============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 11 1.040 50.083 39.264 21.357 -99.200 -91.000 TRP6 11 1.020 51.561 40.009 19.672 -99.200 -91.000 TRP 13 1.040 46.391 49.798 19.400 -99.200 -91.000 TRP6 13 1.020 46.390 52.152 19.518 -99.200 -91.000 PHE 26 1.000 62.342 39.374 29.156 -99.200 -91.000 TYR 32 0.840 65.589 44.887 20.280 -99.200 -91.000 TRP 43 1.040 56.584 41.924 9.338 -99.200 -91.000 TRP6 43 1.020 54.394 42.754 9.230 -99.200 -91.000 HIS 44 0.900 61.716 37.005 16.262 -99.200 -91.000 PHE 70 1.000 74.150 53.084 22.252 -99.200 -91.000 HIS 73 0.900 66.202 56.319 25.322 -99.200 -91.000 PHE 85 1.000 57.703 54.597 19.154 -99.200 -91.000 PHE 107 1.000 69.016 55.354 20.628 -99.200 -91.000 TYR 108 0.840 67.797 60.401 14.879 -99.200 -91.000 TRP 109 1.040 66.757 50.322 17.832 -99.200 -91.000 TRP6 109 1.020 69.035 49.671 17.910 -99.200 -91.000 PHE 111 1.000 62.624 48.449 18.286 -99.200 -91.000 HIS 112 0.900 66.409 47.482 10.035 -99.200 -91.000 HIS 123 0.900 55.406 34.813 21.364 -99.200 -91.000 HIS 145 0.900 18.041 24.040 35.404 -99.200 -91.000 TYR 153 0.840 12.674 31.485 47.715 -99.200 -91.000 PHE 170 1.000 20.881 30.442 30.546 -99.200 -91.000 PHE 175 1.000 23.363 33.793 26.465 -99.200 -91.000 PHE 179 1.000 26.879 36.513 21.821 -99.200 -91.000 PHE 195 1.000 44.395 39.521 21.614 -99.200 -91.000 TYR 202 0.840 48.661 35.965 24.955 -99.200 -91.000 HIS 208 0.900 47.951 26.830 25.924 -99.200 -91.000 HIS 209 0.900 54.470 28.611 26.631 -99.200 -91.000 HIS 210 0.900 56.121 27.768 33.099 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r9aA1 GLU 2 HA 0.05 0.03 0.20 -0.75 4.29 3.81 2r9aA1 GLU 2 HB2 0.04 -0.07 0.07 -0.04 2.09 2.08 2r9aA1 GLU 2 HB3 0.03 0.07 -0.09 -0.04 1.99 1.96 2r9aA1 GLU 2 HG2 0.03 0.04 0.00 -0.04 2.34 2.37 2r9aA1 GLU 2 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 2r9aA1 GLU 3 H 0.06 0.15 0.08 -0.55 8.60 8.35 2r9aA1 GLU 3 HA 0.04 0.14 0.50 -0.75 4.29 4.22 2r9aA1 GLU 3 HB2 0.07 0.00 0.12 -0.04 2.09 2.24 2r9aA1 GLU 3 HB3 0.13 -0.03 0.04 -0.04 1.99 2.08 2r9aA1 GLU 3 HG2 0.09 0.04 0.03 -0.04 2.34 2.46 2r9aA1 GLU 3 HG3 0.05 0.04 0.03 -0.04 2.34 2.42 2r9aA1 LEU 4 H 0.14 0.12 -0.20 -0.55 8.37 7.89 2r9aA1 LEU 4 HA 0.51 0.10 0.30 -0.75 4.35 4.51 2r9aA1 LEU 4 HB2 0.17 0.01 -0.07 -0.04 1.64 1.70 2r9aA1 LEU 4 HB3 0.26 0.05 -0.13 -0.04 1.64 1.78 2r9aA1 LEU 4 HG 0.13 -0.06 -0.09 -0.04 1.64 1.58 2r9aA1 LEU 4 HD13 0.09 -0.02 -0.32 -0.04 0.93 0.64 2r9aA1 LEU 4 HD23 0.15 0.01 -0.20 -0.04 0.89 0.80 2r9aA1 GLU 5 H 0.10 0.14 -0.30 -0.55 8.60 8.00 2r9aA1 GLU 5 HA 0.13 0.06 0.28 -0.75 4.29 4.00 2r9aA1 GLU 5 HB2 0.10 -0.06 0.05 -0.04 2.09 2.13 2r9aA1 GLU 5 HB3 0.04 0.16 0.05 -0.04 1.99 2.20 2r9aA1 GLU 5 HG2 0.04 -0.04 -0.05 -0.04 2.34 2.24 2r9aA1 GLU 5 HG3 0.01 0.08 -0.23 -0.04 2.34 2.16 2r9aA1 GLN 6 H -0.01 0.30 -0.36 -0.55 8.47 7.86 2r9aA1 GLN 6 HA -0.12 0.07 0.34 -0.75 4.36 3.90 2r9aA1 GLN 6 HB2 -0.03 0.09 0.13 -0.04 2.15 2.29 2r9aA1 GLN 6 HB3 -0.08 0.03 0.07 -0.04 2.02 2.00 2r9aA1 GLN 6 HG2 -0.04 -0.06 -0.01 -0.04 2.40 2.25 2r9aA1 GLN 6 HG3 -0.09 0.07 0.03 -0.04 2.39 2.36 2r9aA1 GLN 6 HE21 -0.12 -0.02 -0.01 -0.04 6.97 6.78 2r9aA1 GLN 6 HE22 -0.18 0.08 0.02 -0.04 7.69 7.58 2r9aA1 GLY 7 H -0.31 0.45 -0.15 -0.55 8.43 7.88 2r9aA1 GLY 7 HA2 -0.66 0.06 0.47 -0.51 4.01 3.37 2r9aA1 GLY 7 HA3 -2.01 -0.08 0.28 -0.51 4.01 1.68 2r9aA1 LEU 8 H -0.11 0.14 -0.54 -0.55 8.37 7.31 2r9aA1 LEU 8 HA 0.01 0.00 0.22 -0.75 4.35 3.83 2r9aA1 LEU 8 HB2 0.12 -0.07 0.00 -0.04 1.64 1.65 2r9aA1 LEU 8 HB3 0.17 0.07 0.05 -0.04 1.64 1.89 2r9aA1 LEU 8 HG -0.15 0.12 -0.24 -0.04 1.64 1.33 2r9aA1 LEU 8 HD13 -0.02 0.02 -0.25 -0.04 0.93 0.64 2r9aA1 LEU 8 HD23 0.04 -0.06 -0.24 -0.04 0.89 0.59 2r9aA1 LEU 9 H -0.02 0.28 -0.20 -0.55 8.37 7.89 2r9aA1 LEU 9 HA 0.04 0.02 0.17 -0.75 4.35 3.82 2r9aA1 LEU 9 HB2 -0.23 0.17 0.10 -0.04 1.64 1.65 2r9aA1 LEU 9 HB3 -0.43 -0.00 0.05 -0.04 1.64 1.22 2r9aA1 LEU 9 HG -0.20 -0.04 -0.03 -0.04 1.64 1.33 2r9aA1 LEU 9 HD13 -0.28 -0.04 -0.06 -0.04 0.93 0.51 2r9aA1 LEU 9 HD23 -0.42 -0.01 -0.08 -0.04 0.89 0.34 2r9aA1 GLN 11 HA -0.00 -0.13 0.31 -0.75 4.36 3.79 2r9aA1 GLN 11 HB2 -0.10 0.20 0.07 -0.04 2.15 2.29 2r9aA1 GLN 11 HB3 -0.12 -0.01 0.02 -0.04 2.02 1.87 2r9aA1 GLN 11 HG2 0.01 0.27 0.09 -0.04 2.40 2.74 2r9aA1 GLN 11 HG3 0.07 -0.17 -0.21 -0.04 2.39 2.03 2r9aA1 GLN 11 HE21 0.12 -0.08 0.08 -0.04 6.97 7.05 2r9aA1 GLN 11 HE22 0.13 0.02 0.08 -0.04 7.69 7.88 2r9aA1 PRO 12 HA -0.06 0.15 0.78 -0.51 4.44 4.80 2r9aA1 PRO 12 HB2 -0.03 0.09 0.04 -0.04 2.28 2.34 2r9aA1 PRO 12 HB3 0.06 0.03 0.12 -0.04 2.02 2.18 2r9aA1 PRO 12 HG2 -0.02 0.02 -0.04 -0.04 2.03 1.96 2r9aA1 PRO 12 HG3 0.01 -0.02 0.05 -0.04 2.03 2.03 2r9aA1 PRO 12 HD2 -0.03 0.04 0.22 -0.04 3.68 3.87 2r9aA1 PRO 12 HD3 0.02 0.09 0.16 -0.04 3.65 3.88 2r9aA1 TRP 13 H -0.15 0.09 0.16 -0.55 7.97 7.52 2r9aA1 TRP 13 HA -0.05 0.14 0.69 -0.75 4.62 4.65 2r9aA1 TRP 13 HB2 -0.14 -0.03 0.12 -0.04 3.23 3.15 2r9aA1 TRP 13 HB3 0.09 -0.00 0.02 -0.04 3.23 3.30 2r9aA1 TRP 13 HD1 -0.66 0.01 0.03 -0.04 7.22 6.57 2r9aA1 TRP 13 HE1 0.17 0.35 -0.03 -0.04 10.20 10.64 2r9aA1 TRP 13 HE3 0.03 -0.01 -0.10 -0.04 7.59 7.47 2r9aA1 TRP 13 HZ2 0.07 -0.05 -0.24 -0.04 7.44 7.18 2r9aA1 TRP 13 HZ3 0.02 0.08 -0.52 -0.04 7.13 6.67 2r9aA1 TRP 13 HH2 0.02 -0.13 -0.38 -0.04 7.19 6.66 2r9aA1 ALA 14 H 0.22 0.52 0.38 -0.55 8.40 8.97 2r9aA1 ALA 14 HA 0.14 0.22 0.97 -0.75 4.34 4.91 2r9aA1 ALA 14 HB3 0.06 0.01 0.15 -0.04 1.41 1.58 2r9aA1 TRP 15 H 0.25 0.18 0.26 -0.55 7.97 8.11 2r9aA1 TRP 15 HA 0.05 0.24 1.06 -0.75 4.62 5.21 2r9aA1 TRP 15 HB2 0.03 0.05 0.01 -0.04 3.23 3.28 2r9aA1 TRP 15 HB3 0.01 -0.01 0.14 -0.04 3.23 3.32 2r9aA1 TRP 15 HD1 0.03 0.10 -0.14 -0.04 7.22 7.17 2r9aA1 TRP 15 HE1 0.01 -0.01 0.03 -0.04 10.20 10.19 2r9aA1 TRP 15 HE3 -0.01 0.05 -0.14 -0.04 7.59 7.45 2r9aA1 TRP 15 HZ2 -0.00 -0.03 -0.04 -0.04 7.44 7.33 2r9aA1 TRP 15 HZ3 -0.01 -0.01 -0.07 -0.04 7.13 6.99 2r9aA1 TRP 15 HH2 -0.01 -0.05 -0.07 -0.04 7.19 7.02 2r9aA1 LEU 16 H -0.87 0.51 0.37 -0.55 8.37 7.83 2r9aA1 LEU 16 HA -0.52 0.19 0.87 -0.75 4.35 4.13 2r9aA1 LEU 16 HB2 -0.30 0.02 -0.24 -0.04 1.64 1.08 2r9aA1 LEU 16 HB3 -0.41 -0.08 -0.07 -0.04 1.64 1.04 2r9aA1 LEU 16 HG -0.54 -0.02 -0.15 -0.04 1.64 0.89 2r9aA1 LEU 16 HD13 -0.51 -0.02 0.07 -0.04 0.93 0.43 2r9aA1 LEU 16 HD23 -0.38 -0.01 -0.18 -0.04 0.89 0.28 2r9aA1 GLN 17 H -0.56 0.28 0.20 -0.55 8.47 7.84 2r9aA1 GLN 17 HA -0.56 0.25 1.03 -0.75 4.36 4.32 2r9aA1 GLN 17 HB2 -0.13 -0.05 -0.02 -0.04 2.15 1.91 2r9aA1 GLN 17 HB3 -0.90 0.02 -0.10 -0.04 2.02 1.01 2r9aA1 GLN 17 HG2 -0.28 0.04 0.06 -0.04 2.40 2.18 2r9aA1 GLN 17 HG3 -0.16 -0.01 0.07 -0.04 2.39 2.25 2r9aA1 GLN 17 HE21 0.09 -0.02 -0.01 -0.04 6.97 6.99 2r9aA1 GLN 17 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 2r9aA1 LEU 18 H -0.14 0.96 0.17 -0.55 8.37 8.81 2r9aA1 LEU 18 HA -0.02 0.00 0.42 -0.75 4.35 4.01 2r9aA1 LEU 18 HB2 0.04 0.01 -0.34 -0.04 1.64 1.30 2r9aA1 LEU 18 HB3 0.04 0.09 0.09 -0.04 1.64 1.83 2r9aA1 LEU 18 HG 0.01 -0.05 -0.35 -0.04 1.64 1.20 2r9aA1 LEU 18 HD13 -0.26 -0.02 -0.47 -0.04 0.93 0.14 2r9aA1 LEU 18 HD23 -0.10 0.04 -0.27 -0.04 0.89 0.52 2r9aA1 ALA 19 H 0.02 0.19 0.14 -0.55 8.40 8.20 2r9aA1 ALA 19 HA 0.02 0.03 0.39 -0.75 4.34 4.02 2r9aA1 ALA 19 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 2r9aA1 GLU 20 H 0.02 0.06 -0.22 -0.55 8.60 7.91 2r9aA1 GLU 20 HA 0.04 -0.02 0.29 -0.75 4.29 3.85 2r9aA1 GLU 20 HB2 0.03 -0.09 -0.12 -0.04 2.09 1.86 2r9aA1 GLU 20 HB3 0.02 0.31 0.26 -0.04 1.99 2.54 2r9aA1 GLU 20 HG2 0.03 -0.04 0.01 -0.04 2.34 2.30 2r9aA1 GLU 20 HG3 0.03 0.02 -0.07 -0.04 2.34 2.28 2r9aA1 ASN 21 H -0.01 0.47 -0.61 -0.55 8.53 7.83 2r9aA1 ASN 21 HA 0.01 0.03 0.58 -0.75 4.76 4.62 2r9aA1 ASN 21 HB2 -0.05 0.11 0.09 -0.04 2.88 3.00 2r9aA1 ASN 21 HB3 -0.05 0.03 0.02 -0.04 2.79 2.76 2r9aA1 ASN 21 HD21 -0.03 -0.04 0.07 -0.04 7.03 6.99 2r9aA1 ASN 21 HD22 -0.04 -0.03 0.06 -0.04 7.74 7.68 2r9aA1 SER 22 H 0.00 0.18 0.26 -0.55 8.46 8.36 2r9aA1 SER 22 HA -0.33 0.21 0.97 -0.75 4.49 4.58 2r9aA1 SER 22 HB2 -0.05 0.10 0.17 -0.04 3.95 4.14 2r9aA1 SER 22 HB3 0.13 -0.04 0.07 -0.04 3.93 4.04 2r9aA1 LEU 23 H -0.44 0.62 0.30 -0.55 8.37 8.30 2r9aA1 LEU 23 HA -0.02 0.10 0.65 -0.75 4.35 4.33 2r9aA1 LEU 23 HB2 -0.16 -0.05 -0.15 -0.04 1.64 1.24 2r9aA1 LEU 23 HB3 -0.01 0.12 -0.12 -0.04 1.64 1.58 2r9aA1 LEU 23 HG -0.10 0.02 -0.45 -0.04 1.64 1.07 2r9aA1 LEU 23 HD13 -0.12 -0.02 -0.22 -0.04 0.93 0.53 2r9aA1 LEU 23 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.76 2r9aA1 LEU 24 H 0.04 0.54 0.37 -0.55 8.37 8.77 2r9aA1 LEU 24 HA 0.18 0.38 1.09 -0.75 4.35 5.24 2r9aA1 LEU 24 HB2 -0.19 -0.08 0.24 -0.04 1.64 1.57 2r9aA1 LEU 24 HB3 -0.02 0.02 0.13 -0.04 1.64 1.73 2r9aA1 LEU 24 HG 0.03 -0.04 0.05 -0.04 1.64 1.64 2r9aA1 LEU 24 HD13 -0.13 -0.03 0.03 -0.04 0.93 0.76 2r9aA1 LEU 24 HD23 0.31 0.02 -0.02 -0.04 0.89 1.16 2r9aA1 ALA 25 H 0.42 0.50 0.29 -0.55 8.40 9.07 2r9aA1 ALA 25 HA 0.42 0.24 0.77 -0.75 4.34 5.01 2r9aA1 ALA 25 HB3 -0.00 -0.01 -0.17 -0.04 1.41 1.19 2r9aA1 LYS 26 H -0.22 0.48 0.34 -0.55 8.42 8.46 2r9aA1 LYS 26 HA -0.17 0.15 0.57 -0.75 4.32 4.10 2r9aA1 LYS 26 HB2 -0.29 0.08 0.04 -0.04 1.87 1.66 2r9aA1 LYS 26 HB3 -0.68 0.15 -0.06 -0.04 1.79 1.16 2r9aA1 LYS 26 HG2 -0.93 -0.14 -0.05 -0.04 1.46 0.30 2r9aA1 LYS 26 HG3 -0.37 -0.14 -0.22 -0.04 1.46 0.69 2r9aA1 LYS 26 HD2 -0.49 -0.08 -0.19 -0.04 1.69 0.88 2r9aA1 LYS 26 HD3 -0.36 0.28 -0.17 -0.04 1.68 1.38 2r9aA1 LYS 26 HE2 -1.83 -0.06 -0.36 -0.04 2.99 0.70 2r9aA1 LYS 26 HE3 -1.55 -0.21 -0.19 -0.04 2.99 1.00 2r9aA1 VAL 27 H -0.08 0.32 0.15 -0.55 8.24 8.07 2r9aA1 VAL 27 HA -0.03 0.23 0.82 -0.75 4.13 4.40 2r9aA1 VAL 27 HB -0.16 -0.02 -0.20 -0.04 2.12 1.70 2r9aA1 VAL 27 HG13 -0.08 -0.01 -0.15 -0.04 0.97 0.69 2r9aA1 VAL 27 HG23 -0.12 -0.02 -0.12 -0.04 0.95 0.65 2r9aA1 PHE 28 H 0.17 0.48 0.21 -0.55 8.34 8.64 2r9aA1 PHE 28 HA 0.01 0.18 0.81 -0.75 4.62 4.86 2r9aA1 PHE 28 HB2 0.01 0.22 -0.24 -0.04 3.15 3.10 2r9aA1 PHE 28 HB3 0.05 -0.07 0.11 -0.04 3.06 3.10 2r9aA1 PHE 28 HD2 0.03 -0.01 0.01 -0.04 7.28 7.27 2r9aA1 PHE 28 HE2 0.02 -0.06 -0.09 -0.04 7.38 7.20 2r9aA1 PHE 28 HZ 0.02 -0.06 -0.04 -0.04 7.32 7.20 2r9aA1 ILE 29 H -0.28 0.27 0.07 -0.55 8.25 7.76 2r9aA1 ILE 29 HA -0.01 0.17 1.15 -0.75 4.18 4.73 2r9aA1 ILE 29 HB -0.13 -0.03 0.00 -0.04 1.89 1.70 2r9aA1 ILE 29 HG12 -0.08 0.01 -0.12 -0.04 1.49 1.27 2r9aA1 ILE 29 HG13 -0.06 -0.01 -0.10 -0.04 1.21 1.00 2r9aA1 ILE 29 HG23 0.03 0.05 -0.10 -0.04 0.93 0.87 2r9aA1 ILE 29 HD13 -0.02 0.01 -0.25 -0.04 0.88 0.58 2r9aA1 THR 30 H -0.07 0.69 0.33 -0.55 8.28 8.68 2r9aA1 THR 30 HA -0.16 0.26 0.66 -0.75 4.39 4.39 2r9aA1 THR 30 HB -0.06 -0.10 0.22 -0.04 4.32 4.34 2r9aA1 THR 30 HG23 -0.23 0.05 -0.21 -0.04 1.22 0.79 2r9aA1 LYS 31 H -0.04 0.21 0.15 -0.55 8.42 8.18 2r9aA1 LYS 31 HA -0.04 0.14 0.59 -0.75 4.32 4.26 2r9aA1 LYS 31 HB2 -0.03 -0.03 0.14 -0.04 1.87 1.92 2r9aA1 LYS 31 HB3 -0.04 0.06 0.11 -0.04 1.79 1.88 2r9aA1 LYS 31 HG2 -0.02 -0.02 0.08 -0.04 1.46 1.47 2r9aA1 LYS 31 HG3 -0.01 0.01 -0.15 -0.04 1.46 1.27 2r9aA1 LYS 31 HD2 -0.02 0.02 0.03 -0.04 1.69 1.67 2r9aA1 LYS 31 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 2r9aA1 LYS 31 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2r9aA1 LYS 31 HE3 -0.02 -0.04 0.00 -0.04 2.99 2.89 2r9aA1 GLN 32 H -0.01 0.03 -0.21 -0.55 8.47 7.75 2r9aA1 GLN 32 HA 0.01 0.10 0.66 -0.75 4.36 4.37 2r9aA1 GLN 32 HB2 0.03 -0.01 0.06 -0.04 2.15 2.19 2r9aA1 GLN 32 HB3 0.03 0.03 0.00 -0.04 2.02 2.04 2r9aA1 GLN 32 HG2 0.03 0.03 0.03 -0.04 2.40 2.45 2r9aA1 GLN 32 HG3 0.02 -0.01 0.07 -0.04 2.39 2.43 2r9aA1 GLN 32 HE21 0.00 0.02 -0.07 -0.04 6.97 6.89 2r9aA1 GLN 32 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64 2r9aA1 GLY 33 H -0.00 0.27 -0.27 -0.55 8.43 7.88 2r9aA1 GLY 33 HA2 -0.05 -0.00 0.17 -0.51 4.01 3.62 2r9aA1 GLY 33 HA3 -0.04 0.33 0.68 -0.51 4.01 4.47 2r9aA1 TYR 34 H -0.21 0.31 0.29 -0.55 8.29 8.14 2r9aA1 TYR 34 HA 0.05 0.27 0.96 -0.75 4.56 5.09 2r9aA1 TYR 34 HB2 0.09 0.16 -0.05 -0.04 3.06 3.21 2r9aA1 TYR 34 HB3 0.03 -0.02 -0.10 -0.04 2.98 2.84 2r9aA1 TYR 34 HD2 0.08 0.02 -0.42 -0.04 7.15 6.79 2r9aA1 TYR 34 HE2 0.09 0.00 -0.20 -0.04 6.85 6.71 2r9aA1 ALA 35 H 0.29 0.63 0.34 -0.55 8.40 9.11 2r9aA1 ALA 35 HA 0.24 0.17 1.09 -0.75 4.34 5.09 2r9aA1 ALA 35 HB3 0.24 -0.00 -0.03 -0.04 1.41 1.58 2r9aA1 LEU 36 H 0.09 0.96 0.43 -0.55 8.37 9.30 2r9aA1 LEU 36 HA -0.00 0.31 1.07 -0.75 4.35 4.98 2r9aA1 LEU 36 HB2 -0.03 -0.05 -0.18 -0.04 1.64 1.34 2r9aA1 LEU 36 HB3 0.14 -0.09 -0.00 -0.04 1.64 1.64 2r9aA1 LEU 36 HG -0.05 0.05 -0.24 -0.04 1.64 1.36 2r9aA1 LEU 36 HD13 -0.35 0.05 -0.10 -0.04 0.93 0.49 2r9aA1 LEU 36 HD23 -0.19 -0.03 -0.22 -0.04 0.89 0.41 2r9aA1 LEU 37 H -0.05 0.63 0.32 -0.55 8.37 8.72 2r9aA1 LEU 37 HA 0.19 0.20 0.91 -0.75 4.35 4.90 2r9aA1 LEU 37 HB2 -0.06 -0.03 -0.19 -0.04 1.64 1.32 2r9aA1 LEU 37 HB3 -0.25 0.04 0.00 -0.04 1.64 1.39 2r9aA1 LEU 37 HG 0.30 0.01 -0.09 -0.04 1.64 1.82 2r9aA1 LEU 37 HD13 0.22 -0.03 -0.05 -0.04 0.93 1.03 2r9aA1 LEU 37 HD23 -0.03 0.01 -0.19 -0.04 0.89 0.63 2r9aA1 VAL 38 H 0.32 0.72 0.37 -0.55 8.24 9.10 2r9aA1 VAL 38 HA 0.34 0.41 1.08 -0.75 4.13 5.21 2r9aA1 VAL 38 HB 0.22 -0.06 -0.11 -0.04 2.12 2.12 2r9aA1 VAL 38 HG13 0.26 -0.03 -0.24 -0.04 0.97 0.92 2r9aA1 VAL 38 HG23 0.01 0.03 -0.21 -0.04 0.95 0.74 2r9aA1 SER 39 H 0.25 0.78 0.34 -0.55 8.46 9.28 2r9aA1 SER 39 HA 0.26 0.13 0.86 -0.75 4.49 4.99 2r9aA1 SER 39 HB2 -0.04 0.03 0.06 -0.04 3.95 3.96 2r9aA1 SER 39 HB3 -0.30 0.06 0.09 -0.04 3.93 3.75 2r9aA1 ASP 40 H 0.37 0.18 0.17 -0.55 8.40 8.57 2r9aA1 ASP 40 HA 0.09 0.24 0.94 -0.75 4.63 5.15 2r9aA1 ASP 40 HB2 0.12 0.09 0.23 -0.04 2.71 3.10 2r9aA1 ASP 40 HB3 0.22 0.04 0.11 -0.04 2.70 3.03 2r9aA1 LEU 41 H -0.05 0.10 -0.29 -0.55 8.37 7.59 2r9aA1 LEU 41 HA -0.13 0.04 0.23 -0.75 4.35 3.74 2r9aA1 LEU 41 HB2 -0.02 0.21 0.20 -0.04 1.64 1.99 2r9aA1 LEU 41 HB3 -0.08 -0.03 0.17 -0.04 1.64 1.67 2r9aA1 LEU 41 HG -0.05 -0.08 -0.43 -0.04 1.64 1.04 2r9aA1 LEU 41 HD13 -0.00 -0.01 -0.22 -0.04 0.93 0.66 2r9aA1 LEU 41 HD23 -0.21 -0.00 -0.03 -0.04 0.89 0.61 2r9aA1 GLN 42 H -0.03 -0.15 -0.19 -0.55 8.47 7.56 2r9aA1 GLN 42 HA -0.05 0.20 0.83 -0.75 4.36 4.59 2r9aA1 GLN 42 HB2 0.05 -0.09 -0.04 -0.04 2.15 2.03 2r9aA1 GLN 42 HB3 -0.00 -0.01 -0.03 -0.04 2.02 1.93 2r9aA1 GLN 42 HG2 0.01 0.08 -0.63 -0.04 2.40 1.82 2r9aA1 GLN 42 HG3 0.04 -0.01 -0.10 -0.04 2.39 2.27 2r9aA1 GLN 42 HE21 0.00 -0.04 -0.00 -0.04 6.97 6.89 2r9aA1 GLN 42 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.64 2r9aA1 GLN 43 H -0.14 -0.04 0.17 -0.55 8.47 7.91 2r9aA1 GLN 43 HA -0.36 0.22 0.69 -0.75 4.36 4.16 2r9aA1 GLN 43 HB2 -1.46 -0.06 0.00 -0.04 2.15 0.59 2r9aA1 GLN 43 HB3 -1.31 0.07 0.10 -0.04 2.02 0.84 2r9aA1 GLN 43 HG2 -0.24 0.07 0.03 -0.04 2.40 2.21 2r9aA1 GLN 43 HG3 -0.12 -0.07 -0.27 -0.04 2.39 1.89 2r9aA1 GLN 43 HE21 0.33 0.04 -0.06 -0.04 6.97 7.24 2r9aA1 GLN 43 HE22 0.23 -0.05 -0.08 -0.04 7.69 7.75 2r9aA1 VAL 44 H -0.58 0.28 0.19 -0.55 8.24 7.58 2r9aA1 VAL 44 HA -0.10 0.26 1.03 -0.75 4.13 4.56 2r9aA1 VAL 44 HB -0.10 -0.04 0.08 -0.04 2.12 2.02 2r9aA1 VAL 44 HG13 0.15 -0.00 -0.18 -0.04 0.97 0.90 2r9aA1 VAL 44 HG23 -0.07 -0.01 -0.21 -0.04 0.95 0.63 2r9aA1 TRP 45 H 0.38 1.22 0.45 -0.55 7.97 9.48 2r9aA1 TRP 45 HA 0.11 0.15 1.01 -0.75 4.62 5.13 2r9aA1 TRP 45 HB2 0.07 -0.01 0.00 -0.04 3.23 3.25 2r9aA1 TRP 45 HB3 0.08 -0.03 -0.07 -0.04 3.23 3.17 2r9aA1 TRP 45 HD1 0.06 0.18 -0.70 -0.04 7.22 6.72 2r9aA1 TRP 45 HE1 0.03 0.29 -0.09 -0.04 10.20 10.39 2r9aA1 TRP 45 HE3 0.04 0.11 -0.27 -0.04 7.59 7.42 2r9aA1 TRP 45 HZ2 0.02 0.06 -0.12 -0.04 7.44 7.35 2r9aA1 TRP 45 HZ3 0.00 -0.20 -0.07 -0.04 7.13 6.82 2r9aA1 TRP 45 HH2 0.00 -0.00 -0.07 -0.04 7.19 7.08 2r9aA1 HIS 46 H 0.36 0.29 0.13 -0.55 8.41 8.64 2r9aA1 HIS 46 HA 0.18 0.33 1.00 -0.75 4.63 5.38 2r9aA1 HIS 46 HB2 0.13 -0.01 -0.08 -0.04 3.26 3.27 2r9aA1 HIS 46 HB3 0.14 -0.01 0.04 -0.04 3.20 3.33 2r9aA1 HIS 46 HD2 0.09 0.13 0.03 -0.04 6.97 7.18 2r9aA1 HIS 46 HE1 0.11 -0.06 -0.10 -0.04 7.75 7.66 2r9aA1 GLU 47 H -0.35 0.67 0.31 -0.55 8.60 8.68 2r9aA1 GLU 47 HA -0.13 0.07 0.34 -0.75 4.29 3.81 2r9aA1 GLU 47 HB2 0.15 0.37 0.12 -0.04 2.09 2.68 2r9aA1 GLU 47 HB3 0.22 -0.09 -0.10 -0.04 1.99 1.97 2r9aA1 GLU 47 HG2 0.27 -0.10 -0.45 -0.04 2.34 2.02 2r9aA1 GLU 47 HG3 0.12 0.04 0.01 -0.04 2.34 2.47 2r9aA1 GLN 48 H -0.02 0.29 0.22 -0.55 8.47 8.41 2r9aA1 GLN 48 HA 0.09 0.33 0.94 -0.75 4.36 4.96 2r9aA1 GLN 48 HB2 0.12 0.02 0.09 -0.04 2.15 2.34 2r9aA1 GLN 48 HB3 0.22 0.01 0.06 -0.04 2.02 2.27 2r9aA1 GLN 48 HG2 0.19 -0.02 0.10 -0.04 2.40 2.62 2r9aA1 GLN 48 HG3 0.09 -0.03 -0.07 -0.04 2.39 2.34 2r9aA1 GLN 48 HE21 0.09 0.01 -0.02 -0.04 6.97 7.01 2r9aA1 GLN 48 HE22 0.08 -0.04 -0.03 -0.04 7.69 7.66 2r9aA1 VAL 49 H -0.13 0.64 0.36 -0.55 8.24 8.56 2r9aA1 VAL 49 HA -0.06 0.12 0.97 -0.75 4.13 4.41 2r9aA1 VAL 49 HB -0.94 -0.01 0.08 -0.04 2.12 1.20 2r9aA1 VAL 49 HG13 -0.10 -0.03 -0.15 -0.04 0.97 0.65 2r9aA1 VAL 49 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.74 2r9aA1 ASP 50 H -0.02 0.08 0.22 -0.55 8.40 8.13 2r9aA1 ASP 50 HA -0.02 0.44 1.08 -0.75 4.63 5.38 2r9aA1 ASP 50 HB2 0.01 -0.06 0.27 -0.04 2.71 2.89 2r9aA1 ASP 50 HB3 0.01 0.12 0.06 -0.04 2.70 2.85 2r9aA1 THR 51 H 0.01 0.27 0.25 -0.55 8.28 8.27 2r9aA1 THR 51 HA 0.03 0.08 0.38 -0.75 4.39 4.12 2r9aA1 THR 51 HB 0.02 -0.02 0.20 -0.04 4.32 4.48 2r9aA1 THR 51 HG23 0.02 -0.00 0.02 -0.04 1.22 1.22 2r9aA1 SER 52 H 0.02 0.09 -0.08 -0.55 8.46 7.95 2r9aA1 SER 52 HA 0.04 0.11 0.45 -0.75 4.49 4.33 2r9aA1 SER 52 HB2 0.02 0.06 0.11 -0.04 3.95 4.09 2r9aA1 SER 52 HB3 0.02 -0.06 0.12 -0.04 3.93 3.97 2r9aA1 VAL 53 H 0.03 0.04 -0.19 -0.55 8.24 7.56 2r9aA1 VAL 53 HA 0.02 0.09 0.43 -0.75 4.13 3.92 2r9aA1 VAL 53 HB 0.02 0.02 0.17 -0.04 2.12 2.30 2r9aA1 VAL 53 HG13 0.03 0.03 -0.07 -0.04 0.97 0.92 2r9aA1 VAL 53 HG23 0.00 0.01 0.10 -0.04 0.95 1.03 2r9aA1 VAL 54 H 0.08 0.49 -0.11 -0.55 8.24 8.15 2r9aA1 VAL 54 HA 0.46 0.07 0.45 -0.75 4.13 4.35 2r9aA1 VAL 54 HB 0.10 0.05 0.13 -0.04 2.12 2.36 2r9aA1 VAL 54 HG13 0.13 0.02 -0.13 -0.04 0.97 0.94 2r9aA1 VAL 54 HG23 0.00 0.06 -0.10 -0.04 0.95 0.87 2r9aA1 SER 55 H 0.12 0.50 -0.05 -0.55 8.46 8.49 2r9aA1 SER 55 HA 0.22 0.03 0.37 -0.75 4.49 4.36 2r9aA1 SER 55 HB2 0.08 0.10 0.19 -0.04 3.95 4.28 2r9aA1 SER 55 HB3 0.10 -0.00 0.06 -0.04 3.93 4.05 2r9aA1 GLN 56 H 0.06 0.40 -0.19 -0.55 8.47 8.20 2r9aA1 GLN 56 HA 0.02 0.01 0.28 -0.75 4.36 3.92 2r9aA1 GLN 56 HB2 0.01 0.05 0.14 -0.04 2.15 2.32 2r9aA1 GLN 56 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 2r9aA1 GLN 56 HG2 -0.03 -0.01 -0.02 -0.04 2.40 2.30 2r9aA1 GLN 56 HG3 -0.03 -0.01 0.03 -0.04 2.39 2.34 2r9aA1 GLN 56 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 2r9aA1 GLN 56 HE22 -0.02 0.01 0.00 -0.04 7.69 7.64 2r9aA1 ARG 57 H 0.04 0.54 -0.08 -0.55 8.46 8.41 2r9aA1 ARG 57 HA -0.14 0.04 0.53 -0.75 4.34 4.02 2r9aA1 ARG 57 HB2 -0.20 -0.03 0.12 -0.04 1.90 1.75 2r9aA1 ARG 57 HB3 -0.19 0.07 0.15 -0.04 1.80 1.79 2r9aA1 ARG 57 HG2 -0.68 -0.02 -0.06 -0.04 1.67 0.87 2r9aA1 ARG 57 HG3 -0.40 -0.02 0.04 -0.04 1.67 1.25 2r9aA1 ARG 57 HD2 -1.87 -0.02 0.00 -0.04 3.22 1.30 2r9aA1 ARG 57 HD3 -0.87 0.05 0.06 -0.04 3.22 2.42 2r9aA1 ALA 58 H 0.14 0.65 0.01 -0.55 8.40 8.65 2r9aA1 ALA 58 HA 0.03 0.04 0.48 -0.75 4.34 4.14 2r9aA1 ALA 58 HB3 -0.64 -0.00 0.08 -0.04 1.41 0.80 2r9aA1 LYS 59 H -0.01 0.43 -0.22 -0.55 8.42 8.07 2r9aA1 LYS 59 HA 0.02 0.15 0.48 -0.75 4.32 4.21 2r9aA1 LYS 59 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 2r9aA1 LYS 59 HB3 0.02 -0.04 0.01 -0.04 1.79 1.74 2r9aA1 LYS 59 HG2 0.08 0.18 0.13 -0.04 1.46 1.81 2r9aA1 LYS 59 HG3 0.06 -0.11 0.01 -0.04 1.46 1.38 2r9aA1 LYS 59 HD2 0.07 -0.05 0.04 -0.04 1.69 1.71 2r9aA1 LYS 59 HD3 0.10 0.12 0.07 -0.04 1.68 1.92 2r9aA1 LYS 59 HE2 0.27 -0.01 0.02 -0.04 2.99 3.23 2r9aA1 LYS 59 HE3 0.13 -0.07 0.03 -0.04 2.99 3.03 2r9aA1 GLU 60 H -0.05 0.40 -0.05 -0.55 8.60 8.36 2r9aA1 GLU 60 HA -0.05 -0.00 0.34 -0.75 4.29 3.82 2r9aA1 GLU 60 HB2 -0.07 -0.00 0.14 -0.04 2.09 2.12 2r9aA1 GLU 60 HB3 -0.11 0.04 0.13 -0.04 1.99 2.01 2r9aA1 GLU 60 HG2 -0.09 0.04 -0.12 -0.04 2.34 2.13 2r9aA1 GLU 60 HG3 -0.07 -0.05 0.03 -0.04 2.34 2.21 2r9aA1 LEU 61 H -0.10 0.52 -0.30 -0.55 8.37 7.94 2r9aA1 LEU 61 HA -0.14 -0.01 0.48 -0.75 4.35 3.93 2r9aA1 LEU 61 HB2 -0.12 0.06 0.18 -0.04 1.64 1.73 2r9aA1 LEU 61 HB3 -0.12 -0.08 -0.05 -0.04 1.64 1.35 2r9aA1 LEU 61 HG -0.29 0.15 -0.01 -0.04 1.64 1.45 2r9aA1 LEU 61 HD13 -0.32 -0.01 -0.23 -0.04 0.93 0.33 2r9aA1 LEU 61 HD23 -0.19 -0.03 -0.13 -0.04 0.89 0.49 2r9aA1 ASN 62 H -0.03 0.76 0.07 -0.55 8.53 8.78 2r9aA1 ASN 62 HA 0.06 0.08 0.87 -0.75 4.76 5.02 2r9aA1 ASN 62 HB2 0.08 0.06 0.29 -0.04 2.88 3.27 2r9aA1 ASN 62 HB3 0.13 -0.09 0.11 -0.04 2.79 2.90 2r9aA1 ASN 62 HD21 -0.17 0.04 0.13 -0.04 7.03 6.98 2r9aA1 ASN 62 HD22 -0.01 0.25 0.24 -0.04 7.74 8.17 2r9aA1 LYS 63 H 0.01 0.22 0.06 -0.55 8.42 8.16 2r9aA1 LYS 63 HA 0.01 0.22 0.58 -0.75 4.32 4.38 2r9aA1 LYS 63 HB2 -0.01 -0.04 0.14 -0.04 1.87 1.92 2r9aA1 LYS 63 HB3 -0.00 -0.06 0.21 -0.04 1.79 1.90 2r9aA1 LYS 63 HG2 -0.04 0.16 -0.08 -0.04 1.46 1.46 2r9aA1 LYS 63 HG3 -0.03 -0.08 0.04 -0.04 1.46 1.34 2r9aA1 LYS 63 HD2 -0.01 -0.12 0.01 -0.04 1.69 1.53 2r9aA1 LYS 63 HD3 -0.01 0.21 -0.11 -0.04 1.68 1.73 2r9aA1 LYS 63 HE2 -0.05 0.45 0.08 -0.04 2.99 3.43 2r9aA1 LYS 63 HE3 -0.04 -0.11 0.02 -0.04 2.99 2.82 2r9aA1 ARG 64 H 0.06 0.05 -0.69 -0.55 8.46 7.33 2r9aA1 ARG 64 HA 0.04 0.08 0.38 -0.75 4.34 4.09 2r9aA1 ARG 64 HB2 0.05 -0.05 -0.20 -0.04 1.90 1.66 2r9aA1 ARG 64 HB3 0.04 -0.03 0.12 -0.04 1.80 1.89 2r9aA1 ARG 64 HG2 0.03 -0.08 0.13 -0.04 1.67 1.71 2r9aA1 ARG 64 HG3 0.02 0.67 0.14 -0.04 1.67 2.46 2r9aA1 ARG 64 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 2r9aA1 ARG 64 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16 2r9aA1 LEU 65 H 0.10 0.20 0.09 -0.55 8.37 8.21 2r9aA1 LEU 65 HA 0.10 0.21 0.96 -0.75 4.35 4.87 2r9aA1 LEU 65 HB2 0.24 0.06 0.05 -0.04 1.64 1.95 2r9aA1 LEU 65 HB3 0.29 -0.05 -0.04 -0.04 1.64 1.81 2r9aA1 LEU 65 HG 0.16 -0.06 -0.07 -0.04 1.64 1.62 2r9aA1 LEU 65 HD13 0.33 0.02 -0.05 -0.04 0.93 1.19 2r9aA1 LEU 65 HD23 0.09 0.04 -0.13 -0.04 0.89 0.86 2r9aA1 THR 66 H 0.09 0.26 0.06 -0.55 8.28 8.15 2r9aA1 THR 66 HA 0.13 0.14 0.74 -0.75 4.39 4.64 2r9aA1 THR 66 HB 0.03 -0.01 0.09 -0.04 4.32 4.39 2r9aA1 THR 66 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.08 2r9aA1 ALA 67 H 0.10 0.35 0.10 -0.55 8.40 8.40 2r9aA1 ALA 67 HA -0.15 0.09 0.38 -0.75 4.34 3.90 2r9aA1 ALA 67 HB3 -0.61 0.02 0.02 -0.04 1.41 0.80 2r9aA1 PRO 68 HA -0.04 0.21 0.69 -0.51 4.44 4.79 2r9aA1 PRO 68 HB2 -0.11 -0.17 0.06 -0.04 2.28 2.02 2r9aA1 PRO 68 HB3 -0.05 0.09 0.18 -0.04 2.02 2.19 2r9aA1 PRO 68 HG2 -0.09 0.06 0.09 -0.04 2.03 2.04 2r9aA1 PRO 68 HG3 -0.07 0.10 0.07 -0.04 2.03 2.09 2r9aA1 PRO 68 HD2 -0.21 0.03 0.20 -0.04 3.68 3.66 2r9aA1 PRO 68 HD3 -0.13 0.19 0.17 -0.04 3.65 3.84 2r9aA1 PRO 69 HA 0.31 0.13 0.40 -0.51 4.44 4.77 2r9aA1 PRO 69 HB2 0.04 0.06 -0.01 -0.04 2.28 2.33 2r9aA1 PRO 69 HB3 0.13 0.04 0.14 -0.04 2.02 2.29 2r9aA1 PRO 69 HG2 0.02 0.03 0.15 -0.04 2.03 2.18 2r9aA1 PRO 69 HG3 0.06 0.12 0.15 -0.04 2.03 2.32 2r9aA1 PRO 69 HD2 -0.00 0.08 0.28 -0.04 3.68 3.99 2r9aA1 PRO 69 HD3 0.07 0.20 0.23 -0.04 3.65 4.11 2r9aA1 ALA 70 H -0.06 0.14 -0.16 -0.55 8.40 7.78 2r9aA1 ALA 70 HA -0.06 0.08 0.39 -0.75 4.34 3.99 2r9aA1 ALA 70 HB3 -0.07 0.03 0.06 -0.04 1.41 1.38 2r9aA1 ALA 71 H -0.27 0.23 -0.31 -0.55 8.40 7.50 2r9aA1 ALA 71 HA -0.18 0.03 0.34 -0.75 4.34 3.77 2r9aA1 ALA 71 HB3 -0.43 0.04 0.05 -0.04 1.41 1.03 2r9aA1 PHE 72 H -0.37 0.31 -0.32 -0.55 8.34 7.40 2r9aA1 PHE 72 HA -0.42 0.05 0.25 -0.75 4.62 3.74 2r9aA1 PHE 72 HB2 -0.14 0.07 0.07 -0.04 3.15 3.11 2r9aA1 PHE 72 HB3 -0.22 -0.01 -0.02 -0.04 3.06 2.77 2r9aA1 PHE 72 HD2 -0.22 -0.06 -0.15 -0.04 7.28 6.80 2r9aA1 PHE 72 HE2 0.03 0.04 -0.14 -0.04 7.38 7.27 2r9aA1 PHE 72 HZ 0.06 -0.04 -0.21 -0.04 7.32 7.09 2r9aA1 LEU 73 H -0.06 0.38 -0.27 -0.55 8.37 7.88 2r9aA1 LEU 73 HA -0.09 0.07 0.41 -0.75 4.35 3.98 2r9aA1 LEU 73 HB2 -0.04 -0.01 0.05 -0.04 1.64 1.60 2r9aA1 LEU 73 HB3 -0.03 0.10 -0.07 -0.04 1.64 1.61 2r9aA1 LEU 73 HG -0.06 -0.02 -0.18 -0.04 1.64 1.33 2r9aA1 LEU 73 HD13 -0.01 -0.03 -0.28 -0.04 0.93 0.56 2r9aA1 LEU 73 HD23 0.05 0.01 -0.17 -0.04 0.89 0.74 2r9aA1 CYS 74 H -0.08 0.64 0.02 -0.55 8.50 8.53 2r9aA1 CYS 74 HA -0.07 0.03 0.43 -0.75 4.58 4.22 2r9aA1 CYS 74 HB2 -0.07 -0.04 0.05 -0.04 2.97 2.88 2r9aA1 CYS 74 HB3 -0.08 0.12 0.13 -0.04 2.97 3.10 2r9aA1 HIS 75 H -0.04 0.55 -0.13 -0.55 8.41 8.24 2r9aA1 HIS 75 HA -0.10 0.03 0.49 -0.75 4.63 4.29 2r9aA1 HIS 75 HB2 -0.21 -0.03 0.07 -0.04 3.26 3.05 2r9aA1 HIS 75 HB3 -0.32 0.11 -0.03 -0.04 3.20 2.91 2r9aA1 HIS 75 HD2 -0.09 -0.10 0.07 -0.04 6.97 6.80 2r9aA1 HIS 75 HE1 0.06 -0.07 -0.17 -0.04 7.75 7.53 2r9aA1 LEU 76 H -0.06 0.31 -0.48 -0.55 8.37 7.60 2r9aA1 LEU 76 HA 0.02 0.06 0.39 -0.75 4.35 4.06 2r9aA1 LEU 76 HB2 -0.10 0.13 0.11 -0.04 1.64 1.74 2r9aA1 LEU 76 HB3 -0.02 -0.04 -0.10 -0.04 1.64 1.44 2r9aA1 LEU 76 HG -0.17 0.13 -0.05 -0.04 1.64 1.50 2r9aA1 LEU 76 HD13 -0.97 -0.03 -0.14 -0.04 0.93 -0.25 2r9aA1 LEU 76 HD23 0.07 -0.01 -0.15 -0.04 0.89 0.75 2r9aA1 ASP 77 H -0.07 0.41 -0.17 -0.55 8.40 8.02 2r9aA1 ASP 77 HA -0.05 0.07 0.51 -0.75 4.63 4.41 2r9aA1 ASP 77 HB2 -0.07 -0.02 0.04 -0.04 2.71 2.62 2r9aA1 ASP 77 HB3 -0.07 0.06 0.15 -0.04 2.70 2.80 2r9aA1 ASN 78 H -0.11 0.61 -0.07 -0.55 8.53 8.42 2r9aA1 ASN 78 HA -0.07 0.07 0.58 -0.75 4.76 4.59 2r9aA1 ASN 78 HB2 -0.14 0.07 0.10 -0.04 2.88 2.87 2r9aA1 ASN 78 HB3 -0.10 -0.02 0.08 -0.04 2.79 2.70 2r9aA1 ASN 78 HD21 -0.04 -0.04 0.00 -0.04 7.03 6.91 2r9aA1 ASN 78 HD22 -0.05 -0.00 0.02 -0.04 7.74 7.67 2r9aA1 LEU 79 H -0.15 0.19 -0.61 -0.55 8.37 7.25 2r9aA1 LEU 79 HA -0.07 0.10 0.68 -0.75 4.35 4.31 2r9aA1 LEU 79 HB2 -0.28 -0.02 0.03 -0.04 1.64 1.32 2r9aA1 LEU 79 HB3 -0.08 0.08 0.10 -0.04 1.64 1.70 2r9aA1 LEU 79 HG 0.20 0.02 -0.32 -0.04 1.64 1.50 2r9aA1 LEU 79 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.93 2r9aA1 LEU 79 HD23 0.14 -0.04 -0.14 -0.04 0.89 0.81 2r9aA1 LEU 80 H -0.02 0.24 -0.21 -0.55 8.37 7.83 2r9aA1 LEU 80 HA 0.02 0.14 0.64 -0.75 4.35 4.40 2r9aA1 LEU 80 HB2 -0.01 0.14 0.07 -0.04 1.64 1.80 2r9aA1 LEU 80 HB3 -0.05 -0.02 -0.06 -0.04 1.64 1.47 2r9aA1 LEU 80 HG 0.16 -0.00 -0.16 -0.04 1.64 1.60 2r9aA1 LEU 80 HD13 -0.12 -0.02 -0.15 -0.04 0.93 0.59 2r9aA1 LEU 80 HD23 0.08 0.01 -0.16 -0.04 0.89 0.78 2r9aA1 ARG 81 H -0.03 0.41 0.02 -0.55 8.46 8.30 2r9aA1 ARG 81 HA -0.02 0.07 0.50 -0.75 4.34 4.14 2r9aA1 ARG 81 HB2 -0.03 -0.00 0.12 -0.04 1.90 1.95 2r9aA1 ARG 81 HB3 -0.02 -0.02 0.02 -0.04 1.80 1.74 2r9aA1 ARG 81 HG2 -0.04 0.19 0.18 -0.04 1.67 1.97 2r9aA1 ARG 81 HG3 -0.04 -0.11 0.00 -0.04 1.67 1.49 2r9aA1 ARG 81 HD2 -0.01 0.01 0.04 -0.04 3.22 3.22 2r9aA1 ARG 81 HD3 -0.02 0.03 0.05 -0.04 3.22 3.24 2r9aA1 PRO 82 HA 0.00 0.07 0.26 -0.51 4.44 4.25 2r9aA1 PRO 82 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 2r9aA1 PRO 82 HB3 0.00 -0.03 0.07 -0.04 2.02 2.02 2r9aA1 PRO 82 HG2 -0.01 0.10 0.06 -0.04 2.03 2.14 2r9aA1 PRO 82 HG3 -0.01 -0.03 0.06 -0.04 2.03 2.00 2r9aA1 PRO 82 HD2 -0.01 0.13 -0.43 -0.04 3.68 3.33 2r9aA1 PRO 82 HD3 -0.03 0.04 0.02 -0.04 3.65 3.64 2r9aA1 LEU 83 H -0.00 0.13 -0.39 -0.55 8.37 7.56 2r9aA1 LEU 83 HA 0.00 -0.03 0.27 -0.75 4.35 3.84 2r9aA1 LEU 83 HB2 0.01 0.10 0.38 -0.04 1.64 2.09 2r9aA1 LEU 83 HB3 -0.07 0.05 0.07 -0.04 1.64 1.65 2r9aA1 LEU 83 HG -0.16 -0.02 0.10 -0.04 1.64 1.53 2r9aA1 LEU 83 HD13 0.00 -0.01 -0.23 -0.04 0.93 0.66 2r9aA1 LEU 83 HD23 -0.11 -0.01 0.15 -0.04 0.89 0.88 2r9aA1 LEU 84 H -0.02 0.35 -0.57 -0.55 8.37 7.58 2r9aA1 LEU 84 HA -0.02 0.14 0.21 -0.75 4.35 3.93 2r9aA1 LEU 84 HB2 -0.04 0.29 0.14 -0.04 1.64 1.99 2r9aA1 LEU 84 HB3 -0.02 -0.02 0.09 -0.04 1.64 1.65 2r9aA1 LEU 84 HG -0.04 0.01 -0.08 -0.04 1.64 1.49 2r9aA1 LEU 84 HD13 -0.14 0.01 -0.19 -0.04 0.93 0.56 2r9aA1 LEU 84 HD23 -0.09 -0.02 -0.11 -0.04 0.89 0.63 2r9aA1 ALA 93 HA -0.01 0.02 0.36 -0.75 4.34 3.96 2r9aA1 ALA 93 HB3 0.01 -0.04 0.09 -0.04 1.41 1.43 2r9aA1 THR 94 H -0.17 0.49 0.33 -0.55 8.28 8.38 2r9aA1 THR 94 HA 0.17 0.14 0.99 -0.75 4.39 4.94 2r9aA1 THR 94 HB 0.05 0.10 -0.19 -0.04 4.32 4.23 2r9aA1 THR 94 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 2r9aA1 PHE 95 H 0.28 0.14 0.27 -0.55 8.34 8.48 2r9aA1 PHE 95 HA 0.02 0.39 0.95 -0.75 4.62 5.23 2r9aA1 PHE 95 HB2 -0.04 0.01 0.11 -0.04 3.15 3.19 2r9aA1 PHE 95 HB3 -0.03 0.01 0.08 -0.04 3.06 3.08 2r9aA1 PHE 95 HD2 0.01 -0.03 -0.05 -0.04 7.28 7.17 2r9aA1 PHE 95 HE2 0.04 0.03 -0.15 -0.04 7.38 7.25 2r9aA1 PHE 95 HZ 0.03 0.05 -0.19 -0.04 7.32 7.16 2r9aA1 SER 96 H 0.11 0.47 0.34 -0.55 8.46 8.83 2r9aA1 SER 96 HA 0.03 0.08 0.32 -0.75 4.49 4.17 2r9aA1 SER 96 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.95 2r9aA1 SER 96 HB3 0.01 0.08 -0.04 -0.04 3.93 3.94 2r9aA1 CYS 97 H -0.03 0.24 0.08 -0.55 8.50 8.24 2r9aA1 CYS 97 HA -0.08 0.29 1.10 -0.75 4.58 5.13 2r9aA1 CYS 97 HB2 -0.07 -0.02 -0.20 -0.04 2.97 2.63 2r9aA1 CYS 97 HB3 -0.09 -0.00 0.04 -0.04 2.97 2.88 2r9aA1 ASP 98 H -0.12 0.62 0.31 -0.55 8.40 8.66 2r9aA1 ASP 98 HA -0.08 0.13 0.88 -0.75 4.63 4.81 2r9aA1 ASP 98 HB2 -0.11 -0.02 0.02 -0.04 2.71 2.56 2r9aA1 ASP 98 HB3 -0.07 0.05 0.03 -0.04 2.70 2.66 2r9aA1 CYS 99 H -0.08 0.15 0.18 -0.55 8.50 8.20 2r9aA1 CYS 99 HA -0.15 0.24 0.94 -0.75 4.58 4.86 2r9aA1 CYS 99 HB2 -0.04 -0.08 0.10 -0.04 2.97 2.91 2r9aA1 CYS 99 HB3 -0.01 0.13 0.01 -0.04 2.97 3.06 2r9aA1 VAL 100 H -0.02 0.61 0.09 -0.55 8.24 8.37 2r9aA1 VAL 100 HA 0.00 0.08 0.58 -0.75 4.13 4.03 2r9aA1 VAL 100 HB 0.02 -0.04 -0.07 -0.04 2.12 1.98 2r9aA1 VAL 100 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.87 2r9aA1 VAL 100 HG23 -0.00 -0.01 -0.17 -0.04 0.95 0.72 2r9aA1 ALA 101 H 0.03 0.10 0.07 -0.55 8.40 8.05 2r9aA1 ALA 101 HA 0.05 0.04 0.32 -0.75 4.34 3.99 2r9aA1 ALA 101 HB3 0.05 0.03 0.12 -0.04 1.41 1.56 2r9aA1 ASP 102 H 0.09 0.05 0.23 -0.55 8.40 8.21 2r9aA1 ASP 102 HA 0.17 0.08 0.38 -0.75 4.63 4.50 2r9aA1 ASP 102 HB2 0.09 -0.06 0.17 -0.04 2.71 2.87 2r9aA1 ASP 102 HB3 0.12 0.10 0.17 -0.04 2.70 3.05 2r9aA1 ALA 103 H 0.13 0.68 -0.21 -0.55 8.40 8.45 2r9aA1 ALA 103 HA 0.32 0.29 0.71 -0.75 4.34 4.91 2r9aA1 ALA 103 HB3 0.09 -0.03 -0.02 -0.04 1.41 1.42 2r9aA1 LEU 104 H -0.11 0.86 0.32 -0.55 8.37 8.89 2r9aA1 LEU 104 HA -0.42 0.19 1.04 -0.75 4.35 4.41 2r9aA1 LEU 104 HB2 -2.29 0.01 -0.09 -0.04 1.64 -0.77 2r9aA1 LEU 104 HB3 -0.87 -0.07 0.01 -0.04 1.64 0.66 2r9aA1 LEU 104 HG -0.42 0.01 -0.28 -0.04 1.64 0.90 2r9aA1 LEU 104 HD13 -0.60 0.04 -0.11 -0.04 0.93 0.22 2r9aA1 LEU 104 HD23 -0.65 -0.02 -0.19 -0.04 0.89 -0.01 2r9aA1 ILE 105 H -0.25 0.82 0.30 -0.55 8.25 8.58 2r9aA1 ILE 105 HA -0.24 0.38 1.19 -0.75 4.18 4.76 2r9aA1 ILE 105 HB -0.19 -0.06 0.07 -0.04 1.89 1.67 2r9aA1 ILE 105 HG12 -0.43 0.02 -0.15 -0.04 1.49 0.89 2r9aA1 ILE 105 HG13 -0.16 -0.06 -0.47 -0.04 1.21 0.49 2r9aA1 ILE 105 HG23 -0.38 -0.01 -0.30 -0.04 0.93 0.19 2r9aA1 ILE 105 HD13 -0.09 -0.01 -0.17 -0.04 0.88 0.56 2r9aA1 LEU 106 H -0.03 0.54 0.20 -0.55 8.37 8.54 2r9aA1 LEU 106 HA -0.00 0.24 1.00 -0.75 4.35 4.83 2r9aA1 LEU 106 HB2 -0.03 -0.01 -0.07 -0.04 1.64 1.49 2r9aA1 LEU 106 HB3 0.18 -0.10 0.10 -0.04 1.64 1.78 2r9aA1 LEU 106 HG 0.24 0.08 -0.20 -0.04 1.64 1.73 2r9aA1 LEU 106 HD13 -0.04 0.02 -0.13 -0.04 0.93 0.74 2r9aA1 LEU 106 HD23 -0.17 -0.01 -0.17 -0.04 0.89 0.50 2r9aA1 ARG 107 H 0.05 0.62 0.34 -0.55 8.46 8.91 2r9aA1 ARG 107 HA -0.00 0.18 0.89 -0.75 4.34 4.65 2r9aA1 ARG 107 HB2 -0.01 -0.07 0.05 -0.04 1.90 1.82 2r9aA1 ARG 107 HB3 -0.04 0.05 -0.02 -0.04 1.80 1.75 2r9aA1 ARG 107 HG2 -0.11 -0.04 -0.28 -0.04 1.67 1.20 2r9aA1 ARG 107 HG3 -0.06 0.10 -0.14 -0.04 1.67 1.53 2r9aA1 ARG 107 HD2 -0.05 -0.02 -0.13 -0.04 3.22 2.97 2r9aA1 ARG 107 HD3 -0.07 0.03 -0.11 -0.04 3.22 3.02 2r9aA1 VAL 108 H 0.01 0.75 0.44 -0.55 8.24 8.89 2r9aA1 VAL 108 HA -0.39 0.24 0.97 -0.75 4.13 4.20 2r9aA1 VAL 108 HB 0.09 -0.12 0.07 -0.04 2.12 2.13 2r9aA1 VAL 108 HG13 -0.15 0.01 -0.22 -0.04 0.97 0.56 2r9aA1 VAL 108 HG23 0.28 0.01 -0.22 -0.04 0.95 0.98 2r9aA1 ARG 109 H -0.26 0.61 0.28 -0.55 8.46 8.54 2r9aA1 ARG 109 HA -0.21 0.18 0.78 -0.75 4.34 4.34 2r9aA1 ARG 109 HB2 -0.06 0.08 0.16 -0.04 1.90 2.04 2r9aA1 ARG 109 HB3 -0.06 -0.02 0.04 -0.04 1.80 1.71 2r9aA1 ARG 109 HG2 0.23 0.07 0.04 -0.04 1.67 1.97 2r9aA1 ARG 109 HG3 0.04 -0.03 -0.21 -0.04 1.67 1.43 2r9aA1 ARG 109 HD2 0.18 -0.03 -0.06 -0.04 3.22 3.27 2r9aA1 ARG 109 HD3 0.06 -0.02 -0.06 -0.04 3.22 3.16 2r9aA1 SER 110 H -0.23 0.65 0.28 -0.55 8.46 8.61 2r9aA1 SER 110 HA -0.03 0.14 0.63 -0.75 4.49 4.47 2r9aA1 SER 110 HB2 0.13 -0.01 0.17 -0.04 3.95 4.20 2r9aA1 SER 110 HB3 -0.00 0.05 -0.27 -0.04 3.93 3.67 2r9aA1 GLU 111 H 0.11 0.29 0.16 -0.55 8.60 8.61 2r9aA1 GLU 111 HA -0.03 0.20 0.94 -0.75 4.29 4.65 2r9aA1 GLU 111 HB2 -0.01 -0.03 -0.30 -0.04 2.09 1.71 2r9aA1 GLU 111 HB3 -0.01 0.02 -0.30 -0.04 1.99 1.66 2r9aA1 GLU 111 HG2 0.05 0.04 0.05 -0.04 2.34 2.44 2r9aA1 GLU 111 HG3 0.06 -0.05 -0.10 -0.04 2.34 2.21 2r9aA1 LEU 112 H -0.09 0.89 0.20 -0.55 8.37 8.82 2r9aA1 LEU 112 HA -0.14 0.13 0.81 -0.75 4.35 4.39 2r9aA1 LEU 112 HB2 -0.90 0.03 -0.04 -0.04 1.64 0.69 2r9aA1 LEU 112 HB3 -0.28 0.06 0.03 -0.04 1.64 1.40 2r9aA1 LEU 112 HG -0.14 -0.04 -0.12 -0.04 1.64 1.31 2r9aA1 LEU 112 HD13 -0.27 -0.02 -0.09 -0.04 0.93 0.51 2r9aA1 LEU 112 HD23 -0.11 -0.00 -0.19 -0.04 0.89 0.55 2r9aA1 SER 113 H -0.01 0.18 0.07 -0.55 8.46 8.15 2r9aA1 SER 113 HA -0.01 0.03 0.31 -0.75 4.49 4.07 2r9aA1 SER 113 HB2 -0.03 0.13 0.10 -0.04 3.95 4.11 2r9aA1 SER 113 HB3 -0.02 0.01 0.14 -0.04 3.93 4.02 2r9aA1 GLY 114 H -0.00 0.06 -0.32 -0.55 8.43 7.62 2r9aA1 GLY 114 HA2 0.00 -0.01 0.17 -0.51 4.01 3.67 2r9aA1 GLY 114 HA3 0.00 0.05 0.21 -0.51 4.01 3.76 2r9aA1 LEU 115 H -0.01 0.40 -0.66 -0.55 8.37 7.55 2r9aA1 LEU 115 HA 0.01 0.19 0.81 -0.75 4.35 4.60 2r9aA1 LEU 115 HB2 0.01 0.09 0.05 -0.04 1.64 1.76 2r9aA1 LEU 115 HB3 0.03 0.03 -0.01 -0.04 1.64 1.65 2r9aA1 LEU 115 HG 0.01 0.07 -0.13 -0.04 1.64 1.55 2r9aA1 LEU 115 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.89 2r9aA1 LEU 115 HD23 0.02 0.03 0.08 -0.04 0.89 0.97 2r9aA1 PRO 116 HA -0.09 0.12 0.46 -0.51 4.44 4.42 2r9aA1 PRO 116 HB2 -0.08 -0.00 0.03 -0.04 2.28 2.18 2r9aA1 PRO 116 HB3 -0.16 0.04 0.05 -0.04 2.02 1.91 2r9aA1 PRO 116 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 2r9aA1 PRO 116 HG3 -0.01 0.03 0.02 -0.04 2.03 2.03 2r9aA1 PRO 116 HD2 0.03 0.10 0.16 -0.04 3.68 3.92 2r9aA1 PRO 116 HD3 0.01 0.18 0.21 -0.04 3.65 4.00 2r9aA1 PHE 117 H -0.14 1.49 0.53 -0.55 8.34 9.67 2r9aA1 PHE 117 HA -0.13 0.16 0.97 -0.75 4.62 4.85 2r9aA1 PHE 117 HB2 -0.17 0.01 -0.16 -0.04 3.15 2.78 2r9aA1 PHE 117 HB3 -0.24 -0.07 -0.28 -0.04 3.06 2.42 2r9aA1 PHE 117 HD2 -0.01 -0.01 -0.19 -0.04 7.28 7.03 2r9aA1 PHE 117 HE2 -0.15 -0.03 -0.13 -0.04 7.38 7.02 2r9aA1 PHE 117 HZ -0.14 -0.06 -0.10 -0.04 7.32 6.98 2r9aA1 TYR 118 H -0.58 0.20 0.10 -0.55 8.29 7.47 2r9aA1 TYR 118 HA -0.30 0.35 1.01 -0.75 4.56 4.86 2r9aA1 TYR 118 HB2 -0.25 -0.02 -0.02 -0.04 3.06 2.73 2r9aA1 TYR 118 HB3 -0.22 0.02 -0.01 -0.04 2.98 2.73 2r9aA1 TYR 118 HD2 -0.11 0.06 -0.04 -0.04 7.15 7.02 2r9aA1 TYR 118 HE2 -0.05 -0.01 -0.07 -0.04 6.85 6.69 2r9aA1 TRP 119 H -0.07 0.55 0.27 -0.55 7.97 8.17 2r9aA1 TRP 119 HA -0.31 0.12 0.68 -0.75 4.62 4.36 2r9aA1 TRP 119 HB2 -0.38 0.05 -0.30 -0.04 3.23 2.55 2r9aA1 TRP 119 HB3 -0.17 -0.02 -0.10 -0.04 3.23 2.91 2r9aA1 TRP 119 HD1 -1.14 -0.01 -0.39 -0.04 7.22 5.64 2r9aA1 TRP 119 HE1 -0.71 -0.05 -0.24 -0.04 10.20 9.16 2r9aA1 TRP 119 HE3 -0.12 0.14 0.02 -0.04 7.59 7.58 2r9aA1 TRP 119 HZ2 0.02 -0.06 -0.10 -0.04 7.44 7.26 2r9aA1 TRP 119 HZ3 -0.10 -0.01 -0.01 -0.04 7.13 6.96 2r9aA1 TRP 119 HH2 -0.03 -0.07 -0.01 -0.04 7.19 7.04 2r9aA1 ASN 120 H -1.22 0.20 0.06 -0.55 8.53 7.03 2r9aA1 ASN 120 HA -0.21 0.29 1.14 -0.75 4.76 5.22 2r9aA1 ASN 120 HB2 -0.26 -0.05 0.01 -0.04 2.88 2.55 2r9aA1 ASN 120 HB3 -0.42 0.04 -0.20 -0.04 2.79 2.18 2r9aA1 ASN 120 HD21 -0.15 0.03 -0.14 -0.04 7.03 6.73 2r9aA1 ASN 120 HD22 -0.12 -0.01 -0.10 -0.04 7.74 7.47 2r9aA1 PHE 121 H 0.20 1.17 0.27 -0.55 8.34 9.42 2r9aA1 PHE 121 HA 0.21 0.04 0.74 -0.75 4.62 4.85 2r9aA1 PHE 121 HB2 0.05 -0.04 0.16 -0.04 3.15 3.27 2r9aA1 PHE 121 HB3 0.11 -0.01 -0.10 -0.04 3.06 3.02 2r9aA1 PHE 121 HD2 0.17 0.07 -0.15 -0.04 7.28 7.34 2r9aA1 PHE 121 HE2 -0.42 -0.00 -0.20 -0.04 7.38 6.72 2r9aA1 PHE 121 HZ -0.11 0.02 -0.17 -0.04 7.32 7.02 2r9aA1 HIS 122 H 0.26 0.15 0.09 -0.55 8.41 8.36 2r9aA1 HIS 122 HA 0.01 0.26 1.08 -0.75 4.63 5.23 2r9aA1 HIS 122 HB2 -0.02 -0.05 0.17 -0.04 3.26 3.32 2r9aA1 HIS 122 HB3 -0.00 0.01 0.01 -0.04 3.20 3.17 2r9aA1 HIS 122 HD2 -0.29 0.22 -0.13 -0.04 6.97 6.72 2r9aA1 HIS 122 HE1 -0.11 -0.01 -0.11 -0.04 7.75 7.48 2r9aA1 CYS 123 H 0.04 0.83 0.20 -0.55 8.50 9.02 2r9aA1 CYS 123 HA 0.18 0.41 0.73 -0.75 4.58 5.14 2r9aA1 CYS 123 HB2 0.14 -0.05 0.00 -0.04 2.97 3.02 2r9aA1 CYS 123 HB3 0.28 -0.06 -0.34 -0.04 2.97 2.81 2r9aA1 LEU 125 HA -0.24 0.07 0.43 -0.75 4.35 3.86 2r9aA1 LEU 125 HB2 0.01 -0.10 0.14 -0.04 1.64 1.65 2r9aA1 LEU 125 HB3 -0.10 0.05 0.07 -0.04 1.64 1.61 2r9aA1 LEU 125 HG 0.07 0.27 0.29 -0.04 1.64 2.22 2r9aA1 LEU 125 HD13 -0.01 -0.04 0.09 -0.04 0.93 0.93 2r9aA1 LEU 125 HD23 -0.54 -0.02 0.11 -0.04 0.89 0.40 2r9aA1 ALA 126 H -0.08 0.70 0.24 -0.55 8.40 8.71 2r9aA1 ALA 126 HA 0.11 -0.03 0.54 -0.75 4.34 4.21 2r9aA1 ALA 126 HB3 0.07 -0.02 -0.13 -0.04 1.41 1.28 2r9aA1 SER 127 H 0.00 0.04 0.19 -0.55 8.46 8.14 2r9aA1 SER 127 HA 0.01 0.20 0.51 -0.75 4.49 4.46 2r9aA1 SER 127 HB2 0.01 0.05 0.19 -0.04 3.95 4.16 2r9aA1 SER 127 HB3 0.01 0.08 0.19 -0.04 3.93 4.16 2r9aA1 PRO 128 HA 0.01 0.12 0.50 -0.51 4.44 4.55 2r9aA1 PRO 128 HB2 0.00 0.01 0.05 -0.04 2.28 2.31 2r9aA1 PRO 128 HB3 -0.00 0.08 0.10 -0.04 2.02 2.15 2r9aA1 PRO 128 HG2 -0.00 0.05 0.10 -0.04 2.03 2.13 2r9aA1 PRO 128 HG3 -0.01 0.11 0.09 -0.04 2.03 2.18 2r9aA1 PRO 128 HD2 0.00 0.05 0.23 -0.04 3.68 3.93 2r9aA1 PRO 128 HD3 0.00 0.20 0.24 -0.04 3.65 4.05 2r9aA1 SER 129 H 0.01 0.12 -0.14 -0.55 8.46 7.90 2r9aA1 SER 129 HA 0.01 0.11 0.42 -0.75 4.49 4.28 2r9aA1 SER 129 HB2 0.00 0.00 0.09 -0.04 3.95 4.01 2r9aA1 SER 129 HB3 0.00 -0.04 0.02 -0.04 3.93 3.87 2r9aA1 LEU 130 H 0.02 0.07 -0.26 -0.55 8.37 7.65 2r9aA1 LEU 130 HA 0.11 0.11 0.41 -0.75 4.35 4.23 2r9aA1 LEU 130 HB2 0.04 0.10 0.02 -0.04 1.64 1.76 2r9aA1 LEU 130 HB3 0.18 0.07 -0.09 -0.04 1.64 1.77 2r9aA1 LEU 130 HG -0.07 -0.11 0.02 -0.04 1.64 1.44 2r9aA1 LEU 130 HD13 -0.46 -0.02 0.01 -0.04 0.93 0.42 2r9aA1 LEU 130 HD23 0.06 0.03 -0.06 -0.04 0.89 0.87 2r9aA1 VAL 131 H 0.06 0.35 -0.27 -0.55 8.24 7.84 2r9aA1 VAL 131 HA 0.16 0.06 0.23 -0.75 4.13 3.83 2r9aA1 VAL 131 HB 0.03 0.03 0.08 -0.04 2.12 2.21 2r9aA1 VAL 131 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.83 2r9aA1 VAL 131 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 2r9aA1 SER 132 H 0.05 0.50 -0.19 -0.55 8.46 8.28 2r9aA1 SER 132 HA 0.05 -0.05 0.58 -0.75 4.49 4.31 2r9aA1 SER 132 HB2 0.02 -0.04 0.10 -0.04 3.95 3.99 2r9aA1 SER 132 HB3 0.02 0.14 0.18 -0.04 3.93 4.23 2r9aA1 GLN 133 H 0.06 0.39 -0.14 -0.55 8.47 8.22 2r9aA1 GLN 133 HA 0.05 0.05 0.28 -0.75 4.36 3.99 2r9aA1 GLN 133 HB2 -0.12 -0.01 0.06 -0.04 2.15 2.04 2r9aA1 GLN 133 HB3 0.00 0.04 0.03 -0.04 2.02 2.04 2r9aA1 GLN 133 HG2 0.01 0.34 0.15 -0.04 2.40 2.86 2r9aA1 GLN 133 HG3 -0.00 -0.11 -0.04 -0.04 2.39 2.21 2r9aA1 GLN 133 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.88 2r9aA1 GLN 133 HE22 0.18 0.06 -0.02 -0.04 7.69 7.87 2r9aA1 HIS 134 H 0.22 0.51 -0.12 -0.55 8.41 8.48 2r9aA1 HIS 134 HA 0.32 0.26 0.60 -0.75 4.63 5.05 2r9aA1 HIS 134 HB2 0.28 0.02 -0.02 -0.04 3.26 3.50 2r9aA1 HIS 134 HB3 0.51 -0.01 -0.14 -0.04 3.20 3.51 2r9aA1 HIS 134 HD2 0.10 -0.11 -0.05 -0.04 6.97 6.86 2r9aA1 HIS 134 HE1 -0.04 -0.02 -0.90 -0.04 7.75 6.76 2r9aA1 LEU 135 H 0.28 0.17 -0.22 -0.55 8.37 8.05 2r9aA1 LEU 135 HA 0.33 0.21 0.87 -0.75 4.35 5.00 2r9aA1 LEU 135 HB2 0.11 0.10 0.20 -0.04 1.64 2.01 2r9aA1 LEU 135 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.56 2r9aA1 LEU 135 HG 0.27 -0.07 -0.21 -0.04 1.64 1.58 2r9aA1 LEU 135 HD13 -0.17 -0.03 -0.09 -0.04 0.93 0.60 2r9aA1 LEU 135 HD23 -0.18 0.08 -0.05 -0.04 0.89 0.70 2r9aA1 ILE 136 H 0.10 0.43 0.25 -0.55 8.25 8.48 2r9aA1 ILE 136 HA 0.04 -0.01 0.11 -0.75 4.18 3.57 2r9aA1 ILE 136 HB 0.04 -0.06 0.23 -0.04 1.89 2.06 2r9aA1 ILE 136 HG12 0.01 -0.00 -0.00 -0.04 1.49 1.45 2r9aA1 ILE 136 HG13 0.02 0.02 0.03 -0.04 1.21 1.24 2r9aA1 ILE 136 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.77 2r9aA1 ILE 136 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 2r9aA1 ARG 137 H 0.07 0.46 0.10 -0.55 8.46 8.55 2r9aA1 ARG 137 HA 0.05 -0.05 0.26 -0.75 4.34 3.84 2r9aA1 ARG 137 HB2 0.05 0.19 0.08 -0.04 1.90 2.19 2r9aA1 ARG 137 HB3 -0.02 -0.02 -0.03 -0.04 1.80 1.68 2r9aA1 ARG 137 HG2 -0.04 -0.05 0.00 -0.04 1.67 1.54 2r9aA1 ARG 137 HG3 0.00 -0.09 0.03 -0.04 1.67 1.57 2r9aA1 ARG 137 HD2 -0.04 -0.12 -0.06 -0.04 3.22 2.96 2r9aA1 ARG 137 HD3 -0.05 0.07 -0.11 -0.04 3.22 3.10 2r9aA1 PRO 138 HA 0.01 -0.02 0.44 -0.51 4.44 4.35 2r9aA1 PRO 138 HB2 -0.08 0.01 -0.08 -0.04 2.28 2.09 2r9aA1 PRO 138 HB3 -0.23 -0.02 0.05 -0.04 2.02 1.79 2r9aA1 PRO 138 HG2 0.33 0.12 -0.30 -0.04 2.03 2.14 2r9aA1 PRO 138 HG3 0.19 0.16 -0.13 -0.04 2.03 2.21 2r9aA1 PRO 138 HD2 0.16 -0.05 -0.52 -0.04 3.68 3.22 2r9aA1 PRO 138 HD3 0.14 0.14 -0.00 -0.04 3.65 3.88 2r9aA1 LEU 139 H 0.17 0.53 -0.26 -0.55 8.37 8.27 2r9aA1 LEU 139 HA 0.18 -0.02 0.26 -0.75 4.35 4.03 2r9aA1 LEU 139 HB2 0.08 0.24 0.09 -0.04 1.64 2.02 2r9aA1 LEU 139 HB3 0.05 -0.13 0.10 -0.04 1.64 1.62 2r9aA1 LEU 139 HG 0.18 0.09 0.03 -0.04 1.64 1.90 2r9aA1 LEU 139 HD13 -0.14 -0.06 -0.07 -0.04 0.93 0.62 2r9aA1 LEU 139 HD23 0.02 -0.03 0.01 -0.04 0.89 0.85 2r9aA1 GLY 141 HA2 0.12 -0.19 0.20 -0.51 4.01 3.63 2r9aA1 GLY 141 HA3 0.15 0.05 0.20 -0.51 4.01 3.89 2r9aA1 SER 143 HA 0.04 -0.08 0.36 -0.75 4.49 4.06 2r9aA1 SER 143 HB2 0.04 -0.04 0.02 -0.04 3.95 3.93 2r9aA1 SER 143 HB3 0.04 -0.09 0.01 -0.04 3.93 3.85 2r9aA1 LEU 144 H 0.04 0.33 -0.49 -0.55 8.37 7.70 2r9aA1 LEU 144 HA 0.02 -0.01 0.52 -0.75 4.35 4.12 2r9aA1 LEU 144 HB2 0.04 0.24 0.16 -0.04 1.64 2.04 2r9aA1 LEU 144 HB3 0.03 -0.06 0.02 -0.04 1.64 1.58 2r9aA1 LEU 144 HG 0.03 0.04 -0.00 -0.04 1.64 1.66 2r9aA1 LEU 144 HD13 0.03 0.02 0.03 -0.04 0.93 0.97 2r9aA1 LEU 144 HD23 0.02 -0.03 0.00 -0.04 0.89 0.84 2r9aA1 ALA 145 H 0.03 0.74 0.29 -0.55 8.40 8.91 2r9aA1 ALA 145 HA 0.01 -0.02 0.44 -0.75 4.34 4.02 2r9aA1 ALA 145 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 2r9aA1 LEU 146 H 0.03 0.28 -0.28 -0.55 8.37 7.85 2r9aA1 LEU 146 HA 0.01 0.02 0.52 -0.75 4.35 4.14 2r9aA1 LEU 146 HB2 0.03 0.15 0.13 -0.04 1.64 1.91 2r9aA1 LEU 146 HB3 0.02 -0.05 0.03 -0.04 1.64 1.60 2r9aA1 LEU 146 HG 0.04 0.02 -0.02 -0.04 1.64 1.63 2r9aA1 LEU 146 HD13 0.06 0.03 0.02 -0.04 0.93 1.00 2r9aA1 LEU 146 HD23 0.02 -0.01 0.02 -0.04 0.89 0.87 2r9aA1 GLN 147 H 0.02 0.59 -0.22 -0.55 8.47 8.31 2r9aA1 GLN 147 HA 0.01 -0.06 0.44 -0.75 4.36 3.99 2r9aA1 GLN 147 HB2 0.02 0.05 0.15 -0.04 2.15 2.33 2r9aA1 GLN 147 HB3 0.02 0.17 0.28 -0.04 2.02 2.44 2r9aA1 GLN 147 HG2 0.01 -0.02 0.03 -0.04 2.40 2.38 2r9aA1 GLN 147 HG3 0.01 -0.03 -0.06 -0.04 2.39 2.27 2r9aA1 GLN 147 HE21 0.02 -0.05 0.03 -0.04 6.97 6.94 2r9aA1 GLN 147 HE22 0.02 0.00 0.02 -0.04 7.69 7.69 2r9aA1 CYS 148 H 0.01 0.47 -0.19 -0.55 8.50 8.24 2r9aA1 CYS 148 HA 0.00 -0.01 0.58 -0.75 4.58 4.40 2r9aA1 CYS 148 HB2 0.01 0.18 0.19 -0.04 2.97 3.31 2r9aA1 CYS 148 HB3 0.00 -0.07 -0.00 -0.04 2.97 2.86 2r9aA1 GLN 149 H 0.00 0.51 -0.12 -0.55 8.47 8.32 2r9aA1 GLN 149 HA -0.01 -0.00 0.45 -0.75 4.36 4.04 2r9aA1 GLN 149 HB2 -0.01 0.19 0.26 -0.04 2.15 2.56 2r9aA1 GLN 149 HB3 -0.02 -0.07 0.02 -0.04 2.02 1.92 2r9aA1 GLN 149 HG2 -0.01 -0.07 0.05 -0.04 2.40 2.33 2r9aA1 GLN 149 HG3 0.00 0.27 0.13 -0.04 2.39 2.74 2r9aA1 GLN 149 HE21 0.01 0.01 -0.03 -0.04 6.97 6.91 2r9aA1 GLN 149 HE22 0.00 -0.00 -0.05 -0.04 7.69 7.60 2r9aA1 VAL 150 H -0.01 0.64 -0.01 -0.55 8.24 8.31 2r9aA1 VAL 150 HA -0.05 -0.01 0.41 -0.75 4.13 3.72 2r9aA1 VAL 150 HB 0.00 0.16 0.18 -0.04 2.12 2.42 2r9aA1 VAL 150 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.87 2r9aA1 VAL 150 HG23 -0.01 0.05 0.05 -0.04 0.95 1.00 2r9aA1 ARG 151 H -0.00 0.54 -0.17 -0.55 8.46 8.28 2r9aA1 ARG 151 HA 0.01 -0.06 0.39 -0.75 4.34 3.92 2r9aA1 ARG 151 HB2 0.00 0.18 0.21 -0.04 1.90 2.26 2r9aA1 ARG 151 HB3 0.01 -0.04 -0.03 -0.04 1.80 1.69 2r9aA1 ARG 151 HG2 0.02 0.02 0.07 -0.04 1.67 1.74 2r9aA1 ARG 151 HG3 0.01 0.00 0.04 -0.04 1.67 1.68 2r9aA1 ARG 151 HD2 0.02 -0.01 0.05 -0.04 3.22 3.24 2r9aA1 ARG 151 HD3 0.03 -0.07 0.06 -0.04 3.22 3.21 2r9aA1 GLU 152 H -0.02 0.71 -0.12 -0.55 8.60 8.63 2r9aA1 GLU 152 HA -0.02 -0.00 0.68 -0.75 4.29 4.20 2r9aA1 GLU 152 HB2 -0.02 0.18 0.22 -0.04 2.09 2.43 2r9aA1 GLU 152 HB3 -0.03 -0.07 0.08 -0.04 1.99 1.94 2r9aA1 GLU 152 HG2 -0.01 -0.07 0.07 -0.04 2.34 2.29 2r9aA1 GLU 152 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 2r9aA1 LEU 153 H -0.06 0.59 -0.12 -0.55 8.37 8.23 2r9aA1 LEU 153 HA -0.11 0.04 0.53 -0.75 4.35 4.05 2r9aA1 LEU 153 HB2 -0.12 0.11 0.15 -0.04 1.64 1.74 2r9aA1 LEU 153 HB3 -0.17 -0.08 0.04 -0.04 1.64 1.39 2r9aA1 LEU 153 HG -0.06 0.19 -0.02 -0.04 1.64 1.71 2r9aA1 LEU 153 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.74 2r9aA1 LEU 153 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.75 2r9aA1 ALA 154 H -0.09 0.60 0.01 -0.55 8.40 8.37 2r9aA1 ALA 154 HA -0.49 0.02 0.56 -0.75 4.34 3.67 2r9aA1 ALA 154 HB3 0.12 0.01 0.09 -0.04 1.41 1.59 2r9aA1 THR 155 H -0.03 0.46 -0.18 -0.55 8.28 7.98 2r9aA1 THR 155 HA 0.06 -0.01 0.57 -0.75 4.39 4.26 2r9aA1 THR 155 HB 0.02 -0.00 0.14 -0.04 4.32 4.44 2r9aA1 THR 155 HG23 -0.01 0.03 0.11 -0.04 1.22 1.30 2r9aA1 LEU 156 H -0.07 0.41 -0.20 -0.55 8.37 7.96 2r9aA1 LEU 156 HA -0.05 0.01 0.51 -0.75 4.35 4.06 2r9aA1 LEU 156 HB2 -0.11 0.09 0.24 -0.04 1.64 1.82 2r9aA1 LEU 156 HB3 -0.09 -0.05 0.02 -0.04 1.64 1.48 2r9aA1 LEU 156 HG -0.05 0.24 0.13 -0.04 1.64 1.92 2r9aA1 LEU 156 HD13 -0.06 -0.03 0.01 -0.04 0.93 0.81 2r9aA1 LEU 156 HD23 -0.04 -0.03 0.04 -0.04 0.89 0.82 2r9aA1 LEU 157 H -0.22 0.48 -0.21 -0.55 8.37 7.87 2r9aA1 LEU 157 HA -0.16 0.01 0.44 -0.75 4.35 3.88 2r9aA1 LEU 157 HB2 -0.75 0.10 0.25 -0.04 1.64 1.20 2r9aA1 LEU 157 HB3 -0.60 -0.11 -0.03 -0.04 1.64 0.86 2r9aA1 LEU 157 HG -0.36 0.03 0.04 -0.04 1.64 1.31 2r9aA1 LEU 157 HD13 -1.31 -0.01 -0.05 -0.04 0.93 -0.48 2r9aA1 LEU 157 HD23 -0.20 -0.03 0.02 -0.04 0.89 0.65 2r9aA1 HIS 158 H 0.05 0.49 -0.15 -0.55 8.41 8.26 2r9aA1 HIS 158 HA 0.06 -0.02 0.44 -0.75 4.63 4.36 2r9aA1 HIS 158 HB2 0.11 -0.02 0.13 -0.04 3.26 3.45 2r9aA1 HIS 158 HB3 0.03 0.12 0.19 -0.04 3.20 3.50 2r9aA1 HIS 158 HD2 0.02 0.03 0.07 -0.04 6.97 7.05 2r9aA1 HIS 158 HE1 0.02 -0.02 0.03 -0.04 7.75 7.74 2r9aA1 LYS 160 HA -0.03 -0.12 0.37 -0.75 4.32 3.79 2r9aA1 LYS 160 HB2 -0.05 0.14 0.18 -0.04 1.87 2.11 2r9aA1 LYS 160 HB3 -0.01 -0.08 0.04 -0.04 1.79 1.70 2r9aA1 LYS 160 HG2 -0.01 -0.08 0.09 -0.04 1.46 1.42 2r9aA1 LYS 160 HG3 -0.03 0.04 0.13 -0.04 1.46 1.55 2r9aA1 LYS 160 HD2 -0.05 0.05 0.02 -0.04 1.69 1.67 2r9aA1 LYS 160 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.60 2r9aA1 LYS 160 HE2 -0.04 0.06 0.03 -0.04 2.99 3.00 2r9aA1 LYS 160 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.90 2r9aA1 ASP 161 H -0.02 0.55 -0.77 -0.55 8.40 7.61 2r9aA1 ASP 161 HA 0.03 -0.02 0.57 -0.75 4.63 4.45 2r9aA1 ASP 161 HB2 0.11 0.15 0.19 -0.04 2.71 3.12 2r9aA1 ASP 161 HB3 0.09 -0.08 0.08 -0.04 2.70 2.76 2r9aA1 LEU 162 H -0.17 0.52 0.30 -0.55 8.37 8.47 2r9aA1 LEU 162 HA -0.06 0.03 0.52 -0.75 4.35 4.09 2r9aA1 LEU 162 HB2 -0.16 0.05 0.05 -0.04 1.64 1.53 2r9aA1 LEU 162 HB3 -0.10 -0.05 0.07 -0.04 1.64 1.52 2r9aA1 LEU 162 HG -0.60 0.18 0.12 -0.04 1.64 1.30 2r9aA1 LEU 162 HD13 -0.23 -0.00 0.00 -0.04 0.93 0.66 2r9aA1 LEU 162 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.84 2r9aA1 GLU 163 H -0.06 0.25 -0.34 -0.55 8.60 7.90 2r9aA1 GLU 163 HA -0.11 0.07 0.51 -0.75 4.29 4.01 2r9aA1 GLU 163 HB2 -0.04 0.02 0.10 -0.04 2.09 2.13 2r9aA1 GLU 163 HB3 0.02 0.18 0.16 -0.04 1.99 2.31 2r9aA1 GLU 163 HG2 -0.01 -0.04 -0.11 -0.04 2.34 2.13 2r9aA1 GLU 163 HG3 -0.10 -0.02 0.03 -0.04 2.34 2.22 2r9aA1 ILE 164 H 0.04 0.53 0.06 -0.55 8.25 8.33 2r9aA1 ILE 164 HA 0.31 0.05 0.48 -0.75 4.18 4.27 2r9aA1 ILE 164 HB 0.10 -0.06 0.10 -0.04 1.89 1.98 2r9aA1 ILE 164 HG12 0.05 0.12 0.21 -0.04 1.49 1.83 2r9aA1 ILE 164 HG13 0.06 -0.04 -0.09 -0.04 1.21 1.10 2r9aA1 ILE 164 HG23 0.08 0.07 0.06 -0.04 0.93 1.10 2r9aA1 ILE 164 HD13 0.05 0.00 -0.03 -0.04 0.88 0.86 2r9aA1 GLN 165 H 0.02 0.52 -0.21 -0.55 8.47 8.26 2r9aA1 GLN 165 HA 0.04 -0.03 0.56 -0.75 4.36 4.18 2r9aA1 GLN 165 HB2 0.00 0.13 0.18 -0.04 2.15 2.42 2r9aA1 GLN 165 HB3 0.02 -0.05 0.07 -0.04 2.02 2.01 2r9aA1 GLN 165 HG2 0.04 -0.08 0.08 -0.04 2.40 2.40 2r9aA1 GLN 165 HG3 0.04 0.24 0.16 -0.04 2.39 2.79 2r9aA1 GLN 165 HE21 0.09 -0.03 -0.02 -0.04 6.97 6.97 2r9aA1 GLN 165 HE22 0.07 0.03 -0.03 -0.04 7.69 7.71 2r9aA1 ASP 166 H -0.05 0.48 -0.26 -0.55 8.40 8.02 2r9aA1 ASP 166 HA -0.05 -0.01 0.47 -0.75 4.63 4.28 2r9aA1 ASP 166 HB2 -0.10 0.04 0.17 -0.04 2.71 2.78 2r9aA1 ASP 166 HB3 -0.20 0.18 0.22 -0.04 2.70 2.86 2r9aA1 TYR 167 H 0.03 0.31 -0.43 -0.55 8.29 7.64 2r9aA1 TYR 167 HA -0.00 0.04 0.64 -0.75 4.56 4.48 2r9aA1 TYR 167 HB2 -0.00 0.12 0.21 -0.04 3.06 3.35 2r9aA1 TYR 167 HB3 -0.00 -0.03 -0.07 -0.04 2.98 2.84 2r9aA1 TYR 167 HD2 -0.01 -0.02 -0.02 -0.04 7.15 7.07 2r9aA1 TYR 167 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.74 2r9aA1 GLN 168 H 0.12 0.62 0.16 -0.55 8.47 8.82 2r9aA1 GLN 168 HA 0.06 0.19 0.58 -0.75 4.36 4.43 2r9aA1 GLN 168 HB2 0.04 -0.01 0.08 -0.04 2.15 2.21 2r9aA1 GLN 168 HB3 0.06 -0.03 0.13 -0.04 2.02 2.14 2r9aA1 GLN 168 HG2 0.06 0.14 0.24 -0.04 2.40 2.79 2r9aA1 GLN 168 HG3 0.04 0.00 0.12 -0.04 2.39 2.51 2r9aA1 GLN 168 HE21 0.04 0.01 -0.01 -0.04 6.97 6.97 2r9aA1 GLN 168 HE22 0.04 -0.04 0.01 -0.04 7.69 7.66 2r9aA1 GLU 169 H 0.03 0.49 0.21 -0.55 8.60 8.79 2r9aA1 GLU 169 HA 0.02 -0.01 0.34 -0.75 4.29 3.88 2r9aA1 GLU 169 HB2 0.01 -0.07 0.07 -0.04 2.09 2.06 2r9aA1 GLU 169 HB3 0.02 -0.10 0.16 -0.04 1.99 2.03 2r9aA1 GLU 169 HG2 -0.00 0.24 -0.53 -0.04 2.34 2.01 2r9aA1 GLU 169 HG3 -0.00 -0.01 -0.11 -0.04 2.34 2.18 2r9aA1 SER 170 H 0.01 0.11 -0.42 -0.55 8.46 7.61 2r9aA1 SER 170 HA 0.01 0.21 1.00 -0.75 4.49 4.96 2r9aA1 SER 170 HB2 -0.01 -0.03 0.01 -0.04 3.95 3.88 2r9aA1 SER 170 HB3 -0.01 -0.02 -0.15 -0.04 3.93 3.71 2r9aA1 GLY 171 H 0.00 0.74 0.25 -0.55 8.43 8.87 2r9aA1 GLY 171 HA2 0.02 -0.08 0.40 -0.51 4.01 3.85 2r9aA1 GLY 171 HA3 0.09 -0.03 0.50 -0.51 4.01 4.06 2r9aA1 ALA 172 H 0.04 0.09 -0.81 -0.55 8.40 7.17 2r9aA1 ALA 172 HA 0.03 0.04 0.20 -0.75 4.34 3.86 2r9aA1 ALA 172 HB3 0.02 0.02 0.19 -0.04 1.41 1.60 2r9aA1 THR 173 H 0.06 0.35 0.10 -0.55 8.28 8.23 2r9aA1 THR 173 HA 0.02 0.16 0.88 -0.75 4.39 4.69 2r9aA1 THR 173 HB 0.01 -0.05 0.07 -0.04 4.32 4.31 2r9aA1 THR 173 HG23 0.04 0.04 -0.32 -0.04 1.22 0.94 2r9aA1 LEU 174 H -0.00 0.21 0.17 -0.55 8.37 8.20 2r9aA1 LEU 174 HA -0.00 0.14 0.74 -0.75 4.35 4.47 2r9aA1 LEU 174 HB2 -0.00 0.01 -0.02 -0.04 1.64 1.59 2r9aA1 LEU 174 HB3 -0.00 -0.02 0.10 -0.04 1.64 1.68 2r9aA1 LEU 174 HG 0.01 -0.04 0.06 -0.04 1.64 1.63 2r9aA1 LEU 174 HD13 0.01 0.24 -0.33 -0.04 0.93 0.81 2r9aA1 LEU 174 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 2r9aA1 ILE 175 H -0.01 0.10 0.12 -0.55 8.25 7.91 2r9aA1 ILE 175 HA -0.04 0.28 0.80 -0.75 4.18 4.46 2r9aA1 ILE 175 HB -0.03 -0.23 0.21 -0.04 1.89 1.80 2r9aA1 ILE 175 HG12 -0.01 0.08 0.07 -0.04 1.49 1.58 2r9aA1 ILE 175 HG13 -0.01 -0.11 0.00 -0.04 1.21 1.05 2r9aA1 ILE 175 HG23 -0.07 0.05 -0.10 -0.04 0.93 0.77 2r9aA1 ILE 175 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.80 2r9aA1 ARG 176 H -0.02 0.16 0.13 -0.55 8.46 8.17 2r9aA1 ARG 176 HA -0.01 0.24 0.78 -0.75 4.34 4.59 2r9aA1 ARG 176 HB2 -0.02 0.06 0.12 -0.04 1.90 2.02 2r9aA1 ARG 176 HB3 -0.01 -0.04 0.06 -0.04 1.80 1.77 2r9aA1 ARG 176 HG2 -0.01 -0.07 0.10 -0.04 1.67 1.65 2r9aA1 ARG 176 HG3 -0.01 0.06 0.14 -0.04 1.67 1.82 2r9aA1 ARG 176 HD2 -0.01 0.03 0.03 -0.04 3.22 3.23 2r9aA1 ARG 176 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 2r9aA1 ASP 177 H -0.01 0.02 -0.14 -0.55 8.40 7.72 2r9aA1 ASP 177 HA -0.00 -0.01 0.31 -0.75 4.63 4.18 2r9aA1 ASP 177 HB2 -0.00 0.36 -0.02 -0.04 2.71 3.01 2r9aA1 ASP 177 HB3 0.00 0.01 0.05 -0.04 2.70 2.71 2r9aA1 ARG 178 H -0.00 0.16 -0.69 -0.55 8.46 7.38 2r9aA1 ARG 178 HA 0.00 0.18 0.51 -0.75 4.34 4.28 2r9aA1 ARG 178 HB2 -0.00 -0.04 0.01 -0.04 1.90 1.83 2r9aA1 ARG 178 HB3 0.00 0.03 0.17 -0.04 1.80 1.96 2r9aA1 ARG 178 HG2 -0.00 0.04 -0.00 -0.04 1.67 1.67 2r9aA1 ARG 178 HG3 -0.00 -0.00 0.03 -0.04 1.67 1.65 2r9aA1 ARG 178 HD2 0.00 -0.00 0.04 -0.04 3.22 3.22 2r9aA1 ARG 178 HD3 0.00 0.03 0.04 -0.04 3.22 3.24 2r9aA1 LEU 179 H 0.00 -0.09 -0.66 -0.55 8.37 7.07 2r9aA1 LEU 179 HA 0.00 0.28 0.80 -0.75 4.35 4.68 2r9aA1 LEU 179 HB2 -0.01 -0.12 -0.12 -0.04 1.64 1.34 2r9aA1 LEU 179 HB3 -0.00 0.05 0.06 -0.04 1.64 1.70 2r9aA1 LEU 179 HG -0.00 -0.10 -0.56 -0.04 1.64 0.94 2r9aA1 LEU 179 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2r9aA1 LEU 179 HD23 -0.00 0.05 -0.02 -0.04 0.89 0.87 2r9aA1 LYS 180 H 0.01 0.10 -0.06 -0.55 8.42 7.91 2r9aA1 LYS 180 HA 0.01 0.01 0.40 -0.75 4.32 3.98 2r9aA1 LYS 180 HB2 0.01 -0.13 0.11 -0.04 1.87 1.82 2r9aA1 LYS 180 HB3 0.01 0.06 0.12 -0.04 1.79 1.95 2r9aA1 LYS 180 HG2 0.02 0.21 -0.21 -0.04 1.46 1.44 2r9aA1 LYS 180 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 2r9aA1 LYS 180 HD2 0.01 -0.06 0.02 -0.04 1.69 1.62 2r9aA1 LYS 180 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2r9aA1 LYS 180 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 2r9aA1 LYS 180 HE3 0.03 0.05 -0.02 -0.04 2.99 3.00 2r9aA1 THR 181 H 0.02 0.08 0.21 -0.55 8.28 8.04 2r9aA1 THR 181 HA 0.03 0.14 0.60 -0.75 4.39 4.42 2r9aA1 THR 181 HB 0.05 0.02 0.08 -0.04 4.32 4.42 2r9aA1 THR 181 HG23 0.02 0.03 0.01 -0.04 1.22 1.23 2r9aA1 GLU 182 H 0.06 0.11 0.12 -0.55 8.60 8.34 2r9aA1 GLU 182 HA 0.05 0.12 0.58 -0.75 4.29 4.28 2r9aA1 GLU 182 HB2 0.05 -0.01 0.09 -0.04 2.09 2.18 2r9aA1 GLU 182 HB3 0.07 -0.03 0.05 -0.04 1.99 2.04 2r9aA1 GLU 182 HG2 0.05 0.20 -0.05 -0.04 2.34 2.49 2r9aA1 GLU 182 HG3 0.04 -0.03 0.05 -0.04 2.34 2.35 2r9aA1 PRO 183 HA 0.11 0.04 0.52 -0.51 4.44 4.60 2r9aA1 PRO 183 HB2 0.07 0.03 -0.06 -0.04 2.28 2.28 2r9aA1 PRO 183 HB3 0.07 0.03 0.11 -0.04 2.02 2.19 2r9aA1 PRO 183 HG2 0.04 -0.01 0.07 -0.04 2.03 2.09 2r9aA1 PRO 183 HG3 0.04 0.03 0.07 -0.04 2.03 2.14 2r9aA1 PRO 183 HD2 0.04 0.05 0.23 -0.04 3.68 3.96 2r9aA1 PRO 183 HD3 0.05 0.17 0.18 -0.04 3.65 4.01 2r9aA1 PHE 184 H 0.24 0.14 0.14 -0.55 8.34 8.30 2r9aA1 PHE 184 HA 0.03 0.10 0.46 -0.75 4.62 4.47 2r9aA1 PHE 184 HB2 -0.00 0.09 0.03 -0.04 3.15 3.22 2r9aA1 PHE 184 HB3 0.02 0.02 0.05 -0.04 3.06 3.11 2r9aA1 PHE 184 HD2 -0.04 0.03 -0.11 -0.04 7.28 7.12 2r9aA1 PHE 184 HE2 -0.40 0.01 -0.05 -0.04 7.38 6.89 2r9aA1 PHE 184 HZ -0.30 0.02 -0.06 -0.04 7.32 6.94 2r9aA1 GLU 185 H -0.47 0.25 0.12 -0.55 8.60 7.95 2r9aA1 GLU 185 HA -0.29 0.18 0.91 -0.75 4.29 4.34 2r9aA1 GLU 185 HB2 -0.10 0.15 -0.14 -0.04 2.09 1.95 2r9aA1 GLU 185 HB3 -0.13 0.02 0.12 -0.04 1.99 1.96 2r9aA1 GLU 185 HG2 -0.07 0.09 0.01 -0.04 2.34 2.33 2r9aA1 GLU 185 HG3 -0.11 -0.35 -0.07 -0.04 2.34 1.77 2r9aA1 GLU 186 H -0.32 0.26 0.11 -0.55 8.60 8.09 2r9aA1 GLU 186 HA -0.32 0.09 0.32 -0.75 4.29 3.63 2r9aA1 GLU 186 HB2 0.11 0.06 0.10 -0.04 2.09 2.31 2r9aA1 GLU 186 HB3 0.07 0.06 0.08 -0.04 1.99 2.15 2r9aA1 GLU 186 HG2 -0.00 -0.01 0.07 -0.04 2.34 2.36 2r9aA1 GLU 186 HG3 0.00 0.00 -0.11 -0.04 2.34 2.19 2r9aA1 ASN 187 H -0.09 0.08 -0.17 -0.55 8.53 7.81 2r9aA1 ASN 187 HA -0.01 0.12 0.50 -0.75 4.76 4.63 2r9aA1 ASN 187 HB2 -0.03 0.03 0.10 -0.04 2.88 2.93 2r9aA1 ASN 187 HB3 -0.04 -0.06 0.08 -0.04 2.79 2.73 2r9aA1 ASN 187 HD21 -0.01 0.03 -0.13 -0.04 7.03 6.88 2r9aA1 ASN 187 HD22 -0.02 -0.01 -0.39 -0.04 7.74 7.27 2r9aA1 SER 188 H -0.06 0.09 -0.10 -0.55 8.46 7.84 2r9aA1 SER 188 HA -0.02 0.08 0.55 -0.75 4.49 4.34 2r9aA1 SER 188 HB2 -0.01 0.03 0.09 -0.04 3.95 4.01 2r9aA1 SER 188 HB3 -0.03 -0.04 0.10 -0.04 3.93 3.92 2r9aA1 PHE 189 H -0.01 0.55 -0.13 -0.55 8.34 8.20 2r9aA1 PHE 189 HA -0.00 0.05 0.50 -0.75 4.62 4.41 2r9aA1 PHE 189 HB2 -0.20 -0.05 0.01 -0.04 3.15 2.87 2r9aA1 PHE 189 HB3 -0.14 0.01 0.12 -0.04 3.06 3.01 2r9aA1 PHE 189 HD2 0.10 0.00 -0.06 -0.04 7.28 7.28 2r9aA1 PHE 189 HE2 0.02 0.01 -0.04 -0.04 7.38 7.33 2r9aA1 PHE 189 HZ -0.01 0.03 -0.03 -0.04 7.32 7.26 2r9aA1 LEU 190 H 0.08 0.57 -0.09 -0.55 8.37 8.38 2r9aA1 LEU 190 HA -0.14 0.04 0.44 -0.75 4.35 3.93 2r9aA1 LEU 190 HB2 0.03 0.08 0.20 -0.04 1.64 1.91 2r9aA1 LEU 190 HB3 0.03 -0.01 0.01 -0.04 1.64 1.63 2r9aA1 LEU 190 HG 0.17 0.08 0.09 -0.04 1.64 1.94 2r9aA1 LEU 190 HD13 0.05 -0.02 0.00 -0.04 0.93 0.92 2r9aA1 LEU 190 HD23 0.06 -0.01 0.00 -0.04 0.89 0.91 2r9aA1 GLU 191 H -0.02 0.40 -0.07 -0.55 8.60 8.37 2r9aA1 GLU 191 HA -0.01 0.05 0.34 -0.75 4.29 3.92 2r9aA1 GLU 191 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.10 2r9aA1 GLU 191 HB3 -0.01 0.05 0.15 -0.04 1.99 2.13 2r9aA1 GLU 191 HG2 -0.02 0.00 0.21 -0.04 2.34 2.49 2r9aA1 GLU 191 HG3 -0.02 0.07 -0.14 -0.04 2.34 2.20 2r9aA1 GLN 192 H -0.06 0.41 -0.22 -0.55 8.47 8.05 2r9aA1 GLN 192 HA -0.05 0.03 0.50 -0.75 4.36 4.09 2r9aA1 GLN 192 HB2 -0.07 0.07 0.08 -0.04 2.15 2.19 2r9aA1 GLN 192 HB3 -0.04 -0.06 0.06 -0.04 2.02 1.93 2r9aA1 GLN 192 HG2 -0.02 -0.07 0.02 -0.04 2.40 2.29 2r9aA1 GLN 192 HG3 -0.02 0.18 0.13 -0.04 2.39 2.64 2r9aA1 GLN 192 HE21 0.03 -0.07 -0.09 -0.04 6.97 6.80 2r9aA1 GLN 192 HE22 0.01 0.03 -0.12 -0.04 7.69 7.57 2r9aA1 PHE 193 H -0.12 0.38 -0.26 -0.55 8.34 7.79 2r9aA1 PHE 193 HA -0.19 -0.01 0.36 -0.75 4.62 4.02 2r9aA1 PHE 193 HB2 -0.68 0.03 0.12 -0.04 3.15 2.58 2r9aA1 PHE 193 HB3 -0.32 0.12 0.23 -0.04 3.06 3.04 2r9aA1 PHE 193 HD2 -0.12 0.04 0.04 -0.04 7.28 7.20 2r9aA1 PHE 193 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 2r9aA1 PHE 193 HZ 0.01 0.04 -0.05 -0.04 7.32 7.27 2r9aA1 ILE 195 HA -0.06 -0.10 0.33 -0.75 4.18 3.61 2r9aA1 ILE 195 HB -0.05 0.03 0.13 -0.04 1.89 1.95 2r9aA1 ILE 195 HG12 -0.03 -0.09 0.09 -0.04 1.49 1.43 2r9aA1 ILE 195 HG13 -0.03 0.10 0.19 -0.04 1.21 1.43 2r9aA1 ILE 195 HG23 -0.04 -0.03 -0.03 -0.04 0.93 0.79 2r9aA1 ILE 195 HD13 -0.02 -0.03 0.02 -0.04 0.88 0.80 2r9aA1 GLU 196 H -0.14 0.63 -0.63 -0.55 8.60 7.91 2r9aA1 GLU 196 HA -0.09 0.04 0.33 -0.75 4.29 3.81 2r9aA1 GLU 196 HB2 -0.12 0.44 0.15 -0.04 2.09 2.52 2r9aA1 GLU 196 HB3 -0.09 -0.11 0.01 -0.04 1.99 1.75 2r9aA1 GLU 196 HG2 -0.05 -0.07 0.00 -0.04 2.34 2.18 2r9aA1 GLU 196 HG3 -0.06 -0.01 0.01 -0.04 2.34 2.24 2r9aA1 LYS 197 H -0.38 0.57 0.22 -0.55 8.42 8.27 2r9aA1 LYS 197 HA -0.24 0.20 1.15 -0.75 4.32 4.68 2r9aA1 LYS 197 HB2 -1.19 0.09 0.14 -0.04 1.87 0.87 2r9aA1 LYS 197 HB3 -0.46 -0.07 0.08 -0.04 1.79 1.29 2r9aA1 LYS 197 HG2 -0.21 -0.00 -0.23 -0.04 1.46 0.97 2r9aA1 LYS 197 HG3 -0.13 -0.04 -0.04 -0.04 1.46 1.22 2r9aA1 LYS 197 HD2 -0.08 -0.04 0.01 -0.04 1.69 1.54 2r9aA1 LYS 197 HD3 -0.12 0.17 -0.06 -0.04 1.68 1.63 2r9aA1 LYS 197 HE2 -0.04 0.00 -0.07 -0.04 2.99 2.83 2r9aA1 LYS 197 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2r9aA1 LEU 198 H -0.41 0.33 0.17 -0.55 8.37 7.91 2r9aA1 LEU 198 HA -0.22 -0.00 0.25 -0.75 4.35 3.62 2r9aA1 LEU 198 HB2 -0.12 0.06 0.02 -0.04 1.64 1.55 2r9aA1 LEU 198 HB3 -0.11 0.07 -0.02 -0.04 1.64 1.54 2r9aA1 LEU 198 HG -0.02 -0.01 -0.23 -0.04 1.64 1.35 2r9aA1 LEU 198 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.97 2r9aA1 LEU 198 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 2r9aA1 PRO 199 HA -0.04 0.07 0.38 -0.51 4.44 4.33 2r9aA1 PRO 199 HB2 -0.06 0.02 -0.05 -0.04 2.28 2.15 2r9aA1 PRO 199 HB3 -0.04 -0.01 0.04 -0.04 2.02 1.97 2r9aA1 PRO 199 HG2 -0.07 0.12 -0.03 -0.04 2.03 2.02 2r9aA1 PRO 199 HG3 -0.06 0.01 0.00 -0.04 2.03 1.94 2r9aA1 PRO 199 HD2 -0.14 0.14 -0.53 -0.04 3.68 3.10 2r9aA1 PRO 199 HD3 -0.14 0.06 -0.08 -0.04 3.65 3.45 2r9aA1 GLU 200 H -0.08 0.28 -0.16 -0.55 8.60 8.09 2r9aA1 GLU 200 HA -0.03 0.17 0.88 -0.75 4.29 4.56 2r9aA1 GLU 200 HB2 -0.05 0.07 0.05 -0.04 2.09 2.12 2r9aA1 GLU 200 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.93 2r9aA1 GLU 200 HG2 -0.03 -0.01 -0.01 -0.04 2.34 2.25 2r9aA1 GLU 200 HG3 -0.04 -0.03 -0.08 -0.04 2.34 2.15 2r9aA1 ALA 201 H -0.07 0.27 -0.08 -0.55 8.40 7.98 2r9aA1 ALA 201 HA 0.02 0.03 0.36 -0.75 4.34 4.00 2r9aA1 ALA 201 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 2r9aA1 CYS 202 H 0.00 0.40 -0.38 -0.55 8.50 7.97 2r9aA1 CYS 202 HA 0.04 0.19 0.74 -0.75 4.58 4.79 2r9aA1 CYS 202 HB2 0.02 -0.03 0.12 -0.04 2.97 3.04 2r9aA1 CYS 202 HB3 0.05 -0.03 -0.01 -0.04 2.97 2.94 2r9aA1 SER 203 H 0.01 0.38 -0.54 -0.55 8.46 7.77 2r9aA1 SER 203 HA -0.00 0.13 0.99 -0.75 4.49 4.85 2r9aA1 SER 203 HB2 -0.01 0.16 0.07 -0.04 3.95 4.13 2r9aA1 SER 203 HB3 -0.00 -0.01 0.11 -0.04 3.93 3.98 2r9aA1 ILE 204 H -0.01 0.21 0.16 -0.55 8.25 8.06 2r9aA1 ILE 204 HA -0.02 0.08 0.31 -0.75 4.18 3.80 2r9aA1 ILE 204 HB -0.02 -0.04 0.15 -0.04 1.89 1.94 2r9aA1 ILE 204 HG12 -0.03 0.05 0.10 -0.04 1.49 1.57 2r9aA1 ILE 204 HG13 -0.05 0.01 0.05 -0.04 1.21 1.19 2r9aA1 ILE 204 HG23 -0.07 0.03 -0.02 -0.04 0.93 0.82 2r9aA1 ILE 204 HD13 -0.06 0.00 -0.07 -0.04 0.88 0.71 2r9aA1 GLY 205 H -0.00 0.02 -0.12 -0.55 8.43 7.79 2r9aA1 GLY 205 HA2 0.01 0.04 0.29 -0.51 4.01 3.83 2r9aA1 GLY 205 HA3 -0.00 0.02 0.37 -0.51 4.01 3.88 2r9aA1 ASP 206 H 0.00 0.11 0.21 -0.55 8.40 8.17 2r9aA1 ASP 206 HA 0.12 0.22 0.59 -0.75 4.63 4.81 2r9aA1 ASP 206 HB2 -0.02 -0.05 0.17 -0.04 2.71 2.78 2r9aA1 ASP 206 HB3 0.43 0.06 0.18 -0.04 2.70 3.33 2r9aA1 GLY 207 H 0.05 0.53 -0.49 -0.55 8.43 7.98 2r9aA1 GLY 207 HA2 0.08 0.07 0.29 -0.51 4.01 3.95 2r9aA1 GLY 207 HA3 0.13 0.10 0.57 -0.51 4.01 4.30 2r9aA1 LYS 208 H -0.02 -0.14 -0.41 -0.55 8.42 7.29 2r9aA1 LYS 208 HA -0.27 0.13 0.28 -0.75 4.32 3.71 2r9aA1 LYS 208 HB2 -0.80 0.02 0.03 -0.04 1.87 1.08 2r9aA1 LYS 208 HB3 -0.28 -0.07 0.12 -0.04 1.79 1.51 2r9aA1 LYS 208 HG2 -0.35 0.01 -0.14 -0.04 1.46 0.95 2r9aA1 LYS 208 HG3 -0.59 0.04 -0.01 -0.04 1.46 0.86 2r9aA1 LYS 208 HD2 -0.77 -0.05 0.00 -0.04 1.69 0.84 2r9aA1 LYS 208 HD3 -0.54 -0.01 -0.02 -0.04 1.68 1.07 2r9aA1 LYS 208 HE2 -3.86 0.02 -0.03 -0.04 2.99 -0.93 2r9aA1 LYS 208 HE3 -1.73 -0.02 -0.03 -0.04 2.99 1.17 2r9aA1 PRO 209 HA -0.05 0.14 0.43 -0.51 4.44 4.45 2r9aA1 PRO 209 HB2 0.02 0.10 -0.06 -0.04 2.28 2.29 2r9aA1 PRO 209 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 2r9aA1 PRO 209 HG2 0.02 0.20 0.01 -0.04 2.03 2.22 2r9aA1 PRO 209 HG3 -0.02 -0.00 0.03 -0.04 2.03 1.99 2r9aA1 PRO 209 HD2 0.01 0.06 -0.08 -0.04 3.68 3.64 2r9aA1 PRO 209 HD3 -0.08 -0.05 0.14 -0.04 3.65 3.62 2r9aA1 PHE 210 H 0.16 0.06 -0.25 -0.55 8.34 7.75 2r9aA1 PHE 210 HA 0.01 0.04 0.48 -0.75 4.62 4.40 2r9aA1 PHE 210 HB2 -0.02 -0.01 0.06 -0.04 3.15 3.15 2r9aA1 PHE 210 HB3 -0.03 0.01 0.05 -0.04 3.06 3.05 2r9aA1 PHE 210 HD2 -0.03 0.02 -0.05 -0.04 7.28 7.18 2r9aA1 PHE 210 HE2 -0.14 0.01 -0.04 -0.04 7.38 7.17 2r9aA1 PHE 210 HZ -0.04 0.07 -0.02 -0.04 7.32 7.29 2r9aA1 VAL 211 H 0.06 0.38 -0.37 -0.55 8.24 7.76 2r9aA1 VAL 211 HA -0.32 0.08 0.37 -0.75 4.13 3.51 2r9aA1 VAL 211 HB 0.06 0.24 0.10 -0.04 2.12 2.47 2r9aA1 VAL 211 HG13 0.25 0.08 -0.21 -0.04 0.97 1.05 2r9aA1 VAL 211 HG23 0.09 0.03 0.11 -0.04 0.95 1.14 2r9aA1 ASN 213 HA -0.01 -0.11 0.29 -0.75 4.76 4.17 2r9aA1 ASN 213 HB2 0.02 0.08 0.04 -0.04 2.88 2.97 2r9aA1 ASN 213 HB3 0.02 -0.08 0.09 -0.04 2.79 2.78 2r9aA1 ASN 213 HD21 -0.01 -0.09 0.04 -0.04 7.03 6.93 2r9aA1 ASN 213 HD22 0.02 0.02 -0.03 -0.04 7.74 7.71 2r9aA1 LEU 214 H -0.13 0.34 -0.09 -0.55 8.37 7.94 2r9aA1 LEU 214 HA -0.00 0.20 1.12 -0.75 4.35 4.90 2r9aA1 LEU 214 HB2 -0.27 0.36 0.15 -0.04 1.64 1.84 2r9aA1 LEU 214 HB3 0.01 -0.07 0.08 -0.04 1.64 1.62 2r9aA1 LEU 214 HG 0.06 0.00 -0.24 -0.04 1.64 1.42 2r9aA1 LEU 214 HD13 0.32 -0.01 -0.00 -0.04 0.93 1.19 2r9aA1 LEU 214 HD23 0.07 0.03 -0.04 -0.04 0.89 0.91 2r9aA1 GLN 215 H -0.10 0.18 -0.00 -0.55 8.47 8.01 2r9aA1 GLN 215 HA -0.04 0.08 0.27 -0.75 4.36 3.91 2r9aA1 GLN 215 HB2 -0.05 0.02 0.16 -0.04 2.15 2.24 2r9aA1 GLN 215 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 2r9aA1 GLN 215 HG2 -0.22 -0.01 0.18 -0.04 2.40 2.31 2r9aA1 GLN 215 HG3 -0.09 0.26 0.18 -0.04 2.39 2.70 2r9aA1 GLN 215 HE21 -1.95 -0.05 -0.13 -0.04 6.97 4.79 2r9aA1 GLN 215 HE22 -0.97 0.50 -0.03 -0.04 7.69 7.14 2r9aA1 ASP 216 H 0.00 0.06 -0.13 -0.55 8.40 7.79 2r9aA1 ASP 216 HA 0.04 0.11 0.43 -0.75 4.63 4.45 2r9aA1 ASP 216 HB2 0.01 -0.04 0.06 -0.04 2.71 2.70 2r9aA1 ASP 216 HB3 0.01 0.01 -0.02 -0.04 2.70 2.67 2r9aA1 LEU 217 H 0.03 0.04 -0.21 -0.55 8.37 7.69 2r9aA1 LEU 217 HA 0.02 0.00 0.48 -0.75 4.35 4.10 2r9aA1 LEU 217 HB2 0.03 -0.09 0.07 -0.04 1.64 1.61 2r9aA1 LEU 217 HB3 0.06 0.15 0.10 -0.04 1.64 1.91 2r9aA1 LEU 217 HG 0.05 0.10 -0.29 -0.04 1.64 1.45 2r9aA1 LEU 217 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.87 2r9aA1 LEU 217 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.80 2r9aA1 TYR 218 H 0.16 0.52 -0.13 -0.55 8.29 8.29 2r9aA1 TYR 218 HA 0.07 0.01 0.26 -0.75 4.56 4.13 2r9aA1 TYR 218 HB2 0.07 -0.02 0.04 -0.04 3.06 3.11 2r9aA1 TYR 218 HB3 0.03 0.11 0.20 -0.04 2.98 3.28 2r9aA1 TYR 218 HD2 0.22 0.01 0.04 -0.04 7.15 7.39 2r9aA1 TYR 218 HE2 0.27 0.21 0.10 -0.04 6.85 7.40 2r9aA1 ALA 220 HA -0.01 -0.14 0.34 -0.75 4.34 3.76 2r9aA1 ALA 220 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.46 2r9aA1 VAL 221 H -0.11 0.75 -0.72 -0.55 8.24 7.61 2r9aA1 VAL 221 HA -0.23 -0.07 0.57 -0.75 4.13 3.65 2r9aA1 VAL 221 HB -0.27 0.16 0.17 -0.04 2.12 2.14 2r9aA1 VAL 221 HG13 -0.65 0.01 0.04 -0.04 0.97 0.34 2r9aA1 VAL 221 HG23 -0.09 0.03 0.01 -0.04 0.95 0.86 2r9aA1 THR 222 H -0.26 0.70 0.33 -0.55 8.28 8.50 2r9aA1 THR 222 HA -0.12 -0.01 0.36 -0.75 4.39 3.87 2r9aA1 THR 222 HB 0.07 0.02 -0.01 -0.04 4.32 4.37 2r9aA1 THR 222 HG23 -0.38 0.05 0.11 -0.04 1.22 0.96 2r9aA1 THR 223 H -0.01 0.19 -0.26 -0.55 8.28 7.66 2r9aA1 THR 223 HA 0.21 0.04 0.32 -0.75 4.39 4.21 2r9aA1 THR 223 HB 0.02 0.09 0.07 -0.04 4.32 4.46 2r9aA1 THR 223 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.07 2r9aA1 GLN 224 H -0.01 0.51 -0.25 -0.55 8.47 8.17 2r9aA1 GLN 224 HA 0.06 -0.02 0.33 -0.75 4.36 3.97 2r9aA1 GLN 224 HB2 -0.03 0.27 0.24 -0.04 2.15 2.59 2r9aA1 GLN 224 HB3 -0.03 0.07 0.22 -0.04 2.02 2.23 2r9aA1 GLN 224 HG2 0.01 -0.04 0.04 -0.04 2.40 2.36 2r9aA1 GLN 224 HG3 0.05 -0.06 -0.02 -0.04 2.39 2.32 2r9aA1 GLN 224 HE21 0.02 -0.06 -0.01 -0.04 6.97 6.88 2r9aA1 GLN 224 HE22 0.01 0.10 0.02 -0.04 7.69 7.78 2r9aA1 HIS 225 H -0.04 0.79 0.07 -0.55 8.41 8.69 2r9aA1 HIS 225 HA -0.13 -0.09 0.29 -0.75 4.63 3.95 2r9aA1 HIS 225 HB2 -0.25 0.12 0.13 -0.04 3.26 3.22 2r9aA1 HIS 225 HB3 -0.39 -0.09 -0.01 -0.04 3.20 2.66 2r9aA1 HIS 225 HD2 -0.07 -0.10 0.02 -0.04 6.97 6.77 2r9aA1 HIS 225 HE1 -0.04 0.34 -0.15 -0.04 7.75 7.85 2r9aA1 HIS 226 H 0.02 0.57 -0.43 -0.55 8.41 8.03 2r9aA1 HIS 226 HA -0.14 0.03 0.77 -0.75 4.63 4.54 2r9aA1 HIS 226 HB2 -0.15 0.19 0.08 -0.04 3.26 3.34 2r9aA1 HIS 226 HB3 -0.40 -0.16 0.17 -0.04 3.20 2.76 2r9aA1 HIS 226 HD2 -0.12 -0.10 0.00 -0.04 6.97 6.71 2r9aA1 HIS 226 HE1 -0.07 0.12 0.01 -0.04 7.75 7.76 2r9aA1 HIS 227 H 0.04 0.69 -0.20 -0.55 8.41 8.39 2r9aA1 HIS 227 HA 0.03 0.07 0.61 -0.75 4.63 4.58 2r9aA1 HIS 227 HB2 0.03 0.14 -0.07 -0.04 3.26 3.32 2r9aA1 HIS 227 HB3 0.02 -0.14 0.03 -0.04 3.20 3.06 2r9aA1 HIS 227 HD2 0.05 0.19 -0.08 -0.04 6.97 7.08 2r9aA1 HIS 227 HE1 -0.01 -0.12 -0.00 -0.04 7.75 7.58