r7iA1 VAL 227 HG23 -0.20 0.02 -0.07 -0.04 0.95 0.65 1r7iA1 ARG 228 H -0.13 0.36 0.19 -0.55 8.46 8.33 1r7iA1 ARG 228 HA 0.03 0.36 0.95 -0.75 4.34 4.93 1r7iA1 ARG 228 HB2 -0.01 -0.00 -0.10 -0.04 1.90 1.75 1r7iA1 ARG 228 HB3 -0.05 0.07 0.09 -0.04 1.80 1.87 1r7iA1 ARG 228 HG2 -0.07 -0.07 -0.23 -0.04 1.67 1.26 1r7iA1 ARG 228 HG3 0.07 0.06 -0.05 -0.04 1.67 1.71 1r7iA1 ARG 228 HD2 0.29 -0.11 -0.07 -0.04 3.22 3.29 1r7iA1 ARG 228 HD3 0.08 -0.02 -0.06 -0.04 3.22 3.18 1r7iA1 ILE 229 H 0.03 0.67 0.31 -0.55 8.25 8.71 1r7iA1 ILE 229 HA -0.11 0.20 0.88 -0.75 4.18 4.39 1r7iA1 ILE 229 HB -0.01 -0.06 0.00 -0.04 1.89 1.78 1r7iA1 ILE 229 HG12 0.03 -0.08 -0.44 -0.04 1.49 0.96 1r7iA1 ILE 229 HG13 -0.04 -0.00 -0.16 -0.04 1.21 0.96 1r7iA1 ILE 229 HG23 -0.09 0.03 -0.11 -0.04 0.93 0.72 1r7iA1 ILE 229 HD13 -0.13 0.08 -0.17 -0.04 0.88 0.62 1r7iA1 THR 230 H -0.15 0.18 0.15 -0.55 8.28 7.91 1r7iA1 THR 230 HA -0.21 0.21 0.87 -0.75 4.39 4.51 1r7iA1 THR 230 HB -0.19 0.03 0.11 -0.04 4.32 4.23 1r7iA1 THR 230 HG23 -0.56 0.04 -0.05 -0.04 1.22 0.61 1r7iA1 PRO 231 HA 0.01 0.10 0.28 -0.51 4.44 4.31 1r7iA1 PRO 231 HB2 0.03 0.03 0.05 -0.04 2.28 2.35 1r7iA1 PRO 231 HB3 0.03 -0.12 -0.02 -0.04 2.02 1.88 1r7iA1 PRO 231 HG2 0.09 0.10 0.05 -0.04 2.03 2.23 1r7iA1 PRO 231 HG3 0.07 0.16 0.06 -0.04 2.03 2.27 1r7iA1 PRO 231 HD2 0.07 0.10 0.17 -0.04 3.68 3.98 1r7iA1 PRO 231 HD3 0.11 0.19 0.21 -0.04 3.65 4.11 1r7iA1 GLN 232 H -0.01 0.13 -0.22 -0.55 8.47 7.82 1r7iA1 GLN 232 HA 0.01 0.04 0.42 -0.75 4.36 4.07 1r7iA1 GLN 232 HB2 -0.00 0.00 0.10 -0.04 2.15 2.21 1r7iA1 GLN 232 HB3 -0.03 -0.05 0.07 -0.04 2.02 1.98 1r7iA1 GLN 232 HG2 -0.01 0.01 -0.02 -0.04 2.40 2.35 1r7iA1 GLN 232 HG3 -0.01 0.06 -0.25 -0.04 2.39 2.15 1r7iA1 GLN 232 HE21 0.01 0.00 0.02 -0.04 6.97 6.96 1r7iA1 GLN 232 HE22 0.00 0.04 -0.07 -0.04 7.69 7.62 1r7iA1 GLN 233 H -0.05 0.07 -0.20 -0.55 8.47 7.75 1r7iA1 GLN 233 HA -0.02 0.07 0.41 -0.75 4.36 4.07 1r7iA1 GLN 233 HB2 -0.08 0.08 0.11 -0.04 2.15 2.22 1r7iA1 GLN 233 HB3 -0.08 0.02 0.10 -0.04 2.02 2.02 1r7iA1 GLN 233 HG2 -0.06 0.04 0.08 -0.04 2.40 2.42 1r7iA1 GLN 233 HG3 -0.07 -0.13 0.09 -0.04 2.39 2.24 1r7iA1 GLN 233 HE21 -0.12 0.51 0.25 -0.04 6.97 7.57 1r7iA1 GLN 233 HE22 -0.08 -0.06 0.13 -0.04 7.69 7.63 1r7iA1 LEU 234 H -0.02 0.20 -0.49 -0.55 8.37 7.51 1r7iA1 LEU 234 HA -0.00 0.26 0.91 -0.75 4.35 4.77 1r7iA1 LEU 234 HB2 -0.02 -0.04 0.00 -0.04 1.64 1.55 1r7iA1 LEU 234 HB3 -0.02 -0.03 0.07 -0.04 1.64 1.61 1r7iA1 LEU 234 HG -0.06 -0.03 -0.25 -0.04 1.64 1.26 1r7iA1 LEU 234 HD13 -0.06 -0.02 -0.19 -0.04 0.93 0.63 1r7iA1 LEU 234 HD23 -0.08 0.02 -0.12 -0.04 0.89 0.67 1r7iA1 GLU 235 H 0.02 0.33 0.00 -0.55 8.60 8.40 1r7iA1 GLU 235 HA 0.07 0.05 0.66 -0.75 4.29 4.33 1r7iA1 GLU 235 HB2 0.03 0.06 0.17 -0.04 2.09 2.31 1r7iA1 GLU 235 HB3 0.04 0.19 0.25 -0.04 1.99 2.44 1r7iA1 GLU 235 HG2 0.04 -1.54 0.39 -0.04 2.34 1.19 1r7iA1 GLU 235 HG3 0.02 0.34 0.19 -0.04 2.34 2.85 1r7iA1 THR 236 H 0.15 0.18 0.23 -0.55 8.28 8.29 1r7iA1 THR 236 HA 0.07 0.29 0.83 -0.75 4.39 4.82 1r7iA1 THR 236 HB 0.10 -0.18 0.23 -0.04 4.32 4.44 1r7iA1 THR 236 HG23 0.14 0.08 -0.02 -0.04 1.22 1.37 1r7iA1 ALA 237 H 0.03 0.17 0.17 -0.55 8.40 8.22 1r7iA1 ALA 237 HA -0.01 0.10 0.38 -0.75 4.34 4.06 1r7iA1 ALA 237 HB3 -0.01 0.01 0.11 -0.04 1.41 1.47 1r7iA1 GLU 238 H -0.03 -0.02 -0.20 -0.55 8.60 7.80 1r7iA1 GLU 238 HA -0.21 0.26 0.98 -0.75 4.29 4.57 1r7iA1 GLU 238 HB2 -0.58 0.01 0.09 -0.04 2.09 1.57 1r7iA1 GLU 238 HB3 -0.21 -0.02 -0.04 -0.04 1.99 1.69 1r7iA1 GLU 238 HG2 -0.02 -0.12 0.03 -0.04 2.34 2.19 1r7iA1 GLU 238 HG3 -0.93 0.07 -0.16 -0.04 2.34 1.28 1r7iA1 PHE 239 H 0.06 0.02 -0.11 -0.55 8.34 7.76 1r7iA1 PHE 239 HA 0.00 0.21 0.99 -0.75 4.62 5.07 1r7iA1 PHE 239 HB2 0.00 -0.04 0.05 -0.04 3.15 3.12 1r7iA1 PHE 239 HB3 0.00 0.03 0.01 -0.04 3.06 3.06 1r7iA1 PHE 239 HD2 0.00 -0.09 0.00 -0.04 7.28 7.15 1r7iA1 PHE 239 HE2 0.00 0.08 -0.02 -0.04 7.38 7.40 1r7iA1 PHE 239 HZ 0.00 -0.03 -0.04 -0.04 7.32 7.20 1r7iA1 SER 240 H 0.14 0.15 0.17 -0.55 8.46 8.38 1r7iA1 SER 240 HA 0.06 0.20 0.64 -0.75 4.49 4.63 1r7iA1 SER 240 HB2 0.04 0.04 0.11 -0.04 3.95 4.10 1r7iA1 SER 240 HB3 0.04 0.11 0.11 -0.04 3.93 4.16 1r7iA1 GLY 241 H 0.04 0.23 0.18 -0.55 8.43 8.34 1r7iA1 GLY 241 HA2 0.03 0.23 -0.05 -0.51 4.01 3.71 1r7iA1 GLY 241 HA3 0.02 0.26 0.33 -0.51 4.01 4.12 1r7iA1 GLU 242 H 0.03 0.11 -0.14 -0.55 8.60 8.06 1r7iA1 GLU 242 HA 0.03 0.14 0.44 -0.75 4.29 4.14 1r7iA1 GLU 242 HB2 0.03 0.01 0.00 -0.04 2.09 2.09 1r7iA1 GLU 242 HB3 0.03 0.07 0.07 -0.04 1.99 2.12 1r7iA1 GLU 242 HG2 0.03 0.07 0.03 -0.04 2.34 2.43 1r7iA1 GLU 242 HG3 0.04 0.05 0.05 -0.04 2.34 2.44 1r7iA1 ALA 243 H 0.05 0.17 -0.34 -0.55 8.40 7.73 1r7iA1 ALA 243 HA 0.04 0.06 0.37 -0.75 4.34 4.05 1r7iA1 ALA 243 HB3 0.09 0.05 0.13 -0.04 1.41 1.64 1r7iA1 VAL 244 H 0.03 0.45 -0.16 -0.55 8.24 8.01 1r7iA1 VAL 244 HA -0.09 0.08 0.44 -0.75 4.13 3.81 1r7iA1 VAL 244 HB -0.01 0.09 0.05 -0.04 2.12 2.21 1r7iA1 VAL 244 HG13 -0.08 0.02 -0.10 -0.04 0.97 0.77 1r7iA1 VAL 244 HG23 0.02 0.14 -0.10 -0.04 0.95 0.97 1r7iA1 ILE 245 H 0.00 0.57 -0.09 -0.55 8.25 8.17 1r7iA1 ILE 245 HA -0.03 0.04 0.45 -0.75 4.18 3.88 1r7iA1 ILE 245 HB 0.03 0.02 0.16 -0.04 1.89 2.05 1r7iA1 ILE 245 HG12 -0.00 -0.03 -0.04 -0.04 1.49 1.38 1r7iA1 ILE 245 HG13 0.00 0.16 -0.01 -0.04 1.21 1.31 1r7iA1 ILE 245 HG23 0.05 0.00 -0.20 -0.04 0.93 0.75 1r7iA1 ILE 245 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.79 1r7iA1 GLU 246 H 0.01 0.66 -0.17 -0.55 8.60 8.55 1r7iA1 GLU 246 HA 0.03 -0.02 0.37 -0.75 4.29 3.92 1r7iA1 GLU 246 HB2 0.02 0.12 0.20 -0.04 2.09 2.38 1r7iA1 GLU 246 HB3 0.02 -0.06 0.03 -0.04 1.99 1.94 1r7iA1 GLU 246 HG2 0.03 0.31 0.15 -0.04 2.34 2.78 1r7iA1 GLU 246 HG3 0.03 -0.09 0.01 -0.04 2.34 2.24 1r7iA1 GLY 247 H -0.02 0.59 -0.20 -0.55 8.43 8.25 1r7iA1 GLY 247 HA2 -0.01 -0.01 0.47 -0.51 4.01 3.95 1r7iA1 GLY 247 HA3 -0.06 0.12 0.35 -0.51 4.01 3.91 1r7iA1 ILE 248 H -0.06 0.64 -0.09 -0.55 8.25 8.19 1r7iA1 ILE 248 HA -0.08 0.02 0.39 -0.75 4.18 3.76 1r7iA1 ILE 248 HB -0.11 0.15 0.12 -0.04 1.89 2.00 1r7iA1 ILE 248 HG12 -0.20 0.02 -0.12 -0.04 1.49 1.15 1r7iA1 ILE 248 HG13 -0.13 0.26 0.11 -0.04 1.21 1.41 1r7iA1 ILE 248 HG23 -0.44 -0.03 -0.17 -0.04 0.93 0.25 1r7iA1 ILE 248 HD13 -0.23 -0.04 -0.11 -0.04 0.88 0.46 1r7iA1 LEU 249 H 0.03 0.55 -0.36 -0.55 8.37 8.04 1r7iA1 LEU 249 HA 0.21 0.01 0.51 -0.75 4.35 4.33 1r7iA1 LEU 249 HB2 0.07 0.20 0.12 -0.04 1.64 1.99 1r7iA1 LEU 249 HB3 0.11 -0.05 -0.04 -0.04 1.64 1.62 1r7iA1 LEU 249 HG 0.09 0.09 -0.16 -0.04 1.64 1.61 1r7iA1 LEU 249 HD13 0.10 -0.04 -0.04 -0.04 0.93 0.92 1r7iA1 LEU 249 HD23 0.20 -0.02 -0.28 -0.04 0.89 0.75 1r7iA1 ASP 250 H 0.05 0.44 -0.23 -0.55 8.40 8.12 1r7iA1 ASP 250 HA 0.06 0.02 0.57 -0.75 4.63 4.53 1r7iA1 ASP 250 HB2 0.02 0.19 0.19 -0.04 2.71 3.07 1r7iA1 ASP 250 HB3 0.01 -0.08 0.04 -0.04 2.70 2.63 1r7iA1 ALA 251 H 0.08 0.56 -0.11 -0.55 8.40 8.38 1r7iA1 ALA 251 HA 0.22 0.01 0.47 -0.75 4.34 4.28 1r7iA1 ALA 251 HB3 0.08 0.05 0.10 -0.04 1.41 1.60 1r7iA1 TYR 252 H 0.24 0.57 -0.11 -0.55 8.29 8.43 1r7iA1 TYR 252 HA 0.09 0.01 0.39 -0.75 4.56 4.30 1r7iA1 TYR 252 HB2 0.30 0.00 0.05 -0.04 3.06 3.37 1r7iA1 TYR 252 HB3 0.17 0.11 0.17 -0.04 2.98 3.39 1r7iA1 TYR 252 HD2 0.15 0.05 0.02 -0.04 7.15 7.32 1r7iA1 TYR 252 HE2 0.04 0.16 0.07 -0.04 6.85 7.08 1r7iA1 ALA 253 H 0.09 0.47 -0.23 -0.55 8.40 8.18 1r7iA1 ALA 253 HA -0.28 0.02 0.39 -0.75 4.34 3.72 1r7iA1 ALA 253 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 1r7iA1 PHE 254 H 0.18 0.51 -0.31 -0.55 8.34 8.17 1r7iA1 PHE 254 HA -0.02 -0.02 0.44 -0.75 4.62 4.27 1r7iA1 PHE 254 HB2 0.01 0.06 0.15 -0.04 3.15 3.32 1r7iA1 PHE 254 HB3 0.01 0.20 0.19 -0.04 3.06 3.42 1r7iA1 PHE 254 HD2 0.03 0.01 0.08 -0.04 7.28 7.36 1r7iA1 PHE 254 HE2 0.04 -0.02 -0.00 -0.04 7.38 7.36 1r7iA1 PHE 254 HZ 0.04 -0.02 -0.03 -0.04 7.32 7.27 1r7iA1 ALA 255 H -0.08 0.45 -0.25 -0.55 8.40 7.98 1r7iA1 ALA 255 HA -0.30 -0.05 0.41 -0.75 4.34 3.64 1r7iA1 ALA 255 HB3 -0.35 0.02 0.03 -0.04 1.41 1.07 1r7iA1 ALA 256 H -0.30 0.53 -0.11 -0.55 8.40 7.98 1r7iA1 ALA 256 HA -0.12 -0.09 0.53 -0.75 4.34 3.91 1r7iA1 ALA 256 HB3 -0.36 0.02 0.12 -0.04 1.41 1.15 1r7iA1 VAL 257 H -0.01 0.28 -0.32 -0.55 8.24 7.65 1r7iA1 VAL 257 HA 0.05 0.25 1.15 -0.75 4.13 4.83 1r7iA1 VAL 257 HB 0.06 -0.07 -0.01 -0.04 2.12 2.06 1r7iA1 VAL 257 HG13 -0.02 -0.01 -0.02 -0.04 0.97 0.87 1r7iA1 VAL 257 HG23 0.10 0.08 0.07 -0.04 0.95 1.16 1r7iA1 ASP 258 H 0.03 0.54 0.11 -0.55 8.40 8.53 1r7iA1 ASP 258 HA 0.15 0.25 1.06 -0.75 4.63 5.34 1r7iA1 ASP 258 HB2 0.25 0.04 0.08 -0.04 2.71 3.04 1r7iA1 ASP 258 HB3 -0.10 0.07 0.25 -0.04 2.70 2.87 1r7iA1 PRO 259 HA 0.04 0.22 0.47 -0.51 4.44 4.66 1r7iA1 PRO 259 HB2 -0.27 -0.05 0.08 -0.04 2.28 2.01 1r7iA1 PRO 259 HB3 -0.13 0.02 0.13 -0.04 2.02 2.00 1r7iA1 PRO 259 HG2 -0.01 -0.00 0.13 -0.04 2.03 2.10 1r7iA1 PRO 259 HG3 -0.19 0.23 0.09 -0.04 2.03 2.12 1r7iA1 PRO 259 HD2 0.11 0.01 0.28 -0.04 3.68 4.04 1r7iA1 PRO 259 HD3 0.22 0.52 0.24 -0.04 3.65 4.59 1r7iA1 TYR 260 H 0.11 0.14 -0.25 -0.55 8.29 7.74 1r7iA1 TYR 260 HA -0.04 0.09 0.46 -0.75 4.56 4.32 1r7iA1 TYR 260 HB2 0.01 0.00 0.03 -0.04 3.06 3.07 1r7iA1 TYR 260 HB3 0.00 0.03 0.01 -0.04 2.98 2.97 1r7iA1 TYR 260 HD2 0.01 0.00 0.04 -0.04 7.15 7.16 1r7iA1 TYR 260 HE2 -0.00 0.02 0.01 -0.04 6.85 6.83 1r7iA1 ARG 261 H -0.07 0.31 -0.23 -0.55 8.46 7.92 1r7iA1 ARG 261 HA -0.12 0.09 0.64 -0.75 4.34 4.19 1r7iA1 ARG 261 HB2 -1.15 -0.05 0.02 -0.04 1.90 0.69 1r7iA1 ARG 261 HB3 -0.61 0.26 0.10 -0.04 1.80 1.51 1r7iA1 ARG 261 HG2 -1.21 0.01 -0.21 -0.04 1.67 0.22 1r7iA1 ARG 261 HG3 -0.30 -0.04 -0.20 -0.04 1.67 1.09 1r7iA1 ARG 261 HD2 -0.15 -0.04 0.08 -0.04 3.22 3.08 1r7iA1 ARG 261 HD3 -0.25 0.01 -0.02 -0.04 3.22 2.92 1r7iA1 ALA 262 H -0.06 0.61 0.09 -0.55 8.40 8.49 1r7iA1 ALA 262 HA 0.01 -0.04 0.32 -0.75 4.34 3.87 1r7iA1 ALA 262 HB3 0.03 0.13 -0.06 -0.04 1.41 1.47 1r7iA1 ALA 263 H 0.10 0.62 -0.16 -0.55 8.40 8.41 1r7iA1 ALA 263 HA 0.22 0.03 0.37 -0.75 4.34 4.20 1r7iA1 ALA 263 HB3 -0.16 0.02 0.06 -0.04 1.41 1.29 1r7iA1 THR 264 H 0.06 0.28 -0.41 -0.55 8.28 7.66 1r7iA1 THR 264 HA 0.06 0.00 0.43 -0.75 4.39 4.12 1r7iA1 THR 264 HB 0.05 0.15 0.17 -0.04 4.32 4.65 1r7iA1 THR 264 HG23 0.05 -0.02 -0.05 -0.04 1.22 1.16 1r7iA1 HIS 265 H 0.17 0.82 0.02 -0.55 8.41 8.87 1r7iA1 HIS 265 HA 0.06 -0.01 0.39 -0.75 4.63 4.31 1r7iA1 HIS 265 HB2 0.01 0.08 0.04 -0.04 3.26 3.35 1r7iA1 HIS 265 HB3 0.06 0.09 0.16 -0.04 3.20 3.47 1r7iA1 HIS 265 HD2 0.13 -0.05 -0.20 -0.04 6.97 6.81 1r7iA1 HIS 265 HE1 0.32 0.00 -0.12 -0.04 7.75 7.91 1r7iA1 ASN 266 H 0.25 0.90 -0.08 -0.55 8.53 9.05 1r7iA1 ASN 266 HA 0.17 -0.03 0.48 -0.75 4.76 4.63 1r7iA1 ASN 266 HB2 0.34 0.14 0.11 -0.04 2.88 3.42 1r7iA1 ASN 266 HB3 0.26 -0.07 0.01 -0.04 2.79 2.94 1r7iA1 ASN 266 HD21 -0.18 0.44 0.21 -0.04 7.03 7.47 1r7iA1 ASN 266 HD22 0.07 -0.06 -0.05 -0.04 7.74 7.66 1r7iA1 LYS 267 H 0.15 0.52 -0.26 -0.55 8.42 8.28 1r7iA1 LYS 267 HA 0.15 -0.04 0.43 -0.75 4.32 4.11 1r7iA1 LYS 267 HB2 0.08 0.19 0.20 -0.04 1.87 2.30 1r7iA1 LYS 267 HB3 0.06 0.17 0.19 -0.04 1.79 2.16 1r7iA1 LYS 267 HG2 0.07 -0.07 0.04 -0.04 1.46 1.45 1r7iA1 LYS 267 HG3 0.04 -0.02 0.00 -0.04 1.46 1.44 1r7iA1 LYS 267 HD2 0.03 0.06 -0.14 -0.04 1.69 1.60 1r7iA1 LYS 267 HD3 0.03 -0.08 -0.30 -0.04 1.68 1.30 1r7iA1 LYS 267 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 1r7iA1 LYS 267 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1r7iA1 GLY 268 H 0.04 0.53 -0.23 -0.55 8.43 8.23 1r7iA1 GLY 268 HA2 0.02 -0.02 0.33 -0.51 4.01 3.82 1r7iA1 GLY 268 HA3 -0.01 0.11 0.24 -0.51 4.01 3.85 1r7iA1 ILE 269 H 0.03 0.32 -0.29 -0.55 8.25 7.76 1r7iA1 ILE 269 HA 0.03 0.13 0.49 -0.75 4.18 4.07 1r7iA1 ILE 269 HB 0.05 0.20 0.18 -0.04 1.89 2.29 1r7iA1 ILE 269 HG12 0.07 0.03 0.03 -0.04 1.49 1.58 1r7iA1 ILE 269 HG13 0.02 0.17 0.12 -0.04 1.21 1.47 1r7iA1 ILE 269 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.74 1r7iA1 ILE 269 HD13 0.15 -0.03 0.00 -0.04 0.88 0.96 1r7iA1 MET 270 H 0.04 0.57 -0.12 -0.55 8.47 8.41 1r7iA1 MET 270 HA -0.00 -0.04 0.51 -0.75 4.52 4.23 1r7iA1 MET 270 HB2 0.07 0.16 0.14 -0.04 2.15 2.47 1r7iA1 MET 270 HB3 0.04 -0.13 0.10 -0.04 2.03 2.01 1r7iA1 MET 270 HG2 0.03 0.23 0.04 -0.04 2.63 2.89 1r7iA1 MET 270 HG3 -0.02 -0.06 0.02 -0.04 2.56 2.46 1r7iA1 MET 270 HE3 -0.03 0.01 -0.10 -0.04 2.10 1.94 1r7iA1 ASN 271 H 0.02 0.44 -0.36 -0.55 8.53 8.08 1r7iA1 ASN 271 HA -0.02 -0.04 0.40 -0.75 4.76 4.35 1r7iA1 ASN 271 HB2 0.01 0.29 0.16 -0.04 2.88 3.30 1r7iA1 ASN 271 HB3 -0.00 -0.08 -0.06 -0.04 2.79 2.60 1r7iA1 ASN 271 HD21 0.01 -0.04 -0.05 -0.04 7.03 6.91 1r7iA1 ASN 271 HD22 0.01 0.02 -0.02 -0.04 7.74 7.70 1r7iA1 GLY 272 H -0.01 0.35 -0.47 -0.55 8.43 7.76 1r7iA1 GLY 272 HA2 -0.03 0.05 0.50 -0.51 4.01 4.02 1r7iA1 GLY 272 HA3 -0.02 0.09 0.16 -0.51 4.01 3.73 1r7iA1 ILE 273 H -0.03 0.26 -0.01 -0.55 8.25 7.92 1r7iA1 ILE 273 HA -0.07 0.13 0.52 -0.75 4.18 4.01 1r7iA1 ILE 273 HB -0.02 -0.04 0.11 -0.04 1.89 1.90 1r7iA1 ILE 273 HG12 -0.06 0.19 -0.07 -0.04 1.49 1.50 1r7iA1 ILE 273 HG13 -0.03 0.12 0.05 -0.04 1.21 1.31 1r7iA1 ILE 273 HG23 -0.03 -0.02 -0.20 -0.04 0.93 0.64 1r7iA1 ILE 273 HD13 -0.04 -0.02 -0.14 -0.04 0.88 0.64 1r7iA1 ASP 274 H -0.02 0.55 0.11 -0.55 8.40 8.49 1r7iA1 ASP 274 HA 0.03 -0.07 0.35 -0.75 4.63 4.19 1r7iA1 ASP 274 HB2 -0.07 0.22 0.12 -0.04 2.71 2.94 1r7iA1 ASP 274 HB3 -0.16 -0.08 0.01 -0.04 2.70 2.43 1r7iA1 PRO 275 HA -0.12 0.21 0.53 -0.51 4.44 4.55 1r7iA1 PRO 275 HB2 -0.09 0.12 -0.08 -0.04 2.28 2.19 1r7iA1 PRO 275 HB3 -0.10 -0.10 -0.20 -0.04 2.02 1.57 1r7iA1 PRO 275 HG2 -0.07 0.28 0.01 -0.04 2.03 2.21 1r7iA1 PRO 275 HG3 -0.10 -0.08 -0.02 -0.04 2.03 1.79 1r7iA1 PRO 275 HD2 -0.07 0.23 -0.84 -0.04 3.68 2.96 1r7iA1 PRO 275 HD3 -0.07 0.11 -0.13 -0.04 3.65 3.52 1r7iA1 LEU 276 H -0.08 0.46 -0.23 -0.55 8.37 7.97 1r7iA1 LEU 276 HA -0.11 0.26 0.59 -0.75 4.35 4.33 1r7iA1 LEU 276 HB2 -0.14 0.05 0.08 -0.04 1.64 1.59 1r7iA1 LEU 276 HB3 -0.09 0.10 0.12 -0.04 1.64 1.73 1r7iA1 LEU 276 HG -0.08 -0.07 -0.18 -0.04 1.64 1.26 1r7iA1 LEU 276 HD13 -0.12 -0.00 0.04 -0.04 0.93 0.80 1r7iA1 LEU 276 HD23 -0.14 -0.01 -0.12 -0.04 0.89 0.57 1r7iA1 ILE 277 H -0.02 0.35 -0.22 -0.55 8.25 7.81 1r7iA1 ILE 277 HA 0.01 0.05 0.33 -0.75 4.18 3.81 1r7iA1 ILE 277 HB 0.11 0.12 0.11 -0.04 1.89 2.19 1r7iA1 ILE 277 HG12 0.01 0.33 -0.12 -0.04 1.49 1.67 1r7iA1 ILE 277 HG13 0.06 -0.09 -0.13 -0.04 1.21 1.00 1r7iA1 ILE 277 HG23 0.12 0.01 -0.43 -0.04 0.93 0.58 1r7iA1 ILE 277 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.67 1r7iA1 VAL 278 H 0.01 0.58 0.00 -0.55 8.24 8.29 1r7iA1 VAL 278 HA 0.16 0.03 0.41 -0.75 4.13 3.97 1r7iA1 VAL 278 HB -0.08 0.14 0.19 -0.04 2.12 2.33 1r7iA1 VAL 278 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.79 1r7iA1 VAL 278 HG23 -0.15 0.01 0.06 -0.04 0.95 0.82 1r7iA1 ALA 279 H -0.05 0.45 -0.26 -0.55 8.40 7.99 1r7iA1 ALA 279 HA 0.00 -0.04 0.28 -0.75 4.34 3.83 1r7iA1 ALA 279 HB3 -0.12 0.02 -0.04 -0.04 1.41 1.22 1r7iA1 THR 280 H -0.01 0.33 -0.54 -0.55 8.28 7.51 1r7iA1 THR 280 HA 0.01 0.19 0.89 -0.75 4.39 4.72 1r7iA1 THR 280 HB -0.00 -0.00 0.21 -0.04 4.32 4.48 1r7iA1 THR 280 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.11 1r7iA1 GLY 281 H 0.00 0.55 -0.37 -0.55 8.43 8.06 1r7iA1 GLY 281 HA2 0.05 -0.00 0.28 -0.51 4.01 3.82 1r7iA1 GLY 281 HA3 0.03 0.04 0.12 -0.51 4.01 3.69 1r7iA1 ASN 282 H 0.05 0.55 -0.24 -0.55 8.53 8.35 1r7iA1 ASN 282 HA 0.02 0.06 0.74 -0.75 4.76 4.83 1r7iA1 ASN 282 HB2 0.04 0.14 0.03 -0.04 2.88 3.04 1r7iA1 ASN 282 HB3 0.02 -0.06 0.01 -0.04 2.79 2.71 1r7iA1 ASN 282 HD21 -0.00 0.38 0.13 -0.04 7.03 7.50 1r7iA1 ASN 282 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 1r7iA1 ASP 283 H -0.01 0.12 0.13 -0.55 8.40 8.09 1r7iA1 ASP 283 HA -0.15 0.10 0.53 -0.75 4.63 4.36 1r7iA1 ASP 283 HB2 -0.08 0.06 0.15 -0.04 2.71 2.79 1r7iA1 ASP 283 HB3 -0.07 0.04 0.24 -0.04 2.70 2.87 1r7iA1 TRP 284 H -0.06 0.28 0.19 -0.55 7.97 7.83 1r7iA1 TRP 284 HA -0.02 0.15 0.50 -0.75 4.62 4.50 1r7iA1 TRP 284 HB2 -0.01 0.02 0.12 -0.04 3.23 3.32 1r7iA1 TRP 284 HB3 -0.01 0.12 0.07 -0.04 3.23 3.37 1r7iA1 TRP 284 HD1 0.01 -0.03 -0.26 -0.04 7.22 6.90 1r7iA1 TRP 284 HE1 -0.00 0.02 -0.06 -0.04 10.20 10.12 1r7iA1 TRP 284 HE3 -0.01 0.11 0.06 -0.04 7.59 7.71 1r7iA1 TRP 284 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.37 1r7iA1 TRP 284 HZ3 -0.00 0.05 0.01 -0.04 7.13 7.15 1r7iA1 TRP 284 HH2 -0.02 0.02 -0.01 -0.04 7.19 7.14 1r7iA1 ARG 285 H -0.66 0.09 -0.11 -0.55 8.46 7.23 1r7iA1 ARG 285 HA -0.07 0.15 0.49 -0.75 4.34 4.16 1r7iA1 ARG 285 HB2 -0.34 -0.04 0.07 -0.04 1.90 1.55 1r7iA1 ARG 285 HB3 -0.16 0.05 -0.01 -0.04 1.80 1.64 1r7iA1 ARG 285 HG2 -0.24 0.06 0.01 -0.04 1.67 1.46 1r7iA1 ARG 285 HG3 -0.20 0.05 0.02 -0.04 1.67 1.49 1r7iA1 ARG 285 HD2 -0.76 0.08 0.00 -0.04 3.22 2.51 1r7iA1 ARG 285 HD3 -2.01 -0.12 0.02 -0.04 3.22 1.07 1r7iA1 ALA 286 H -0.13 0.10 -0.27 -0.55 8.40 7.55 1r7iA1 ALA 286 HA -0.04 0.05 0.41 -0.75 4.34 4.00 1r7iA1 ALA 286 HB3 -0.05 0.06 0.09 -0.04 1.41 1.47 1r7iA1 VAL 287 H 0.01 0.23 -0.22 -0.55 8.24 7.71 1r7iA1 VAL 287 HA -0.01 0.13 0.43 -0.75 4.13 3.92 1r7iA1 VAL 287 HB 0.07 0.02 0.05 -0.04 2.12 2.21 1r7iA1 VAL 287 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 1r7iA1 VAL 287 HG23 0.01 0.06 -0.02 -0.04 0.95 0.97 1r7iA1 GLU 288 H 0.07 0.36 -0.25 -0.55 8.60 8.23 1r7iA1 GLU 288 HA -0.01 0.06 0.46 -0.75 4.29 4.05 1r7iA1 GLU 288 HB2 0.13 0.03 0.23 -0.04 2.09 2.44 1r7iA1 GLU 288 HB3 0.20 -0.03 -0.01 -0.04 1.99 2.11 1r7iA1 GLU 288 HG2 0.20 0.04 0.09 -0.04 2.34 2.63 1r7iA1 GLU 288 HG3 0.33 -0.06 0.01 -0.04 2.34 2.58 1r7iA1 ALA 289 H 0.04 0.62 -0.04 -0.55 8.40 8.47 1r7iA1 ALA 289 HA 0.11 0.01 0.41 -0.75 4.34 4.12 1r7iA1 ALA 289 HB3 0.03 0.00 0.08 -0.04 1.41 1.48 1r7iA1 GLY 290 H 0.01 0.51 -0.16 -0.55 8.43 8.25 1r7iA1 GLY 290 HA2 0.04 -0.06 0.44 -0.51 4.01 3.92 1r7iA1 GLY 290 HA3 0.00 0.12 0.38 -0.51 4.01 3.99 1r7iA1 ALA 291 H -0.03 0.38 -0.32 -0.55 8.40 7.89 1r7iA1 ALA 291 HA -0.02 0.07 0.47 -0.75 4.34 4.11 1r7iA1 ALA 291 HB3 -0.17 0.03 0.14 -0.04 1.41 1.36 1r7iA1 HIS 292 H -0.03 0.58 0.01 -0.55 8.41 8.42 1r7iA1 HIS 292 HA 0.15 0.08 0.48 -0.75 4.63 4.59 1r7iA1 HIS 292 HB2 0.10 0.03 0.09 -0.04 3.26 3.45 1r7iA1 HIS 292 HB3 0.22 -0.03 -0.01 -0.04 3.20 3.34 1r7iA1 HIS 292 HD2 0.08 -0.02 -0.05 -0.04 6.97 6.93 1r7iA1 HIS 292 HE1 0.13 -0.01 -0.15 -0.04 7.75 7.68 1r7iA1 ALA 293 H 0.15 0.56 -0.12 -0.55 8.40 8.44 1r7iA1 ALA 293 HA 0.12 0.02 0.37 -0.75 4.34 4.09 1r7iA1 ALA 293 HB3 0.09 -0.01 0.06 -0.04 1.41 1.51 1r7iA1 TYR 294 H 0.19 0.42 -0.38 -0.55 8.29 7.97 1r7iA1 TYR 294 HA 0.01 -0.03 0.40 -0.75 4.56 4.18 1r7iA1 TYR 294 HB2 0.00 0.07 0.17 -0.04 3.06 3.26 1r7iA1 TYR 294 HB3 -0.01 0.20 0.16 -0.04 2.98 3.29 1r7iA1 TYR 294 HD2 -0.00 -0.00 -0.01 -0.04 7.15 7.09 1r7iA1 TYR 294 HE2 -0.00 0.08 -0.01 -0.04 6.85 6.88 1r7iA1 ALA 295 H 0.08 0.28 -0.34 -0.55 8.40 7.87 1r7iA1 ALA 295 HA -0.14 0.08 0.37 -0.75 4.34 3.90 1r7iA1 ALA 295 HB3 -0.25 0.09 0.11 -0.04 1.41 1.32 1r7iA1 CYS 296 H -0.03 0.39 -0.52 -0.55 8.50 7.80 1r7iA1 CYS 296 HA -0.10 0.36 0.73 -0.75 4.58 4.81 1r7iA1 CYS 296 HB2 0.05 -0.07 -0.06 -0.04 2.97 2.84 1r7iA1 CYS 296 HB3 0.12 -0.09 -0.13 -0.04 2.97 2.83 1r7iA1 ARG 297 H -0.15 0.45 -0.25 -0.55 8.46 7.96 1r7iA1 ARG 297 HA -0.04 0.05 0.36 -0.75 4.34 3.96 1r7iA1 ARG 297 HB2 -0.10 -0.06 0.05 -0.04 1.90 1.74 1r7iA1 ARG 297 HB3 -0.18 0.04 0.15 -0.04 1.80 1.77 1r7iA1 ARG 297 HG2 -0.32 0.14 0.09 -0.04 1.67 1.53 1r7iA1 ARG 297 HG3 -0.18 -0.06 -0.08 -0.04 1.67 1.31 1r7iA1 ARG 297 HD2 -0.30 -0.09 0.00 -0.04 3.22 2.79 1r7iA1 ARG 297 HD3 -1.23 0.10 0.09 -0.04 3.22 2.14 1r7iA1 SER 298 H -0.07 0.18 -0.26 -0.55 8.46 7.76 1r7iA1 SER 298 HA -0.02 0.10 0.45 -0.75 4.49 4.26 1r7iA1 SER 298 HB2 -0.01 -0.00 0.12 -0.04 3.95 4.02 1r7iA1 SER 298 HB3 -0.04 0.02 0.07 -0.04 3.93 3.94 1r7iA1 GLY 299 H 0.00 0.48 -0.63 -0.55 8.43 7.74 1r7iA1 GLY 299 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 1r7iA1 GLY 299 HA3 0.03 0.14 0.78 -0.51 4.01 4.45 1r7iA1 HIS 300 H 0.08 0.08 -0.35 -0.55 8.41 7.68 1r7iA1 HIS 300 HA 0.02 0.11 0.89 -0.75 4.63 4.89 1r7iA1 HIS 300 HB2 -0.00 0.01 -0.09 -0.04 3.26 3.13 1r7iA1 HIS 300 HB3 -0.02 -0.03 0.01 -0.04 3.20 3.11 1r7iA1 HIS 300 HD2 -0.05 -0.08 -0.15 -0.04 6.97 6.65 1r7iA1 HIS 300 HE1 0.01 0.19 -0.06 -0.04 7.75 7.85 1r7iA1 TYR 301 H -0.11 0.11 0.08 -0.55 8.29 7.82 1r7iA1 TYR 301 HA -0.14 0.07 0.34 -0.75 4.56 4.08 1r7iA1 TYR 301 HB2 -0.14 -0.02 0.08 -0.04 3.06 2.94 1r7iA1 TYR 301 HB3 -0.25 -0.07 0.18 -0.04 2.98 2.80 1r7iA1 TYR 301 HD2 -0.11 -0.05 -0.09 -0.04 7.15 6.86 1r7iA1 TYR 301 HE2 0.02 -0.09 -0.28 -0.04 6.85 6.45 1r7iA1 GLY 302 H -0.45 0.68 0.31 -0.55 8.43 8.42 1r7iA1 GLY 302 HA2 -0.25 0.22 0.89 -0.51 4.01 4.37 1r7iA1 GLY 302 HA3 -0.14 0.04 0.35 -0.51 4.01 3.74 1r7iA1 SER 303 H -0.09 0.15 0.11 -0.55 8.46 8.09 1r7iA1 SER 303 HA -0.03 0.02 0.65 -0.75 4.49 4.38 1r7iA1 SER 303 HB2 -0.23 -0.05 -0.04 -0.04 3.95 3.59 1r7iA1 SER 303 HB3 0.08 0.05 0.11 -0.04 3.93 4.13 1r7iA1 LEU 304 H 0.10 0.06 0.20 -0.55 8.37 8.19 1r7iA1 LEU 304 HA 0.06 0.15 0.55 -0.75 4.35 4.35 1r7iA1 LEU 304 HB2 0.09 -0.09 0.13 -0.04 1.64 1.73 1r7iA1 LEU 304 HB3 0.07 0.02 0.03 -0.04 1.64 1.71 1r7iA1 LEU 304 HG 0.02 0.00 0.06 -0.04 1.64 1.68 1r7iA1 LEU 304 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 1r7iA1 LEU 304 HD23 0.17 0.06 0.04 -0.04 0.89 1.11 1r7iA1 THR 305 H 0.20 -0.07 -0.07 -0.55 8.28 7.80 1r7iA1 THR 305 HA -0.06 0.27 0.93 -0.75 4.39 4.78 1r7iA1 THR 305 HB -0.20 0.05 0.13 -0.04 4.32 4.26 1r7iA1 THR 305 HG23 0.08 -0.01 -0.01 -0.04 1.22 1.24 1r7iA1 THR 306 H -0.49 0.37 0.36 -0.55 8.28 7.97 1r7iA1 THR 306 HA -0.80 0.18 0.80 -0.75 4.39 3.82 1r7iA1 THR 306 HB -0.25 0.01 0.02 -0.04 4.32 4.06 1r7iA1 THR 306 HG23 -0.03 0.03 -0.21 -0.04 1.22 0.96 1r7iA1 TRP 307 H -1.21 0.26 0.15 -0.55 7.97 6.63 1r7iA1 TRP 307 HA -0.18 0.30 0.92 -0.75 4.62 4.91 1r7iA1 TRP 307 HB2 -0.24 -0.04 0.03 -0.04 3.23 2.94 1r7iA1 TRP 307 HB3 -0.07 0.01 -0.08 -0.04 3.23 3.05 1r7iA1 TRP 307 HD1 -0.05 -0.02 -0.27 -0.04 7.22 6.84 1r7iA1 TRP 307 HE1 0.07 -0.02 -0.18 -0.04 10.20 10.03 1r7iA1 TRP 307 HE3 -0.04 0.00 -0.25 -0.04 7.59 7.26 1r7iA1 TRP 307 HZ2 0.02 0.06 -0.09 -0.04 7.44 7.39 1r7iA1 TRP 307 HZ3 -0.03 -0.02 -0.26 -0.04 7.13 6.78 1r7iA1 TRP 307 HH2 0.01 0.01 -0.14 -0.04 7.19 7.04 1r7iA1 GLU 308 H 0.12 0.58 0.34 -0.55 8.60 9.10 1r7iA1 GLU 308 HA 0.11 0.14 0.76 -0.75 4.29 4.55 1r7iA1 GLU 308 HB2 0.01 -0.01 -0.09 -0.04 2.09 1.97 1r7iA1 GLU 308 HB3 0.04 0.01 0.03 -0.04 1.99 2.04 1r7iA1 GLU 308 HG2 0.05 0.05 -0.07 -0.04 2.34 2.32 1r7iA1 GLU 308 HG3 -0.05 -0.11 -0.68 -0.04 2.34 1.46 1r7iA1 LYS 309 H 0.07 0.22 0.14 -0.55 8.42 8.30 1r7iA1 LYS 309 HA 0.09 0.29 0.82 -0.75 4.32 4.76 1r7iA1 LYS 309 HB2 0.07 -0.02 -0.05 -0.04 1.87 1.82 1r7iA1 LYS 309 HB3 0.05 -0.03 0.12 -0.04 1.79 1.90 1r7iA1 LYS 309 HG2 0.04 0.09 -0.18 -0.04 1.46 1.37 1r7iA1 LYS 309 HG3 0.06 0.10 -0.33 -0.04 1.46 1.25 1r7iA1 LYS 309 HD2 0.04 -0.00 0.02 -0.04 1.69 1.71 1r7iA1 LYS 309 HD3 0.05 -0.03 -0.05 -0.04 1.68 1.61 1r7iA1 LYS 309 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.95 1r7iA1 LYS 309 HE3 0.03 0.03 -0.04 -0.04 2.99 2.97 1r7iA1 ASP 310 H 0.06 0.67 0.15 -0.55 8.40 8.73 1r7iA1 ASP 310 HA 0.01 0.19 0.60 -0.75 4.63 4.68 1r7iA1 ASP 310 HB2 -0.00 -0.06 0.16 -0.04 2.71 2.77 1r7iA1 ASP 310 HB3 0.02 0.12 0.03 -0.04 2.70 2.83 1r7iA1 ASN 311 H -0.02 0.17 0.14 -0.55 8.53 8.27 1r7iA1 ASN 311 HA -0.02 0.15 0.38 -0.75 4.76 4.51 1r7iA1 ASN 311 HB2 -0.04 -0.02 0.12 -0.04 2.88 2.90 1r7iA1 ASN 311 HB3 -0.03 0.04 0.05 -0.04 2.79 2.81 1r7iA1 ASN 311 HD21 -0.01 0.03 0.02 -0.04 7.03 7.03 1r7iA1 ASN 311 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 1r7iA1 ASN 312 H -0.15 0.03 -0.28 -0.55 8.53 7.57 1r7iA1 ASN 312 HA -0.12 0.26 0.85 -0.75 4.76 5.00 1r7iA1 ASN 312 HB2 -0.76 -0.05 0.03 -0.04 2.88 2.05 1r7iA1 ASN 312 HB3 -0.38 0.03 0.16 -0.04 2.79 2.56 1r7iA1 ASN 312 HD21 -0.07 0.01 -0.04 -0.04 7.03 6.89 1r7iA1 ASN 312 HD22 -0.10 0.03 0.02 -0.04 7.74 7.65 1r7iA1 GLY 313 H -0.06 0.56 -0.38 -0.55 8.43 8.01 1r7iA1 GLY 313 HA2 0.02 0.08 0.24 -0.51 4.01 3.84 1r7iA1 GLY 313 HA3 0.02 0.07 0.49 -0.51 4.01 4.08 1r7iA1 HIS 314 H -0.05 -0.10 -0.37 -0.55 8.41 7.35 1r7iA1 HIS 314 HA 0.02 0.12 0.64 -0.75 4.63 4.65 1r7iA1 HIS 314 HB2 0.01 -0.13 -0.02 -0.04 3.26 3.08 1r7iA1 HIS 314 HB3 0.01 0.16 -0.07 -0.04 3.20 3.26 1r7iA1 HIS 314 HD2 0.00 0.02 -0.21 -0.04 6.97 6.75 1r7iA1 HIS 314 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.71 1r7iA1 LEU 315 H 0.09 0.55 0.36 -0.55 8.37 8.82 1r7iA1 LEU 315 HA 0.14 0.21 0.72 -0.75 4.35 4.67 1r7iA1 LEU 315 HB2 0.06 -0.02 0.08 -0.04 1.64 1.72 1r7iA1 LEU 315 HB3 0.07 -0.02 0.20 -0.04 1.64 1.85 1r7iA1 LEU 315 HG 0.42 -0.01 -0.27 -0.04 1.64 1.74 1r7iA1 LEU 315 HD13 0.16 0.03 -0.06 -0.04 0.93 1.03 1r7iA1 LEU 315 HD23 -0.17 -0.01 -0.11 -0.04 0.89 0.57 1r7iA1 VAL 316 H 0.17 0.70 0.40 -0.55 8.24 8.96 1r7iA1 VAL 316 HA 0.07 0.32 1.09 -0.75 4.13 4.86 1r7iA1 VAL 316 HB -0.04 0.07 0.03 -0.04 2.12 2.15 1r7iA1 VAL 316 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.78 1r7iA1 VAL 316 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 1r7iA1 GLY 317 H -0.20 0.39 0.28 -0.55 8.43 8.35 1r7iA1 GLY 317 HA2 -1.05 0.37 1.17 -0.51 4.01 4.00 1r7iA1 GLY 317 HA3 -2.26 -0.02 0.37 -0.51 4.01 1.59 1r7iA1 THR 318 H -0.73 0.39 0.43 -0.55 8.28 7.82 1r7iA1 THR 318 HA -0.21 0.42 1.09 -0.75 4.39 4.93 1r7iA1 THR 318 HB -0.12 0.02 0.10 -0.04 4.32 4.27 1r7iA1 THR 318 HG23 -0.17 0.00 -0.24 -0.04 1.22 0.77 1r7iA1 LEU 319 H -0.09 0.46 0.24 -0.55 8.37 8.43 1r7iA1 LEU 319 HA -0.06 0.20 0.67 -0.75 4.35 4.41 1r7iA1 LEU 319 HB2 -0.04 0.00 -0.09 -0.04 1.64 1.48 1r7iA1 LEU 319 HB3 -0.04 -0.02 0.07 -0.04 1.64 1.61 1r7iA1 LEU 319 HG -0.03 -0.02 -0.27 -0.04 1.64 1.28 1r7iA1 LEU 319 HD13 0.01 0.01 -0.18 -0.04 0.93 0.73 1r7iA1 LEU 319 HD23 -0.01 0.06 -0.10 -0.04 0.89 0.79 1r7iA1 GLU 320 H -0.00 0.41 0.16 -0.55 8.60 8.63 1r7iA1 GLU 320 HA -0.04 0.38 1.06 -0.75 4.29 4.94 1r7iA1 GLU 320 HB2 -0.01 -0.06 0.00 -0.04 2.09 1.99 1r7iA1 GLU 320 HB3 0.04 0.02 0.11 -0.04 1.99 2.13 1r7iA1 GLU 320 HG2 0.02 0.01 -0.24 -0.04 2.34 2.08 1r7iA1 GLU 320 HG3 -0.03 0.02 -0.06 -0.04 2.34 2.23 1r7iA1 MET 321 H -0.11 0.42 0.29 -0.55 8.47 8.52 1r7iA1 MET 321 HA -0.49 0.12 0.52 -0.75 4.52 3.91 1r7iA1 MET 321 HB2 -0.12 0.04 0.10 -0.04 2.15 2.13 1r7iA1 MET 321 HB3 -0.03 0.09 -0.26 -0.04 2.03 1.79 1r7iA1 MET 321 HG2 -0.07 -0.06 -0.21 -0.04 2.63 2.24 1r7iA1 MET 321 HG3 -0.10 0.15 -0.40 -0.04 2.56 2.17 1r7iA1 MET 321 HE3 -0.06 0.00 -0.04 -0.04 2.10 1.96 1r7iA1 PRO 322 HA -0.19 0.29 0.55 -0.51 4.44 4.58 1r7iA1 PRO 322 HB2 -0.11 -0.07 -0.05 -0.04 2.28 2.01 1r7iA1 PRO 322 HB3 -0.19 0.13 -0.33 -0.04 2.02 1.59 1r7iA1 PRO 322 HG2 -0.13 -0.03 -0.20 -0.04 2.03 1.63 1r7iA1 PRO 322 HG3 -0.15 0.01 -0.09 -0.04 2.03 1.76 1r7iA1 PRO 322 HD2 -0.45 0.13 0.18 -0.04 3.68 3.51 1r7iA1 PRO 322 HD3 -1.35 0.10 0.04 -0.04 3.65 2.40 1r7iA1 MET 323 H -0.09 0.59 0.19 -0.55 8.47 8.61 1r7iA1 MET 323 HA -0.06 0.14 0.71 -0.75 4.52 4.55 1r7iA1 MET 323 HB2 -0.08 0.07 -0.25 -0.04 2.15 1.85 1r7iA1 MET 323 HB3 -0.06 -0.03 0.09 -0.04 2.03 1.98 1r7iA1 MET 323 HG2 -0.06 0.06 0.05 -0.04 2.63 2.64 1r7iA1 MET 323 HG3 -0.05 -0.08 -0.10 -0.04 2.56 2.29 1r7iA1 MET 323 HE3 -0.03 -0.03 -0.27 -0.04 2.10 1.73 1r7iA1 PRO 324 HA -0.04 0.14 0.64 -0.51 4.44 4.68 1r7iA1 PRO 324 HB2 -0.03 -0.03 0.07 -0.04 2.28 2.25 1r7iA1 PRO 324 HB3 -0.04 0.03 0.10 -0.04 2.02 2.07 1r7iA1 PRO 324 HG2 -0.03 -0.07 0.08 -0.04 2.03 1.97 1r7iA1 PRO 324 HG3 -0.03 0.05 0.02 -0.04 2.03 2.03 1r7iA1 PRO 324 HD2 -0.04 0.13 -0.02 -0.04 3.68 3.71 1r7iA1 PRO 324 HD3 -0.05 0.09 -0.10 -0.04 3.65 3.54 1r7iA1 VAL 325 H -0.03 0.35 0.21 -0.55 8.24 8.21 1r7iA1 VAL 325 HA -0.02 0.09 0.77 -0.75 4.13 4.22 1r7iA1 VAL 325 HB -0.01 -0.02 0.07 -0.04 2.12 2.11 1r7iA1 VAL 325 HG13 -0.03 0.05 -0.37 -0.04 0.97 0.57 1r7iA1 VAL 325 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.66 1r7iA1 GLY 326 H -0.01 0.24 0.12 -0.55 8.43 8.24 1r7iA1 GLY 326 HA2 -0.01 0.29 0.72 -0.51 4.01 4.50 1r7iA1 GLY 326 HA3 -0.01 -0.20 0.20 -0.51 4.01 3.48 1r7iA1 LEU 327 H -0.01 0.61 0.35 -0.55 8.37 8.78 1r7iA1 LEU 327 HA -0.00 0.24 0.82 -0.75 4.35 4.66 1r7iA1 LEU 327 HB2 -0.00 -0.07 0.05 -0.04 1.64 1.57 1r7iA1 LEU 327 HB3 -0.00 0.08 0.00 -0.04 1.64 1.68 1r7iA1 LEU 327 HG -0.01 -0.16 -0.27 -0.04 1.64 1.15 1r7iA1 LEU 327 HD13 -0.01 -0.00 -0.43 -0.04 0.93 0.45 1r7iA1 LEU 327 HD23 -0.01 0.05 -0.18 -0.04 0.89 0.71 1r7iA1 VAL 328 H -0.00 0.00 0.08 -0.55 8.24 7.77 1r7iA1 VAL 328 HA 0.01 0.28 0.67 -0.75 4.13 4.33 1r7iA1 VAL 328 HB 0.00 -0.22 0.18 -0.04 2.12 2.04 1r7iA1 VAL 328 HG13 0.00 0.04 -0.11 -0.04 0.97 0.86 1r7iA1 VAL 328 HG23 -0.00 -0.02 -0.10 -0.04 0.95 0.79 1r7iA1 GLY 329 H 0.00 0.10 0.07 -0.55 8.43 8.05 1r7iA1 GLY 329 HA2 -0.00 -0.05 0.45 -0.51 4.01 3.90 1r7iA1 GLY 329 HA3 -0.00 -0.08 0.23 -0.51 4.01 3.65 1r7iA1 GLY 330 H 0.00 0.07 0.15 -0.55 8.43 8.11 1r7iA1 GLY 330 HA2 0.01 0.10 0.38 -0.51 4.01 3.98 1r7iA1 GLY 330 HA3 0.00 -0.01 0.45 -0.51 4.01 3.95 1r7iA1 ALA 331 H 0.03 0.19 0.26 -0.55 8.40 8.33 1r7iA1 ALA 331 HA 0.07 0.00 0.55 -0.75 4.34 4.20 1r7iA1 ALA 331 HB3 0.08 0.09 0.16 -0.04 1.41 1.70 1r7iA1 THR 332 H 0.03 0.37 -0.09 -0.55 8.28 8.03 1r7iA1 THR 332 HA 0.04 0.14 0.42 -0.75 4.39 4.23 1r7iA1 THR 332 HB 0.02 0.29 -0.10 -0.04 4.32 4.48 1r7iA1 THR 332 HG23 0.01 0.02 -0.13 -0.04 1.22 1.08 1r7iA1 LYS 333 H 0.03 0.12 -0.53 -0.55 8.42 7.49 1r7iA1 LYS 333 HA 0.03 0.26 0.76 -0.75 4.32 4.62 1r7iA1 LYS 333 HB2 0.02 -0.07 -0.15 -0.04 1.87 1.63 1r7iA1 LYS 333 HB3 0.02 -0.00 -0.15 -0.04 1.79 1.61 1r7iA1 LYS 333 HG2 0.01 0.11 -0.12 -0.04 1.46 1.43 1r7iA1 LYS 333 HG3 0.01 -0.12 -0.07 -0.04 1.46 1.24 1r7iA1 LYS 333 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.56 1r7iA1 LYS 333 HD3 0.02 0.07 0.05 -0.04 1.68 1.78 1r7iA1 LYS 333 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1r7iA1 LYS 333 HE3 0.01 0.13 -0.00 -0.04 2.99 3.09 1r7iA1 THR 334 H 0.04 0.23 0.03 -0.55 8.28 8.03 1r7iA1 THR 334 HA 0.02 0.11 0.43 -0.75 4.39 4.19 1r7iA1 THR 334 HB 0.01 -0.02 0.06 -0.04 4.32 4.33 1r7iA1 THR 334 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1r7iA1 HIS 335 H 0.13 0.35 -0.37 -0.55 8.41 7.97 1r7iA1 HIS 335 HA 0.02 0.18 0.84 -0.75 4.63 4.92 1r7iA1 HIS 335 HB2 0.04 0.02 0.12 -0.04 3.26 3.39 1r7iA1 HIS 335 HB3 0.04 0.03 0.17 -0.04 3.20 3.39 1r7iA1 HIS 335 HD2 0.06 0.01 0.01 -0.04 6.97 7.01 1r7iA1 HIS 335 HE1 0.00 0.03 -0.03 -0.04 7.75 7.71 1r7iA1 PRO 336 HA 0.06 0.10 0.37 -0.51 4.44 4.46 1r7iA1 PRO 336 HB2 0.03 0.02 0.07 -0.04 2.28 2.36 1r7iA1 PRO 336 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 1r7iA1 PRO 336 HG2 -0.05 0.23 0.23 -0.04 2.03 2.41 1r7iA1 PRO 336 HG3 -0.01 0.03 0.12 -0.04 2.03 2.13 1r7iA1 PRO 336 HD2 -0.24 0.01 0.22 -0.04 3.68 3.63 1r7iA1 PRO 336 HD3 -0.10 0.42 0.43 -0.04 3.65 4.36 1r7iA1 LEU 337 H 0.65 0.09 -0.27 -0.55 8.37 8.29 1r7iA1 LEU 337 HA 0.00 0.11 0.57 -0.75 4.35 4.28 1r7iA1 LEU 337 HB2 -0.12 -0.02 0.03 -0.04 1.64 1.49 1r7iA1 LEU 337 HB3 -0.10 0.07 0.02 -0.04 1.64 1.59 1r7iA1 LEU 337 HG 0.18 -0.07 -0.02 -0.04 1.64 1.69 1r7iA1 LEU 337 HD13 -0.11 0.01 0.01 -0.04 0.93 0.80 1r7iA1 LEU 337 HD23 -0.13 0.06 -0.11 -0.04 0.89 0.67 1r7iA1 ALA 338 H 0.07 0.11 -0.23 -0.55 8.40 7.80 1r7iA1 ALA 338 HA -0.01 0.35 0.58 -0.75 4.34 4.50 1r7iA1 ALA 338 HB3 0.02 0.04 -0.05 -0.04 1.41 1.38 1r7iA1 GLN 339 H 0.07 0.44 -0.12 -0.55 8.47 8.31 1r7iA1 GLN 339 HA 0.03 0.10 0.45 -0.75 4.36 4.18 1r7iA1 GLN 339 HB2 0.04 0.04 0.10 -0.04 2.15 2.29 1r7iA1 GLN 339 HB3 0.03 -0.08 0.00 -0.04 2.02 1.93 1r7iA1 GLN 339 HG2 0.05 0.15 0.02 -0.04 2.40 2.57 1r7iA1 GLN 339 HG3 0.03 -0.03 0.00 -0.04 2.39 2.35 1r7iA1 GLN 339 HE21 0.02 -0.04 0.03 -0.04 6.97 6.93 1r7iA1 GLN 339 HE22 0.02 -0.05 0.02 -0.04 7.69 7.64 1r7iA1 LEU 340 H 0.04 0.31 -0.34 -0.55 8.37 7.84 1r7iA1 LEU 340 HA 0.02 0.01 0.48 -0.75 4.35 4.10 1r7iA1 LEU 340 HB2 -0.00 0.02 0.13 -0.04 1.64 1.76 1r7iA1 LEU 340 HB3 -0.01 0.07 0.19 -0.04 1.64 1.85 1r7iA1 LEU 340 HG 0.04 0.00 -0.24 -0.04 1.64 1.40 1r7iA1 LEU 340 HD13 0.01 -0.03 0.02 -0.04 0.93 0.90 1r7iA1 LEU 340 HD23 -0.08 -0.00 -0.05 -0.04 0.89 0.71 1r7iA1 SER 341 H 0.08 0.71 -0.07 -0.55 8.46 8.63 1r7iA1 SER 341 HA 0.14 -0.05 0.40 -0.75 4.49 4.22 1r7iA1 SER 341 HB2 0.05 0.20 0.20 -0.04 3.95 4.36 1r7iA1 SER 341 HB3 0.03 -0.09 -0.07 -0.04 3.93 3.76 1r7iA1 LEU 342 H 0.03 0.59 -0.16 -0.55 8.37 8.28 1r7iA1 LEU 342 HA 0.00 -0.05 0.43 -0.75 4.35 3.97 1r7iA1 LEU 342 HB2 0.02 0.17 0.15 -0.04 1.64 1.93 1r7iA1 LEU 342 HB3 0.01 -0.05 0.07 -0.04 1.64 1.63 1r7iA1 LEU 342 HG 0.01 0.26 0.14 -0.04 1.64 2.01 1r7iA1 LEU 342 HD13 0.01 -0.02 0.08 -0.04 0.93 0.96 1r7iA1 LEU 342 HD23 -0.00 -0.03 0.03 -0.04 0.89 0.84 1r7iA1 ARG 343 H 0.03 0.32 -0.43 -0.55 8.46 7.82 1r7iA1 ARG 343 HA 0.01 0.00 0.43 -0.75 4.34 4.03 1r7iA1 ARG 343 HB2 0.02 0.08 0.23 -0.04 1.90 2.19 1r7iA1 ARG 343 HB3 0.03 0.05 0.13 -0.04 1.80 1.96 1r7iA1 ARG 343 HG2 0.02 -0.05 -0.03 -0.04 1.67 1.57 1r7iA1 ARG 343 HG3 0.01 0.01 0.06 -0.04 1.67 1.71 1r7iA1 ARG 343 HD2 0.01 -0.07 0.00 -0.04 3.22 3.12 1r7iA1 ARG 343 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 1r7iA1 ILE 344 H 0.04 0.52 0.00 -0.55 8.25 8.26 1r7iA1 ILE 344 HA 0.02 -0.01 0.34 -0.75 4.18 3.79 1r7iA1 ILE 344 HB 0.05 0.09 0.15 -0.04 1.89 2.14 1r7iA1 ILE 344 HG12 0.06 -0.04 -0.04 -0.04 1.49 1.43 1r7iA1 ILE 344 HG13 0.06 0.08 0.01 -0.04 1.21 1.33 1r7iA1 ILE 344 HG23 0.02 0.01 -0.20 -0.04 0.93 0.71 1r7iA1 ILE 344 HD13 0.16 -0.04 -0.11 -0.04 0.88 0.85 1r7iA1 LEU 345 H 0.00 0.53 -0.14 -0.55 8.37 8.22 1r7iA1 LEU 345 HA -0.03 0.14 0.52 -0.75 4.35 4.23 1r7iA1 LEU 345 HB2 -0.02 0.01 0.19 -0.04 1.64 1.79 1r7iA1 LEU 345 HB3 -0.03 -0.13 0.01 -0.04 1.64 1.44 1r7iA1 LEU 345 HG -0.03 0.11 0.10 -0.04 1.64 1.78 1r7iA1 LEU 345 HD13 -0.04 -0.04 -0.09 -0.04 0.93 0.72 1r7iA1 LEU 345 HD23 -0.08 0.03 0.07 -0.04 0.89 0.87 1r7iA1 GLY 346 H -0.00 0.57 -0.11 -0.55 8.43 8.34 1r7iA1 GLY 346 HA2 0.00 0.04 0.31 -0.51 4.01 3.85 1r7iA1 GLY 346 HA3 -0.00 0.09 0.52 -0.51 4.01 4.11 1r7iA1 VAL 347 H -0.01 0.10 -0.12 -0.55 8.24 7.66 1r7iA1 VAL 347 HA -0.01 0.05 0.45 -0.75 4.13 3.86 1r7iA1 VAL 347 HB -0.02 -0.07 -0.06 -0.04 2.12 1.93 1r7iA1 VAL 347 HG13 -0.03 0.00 -0.19 -0.04 0.97 0.72 1r7iA1 VAL 347 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 1r7iA1 LYS 348 H -0.01 0.06 0.20 -0.55 8.42 8.12 1r7iA1 LYS 348 HA -0.00 0.26 0.87 -0.75 4.32 4.69 1r7iA1 LYS 348 HB2 -0.00 -0.05 0.07 -0.04 1.87 1.85 1r7iA1 LYS 348 HB3 -0.00 -0.03 0.12 -0.04 1.79 1.83 1r7iA1 LYS 348 HG2 -0.00 0.16 -0.04 -0.04 1.46 1.54 1r7iA1 LYS 348 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.40 1r7iA1 LYS 348 HD2 0.00 -0.08 -0.01 -0.04 1.69 1.56 1r7iA1 LYS 348 HD3 -0.00 0.15 -0.31 -0.04 1.68 1.48 1r7iA1 LYS 348 HE2 0.00 0.18 -0.08 -0.04 2.99 3.04 1r7iA1 LYS 348 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.87 1r7iA1 THR 349 H -0.01 0.11 0.11 -0.55 8.28 7.94 1r7iA1 THR 349 HA -0.01 0.26 0.76 -0.75 4.39 4.64 1r7iA1 THR 349 HB -0.01 -0.04 0.11 -0.04 4.32 4.33 1r7iA1 THR 349 HG23 -0.01 0.04 -0.16 -0.04 1.22 1.05 1r7iA1 ALA 350 H -0.01 0.22 0.12 -0.55 8.40 8.18 1r7iA1 ALA 350 HA -0.02 0.12 0.32 -0.75 4.34 4.01 1r7iA1 ALA 350 HB3 -0.02 0.09 0.07 -0.04 1.41 1.52 1r7iA1 GLN 351 H -0.02 0.12 -0.12 -0.55 8.47 7.91 1r7iA1 GLN 351 HA -0.03 0.15 0.41 -0.75 4.36 4.13 1r7iA1 GLN 351 HB2 -0.02 -0.04 0.02 -0.04 2.15 2.06 1r7iA1 GLN 351 HB3 -0.03 0.06 -0.02 -0.04 2.02 1.99 1r7iA1 GLN 351 HG2 -0.03 -0.05 0.05 -0.04 2.40 2.33 1r7iA1 GLN 351 HG3 -0.03 0.15 0.02 -0.04 2.39 2.49 1r7iA1 GLN 351 HE21 -0.05 -0.00 -0.18 -0.04 6.97 6.70 1r7iA1 GLN 351 HE22 -0.04 0.13 -0.06 -0.04 7.69 7.68 1r7iA1 ALA 352 H -0.02 0.09 -0.50 -0.55 8.40 7.42 1r7iA1 ALA 352 HA -0.02 0.10 0.41 -0.75 4.34 4.07 1r7iA1 ALA 352 HB3 -0.02 0.06 0.08 -0.04 1.41 1.49 1r7iA1 LEU 353 H -0.03 0.31 -0.22 -0.55 8.37 7.88 1r7iA1 LEU 353 HA -0.05 0.10 0.43 -0.75 4.35 4.07 1r7iA1 LEU 353 HB2 -0.03 0.02 0.03 -0.04 1.64 1.62 1r7iA1 LEU 353 HB3 -0.03 0.14 0.08 -0.04 1.64 1.79 1r7iA1 LEU 353 HG -0.04 -0.05 -0.27 -0.04 1.64 1.24 1r7iA1 LEU 353 HD13 -0.05 0.00 -0.02 -0.04 0.93 0.82 1r7iA1 LEU 353 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 1r7iA1 ALA 354 H -0.04 0.39 -0.27 -0.55 8.40 7.93 1r7iA1 ALA 354 HA -0.05 0.01 0.33 -0.75 4.34 3.87 1r7iA1 ALA 354 HB3 -0.05 0.05 0.07 -0.04 1.41 1.44 1r7iA1 GLU 355 H -0.04 0.45 -0.30 -0.55 8.60 8.16 1r7iA1 GLU 355 HA -0.05 0.01 0.41 -0.75 4.29 3.91 1r7iA1 GLU 355 HB2 -0.03 0.13 0.10 -0.04 2.09 2.25 1r7iA1 GLU 355 HB3 -0.02 -0.05 -0.02 -0.04 1.99 1.85 1r7iA1 GLU 355 HG2 -0.03 0.02 -0.02 -0.04 2.34 2.27 1r7iA1 GLU 355 HG3 -0.03 0.15 -0.01 -0.04 2.34 2.41 1r7iA1 ILE 356 H -0.07 0.40 -0.34 -0.55 8.25 7.68 1r7iA1 ILE 356 HA -0.13 0.01 0.38 -0.75 4.18 3.69 1r7iA1 ILE 356 HB -0.10 0.14 0.11 -0.04 1.89 1.99 1r7iA1 ILE 356 HG12 -0.07 -0.05 -0.05 -0.04 1.49 1.27 1r7iA1 ILE 356 HG13 -0.06 0.16 0.03 -0.04 1.21 1.31 1r7iA1 ILE 356 HG23 -0.21 -0.01 -0.16 -0.04 0.93 0.50 1r7iA1 ILE 356 HD13 -0.06 -0.00 -0.08 -0.04 0.88 0.70 1r7iA1 ALA 357 H -0.09 0.49 -0.28 -0.55 8.40 7.97 1r7iA1 ALA 357 HA -0.14 0.02 0.34 -0.75 4.34 3.82 1r7iA1 ALA 357 HB3 -0.07 0.04 0.04 -0.04 1.41 1.38 1r7iA1 VAL 358 H -0.08 0.51 -0.20 -0.55 8.24 7.92 1r7iA1 VAL 358 HA -0.06 0.02 0.40 -0.75 4.13 3.73 1r7iA1 VAL 358 HB -0.05 -0.00 -0.12 -0.04 2.12 1.91 1r7iA1 VAL 358 HG13 -0.06 0.03 -0.14 -0.04 0.97 0.76 1r7iA1 VAL 358 HG23 -0.05 0.04 -0.22 -0.04 0.95 0.67 1r7iA1 ALA 359 H -0.14 0.46 -0.37 -0.55 8.40 7.81 1r7iA1 ALA 359 HA -0.18 0.01 0.37 -0.75 4.34 3.78 1r7iA1 ALA 359 HB3 -0.42 0.04 0.03 -0.04 1.41 1.02 1r7iA1 VAL 360 H -0.25 0.54 -0.26 -0.55 8.24 7.72 1r7iA1 VAL 360 HA -0.10 0.02 0.40 -0.75 4.13 3.70 1r7iA1 VAL 360 HB -0.22 0.13 -0.00 -0.04 2.12 1.99 1r7iA1 VAL 360 HG13 -0.18 -0.04 -0.10 -0.04 0.97 0.61 1r7iA1 VAL 360 HG23 -0.76 0.09 -0.04 -0.04 0.95 0.19 1r7iA1 GLY 361 H -0.09 0.55 -0.21 -0.55 8.43 8.14 1r7iA1 GLY 361 HA2 -0.00 0.04 0.51 -0.51 4.01 4.05 1r7iA1 GLY 361 HA3 -0.02 0.07 0.28 -0.51 4.01 3.84 1r7iA1 LEU 362 H -0.00 0.57 -0.34 -0.55 8.37 8.05 1r7iA1 LEU 362 HA 0.14 0.00 0.36 -0.75 4.35 4.09 1r7iA1 LEU 362 HB2 0.03 0.04 -0.05 -0.04 1.64 1.62 1r7iA1 LEU 362 HB3 0.09 0.13 0.05 -0.04 1.64 1.87 1r7iA1 LEU 362 HG 0.31 -0.02 -0.38 -0.04 1.64 1.50 1r7iA1 LEU 362 HD13 -0.13 -0.03 -0.21 -0.04 0.93 0.52 1r7iA1 LEU 362 HD23 0.09 0.02 -0.42 -0.04 0.89 0.54 1r7iA1 ALA 363 H 0.11 0.54 -0.25 -0.55 8.40 8.25 1r7iA1 ALA 363 HA 0.31 0.01 0.36 -0.75 4.34 4.26 1r7iA1 ALA 363 HB3 0.29 0.04 0.06 -0.04 1.41 1.75 1r7iA1 GLN 364 H 0.10 0.52 -0.32 -0.55 8.47 8.23 1r7iA1 GLN 364 HA 0.08 -0.03 0.30 -0.75 4.36 3.95 1r7iA1 GLN 364 HB2 0.05 0.08 0.11 -0.04 2.15 2.35 1r7iA1 GLN 364 HB3 0.04 0.13 0.12 -0.04 2.02 2.27 1r7iA1 GLN 364 HG2 0.02 -0.02 -0.07 -0.04 2.40 2.29 1r7iA1 GLN 364 HG3 0.02 -0.05 -0.17 -0.04 2.39 2.15 1r7iA1 GLN 364 HE21 0.06 0.23 0.09 -0.04 6.97 7.31 1r7iA1 GLN 364 HE22 0.06 0.07 -0.03 -0.04 7.69 7.75 1r7iA1 ASN 365 H 0.10 0.50 -0.28 -0.55 8.53 8.31 1r7iA1 ASN 365 HA -0.03 -0.01 0.31 -0.75 4.76 4.28 1r7iA1 ASN 365 HB2 0.07 0.02 0.07 -0.04 2.88 3.00 1r7iA1 ASN 365 HB3 0.27 0.13 0.08 -0.04 2.79 3.23 1r7iA1 ASN 365 HD21 -1.09 -0.04 -0.06 -0.04 7.03 5.80 1r7iA1 ASN 365 HD22 -0.36 0.02 0.05 -0.04 7.74 7.40 1r7iA1 LEU 366 H 0.20 0.50 -0.33 -0.55 8.37 8.19 1r7iA1 LEU 366 HA -0.34 -0.01 0.29 -0.75 4.35 3.53 1r7iA1 LEU 366 HB2 0.32 0.05 0.02 -0.04 1.64 1.99 1r7iA1 LEU 366 HB3 0.12 0.18 0.13 -0.04 1.64 2.03 1r7iA1 LEU 366 HG -0.10 -0.02 -0.28 -0.04 1.64 1.21 1r7iA1 LEU 366 HD13 -0.46 -0.03 -0.10 -0.04 0.93 0.31 1r7iA1 LEU 366 HD23 0.09 -0.01 -0.12 -0.04 0.89 0.82 1r7iA1 GLY 367 H 0.03 0.64 -0.14 -0.55 8.43 8.41 1r7iA1 GLY 367 HA2 -0.02 -0.00 0.37 -0.51 4.01 3.85 1r7iA1 GLY 367 HA3 0.03 0.07 0.28 -0.51 4.01 3.87 1r7iA1 ALA 368 H -0.01 0.58 -0.21 -0.55 8.40 8.21 1r7iA1 ALA 368 HA -0.01 -0.03 0.37 -0.75 4.34 3.92 1r7iA1 ALA 368 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 1r7iA1 MET 369 H -0.11 0.55 -0.26 -0.55 8.47 8.10 1r7iA1 MET 369 HA -0.06 0.00 0.53 -0.75 4.52 4.24 1r7iA1 MET 369 HB2 -0.33 0.13 0.04 -0.04 2.15 1.95 1r7iA1 MET 369 HB3 -0.20 -0.08 -0.01 -0.04 2.03 1.69 1r7iA1 MET 369 HG2 -0.03 -0.07 -0.05 -0.04 2.63 2.44 1r7iA1 MET 369 HG3 -0.14 0.26 0.04 -0.04 2.56 2.68 1r7iA1 MET 369 HE3 0.22 -0.00 -0.15 -0.04 2.10 2.13 1r7iA1 ARG 370 H -0.12 0.56 -0.11 -0.55 8.46 8.24 1r7iA1 ARG 370 HA -0.12 0.05 0.51 -0.75 4.34 4.02 1r7iA1 ARG 370 HB2 -0.13 0.01 0.02 -0.04 1.90 1.76 1r7iA1 ARG 370 HB3 -0.04 0.08 0.10 -0.04 1.80 1.90 1r7iA1 ARG 370 HG2 -0.02 -0.02 -0.21 -0.04 1.67 1.38 1r7iA1 ARG 370 HG3 -0.06 -0.01 -0.04 -0.04 1.67 1.52 1r7iA1 ARG 370 HD2 -0.04 0.00 -0.08 -0.04 3.22 3.06 1r7iA1 ARG 370 HD3 0.03 -0.01 -0.07 -0.04 3.22 3.12 1r7iA1 ALA 371 H -0.03 0.58 -0.17 -0.55 8.40 8.23 1r7iA1 ALA 371 HA -0.00 0.01 0.39 -0.75 4.34 3.98 1r7iA1 ALA 371 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1r7iA1 LEU 372 H -0.03 0.52 -0.05 -0.55 8.37 8.27 1r7iA1 LEU 372 HA -0.02 0.03 0.33 -0.75 4.35 3.94 1r7iA1 LEU 372 HB2 -0.01 0.05 0.08 -0.04 1.64 1.73 1r7iA1 LEU 372 HB3 0.01 -0.04 0.03 -0.04 1.64 1.59 1r7iA1 LEU 372 HG -0.00 0.20 0.14 -0.04 1.64 1.94 1r7iA1 LEU 372 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.87 1r7iA1 LEU 372 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 1r7iA1 ALA 373 H -0.09 0.41 -0.44 -0.55 8.40 7.73 1r7iA1 ALA 373 HA -0.15 0.03 0.42 -0.75 4.34 3.89 1r7iA1 ALA 373 HB3 -0.14 -0.00 0.03 -0.04 1.41 1.25 1r7iA1 THR 374 H -0.13 0.38 -0.66 -0.55 8.28 7.32 1r7iA1 THR 374 HA -0.51 0.06 0.61 -0.75 4.39 3.79 1r7iA1 THR 374 HB -0.06 0.60 0.20 -0.04 4.32 5.01 1r7iA1 THR 374 HG23 0.05 -0.04 0.05 -0.04 1.22 1.23