============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 2 1.000 30.482 49.189 42.447 -99.200 -91.000 PHE 6 1.000 30.965 38.037 40.777 -99.200 -91.000 HIS 16 0.900 24.190 52.398 30.899 -99.200 -91.000 TRP 23 1.040 37.148 41.142 25.651 -99.200 -91.000 TRP6 23 1.020 36.147 39.041 26.060 -99.200 -91.000 PHE 44 1.000 23.736 30.650 36.228 -99.200 -91.000 HIS 57 0.900 23.211 48.897 24.185 -99.200 -91.000 TYR 61 0.840 28.728 44.974 26.729 -99.200 -91.000 HIS 78 0.900 32.135 23.417 32.339 -99.200 -91.000 PHE 82 1.000 26.256 24.430 30.566 -99.200 -91.000 PHE 90 1.000 21.041 29.477 30.783 -99.200 -91.000 PHE 93 1.000 17.543 36.128 29.358 -99.200 -91.000 HIS 99 0.900 16.098 44.289 25.793 -99.200 -91.000 TRP 113 1.040 27.530 27.230 26.606 -99.200 -91.000 TRP6 113 1.020 26.023 28.676 27.742 -99.200 -91.000 TYR 115 0.840 26.661 21.012 17.307 -99.200 -91.000 PHE 117 1.000 29.968 21.773 28.493 -99.200 -91.000 TYR 123 0.840 28.225 19.099 32.436 -99.200 -91.000 HIS 138 0.900 12.524 30.342 19.804 -99.200 -91.000 PHE 140 1.000 18.914 26.996 18.537 -99.200 -91.000 PHE 147 1.000 33.365 25.664 26.437 -99.200 -91.000 TRP 155 1.040 53.423 31.911 21.009 -99.200 -91.000 TRP6 155 1.020 54.218 34.132 20.834 -99.200 -91.000 HIS 162 0.900 50.875 27.490 9.191 -99.200 -91.000 PHE 168 1.000 60.527 31.687 8.700 -99.200 -91.000 PHE 170 1.000 71.665 32.245 9.586 -99.200 -91.000 HIS 175 0.900 59.433 38.786 12.246 -99.200 -91.000 HIS 176 0.900 57.190 32.308 17.335 -99.200 -91.000 PHE 184 1.000 51.928 32.963 10.316 -99.200 -91.000 TYR 198 0.840 44.344 34.566 22.563 -99.200 -91.000 PHE 211 1.000 43.885 42.915 9.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dvpA1 MET 1 HA -0.04 -0.02 0.10 -0.75 4.52 3.80 1dvpA1 MET 1 HB2 -0.01 -0.08 0.00 -0.04 2.15 2.02 1dvpA1 MET 1 HB3 0.02 -0.03 -0.12 -0.04 2.03 1.86 1dvpA1 MET 1 HG2 -0.01 -0.10 -0.02 -0.04 2.63 2.46 1dvpA1 MET 1 HG3 0.02 0.22 -0.11 -0.04 2.56 2.65 1dvpA1 MET 1 HE3 -0.12 -0.02 0.03 -0.04 2.10 1.94 1dvpA1 PHE 2 HA -0.01 -0.06 0.28 -0.75 4.62 4.08 1dvpA1 PHE 2 HB2 -0.01 0.01 0.08 -0.04 3.15 3.19 1dvpA1 PHE 2 HB3 -0.01 0.01 -0.12 -0.04 3.06 2.91 1dvpA1 PHE 2 HD2 -0.02 -0.01 -0.05 -0.04 7.28 7.16 1dvpA1 PHE 2 HE2 -0.03 0.02 -0.04 -0.04 7.38 7.29 1dvpA1 PHE 2 HZ -0.03 0.01 -0.01 -0.04 7.32 7.25 1dvpA1 ARG 3 H 0.17 -0.11 0.24 -0.55 8.46 8.20 1dvpA1 ARG 3 HA 0.08 0.19 0.95 -0.75 4.34 4.81 1dvpA1 ARG 3 HB2 0.07 0.26 0.18 -0.04 1.90 2.37 1dvpA1 ARG 3 HB3 0.06 -0.18 0.12 -0.04 1.80 1.75 1dvpA1 ARG 3 HG2 0.05 0.10 -0.07 -0.04 1.67 1.71 1dvpA1 ARG 3 HG3 0.04 -0.04 0.01 -0.04 1.67 1.63 1dvpA1 ARG 3 HD2 0.03 -0.06 -0.01 -0.04 3.22 3.14 1dvpA1 ARG 3 HD3 0.04 -0.07 -0.04 -0.04 3.22 3.12 1dvpA1 SER 4 H 0.09 0.10 0.18 -0.55 8.46 8.29 1dvpA1 SER 4 HA 0.05 0.19 0.63 -0.75 4.49 4.61 1dvpA1 SER 4 HB2 0.10 0.05 0.13 -0.04 3.95 4.18 1dvpA1 SER 4 HB3 0.09 0.11 0.14 -0.04 3.93 4.24 1dvpA1 SER 5 H 0.04 0.24 0.18 -0.55 8.46 8.37 1dvpA1 SER 5 HA -0.06 0.12 0.37 -0.75 4.49 4.16 1dvpA1 SER 5 HB2 0.00 0.09 0.12 -0.04 3.95 4.12 1dvpA1 SER 5 HB3 0.03 -0.03 0.12 -0.04 3.93 4.01 1dvpA1 PHE 6 H 0.17 0.11 -0.21 -0.55 8.34 7.86 1dvpA1 PHE 6 HA -0.03 0.10 0.33 -0.75 4.62 4.26 1dvpA1 PHE 6 HB2 -0.01 0.06 -0.00 -0.04 3.15 3.15 1dvpA1 PHE 6 HB3 -0.00 -0.05 0.00 -0.04 3.06 2.97 1dvpA1 PHE 6 HD2 0.00 -0.01 -0.09 -0.04 7.28 7.14 1dvpA1 PHE 6 HE2 0.02 0.04 -0.09 -0.04 7.38 7.31 1dvpA1 PHE 6 HZ 0.03 0.13 -0.03 -0.04 7.32 7.41 1dvpA1 CYS 7 H 0.06 0.12 -0.25 -0.55 8.50 7.88 1dvpA1 CYS 7 HA -0.41 0.05 0.37 -0.75 4.58 3.84 1dvpA1 CYS 7 HB2 0.07 0.04 0.14 -0.04 2.97 3.17 1dvpA1 CYS 7 HB3 0.08 0.06 -0.00 -0.04 2.97 3.06 1dvpA1 LYS 8 H -0.22 0.40 -0.26 -0.55 8.42 7.78 1dvpA1 LYS 8 HA -0.93 0.05 0.41 -0.75 4.32 3.09 1dvpA1 LYS 8 HB2 -0.84 0.02 0.01 -0.04 1.87 1.02 1dvpA1 LYS 8 HB3 -0.35 0.10 0.10 -0.04 1.79 1.60 1dvpA1 LYS 8 HG2 -0.33 -0.00 -0.09 -0.04 1.46 1.00 1dvpA1 LYS 8 HG3 -0.50 -0.07 -0.12 -0.04 1.46 0.74 1dvpA1 LYS 8 HD2 -2.19 0.00 0.01 -0.04 1.69 -0.53 1dvpA1 LYS 8 HD3 -0.45 0.03 -0.03 -0.04 1.68 1.19 1dvpA1 LYS 8 HE2 -0.22 -0.03 -0.00 -0.04 2.99 2.69 1dvpA1 LYS 8 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 1dvpA1 ASN 9 H -0.24 0.50 -0.16 -0.55 8.53 8.08 1dvpA1 ASN 9 HA -0.18 0.01 0.51 -0.75 4.76 4.34 1dvpA1 ASN 9 HB2 -0.15 0.10 0.12 -0.04 2.88 2.91 1dvpA1 ASN 9 HB3 -0.10 0.02 0.05 -0.04 2.79 2.72 1dvpA1 ASN 9 HD21 -0.02 -0.05 -0.14 -0.04 7.03 6.78 1dvpA1 ASN 9 HD22 0.01 -0.04 -0.21 -0.04 7.74 7.45 1dvpA1 LEU 10 H -0.42 0.54 -0.12 -0.55 8.37 7.82 1dvpA1 LEU 10 HA -0.20 0.02 0.36 -0.75 4.35 3.77 1dvpA1 LEU 10 HB2 -0.73 -0.00 0.01 -0.04 1.64 0.87 1dvpA1 LEU 10 HB3 -0.37 0.05 0.06 -0.04 1.64 1.35 1dvpA1 LEU 10 HG -0.09 0.02 -0.19 -0.04 1.64 1.33 1dvpA1 LEU 10 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.78 1dvpA1 LEU 10 HD23 -0.09 0.01 -0.23 -0.04 0.89 0.55 1dvpA1 GLU 11 H -0.14 0.61 -0.12 -0.55 8.60 8.40 1dvpA1 GLU 11 HA 0.02 0.02 0.34 -0.75 4.29 3.91 1dvpA1 GLU 11 HB2 -0.01 0.10 0.17 -0.04 2.09 2.30 1dvpA1 GLU 11 HB3 0.20 -0.05 -0.04 -0.04 1.99 2.06 1dvpA1 GLU 11 HG2 0.16 0.13 0.06 -0.04 2.34 2.65 1dvpA1 GLU 11 HG3 0.96 -0.03 -0.02 -0.04 2.34 3.21 1dvpA1 ASN 12 H -0.14 0.56 -0.18 -0.55 8.53 8.22 1dvpA1 ASN 12 HA -0.07 -0.03 0.39 -0.75 4.76 4.29 1dvpA1 ASN 12 HB2 -0.14 0.12 0.23 -0.04 2.88 3.04 1dvpA1 ASN 12 HB3 -0.12 -0.09 -0.00 -0.04 2.79 2.54 1dvpA1 ASN 12 HD21 -0.13 -0.04 -0.03 -0.04 7.03 6.79 1dvpA1 ASN 12 HD22 -0.13 -0.06 -0.01 -0.04 7.74 7.50 1dvpA1 ALA 13 H -0.15 0.66 -0.10 -0.55 8.40 8.26 1dvpA1 ALA 13 HA -0.28 -0.07 0.46 -0.75 4.34 3.71 1dvpA1 ALA 13 HB3 -0.18 -0.03 0.02 -0.04 1.41 1.18 1dvpA1 THR 14 H -0.08 0.56 -0.31 -0.55 8.28 7.90 1dvpA1 THR 14 HA 0.03 0.18 0.96 -0.75 4.39 4.81 1dvpA1 THR 14 HB 0.09 -0.02 0.18 -0.04 4.32 4.53 1dvpA1 THR 14 HG23 0.02 -0.03 -0.16 -0.04 1.22 1.00 1dvpA1 SER 15 H -0.07 0.35 -0.25 -0.55 8.46 7.94 1dvpA1 SER 15 HA 0.07 -0.03 0.51 -0.75 4.49 4.28 1dvpA1 SER 15 HB2 -0.04 0.15 0.16 -0.04 3.95 4.19 1dvpA1 SER 15 HB3 -0.10 0.11 0.19 -0.04 3.93 4.10 1dvpA1 HIS 16 H 0.25 0.13 0.22 -0.55 8.41 8.45 1dvpA1 HIS 16 HA 0.16 0.10 0.29 -0.75 4.63 4.43 1dvpA1 HIS 16 HB2 0.10 -0.01 0.14 -0.04 3.26 3.45 1dvpA1 HIS 16 HB3 0.08 -0.05 0.17 -0.04 3.20 3.36 1dvpA1 HIS 16 HD2 0.02 0.02 -0.12 -0.04 6.97 6.85 1dvpA1 HIS 16 HE1 0.02 0.02 0.01 -0.04 7.75 7.76 1dvpA1 LEU 17 H -0.43 -0.03 -0.49 -0.55 8.37 6.87 1dvpA1 LEU 17 HA -0.21 0.10 0.41 -0.75 4.35 3.89 1dvpA1 LEU 17 HB2 -0.19 0.00 -0.02 -0.04 1.64 1.39 1dvpA1 LEU 17 HB3 -0.14 0.00 0.02 -0.04 1.64 1.48 1dvpA1 LEU 17 HG -0.77 -0.10 -0.01 -0.04 1.64 0.72 1dvpA1 LEU 17 HD13 -0.09 0.00 -0.01 -0.04 0.93 0.79 1dvpA1 LEU 17 HD23 -0.13 0.02 -0.05 -0.04 0.89 0.69 1dvpA1 ARG 18 H -0.06 0.33 -0.24 -0.55 8.46 7.93 1dvpA1 ARG 18 HA -0.06 -0.04 0.49 -0.75 4.34 3.97 1dvpA1 ARG 18 HB2 -0.20 0.13 0.01 -0.04 1.90 1.80 1dvpA1 ARG 18 HB3 -0.18 0.18 0.01 -0.04 1.80 1.76 1dvpA1 ARG 18 HG2 -0.13 -0.11 0.03 -0.04 1.67 1.42 1dvpA1 ARG 18 HG3 -0.25 0.09 0.06 -0.04 1.67 1.53 1dvpA1 ARG 18 HD2 -0.09 -0.04 -0.01 -0.04 3.22 3.04 1dvpA1 ARG 18 HD3 -0.12 -0.05 0.00 -0.04 3.22 3.01 1dvpA1 LEU 19 H -0.01 0.07 0.21 -0.55 8.37 8.09 1dvpA1 LEU 19 HA 0.01 0.18 0.68 -0.75 4.35 4.47 1dvpA1 LEU 19 HB2 -0.00 -0.04 0.11 -0.04 1.64 1.67 1dvpA1 LEU 19 HB3 0.00 -0.02 0.11 -0.04 1.64 1.69 1dvpA1 LEU 19 HG -0.03 0.15 -0.06 -0.04 1.64 1.65 1dvpA1 LEU 19 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 1dvpA1 LEU 19 HD23 -0.07 0.02 -0.03 -0.04 0.89 0.77 1dvpA1 GLU 20 H 0.03 0.20 0.04 -0.55 8.60 8.31 1dvpA1 GLU 20 HA 0.13 0.18 0.66 -0.75 4.29 4.51 1dvpA1 GLU 20 HB2 0.10 0.05 0.06 -0.04 2.09 2.26 1dvpA1 GLU 20 HB3 0.06 0.05 -0.11 -0.04 1.99 1.96 1dvpA1 GLU 20 HG2 -0.00 -0.10 0.04 -0.04 2.34 2.23 1dvpA1 GLU 20 HG3 0.05 0.06 -0.08 -0.04 2.34 2.32 1dvpA1 PRO 21 HA -0.60 0.11 0.35 -0.51 4.44 3.79 1dvpA1 PRO 21 HB2 -1.29 -0.06 -0.08 -0.04 2.28 0.81 1dvpA1 PRO 21 HB3 -0.78 0.06 0.02 -0.04 2.02 1.28 1dvpA1 PRO 21 HG2 0.33 0.05 0.04 -0.04 2.03 2.41 1dvpA1 PRO 21 HG3 0.13 0.08 0.05 -0.04 2.03 2.25 1dvpA1 PRO 21 HD2 0.22 0.08 0.13 -0.04 3.68 4.07 1dvpA1 PRO 21 HD3 0.17 0.17 0.20 -0.04 3.65 4.15 1dvpA1 ASP 22 H -0.57 0.26 0.10 -0.55 8.40 7.64 1dvpA1 ASP 22 HA -0.17 0.14 0.73 -0.75 4.63 4.58 1dvpA1 ASP 22 HB2 -0.25 0.13 0.08 -0.04 2.71 2.64 1dvpA1 ASP 22 HB3 -0.31 0.03 0.20 -0.04 2.70 2.57 1dvpA1 TRP 23 H -0.08 0.37 -0.19 -0.55 7.97 7.51 1dvpA1 TRP 23 HA -0.02 0.04 0.35 -0.75 4.62 4.24 1dvpA1 TRP 23 HB2 -0.02 0.01 0.02 -0.04 3.23 3.20 1dvpA1 TRP 23 HB3 -0.00 0.17 -0.09 -0.04 3.23 3.27 1dvpA1 TRP 23 HD1 -0.02 0.08 -0.07 -0.04 7.22 7.17 1dvpA1 TRP 23 HE1 -0.00 0.07 -0.05 -0.04 10.20 10.18 1dvpA1 TRP 23 HE3 0.01 -0.04 -0.02 -0.04 7.59 7.51 1dvpA1 TRP 23 HZ2 0.02 0.05 -0.04 -0.04 7.44 7.42 1dvpA1 TRP 23 HZ3 0.03 0.02 -0.05 -0.04 7.13 7.09 1dvpA1 TRP 23 HH2 0.03 0.04 -0.05 -0.04 7.19 7.17 1dvpA1 PRO 24 HA 0.09 0.11 0.42 -0.51 4.44 4.55 1dvpA1 PRO 24 HB2 0.01 0.01 0.01 -0.04 2.28 2.26 1dvpA1 PRO 24 HB3 0.03 0.06 0.04 -0.04 2.02 2.12 1dvpA1 PRO 24 HG2 0.05 0.07 0.02 -0.04 2.03 2.13 1dvpA1 PRO 24 HG3 0.09 0.07 0.01 -0.04 2.03 2.15 1dvpA1 PRO 24 HD2 0.03 0.05 -0.06 -0.04 3.68 3.66 1dvpA1 PRO 24 HD3 0.21 0.11 0.09 -0.04 3.65 4.01 1dvpA1 SER 25 H -0.05 0.21 -0.29 -0.55 8.46 7.79 1dvpA1 SER 25 HA -0.04 0.04 0.43 -0.75 4.49 4.17 1dvpA1 SER 25 HB2 -0.14 0.13 0.08 -0.04 3.95 3.97 1dvpA1 SER 25 HB3 -0.11 0.07 0.08 -0.04 3.93 3.93 1dvpA1 ILE 26 H -0.08 0.41 -0.14 -0.55 8.25 7.90 1dvpA1 ILE 26 HA -0.03 0.03 0.47 -0.75 4.18 3.90 1dvpA1 ILE 26 HB -0.08 0.05 0.12 -0.04 1.89 1.94 1dvpA1 ILE 26 HG12 -0.20 -0.03 -0.03 -0.04 1.49 1.19 1dvpA1 ILE 26 HG13 -0.29 0.07 0.01 -0.04 1.21 0.96 1dvpA1 ILE 26 HG23 0.06 0.00 -0.13 -0.04 0.93 0.81 1dvpA1 ILE 26 HD13 -0.84 -0.00 -0.17 -0.04 0.88 -0.18 1dvpA1 LEU 27 H 0.13 0.68 -0.09 -0.55 8.37 8.55 1dvpA1 LEU 27 HA 0.13 0.05 0.46 -0.75 4.35 4.24 1dvpA1 LEU 27 HB2 0.11 0.07 0.10 -0.04 1.64 1.88 1dvpA1 LEU 27 HB3 0.10 -0.02 0.02 -0.04 1.64 1.69 1dvpA1 LEU 27 HG 0.33 0.12 0.04 -0.04 1.64 2.10 1dvpA1 LEU 27 HD13 0.13 -0.00 -0.12 -0.04 0.93 0.89 1dvpA1 LEU 27 HD23 0.18 0.01 -0.00 -0.04 0.89 1.04 1dvpA1 LEU 28 H 0.04 0.41 -0.26 -0.55 8.37 8.02 1dvpA1 LEU 28 HA 0.04 0.02 0.44 -0.75 4.35 4.09 1dvpA1 LEU 28 HB2 0.00 0.11 0.20 -0.04 1.64 1.91 1dvpA1 LEU 28 HB3 0.01 -0.08 -0.04 -0.04 1.64 1.49 1dvpA1 LEU 28 HG 0.02 0.14 0.05 -0.04 1.64 1.81 1dvpA1 LEU 28 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.79 1dvpA1 LEU 28 HD23 0.01 -0.02 0.00 -0.04 0.89 0.85 1dvpA1 ILE 29 H 0.05 0.53 -0.22 -0.55 8.25 8.06 1dvpA1 ILE 29 HA 0.19 -0.07 0.39 -0.75 4.18 3.93 1dvpA1 ILE 29 HB 0.08 0.20 0.17 -0.04 1.89 2.30 1dvpA1 ILE 29 HG12 0.10 -0.10 -0.02 -0.04 1.49 1.44 1dvpA1 ILE 29 HG13 -0.00 0.12 0.00 -0.04 1.21 1.29 1dvpA1 ILE 29 HG23 0.29 -0.02 -0.15 -0.04 0.93 1.00 1dvpA1 ILE 29 HD13 -0.07 -0.02 -0.21 -0.04 0.88 0.53 1dvpA1 CYS 30 H 0.08 0.54 -0.15 -0.55 8.50 8.42 1dvpA1 CYS 30 HA 0.05 -0.04 0.30 -0.75 4.58 4.14 1dvpA1 CYS 30 HB2 0.07 0.12 0.15 -0.04 2.97 3.27 1dvpA1 CYS 30 HB3 0.05 0.03 -0.03 -0.04 2.97 2.98 1dvpA1 ASP 31 H 0.05 0.56 -0.14 -0.55 8.40 8.32 1dvpA1 ASP 31 HA 0.02 0.03 0.49 -0.75 4.63 4.41 1dvpA1 ASP 31 HB2 0.03 0.09 0.17 -0.04 2.71 2.97 1dvpA1 ASP 31 HB3 0.02 -0.07 -0.01 -0.04 2.70 2.60 1dvpA1 GLU 32 H 0.05 0.69 -0.11 -0.55 8.60 8.69 1dvpA1 GLU 32 HA 0.01 -0.02 0.37 -0.75 4.29 3.90 1dvpA1 GLU 32 HB2 0.10 0.12 0.11 -0.04 2.09 2.38 1dvpA1 GLU 32 HB3 0.04 -0.16 0.01 -0.04 1.99 1.84 1dvpA1 GLU 32 HG2 0.05 -0.07 0.00 -0.04 2.34 2.28 1dvpA1 GLU 32 HG3 0.06 0.47 0.08 -0.04 2.34 2.91 1dvpA1 ILE 33 H 0.01 0.52 -0.25 -0.55 8.25 7.97 1dvpA1 ILE 33 HA -0.08 0.13 0.51 -0.75 4.18 3.99 1dvpA1 ILE 33 HB -0.02 0.14 0.15 -0.04 1.89 2.12 1dvpA1 ILE 33 HG12 -0.16 -0.05 -0.13 -0.04 1.49 1.11 1dvpA1 ILE 33 HG13 -0.03 0.15 -0.01 -0.04 1.21 1.28 1dvpA1 ILE 33 HG23 -0.06 -0.01 -0.12 -0.04 0.93 0.69 1dvpA1 ILE 33 HD13 -0.01 -0.03 -0.10 -0.04 0.88 0.70 1dvpA1 ASN 34 H -0.01 0.58 0.06 -0.55 8.53 8.61 1dvpA1 ASN 34 HA -0.02 0.01 0.45 -0.75 4.76 4.44 1dvpA1 ASN 34 HB2 -0.00 0.04 0.25 -0.04 2.88 3.12 1dvpA1 ASN 34 HB3 -0.01 -0.06 0.08 -0.04 2.79 2.76 1dvpA1 ASN 34 HD21 0.00 0.36 0.11 -0.04 7.03 7.46 1dvpA1 ASN 34 HD22 0.01 -0.11 -0.03 -0.04 7.74 7.57 1dvpA1 GLN 35 H -0.01 0.67 -0.20 -0.55 8.47 8.38 1dvpA1 GLN 35 HA -0.01 0.13 0.66 -0.75 4.36 4.39 1dvpA1 GLN 35 HB2 -0.00 0.04 0.06 -0.04 2.15 2.21 1dvpA1 GLN 35 HB3 -0.00 -0.07 0.13 -0.04 2.02 2.03 1dvpA1 GLN 35 HG2 -0.00 -0.01 -0.00 -0.04 2.40 2.34 1dvpA1 GLN 35 HG3 -0.00 0.03 -0.03 -0.04 2.39 2.35 1dvpA1 GLN 35 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.88 1dvpA1 GLN 35 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.65 1dvpA1 LYS 36 H -0.03 0.47 -0.50 -0.55 8.42 7.80 1dvpA1 LYS 36 HA -0.04 0.10 0.29 -0.75 4.32 3.92 1dvpA1 LYS 36 HB2 -0.02 0.13 0.23 -0.04 1.87 2.17 1dvpA1 LYS 36 HB3 -0.02 -0.12 0.15 -0.04 1.79 1.75 1dvpA1 LYS 36 HG2 -0.02 0.03 -0.57 -0.04 1.46 0.86 1dvpA1 LYS 36 HG3 -0.02 -0.06 -0.09 -0.04 1.46 1.25 1dvpA1 LYS 36 HD2 -0.03 -0.10 0.02 -0.04 1.69 1.55 1dvpA1 LYS 36 HD3 -0.03 0.17 0.01 -0.04 1.68 1.79 1dvpA1 LYS 36 HE2 -0.02 -0.05 -0.00 -0.04 2.99 2.88 1dvpA1 LYS 36 HE3 -0.02 -0.07 0.02 -0.04 2.99 2.88 1dvpA1 ASP 37 H -0.02 0.52 -0.01 -0.55 8.40 8.34 1dvpA1 ASP 37 HA -0.01 0.08 0.54 -0.75 4.63 4.49 1dvpA1 ASP 37 HB2 -0.00 0.04 0.15 -0.04 2.71 2.85 1dvpA1 ASP 37 HB3 0.01 -0.14 0.03 -0.04 2.70 2.56 1dvpA1 VAL 38 H -0.08 0.39 -0.10 -0.55 8.24 7.90 1dvpA1 VAL 38 HA -0.10 0.11 0.74 -0.75 4.13 4.13 1dvpA1 VAL 38 HB -0.18 -0.05 -0.24 -0.04 2.12 1.61 1dvpA1 VAL 38 HG13 -0.42 0.01 -0.26 -0.04 0.97 0.27 1dvpA1 VAL 38 HG23 -0.48 0.01 -0.06 -0.04 0.95 0.38 1dvpA1 THR 39 H -0.10 0.08 0.10 -0.55 8.28 7.80 1dvpA1 THR 39 HA -0.08 0.30 0.59 -0.75 4.39 4.45 1dvpA1 THR 39 HB -0.05 0.08 0.16 -0.04 4.32 4.48 1dvpA1 THR 39 HG23 -0.04 0.05 0.05 -0.04 1.22 1.23 1dvpA1 PRO 40 HA -0.08 0.10 0.40 -0.51 4.44 4.35 1dvpA1 PRO 40 HB2 -0.06 0.02 0.06 -0.04 2.28 2.25 1dvpA1 PRO 40 HB3 -0.10 0.07 -0.05 -0.04 2.02 1.90 1dvpA1 PRO 40 HG2 -0.06 0.07 0.02 -0.04 2.03 2.01 1dvpA1 PRO 40 HG3 -0.08 0.10 -0.03 -0.04 2.03 1.99 1dvpA1 PRO 40 HD2 -0.05 0.07 0.24 -0.04 3.68 3.89 1dvpA1 PRO 40 HD3 -0.06 0.26 0.25 -0.04 3.65 4.06 1dvpA1 LYS 41 H -0.03 0.12 -0.17 -0.55 8.42 7.78 1dvpA1 LYS 41 HA 0.05 0.16 0.43 -0.75 4.32 4.21 1dvpA1 LYS 41 HB2 -0.01 0.04 0.09 -0.04 1.87 1.95 1dvpA1 LYS 41 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 1dvpA1 LYS 41 HG2 0.01 -0.00 -0.11 -0.04 1.46 1.32 1dvpA1 LYS 41 HG3 0.04 0.04 0.04 -0.04 1.46 1.53 1dvpA1 LYS 41 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1dvpA1 LYS 41 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 1dvpA1 LYS 41 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 1dvpA1 LYS 41 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1dvpA1 ASN 42 H -0.05 0.05 -0.17 -0.55 8.53 7.82 1dvpA1 ASN 42 HA -0.01 0.09 0.41 -0.75 4.76 4.51 1dvpA1 ASN 42 HB2 -0.10 -0.03 0.11 -0.04 2.88 2.82 1dvpA1 ASN 42 HB3 -0.05 0.03 -0.00 -0.04 2.79 2.72 1dvpA1 ASN 42 HD21 -0.01 0.06 0.03 -0.04 7.03 7.06 1dvpA1 ASN 42 HD22 -0.04 -0.02 0.06 -0.04 7.74 7.71 1dvpA1 ALA 43 H -0.15 0.55 -0.28 -0.55 8.40 7.98 1dvpA1 ALA 43 HA -0.27 0.00 0.34 -0.75 4.34 3.66 1dvpA1 ALA 43 HB3 -0.22 0.03 -0.02 -0.04 1.41 1.16 1dvpA1 PHE 44 H 0.14 0.56 -0.19 -0.55 8.34 8.30 1dvpA1 PHE 44 HA 0.03 0.04 0.35 -0.75 4.62 4.28 1dvpA1 PHE 44 HB2 -0.06 0.06 0.09 -0.04 3.15 3.20 1dvpA1 PHE 44 HB3 -0.05 0.07 0.08 -0.04 3.06 3.11 1dvpA1 PHE 44 HD2 -0.03 -0.00 -0.03 -0.04 7.28 7.18 1dvpA1 PHE 44 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1dvpA1 PHE 44 HZ -0.09 0.02 -0.01 -0.04 7.32 7.20 1dvpA1 ALA 45 H 0.04 0.42 -0.31 -0.55 8.40 8.00 1dvpA1 ALA 45 HA -0.21 0.05 0.47 -0.75 4.34 3.89 1dvpA1 ALA 45 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 1dvpA1 ALA 46 H 0.09 0.52 -0.10 -0.55 8.40 8.37 1dvpA1 ALA 46 HA 0.06 0.03 0.44 -0.75 4.34 4.11 1dvpA1 ALA 46 HB3 0.28 0.02 0.07 -0.04 1.41 1.73 1dvpA1 ILE 47 H 0.13 0.48 -0.29 -0.55 8.25 8.01 1dvpA1 ILE 47 HA 0.08 0.01 0.34 -0.75 4.18 3.86 1dvpA1 ILE 47 HB 0.21 0.09 0.12 -0.04 1.89 2.27 1dvpA1 ILE 47 HG12 0.16 -0.05 -0.05 -0.04 1.49 1.51 1dvpA1 ILE 47 HG13 0.28 0.16 -0.02 -0.04 1.21 1.59 1dvpA1 ILE 47 HG23 0.17 -0.01 -0.16 -0.04 0.93 0.89 1dvpA1 ILE 47 HD13 0.23 -0.03 -0.19 -0.04 0.88 0.85 1dvpA1 LYS 48 H -0.19 0.51 -0.19 -0.55 8.42 8.00 1dvpA1 LYS 48 HA -0.16 0.01 0.35 -0.75 4.32 3.77 1dvpA1 LYS 48 HB2 -0.25 0.10 0.20 -0.04 1.87 1.88 1dvpA1 LYS 48 HB3 -0.19 -0.04 -0.03 -0.04 1.79 1.49 1dvpA1 LYS 48 HG2 -0.42 -0.04 0.02 -0.04 1.46 0.97 1dvpA1 LYS 48 HG3 -1.06 0.17 0.08 -0.04 1.46 0.61 1dvpA1 LYS 48 HD2 -0.36 -0.01 0.01 -0.04 1.69 1.28 1dvpA1 LYS 48 HD3 -0.30 -0.04 -0.02 -0.04 1.68 1.28 1dvpA1 LYS 48 HE2 -0.41 -0.05 -0.02 -0.04 2.99 2.47 1dvpA1 LYS 48 HE3 -1.91 0.05 -0.07 -0.04 2.99 1.02 1dvpA1 LYS 49 H -0.04 0.47 -0.24 -0.55 8.42 8.05 1dvpA1 LYS 49 HA 0.00 0.01 0.34 -0.75 4.32 3.92 1dvpA1 LYS 49 HB2 0.01 0.13 0.09 -0.04 1.87 2.06 1dvpA1 LYS 49 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.71 1dvpA1 LYS 49 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 1dvpA1 LYS 49 HG3 -0.02 0.23 0.10 -0.04 1.46 1.73 1dvpA1 LYS 49 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 1dvpA1 LYS 49 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1dvpA1 LYS 49 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1dvpA1 LYS 49 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.87 1dvpA1 LYS 50 H 0.02 0.39 -0.34 -0.55 8.42 7.93 1dvpA1 LYS 50 HA 0.05 0.00 0.40 -0.75 4.32 4.01 1dvpA1 LYS 50 HB2 0.04 0.12 0.11 -0.04 1.87 2.10 1dvpA1 LYS 50 HB3 0.05 -0.01 0.01 -0.04 1.79 1.80 1dvpA1 LYS 50 HG2 0.02 0.13 -0.01 -0.04 1.46 1.56 1dvpA1 LYS 50 HG3 0.01 -0.06 -0.08 -0.04 1.46 1.28 1dvpA1 LYS 50 HD2 0.04 0.01 -0.06 -0.04 1.69 1.64 1dvpA1 LYS 50 HD3 0.04 -0.00 -0.09 -0.04 1.68 1.58 1dvpA1 LYS 50 HE2 0.02 0.00 -0.09 -0.04 2.99 2.88 1dvpA1 LYS 50 HE3 0.00 -0.04 -0.19 -0.04 2.99 2.72 1dvpA1 MET 51 H 0.01 0.47 -0.17 -0.55 8.47 8.24 1dvpA1 MET 51 HA 0.10 0.05 0.49 -0.75 4.52 4.41 1dvpA1 MET 51 HB2 -0.12 0.21 0.20 -0.04 2.15 2.39 1dvpA1 MET 51 HB3 -0.42 -0.06 -0.01 -0.04 2.03 1.50 1dvpA1 MET 51 HG2 -0.08 -0.03 -0.06 -0.04 2.63 2.42 1dvpA1 MET 51 HG3 -0.00 0.09 -0.10 -0.04 2.56 2.51 1dvpA1 MET 51 HE3 -0.68 -0.01 -0.05 -0.04 2.10 1.32 1dvpA1 ASN 52 H 0.07 0.37 -0.37 -0.55 8.53 8.06 1dvpA1 ASN 52 HA 0.25 0.10 0.50 -0.75 4.76 4.86 1dvpA1 ASN 52 HB2 0.06 0.07 0.08 -0.04 2.88 3.06 1dvpA1 ASN 52 HB3 0.09 -0.08 0.15 -0.04 2.79 2.91 1dvpA1 ASN 52 HD21 0.03 -0.09 -0.09 -0.04 7.03 6.84 1dvpA1 ASN 52 HD22 0.02 -0.03 -0.10 -0.04 7.74 7.59 1dvpA1 SER 53 H 0.11 0.40 -0.78 -0.55 8.46 7.65 1dvpA1 SER 53 HA 0.06 0.06 0.51 -0.75 4.49 4.36 1dvpA1 SER 53 HB2 0.06 0.08 0.11 -0.04 3.95 4.16 1dvpA1 SER 53 HB3 0.07 0.02 0.05 -0.04 3.93 4.03 1dvpA1 PRO 54 HA 0.12 0.13 0.44 -0.51 4.44 4.62 1dvpA1 PRO 54 HB2 0.01 -0.05 0.01 -0.04 2.28 2.22 1dvpA1 PRO 54 HB3 0.04 0.01 0.13 -0.04 2.02 2.15 1dvpA1 PRO 54 HG2 0.01 -0.02 0.10 -0.04 2.03 2.08 1dvpA1 PRO 54 HG3 0.03 0.11 0.09 -0.04 2.03 2.23 1dvpA1 PRO 54 HD2 0.02 0.00 0.23 -0.04 3.68 3.89 1dvpA1 PRO 54 HD3 0.04 0.26 0.31 -0.04 3.65 4.22 1dvpA1 ASN 55 H 0.00 0.05 -0.36 -0.55 8.53 7.68 1dvpA1 ASN 55 HA -0.10 0.20 0.72 -0.75 4.76 4.83 1dvpA1 ASN 55 HB2 -0.06 0.06 0.09 -0.04 2.88 2.92 1dvpA1 ASN 55 HB3 0.01 -0.04 0.14 -0.04 2.79 2.86 1dvpA1 ASN 55 HD21 0.14 0.06 0.07 -0.04 7.03 7.26 1dvpA1 ASN 55 HD22 -0.12 0.05 0.06 -0.04 7.74 7.68 1dvpA1 PRO 56 HA -0.78 0.15 0.46 -0.51 4.44 3.75 1dvpA1 PRO 56 HB2 -0.52 -0.01 0.01 -0.04 2.28 1.72 1dvpA1 PRO 56 HB3 -0.80 0.05 0.12 -0.04 2.02 1.35 1dvpA1 PRO 56 HG2 -0.96 -0.03 0.12 -0.04 2.03 1.12 1dvpA1 PRO 56 HG3 -0.37 0.08 0.11 -0.04 2.03 1.81 1dvpA1 PRO 56 HD2 -0.17 0.04 0.28 -0.04 3.68 3.79 1dvpA1 PRO 56 HD3 -0.27 0.27 0.28 -0.04 3.65 3.89 1dvpA1 HIS 57 H -0.37 0.12 -0.08 -0.55 8.41 7.54 1dvpA1 HIS 57 HA -0.28 0.11 0.52 -0.75 4.63 4.22 1dvpA1 HIS 57 HB2 0.00 -0.07 0.11 -0.04 3.26 3.26 1dvpA1 HIS 57 HB3 -0.20 0.16 0.00 -0.04 3.20 3.11 1dvpA1 HIS 57 HD2 -0.16 0.03 -0.02 -0.04 6.97 6.78 1dvpA1 HIS 57 HE1 -0.02 -0.00 0.04 -0.04 7.75 7.71 1dvpA1 SER 58 H 0.09 -0.00 -0.13 -0.55 8.46 7.87 1dvpA1 SER 58 HA 0.23 0.26 0.40 -0.75 4.49 4.62 1dvpA1 SER 58 HB2 0.07 -0.05 0.11 -0.04 3.95 4.04 1dvpA1 SER 58 HB3 0.10 0.05 0.07 -0.04 3.93 4.11 1dvpA1 SER 59 H -0.02 0.39 -0.27 -0.55 8.46 8.02 1dvpA1 SER 59 HA 0.11 0.24 0.52 -0.75 4.49 4.61 1dvpA1 SER 59 HB2 0.10 0.24 0.15 -0.04 3.95 4.40 1dvpA1 SER 59 HB3 -0.03 -0.09 0.16 -0.04 3.93 3.93 1dvpA1 CYS 60 H -0.07 0.40 -0.23 -0.55 8.50 8.06 1dvpA1 CYS 60 HA 0.05 0.05 0.48 -0.75 4.58 4.40 1dvpA1 CYS 60 HB2 -0.10 0.07 0.09 -0.04 2.97 2.99 1dvpA1 CYS 60 HB3 -0.19 0.05 0.04 -0.04 2.97 2.84 1dvpA1 TYR 61 H 0.01 0.64 -0.17 -0.55 8.29 8.21 1dvpA1 TYR 61 HA -0.03 -0.03 0.47 -0.75 4.56 4.21 1dvpA1 TYR 61 HB2 -0.00 0.13 0.19 -0.04 3.06 3.34 1dvpA1 TYR 61 HB3 -0.05 0.08 0.05 -0.04 2.98 3.02 1dvpA1 TYR 61 HD2 -0.04 -0.06 -0.20 -0.04 7.15 6.81 1dvpA1 TYR 61 HE2 -0.05 0.07 -0.18 -0.04 6.85 6.64 1dvpA1 SER 62 H 0.13 0.65 -0.22 -0.55 8.46 8.46 1dvpA1 SER 62 HA 0.07 -0.04 0.31 -0.75 4.49 4.07 1dvpA1 SER 62 HB2 0.07 -0.09 0.01 -0.04 3.95 3.90 1dvpA1 SER 62 HB3 0.08 0.16 -0.04 -0.04 3.93 4.09 1dvpA1 LEU 63 H 0.09 0.37 -0.51 -0.55 8.37 7.77 1dvpA1 LEU 63 HA 0.10 0.00 0.43 -0.75 4.35 4.13 1dvpA1 LEU 63 HB2 0.06 0.28 0.14 -0.04 1.64 2.08 1dvpA1 LEU 63 HB3 0.03 -0.08 -0.03 -0.04 1.64 1.52 1dvpA1 LEU 63 HG 0.12 0.26 0.09 -0.04 1.64 2.07 1dvpA1 LEU 63 HD13 0.17 -0.04 0.01 -0.04 0.93 1.03 1dvpA1 LEU 63 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 1dvpA1 LEU 64 H 0.09 0.42 -0.20 -0.55 8.37 8.13 1dvpA1 LEU 64 HA 0.10 0.01 0.47 -0.75 4.35 4.17 1dvpA1 LEU 64 HB2 0.09 0.02 0.13 -0.04 1.64 1.84 1dvpA1 LEU 64 HB3 0.04 0.26 0.20 -0.04 1.64 2.10 1dvpA1 LEU 64 HG -0.19 -0.05 -0.19 -0.04 1.64 1.17 1dvpA1 LEU 64 HD13 0.25 -0.01 0.02 -0.04 0.93 1.15 1dvpA1 LEU 64 HD23 -0.20 -0.00 -0.02 -0.04 0.89 0.63 1dvpA1 VAL 65 H 0.05 0.55 -0.14 -0.55 8.24 8.15 1dvpA1 VAL 65 HA 0.02 -0.02 0.35 -0.75 4.13 3.72 1dvpA1 VAL 65 HB 0.07 0.18 0.11 -0.04 2.12 2.44 1dvpA1 VAL 65 HG13 0.09 -0.03 -0.14 -0.04 0.97 0.85 1dvpA1 VAL 65 HG23 -0.05 0.04 -0.07 -0.04 0.95 0.82 1dvpA1 LEU 66 H 0.14 0.53 -0.29 -0.55 8.37 8.21 1dvpA1 LEU 66 HA 0.18 -0.05 0.34 -0.75 4.35 4.07 1dvpA1 LEU 66 HB2 0.21 0.19 0.15 -0.04 1.64 2.14 1dvpA1 LEU 66 HB3 0.30 0.11 0.05 -0.04 1.64 2.06 1dvpA1 LEU 66 HG 0.38 -0.02 -0.03 -0.04 1.64 1.92 1dvpA1 LEU 66 HD13 0.42 0.00 -0.06 -0.04 0.93 1.25 1dvpA1 LEU 66 HD23 0.04 -0.03 -0.06 -0.04 0.89 0.80 1dvpA1 GLU 67 H 0.22 0.61 -0.15 -0.55 8.60 8.73 1dvpA1 GLU 67 HA 0.64 -0.02 0.38 -0.75 4.29 4.53 1dvpA1 GLU 67 HB2 0.14 0.04 0.12 -0.04 2.09 2.34 1dvpA1 GLU 67 HB3 0.19 0.13 0.17 -0.04 1.99 2.44 1dvpA1 GLU 67 HG2 0.22 -0.02 -0.23 -0.04 2.34 2.27 1dvpA1 GLU 67 HG3 0.22 -0.04 -0.00 -0.04 2.34 2.48 1dvpA1 SER 68 H 0.19 0.53 -0.32 -0.55 8.46 8.32 1dvpA1 SER 68 HA 0.16 0.03 0.42 -0.75 4.49 4.34 1dvpA1 SER 68 HB2 0.14 0.15 0.12 -0.04 3.95 4.32 1dvpA1 SER 68 HB3 0.19 -0.07 -0.03 -0.04 3.93 3.98 1dvpA1 ILE 69 H 0.13 0.54 -0.05 -0.55 8.25 8.32 1dvpA1 ILE 69 HA 0.06 0.06 0.52 -0.75 4.18 4.06 1dvpA1 ILE 69 HB 0.02 -0.06 0.00 -0.04 1.89 1.81 1dvpA1 ILE 69 HG12 0.10 0.15 0.08 -0.04 1.49 1.77 1dvpA1 ILE 69 HG13 0.00 0.03 -0.14 -0.04 1.21 1.07 1dvpA1 ILE 69 HG23 0.10 0.04 -0.08 -0.04 0.93 0.95 1dvpA1 ILE 69 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.74 1dvpA1 VAL 70 H 0.14 0.52 -0.24 -0.55 8.24 8.11 1dvpA1 VAL 70 HA 0.14 -0.04 0.30 -0.75 4.13 3.78 1dvpA1 VAL 70 HB 0.39 0.17 0.08 -0.04 2.12 2.73 1dvpA1 VAL 70 HG13 0.34 -0.02 -0.18 -0.04 0.97 1.07 1dvpA1 VAL 70 HG23 -0.45 -0.00 -0.06 -0.04 0.95 0.40 1dvpA1 LYS 71 H 0.08 0.44 -0.26 -0.55 8.42 8.13 1dvpA1 LYS 71 HA -0.98 0.08 0.51 -0.75 4.32 3.18 1dvpA1 LYS 71 HB2 -0.36 0.01 0.03 -0.04 1.87 1.51 1dvpA1 LYS 71 HB3 -0.08 0.05 0.11 -0.04 1.79 1.83 1dvpA1 LYS 71 HG2 -0.18 -0.13 -0.29 -0.04 1.46 0.82 1dvpA1 LYS 71 HG3 -0.70 -0.04 -0.26 -0.04 1.46 0.42 1dvpA1 LYS 71 HD2 -0.10 0.05 -0.15 -0.04 1.69 1.45 1dvpA1 LYS 71 HD3 -0.08 -0.02 -0.09 -0.04 1.68 1.45 1dvpA1 LYS 71 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.87 1dvpA1 LYS 71 HE3 -0.01 -0.01 -0.15 -0.04 2.99 2.77 1dvpA1 ASN 72 H 0.00 0.56 -0.09 -0.55 8.53 8.45 1dvpA1 ASN 72 HA -0.03 0.17 0.99 -0.75 4.76 5.14 1dvpA1 ASN 72 HB2 0.04 0.08 0.09 -0.04 2.88 3.04 1dvpA1 ASN 72 HB3 0.02 -0.04 0.16 -0.04 2.79 2.90 1dvpA1 ASN 72 HD21 0.10 -0.03 0.07 -0.04 7.03 7.13 1dvpA1 ASN 72 HD22 0.11 -0.01 0.02 -0.04 7.74 7.81 1dvpA1 CYS 73 H -0.00 0.46 -0.13 -0.55 8.50 8.28 1dvpA1 CYS 73 HA -0.03 0.25 1.08 -0.75 4.58 5.12 1dvpA1 CYS 73 HB2 -0.05 0.17 0.12 -0.04 2.97 3.16 1dvpA1 CYS 73 HB3 -0.06 -0.10 0.14 -0.04 2.97 2.92 1dvpA1 GLY 74 H -0.08 0.20 -0.12 -0.55 8.43 7.88 1dvpA1 GLY 74 HA2 -0.21 0.11 0.31 -0.51 4.01 3.71 1dvpA1 GLY 74 HA3 -0.12 0.03 0.37 -0.51 4.01 3.78 1dvpA1 ALA 75 H -0.08 0.17 0.19 -0.55 8.40 8.13 1dvpA1 ALA 75 HA -0.03 -0.00 0.39 -0.75 4.34 3.94 1dvpA1 ALA 75 HB3 0.08 0.03 0.12 -0.04 1.41 1.59 1dvpA1 PRO 76 HA -0.05 0.02 0.43 -0.51 4.44 4.33 1dvpA1 PRO 76 HB2 -0.08 0.12 0.05 -0.04 2.28 2.33 1dvpA1 PRO 76 HB3 -0.05 -0.01 0.11 -0.04 2.02 2.02 1dvpA1 PRO 76 HG2 -0.05 0.14 0.09 -0.04 2.03 2.17 1dvpA1 PRO 76 HG3 -0.03 -0.01 0.08 -0.04 2.03 2.03 1dvpA1 PRO 76 HD2 -0.11 0.38 0.03 -0.04 3.68 3.95 1dvpA1 PRO 76 HD3 -0.05 -0.01 0.15 -0.04 3.65 3.70 1dvpA1 VAL 77 H -0.20 0.44 -0.39 -0.55 8.24 7.54 1dvpA1 VAL 77 HA -0.17 0.02 0.57 -0.75 4.13 3.79 1dvpA1 VAL 77 HB -0.17 0.20 -0.07 -0.04 2.12 2.03 1dvpA1 VAL 77 HG13 -0.17 -0.02 -0.34 -0.04 0.97 0.40 1dvpA1 VAL 77 HG23 -0.09 -0.01 -0.07 -0.04 0.95 0.74 1dvpA1 HIS 78 H -0.27 0.53 0.01 -0.55 8.41 8.14 1dvpA1 HIS 78 HA -0.53 0.01 0.35 -0.75 4.63 3.70 1dvpA1 HIS 78 HB2 -0.09 -0.01 0.08 -0.04 3.26 3.19 1dvpA1 HIS 78 HB3 -0.83 -0.03 -0.00 -0.04 3.20 2.30 1dvpA1 HIS 78 HD2 -0.03 -0.12 -0.05 -0.04 6.97 6.71 1dvpA1 HIS 78 HE1 0.39 0.01 -0.02 -0.04 7.75 8.08 1dvpA1 GLU 79 H -0.02 0.61 -0.23 -0.55 8.60 8.41 1dvpA1 GLU 79 HA 0.11 0.08 0.39 -0.75 4.29 4.11 1dvpA1 GLU 79 HB2 0.01 0.10 0.05 -0.04 2.09 2.21 1dvpA1 GLU 79 HB3 0.04 -0.04 -0.02 -0.04 1.99 1.92 1dvpA1 GLU 79 HG2 0.17 -0.02 -0.01 -0.04 2.34 2.44 1dvpA1 GLU 79 HG3 0.23 -0.06 -0.01 -0.04 2.34 2.47 1dvpA1 GLU 80 H -0.14 0.27 -0.32 -0.55 8.60 7.86 1dvpA1 GLU 80 HA -0.07 -0.00 0.37 -0.75 4.29 3.83 1dvpA1 GLU 80 HB2 -0.09 -0.05 0.05 -0.04 2.09 1.96 1dvpA1 GLU 80 HB3 -0.21 0.12 0.13 -0.04 1.99 1.99 1dvpA1 GLU 80 HG2 -0.03 0.09 -0.29 -0.04 2.34 2.08 1dvpA1 GLU 80 HG3 -0.12 0.04 -0.41 -0.04 2.34 1.81 1dvpA1 VAL 81 H -0.46 0.54 -0.22 -0.55 8.24 7.55 1dvpA1 VAL 81 HA -0.74 0.07 0.56 -0.75 4.13 3.26 1dvpA1 VAL 81 HB -1.16 0.06 0.07 -0.04 2.12 1.04 1dvpA1 VAL 81 HG13 -1.15 -0.02 -0.24 -0.04 0.97 -0.47 1dvpA1 VAL 81 HG23 -1.08 0.00 -0.05 -0.04 0.95 -0.22 1dvpA1 PHE 82 H -0.57 0.60 0.01 -0.55 8.34 7.83 1dvpA1 PHE 82 HA -0.13 0.09 0.59 -0.75 4.62 4.42 1dvpA1 PHE 82 HB2 -0.44 0.12 0.20 -0.04 3.15 2.99 1dvpA1 PHE 82 HB3 -0.20 -0.17 0.11 -0.04 3.06 2.77 1dvpA1 PHE 82 HD2 -0.75 0.01 -0.02 -0.04 7.28 6.48 1dvpA1 PHE 82 HE2 -1.07 0.02 -0.07 -0.04 7.38 6.22 1dvpA1 PHE 82 HZ -2.10 0.03 -0.08 -0.04 7.32 5.13 1dvpA1 THR 83 H -0.03 0.40 0.04 -0.55 8.28 8.14 1dvpA1 THR 83 HA 0.05 0.26 0.90 -0.75 4.39 4.84 1dvpA1 THR 83 HB 0.01 -0.13 0.16 -0.04 4.32 4.31 1dvpA1 THR 83 HG23 -0.01 0.06 -0.16 -0.04 1.22 1.06 1dvpA1 LYS 84 H 0.02 0.21 0.15 -0.55 8.42 8.25 1dvpA1 LYS 84 HA 0.04 0.09 0.42 -0.75 4.32 4.12 1dvpA1 LYS 84 HB2 0.02 0.06 0.03 -0.04 1.87 1.94 1dvpA1 LYS 84 HB3 0.02 0.07 0.14 -0.04 1.79 1.98 1dvpA1 LYS 84 HG2 0.01 0.10 0.10 -0.04 1.46 1.62 1dvpA1 LYS 84 HG3 0.02 0.02 0.21 -0.04 1.46 1.66 1dvpA1 LYS 84 HD2 0.00 -0.96 0.20 -0.04 1.69 0.89 1dvpA1 LYS 84 HD3 0.01 0.17 0.09 -0.04 1.68 1.91 1dvpA1 LYS 84 HE2 0.00 0.04 0.06 -0.04 2.99 3.05 1dvpA1 LYS 84 HE3 0.00 0.08 0.06 -0.04 2.99 3.09 1dvpA1 GLU 85 H 0.00 0.11 -0.01 -0.55 8.60 8.15 1dvpA1 GLU 85 HA -0.00 0.10 0.38 -0.75 4.29 4.01 1dvpA1 GLU 85 HB2 -0.02 0.07 0.02 -0.04 2.09 2.11 1dvpA1 GLU 85 HB3 -0.01 0.04 0.10 -0.04 1.99 2.08 1dvpA1 GLU 85 HG2 -0.01 -0.10 0.10 -0.04 2.34 2.29 1dvpA1 GLU 85 HG3 -0.02 0.03 0.05 -0.04 2.34 2.36 1dvpA1 ASN 86 H -0.05 0.08 -0.16 -0.55 8.53 7.85 1dvpA1 ASN 86 HA -0.26 0.01 0.34 -0.75 4.76 4.10 1dvpA1 ASN 86 HB2 -0.12 -0.05 0.23 -0.04 2.88 2.90 1dvpA1 ASN 86 HB3 -0.41 0.05 0.11 -0.04 2.79 2.51 1dvpA1 ASN 86 HD21 0.12 0.01 0.10 -0.04 7.03 7.22 1dvpA1 ASN 86 HD22 -0.05 0.10 0.10 -0.04 7.74 7.84 1dvpA1 CYS 87 H -0.01 0.52 -0.25 -0.55 8.50 8.21 1dvpA1 CYS 87 HA 0.34 0.05 0.45 -0.75 4.58 4.66 1dvpA1 CYS 87 HB2 0.11 0.09 0.08 -0.04 2.97 3.21 1dvpA1 CYS 87 HB3 0.20 0.02 -0.02 -0.04 2.97 3.12 1dvpA1 GLU 88 H 0.02 0.50 -0.07 -0.55 8.60 8.50 1dvpA1 GLU 88 HA 0.09 0.05 0.55 -0.75 4.29 4.23 1dvpA1 GLU 88 HB2 0.02 0.12 0.25 -0.04 2.09 2.43 1dvpA1 GLU 88 HB3 0.04 -0.05 0.04 -0.04 1.99 1.98 1dvpA1 GLU 88 HG2 0.06 -0.02 0.04 -0.04 2.34 2.38 1dvpA1 GLU 88 HG3 0.05 0.08 0.07 -0.04 2.34 2.50 1dvpA1 MET 89 H -0.05 0.69 -0.01 -0.55 8.47 8.56 1dvpA1 MET 89 HA 0.05 -0.00 0.38 -0.75 4.52 4.19 1dvpA1 MET 89 HB2 -0.05 -0.04 0.03 -0.04 2.15 2.05 1dvpA1 MET 89 HB3 -0.12 0.02 0.03 -0.04 2.03 1.92 1dvpA1 MET 89 HG2 -0.42 -0.08 0.05 -0.04 2.63 2.14 1dvpA1 MET 89 HG3 -0.44 0.15 0.03 -0.04 2.56 2.26 1dvpA1 MET 89 HE3 -0.21 -0.01 -0.04 -0.04 2.10 1.80 1dvpA1 PHE 90 H -0.05 0.66 -0.14 -0.55 8.34 8.25 1dvpA1 PHE 90 HA 0.16 -0.01 0.34 -0.75 4.62 4.36 1dvpA1 PHE 90 HB2 0.20 0.16 0.17 -0.04 3.15 3.64 1dvpA1 PHE 90 HB3 0.23 -0.04 0.01 -0.04 3.06 3.22 1dvpA1 PHE 90 HD2 0.18 -0.05 -0.03 -0.04 7.28 7.34 1dvpA1 PHE 90 HE2 0.09 -0.03 -0.10 -0.04 7.38 7.30 1dvpA1 PHE 90 HZ 0.19 -0.03 -0.06 -0.04 7.32 7.37 1dvpA1 SER 91 H 0.23 0.25 -0.68 -0.55 8.46 7.72 1dvpA1 SER 91 HA 0.15 0.03 0.36 -0.75 4.49 4.28 1dvpA1 SER 91 HB2 0.16 0.06 0.18 -0.04 3.95 4.30 1dvpA1 SER 91 HB3 0.12 0.11 0.20 -0.04 3.93 4.32 1dvpA1 SER 92 H 0.13 0.53 0.10 -0.55 8.46 8.67 1dvpA1 SER 92 HA 0.08 0.03 0.38 -0.75 4.49 4.22 1dvpA1 SER 92 HB2 0.08 -0.01 -0.04 -0.04 3.95 3.93 1dvpA1 SER 92 HB3 0.07 -0.04 0.08 -0.04 3.93 4.00 1dvpA1 PHE 93 H 0.29 0.74 -0.29 -0.55 8.34 8.53 1dvpA1 PHE 93 HA 0.05 -0.01 0.32 -0.75 4.62 4.23 1dvpA1 PHE 93 HB2 0.12 -0.04 0.00 -0.04 3.15 3.19 1dvpA1 PHE 93 HB3 0.18 0.14 0.13 -0.04 3.06 3.47 1dvpA1 PHE 93 HD2 0.09 0.00 -0.09 -0.04 7.28 7.24 1dvpA1 PHE 93 HE2 0.06 0.05 -0.18 -0.04 7.38 7.27 1dvpA1 PHE 93 HZ 0.08 0.10 -0.02 -0.04 7.32 7.43 1dvpA1 LEU 94 H 0.24 0.59 -0.04 -0.55 8.37 8.60 1dvpA1 LEU 94 HA -0.20 -0.02 0.40 -0.75 4.35 3.77 1dvpA1 LEU 94 HB2 -0.06 -0.05 0.16 -0.04 1.64 1.65 1dvpA1 LEU 94 HB3 0.13 -0.01 0.14 -0.04 1.64 1.86 1dvpA1 LEU 94 HG -0.00 0.34 0.18 -0.04 1.64 2.11 1dvpA1 LEU 94 HD13 -0.38 -0.02 -0.29 -0.04 0.93 0.21 1dvpA1 LEU 94 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 1dvpA1 GLU 95 H 0.01 0.38 -0.40 -0.55 8.60 8.04 1dvpA1 GLU 95 HA 0.05 0.05 0.52 -0.75 4.29 4.16 1dvpA1 GLU 95 HB2 0.06 0.21 0.11 -0.04 2.09 2.42 1dvpA1 GLU 95 HB3 0.05 -0.01 0.00 -0.04 1.99 1.99 1dvpA1 GLU 95 HG2 0.11 -0.04 0.03 -0.04 2.34 2.40 1dvpA1 GLU 95 HG3 0.30 -0.01 0.06 -0.04 2.34 2.64 1dvpA1 SER 96 H -0.08 0.40 -0.19 -0.55 8.46 8.04 1dvpA1 SER 96 HA -0.06 0.20 1.01 -0.75 4.49 4.89 1dvpA1 SER 96 HB2 -0.04 -0.09 0.12 -0.04 3.95 3.89 1dvpA1 SER 96 HB3 -0.02 -0.05 -0.03 -0.04 3.93 3.79 1dvpA1 THR 97 H -0.24 0.26 -0.12 -0.55 8.28 7.63 1dvpA1 THR 97 HA -0.27 0.09 0.51 -0.75 4.39 3.97 1dvpA1 THR 97 HB -0.68 0.13 0.08 -0.04 4.32 3.81 1dvpA1 THR 97 HG23 -0.22 0.01 -0.02 -0.04 1.22 0.94 1dvpA1 PRO 98 HA -0.19 0.11 0.42 -0.51 4.44 4.27 1dvpA1 PRO 98 HB2 -0.30 -0.04 0.05 -0.04 2.28 1.95 1dvpA1 PRO 98 HB3 -0.21 0.03 0.13 -0.04 2.02 1.94 1dvpA1 PRO 98 HG2 -1.57 -0.02 0.08 -0.04 2.03 0.48 1dvpA1 PRO 98 HG3 -0.33 0.05 0.09 -0.04 2.03 1.80 1dvpA1 PRO 98 HD2 -0.38 0.09 0.25 -0.04 3.68 3.61 1dvpA1 PRO 98 HD3 -0.24 0.23 0.24 -0.04 3.65 3.84 1dvpA1 HIS 99 H -0.55 0.15 -0.32 -0.55 8.41 7.15 1dvpA1 HIS 99 HA -0.07 0.14 0.90 -0.75 4.63 4.84 1dvpA1 HIS 99 HB2 -0.09 -0.11 0.09 -0.04 3.26 3.11 1dvpA1 HIS 99 HB3 -0.10 -0.03 0.09 -0.04 3.20 3.11 1dvpA1 HIS 99 HD2 -0.07 0.06 0.00 -0.04 6.97 6.92 1dvpA1 HIS 99 HE1 -0.05 0.10 0.02 -0.04 7.75 7.78 1dvpA1 GLU 100 H 0.00 0.22 0.21 -0.55 8.60 8.49 1dvpA1 GLU 100 HA -0.03 0.20 0.43 -0.75 4.29 4.13 1dvpA1 GLU 100 HB2 -0.02 0.11 0.13 -0.04 2.09 2.27 1dvpA1 GLU 100 HB3 -0.02 -0.05 0.14 -0.04 1.99 2.02 1dvpA1 GLU 100 HG2 -0.02 0.02 -0.00 -0.04 2.34 2.30 1dvpA1 GLU 100 HG3 -0.02 -0.05 -0.14 -0.04 2.34 2.08 1dvpA1 ASN 101 H -0.01 0.10 -0.04 -0.55 8.53 8.04 1dvpA1 ASN 101 HA -0.03 0.08 0.39 -0.75 4.76 4.45 1dvpA1 ASN 101 HB2 -0.05 0.07 0.05 -0.04 2.88 2.91 1dvpA1 ASN 101 HB3 -0.05 0.00 0.10 -0.04 2.79 2.81 1dvpA1 ASN 101 HD21 -0.21 0.22 -0.11 -0.04 7.03 6.89 1dvpA1 ASN 101 HD22 -0.12 0.01 -0.09 -0.04 7.74 7.49 1dvpA1 VAL 102 H 0.02 0.09 -0.51 -0.55 8.24 7.28 1dvpA1 VAL 102 HA 0.04 0.06 0.44 -0.75 4.13 3.91 1dvpA1 VAL 102 HB 0.01 0.25 0.09 -0.04 2.12 2.43 1dvpA1 VAL 102 HG13 0.14 0.02 -0.13 -0.04 0.97 0.96 1dvpA1 VAL 102 HG23 0.09 -0.03 0.01 -0.04 0.95 0.98 1dvpA1 ARG 103 H -0.04 0.33 -0.04 -0.55 8.46 8.16 1dvpA1 ARG 103 HA -0.05 0.03 0.52 -0.75 4.34 4.08 1dvpA1 ARG 103 HB2 -0.09 0.22 0.19 -0.04 1.90 2.18 1dvpA1 ARG 103 HB3 -0.05 -0.04 0.24 -0.04 1.80 1.91 1dvpA1 ARG 103 HG2 -0.07 -0.06 -0.32 -0.04 1.67 1.18 1dvpA1 ARG 103 HG3 -0.10 -0.05 0.02 -0.04 1.67 1.50 1dvpA1 ARG 103 HD2 -0.01 -0.10 0.00 -0.04 3.22 3.07 1dvpA1 ARG 103 HD3 0.05 -0.06 -0.03 -0.04 3.22 3.15 1dvpA1 GLN 104 H -0.04 0.66 -0.06 -0.55 8.47 8.49 1dvpA1 GLN 104 HA -0.08 0.07 0.47 -0.75 4.36 4.07 1dvpA1 GLN 104 HB2 -0.03 0.07 0.14 -0.04 2.15 2.29 1dvpA1 GLN 104 HB3 -0.03 -0.04 -0.01 -0.04 2.02 1.90 1dvpA1 GLN 104 HG2 -0.03 0.06 -0.01 -0.04 2.40 2.38 1dvpA1 GLN 104 HG3 -0.03 -0.04 -0.00 -0.04 2.39 2.28 1dvpA1 GLN 104 HE21 -0.06 0.11 -0.01 -0.04 6.97 6.96 1dvpA1 GLN 104 HE22 -0.03 -0.05 0.00 -0.04 7.69 7.57 1dvpA1 LYS 105 H -0.02 0.43 -0.22 -0.55 8.42 8.06 1dvpA1 LYS 105 HA -0.04 0.01 0.41 -0.75 4.32 3.95 1dvpA1 LYS 105 HB2 -0.01 0.05 0.15 -0.04 1.87 2.02 1dvpA1 LYS 105 HB3 0.01 0.13 0.17 -0.04 1.79 2.06 1dvpA1 LYS 105 HG2 0.01 0.05 -0.00 -0.04 1.46 1.47 1dvpA1 LYS 105 HG3 -0.03 -0.04 -0.16 -0.04 1.46 1.19 1dvpA1 LYS 105 HD2 -0.04 -0.05 0.08 -0.04 1.69 1.65 1dvpA1 LYS 105 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1dvpA1 LYS 105 HE2 0.03 0.01 -0.11 -0.04 2.99 2.88 1dvpA1 LYS 105 HE3 -0.05 -0.03 -0.06 -0.04 2.99 2.81 1dvpA1 MET 106 H 0.00 0.48 -0.22 -0.55 8.47 8.18 1dvpA1 MET 106 HA -0.10 -0.01 0.44 -0.75 4.52 4.10 1dvpA1 MET 106 HB2 0.19 0.09 0.13 -0.04 2.15 2.51 1dvpA1 MET 106 HB3 0.05 0.13 0.14 -0.04 2.03 2.31 1dvpA1 MET 106 HG2 0.31 0.09 0.05 -0.04 2.63 3.03 1dvpA1 MET 106 HG3 0.07 -0.06 -0.09 -0.04 2.56 2.44 1dvpA1 MET 106 HE3 -0.34 -0.03 0.05 -0.04 2.10 1.74 1dvpA1 LEU 107 H -0.08 0.51 -0.19 -0.55 8.37 8.06 1dvpA1 LEU 107 HA -0.07 0.00 0.39 -0.75 4.35 3.92 1dvpA1 LEU 107 HB2 -0.20 0.17 0.24 -0.04 1.64 1.81 1dvpA1 LEU 107 HB3 -0.31 -0.02 0.01 -0.04 1.64 1.28 1dvpA1 LEU 107 HG -1.32 -0.02 -0.09 -0.04 1.64 0.17 1dvpA1 LEU 107 HD13 -0.37 -0.02 -0.04 -0.04 0.93 0.45 1dvpA1 LEU 107 HD23 -0.28 0.03 -0.04 -0.04 0.89 0.56 1dvpA1 GLU 108 H -0.06 0.56 -0.15 -0.55 8.60 8.41 1dvpA1 GLU 108 HA 0.06 0.01 0.43 -0.75 4.29 4.03 1dvpA1 GLU 108 HB2 -0.02 0.00 0.11 -0.04 2.09 2.14 1dvpA1 GLU 108 HB3 -0.07 0.17 0.19 -0.04 1.99 2.24 1dvpA1 GLU 108 HG2 -0.09 -0.06 -0.28 -0.04 2.34 1.88 1dvpA1 GLU 108 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.24 1dvpA1 LEU 109 H -0.23 0.54 -0.18 -0.55 8.37 7.95 1dvpA1 LEU 109 HA -0.71 -0.02 0.35 -0.75 4.35 3.22 1dvpA1 LEU 109 HB2 -0.67 0.11 0.15 -0.04 1.64 1.19 1dvpA1 LEU 109 HB3 -2.26 -0.07 -0.02 -0.04 1.64 -0.75 1dvpA1 LEU 109 HG -0.29 0.34 0.09 -0.04 1.64 1.73 1dvpA1 LEU 109 HD13 -0.22 -0.02 -0.05 -0.04 0.93 0.60 1dvpA1 LEU 109 HD23 -0.32 -0.03 -0.03 -0.04 0.89 0.47 1dvpA1 VAL 110 H -0.13 0.69 -0.11 -0.55 8.24 8.14 1dvpA1 VAL 110 HA 0.28 -0.04 0.33 -0.75 4.13 3.94 1dvpA1 VAL 110 HB 0.31 0.18 0.12 -0.04 2.12 2.69 1dvpA1 VAL 110 HG13 0.20 -0.02 -0.25 -0.04 0.97 0.86 1dvpA1 VAL 110 HG23 0.19 0.04 -0.01 -0.04 0.95 1.14 1dvpA1 GLN 111 H 0.12 0.50 -0.29 -0.55 8.47 8.26 1dvpA1 GLN 111 HA 0.00 -0.01 0.42 -0.75 4.36 4.02 1dvpA1 GLN 111 HB2 -0.03 0.01 0.05 -0.04 2.15 2.15 1dvpA1 GLN 111 HB3 0.13 0.16 0.14 -0.04 2.02 2.41 1dvpA1 GLN 111 HG2 0.07 -0.03 -0.30 -0.04 2.40 2.10 1dvpA1 GLN 111 HG3 0.14 -0.06 -0.02 -0.04 2.39 2.42 1dvpA1 GLN 111 HE21 0.09 0.32 -0.37 -0.04 6.97 6.97 1dvpA1 GLN 111 HE22 0.07 -0.01 -0.16 -0.04 7.69 7.55 1dvpA1 THR 112 H -0.07 0.74 0.00 -0.55 8.28 8.40 1dvpA1 THR 112 HA 0.04 -0.01 0.41 -0.75 4.39 4.08 1dvpA1 THR 112 HB -0.34 0.07 0.15 -0.04 4.32 4.16 1dvpA1 THR 112 HG23 0.12 -0.02 -0.19 -0.04 1.22 1.09 1dvpA1 TRP 113 H 0.03 0.84 -0.18 -0.55 7.97 8.10 1dvpA1 TRP 113 HA -0.04 -0.01 0.39 -0.75 4.62 4.20 1dvpA1 TRP 113 HB2 0.02 0.14 0.07 -0.04 3.23 3.42 1dvpA1 TRP 113 HB3 -0.26 -0.13 -0.03 -0.04 3.23 2.77 1dvpA1 TRP 113 HD1 0.20 -0.02 -0.16 -0.04 7.22 7.21 1dvpA1 TRP 113 HE1 0.46 0.02 -0.06 -0.04 10.20 10.58 1dvpA1 TRP 113 HE3 0.21 -0.01 -0.19 -0.04 7.59 7.56 1dvpA1 TRP 113 HZ2 0.13 0.01 -0.21 -0.04 7.44 7.33 1dvpA1 TRP 113 HZ3 -0.60 0.00 -0.11 -0.04 7.13 6.38 1dvpA1 TRP 113 HH2 -0.14 -0.01 -0.13 -0.04 7.19 6.87 1dvpA1 ALA 114 H 0.14 0.45 -0.29 -0.55 8.40 8.16 1dvpA1 ALA 114 HA -0.01 -0.12 0.30 -0.75 4.34 3.75 1dvpA1 ALA 114 HB3 -0.09 0.03 0.04 -0.04 1.41 1.36 1dvpA1 TYR 115 H 0.20 0.57 -0.13 -0.55 8.29 8.37 1dvpA1 TYR 115 HA -0.04 0.03 0.54 -0.75 4.56 4.33 1dvpA1 TYR 115 HB2 -0.05 0.07 0.17 -0.04 3.06 3.21 1dvpA1 TYR 115 HB3 -0.05 0.05 0.13 -0.04 2.98 3.07 1dvpA1 TYR 115 HD2 -0.04 0.17 0.06 -0.04 7.15 7.30 1dvpA1 TYR 115 HE2 -0.06 -0.03 -0.01 -0.04 6.85 6.71 1dvpA1 ALA 116 H -0.01 0.55 -0.11 -0.55 8.40 8.28 1dvpA1 ALA 116 HA -0.28 0.19 0.46 -0.75 4.34 3.95 1dvpA1 ALA 116 HB3 -0.82 -0.04 0.02 -0.04 1.41 0.53 1dvpA1 PHE 117 H -0.03 0.58 -0.11 -0.55 8.34 8.22 1dvpA1 PHE 117 HA -0.09 0.12 0.80 -0.75 4.62 4.70 1dvpA1 PHE 117 HB2 -0.19 0.06 0.06 -0.04 3.15 3.05 1dvpA1 PHE 117 HB3 0.04 -0.10 0.19 -0.04 3.06 3.14 1dvpA1 PHE 117 HD2 -0.15 0.13 0.04 -0.04 7.28 7.26 1dvpA1 PHE 117 HE2 -0.50 -0.03 -0.04 -0.04 7.38 6.77 1dvpA1 PHE 117 HZ -0.79 0.05 -0.05 -0.04 7.32 6.49 1dvpA1 ARG 118 H -0.07 0.44 -0.70 -0.55 8.46 7.59 1dvpA1 ARG 118 HA -0.06 0.05 0.38 -0.75 4.34 3.96 1dvpA1 ARG 118 HB2 -0.10 -0.11 0.11 -0.04 1.90 1.75 1dvpA1 ARG 118 HB3 -0.12 0.11 0.23 -0.04 1.80 1.97 1dvpA1 ARG 118 HG2 -0.03 0.15 0.10 -0.04 1.67 1.84 1dvpA1 ARG 118 HG3 -0.03 -0.10 -0.15 -0.04 1.67 1.36 1dvpA1 ARG 118 HD2 0.08 0.10 0.10 -0.04 3.22 3.45 1dvpA1 ARG 118 HD3 0.03 -0.05 -0.00 -0.04 3.22 3.16 1dvpA1 SER 119 H -0.02 0.17 -0.26 -0.55 8.46 7.81 1dvpA1 SER 119 HA -0.01 0.19 0.79 -0.75 4.49 4.71 1dvpA1 SER 119 HB2 -0.01 0.04 0.06 -0.04 3.95 4.00 1dvpA1 SER 119 HB3 -0.00 -0.06 0.18 -0.04 3.93 4.01 1dvpA1 SER 120 H 0.04 0.57 -0.34 -0.55 8.46 8.18 1dvpA1 SER 120 HA 0.01 0.06 0.88 -0.75 4.49 4.69 1dvpA1 SER 120 HB2 0.19 0.01 0.04 -0.04 3.95 4.15 1dvpA1 SER 120 HB3 0.23 0.25 0.18 -0.04 3.93 4.54 1dvpA1 ASP 121 H -0.06 0.10 0.16 -0.55 8.40 8.05 1dvpA1 ASP 121 HA -0.07 0.15 0.41 -0.75 4.63 4.36 1dvpA1 ASP 121 HB2 -0.07 -0.05 0.20 -0.04 2.71 2.76 1dvpA1 ASP 121 HB3 -0.09 0.01 0.00 -0.04 2.70 2.58 1dvpA1 LYS 122 H -0.26 0.02 0.02 -0.55 8.42 7.65 1dvpA1 LYS 122 HA -0.26 0.03 0.31 -0.75 4.32 3.64 1dvpA1 LYS 122 HB2 -0.98 -0.04 0.08 -0.04 1.87 0.89 1dvpA1 LYS 122 HB3 -1.02 0.04 -0.03 -0.04 1.79 0.74 1dvpA1 LYS 122 HG2 -0.17 0.02 0.06 -0.04 1.46 1.33 1dvpA1 LYS 122 HG3 -0.19 -0.04 0.08 -0.04 1.46 1.28 1dvpA1 LYS 122 HD2 -0.03 0.02 0.00 -0.04 1.69 1.64 1dvpA1 LYS 122 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.62 1dvpA1 LYS 122 HE2 -0.07 0.01 0.01 -0.04 2.99 2.91 1dvpA1 LYS 122 HE3 0.12 -0.02 0.01 -0.04 2.99 3.06 1dvpA1 TYR 123 H -0.50 0.11 -0.41 -0.55 8.29 6.93 1dvpA1 TYR 123 HA -0.10 0.09 1.01 -0.75 4.56 4.81 1dvpA1 TYR 123 HB2 -0.27 0.11 0.05 -0.04 3.06 2.92 1dvpA1 TYR 123 HB3 -0.47 -0.08 0.06 -0.04 2.98 2.45 1dvpA1 TYR 123 HD2 -0.05 0.12 -0.08 -0.04 7.15 7.11 1dvpA1 TYR 123 HE2 0.10 0.03 -0.12 -0.04 6.85 6.82 1dvpA1 GLN 124 H 0.02 -0.22 0.28 -0.55 8.47 8.00 1dvpA1 GLN 124 HA -0.02 0.09 0.43 -0.75 4.36 4.11 1dvpA1 GLN 124 HB2 -0.02 0.07 0.21 -0.04 2.15 2.36 1dvpA1 GLN 124 HB3 -0.03 0.29 -0.45 -0.04 2.02 1.78 1dvpA1 GLN 124 HG2 -0.02 0.07 -0.11 -0.04 2.40 2.31 1dvpA1 GLN 124 HG3 -0.00 -0.08 -0.36 -0.04 2.39 1.91 1dvpA1 GLN 124 HE21 -0.01 0.00 -0.05 -0.04 6.97 6.87 1dvpA1 GLN 124 HE22 -0.00 0.00 -0.08 -0.04 7.69 7.56 1dvpA1 ALA 125 H 0.03 0.11 0.20 -0.55 8.40 8.20 1dvpA1 ALA 125 HA 0.04 0.10 0.41 -0.75 4.34 4.13 1dvpA1 ALA 125 HB3 0.07 0.04 -0.03 -0.04 1.41 1.45 1dvpA1 ILE 126 H 0.01 -0.04 -0.49 -0.55 8.25 7.18 1dvpA1 ILE 126 HA 0.14 0.13 0.47 -0.75 4.18 4.17 1dvpA1 ILE 126 HB -0.03 0.10 -0.15 -0.04 1.89 1.76 1dvpA1 ILE 126 HG12 -0.11 0.02 -0.06 -0.04 1.49 1.30 1dvpA1 ILE 126 HG13 -0.12 -0.26 -0.01 -0.04 1.21 0.79 1dvpA1 ILE 126 HG23 0.20 0.03 -0.07 -0.04 0.93 1.05 1dvpA1 ILE 126 HD13 -0.95 0.06 -0.10 -0.04 0.88 -0.16 1dvpA1 LYS 127 H -0.02 0.08 -0.10 -0.55 8.42 7.83 1dvpA1 LYS 127 HA -0.06 0.07 0.36 -0.75 4.32 3.93 1dvpA1 LYS 127 HB2 -0.08 0.10 0.14 -0.04 1.87 1.99 1dvpA1 LYS 127 HB3 -0.04 0.10 0.17 -0.04 1.79 1.98 1dvpA1 LYS 127 HG2 -0.06 -0.04 -0.22 -0.04 1.46 1.09 1dvpA1 LYS 127 HG3 -0.12 -0.02 0.05 -0.04 1.46 1.33 1dvpA1 LYS 127 HD2 -0.09 -0.03 -0.00 -0.04 1.69 1.53 1dvpA1 LYS 127 HD3 -0.11 0.09 0.04 -0.04 1.68 1.66 1dvpA1 LYS 127 HE2 -0.05 0.06 0.04 -0.04 2.99 3.00 1dvpA1 LYS 127 HE3 -0.04 0.00 0.06 -0.04 2.99 2.96 1dvpA1 ASP 128 H 0.01 0.41 -0.33 -0.55 8.40 7.94 1dvpA1 ASP 128 HA 0.01 0.08 0.58 -0.75 4.63 4.53 1dvpA1 ASP 128 HB2 0.03 0.04 0.07 -0.04 2.71 2.81 1dvpA1 ASP 128 HB3 0.03 -0.02 -0.01 -0.04 2.70 2.65 1dvpA1 THR 129 H 0.07 0.41 -0.19 -0.55 8.28 8.02 1dvpA1 THR 129 HA 0.10 -0.00 0.39 -0.75 4.39 4.12 1dvpA1 THR 129 HB 0.16 0.12 0.16 -0.04 4.32 4.72 1dvpA1 THR 129 HG23 0.19 0.00 -0.07 -0.04 1.22 1.31 1dvpA1 MET 130 H 0.04 0.41 -0.44 -0.55 8.47 7.93 1dvpA1 MET 130 HA 0.14 0.06 0.43 -0.75 4.52 4.39 1dvpA1 MET 130 HB2 -0.09 0.05 -0.02 -0.04 2.15 2.04 1dvpA1 MET 130 HB3 -0.13 0.15 0.03 -0.04 2.03 2.04 1dvpA1 MET 130 HG2 -0.53 -0.02 -0.11 -0.04 2.63 1.92 1dvpA1 MET 130 HG3 -1.16 -0.01 -0.03 -0.04 2.56 1.32 1dvpA1 MET 130 HE3 -0.76 -0.00 -0.04 -0.04 2.10 1.26 1dvpA1 THR 131 H 0.00 0.27 -0.22 -0.55 8.28 7.79 1dvpA1 THR 131 HA 0.00 0.02 0.35 -0.75 4.39 4.01 1dvpA1 THR 131 HB 0.03 0.09 0.22 -0.04 4.32 4.61 1dvpA1 THR 131 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.14 1dvpA1 ILE 132 H 0.06 0.63 -0.08 -0.55 8.25 8.31 1dvpA1 ILE 132 HA 0.07 0.01 0.36 -0.75 4.18 3.87 1dvpA1 ILE 132 HB 0.09 0.11 0.09 -0.04 1.89 2.15 1dvpA1 ILE 132 HG12 0.05 -0.05 0.01 -0.04 1.49 1.46 1dvpA1 ILE 132 HG13 0.05 0.24 0.08 -0.04 1.21 1.54 1dvpA1 ILE 132 HG23 0.08 -0.01 -0.08 -0.04 0.93 0.88 1dvpA1 ILE 132 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.83 1dvpA1 LEU 133 H 0.16 0.48 -0.28 -0.55 8.37 8.18 1dvpA1 LEU 133 HA 0.26 0.03 0.56 -0.75 4.35 4.44 1dvpA1 LEU 133 HB2 0.42 0.06 0.15 -0.04 1.64 2.24 1dvpA1 LEU 133 HB3 0.21 -0.05 -0.01 -0.04 1.64 1.75 1dvpA1 LEU 133 HG 0.15 0.01 0.05 -0.04 1.64 1.81 1dvpA1 LEU 133 HD13 0.23 -0.02 -0.16 -0.04 0.93 0.94 1dvpA1 LEU 133 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.72 1dvpA1 LYS 134 H 0.20 0.86 -0.02 -0.55 8.42 8.90 1dvpA1 LYS 134 HA 0.30 0.27 0.55 -0.75 4.32 4.69 1dvpA1 LYS 134 HB2 0.06 0.13 0.13 -0.04 1.87 2.15 1dvpA1 LYS 134 HB3 0.09 -0.08 0.03 -0.04 1.79 1.79 1dvpA1 LYS 134 HG2 0.29 0.02 0.06 -0.04 1.46 1.78 1dvpA1 LYS 134 HG3 0.03 -0.02 -0.03 -0.04 1.46 1.40 1dvpA1 LYS 134 HD2 -0.26 -0.04 -0.03 -0.04 1.69 1.32 1dvpA1 LYS 134 HD3 -0.11 -0.01 -0.06 -0.04 1.68 1.46 1dvpA1 LYS 134 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 1dvpA1 LYS 134 HE3 0.05 0.02 0.01 -0.04 2.99 3.03 1dvpA1 ALA 135 H 0.12 0.28 -0.36 -0.55 8.40 7.88 1dvpA1 ALA 135 HA 0.06 0.07 0.63 -0.75 4.34 4.34 1dvpA1 ALA 135 HB3 0.05 -0.03 0.07 -0.04 1.41 1.46 1dvpA1 LYS 136 H 0.12 0.29 -0.22 -0.55 8.42 8.05 1dvpA1 LYS 136 HA 0.04 0.04 0.56 -0.75 4.32 4.21 1dvpA1 LYS 136 HB2 0.11 0.07 0.17 -0.04 1.87 2.18 1dvpA1 LYS 136 HB3 0.20 -0.00 0.19 -0.04 1.79 2.14 1dvpA1 LYS 136 HG2 -0.02 -0.01 0.18 -0.04 1.46 1.58 1dvpA1 LYS 136 HG3 0.05 -0.05 0.10 -0.04 1.46 1.51 1dvpA1 LYS 136 HD2 0.25 0.01 -0.00 -0.04 1.69 1.90 1dvpA1 LYS 136 HD3 0.10 -0.03 0.01 -0.04 1.68 1.72 1dvpA1 LYS 136 HE2 0.20 0.04 -0.05 -0.04 2.99 3.14 1dvpA1 LYS 136 HE3 0.16 -0.03 -0.04 -0.04 2.99 3.03 1dvpA1 GLY 137 H 0.06 0.21 -0.69 -0.55 8.43 7.47 1dvpA1 GLY 137 HA2 -0.00 -0.01 0.20 -0.51 4.01 3.69 1dvpA1 GLY 137 HA3 -0.07 0.15 0.81 -0.51 4.01 4.38 1dvpA1 HIS 138 H 0.07 0.26 -0.12 -0.55 8.41 8.07 1dvpA1 HIS 138 HA -0.04 -0.02 0.44 -0.75 4.63 4.25 1dvpA1 HIS 138 HB2 0.02 0.21 0.03 -0.04 3.26 3.48 1dvpA1 HIS 138 HB3 -0.23 -0.01 -0.12 -0.04 3.20 2.79 1dvpA1 HIS 138 HD2 0.03 -0.03 0.04 -0.04 6.97 6.97 1dvpA1 HIS 138 HE1 -0.04 0.05 -0.03 -0.04 7.75 7.68 1dvpA1 THR 139 H 0.01 0.11 0.18 -0.55 8.28 8.03 1dvpA1 THR 139 HA 0.12 0.13 0.74 -0.75 4.39 4.62 1dvpA1 THR 139 HB 0.00 -0.06 0.10 -0.04 4.32 4.32 1dvpA1 THR 139 HG23 0.04 0.01 -0.13 -0.04 1.22 1.10 1dvpA1 PHE 140 H 0.29 0.13 0.11 -0.55 8.34 8.33 1dvpA1 PHE 140 HA 0.02 0.18 0.80 -0.75 4.62 4.87 1dvpA1 PHE 140 HB2 0.04 -0.04 0.07 -0.04 3.15 3.17 1dvpA1 PHE 140 HB3 0.02 0.08 -0.05 -0.04 3.06 3.07 1dvpA1 PHE 140 HD2 0.03 0.06 -0.12 -0.04 7.28 7.21 1dvpA1 PHE 140 HE2 0.04 0.02 -0.12 -0.04 7.38 7.28 1dvpA1 PHE 140 HZ 0.03 -0.04 -0.07 -0.04 7.32 7.20 1dvpA1 PRO 141 HA 0.03 0.03 0.33 -0.51 4.44 4.32 1dvpA1 PRO 141 HB2 0.04 0.07 -0.06 -0.04 2.28 2.28 1dvpA1 PRO 141 HB3 0.01 -0.01 0.11 -0.04 2.02 2.08 1dvpA1 PRO 141 HG2 -0.00 0.04 0.06 -0.04 2.03 2.08 1dvpA1 PRO 141 HG3 -0.02 0.04 0.07 -0.04 2.03 2.07 1dvpA1 PRO 141 HD2 0.20 0.11 -0.04 -0.04 3.68 3.90 1dvpA1 PRO 141 HD3 -0.08 0.17 0.15 -0.04 3.65 3.85 1dvpA1 GLU 142 H 0.01 0.07 0.12 -0.55 8.60 8.26 1dvpA1 GLU 142 HA 0.01 0.08 0.54 -0.75 4.29 4.17 1dvpA1 GLU 142 HB2 -0.00 -0.05 0.13 -0.04 2.09 2.13 1dvpA1 GLU 142 HB3 -0.01 0.11 -0.04 -0.04 1.99 2.01 1dvpA1 GLU 142 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 1dvpA1 GLU 142 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 1dvpA1 LEU 143 H -0.03 0.10 0.16 -0.55 8.37 8.05 1dvpA1 LEU 143 HA -0.08 0.06 0.43 -0.75 4.35 4.01 1dvpA1 LEU 143 HB2 -0.13 0.04 0.11 -0.04 1.64 1.62 1dvpA1 LEU 143 HB3 -0.15 -0.01 -0.03 -0.04 1.64 1.42 1dvpA1 LEU 143 HG -0.61 0.03 -0.02 -0.04 1.64 1.00 1dvpA1 LEU 143 HD13 -0.29 -0.03 -0.04 -0.04 0.93 0.52 1dvpA1 LEU 143 HD23 -0.24 0.02 -0.04 -0.04 0.89 0.59 1dvpA1 ARG 144 H -0.08 0.02 0.17 -0.55 8.46 8.02 1dvpA1 ARG 144 HA -0.04 0.21 0.91 -0.75 4.34 4.67 1dvpA1 ARG 144 HB2 -0.02 0.05 -0.01 -0.04 1.90 1.87 1dvpA1 ARG 144 HB3 -0.02 0.01 -0.02 -0.04 1.80 1.73 1dvpA1 ARG 144 HG2 -0.02 0.02 0.00 -0.04 1.67 1.64 1dvpA1 ARG 144 HG3 -0.01 -0.01 -0.01 -0.04 1.67 1.60 1dvpA1 ARG 144 HD2 -0.02 0.01 0.18 -0.04 3.22 3.35 1dvpA1 ARG 144 HD3 -0.01 -0.03 0.05 -0.04 3.22 3.19 1dvpA1 GLU 145 H -0.09 0.03 0.06 -0.55 8.60 8.05 1dvpA1 GLU 145 HA -0.03 0.27 0.75 -0.75 4.29 4.53 1dvpA1 GLU 145 HB2 -0.03 0.00 0.07 -0.04 2.09 2.09 1dvpA1 GLU 145 HB3 -0.00 0.14 0.11 -0.04 1.99 2.19 1dvpA1 GLU 145 HG2 0.00 -0.16 -0.17 -0.04 2.34 1.97 1dvpA1 GLU 145 HG3 0.05 0.04 -0.05 -0.04 2.34 2.33 1dvpA1 MET 149 HA -0.42 -0.10 0.35 -0.75 4.52 3.60 1dvpA1 MET 149 HB2 -0.17 0.04 0.16 -0.04 2.15 2.15 1dvpA1 MET 149 HB3 -0.04 -0.07 0.04 -0.04 2.03 1.92 1dvpA1 MET 149 HG2 0.03 -0.05 0.05 -0.04 2.63 2.62 1dvpA1 MET 149 HG3 0.15 0.18 0.18 -0.04 2.56 3.02 1dvpA1 MET 149 HE3 -0.22 0.00 0.00 -0.04 2.10 1.84 1dvpA1 PHE 150 H 0.05 0.12 0.13 -0.55 8.34 8.10 1dvpA1 PHE 150 HA 0.01 0.19 0.90 -0.75 4.62 4.98 1dvpA1 PHE 150 HB2 0.07 0.06 -0.01 -0.04 3.15 3.23 1dvpA1 PHE 150 HB3 0.05 0.01 -0.07 -0.04 3.06 3.01 1dvpA1 PHE 150 HD2 0.09 -0.01 0.04 -0.04 7.28 7.37 1dvpA1 PHE 150 HE2 0.29 -0.03 -0.08 -0.04 7.38 7.52 1dvpA1 PHE 150 HZ 0.24 0.01 -0.22 -0.04 7.32 7.30 1dvpA1 THR 151 H 0.15 0.17 0.15 -0.55 8.28 8.20 1dvpA1 THR 151 HA 0.09 0.11 0.88 -0.75 4.39 4.72 1dvpA1 THR 151 HB 0.05 -0.00 0.07 -0.04 4.32 4.40 1dvpA1 THR 151 HG23 0.07 -0.01 -0.05 -0.04 1.22 1.19 1dvpA1 ALA 152 H 0.01 0.06 0.12 -0.55 8.40 8.05 1dvpA1 ALA 152 HA -0.07 0.08 0.20 -0.75 4.34 3.80 1dvpA1 ALA 152 HB3 -0.00 0.01 0.06 -0.04 1.41 1.43 1dvpA1 ASP 153 H 0.02 0.09 0.06 -0.55 8.40 8.02 1dvpA1 ASP 153 HA 0.10 0.07 0.49 -0.75 4.63 4.54 1dvpA1 ASP 153 HB2 0.06 -0.08 0.24 -0.04 2.71 2.89 1dvpA1 ASP 153 HB3 0.07 0.36 0.17 -0.04 2.70 3.26 1dvpA1 THR 154 H 0.00 0.43 0.14 -0.55 8.28 8.30 1dvpA1 THR 154 HA -0.12 0.05 0.48 -0.75 4.39 4.05 1dvpA1 THR 154 HB -0.06 -0.02 -0.16 -0.04 4.32 4.05 1dvpA1 THR 154 HG23 -0.09 0.03 -0.10 -0.04 1.22 1.02 1dvpA1 ALA 155 H -0.37 0.09 0.10 -0.55 8.40 7.67 1dvpA1 ALA 155 HA -1.15 0.10 0.49 -0.75 4.34 3.03 1dvpA1 ALA 155 HB3 -0.10 0.00 0.10 -0.04 1.41 1.37 1dvpA1 PRO 156 HA 0.02 -0.02 0.35 -0.51 4.44 4.28 1dvpA1 PRO 156 HB2 0.05 0.10 -0.02 -0.04 2.28 2.37 1dvpA1 PRO 156 HB3 0.04 -0.00 0.13 -0.04 2.02 2.14 1dvpA1 PRO 156 HG2 0.07 0.01 -0.49 -0.04 2.03 1.58 1dvpA1 PRO 156 HG3 0.04 -0.13 -0.49 -0.04 2.03 1.40 1dvpA1 PRO 156 HD2 0.00 0.08 0.07 -0.04 3.68 3.79 1dvpA1 PRO 156 HD3 -0.04 0.21 0.23 -0.04 3.65 4.01 1dvpA1 ASN 157 H 0.09 0.02 0.13 -0.55 8.53 8.22 1dvpA1 ASN 157 HA 0.19 0.09 0.42 -0.75 4.76 4.71 1dvpA1 ASN 157 HB2 0.10 -0.02 -0.05 -0.04 2.88 2.86 1dvpA1 ASN 157 HB3 0.09 -0.03 0.08 -0.04 2.79 2.88 1dvpA1 ASN 157 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 1dvpA1 ASN 157 HD22 0.04 -0.02 0.00 -0.04 7.74 7.72 1dvpA1 TRP 158 H 0.35 0.10 0.12 -0.55 7.97 7.99 1dvpA1 TRP 158 HA 0.07 0.30 0.97 -0.75 4.62 5.22 1dvpA1 TRP 158 HB2 -0.21 -0.08 0.18 -0.04 3.23 3.07 1dvpA1 TRP 158 HB3 -0.48 0.04 0.03 -0.04 3.23 2.78 1dvpA1 TRP 158 HD1 -0.05 -0.37 -0.82 -0.04 7.22 5.95 1dvpA1 TRP 158 HE1 -0.05 0.18 -0.12 -0.04 10.20 10.16 1dvpA1 TRP 158 HE3 -0.82 -0.02 -0.04 -0.04 7.59 6.66 1dvpA1 TRP 158 HZ2 -0.00 0.04 -0.03 -0.04 7.44 7.40 1dvpA1 TRP 158 HZ3 -0.04 -0.05 -0.04 -0.04 7.13 6.96 1dvpA1 TRP 158 HH2 0.01 -0.03 -0.06 -0.04 7.19 7.07 1dvpA1 ALA 159 H 0.11 0.46 0.21 -0.55 8.40 8.64 1dvpA1 ALA 159 HA 0.10 0.04 0.46 -0.75 4.34 4.18 1dvpA1 ALA 159 HB3 -0.02 -0.02 0.13 -0.04 1.41 1.46 1dvpA1 ASP 160 H 0.04 0.15 0.22 -0.55 8.40 8.27 1dvpA1 ASP 160 HA 0.02 0.17 0.72 -0.75 4.63 4.78 1dvpA1 ASP 160 HB2 0.08 0.08 -0.01 -0.04 2.71 2.81 1dvpA1 ASP 160 HB3 0.04 -0.02 0.01 -0.04 2.70 2.69 1dvpA1 GLY 161 H 0.02 0.30 0.18 -0.55 8.43 8.38 1dvpA1 GLY 161 HA2 0.03 0.04 0.39 -0.51 4.01 3.96 1dvpA1 GLY 161 HA3 0.04 0.14 0.48 -0.51 4.01 4.16 1dvpA1 ARG 162 H 0.03 0.15 0.16 -0.55 8.46 8.24 1dvpA1 ARG 162 HA 0.19 0.25 0.97 -0.75 4.34 4.99 1dvpA1 VAL 163 H -0.05 0.12 -0.01 -0.55 8.24 7.74 1dvpA1 VAL 163 HA -0.59 0.23 0.81 -0.75 4.13 3.82 1dvpA1 VAL 163 HB -0.23 0.13 -0.23 -0.04 2.12 1.75 1dvpA1 VAL 163 HG13 -0.13 -0.03 -0.23 -0.04 0.97 0.54 1dvpA1 VAL 163 HG23 -0.11 -0.01 -0.17 -0.04 0.95 0.61 1dvpA1 CYS 164 H -0.63 0.64 -0.00 -0.55 8.50 7.95 1dvpA1 CYS 164 HA -0.12 0.13 0.36 -0.75 4.58 4.20 1dvpA1 CYS 164 HB2 -0.14 0.07 0.07 -0.04 2.97 2.93 1dvpA1 CYS 164 HB3 -0.18 -0.09 0.17 -0.04 2.97 2.82 1dvpA1 HIS 165 H -0.30 0.62 0.37 -0.55 8.41 8.57 1dvpA1 HIS 165 HA -0.20 0.10 0.22 -0.75 4.63 3.99 1dvpA1 HIS 165 HB2 -0.61 0.13 0.22 -0.04 3.26 2.96 1dvpA1 HIS 165 HB3 -1.14 -0.13 0.10 -0.04 3.20 1.98 1dvpA1 HIS 165 HD2 0.07 -0.09 -0.08 -0.04 6.97 6.82 1dvpA1 HIS 165 HE1 -0.04 0.03 0.03 -0.04 7.75 7.72 1dvpA1 ARG 166 H 0.11 -0.08 -0.18 -0.55 8.46 7.75 1dvpA1 ARG 166 HA -0.03 0.26 0.72 -0.75 4.34 4.54 1dvpA1 ARG 166 HB2 0.44 -0.05 0.10 -0.04 1.90 2.35 1dvpA1 ARG 166 HB3 0.22 -0.13 0.15 -0.04 1.80 2.01 1dvpA1 ARG 166 HG2 0.05 0.07 -0.16 -0.04 1.67 1.59 1dvpA1 ARG 166 HG3 0.07 0.06 0.05 -0.04 1.67 1.81 1dvpA1 ARG 166 HD2 0.07 -0.17 0.10 -0.04 3.22 3.19 1dvpA1 ARG 166 HD3 0.05 0.01 0.06 -0.04 3.22 3.30 1dvpA1 CYS 167 H 0.03 -0.09 0.04 -0.55 8.50 7.93 1dvpA1 CYS 167 HA -0.03 0.30 0.68 -0.75 4.58 4.77 1dvpA1 CYS 167 HB2 -0.02 0.10 0.11 -0.04 2.97 3.12 1dvpA1 CYS 167 HB3 0.01 -0.02 0.05 -0.04 2.97 2.96 1dvpA1 ARG 168 H -0.10 0.36 -0.16 -0.55 8.46 8.01 1dvpA1 ARG 168 HA -0.15 0.15 0.18 -0.75 4.34 3.76 1dvpA1 ARG 168 HB2 -0.08 0.14 0.19 -0.04 1.90 2.11 1dvpA1 ARG 168 HB3 -0.09 -0.06 0.11 -0.04 1.80 1.71 1dvpA1 ARG 168 HG2 -0.08 0.05 -0.60 -0.04 1.67 1.00 1dvpA1 ARG 168 HG3 -0.08 -0.03 -0.11 -0.04 1.67 1.41 1dvpA1 ARG 168 HD2 -0.13 0.11 -0.22 -0.04 3.22 2.93 1dvpA1 ARG 168 HD3 -0.13 0.10 -0.12 -0.04 3.22 3.02 1dvpA1 VAL 169 H -0.12 -0.10 -0.28 -0.55 8.24 7.19 1dvpA1 VAL 169 HA -0.11 0.13 0.37 -0.75 4.13 3.77 1dvpA1 VAL 169 HB -0.07 0.02 0.03 -0.04 2.12 2.06 1dvpA1 VAL 169 HG13 -0.14 -0.05 -0.10 -0.04 0.97 0.64 1dvpA1 VAL 169 HG23 -0.06 0.06 -0.02 -0.04 0.95 0.90 1dvpA1 GLU 170 H -0.12 0.11 0.19 -0.55 8.60 8.23 1dvpA1 GLU 170 HA -0.25 0.14 0.66 -0.75 4.29 4.08 1dvpA1 GLU 170 HB2 -0.07 -0.08 0.15 -0.04 2.09 2.05 1dvpA1 GLU 170 HB3 -0.08 0.13 0.07 -0.04 1.99 2.07 1dvpA1 GLU 170 HG2 -0.10 0.04 0.02 -0.04 2.34 2.26 1dvpA1 GLU 170 HG3 -0.08 -0.03 0.10 -0.04 2.34 2.29 1dvpA1 PHE 171 H -0.27 0.44 0.26 -0.55 8.34 8.22 1dvpA1 PHE 171 HA -0.05 0.13 0.47 -0.75 4.62 4.42 1dvpA1 PHE 171 HB2 -0.11 0.01 0.06 -0.04 3.15 3.07 1dvpA1 PHE 171 HB3 -0.11 0.05 0.03 -0.04 3.06 2.99 1dvpA1 PHE 171 HD2 -0.06 0.17 -0.25 -0.04 7.28 7.10 1dvpA1 PHE 171 HE2 -0.04 0.00 -0.61 -0.04 7.38 6.69 1dvpA1 PHE 171 HZ -0.08 -0.15 -0.58 -0.04 7.32 6.47 1dvpA1 THR 172 H 0.09 0.32 0.16 -0.55 8.28 8.31 1dvpA1 THR 172 HA -0.12 0.23 0.74 -0.75 4.39 4.48 1dvpA1 THR 172 HB 0.05 -0.08 0.20 -0.04 4.32 4.45 1dvpA1 THR 172 HG23 0.01 0.08 -0.08 -0.04 1.22 1.19 1dvpA1 PHE 173 H 0.09 0.17 0.13 -0.55 8.34 8.17 1dvpA1 PHE 173 HA 0.01 0.16 0.52 -0.75 4.62 4.56 1dvpA1 PHE 173 HB2 0.02 -0.03 0.10 -0.04 3.15 3.20 1dvpA1 PHE 173 HB3 0.01 0.05 0.06 -0.04 3.06 3.14 1dvpA1 PHE 173 HD2 0.01 -0.00 0.04 -0.04 7.28 7.29 1dvpA1 PHE 173 HE2 0.01 0.02 -0.01 -0.04 7.38 7.35 1dvpA1 PHE 173 HZ 0.01 0.02 -0.02 -0.04 7.32 7.29 1dvpA1 THR 174 H 0.12 -0.05 -0.15 -0.55 8.28 7.65 1dvpA1 THR 174 HA 0.09 0.26 0.81 -0.75 4.39 4.80 1dvpA1 THR 174 HB 0.08 -0.04 0.05 -0.04 4.32 4.37 1dvpA1 THR 174 HG23 0.06 0.01 -0.06 -0.04 1.22 1.19 1dvpA1 ASN 175 H 0.07 -0.03 -0.18 -0.55 8.53 7.84 1dvpA1 ASN 175 HA 0.11 0.14 0.69 -0.75 4.76 4.94 1dvpA1 ASN 175 HB2 0.07 0.00 0.06 -0.04 2.88 2.97 1dvpA1 ASN 175 HB3 0.09 -0.03 0.25 -0.04 2.79 3.05 1dvpA1 ASN 175 HD21 0.04 -0.07 -0.01 -0.04 7.03 6.94 1dvpA1 ASN 175 HD22 0.03 0.06 0.01 -0.04 7.74 7.80 1dvpA1 ARG 176 H 0.06 0.28 -0.27 -0.55 8.46 7.97 1dvpA1 ARG 176 HA -0.13 0.14 0.51 -0.75 4.34 4.11 1dvpA1 ARG 176 HB2 -0.21 -0.04 0.08 -0.04 1.90 1.68 1dvpA1 ARG 176 HB3 -0.05 0.10 -0.09 -0.04 1.80 1.71 1dvpA1 ARG 176 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.60 1dvpA1 ARG 176 HG3 -0.36 0.08 -0.24 -0.04 1.67 1.11 1dvpA1 ARG 176 HD2 -0.13 0.02 -0.01 -0.04 3.22 3.06 1dvpA1 ARG 176 HD3 -0.02 0.03 0.01 -0.04 3.22 3.20 1dvpA1 LYS 177 H -0.62 0.10 0.10 -0.55 8.42 7.44 1dvpA1 LYS 177 HA -0.76 0.17 0.41 -0.75 4.32 3.38 1dvpA1 LYS 177 HB2 -0.68 -0.02 -0.01 -0.04 1.87 1.12 1dvpA1 LYS 177 HB3 -1.78 0.00 -0.02 -0.04 1.79 -0.05 1dvpA1 LYS 177 HG2 -0.47 -0.06 0.09 -0.04 1.46 0.98 1dvpA1 LYS 177 HG3 -0.34 0.03 -0.15 -0.04 1.46 0.96 1dvpA1 LYS 177 HD2 -0.19 -0.00 -0.00 -0.04 1.69 1.46 1dvpA1 LYS 177 HD3 -0.25 0.02 -0.02 -0.04 1.68 1.39 1dvpA1 LYS 177 HE2 -0.17 0.05 0.09 -0.04 2.99 2.92 1dvpA1 LYS 177 HE3 -0.94 -0.06 -0.04 -0.04 2.99 1.92 1dvpA1 HIS 178 H -0.13 0.31 0.30 -0.55 8.41 8.35 1dvpA1 HIS 178 HA 0.00 0.13 0.65 -0.75 4.63 4.66 1dvpA1 HIS 178 HB2 0.04 -0.03 -0.13 -0.04 3.26 3.11 1dvpA1 HIS 178 HB3 0.03 0.05 -0.03 -0.04 3.20 3.21 1dvpA1 HIS 178 HD2 0.05 -0.08 -0.28 -0.04 6.97 6.61 1dvpA1 HIS 178 HE1 0.02 -0.03 -0.05 -0.04 7.75 7.65 1dvpA1 HIS 179 H 0.23 0.17 0.08 -0.55 8.41 8.35 1dvpA1 HIS 179 HA -0.04 0.29 1.02 -0.75 4.63 5.15 1dvpA1 HIS 179 HB2 -0.51 -0.05 -0.01 -0.04 3.26 2.65 1dvpA1 HIS 179 HB3 -1.04 0.12 -0.13 -0.04 3.20 2.10 1dvpA1 HIS 179 HD2 -0.09 0.23 -0.09 -0.04 6.97 6.97 1dvpA1 HIS 179 HE1 0.09 -0.06 -0.09 -0.04 7.75 7.65 1dvpA1 CYS 180 H 0.05 0.56 0.15 -0.55 8.50 8.71 1dvpA1 CYS 180 HA -0.14 0.16 0.46 -0.75 4.58 4.31 1dvpA1 CYS 180 HB2 -0.32 0.03 0.06 -0.04 2.97 2.70 1dvpA1 CYS 180 HB3 0.05 -0.03 0.18 -0.04 2.97 3.13 1dvpA1 ARG 181 H -0.09 0.67 0.27 -0.55 8.46 8.76 1dvpA1 ARG 181 HA -0.24 0.15 0.38 -0.75 4.34 3.88 1dvpA1 ARG 181 HB2 0.07 0.13 0.08 -0.04 1.90 2.13 1dvpA1 ARG 181 HB3 0.20 0.01 0.03 -0.04 1.80 2.00 1dvpA1 ARG 181 HG2 0.23 -0.04 0.01 -0.04 1.67 1.83 1dvpA1 ARG 181 HG3 0.50 0.02 -0.00 -0.04 1.67 2.14 1dvpA1 ARG 181 HD2 -0.12 0.00 -0.19 -0.04 3.22 2.88 1dvpA1 ARG 181 HD3 0.04 0.19 0.15 -0.04 3.22 3.56 1dvpA1 ASN 182 H -0.02 -0.10 -0.18 -0.55 8.53 7.68 1dvpA1 ASN 182 HA 0.28 0.26 0.80 -0.75 4.76 5.35 1dvpA1 ASN 182 HB2 -0.00 0.03 0.02 -0.04 2.88 2.89 1dvpA1 ASN 182 HB3 0.00 -0.18 0.05 -0.04 2.79 2.62 1dvpA1 ASN 182 HD21 -0.02 0.07 -0.06 -0.04 7.03 6.98 1dvpA1 ASN 182 HD22 0.00 -0.15 -0.09 -0.04 7.74 7.47 1dvpA1 CYS 183 H -0.02 -0.12 -0.02 -0.55 8.50 7.80 1dvpA1 CYS 183 HA 0.05 0.38 1.02 -0.75 4.58 5.27 1dvpA1 CYS 183 HB2 0.03 0.08 0.13 -0.04 2.97 3.17 1dvpA1 CYS 183 HB3 0.05 0.01 -0.02 -0.04 2.97 2.98 1dvpA1 GLY 184 H -0.20 0.26 -0.03 -0.55 8.43 7.91 1dvpA1 GLY 184 HA2 -0.88 0.08 0.29 -0.51 4.01 2.99 1dvpA1 GLY 184 HA3 -0.18 0.44 0.37 -0.51 4.01 4.13 1dvpA1 GLN 185 H -0.00 -0.08 -0.36 -0.55 8.47 7.47 1dvpA1 GLN 185 HA -0.19 0.12 0.61 -0.75 4.36 4.15 1dvpA1 GLN 185 HB2 -0.11 -0.13 0.02 -0.04 2.15 1.89 1dvpA1 GLN 185 HB3 -0.86 0.04 0.03 -0.04 2.02 1.19 1dvpA1 GLN 185 HG2 -0.31 0.11 -0.01 -0.04 2.40 2.15 1dvpA1 GLN 185 HG3 -1.11 -0.01 0.02 -0.04 2.39 1.25 1dvpA1 GLN 185 HE21 -0.17 0.02 0.05 -0.04 6.97 6.83 1dvpA1 GLN 185 HE22 -0.30 0.03 0.03 -0.04 7.69 7.40 1dvpA1 VAL 186 H -0.34 0.16 0.13 -0.55 8.24 7.64 1dvpA1 VAL 186 HA -0.26 0.33 0.72 -0.75 4.13 4.17 1dvpA1 VAL 186 HB -0.23 -0.05 -0.07 -0.04 2.12 1.73 1dvpA1 VAL 186 HG13 -0.62 0.06 -0.15 -0.04 0.97 0.21 1dvpA1 VAL 186 HG23 -0.03 -0.01 -0.19 -0.04 0.95 0.68 1dvpA1 PHE 187 H 0.21 0.73 0.36 -0.55 8.34 9.08 1dvpA1 PHE 187 HA 0.20 -0.15 0.71 -0.75 4.62 4.62 1dvpA1 PHE 187 HB2 0.06 0.19 -0.18 -0.04 3.15 3.18 1dvpA1 PHE 187 HB3 0.07 -0.13 0.02 -0.04 3.06 2.98 1dvpA1 PHE 187 HD2 0.00 0.03 -0.14 -0.04 7.28 7.13 1dvpA1 PHE 187 HE2 0.02 0.02 -0.08 -0.04 7.38 7.30 1dvpA1 PHE 187 HZ 0.04 0.05 -0.05 -0.04 7.32 7.31 1dvpA1 CYS 188 H 0.29 -0.06 0.11 -0.55 8.50 8.30 1dvpA1 CYS 188 HA 0.49 0.37 0.43 -0.75 4.58 5.12 1dvpA1 CYS 188 HB2 0.16 0.05 0.09 -0.04 2.97 3.23 1dvpA1 CYS 188 HB3 0.12 0.07 0.04 -0.04 2.97 3.16 1dvpA1 GLY 189 H 0.21 0.22 0.09 -0.55 8.43 8.41 1dvpA1 GLY 189 HA2 -0.23 0.19 0.33 -0.51 4.01 3.80 1dvpA1 GLY 189 HA3 -0.07 0.11 0.27 -0.51 4.01 3.81 1dvpA1 GLN 190 H 0.04 0.06 -0.14 -0.55 8.47 7.88 1dvpA1 GLN 190 HA -0.03 0.18 0.40 -0.75 4.36 4.16 1dvpA1 GLN 190 HB2 0.01 -0.05 -0.03 -0.04 2.15 2.05 1dvpA1 GLN 190 HB3 -0.01 0.07 0.06 -0.04 2.02 2.09 1dvpA1 GLN 190 HG2 -0.01 0.08 -0.00 -0.04 2.40 2.43 1dvpA1 GLN 190 HG3 0.02 -0.10 0.04 -0.04 2.39 2.30 1dvpA1 GLN 190 HE21 0.01 0.04 -0.00 -0.04 6.97 6.98 1dvpA1 GLN 190 HE22 0.03 -0.07 0.01 -0.04 7.69 7.61 1dvpA1 CYS 191 H 0.05 0.09 -0.47 -0.55 8.50 7.63 1dvpA1 CYS 191 HA -0.03 0.24 0.89 -0.75 4.58 4.92 1dvpA1 CYS 191 HB2 0.18 -0.04 0.07 -0.04 2.97 3.14 1dvpA1 CYS 191 HB3 0.07 -0.09 0.19 -0.04 2.97 3.11 1dvpA1 THR 192 H -0.07 0.39 -0.54 -0.55 8.28 7.52 1dvpA1 THR 192 HA -0.20 0.24 0.76 -0.75 4.39 4.44 1dvpA1 THR 192 HB -0.12 0.02 -0.02 -0.04 4.32 4.16 1dvpA1 THR 192 HG23 -0.28 -0.06 -0.46 -0.04 1.22 0.38 1dvpA1 ALA 193 H -0.13 0.09 -0.13 -0.55 8.40 7.68 1dvpA1 ALA 193 HA -0.11 0.16 0.69 -0.75 4.34 4.33 1dvpA1 ALA 193 HB3 -0.09 -0.00 0.07 -0.04 1.41 1.35 1dvpA1 LYS 194 H -0.18 0.05 -0.19 -0.55 8.42 7.55 1dvpA1 LYS 194 HA -0.16 0.21 0.86 -0.75 4.32 4.47 1dvpA1 LYS 194 HB2 -0.45 -0.03 -0.07 -0.04 1.87 1.28 1dvpA1 LYS 194 HB3 -0.54 0.08 0.05 -0.04 1.79 1.34 1dvpA1 LYS 194 HG2 -0.37 0.06 -0.08 -0.04 1.46 1.04 1dvpA1 LYS 194 HG3 -0.34 -0.11 -0.14 -0.04 1.46 0.83 1dvpA1 LYS 194 HD2 -1.47 -0.02 -0.08 -0.04 1.69 0.09 1dvpA1 LYS 194 HD3 -1.33 0.06 -0.04 -0.04 1.68 0.33 1dvpA1 LYS 194 HE2 -0.33 0.03 -0.04 -0.04 2.99 2.62 1dvpA1 LYS 194 HE3 -0.29 -0.02 -0.05 -0.04 2.99 2.59 1dvpA1 GLN 195 H -0.03 0.27 0.17 -0.55 8.47 8.34 1dvpA1 GLN 195 HA 0.03 0.21 0.75 -0.75 4.36 4.60 1dvpA1 GLN 195 HB2 0.02 -0.02 -0.37 -0.04 2.15 1.74 1dvpA1 GLN 195 HB3 -0.01 0.00 -0.52 -0.04 2.02 1.46 1dvpA1 GLN 195 HG2 -0.01 -0.05 -0.11 -0.04 2.40 2.19 1dvpA1 GLN 195 HG3 0.02 -0.00 -0.26 -0.04 2.39 2.10 1dvpA1 GLN 195 HE21 0.01 -0.00 -0.08 -0.04 6.97 6.86 1dvpA1 GLN 195 HE22 0.01 -0.03 -0.10 -0.04 7.69 7.53 1dvpA1 CYS 196 H 0.05 0.55 0.27 -0.55 8.50 8.82 1dvpA1 CYS 196 HA 0.05 0.05 0.40 -0.75 4.58 4.33 1dvpA1 CYS 196 HB2 0.00 0.07 0.15 -0.04 2.97 3.16 1dvpA1 CYS 196 HB3 0.14 0.11 -0.02 -0.04 2.97 3.16 1dvpA1 PRO 197 HA 0.01 0.31 0.53 -0.51 4.44 4.77 1dvpA1 PRO 197 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.27 1dvpA1 PRO 197 HB3 0.01 0.27 -0.19 -0.04 2.02 2.08 1dvpA1 PRO 197 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 1dvpA1 PRO 197 HG3 0.01 0.03 0.05 -0.04 2.03 2.09 1dvpA1 PRO 197 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 1dvpA1 PRO 197 HD3 0.02 0.06 0.06 -0.04 3.65 3.74 1dvpA1 LEU 198 H -0.03 0.52 0.05 -0.55 8.37 8.36 1dvpA1 LEU 198 HA -0.23 0.17 0.68 -0.75 4.35 4.22 1dvpA1 LEU 198 HB2 -0.00 -0.01 0.13 -0.04 1.64 1.71 1dvpA1 LEU 198 HB3 -0.35 -0.05 0.10 -0.04 1.64 1.30 1dvpA1 LEU 198 HG -0.03 0.08 -0.60 -0.04 1.64 1.04 1dvpA1 LEU 198 HD13 0.09 -0.01 -0.22 -0.04 0.93 0.75 1dvpA1 LEU 198 HD23 -0.16 0.03 -0.05 -0.04 0.89 0.66 1dvpA1 PRO 199 HA -0.05 -0.02 0.18 -0.51 4.44 4.04 1dvpA1 PRO 199 HB2 0.13 -0.03 -0.02 -0.04 2.28 2.32 1dvpA1 PRO 199 HB3 0.07 0.05 0.01 -0.04 2.02 2.11 1dvpA1 PRO 199 HG2 -0.36 0.03 -0.01 -0.04 2.03 1.65 1dvpA1 PRO 199 HG3 0.03 0.10 -0.01 -0.04 2.03 2.11 1dvpA1 PRO 199 HD2 -0.22 0.19 -0.08 -0.04 3.68 3.53 1dvpA1 PRO 199 HD3 -0.08 0.12 -0.34 -0.04 3.65 3.31 1dvpA1 LYS 200 H -0.64 0.18 -0.38 -0.55 8.42 7.03 1dvpA1 LYS 200 HA -0.96 0.08 0.39 -0.75 4.32 3.08 1dvpA1 LYS 200 HB2 -0.70 0.02 -0.01 -0.04 1.87 1.14 1dvpA1 LYS 200 HB3 -0.52 0.04 -0.00 -0.04 1.79 1.26 1dvpA1 LYS 200 HG2 -1.84 0.01 -0.00 -0.04 1.46 -0.42 1dvpA1 LYS 200 HG3 -2.31 -0.08 -0.07 -0.04 1.46 -1.04 1dvpA1 LYS 200 HD2 -0.50 0.02 -0.03 -0.04 1.69 1.14 1dvpA1 LYS 200 HD3 -0.39 0.03 -0.03 -0.04 1.68 1.25 1dvpA1 LYS 200 HE2 -0.07 0.06 -0.02 -0.04 2.99 2.91 1dvpA1 LYS 200 HE3 -0.10 -0.05 -0.04 -0.04 2.99 2.77 1dvpA1 TYR 201 H -0.20 0.40 -0.36 -0.55 8.29 7.59 1dvpA1 TYR 201 HA -0.06 0.22 0.70 -0.75 4.56 4.66 1dvpA1 TYR 201 HB2 -0.03 0.07 0.03 -0.04 3.06 3.08 1dvpA1 TYR 201 HB3 0.00 -0.04 0.13 -0.04 2.98 3.03 1dvpA1 TYR 201 HD2 -0.03 0.05 -0.21 -0.04 7.15 6.92 1dvpA1 TYR 201 HE2 -0.02 0.05 0.04 -0.04 6.85 6.89 1dvpA1 GLY 202 H 0.01 0.42 -0.46 -0.55 8.43 7.85 1dvpA1 GLY 202 HA2 0.08 -0.00 0.20 -0.51 4.01 3.78 1dvpA1 GLY 202 HA3 0.07 0.09 0.39 -0.51 4.01 4.05 1dvpA1 ILE 203 H 0.03 0.39 -0.29 -0.55 8.25 7.84 1dvpA1 ILE 203 HA 0.05 0.17 0.90 -0.75 4.18 4.54 1dvpA1 ILE 203 HB 0.05 -0.12 0.07 -0.04 1.89 1.86 1dvpA1 ILE 203 HG12 0.09 0.05 -0.25 -0.04 1.49 1.35 1dvpA1 ILE 203 HG13 0.14 0.03 -0.37 -0.04 1.21 0.97 1dvpA1 ILE 203 HG23 0.07 0.03 -0.12 -0.04 0.93 0.87 1dvpA1 ILE 203 HD13 0.19 -0.00 -0.04 -0.04 0.88 0.99 1dvpA1 GLU 204 H 0.04 0.19 0.04 -0.55 8.60 8.32 1dvpA1 GLU 204 HA 0.03 0.10 0.50 -0.75 4.29 4.18 1dvpA1 GLU 204 HB2 0.03 -0.01 0.05 -0.04 2.09 2.13 1dvpA1 GLU 204 HB3 0.04 0.02 -0.00 -0.04 1.99 2.00 1dvpA1 GLU 204 HG2 0.06 0.01 -0.15 -0.04 2.34 2.22 1dvpA1 GLU 204 HG3 0.05 0.01 -0.02 -0.04 2.34 2.34 1dvpA1 LYS 205 H 0.03 0.00 -0.04 -0.55 8.42 7.86 1dvpA1 LYS 205 HA 0.03 0.08 0.47 -0.75 4.32 4.15 1dvpA1 LYS 205 HB2 0.03 0.04 0.04 -0.04 1.87 1.93 1dvpA1 LYS 205 HB3 0.03 -0.03 0.06 -0.04 1.79 1.80 1dvpA1 LYS 205 HG2 0.04 -0.11 -0.09 -0.04 1.46 1.26 1dvpA1 LYS 205 HG3 0.04 0.12 -0.51 -0.04 1.46 1.06 1dvpA1 LYS 205 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.63 1dvpA1 LYS 205 HD3 0.04 0.01 -0.08 -0.04 1.68 1.61 1dvpA1 LYS 205 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 1dvpA1 LYS 205 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.93 1dvpA1 GLU 206 H 0.02 0.09 0.05 -0.55 8.60 8.22 1dvpA1 GLU 206 HA 0.03 0.07 -0.13 -0.75 4.29 3.50 1dvpA1 GLU 206 HB2 0.02 -0.03 0.05 -0.04 2.09 2.10 1dvpA1 GLU 206 HB3 0.03 -0.00 -0.23 -0.04 1.99 1.74 1dvpA1 GLU 206 HG2 0.03 -0.04 -0.09 -0.04 2.34 2.20 1dvpA1 GLU 206 HG3 0.02 0.00 -0.03 -0.04 2.34 2.29 1dvpA1 VAL 207 H 0.03 0.66 0.20 -0.55 8.24 8.58 1dvpA1 VAL 207 HA 0.04 0.16 0.83 -0.75 4.13 4.40 1dvpA1 VAL 207 HB 0.09 -0.04 0.07 -0.04 2.12 2.20 1dvpA1 VAL 207 HG13 0.07 0.03 -0.25 -0.04 0.97 0.79 1dvpA1 VAL 207 HG23 0.06 0.04 -0.06 -0.04 0.95 0.95 1dvpA1 ARG 208 H 0.04 0.10 0.14 -0.55 8.46 8.19 1dvpA1 ARG 208 HA -0.02 0.23 0.45 -0.75 4.34 4.24 1dvpA1 ARG 208 HB2 -0.00 -0.00 0.12 -0.04 1.90 1.98 1dvpA1 ARG 208 HB3 0.03 -0.02 0.20 -0.04 1.80 1.96 1dvpA1 ARG 208 HG2 -0.07 -0.14 -0.28 -0.04 1.67 1.14 1dvpA1 ARG 208 HG3 -0.08 0.33 0.07 -0.04 1.67 1.95 1dvpA1 ARG 208 HD2 0.06 0.17 -0.08 -0.04 3.22 3.32 1dvpA1 ARG 208 HD3 0.00 -0.08 -0.18 -0.04 3.22 2.92 1dvpA1 VAL 209 H -0.06 0.66 0.34 -0.55 8.24 8.64 1dvpA1 VAL 209 HA -0.10 -0.11 0.79 -0.75 4.13 3.95 1dvpA1 VAL 209 HB -0.02 -0.12 0.04 -0.04 2.12 1.98 1dvpA1 VAL 209 HG13 0.00 0.02 -0.19 -0.04 0.97 0.77 1dvpA1 VAL 209 HG23 0.10 0.03 -0.23 -0.04 0.95 0.82 1dvpA1 CYS 210 H -0.28 -0.02 0.15 -0.55 8.50 7.81 1dvpA1 CYS 210 HA -0.47 0.40 0.82 -0.75 4.58 4.57 1dvpA1 CYS 210 HB2 -1.25 0.01 0.16 -0.04 2.97 1.85 1dvpA1 CYS 210 HB3 -1.79 0.03 0.07 -0.04 2.97 1.24 1dvpA1 ASP 211 H -0.20 0.37 0.29 -0.55 8.40 8.31 1dvpA1 ASP 211 HA -0.04 0.12 0.39 -0.75 4.63 4.35 1dvpA1 ASP 211 HB2 -0.04 -0.07 0.20 -0.04 2.71 2.77 1dvpA1 ASP 211 HB3 -0.02 0.06 0.02 -0.04 2.70 2.73 1dvpA1 GLY 212 H -0.01 0.07 -0.05 -0.55 8.43 7.89 1dvpA1 GLY 212 HA2 0.04 0.12 0.39 -0.51 4.01 4.05 1dvpA1 GLY 212 HA3 0.05 0.07 0.28 -0.51 4.01 3.89 1dvpA1 CYS 213 H -0.02 0.00 -0.30 -0.55 8.50 7.63 1dvpA1 CYS 213 HA 0.00 0.12 0.46 -0.75 4.58 4.41 1dvpA1 CYS 213 HB2 -0.05 -0.07 0.10 -0.04 2.97 2.90 1dvpA1 CYS 213 HB3 -0.02 0.09 -0.05 -0.04 2.97 2.96 1dvpA1 PHE 214 H 0.11 0.64 -0.10 -0.55 8.34 8.44 1dvpA1 PHE 214 HA -0.06 0.06 0.30 -0.75 4.62 4.17 1dvpA1 PHE 214 HB2 -0.08 0.01 -0.08 -0.04 3.15 2.96 1dvpA1 PHE 214 HB3 -0.06 0.06 0.05 -0.04 3.06 3.07 1dvpA1 PHE 214 HD2 -0.04 0.00 -0.23 -0.04 7.28 6.96 1dvpA1 PHE 214 HE2 -0.03 0.06 -0.04 -0.04 7.38 7.34 1dvpA1 PHE 214 HZ -0.02 0.01 -0.01 -0.04 7.32 7.25 1dvpA1 ALA 215 H 0.10 0.35 -0.42 -0.55 8.40 7.90 1dvpA1 ALA 215 HA 0.00 0.08 0.44 -0.75 4.34 4.11 1dvpA1 ALA 215 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 1dvpA1 ALA 216 H -0.01 0.41 -0.02 -0.55 8.40 8.23 1dvpA1 ALA 216 HA -0.03 0.01 0.43 -0.75 4.34 4.00 1dvpA1 ALA 216 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.45 1dvpA1 LEU 217 H -0.10 0.60 -0.16 -0.55 8.37 8.17 1dvpA1 LEU 217 HA -0.11 0.09 0.38 -0.75 4.35 3.96 1dvpA1 LEU 217 HB2 -0.19 0.05 0.04 -0.04 1.64 1.50 1dvpA1 LEU 217 HB3 -0.17 0.01 -0.09 -0.04 1.64 1.35 1dvpA1 LEU 217 HG -0.09 -0.05 -0.02 -0.04 1.64 1.43 1dvpA1 LEU 217 HD13 -0.09 -0.03 -0.15 -0.04 0.93 0.62 1dvpA1 LEU 217 HD23 -0.16 0.01 -0.02 -0.04 0.89 0.68 1dvpA1 GLN 218 H -0.23 0.21 -0.47 -0.55 8.47 7.44 1dvpA1 GLN 218 HA -0.21 0.00 0.40 -0.75 4.36 3.80 1dvpA1 GLN 218 HB2 -0.46 0.25 0.21 -0.04 2.15 2.10 1dvpA1 GLN 218 HB3 -0.15 0.08 0.13 -0.04 2.02 2.03 1dvpA1 GLN 218 HG2 -0.11 -0.08 0.02 -0.04 2.40 2.19 1dvpA1 GLN 218 HG3 -0.12 0.00 0.06 -0.04 2.39 2.29 1dvpA1 GLN 218 HE21 -0.02 -0.04 0.01 -0.04 6.97 6.88 1dvpA1 GLN 218 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 1dvpA1 ARG 219 H -0.08 0.19 -0.42 -0.55 8.46 7.60 1dvpA1 ARG 219 HA -0.04 0.01 0.45 -0.75 4.34 4.01 1dvpA1 ARG 219 HB2 -0.04 0.12 0.24 -0.04 1.90 2.18 1dvpA1 ARG 219 HB3 -0.03 -0.05 0.07 -0.04 1.80 1.75 1dvpA1 ARG 219 HG2 -0.02 -0.06 0.01 -0.04 1.67 1.57 1dvpA1 ARG 219 HG3 -0.03 -0.01 -0.01 -0.04 1.67 1.59 1dvpA1 ARG 219 HD2 -0.01 -0.08 -0.05 -0.04 3.22 3.04 1dvpA1 ARG 219 HD3 -0.03 0.23 -0.11 -0.04 3.22 3.27 1dvpA1 GLY 220 H -0.03 0.20 0.06 -0.55 8.43 8.11 1dvpA1 GLY 220 HA2 -0.01 0.01 0.15 -0.51 4.01 3.65 1dvpA1 GLY 220 HA3 -0.02 0.01 0.19 -0.51 4.01 3.67