============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 33 0.840 8.793 17.440 22.651 -99.200 -91.000 TRP 36 1.040 0.605 28.553 23.824 -99.200 -91.000 TRP6 36 1.020 1.183 30.729 24.537 -99.200 -91.000 TYR 37 0.840 -0.515 24.026 30.826 -99.200 -91.000 TYR 50 0.840 -1.471 17.939 22.144 -99.200 -91.000 PHE 63 1.000 -9.109 29.210 23.333 -99.200 -91.000 PHE 72 1.000 7.759 27.951 20.592 -99.200 -91.000 PHE 84 1.000 -12.434 39.075 27.045 -99.200 -91.000 TYR 87 0.840 -5.667 32.619 27.822 -99.200 -91.000 TYR 88 0.840 0.304 31.499 34.135 -99.200 -91.000 TYR 92 0.840 5.959 19.880 26.036 -99.200 -91.000 PHE 99 1.000 4.226 25.834 34.179 -99.200 -91.000 PHE 117 1.000 -17.559 56.005 48.485 -99.200 -91.000 PHE 119 1.000 -14.838 53.943 54.154 -99.200 -91.000 PHE 140 1.000 -10.541 51.465 39.678 -99.200 -91.000 TYR 141 0.840 -11.529 49.149 31.457 -99.200 -91.000 TRP 149 1.040 -2.981 56.167 51.579 -99.200 -91.000 TRP6 149 1.020 -4.989 56.758 52.708 -99.200 -91.000 TYR 174 0.840 -10.093 45.730 36.693 -99.200 -91.000 TYR 187 0.840 -4.882 58.672 63.121 -99.200 -91.000 HIS 190 0.900 2.311 63.908 61.210 -99.200 -91.000 TYR 193 0.840 -3.906 61.249 59.223 -99.200 -91.000 HIS 199 0.900 -9.623 55.497 36.094 -99.200 -91.000 PHE 210 1.000 -9.351 61.094 58.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dn0A1 GLU 1 HA 0.01 -0.02 0.15 -0.75 4.29 3.68 1dn0A1 GLU 1 HB2 0.01 0.00 0.04 -0.04 2.09 2.10 1dn0A1 GLU 1 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 1dn0A1 GLU 1 HG2 0.02 -0.07 -0.44 -0.04 2.34 1.80 1dn0A1 GLU 1 HG3 0.02 0.10 -0.21 -0.04 2.34 2.20 1dn0A1 ILE 2 H 0.00 0.16 -0.03 -0.55 8.25 7.83 1dn0A1 ILE 2 HA 0.01 0.05 0.53 -0.75 4.18 4.02 1dn0A1 ILE 2 HB -0.01 0.03 0.06 -0.04 1.89 1.93 1dn0A1 ILE 2 HG12 0.00 -0.01 -0.14 -0.04 1.49 1.31 1dn0A1 ILE 2 HG13 -0.00 0.04 -0.13 -0.04 1.21 1.07 1dn0A1 ILE 2 HG23 -0.01 -0.04 -0.24 -0.04 0.93 0.61 1dn0A1 ILE 2 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.66 1dn0A1 VAL 3 H 0.02 0.12 0.16 -0.55 8.24 7.98 1dn0A1 VAL 3 HA 0.03 0.17 0.71 -0.75 4.13 4.28 1dn0A1 VAL 3 HB 0.03 -0.07 0.11 -0.04 2.12 2.14 1dn0A1 VAL 3 HG13 0.04 0.02 -0.09 -0.04 0.97 0.89 1dn0A1 VAL 3 HG23 0.02 0.04 -0.02 -0.04 0.95 0.95 1dn0A1 LEU 4 H 0.03 0.27 0.13 -0.55 8.37 8.25 1dn0A1 LEU 4 HA 0.02 0.27 0.89 -0.75 4.35 4.77 1dn0A1 LEU 4 HB2 0.03 0.08 -0.27 -0.04 1.64 1.43 1dn0A1 LEU 4 HB3 -0.02 -0.07 -0.15 -0.04 1.64 1.36 1dn0A1 LEU 4 HG -0.03 0.04 -0.38 -0.04 1.64 1.23 1dn0A1 LEU 4 HD13 -0.14 -0.02 -0.31 -0.04 0.93 0.43 1dn0A1 LEU 4 HD23 -0.06 0.03 -0.17 -0.04 0.89 0.65 1dn0A1 THR 5 H 0.06 0.98 0.35 -0.55 8.28 9.12 1dn0A1 THR 5 HA 0.07 0.18 1.23 -0.75 4.39 5.11 1dn0A1 THR 5 HB 0.06 -0.03 0.07 -0.04 4.32 4.38 1dn0A1 THR 5 HG23 0.06 -0.01 -0.20 -0.04 1.22 1.03 1dn0A1 GLN 6 H 0.09 0.13 0.20 -0.55 8.47 8.34 1dn0A1 GLN 6 HA 0.14 0.34 1.20 -0.75 4.36 5.28 1dn0A1 GLN 6 HB2 0.11 -0.05 0.01 -0.04 2.15 2.18 1dn0A1 GLN 6 HB3 0.17 0.17 -0.12 -0.04 2.02 2.19 1dn0A1 GLN 6 HG2 0.19 0.18 -0.05 -0.04 2.40 2.69 1dn0A1 GLN 6 HG3 0.09 -0.16 -0.17 -0.04 2.39 2.12 1dn0A1 GLN 6 HE21 0.28 0.42 0.02 -0.04 6.97 7.64 1dn0A1 GLN 6 HE22 0.38 0.14 -0.16 -0.04 7.69 8.01 1dn0A1 SER 7 H 0.12 0.49 0.28 -0.55 8.46 8.80 1dn0A1 SER 7 HA 0.07 0.00 0.49 -0.75 4.49 4.30 1dn0A1 SER 7 HB2 0.05 -0.02 0.07 -0.04 3.95 4.02 1dn0A1 SER 7 HB3 0.06 0.03 -0.10 -0.04 3.93 3.88 1dn0A1 PRO 8 HA 0.05 0.05 0.42 -0.51 4.44 4.45 1dn0A1 PRO 8 HB2 0.04 0.01 0.18 -0.04 2.28 2.47 1dn0A1 PRO 8 HB3 0.04 -0.00 0.16 -0.04 2.02 2.17 1dn0A1 PRO 8 HG2 0.04 0.07 -0.26 -0.04 2.03 1.85 1dn0A1 PRO 8 HG3 0.03 0.01 0.12 -0.04 2.03 2.15 1dn0A1 PRO 8 HD2 0.03 0.13 0.44 -0.04 3.68 4.24 1dn0A1 PRO 8 HD3 0.03 0.07 0.11 -0.04 3.65 3.82 1dn0A1 ALA 9 H 0.05 0.08 0.19 -0.55 8.40 8.17 1dn0A1 ALA 9 HA 0.05 0.24 0.61 -0.75 4.34 4.49 1dn0A1 ALA 9 HB3 0.04 -0.01 0.16 -0.04 1.41 1.56 1dn0A1 THR 10 H 0.05 0.09 0.04 -0.55 8.28 7.92 1dn0A1 THR 10 HA 0.08 0.33 1.06 -0.75 4.39 5.10 1dn0A1 THR 10 HB 0.06 -0.07 0.00 -0.04 4.32 4.27 1dn0A1 THR 10 HG23 0.11 -0.01 -0.16 -0.04 1.22 1.12 1dn0A1 LEU 11 H 0.10 0.68 0.29 -0.55 8.37 8.89 1dn0A1 LEU 11 HA 0.06 0.10 0.79 -0.75 4.35 4.54 1dn0A1 LEU 11 HB2 0.05 0.09 0.01 -0.04 1.64 1.75 1dn0A1 LEU 11 HB3 0.05 -0.06 0.04 -0.04 1.64 1.63 1dn0A1 LEU 11 HG 0.02 0.05 0.03 -0.04 1.64 1.69 1dn0A1 LEU 11 HD13 -0.05 0.02 -0.10 -0.04 0.93 0.76 1dn0A1 LEU 11 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1dn0A1 SER 12 H 0.09 0.20 0.06 -0.55 8.46 8.26 1dn0A1 SER 12 HA 0.18 0.32 0.98 -0.75 4.49 5.22 1dn0A1 SER 12 HB2 0.12 -0.02 0.16 -0.04 3.95 4.16 1dn0A1 SER 12 HB3 0.20 0.05 -0.06 -0.04 3.93 4.08 1dn0A1 LEU 13 H 0.26 0.49 0.20 -0.55 8.37 8.77 1dn0A1 LEU 13 HA 0.10 0.17 0.86 -0.75 4.35 4.73 1dn0A1 LEU 13 HB2 0.18 0.03 -0.12 -0.04 1.64 1.68 1dn0A1 LEU 13 HB3 0.09 -0.06 0.09 -0.04 1.64 1.71 1dn0A1 LEU 13 HG 0.07 -0.14 -0.49 -0.04 1.64 1.04 1dn0A1 LEU 13 HD13 -0.03 0.01 -0.18 -0.04 0.93 0.69 1dn0A1 LEU 13 HD23 0.03 0.03 -0.01 -0.04 0.89 0.91 1dn0A1 SER 14 H 0.10 0.14 0.15 -0.55 8.46 8.31 1dn0A1 SER 14 HA 0.04 0.22 1.01 -0.75 4.49 5.00 1dn0A1 SER 14 HB2 0.04 -0.08 0.07 -0.04 3.95 3.93 1dn0A1 SER 14 HB3 0.03 0.14 0.07 -0.04 3.93 4.12 1dn0A1 PRO 15 HA 0.23 0.03 0.24 -0.51 4.44 4.44 1dn0A1 PRO 15 HB2 0.06 0.01 -0.00 -0.04 2.28 2.31 1dn0A1 PRO 15 HB3 0.14 -0.00 -0.04 -0.04 2.02 2.08 1dn0A1 PRO 15 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1dn0A1 PRO 15 HG3 0.10 0.02 -0.03 -0.04 2.03 2.09 1dn0A1 PRO 15 HD2 -0.00 0.10 0.19 -0.04 3.68 3.93 1dn0A1 PRO 15 HD3 -0.08 0.15 0.19 -0.04 3.65 3.86 1dn0A1 GLY 16 H 0.02 0.47 0.10 -0.55 8.43 8.47 1dn0A1 GLY 16 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.82 1dn0A1 GLY 16 HA3 0.01 0.14 0.75 -0.51 4.01 4.40 1dn0A1 GLU 17 H 0.02 0.41 -0.31 -0.55 8.60 8.17 1dn0A1 GLU 17 HA -0.02 0.12 0.56 -0.75 4.29 4.19 1dn0A1 GLU 17 HB2 0.02 0.02 0.03 -0.04 2.09 2.12 1dn0A1 GLU 17 HB3 -0.01 0.01 0.12 -0.04 1.99 2.08 1dn0A1 GLU 17 HG2 0.01 0.02 -0.04 -0.04 2.34 2.29 1dn0A1 GLU 17 HG3 0.03 0.10 -0.04 -0.04 2.34 2.39 1dn0A1 ARG 18 H -0.04 0.09 0.17 -0.55 8.46 8.12 1dn0A1 ARG 18 HA -0.12 0.27 0.72 -0.75 4.34 4.46 1dn0A1 ARG 18 HB2 -0.07 0.16 0.09 -0.04 1.90 2.03 1dn0A1 ARG 18 HB3 -0.06 -0.09 0.12 -0.04 1.80 1.73 1dn0A1 ARG 18 HG2 -0.09 -0.06 -0.35 -0.04 1.67 1.12 1dn0A1 ARG 18 HG3 -0.12 0.03 -0.15 -0.04 1.67 1.39 1dn0A1 ARG 18 HD2 -0.06 -0.04 -0.04 -0.04 3.22 3.05 1dn0A1 ARG 18 HD3 -0.07 -0.03 -0.10 -0.04 3.22 2.97 1dn0A1 ALA 19 H -0.18 0.76 0.31 -0.55 8.40 8.74 1dn0A1 ALA 19 HA -0.10 0.17 0.98 -0.75 4.34 4.63 1dn0A1 ALA 19 HB3 -0.22 -0.01 -0.01 -0.04 1.41 1.13 1dn0A1 THR 20 H -0.09 0.23 0.11 -0.55 8.28 7.99 1dn0A1 THR 20 HA -0.17 0.37 1.09 -0.75 4.39 4.93 1dn0A1 THR 20 HB -0.09 0.03 0.03 -0.04 4.32 4.25 1dn0A1 THR 20 HG23 -0.08 0.01 -0.32 -0.04 1.22 0.80 1dn0A1 LEU 21 H -0.23 0.78 0.32 -0.55 8.37 8.69 1dn0A1 LEU 21 HA -0.02 0.25 1.15 -0.75 4.35 4.97 1dn0A1 LEU 21 HB2 -0.11 -0.06 -0.09 -0.04 1.64 1.34 1dn0A1 LEU 21 HB3 0.01 0.09 0.02 -0.04 1.64 1.72 1dn0A1 LEU 21 HG -0.45 -0.01 -0.08 -0.04 1.64 1.05 1dn0A1 LEU 21 HD13 -0.14 0.01 -0.13 -0.04 0.93 0.63 1dn0A1 LEU 21 HD23 -0.24 -0.03 -0.34 -0.04 0.89 0.23 1dn0A1 SER 22 H 0.10 0.60 0.38 -0.55 8.46 9.00 1dn0A1 SER 22 HA 0.22 0.29 1.01 -0.75 4.49 5.26 1dn0A1 SER 22 HB2 0.11 -0.02 0.12 -0.04 3.95 4.11 1dn0A1 SER 22 HB3 0.12 -0.04 0.02 -0.04 3.93 3.99 1dn0A1 CYS 23 H 0.31 0.54 0.21 -0.55 8.50 9.01 1dn0A1 CYS 23 HA 0.16 0.18 0.74 -0.75 4.58 4.91 1dn0A1 CYS 23 HB2 0.13 0.02 -0.25 -0.04 2.97 2.83 1dn0A1 CYS 23 HB3 0.29 0.01 -0.02 -0.04 2.97 3.20 1dn0A1 GLY 24 H 0.11 0.68 0.35 -0.55 8.43 9.02 1dn0A1 GLY 24 HA2 0.15 0.25 1.04 -0.51 4.01 4.94 1dn0A1 GLY 24 HA3 0.09 0.01 0.43 -0.51 4.01 4.03 1dn0A1 ALA 25 H 0.12 0.71 0.43 -0.55 8.40 9.11 1dn0A1 ALA 25 HA 0.05 0.33 1.06 -0.75 4.34 5.02 1dn0A1 ALA 25 HB3 0.08 -0.02 0.06 -0.04 1.41 1.49 1dn0A1 SER 26 H 0.03 0.27 0.21 -0.55 8.46 8.43 1dn0A1 SER 26 HA 0.03 0.13 0.61 -0.75 4.49 4.50 1dn0A1 SER 26 HB2 0.02 0.01 0.19 -0.04 3.95 4.13 1dn0A1 SER 26 HB3 0.03 0.06 0.13 -0.04 3.93 4.10 1dn0A1 GLN 27 H 0.03 0.45 -0.16 -0.55 8.47 8.25 1dn0A1 GLN 27 HA 0.02 0.10 0.52 -0.75 4.36 4.24 1dn0A1 GLN 27 HB2 0.01 -0.00 -0.24 -0.04 2.15 1.88 1dn0A1 GLN 27 HB3 0.01 -0.03 0.05 -0.04 2.02 2.01 1dn0A1 GLN 27 HG2 0.01 0.15 -0.05 -0.04 2.40 2.47 1dn0A1 GLN 27 HG3 0.01 -0.15 -0.50 -0.04 2.39 1.71 1dn0A1 GLN 27 HE21 0.01 0.05 -0.14 -0.04 6.97 6.84 1dn0A1 GLN 27 HE22 0.01 0.04 -0.13 -0.04 7.69 7.57 1dn0A1 SER 28 H 0.02 0.12 0.07 -0.55 8.46 8.12 1dn0A1 SER 28 HA 0.07 0.27 0.18 -0.75 4.49 4.26 1dn0A1 SER 28 HB2 0.03 -0.07 -0.06 -0.04 3.95 3.81 1dn0A1 SER 28 HB3 0.01 -0.01 -0.08 -0.04 3.93 3.82 1dn0A1 VAL 29 H 0.16 0.73 0.24 -0.55 8.24 8.82 1dn0A1 VAL 29 HA -0.01 0.07 0.66 -0.75 4.13 4.09 1dn0A1 VAL 29 HB 0.22 -0.00 0.07 -0.04 2.12 2.37 1dn0A1 VAL 29 HG13 -0.18 -0.04 -0.21 -0.04 0.97 0.49 1dn0A1 VAL 29 HG23 -0.03 0.04 -0.05 -0.04 0.95 0.87 1dn0A1 SER 30 H -0.05 0.21 0.12 -0.55 8.46 8.20 1dn0A1 SER 30 HA -0.05 -0.00 0.38 -0.75 4.49 4.06 1dn0A1 SER 30 HB2 -0.12 0.02 0.09 -0.04 3.95 3.90 1dn0A1 SER 30 HB3 -0.07 0.07 0.12 -0.04 3.93 4.01 1dn0A1 SER 31 H -0.08 0.15 0.19 -0.55 8.46 8.16 1dn0A1 SER 31 HA -0.07 0.04 0.34 -0.75 4.49 4.05 1dn0A1 SER 31 HB2 -0.93 0.16 -0.27 -0.04 3.95 2.87 1dn0A1 SER 31 HB3 -0.26 0.04 0.14 -0.04 3.93 3.80 1dn0A1 ASN 32 H 0.06 0.15 -0.36 -0.55 8.53 7.84 1dn0A1 ASN 32 HA 0.27 0.03 0.15 -0.75 4.76 4.45 1dn0A1 ASN 32 HB2 0.12 0.08 -0.34 -0.04 2.88 2.71 1dn0A1 ASN 32 HB3 0.20 0.02 0.08 -0.04 2.79 3.05 1dn0A1 ASN 32 HD21 0.03 0.23 0.31 -0.04 7.03 7.56 1dn0A1 ASN 32 HD22 0.12 -0.01 0.01 -0.04 7.74 7.83 1dn0A1 TYR 33 H 0.04 0.41 -0.40 -0.55 8.29 7.79 1dn0A1 TYR 33 HA -0.52 0.09 0.54 -0.75 4.56 3.92 1dn0A1 TYR 33 HB2 -0.35 0.06 0.11 -0.04 3.06 2.83 1dn0A1 TYR 33 HB3 -1.07 -0.20 -0.08 -0.04 2.98 1.59 1dn0A1 TYR 33 HD2 -0.05 0.12 -0.27 -0.04 7.15 6.92 1dn0A1 TYR 33 HE2 0.07 0.02 -0.01 -0.04 6.85 6.89 1dn0A1 LEU 34 H -0.20 0.43 -0.00 -0.55 8.37 8.05 1dn0A1 LEU 34 HA -0.36 0.33 1.12 -0.75 4.35 4.68 1dn0A1 LEU 34 HB2 -0.88 -0.07 -0.35 -0.04 1.64 0.31 1dn0A1 LEU 34 HB3 -0.43 -0.00 -0.09 -0.04 1.64 1.07 1dn0A1 LEU 34 HG -0.53 0.11 -0.03 -0.04 1.64 1.15 1dn0A1 LEU 34 HD13 -0.91 -0.02 -0.23 -0.04 0.93 -0.27 1dn0A1 LEU 34 HD23 -0.66 -0.01 -0.29 -0.04 0.89 -0.11 1dn0A1 ALA 35 H -0.06 0.82 0.38 -0.55 8.40 9.00 1dn0A1 ALA 35 HA 0.02 0.26 0.96 -0.75 4.34 4.83 1dn0A1 ALA 35 HB3 -0.10 -0.02 0.08 -0.04 1.41 1.34 1dn0A1 TRP 36 H 0.07 0.41 0.38 -0.55 7.97 8.28 1dn0A1 TRP 36 HA 0.12 0.36 1.15 -0.75 4.62 5.49 1dn0A1 TRP 36 HB2 0.02 -0.12 0.08 -0.04 3.23 3.17 1dn0A1 TRP 36 HB3 0.14 0.07 0.00 -0.04 3.23 3.40 1dn0A1 TRP 36 HD1 0.02 -0.02 -0.24 -0.04 7.22 6.94 1dn0A1 TRP 36 HE1 0.08 0.07 -0.18 -0.04 10.20 10.13 1dn0A1 TRP 36 HE3 0.20 0.09 -0.25 -0.04 7.59 7.59 1dn0A1 TRP 36 HZ2 0.12 -0.01 -0.49 -0.04 7.44 7.02 1dn0A1 TRP 36 HZ3 0.11 0.00 -0.32 -0.04 7.13 6.88 1dn0A1 TRP 36 HH2 0.08 0.04 -0.53 -0.04 7.19 6.74 1dn0A1 TYR 37 H 0.58 0.69 0.37 -0.55 8.29 9.38 1dn0A1 TYR 37 HA 0.17 0.19 1.04 -0.75 4.56 5.21 1dn0A1 TYR 37 HB2 0.27 -0.08 -0.14 -0.04 3.06 3.07 1dn0A1 TYR 37 HB3 0.13 0.02 -0.06 -0.04 2.98 3.03 1dn0A1 TYR 37 HD2 0.14 0.01 -0.53 -0.04 7.15 6.73 1dn0A1 TYR 37 HE2 -0.02 -0.01 -0.22 -0.04 6.85 6.56 1dn0A1 GLN 38 H 0.18 0.59 0.39 -0.55 8.47 9.08 1dn0A1 GLN 38 HA -0.36 0.27 0.99 -0.75 4.36 4.50 1dn0A1 GLN 38 HB2 -0.06 -0.03 -0.01 -0.04 2.15 2.00 1dn0A1 GLN 38 HB3 -0.04 -0.04 0.04 -0.04 2.02 1.93 1dn0A1 GLN 38 HG2 -0.21 -0.02 -0.12 -0.04 2.40 2.00 1dn0A1 GLN 38 HG3 -0.75 0.06 -0.02 -0.04 2.39 1.64 1dn0A1 GLN 38 HE21 0.17 0.01 -0.05 -0.04 6.97 7.07 1dn0A1 GLN 38 HE22 0.27 0.03 -0.07 -0.04 7.69 7.88 1dn0A1 GLN 39 H -0.17 0.75 0.29 -0.55 8.47 8.79 1dn0A1 GLN 39 HA 0.03 0.16 0.63 -0.75 4.36 4.42 1dn0A1 GLN 39 HB2 0.15 -0.04 -0.17 -0.04 2.15 2.05 1dn0A1 GLN 39 HB3 0.19 -0.07 -0.06 -0.04 2.02 2.04 1dn0A1 GLN 39 HG2 0.06 -0.08 -0.38 -0.04 2.40 1.96 1dn0A1 GLN 39 HG3 0.03 0.15 -0.14 -0.04 2.39 2.39 1dn0A1 GLN 39 HE21 -0.09 -0.13 -0.04 -0.04 6.97 6.67 1dn0A1 GLN 39 HE22 -0.03 0.71 0.06 -0.04 7.69 8.39 1dn0A1 LYS 40 H 0.01 0.20 0.07 -0.55 8.42 8.14 1dn0A1 LYS 40 HA 0.02 0.16 0.86 -0.75 4.32 4.59 1dn0A1 LYS 40 HB2 0.01 -0.02 0.04 -0.04 1.87 1.86 1dn0A1 LYS 40 HB3 0.02 0.05 0.11 -0.04 1.79 1.93 1dn0A1 LYS 40 HG2 0.00 0.08 -0.07 -0.04 1.46 1.44 1dn0A1 LYS 40 HG3 -0.01 -0.08 -0.18 -0.04 1.46 1.16 1dn0A1 LYS 40 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.60 1dn0A1 LYS 40 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 1dn0A1 LYS 40 HE2 0.06 0.06 -0.00 -0.04 2.99 3.07 1dn0A1 LYS 40 HE3 0.03 -0.01 -0.12 -0.04 2.99 2.84 1dn0A1 PRO 41 HA 0.03 -0.02 0.42 -0.51 4.44 4.35 1dn0A1 PRO 41 HB2 0.02 0.02 0.11 -0.04 2.28 2.39 1dn0A1 PRO 41 HB3 0.03 0.02 0.09 -0.04 2.02 2.11 1dn0A1 PRO 41 HG2 0.03 0.03 0.12 -0.04 2.03 2.17 1dn0A1 PRO 41 HG3 0.04 0.04 0.13 -0.04 2.03 2.20 1dn0A1 PRO 41 HD2 0.03 0.12 0.19 -0.04 3.68 3.97 1dn0A1 PRO 41 HD3 0.04 0.17 0.29 -0.04 3.65 4.10 1dn0A1 GLY 42 H 0.01 0.10 0.16 -0.55 8.43 8.15 1dn0A1 GLY 42 HA2 -0.00 -0.02 0.36 -0.51 4.01 3.83 1dn0A1 GLY 42 HA3 0.00 0.03 0.45 -0.51 4.01 3.99 1dn0A1 GLN 43 H 0.00 0.55 -0.29 -0.55 8.47 8.19 1dn0A1 GLN 43 HA -0.01 0.13 0.75 -0.75 4.36 4.48 1dn0A1 GLN 43 HB2 0.00 -0.04 -0.11 -0.04 2.15 1.96 1dn0A1 GLN 43 HB3 0.00 -0.03 0.08 -0.04 2.02 2.03 1dn0A1 GLN 43 HG2 0.01 0.17 -0.26 -0.04 2.40 2.28 1dn0A1 GLN 43 HG3 0.01 -0.13 -0.03 -0.04 2.39 2.19 1dn0A1 GLN 43 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.88 1dn0A1 GLN 43 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1dn0A1 ALA 44 H -0.01 0.06 0.14 -0.55 8.40 8.04 1dn0A1 ALA 44 HA -0.06 0.10 0.52 -0.75 4.34 4.15 1dn0A1 ALA 44 HB3 -0.03 -0.00 0.12 -0.04 1.41 1.45 1dn0A1 PRO 45 HA 0.04 0.17 0.48 -0.51 4.44 4.61 1dn0A1 PRO 45 HB2 -0.25 -0.04 -0.08 -0.04 2.28 1.86 1dn0A1 PRO 45 HB3 -0.19 -0.00 -0.06 -0.04 2.02 1.73 1dn0A1 PRO 45 HG2 -0.37 0.01 0.00 -0.04 2.03 1.63 1dn0A1 PRO 45 HG3 -0.25 0.06 0.01 -0.04 2.03 1.81 1dn0A1 PRO 45 HD2 -0.13 0.05 0.17 -0.04 3.68 3.73 1dn0A1 PRO 45 HD3 -0.14 0.13 0.20 -0.04 3.65 3.81 1dn0A1 ARG 46 H 0.17 0.69 0.37 -0.55 8.46 9.13 1dn0A1 ARG 46 HA 0.11 0.10 0.83 -0.75 4.34 4.63 1dn0A1 ARG 46 HB2 0.04 0.08 -0.04 -0.04 1.90 1.93 1dn0A1 ARG 46 HB3 0.05 -0.06 0.15 -0.04 1.80 1.89 1dn0A1 ARG 46 HG2 0.01 0.09 -0.17 -0.04 1.67 1.57 1dn0A1 ARG 46 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 1dn0A1 ARG 46 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 1dn0A1 ARG 46 HD3 -0.00 -0.02 -0.06 -0.04 3.22 3.09 1dn0A1 LEU 47 H 0.14 0.13 0.09 -0.55 8.37 8.19 1dn0A1 LEU 47 HA -0.23 0.09 0.57 -0.75 4.35 4.02 1dn0A1 LEU 47 HB2 0.07 -0.01 0.10 -0.04 1.64 1.76 1dn0A1 LEU 47 HB3 -0.03 -0.00 0.04 -0.04 1.64 1.61 1dn0A1 LEU 47 HG -0.09 -0.01 -0.06 -0.04 1.64 1.45 1dn0A1 LEU 47 HD13 -0.07 -0.01 -0.16 -0.04 0.93 0.64 1dn0A1 LEU 47 HD23 -0.46 -0.03 -0.07 -0.04 0.89 0.30 1dn0A1 LEU 48 H -0.11 0.50 0.42 -0.55 8.37 8.63 1dn0A1 LEU 48 HA -0.09 0.18 0.89 -0.75 4.35 4.57 1dn0A1 LEU 48 HB2 0.08 -0.02 0.02 -0.04 1.64 1.68 1dn0A1 LEU 48 HB3 -0.17 -0.00 -0.05 -0.04 1.64 1.38 1dn0A1 LEU 48 HG 0.06 0.02 -0.09 -0.04 1.64 1.59 1dn0A1 LEU 48 HD13 0.29 -0.00 -0.28 -0.04 0.93 0.90 1dn0A1 LEU 48 HD23 -0.35 0.02 -0.13 -0.04 0.89 0.38 1dn0A1 ILE 49 H 0.05 0.29 0.33 -0.55 8.25 8.37 1dn0A1 ILE 49 HA 0.07 0.39 1.12 -0.75 4.18 5.02 1dn0A1 ILE 49 HB 0.40 -0.17 -0.01 -0.04 1.89 2.08 1dn0A1 ILE 49 HG12 0.09 -0.12 -0.41 -0.04 1.49 1.01 1dn0A1 ILE 49 HG13 0.03 0.03 -0.26 -0.04 1.21 0.97 1dn0A1 ILE 49 HG23 0.11 0.06 -0.54 -0.04 0.93 0.51 1dn0A1 ILE 49 HD13 0.04 0.03 -0.40 -0.04 0.88 0.52 1dn0A1 TYR 50 H -0.23 0.78 0.27 -0.55 8.29 8.56 1dn0A1 TYR 50 HA 0.02 0.16 1.02 -0.75 4.56 5.00 1dn0A1 TYR 50 HB2 -0.07 -0.05 0.04 -0.04 3.06 2.95 1dn0A1 TYR 50 HB3 -0.09 -0.01 -0.19 -0.04 2.98 2.65 1dn0A1 TYR 50 HD2 -0.02 -0.04 -0.21 -0.04 7.15 6.84 1dn0A1 TYR 50 HE2 -0.00 0.10 -0.34 -0.04 6.85 6.57 1dn0A1 ASP 51 H 0.34 0.08 0.06 -0.55 8.40 8.34 1dn0A1 ASP 51 HA 0.12 0.07 0.52 -0.75 4.63 4.59 1dn0A1 ASP 51 HB2 -0.14 0.07 0.08 -0.04 2.71 2.68 1dn0A1 ASP 51 HB3 0.07 0.05 0.31 -0.04 2.70 3.09 1dn0A1 ALA 52 H 0.07 0.71 -0.00 -0.55 8.40 8.62 1dn0A1 ALA 52 HA 0.19 0.03 0.22 -0.75 4.34 4.03 1dn0A1 ALA 52 HB3 0.26 -0.00 -0.14 -0.04 1.41 1.49 1dn0A1 SER 53 H -0.01 0.63 0.04 -0.55 8.46 8.58 1dn0A1 SER 53 HA 0.04 0.09 0.95 -0.75 4.49 4.82 1dn0A1 SER 53 HB2 0.01 -0.00 0.22 -0.04 3.95 4.13 1dn0A1 SER 53 HB3 0.05 -0.01 -0.23 -0.04 3.93 3.70 1dn0A1 SER 54 H -0.26 0.50 0.10 -0.55 8.46 8.25 1dn0A1 SER 54 HA -0.15 0.15 0.94 -0.75 4.49 4.67 1dn0A1 SER 54 HB2 -1.18 0.14 0.15 -0.04 3.95 3.01 1dn0A1 SER 54 HB3 -0.76 0.03 -0.06 -0.04 3.93 3.09 1dn0A1 ARG 55 H -0.03 0.14 0.19 -0.55 8.46 8.21 1dn0A1 ARG 55 HA 0.04 0.22 0.79 -0.75 4.34 4.63 1dn0A1 ARG 55 HB2 0.04 -0.11 0.18 -0.04 1.90 1.97 1dn0A1 ARG 55 HB3 0.05 0.15 0.06 -0.04 1.80 2.02 1dn0A1 ARG 55 HG2 0.06 -0.01 -0.06 -0.04 1.67 1.62 1dn0A1 ARG 55 HG3 0.03 -0.04 0.02 -0.04 1.67 1.64 1dn0A1 ARG 55 HD2 0.07 0.28 -0.17 -0.04 3.22 3.37 1dn0A1 ARG 55 HD3 0.11 0.15 -0.16 -0.04 3.22 3.28 1dn0A1 ALA 56 H 0.11 0.62 0.20 -0.55 8.40 8.79 1dn0A1 ALA 56 HA 0.15 -0.03 0.37 -0.75 4.34 4.07 1dn0A1 ALA 56 HB3 0.03 -0.01 -0.11 -0.04 1.41 1.28 1dn0A1 THR 57 H 0.00 0.06 0.12 -0.55 8.28 7.91 1dn0A1 THR 57 HA 0.03 0.07 0.32 -0.75 4.39 4.06 1dn0A1 THR 57 HB 0.00 0.00 0.13 -0.04 4.32 4.41 1dn0A1 THR 57 HG23 -0.01 -0.00 -0.01 -0.04 1.22 1.16 1dn0A1 GLY 58 H 0.02 0.11 0.13 -0.55 8.43 8.15 1dn0A1 GLY 58 HA2 0.02 -0.04 0.33 -0.51 4.01 3.81 1dn0A1 GLY 58 HA3 0.01 0.11 0.61 -0.51 4.01 4.23 1dn0A1 ILE 59 H 0.01 0.48 -0.37 -0.55 8.25 7.82 1dn0A1 ILE 59 HA -0.03 0.09 0.58 -0.75 4.18 4.06 1dn0A1 ILE 59 HB 0.00 -0.01 0.13 -0.04 1.89 1.97 1dn0A1 ILE 59 HG12 -0.02 0.08 -0.18 -0.04 1.49 1.33 1dn0A1 ILE 59 HG13 -0.06 -0.01 0.19 -0.04 1.21 1.29 1dn0A1 ILE 59 HG23 -0.19 0.01 -0.06 -0.04 0.93 0.65 1dn0A1 ILE 59 HD13 -0.13 0.02 -0.06 -0.04 0.88 0.67 1dn0A1 PRO 60 HA 0.07 0.04 0.50 -0.51 4.44 4.54 1dn0A1 PRO 60 HB2 0.10 -0.08 0.05 -0.04 2.28 2.32 1dn0A1 PRO 60 HB3 0.08 0.07 0.13 -0.04 2.02 2.26 1dn0A1 PRO 60 HG2 0.42 -0.07 0.11 -0.04 2.03 2.46 1dn0A1 PRO 60 HG3 0.19 0.04 0.09 -0.04 2.03 2.32 1dn0A1 PRO 60 HD2 0.03 0.07 0.23 -0.04 3.68 3.97 1dn0A1 PRO 60 HD3 0.06 0.28 0.32 -0.04 3.65 4.26 1dn0A1 ASP 61 H 0.05 0.12 0.16 -0.55 8.40 8.19 1dn0A1 ASP 61 HA 0.07 0.29 0.27 -0.75 4.63 4.52 1dn0A1 ASP 61 HB2 0.01 0.04 0.18 -0.04 2.71 2.90 1dn0A1 ASP 61 HB3 0.03 0.01 0.15 -0.04 2.70 2.85 1dn0A1 ARG 62 H 0.04 0.05 -0.64 -0.55 8.46 7.36 1dn0A1 ARG 62 HA -0.11 0.04 0.52 -0.75 4.34 4.04 1dn0A1 ARG 62 HB2 -0.20 -0.05 0.01 -0.04 1.90 1.62 1dn0A1 ARG 62 HB3 -0.08 -0.02 0.02 -0.04 1.80 1.68 1dn0A1 ARG 62 HG2 -0.30 0.10 -0.10 -0.04 1.67 1.33 1dn0A1 ARG 62 HG3 -0.91 -0.06 -0.41 -0.04 1.67 0.25 1dn0A1 ARG 62 HD2 -0.32 -0.00 -0.08 -0.04 3.22 2.77 1dn0A1 ARG 62 HD3 -0.29 0.03 -0.16 -0.04 3.22 2.76 1dn0A1 PHE 63 H 0.17 0.55 -0.03 -0.55 8.34 8.48 1dn0A1 PHE 63 HA -0.11 0.21 0.86 -0.75 4.62 4.82 1dn0A1 PHE 63 HB2 -0.02 0.10 0.05 -0.04 3.15 3.23 1dn0A1 PHE 63 HB3 -0.06 -0.04 -0.13 -0.04 3.06 2.79 1dn0A1 PHE 63 HD2 -0.06 0.12 -0.02 -0.04 7.28 7.28 1dn0A1 PHE 63 HE2 0.04 -0.01 -0.07 -0.04 7.38 7.31 1dn0A1 PHE 63 HZ 0.07 0.01 -0.06 -0.04 7.32 7.30 1dn0A1 SER 64 H -0.08 0.57 0.35 -0.55 8.46 8.76 1dn0A1 SER 64 HA 0.00 0.12 0.67 -0.75 4.49 4.53 1dn0A1 SER 64 HB2 -0.03 0.03 0.08 -0.04 3.95 3.99 1dn0A1 SER 64 HB3 -0.03 0.08 -0.13 -0.04 3.93 3.82 1dn0A1 GLY 65 H -0.00 0.23 0.22 -0.55 8.43 8.33 1dn0A1 GLY 65 HA2 -0.09 0.21 1.14 -0.51 4.01 4.76 1dn0A1 GLY 65 HA3 0.06 0.17 0.46 -0.51 4.01 4.19 1dn0A1 SER 66 H 0.16 0.55 0.45 -0.55 8.46 9.07 1dn0A1 SER 66 HA 0.08 0.10 0.51 -0.75 4.49 4.42 1dn0A1 SER 66 HB2 0.01 -0.14 0.16 -0.04 3.95 3.95 1dn0A1 SER 66 HB3 0.01 0.16 -0.10 -0.04 3.93 3.96 1dn0A1 GLY 67 H 0.00 0.12 0.19 -0.55 8.43 8.19 1dn0A1 GLY 67 HA2 -0.14 0.01 0.44 -0.51 4.01 3.81 1dn0A1 GLY 67 HA3 -0.15 0.18 1.27 -0.51 4.01 4.80 1dn0A1 SER 68 H -0.85 0.87 0.39 -0.55 8.46 8.32 1dn0A1 SER 68 HA -0.29 0.05 0.46 -0.75 4.49 3.95 1dn0A1 SER 68 HB2 -0.10 -0.09 0.09 -0.04 3.95 3.81 1dn0A1 SER 68 HB3 -0.10 0.26 -0.10 -0.04 3.93 3.95 1dn0A1 GLY 69 H -0.06 0.15 0.14 -0.55 8.43 8.11 1dn0A1 GLY 69 HA2 0.01 0.02 0.37 -0.51 4.01 3.89 1dn0A1 GLY 69 HA3 -0.07 0.03 0.44 -0.51 4.01 3.91 1dn0A1 THR 70 H -0.06 0.17 0.29 -0.55 8.28 8.13 1dn0A1 THR 70 HA 0.14 0.21 0.98 -0.75 4.39 4.96 1dn0A1 THR 70 HB 0.05 0.30 0.24 -0.04 4.32 4.86 1dn0A1 THR 70 HG23 0.03 -0.02 -0.36 -0.04 1.22 0.83 1dn0A1 ASP 71 H -0.30 0.60 0.19 -0.55 8.40 8.34 1dn0A1 ASP 71 HA 0.08 0.22 1.18 -0.75 4.63 5.35 1dn0A1 ASP 71 HB2 -0.02 -0.00 -0.17 -0.04 2.71 2.47 1dn0A1 ASP 71 HB3 -0.11 -0.04 0.16 -0.04 2.70 2.67 1dn0A1 PHE 72 H 0.31 0.56 0.31 -0.55 8.34 8.97 1dn0A1 PHE 72 HA 0.13 0.13 1.10 -0.75 4.62 5.23 1dn0A1 PHE 72 HB2 0.15 0.06 0.03 -0.04 3.15 3.36 1dn0A1 PHE 72 HB3 0.32 0.09 0.01 -0.04 3.06 3.44 1dn0A1 PHE 72 HD2 0.07 0.16 -0.29 -0.04 7.28 7.17 1dn0A1 PHE 72 HE2 0.00 0.09 -0.32 -0.04 7.38 7.11 1dn0A1 PHE 72 HZ -0.02 -0.01 -0.18 -0.04 7.32 7.07 1dn0A1 THR 73 H 0.34 0.74 0.35 -0.55 8.28 9.16 1dn0A1 THR 73 HA 0.21 0.35 1.17 -0.75 4.39 5.36 1dn0A1 THR 73 HB 0.03 -0.08 -0.10 -0.04 4.32 4.13 1dn0A1 THR 73 HG23 -0.08 0.00 -0.23 -0.04 1.22 0.87 1dn0A1 LEU 74 H -0.40 0.70 0.36 -0.55 8.37 8.48 1dn0A1 LEU 74 HA -0.62 0.24 0.98 -0.75 4.35 4.19 1dn0A1 LEU 74 HB2 -3.12 -0.02 -0.03 -0.04 1.64 -1.58 1dn0A1 LEU 74 HB3 -1.26 -0.05 0.07 -0.04 1.64 0.37 1dn0A1 LEU 74 HG -0.49 0.06 -0.34 -0.04 1.64 0.82 1dn0A1 LEU 74 HD13 -0.40 0.02 -0.13 -0.04 0.93 0.38 1dn0A1 LEU 74 HD23 -0.43 -0.02 -0.16 -0.04 0.89 0.24 1dn0A1 THR 75 H -0.27 0.78 0.34 -0.55 8.28 8.59 1dn0A1 THR 75 HA -0.23 0.36 1.20 -0.75 4.39 4.96 1dn0A1 THR 75 HB -0.14 0.00 0.10 -0.04 4.32 4.24 1dn0A1 THR 75 HG23 -0.13 -0.02 -0.20 -0.04 1.22 0.83 1dn0A1 ILE 76 H -0.27 0.65 0.28 -0.55 8.25 8.36 1dn0A1 ILE 76 HA -0.51 0.32 0.85 -0.75 4.18 4.09 1dn0A1 ILE 76 HB -0.38 -0.07 0.18 -0.04 1.89 1.57 1dn0A1 ILE 76 HG12 -0.79 0.03 -0.12 -0.04 1.49 0.56 1dn0A1 ILE 76 HG13 -0.43 -0.05 -0.41 -0.04 1.21 0.28 1dn0A1 ILE 76 HG23 -0.73 -0.03 -0.16 -0.04 0.93 -0.03 1dn0A1 ILE 76 HD13 -0.49 0.00 -0.09 -0.04 0.88 0.26 1dn0A1 SER 77 H -0.24 0.70 0.14 -0.55 8.46 8.51 1dn0A1 SER 77 HA -0.14 0.00 0.34 -0.75 4.49 3.94 1dn0A1 SER 77 HB2 -0.09 -0.03 0.10 -0.04 3.95 3.89 1dn0A1 SER 77 HB3 -0.12 0.07 0.09 -0.04 3.93 3.94 1dn0A1 ARG 78 H -0.20 0.03 -0.49 -0.55 8.46 7.24 1dn0A1 ARG 78 HA -0.09 0.33 0.08 -0.75 4.34 3.91 1dn0A1 ARG 78 HB2 -0.06 0.19 -0.03 -0.04 1.90 1.96 1dn0A1 ARG 78 HB3 -0.07 -0.14 -0.03 -0.04 1.80 1.51 1dn0A1 ARG 78 HG2 -0.04 -0.02 -0.07 -0.04 1.67 1.50 1dn0A1 ARG 78 HG3 -0.03 0.15 0.15 -0.04 1.67 1.90 1dn0A1 ARG 78 HD2 -0.03 -0.08 -0.00 -0.04 3.22 3.07 1dn0A1 ARG 78 HD3 -0.02 -0.05 0.02 -0.04 3.22 3.14 1dn0A1 LEU 79 H -0.14 0.63 0.04 -0.55 8.37 8.36 1dn0A1 LEU 79 HA -0.24 -0.03 0.35 -0.75 4.35 3.68 1dn0A1 LEU 79 HB2 -0.08 -0.01 0.07 -0.04 1.64 1.57 1dn0A1 LEU 79 HB3 -0.34 0.07 -0.16 -0.04 1.64 1.18 1dn0A1 LEU 79 HG -0.84 0.02 -0.19 -0.04 1.64 0.58 1dn0A1 LEU 79 HD13 -0.36 -0.00 -0.05 -0.04 0.93 0.48 1dn0A1 LEU 79 HD23 -0.12 0.08 -0.25 -0.04 0.89 0.55 1dn0A1 GLU 80 H -0.08 0.11 0.22 -0.55 8.60 8.30 1dn0A1 GLU 80 HA 0.05 0.22 0.81 -0.75 4.29 4.62 1dn0A1 GLU 80 HB2 0.05 -0.10 0.01 -0.04 2.09 2.01 1dn0A1 GLU 80 HB3 0.05 0.02 0.16 -0.04 1.99 2.18 1dn0A1 GLU 80 HG2 -0.01 0.02 -0.00 -0.04 2.34 2.30 1dn0A1 GLU 80 HG3 0.03 -0.01 0.02 -0.04 2.34 2.34 1dn0A1 PRO 81 HA 0.36 0.11 0.42 -0.51 4.44 4.83 1dn0A1 PRO 81 HB2 0.08 -0.00 0.10 -0.04 2.28 2.42 1dn0A1 PRO 81 HB3 0.07 0.10 0.11 -0.04 2.02 2.26 1dn0A1 PRO 81 HG2 0.05 0.06 0.11 -0.04 2.03 2.21 1dn0A1 PRO 81 HG3 0.07 0.09 0.09 -0.04 2.03 2.24 1dn0A1 PRO 81 HD2 0.07 0.10 0.24 -0.04 3.68 4.05 1dn0A1 PRO 81 HD3 0.09 0.19 0.18 -0.04 3.65 4.07 1dn0A1 GLU 82 H 0.11 0.10 -0.14 -0.55 8.60 8.12 1dn0A1 GLU 82 HA 0.13 0.17 0.46 -0.75 4.29 4.29 1dn0A1 GLU 82 HB2 0.08 0.04 0.11 -0.04 2.09 2.29 1dn0A1 GLU 82 HB3 0.08 -0.03 0.08 -0.04 1.99 2.08 1dn0A1 GLU 82 HG2 0.12 0.05 -0.38 -0.04 2.34 2.10 1dn0A1 GLU 82 HG3 0.08 0.02 -0.05 -0.04 2.34 2.36 1dn0A1 ASP 83 H 0.10 0.42 -0.57 -0.55 8.40 7.80 1dn0A1 ASP 83 HA 0.20 0.15 0.60 -0.75 4.63 4.83 1dn0A1 ASP 83 HB2 -0.26 0.11 0.10 -0.04 2.71 2.61 1dn0A1 ASP 83 HB3 -0.10 0.00 0.06 -0.04 2.70 2.62 1dn0A1 PHE 84 H 0.29 0.31 -0.25 -0.55 8.34 8.14 1dn0A1 PHE 84 HA 0.16 0.05 0.59 -0.75 4.62 4.66 1dn0A1 PHE 84 HB2 0.05 0.01 0.18 -0.04 3.15 3.36 1dn0A1 PHE 84 HB3 0.07 0.09 0.10 -0.04 3.06 3.28 1dn0A1 PHE 84 HD2 0.05 0.14 -0.33 -0.04 7.28 7.10 1dn0A1 PHE 84 HE2 0.01 -0.04 -0.37 -0.04 7.38 6.94 1dn0A1 PHE 84 HZ -0.01 -0.09 -0.71 -0.04 7.32 6.48 1dn0A1 ALA 85 H 0.26 0.35 0.45 -0.55 8.40 8.91 1dn0A1 ALA 85 HA 0.08 0.03 0.68 -0.75 4.34 4.38 1dn0A1 ALA 85 HB3 -0.11 0.06 -0.13 -0.04 1.41 1.18 1dn0A1 VAL 86 H -0.10 0.46 0.36 -0.55 8.24 8.41 1dn0A1 VAL 86 HA 0.04 0.27 0.97 -0.75 4.13 4.65 1dn0A1 VAL 86 HB -0.03 0.07 0.12 -0.04 2.12 2.25 1dn0A1 VAL 86 HG13 -0.34 -0.01 -0.16 -0.04 0.97 0.42 1dn0A1 VAL 86 HG23 0.03 -0.02 -0.05 -0.04 0.95 0.87 1dn0A1 TYR 87 H 0.06 0.40 0.33 -0.55 8.29 8.53 1dn0A1 TYR 87 HA 0.17 0.27 1.04 -0.75 4.56 5.29 1dn0A1 TYR 87 HB2 0.15 -0.03 0.08 -0.04 3.06 3.21 1dn0A1 TYR 87 HB3 0.34 0.02 -0.02 -0.04 2.98 3.28 1dn0A1 TYR 87 HD2 0.12 0.08 -0.13 -0.04 7.15 7.17 1dn0A1 TYR 87 HE2 0.11 -0.01 -0.07 -0.04 6.85 6.84 1dn0A1 TYR 88 H 0.52 0.56 0.29 -0.55 8.29 9.11 1dn0A1 TYR 88 HA 0.24 0.11 1.00 -0.75 4.56 5.16 1dn0A1 TYR 88 HB2 0.28 -0.04 -0.06 -0.04 3.06 3.21 1dn0A1 TYR 88 HB3 0.29 0.08 -0.01 -0.04 2.98 3.29 1dn0A1 TYR 88 HD2 0.09 0.07 -0.23 -0.04 7.15 7.04 1dn0A1 TYR 88 HE2 0.00 0.05 -0.23 -0.04 6.85 6.63 1dn0A1 CYS 89 H 0.08 0.03 0.20 -0.55 8.50 8.27 1dn0A1 CYS 89 HA -0.68 0.42 1.01 -0.75 4.58 4.57 1dn0A1 CYS 89 HB2 -1.07 0.04 -0.00 -0.04 2.97 1.89 1dn0A1 CYS 89 HB3 -2.16 0.04 -0.08 -0.04 2.97 0.73 1dn0A1 GLN 90 H -0.35 0.47 0.28 -0.55 8.47 8.31 1dn0A1 GLN 90 HA -0.31 0.25 1.01 -0.75 4.36 4.56 1dn0A1 GLN 90 HB2 -0.53 0.04 -0.28 -0.04 2.15 1.34 1dn0A1 GLN 90 HB3 0.03 -0.10 -0.07 -0.04 2.02 1.84 1dn0A1 GLN 90 HG2 -0.45 0.23 -0.06 -0.04 2.40 2.07 1dn0A1 GLN 90 HG3 -1.66 -0.02 -0.16 -0.04 2.39 0.52 1dn0A1 GLN 90 HE21 -0.14 -0.05 -0.16 -0.04 6.97 6.58 1dn0A1 GLN 90 HE22 -0.12 0.14 -0.23 -0.04 7.69 7.44 1dn0A1 GLN 91 H -0.21 0.61 0.35 -0.55 8.47 8.68 1dn0A1 GLN 91 HA -0.26 0.25 1.19 -0.75 4.36 4.79 1dn0A1 GLN 91 HB2 -0.19 -0.09 0.11 -0.04 2.15 1.94 1dn0A1 GLN 91 HB3 -0.22 -0.00 -0.01 -0.04 2.02 1.74 1dn0A1 GLN 91 HG2 -0.08 0.01 -0.05 -0.04 2.40 2.24 1dn0A1 GLN 91 HG3 -0.10 0.08 0.18 -0.04 2.39 2.50 1dn0A1 GLN 91 HE21 -0.02 0.40 -0.05 -0.04 6.97 7.26 1dn0A1 GLN 91 HE22 -0.04 0.06 0.16 -0.04 7.69 7.83 1dn0A1 TYR 92 H -0.53 0.70 0.31 -0.55 8.29 8.22 1dn0A1 TYR 92 HA -0.05 0.21 0.84 -0.75 4.56 4.80 1dn0A1 TYR 92 HB2 -0.04 -0.00 0.16 -0.04 3.06 3.14 1dn0A1 TYR 92 HB3 -0.09 0.03 -0.02 -0.04 2.98 2.85 1dn0A1 TYR 92 HD2 -0.22 0.02 -0.22 -0.04 7.15 6.68 1dn0A1 TYR 92 HE2 -0.49 -0.00 -0.21 -0.04 6.85 6.11 1dn0A1 GLY 93 H -0.12 0.08 0.11 -0.55 8.43 7.95 1dn0A1 GLY 93 HA2 0.08 0.13 0.57 -0.51 4.01 4.28 1dn0A1 GLY 93 HA3 -0.05 -0.09 0.35 -0.51 4.01 3.71 1dn0A1 SER 94 H -0.00 0.15 -0.12 -0.55 8.46 7.94 1dn0A1 SER 94 HA 0.02 0.17 0.52 -0.75 4.49 4.45 1dn0A1 SER 94 HB2 0.00 0.13 -0.02 -0.04 3.95 4.02 1dn0A1 SER 94 HB3 -0.01 0.03 0.04 -0.04 3.93 3.95 1dn0A1 SER 95 H 0.01 0.16 0.10 -0.55 8.46 8.19 1dn0A1 SER 95 HA 0.02 0.00 0.67 -0.75 4.49 4.42 1dn0A1 SER 95 HB2 0.02 -0.02 0.09 -0.04 3.95 3.99 1dn0A1 SER 95 HB3 0.01 0.05 0.01 -0.04 3.93 3.96 1dn0A1 PRO 96 HA 0.01 -0.07 0.49 -0.51 4.44 4.36 1dn0A1 PRO 96 HB2 0.02 0.17 0.00 -0.04 2.28 2.43 1dn0A1 PRO 96 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 1dn0A1 PRO 96 HG2 0.01 0.02 0.04 -0.04 2.03 2.07 1dn0A1 PRO 96 HG3 0.01 0.03 0.06 -0.04 2.03 2.10 1dn0A1 PRO 96 HD2 0.01 0.13 0.40 -0.04 3.68 4.18 1dn0A1 PRO 96 HD3 0.01 0.07 0.06 -0.04 3.65 3.74 1dn0A1 LEU 97 H 0.01 0.02 0.17 -0.55 8.37 8.02 1dn0A1 LEU 97 HA -0.02 0.16 0.61 -0.75 4.35 4.34 1dn0A1 LEU 97 HB2 0.00 -0.05 0.13 -0.04 1.64 1.68 1dn0A1 LEU 97 HB3 -0.07 0.05 0.06 -0.04 1.64 1.63 1dn0A1 LEU 97 HG 0.02 -0.09 0.13 -0.04 1.64 1.65 1dn0A1 LEU 97 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 1dn0A1 LEU 97 HD23 0.06 0.04 0.04 -0.04 0.89 0.98 1dn0A1 THR 98 H -0.09 0.27 0.41 -0.55 8.28 8.31 1dn0A1 THR 98 HA 0.06 0.16 0.97 -0.75 4.39 4.84 1dn0A1 THR 98 HB 0.03 0.02 0.13 -0.04 4.32 4.46 1dn0A1 THR 98 HG23 0.02 0.08 -0.17 -0.04 1.22 1.11 1dn0A1 PHE 99 H 0.22 0.21 0.25 -0.55 8.34 8.48 1dn0A1 PHE 99 HA -0.02 0.21 1.04 -0.75 4.62 5.10 1dn0A1 PHE 99 HB2 -0.07 -0.02 0.07 -0.04 3.15 3.09 1dn0A1 PHE 99 HB3 -0.03 0.11 0.10 -0.04 3.06 3.20 1dn0A1 PHE 99 HD2 -0.09 -0.00 -0.10 -0.04 7.28 7.04 1dn0A1 PHE 99 HE2 -0.36 -0.01 -0.14 -0.04 7.38 6.83 1dn0A1 PHE 99 HZ -0.26 -0.02 -0.11 -0.04 7.32 6.89 1dn0A1 GLY 100 H 0.20 0.30 0.30 -0.55 8.43 8.69 1dn0A1 GLY 100 HA2 0.10 0.27 0.69 -0.51 4.01 4.56 1dn0A1 GLY 100 HA3 0.10 -0.08 0.31 -0.51 4.01 3.83 1dn0A1 GLY 101 H 0.13 0.12 0.22 -0.55 8.43 8.35 1dn0A1 GLY 101 HA2 0.22 0.14 0.59 -0.51 4.01 4.45 1dn0A1 GLY 101 HA3 0.13 0.02 0.42 -0.51 4.01 4.07 1dn0A1 GLY 102 H 0.14 -0.14 -0.23 -0.55 8.43 7.66 1dn0A1 GLY 102 HA2 -0.18 0.32 0.51 -0.51 4.01 4.16 1dn0A1 GLY 102 HA3 -0.49 0.08 0.42 -0.51 4.01 3.52 1dn0A1 THR 103 H 0.01 0.37 0.32 -0.55 8.28 8.43 1dn0A1 THR 103 HA 0.05 0.31 0.80 -0.75 4.39 4.80 1dn0A1 THR 103 HB 0.08 0.64 0.07 -0.04 4.32 5.07 1dn0A1 THR 103 HG23 0.16 -0.03 -0.31 -0.04 1.22 1.00 1dn0A1 LYS 104 H 0.07 0.61 0.34 -0.55 8.42 8.89 1dn0A1 LYS 104 HA 0.12 0.14 0.84 -0.75 4.32 4.67 1dn0A1 LYS 104 HB2 0.08 -0.01 0.06 -0.04 1.87 1.96 1dn0A1 LYS 104 HB3 0.10 -0.06 0.17 -0.04 1.79 1.96 1dn0A1 LYS 104 HG2 0.17 -0.03 -0.42 -0.04 1.46 1.13 1dn0A1 LYS 104 HG3 0.13 0.04 -0.14 -0.04 1.46 1.45 1dn0A1 LYS 104 HD2 0.10 0.01 -0.05 -0.04 1.69 1.71 1dn0A1 LYS 104 HD3 0.13 -0.05 -0.08 -0.04 1.68 1.64 1dn0A1 LYS 104 HE2 0.20 -0.01 -0.07 -0.04 2.99 3.07 1dn0A1 LYS 104 HE3 0.14 0.01 -0.05 -0.04 2.99 3.05 1dn0A1 VAL 105 H 0.23 0.86 0.40 -0.55 8.24 9.18 1dn0A1 VAL 105 HA 0.14 0.14 0.92 -0.75 4.13 4.58 1dn0A1 VAL 105 HB 0.19 -0.06 0.31 -0.04 2.12 2.52 1dn0A1 VAL 105 HG13 -0.12 -0.02 -0.17 -0.04 0.97 0.63 1dn0A1 VAL 105 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.81 1dn0A1 GLU 106 H 0.26 0.72 0.32 -0.55 8.60 9.36 1dn0A1 GLU 106 HA 0.26 0.08 0.68 -0.75 4.29 4.55 1dn0A1 GLU 106 HB2 0.21 -0.04 -0.19 -0.04 2.09 2.02 1dn0A1 GLU 106 HB3 0.21 -0.02 -0.03 -0.04 1.99 2.11 1dn0A1 GLU 106 HG2 0.24 -0.00 0.03 -0.04 2.34 2.58 1dn0A1 GLU 106 HG3 0.30 -0.05 -0.06 -0.04 2.34 2.49 1dn0A1 ILE 107 H -0.11 0.10 0.14 -0.55 8.25 7.83 1dn0A1 ILE 107 HA -0.62 0.18 0.49 -0.75 4.18 3.48 1dn0A1 ILE 107 HB -0.34 -0.03 0.08 -0.04 1.89 1.56 1dn0A1 ILE 107 HG12 -1.33 -0.04 0.01 -0.04 1.49 0.10 1dn0A1 ILE 107 HG13 -0.42 -0.01 0.04 -0.04 1.21 0.79 1dn0A1 ILE 107 HG23 -0.37 0.00 -0.22 -0.04 0.93 0.30 1dn0A1 ILE 107 HD13 -0.55 0.01 -0.00 -0.04 0.88 0.30 1dn0A1 LYS 108 H -0.09 0.75 0.27 -0.55 8.42 8.81 1dn0A1 LYS 108 HA -0.05 0.05 0.67 -0.75 4.32 4.23 1dn0A1 LYS 108 HB2 0.10 -0.05 -0.29 -0.04 1.87 1.59 1dn0A1 LYS 108 HB3 0.02 -0.04 -0.21 -0.04 1.79 1.52 1dn0A1 LYS 108 HG2 0.01 -0.02 -0.36 -0.04 1.46 1.05 1dn0A1 LYS 108 HG3 0.13 0.03 -0.08 -0.04 1.46 1.49 1dn0A1 LYS 108 HD2 0.07 0.13 -0.09 -0.04 1.69 1.76 1dn0A1 LYS 108 HD3 0.05 -0.06 -0.09 -0.04 1.68 1.54 1dn0A1 LYS 108 HE2 0.12 -0.03 -0.02 -0.04 2.99 3.02 1dn0A1 LYS 108 HE3 0.07 -0.02 0.00 -0.04 2.99 3.01 1dn0A1 ARG 109 H -0.81 0.18 0.10 -0.55 8.46 7.38 1dn0A1 ARG 109 HA -0.16 0.13 0.70 -0.75 4.34 4.25 1dn0A1 ARG 109 HB2 -0.20 -0.09 0.11 -0.04 1.90 1.68 1dn0A1 ARG 109 HB3 -0.30 0.02 -0.16 -0.04 1.80 1.32 1dn0A1 ARG 109 HG2 -0.55 0.06 -0.11 -0.04 1.67 1.03 1dn0A1 ARG 109 HG3 -1.41 -0.12 -0.05 -0.04 1.67 0.05 1dn0A1 ARG 109 HD2 -0.11 -0.09 -0.17 -0.04 3.22 2.80 1dn0A1 ARG 109 HD3 -0.12 0.35 -0.15 -0.04 3.22 3.26 1dn0A1 THR 110 H -0.06 0.10 0.09 -0.55 8.28 7.85 1dn0A1 THR 110 HA 0.05 0.03 0.45 -0.75 4.39 4.18 1dn0A1 THR 110 HB 0.04 0.06 0.07 -0.04 4.32 4.45 1dn0A1 THR 110 HG23 0.01 -0.01 0.04 -0.04 1.22 1.21 1dn0A1 VAL 111 H 0.11 0.03 0.14 -0.55 8.24 7.97 1dn0A1 VAL 111 HA 0.30 0.19 0.33 -0.75 4.13 4.20 1dn0A1 VAL 111 HB 0.10 -0.05 0.09 -0.04 2.12 2.22 1dn0A1 VAL 111 HG13 0.14 0.03 -0.14 -0.04 0.97 0.96 1dn0A1 VAL 111 HG23 0.09 -0.01 0.06 -0.04 0.95 1.05 1dn0A1 ALA 112 H 0.33 0.85 0.38 -0.55 8.40 9.40 1dn0A1 ALA 112 HA 0.12 0.08 0.79 -0.75 4.34 4.58 1dn0A1 ALA 112 HB3 0.14 0.02 0.03 -0.04 1.41 1.55 1dn0A1 ALA 113 H 0.09 0.17 0.13 -0.55 8.40 8.24 1dn0A1 ALA 113 HA -0.05 -0.00 0.57 -0.75 4.34 4.10 1dn0A1 ALA 113 HB3 0.06 0.01 -0.11 -0.04 1.41 1.32 1dn0A1 PRO 114 HA 0.09 0.36 0.49 -0.51 4.44 4.87 1dn0A1 PRO 114 HB2 -0.02 0.02 -0.08 -0.04 2.28 2.15 1dn0A1 PRO 114 HB3 0.02 -0.00 -0.17 -0.04 2.02 1.83 1dn0A1 PRO 114 HG2 -0.20 0.01 -0.11 -0.04 2.03 1.69 1dn0A1 PRO 114 HG3 -0.56 0.03 -0.10 -0.04 2.03 1.36 1dn0A1 PRO 114 HD2 -0.15 0.05 0.07 -0.04 3.68 3.60 1dn0A1 PRO 114 HD3 -0.71 0.09 0.13 -0.04 3.65 3.12 1dn0A1 SER 115 H 0.10 0.35 0.30 -0.55 8.46 8.66 1dn0A1 SER 115 HA -0.08 0.09 0.59 -0.75 4.49 4.33 1dn0A1 SER 115 HB2 0.26 -0.11 0.08 -0.04 3.95 4.14 1dn0A1 SER 115 HB3 0.03 0.01 0.07 -0.04 3.93 3.99 1dn0A1 VAL 116 H -0.39 0.19 0.17 -0.55 8.24 7.66 1dn0A1 VAL 116 HA -0.06 0.40 1.42 -0.75 4.13 5.13 1dn0A1 VAL 116 HB -0.21 -0.05 0.01 -0.04 2.12 1.83 1dn0A1 VAL 116 HG13 -0.12 0.02 -0.21 -0.04 0.97 0.62 1dn0A1 VAL 116 HG23 -0.12 0.02 -0.27 -0.04 0.95 0.53 1dn0A1 PHE 117 H 0.19 0.67 0.35 -0.55 8.34 9.00 1dn0A1 PHE 117 HA -0.15 0.15 0.95 -0.75 4.62 4.82 1dn0A1 PHE 117 HB2 -0.00 -0.09 0.04 -0.04 3.15 3.05 1dn0A1 PHE 117 HB3 -0.51 0.08 0.03 -0.04 3.06 2.62 1dn0A1 PHE 117 HD2 -0.03 0.04 -0.11 -0.04 7.28 7.14 1dn0A1 PHE 117 HE2 0.02 -0.01 -0.14 -0.04 7.38 7.21 1dn0A1 PHE 117 HZ 0.02 -0.00 -0.08 -0.04 7.32 7.22 1dn0A1 ILE 118 H -0.16 0.22 0.23 -0.55 8.25 7.98 1dn0A1 ILE 118 HA 0.16 0.32 1.11 -0.75 4.18 5.01 1dn0A1 ILE 118 HB 0.05 -0.01 -0.04 -0.04 1.89 1.86 1dn0A1 ILE 118 HG12 0.44 -0.03 -0.10 -0.04 1.49 1.75 1dn0A1 ILE 118 HG13 0.43 0.06 -0.02 -0.04 1.21 1.64 1dn0A1 ILE 118 HG23 0.12 -0.02 -0.21 -0.04 0.93 0.78 1dn0A1 ILE 118 HD13 0.49 -0.01 -0.13 -0.04 0.88 1.19 1dn0A1 PHE 119 H 0.36 0.56 0.30 -0.55 8.34 9.01 1dn0A1 PHE 119 HA -0.04 0.17 0.82 -0.75 4.62 4.81 1dn0A1 PHE 119 HB2 0.05 -0.09 0.09 -0.04 3.15 3.16 1dn0A1 PHE 119 HB3 -0.02 0.06 0.02 -0.04 3.06 3.08 1dn0A1 PHE 119 HD2 0.06 0.05 -0.16 -0.04 7.28 7.19 1dn0A1 PHE 119 HE2 0.02 -0.03 -0.12 -0.04 7.38 7.21 1dn0A1 PHE 119 HZ -0.16 -0.02 -0.10 -0.04 7.32 7.00 1dn0A1 PRO 120 HA -0.20 0.08 0.53 -0.51 4.44 4.34 1dn0A1 PRO 120 HB2 -0.27 0.10 0.02 -0.04 2.28 2.09 1dn0A1 PRO 120 HB3 -1.32 -0.05 0.04 -0.04 2.02 0.64 1dn0A1 PRO 120 HG2 -0.13 0.04 -0.07 -0.04 2.03 1.84 1dn0A1 PRO 120 HG3 -0.23 -0.02 0.03 -0.04 2.03 1.77 1dn0A1 PRO 120 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 1dn0A1 PRO 120 HD3 -0.33 0.14 0.11 -0.04 3.65 3.52 1dn0A1 PRO 121 HA -0.12 0.15 0.54 -0.51 4.44 4.49 1dn0A1 PRO 121 HB2 -0.25 0.07 0.10 -0.04 2.28 2.16 1dn0A1 PRO 121 HB3 -0.28 -0.11 0.03 -0.04 2.02 1.62 1dn0A1 PRO 121 HG2 -0.36 0.04 -0.04 -0.04 2.03 1.63 1dn0A1 PRO 121 HG3 -1.02 0.03 -0.01 -0.04 2.03 0.99 1dn0A1 PRO 121 HD2 -0.11 0.03 0.14 -0.04 3.68 3.69 1dn0A1 PRO 121 HD3 -0.23 0.11 0.08 -0.04 3.65 3.57 1dn0A1 SER 122 H -0.09 0.08 0.20 -0.55 8.46 8.11 1dn0A1 SER 122 HA -0.05 0.16 0.53 -0.75 4.49 4.37 1dn0A1 SER 122 HB2 -0.04 -0.05 0.14 -0.04 3.95 3.96 1dn0A1 SER 122 HB3 -0.05 0.15 0.16 -0.04 3.93 4.15 1dn0A1 ASP 123 H -0.03 0.19 0.17 -0.55 8.40 8.19 1dn0A1 ASP 123 HA -0.02 0.14 0.41 -0.75 4.63 4.41 1dn0A1 ASP 123 HB2 -0.01 -0.05 0.10 -0.04 2.71 2.71 1dn0A1 ASP 123 HB3 -0.00 0.05 0.02 -0.04 2.70 2.72 1dn0A1 GLU 124 H -0.03 0.07 -0.12 -0.55 8.60 7.98 1dn0A1 GLU 124 HA -0.02 0.12 0.41 -0.75 4.29 4.05 1dn0A1 GLU 124 HB2 -0.02 0.02 0.10 -0.04 2.09 2.14 1dn0A1 GLU 124 HB3 -0.03 -0.03 0.05 -0.04 1.99 1.94 1dn0A1 GLU 124 HG2 -0.02 0.02 -0.16 -0.04 2.34 2.13 1dn0A1 GLU 124 HG3 -0.02 0.02 0.04 -0.04 2.34 2.35 1dn0A1 GLN 125 H -0.05 0.06 -0.22 -0.55 8.47 7.71 1dn0A1 GLN 125 HA -0.04 0.07 0.46 -0.75 4.36 4.09 1dn0A1 GLN 125 HB2 -0.06 -0.03 0.09 -0.04 2.15 2.10 1dn0A1 GLN 125 HB3 -0.09 0.01 0.12 -0.04 2.02 2.02 1dn0A1 GLN 125 HG2 -0.08 0.39 -0.17 -0.04 2.40 2.50 1dn0A1 GLN 125 HG3 -0.06 -0.04 0.02 -0.04 2.39 2.26 1dn0A1 GLN 125 HE21 -0.07 -0.00 -0.15 -0.04 6.97 6.70 1dn0A1 GLN 125 HE22 -0.06 0.01 -0.13 -0.04 7.69 7.47 1dn0A1 LEU 126 H -0.07 0.36 -0.37 -0.55 8.37 7.74 1dn0A1 LEU 126 HA -0.08 0.10 0.29 -0.75 4.35 3.91 1dn0A1 LEU 126 HB2 -0.03 0.14 0.17 -0.04 1.64 1.88 1dn0A1 LEU 126 HB3 -0.01 -0.04 -0.05 -0.04 1.64 1.50 1dn0A1 LEU 126 HG -0.16 0.16 -0.13 -0.04 1.64 1.48 1dn0A1 LEU 126 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 1dn0A1 LEU 126 HD23 -0.30 0.02 -0.14 -0.04 0.89 0.43 1dn0A1 LYS 127 H -0.02 0.34 -0.33 -0.55 8.42 7.85 1dn0A1 LYS 127 HA -0.00 0.04 0.47 -0.75 4.32 4.07 1dn0A1 LYS 127 HB2 -0.01 0.15 0.15 -0.04 1.87 2.11 1dn0A1 LYS 127 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 1dn0A1 LYS 127 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 1dn0A1 LYS 127 HG3 -0.01 0.16 0.05 -0.04 1.46 1.62 1dn0A1 LYS 127 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1dn0A1 LYS 127 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 1dn0A1 LYS 127 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1dn0A1 LYS 127 HE3 0.00 0.01 -0.02 -0.04 2.99 2.93 1dn0A1 SER 128 H -0.03 0.29 -0.21 -0.55 8.46 7.97 1dn0A1 SER 128 HA -0.01 0.03 0.42 -0.75 4.49 4.17 1dn0A1 SER 128 HB2 -0.02 -0.05 0.13 -0.04 3.95 3.96 1dn0A1 SER 128 HB3 -0.02 -0.02 0.13 -0.04 3.93 3.98 1dn0A1 GLY 129 H -0.02 0.34 -0.71 -0.55 8.43 7.50 1dn0A1 GLY 129 HA2 -0.01 -0.03 0.29 -0.51 4.01 3.75 1dn0A1 GLY 129 HA3 -0.01 0.16 0.79 -0.51 4.01 4.45 1dn0A1 THR 130 H -0.05 0.42 0.02 -0.55 8.28 8.12 1dn0A1 THR 130 HA -0.04 0.11 0.78 -0.75 4.39 4.48 1dn0A1 THR 130 HB -0.06 0.05 -0.08 -0.04 4.32 4.19 1dn0A1 THR 130 HG23 -0.03 -0.00 -0.27 -0.04 1.22 0.87 1dn0A1 ALA 131 H -0.10 0.81 0.20 -0.55 8.40 8.76 1dn0A1 ALA 131 HA -0.27 0.09 0.83 -0.75 4.34 4.25 1dn0A1 ALA 131 HB3 -0.56 -0.00 -0.03 -0.04 1.41 0.77 1dn0A1 SER 132 H -0.18 0.15 0.09 -0.55 8.46 7.97 1dn0A1 SER 132 HA -0.15 0.30 0.98 -0.75 4.49 4.87 1dn0A1 SER 132 HB2 -0.09 -0.09 0.12 -0.04 3.95 3.84 1dn0A1 SER 132 HB3 -0.08 0.04 -0.10 -0.04 3.93 3.75 1dn0A1 VAL 133 H -0.25 0.80 0.27 -0.55 8.24 8.51 1dn0A1 VAL 133 HA -0.01 0.21 0.82 -0.75 4.13 4.40 1dn0A1 VAL 133 HB -0.75 -0.09 0.11 -0.04 2.12 1.35 1dn0A1 VAL 133 HG13 0.43 -0.01 -0.08 -0.04 0.97 1.28 1dn0A1 VAL 133 HG23 -0.19 0.04 -0.06 -0.04 0.95 0.70 1dn0A1 VAL 134 H 0.25 0.58 0.30 -0.55 8.24 8.82 1dn0A1 VAL 134 HA 0.35 0.37 1.20 -0.75 4.13 5.30 1dn0A1 VAL 134 HB 0.23 -0.03 0.03 -0.04 2.12 2.31 1dn0A1 VAL 134 HG13 0.18 -0.01 -0.22 -0.04 0.97 0.88 1dn0A1 VAL 134 HG23 0.03 0.01 -0.27 -0.04 0.95 0.68 1dn0A1 CYS 135 H 0.50 0.70 0.41 -0.55 8.50 9.56 1dn0A1 CYS 135 HA 0.29 0.35 1.18 -0.75 4.58 5.65 1dn0A1 CYS 135 HB2 -0.06 -0.06 -0.11 -0.04 2.97 2.70 1dn0A1 CYS 135 HB3 0.05 -0.08 0.10 -0.04 2.97 3.00 1dn0A1 LEU 136 H 0.31 0.68 0.37 -0.55 8.37 9.19 1dn0A1 LEU 136 HA 0.21 0.29 1.22 -0.75 4.35 5.32 1dn0A1 LEU 136 HB2 0.41 -0.04 0.07 -0.04 1.64 2.05 1dn0A1 LEU 136 HB3 0.25 -0.01 -0.10 -0.04 1.64 1.75 1dn0A1 LEU 136 HG 0.14 -0.01 -0.07 -0.04 1.64 1.66 1dn0A1 LEU 136 HD13 0.22 0.03 -0.27 -0.04 0.93 0.87 1dn0A1 LEU 136 HD23 0.21 -0.00 -0.10 -0.04 0.89 0.95 1dn0A1 LEU 137 H 0.20 0.53 0.34 -0.55 8.37 8.90 1dn0A1 LEU 137 HA 0.10 0.33 0.91 -0.75 4.35 4.93 1dn0A1 LEU 137 HB2 0.13 -0.11 0.09 -0.04 1.64 1.72 1dn0A1 LEU 137 HB3 -0.17 0.03 -0.02 -0.04 1.64 1.44 1dn0A1 LEU 137 HG -0.01 0.03 -0.11 -0.04 1.64 1.50 1dn0A1 LEU 137 HD13 -0.35 0.00 -0.19 -0.04 0.93 0.34 1dn0A1 LEU 137 HD23 -0.05 -0.05 -0.51 -0.04 0.89 0.24 1dn0A1 ASN 138 H 0.23 0.54 0.28 -0.55 8.53 9.04 1dn0A1 ASN 138 HA 0.21 0.17 1.38 -0.75 4.76 5.77 1dn0A1 ASN 138 HB2 0.24 -0.00 0.07 -0.04 2.88 3.15 1dn0A1 ASN 138 HB3 0.13 0.01 -0.02 -0.04 2.79 2.87 1dn0A1 ASN 138 HD21 0.01 -0.00 -0.13 -0.04 7.03 6.86 1dn0A1 ASN 138 HD22 0.22 0.02 -0.10 -0.04 7.74 7.84 1dn0A1 ASN 139 H 0.04 0.09 0.15 -0.55 8.53 8.27 1dn0A1 ASN 139 HA -0.05 0.00 0.33 -0.75 4.76 4.29 1dn0A1 ASN 139 HB2 0.07 0.11 -0.08 -0.04 2.88 2.94 1dn0A1 ASN 139 HB3 0.02 0.01 0.11 -0.04 2.79 2.90 1dn0A1 ASN 139 HD21 -0.00 -0.02 -0.04 -0.04 7.03 6.93 1dn0A1 ASN 139 HD22 -0.02 -0.00 -0.03 -0.04 7.74 7.64 1dn0A1 PHE 140 H -0.41 0.40 0.03 -0.55 8.34 7.81 1dn0A1 PHE 140 HA -0.01 0.29 0.71 -0.75 4.62 4.85 1dn0A1 PHE 140 HB2 -0.60 0.09 0.01 -0.04 3.15 2.61 1dn0A1 PHE 140 HB3 -0.18 -0.08 -0.40 -0.04 3.06 2.36 1dn0A1 PHE 140 HD2 -0.01 0.06 -0.45 -0.04 7.28 6.85 1dn0A1 PHE 140 HE2 0.02 0.06 -0.19 -0.04 7.38 7.23 1dn0A1 PHE 140 HZ 0.02 -0.01 -0.24 -0.04 7.32 7.05 1dn0A1 TYR 141 H 0.33 0.99 0.41 -0.55 8.29 9.47 1dn0A1 TYR 141 HA 0.32 -0.03 0.43 -0.75 4.56 4.53 1dn0A1 TYR 141 HB2 0.05 0.07 -0.18 -0.04 3.06 2.96 1dn0A1 TYR 141 HB3 0.11 0.08 -0.02 -0.04 2.98 3.10 1dn0A1 TYR 141 HD2 0.11 0.07 -0.21 -0.04 7.15 7.08 1dn0A1 TYR 141 HE2 0.14 0.02 0.02 -0.04 6.85 6.99 1dn0A1 PRO 142 HA -2.16 0.14 0.35 -0.51 4.44 2.27 1dn0A1 PRO 142 HB2 -0.34 -0.08 0.05 -0.04 2.28 1.87 1dn0A1 PRO 142 HB3 -0.57 0.09 0.10 -0.04 2.02 1.61 1dn0A1 PRO 142 HG2 -0.20 0.05 -0.12 -0.04 2.03 1.72 1dn0A1 PRO 142 HG3 -0.19 0.04 0.05 -0.04 2.03 1.88 1dn0A1 PRO 142 HD2 -0.22 0.04 0.07 -0.04 3.68 3.53 1dn0A1 PRO 142 HD3 -0.09 0.11 0.35 -0.04 3.65 3.99 1dn0A1 ARG 143 H -0.24 0.13 0.08 -0.55 8.46 7.88 1dn0A1 ARG 143 HA -0.07 0.11 0.15 -0.75 4.34 3.77 1dn0A1 ARG 143 HB2 -0.81 0.02 0.08 -0.04 1.90 1.15 1dn0A1 ARG 143 HB3 -0.25 -0.03 0.04 -0.04 1.80 1.52 1dn0A1 ARG 143 HG2 -0.45 0.01 0.03 -0.04 1.67 1.21 1dn0A1 ARG 143 HG3 -1.10 0.04 -0.03 -0.04 1.67 0.54 1dn0A1 ARG 143 HD2 -0.18 -0.01 -0.09 -0.04 3.22 2.90 1dn0A1 ARG 143 HD3 -0.12 -0.01 -0.32 -0.04 3.22 2.72 1dn0A1 GLU 144 H -0.07 -0.01 -0.23 -0.55 8.60 7.74 1dn0A1 GLU 144 HA -0.01 0.05 0.39 -0.75 4.29 3.96 1dn0A1 GLU 144 HB2 -0.08 -0.03 0.03 -0.04 2.09 1.97 1dn0A1 GLU 144 HB3 -0.05 0.01 -0.07 -0.04 1.99 1.84 1dn0A1 GLU 144 HG2 -0.04 0.02 -0.01 -0.04 2.34 2.26 1dn0A1 GLU 144 HG3 -0.04 0.03 -0.02 -0.04 2.34 2.28 1dn0A1 ALA 145 H -0.01 0.24 0.18 -0.55 8.40 8.27 1dn0A1 ALA 145 HA -0.03 0.17 0.77 -0.75 4.34 4.49 1dn0A1 ALA 145 HB3 -0.25 0.02 -0.15 -0.04 1.41 0.99 1dn0A1 LYS 146 H -0.07 0.59 0.30 -0.55 8.42 8.69 1dn0A1 LYS 146 HA -0.04 0.12 0.84 -0.75 4.32 4.49 1dn0A1 LYS 146 HB2 -0.04 -0.01 0.05 -0.04 1.87 1.83 1dn0A1 LYS 146 HB3 -0.05 -0.07 0.13 -0.04 1.79 1.75 1dn0A1 LYS 146 HG2 -0.03 0.05 -0.07 -0.04 1.46 1.37 1dn0A1 LYS 146 HG3 -0.02 -0.00 -0.01 -0.04 1.46 1.38 1dn0A1 LYS 146 HD2 -0.04 -0.01 -0.14 -0.04 1.69 1.46 1dn0A1 LYS 146 HD3 -0.02 0.01 -0.09 -0.04 1.68 1.54 1dn0A1 LYS 146 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.88 1dn0A1 LYS 146 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.84 1dn0A1 VAL 147 H -0.04 0.20 0.13 -0.55 8.24 7.98 1dn0A1 VAL 147 HA -0.16 0.22 0.91 -0.75 4.13 4.35 1dn0A1 VAL 147 HB -0.03 -0.04 0.06 -0.04 2.12 2.07 1dn0A1 VAL 147 HG13 -0.29 -0.02 -0.32 -0.04 0.97 0.31 1dn0A1 VAL 147 HG23 -0.09 0.01 -0.24 -0.04 0.95 0.59 1dn0A1 GLN 148 H -0.23 0.85 0.28 -0.55 8.47 8.82 1dn0A1 GLN 148 HA -0.04 0.17 1.07 -0.75 4.36 4.80 1dn0A1 GLN 148 HB2 -0.07 0.02 -0.15 -0.04 2.15 1.90 1dn0A1 GLN 148 HB3 -0.09 -0.08 0.01 -0.04 2.02 1.83 1dn0A1 GLN 148 HG2 -0.01 -0.02 -0.10 -0.04 2.40 2.23 1dn0A1 GLN 148 HG3 0.01 0.04 0.06 -0.04 2.39 2.46 1dn0A1 GLN 148 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 1dn0A1 GLN 148 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 1dn0A1 TRP 149 H 0.19 0.22 0.20 -0.55 7.97 8.04 1dn0A1 TRP 149 HA 0.03 0.35 1.06 -0.75 4.62 5.30 1dn0A1 TRP 149 HB2 0.03 -0.00 0.14 -0.04 3.23 3.35 1dn0A1 TRP 149 HB3 0.05 -0.00 -0.08 -0.04 3.23 3.16 1dn0A1 TRP 149 HD1 0.04 0.00 -0.13 -0.04 7.22 7.09 1dn0A1 TRP 149 HE1 0.06 -0.04 -0.32 -0.04 10.20 9.85 1dn0A1 TRP 149 HE3 0.13 0.06 -0.16 -0.04 7.59 7.58 1dn0A1 TRP 149 HZ2 0.11 0.11 -0.17 -0.04 7.44 7.45 1dn0A1 TRP 149 HZ3 0.24 -0.03 -0.28 -0.04 7.13 7.02 1dn0A1 TRP 149 HH2 0.17 0.01 -0.52 -0.04 7.19 6.81 1dn0A1 LYS 150 H 0.17 1.15 0.44 -0.55 8.42 9.63 1dn0A1 LYS 150 HA 0.04 0.29 0.86 -0.75 4.32 4.76 1dn0A1 LYS 150 HB2 -0.02 -0.06 -0.00 -0.04 1.87 1.75 1dn0A1 LYS 150 HB3 -0.04 -0.12 -0.22 -0.04 1.79 1.37 1dn0A1 LYS 150 HG2 -0.01 -0.02 -0.50 -0.04 1.46 0.89 1dn0A1 LYS 150 HG3 -0.04 0.00 -0.21 -0.04 1.46 1.17 1dn0A1 LYS 150 HD2 -0.03 -0.00 -0.24 -0.04 1.69 1.38 1dn0A1 LYS 150 HD3 -0.01 0.01 -0.31 -0.04 1.68 1.32 1dn0A1 LYS 150 HE2 -0.02 0.02 -0.12 -0.04 2.99 2.83 1dn0A1 LYS 150 HE3 -0.02 -0.01 -0.18 -0.04 2.99 2.74 1dn0A1 VAL 151 H -0.08 0.63 0.08 -0.55 8.24 8.32 1dn0A1 VAL 151 HA -0.44 0.31 0.98 -0.75 4.13 4.23 1dn0A1 VAL 151 HB -0.31 0.05 0.12 -0.04 2.12 1.94 1dn0A1 VAL 151 HG13 -0.73 0.01 -0.17 -0.04 0.97 0.04 1dn0A1 VAL 151 HG23 -0.01 0.00 -0.18 -0.04 0.95 0.72 1dn0A1 ASP 152 H -0.29 0.54 0.24 -0.55 8.40 8.34 1dn0A1 ASP 152 HA -0.12 -0.02 0.38 -0.75 4.63 4.12 1dn0A1 ASP 152 HB2 -0.14 0.21 -0.07 -0.04 2.71 2.66 1dn0A1 ASP 152 HB3 -0.03 0.07 0.27 -0.04 2.70 2.96 1dn0A1 ASN 153 H -0.11 0.06 -0.28 -0.55 8.53 7.66 1dn0A1 ASN 153 HA -0.06 -0.02 0.06 -0.75 4.76 3.99 1dn0A1 ASN 153 HB2 -0.05 0.14 -0.31 -0.04 2.88 2.63 1dn0A1 ASN 153 HB3 -0.04 0.02 0.12 -0.04 2.79 2.85 1dn0A1 ASN 153 HD21 -0.04 0.01 -0.08 -0.04 7.03 6.88 1dn0A1 ASN 153 HD22 -0.04 0.02 -0.05 -0.04 7.74 7.63 1dn0A1 ALA 154 H -0.10 0.37 -0.92 -0.55 8.40 7.19 1dn0A1 ALA 154 HA -0.04 0.12 0.78 -0.75 4.34 4.45 1dn0A1 ALA 154 HB3 -0.08 0.04 0.09 -0.04 1.41 1.42 1dn0A1 LEU 155 H -0.01 0.18 0.05 -0.55 8.37 8.04 1dn0A1 LEU 155 HA 0.02 0.06 0.48 -0.75 4.35 4.16 1dn0A1 LEU 155 HB2 -0.00 0.00 0.07 -0.04 1.64 1.66 1dn0A1 LEU 155 HB3 0.00 -0.02 0.12 -0.04 1.64 1.70 1dn0A1 LEU 155 HG 0.00 -0.02 -0.04 -0.04 1.64 1.54 1dn0A1 LEU 155 HD13 0.02 -0.01 -0.24 -0.04 0.93 0.66 1dn0A1 LEU 155 HD23 0.03 0.02 -0.03 -0.04 0.89 0.87 1dn0A1 GLN 156 H 0.09 0.69 0.44 -0.55 8.47 9.14 1dn0A1 GLN 156 HA 0.03 0.07 0.66 -0.75 4.36 4.37 1dn0A1 GLN 156 HB2 0.14 0.12 0.04 -0.04 2.15 2.40 1dn0A1 GLN 156 HB3 0.18 -0.13 0.04 -0.04 2.02 2.08 1dn0A1 GLN 156 HG2 0.04 -0.04 -0.11 -0.04 2.40 2.24 1dn0A1 GLN 156 HG3 0.03 -0.06 -0.10 -0.04 2.39 2.22 1dn0A1 GLN 156 HE21 -0.04 0.02 -0.04 -0.04 6.97 6.87 1dn0A1 GLN 156 HE22 -0.00 -0.03 -0.06 -0.04 7.69 7.57 1dn0A1 SER 157 H 0.03 0.26 0.15 -0.55 8.46 8.36 1dn0A1 SER 157 HA 0.07 0.09 0.99 -0.75 4.49 4.89 1dn0A1 SER 157 HB2 0.03 0.03 0.02 -0.04 3.95 3.99 1dn0A1 SER 157 HB3 0.03 0.01 -0.04 -0.04 3.93 3.89 1dn0A1 GLY 158 H 0.05 0.16 0.18 -0.55 8.43 8.27 1dn0A1 GLY 158 HA2 0.03 0.06 0.40 -0.51 4.01 3.98 1dn0A1 GLY 158 HA3 0.02 0.18 0.70 -0.51 4.01 4.40 1dn0A1 ASN 159 H 0.03 0.04 -0.15 -0.55 8.53 7.89 1dn0A1 ASN 159 HA -0.01 0.27 0.91 -0.75 4.76 5.18 1dn0A1 ASN 159 HB2 -0.04 0.07 0.22 -0.04 2.88 3.09 1dn0A1 ASN 159 HB3 -0.01 0.08 -0.04 -0.04 2.79 2.78 1dn0A1 ASN 159 HD21 -0.00 -0.02 -0.11 -0.04 7.03 6.86 1dn0A1 ASN 159 HD22 -0.02 0.04 -0.09 -0.04 7.74 7.63 1dn0A1 SER 160 H 0.03 0.11 0.03 -0.55 8.46 8.09 1dn0A1 SER 160 HA -0.04 0.45 0.97 -0.75 4.49 5.13 1dn0A1 SER 160 HB2 0.20 0.01 -0.02 -0.04 3.95 4.09 1dn0A1 SER 160 HB3 -0.07 -0.03 -0.10 -0.04 3.93 3.70 1dn0A1 GLN 161 H 0.07 0.45 0.39 -0.55 8.47 8.83 1dn0A1 GLN 161 HA 0.06 0.13 0.80 -0.75 4.36 4.60 1dn0A1 GLN 161 HB2 0.04 -0.03 0.01 -0.04 2.15 2.13 1dn0A1 GLN 161 HB3 0.04 0.05 0.12 -0.04 2.02 2.19 1dn0A1 GLN 161 HG2 0.02 0.10 -0.11 -0.04 2.40 2.37 1dn0A1 GLN 161 HG3 0.01 -0.08 -0.46 -0.04 2.39 1.82 1dn0A1 GLN 161 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.90 1dn0A1 GLN 161 HE22 0.02 0.02 -0.00 -0.04 7.69 7.68 1dn0A1 GLU 162 H 0.07 0.25 0.26 -0.55 8.60 8.63 1dn0A1 GLU 162 HA 0.11 0.35 1.23 -0.75 4.29 5.24 1dn0A1 GLU 162 HB2 0.07 -0.02 -0.09 -0.04 2.09 2.01 1dn0A1 GLU 162 HB3 0.09 0.03 0.01 -0.04 1.99 2.08 1dn0A1 GLU 162 HG2 0.13 0.01 -0.16 -0.04 2.34 2.28 1dn0A1 GLU 162 HG3 0.10 -0.08 -0.15 -0.04 2.34 2.17 1dn0A1 SER 163 H 0.09 0.56 0.36 -0.55 8.46 8.92 1dn0A1 SER 163 HA 0.06 0.09 0.76 -0.75 4.49 4.65 1dn0A1 SER 163 HB2 0.05 0.08 -0.06 -0.04 3.95 3.98 1dn0A1 SER 163 HB3 0.06 -0.00 -0.04 -0.04 3.93 3.91 1dn0A1 VAL 164 H 0.07 0.21 0.21 -0.55 8.24 8.18 1dn0A1 VAL 164 HA 0.12 0.17 1.15 -0.75 4.13 4.82 1dn0A1 VAL 164 HB 0.05 -0.01 0.07 -0.04 2.12 2.19 1dn0A1 VAL 164 HG13 0.06 0.09 -0.00 -0.04 0.97 1.07 1dn0A1 VAL 164 HG23 0.07 -0.02 -0.10 -0.04 0.95 0.86 1dn0A1 THR 165 H 0.12 0.55 0.38 -0.55 8.28 8.78 1dn0A1 THR 165 HA 0.07 0.07 0.56 -0.75 4.39 4.34 1dn0A1 THR 165 HB 0.03 -0.05 0.18 -0.04 4.32 4.44 1dn0A1 THR 165 HG23 0.05 0.03 0.02 -0.04 1.22 1.28 1dn0A1 GLU 166 H 0.05 0.04 0.17 -0.55 8.60 8.31 1dn0A1 GLU 166 HA 0.14 0.09 0.48 -0.75 4.29 4.24 1dn0A1 GLU 166 HB2 0.01 -0.05 0.05 -0.04 2.09 2.06 1dn0A1 GLU 166 HB3 0.02 0.09 0.06 -0.04 1.99 2.12 1dn0A1 GLU 166 HG2 0.05 -0.04 0.07 -0.04 2.34 2.38 1dn0A1 GLU 166 HG3 0.03 0.02 0.06 -0.04 2.34 2.41 1dn0A1 GLN 167 H -0.01 0.09 0.11 -0.55 8.47 8.12 1dn0A1 GLN 167 HA -0.80 0.20 0.31 -0.75 4.36 3.32 1dn0A1 GLN 167 HB2 -0.09 -0.06 0.13 -0.04 2.15 2.09 1dn0A1 GLN 167 HB3 -0.21 0.04 -0.11 -0.04 2.02 1.71 1dn0A1 GLN 167 HG2 -0.73 0.17 -0.16 -0.04 2.40 1.63 1dn0A1 GLN 167 HG3 -0.43 -0.07 -0.02 -0.04 2.39 1.83 1dn0A1 GLN 167 HE21 -0.21 0.22 0.17 -0.04 6.97 7.11 1dn0A1 GLN 167 HE22 -0.22 0.52 0.16 -0.04 7.69 8.11 1dn0A1 ASP 168 H -0.30 0.70 0.21 -0.55 8.40 8.46 1dn0A1 ASP 168 HA -0.10 0.04 0.41 -0.75 4.63 4.23 1dn0A1 ASP 168 HB2 -0.12 0.17 0.12 -0.04 2.71 2.84 1dn0A1 ASP 168 HB3 -0.14 -0.25 0.14 -0.04 2.70 2.41 1dn0A1 SER 169 H -0.06 0.13 0.19 -0.55 8.46 8.18 1dn0A1 SER 169 HA -0.06 0.16 0.33 -0.75 4.49 4.16 1dn0A1 SER 169 HB2 -0.02 0.04 0.07 -0.04 3.95 3.99 1dn0A1 SER 169 HB3 -0.03 0.05 0.14 -0.04 3.93 4.05 1dn0A1 LYS 170 H -0.06 -0.09 -0.23 -0.55 8.42 7.48 1dn0A1 LYS 170 HA -0.05 0.26 0.92 -0.75 4.32 4.70 1dn0A1 LYS 170 HB2 -0.04 -0.09 0.10 -0.04 1.87 1.80 1dn0A1 LYS 170 HB3 -0.04 0.06 0.01 -0.04 1.79 1.77 1dn0A1 LYS 170 HG2 -0.03 0.08 -0.03 -0.04 1.46 1.44 1dn0A1 LYS 170 HG3 -0.03 -0.08 -0.15 -0.04 1.46 1.16 1dn0A1 LYS 170 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 1dn0A1 LYS 170 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 1dn0A1 LYS 170 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.89 1dn0A1 LYS 170 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 1dn0A1 ASP 171 H -0.08 -0.06 -0.02 -0.55 8.40 7.70 1dn0A1 ASP 171 HA -0.08 0.35 0.90 -0.75 4.63 5.05 1dn0A1 ASP 171 HB2 -0.05 0.09 0.10 -0.04 2.71 2.80 1dn0A1 ASP 171 HB3 -0.05 -0.04 -0.02 -0.04 2.70 2.55 1dn0A1 SER 172 H -0.15 0.37 -0.22 -0.55 8.46 7.92 1dn0A1 SER 172 HA -0.23 0.15 0.24 -0.75 4.49 3.90 1dn0A1 SER 172 HB2 -0.26 0.15 -0.11 -0.04 3.95 3.69 1dn0A1 SER 172 HB3 -0.33 0.00 0.10 -0.04 3.93 3.66 1dn0A1 THR 173 H -0.16 -0.12 -0.34 -0.55 8.28 7.12 1dn0A1 THR 173 HA -0.07 0.36 0.90 -0.75 4.39 4.83 1dn0A1 THR 173 HB -0.08 0.03 -0.17 -0.04 4.32 4.06 1dn0A1 THR 173 HG23 -0.00 0.07 -0.25 -0.04 1.22 0.99 1dn0A1 TYR 174 H -0.29 0.63 0.26 -0.55 8.29 8.34 1dn0A1 TYR 174 HA -0.19 0.22 0.84 -0.75 4.56 4.68 1dn0A1 TYR 174 HB2 -1.04 0.05 -0.05 -0.04 3.06 1.98 1dn0A1 TYR 174 HB3 -0.34 0.02 0.02 -0.04 2.98 2.63 1dn0A1 TYR 174 HD2 -0.07 0.23 -0.12 -0.04 7.15 7.16 1dn0A1 TYR 174 HE2 0.11 -0.05 -0.03 -0.04 6.85 6.85 1dn0A1 SER 175 H 0.02 0.31 0.30 -0.55 8.46 8.55 1dn0A1 SER 175 HA 0.17 0.29 0.86 -0.75 4.49 5.05 1dn0A1 SER 175 HB2 0.05 -0.03 0.10 -0.04 3.95 4.03 1dn0A1 SER 175 HB3 0.12 0.08 0.19 -0.04 3.93 4.28 1dn0A1 LEU 176 H 0.34 0.60 0.40 -0.55 8.37 9.16 1dn0A1 LEU 176 HA 0.17 0.21 1.10 -0.75 4.35 5.08 1dn0A1 LEU 176 HB2 0.31 0.03 -0.08 -0.04 1.64 1.86 1dn0A1 LEU 176 HB3 0.36 -0.02 -0.01 -0.04 1.64 1.93 1dn0A1 LEU 176 HG 0.13 0.04 -0.10 -0.04 1.64 1.67 1dn0A1 LEU 176 HD13 0.08 -0.00 -0.11 -0.04 0.93 0.86 1dn0A1 LEU 176 HD23 0.09 -0.00 -0.68 -0.04 0.89 0.26 1dn0A1 SER 177 H 0.12 0.68 0.42 -0.55 8.46 9.15 1dn0A1 SER 177 HA 0.16 0.30 1.17 -0.75 4.49 5.37 1dn0A1 SER 177 HB2 0.10 -0.01 0.01 -0.04 3.95 4.01 1dn0A1 SER 177 HB3 0.09 -0.00 0.12 -0.04 3.93 4.09 1dn0A1 SER 178 H 0.23 0.72 0.43 -0.55 8.46 9.29 1dn0A1 SER 178 HA 0.20 0.28 1.24 -0.75 4.49 5.46 1dn0A1 SER 178 HB2 0.19 -0.01 -0.08 -0.04 3.95 4.01 1dn0A1 SER 178 HB3 0.31 -0.02 0.06 -0.04 3.93 4.24 1dn0A1 THR 179 H 0.18 0.62 0.37 -0.55 8.28 8.90 1dn0A1 THR 179 HA 0.08 0.37 1.19 -0.75 4.39 5.27 1dn0A1 THR 179 HB 0.03 -0.01 0.12 -0.04 4.32 4.41 1dn0A1 THR 179 HG23 -0.05 -0.01 -0.26 -0.04 1.22 0.86 1dn0A1 LEU 180 H -0.60 0.79 0.37 -0.55 8.37 8.39 1dn0A1 LEU 180 HA -0.45 0.23 0.90 -0.75 4.35 4.28 1dn0A1 LEU 180 HB2 -2.55 -0.04 -0.01 -0.04 1.64 -1.00 1dn0A1 LEU 180 HB3 -1.60 -0.01 0.17 -0.04 1.64 0.16 1dn0A1 LEU 180 HG -0.33 -0.01 -0.28 -0.04 1.64 0.98 1dn0A1 LEU 180 HD13 -0.22 0.06 -0.09 -0.04 0.93 0.63 1dn0A1 LEU 180 HD23 -0.12 -0.02 -0.13 -0.04 0.89 0.59 1dn0A1 THR 181 H -0.16 0.68 0.34 -0.55 8.28 8.59 1dn0A1 THR 181 HA -0.14 0.32 1.35 -0.75 4.39 5.17 1dn0A1 THR 181 HB -0.06 0.01 0.15 -0.04 4.32 4.38 1dn0A1 THR 181 HG23 -0.05 -0.02 -0.30 -0.04 1.22 0.81 1dn0A1 LEU 182 H -0.08 0.55 0.33 -0.55 8.37 8.63 1dn0A1 LEU 182 HA 0.00 0.18 1.01 -0.75 4.35 4.79 1dn0A1 LEU 182 HB2 0.11 0.05 0.01 -0.04 1.64 1.76 1dn0A1 LEU 182 HB3 0.10 -0.11 0.06 -0.04 1.64 1.65 1dn0A1 LEU 182 HG -0.02 -0.09 -0.43 -0.04 1.64 1.06 1dn0A1 LEU 182 HD13 0.23 0.00 -0.15 -0.04 0.93 0.97 1dn0A1 LEU 182 HD23 0.05 0.02 -0.14 -0.04 0.89 0.77 1dn0A1 SER 183 H 0.03 0.08 0.19 -0.55 8.46 8.22 1dn0A1 SER 183 HA 0.01 0.27 0.58 -0.75 4.49 4.59 1dn0A1 SER 183 HB2 0.02 0.08 0.22 -0.04 3.95 4.23 1dn0A1 SER 183 HB3 0.02 0.09 0.20 -0.04 3.93 4.21 1dn0A1 LYS 184 H 0.02 0.44 0.13 -0.55 8.42 8.45 1dn0A1 LYS 184 HA 0.07 0.08 0.24 -0.75 4.32 3.96 1dn0A1 LYS 184 HB2 0.01 0.05 -0.10 -0.04 1.87 1.79 1dn0A1 LYS 184 HB3 0.03 -0.03 0.10 -0.04 1.79 1.84 1dn0A1 LYS 184 HG2 0.07 -0.05 -0.22 -0.04 1.46 1.22 1dn0A1 LYS 184 HG3 0.05 0.02 -0.03 -0.04 1.46 1.45 1dn0A1 LYS 184 HD2 0.01 0.17 0.05 -0.04 1.69 1.88 1dn0A1 LYS 184 HD3 0.02 -0.07 -0.03 -0.04 1.68 1.56 1dn0A1 LYS 184 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.94 1dn0A1 LYS 184 HE3 0.03 -0.05 -0.06 -0.04 2.99 2.88 1dn0A1 ALA 185 H 0.04 0.07 -0.08 -0.55 8.40 7.88 1dn0A1 ALA 185 HA 0.04 0.11 0.30 -0.75 4.34 4.04 1dn0A1 ALA 185 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 1dn0A1 ASP 186 H 0.07 0.04 -0.14 -0.55 8.40 7.83 1dn0A1 ASP 186 HA 0.08 0.07 0.27 -0.75 4.63 4.29 1dn0A1 ASP 186 HB2 0.13 -0.03 0.04 -0.04 2.71 2.80 1dn0A1 ASP 186 HB3 0.18 0.07 -0.06 -0.04 2.70 2.86 1dn0A1 TYR 187 H 0.22 0.38 -0.38 -0.55 8.29 7.95 1dn0A1 TYR 187 HA 0.20 -0.05 0.22 -0.75 4.56 4.18 1dn0A1 TYR 187 HB2 -0.01 0.01 -0.00 -0.04 3.06 3.02 1dn0A1 TYR 187 HB3 0.01 0.15 0.01 -0.04 2.98 3.11 1dn0A1 TYR 187 HD2 -0.14 0.01 -0.12 -0.04 7.15 6.86 1dn0A1 TYR 187 HE2 -0.48 -0.04 -0.05 -0.04 6.85 6.24 1dn0A1 GLU 188 H 0.12 0.51 -0.47 -0.55 8.60 8.21 1dn0A1 GLU 188 HA -0.02 -0.01 0.53 -0.75 4.29 4.04 1dn0A1 GLU 188 HB2 0.04 0.19 0.21 -0.04 2.09 2.48 1dn0A1 GLU 188 HB3 0.02 -0.12 0.06 -0.04 1.99 1.91 1dn0A1 GLU 188 HG2 0.14 -0.10 -0.03 -0.04 2.34 2.31 1dn0A1 GLU 188 HG3 0.12 0.67 0.02 -0.04 2.34 3.11 1dn0A1 LYS 189 H -0.01 0.29 -0.07 -0.55 8.42 8.08 1dn0A1 LYS 189 HA -0.14 0.03 0.38 -0.75 4.32 3.83 1dn0A1 LYS 189 HB2 -0.25 0.03 0.14 -0.04 1.87 1.75 1dn0A1 LYS 189 HB3 -0.33 -0.06 0.21 -0.04 1.79 1.56 1dn0A1 LYS 189 HG2 -0.07 -0.01 -0.03 -0.04 1.46 1.31 1dn0A1 LYS 189 HG3 -0.03 0.10 -0.10 -0.04 1.46 1.39 1dn0A1 LYS 189 HD2 -0.07 0.00 0.01 -0.04 1.69 1.58 1dn0A1 LYS 189 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.53 1dn0A1 LYS 189 HE2 0.01 -0.09 -0.10 -0.04 2.99 2.77 1dn0A1 LYS 189 HE3 -0.02 0.04 0.00 -0.04 2.99 2.97 1dn0A1 HIS 190 H -0.04 0.60 -0.39 -0.55 8.41 8.04 1dn0A1 HIS 190 HA -0.07 0.03 0.57 -0.75 4.63 4.40 1dn0A1 HIS 190 HB2 -0.05 0.07 -0.27 -0.04 3.26 2.97 1dn0A1 HIS 190 HB3 -0.23 -0.24 -0.04 -0.04 3.20 2.65 1dn0A1 HIS 190 HD2 0.03 0.07 -0.28 -0.04 6.97 6.75 1dn0A1 HIS 190 HE1 -0.03 -0.05 0.03 -0.04 7.75 7.65 1dn0A1 LYS 191 H -0.05 -0.01 0.17 -0.55 8.42 7.97 1dn0A1 LYS 191 HA 0.02 0.35 1.39 -0.75 4.32 5.34 1dn0A1 LYS 191 HB2 -0.00 0.12 -0.02 -0.04 1.87 1.93 1dn0A1 LYS 191 HB3 -0.03 -0.02 0.04 -0.04 1.79 1.74 1dn0A1 LYS 191 HG2 -0.05 -0.05 -0.19 -0.04 1.46 1.14 1dn0A1 LYS 191 HG3 -0.01 -0.12 -0.25 -0.04 1.46 1.03 1dn0A1 LYS 191 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.58 1dn0A1 LYS 191 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 1dn0A1 LYS 191 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1dn0A1 LYS 191 HE3 -0.00 0.05 -0.03 -0.04 2.99 2.96 1dn0A1 VAL 192 H -0.20 0.02 0.22 -0.55 8.24 7.73 1dn0A1 VAL 192 HA -0.17 0.26 0.99 -0.75 4.13 4.46 1dn0A1 VAL 192 HB -0.14 -0.12 0.21 -0.04 2.12 2.03 1dn0A1 VAL 192 HG13 -0.12 0.01 -0.21 -0.04 0.97 0.61 1dn0A1 VAL 192 HG23 -0.06 0.02 -0.04 -0.04 0.95 0.83 1dn0A1 TYR 193 H -0.36 0.64 0.39 -0.55 8.29 8.41 1dn0A1 TYR 193 HA -0.08 0.21 1.15 -0.75 4.56 5.09 1dn0A1 TYR 193 HB2 -1.48 0.02 0.15 -0.04 3.06 1.71 1dn0A1 TYR 193 HB3 -0.02 0.00 -0.03 -0.04 2.98 2.89 1dn0A1 TYR 193 HD2 -0.16 0.02 -0.11 -0.04 7.15 6.86 1dn0A1 TYR 193 HE2 -0.15 0.09 -0.17 -0.04 6.85 6.57 1dn0A1 ALA 194 H 0.16 0.78 0.41 -0.55 8.40 9.20 1dn0A1 ALA 194 HA 0.07 0.26 1.26 -0.75 4.34 5.18 1dn0A1 ALA 194 HB3 -0.04 -0.02 -0.18 -0.04 1.41 1.12 1dn0A1 CYS 195 H -0.12 0.64 0.26 -0.55 8.50 8.72 1dn0A1 CYS 195 HA -0.82 0.23 0.86 -0.75 4.58 4.10 1dn0A1 CYS 195 HB2 -1.09 -0.03 -0.05 -0.04 2.97 1.76 1dn0A1 CYS 195 HB3 -0.30 0.09 0.23 -0.04 2.97 2.95 1dn0A1 GLU 196 H -0.28 0.91 0.32 -0.55 8.60 8.99 1dn0A1 GLU 196 HA -0.14 0.28 0.93 -0.75 4.29 4.60 1dn0A1 GLU 196 HB2 -0.10 -0.06 -0.06 -0.04 2.09 1.82 1dn0A1 GLU 196 HB3 -0.12 -0.06 0.10 -0.04 1.99 1.87 1dn0A1 GLU 196 HG2 -0.09 0.02 -0.42 -0.04 2.34 1.81 1dn0A1 GLU 196 HG3 -0.08 0.05 -0.18 -0.04 2.34 2.09 1dn0A1 VAL 197 H -0.13 0.78 0.32 -0.55 8.24 8.66 1dn0A1 VAL 197 HA -0.14 0.32 1.05 -0.75 4.13 4.61 1dn0A1 VAL 197 HB -0.14 -0.00 0.08 -0.04 2.12 2.02 1dn0A1 VAL 197 HG13 -0.17 -0.02 -0.27 -0.04 0.97 0.48 1dn0A1 VAL 197 HG23 -0.18 -0.01 -0.23 -0.04 0.95 0.49 1dn0A1 THR 198 H -0.09 0.70 0.36 -0.55 8.28 8.70 1dn0A1 THR 198 HA -0.05 0.19 1.12 -0.75 4.39 4.90 1dn0A1 THR 198 HB -0.04 0.05 0.06 -0.04 4.32 4.35 1dn0A1 THR 198 HG23 -0.06 0.03 -0.15 -0.04 1.22 1.00 1dn0A1 HIS 199 H 0.02 0.34 0.16 -0.55 8.41 8.39 1dn0A1 HIS 199 HA -0.10 0.19 0.68 -0.75 4.63 4.65 1dn0A1 HIS 199 HB2 -0.22 0.08 -0.17 -0.04 3.26 2.92 1dn0A1 HIS 199 HB3 -0.10 -0.04 -0.00 -0.04 3.20 3.01 1dn0A1 HIS 199 HD2 -0.15 0.22 -0.01 -0.04 6.97 6.98 1dn0A1 HIS 199 HE1 0.10 0.27 -0.21 -0.04 7.75 7.87 1dn0A1 GLN 200 H -0.69 0.27 0.11 -0.55 8.47 7.62 1dn0A1 GLN 200 HA -0.10 0.17 0.21 -0.75 4.36 3.88 1dn0A1 GLN 200 HB2 -0.11 0.03 0.13 -0.04 2.15 2.15 1dn0A1 GLN 200 HB3 -0.23 -0.01 0.12 -0.04 2.02 1.86 1dn0A1 GLN 200 HG2 -0.37 0.03 0.03 -0.04 2.40 2.05 1dn0A1 GLN 200 HG3 -0.11 0.05 -0.39 -0.04 2.39 1.90 1dn0A1 GLN 200 HE21 -0.05 -0.01 0.02 -0.04 6.97 6.89 1dn0A1 GLN 200 HE22 -0.13 -0.02 0.03 -0.04 7.69 7.53 1dn0A1 GLY 201 H 0.36 0.06 -0.50 -0.55 8.43 7.80 1dn0A1 GLY 201 HA2 0.09 0.14 0.52 -0.51 4.01 4.24 1dn0A1 GLY 201 HA3 0.23 -0.03 0.12 -0.51 4.01 3.82 1dn0A1 LEU 202 H 0.08 0.52 -0.29 -0.55 8.37 8.13 1dn0A1 LEU 202 HA 0.02 0.07 0.82 -0.75 4.35 4.51 1dn0A1 LEU 202 HB2 0.03 0.13 0.20 -0.04 1.64 1.96 1dn0A1 LEU 202 HB3 -0.01 0.09 -0.04 -0.04 1.64 1.64 1dn0A1 LEU 202 HG 0.05 -0.12 -0.07 -0.04 1.64 1.47 1dn0A1 LEU 202 HD13 -0.05 0.01 0.01 -0.04 0.93 0.86 1dn0A1 LEU 202 HD23 -0.00 0.06 -0.08 -0.04 0.89 0.82 1dn0A1 SER 203 H 0.00 0.14 0.15 -0.55 8.46 8.20 1dn0A1 SER 203 HA -0.01 0.11 0.44 -0.75 4.49 4.28 1dn0A1 SER 203 HB2 -0.01 -0.01 0.04 -0.04 3.95 3.93 1dn0A1 SER 203 HB3 -0.00 0.02 0.09 -0.04 3.93 3.99 1dn0A1 SER 204 H -0.02 0.17 -0.08 -0.55 8.46 8.00 1dn0A1 SER 204 HA -0.02 0.16 0.60 -0.75 4.49 4.47 1dn0A1 SER 204 HB2 -0.02 0.01 -0.19 -0.04 3.95 3.71 1dn0A1 SER 204 HB3 -0.02 -0.05 -0.04 -0.04 3.93 3.78 1dn0A1 PRO 205 HA -0.05 0.09 0.50 -0.51 4.44 4.47 1dn0A1 PRO 205 HB2 -0.05 -0.02 -0.07 -0.04 2.28 2.10 1dn0A1 PRO 205 HB3 -0.06 0.03 -0.10 -0.04 2.02 1.85 1dn0A1 PRO 205 HG2 -0.04 0.01 0.01 -0.04 2.03 1.98 1dn0A1 PRO 205 HG3 -0.04 0.02 0.04 -0.04 2.03 2.01 1dn0A1 PRO 205 HD2 -0.03 0.09 0.10 -0.04 3.68 3.80 1dn0A1 PRO 205 HD3 -0.03 0.14 0.18 -0.04 3.65 3.90 1dn0A1 VAL 206 H -0.07 0.37 0.37 -0.55 8.24 8.37 1dn0A1 VAL 206 HA -0.06 0.15 0.79 -0.75 4.13 4.25 1dn0A1 VAL 206 HB -0.09 0.00 0.17 -0.04 2.12 2.15 1dn0A1 VAL 206 HG13 -0.11 -0.03 -0.20 -0.04 0.97 0.59 1dn0A1 VAL 206 HG23 -0.06 0.02 0.07 -0.04 0.95 0.94 1dn0A1 THR 207 H -0.07 0.24 0.18 -0.55 8.28 8.08 1dn0A1 THR 207 HA -0.11 0.37 1.10 -0.75 4.39 5.00 1dn0A1 THR 207 HB -0.06 -0.01 0.03 -0.04 4.32 4.25 1dn0A1 THR 207 HG23 -0.06 -0.03 -0.36 -0.04 1.22 0.73 1dn0A1 LYS 208 H -0.11 0.55 0.21 -0.55 8.42 8.52 1dn0A1 LYS 208 HA -0.04 0.15 0.88 -0.75 4.32 4.56 1dn0A1 LYS 208 HB2 -0.08 -0.02 0.09 -0.04 1.87 1.82 1dn0A1 LYS 208 HB3 -0.04 0.00 0.06 -0.04 1.79 1.78 1dn0A1 LYS 208 HG2 -0.12 -0.09 -0.35 -0.04 1.46 0.86 1dn0A1 LYS 208 HG3 -0.17 0.03 -0.25 -0.04 1.46 1.04 1dn0A1 LYS 208 HD2 -0.10 -0.03 0.10 -0.04 1.69 1.62 1dn0A1 LYS 208 HD3 -0.09 0.08 0.09 -0.04 1.68 1.73 1dn0A1 LYS 208 HE2 -0.30 0.37 0.15 -0.04 2.99 3.16 1dn0A1 LYS 208 HE3 -0.16 -0.04 0.09 -0.04 2.99 2.84 1dn0A1 SER 209 H 0.03 0.24 0.16 -0.55 8.46 8.34 1dn0A1 SER 209 HA 0.12 0.29 0.99 -0.75 4.49 5.14 1dn0A1 SER 209 HB2 -0.04 -0.05 0.06 -0.04 3.95 3.87 1dn0A1 SER 209 HB3 -0.02 -0.11 -0.07 -0.04 3.93 3.69 1dn0A1 PHE 210 H -0.18 0.47 0.39 -0.55 8.34 8.47 1dn0A1 PHE 210 HA 0.06 0.12 0.65 -0.75 4.62 4.70 1dn0A1 PHE 210 HB2 0.08 -0.00 0.04 -0.04 3.15 3.23 1dn0A1 PHE 210 HB3 0.08 0.11 -0.33 -0.04 3.06 2.88 1dn0A1 PHE 210 HD2 0.16 0.05 -0.41 -0.04 7.28 7.04 1dn0A1 PHE 210 HE2 0.22 -0.01 -0.16 -0.04 7.38 7.38 1dn0A1 PHE 210 HZ -0.00 0.03 -0.05 -0.04 7.32 7.26 1dn0A1 ASN 211 H 0.23 0.17 0.15 -0.55 8.53 8.53 1dn0A1 ASN 211 HA -0.00 0.30 1.16 -0.75 4.76 5.46 1dn0A1 ASN 211 HB2 0.09 -0.03 0.14 -0.04 2.88 3.04 1dn0A1 ASN 211 HB3 0.07 0.13 0.01 -0.04 2.79 2.95 1dn0A1 ASN 211 HD21 0.01 0.00 -0.05 -0.04 7.03 6.95 1dn0A1 ASN 211 HD22 0.04 0.01 -0.01 -0.04 7.74 7.74 1dn0A1 ARG 212 H 0.11 0.69 0.38 -0.55 8.46 9.09 1dn0A1 ARG 212 HA 0.44 -0.08 0.40 -0.75 4.34 4.35 1dn0A1 ARG 212 HB2 0.09 0.06 0.22 -0.04 1.90 2.23 1dn0A1 ARG 212 HB3 0.07 0.02 0.31 -0.04 1.80 2.16 1dn0A1 ARG 212 HG2 0.07 -0.04 -0.16 -0.04 1.67 1.50 1dn0A1 ARG 212 HG3 0.18 -0.13 0.05 -0.04 1.67 1.73 1dn0A1 ARG 212 HD2 -0.14 -0.10 -0.03 -0.04 3.22 2.91 1dn0A1 ARG 212 HD3 -0.71 0.07 0.08 -0.04 3.22 2.63 1dn0A1 GLY 213 H 0.23 0.09 0.21 -0.55 8.43 8.42 1dn0A1 GLY 213 HA2 0.11 -0.02 0.39 -0.51 4.01 3.98 1dn0A1 GLY 213 HA3 0.10 0.18 0.56 -0.51 4.01 4.34 1dn0A1 GLU 214 H 0.18 0.68 -0.42 -0.55 8.60 8.49 1dn0A1 GLU 214 HA 0.07 0.18 0.74 -0.75 4.29 4.54 1dn0A1 GLU 214 HB2 0.15 0.14 0.16 -0.04 2.09 2.50 1dn0A1 GLU 214 HB3 0.10 -0.04 0.06 -0.04 1.99 2.07 1dn0A1 GLU 214 HG2 0.06 0.02 0.02 -0.04 2.34 2.40 1dn0A1 GLU 214 HG3 0.08 0.07 -0.09 -0.04 2.34 2.36 1dn0A1 CYS 215 H 0.12 0.03 -0.19 -0.55 8.50 7.92 1dn0A1 CYS 215 HA 0.04 0.18 0.43 -0.75 4.58 4.48 1dn0A1 CYS 215 HB2 -0.10 -0.04 0.04 -0.04 2.97 2.83 1dn0A1 CYS 215 HB3 -0.08 0.04 0.06 -0.04 2.97 2.95