============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 3 0.840 1.887 19.083 201.360 -99.200 -91.000 HIS 11 0.900 10.669 21.148 210.079 -99.200 -91.000 TRP 30 1.040 0.188 18.603 208.543 -99.200 -91.000 TRP6 30 1.020 1.853 19.650 207.232 -99.200 -91.000 TRP 41 1.040 2.373 35.143 205.418 -99.200 -91.000 TRP6 41 1.020 1.493 37.341 205.508 -99.200 -91.000 PHE 47 1.000 11.334 36.454 202.078 -99.200 -91.000 HIS 49 0.900 8.597 35.906 210.076 -99.200 -91.000 PHE 67 1.000 14.129 28.909 200.206 -99.200 -91.000 PHE 73 1.000 15.848 25.537 195.518 -99.200 -91.000 TRP 75 1.040 7.066 21.553 201.004 -99.200 -91.000 TRP6 75 1.020 7.055 23.544 202.271 -99.200 -91.000 TRP 82 1.040 13.628 28.183 206.368 -99.200 -91.000 TRP6 82 1.020 11.523 27.127 206.241 -99.200 -91.000 TYR 83 0.840 20.250 21.717 210.985 -99.200 -91.000 PHE 89 1.000 23.032 28.191 217.519 -99.200 -91.000 TYR 91 0.840 23.562 24.358 223.425 -99.200 -91.000 HIS 104 0.900 14.677 32.143 208.605 -99.200 -91.000 TYR 105 0.840 20.261 25.554 214.419 -99.200 -91.000 TRP 110 1.040 11.733 26.839 220.960 -99.200 -91.000 TRP6 110 1.020 13.473 28.305 221.580 -99.200 -91.000 TYR 111 0.840 12.091 23.291 225.235 -99.200 -91.000 TYR 114 0.840 3.221 20.208 221.232 -99.200 -91.000 TYR 128 0.840 8.365 28.449 191.641 -99.200 -91.000 TYR 130 0.840 9.063 26.472 198.536 -99.200 -91.000 TYR 134 0.840 8.733 25.867 212.436 -99.200 -91.000 TYR 148 0.840 19.666 21.329 221.193 -99.200 -91.000 PHE 176 1.000 1.504 35.988 234.937 -99.200 -91.000 TRP 192 1.040 -1.058 34.434 243.284 -99.200 -91.000 TRP6 192 1.020 0.664 34.585 241.681 -99.200 -91.000 PHE 202 1.000 -2.266 21.958 239.018 -99.200 -91.000 HIS 204 0.900 2.448 16.672 238.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddaD1 LYS 4 HA 0.01 -0.00 0.20 -0.75 4.32 3.77 2ddaD1 LYS 4 HB2 -0.02 -0.04 0.09 -0.04 1.87 1.85 2ddaD1 LYS 4 HB3 -0.02 -0.02 -0.05 -0.04 1.79 1.66 2ddaD1 LYS 4 HG2 -0.01 0.02 0.03 -0.04 1.46 1.46 2ddaD1 LYS 4 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 2ddaD1 LYS 4 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 2ddaD1 LYS 4 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 2ddaD1 LYS 4 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 2ddaD1 LYS 4 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2ddaD1 ASN 5 H -0.05 0.14 0.12 -0.55 8.53 8.19 2ddaD1 ASN 5 HA 0.03 0.23 0.94 -0.75 4.76 5.21 2ddaD1 ASN 5 HB2 -0.12 -0.01 0.15 -0.04 2.88 2.86 2ddaD1 ASN 5 HB3 -0.08 0.10 0.04 -0.04 2.79 2.81 2ddaD1 ASN 5 HD21 -0.19 0.04 0.03 -0.04 7.03 6.87 2ddaD1 ASN 5 HD22 -0.12 0.09 0.05 -0.04 7.74 7.72 2ddaD1 TYR 6 H 0.22 0.23 0.17 -0.55 8.29 8.36 2ddaD1 TYR 6 HA 0.02 0.09 0.31 -0.75 4.56 4.23 2ddaD1 TYR 6 HB2 0.13 -0.01 0.06 -0.04 3.06 3.20 2ddaD1 TYR 6 HB3 0.13 0.08 0.13 -0.04 2.98 3.29 2ddaD1 TYR 6 HD2 -0.25 -0.01 -0.03 -0.04 7.15 6.82 2ddaD1 TYR 6 HE2 0.01 0.10 0.02 -0.04 6.85 6.94 2ddaD1 GLN 7 H -1.20 0.11 -0.11 -0.55 8.47 6.73 2ddaD1 GLN 7 HA -1.32 0.09 0.36 -0.75 4.36 2.73 2ddaD1 GLN 7 HB2 -1.04 0.01 0.07 -0.04 2.15 1.14 2ddaD1 GLN 7 HB3 -2.31 0.05 0.07 -0.04 2.02 -0.21 2ddaD1 GLN 7 HG2 -2.19 0.04 0.07 -0.04 2.40 0.28 2ddaD1 GLN 7 HG3 -1.63 -0.06 0.09 -0.04 2.39 0.76 2ddaD1 GLN 7 HE21 -0.08 0.03 0.03 -0.04 6.97 6.90 2ddaD1 GLN 7 HE22 -0.16 0.02 0.05 -0.04 7.69 7.57 2ddaD1 LYS 8 H -0.38 0.11 -0.27 -0.55 8.42 7.33 2ddaD1 LYS 8 HA -0.13 0.08 0.44 -0.75 4.32 3.96 2ddaD1 LYS 8 HB2 -0.15 -0.03 0.08 -0.04 1.87 1.74 2ddaD1 LYS 8 HB3 -0.12 0.14 0.10 -0.04 1.79 1.87 2ddaD1 LYS 8 HG2 -0.03 0.03 -0.27 -0.04 1.46 1.15 2ddaD1 LYS 8 HG3 -0.04 -0.00 0.03 -0.04 1.46 1.41 2ddaD1 LYS 8 HD2 -0.06 -0.05 0.02 -0.04 1.69 1.56 2ddaD1 LYS 8 HD3 -0.04 0.06 -0.02 -0.04 1.68 1.64 2ddaD1 LYS 8 HE2 -0.03 0.00 -0.00 -0.04 2.99 2.92 2ddaD1 LYS 8 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.93 2ddaD1 GLU 9 H -0.08 0.31 -0.15 -0.55 8.60 8.13 2ddaD1 GLU 9 HA 0.03 0.08 0.42 -0.75 4.29 4.07 2ddaD1 GLU 9 HB2 0.07 0.10 0.06 -0.04 2.09 2.27 2ddaD1 GLU 9 HB3 0.11 0.07 0.14 -0.04 1.99 2.27 2ddaD1 GLU 9 HG2 0.14 -0.02 -0.15 -0.04 2.34 2.27 2ddaD1 GLU 9 HG3 0.09 0.08 -0.01 -0.04 2.34 2.46 2ddaD1 ILE 10 H -0.04 0.59 -0.15 -0.55 8.25 8.09 2ddaD1 ILE 10 HA 0.18 -0.00 0.22 -0.75 4.18 3.83 2ddaD1 ILE 10 HB 0.10 0.12 0.10 -0.04 1.89 2.17 2ddaD1 ILE 10 HG12 -0.22 -0.04 -0.08 -0.04 1.49 1.11 2ddaD1 ILE 10 HG13 -0.28 0.09 0.01 -0.04 1.21 1.00 2ddaD1 ILE 10 HG23 0.19 -0.00 -0.21 -0.04 0.93 0.87 2ddaD1 ILE 10 HD13 -1.14 -0.03 -0.13 -0.04 0.88 -0.45 2ddaD1 VAL 11 H 0.08 0.43 -0.11 -0.55 8.24 8.09 2ddaD1 VAL 11 HA 0.16 0.07 0.42 -0.75 4.13 4.03 2ddaD1 VAL 11 HB 0.07 -0.01 0.12 -0.04 2.12 2.26 2ddaD1 VAL 11 HG13 0.09 -0.00 -0.13 -0.04 0.97 0.88 2ddaD1 VAL 11 HG23 0.29 -0.01 -0.04 -0.04 0.95 1.15 2ddaD1 ASP 12 H 0.05 0.66 -0.06 -0.55 8.40 8.50 2ddaD1 ASP 12 HA 0.05 0.06 0.46 -0.75 4.63 4.45 2ddaD1 ASP 12 HB2 0.03 0.08 0.12 -0.04 2.71 2.90 2ddaD1 ASP 12 HB3 0.03 -0.04 -0.00 -0.04 2.70 2.64 2ddaD1 LYS 13 H 0.11 0.33 -0.45 -0.55 8.42 7.86 2ddaD1 LYS 13 HA 0.03 0.03 0.31 -0.75 4.32 3.94 2ddaD1 LYS 13 HB2 0.10 0.21 0.12 -0.04 1.87 2.26 2ddaD1 LYS 13 HB3 0.03 0.03 -0.02 -0.04 1.79 1.79 2ddaD1 LYS 13 HG2 0.03 -0.07 0.00 -0.04 1.46 1.38 2ddaD1 LYS 13 HG3 0.02 -0.04 0.03 -0.04 1.46 1.42 2ddaD1 LYS 13 HD2 -0.05 0.02 -0.08 -0.04 1.69 1.54 2ddaD1 LYS 13 HD3 -0.02 0.02 0.03 -0.04 1.68 1.67 2ddaD1 LYS 13 HE2 -0.02 -0.09 -0.05 -0.04 2.99 2.79 2ddaD1 LYS 13 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.86 2ddaD1 HIS 14 H 0.27 0.44 -0.05 -0.55 8.41 8.52 2ddaD1 HIS 14 HA 0.15 0.02 0.39 -0.75 4.63 4.44 2ddaD1 HIS 14 HB2 0.12 0.04 0.19 -0.04 3.26 3.58 2ddaD1 HIS 14 HB3 0.15 0.12 0.02 -0.04 3.20 3.45 2ddaD1 HIS 14 HD2 0.35 0.21 0.02 -0.04 6.97 7.50 2ddaD1 HIS 14 HE1 0.37 -0.11 -0.09 -0.04 7.75 7.87 2ddaD1 ASN 15 H 0.17 0.51 -0.09 -0.55 8.53 8.57 2ddaD1 ASN 15 HA 0.10 0.06 0.32 -0.75 4.76 4.49 2ddaD1 ASN 15 HB2 0.08 0.08 0.12 -0.04 2.88 3.12 2ddaD1 ASN 15 HB3 0.06 0.02 0.04 -0.04 2.79 2.86 2ddaD1 ASN 15 HD21 0.07 0.34 0.23 -0.04 7.03 7.64 2ddaD1 ASN 15 HD22 0.07 -0.05 0.04 -0.04 7.74 7.75 2ddaD1 ALA 16 H 0.05 0.37 -0.46 -0.55 8.40 7.82 2ddaD1 ALA 16 HA 0.01 0.04 0.61 -0.75 4.34 4.24 2ddaD1 ALA 16 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 2ddaD1 LEU 17 H -0.00 0.56 -0.03 -0.55 8.37 8.36 2ddaD1 LEU 17 HA -0.13 0.00 0.45 -0.75 4.35 3.93 2ddaD1 LEU 17 HB2 -0.03 0.15 0.18 -0.04 1.64 1.91 2ddaD1 LEU 17 HB3 -0.22 -0.06 -0.04 -0.04 1.64 1.28 2ddaD1 LEU 17 HG -0.17 0.04 0.02 -0.04 1.64 1.49 2ddaD1 LEU 17 HD13 -0.17 -0.04 -0.13 -0.04 0.93 0.55 2ddaD1 LEU 17 HD23 -0.78 -0.02 -0.04 -0.04 0.89 0.02 2ddaD1 ARG 18 H 0.08 0.86 0.11 -0.55 8.46 8.96 2ddaD1 ARG 18 HA 0.08 -0.02 0.44 -0.75 4.34 4.09 2ddaD1 ARG 18 HB2 0.09 -0.03 0.01 -0.04 1.90 1.93 2ddaD1 ARG 18 HB3 0.06 0.01 -0.03 -0.04 1.80 1.80 2ddaD1 ARG 18 HG2 0.15 -0.09 0.11 -0.04 1.67 1.80 2ddaD1 ARG 18 HG3 0.19 -0.01 0.03 -0.04 1.67 1.84 2ddaD1 ARG 18 HD2 0.24 0.08 -0.00 -0.04 3.22 3.49 2ddaD1 ARG 18 HD3 0.17 -0.19 -0.20 -0.04 3.22 2.96 2ddaD1 ARG 19 H 0.02 0.28 -0.54 -0.55 8.46 7.67 2ddaD1 ARG 19 HA -0.03 0.18 0.76 -0.75 4.34 4.50 2ddaD1 ARG 19 HB2 -0.01 0.01 0.16 -0.04 1.90 2.02 2ddaD1 ARG 19 HB3 0.01 0.11 0.14 -0.04 1.80 2.02 2ddaD1 ARG 19 HG2 0.00 0.12 0.20 -0.04 1.67 1.96 2ddaD1 ARG 19 HG3 -0.00 -0.06 -0.28 -0.04 1.67 1.28 2ddaD1 ARG 19 HD2 0.00 -0.13 0.02 -0.04 3.22 3.07 2ddaD1 ARG 19 HD3 -0.00 -0.12 -0.01 -0.04 3.22 3.05 2ddaD1 SER 20 H 0.00 0.34 -0.37 -0.55 8.46 7.88 2ddaD1 SER 20 HA -0.00 0.12 0.72 -0.75 4.49 4.57 2ddaD1 SER 20 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.94 2ddaD1 SER 20 HB3 -0.00 -0.13 0.12 -0.04 3.93 3.88 2ddaD1 VAL 21 H -0.01 0.19 -0.30 -0.55 8.24 7.56 2ddaD1 VAL 21 HA 0.17 -0.03 0.22 -0.75 4.13 3.74 2ddaD1 VAL 21 HB 0.19 -0.00 -0.08 -0.04 2.12 2.19 2ddaD1 VAL 21 HG13 0.17 0.02 0.04 -0.04 0.97 1.16 2ddaD1 VAL 21 HG23 -0.50 0.04 -0.01 -0.04 0.95 0.44 2ddaD1 LYS 22 H 0.17 0.14 0.16 -0.55 8.42 8.33 2ddaD1 LYS 22 HA 0.05 -0.02 0.62 -0.75 4.32 4.22 2ddaD1 LYS 22 HB2 0.06 0.05 0.01 -0.04 1.87 1.94 2ddaD1 LYS 22 HB3 0.09 -0.01 0.13 -0.04 1.79 1.97 2ddaD1 LYS 22 HG2 0.04 -0.06 -0.00 -0.04 1.46 1.40 2ddaD1 LYS 22 HG3 0.04 -0.03 -0.00 -0.04 1.46 1.43 2ddaD1 LYS 22 HD2 0.07 -0.02 -0.04 -0.04 1.69 1.66 2ddaD1 LYS 22 HD3 0.10 0.04 -0.32 -0.04 1.68 1.45 2ddaD1 LYS 22 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.92 2ddaD1 LYS 22 HE3 0.06 -0.01 -0.05 -0.04 2.99 2.95 2ddaD1 PRO 23 HA 0.01 0.02 0.37 -0.51 4.44 4.32 2ddaD1 PRO 23 HB2 -0.11 0.09 -0.01 -0.04 2.28 2.21 2ddaD1 PRO 23 HB3 -0.06 -0.01 0.11 -0.04 2.02 2.02 2ddaD1 PRO 23 HG2 -0.76 0.04 0.02 -0.04 2.03 1.29 2ddaD1 PRO 23 HG3 -0.27 -0.00 0.08 -0.04 2.03 1.80 2ddaD1 PRO 23 HD2 -0.03 0.11 0.38 -0.04 3.68 4.10 2ddaD1 PRO 23 HD3 0.04 0.05 0.18 -0.04 3.65 3.87 2ddaD1 THR 24 H -0.01 -0.01 0.13 -0.55 8.28 7.84 2ddaD1 THR 24 HA -0.08 0.35 0.47 -0.75 4.39 4.38 2ddaD1 THR 24 HB -0.04 0.09 0.10 -0.04 4.32 4.43 2ddaD1 THR 24 HG23 -0.02 -0.00 0.07 -0.04 1.22 1.23 2ddaD1 ALA 25 H -0.20 0.22 0.24 -0.55 8.40 8.10 2ddaD1 ALA 25 HA 0.01 0.21 0.92 -0.75 4.34 4.72 2ddaD1 ALA 25 HB3 -0.53 -0.01 0.11 -0.04 1.41 0.95 2ddaD1 ARG 26 H 0.01 0.53 0.11 -0.55 8.46 8.56 2ddaD1 ARG 26 HA -0.02 0.11 0.74 -0.75 4.34 4.41 2ddaD1 ARG 26 HB2 -0.02 -0.20 -0.01 -0.04 1.90 1.64 2ddaD1 ARG 26 HB3 -0.01 0.13 -0.31 -0.04 1.80 1.57 2ddaD1 ARG 26 HG2 -0.00 0.20 -0.42 -0.04 1.67 1.41 2ddaD1 ARG 26 HG3 -0.04 -0.06 -0.25 -0.04 1.67 1.28 2ddaD1 ARG 26 HD2 -0.01 -0.04 -0.19 -0.04 3.22 2.94 2ddaD1 ARG 26 HD3 -0.01 0.13 -0.25 -0.04 3.22 3.05 2ddaD1 ASN 27 H -0.02 0.11 -0.10 -0.55 8.53 7.97 2ddaD1 ASN 27 HA -0.01 0.16 0.39 -0.75 4.76 4.54 2ddaD1 ASN 27 HB2 -0.10 0.01 0.07 -0.04 2.88 2.82 2ddaD1 ASN 27 HB3 -0.10 0.04 0.00 -0.04 2.79 2.69 2ddaD1 ASN 27 HD21 -0.89 0.08 -0.01 -0.04 7.03 6.17 2ddaD1 ASN 27 HD22 -1.29 -0.12 0.04 -0.04 7.74 6.32 2ddaD1 MET 28 H -0.01 0.05 -0.13 -0.55 8.47 7.83 2ddaD1 MET 28 HA 0.10 0.05 0.14 -0.75 4.52 4.06 2ddaD1 MET 28 HB2 -0.11 -0.14 0.12 -0.04 2.15 1.98 2ddaD1 MET 28 HB3 -0.04 0.10 0.20 -0.04 2.03 2.25 2ddaD1 MET 28 HG2 -0.04 0.25 -0.01 -0.04 2.63 2.79 2ddaD1 MET 28 HG3 0.04 0.16 -0.26 -0.04 2.56 2.46 2ddaD1 MET 28 HE3 -0.27 0.03 0.07 -0.04 2.10 1.88 2ddaD1 LEU 29 H 0.11 0.45 0.31 -0.55 8.37 8.69 2ddaD1 LEU 29 HA 0.04 -0.08 0.58 -0.75 4.35 4.14 2ddaD1 LEU 29 HB2 0.11 0.23 0.07 -0.04 1.64 2.00 2ddaD1 LEU 29 HB3 0.07 0.07 -0.01 -0.04 1.64 1.73 2ddaD1 LEU 29 HG 0.08 0.03 0.00 -0.04 1.64 1.71 2ddaD1 LEU 29 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 2ddaD1 LEU 29 HD23 -0.05 -0.04 -0.25 -0.04 0.89 0.51 2ddaD1 GLN 30 H 0.04 0.65 0.32 -0.55 8.47 8.93 2ddaD1 GLN 30 HA 0.06 0.03 0.61 -0.75 4.36 4.31 2ddaD1 GLN 30 HB2 0.03 0.06 0.04 -0.04 2.15 2.24 2ddaD1 GLN 30 HB3 0.04 -0.06 0.07 -0.04 2.02 2.03 2ddaD1 GLN 30 HG2 0.05 0.10 -0.03 -0.04 2.40 2.49 2ddaD1 GLN 30 HG3 0.04 0.00 0.05 -0.04 2.39 2.45 2ddaD1 GLN 30 HE21 0.02 -0.07 -0.04 -0.04 6.97 6.84 2ddaD1 GLN 30 HE22 0.04 0.02 -0.10 -0.04 7.69 7.60 2ddaD1 MET 31 H 0.09 0.06 0.17 -0.55 8.47 8.24 2ddaD1 MET 31 HA 0.10 0.34 0.95 -0.75 4.52 5.15 2ddaD1 MET 31 HB2 0.07 -0.10 0.06 -0.04 2.15 2.13 2ddaD1 MET 31 HB3 -0.01 -0.09 -0.16 -0.04 2.03 1.72 2ddaD1 MET 31 HG2 0.08 0.22 -0.06 -0.04 2.63 2.83 2ddaD1 MET 31 HG3 0.11 0.04 -0.05 -0.04 2.56 2.62 2ddaD1 MET 31 HE3 -0.04 -0.02 -0.34 -0.04 2.10 1.66 2ddaD1 LYS 32 H 0.04 0.63 0.31 -0.55 8.42 8.84 2ddaD1 LYS 32 HA 0.09 0.03 0.80 -0.75 4.32 4.49 2ddaD1 LYS 32 HB2 0.08 0.01 0.06 -0.04 1.87 1.98 2ddaD1 LYS 32 HB3 0.08 -0.07 0.08 -0.04 1.79 1.84 2ddaD1 LYS 32 HG2 0.12 -0.01 -0.25 -0.04 1.46 1.28 2ddaD1 LYS 32 HG3 0.21 0.09 0.09 -0.04 1.46 1.81 2ddaD1 LYS 32 HD2 0.07 -0.09 -0.01 -0.04 1.69 1.63 2ddaD1 LYS 32 HD3 0.06 -0.03 -0.10 -0.04 1.68 1.57 2ddaD1 LYS 32 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2ddaD1 LYS 32 HE3 0.08 0.15 0.02 -0.04 2.99 3.20 2ddaD1 TRP 33 H 0.23 0.06 0.18 -0.55 7.97 7.90 2ddaD1 TRP 33 HA -0.11 0.32 0.69 -0.75 4.62 4.77 2ddaD1 TRP 33 HB2 -0.10 0.00 0.14 -0.04 3.23 3.23 2ddaD1 TRP 33 HB3 -0.07 -0.03 0.09 -0.04 3.23 3.18 2ddaD1 TRP 33 HD1 -0.07 -0.05 -0.19 -0.04 7.22 6.87 2ddaD1 TRP 33 HE1 -0.06 -0.00 -0.03 -0.04 10.20 10.06 2ddaD1 TRP 33 HE3 -0.17 0.08 0.05 -0.04 7.59 7.50 2ddaD1 TRP 33 HZ2 -0.02 0.12 0.15 -0.04 7.44 7.65 2ddaD1 TRP 33 HZ3 -0.28 0.02 -0.01 -0.04 7.13 6.81 2ddaD1 TRP 33 HH2 -0.13 0.09 0.07 -0.04 7.19 7.18 2ddaD1 ASN 34 H -1.17 0.41 0.26 -0.55 8.53 7.49 2ddaD1 ASN 34 HA -0.08 0.15 0.70 -0.75 4.76 4.77 2ddaD1 ASN 34 HB2 -0.18 0.23 -0.08 -0.04 2.88 2.81 2ddaD1 ASN 34 HB3 -0.34 -0.05 -0.07 -0.04 2.79 2.29 2ddaD1 ASN 34 HD21 -0.06 -0.01 -0.03 -0.04 7.03 6.89 2ddaD1 ASN 34 HD22 -0.07 0.16 0.02 -0.04 7.74 7.81 2ddaD1 SER 35 H 0.02 0.25 0.12 -0.55 8.46 8.31 2ddaD1 SER 35 HA 0.19 0.07 0.31 -0.75 4.49 4.31 2ddaD1 SER 35 HB2 0.12 0.06 0.12 -0.04 3.95 4.21 2ddaD1 SER 35 HB3 0.04 -0.01 0.18 -0.04 3.93 4.10 2ddaD1 ARG 36 H -0.03 0.14 -0.01 -0.55 8.46 8.00 2ddaD1 ARG 36 HA -0.00 0.10 0.43 -0.75 4.34 4.11 2ddaD1 ARG 36 HB2 -0.03 0.11 0.08 -0.04 1.90 2.03 2ddaD1 ARG 36 HB3 -0.01 0.03 0.08 -0.04 1.80 1.87 2ddaD1 ARG 36 HG2 -0.06 -0.08 -0.02 -0.04 1.67 1.47 2ddaD1 ARG 36 HG3 -0.04 0.04 -0.01 -0.04 1.67 1.61 2ddaD1 ARG 36 HD2 -0.01 0.06 0.02 -0.04 3.22 3.25 2ddaD1 ARG 36 HD3 -0.01 -0.09 0.05 -0.04 3.22 3.14 2ddaD1 ALA 37 H -0.17 0.12 -0.47 -0.55 8.40 7.33 2ddaD1 ALA 37 HA -0.13 0.17 0.55 -0.75 4.34 4.18 2ddaD1 ALA 37 HB3 -0.30 0.05 -0.03 -0.04 1.41 1.09 2ddaD1 ALA 38 H -0.28 0.45 0.05 -0.55 8.40 8.07 2ddaD1 ALA 38 HA -0.06 0.03 0.22 -0.75 4.34 3.77 2ddaD1 ALA 38 HB3 0.11 0.04 0.19 -0.04 1.41 1.71 2ddaD1 GLN 39 H 0.02 0.35 -0.19 -0.55 8.47 8.09 2ddaD1 GLN 39 HA 0.08 0.03 0.50 -0.75 4.36 4.22 2ddaD1 GLN 39 HB2 0.02 0.10 0.10 -0.04 2.15 2.33 2ddaD1 GLN 39 HB3 0.04 0.01 -0.02 -0.04 2.02 2.01 2ddaD1 GLN 39 HG2 0.06 -0.01 0.01 -0.04 2.40 2.42 2ddaD1 GLN 39 HG3 0.07 0.12 0.01 -0.04 2.39 2.55 2ddaD1 GLN 39 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 2ddaD1 GLN 39 HE22 0.03 0.04 -0.02 -0.04 7.69 7.70 2ddaD1 ASN 40 H -0.00 0.38 -0.24 -0.55 8.53 8.13 2ddaD1 ASN 40 HA 0.05 0.05 0.55 -0.75 4.76 4.66 2ddaD1 ASN 40 HB2 -0.03 0.07 0.21 -0.04 2.88 3.09 2ddaD1 ASN 40 HB3 -0.01 0.16 0.13 -0.04 2.79 3.02 2ddaD1 ASN 40 HD21 -0.05 0.15 -0.21 -0.04 7.03 6.88 2ddaD1 ASN 40 HD22 -0.07 -0.11 -0.16 -0.04 7.74 7.36 2ddaD1 ALA 41 H 0.02 0.76 -0.08 -0.55 8.40 8.56 2ddaD1 ALA 41 HA 0.18 0.02 0.29 -0.75 4.34 4.07 2ddaD1 ALA 41 HB3 0.09 0.04 -0.02 -0.04 1.41 1.48 2ddaD1 LYS 42 H 0.12 0.70 -0.21 -0.55 8.42 8.48 2ddaD1 LYS 42 HA 0.15 -0.03 0.33 -0.75 4.32 4.01 2ddaD1 LYS 42 HB2 0.15 0.04 0.12 -0.04 1.87 2.13 2ddaD1 LYS 42 HB3 0.11 0.04 0.15 -0.04 1.79 2.04 2ddaD1 LYS 42 HG2 0.08 0.02 -0.18 -0.04 1.46 1.33 2ddaD1 LYS 42 HG3 0.09 -0.02 0.02 -0.04 1.46 1.51 2ddaD1 LYS 42 HD2 0.10 -0.01 -0.00 -0.04 1.69 1.73 2ddaD1 LYS 42 HD3 0.07 -0.02 -0.00 -0.04 1.68 1.69 2ddaD1 LYS 42 HE2 0.17 0.04 0.03 -0.04 2.99 3.19 2ddaD1 LYS 42 HE3 0.12 -0.05 0.03 -0.04 2.99 3.04 2ddaD1 ARG 43 H 0.12 0.57 -0.17 -0.55 8.46 8.43 2ddaD1 ARG 43 HA 0.08 -0.04 0.38 -0.75 4.34 4.01 2ddaD1 ARG 43 HB2 0.12 0.22 0.23 -0.04 1.90 2.42 2ddaD1 ARG 43 HB3 0.14 -0.03 -0.02 -0.04 1.80 1.85 2ddaD1 ARG 43 HG2 0.07 -0.06 0.05 -0.04 1.67 1.69 2ddaD1 ARG 43 HG3 0.07 -0.02 0.07 -0.04 1.67 1.75 2ddaD1 ARG 43 HD2 0.07 -0.02 0.01 -0.04 3.22 3.24 2ddaD1 ARG 43 HD3 0.05 -0.07 -0.00 -0.04 3.22 3.15 2ddaD1 TRP 44 H 0.31 0.46 -0.33 -0.55 7.97 7.86 2ddaD1 TRP 44 HA 0.03 0.03 0.48 -0.75 4.62 4.41 2ddaD1 TRP 44 HB2 0.04 0.05 0.06 -0.04 3.23 3.34 2ddaD1 TRP 44 HB3 0.06 0.07 0.11 -0.04 3.23 3.44 2ddaD1 TRP 44 HD1 0.08 -0.01 -0.11 -0.04 7.22 7.14 2ddaD1 TRP 44 HE1 -0.01 0.33 -0.02 -0.04 10.20 10.46 2ddaD1 TRP 44 HE3 0.02 0.02 -0.01 -0.04 7.59 7.59 2ddaD1 TRP 44 HZ2 -0.01 -0.04 -0.49 -0.04 7.44 6.86 2ddaD1 TRP 44 HZ3 0.01 -0.03 -0.01 -0.04 7.13 7.06 2ddaD1 TRP 44 HH2 0.01 -0.03 -0.10 -0.04 7.19 7.03 2ddaD1 ALA 45 H 0.20 0.72 0.06 -0.55 8.40 8.84 2ddaD1 ALA 45 HA -0.06 -0.02 0.34 -0.75 4.34 3.84 2ddaD1 ALA 45 HB3 0.13 0.00 -0.05 -0.04 1.41 1.45 2ddaD1 ASN 46 H -0.00 0.59 -0.31 -0.55 8.53 8.26 2ddaD1 ASN 46 HA -0.05 0.02 0.48 -0.75 4.76 4.45 2ddaD1 ASN 46 HB2 -0.00 0.12 0.03 -0.04 2.88 2.99 2ddaD1 ASN 46 HB3 -0.02 -0.06 0.08 -0.04 2.79 2.75 2ddaD1 ASN 46 HD21 0.04 -0.10 -0.04 -0.04 7.03 6.89 2ddaD1 ASN 46 HD22 0.04 -0.00 -0.11 -0.04 7.74 7.62 2ddaD1 ARG 47 H -0.22 0.45 -0.39 -0.55 8.46 7.74 2ddaD1 ARG 47 HA -0.15 0.06 0.67 -0.75 4.34 4.18 2ddaD1 ARG 47 HB2 -0.72 0.15 0.09 -0.04 1.90 1.38 2ddaD1 ARG 47 HB3 -0.33 -0.10 0.08 -0.04 1.80 1.41 2ddaD1 ARG 47 HG2 -0.08 -0.08 0.03 -0.04 1.67 1.50 2ddaD1 ARG 47 HG3 -0.10 0.39 0.17 -0.04 1.67 2.09 2ddaD1 ARG 47 HD2 0.23 0.00 -0.02 -0.04 3.22 3.40 2ddaD1 ARG 47 HD3 -0.30 -0.04 0.02 -0.04 3.22 2.86 2ddaD1 CYS 48 H -0.25 0.35 -0.37 -0.55 8.50 7.68 2ddaD1 CYS 48 HA -0.14 0.03 0.22 -0.75 4.58 3.94 2ddaD1 CYS 48 HB2 -0.11 0.12 -0.52 -0.04 2.97 2.41 2ddaD1 CYS 48 HB3 -0.10 -0.09 0.12 -0.04 2.97 2.85 2ddaD1 THR 49 H -0.40 0.21 -0.21 -0.55 8.28 7.33 2ddaD1 THR 49 HA -0.06 0.13 0.85 -0.75 4.39 4.55 2ddaD1 THR 49 HB -0.52 -0.01 -0.06 -0.04 4.32 3.70 2ddaD1 THR 49 HG23 0.02 -0.02 -0.26 -0.04 1.22 0.92 2ddaD1 PHE 50 H 0.15 0.18 -0.01 -0.55 8.34 8.10 2ddaD1 PHE 50 HA 0.06 0.13 0.55 -0.75 4.62 4.60 2ddaD1 PHE 50 HB2 -0.01 -0.01 0.01 -0.04 3.15 3.11 2ddaD1 PHE 50 HB3 0.01 -0.01 0.16 -0.04 3.06 3.18 2ddaD1 PHE 50 HD2 0.04 0.01 -0.07 -0.04 7.28 7.22 2ddaD1 PHE 50 HE2 0.07 -0.04 -0.21 -0.04 7.38 7.16 2ddaD1 PHE 50 HZ 0.06 0.02 -0.08 -0.04 7.32 7.29 2ddaD1 ALA 51 H 0.13 0.63 0.12 -0.55 8.40 8.73 2ddaD1 ALA 51 HA -0.16 0.05 0.40 -0.75 4.34 3.88 2ddaD1 ALA 51 HB3 0.20 0.01 -0.11 -0.04 1.41 1.47 2ddaD1 HIS 52 H 0.06 0.09 0.06 -0.55 8.41 8.07 2ddaD1 HIS 52 HA -0.07 0.11 0.69 -0.75 4.63 4.60 2ddaD1 HIS 52 HB2 -0.11 -0.06 0.07 -0.04 3.26 3.12 2ddaD1 HIS 52 HB3 -0.20 0.16 -0.08 -0.04 3.20 3.04 2ddaD1 HIS 52 HD2 -0.09 -0.03 -0.03 -0.04 6.97 6.78 2ddaD1 HIS 52 HE1 -0.08 0.32 -0.09 -0.04 7.75 7.86 2ddaD1 SER 53 H -0.64 0.10 0.05 -0.55 8.46 7.43 2ddaD1 SER 53 HA -2.27 0.10 0.52 -0.75 4.49 2.08 2ddaD1 SER 53 HB2 -0.84 0.07 -0.05 -0.04 3.95 3.09 2ddaD1 SER 53 HB3 -2.01 -0.02 0.03 -0.04 3.93 1.89 2ddaD1 PRO 54 HA -0.19 0.14 0.50 -0.51 4.44 4.38 2ddaD1 PRO 54 HB2 -0.12 -0.14 0.02 -0.04 2.28 2.01 2ddaD1 PRO 54 HB3 -0.10 0.04 0.11 -0.04 2.02 2.03 2ddaD1 PRO 54 HG2 -0.06 0.02 0.06 -0.04 2.03 2.02 2ddaD1 PRO 54 HG3 -0.10 0.08 0.06 -0.04 2.03 2.04 2ddaD1 PRO 54 HD2 -0.36 0.06 0.17 -0.04 3.68 3.50 2ddaD1 PRO 54 HD3 -0.54 0.20 0.19 -0.04 3.65 3.47 2ddaD1 PRO 55 HA -0.15 0.20 0.33 -0.51 4.44 4.31 2ddaD1 PRO 55 HB2 -0.10 -0.00 -0.03 -0.04 2.28 2.11 2ddaD1 PRO 55 HB3 -0.12 0.08 0.08 -0.04 2.02 2.02 2ddaD1 PRO 55 HG2 -0.10 0.02 0.08 -0.04 2.03 1.98 2ddaD1 PRO 55 HG3 -0.14 0.10 0.09 -0.04 2.03 2.03 2ddaD1 PRO 55 HD2 -0.10 0.03 0.19 -0.04 3.68 3.76 2ddaD1 PRO 55 HD3 -0.14 0.18 0.23 -0.04 3.65 3.87 2ddaD1 ASN 56 H -0.09 0.10 -0.19 -0.55 8.53 7.80 2ddaD1 ASN 56 HA -0.06 0.10 0.45 -0.75 4.76 4.50 2ddaD1 ASN 56 HB2 -0.04 0.04 -0.08 -0.04 2.88 2.76 2ddaD1 ASN 56 HB3 -0.04 0.02 0.06 -0.04 2.79 2.79 2ddaD1 ASN 56 HD21 -0.04 0.01 -0.02 -0.04 7.03 6.94 2ddaD1 ASN 56 HD22 -0.03 0.05 -0.08 -0.04 7.74 7.63 2ddaD1 LYS 57 H -0.11 0.24 -0.46 -0.55 8.42 7.54 2ddaD1 LYS 57 HA -0.03 0.09 0.60 -0.75 4.32 4.22 2ddaD1 LYS 57 HB2 -0.19 0.18 0.01 -0.04 1.87 1.84 2ddaD1 LYS 57 HB3 -0.02 -0.01 0.13 -0.04 1.79 1.85 2ddaD1 LYS 57 HG2 -0.03 -0.11 -0.07 -0.04 1.46 1.20 2ddaD1 LYS 57 HG3 0.01 0.01 0.01 -0.04 1.46 1.44 2ddaD1 LYS 57 HD2 0.08 0.02 0.01 -0.04 1.69 1.76 2ddaD1 LYS 57 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 2ddaD1 LYS 57 HE2 0.03 -0.04 -0.06 -0.04 2.99 2.88 2ddaD1 LYS 57 HE3 0.09 0.01 -0.02 -0.04 2.99 3.02 2ddaD1 ARG 58 H -0.09 0.49 -0.69 -0.55 8.46 7.61 2ddaD1 ARG 58 HA -0.07 0.07 0.47 -0.75 4.34 4.06 2ddaD1 ARG 58 HB2 -0.10 -0.09 0.11 -0.04 1.90 1.78 2ddaD1 ARG 58 HB3 -0.11 0.05 -0.10 -0.04 1.80 1.60 2ddaD1 ARG 58 HG2 -0.19 0.08 -0.31 -0.04 1.67 1.22 2ddaD1 ARG 58 HG3 -0.14 0.02 0.10 -0.04 1.67 1.62 2ddaD1 ARG 58 HD2 -0.13 0.24 -0.11 -0.04 3.22 3.19 2ddaD1 ARG 58 HD3 -0.13 -0.06 -0.14 -0.04 3.22 2.84 2ddaD1 THR 59 H -0.06 0.21 -0.02 -0.55 8.28 7.87 2ddaD1 THR 59 HA -0.08 0.24 1.01 -0.75 4.39 4.82 2ddaD1 THR 59 HB -0.05 0.16 -0.20 -0.04 4.32 4.20 2ddaD1 THR 59 HG23 -0.06 -0.01 -0.05 -0.04 1.22 1.06 2ddaD1 VAL 60 H -0.08 0.47 -0.05 -0.55 8.24 8.03 2ddaD1 VAL 60 HA -0.06 0.09 0.75 -0.75 4.13 4.15 2ddaD1 VAL 60 HB -0.11 0.04 0.01 -0.04 2.12 2.02 2ddaD1 VAL 60 HG13 -0.08 -0.03 -0.15 -0.04 0.97 0.68 2ddaD1 VAL 60 HG23 -0.11 -0.02 -0.31 -0.04 0.95 0.48 2ddaD1 GLY 61 H -0.03 0.17 -0.04 -0.55 8.43 7.97 2ddaD1 GLY 61 HA2 -0.02 0.04 0.28 -0.51 4.01 3.80 2ddaD1 GLY 61 HA3 -0.02 -0.02 0.50 -0.51 4.01 3.97 2ddaD1 LYS 62 H -0.02 0.10 0.23 -0.55 8.42 8.18 2ddaD1 LYS 62 HA -0.03 0.10 0.48 -0.75 4.32 4.12 2ddaD1 LYS 62 HB2 -0.01 -0.04 0.12 -0.04 1.87 1.89 2ddaD1 LYS 62 HB3 -0.02 0.04 0.06 -0.04 1.79 1.83 2ddaD1 LYS 62 HG2 -0.01 0.00 -0.02 -0.04 1.46 1.39 2ddaD1 LYS 62 HG3 -0.02 0.01 -0.00 -0.04 1.46 1.40 2ddaD1 LYS 62 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.60 2ddaD1 LYS 62 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 2ddaD1 LYS 62 HE2 -0.02 0.05 0.02 -0.04 2.99 3.00 2ddaD1 LYS 62 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2ddaD1 LEU 63 H -0.04 0.25 0.03 -0.55 8.37 8.06 2ddaD1 LEU 63 HA -0.05 -0.00 0.27 -0.75 4.35 3.82 2ddaD1 LEU 63 HB2 -0.09 -0.07 0.06 -0.04 1.64 1.50 2ddaD1 LEU 63 HB3 -0.09 0.05 0.04 -0.04 1.64 1.60 2ddaD1 LEU 63 HG -0.05 0.03 0.11 -0.04 1.64 1.69 2ddaD1 LEU 63 HD13 -0.14 0.00 -0.07 -0.04 0.93 0.68 2ddaD1 LEU 63 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.82 2ddaD1 ARG 64 H -0.06 0.10 0.24 -0.55 8.46 8.18 2ddaD1 ARG 64 HA -0.08 0.19 0.80 -0.75 4.34 4.49 2ddaD1 ARG 64 HB2 -0.07 0.00 0.17 -0.04 1.90 1.96 2ddaD1 ARG 64 HB3 -0.09 -0.06 0.08 -0.04 1.80 1.69 2ddaD1 ARG 64 HG2 -0.10 0.13 0.09 -0.04 1.67 1.75 2ddaD1 ARG 64 HG3 -0.08 -0.02 0.02 -0.04 1.67 1.55 2ddaD1 ARG 64 HD2 -0.10 -0.05 -0.00 -0.04 3.22 3.03 2ddaD1 ARG 64 HD3 -0.09 -0.04 0.00 -0.04 3.22 3.06 2ddaD1 CYS 65 H -0.10 0.56 0.32 -0.55 8.50 8.73 2ddaD1 CYS 65 HA -0.11 0.13 1.05 -0.75 4.58 4.90 2ddaD1 CYS 65 HB2 -0.10 0.17 0.08 -0.04 2.97 3.08 2ddaD1 CYS 65 HB3 -0.10 -0.09 -0.15 -0.04 2.97 2.59 2ddaD1 GLY 66 H -0.07 0.94 0.40 -0.55 8.43 9.14 2ddaD1 GLY 66 HA2 -0.17 0.16 0.74 -0.51 4.01 4.23 2ddaD1 GLY 66 HA3 -0.16 -0.06 0.45 -0.51 4.01 3.73 2ddaD1 GLU 67 H -0.12 0.21 0.14 -0.55 8.60 8.28 2ddaD1 GLU 67 HA 0.15 0.32 1.01 -0.75 4.29 5.01 2ddaD1 GLU 67 HB2 -0.01 0.08 -0.40 -0.04 2.09 1.72 2ddaD1 GLU 67 HB3 0.17 -0.07 0.01 -0.04 1.99 2.05 2ddaD1 GLU 67 HG2 0.15 -0.02 -0.25 -0.04 2.34 2.19 2ddaD1 GLU 67 HG3 0.10 0.09 -0.02 -0.04 2.34 2.48 2ddaD1 ASN 68 H 0.14 0.58 0.31 -0.55 8.53 9.02 2ddaD1 ASN 68 HA -0.09 0.13 0.79 -0.75 4.76 4.84 2ddaD1 ASN 68 HB2 -0.92 -0.04 0.10 -0.04 2.88 1.98 2ddaD1 ASN 68 HB3 -2.98 0.02 0.01 -0.04 2.79 -0.21 2ddaD1 ASN 68 HD21 -0.28 0.37 0.07 -0.04 7.03 7.15 2ddaD1 ASN 68 HD22 -0.40 -0.06 -0.05 -0.04 7.74 7.20 2ddaD1 ILE 69 H 0.10 0.21 0.16 -0.55 8.25 8.17 2ddaD1 ILE 69 HA 0.62 0.35 1.03 -0.75 4.18 5.42 2ddaD1 ILE 69 HB 0.03 -0.06 -0.05 -0.04 1.89 1.77 2ddaD1 ILE 69 HG12 0.18 0.14 -0.51 -0.04 1.49 1.26 2ddaD1 ILE 69 HG13 -0.27 -0.06 -0.30 -0.04 1.21 0.54 2ddaD1 ILE 69 HG23 0.38 0.01 -0.07 -0.04 0.93 1.21 2ddaD1 ILE 69 HD13 0.18 0.02 -0.05 -0.04 0.88 0.98 2ddaD1 PHE 70 H 0.72 0.63 0.34 -0.55 8.34 9.48 2ddaD1 PHE 70 HA 0.34 0.11 0.69 -0.75 4.62 5.00 2ddaD1 PHE 70 HB2 -0.09 0.07 -0.16 -0.04 3.15 2.93 2ddaD1 PHE 70 HB3 -0.08 -0.08 0.01 -0.04 3.06 2.87 2ddaD1 PHE 70 HD2 -0.33 -0.02 -0.14 -0.04 7.28 6.75 2ddaD1 PHE 70 HE2 -0.40 -0.02 -0.12 -0.04 7.38 6.80 2ddaD1 PHE 70 HZ -0.75 -0.03 -0.08 -0.04 7.32 6.42 2ddaD1 MET 71 H -0.75 0.26 0.20 -0.55 8.47 7.64 2ddaD1 MET 71 HA -0.05 0.40 1.01 -0.75 4.52 5.13 2ddaD1 MET 71 HB2 -0.38 -0.04 -0.06 -0.04 2.15 1.63 2ddaD1 MET 71 HB3 -0.77 -0.02 0.05 -0.04 2.03 1.25 2ddaD1 MET 71 HG2 -0.20 -0.00 -0.08 -0.04 2.63 2.30 2ddaD1 MET 71 HG3 -0.07 0.09 -0.02 -0.04 2.56 2.52 2ddaD1 MET 71 HE3 -0.39 -0.00 -0.04 -0.04 2.10 1.62 2ddaD1 SER 72 H 0.03 0.61 0.36 -0.55 8.46 8.92 2ddaD1 SER 72 HA -0.15 0.09 0.66 -0.75 4.49 4.33 2ddaD1 SER 72 HB2 0.40 -0.08 0.12 -0.04 3.95 4.35 2ddaD1 SER 72 HB3 -0.02 0.03 -0.03 -0.04 3.93 3.86 2ddaD1 SER 73 H 0.08 0.11 0.15 -0.55 8.46 8.26 2ddaD1 SER 73 HA 0.11 0.20 0.34 -0.75 4.49 4.38 2ddaD1 SER 73 HB2 0.04 0.00 0.13 -0.04 3.95 4.08 2ddaD1 SER 73 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 2ddaD1 GLN 74 H 0.16 -0.00 -0.00 -0.55 8.47 8.08 2ddaD1 GLN 74 HA -0.01 0.27 0.72 -0.75 4.36 4.59 2ddaD1 GLN 74 HB2 -0.19 -0.06 -0.02 -0.04 2.15 1.85 2ddaD1 GLN 74 HB3 -0.25 0.09 0.06 -0.04 2.02 1.88 2ddaD1 GLN 74 HG2 0.02 -0.12 -0.15 -0.04 2.40 2.10 2ddaD1 GLN 74 HG3 -0.07 -0.01 -0.01 -0.04 2.39 2.26 2ddaD1 GLN 74 HE21 -0.04 -0.01 0.04 -0.04 6.97 6.92 2ddaD1 GLN 74 HE22 -0.11 -0.01 0.03 -0.04 7.69 7.56 2ddaD1 PRO 75 HA -0.26 0.05 0.47 -0.51 4.44 4.20 2ddaD1 PRO 75 HB2 -0.33 0.01 -0.11 -0.04 2.28 1.82 2ddaD1 PRO 75 HB3 -1.05 0.02 0.01 -0.04 2.02 0.95 2ddaD1 PRO 75 HG2 -0.35 0.01 0.02 -0.04 2.03 1.67 2ddaD1 PRO 75 HG3 -0.44 0.04 0.03 -0.04 2.03 1.62 2ddaD1 PRO 75 HD2 -0.34 0.07 0.18 -0.04 3.68 3.55 2ddaD1 PRO 75 HD3 -0.63 0.22 0.12 -0.04 3.65 3.32 2ddaD1 PHE 76 H 0.15 0.16 0.09 -0.55 8.34 8.18 2ddaD1 PHE 76 HA -0.17 0.24 0.80 -0.75 4.62 4.74 2ddaD1 PHE 76 HB2 -0.53 -0.05 -0.07 -0.04 3.15 2.46 2ddaD1 PHE 76 HB3 -0.36 0.01 -0.06 -0.04 3.06 2.62 2ddaD1 PHE 76 HD2 -0.10 -0.00 -0.14 -0.04 7.28 7.00 2ddaD1 PHE 76 HE2 -0.02 -0.05 -0.06 -0.04 7.38 7.21 2ddaD1 PHE 76 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.20 2ddaD1 PRO 77 HA 0.00 0.10 0.57 -0.51 4.44 4.60 2ddaD1 PRO 77 HB2 0.04 -0.11 -0.02 -0.04 2.28 2.15 2ddaD1 PRO 77 HB3 0.01 0.13 0.09 -0.04 2.02 2.21 2ddaD1 PRO 77 HG2 0.01 -0.13 0.09 -0.04 2.03 1.96 2ddaD1 PRO 77 HG3 -0.01 0.14 0.06 -0.04 2.03 2.18 2ddaD1 PRO 77 HD2 0.03 0.13 0.20 -0.04 3.68 4.00 2ddaD1 PRO 77 HD3 -0.09 0.22 0.08 -0.04 3.65 3.82 2ddaD1 TRP 78 H 0.24 0.18 0.11 -0.55 7.97 7.96 2ddaD1 TRP 78 HA -0.03 0.10 0.23 -0.75 4.62 4.16 2ddaD1 TRP 78 HB2 0.12 -0.03 0.08 -0.04 3.23 3.36 2ddaD1 TRP 78 HB3 0.14 0.06 -0.13 -0.04 3.23 3.26 2ddaD1 TRP 78 HD1 0.19 -0.02 0.03 -0.04 7.22 7.37 2ddaD1 TRP 78 HE1 0.01 0.00 -0.04 -0.04 10.20 10.13 2ddaD1 TRP 78 HE3 0.13 -0.02 -0.08 -0.04 7.59 7.58 2ddaD1 TRP 78 HZ2 0.18 -0.10 -0.32 -0.04 7.44 7.16 2ddaD1 TRP 78 HZ3 0.42 0.04 -0.26 -0.04 7.13 7.29 2ddaD1 TRP 78 HH2 0.38 0.01 -0.23 -0.04 7.19 7.30 2ddaD1 SER 79 H 0.16 0.08 -0.32 -0.55 8.46 7.82 2ddaD1 SER 79 HA 0.07 0.12 0.36 -0.75 4.49 4.29 2ddaD1 SER 79 HB2 0.02 0.09 -0.02 -0.04 3.95 4.00 2ddaD1 SER 79 HB3 0.07 0.03 0.01 -0.04 3.93 4.00 2ddaD1 GLY 80 H -0.05 0.19 -0.26 -0.55 8.43 7.76 2ddaD1 GLY 80 HA2 -0.13 0.07 0.35 -0.51 4.01 3.79 2ddaD1 GLY 80 HA3 -0.13 0.08 0.23 -0.51 4.01 3.69 2ddaD1 VAL 81 H -0.43 0.34 -0.30 -0.55 8.24 7.30 2ddaD1 VAL 81 HA -1.41 0.06 0.33 -0.75 4.13 2.36 2ddaD1 VAL 81 HB -0.54 0.11 -0.02 -0.04 2.12 1.63 2ddaD1 VAL 81 HG13 -1.48 -0.01 -0.23 -0.04 0.97 -0.80 2ddaD1 VAL 81 HG23 -1.49 0.02 -0.18 -0.04 0.95 -0.74 2ddaD1 VAL 82 H -0.22 0.40 -0.35 -0.55 8.24 7.51 2ddaD1 VAL 82 HA 0.02 0.05 0.37 -0.75 4.13 3.82 2ddaD1 VAL 82 HB -0.01 0.09 0.07 -0.04 2.12 2.23 2ddaD1 VAL 82 HG13 -0.16 0.00 -0.17 -0.04 0.97 0.60 2ddaD1 VAL 82 HG23 0.29 0.04 -0.05 -0.04 0.95 1.20 2ddaD1 GLN 83 H -0.13 0.54 -0.07 -0.55 8.47 8.26 2ddaD1 GLN 83 HA 0.06 0.06 0.48 -0.75 4.36 4.21 2ddaD1 GLN 83 HB2 -0.06 0.05 0.08 -0.04 2.15 2.18 2ddaD1 GLN 83 HB3 -0.10 0.07 0.06 -0.04 2.02 2.02 2ddaD1 GLN 83 HG2 -0.02 -0.02 -0.04 -0.04 2.40 2.27 2ddaD1 GLN 83 HG3 0.02 -0.02 -0.10 -0.04 2.39 2.25 2ddaD1 GLN 83 HE21 0.01 0.05 -0.03 -0.04 6.97 6.96 2ddaD1 GLN 83 HE22 0.11 -0.03 -0.01 -0.04 7.69 7.72 2ddaD1 ALA 84 H -0.31 0.38 -0.46 -0.55 8.40 7.47 2ddaD1 ALA 84 HA -0.06 0.04 0.45 -0.75 4.34 4.02 2ddaD1 ALA 84 HB3 -0.46 0.05 0.04 -0.04 1.41 0.99 2ddaD1 TRP 85 H -0.08 0.35 -0.24 -0.55 7.97 7.45 2ddaD1 TRP 85 HA 0.08 0.02 0.50 -0.75 4.62 4.47 2ddaD1 TRP 85 HB2 0.12 0.17 0.11 -0.04 3.23 3.59 2ddaD1 TRP 85 HB3 0.19 -0.02 -0.18 -0.04 3.23 3.19 2ddaD1 TRP 85 HD1 -0.19 -0.03 -0.02 -0.04 7.22 6.94 2ddaD1 TRP 85 HE1 0.02 0.45 -0.16 -0.04 10.20 10.47 2ddaD1 TRP 85 HE3 0.27 0.04 -0.08 -0.04 7.59 7.78 2ddaD1 TRP 85 HZ2 0.35 -0.01 -0.59 -0.04 7.44 7.14 2ddaD1 TRP 85 HZ3 0.47 -0.03 -0.16 -0.04 7.13 7.37 2ddaD1 TRP 85 HH2 0.52 -0.10 -0.31 -0.04 7.19 7.27 2ddaD1 TYR 86 H 0.38 0.52 -0.20 -0.55 8.29 8.43 2ddaD1 TYR 86 HA 0.36 0.01 0.37 -0.75 4.56 4.55 2ddaD1 TYR 86 HB2 0.16 0.07 0.09 -0.04 3.06 3.34 2ddaD1 TYR 86 HB3 0.09 0.11 0.12 -0.04 2.98 3.26 2ddaD1 TYR 86 HD2 0.15 0.01 -0.13 -0.04 7.15 7.14 2ddaD1 TYR 86 HE2 0.17 0.03 -0.08 -0.04 6.85 6.93 2ddaD1 ASP 87 H 0.18 0.35 -0.44 -0.55 8.40 7.94 2ddaD1 ASP 87 HA 0.04 0.02 0.28 -0.75 4.63 4.22 2ddaD1 ASP 87 HB2 0.07 0.08 0.12 -0.04 2.71 2.94 2ddaD1 ASP 87 HB3 0.05 -0.06 0.16 -0.04 2.70 2.80 2ddaD1 GLU 88 H 0.09 0.32 -0.64 -0.55 8.60 7.82 2ddaD1 GLU 88 HA 0.05 0.09 0.72 -0.75 4.29 4.40 2ddaD1 GLU 88 HB2 0.15 0.00 0.07 -0.04 2.09 2.27 2ddaD1 GLU 88 HB3 0.11 0.03 0.22 -0.04 1.99 2.31 2ddaD1 GLU 88 HG2 0.17 0.04 0.11 -0.04 2.34 2.61 2ddaD1 GLU 88 HG3 0.21 0.12 0.04 -0.04 2.34 2.66 2ddaD1 ILE 89 H -0.38 0.50 -0.08 -0.55 8.25 7.74 2ddaD1 ILE 89 HA -0.49 0.03 0.44 -0.75 4.18 3.40 2ddaD1 ILE 89 HB -0.29 0.02 0.04 -0.04 1.89 1.62 2ddaD1 ILE 89 HG12 -0.32 0.03 -0.01 -0.04 1.49 1.14 2ddaD1 ILE 89 HG13 -0.19 -0.13 0.01 -0.04 1.21 0.85 2ddaD1 ILE 89 HG23 -1.65 0.05 0.06 -0.04 0.93 -0.66 2ddaD1 ILE 89 HD13 -0.00 -0.00 -0.18 -0.04 0.88 0.66 2ddaD1 LYS 90 H -0.07 0.26 -0.43 -0.55 8.42 7.63 2ddaD1 LYS 90 HA 0.00 0.06 0.49 -0.75 4.32 4.11 2ddaD1 LYS 90 HB2 0.01 0.26 0.14 -0.04 1.87 2.24 2ddaD1 LYS 90 HB3 0.02 -0.03 0.06 -0.04 1.79 1.79 2ddaD1 LYS 90 HG2 0.02 -0.04 0.07 -0.04 1.46 1.46 2ddaD1 LYS 90 HG3 0.02 -0.02 0.08 -0.04 1.46 1.50 2ddaD1 LYS 90 HD2 -0.01 -0.08 0.01 -0.04 1.69 1.57 2ddaD1 LYS 90 HD3 0.03 0.03 0.10 -0.04 1.68 1.80 2ddaD1 LYS 90 HE2 0.04 -0.03 0.02 -0.04 2.99 2.97 2ddaD1 LYS 90 HE3 0.03 0.01 -0.01 -0.04 2.99 2.99 2ddaD1 ASN 91 H 0.03 0.43 -0.50 -0.55 8.53 7.94 2ddaD1 ASN 91 HA 0.04 0.29 0.60 -0.75 4.76 4.94 2ddaD1 ASN 91 HB2 0.07 -0.01 0.08 -0.04 2.88 2.98 2ddaD1 ASN 91 HB3 0.05 -0.05 0.08 -0.04 2.79 2.82 2ddaD1 ASN 91 HD21 0.03 -0.13 0.02 -0.04 7.03 6.91 2ddaD1 ASN 91 HD22 0.03 0.23 0.33 -0.04 7.74 8.28 2ddaD1 PHE 92 H 0.10 0.58 -0.04 -0.55 8.34 8.42 2ddaD1 PHE 92 HA 0.00 0.25 0.85 -0.75 4.62 4.97 2ddaD1 PHE 92 HB2 -0.05 -0.01 -0.17 -0.04 3.15 2.88 2ddaD1 PHE 92 HB3 -0.19 0.03 0.15 -0.04 3.06 3.01 2ddaD1 PHE 92 HD2 0.07 -0.02 -0.22 -0.04 7.28 7.07 2ddaD1 PHE 92 HE2 0.19 0.00 -0.08 -0.04 7.38 7.45 2ddaD1 PHE 92 HZ 0.06 0.05 -0.11 -0.04 7.32 7.29 2ddaD1 VAL 93 H -0.76 0.61 0.28 -0.55 8.24 7.81 2ddaD1 VAL 93 HA -0.08 0.14 0.78 -0.75 4.13 4.22 2ddaD1 VAL 93 HB -0.19 -0.08 0.06 -0.04 2.12 1.87 2ddaD1 VAL 93 HG13 -0.05 0.05 -0.02 -0.04 0.97 0.91 2ddaD1 VAL 93 HG23 -0.06 0.01 -0.20 -0.04 0.95 0.66 2ddaD1 TYR 94 H 0.10 0.16 0.17 -0.55 8.29 8.17 2ddaD1 TYR 94 HA -0.08 0.17 0.47 -0.75 4.56 4.35 2ddaD1 TYR 94 HB2 0.13 0.09 0.22 -0.04 3.06 3.46 2ddaD1 TYR 94 HB3 0.01 -0.05 0.14 -0.04 2.98 3.05 2ddaD1 TYR 94 HD2 0.02 -0.01 -0.02 -0.04 7.15 7.09 2ddaD1 TYR 94 HE2 -0.37 -0.04 0.04 -0.04 6.85 6.44 2ddaD1 GLY 95 H -0.96 0.60 0.29 -0.55 8.43 7.81 2ddaD1 GLY 95 HA2 -0.43 -0.03 0.29 -0.51 4.01 3.33 2ddaD1 GLY 95 HA3 -0.22 0.04 0.35 -0.51 4.01 3.67 2ddaD1 ILE 96 H -0.29 0.40 -0.79 -0.55 8.25 7.03 2ddaD1 ILE 96 HA -0.13 0.10 0.83 -0.75 4.18 4.23 2ddaD1 ILE 96 HB -0.20 0.05 0.03 -0.04 1.89 1.74 2ddaD1 ILE 96 HG12 -0.08 -0.04 -0.04 -0.04 1.49 1.29 2ddaD1 ILE 96 HG13 -0.10 0.04 -0.16 -0.04 1.21 0.95 2ddaD1 ILE 96 HG23 -0.10 -0.01 -0.25 -0.04 0.93 0.53 2ddaD1 ILE 96 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.71 2ddaD1 GLY 97 H -0.51 0.75 0.25 -0.55 8.43 8.38 2ddaD1 GLY 97 HA2 -0.51 0.03 0.28 -0.51 4.01 3.30 2ddaD1 GLY 97 HA3 -0.11 0.07 0.82 -0.51 4.01 4.28 2ddaD1 ALA 98 H 0.01 0.08 0.10 -0.55 8.40 8.05 2ddaD1 ALA 98 HA 0.09 0.29 0.48 -0.75 4.34 4.44 2ddaD1 ALA 98 HB3 0.05 -0.02 0.05 -0.04 1.41 1.46 2ddaD1 LYS 99 H 0.02 0.74 0.04 -0.55 8.42 8.68 2ddaD1 LYS 99 HA -0.01 -0.13 0.32 -0.75 4.32 3.74 2ddaD1 LYS 99 HB2 -0.05 0.05 -0.25 -0.04 1.87 1.57 2ddaD1 LYS 99 HB3 -0.04 0.03 -0.20 -0.04 1.79 1.54 2ddaD1 LYS 99 HG2 -0.01 0.02 -0.24 -0.04 1.46 1.19 2ddaD1 LYS 99 HG3 -0.01 -0.06 -0.09 -0.04 1.46 1.26 2ddaD1 LYS 99 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.54 2ddaD1 LYS 99 HD3 -0.03 0.01 -0.10 -0.04 1.68 1.52 2ddaD1 LYS 99 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 2ddaD1 LYS 99 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.86 2ddaD1 PRO 100 HA 0.00 0.14 0.35 -0.51 4.44 4.42 2ddaD1 PRO 100 HB2 0.01 -0.12 -0.05 -0.04 2.28 2.09 2ddaD1 PRO 100 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2ddaD1 PRO 100 HG2 0.02 -0.01 0.09 -0.04 2.03 2.09 2ddaD1 PRO 100 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 2ddaD1 PRO 100 HD2 0.02 0.22 0.65 -0.04 3.68 4.53 2ddaD1 PRO 100 HD3 0.01 0.08 0.11 -0.04 3.65 3.81 2ddaD1 PRO 101 HA 0.00 0.23 0.10 -0.51 4.44 4.27 2ddaD1 PRO 101 HB2 -0.00 0.01 0.03 -0.04 2.28 2.28 2ddaD1 PRO 101 HB3 -0.01 0.10 0.10 -0.04 2.02 2.18 2ddaD1 PRO 101 HG2 0.00 0.01 -0.00 -0.04 2.03 1.99 2ddaD1 PRO 101 HG3 -0.00 0.05 0.06 -0.04 2.03 2.09 2ddaD1 PRO 101 HD2 0.00 0.06 0.15 -0.04 3.68 3.86 2ddaD1 PRO 101 HD3 -0.01 0.16 0.18 -0.04 3.65 3.95 2ddaD1 GLY 102 H 0.02 0.03 -0.43 -0.55 8.43 7.50 2ddaD1 GLY 102 HA2 0.02 0.15 0.71 -0.51 4.01 4.37 2ddaD1 GLY 102 HA3 0.02 -0.04 0.24 -0.51 4.01 3.72 2ddaD1 SER 103 H 0.03 0.36 -0.15 -0.55 8.46 8.15 2ddaD1 SER 103 HA 0.05 -0.02 0.44 -0.75 4.49 4.20 2ddaD1 SER 103 HB2 0.06 0.05 -0.00 -0.04 3.95 4.02 2ddaD1 SER 103 HB3 0.07 0.03 -0.01 -0.04 3.93 3.98 2ddaD1 VAL 104 H 0.08 0.13 0.19 -0.55 8.24 8.08 2ddaD1 VAL 104 HA 0.05 0.08 0.78 -0.75 4.13 4.29 2ddaD1 VAL 104 HB 0.12 0.03 0.22 -0.04 2.12 2.44 2ddaD1 VAL 104 HG13 0.07 -0.03 -0.04 -0.04 0.97 0.93 2ddaD1 VAL 104 HG23 0.06 0.03 0.05 -0.04 0.95 1.05 2ddaD1 ILE 105 H 0.07 0.16 0.15 -0.55 8.25 8.09 2ddaD1 ILE 105 HA 0.14 0.23 0.80 -0.75 4.18 4.60 2ddaD1 ILE 105 HB 0.25 -0.04 0.02 -0.04 1.89 2.08 2ddaD1 ILE 105 HG12 0.37 0.02 -0.15 -0.04 1.49 1.68 2ddaD1 ILE 105 HG13 0.15 0.07 -0.03 -0.04 1.21 1.36 2ddaD1 ILE 105 HG23 0.21 0.08 -0.31 -0.04 0.93 0.88 2ddaD1 ILE 105 HD13 0.18 -0.01 -0.21 -0.04 0.88 0.80 2ddaD1 GLY 106 H -0.03 0.12 0.08 -0.55 8.43 8.05 2ddaD1 GLY 106 HA2 -0.09 0.08 0.22 -0.51 4.01 3.71 2ddaD1 GLY 106 HA3 -0.18 0.10 0.30 -0.51 4.01 3.73 2ddaD1 HIS 107 H -0.03 0.09 -0.30 -0.55 8.41 7.63 2ddaD1 HIS 107 HA -0.23 0.11 0.56 -0.75 4.63 4.31 2ddaD1 HIS 107 HB2 0.15 0.08 0.11 -0.04 3.26 3.57 2ddaD1 HIS 107 HB3 -0.10 -0.01 0.03 -0.04 3.20 3.08 2ddaD1 HIS 107 HD2 -0.46 -0.05 0.17 -0.04 6.97 6.59 2ddaD1 HIS 107 HE1 0.17 0.01 0.02 -0.04 7.75 7.91 2ddaD1 TYR 108 H 0.23 0.09 -0.13 -0.55 8.29 7.92 2ddaD1 TYR 108 HA 0.05 0.04 0.27 -0.75 4.56 4.16 2ddaD1 TYR 108 HB2 -0.12 0.07 0.11 -0.04 3.06 3.07 2ddaD1 TYR 108 HB3 -0.13 0.10 0.08 -0.04 2.98 3.00 2ddaD1 TYR 108 HD2 -0.63 -0.01 -0.02 -0.04 7.15 6.46 2ddaD1 TYR 108 HE2 -1.09 0.01 -0.08 -0.04 6.85 5.65 2ddaD1 THR 109 H -0.11 0.39 -0.18 -0.55 8.28 7.83 2ddaD1 THR 109 HA -0.56 0.09 0.27 -0.75 4.39 3.43 2ddaD1 THR 109 HB 0.14 -0.03 0.05 -0.04 4.32 4.44 2ddaD1 THR 109 HG23 -0.08 0.07 -0.04 -0.04 1.22 1.13 2ddaD1 GLN 110 H -0.20 0.33 -0.53 -0.55 8.47 7.52 2ddaD1 GLN 110 HA -0.32 -0.10 0.43 -0.75 4.36 3.62 2ddaD1 GLN 110 HB2 -0.45 0.09 0.11 -0.04 2.15 1.87 2ddaD1 GLN 110 HB3 -0.57 0.13 0.01 -0.04 2.02 1.55 2ddaD1 GLN 110 HG2 -0.96 -0.08 -0.14 -0.04 2.40 1.17 2ddaD1 GLN 110 HG3 -2.32 0.05 -0.15 -0.04 2.39 -0.07 2ddaD1 GLN 110 HE21 -0.29 -0.03 0.08 -0.04 6.97 6.69 2ddaD1 GLN 110 HE22 -0.27 0.15 0.28 -0.04 7.69 7.80 2ddaD1 VAL 111 H -0.07 0.05 -0.37 -0.55 8.24 7.30 2ddaD1 VAL 111 HA 0.22 -0.02 -0.26 -0.75 4.13 3.31 2ddaD1 VAL 111 HB 0.12 0.28 0.14 -0.04 2.12 2.61 2ddaD1 VAL 111 HG13 0.34 -0.02 -0.21 -0.04 0.97 1.03 2ddaD1 VAL 111 HG23 0.32 0.02 -0.08 -0.04 0.95 1.17 2ddaD1 VAL 112 H -0.07 0.23 0.05 -0.55 8.24 7.90 2ddaD1 VAL 112 HA 0.16 0.22 0.70 -0.75 4.13 4.45 2ddaD1 VAL 112 HB 0.18 0.01 0.10 -0.04 2.12 2.37 2ddaD1 VAL 112 HG13 0.28 0.00 -0.11 -0.04 0.97 1.10 2ddaD1 VAL 112 HG23 -0.26 0.02 -0.15 -0.04 0.95 0.53 2ddaD1 TRP 113 H 0.23 0.18 -0.96 -0.55 7.97 6.87 2ddaD1 TRP 113 HA 0.07 0.14 0.57 -0.75 4.62 4.64 2ddaD1 TRP 113 HB2 -0.12 0.12 0.18 -0.04 3.23 3.36 2ddaD1 TRP 113 HB3 -0.09 0.07 0.09 -0.04 3.23 3.26 2ddaD1 TRP 113 HD1 -0.17 0.01 -0.22 -0.04 7.22 6.80 2ddaD1 TRP 113 HE1 -0.13 0.08 -0.01 -0.04 10.20 10.10 2ddaD1 TRP 113 HE3 -0.06 0.28 0.07 -0.04 7.59 7.84 2ddaD1 TRP 113 HZ2 0.05 0.04 -0.02 -0.04 7.44 7.47 2ddaD1 TRP 113 HZ3 -0.01 0.09 -0.10 -0.04 7.13 7.06 2ddaD1 TRP 113 HH2 0.02 0.02 -0.23 -0.04 7.19 6.97 2ddaD1 TYR 114 H -0.39 0.48 0.34 -0.55 8.29 8.17 2ddaD1 TYR 114 HA -0.02 0.07 0.05 -0.75 4.56 3.91 2ddaD1 TYR 114 HB2 -0.06 -0.02 -0.15 -0.04 3.06 2.80 2ddaD1 TYR 114 HB3 -0.14 0.04 0.26 -0.04 2.98 3.11 2ddaD1 TYR 114 HD2 -0.46 0.24 -0.01 -0.04 7.15 6.87 2ddaD1 TYR 114 HE2 -0.16 0.01 -0.06 -0.04 6.85 6.60 2ddaD1 LYS 115 H -1.00 0.03 -0.15 -0.55 8.42 6.75 2ddaD1 LYS 115 HA -0.24 0.12 0.46 -0.75 4.32 3.91 2ddaD1 LYS 115 HB2 -1.36 -0.04 0.03 -0.04 1.87 0.45 2ddaD1 LYS 115 HB3 -0.16 0.03 -0.02 -0.04 1.79 1.59 2ddaD1 LYS 115 HG2 -0.01 -0.09 0.03 -0.04 1.46 1.35 2ddaD1 LYS 115 HG3 0.04 0.05 0.09 -0.04 1.46 1.60 2ddaD1 LYS 115 HD2 -0.00 0.08 0.09 -0.04 1.69 1.81 2ddaD1 LYS 115 HD3 0.03 -0.17 -0.05 -0.04 1.68 1.45 2ddaD1 LYS 115 HE2 0.22 0.01 0.16 -0.04 2.99 3.34 2ddaD1 LYS 115 HE3 0.08 0.09 0.21 -0.04 2.99 3.32 2ddaD1 SER 116 H 0.17 0.32 -0.42 -0.55 8.46 7.98 2ddaD1 SER 116 HA 0.00 0.12 0.40 -0.75 4.49 4.26 2ddaD1 SER 116 HB2 0.23 0.17 0.08 -0.04 3.95 4.39 2ddaD1 SER 116 HB3 0.15 -0.11 -0.09 -0.04 3.93 3.84 2ddaD1 TYR 117 H -0.31 0.30 0.28 -0.55 8.29 8.00 2ddaD1 TYR 117 HA 0.02 0.22 0.64 -0.75 4.56 4.69 2ddaD1 TYR 117 HB2 0.00 0.12 0.17 -0.04 3.06 3.31 2ddaD1 TYR 117 HB3 0.01 -0.00 -0.13 -0.04 2.98 2.82 2ddaD1 TYR 117 HD2 -0.01 0.08 -0.01 -0.04 7.15 7.16 2ddaD1 TYR 117 HE2 -0.01 -0.03 0.02 -0.04 6.85 6.79 2ddaD1 LEU 118 H -0.39 0.53 0.26 -0.55 8.37 8.22 2ddaD1 LEU 118 HA -0.16 0.32 1.05 -0.75 4.35 4.81 2ddaD1 LEU 118 HB2 -0.33 -0.10 0.18 -0.04 1.64 1.36 2ddaD1 LEU 118 HB3 -0.26 -0.12 0.00 -0.04 1.64 1.22 2ddaD1 LEU 118 HG -0.85 0.12 -0.03 -0.04 1.64 0.84 2ddaD1 LEU 118 HD13 -0.18 -0.05 -0.05 -0.04 0.93 0.61 2ddaD1 LEU 118 HD23 0.01 0.04 -0.12 -0.04 0.89 0.78 2ddaD1 ILE 119 H -0.29 0.56 0.22 -0.55 8.25 8.20 2ddaD1 ILE 119 HA -0.50 0.35 0.75 -0.75 4.18 4.02 2ddaD1 ILE 119 HB -0.44 0.12 -0.19 -0.04 1.89 1.33 2ddaD1 ILE 119 HG12 -0.58 -0.15 -0.26 -0.04 1.49 0.47 2ddaD1 ILE 119 HG13 -0.94 0.22 -0.03 -0.04 1.21 0.41 2ddaD1 ILE 119 HG23 -0.24 -0.02 -0.18 -0.04 0.93 0.45 2ddaD1 ILE 119 HD13 -0.72 -0.01 -0.16 -0.04 0.88 -0.06 2ddaD1 GLY 120 H -0.55 0.60 0.21 -0.55 8.43 8.14 2ddaD1 GLY 120 HA2 -1.89 0.05 0.76 -0.51 4.01 2.43 2ddaD1 GLY 120 HA3 -0.71 -0.11 0.33 -0.51 4.01 3.00 2ddaD1 CYS 121 H -0.58 0.16 0.22 -0.55 8.50 7.76 2ddaD1 CYS 121 HA 0.03 0.35 1.15 -0.75 4.58 5.35 2ddaD1 CYS 121 HB2 -0.22 -0.09 -0.07 -0.04 2.97 2.54 2ddaD1 CYS 121 HB3 -0.04 0.08 0.01 -0.04 2.97 2.98 2ddaD1 ALA 122 H 0.43 0.67 0.34 -0.55 8.40 9.30 2ddaD1 ALA 122 HA 0.40 -0.03 0.57 -0.75 4.34 4.53 2ddaD1 ALA 122 HB3 0.22 0.07 -0.12 -0.04 1.41 1.54 2ddaD1 SER 123 H 0.35 0.10 0.18 -0.55 8.46 8.55 2ddaD1 SER 123 HA 0.01 0.40 1.13 -0.75 4.49 5.27 2ddaD1 SER 123 HB2 -0.80 0.03 -0.02 -0.04 3.95 3.12 2ddaD1 SER 123 HB3 -0.35 -0.08 -0.01 -0.04 3.93 3.44 2ddaD1 ALA 124 H -0.16 0.56 0.30 -0.55 8.40 8.56 2ddaD1 ALA 124 HA -0.04 0.08 0.58 -0.75 4.34 4.20 2ddaD1 ALA 124 HB3 -0.05 0.05 -0.12 -0.04 1.41 1.25 2ddaD1 LYS 125 H -0.04 0.16 0.07 -0.55 8.42 8.05 2ddaD1 LYS 125 HA -0.24 0.12 0.92 -0.75 4.32 4.37 2ddaD1 LYS 125 HB2 0.13 -0.04 0.09 -0.04 1.87 2.01 2ddaD1 LYS 125 HB3 -0.02 -0.02 0.17 -0.04 1.79 1.88 2ddaD1 LYS 125 HG2 -0.18 -0.01 -0.41 -0.04 1.46 0.82 2ddaD1 LYS 125 HG3 -0.42 0.15 -0.10 -0.04 1.46 1.05 2ddaD1 LYS 125 HD2 0.14 -0.02 -0.06 -0.04 1.69 1.71 2ddaD1 LYS 125 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 2ddaD1 LYS 125 HE2 -0.05 -0.01 -0.19 -0.04 2.99 2.70 2ddaD1 LYS 125 HE3 -0.05 0.02 -0.37 -0.04 2.99 2.54 2ddaD1 CYS 126 H -0.26 0.54 0.27 -0.55 8.50 8.51 2ddaD1 CYS 126 HA -0.12 0.12 0.65 -0.75 4.58 4.48 2ddaD1 CYS 126 HB2 -0.15 -0.01 0.09 -0.04 2.97 2.85 2ddaD1 CYS 126 HB3 -0.11 0.01 0.04 -0.04 2.97 2.87 2ddaD1 SER 127 H -0.34 0.47 0.22 -0.55 8.46 8.26 2ddaD1 SER 127 HA -0.14 0.15 0.33 -0.75 4.49 4.08 2ddaD1 SER 127 HB2 -0.09 -0.09 0.18 -0.04 3.95 3.91 2ddaD1 SER 127 HB3 -0.10 0.22 -0.02 -0.04 3.93 3.98 2ddaD1 SER 128 H -0.09 0.18 0.13 -0.55 8.46 8.14 2ddaD1 SER 128 HA -0.01 0.10 0.47 -0.75 4.49 4.30 2ddaD1 SER 128 HB2 0.03 0.04 0.12 -0.04 3.95 4.09 2ddaD1 SER 128 HB3 -0.01 0.00 0.13 -0.04 3.93 4.01 2ddaD1 SER 129 H -0.11 -0.04 -0.38 -0.55 8.46 7.38 2ddaD1 SER 129 HA 0.04 0.45 0.91 -0.75 4.49 5.14 2ddaD1 SER 129 HB2 -0.02 -0.00 0.17 -0.04 3.95 4.07 2ddaD1 SER 129 HB3 -0.02 -0.02 -0.02 -0.04 3.93 3.83 2ddaD1 LYS 130 H -0.42 0.40 -0.30 -0.55 8.42 7.54 2ddaD1 LYS 130 HA -0.08 0.19 0.71 -0.75 4.32 4.38 2ddaD1 LYS 130 HB2 -0.11 0.08 -0.26 -0.04 1.87 1.55 2ddaD1 LYS 130 HB3 -0.17 -0.15 0.03 -0.04 1.79 1.45 2ddaD1 LYS 130 HG2 -0.11 -0.05 -0.20 -0.04 1.46 1.06 2ddaD1 LYS 130 HG3 -0.09 0.03 -0.06 -0.04 1.46 1.30 2ddaD1 LYS 130 HD2 -0.07 -0.01 -0.07 -0.04 1.69 1.50 2ddaD1 LYS 130 HD3 -0.09 -0.02 -0.07 -0.04 1.68 1.46 2ddaD1 LYS 130 HE2 -0.05 -0.02 -0.13 -0.04 2.99 2.75 2ddaD1 LYS 130 HE3 -0.04 -0.06 -0.08 -0.04 2.99 2.77 2ddaD1 TYR 131 H 0.14 0.80 0.28 -0.55 8.29 8.96 2ddaD1 TYR 131 HA -0.08 0.19 1.07 -0.75 4.56 4.99 2ddaD1 TYR 131 HB2 0.24 0.06 -0.02 -0.04 3.06 3.29 2ddaD1 TYR 131 HB3 -0.00 -0.06 -0.03 -0.04 2.98 2.85 2ddaD1 TYR 131 HD2 -0.02 0.02 -0.37 -0.04 7.15 6.74 2ddaD1 TYR 131 HE2 -0.03 0.19 -0.11 -0.04 6.85 6.87 2ddaD1 LEU 132 H -0.11 0.65 0.35 -0.55 8.37 8.71 2ddaD1 LEU 132 HA 0.20 0.26 1.14 -0.75 4.35 5.19 2ddaD1 LEU 132 HB2 0.02 -0.04 -0.14 -0.04 1.64 1.43 2ddaD1 LEU 132 HB3 -0.02 0.06 0.19 -0.04 1.64 1.83 2ddaD1 LEU 132 HG 0.14 -0.01 -0.26 -0.04 1.64 1.48 2ddaD1 LEU 132 HD13 0.31 0.04 -0.08 -0.04 0.93 1.17 2ddaD1 LEU 132 HD23 -0.05 0.07 -0.18 -0.04 0.89 0.70 2ddaD1 TYR 133 H 0.50 0.86 0.43 -0.55 8.29 9.52 2ddaD1 TYR 133 HA 0.21 0.12 0.84 -0.75 4.56 4.97 2ddaD1 TYR 133 HB2 0.19 0.00 0.10 -0.04 3.06 3.31 2ddaD1 TYR 133 HB3 -0.18 -0.04 -0.10 -0.04 2.98 2.62 2ddaD1 TYR 133 HD2 -1.05 0.09 -0.17 -0.04 7.15 5.98 2ddaD1 TYR 133 HE2 -0.35 0.05 -0.14 -0.04 6.85 6.37 2ddaD1 VAL 134 H 0.71 0.46 0.28 -0.55 8.24 9.14 2ddaD1 VAL 134 HA 0.57 0.32 1.15 -0.75 4.13 5.42 2ddaD1 VAL 134 HB 0.38 0.04 0.22 -0.04 2.12 2.71 2ddaD1 VAL 134 HG13 0.32 -0.00 -0.13 -0.04 0.97 1.11 2ddaD1 VAL 134 HG23 0.42 -0.01 -0.20 -0.04 0.95 1.13 2ddaD1 CYS 135 H 0.50 0.48 0.25 -0.55 8.50 9.18 2ddaD1 CYS 135 HA 0.06 0.13 0.94 -0.75 4.58 4.96 2ddaD1 CYS 135 HB2 0.28 -0.02 0.06 -0.04 2.97 3.24 2ddaD1 CYS 135 HB3 -0.37 0.09 -0.12 -0.04 2.97 2.52 2ddaD1 GLN 136 H -0.21 0.63 0.29 -0.55 8.47 8.63 2ddaD1 GLN 136 HA 0.02 0.30 1.00 -0.75 4.36 4.93 2ddaD1 GLN 136 HB2 -0.14 -0.09 0.09 -0.04 2.15 1.97 2ddaD1 GLN 136 HB3 -0.09 0.10 0.07 -0.04 2.02 2.06 2ddaD1 GLN 136 HG2 0.01 0.07 -0.09 -0.04 2.40 2.35 2ddaD1 GLN 136 HG3 0.03 -0.10 -0.21 -0.04 2.39 2.06 2ddaD1 GLN 136 HE21 -0.06 0.11 -0.19 -0.04 6.97 6.78 2ddaD1 GLN 136 HE22 -0.04 -0.05 -0.13 -0.04 7.69 7.43 2ddaD1 TYR 137 H 0.06 0.52 0.02 -0.55 8.29 8.34 2ddaD1 TYR 137 HA -0.19 0.35 0.91 -0.75 4.56 4.87 2ddaD1 TYR 137 HB2 -0.16 -0.24 0.01 -0.04 3.06 2.62 2ddaD1 TYR 137 HB3 -0.13 0.18 -0.11 -0.04 2.98 2.88 2ddaD1 TYR 137 HD2 -0.11 0.07 -0.31 -0.04 7.15 6.76 2ddaD1 TYR 137 HE2 -0.10 -0.02 -0.15 -0.04 6.85 6.54 2ddaD1 CYS 138 H -0.18 0.75 0.23 -0.55 8.50 8.75 2ddaD1 CYS 138 HA -0.14 0.08 0.97 -0.75 4.58 4.74 2ddaD1 CYS 138 HB2 -0.26 -0.03 0.00 -0.04 2.97 2.64 2ddaD1 CYS 138 HB3 -0.17 0.04 -0.06 -0.04 2.97 2.74 2ddaD1 PRO 139 HA -0.12 0.18 0.53 -0.51 4.44 4.52 2ddaD1 PRO 139 HB2 -0.03 0.07 0.05 -0.04 2.28 2.32 2ddaD1 PRO 139 HB3 -0.05 -0.05 0.17 -0.04 2.02 2.04 2ddaD1 PRO 139 HG2 0.02 0.04 -0.01 -0.04 2.03 2.04 2ddaD1 PRO 139 HG3 0.05 0.02 0.13 -0.04 2.03 2.19 2ddaD1 PRO 139 HD2 -0.15 0.38 0.68 -0.04 3.68 4.55 2ddaD1 PRO 139 HD3 -0.27 0.04 0.22 -0.04 3.65 3.61 2ddaD1 ALA 140 H -0.12 0.43 0.24 -0.55 8.40 8.40 2ddaD1 ALA 140 HA -0.19 -0.08 0.40 -0.75 4.34 3.72 2ddaD1 ALA 140 HB3 -0.20 0.01 -0.16 -0.04 1.41 1.02 2ddaD1 GLY 141 H -0.49 0.02 0.12 -0.55 8.43 7.54 2ddaD1 GLY 141 HA2 -1.86 0.17 0.73 -0.51 4.01 2.53 2ddaD1 GLY 141 HA3 -1.74 0.07 0.37 -0.51 4.01 2.19 2ddaD1 ASN 142 H -2.99 0.20 0.05 -0.55 8.53 5.25 2ddaD1 ASN 142 HA -0.67 0.03 0.21 -0.75 4.76 3.57 2ddaD1 ASN 142 HB2 -0.46 0.15 -0.15 -0.04 2.88 2.38 2ddaD1 ASN 142 HB3 -0.31 -0.05 0.12 -0.04 2.79 2.52 2ddaD1 ASN 142 HD21 -0.29 0.56 0.11 -0.04 7.03 7.37 2ddaD1 ASN 142 HD22 -0.32 -0.04 -0.03 -0.04 7.74 7.32 2ddaD1 ILE 143 H -0.70 0.07 -0.22 -0.55 8.25 6.85 2ddaD1 ILE 143 HA -0.11 0.10 0.46 -0.75 4.18 3.88 2ddaD1 ILE 143 HB 0.38 -0.04 0.02 -0.04 1.89 2.21 2ddaD1 ILE 143 HG12 0.17 0.01 -0.05 -0.04 1.49 1.59 2ddaD1 ILE 143 HG13 0.00 0.00 -0.04 -0.04 1.21 1.13 2ddaD1 ILE 143 HG23 0.12 -0.01 -0.18 -0.04 0.93 0.81 2ddaD1 ILE 143 HD13 -0.25 0.04 -0.33 -0.04 0.88 0.30 2ddaD1 ARG 144 H -0.03 0.17 0.17 -0.55 8.46 8.21 2ddaD1 ARG 144 HA 0.01 -0.01 0.40 -0.75 4.34 3.98 2ddaD1 ARG 144 HB2 -0.03 0.07 0.14 -0.04 1.90 2.04 2ddaD1 ARG 144 HB3 -0.01 -0.01 0.16 -0.04 1.80 1.90 2ddaD1 ARG 144 HG2 0.00 0.02 -0.17 -0.04 1.67 1.48 2ddaD1 ARG 144 HG3 -0.01 0.02 0.03 -0.04 1.67 1.66 2ddaD1 ARG 144 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 2ddaD1 ARG 144 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 2ddaD1 GLY 145 H 0.04 0.10 0.11 -0.55 8.43 8.13 2ddaD1 GLY 145 HA2 0.02 0.05 0.40 -0.51 4.01 3.96 2ddaD1 GLY 145 HA3 0.04 0.21 0.79 -0.51 4.01 4.55 2ddaD1 SER 146 H 0.15 0.42 -0.26 -0.55 8.46 8.23 2ddaD1 SER 146 HA 0.04 0.19 0.78 -0.75 4.49 4.74 2ddaD1 SER 146 HB2 0.07 0.13 0.06 -0.04 3.95 4.17 2ddaD1 SER 146 HB3 0.06 0.02 -0.03 -0.04 3.93 3.94 2ddaD1 ILE 147 H 0.14 0.03 -0.15 -0.55 8.25 7.72 2ddaD1 ILE 147 HA 0.44 0.07 0.28 -0.75 4.18 4.21 2ddaD1 ILE 147 HB 0.07 0.02 -0.10 -0.04 1.89 1.84 2ddaD1 ILE 147 HG12 0.16 0.03 -0.07 -0.04 1.49 1.56 2ddaD1 ILE 147 HG13 0.08 -0.03 -0.00 -0.04 1.21 1.21 2ddaD1 ILE 147 HG23 0.08 -0.00 -0.15 -0.04 0.93 0.82 2ddaD1 ILE 147 HD13 -0.02 0.00 -0.06 -0.04 0.88 0.76 2ddaD1 ALA 148 H 0.05 0.10 -0.43 -0.55 8.40 7.58 2ddaD1 ALA 148 HA 0.13 0.08 0.41 -0.75 4.34 4.21 2ddaD1 ALA 148 HB3 -0.13 0.01 -0.41 -0.04 1.41 0.84 2ddaD1 THR 149 H -0.04 0.18 -0.56 -0.55 8.28 7.31 2ddaD1 THR 149 HA -0.47 0.12 0.66 -0.75 4.39 3.94 2ddaD1 THR 149 HB -0.16 0.09 0.13 -0.04 4.32 4.35 2ddaD1 THR 149 HG23 -0.64 -0.02 -0.07 -0.04 1.22 0.45 2ddaD1 PRO 150 HA -0.63 0.04 0.40 -0.51 4.44 3.73 2ddaD1 PRO 150 HB2 0.11 0.09 -0.10 -0.04 2.28 2.34 2ddaD1 PRO 150 HB3 0.37 -0.05 0.07 -0.04 2.02 2.37 2ddaD1 PRO 150 HG2 -0.06 0.07 -0.10 -0.04 2.03 1.90 2ddaD1 PRO 150 HG3 -0.13 -0.00 -0.05 -0.04 2.03 1.80 2ddaD1 PRO 150 HD2 0.06 0.10 -0.06 -0.04 3.68 3.73 2ddaD1 PRO 150 HD3 0.24 0.21 -0.34 -0.04 3.65 3.72 2ddaD1 TYR 151 H -0.49 0.20 -0.27 -0.55 8.29 7.19 2ddaD1 TYR 151 HA -0.26 0.02 0.33 -0.75 4.56 3.90 2ddaD1 TYR 151 HB2 -0.06 -0.10 0.05 -0.04 3.06 2.91 2ddaD1 TYR 151 HB3 -0.02 0.17 0.10 -0.04 2.98 3.19 2ddaD1 TYR 151 HD2 -0.01 0.15 -0.40 -0.04 7.15 6.84 2ddaD1 TYR 151 HE2 -0.05 0.02 -0.26 -0.04 6.85 6.52 2ddaD1 LYS 152 H -0.24 0.08 0.06 -0.55 8.42 7.77 2ddaD1 LYS 152 HA -0.00 0.09 0.66 -0.75 4.32 4.31 2ddaD1 LYS 152 HB2 -0.18 0.02 0.09 -0.04 1.87 1.76 2ddaD1 LYS 152 HB3 -0.12 -0.10 0.07 -0.04 1.79 1.60 2ddaD1 LYS 152 HG2 -0.05 -0.03 -0.11 -0.04 1.46 1.23 2ddaD1 LYS 152 HG3 -0.01 0.17 -0.09 -0.04 1.46 1.49 2ddaD1 LYS 152 HD2 -0.08 -0.02 0.02 -0.04 1.69 1.57 2ddaD1 LYS 152 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 2ddaD1 LYS 152 HE2 0.00 0.06 0.04 -0.04 2.99 3.06 2ddaD1 LYS 152 HE3 -0.00 -0.01 0.07 -0.04 2.99 3.01 2ddaD1 SER 153 H 0.11 0.10 0.16 -0.55 8.46 8.28 2ddaD1 SER 153 HA 0.13 0.27 0.58 -0.75 4.49 4.71 2ddaD1 SER 153 HB2 -0.24 0.07 0.00 -0.04 3.95 3.74 2ddaD1 SER 153 HB3 -0.26 -0.03 0.10 -0.04 3.93 3.70 2ddaD1 GLY 154 H 0.00 0.92 0.16 -0.55 8.43 8.97 2ddaD1 GLY 154 HA2 -0.01 -0.02 0.21 -0.51 4.01 3.69 2ddaD1 GLY 154 HA3 -0.00 0.10 0.52 -0.51 4.01 4.12 2ddaD1 PRO 155 HA -0.01 0.07 0.37 -0.51 4.44 4.36 2ddaD1 PRO 155 HB2 -0.01 -0.01 0.02 -0.04 2.28 2.24 2ddaD1 PRO 155 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 2ddaD1 PRO 155 HG2 -0.01 0.03 0.06 -0.04 2.03 2.08 2ddaD1 PRO 155 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2ddaD1 PRO 155 HD2 -0.01 0.10 0.14 -0.04 3.68 3.88 2ddaD1 PRO 155 HD3 -0.01 0.10 0.13 -0.04 3.65 3.84 2ddaD1 PRO 156 HA -0.03 0.43 0.57 -0.51 4.44 4.90 2ddaD1 PRO 156 HB2 -0.02 -0.06 0.09 -0.04 2.28 2.26 2ddaD1 PRO 156 HB3 -0.02 0.05 0.14 -0.04 2.02 2.15 2ddaD1 PRO 156 HG2 -0.02 -0.01 0.11 -0.04 2.03 2.08 2ddaD1 PRO 156 HG3 -0.03 0.11 0.16 -0.04 2.03 2.23 2ddaD1 PRO 156 HD2 -0.01 0.03 0.19 -0.04 3.68 3.84 2ddaD1 PRO 156 HD3 -0.02 0.11 0.16 -0.04 3.65 3.86 2ddaD1 CYS 157 H -0.02 0.26 0.15 -0.55 8.50 8.33 2ddaD1 CYS 157 HA -0.01 0.06 0.10 -0.75 4.58 3.97 2ddaD1 CYS 157 HB2 -0.01 0.17 -0.30 -0.04 2.97 2.79 2ddaD1 CYS 157 HB3 -0.01 0.03 -0.07 -0.04 2.97 2.88 2ddaD1 ALA 158 H -0.01 0.46 -0.22 -0.55 8.40 8.07 2ddaD1 ALA 158 HA -0.01 0.05 0.31 -0.75 4.34 3.95 2ddaD1 ALA 158 HB3 -0.01 -0.02 0.00 -0.04 1.41 1.35 2ddaD1 ASP 159 H -0.01 0.39 -0.27 -0.55 8.40 7.96 2ddaD1 ASP 159 HA -0.01 0.14 0.77 -0.75 4.63 4.79 2ddaD1 ASP 159 HB2 -0.01 0.16 -0.05 -0.04 2.71 2.77 2ddaD1 ASP 159 HB3 -0.01 -0.04 0.05 -0.04 2.70 2.65 2ddaD1 CYS 160 H -0.00 0.44 -0.46 -0.55 8.50 7.93 2ddaD1 CYS 160 HA 0.00 0.14 0.56 -0.75 4.58 4.53 2ddaD1 CYS 160 HB2 -0.00 -0.07 0.04 -0.04 2.97 2.89 2ddaD1 CYS 160 HB3 0.00 0.05 -0.20 -0.04 2.97 2.78 2ddaD1 PRO 161 HA -0.00 0.15 0.25 -0.51 4.44 4.33 2ddaD1 PRO 161 HB2 -0.00 -0.01 -0.04 -0.04 2.28 2.19 2ddaD1 PRO 161 HB3 -0.00 0.07 0.06 -0.04 2.02 2.11 2ddaD1 PRO 161 HG2 0.00 -0.05 0.01 -0.04 2.03 1.95 2ddaD1 PRO 161 HG3 -0.00 0.07 0.01 -0.04 2.03 2.07 2ddaD1 PRO 161 HD2 0.00 0.11 -0.16 -0.04 3.68 3.59 2ddaD1 PRO 161 HD3 -0.00 0.27 -0.31 -0.04 3.65 3.57 2ddaD1 SER 162 H 0.00 0.11 -0.21 -0.55 8.46 7.82 2ddaD1 SER 162 HA -0.00 0.17 0.78 -0.75 4.49 4.68 2ddaD1 SER 162 HB2 0.00 0.05 -0.04 -0.04 3.95 3.91 2ddaD1 SER 162 HB3 0.00 -0.00 0.12 -0.04 3.93 4.01 2ddaD1 ALA 163 H -0.00 0.35 -0.40 -0.55 8.40 7.80 2ddaD1 ALA 163 HA -0.00 0.23 0.83 -0.75 4.34 4.64 2ddaD1 ALA 163 HB3 -0.01 -0.02 0.01 -0.04 1.41 1.36 2ddaD1 CYS 164 H -0.00 0.18 -0.15 -0.55 8.50 7.97 2ddaD1 CYS 164 HA -0.00 0.29 0.83 -0.75 4.58 4.94 2ddaD1 CYS 164 HB2 -0.00 0.17 -0.07 -0.04 2.97 3.02 2ddaD1 CYS 164 HB3 -0.00 -0.01 -0.00 -0.04 2.97 2.92 2ddaD1 VAL 165 H 0.00 0.85 0.23 -0.55 8.24 8.78 2ddaD1 VAL 165 HA 0.00 0.08 0.64 -0.75 4.13 4.10 2ddaD1 VAL 165 HB 0.01 0.05 0.08 -0.04 2.12 2.21 2ddaD1 VAL 165 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 2ddaD1 VAL 165 HG23 0.00 0.02 -0.24 -0.04 0.95 0.69 2ddaD1 ASN 166 H 0.00 0.13 0.04 -0.55 8.53 8.16 2ddaD1 ASN 166 HA -0.00 -0.00 0.34 -0.75 4.76 4.35 2ddaD1 ASN 166 HB2 0.01 0.13 -0.13 -0.04 2.88 2.85 2ddaD1 ASN 166 HB3 0.00 0.06 0.16 -0.04 2.79 2.97 2ddaD1 ASN 166 HD21 0.00 -0.02 -0.03 -0.04 7.03 6.94 2ddaD1 ASN 166 HD22 0.01 0.05 -0.11 -0.04 7.74 7.64 2ddaD1 LYS 167 H -0.01 0.01 -0.14 -0.55 8.42 7.73 2ddaD1 LYS 167 HA -0.01 -0.07 0.19 -0.75 4.32 3.67 2ddaD1 LYS 167 HB2 -0.02 0.24 0.10 -0.04 1.87 2.15 2ddaD1 LYS 167 HB3 -0.03 -0.01 0.24 -0.04 1.79 1.94 2ddaD1 LYS 167 HG2 -0.01 -0.10 -0.02 -0.04 1.46 1.29 2ddaD1 LYS 167 HG3 -0.01 -0.02 -0.26 -0.04 1.46 1.13 2ddaD1 LYS 167 HD2 -0.02 -0.03 0.08 -0.04 1.69 1.68 2ddaD1 LYS 167 HD3 -0.01 -0.08 0.02 -0.04 1.68 1.57 2ddaD1 LYS 167 HE2 -0.02 0.37 0.16 -0.04 2.99 3.46 2ddaD1 LYS 167 HE3 -0.01 -0.10 0.05 -0.04 2.99 2.89 2ddaD1 LEU 168 H -0.00 0.03 -0.46 -0.55 8.37 7.40 2ddaD1 LEU 168 HA 0.00 0.29 0.75 -0.75 4.35 4.64 2ddaD1 LEU 168 HB2 0.01 0.11 -0.01 -0.04 1.64 1.72 2ddaD1 LEU 168 HB3 0.02 -0.04 -0.07 -0.04 1.64 1.52 2ddaD1 LEU 168 HG 0.01 0.10 -0.38 -0.04 1.64 1.32 2ddaD1 LEU 168 HD13 0.04 -0.03 0.00 -0.04 0.93 0.90 2ddaD1 LEU 168 HD23 0.02 0.02 -0.23 -0.04 0.89 0.66 2ddaD1 CYS 169 H 0.02 0.66 0.17 -0.55 8.50 8.80 2ddaD1 CYS 169 HA 0.00 0.26 0.68 -0.75 4.58 4.76 2ddaD1 CYS 169 HB2 0.02 0.04 -0.18 -0.04 2.97 2.80 2ddaD1 CYS 169 HB3 0.00 -0.10 -0.03 -0.04 2.97 2.80 2ddaD1 THR 170 H -0.01 0.41 0.28 -0.55 8.28 8.41 2ddaD1 THR 170 HA -0.03 0.19 0.92 -0.75 4.39 4.72 2ddaD1 THR 170 HB -0.01 -0.04 0.20 -0.04 4.32 4.43 2ddaD1 THR 170 HG23 0.00 0.01 -0.18 -0.04 1.22 1.01 2ddaD1 ASN 171 H -0.05 0.05 -0.10 -0.55 8.53 7.89 2ddaD1 ASN 171 HA -0.07 0.25 0.88 -0.75 4.76 5.07 2ddaD1 ASN 171 HB2 -0.03 0.14 0.24 -0.04 2.88 3.20 2ddaD1 ASN 171 HB3 -0.02 0.02 -0.02 -0.04 2.79 2.73 2ddaD1 ASN 171 HD21 0.00 0.01 -0.08 -0.04 7.03 6.92 2ddaD1 ASN 171 HD22 -0.00 0.41 -0.11 -0.04 7.74 8.00 2ddaD1 PRO 172 HA -0.16 0.09 0.58 -0.51 4.44 4.45 2ddaD1 PRO 172 HB2 -0.91 0.07 -0.12 -0.04 2.28 1.29 2ddaD1 PRO 172 HB3 -0.92 0.07 0.08 -0.04 2.02 1.20 2ddaD1 PRO 172 HG2 -0.48 -0.03 0.02 -0.04 2.03 1.50 2ddaD1 PRO 172 HG3 -0.99 0.07 -0.00 -0.04 2.03 1.07 2ddaD1 PRO 172 HD2 -0.19 0.27 -0.12 -0.04 3.68 3.60 2ddaD1 PRO 172 HD3 -0.24 0.08 -0.23 -0.04 3.65 3.22 2ddaD1 CYS 173 H -0.04 0.65 0.24 -0.55 8.50 8.81 2ddaD1 CYS 173 HA -0.03 0.02 0.64 -0.75 4.58 4.46 2ddaD1 CYS 173 HB2 0.00 0.05 -0.18 -0.04 2.97 2.80 2ddaD1 CYS 173 HB3 0.02 0.05 0.13 -0.04 2.97 3.13 2ddaD1 LYS 174 H -0.01 0.13 0.14 -0.55 8.42 8.12 2ddaD1 LYS 174 HA 0.09 0.21 0.72 -0.75 4.32 4.58 2ddaD1 LYS 174 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 2ddaD1 LYS 174 HB3 0.05 -0.06 0.12 -0.04 1.79 1.86 2ddaD1 LYS 174 HG2 0.07 0.03 -0.14 -0.04 1.46 1.39 2ddaD1 LYS 174 HG3 -0.06 0.20 -0.11 -0.04 1.46 1.45 2ddaD1 LYS 174 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 2ddaD1 LYS 174 HD3 0.08 -0.07 -0.00 -0.04 1.68 1.65 2ddaD1 LYS 174 HE2 0.08 -0.00 -0.03 -0.04 2.99 3.00 2ddaD1 LYS 174 HE3 -0.09 0.11 -0.01 -0.04 2.99 2.96 2ddaD1 ARG 175 H 0.02 -0.02 -0.10 -0.55 8.46 7.80 2ddaD1 ARG 175 HA 0.02 0.14 0.68 -0.75 4.34 4.44 2ddaD1 ARG 175 HB2 0.03 -0.00 -0.04 -0.04 1.90 1.85 2ddaD1 ARG 175 HB3 0.04 -0.13 -0.17 -0.04 1.80 1.51 2ddaD1 ARG 175 HG2 0.05 0.00 -0.06 -0.04 1.67 1.62 2ddaD1 ARG 175 HG3 0.02 0.04 -0.04 -0.04 1.67 1.64 2ddaD1 ARG 175 HD2 0.02 0.01 -0.11 -0.04 3.22 3.10 2ddaD1 ARG 175 HD3 0.08 0.01 -0.27 -0.04 3.22 3.00 2ddaD1 ASN 176 H 0.02 0.21 0.05 -0.55 8.53 8.26 2ddaD1 ASN 176 HA 0.02 0.14 0.87 -0.75 4.76 5.05 2ddaD1 ASN 176 HB2 0.00 -0.04 -0.04 -0.04 2.88 2.76 2ddaD1 ASN 176 HB3 -0.01 0.10 -0.11 -0.04 2.79 2.73 2ddaD1 ASN 176 HD21 0.04 0.02 -0.15 -0.04 7.03 6.90 2ddaD1 ASN 176 HD22 0.02 -0.02 -0.38 -0.04 7.74 7.32 2ddaD1 ASN 177 H 0.02 0.16 0.10 -0.55 8.53 8.26 2ddaD1 ASN 177 HA -0.00 0.07 0.69 -0.75 4.76 4.77 2ddaD1 ASN 177 HB2 0.04 0.07 0.14 -0.04 2.88 3.09 2ddaD1 ASN 177 HB3 0.05 0.01 0.15 -0.04 2.79 2.96 2ddaD1 ASN 177 HD21 0.02 -0.00 -0.01 -0.04 7.03 7.00 2ddaD1 ASN 177 HD22 0.05 0.10 0.05 -0.04 7.74 7.89 2ddaD1 ASP 178 H -0.11 0.75 0.44 -0.55 8.40 8.93 2ddaD1 ASP 178 HA -0.19 0.14 0.71 -0.75 4.63 4.53 2ddaD1 ASP 178 HB2 -0.62 0.01 0.22 -0.04 2.71 2.28 2ddaD1 ASP 178 HB3 -0.72 -0.06 0.13 -0.04 2.70 2.01 2ddaD1 PHE 179 H 0.02 0.09 -0.06 -0.55 8.34 7.84 2ddaD1 PHE 179 HA 0.04 0.27 0.98 -0.75 4.62 5.16 2ddaD1 PHE 179 HB2 0.08 -0.04 -0.01 -0.04 3.15 3.14 2ddaD1 PHE 179 HB3 0.07 -0.15 -0.02 -0.04 3.06 2.92 2ddaD1 PHE 179 HD2 0.12 -0.01 -0.04 -0.04 7.28 7.32 2ddaD1 PHE 179 HE2 0.10 0.02 -0.04 -0.04 7.38 7.41 2ddaD1 PHE 179 HZ -0.01 0.02 -0.03 -0.04 7.32 7.26 2ddaD1 SER 180 H 0.20 0.24 0.16 -0.55 8.46 8.51 2ddaD1 SER 180 HA 0.10 0.15 0.53 -0.75 4.49 4.52 2ddaD1 SER 180 HB2 0.07 0.05 0.10 -0.04 3.95 4.13 2ddaD1 SER 180 HB3 0.08 0.08 0.11 -0.04 3.93 4.16 2ddaD1 ASN 181 H 0.14 0.07 -0.23 -0.55 8.53 7.96 2ddaD1 ASN 181 HA 0.06 0.23 0.79 -0.75 4.76 5.09 2ddaD1 ASN 181 HB2 0.03 -0.01 0.15 -0.04 2.88 3.01 2ddaD1 ASN 181 HB3 0.02 0.07 0.03 -0.04 2.79 2.88 2ddaD1 ASN 181 HD21 -0.13 0.04 -0.04 -0.04 7.03 6.85 2ddaD1 ASN 181 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.70 2ddaD1 CYS 182 H 0.13 0.45 -0.45 -0.55 8.50 8.07 2ddaD1 CYS 182 HA 0.11 0.03 0.30 -0.75 4.58 4.26 2ddaD1 CYS 182 HB2 0.08 0.16 0.15 -0.04 2.97 3.33 2ddaD1 CYS 182 HB3 0.04 -0.01 0.03 -0.04 2.97 2.99 2ddaD1 LYS 183 H 0.05 0.21 -0.19 -0.55 8.42 7.93 2ddaD1 LYS 183 HA 0.00 0.12 0.37 -0.75 4.32 4.06 2ddaD1 LYS 183 HB2 0.03 0.03 0.10 -0.04 1.87 1.99 2ddaD1 LYS 183 HB3 0.02 0.01 0.03 -0.04 1.79 1.81 2ddaD1 LYS 183 HG2 0.00 -0.01 -0.09 -0.04 1.46 1.32 2ddaD1 LYS 183 HG3 0.01 0.05 0.06 -0.04 1.46 1.53 2ddaD1 LYS 183 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 2ddaD1 LYS 183 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 2ddaD1 LYS 183 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2ddaD1 LYS 183 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 2ddaD1 SER 184 H 0.02 0.17 -0.25 -0.55 8.46 7.86 2ddaD1 SER 184 HA -0.00 0.15 0.65 -0.75 4.49 4.53 2ddaD1 SER 184 HB2 0.00 0.03 0.08 -0.04 3.95 4.01 2ddaD1 SER 184 HB3 0.01 0.03 0.05 -0.04 3.93 3.97 2ddaD1 LEU 185 H 0.01 0.40 -0.05 -0.55 8.37 8.19 2ddaD1 LEU 185 HA -0.02 0.04 0.53 -0.75 4.35 4.15 2ddaD1 LEU 185 HB2 0.01 0.07 0.16 -0.04 1.64 1.84 2ddaD1 LEU 185 HB3 -0.11 -0.05 -0.02 -0.04 1.64 1.41 2ddaD1 LEU 185 HG 0.06 0.10 0.03 -0.04 1.64 1.78 2ddaD1 LEU 185 HD13 0.20 -0.04 -0.18 -0.04 0.93 0.87 2ddaD1 LEU 185 HD23 0.16 -0.01 -0.01 -0.04 0.89 0.99 2ddaD1 ALA 186 H -0.05 0.70 -0.12 -0.55 8.40 8.38 2ddaD1 ALA 186 HA -0.13 -0.10 0.28 -0.75 4.34 3.64 2ddaD1 ALA 186 HB3 -0.08 0.05 -0.04 -0.04 1.41 1.31 2ddaD1 LYS 187 H -0.03 0.28 -0.33 -0.55 8.42 7.78 2ddaD1 LYS 187 HA -0.03 0.08 0.44 -0.75 4.32 4.06 2ddaD1 LYS 187 HB2 -0.02 -0.04 0.23 -0.04 1.87 2.01 2ddaD1 LYS 187 HB3 -0.02 -0.01 -0.00 -0.04 1.79 1.72 2ddaD1 LYS 187 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.43 2ddaD1 LYS 187 HG3 -0.02 0.15 0.11 -0.04 1.46 1.66 2ddaD1 LYS 187 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.61 2ddaD1 LYS 187 HD3 -0.01 -0.07 -0.02 -0.04 1.68 1.54 2ddaD1 LYS 187 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 2ddaD1 LYS 187 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2ddaD1 LYS 188 H -0.03 0.66 -0.01 -0.55 8.42 8.49 2ddaD1 LYS 188 HA -0.02 0.01 0.40 -0.75 4.32 3.96 2ddaD1 LYS 188 HB2 -0.03 0.06 0.25 -0.04 1.87 2.11 2ddaD1 LYS 188 HB3 -0.02 -0.06 -0.01 -0.04 1.79 1.67 2ddaD1 LYS 188 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.45 2ddaD1 LYS 188 HG3 -0.01 0.09 0.10 -0.04 1.46 1.60 2ddaD1 LYS 188 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 2ddaD1 LYS 188 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 2ddaD1 LYS 188 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2ddaD1 LYS 188 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 2ddaD1 SER 189 H -0.07 0.53 -0.15 -0.55 8.46 8.22 2ddaD1 SER 189 HA -0.06 0.11 0.38 -0.75 4.49 4.17 2ddaD1 SER 189 HB2 -0.15 -0.18 0.12 -0.04 3.95 3.70 2ddaD1 SER 189 HB3 -0.14 0.01 0.09 -0.04 3.93 3.84 2ddaD1 LYS 190 H -0.06 0.38 -0.44 -0.55 8.42 7.74 2ddaD1 LYS 190 HA -0.05 0.12 0.33 -0.75 4.32 3.97 2ddaD1 LYS 190 HB2 -0.04 0.07 0.13 -0.04 1.87 1.99 2ddaD1 LYS 190 HB3 -0.03 -0.03 0.20 -0.04 1.79 1.88 2ddaD1 LYS 190 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.41 2ddaD1 LYS 190 HG3 -0.03 0.16 -0.19 -0.04 1.46 1.36 2ddaD1 LYS 190 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 2ddaD1 LYS 190 HD3 -0.02 -0.05 -0.00 -0.04 1.68 1.57 2ddaD1 LYS 190 HE2 -0.02 -0.09 -0.01 -0.04 2.99 2.84 2ddaD1 LYS 190 HE3 -0.02 0.04 0.01 -0.04 2.99 2.97 2ddaD1 CYS 191 H -0.12 0.13 -0.23 -0.55 8.50 7.74 2ddaD1 CYS 191 HA -0.18 -0.13 0.16 -0.75 4.58 3.67 2ddaD1 CYS 191 HB2 -0.12 0.18 -0.14 -0.04 2.97 2.85 2ddaD1 CYS 191 HB3 -0.22 -0.02 0.17 -0.04 2.97 2.86 2ddaD1 GLN 192 H -0.09 0.37 -0.37 -0.55 8.47 7.83 2ddaD1 GLN 192 HA -0.04 0.18 0.70 -0.75 4.36 4.45 2ddaD1 GLN 192 HB2 -0.05 0.25 0.10 -0.04 2.15 2.41 2ddaD1 GLN 192 HB3 -0.04 -0.11 -0.07 -0.04 2.02 1.77 2ddaD1 GLN 192 HG2 -0.02 -0.06 0.02 -0.04 2.40 2.30 2ddaD1 GLN 192 HG3 -0.02 -0.04 0.06 -0.04 2.39 2.36 2ddaD1 GLN 192 HE21 -0.02 0.05 -0.01 -0.04 6.97 6.95 2ddaD1 GLN 192 HE22 -0.01 -0.06 -0.05 -0.04 7.69 7.54 2ddaD1 THR 193 H -0.17 0.03 -0.08 -0.55 8.28 7.52 2ddaD1 THR 193 HA -0.10 0.13 0.62 -0.75 4.39 4.29 2ddaD1 THR 193 HB -0.47 -0.05 0.05 -0.04 4.32 3.81 2ddaD1 THR 193 HG23 -0.52 -0.06 -0.06 -0.04 1.22 0.54 2ddaD1 GLU 194 H -0.04 0.18 0.16 -0.55 8.60 8.35 2ddaD1 GLU 194 HA -0.01 0.19 0.28 -0.75 4.29 4.00 2ddaD1 GLU 194 HB2 0.07 -0.05 0.16 -0.04 2.09 2.23 2ddaD1 GLU 194 HB3 0.08 0.03 -0.05 -0.04 1.99 2.01 2ddaD1 GLU 194 HG2 0.02 0.08 0.05 -0.04 2.34 2.45 2ddaD1 GLU 194 HG3 0.05 0.02 0.03 -0.04 2.34 2.39 2ddaD1 TRP 195 H 0.12 0.12 -0.02 -0.55 7.97 7.64 2ddaD1 TRP 195 HA 0.05 0.12 0.37 -0.75 4.62 4.40 2ddaD1 TRP 195 HB2 0.06 0.06 0.04 -0.04 3.23 3.35 2ddaD1 TRP 195 HB3 0.04 0.04 0.08 -0.04 3.23 3.35 2ddaD1 TRP 195 HD1 0.02 0.02 0.02 -0.04 7.22 7.24 2ddaD1 TRP 195 HE1 0.01 0.05 -0.02 -0.04 10.20 10.20 2ddaD1 TRP 195 HE3 0.13 -0.02 -0.40 -0.04 7.59 7.26 2ddaD1 TRP 195 HZ2 -0.01 0.04 -0.04 -0.04 7.44 7.39 2ddaD1 TRP 195 HZ3 0.15 -0.01 -0.12 -0.04 7.13 7.11 2ddaD1 TRP 195 HH2 -0.04 0.01 -0.06 -0.04 7.19 7.06 2ddaD1 ILE 196 H -1.01 0.07 -0.44 -0.55 8.25 6.32 2ddaD1 ILE 196 HA -0.36 0.02 0.39 -0.75 4.18 3.49 2ddaD1 ILE 196 HB -0.59 0.11 -0.05 -0.04 1.89 1.32 2ddaD1 ILE 196 HG12 -1.34 -0.01 -0.06 -0.04 1.49 0.04 2ddaD1 ILE 196 HG13 -2.97 -0.09 -0.07 -0.04 1.21 -1.96 2ddaD1 ILE 196 HG23 -0.27 0.02 -0.24 -0.04 0.93 0.39 2ddaD1 ILE 196 HD13 -0.50 0.02 -0.05 -0.04 0.88 0.30 2ddaD1 LYS 197 H -0.19 0.43 -0.24 -0.55 8.42 7.87 2ddaD1 LYS 197 HA -0.18 0.03 0.34 -0.75 4.32 3.76 2ddaD1 LYS 197 HB2 0.03 0.13 0.18 -0.04 1.87 2.16 2ddaD1 LYS 197 HB3 0.20 -0.03 -0.08 -0.04 1.79 1.84 2ddaD1 LYS 197 HG2 0.00 0.00 -0.02 -0.04 1.46 1.41 2ddaD1 LYS 197 HG3 -0.11 0.02 -0.12 -0.04 1.46 1.21 2ddaD1 LYS 197 HD2 0.00 -0.06 -0.39 -0.04 1.69 1.20 2ddaD1 LYS 197 HD3 0.11 -0.08 -0.08 -0.04 1.68 1.59 2ddaD1 LYS 197 HE2 0.20 -0.08 -0.02 -0.04 2.99 3.05 2ddaD1 LYS 197 HE3 0.05 0.27 0.04 -0.04 2.99 3.31 2ddaD1 LYS 198 H 0.08 0.37 -0.27 -0.55 8.42 8.04 2ddaD1 LYS 198 HA 0.12 0.11 0.54 -0.75 4.32 4.33 2ddaD1 LYS 198 HB2 0.15 -0.00 0.08 -0.04 1.87 2.06 2ddaD1 LYS 198 HB3 0.10 -0.02 0.05 -0.04 1.79 1.87 2ddaD1 LYS 198 HG2 0.09 0.01 -0.05 -0.04 1.46 1.47 2ddaD1 LYS 198 HG3 0.10 0.12 -0.04 -0.04 1.46 1.61 2ddaD1 LYS 198 HD2 0.09 -0.05 -0.09 -0.04 1.69 1.60 2ddaD1 LYS 198 HD3 0.10 -0.03 -0.04 -0.04 1.68 1.67 2ddaD1 LYS 198 HE2 0.05 0.02 -0.03 -0.04 2.99 3.00 2ddaD1 LYS 198 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.95 2ddaD1 LYS 199 H 0.14 0.39 -0.07 -0.55 8.42 8.32 2ddaD1 LYS 199 HA 0.03 0.18 0.88 -0.75 4.32 4.66 2ddaD1 LYS 199 HB2 0.48 0.13 0.11 -0.04 1.87 2.55 2ddaD1 LYS 199 HB3 0.29 -0.14 0.02 -0.04 1.79 1.92 2ddaD1 LYS 199 HG2 0.47 -0.06 -0.02 -0.04 1.46 1.81 2ddaD1 LYS 199 HG3 0.01 0.01 0.05 -0.04 1.46 1.49 2ddaD1 LYS 199 HD2 0.16 0.02 -0.33 -0.04 1.69 1.49 2ddaD1 LYS 199 HD3 0.40 0.08 0.01 -0.04 1.68 2.12 2ddaD1 LYS 199 HE2 0.13 -0.01 -0.04 -0.04 2.99 3.03 2ddaD1 LYS 199 HE3 0.15 -0.04 -0.03 -0.04 2.99 3.03 2ddaD1 CYS 200 H 0.02 0.62 -0.11 -0.55 8.50 8.48 2ddaD1 CYS 200 HA 0.02 0.01 0.95 -0.75 4.58 4.80 2ddaD1 CYS 200 HB2 -0.07 0.22 0.11 -0.04 2.97 3.19 2ddaD1 CYS 200 HB3 -0.02 -0.13 0.18 -0.04 2.97 2.95 2ddaD1 PRO 201 HA 0.02 0.17 0.26 -0.51 4.44 4.39 2ddaD1 PRO 201 HB2 0.18 -0.03 -0.09 -0.04 2.28 2.30 2ddaD1 PRO 201 HB3 0.25 0.16 0.08 -0.04 2.02 2.46 2ddaD1 PRO 201 HG2 0.05 -0.08 -0.07 -0.04 2.03 1.88 2ddaD1 PRO 201 HG3 0.06 0.13 -0.01 -0.04 2.03 2.18 2ddaD1 PRO 201 HD2 0.02 0.15 -0.40 -0.04 3.68 3.41 2ddaD1 PRO 201 HD3 0.06 0.18 -0.55 -0.04 3.65 3.30 2ddaD1 ALA 202 H 0.02 0.13 -0.44 -0.55 8.40 7.56 2ddaD1 ALA 202 HA 0.02 0.07 0.30 -0.75 4.34 3.97 2ddaD1 ALA 202 HB3 0.02 -0.00 -0.21 -0.04 1.41 1.18 2ddaD1 SER 203 H -0.03 0.03 -0.20 -0.55 8.46 7.72 2ddaD1 SER 203 HA -0.04 0.09 0.29 -0.75 4.49 4.08 2ddaD1 SER 203 HB2 -0.05 0.04 0.01 -0.04 3.95 3.92 2ddaD1 SER 203 HB3 -0.05 0.04 -0.06 -0.04 3.93 3.82 2ddaD1 CYS 204 H -0.23 0.31 -0.42 -0.55 8.50 7.61 2ddaD1 CYS 204 HA -0.27 0.11 0.64 -0.75 4.58 4.31 2ddaD1 CYS 204 HB2 -0.83 0.04 -0.01 -0.04 2.97 2.13 2ddaD1 CYS 204 HB3 -1.20 0.02 -0.03 -0.04 2.97 1.72 2ddaD1 PHE 205 H -0.18 0.50 0.01 -0.55 8.34 8.12 2ddaD1 PHE 205 HA -0.40 0.20 0.94 -0.75 4.62 4.60 2ddaD1 PHE 205 HB2 -0.10 0.05 0.02 -0.04 3.15 3.07 2ddaD1 PHE 205 HB3 -0.12 -0.07 0.10 -0.04 3.06 2.93 2ddaD1 PHE 205 HD2 -0.00 -0.01 -0.01 -0.04 7.28 7.22 2ddaD1 PHE 205 HE2 0.00 0.07 -0.03 -0.04 7.38 7.39 2ddaD1 PHE 205 HZ -0.01 -0.04 -0.04 -0.04 7.32 7.19 2ddaD1 CYS 206 H -0.12 0.62 0.10 -0.55 8.50 8.55 2ddaD1 CYS 206 HA -0.10 0.10 0.72 -0.75 4.58 4.55 2ddaD1 CYS 206 HB2 -0.03 0.16 0.16 -0.04 2.97 3.22 2ddaD1 CYS 206 HB3 -0.02 0.02 0.01 -0.04 2.97 2.93 2ddaD1 HIS 207 H -0.29 0.36 -0.04 -0.55 8.41 7.89 2ddaD1 HIS 207 HA 0.02 0.07 0.56 -0.75 4.63 4.52 2ddaD1 HIS 207 HB2 0.03 -0.00 0.02 -0.04 3.26 3.27 2ddaD1 HIS 207 HB3 0.02 -0.03 0.01 -0.04 3.20 3.15 2ddaD1 HIS 207 HD2 0.06 -0.04 0.04 -0.04 6.97 6.99 2ddaD1 HIS 207 HE1 0.04 0.19 0.01 -0.04 7.75 7.94 2ddaD1 ASN 208 H 0.09 0.13 0.15 -0.55 8.53 8.35 2ddaD1 ASN 208 HA 0.03 0.02 0.31 -0.75 4.76 4.37 2ddaD1 ASN 208 HB2 0.04 0.19 0.09 -0.04 2.88 3.17 2ddaD1 ASN 208 HB3 0.02 -0.05 0.17 -0.04 2.79 2.90 2ddaD1 ASN 208 HD21 0.03 -0.02 -0.08 -0.04 7.03 6.91 2ddaD1 ASN 208 HD22 0.06 0.08 -0.18 -0.04 7.74 7.66 2ddaD1 LYS 209 H 0.02 0.26 -0.17 -0.55 8.42 7.98 2ddaD1 LYS 209 HA -0.01 0.22 0.70 -0.75 4.32 4.48 2ddaD1 LYS 209 HB2 -0.01 -0.10 -0.34 -0.04 1.87 1.38 2ddaD1 LYS 209 HB3 -0.02 -0.04 -0.30 -0.04 1.79 1.39 2ddaD1 LYS 209 HG2 -0.03 0.06 -0.12 -0.04 1.46 1.34 2ddaD1 LYS 209 HG3 -0.00 0.13 -0.53 -0.04 1.46 1.02 2ddaD1 LYS 209 HD2 -0.02 -0.07 -0.10 -0.04 1.69 1.46 2ddaD1 LYS 209 HD3 -0.03 -0.08 -0.10 -0.04 1.68 1.42 2ddaD1 LYS 209 HE2 -0.02 -0.11 -0.02 -0.04 2.99 2.80 2ddaD1 LYS 209 HE3 -0.04 0.11 -0.06 -0.04 2.99 2.96 2ddaD1 ILE 210 H -0.01 0.55 0.18 -0.55 8.25 8.42 2ddaD1 ILE 210 HA 0.05 0.06 0.51 -0.75 4.18 4.04 2ddaD1 ILE 210 HB 0.04 -0.04 0.07 -0.04 1.89 1.92 2ddaD1 ILE 210 HG12 0.02 -0.03 -0.08 -0.04 1.49 1.35 2ddaD1 ILE 210 HG13 0.06 0.06 -0.13 -0.04 1.21 1.15 2ddaD1 ILE 210 HG23 0.25 0.03 -0.11 -0.04 0.93 1.06 2ddaD1 ILE 210 HD13 0.02 -0.01 -0.24 -0.04 0.88 0.61 2ddaD1 ILE 211 H 0.09 0.19 0.13 -0.55 8.25 8.11 2ddaD1 ILE 211 HA 0.07 0.23 0.68 -0.75 4.18 4.41 2ddaD1 ILE 211 HB 0.06 0.01 0.08 -0.04 1.89 2.00 2ddaD1 ILE 211 HG12 0.02 -0.05 -0.16 -0.04 1.49 1.27 2ddaD1 ILE 211 HG13 0.03 0.21 -0.17 -0.04 1.21 1.24 2ddaD1 ILE 211 HG23 0.06 -0.02 -0.01 -0.04 0.93 0.92 2ddaD1 ILE 211 HD13 -0.00 -0.01 -0.18 -0.04 0.88 0.65