============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 33 1.000 40.884 18.678 19.161 -99.200 -91.000 HIS 41 0.900 49.800 17.922 14.617 -99.200 -91.000 HIS 49 0.900 54.444 26.320 4.199 -99.200 -91.000 TYR 55 0.840 52.567 42.549 3.128 -99.200 -91.000 TYR 66 0.840 38.777 16.904 22.921 -99.200 -91.000 PHE 81 1.000 31.899 9.107 12.024 -99.200 -91.000 TRP 92 1.040 24.447 12.595 2.731 -99.200 -91.000 TRP6 92 1.020 23.481 14.748 2.671 -99.200 -91.000 HIS 111 0.900 37.588 17.730 26.408 -99.200 -91.000 PHE 120 1.000 29.314 33.749 18.088 -99.200 -91.000 HIS 136 0.900 22.194 26.725 24.952 -99.200 -91.000 HIS 138 0.900 25.452 17.398 27.032 -99.200 -91.000 TYR 160 0.840 25.898 31.115 -8.514 -99.200 -91.000 TYR 161 0.840 21.225 26.659 -7.236 -99.200 -91.000 HIS 176 0.900 15.062 36.555 5.262 -99.200 -91.000 HIS 181 0.900 21.662 22.798 6.308 -99.200 -91.000 TYR 191 0.840 9.362 37.161 4.734 -99.200 -91.000 PHE 202 1.000 13.647 41.666 -11.026 -99.200 -91.000 PHE 217 1.000 11.133 28.658 -3.914 -99.200 -91.000 HIS 231 0.900 34.202 16.174 -4.454 -99.200 -91.000 TYR 235 0.840 35.204 19.931 -0.041 -99.200 -91.000 TYR 249 0.840 31.978 36.963 18.503 -99.200 -91.000 TYR 267 0.840 9.920 32.395 13.414 -99.200 -91.000 HIS 269 0.900 7.707 25.697 17.030 -99.200 -91.000 PHE 273 1.000 20.146 26.442 20.077 -99.200 -91.000 PHE 301 1.000 10.096 28.417 12.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t2dA1 ALA 1 HA -0.00 -0.10 0.16 -0.75 4.34 3.64 1t2dA1 ALA 1 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 1t2dA1 PRO 2 HA 0.00 -0.00 0.35 -0.51 4.44 4.28 1t2dA1 PRO 2 HB2 0.01 0.14 -0.03 -0.04 2.28 2.35 1t2dA1 PRO 2 HB3 0.01 -0.06 0.10 -0.04 2.02 2.02 1t2dA1 PRO 2 HG2 0.01 0.02 0.07 -0.04 2.03 2.08 1t2dA1 PRO 2 HG3 0.01 -0.04 0.04 -0.04 2.03 1.99 1t2dA1 PRO 2 HD2 0.00 0.08 0.28 -0.04 3.68 4.00 1t2dA1 PRO 2 HD3 0.00 0.09 0.26 -0.04 3.65 3.96 1t2dA1 LYS 3 H 0.01 -0.02 0.12 -0.55 8.42 7.98 1t2dA1 LYS 3 HA 0.01 0.11 0.41 -0.75 4.32 4.09 1t2dA1 LYS 3 HB2 0.01 -0.10 0.15 -0.04 1.87 1.89 1t2dA1 LYS 3 HB3 0.01 -0.00 0.09 -0.04 1.79 1.85 1t2dA1 LYS 3 HG2 0.01 0.00 0.05 -0.04 1.46 1.48 1t2dA1 LYS 3 HG3 0.01 0.00 0.09 -0.04 1.46 1.52 1t2dA1 LYS 3 HD2 0.01 0.00 0.08 -0.04 1.69 1.74 1t2dA1 LYS 3 HD3 0.01 -0.08 0.09 -0.04 1.68 1.65 1t2dA1 LYS 3 HE2 0.01 -0.10 0.08 -0.04 2.99 2.94 1t2dA1 LYS 3 HE3 0.01 0.11 0.12 -0.04 2.99 3.20 1t2dA1 ALA 4 H 0.01 0.17 0.25 -0.55 8.40 8.29 1t2dA1 ALA 4 HA 0.03 0.09 0.63 -0.75 4.34 4.34 1t2dA1 ALA 4 HB3 0.04 0.04 0.13 -0.04 1.41 1.57 1t2dA1 LYS 5 H 0.04 0.18 0.25 -0.55 8.42 8.34 1t2dA1 LYS 5 HA 0.02 0.16 0.81 -0.75 4.32 4.55 1t2dA1 LYS 5 HB2 0.02 0.05 -0.00 -0.04 1.87 1.89 1t2dA1 LYS 5 HB3 0.03 0.10 0.18 -0.04 1.79 2.06 1t2dA1 LYS 5 HG2 0.02 -0.10 -0.40 -0.04 1.46 0.93 1t2dA1 LYS 5 HG3 0.01 -0.05 -0.21 -0.04 1.46 1.18 1t2dA1 LYS 5 HD2 0.01 -0.06 -0.13 -0.04 1.69 1.47 1t2dA1 LYS 5 HD3 0.01 0.08 -0.40 -0.04 1.68 1.34 1t2dA1 LYS 5 HE2 0.00 -0.01 -0.24 -0.04 2.99 2.71 1t2dA1 LYS 5 HE3 0.00 -0.16 -0.18 -0.04 2.99 2.61 1t2dA1 ILE 6 H 0.02 0.78 0.15 -0.55 8.25 8.66 1t2dA1 ILE 6 HA 0.04 0.22 0.94 -0.75 4.18 4.63 1t2dA1 ILE 6 HB 0.03 0.06 0.04 -0.04 1.89 1.98 1t2dA1 ILE 6 HG12 0.07 -0.00 -0.21 -0.04 1.49 1.30 1t2dA1 ILE 6 HG13 0.04 -0.04 -0.47 -0.04 1.21 0.70 1t2dA1 ILE 6 HG23 0.04 -0.04 -0.25 -0.04 0.93 0.64 1t2dA1 ILE 6 HD13 0.04 0.02 -0.30 -0.04 0.88 0.61 1t2dA1 VAL 7 H 0.02 0.69 0.34 -0.55 8.24 8.74 1t2dA1 VAL 7 HA 0.01 0.10 0.98 -0.75 4.13 4.47 1t2dA1 VAL 7 HB -0.02 0.00 0.15 -0.04 2.12 2.22 1t2dA1 VAL 7 HG13 -0.04 -0.04 -0.28 -0.04 0.97 0.57 1t2dA1 VAL 7 HG23 -0.01 0.03 -0.16 -0.04 0.95 0.77 1t2dA1 LEU 8 H 0.02 0.81 0.32 -0.55 8.37 8.97 1t2dA1 LEU 8 HA 0.02 0.12 0.83 -0.75 4.35 4.57 1t2dA1 LEU 8 HB2 0.01 -0.07 0.31 -0.04 1.64 1.86 1t2dA1 LEU 8 HB3 0.01 -0.00 0.10 -0.04 1.64 1.71 1t2dA1 LEU 8 HG 0.01 0.11 -0.08 -0.04 1.64 1.64 1t2dA1 LEU 8 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 1t2dA1 LEU 8 HD23 0.02 -0.00 -0.23 -0.04 0.89 0.63 1t2dA1 VAL 9 H 0.03 0.54 0.20 -0.55 8.24 8.46 1t2dA1 VAL 9 HA 0.25 0.04 0.66 -0.75 4.13 4.33 1t2dA1 VAL 9 HB 0.04 -0.03 0.15 -0.04 2.12 2.25 1t2dA1 VAL 9 HG13 0.16 -0.03 -0.08 -0.04 0.97 0.97 1t2dA1 VAL 9 HG23 -0.07 0.04 -0.13 -0.04 0.95 0.75 1t2dA1 GLY 10 H 0.13 0.69 0.16 -0.55 8.43 8.86 1t2dA1 GLY 10 HA2 -0.03 -0.12 0.47 -0.51 4.01 3.83 1t2dA1 GLY 10 HA3 0.01 0.01 0.65 -0.51 4.01 4.16 1t2dA1 SER 11 H -0.08 0.07 0.09 -0.55 8.46 7.99 1t2dA1 SER 11 HA -0.04 0.20 0.78 -0.75 4.49 4.67 1t2dA1 SER 11 HB2 -0.10 -0.07 -0.05 -0.04 3.95 3.68 1t2dA1 SER 11 HB3 -0.07 0.04 0.08 -0.04 3.93 3.93 1t2dA1 GLY 12 H -0.06 0.05 -0.23 -0.55 8.43 7.63 1t2dA1 GLY 12 HA2 -0.09 0.23 0.58 -0.51 4.01 4.22 1t2dA1 GLY 12 HA3 -0.09 0.01 0.37 -0.51 4.01 3.79 1t2dA1 MET 13 H -0.14 0.18 0.10 -0.55 8.47 8.07 1t2dA1 MET 13 HA -0.26 0.15 0.25 -0.75 4.52 3.91 1t2dA1 MET 13 HB2 -0.25 0.00 0.08 -0.04 2.15 1.94 1t2dA1 MET 13 HB3 -1.11 0.03 -0.02 -0.04 2.03 0.89 1t2dA1 MET 13 HG2 -0.24 -0.05 0.08 -0.04 2.63 2.38 1t2dA1 MET 13 HG3 -0.52 0.10 0.00 -0.04 2.56 2.09 1t2dA1 MET 13 HE3 -0.59 0.01 -0.03 -0.04 2.10 1.45 1t2dA1 ILE 14 H -0.03 0.09 -0.09 -0.55 8.25 7.67 1t2dA1 ILE 14 HA 0.09 0.16 0.45 -0.75 4.18 4.13 1t2dA1 ILE 14 HB 0.02 -0.03 0.00 -0.04 1.89 1.85 1t2dA1 ILE 14 HG12 0.11 0.03 0.10 -0.04 1.49 1.69 1t2dA1 ILE 14 HG13 0.08 -0.07 0.04 -0.04 1.21 1.23 1t2dA1 ILE 14 HG23 0.03 0.02 -0.19 -0.04 0.93 0.75 1t2dA1 ILE 14 HD13 0.06 0.05 -0.03 -0.04 0.88 0.91 1t2dA1 GLY 15 H -0.02 -0.06 -0.42 -0.55 8.43 7.39 1t2dA1 GLY 15 HA2 -0.00 0.08 0.29 -0.51 4.01 3.87 1t2dA1 GLY 15 HA3 -0.02 0.08 0.19 -0.51 4.01 3.75 1t2dA1 GLY 16 H -0.04 0.53 -0.41 -0.55 8.43 7.97 1t2dA1 GLY 16 HA2 -0.02 0.04 0.30 -0.51 4.01 3.81 1t2dA1 GLY 16 HA3 -0.03 0.08 0.22 -0.51 4.01 3.77 1t2dA1 VAL 17 H 0.03 0.37 -0.18 -0.55 8.24 7.92 1t2dA1 VAL 17 HA 0.04 0.06 0.40 -0.75 4.13 3.87 1t2dA1 VAL 17 HB 0.08 0.06 0.11 -0.04 2.12 2.33 1t2dA1 VAL 17 HG13 0.04 -0.01 -0.04 -0.04 0.97 0.92 1t2dA1 VAL 17 HG23 0.18 0.03 -0.04 -0.04 0.95 1.08 1t2dA1 MET 18 H 0.02 0.58 -0.15 -0.55 8.47 8.37 1t2dA1 MET 18 HA 0.02 0.01 0.35 -0.75 4.52 4.14 1t2dA1 MET 18 HB2 0.01 0.11 0.07 -0.04 2.15 2.30 1t2dA1 MET 18 HB3 0.02 0.00 -0.11 -0.04 2.03 1.90 1t2dA1 MET 18 HG2 0.02 0.02 0.00 -0.04 2.63 2.63 1t2dA1 MET 18 HG3 0.02 0.11 -0.02 -0.04 2.56 2.63 1t2dA1 MET 18 HE3 0.01 -0.02 -0.25 -0.04 2.10 1.80 1t2dA1 ALA 19 H 0.00 0.54 -0.19 -0.55 8.40 8.20 1t2dA1 ALA 19 HA 0.00 0.03 0.35 -0.75 4.34 3.97 1t2dA1 ALA 19 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 1t2dA1 THR 20 H 0.01 0.44 -0.22 -0.55 8.28 7.96 1t2dA1 THR 20 HA 0.00 0.04 0.39 -0.75 4.39 4.07 1t2dA1 THR 20 HB 0.02 0.14 0.18 -0.04 4.32 4.61 1t2dA1 THR 20 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09 1t2dA1 LEU 21 H 0.01 0.55 -0.13 -0.55 8.37 8.26 1t2dA1 LEU 21 HA 0.01 0.02 0.36 -0.75 4.35 3.99 1t2dA1 LEU 21 HB2 0.01 0.07 0.06 -0.04 1.64 1.74 1t2dA1 LEU 21 HB3 0.01 -0.02 -0.04 -0.04 1.64 1.55 1t2dA1 LEU 21 HG 0.01 0.14 0.00 -0.04 1.64 1.76 1t2dA1 LEU 21 HD13 0.01 -0.03 -0.17 -0.04 0.93 0.70 1t2dA1 LEU 21 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1t2dA1 ILE 22 H 0.01 0.61 -0.18 -0.55 8.25 8.15 1t2dA1 ILE 22 HA 0.02 0.00 0.38 -0.75 4.18 3.83 1t2dA1 ILE 22 HB 0.01 0.10 0.09 -0.04 1.89 2.05 1t2dA1 ILE 22 HG12 0.03 -0.03 -0.09 -0.04 1.49 1.35 1t2dA1 ILE 22 HG13 0.02 0.01 -0.03 -0.04 1.21 1.17 1t2dA1 ILE 22 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.69 1t2dA1 ILE 22 HD13 0.02 -0.02 -0.23 -0.04 0.88 0.61 1t2dA1 VAL 23 H 0.01 0.51 -0.20 -0.55 8.24 8.01 1t2dA1 VAL 23 HA 0.02 -0.00 0.43 -0.75 4.13 3.82 1t2dA1 VAL 23 HB 0.01 0.10 0.08 -0.04 2.12 2.26 1t2dA1 VAL 23 HG13 0.02 -0.02 -0.23 -0.04 0.97 0.69 1t2dA1 VAL 23 HG23 -0.00 0.04 -0.05 -0.04 0.95 0.90 1t2dA1 GLN 24 H 0.01 0.48 -0.11 -0.55 8.47 8.32 1t2dA1 GLN 24 HA 0.02 0.02 0.36 -0.75 4.36 4.01 1t2dA1 GLN 24 HB2 0.01 0.07 0.14 -0.04 2.15 2.33 1t2dA1 GLN 24 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.95 1t2dA1 GLN 24 HG2 0.01 0.20 0.04 -0.04 2.40 2.61 1t2dA1 GLN 24 HG3 0.01 -0.11 -0.05 -0.04 2.39 2.20 1t2dA1 GLN 24 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.88 1t2dA1 GLN 24 HE22 0.02 0.00 -0.03 -0.04 7.69 7.63 1t2dA1 LYS 25 H 0.02 0.39 -0.39 -0.55 8.42 7.88 1t2dA1 LYS 25 HA 0.01 0.12 0.56 -0.75 4.32 4.26 1t2dA1 LYS 25 HB2 0.01 0.03 0.05 -0.04 1.87 1.92 1t2dA1 LYS 25 HB3 0.01 -0.03 0.07 -0.04 1.79 1.79 1t2dA1 LYS 25 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.36 1t2dA1 LYS 25 HG3 0.01 -0.01 -0.09 -0.04 1.46 1.33 1t2dA1 LYS 25 HD2 0.01 -0.02 -0.12 -0.04 1.69 1.53 1t2dA1 LYS 25 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 1t2dA1 LYS 25 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 1t2dA1 LYS 25 HE3 0.01 -0.07 -0.10 -0.04 2.99 2.79 1t2dA1 ASN 26 H 0.02 0.32 -0.43 -0.55 8.53 7.89 1t2dA1 ASN 26 HA 0.02 -0.08 0.30 -0.75 4.76 4.25 1t2dA1 ASN 26 HB2 0.02 0.10 -0.13 -0.04 2.88 2.83 1t2dA1 ASN 26 HB3 0.01 0.12 0.06 -0.04 2.79 2.94 1t2dA1 ASN 26 HD21 0.01 -0.05 0.03 -0.04 7.03 6.99 1t2dA1 ASN 26 HD22 0.00 0.05 0.06 -0.04 7.74 7.82 1t2dA1 LEU 27 H 0.02 0.39 -0.06 -0.55 8.37 8.17 1t2dA1 LEU 27 HA 0.01 0.18 0.21 -0.75 4.35 4.00 1t2dA1 LEU 27 HB2 0.02 -0.07 -0.01 -0.04 1.64 1.55 1t2dA1 LEU 27 HB3 0.03 -0.04 -0.05 -0.04 1.64 1.53 1t2dA1 LEU 27 HG 0.02 0.01 -0.15 -0.04 1.64 1.47 1t2dA1 LEU 27 HD13 0.03 -0.04 -0.09 -0.04 0.93 0.78 1t2dA1 LEU 27 HD23 0.01 0.03 -0.08 -0.04 0.89 0.80 1t2dA1 GLY 28 H 0.02 0.16 -0.11 -0.55 8.43 7.95 1t2dA1 GLY 28 HA2 0.02 0.02 0.30 -0.51 4.01 3.83 1t2dA1 GLY 28 HA3 0.02 0.12 0.48 -0.51 4.01 4.12 1t2dA1 ASP 29 H 0.02 0.43 0.23 -0.55 8.40 8.53 1t2dA1 ASP 29 HA 0.01 0.08 0.70 -0.75 4.63 4.66 1t2dA1 ASP 29 HB2 0.01 0.05 0.12 -0.04 2.71 2.86 1t2dA1 ASP 29 HB3 0.01 -0.03 0.02 -0.04 2.70 2.66 1t2dA1 VAL 30 H 0.00 0.65 0.28 -0.55 8.24 8.62 1t2dA1 VAL 30 HA 0.01 0.34 0.96 -0.75 4.13 4.69 1t2dA1 VAL 30 HB -0.01 -0.00 0.18 -0.04 2.12 2.25 1t2dA1 VAL 30 HG13 -0.01 -0.05 -0.25 -0.04 0.97 0.62 1t2dA1 VAL 30 HG23 0.01 0.05 -0.17 -0.04 0.95 0.79 1t2dA1 VAL 31 H 0.01 0.61 0.32 -0.55 8.24 8.63 1t2dA1 VAL 31 HA -0.02 0.23 0.87 -0.75 4.13 4.46 1t2dA1 VAL 31 HB 0.01 -0.07 0.08 -0.04 2.12 2.09 1t2dA1 VAL 31 HG13 0.03 -0.02 -0.38 -0.04 0.97 0.55 1t2dA1 VAL 31 HG23 0.00 0.04 -0.20 -0.04 0.95 0.74 1t2dA1 LEU 32 H -0.05 0.79 0.20 -0.55 8.37 8.77 1t2dA1 LEU 32 HA -0.01 0.15 0.83 -0.75 4.35 4.56 1t2dA1 LEU 32 HB2 -0.09 0.07 0.17 -0.04 1.64 1.75 1t2dA1 LEU 32 HB3 -0.08 -0.11 0.07 -0.04 1.64 1.48 1t2dA1 LEU 32 HG -0.03 0.02 -0.14 -0.04 1.64 1.45 1t2dA1 LEU 32 HD13 -0.05 -0.01 -0.15 -0.04 0.93 0.68 1t2dA1 LEU 32 HD23 -0.03 0.03 -0.09 -0.04 0.89 0.75 1t2dA1 PHE 33 H 0.11 0.69 0.13 -0.55 8.34 8.72 1t2dA1 PHE 33 HA -0.13 0.25 0.89 -0.75 4.62 4.88 1t2dA1 PHE 33 HB2 -0.09 0.03 -0.17 -0.04 3.15 2.87 1t2dA1 PHE 33 HB3 -0.08 0.07 0.00 -0.04 3.06 3.02 1t2dA1 PHE 33 HD2 -0.14 -0.13 -0.31 -0.04 7.28 6.65 1t2dA1 PHE 33 HE2 -0.38 -0.10 -0.62 -0.04 7.38 6.25 1t2dA1 PHE 33 HZ -1.66 0.01 -0.24 -0.04 7.32 5.39 1t2dA1 ASP 34 H -0.85 0.78 0.37 -0.55 8.40 8.15 1t2dA1 ASP 34 HA -0.43 -0.02 0.56 -0.75 4.63 3.99 1t2dA1 ASP 34 HB2 -0.21 0.05 -0.26 -0.04 2.71 2.25 1t2dA1 ASP 34 HB3 -0.24 0.15 -0.00 -0.04 2.70 2.56 1t2dA1 ILE 35 H -0.29 0.07 0.16 -0.55 8.25 7.65 1t2dA1 ILE 35 HA -0.33 0.23 0.81 -0.75 4.18 4.13 1t2dA1 ILE 35 HB -0.09 0.06 0.11 -0.04 1.89 1.93 1t2dA1 ILE 35 HG12 -0.13 -0.11 0.10 -0.04 1.49 1.31 1t2dA1 ILE 35 HG13 -0.11 0.00 -0.18 -0.04 1.21 0.89 1t2dA1 ILE 35 HG23 -0.09 -0.04 -0.00 -0.04 0.93 0.77 1t2dA1 ILE 35 HD13 -0.04 0.02 0.00 -0.04 0.88 0.82 1t2dA1 VAL 36 H -0.18 -0.06 -0.05 -0.55 8.24 7.40 1t2dA1 VAL 36 HA -0.09 0.09 0.51 -0.75 4.13 3.89 1t2dA1 VAL 36 HB -0.11 -0.07 0.08 -0.04 2.12 1.98 1t2dA1 VAL 36 HG13 -0.06 0.04 -0.05 -0.04 0.97 0.86 1t2dA1 VAL 36 HG23 -0.10 -0.01 0.04 -0.04 0.95 0.85 1t2dA1 LYS 37 H -0.06 0.14 0.21 -0.55 8.42 8.15 1t2dA1 LYS 37 HA -0.05 0.08 0.50 -0.75 4.32 4.11 1t2dA1 LYS 37 HB2 -0.05 -0.01 0.15 -0.04 1.87 1.92 1t2dA1 LYS 37 HB3 -0.06 0.02 0.06 -0.04 1.79 1.77 1t2dA1 LYS 37 HG2 -0.05 0.03 0.05 -0.04 1.46 1.44 1t2dA1 LYS 37 HG3 -0.05 0.04 0.12 -0.04 1.46 1.53 1t2dA1 LYS 37 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.66 1t2dA1 LYS 37 HD3 -0.05 -0.00 0.04 -0.04 1.68 1.63 1t2dA1 LYS 37 HE2 -0.03 0.01 0.04 -0.04 2.99 2.97 1t2dA1 LYS 37 HE3 -0.03 0.01 0.03 -0.04 2.99 2.96 1t2dA1 ASN 38 H -0.04 0.17 0.10 -0.55 8.53 8.21 1t2dA1 ASN 38 HA -0.09 0.02 0.38 -0.75 4.76 4.32 1t2dA1 ASN 38 HB2 -0.03 0.19 -0.07 -0.04 2.88 2.93 1t2dA1 ASN 38 HB3 -0.04 0.02 -0.02 -0.04 2.79 2.71 1t2dA1 ASN 38 HD21 -0.05 0.03 -0.07 -0.04 7.03 6.89 1t2dA1 ASN 38 HD22 -0.04 0.06 -0.15 -0.04 7.74 7.57 1t2dA1 MET 39 H -0.01 0.63 -0.18 -0.55 8.47 8.37 1t2dA1 MET 39 HA -0.01 0.03 0.35 -0.75 4.52 4.13 1t2dA1 MET 39 HB2 -0.04 0.05 0.08 -0.04 2.15 2.20 1t2dA1 MET 39 HB3 -0.05 0.02 -0.01 -0.04 2.03 1.95 1t2dA1 MET 39 HG2 -0.04 -0.03 -0.00 -0.04 2.63 2.52 1t2dA1 MET 39 HG3 -0.05 -0.00 -0.02 -0.04 2.56 2.44 1t2dA1 MET 39 HE3 -0.09 -0.05 -0.12 -0.04 2.10 1.80 1t2dA1 PRO 40 HA -0.08 0.09 0.43 -0.51 4.44 4.36 1t2dA1 PRO 40 HB2 -0.26 0.07 0.08 -0.04 2.28 2.14 1t2dA1 PRO 40 HB3 -0.15 0.00 -0.07 -0.04 2.02 1.76 1t2dA1 PRO 40 HG2 -0.09 -0.07 -0.09 -0.04 2.03 1.74 1t2dA1 PRO 40 HG3 -0.18 0.10 -0.02 -0.04 2.03 1.89 1t2dA1 PRO 40 HD2 0.03 0.01 -0.37 -0.04 3.68 3.31 1t2dA1 PRO 40 HD3 -0.08 0.07 -0.04 -0.04 3.65 3.56 1t2dA1 HIS 41 H 0.18 0.16 -0.35 -0.55 8.41 7.86 1t2dA1 HIS 41 HA -0.04 -0.01 0.52 -0.75 4.63 4.34 1t2dA1 HIS 41 HB2 -0.04 0.17 0.12 -0.04 3.26 3.47 1t2dA1 HIS 41 HB3 -0.03 0.04 0.06 -0.04 3.20 3.22 1t2dA1 HIS 41 HD2 -0.02 0.00 0.01 -0.04 6.97 6.91 1t2dA1 HIS 41 HE1 -0.08 -0.00 -0.18 -0.04 7.75 7.45 1t2dA1 GLY 42 H 0.06 0.46 -0.09 -0.55 8.43 8.31 1t2dA1 GLY 42 HA2 0.02 0.05 0.48 -0.51 4.01 4.04 1t2dA1 GLY 42 HA3 0.01 0.05 0.31 -0.51 4.01 3.87 1t2dA1 LYS 43 H -0.03 0.55 -0.00 -0.55 8.42 8.38 1t2dA1 LYS 43 HA -0.03 0.03 0.46 -0.75 4.32 4.02 1t2dA1 LYS 43 HB2 -0.05 0.05 0.12 -0.04 1.87 1.95 1t2dA1 LYS 43 HB3 -0.04 -0.01 -0.02 -0.04 1.79 1.67 1t2dA1 LYS 43 HG2 -0.04 -0.03 0.02 -0.04 1.46 1.37 1t2dA1 LYS 43 HG3 -0.04 0.07 0.04 -0.04 1.46 1.48 1t2dA1 LYS 43 HD2 -0.06 0.08 0.00 -0.04 1.69 1.67 1t2dA1 LYS 43 HD3 -0.05 -0.06 -0.02 -0.04 1.68 1.51 1t2dA1 LYS 43 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.83 1t2dA1 LYS 43 HE3 -0.06 -0.06 -0.02 -0.04 2.99 2.81 1t2dA1 ALA 44 H -0.06 0.54 -0.25 -0.55 8.40 8.08 1t2dA1 ALA 44 HA -0.07 0.01 0.27 -0.75 4.34 3.80 1t2dA1 ALA 44 HB3 -0.08 0.05 -0.25 -0.04 1.41 1.09 1t2dA1 LEU 45 H -0.05 0.47 -0.19 -0.55 8.37 8.05 1t2dA1 LEU 45 HA -0.15 0.06 0.44 -0.75 4.35 3.94 1t2dA1 LEU 45 HB2 -0.01 0.05 0.18 -0.04 1.64 1.81 1t2dA1 LEU 45 HB3 -0.03 0.05 0.20 -0.04 1.64 1.82 1t2dA1 LEU 45 HG 0.04 -0.00 -0.15 -0.04 1.64 1.49 1t2dA1 LEU 45 HD13 0.03 -0.01 0.06 -0.04 0.93 0.97 1t2dA1 LEU 45 HD23 0.06 -0.02 0.01 -0.04 0.89 0.90 1t2dA1 ASP 46 H -0.08 0.53 -0.06 -0.55 8.40 8.23 1t2dA1 ASP 46 HA -0.05 -0.01 0.42 -0.75 4.63 4.24 1t2dA1 ASP 46 HB2 -0.01 0.03 0.14 -0.04 2.71 2.83 1t2dA1 ASP 46 HB3 -0.04 0.09 0.17 -0.04 2.70 2.88 1t2dA1 THR 47 H -0.10 0.57 -0.23 -0.55 8.28 7.97 1t2dA1 THR 47 HA -0.04 -0.02 0.29 -0.75 4.39 3.86 1t2dA1 THR 47 HB -0.06 0.09 0.07 -0.04 4.32 4.37 1t2dA1 THR 47 HG23 -0.02 -0.04 -0.20 -0.04 1.22 0.92 1t2dA1 SER 48 H -0.19 0.56 -0.18 -0.55 8.46 8.11 1t2dA1 SER 48 HA -0.06 0.03 0.34 -0.75 4.49 4.05 1t2dA1 SER 48 HB2 -0.05 -0.10 0.16 -0.04 3.95 3.92 1t2dA1 SER 48 HB3 -0.10 0.16 0.24 -0.04 3.93 4.19 1t2dA1 HIS 49 H -0.38 0.42 -0.30 -0.55 8.41 7.60 1t2dA1 HIS 49 HA -0.01 0.02 0.41 -0.75 4.63 4.30 1t2dA1 HIS 49 HB2 -0.00 0.11 0.09 -0.04 3.26 3.42 1t2dA1 HIS 49 HB3 -0.01 -0.08 0.12 -0.04 3.20 3.18 1t2dA1 HIS 49 HD2 -0.00 -0.04 -0.02 -0.04 6.97 6.86 1t2dA1 HIS 49 HE1 -0.00 -0.11 -0.11 -0.04 7.75 7.49 1t2dA1 THR 50 H 0.02 0.51 -0.30 -0.55 8.28 7.96 1t2dA1 THR 50 HA 0.04 -0.04 0.43 -0.75 4.39 4.06 1t2dA1 THR 50 HB 0.02 -0.06 0.11 -0.04 4.32 4.34 1t2dA1 THR 50 HG23 0.02 0.01 0.05 -0.04 1.22 1.26 1t2dA1 ASN 51 H 0.02 0.51 -0.35 -0.55 8.53 8.17 1t2dA1 ASN 51 HA 0.03 0.01 0.46 -0.75 4.76 4.50 1t2dA1 ASN 51 HB2 0.02 0.12 0.10 -0.04 2.88 3.09 1t2dA1 ASN 51 HB3 0.03 0.15 -0.06 -0.04 2.79 2.87 1t2dA1 ASN 51 HD21 0.00 0.43 0.15 -0.04 7.03 7.57 1t2dA1 ASN 51 HD22 0.01 0.31 0.20 -0.04 7.74 8.22 1t2dA1 VAL 52 H 0.02 0.42 -0.19 -0.55 8.24 7.94 1t2dA1 VAL 52 HA -0.08 0.09 0.49 -0.75 4.13 3.88 1t2dA1 VAL 52 HB -0.01 0.06 0.20 -0.04 2.12 2.33 1t2dA1 VAL 52 HG13 -0.07 -0.01 -0.07 -0.04 0.97 0.78 1t2dA1 VAL 52 HG23 -0.02 -0.00 0.07 -0.04 0.95 0.96 1t2dA1 MET 53 H 0.00 0.14 -0.02 -0.55 8.47 8.04 1t2dA1 MET 53 HA -0.02 0.02 0.35 -0.75 4.52 4.11 1t2dA1 MET 53 HB2 0.01 0.04 0.14 -0.04 2.15 2.31 1t2dA1 MET 53 HB3 0.01 0.00 0.01 -0.04 2.03 2.01 1t2dA1 MET 53 HG2 0.01 0.00 0.03 -0.04 2.63 2.62 1t2dA1 MET 53 HG3 -0.00 0.00 0.04 -0.04 2.56 2.56 1t2dA1 MET 53 HE3 0.03 -0.01 -0.07 -0.04 2.10 2.01 1t2dA1 ALA 54 H 0.02 0.40 -0.39 -0.55 8.40 7.89 1t2dA1 ALA 54 HA 0.05 0.08 0.52 -0.75 4.34 4.23 1t2dA1 ALA 54 HB3 0.04 -0.01 0.02 -0.04 1.41 1.42 1t2dA1 TYR 55 H 0.03 0.33 -0.35 -0.55 8.29 7.75 1t2dA1 TYR 55 HA 0.01 0.03 0.36 -0.75 4.56 4.21 1t2dA1 TYR 55 HB2 0.01 0.00 -0.09 -0.04 3.06 2.94 1t2dA1 TYR 55 HB3 0.00 0.02 0.32 -0.04 2.98 3.28 1t2dA1 TYR 55 HD2 0.00 0.03 -0.02 -0.04 7.15 7.13 1t2dA1 TYR 55 HE2 0.00 -0.05 0.00 -0.04 6.85 6.77 1t2dA1 SER 56 H 0.09 0.35 0.01 -0.55 8.46 8.37 1t2dA1 SER 56 HA 0.08 0.20 0.79 -0.75 4.49 4.82 1t2dA1 SER 56 HB2 0.04 -0.12 0.04 -0.04 3.95 3.88 1t2dA1 SER 56 HB3 0.04 -0.16 0.11 -0.04 3.93 3.87 1t2dA1 ASN 57 H 0.04 0.21 -0.02 -0.55 8.53 8.21 1t2dA1 ASN 57 HA 0.04 0.12 0.55 -0.75 4.76 4.71 1t2dA1 ASN 57 HB2 0.06 0.09 -0.14 -0.04 2.88 2.84 1t2dA1 ASN 57 HB3 0.04 0.02 0.12 -0.04 2.79 2.93 1t2dA1 ASN 57 HD21 0.02 -0.05 0.00 -0.04 7.03 6.97 1t2dA1 ASN 57 HD22 0.02 0.03 0.04 -0.04 7.74 7.80 1t2dA1 CYS 58 H 0.02 0.22 -0.05 -0.55 8.50 8.14 1t2dA1 CYS 58 HA 0.01 0.13 0.77 -0.75 4.58 4.74 1t2dA1 CYS 58 HB2 0.01 -0.07 0.04 -0.04 2.97 2.91 1t2dA1 CYS 58 HB3 0.01 0.22 -0.08 -0.04 2.97 3.09 1t2dA1 LYS 59 H 0.01 0.12 0.09 -0.55 8.42 8.09 1t2dA1 LYS 59 HA 0.00 0.08 0.59 -0.75 4.32 4.23 1t2dA1 LYS 59 HB2 0.00 -0.04 0.10 -0.04 1.87 1.89 1t2dA1 LYS 59 HB3 -0.00 0.01 -0.00 -0.04 1.79 1.75 1t2dA1 LYS 59 HG2 0.01 0.02 0.01 -0.04 1.46 1.45 1t2dA1 LYS 59 HG3 0.01 0.02 0.03 -0.04 1.46 1.47 1t2dA1 LYS 59 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 1t2dA1 LYS 59 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 1t2dA1 LYS 59 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1t2dA1 LYS 59 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1t2dA1 VAL 60 H -0.02 0.22 0.16 -0.55 8.24 8.05 1t2dA1 VAL 60 HA -0.02 0.27 0.81 -0.75 4.13 4.44 1t2dA1 VAL 60 HB -0.05 0.05 0.18 -0.04 2.12 2.25 1t2dA1 VAL 60 HG13 -0.04 -0.04 -0.08 -0.04 0.97 0.77 1t2dA1 VAL 60 HG23 -0.02 0.05 -0.24 -0.04 0.95 0.69 1t2dA1 SER 61 H -0.03 0.63 0.29 -0.55 8.46 8.80 1t2dA1 SER 61 HA -0.05 0.14 0.95 -0.75 4.49 4.78 1t2dA1 SER 61 HB2 -0.03 0.05 0.11 -0.04 3.95 4.03 1t2dA1 SER 61 HB3 -0.02 0.00 -0.04 -0.04 3.93 3.84 1t2dA1 GLY 62 H -0.17 0.12 0.17 -0.55 8.43 8.00 1t2dA1 GLY 62 HA2 -0.25 0.31 0.82 -0.51 4.01 4.39 1t2dA1 GLY 62 HA3 -0.62 -0.12 -0.00 -0.51 4.01 2.76 1t2dA1 SER 63 H -0.29 0.49 0.28 -0.55 8.46 8.39 1t2dA1 SER 63 HA -0.05 0.08 0.69 -0.75 4.49 4.45 1t2dA1 SER 63 HB2 0.01 0.17 -0.25 -0.04 3.95 3.84 1t2dA1 SER 63 HB3 0.11 0.01 -0.19 -0.04 3.93 3.82 1t2dA1 ASN 64 H 0.04 0.17 0.13 -0.55 8.53 8.33 1t2dA1 ASN 64 HA -0.47 0.42 0.85 -0.75 4.76 4.81 1t2dA1 ASN 64 HB2 -0.02 -0.02 0.06 -0.04 2.88 2.86 1t2dA1 ASN 64 HB3 -0.12 0.04 0.20 -0.04 2.79 2.86 1t2dA1 ASN 64 HD21 -0.08 0.17 -0.21 -0.04 7.03 6.87 1t2dA1 ASN 64 HD22 -0.30 0.48 0.11 -0.04 7.74 7.98 1t2dA1 THR 65 H 0.15 0.12 -0.03 -0.55 8.28 7.97 1t2dA1 THR 65 HA 0.08 0.20 0.81 -0.75 4.39 4.73 1t2dA1 THR 65 HB 0.07 0.02 0.15 -0.04 4.32 4.51 1t2dA1 THR 65 HG23 0.05 -0.02 -0.06 -0.04 1.22 1.14 1t2dA1 TYR 66 H 0.08 0.24 0.13 -0.55 8.29 8.19 1t2dA1 TYR 66 HA -0.61 0.07 0.18 -0.75 4.56 3.45 1t2dA1 TYR 66 HB2 -0.40 -0.00 0.11 -0.04 3.06 2.72 1t2dA1 TYR 66 HB3 -0.66 0.09 -0.04 -0.04 2.98 2.33 1t2dA1 TYR 66 HD2 -0.44 0.02 -0.00 -0.04 7.15 6.68 1t2dA1 TYR 66 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.75 1t2dA1 ASP 67 H 0.04 0.04 -0.30 -0.55 8.40 7.64 1t2dA1 ASP 67 HA 0.02 0.14 0.35 -0.75 4.63 4.39 1t2dA1 ASP 67 HB2 0.03 -0.02 -0.05 -0.04 2.71 2.63 1t2dA1 ASP 67 HB3 0.03 0.08 0.07 -0.04 2.70 2.84 1t2dA1 ASP 68 H -0.01 0.37 -0.46 -0.55 8.40 7.75 1t2dA1 ASP 68 HA 0.00 0.13 0.52 -0.75 4.63 4.53 1t2dA1 ASP 68 HB2 0.00 0.06 -0.02 -0.04 2.71 2.71 1t2dA1 ASP 68 HB3 0.00 0.01 -0.01 -0.04 2.70 2.67 1t2dA1 LEU 69 H -0.08 0.46 -0.36 -0.55 8.37 7.85 1t2dA1 LEU 69 HA -0.05 0.01 0.47 -0.75 4.35 4.03 1t2dA1 LEU 69 HB2 -0.04 0.11 0.00 -0.04 1.64 1.68 1t2dA1 LEU 69 HB3 -0.03 -0.00 -0.14 -0.04 1.64 1.44 1t2dA1 LEU 69 HG -0.21 -0.08 -0.06 -0.04 1.64 1.24 1t2dA1 LEU 69 HD13 -0.05 -0.00 -0.14 -0.04 0.93 0.69 1t2dA1 LEU 69 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.70 1t2dA1 ALA 70 H -0.00 0.35 -0.30 -0.55 8.40 7.90 1t2dA1 ALA 70 HA 0.01 0.31 0.47 -0.75 4.34 4.37 1t2dA1 ALA 70 HB3 0.01 -0.03 0.12 -0.04 1.41 1.48 1t2dA1 GLY 71 H 0.01 0.23 0.23 -0.55 8.43 8.35 1t2dA1 GLY 71 HA2 0.02 -0.01 0.32 -0.51 4.01 3.83 1t2dA1 GLY 71 HA3 0.01 0.07 0.55 -0.51 4.01 4.13 1t2dA1 ALA 72 H 0.01 0.46 -0.20 -0.55 8.40 8.12 1t2dA1 ALA 72 HA 0.02 -0.01 0.34 -0.75 4.34 3.94 1t2dA1 ALA 72 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.36 1t2dA1 ASP 73 H 0.05 0.49 0.45 -0.55 8.40 8.84 1t2dA1 ASP 73 HA 0.09 0.17 0.91 -0.75 4.63 5.05 1t2dA1 ASP 73 HB2 0.09 -0.03 0.22 -0.04 2.71 2.95 1t2dA1 ASP 73 HB3 0.15 0.01 0.12 -0.04 2.70 2.93 1t2dA1 VAL 74 H 0.07 0.40 0.35 -0.55 8.24 8.51 1t2dA1 VAL 74 HA 0.08 0.35 0.93 -0.75 4.13 4.74 1t2dA1 VAL 74 HB 0.09 -0.08 0.06 -0.04 2.12 2.15 1t2dA1 VAL 74 HG13 0.10 -0.02 -0.18 -0.04 0.97 0.83 1t2dA1 VAL 74 HG23 0.20 0.01 -0.16 -0.04 0.95 0.96 1t2dA1 VAL 75 H -0.02 0.76 0.31 -0.55 8.24 8.74 1t2dA1 VAL 75 HA -0.00 0.25 1.01 -0.75 4.13 4.63 1t2dA1 VAL 75 HB -0.04 0.01 0.06 -0.04 2.12 2.11 1t2dA1 VAL 75 HG13 -0.02 -0.03 -0.14 -0.04 0.97 0.73 1t2dA1 VAL 75 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.73 1t2dA1 ILE 76 H 0.00 0.63 0.32 -0.55 8.25 8.65 1t2dA1 ILE 76 HA -0.02 0.29 1.08 -0.75 4.18 4.77 1t2dA1 ILE 76 HB 0.01 -0.04 0.08 -0.04 1.89 1.91 1t2dA1 ILE 76 HG12 0.02 0.02 -0.14 -0.04 1.49 1.35 1t2dA1 ILE 76 HG13 0.02 -0.01 -0.43 -0.04 1.21 0.75 1t2dA1 ILE 76 HG23 0.00 -0.03 -0.21 -0.04 0.93 0.66 1t2dA1 ILE 76 HD13 0.03 -0.00 -0.19 -0.04 0.88 0.68 1t2dA1 VAL 77 H -0.02 0.77 0.36 -0.55 8.24 8.80 1t2dA1 VAL 77 HA 0.02 0.23 0.93 -0.75 4.13 4.55 1t2dA1 VAL 77 HB -0.02 -0.07 0.27 -0.04 2.12 2.26 1t2dA1 VAL 77 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.91 1t2dA1 VAL 77 HG23 -0.01 0.04 -0.13 -0.04 0.95 0.82 1t2dA1 THR 78 H 0.02 0.60 0.29 -0.55 8.28 8.64 1t2dA1 THR 78 HA 0.01 0.05 0.88 -0.75 4.39 4.58 1t2dA1 THR 78 HB 0.01 -0.07 0.08 -0.04 4.32 4.29 1t2dA1 THR 78 HG23 0.01 0.00 -0.23 -0.04 1.22 0.96 1t2dA1 ALA 79 H 0.03 0.27 0.17 -0.55 8.40 8.32 1t2dA1 ALA 79 HA -0.02 -0.12 0.45 -0.75 4.34 3.89 1t2dA1 ALA 79 HB3 0.06 0.01 -0.03 -0.04 1.41 1.41 1t2dA1 GLY 80 H -0.11 0.05 0.26 -0.55 8.43 8.08 1t2dA1 GLY 80 HA2 -0.08 0.02 0.33 -0.51 4.01 3.78 1t2dA1 GLY 80 HA3 0.04 0.24 0.85 -0.51 4.01 4.63 1t2dA1 PHE 81 H 0.31 0.18 0.15 -0.55 8.34 8.43 1t2dA1 PHE 81 HA 0.03 0.06 0.59 -0.75 4.62 4.54 1t2dA1 PHE 81 HB2 0.02 0.03 0.09 -0.04 3.15 3.26 1t2dA1 PHE 81 HB3 0.04 0.09 0.12 -0.04 3.06 3.27 1t2dA1 PHE 81 HD2 0.01 0.00 0.04 -0.04 7.28 7.30 1t2dA1 PHE 81 HE2 0.01 0.04 0.04 -0.04 7.38 7.43 1t2dA1 PHE 81 HZ 0.00 0.01 0.03 -0.04 7.32 7.33 1t2dA1 THR 82 H 0.18 0.10 0.23 -0.55 8.28 8.25 1t2dA1 THR 82 HA 0.23 0.19 0.90 -0.75 4.39 4.96 1t2dA1 THR 82 HB 0.17 -0.02 0.14 -0.04 4.32 4.56 1t2dA1 THR 82 HG23 0.06 0.01 -0.00 -0.04 1.22 1.25 1t2dA1 LYS 83 H 0.24 0.13 0.13 -0.55 8.42 8.36 1t2dA1 LYS 83 HA 0.26 0.12 0.51 -0.75 4.32 4.45 1t2dA1 LYS 83 HB2 0.20 0.11 0.02 -0.04 1.87 2.16 1t2dA1 LYS 83 HB3 0.27 0.06 -0.09 -0.04 1.79 1.99 1t2dA1 LYS 83 HG2 0.15 -0.17 -0.02 -0.04 1.46 1.37 1t2dA1 LYS 83 HG3 0.12 0.04 -0.22 -0.04 1.46 1.36 1t2dA1 LYS 83 HD2 0.07 0.06 -0.08 -0.04 1.69 1.70 1t2dA1 LYS 83 HD3 0.09 0.03 -0.08 -0.04 1.68 1.68 1t2dA1 LYS 83 HE2 0.04 -0.08 -0.03 -0.04 2.99 2.89 1t2dA1 LYS 83 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.96 1t2dA1 ALA 84 H 0.06 0.15 0.07 -0.55 8.40 8.13 1t2dA1 ALA 84 HA -0.07 0.18 0.77 -0.75 4.34 4.47 1t2dA1 ALA 84 HB3 -0.05 0.03 0.01 -0.04 1.41 1.36 1t2dA1 PRO 85 HA -0.00 0.01 0.44 -0.51 4.44 4.38 1t2dA1 PRO 85 HB2 -0.04 0.05 0.02 -0.04 2.28 2.27 1t2dA1 PRO 85 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 1t2dA1 PRO 85 HG2 -0.10 0.06 0.11 -0.04 2.03 2.05 1t2dA1 PRO 85 HG3 -0.12 0.04 0.11 -0.04 2.03 2.02 1t2dA1 PRO 85 HD2 -0.12 0.11 0.24 -0.04 3.68 3.87 1t2dA1 PRO 85 HD3 -0.17 0.18 0.26 -0.04 3.65 3.87 1t2dA1 GLY 86 H 0.01 0.14 0.14 -0.55 8.43 8.17 1t2dA1 GLY 86 HA2 0.00 -0.01 0.33 -0.51 4.01 3.83 1t2dA1 GLY 86 HA3 -0.00 0.13 0.48 -0.51 4.01 4.11 1t2dA1 LYS 87 H 0.02 0.37 -0.44 -0.55 8.42 7.81 1t2dA1 LYS 87 HA 0.02 0.04 0.57 -0.75 4.32 4.20 1t2dA1 LYS 87 HB2 0.05 0.02 0.05 -0.04 1.87 1.96 1t2dA1 LYS 87 HB3 0.04 0.06 -0.08 -0.04 1.79 1.77 1t2dA1 LYS 87 HG2 -0.01 0.09 -0.15 -0.04 1.46 1.35 1t2dA1 LYS 87 HG3 -0.02 -0.09 -0.01 -0.04 1.46 1.29 1t2dA1 LYS 87 HD2 -0.01 0.06 -0.00 -0.04 1.69 1.69 1t2dA1 LYS 87 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.58 1t2dA1 LYS 87 HE2 -0.03 0.04 -0.04 -0.04 2.99 2.92 1t2dA1 LYS 87 HE3 -0.05 -0.05 0.00 -0.04 2.99 2.86 1t2dA1 SER 88 H 0.04 0.10 0.15 -0.55 8.46 8.20 1t2dA1 SER 88 HA 0.05 0.17 0.60 -0.75 4.49 4.55 1t2dA1 SER 88 HB2 0.04 -0.01 0.16 -0.04 3.95 4.09 1t2dA1 SER 88 HB3 0.03 0.12 0.13 -0.04 3.93 4.17 1t2dA1 ASP 89 H 0.05 0.20 0.13 -0.55 8.40 8.23 1t2dA1 ASP 89 HA 0.11 0.10 0.39 -0.75 4.63 4.48 1t2dA1 ASP 89 HB2 0.03 -0.02 0.08 -0.04 2.71 2.76 1t2dA1 ASP 89 HB3 0.00 0.06 -0.13 -0.04 2.70 2.59 1t2dA1 LYS 90 H 0.06 0.04 -0.16 -0.55 8.42 7.80 1t2dA1 LYS 90 HA 0.07 0.14 0.36 -0.75 4.32 4.13 1t2dA1 LYS 90 HB2 0.04 -0.07 0.05 -0.04 1.87 1.85 1t2dA1 LYS 90 HB3 0.04 0.05 -0.02 -0.04 1.79 1.82 1t2dA1 LYS 90 HG2 0.03 0.03 0.02 -0.04 1.46 1.49 1t2dA1 LYS 90 HG3 0.03 0.05 0.03 -0.04 1.46 1.53 1t2dA1 LYS 90 HD2 0.02 0.08 0.01 -0.04 1.69 1.76 1t2dA1 LYS 90 HD3 0.03 -0.09 -0.03 -0.04 1.68 1.56 1t2dA1 LYS 90 HE2 0.03 -0.01 0.05 -0.04 2.99 3.02 1t2dA1 LYS 90 HE3 0.02 0.07 0.03 -0.04 2.99 3.07 1t2dA1 GLU 91 H 0.08 0.06 -0.45 -0.55 8.60 7.75 1t2dA1 GLU 91 HA 0.06 0.22 0.74 -0.75 4.29 4.56 1t2dA1 GLU 91 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 1t2dA1 GLU 91 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.95 1t2dA1 GLU 91 HG2 0.05 0.04 0.03 -0.04 2.34 2.42 1t2dA1 GLU 91 HG3 0.03 0.02 -0.02 -0.04 2.34 2.33 1t2dA1 TRP 92 H 0.28 0.35 -0.54 -0.55 7.97 7.51 1t2dA1 TRP 92 HA -0.00 -0.03 0.42 -0.75 4.62 4.25 1t2dA1 TRP 92 HB2 0.01 0.04 0.11 -0.04 3.23 3.35 1t2dA1 TRP 92 HB3 0.00 0.06 0.10 -0.04 3.23 3.36 1t2dA1 TRP 92 HD1 0.01 -0.02 0.05 -0.04 7.22 7.22 1t2dA1 TRP 92 HE1 0.02 0.53 0.15 -0.04 10.20 10.86 1t2dA1 TRP 92 HE3 -0.00 0.07 -0.15 -0.04 7.59 7.46 1t2dA1 TRP 92 HZ2 0.03 0.03 0.00 -0.04 7.44 7.46 1t2dA1 TRP 92 HZ3 -0.01 -0.06 -0.08 -0.04 7.13 6.93 1t2dA1 TRP 92 HH2 0.00 -0.03 -0.02 -0.04 7.19 7.10 1t2dA1 ASN 93 H -0.69 0.22 0.18 -0.55 8.53 7.70 1t2dA1 ASN 93 HA -0.68 0.07 0.68 -0.75 4.76 4.07 1t2dA1 ASN 93 HB2 -0.18 0.26 -0.22 -0.04 2.88 2.70 1t2dA1 ASN 93 HB3 -0.24 -0.04 0.10 -0.04 2.79 2.56 1t2dA1 ASN 93 HD21 -0.11 -0.04 0.05 -0.04 7.03 6.89 1t2dA1 ASN 93 HD22 -0.10 0.15 0.02 -0.04 7.74 7.77 1t2dA1 ARG 94 H -0.77 0.19 0.16 -0.55 8.46 7.48 1t2dA1 ARG 94 HA -0.48 0.15 0.36 -0.75 4.34 3.61 1t2dA1 ARG 94 HB2 -0.26 -0.03 0.16 -0.04 1.90 1.73 1t2dA1 ARG 94 HB3 -0.14 -0.04 0.11 -0.04 1.80 1.69 1t2dA1 ARG 94 HG2 -0.06 0.07 0.08 -0.04 1.67 1.72 1t2dA1 ARG 94 HG3 -0.63 -0.01 0.11 -0.04 1.67 1.10 1t2dA1 ARG 94 HD2 -0.19 -0.03 0.11 -0.04 3.22 3.07 1t2dA1 ARG 94 HD3 0.01 -0.02 0.10 -0.04 3.22 3.27 1t2dA1 ASP 95 H -0.26 0.07 -0.24 -0.55 8.40 7.43 1t2dA1 ASP 95 HA -0.11 0.06 0.43 -0.75 4.63 4.25 1t2dA1 ASP 95 HB2 -0.14 0.03 0.01 -0.04 2.71 2.58 1t2dA1 ASP 95 HB3 -0.09 0.09 0.02 -0.04 2.70 2.67 1t2dA1 ASP 96 H -0.21 0.35 -0.28 -0.55 8.40 7.70 1t2dA1 ASP 96 HA -0.09 0.11 0.43 -0.75 4.63 4.33 1t2dA1 ASP 96 HB2 -0.17 0.10 0.11 -0.04 2.71 2.70 1t2dA1 ASP 96 HB3 -0.09 -0.00 0.11 -0.04 2.70 2.68 1t2dA1 LEU 97 H -0.12 0.39 -0.51 -0.55 8.37 7.58 1t2dA1 LEU 97 HA -0.03 0.06 0.54 -0.75 4.35 4.17 1t2dA1 LEU 97 HB2 -0.02 0.13 -0.15 -0.04 1.64 1.55 1t2dA1 LEU 97 HB3 0.05 0.02 0.02 -0.04 1.64 1.69 1t2dA1 LEU 97 HG -0.13 -0.03 -0.10 -0.04 1.64 1.34 1t2dA1 LEU 97 HD13 0.11 0.06 -0.03 -0.04 0.93 1.02 1t2dA1 LEU 97 HD23 0.08 0.01 -0.60 -0.04 0.89 0.34 1t2dA1 LEU 98 H -0.06 0.41 -0.24 -0.55 8.37 7.94 1t2dA1 LEU 98 HA -0.02 0.01 0.40 -0.75 4.35 3.99 1t2dA1 LEU 98 HB2 -0.04 -0.03 0.20 -0.04 1.64 1.72 1t2dA1 LEU 98 HB3 -0.05 0.11 0.17 -0.04 1.64 1.84 1t2dA1 LEU 98 HG -0.02 -0.02 -0.28 -0.04 1.64 1.28 1t2dA1 LEU 98 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.82 1t2dA1 LEU 98 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 1t2dA1 PRO 99 HA -0.03 0.08 0.47 -0.51 4.44 4.45 1t2dA1 PRO 99 HB2 -0.06 0.03 0.00 -0.04 2.28 2.21 1t2dA1 PRO 99 HB3 -0.04 0.07 0.10 -0.04 2.02 2.11 1t2dA1 PRO 99 HG2 -0.07 0.08 0.02 -0.04 2.03 2.02 1t2dA1 PRO 99 HG3 -0.05 0.05 0.05 -0.04 2.03 2.04 1t2dA1 PRO 99 HD2 -0.06 0.17 -0.29 -0.04 3.68 3.46 1t2dA1 PRO 99 HD3 -0.05 0.13 0.09 -0.04 3.65 3.79 1t2dA1 LEU 100 H -0.05 0.28 -0.48 -0.55 8.37 7.57 1t2dA1 LEU 100 HA -0.11 0.11 0.61 -0.75 4.35 4.21 1t2dA1 LEU 100 HB2 -0.04 0.15 0.16 -0.04 1.64 1.87 1t2dA1 LEU 100 HB3 -0.37 -0.10 0.10 -0.04 1.64 1.23 1t2dA1 LEU 100 HG -0.37 -0.01 0.04 -0.04 1.64 1.26 1t2dA1 LEU 100 HD13 -0.12 -0.00 0.01 -0.04 0.93 0.78 1t2dA1 LEU 100 HD23 -0.36 -0.04 0.05 -0.04 0.89 0.49 1t2dA1 ASN 101 H 0.03 0.48 0.05 -0.55 8.53 8.54 1t2dA1 ASN 101 HA 0.13 0.06 0.67 -0.75 4.76 4.86 1t2dA1 ASN 101 HB2 0.05 0.21 0.10 -0.04 2.88 3.20 1t2dA1 ASN 101 HB3 0.06 -0.05 0.05 -0.04 2.79 2.82 1t2dA1 ASN 101 HD21 0.15 0.21 0.14 -0.04 7.03 7.49 1t2dA1 ASN 101 HD22 0.08 0.58 0.12 -0.04 7.74 8.47 1t2dA1 ASN 102 H 0.01 0.45 0.02 -0.55 8.53 8.46 1t2dA1 ASN 102 HA 0.00 0.04 0.34 -0.75 4.76 4.38 1t2dA1 ASN 102 HB2 -0.01 -0.01 0.06 -0.04 2.88 2.87 1t2dA1 ASN 102 HB3 -0.01 0.18 0.14 -0.04 2.79 3.07 1t2dA1 ASN 102 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.00 1t2dA1 ASN 102 HD22 -0.01 -0.01 -0.08 -0.04 7.74 7.59 1t2dA1 LYS 103 H 0.01 0.23 -0.17 -0.55 8.42 7.93 1t2dA1 LYS 103 HA -0.04 0.09 0.34 -0.75 4.32 3.95 1t2dA1 LYS 103 HB2 -0.00 0.00 0.03 -0.04 1.87 1.86 1t2dA1 LYS 103 HB3 -0.01 0.06 0.08 -0.04 1.79 1.87 1t2dA1 LYS 103 HG2 0.02 0.11 0.01 -0.04 1.46 1.57 1t2dA1 LYS 103 HG3 0.05 -0.08 -0.05 -0.04 1.46 1.34 1t2dA1 LYS 103 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1t2dA1 LYS 103 HD3 0.03 0.04 0.02 -0.04 1.68 1.73 1t2dA1 LYS 103 HE2 0.10 0.05 0.00 -0.04 2.99 3.10 1t2dA1 LYS 103 HE3 0.07 -0.05 -0.09 -0.04 2.99 2.88 1t2dA1 ILE 104 H 0.04 0.18 -0.43 -0.55 8.25 7.50 1t2dA1 ILE 104 HA 0.06 0.02 0.43 -0.75 4.18 3.93 1t2dA1 ILE 104 HB 0.07 0.23 0.10 -0.04 1.89 2.25 1t2dA1 ILE 104 HG12 0.10 -0.04 0.01 -0.04 1.49 1.51 1t2dA1 ILE 104 HG13 0.11 0.03 0.05 -0.04 1.21 1.35 1t2dA1 ILE 104 HG23 0.07 -0.03 -0.19 -0.04 0.93 0.74 1t2dA1 ILE 104 HD13 0.15 -0.02 0.02 -0.04 0.88 0.99 1t2dA1 MET 105 H 0.01 0.47 -0.15 -0.55 8.47 8.26 1t2dA1 MET 105 HA 0.01 -0.01 0.38 -0.75 4.52 4.14 1t2dA1 MET 105 HB2 -0.01 0.16 0.09 -0.04 2.15 2.35 1t2dA1 MET 105 HB3 -0.01 -0.02 -0.07 -0.04 2.03 1.89 1t2dA1 MET 105 HG2 0.01 0.21 0.02 -0.04 2.63 2.82 1t2dA1 MET 105 HG3 -0.01 -0.05 -0.02 -0.04 2.56 2.44 1t2dA1 MET 105 HE3 0.03 0.01 -0.14 -0.04 2.10 1.96 1t2dA1 ILE 106 H -0.08 0.37 -0.21 -0.55 8.25 7.78 1t2dA1 ILE 106 HA -0.32 0.08 0.39 -0.75 4.18 3.58 1t2dA1 ILE 106 HB -0.19 0.07 0.14 -0.04 1.89 1.87 1t2dA1 ILE 106 HG12 -0.61 0.02 -0.01 -0.04 1.49 0.86 1t2dA1 ILE 106 HG13 -0.15 0.14 0.04 -0.04 1.21 1.20 1t2dA1 ILE 106 HG23 -0.55 0.00 -0.09 -0.04 0.93 0.25 1t2dA1 ILE 106 HD13 -0.15 -0.02 -0.04 -0.04 0.88 0.64 1t2dA1 GLU 107 H -0.07 0.49 -0.14 -0.55 8.60 8.34 1t2dA1 GLU 107 HA -0.13 0.04 0.37 -0.75 4.29 3.80 1t2dA1 GLU 107 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 1t2dA1 GLU 107 HB3 0.04 0.06 0.16 -0.04 1.99 2.21 1t2dA1 GLU 107 HG2 0.01 -0.03 -0.21 -0.04 2.34 2.07 1t2dA1 GLU 107 HG3 -0.06 -0.01 0.02 -0.04 2.34 2.25 1t2dA1 ILE 108 H 0.01 0.59 -0.11 -0.55 8.25 8.20 1t2dA1 ILE 108 HA 0.04 -0.03 0.41 -0.75 4.18 3.84 1t2dA1 ILE 108 HB 0.04 0.10 0.10 -0.04 1.89 2.09 1t2dA1 ILE 108 HG12 0.26 -0.07 -0.02 -0.04 1.49 1.62 1t2dA1 ILE 108 HG13 0.17 0.03 0.03 -0.04 1.21 1.41 1t2dA1 ILE 108 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 1t2dA1 ILE 108 HD13 0.11 -0.03 -0.09 -0.04 0.88 0.83 1t2dA1 GLY 109 H -0.03 0.61 -0.23 -0.55 8.43 8.24 1t2dA1 GLY 109 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.81 1t2dA1 GLY 109 HA3 0.02 0.07 0.17 -0.51 4.01 3.76 1t2dA1 GLY 110 H -0.12 0.43 -0.21 -0.55 8.43 7.98 1t2dA1 GLY 110 HA2 -0.09 0.15 0.42 -0.51 4.01 3.98 1t2dA1 GLY 110 HA3 -0.22 -0.00 0.31 -0.51 4.01 3.58 1t2dA1 HIS 111 H -0.21 0.36 -0.21 -0.55 8.41 7.81 1t2dA1 HIS 111 HA -0.13 0.01 0.48 -0.75 4.63 4.24 1t2dA1 HIS 111 HB2 -0.29 0.10 0.14 -0.04 3.26 3.17 1t2dA1 HIS 111 HB3 -0.17 -0.04 -0.01 -0.04 3.20 2.94 1t2dA1 HIS 111 HD2 -0.98 0.08 -0.11 -0.04 6.97 5.91 1t2dA1 HIS 111 HE1 -0.13 -0.03 -0.02 -0.04 7.75 7.52 1t2dA1 ILE 112 H -0.01 0.56 -0.12 -0.55 8.25 8.13 1t2dA1 ILE 112 HA -0.00 -0.04 0.44 -0.75 4.18 3.83 1t2dA1 ILE 112 HB -0.01 0.12 0.13 -0.04 1.89 2.09 1t2dA1 ILE 112 HG12 -0.02 -0.02 -0.05 -0.04 1.49 1.36 1t2dA1 ILE 112 HG13 -0.00 -0.01 -0.03 -0.04 1.21 1.12 1t2dA1 ILE 112 HG23 -0.01 0.03 -0.22 -0.04 0.93 0.69 1t2dA1 ILE 112 HD13 -0.02 -0.03 -0.15 -0.04 0.88 0.65 1t2dA1 LYS 113 H -0.03 0.56 -0.09 -0.55 8.42 8.31 1t2dA1 LYS 113 HA -0.01 0.11 0.36 -0.75 4.32 4.02 1t2dA1 LYS 113 HB2 -0.02 0.12 0.22 -0.04 1.87 2.15 1t2dA1 LYS 113 HB3 -0.04 -0.01 0.15 -0.04 1.79 1.85 1t2dA1 LYS 113 HG2 -0.02 -0.10 -0.15 -0.04 1.46 1.15 1t2dA1 LYS 113 HG3 -0.02 0.06 0.05 -0.04 1.46 1.52 1t2dA1 LYS 113 HD2 -0.03 0.10 -0.21 -0.04 1.69 1.51 1t2dA1 LYS 113 HD3 -0.03 -0.09 -0.03 -0.04 1.68 1.49 1t2dA1 LYS 113 HE2 -0.02 -0.07 -0.04 -0.04 2.99 2.82 1t2dA1 LYS 113 HE3 -0.02 0.04 -0.05 -0.04 2.99 2.91 1t2dA1 LYS 114 H -0.03 0.35 -0.26 -0.55 8.42 7.92 1t2dA1 LYS 114 HA -0.01 0.04 0.46 -0.75 4.32 4.05 1t2dA1 LYS 114 HB2 -0.04 0.00 0.10 -0.04 1.87 1.89 1t2dA1 LYS 114 HB3 -0.00 0.02 0.12 -0.04 1.79 1.88 1t2dA1 LYS 114 HG2 0.02 -0.03 -0.18 -0.04 1.46 1.23 1t2dA1 LYS 114 HG3 -0.00 0.01 0.04 -0.04 1.46 1.46 1t2dA1 LYS 114 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.59 1t2dA1 LYS 114 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 1t2dA1 LYS 114 HE2 0.05 0.01 -0.04 -0.04 2.99 2.98 1t2dA1 LYS 114 HE3 0.03 -0.07 -0.02 -0.04 2.99 2.88 1t2dA1 ASN 115 H 0.01 0.41 -0.17 -0.55 8.53 8.23 1t2dA1 ASN 115 HA 0.01 0.10 0.46 -0.75 4.76 4.57 1t2dA1 ASN 115 HB2 0.01 0.16 -0.00 -0.04 2.88 3.00 1t2dA1 ASN 115 HB3 0.01 -0.11 -0.21 -0.04 2.79 2.44 1t2dA1 ASN 115 HD21 0.11 -0.16 -0.08 -0.04 7.03 6.87 1t2dA1 ASN 115 HD22 0.08 0.30 0.06 -0.04 7.74 8.13 1t2dA1 CYS 116 H 0.00 0.58 -0.02 -0.55 8.50 8.52 1t2dA1 CYS 116 HA 0.01 0.08 0.70 -0.75 4.58 4.61 1t2dA1 CYS 116 HB2 0.02 0.05 0.17 -0.04 2.97 3.16 1t2dA1 CYS 116 HB3 0.01 0.11 -0.07 -0.04 2.97 2.98 1t2dA1 PRO 117 HA 0.01 0.10 0.30 -0.51 4.44 4.34 1t2dA1 PRO 117 HB2 0.01 -0.04 -0.00 -0.04 2.28 2.21 1t2dA1 PRO 117 HB3 0.00 0.17 0.15 -0.04 2.02 2.31 1t2dA1 PRO 117 HG2 0.02 -0.07 -0.00 -0.04 2.03 1.93 1t2dA1 PRO 117 HG3 0.01 0.07 0.03 -0.04 2.03 2.09 1t2dA1 PRO 117 HD2 0.01 0.06 -0.13 -0.04 3.68 3.58 1t2dA1 PRO 117 HD3 0.01 0.25 -0.31 -0.04 3.65 3.55 1t2dA1 ASN 118 H 0.03 0.04 -0.40 -0.55 8.53 7.66 1t2dA1 ASN 118 HA 0.05 0.18 0.79 -0.75 4.76 5.03 1t2dA1 ASN 118 HB2 0.04 0.01 0.01 -0.04 2.88 2.90 1t2dA1 ASN 118 HB3 0.06 -0.01 0.14 -0.04 2.79 2.94 1t2dA1 ASN 118 HD21 0.03 -0.04 -0.10 -0.04 7.03 6.88 1t2dA1 ASN 118 HD22 0.04 0.13 -0.13 -0.04 7.74 7.74 1t2dA1 ALA 119 H 0.03 0.38 -0.25 -0.55 8.40 8.01 1t2dA1 ALA 119 HA 0.08 0.15 0.53 -0.75 4.34 4.36 1t2dA1 ALA 119 HB3 0.02 0.00 -0.17 -0.04 1.41 1.23 1t2dA1 PHE 120 H 0.11 0.59 0.32 -0.55 8.34 8.80 1t2dA1 PHE 120 HA -0.17 0.23 0.86 -0.75 4.62 4.79 1t2dA1 PHE 120 HB2 -0.78 0.08 0.15 -0.04 3.15 2.56 1t2dA1 PHE 120 HB3 -0.60 -0.06 0.23 -0.04 3.06 2.58 1t2dA1 PHE 120 HD2 -0.33 0.00 -0.05 -0.04 7.28 6.86 1t2dA1 PHE 120 HE2 -0.09 -0.02 -0.14 -0.04 7.38 7.09 1t2dA1 PHE 120 HZ -0.05 -0.08 -0.21 -0.04 7.32 6.93 1t2dA1 ILE 121 H -0.68 0.75 0.33 -0.55 8.25 8.10 1t2dA1 ILE 121 HA -0.19 0.21 0.92 -0.75 4.18 4.37 1t2dA1 ILE 121 HB -0.20 -0.07 0.17 -0.04 1.89 1.74 1t2dA1 ILE 121 HG12 -0.12 0.30 -0.06 -0.04 1.49 1.57 1t2dA1 ILE 121 HG13 -0.06 -0.05 -0.10 -0.04 1.21 0.95 1t2dA1 ILE 121 HG23 -0.09 -0.04 -0.17 -0.04 0.93 0.58 1t2dA1 ILE 121 HD13 -0.05 0.00 -0.35 -0.04 0.88 0.43 1t2dA1 ILE 122 H -0.14 0.70 0.41 -0.55 8.25 8.67 1t2dA1 ILE 122 HA -0.18 0.28 1.00 -0.75 4.18 4.54 1t2dA1 ILE 122 HB -0.04 -0.05 0.13 -0.04 1.89 1.89 1t2dA1 ILE 122 HG12 -0.03 0.01 -0.16 -0.04 1.49 1.27 1t2dA1 ILE 122 HG13 -0.15 0.05 -0.41 -0.04 1.21 0.65 1t2dA1 ILE 122 HG23 -0.02 -0.04 -0.22 -0.04 0.93 0.61 1t2dA1 ILE 122 HD13 0.13 -0.00 -0.16 -0.04 0.88 0.80 1t2dA1 VAL 123 H -0.08 0.75 0.40 -0.55 8.24 8.76 1t2dA1 VAL 123 HA -0.04 0.09 0.99 -0.75 4.13 4.41 1t2dA1 VAL 123 HB -0.08 -0.03 0.08 -0.04 2.12 2.05 1t2dA1 VAL 123 HG13 -0.05 -0.00 -0.24 -0.04 0.97 0.64 1t2dA1 VAL 123 HG23 -0.09 0.04 -0.11 -0.04 0.95 0.74 1t2dA1 VAL 124 H -0.01 0.49 0.38 -0.55 8.24 8.55 1t2dA1 VAL 124 HA -0.02 0.04 0.90 -0.75 4.13 4.30 1t2dA1 VAL 124 HB 0.00 0.11 0.10 -0.04 2.12 2.29 1t2dA1 VAL 124 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.80 1t2dA1 VAL 124 HG23 -0.01 -0.00 -0.30 -0.04 0.95 0.60 1t2dA1 THR 125 H 0.01 0.21 0.20 -0.55 8.28 8.15 1t2dA1 THR 125 HA 0.04 -0.00 0.28 -0.75 4.39 3.96 1t2dA1 THR 125 HB 0.01 -0.08 -0.03 -0.04 4.32 4.18 1t2dA1 THR 125 HG23 0.05 0.04 -0.10 -0.04 1.22 1.17 1t2dA1 ASN 126 H 0.07 0.14 0.15 -0.55 8.53 8.34 1t2dA1 ASN 126 HA 0.05 -0.04 0.60 -0.75 4.76 4.61 1t2dA1 ASN 126 HB2 0.11 0.07 0.17 -0.04 2.88 3.19 1t2dA1 ASN 126 HB3 0.03 0.02 0.09 -0.04 2.79 2.89 1t2dA1 ASN 126 HD21 0.30 -0.01 0.05 -0.04 7.03 7.33 1t2dA1 ASN 126 HD22 0.25 0.04 0.07 -0.04 7.74 8.06 1t2dA1 PRO 127 HA 0.01 0.00 0.45 -0.51 4.44 4.39 1t2dA1 PRO 127 HB2 -0.04 -0.06 0.04 -0.04 2.28 2.18 1t2dA1 PRO 127 HB3 -0.06 0.02 -0.04 -0.04 2.02 1.89 1t2dA1 PRO 127 HG2 -0.03 -0.03 0.15 -0.04 2.03 2.08 1t2dA1 PRO 127 HG3 -0.05 0.09 0.13 -0.04 2.03 2.16 1t2dA1 PRO 127 HD2 -0.01 0.14 0.23 -0.04 3.68 4.00 1t2dA1 PRO 127 HD3 -0.03 0.10 0.03 -0.04 3.65 3.71 1t2dA1 VAL 128 H 0.08 0.18 0.20 -0.55 8.24 8.15 1t2dA1 VAL 128 HA 0.00 0.39 0.06 -0.75 4.13 3.83 1t2dA1 VAL 128 HB 0.05 0.17 0.04 -0.04 2.12 2.34 1t2dA1 VAL 128 HG13 0.08 0.04 0.12 -0.04 0.97 1.16 1t2dA1 VAL 128 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.78 1t2dA1 ASP 129 H 0.02 0.06 -0.07 -0.55 8.40 7.86 1t2dA1 ASP 129 HA 0.01 0.08 0.36 -0.75 4.63 4.33 1t2dA1 ASP 129 HB2 -0.01 0.00 0.04 -0.04 2.71 2.70 1t2dA1 ASP 129 HB3 0.03 0.23 0.04 -0.04 2.70 2.96 1t2dA1 VAL 130 H -0.02 0.16 -0.21 -0.55 8.24 7.62 1t2dA1 VAL 130 HA -0.03 0.14 0.68 -0.75 4.13 4.16 1t2dA1 VAL 130 HB -0.03 0.13 0.10 -0.04 2.12 2.28 1t2dA1 VAL 130 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 1t2dA1 VAL 130 HG23 -0.03 -0.01 0.04 -0.04 0.95 0.91 1t2dA1 MET 131 H -0.04 0.46 -0.07 -0.55 8.47 8.27 1t2dA1 MET 131 HA -0.04 0.04 0.22 -0.75 4.52 3.98 1t2dA1 MET 131 HB2 -0.03 0.13 -0.10 -0.04 2.15 2.11 1t2dA1 MET 131 HB3 -0.02 -0.06 -0.13 -0.04 2.03 1.78 1t2dA1 MET 131 HG2 -0.01 0.08 -0.35 -0.04 2.63 2.31 1t2dA1 MET 131 HG3 0.01 0.06 -0.63 -0.04 2.56 1.96 1t2dA1 MET 131 HE3 -0.01 -0.02 -0.19 -0.04 2.10 1.84 1t2dA1 VAL 132 H -0.13 0.59 -0.22 -0.55 8.24 7.93 1t2dA1 VAL 132 HA -0.18 0.03 0.30 -0.75 4.13 3.53 1t2dA1 VAL 132 HB -0.13 0.02 -0.01 -0.04 2.12 1.96 1t2dA1 VAL 132 HG13 -0.36 -0.00 -0.11 -0.04 0.97 0.46 1t2dA1 VAL 132 HG23 -0.24 -0.00 -0.32 -0.04 0.95 0.35 1t2dA1 GLN 133 H -0.38 0.26 -0.37 -0.55 8.47 7.44 1t2dA1 GLN 133 HA -0.75 0.06 0.40 -0.75 4.36 3.32 1t2dA1 GLN 133 HB2 -0.23 -0.07 0.08 -0.04 2.15 1.89 1t2dA1 GLN 133 HB3 -0.10 0.12 0.09 -0.04 2.02 2.10 1t2dA1 GLN 133 HG2 0.04 0.04 -0.17 -0.04 2.40 2.27 1t2dA1 GLN 133 HG3 0.22 -0.03 -0.01 -0.04 2.39 2.53 1t2dA1 GLN 133 HE21 0.18 0.30 -0.42 -0.04 6.97 6.98 1t2dA1 GLN 133 HE22 0.28 -0.03 -0.15 -0.04 7.69 7.75 1t2dA1 LEU 134 H -0.10 0.45 -0.17 -0.55 8.37 8.01 1t2dA1 LEU 134 HA 0.03 0.05 0.43 -0.75 4.35 4.10 1t2dA1 LEU 134 HB2 -0.00 0.06 0.08 -0.04 1.64 1.73 1t2dA1 LEU 134 HB3 -0.01 0.07 0.08 -0.04 1.64 1.75 1t2dA1 LEU 134 HG 0.09 -0.03 -0.19 -0.04 1.64 1.47 1t2dA1 LEU 134 HD13 0.13 0.00 0.02 -0.04 0.93 1.05 1t2dA1 LEU 134 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1t2dA1 LEU 135 H -0.06 0.53 -0.23 -0.55 8.37 8.06 1t2dA1 LEU 135 HA 0.04 0.05 0.39 -0.75 4.35 4.07 1t2dA1 LEU 135 HB2 -0.04 0.02 0.06 -0.04 1.64 1.64 1t2dA1 LEU 135 HB3 -0.06 0.07 0.01 -0.04 1.64 1.62 1t2dA1 LEU 135 HG 0.00 -0.00 0.05 -0.04 1.64 1.64 1t2dA1 LEU 135 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.79 1t2dA1 LEU 135 HD23 -0.03 0.01 -0.19 -0.04 0.89 0.64 1t2dA1 HIS 136 H -0.04 0.53 -0.17 -0.55 8.41 8.17 1t2dA1 HIS 136 HA -0.03 0.03 0.40 -0.75 4.63 4.27 1t2dA1 HIS 136 HB2 -0.10 0.00 0.05 -0.04 3.26 3.18 1t2dA1 HIS 136 HB3 -0.10 0.09 0.15 -0.04 3.20 3.30 1t2dA1 HIS 136 HD2 0.06 0.06 -0.12 -0.04 6.97 6.92 1t2dA1 HIS 136 HE1 0.10 -0.07 -0.06 -0.04 7.75 7.67 1t2dA1 GLN 137 H -0.06 0.55 -0.23 -0.55 8.47 8.18 1t2dA1 GLN 137 HA -0.29 0.01 0.30 -0.75 4.36 3.62 1t2dA1 GLN 137 HB2 -0.13 -0.03 0.09 -0.04 2.15 2.04 1t2dA1 GLN 137 HB3 -0.20 0.14 0.17 -0.04 2.02 2.09 1t2dA1 GLN 137 HG2 -0.69 0.01 -0.23 -0.04 2.40 1.45 1t2dA1 GLN 137 HG3 -0.25 -0.03 0.01 -0.04 2.39 2.07 1t2dA1 GLN 137 HE21 -0.07 -0.01 -0.02 -0.04 6.97 6.83 1t2dA1 GLN 137 HE22 -0.31 -0.01 -0.05 -0.04 7.69 7.29 1t2dA1 HIS 138 H -0.02 0.36 -0.20 -0.55 8.41 8.01 1t2dA1 HIS 138 HA -0.06 0.11 0.50 -0.75 4.63 4.42 1t2dA1 HIS 138 HB2 -0.05 0.04 0.11 -0.04 3.26 3.33 1t2dA1 HIS 138 HB3 -0.06 -0.03 0.07 -0.04 3.20 3.13 1t2dA1 HIS 138 HD2 -0.05 0.01 0.00 -0.04 6.97 6.89 1t2dA1 HIS 138 HE1 -0.03 -0.03 -0.02 -0.04 7.75 7.63 1t2dA1 SER 139 H -0.01 0.51 -0.11 -0.55 8.46 8.30 1t2dA1 SER 139 HA -0.01 0.26 0.69 -0.75 4.49 4.68 1t2dA1 SER 139 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.91 1t2dA1 SER 139 HB3 0.00 -0.10 0.11 -0.04 3.93 3.90 1t2dA1 GLY 140 H -0.09 0.35 -0.21 -0.55 8.43 7.92 1t2dA1 GLY 140 HA2 -0.11 0.01 0.27 -0.51 4.01 3.67 1t2dA1 GLY 140 HA3 -0.05 0.02 0.37 -0.51 4.01 3.85 1t2dA1 VAL 141 H 0.03 -0.03 -0.34 -0.55 8.24 7.35 1t2dA1 VAL 141 HA 0.04 0.19 0.38 -0.75 4.13 3.98 1t2dA1 VAL 141 HB 0.05 0.10 0.08 -0.04 2.12 2.31 1t2dA1 VAL 141 HG13 0.01 0.04 -0.06 -0.04 0.97 0.92 1t2dA1 VAL 141 HG23 0.10 -0.02 -0.19 -0.04 0.95 0.80 1t2dA1 PRO 142 HA 0.13 0.07 0.55 -0.51 4.44 4.67 1t2dA1 PRO 142 HB2 0.07 -0.08 0.02 -0.04 2.28 2.25 1t2dA1 PRO 142 HB3 0.06 -0.01 0.14 -0.04 2.02 2.17 1t2dA1 PRO 142 HG2 0.06 0.07 0.09 -0.04 2.03 2.21 1t2dA1 PRO 142 HG3 0.05 0.05 0.11 -0.04 2.03 2.20 1t2dA1 PRO 142 HD2 0.07 0.15 0.21 -0.04 3.68 4.07 1t2dA1 PRO 142 HD3 0.05 0.26 0.25 -0.04 3.65 4.17 1t2dA1 LYS 143 H 0.11 0.14 0.18 -0.55 8.42 8.30 1t2dA1 LYS 143 HA -0.17 0.11 0.39 -0.75 4.32 3.90 1t2dA1 LYS 143 HB2 -0.14 -0.04 0.13 -0.04 1.87 1.77 1t2dA1 LYS 143 HB3 0.01 0.03 0.15 -0.04 1.79 1.94 1t2dA1 LYS 143 HG2 0.02 -0.07 0.11 -0.04 1.46 1.49 1t2dA1 LYS 143 HG3 -0.02 0.05 -0.12 -0.04 1.46 1.33 1t2dA1 LYS 143 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1t2dA1 LYS 143 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 1t2dA1 LYS 143 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1t2dA1 LYS 143 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 1t2dA1 ASN 144 H 0.04 0.08 -0.25 -0.55 8.53 7.85 1t2dA1 ASN 144 HA 0.05 0.11 0.72 -0.75 4.76 4.88 1t2dA1 ASN 144 HB2 0.08 0.17 0.25 -0.04 2.88 3.34 1t2dA1 ASN 144 HB3 0.04 -0.06 0.11 -0.04 2.79 2.85 1t2dA1 ASN 144 HD21 0.09 -0.05 -0.05 -0.04 7.03 6.98 1t2dA1 ASN 144 HD22 0.10 0.49 0.10 -0.04 7.74 8.38 1t2dA1 LYS 145 H 0.05 0.53 -0.43 -0.55 8.42 8.01 1t2dA1 LYS 145 HA 0.29 0.12 0.86 -0.75 4.32 4.84 1t2dA1 LYS 145 HB2 0.06 0.11 0.06 -0.04 1.87 2.06 1t2dA1 LYS 145 HB3 0.07 0.15 0.19 -0.04 1.79 2.17 1t2dA1 LYS 145 HG2 0.12 -0.21 -0.28 -0.04 1.46 1.05 1t2dA1 LYS 145 HG3 0.10 0.05 -0.03 -0.04 1.46 1.54 1t2dA1 LYS 145 HD2 0.31 -0.02 -0.12 -0.04 1.69 1.82 1t2dA1 LYS 145 HD3 0.17 -0.01 -0.17 -0.04 1.68 1.63 1t2dA1 LYS 145 HE2 0.19 0.03 -0.28 -0.04 2.99 2.89 1t2dA1 LYS 145 HE3 0.25 -0.02 -0.08 -0.04 2.99 3.10 1t2dA1 ILE 146 H -0.05 0.28 -0.12 -0.55 8.25 7.81 1t2dA1 ILE 146 HA -0.38 0.32 0.89 -0.75 4.18 4.26 1t2dA1 ILE 146 HB -0.06 0.10 -0.16 -0.04 1.89 1.73 1t2dA1 ILE 146 HG12 -0.06 -0.10 -0.25 -0.04 1.49 1.04 1t2dA1 ILE 146 HG13 -0.14 0.05 -0.00 -0.04 1.21 1.08 1t2dA1 ILE 146 HG23 0.04 -0.00 -0.05 -0.04 0.93 0.87 1t2dA1 ILE 146 HD13 -0.03 -0.02 -0.14 -0.04 0.88 0.65 1t2dA1 ILE 147 H -0.26 0.62 0.37 -0.55 8.25 8.44 1t2dA1 ILE 147 HA 0.09 0.31 0.86 -0.75 4.18 4.68 1t2dA1 ILE 147 HB 0.04 -0.09 0.04 -0.04 1.89 1.84 1t2dA1 ILE 147 HG12 -0.24 0.13 -0.06 -0.04 1.49 1.28 1t2dA1 ILE 147 HG13 -0.04 -0.13 -0.21 -0.04 1.21 0.78 1t2dA1 ILE 147 HG23 0.08 0.00 -0.23 -0.04 0.93 0.74 1t2dA1 ILE 147 HD13 0.21 -0.01 -0.18 -0.04 0.88 0.85 1t2dA1 GLY 148 H 0.07 0.50 0.33 -0.55 8.43 8.78 1t2dA1 GLY 148 HA2 -0.03 0.32 1.08 -0.51 4.01 4.86 1t2dA1 GLY 148 HA3 0.00 -0.03 0.32 -0.51 4.01 3.79 1t2dA1 LEU 149 H -0.04 0.64 0.29 -0.55 8.37 8.72 1t2dA1 LEU 149 HA -0.04 0.02 0.65 -0.75 4.35 4.23 1t2dA1 LEU 149 HB2 -0.04 0.06 0.04 -0.04 1.64 1.65 1t2dA1 LEU 149 HB3 -0.07 0.07 0.19 -0.04 1.64 1.78 1t2dA1 LEU 149 HG -0.19 -0.03 -0.32 -0.04 1.64 1.05 1t2dA1 LEU 149 HD13 -0.05 -0.04 -0.06 -0.04 0.93 0.74 1t2dA1 LEU 149 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.77 1t2dA1 GLY 150 H -0.08 0.11 0.10 -0.55 8.43 8.02 1t2dA1 GLY 150 HA2 -0.50 0.10 0.29 -0.51 4.01 3.40 1t2dA1 GLY 150 HA3 -0.09 0.05 0.42 -0.51 4.01 3.88 1t2dA1 GLY 151 H -0.02 0.25 0.04 -0.55 8.43 8.16 1t2dA1 GLY 151 HA2 0.00 0.03 0.15 -0.51 4.01 3.68 1t2dA1 GLY 151 HA3 -0.01 0.14 0.28 -0.51 4.01 3.91 1t2dA1 VAL 152 H -0.03 0.23 0.00 -0.55 8.24 7.89 1t2dA1 VAL 152 HA -0.04 0.11 0.51 -0.75 4.13 3.96 1t2dA1 VAL 152 HB -0.02 -0.08 0.05 -0.04 2.12 2.02 1t2dA1 VAL 152 HG13 -0.02 0.04 -0.06 -0.04 0.97 0.90 1t2dA1 VAL 152 HG23 -0.01 0.08 0.03 -0.04 0.95 1.00 1t2dA1 LEU 153 H -0.05 0.10 -0.22 -0.55 8.37 7.64 1t2dA1 LEU 153 HA -0.03 0.11 0.44 -0.75 4.35 4.10 1t2dA1 LEU 153 HB2 -0.06 -0.02 -0.00 -0.04 1.64 1.52 1t2dA1 LEU 153 HB3 -0.09 0.12 0.09 -0.04 1.64 1.72 1t2dA1 LEU 153 HG 0.04 0.03 -0.32 -0.04 1.64 1.34 1t2dA1 LEU 153 HD13 -0.02 -0.00 -0.25 -0.04 0.93 0.61 1t2dA1 LEU 153 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.75 1t2dA1 ASP 154 H 0.01 0.55 0.01 -0.55 8.40 8.42 1t2dA1 ASP 154 HA 0.06 0.07 0.38 -0.75 4.63 4.38 1t2dA1 ASP 154 HB2 0.04 -0.01 -0.01 -0.04 2.71 2.69 1t2dA1 ASP 154 HB3 0.04 0.01 -0.08 -0.04 2.70 2.63 1t2dA1 THR 155 H -0.02 0.64 -0.16 -0.55 8.28 8.20 1t2dA1 THR 155 HA -0.02 -0.02 0.42 -0.75 4.39 4.01 1t2dA1 THR 155 HB -0.05 -0.02 -0.00 -0.04 4.32 4.20 1t2dA1 THR 155 HG23 -0.07 0.03 -0.05 -0.04 1.22 1.09 1t2dA1 SER 156 H -0.04 0.38 -0.35 -0.55 8.46 7.90 1t2dA1 SER 156 HA -0.04 0.06 0.42 -0.75 4.49 4.18 1t2dA1 SER 156 HB2 -0.06 -0.05 0.06 -0.04 3.95 3.86 1t2dA1 SER 156 HB3 -0.04 0.17 0.17 -0.04 3.93 4.18 1t2dA1 ARG 157 H -0.07 0.37 -0.36 -0.55 8.46 7.84 1t2dA1 ARG 157 HA -0.39 0.03 0.44 -0.75 4.34 3.67 1t2dA1 ARG 157 HB2 -0.04 0.19 0.19 -0.04 1.90 2.20 1t2dA1 ARG 157 HB3 -0.17 -0.02 0.04 -0.04 1.80 1.60 1t2dA1 ARG 157 HG2 -0.09 -0.04 0.00 -0.04 1.67 1.51 1t2dA1 ARG 157 HG3 -0.09 0.01 0.01 -0.04 1.67 1.56 1t2dA1 ARG 157 HD2 0.03 0.05 -0.04 -0.04 3.22 3.22 1t2dA1 ARG 157 HD3 0.06 0.03 0.04 -0.04 3.22 3.31 1t2dA1 LEU 158 H -0.04 0.38 -0.04 -0.55 8.37 8.12 1t2dA1 LEU 158 HA 0.13 0.02 0.35 -0.75 4.35 4.10 1t2dA1 LEU 158 HB2 0.05 -0.00 0.03 -0.04 1.64 1.68 1t2dA1 LEU 158 HB3 0.01 0.04 0.07 -0.04 1.64 1.73 1t2dA1 LEU 158 HG 0.10 0.05 -0.32 -0.04 1.64 1.43 1t2dA1 LEU 158 HD13 0.31 -0.01 -0.09 -0.04 0.93 1.10 1t2dA1 LEU 158 HD23 -0.00 -0.02 -0.17 -0.04 0.89 0.66 1t2dA1 LYS 159 H -0.02 0.73 -0.14 -0.55 8.42 8.44 1t2dA1 LYS 159 HA 0.01 -0.03 0.31 -0.75 4.32 3.85 1t2dA1 LYS 159 HB2 -0.00 0.03 0.10 -0.04 1.87 1.95 1t2dA1 LYS 159 HB3 0.00 0.16 0.01 -0.04 1.79 1.93 1t2dA1 LYS 159 HG2 -0.00 0.02 -0.33 -0.04 1.46 1.10 1t2dA1 LYS 159 HG3 -0.01 -0.10 -0.05 -0.04 1.46 1.26 1t2dA1 LYS 159 HD2 -0.03 -0.06 -0.25 -0.04 1.69 1.31 1t2dA1 LYS 159 HD3 -0.01 0.11 0.02 -0.04 1.68 1.76 1t2dA1 LYS 159 HE2 -0.04 -0.01 0.15 -0.04 2.99 3.05 1t2dA1 LYS 159 HE3 -0.06 -0.06 0.03 -0.04 2.99 2.85 1t2dA1 TYR 160 H -0.00 0.52 -0.27 -0.55 8.29 7.99 1t2dA1 TYR 160 HA -0.06 -0.00 0.38 -0.75 4.56 4.13 1t2dA1 TYR 160 HB2 -0.14 0.10 0.15 -0.04 3.06 3.13 1t2dA1 TYR 160 HB3 -0.35 0.04 0.17 -0.04 2.98 2.80 1t2dA1 TYR 160 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.04 1t2dA1 TYR 160 HE2 0.03 -0.00 -0.02 -0.04 6.85 6.82 1t2dA1 TYR 161 H -0.18 0.63 -0.05 -0.55 8.29 8.14 1t2dA1 TYR 161 HA -0.08 0.01 0.34 -0.75 4.56 4.07 1t2dA1 TYR 161 HB2 0.05 0.06 0.11 -0.04 3.06 3.23 1t2dA1 TYR 161 HB3 0.02 -0.06 0.03 -0.04 2.98 2.92 1t2dA1 TYR 161 HD2 0.11 -0.02 -0.07 -0.04 7.15 7.13 1t2dA1 TYR 161 HE2 0.10 -0.03 -0.15 -0.04 6.85 6.73 1t2dA1 ILE 162 H 0.06 0.56 -0.20 -0.55 8.25 8.13 1t2dA1 ILE 162 HA 0.01 -0.02 0.46 -0.75 4.18 3.87 1t2dA1 ILE 162 HB -0.00 0.16 0.10 -0.04 1.89 2.11 1t2dA1 ILE 162 HG12 0.04 -0.09 -0.03 -0.04 1.49 1.38 1t2dA1 ILE 162 HG13 0.11 0.08 0.02 -0.04 1.21 1.39 1t2dA1 ILE 162 HG23 -0.07 -0.02 -0.16 -0.04 0.93 0.64 1t2dA1 ILE 162 HD13 0.11 -0.03 -0.11 -0.04 0.88 0.81 1t2dA1 SER 163 H -0.09 0.60 -0.15 -0.55 8.46 8.27 1t2dA1 SER 163 HA -0.10 -0.07 0.30 -0.75 4.49 3.87 1t2dA1 SER 163 HB2 -0.09 0.13 -0.15 -0.04 3.95 3.80 1t2dA1 SER 163 HB3 -0.08 0.13 0.12 -0.04 3.93 4.06 1t2dA1 GLN 164 H -0.22 0.43 -0.29 -0.55 8.47 7.85 1t2dA1 GLN 164 HA -0.15 0.03 0.42 -0.75 4.36 3.91 1t2dA1 GLN 164 HB2 -0.10 0.13 0.14 -0.04 2.15 2.28 1t2dA1 GLN 164 HB3 -0.08 -0.05 0.01 -0.04 2.02 1.86 1t2dA1 GLN 164 HG2 -0.35 -0.04 0.02 -0.04 2.40 1.98 1t2dA1 GLN 164 HG3 -0.79 0.22 0.03 -0.04 2.39 1.81 1t2dA1 GLN 164 HE21 0.15 -0.04 -0.02 -0.04 6.97 7.02 1t2dA1 GLN 164 HE22 0.04 0.01 -0.01 -0.04 7.69 7.69 1t2dA1 LYS 165 H -0.05 0.34 -0.14 -0.55 8.42 8.00 1t2dA1 LYS 165 HA -0.02 0.04 0.52 -0.75 4.32 4.10 1t2dA1 LYS 165 HB2 -0.02 -0.07 0.11 -0.04 1.87 1.85 1t2dA1 LYS 165 HB3 -0.03 0.09 0.17 -0.04 1.79 1.99 1t2dA1 LYS 165 HG2 -0.01 -0.17 0.03 -0.04 1.46 1.26 1t2dA1 LYS 165 HG3 -0.00 0.14 -0.22 -0.04 1.46 1.33 1t2dA1 LYS 165 HD2 -0.01 0.04 0.15 -0.04 1.69 1.83 1t2dA1 LYS 165 HD3 -0.01 -0.11 0.05 -0.04 1.68 1.57 1t2dA1 LYS 165 HE2 0.00 -0.08 0.08 -0.04 2.99 2.96 1t2dA1 LYS 165 HE3 0.01 0.15 0.09 -0.04 2.99 3.19 1t2dA1 LEU 166 H -0.06 0.41 -0.15 -0.55 8.37 8.03 1t2dA1 LEU 166 HA 0.01 0.15 0.45 -0.75 4.35 4.20 1t2dA1 LEU 166 HB2 -0.11 0.01 -0.03 -0.04 1.64 1.47 1t2dA1 LEU 166 HB3 -0.08 -0.04 -0.00 -0.04 1.64 1.47 1t2dA1 LEU 166 HG -0.08 0.05 -0.07 -0.04 1.64 1.50 1t2dA1 LEU 166 HD13 -0.44 -0.04 -0.12 -0.04 0.93 0.29 1t2dA1 LEU 166 HD23 0.07 0.01 -0.23 -0.04 0.89 0.70 1t2dA1 ASN 167 H -0.04 0.27 -0.43 -0.55 8.53 7.78 1t2dA1 ASN 167 HA -0.03 0.04 0.30 -0.75 4.76 4.32 1t2dA1 ASN 167 HB2 -0.00 0.05 -0.18 -0.04 2.88 2.70 1t2dA1 ASN 167 HB3 0.01 0.06 0.15 -0.04 2.79 2.97 1t2dA1 ASN 167 HD21 0.01 -0.06 0.02 -0.04 7.03 6.95 1t2dA1 ASN 167 HD22 0.01 0.00 0.05 -0.04 7.74 7.76 1t2dA1 VAL 168 H -0.05 0.32 -0.05 -0.55 8.24 7.92 1t2dA1 VAL 168 HA -0.00 0.17 0.75 -0.75 4.13 4.29 1t2dA1 VAL 168 HB -0.02 -0.10 0.03 -0.04 2.12 2.00 1t2dA1 VAL 168 HG13 -0.00 0.05 -0.25 -0.04 0.97 0.73 1t2dA1 VAL 168 HG23 -0.08 0.00 -0.25 -0.04 0.95 0.58 1t2dA1 CYS 169 H 0.00 0.12 0.08 -0.55 8.50 8.15 1t2dA1 CYS 169 HA 0.01 0.14 0.43 -0.75 4.58 4.41 1t2dA1 CYS 169 HB2 0.01 0.07 0.14 -0.04 2.97 3.14 1t2dA1 CYS 169 HB3 0.01 -0.10 0.09 -0.04 2.97 2.92 1t2dA1 PRO 170 HA -0.00 0.11 0.39 -0.51 4.44 4.43 1t2dA1 PRO 170 HB2 0.10 -0.02 0.08 -0.04 2.28 2.41 1t2dA1 PRO 170 HB3 0.23 0.02 0.06 -0.04 2.02 2.29 1t2dA1 PRO 170 HG2 0.23 0.02 0.08 -0.04 2.03 2.32 1t2dA1 PRO 170 HG3 0.06 0.10 0.09 -0.04 2.03 2.25 1t2dA1 PRO 170 HD2 0.05 0.05 0.21 -0.04 3.68 3.95 1t2dA1 PRO 170 HD3 0.03 0.25 0.23 -0.04 3.65 4.11 1t2dA1 ARG 171 H 0.02 0.09 -0.22 -0.55 8.46 7.80 1t2dA1 ARG 171 HA 0.01 0.18 0.36 -0.75 4.34 4.14 1t2dA1 ARG 171 HB2 0.01 -0.04 0.05 -0.04 1.90 1.89 1t2dA1 ARG 171 HB3 0.01 0.01 -0.03 -0.04 1.80 1.75 1t2dA1 ARG 171 HG2 0.00 0.04 0.13 -0.04 1.67 1.80 1t2dA1 ARG 171 HG3 0.00 -0.01 0.04 -0.04 1.67 1.66 1t2dA1 ARG 171 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1t2dA1 ARG 171 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 1t2dA1 ASP 172 H 0.00 0.33 -0.43 -0.55 8.40 7.75 1t2dA1 ASP 172 HA 0.01 0.11 0.69 -0.75 4.63 4.68 1t2dA1 ASP 172 HB2 -0.01 0.19 0.08 -0.04 2.71 2.93 1t2dA1 ASP 172 HB3 -0.00 -0.17 0.14 -0.04 2.70 2.62 1t2dA1 VAL 173 H -0.02 0.50 -0.23 -0.55 8.24 7.95 1t2dA1 VAL 173 HA -0.04 0.15 1.02 -0.75 4.13 4.51 1t2dA1 VAL 173 HB -0.02 0.08 0.18 -0.04 2.12 2.32 1t2dA1 VAL 173 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.83 1t2dA1 VAL 173 HG23 -0.08 -0.02 -0.06 -0.04 0.95 0.75 1t2dA1 ASN 174 H 0.01 0.56 0.30 -0.55 8.53 8.86 1t2dA1 ASN 174 HA 0.00 0.18 0.87 -0.75 4.76 5.06 1t2dA1 ASN 174 HB2 0.03 0.01 -0.09 -0.04 2.88 2.80 1t2dA1 ASN 174 HB3 0.08 -0.06 0.00 -0.04 2.79 2.77 1t2dA1 ASN 174 HD21 0.04 0.00 -0.00 -0.04 7.03 7.02 1t2dA1 ASN 174 HD22 0.05 -0.02 -0.04 -0.04 7.74 7.68 1t2dA1 ALA 175 H -0.05 0.32 0.21 -0.55 8.40 8.34 1t2dA1 ALA 175 HA 0.15 0.29 0.65 -0.75 4.34 4.67 1t2dA1 ALA 175 HB3 0.04 0.01 -0.17 -0.04 1.41 1.25 1t2dA1 HIS 176 H 0.19 0.24 0.09 -0.55 8.41 8.38 1t2dA1 HIS 176 HA -0.01 0.15 0.90 -0.75 4.63 4.92 1t2dA1 HIS 176 HB2 -0.05 -0.03 0.11 -0.04 3.26 3.24 1t2dA1 HIS 176 HB3 -0.11 -0.02 -0.06 -0.04 3.20 2.97 1t2dA1 HIS 176 HD2 0.12 0.17 -0.20 -0.04 6.97 7.02 1t2dA1 HIS 176 HE1 0.01 0.01 -0.07 -0.04 7.75 7.66 1t2dA1 ILE 177 H -0.02 0.26 0.11 -0.55 8.25 8.06 1t2dA1 ILE 177 HA -0.03 0.45 0.87 -0.75 4.18 4.71 1t2dA1 ILE 177 HB -0.02 -0.07 0.01 -0.04 1.89 1.76 1t2dA1 ILE 177 HG12 -0.09 0.02 -0.12 -0.04 1.49 1.26 1t2dA1 ILE 177 HG13 -0.04 -0.07 -0.56 -0.04 1.21 0.50 1t2dA1 ILE 177 HG23 -0.03 -0.00 -0.28 -0.04 0.93 0.58 1t2dA1 ILE 177 HD13 -0.03 -0.01 -0.35 -0.04 0.88 0.45 1t2dA1 VAL 178 H -0.04 0.46 0.29 -0.55 8.24 8.40 1t2dA1 VAL 178 HA -0.01 0.12 0.74 -0.75 4.13 4.23 1t2dA1 VAL 178 HB 0.10 0.22 0.19 -0.04 2.12 2.59 1t2dA1 VAL 178 HG13 0.04 -0.03 -0.29 -0.04 0.97 0.65 1t2dA1 VAL 178 HG23 0.05 0.01 -0.06 -0.04 0.95 0.91 1t2dA1 GLY 179 H -0.15 0.66 0.24 -0.55 8.43 8.63 1t2dA1 GLY 179 HA2 -1.30 0.10 0.43 -0.51 4.01 2.73 1t2dA1 GLY 179 HA3 -0.63 0.16 0.60 -0.51 4.01 3.63 1t2dA1 ALA 180 H -0.18 0.47 0.14 -0.55 8.40 8.28 1t2dA1 ALA 180 HA -0.07 0.07 0.60 -0.75 4.34 4.18 1t2dA1 ALA 180 HB3 -0.12 0.04 -0.17 -0.04 1.41 1.11 1t2dA1 HIS 181 H 0.07 0.15 0.04 -0.55 8.41 8.13 1t2dA1 HIS 181 HA -0.03 0.17 0.79 -0.75 4.63 4.81 1t2dA1 HIS 181 HB2 -0.01 -0.05 0.11 -0.04 3.26 3.28 1t2dA1 HIS 181 HB3 -0.01 -0.06 0.26 -0.04 3.20 3.34 1t2dA1 HIS 181 HD2 0.03 -0.08 0.09 -0.04 6.97 6.97 1t2dA1 HIS 181 HE1 0.05 0.02 -0.04 -0.04 7.75 7.74 1t2dA1 GLY 182 H -0.15 0.48 0.13 -0.55 8.43 8.34 1t2dA1 GLY 182 HA2 -0.23 0.09 0.41 -0.51 4.01 3.77 1t2dA1 GLY 182 HA3 -0.14 0.02 0.35 -0.51 4.01 3.73 1t2dA1 ASN 183 H -0.10 0.14 0.17 -0.55 8.53 8.19 1t2dA1 ASN 183 HA -0.04 0.16 0.31 -0.75 4.76 4.43 1t2dA1 ASN 183 HB2 -0.06 -0.02 0.13 -0.04 2.88 2.88 1t2dA1 ASN 183 HB3 -0.03 0.09 0.12 -0.04 2.79 2.93 1t2dA1 ASN 183 HD21 -0.05 0.07 0.08 -0.04 7.03 7.09 1t2dA1 ASN 183 HD22 -0.06 0.02 0.07 -0.04 7.74 7.73 1t2dA1 LYS 184 H -0.08 -0.05 -0.40 -0.55 8.42 7.33 1t2dA1 LYS 184 HA -0.05 0.27 0.82 -0.75 4.32 4.61 1t2dA1 LYS 184 HB2 -0.08 -0.07 -0.00 -0.04 1.87 1.68 1t2dA1 LYS 184 HB3 -0.07 0.02 0.02 -0.04 1.79 1.72 1t2dA1 LYS 184 HG2 -0.05 -0.10 -0.19 -0.04 1.46 1.08 1t2dA1 LYS 184 HG3 -0.05 0.06 -0.07 -0.04 1.46 1.36 1t2dA1 LYS 184 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1t2dA1 LYS 184 HD3 -0.02 0.09 -0.03 -0.04 1.68 1.67 1t2dA1 LYS 184 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.87 1t2dA1 LYS 184 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.91 1t2dA1 MET 185 H -0.07 0.44 -0.16 -0.55 8.47 8.12 1t2dA1 MET 185 HA -0.09 0.05 0.59 -0.75 4.52 4.31 1t2dA1 MET 185 HB2 -0.04 -0.08 0.04 -0.04 2.15 2.03 1t2dA1 MET 185 HB3 -0.05 -0.12 0.29 -0.04 2.03 2.11 1t2dA1 MET 185 HG2 -0.04 0.11 0.09 -0.04 2.63 2.74 1t2dA1 MET 185 HG3 -0.05 -0.05 -0.17 -0.04 2.56 2.26 1t2dA1 MET 185 HE3 -0.05 -0.02 0.05 -0.04 2.10 2.04 1t2dA1 VAL 186 H -0.09 0.46 0.34 -0.55 8.24 8.40 1t2dA1 VAL 186 HA -0.06 0.18 0.68 -0.75 4.13 4.18 1t2dA1 VAL 186 HB -0.04 -0.14 0.15 -0.04 2.12 2.05 1t2dA1 VAL 186 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 1t2dA1 VAL 186 HG23 -0.08 0.02 -0.15 -0.04 0.95 0.69 1t2dA1 LEU 187 H -0.13 0.28 0.15 -0.55 8.37 8.11 1t2dA1 LEU 187 HA -0.18 0.15 0.75 -0.75 4.35 4.31 1t2dA1 LEU 187 HB2 -0.50 0.03 0.17 -0.04 1.64 1.29 1t2dA1 LEU 187 HB3 -1.14 -0.01 -0.03 -0.04 1.64 0.42 1t2dA1 LEU 187 HG -0.25 0.00 -0.09 -0.04 1.64 1.26 1t2dA1 LEU 187 HD13 -0.11 -0.00 -0.27 -0.04 0.93 0.51 1t2dA1 LEU 187 HD23 -0.33 0.01 0.01 -0.04 0.89 0.54 1t2dA1 LEU 188 H -0.03 0.62 0.24 -0.55 8.37 8.65 1t2dA1 LEU 188 HA 0.08 0.06 0.51 -0.75 4.35 4.24 1t2dA1 LEU 188 HB2 0.12 0.12 0.22 -0.04 1.64 2.06 1t2dA1 LEU 188 HB3 0.32 -0.11 0.05 -0.04 1.64 1.86 1t2dA1 LEU 188 HG 0.01 0.10 -0.16 -0.04 1.64 1.55 1t2dA1 LEU 188 HD13 -0.20 -0.00 -0.08 -0.04 0.93 0.60 1t2dA1 LEU 188 HD23 0.09 -0.00 -0.08 -0.04 0.89 0.86 1t2dA1 LYS 189 H 0.16 0.31 0.22 -0.55 8.42 8.55 1t2dA1 LYS 189 HA 0.36 0.10 0.31 -0.75 4.32 4.33 1t2dA1 LYS 189 HB2 0.46 0.08 0.12 -0.04 1.87 2.49 1t2dA1 LYS 189 HB3 0.19 -0.05 0.13 -0.04 1.79 2.02 1t2dA1 LYS 189 HG2 0.12 -0.00 -0.16 -0.04 1.46 1.38 1t2dA1 LYS 189 HG3 0.19 0.01 0.02 -0.04 1.46 1.65 1t2dA1 LYS 189 HD2 0.08 0.02 -0.01 -0.04 1.69 1.74 1t2dA1 LYS 189 HD3 0.11 -0.00 -0.00 -0.04 1.68 1.75 1t2dA1 LYS 189 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.95 1t2dA1 LYS 189 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1t2dA1 ARG 190 H 0.15 0.03 -0.21 -0.55 8.46 7.87 1t2dA1 ARG 190 HA 0.02 0.08 0.39 -0.75 4.34 4.07 1t2dA1 ARG 190 HB2 0.03 -0.04 0.09 -0.04 1.90 1.93 1t2dA1 ARG 190 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.72 1t2dA1 ARG 190 HG2 -0.40 0.05 -0.10 -0.04 1.67 1.18 1t2dA1 ARG 190 HG3 -0.11 0.02 0.10 -0.04 1.67 1.64 1t2dA1 ARG 190 HD2 -0.10 0.06 0.01 -0.04 3.22 3.14 1t2dA1 ARG 190 HD3 -0.03 -0.03 0.03 -0.04 3.22 3.15 1t2dA1 TYR 191 H 0.27 0.37 -0.45 -0.55 8.29 7.93 1t2dA1 TYR 191 HA 0.05 0.19 0.62 -0.75 4.56 4.66 1t2dA1 TYR 191 HB2 0.07 0.04 0.11 -0.04 3.06 3.25 1t2dA1 TYR 191 HB3 0.07 -0.01 0.13 -0.04 2.98 3.13 1t2dA1 TYR 191 HD2 -0.09 -0.02 -0.07 -0.04 7.15 6.93 1t2dA1 TYR 191 HE2 -0.05 -0.02 -0.09 -0.04 6.85 6.65 1t2dA1 ILE 192 H 0.13 0.30 -0.29 -0.55 8.25 7.84 1t2dA1 ILE 192 HA 0.14 0.35 1.08 -0.75 4.18 4.99 1t2dA1 ILE 192 HB 0.12 -0.05 0.15 -0.04 1.89 2.06 1t2dA1 ILE 192 HG12 0.15 -0.03 -0.05 -0.04 1.49 1.52 1t2dA1 ILE 192 HG13 0.19 0.03 -0.06 -0.04 1.21 1.33 1t2dA1 ILE 192 HG23 0.07 0.02 -0.07 -0.04 0.93 0.90 1t2dA1 ILE 192 HD13 0.31 -0.02 -0.08 -0.04 0.88 1.05 1t2dA1 THR 193 H 0.07 0.65 0.33 -0.55 8.28 8.79 1t2dA1 THR 193 HA 0.05 0.18 0.82 -0.75 4.39 4.69 1t2dA1 THR 193 HB 0.06 -0.10 -0.28 -0.04 4.32 3.96 1t2dA1 THR 193 HG23 0.07 -0.00 -0.46 -0.04 1.22 0.78 1t2dA1 VAL 194 H 0.03 0.67 0.16 -0.55 8.24 8.55 1t2dA1 VAL 194 HA -0.09 0.24 0.90 -0.75 4.13 4.43 1t2dA1 VAL 194 HB -0.59 -0.00 0.06 -0.04 2.12 1.55 1t2dA1 VAL 194 HG13 -0.39 0.02 -0.17 -0.04 0.97 0.39 1t2dA1 VAL 194 HG23 -0.39 -0.01 -0.23 -0.04 0.95 0.28 1t2dA1 GLY 195 H -0.01 0.72 0.21 -0.55 8.43 8.80 1t2dA1 GLY 195 HA2 0.03 0.05 0.37 -0.51 4.01 3.95 1t2dA1 GLY 195 HA3 0.06 0.06 0.52 -0.51 4.01 4.13 1t2dA1 GLY 196 H 0.04 0.10 -0.38 -0.55 8.43 7.64 1t2dA1 GLY 196 HA2 0.05 -0.02 0.18 -0.51 4.01 3.71 1t2dA1 GLY 196 HA3 0.05 0.13 0.38 -0.51 4.01 4.05 1t2dA1 ILE 197 H 0.10 0.39 -0.48 -0.55 8.25 7.70 1t2dA1 ILE 197 HA 0.08 0.15 0.61 -0.75 4.18 4.27 1t2dA1 ILE 197 HB 0.35 0.08 0.08 -0.04 1.89 2.35 1t2dA1 ILE 197 HG12 0.08 -0.03 -0.05 -0.04 1.49 1.44 1t2dA1 ILE 197 HG13 0.11 0.13 -0.18 -0.04 1.21 1.23 1t2dA1 ILE 197 HG23 0.11 0.01 -0.05 -0.04 0.93 0.96 1t2dA1 ILE 197 HD13 0.15 -0.01 -0.00 -0.04 0.88 0.98 1t2dA1 PRO 198 HA 0.07 0.20 0.54 -0.51 4.44 4.74 1t2dA1 PRO 198 HB2 0.06 -0.15 0.11 -0.04 2.28 2.26 1t2dA1 PRO 198 HB3 0.03 0.06 0.16 -0.04 2.02 2.23 1t2dA1 PRO 198 HG2 0.02 0.04 0.12 -0.04 2.03 2.16 1t2dA1 PRO 198 HG3 0.02 0.11 0.12 -0.04 2.03 2.23 1t2dA1 PRO 198 HD2 0.05 0.07 0.22 -0.04 3.68 3.98 1t2dA1 PRO 198 HD3 0.05 0.25 0.27 -0.04 3.65 4.18 1t2dA1 LEU 199 H 0.08 0.68 0.34 -0.55 8.37 8.92 1t2dA1 LEU 199 HA 0.14 0.08 0.37 -0.75 4.35 4.19 1t2dA1 LEU 199 HB2 0.04 0.07 -0.09 -0.04 1.64 1.62 1t2dA1 LEU 199 HB3 0.07 0.02 0.08 -0.04 1.64 1.78 1t2dA1 LEU 199 HG 0.06 -0.09 -0.17 -0.04 1.64 1.40 1t2dA1 LEU 199 HD13 -0.07 0.01 -0.07 -0.04 0.93 0.76 1t2dA1 LEU 199 HD23 0.05 0.00 -0.07 -0.04 0.89 0.83 1t2dA1 GLN 200 H 0.08 0.14 -0.26 -0.55 8.47 7.88 1t2dA1 GLN 200 HA 0.06 0.02 0.33 -0.75 4.36 4.02 1t2dA1 GLN 200 HB2 0.04 0.01 0.08 -0.04 2.15 2.24 1t2dA1 GLN 200 HB3 0.04 0.05 0.01 -0.04 2.02 2.07 1t2dA1 GLN 200 HG2 0.02 0.03 -0.01 -0.04 2.40 2.40 1t2dA1 GLN 200 HG3 0.02 0.02 -0.09 -0.04 2.39 2.30 1t2dA1 GLN 200 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1t2dA1 GLN 200 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 1t2dA1 GLU 201 H 0.10 0.44 -0.35 -0.55 8.60 8.25 1t2dA1 GLU 201 HA -0.02 0.04 0.50 -0.75 4.29 4.05 1t2dA1 GLU 201 HB2 -0.03 0.13 0.04 -0.04 2.09 2.19 1t2dA1 GLU 201 HB3 -0.14 0.01 0.01 -0.04 1.99 1.83 1t2dA1 GLU 201 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.26 1t2dA1 GLU 201 HG3 0.04 0.03 0.07 -0.04 2.34 2.44 1t2dA1 PHE 202 H 0.37 0.31 -0.16 -0.55 8.34 8.31 1t2dA1 PHE 202 HA 0.00 0.09 0.48 -0.75 4.62 4.43 1t2dA1 PHE 202 HB2 0.01 0.12 0.10 -0.04 3.15 3.34 1t2dA1 PHE 202 HB3 0.00 -0.04 -0.05 -0.04 3.06 2.93 1t2dA1 PHE 202 HD2 0.01 0.04 -0.02 -0.04 7.28 7.26 1t2dA1 PHE 202 HE2 0.01 0.06 -0.06 -0.04 7.38 7.34 1t2dA1 PHE 202 HZ 0.01 0.04 -0.08 -0.04 7.32 7.25 1t2dA1 ILE 203 H 0.13 0.39 -0.13 -0.55 8.25 8.09 1t2dA1 ILE 203 HA 0.05 0.36 0.65 -0.75 4.18 4.49 1t2dA1 ILE 203 HB 0.04 0.06 0.15 -0.04 1.89 2.10 1t2dA1 ILE 203 HG12 0.03 0.06 -0.17 -0.04 1.49 1.36 1t2dA1 ILE 203 HG13 0.08 0.12 -0.09 -0.04 1.21 1.27 1t2dA1 ILE 203 HG23 0.01 -0.03 -0.03 -0.04 0.93 0.84 1t2dA1 ILE 203 HD13 0.02 -0.05 -0.14 -0.04 0.88 0.68 1t2dA1 ASN 204 H 0.02 0.65 -0.05 -0.55 8.53 8.60 1t2dA1 ASN 204 HA 0.00 -0.02 0.43 -0.75 4.76 4.42 1t2dA1 ASN 204 HB2 -0.02 0.15 0.20 -0.04 2.88 3.16 1t2dA1 ASN 204 HB3 -0.02 -0.03 0.04 -0.04 2.79 2.75 1t2dA1 ASN 204 HD21 0.00 -0.08 -0.05 -0.04 7.03 6.86 1t2dA1 ASN 204 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.68 1t2dA1 ASN 205 H -0.02 0.34 -0.37 -0.55 8.53 7.92 1t2dA1 ASN 205 HA -0.03 0.09 0.54 -0.75 4.76 4.60 1t2dA1 ASN 205 HB2 -0.09 0.02 0.13 -0.04 2.88 2.90 1t2dA1 ASN 205 HB3 -0.06 -0.02 0.12 -0.04 2.79 2.79 1t2dA1 ASN 205 HD21 -0.17 -0.06 -0.03 -0.04 7.03 6.73 1t2dA1 ASN 205 HD22 -0.29 -0.03 -0.06 -0.04 7.74 7.31 1t2dA1 LYS 206 H 0.01 0.42 -0.62 -0.55 8.42 7.68 1t2dA1 LYS 206 HA 0.01 -0.01 0.24 -0.75 4.32 3.80 1t2dA1 LYS 206 HB2 0.00 0.17 -0.05 -0.04 1.87 1.95 1t2dA1 LYS 206 HB3 0.00 -0.10 0.14 -0.04 1.79 1.80 1t2dA1 LYS 206 HG2 0.00 -0.03 0.00 -0.04 1.46 1.39 1t2dA1 LYS 206 HG3 -0.00 0.12 -0.24 -0.04 1.46 1.30 1t2dA1 LYS 206 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.62 1t2dA1 LYS 206 HD3 -0.00 -0.06 0.00 -0.04 1.68 1.58 1t2dA1 LYS 206 HE2 -0.00 0.07 0.01 -0.04 2.99 3.03 1t2dA1 LYS 206 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 1t2dA1 LEU 207 H 0.05 0.46 -0.16 -0.55 8.37 8.17 1t2dA1 LEU 207 HA 0.05 0.15 0.69 -0.75 4.35 4.49 1t2dA1 LEU 207 HB2 0.21 -0.03 0.02 -0.04 1.64 1.80 1t2dA1 LEU 207 HB3 0.15 0.01 0.02 -0.04 1.64 1.78 1t2dA1 LEU 207 HG 0.02 0.05 -0.18 -0.04 1.64 1.49 1t2dA1 LEU 207 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 1t2dA1 LEU 207 HD23 0.03 0.01 -0.04 -0.04 0.89 0.86 1t2dA1 ILE 208 H 0.07 0.32 -0.07 -0.55 8.25 8.02 1t2dA1 ILE 208 HA 0.01 0.09 0.30 -0.75 4.18 3.83 1t2dA1 ILE 208 HB 0.02 0.19 -0.10 -0.04 1.89 1.96 1t2dA1 ILE 208 HG12 -0.02 0.01 -0.18 -0.04 1.49 1.26 1t2dA1 ILE 208 HG13 -0.01 -0.03 0.03 -0.04 1.21 1.15 1t2dA1 ILE 208 HG23 0.05 -0.03 -0.23 -0.04 0.93 0.68 1t2dA1 ILE 208 HD13 -0.02 0.00 -0.09 -0.04 0.88 0.73 1t2dA1 SER 209 H -0.01 0.11 0.08 -0.55 8.46 8.09 1t2dA1 SER 209 HA -0.00 0.30 0.76 -0.75 4.49 4.80 1t2dA1 SER 209 HB2 -0.01 0.01 0.16 -0.04 3.95 4.06 1t2dA1 SER 209 HB3 -0.01 0.19 0.04 -0.04 3.93 4.11 1t2dA1 ASP 210 H -0.02 0.25 0.18 -0.55 8.40 8.27 1t2dA1 ASP 210 HA -0.07 0.11 0.50 -0.75 4.63 4.42 1t2dA1 ASP 210 HB2 -0.02 0.01 0.14 -0.04 2.71 2.79 1t2dA1 ASP 210 HB3 -0.04 0.03 0.04 -0.04 2.70 2.70 1t2dA1 ALA 211 H -0.03 0.12 -0.10 -0.55 8.40 7.84 1t2dA1 ALA 211 HA -0.05 0.11 0.45 -0.75 4.34 4.10 1t2dA1 ALA 211 HB3 -0.02 0.04 0.05 -0.04 1.41 1.44 1t2dA1 GLU 212 H -0.04 0.03 -0.24 -0.55 8.60 7.80 1t2dA1 GLU 212 HA -0.04 0.10 0.47 -0.75 4.29 4.06 1t2dA1 GLU 212 HB2 -0.04 -0.00 0.13 -0.04 2.09 2.14 1t2dA1 GLU 212 HB3 -0.03 0.09 -0.03 -0.04 1.99 1.97 1t2dA1 GLU 212 HG2 -0.02 0.07 0.04 -0.04 2.34 2.38 1t2dA1 GLU 212 HG3 -0.02 -0.08 0.04 -0.04 2.34 2.24 1t2dA1 LEU 213 H -0.11 0.46 -0.26 -0.55 8.37 7.91 1t2dA1 LEU 213 HA -0.17 0.06 0.41 -0.75 4.35 3.89 1t2dA1 LEU 213 HB2 -0.15 0.08 0.03 -0.04 1.64 1.55 1t2dA1 LEU 213 HB3 -0.30 0.08 0.11 -0.04 1.64 1.49 1t2dA1 LEU 213 HG -1.28 -0.05 -0.12 -0.04 1.64 0.14 1t2dA1 LEU 213 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 1t2dA1 LEU 213 HD23 -0.10 -0.00 -0.05 -0.04 0.89 0.69 1t2dA1 GLU 214 H -0.20 0.50 -0.13 -0.55 8.60 8.23 1t2dA1 GLU 214 HA -0.24 -0.00 0.45 -0.75 4.29 3.74 1t2dA1 GLU 214 HB2 -0.09 0.03 0.15 -0.04 2.09 2.14 1t2dA1 GLU 214 HB3 -0.06 0.14 0.16 -0.04 1.99 2.19 1t2dA1 GLU 214 HG2 0.00 0.00 -0.12 -0.04 2.34 2.18 1t2dA1 GLU 214 HG3 0.02 -0.04 0.07 -0.04 2.34 2.35 1t2dA1 ALA 215 H -0.07 0.46 -0.23 -0.55 8.40 8.02 1t2dA1 ALA 215 HA -0.00 0.01 0.45 -0.75 4.34 4.05 1t2dA1 ALA 215 HB3 -0.03 0.04 0.10 -0.04 1.41 1.47 1t2dA1 ILE 216 H -0.04 0.52 -0.15 -0.55 8.25 8.03 1t2dA1 ILE 216 HA 0.01 0.02 0.46 -0.75 4.18 3.91 1t2dA1 ILE 216 HB 0.02 0.08 0.16 -0.04 1.89 2.11 1t2dA1 ILE 216 HG12 0.03 -0.03 -0.04 -0.04 1.49 1.41 1t2dA1 ILE 216 HG13 -0.02 0.04 0.01 -0.04 1.21 1.20 1t2dA1 ILE 216 HG23 0.28 -0.02 -0.15 -0.04 0.93 1.01 1t2dA1 ILE 216 HD13 0.02 -0.01 -0.17 -0.04 0.88 0.67 1t2dA1 PHE 217 H 0.12 0.62 -0.16 -0.55 8.34 8.36 1t2dA1 PHE 217 HA 0.07 -0.02 0.43 -0.75 4.62 4.35 1t2dA1 PHE 217 HB2 0.03 0.17 0.22 -0.04 3.15 3.53 1t2dA1 PHE 217 HB3 0.04 -0.05 0.00 -0.04 3.06 3.02 1t2dA1 PHE 217 HD2 0.05 -0.02 -0.05 -0.04 7.28 7.22 1t2dA1 PHE 217 HE2 0.05 -0.02 -0.06 -0.04 7.38 7.31 1t2dA1 PHE 217 HZ 0.06 -0.07 -0.09 -0.04 7.32 7.17 1t2dA1 ASP 218 H 0.15 0.58 -0.06 -0.55 8.40 8.53 1t2dA1 ASP 218 HA 0.09 -0.00 0.44 -0.75 4.63 4.41 1t2dA1 ASP 218 HB2 0.05 0.13 0.18 -0.04 2.71 3.03 1t2dA1 ASP 218 HB3 0.04 -0.04 0.01 -0.04 2.70 2.68 1t2dA1 ARG 219 H 0.05 0.60 -0.20 -0.55 8.46 8.35 1t2dA1 ARG 219 HA 0.01 0.00 0.35 -0.75 4.34 3.95 1t2dA1 ARG 219 HB2 -0.11 0.08 0.09 -0.04 1.90 1.92 1t2dA1 ARG 219 HB3 -0.13 0.08 0.09 -0.04 1.80 1.80 1t2dA1 ARG 219 HG2 -0.25 -0.04 -0.19 -0.04 1.67 1.16 1t2dA1 ARG 219 HG3 -0.12 -0.04 0.01 -0.04 1.67 1.48 1t2dA1 ARG 219 HD2 -0.30 0.01 -0.04 -0.04 3.22 2.86 1t2dA1 ARG 219 HD3 -1.05 0.00 -0.05 -0.04 3.22 2.09 1t2dA1 THR 220 H 0.19 0.60 -0.22 -0.55 8.28 8.31 1t2dA1 THR 220 HA 0.32 -0.03 0.40 -0.75 4.39 4.33 1t2dA1 THR 220 HB 0.15 0.16 0.19 -0.04 4.32 4.78 1t2dA1 THR 220 HG23 0.07 -0.05 -0.09 -0.04 1.22 1.11 1t2dA1 VAL 221 H 0.10 0.60 -0.07 -0.55 8.24 8.32 1t2dA1 VAL 221 HA 0.04 -0.04 0.37 -0.75 4.13 3.74 1t2dA1 VAL 221 HB 0.05 0.11 0.18 -0.04 2.12 2.42 1t2dA1 VAL 221 HG13 0.02 -0.01 -0.00 -0.04 0.97 0.93 1t2dA1 VAL 221 HG23 0.02 0.04 0.05 -0.04 0.95 1.02 1t2dA1 ASN 222 H 0.08 0.56 -0.28 -0.55 8.53 8.34 1t2dA1 ASN 222 HA 0.09 0.03 0.59 -0.75 4.76 4.73 1t2dA1 ASN 222 HB2 0.05 0.17 0.10 -0.04 2.88 3.16 1t2dA1 ASN 222 HB3 0.06 -0.09 0.16 -0.04 2.79 2.88 1t2dA1 ASN 222 HD21 0.05 0.00 -0.02 -0.04 7.03 7.02 1t2dA1 ASN 222 HD22 0.09 -0.06 0.01 -0.04 7.74 7.74 1t2dA1 THR 223 H 0.11 0.45 -0.47 -0.55 8.28 7.82 1t2dA1 THR 223 HA 0.08 0.06 0.32 -0.75 4.39 4.09 1t2dA1 THR 223 HB 0.12 0.06 0.16 -0.04 4.32 4.62 1t2dA1 THR 223 HG23 0.09 -0.03 -0.11 -0.04 1.22 1.13 1t2dA1 ALA 224 H 0.09 0.22 -0.07 -0.55 8.40 8.09 1t2dA1 ALA 224 HA -0.08 0.05 0.47 -0.75 4.34 4.02 1t2dA1 ALA 224 HB3 0.09 0.01 0.09 -0.04 1.41 1.56 1t2dA1 LEU 225 H 0.11 0.14 -0.23 -0.55 8.37 7.85 1t2dA1 LEU 225 HA -0.14 0.03 0.40 -0.75 4.35 3.88 1t2dA1 LEU 225 HB2 0.34 -0.05 0.11 -0.04 1.64 2.00 1t2dA1 LEU 225 HB3 0.12 0.13 0.13 -0.04 1.64 1.98 1t2dA1 LEU 225 HG 0.08 -0.02 -0.16 -0.04 1.64 1.51 1t2dA1 LEU 225 HD13 0.28 0.05 0.08 -0.04 0.93 1.30 1t2dA1 LEU 225 HD23 0.11 0.01 0.04 -0.04 0.89 1.01 1t2dA1 GLU 226 H 0.01 0.56 -0.14 -0.55 8.60 8.49 1t2dA1 GLU 226 HA -0.01 0.02 0.41 -0.75 4.29 3.96 1t2dA1 GLU 226 HB2 0.02 0.05 0.09 -0.04 2.09 2.21 1t2dA1 GLU 226 HB3 0.01 0.11 0.18 -0.04 1.99 2.25 1t2dA1 GLU 226 HG2 -0.00 -0.02 -0.17 -0.04 2.34 2.11 1t2dA1 GLU 226 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 1t2dA1 ILE 227 H -0.07 0.54 -0.07 -0.55 8.25 8.11 1t2dA1 ILE 227 HA -0.03 0.02 0.45 -0.75 4.18 3.87 1t2dA1 ILE 227 HB -0.11 0.06 0.22 -0.04 1.89 2.02 1t2dA1 ILE 227 HG12 -0.02 -0.02 0.03 -0.04 1.49 1.44 1t2dA1 ILE 227 HG13 -0.01 0.13 0.09 -0.04 1.21 1.37 1t2dA1 ILE 227 HG23 -0.05 0.04 -0.01 -0.04 0.93 0.87 1t2dA1 ILE 227 HD13 -0.03 -0.05 -0.02 -0.04 0.88 0.75 1t2dA1 VAL 228 H -0.29 0.64 -0.08 -0.55 8.24 7.96 1t2dA1 VAL 228 HA -0.29 -0.09 0.08 -0.75 4.13 3.08 1t2dA1 VAL 228 HB -0.50 0.15 0.15 -0.04 2.12 1.88 1t2dA1 VAL 228 HG13 -0.34 -0.03 -0.15 -0.04 0.97 0.41 1t2dA1 VAL 228 HG23 -1.38 -0.01 -0.06 -0.04 0.95 -0.54 1t2dA1 ASN 229 H -0.10 0.49 -0.31 -0.55 8.53 8.07 1t2dA1 ASN 229 HA -0.03 -0.00 0.36 -0.75 4.76 4.33 1t2dA1 ASN 229 HB2 -0.02 0.14 0.12 -0.04 2.88 3.07 1t2dA1 ASN 229 HB3 -0.00 -0.05 0.00 -0.04 2.79 2.70 1t2dA1 ASN 229 HD21 0.06 0.21 -0.14 -0.04 7.03 7.12 1t2dA1 ASN 229 HD22 -0.01 0.54 0.08 -0.04 7.74 8.30 1t2dA1 LEU 230 H -0.02 0.31 -0.23 -0.55 8.37 7.88 1t2dA1 LEU 230 HA 0.01 0.07 0.66 -0.75 4.35 4.34 1t2dA1 LEU 230 HB2 0.01 0.02 0.14 -0.04 1.64 1.77 1t2dA1 LEU 230 HB3 0.02 -0.07 0.04 -0.04 1.64 1.59 1t2dA1 LEU 230 HG -0.00 0.13 0.03 -0.04 1.64 1.75 1t2dA1 LEU 230 HD13 -0.00 -0.04 -0.07 -0.04 0.93 0.79 1t2dA1 LEU 230 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 1t2dA1 HIS 231 H 0.01 0.32 -0.30 -0.55 8.41 7.90 1t2dA1 HIS 231 HA -0.01 0.10 0.82 -0.75 4.63 4.78 1t2dA1 HIS 231 HB2 -0.02 0.04 -0.25 -0.04 3.26 3.00 1t2dA1 HIS 231 HB3 -0.04 -0.00 0.05 -0.04 3.20 3.17 1t2dA1 HIS 231 HD2 -0.03 -0.07 -0.07 -0.04 6.97 6.75 1t2dA1 HIS 231 HE1 0.08 -0.03 -0.06 -0.04 7.75 7.70 1t2dA1 ALA 232 H -0.13 0.46 0.13 -0.55 8.40 8.32 1t2dA1 ALA 232 HA -0.22 0.09 0.67 -0.75 4.34 4.13 1t2dA1 ALA 232 HB3 -0.49 0.01 -0.16 -0.04 1.41 0.73 1t2dA1 SER 233 H -0.16 0.09 0.11 -0.55 8.46 7.95 1t2dA1 SER 233 HA -0.34 0.10 0.55 -0.75 4.49 4.05 1t2dA1 SER 233 HB2 -0.08 0.04 0.15 -0.04 3.95 4.02 1t2dA1 SER 233 HB3 -0.01 -0.08 0.12 -0.04 3.93 3.91 1t2dA1 PRO 234 HA -0.08 0.04 0.30 -0.51 4.44 4.19 1t2dA1 PRO 234 HB2 -0.00 -0.02 -0.01 -0.04 2.28 2.20 1t2dA1 PRO 234 HB3 -0.06 -0.02 0.07 -0.04 2.02 1.97 1t2dA1 PRO 234 HG2 -0.04 -0.04 0.10 -0.04 2.03 2.02 1t2dA1 PRO 234 HG3 -0.10 0.12 0.15 -0.04 2.03 2.15 1t2dA1 PRO 234 HD2 -0.08 0.04 0.20 -0.04 3.68 3.81 1t2dA1 PRO 234 HD3 -0.30 0.22 0.32 -0.04 3.65 3.85 1t2dA1 TYR 235 H -0.32 -0.04 0.18 -0.55 8.29 7.56 1t2dA1 TYR 235 HA -0.01 0.16 0.80 -0.75 4.56 4.76 1t2dA1 TYR 235 HB2 -0.01 -0.01 -0.33 -0.04 3.06 2.68 1t2dA1 TYR 235 HB3 -0.02 0.08 -0.24 -0.04 2.98 2.76 1t2dA1 TYR 235 HD2 -0.03 0.21 -0.18 -0.04 7.15 7.12 1t2dA1 TYR 235 HE2 -0.02 0.05 -0.08 -0.04 6.85 6.77 1t2dA1 VAL 236 H -0.42 0.05 0.15 -0.55 8.24 7.48 1t2dA1 VAL 236 HA 0.00 0.15 0.45 -0.75 4.13 3.98 1t2dA1 VAL 236 HB -0.19 -0.04 0.14 -0.04 2.12 1.99 1t2dA1 VAL 236 HG13 -0.06 0.03 -0.10 -0.04 0.97 0.80 1t2dA1 VAL 236 HG23 -0.24 0.02 0.03 -0.04 0.95 0.72 1t2dA1 ALA 237 H -0.11 0.07 -0.01 -0.55 8.40 7.80 1t2dA1 ALA 237 HA -0.06 0.14 0.45 -0.75 4.34 4.11 1t2dA1 ALA 237 HB3 -0.08 0.03 0.01 -0.04 1.41 1.34 1t2dA1 PRO 238 HA -0.02 0.01 0.43 -0.51 4.44 4.35 1t2dA1 PRO 238 HB2 0.04 0.09 -0.06 -0.04 2.28 2.31 1t2dA1 PRO 238 HB3 0.02 0.04 -0.04 -0.04 2.02 1.99 1t2dA1 PRO 238 HG2 0.04 0.29 -0.45 -0.04 2.03 1.87 1t2dA1 PRO 238 HG3 0.02 0.03 -0.12 -0.04 2.03 1.92 1t2dA1 PRO 238 HD2 -0.03 -0.16 -0.56 -0.04 3.68 2.89 1t2dA1 PRO 238 HD3 -0.03 0.10 -0.10 -0.04 3.65 3.57 1t2dA1 ALA 239 H 0.02 0.51 -0.34 -0.55 8.40 8.05 1t2dA1 ALA 239 HA 0.02 -0.02 0.31 -0.75 4.34 3.90 1t2dA1 ALA 239 HB3 0.04 0.05 0.04 -0.04 1.41 1.50 1t2dA1 ALA 240 H -0.01 0.48 -0.14 -0.55 8.40 8.18 1t2dA1 ALA 240 HA -0.00 0.06 0.36 -0.75 4.34 4.01 1t2dA1 ALA 240 HB3 -0.02 0.02 0.05 -0.04 1.41 1.41 1t2dA1 ALA 241 H -0.02 0.59 -0.20 -0.55 8.40 8.22 1t2dA1 ALA 241 HA -0.01 0.06 0.40 -0.75 4.34 4.03 1t2dA1 ALA 241 HB3 -0.03 -0.01 -0.02 -0.04 1.41 1.32 1t2dA1 ILE 242 H -0.00 0.60 -0.15 -0.55 8.25 8.15 1t2dA1 ILE 242 HA 0.01 -0.03 0.35 -0.75 4.18 3.76 1t2dA1 ILE 242 HB 0.01 0.14 0.08 -0.04 1.89 2.08 1t2dA1 ILE 242 HG12 -0.00 -0.06 -0.09 -0.04 1.49 1.30 1t2dA1 ILE 242 HG13 -0.01 0.01 0.00 -0.04 1.21 1.17 1t2dA1 ILE 242 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.69 1t2dA1 ILE 242 HD13 0.01 -0.03 -0.24 -0.04 0.88 0.58 1t2dA1 ILE 243 H 0.01 0.59 -0.19 -0.55 8.25 8.11 1t2dA1 ILE 243 HA 0.04 0.01 0.38 -0.75 4.18 3.86 1t2dA1 ILE 243 HB 0.01 0.07 0.07 -0.04 1.89 2.00 1t2dA1 ILE 243 HG12 0.02 0.16 0.02 -0.04 1.49 1.65 1t2dA1 ILE 243 HG13 0.02 -0.00 -0.05 -0.04 1.21 1.13 1t2dA1 ILE 243 HG23 0.02 0.01 -0.16 -0.04 0.93 0.75 1t2dA1 ILE 243 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.71 1t2dA1 GLU 244 H 0.01 0.49 -0.26 -0.55 8.60 8.30 1t2dA1 GLU 244 HA 0.02 0.06 0.42 -0.75 4.29 4.03 1t2dA1 GLU 244 HB2 0.00 0.05 0.09 -0.04 2.09 2.19 1t2dA1 GLU 244 HB3 0.01 0.06 0.13 -0.04 1.99 2.14 1t2dA1 GLU 244 HG2 0.01 -0.03 -0.20 -0.04 2.34 2.08 1t2dA1 GLU 244 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 1t2dA1 MET 245 H 0.03 0.43 -0.26 -0.55 8.47 8.13 1t2dA1 MET 245 HA 0.06 0.01 0.37 -0.75 4.52 4.21 1t2dA1 MET 245 HB2 0.07 0.15 0.12 -0.04 2.15 2.44 1t2dA1 MET 245 HB3 0.11 -0.02 -0.09 -0.04 2.03 1.99 1t2dA1 MET 245 HG2 0.05 -0.04 -0.09 -0.04 2.63 2.51 1t2dA1 MET 245 HG3 0.03 0.05 -0.00 -0.04 2.56 2.59 1t2dA1 MET 245 HE3 0.03 0.01 -0.21 -0.04 2.10 1.89 1t2dA1 ALA 246 H 0.07 0.61 -0.06 -0.55 8.40 8.48 1t2dA1 ALA 246 HA 0.16 0.03 0.30 -0.75 4.34 4.08 1t2dA1 ALA 246 HB3 0.09 0.01 -0.01 -0.04 1.41 1.46 1t2dA1 GLU 247 H 0.05 0.64 -0.25 -0.55 8.60 8.49 1t2dA1 GLU 247 HA 0.03 0.06 0.41 -0.75 4.29 4.03 1t2dA1 GLU 247 HB2 0.02 0.02 0.06 -0.04 2.09 2.15 1t2dA1 GLU 247 HB3 0.02 0.07 0.10 -0.04 1.99 2.13 1t2dA1 GLU 247 HG2 0.00 -0.05 -0.22 -0.04 2.34 2.03 1t2dA1 GLU 247 HG3 0.01 0.04 0.00 -0.04 2.34 2.34 1t2dA1 SER 248 H 0.04 0.46 -0.26 -0.55 8.46 8.16 1t2dA1 SER 248 HA -0.01 -0.05 0.41 -0.75 4.49 4.10 1t2dA1 SER 248 HB2 0.02 0.08 0.13 -0.04 3.95 4.14 1t2dA1 SER 248 HB3 0.03 0.10 0.09 -0.04 3.93 4.12 1t2dA1 TYR 249 H 0.08 0.41 -0.30 -0.55 8.29 7.93 1t2dA1 TYR 249 HA -0.22 0.03 0.29 -0.75 4.56 3.91 1t2dA1 TYR 249 HB2 -0.55 -0.08 0.02 -0.04 3.06 2.41 1t2dA1 TYR 249 HB3 -0.20 0.14 0.13 -0.04 2.98 3.01 1t2dA1 TYR 249 HD2 -0.41 0.01 0.00 -0.04 7.15 6.71 1t2dA1 TYR 249 HE2 -0.13 0.00 -0.05 -0.04 6.85 6.64 1t2dA1 LEU 250 H 0.04 0.58 -0.03 -0.55 8.37 8.41 1t2dA1 LEU 250 HA -0.23 0.05 0.26 -0.75 4.35 3.67 1t2dA1 LEU 250 HB2 0.01 -0.01 0.13 -0.04 1.64 1.74 1t2dA1 LEU 250 HB3 -0.01 0.04 0.02 -0.04 1.64 1.65 1t2dA1 LEU 250 HG 0.20 0.04 0.03 -0.04 1.64 1.87 1t2dA1 LEU 250 HD13 0.07 -0.00 -0.13 -0.04 0.93 0.82 1t2dA1 LEU 250 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 1t2dA1 LYS 251 H -0.07 0.49 -0.24 -0.55 8.42 8.05 1t2dA1 LYS 251 HA -0.07 0.19 0.73 -0.75 4.32 4.41 1t2dA1 LYS 251 HB2 -0.03 0.04 0.03 -0.04 1.87 1.86 1t2dA1 LYS 251 HB3 -0.03 -0.05 0.10 -0.04 1.79 1.76 1t2dA1 LYS 251 HG2 -0.03 0.06 -0.07 -0.04 1.46 1.38 1t2dA1 LYS 251 HG3 -0.02 -0.01 -0.04 -0.04 1.46 1.34 1t2dA1 LYS 251 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.54 1t2dA1 LYS 251 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1t2dA1 LYS 251 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 1t2dA1 LYS 251 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 1t2dA1 ASP 252 H -0.16 0.36 -0.44 -0.55 8.40 7.61 1t2dA1 ASP 252 HA -0.12 -0.15 0.46 -0.75 4.63 4.07 1t2dA1 ASP 252 HB2 -0.13 0.08 -0.04 -0.04 2.71 2.58 1t2dA1 ASP 252 HB3 -0.07 0.19 0.07 -0.04 2.70 2.84 1t2dA1 LEU 253 H -0.05 0.38 0.05 -0.55 8.37 8.21 1t2dA1 LEU 253 HA -0.02 0.18 0.54 -0.75 4.35 4.29 1t2dA1 LEU 253 HB2 -0.01 -0.06 0.14 -0.04 1.64 1.67 1t2dA1 LEU 253 HB3 -0.01 -0.07 -0.01 -0.04 1.64 1.51 1t2dA1 LEU 253 HG -0.02 0.09 -0.14 -0.04 1.64 1.53 1t2dA1 LEU 253 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1t2dA1 LEU 253 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 1t2dA1 LYS 254 H -0.03 0.30 0.08 -0.55 8.42 8.22 1t2dA1 LYS 254 HA -0.01 0.04 0.03 -0.75 4.32 3.63 1t2dA1 LYS 254 HB2 -0.01 0.19 -0.01 -0.04 1.87 2.00 1t2dA1 LYS 254 HB3 -0.00 -0.10 0.06 -0.04 1.79 1.71 1t2dA1 LYS 254 HG2 -0.02 -0.11 -0.14 -0.04 1.46 1.15 1t2dA1 LYS 254 HG3 -0.03 0.18 -0.40 -0.04 1.46 1.18 1t2dA1 LYS 254 HD2 -0.01 0.03 -0.07 -0.04 1.69 1.59 1t2dA1 LYS 254 HD3 -0.01 -0.06 -0.07 -0.04 1.68 1.50 1t2dA1 LYS 254 HE2 -0.03 0.13 -0.02 -0.04 2.99 3.04 1t2dA1 LYS 254 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1t2dA1 LYS 255 H 0.00 0.06 -0.16 -0.55 8.42 7.77 1t2dA1 LYS 255 HA 0.01 0.09 0.52 -0.75 4.32 4.19 1t2dA1 LYS 255 HB2 0.01 -0.04 0.03 -0.04 1.87 1.83 1t2dA1 LYS 255 HB3 0.01 0.05 -0.15 -0.04 1.79 1.65 1t2dA1 LYS 255 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 1t2dA1 LYS 255 HG3 0.00 0.02 -0.06 -0.04 1.46 1.38 1t2dA1 LYS 255 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1t2dA1 LYS 255 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 1t2dA1 LYS 255 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1t2dA1 LYS 255 HE3 0.00 0.04 -0.03 -0.04 2.99 2.96 1t2dA1 VAL 256 H 0.02 0.15 0.17 -0.55 8.24 8.03 1t2dA1 VAL 256 HA 0.04 0.32 0.84 -0.75 4.13 4.57 1t2dA1 VAL 256 HB 0.04 -0.03 0.16 -0.04 2.12 2.25 1t2dA1 VAL 256 HG13 0.08 -0.03 -0.16 -0.04 0.97 0.82 1t2dA1 VAL 256 HG23 0.04 0.02 -0.03 -0.04 0.95 0.94 1t2dA1 LEU 257 H 0.03 0.77 0.34 -0.55 8.37 8.97 1t2dA1 LEU 257 HA -0.00 0.11 0.80 -0.75 4.35 4.50 1t2dA1 LEU 257 HB2 0.04 0.04 -0.04 -0.04 1.64 1.63 1t2dA1 LEU 257 HB3 0.02 -0.08 -0.09 -0.04 1.64 1.45 1t2dA1 LEU 257 HG 0.02 -0.05 -0.76 -0.04 1.64 0.81 1t2dA1 LEU 257 HD13 0.03 0.01 -0.16 -0.04 0.93 0.76 1t2dA1 LEU 257 HD23 0.00 0.02 -0.05 -0.04 0.89 0.82 1t2dA1 ILE 258 H -0.02 0.15 0.07 -0.55 8.25 7.90 1t2dA1 ILE 258 HA 0.04 0.25 0.53 -0.75 4.18 4.25 1t2dA1 ILE 258 HB -0.03 -0.14 0.06 -0.04 1.89 1.74 1t2dA1 ILE 258 HG12 0.06 0.03 -0.13 -0.04 1.49 1.41 1t2dA1 ILE 258 HG13 -0.08 0.03 -0.03 -0.04 1.21 1.08 1t2dA1 ILE 258 HG23 0.03 0.03 -0.22 -0.04 0.93 0.73 1t2dA1 ILE 258 HD13 -0.18 0.05 0.06 -0.04 0.88 0.77 1t2dA1 CYS 259 H 0.04 0.67 0.38 -0.55 8.50 9.05 1t2dA1 CYS 259 HA 0.02 -0.07 0.88 -0.75 4.58 4.65 1t2dA1 CYS 259 HB2 0.06 0.09 -0.07 -0.04 2.97 3.00 1t2dA1 CYS 259 HB3 0.04 0.09 0.07 -0.04 2.97 3.13 1t2dA1 SER 260 H 0.04 0.57 0.21 -0.55 8.46 8.73 1t2dA1 SER 260 HA 0.08 0.19 0.34 -0.75 4.49 4.35 1t2dA1 SER 260 HB2 0.06 -0.08 -0.12 -0.04 3.95 3.76 1t2dA1 SER 260 HB3 0.11 -0.06 0.07 -0.04 3.93 4.01 1t2dA1 THR 261 H 0.04 0.53 0.36 -0.55 8.28 8.66 1t2dA1 THR 261 HA -0.12 0.22 0.83 -0.75 4.39 4.57 1t2dA1 THR 261 HB 0.00 -0.03 -0.30 -0.04 4.32 3.95 1t2dA1 THR 261 HG23 -0.03 0.03 -0.12 -0.04 1.22 1.06 1t2dA1 LEU 262 H -0.85 0.27 0.18 -0.55 8.37 7.42 1t2dA1 LEU 262 HA -1.02 0.05 0.47 -0.75 4.35 3.10 1t2dA1 LEU 262 HB2 -0.97 0.03 0.09 -0.04 1.64 0.75 1t2dA1 LEU 262 HB3 -0.42 0.01 0.15 -0.04 1.64 1.34 1t2dA1 LEU 262 HG -0.15 0.04 -0.37 -0.04 1.64 1.12 1t2dA1 LEU 262 HD13 0.01 0.00 -0.08 -0.04 0.93 0.82 1t2dA1 LEU 262 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.81 1t2dA1 LEU 263 H -0.14 0.66 0.44 -0.55 8.37 8.79 1t2dA1 LEU 263 HA -0.02 0.06 0.80 -0.75 4.35 4.43 1t2dA1 LEU 263 HB2 0.10 -0.02 -0.03 -0.04 1.64 1.65 1t2dA1 LEU 263 HB3 0.13 0.04 0.09 -0.04 1.64 1.86 1t2dA1 LEU 263 HG 0.05 0.06 0.08 -0.04 1.64 1.78 1t2dA1 LEU 263 HD13 0.30 -0.01 -0.14 -0.04 0.93 1.04 1t2dA1 LEU 263 HD23 0.15 0.00 -0.13 -0.04 0.89 0.87 1t2dA1 GLU 264 H -0.01 0.08 0.17 -0.55 8.60 8.29 1t2dA1 GLU 264 HA 0.01 0.09 0.85 -0.75 4.29 4.49 1t2dA1 GLU 264 HB2 -0.02 0.00 0.12 -0.04 2.09 2.15 1t2dA1 GLU 264 HB3 -0.01 0.03 0.21 -0.04 1.99 2.17 1t2dA1 GLU 264 HG2 -0.01 0.02 -0.08 -0.04 2.34 2.23 1t2dA1 GLU 264 HG3 -0.05 0.00 -0.52 -0.04 2.34 1.73 1t2dA1 GLY 265 H 0.03 0.59 0.10 -0.55 8.43 8.60 1t2dA1 GLY 265 HA2 -0.00 0.00 0.03 -0.51 4.01 3.53 1t2dA1 GLY 265 HA3 -0.02 0.22 0.80 -0.51 4.01 4.49 1t2dA1 GLN 266 H -0.03 -0.01 0.05 -0.55 8.47 7.94 1t2dA1 GLN 266 HA -0.24 0.07 0.48 -0.75 4.36 3.92 1t2dA1 GLN 266 HB2 -0.01 0.00 0.09 -0.04 2.15 2.19 1t2dA1 GLN 266 HB3 -0.57 0.01 0.03 -0.04 2.02 1.44 1t2dA1 GLN 266 HG2 -0.15 0.07 -0.07 -0.04 2.40 2.21 1t2dA1 GLN 266 HG3 -0.15 0.04 0.00 -0.04 2.39 2.24 1t2dA1 GLN 266 HE21 -0.04 0.07 0.03 -0.04 6.97 6.98 1t2dA1 GLN 266 HE22 -0.05 0.08 -0.02 -0.04 7.69 7.66 1t2dA1 TYR 267 H -0.45 0.16 0.20 -0.55 8.29 7.66 1t2dA1 TYR 267 HA -0.18 0.03 0.33 -0.75 4.56 3.99 1t2dA1 TYR 267 HB2 -0.25 0.17 0.03 -0.04 3.06 2.97 1t2dA1 TYR 267 HB3 -0.61 -0.03 0.16 -0.04 2.98 2.46 1t2dA1 TYR 267 HD2 -0.32 0.06 -0.13 -0.04 7.15 6.72 1t2dA1 TYR 267 HE2 -0.14 0.05 0.02 -0.04 6.85 6.73 1t2dA1 GLY 268 H -0.05 0.38 -0.38 -0.55 8.43 7.84 1t2dA1 GLY 268 HA2 -0.07 0.04 0.23 -0.51 4.01 3.70 1t2dA1 GLY 268 HA3 -0.11 0.06 0.56 -0.51 4.01 4.01 1t2dA1 HIS 269 H 0.13 0.46 -0.45 -0.55 8.41 8.00 1t2dA1 HIS 269 HA 0.07 0.18 0.86 -0.75 4.63 4.99 1t2dA1 HIS 269 HB2 0.22 0.05 -0.06 -0.04 3.26 3.43 1t2dA1 HIS 269 HB3 0.14 0.02 -0.17 -0.04 3.20 3.14 1t2dA1 HIS 269 HD2 0.26 0.07 -0.20 -0.04 6.97 7.06 1t2dA1 HIS 269 HE1 0.08 -0.01 -0.06 -0.04 7.75 7.72 1t2dA1 SER 270 H 0.11 0.30 0.12 -0.55 8.46 8.45 1t2dA1 SER 270 HA 0.07 0.22 0.54 -0.75 4.49 4.57 1t2dA1 SER 270 HB2 0.04 0.03 -0.07 -0.04 3.95 3.91 1t2dA1 SER 270 HB3 0.03 0.02 0.07 -0.04 3.93 4.02 1t2dA1 ASP 271 H 0.05 0.31 0.24 -0.55 8.40 8.45 1t2dA1 ASP 271 HA 0.08 0.03 0.33 -0.75 4.63 4.32 1t2dA1 ASP 271 HB2 0.06 0.14 -0.15 -0.04 2.71 2.72 1t2dA1 ASP 271 HB3 0.06 0.02 0.16 -0.04 2.70 2.89 1t2dA1 ILE 272 H 0.08 0.24 -0.12 -0.55 8.25 7.90 1t2dA1 ILE 272 HA 0.17 0.11 0.67 -0.75 4.18 4.38 1t2dA1 ILE 272 HB 0.10 0.14 -0.35 -0.04 1.89 1.75 1t2dA1 ILE 272 HG12 0.03 -0.04 -0.05 -0.04 1.49 1.38 1t2dA1 ILE 272 HG13 0.09 0.04 0.07 -0.04 1.21 1.37 1t2dA1 ILE 272 HG23 0.10 -0.03 -0.34 -0.04 0.93 0.62 1t2dA1 ILE 272 HD13 0.06 0.00 -0.00 -0.04 0.88 0.90 1t2dA1 PHE 273 H 0.32 0.20 0.14 -0.55 8.34 8.44 1t2dA1 PHE 273 HA 0.02 0.30 0.88 -0.75 4.62 5.05 1t2dA1 PHE 273 HB2 -0.01 0.12 0.11 -0.04 3.15 3.33 1t2dA1 PHE 273 HB3 -0.01 -0.10 -0.18 -0.04 3.06 2.73 1t2dA1 PHE 273 HD2 -0.01 -0.06 -0.39 -0.04 7.28 6.78 1t2dA1 PHE 273 HE2 -0.05 0.14 -0.12 -0.04 7.38 7.31 1t2dA1 PHE 273 HZ -0.57 0.11 -0.06 -0.04 7.32 6.75 1t2dA1 GLY 274 H 0.05 0.60 0.34 -0.55 8.43 8.88 1t2dA1 GLY 274 HA2 -0.01 0.12 0.63 -0.51 4.01 4.24 1t2dA1 GLY 274 HA3 -0.01 0.06 0.37 -0.51 4.01 3.92 1t2dA1 GLY 275 H -0.08 0.35 -0.03 -0.55 8.43 8.12 1t2dA1 GLY 275 HA2 0.04 0.26 0.25 -0.51 4.01 4.04 1t2dA1 GLY 275 HA3 -0.00 -0.10 0.08 -0.51 4.01 3.47 1t2dA1 THR 276 H 0.07 0.65 0.38 -0.55 8.28 8.84 1t2dA1 THR 276 HA 0.12 0.01 0.59 -0.75 4.39 4.36 1t2dA1 THR 276 HB 0.26 -0.02 -0.27 -0.04 4.32 4.25 1t2dA1 THR 276 HG23 0.12 0.05 -0.12 -0.04 1.22 1.23 1t2dA1 PRO 277 HA 0.07 0.03 0.43 -0.51 4.44 4.46 1t2dA1 PRO 277 HB2 0.11 0.06 -0.08 -0.04 2.28 2.32 1t2dA1 PRO 277 HB3 0.20 0.01 -0.01 -0.04 2.02 2.18 1t2dA1 PRO 277 HG2 0.08 0.15 0.07 -0.04 2.03 2.29 1t2dA1 PRO 277 HG3 0.12 0.00 0.00 -0.04 2.03 2.11 1t2dA1 PRO 277 HD2 0.14 0.09 0.27 -0.04 3.68 4.14 1t2dA1 PRO 277 HD3 0.20 0.05 0.10 -0.04 3.65 3.96 1t2dA1 VAL 278 H 0.05 0.57 0.40 -0.55 8.24 8.71 1t2dA1 VAL 278 HA 0.04 0.11 0.82 -0.75 4.13 4.35 1t2dA1 VAL 278 HB 0.05 0.09 0.16 -0.04 2.12 2.38 1t2dA1 VAL 278 HG13 0.04 0.01 -0.07 -0.04 0.97 0.91 1t2dA1 VAL 278 HG23 0.06 0.01 -0.06 -0.04 0.95 0.93 1t2dA1 VAL 279 H 0.04 0.49 0.29 -0.55 8.24 8.51 1t2dA1 VAL 279 HA 0.03 0.38 0.88 -0.75 4.13 4.67 1t2dA1 VAL 279 HB 0.02 -0.15 0.11 -0.04 2.12 2.06 1t2dA1 VAL 279 HG13 0.01 0.05 -0.27 -0.04 0.97 0.72 1t2dA1 VAL 279 HG23 0.02 -0.00 -0.18 -0.04 0.95 0.75 1t2dA1 LEU 280 H 0.03 0.56 0.12 -0.55 8.37 8.53 1t2dA1 LEU 280 HA 0.04 0.36 0.96 -0.75 4.35 4.95 1t2dA1 LEU 280 HB2 0.04 -0.07 0.09 -0.04 1.64 1.66 1t2dA1 LEU 280 HB3 0.03 0.07 -0.11 -0.04 1.64 1.59 1t2dA1 LEU 280 HG 0.07 -0.03 -0.18 -0.04 1.64 1.46 1t2dA1 LEU 280 HD13 0.12 -0.01 -0.10 -0.04 0.93 0.91 1t2dA1 LEU 280 HD23 0.16 0.02 -0.25 -0.04 0.89 0.77 1t2dA1 GLY 281 H -0.00 0.63 0.23 -0.55 8.43 8.74 1t2dA1 GLY 281 HA2 -0.08 0.20 0.72 -0.51 4.01 4.34 1t2dA1 GLY 281 HA3 -0.05 -0.03 0.34 -0.51 4.01 3.77 1t2dA1 ALA 282 H -0.13 0.14 0.21 -0.55 8.40 8.07 1t2dA1 ALA 282 HA -0.52 0.28 0.40 -0.75 4.34 3.75 1t2dA1 ALA 282 HB3 -0.15 0.02 0.13 -0.04 1.41 1.36 1t2dA1 ASN 283 H -0.04 -0.02 -0.33 -0.55 8.53 7.59 1t2dA1 ASN 283 HA 0.05 0.23 0.77 -0.75 4.76 5.06 1t2dA1 ASN 283 HB2 0.01 -0.05 -0.04 -0.04 2.88 2.77 1t2dA1 ASN 283 HB3 0.04 0.02 0.11 -0.04 2.79 2.92 1t2dA1 ASN 283 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.96 1t2dA1 ASN 283 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.66 1t2dA1 GLY 284 H 0.10 0.47 -0.34 -0.55 8.43 8.11 1t2dA1 GLY 284 HA2 -0.18 -0.01 0.31 -0.51 4.01 3.62 1t2dA1 GLY 284 HA3 0.20 0.30 0.62 -0.51 4.01 4.62 1t2dA1 VAL 285 H 0.21 0.71 0.31 -0.55 8.24 8.91 1t2dA1 VAL 285 HA 0.09 0.10 0.70 -0.75 4.13 4.27 1t2dA1 VAL 285 HB 0.07 -0.02 0.25 -0.04 2.12 2.38 1t2dA1 VAL 285 HG13 0.03 -0.04 -0.16 -0.04 0.97 0.76 1t2dA1 VAL 285 HG23 0.14 0.02 -0.04 -0.04 0.95 1.04 1t2dA1 GLU 286 H 0.04 0.65 0.30 -0.55 8.60 9.04 1t2dA1 GLU 286 HA 0.03 0.15 0.47 -0.75 4.29 4.18 1t2dA1 GLU 286 HB2 0.01 -0.00 -0.03 -0.04 2.09 2.03 1t2dA1 GLU 286 HB3 0.01 -0.03 -0.03 -0.04 1.99 1.90 1t2dA1 GLU 286 HG2 0.02 0.05 -0.26 -0.04 2.34 2.11 1t2dA1 GLU 286 HG3 0.02 0.17 -0.23 -0.04 2.34 2.26 1t2dA1 GLN 287 H 0.03 0.23 0.09 -0.55 8.47 8.27 1t2dA1 GLN 287 HA 0.01 0.17 0.62 -0.75 4.36 4.40 1t2dA1 GLN 287 HB2 0.02 -0.12 -0.05 -0.04 2.15 1.96 1t2dA1 GLN 287 HB3 0.01 0.03 -0.11 -0.04 2.02 1.91 1t2dA1 GLN 287 HG2 0.01 0.12 -0.09 -0.04 2.40 2.40 1t2dA1 GLN 287 HG3 0.01 -0.08 -0.53 -0.04 2.39 1.75 1t2dA1 GLN 287 HE21 0.01 0.01 -0.08 -0.04 6.97 6.87 1t2dA1 GLN 287 HE22 0.01 0.01 -0.12 -0.04 7.69 7.55 1t2dA1 VAL 288 H -0.00 0.23 0.07 -0.55 8.24 7.98 1t2dA1 VAL 288 HA 0.02 0.17 0.92 -0.75 4.13 4.48 1t2dA1 VAL 288 HB -0.02 -0.04 0.13 -0.04 2.12 2.15 1t2dA1 VAL 288 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.77 1t2dA1 VAL 288 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.85 1t2dA1 ILE 289 H 0.03 0.64 0.15 -0.55 8.25 8.52 1t2dA1 ILE 289 HA -0.01 0.09 0.72 -0.75 4.18 4.22 1t2dA1 ILE 289 HB 0.05 0.05 -0.02 -0.04 1.89 1.92 1t2dA1 ILE 289 HG12 0.01 0.03 -0.18 -0.04 1.49 1.32 1t2dA1 ILE 289 HG13 0.02 -0.05 -0.37 -0.04 1.21 0.77 1t2dA1 ILE 289 HG23 0.01 -0.02 -0.24 -0.04 0.93 0.63 1t2dA1 ILE 289 HD13 0.04 -0.00 -0.21 -0.04 0.88 0.67 1t2dA1 GLU 290 H -0.08 0.22 0.10 -0.55 8.60 8.30 1t2dA1 GLU 290 HA -0.22 0.10 0.82 -0.75 4.29 4.23 1t2dA1 GLU 290 HB2 -0.30 0.01 0.03 -0.04 2.09 1.79 1t2dA1 GLU 290 HB3 -0.21 0.03 0.15 -0.04 1.99 1.92 1t2dA1 GLU 290 HG2 -0.44 0.14 -0.25 -0.04 2.34 1.75 1t2dA1 GLU 290 HG3 -1.36 -0.04 0.05 -0.04 2.34 0.95 1t2dA1 LEU 291 H 0.10 0.15 0.10 -0.55 8.37 8.18 1t2dA1 LEU 291 HA -0.04 0.10 0.50 -0.75 4.35 4.16 1t2dA1 LEU 291 HB2 0.03 -0.05 0.06 -0.04 1.64 1.64 1t2dA1 LEU 291 HB3 -0.28 -0.01 -0.08 -0.04 1.64 1.23 1t2dA1 LEU 291 HG -0.04 0.06 0.05 -0.04 1.64 1.66 1t2dA1 LEU 291 HD13 -0.55 -0.01 -0.04 -0.04 0.93 0.28 1t2dA1 LEU 291 HD23 -0.35 0.02 -0.08 -0.04 0.89 0.45 1t2dA1 GLN 292 H 0.08 0.17 0.07 -0.55 8.47 8.25 1t2dA1 GLN 292 HA -0.01 0.14 0.54 -0.75 4.36 4.27 1t2dA1 GLN 292 HB2 0.06 -0.03 0.18 -0.04 2.15 2.32 1t2dA1 GLN 292 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 1t2dA1 GLN 292 HG2 -0.03 0.02 -0.01 -0.04 2.40 2.35 1t2dA1 GLN 292 HG3 -0.02 0.07 -0.04 -0.04 2.39 2.36 1t2dA1 GLN 292 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 1t2dA1 GLN 292 HE22 -0.03 0.05 0.01 -0.04 7.69 7.68 1t2dA1 LEU 293 H 0.07 0.44 -0.04 -0.55 8.37 8.29 1t2dA1 LEU 293 HA 0.16 -0.04 0.30 -0.75 4.35 4.01 1t2dA1 LEU 293 HB2 0.08 0.05 0.03 -0.04 1.64 1.76 1t2dA1 LEU 293 HB3 0.09 -0.09 -0.05 -0.04 1.64 1.55 1t2dA1 LEU 293 HG 0.18 0.18 -0.05 -0.04 1.64 1.91 1t2dA1 LEU 293 HD13 -0.06 0.00 -0.13 -0.04 0.93 0.69 1t2dA1 LEU 293 HD23 0.01 -0.03 -0.14 -0.04 0.89 0.70 1t2dA1 ASN 294 H 0.10 0.02 0.18 -0.55 8.53 8.28 1t2dA1 ASN 294 HA 0.04 0.29 0.75 -0.75 4.76 5.08 1t2dA1 ASN 294 HB2 0.04 -0.03 0.22 -0.04 2.88 3.06 1t2dA1 ASN 294 HB3 0.04 0.16 0.15 -0.04 2.79 3.10 1t2dA1 ASN 294 HD21 0.06 0.00 0.04 -0.04 7.03 7.09 1t2dA1 ASN 294 HD22 0.04 0.13 0.07 -0.04 7.74 7.93 1t2dA1 SER 295 H 0.03 0.22 0.16 -0.55 8.46 8.33 1t2dA1 SER 295 HA 0.04 0.15 0.25 -0.75 4.49 4.18 1t2dA1 SER 295 HB2 0.02 0.08 0.13 -0.04 3.95 4.14 1t2dA1 SER 295 HB3 0.03 -0.02 0.13 -0.04 3.93 4.02 1t2dA1 GLU 296 H 0.05 0.06 -0.14 -0.55 8.60 8.02 1t2dA1 GLU 296 HA 0.05 0.16 0.46 -0.75 4.29 4.21 1t2dA1 GLU 296 HB2 0.05 -0.05 0.08 -0.04 2.09 2.13 1t2dA1 GLU 296 HB3 0.05 0.07 0.03 -0.04 1.99 2.09 1t2dA1 GLU 296 HG2 0.04 0.07 0.02 -0.04 2.34 2.43 1t2dA1 GLU 296 HG3 0.03 0.06 0.00 -0.04 2.34 2.40 1t2dA1 GLU 297 H 0.07 0.03 -0.21 -0.55 8.60 7.94 1t2dA1 GLU 297 HA 0.08 0.08 0.46 -0.75 4.29 4.16 1t2dA1 GLU 297 HB2 0.10 0.05 0.11 -0.04 2.09 2.30 1t2dA1 GLU 297 HB3 0.10 0.04 -0.00 -0.04 1.99 2.08 1t2dA1 GLU 297 HG2 0.12 0.02 0.03 -0.04 2.34 2.47 1t2dA1 GLU 297 HG3 0.09 -0.05 0.04 -0.04 2.34 2.38 1t2dA1 LYS 298 H 0.07 0.57 -0.24 -0.55 8.42 8.27 1t2dA1 LYS 298 HA 0.11 0.00 0.42 -0.75 4.32 4.09 1t2dA1 LYS 298 HB2 0.06 0.03 -0.02 -0.04 1.87 1.90 1t2dA1 LYS 298 HB3 0.06 0.10 0.05 -0.04 1.79 1.96 1t2dA1 LYS 298 HG2 0.11 -0.02 -0.22 -0.04 1.46 1.29 1t2dA1 LYS 298 HG3 0.10 -0.01 0.06 -0.04 1.46 1.57 1t2dA1 LYS 298 HD2 0.04 -0.02 -0.08 -0.04 1.69 1.58 1t2dA1 LYS 298 HD3 0.04 -0.03 -0.07 -0.04 1.68 1.58 1t2dA1 LYS 298 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.88 1t2dA1 LYS 298 HE3 0.04 -0.04 -0.07 -0.04 2.99 2.89 1t2dA1 ALA 299 H 0.07 0.40 -0.25 -0.55 8.40 8.08 1t2dA1 ALA 299 HA 0.09 0.05 0.43 -0.75 4.34 4.15 1t2dA1 ALA 299 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 1t2dA1 LYS 300 H 0.07 0.35 -0.24 -0.55 8.42 8.05 1t2dA1 LYS 300 HA 0.03 0.05 0.53 -0.75 4.32 4.18 1t2dA1 LYS 300 HB2 0.06 0.10 0.16 -0.04 1.87 2.14 1t2dA1 LYS 300 HB3 0.02 -0.01 0.04 -0.04 1.79 1.80 1t2dA1 LYS 300 HG2 0.05 0.18 0.10 -0.04 1.46 1.75 1t2dA1 LYS 300 HG3 0.04 -0.06 0.03 -0.04 1.46 1.44 1t2dA1 LYS 300 HD2 0.02 0.02 0.04 -0.04 1.69 1.72 1t2dA1 LYS 300 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.60 1t2dA1 LYS 300 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 1t2dA1 LYS 300 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 1t2dA1 PHE 301 H 0.18 0.50 -0.07 -0.55 8.34 8.39 1t2dA1 PHE 301 HA -0.11 -0.04 0.46 -0.75 4.62 4.18 1t2dA1 PHE 301 HB2 -0.12 -0.01 0.12 -0.04 3.15 3.11 1t2dA1 PHE 301 HB3 -0.02 0.20 0.18 -0.04 3.06 3.38 1t2dA1 PHE 301 HD2 -0.23 0.03 -0.14 -0.04 7.28 6.90 1t2dA1 PHE 301 HE2 -0.40 0.07 -0.00 -0.04 7.38 7.01 1t2dA1 PHE 301 HZ -0.27 0.04 -0.07 -0.04 7.32 6.97 1t2dA1 ASP 302 H 0.21 0.64 -0.15 -0.55 8.40 8.55 1t2dA1 ASP 302 HA 0.21 0.01 0.33 -0.75 4.63 4.43 1t2dA1 ASP 302 HB2 0.12 0.14 0.15 -0.04 2.71 3.08 1t2dA1 ASP 302 HB3 0.16 -0.05 0.00 -0.04 2.70 2.77 1t2dA1 GLU 303 H 0.03 0.44 -0.23 -0.55 8.60 8.30 1t2dA1 GLU 303 HA -0.01 0.02 0.46 -0.75 4.29 4.01 1t2dA1 GLU 303 HB2 -0.02 0.19 0.20 -0.04 2.09 2.43 1t2dA1 GLU 303 HB3 -0.02 -0.07 0.01 -0.04 1.99 1.87 1t2dA1 GLU 303 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 1t2dA1 GLU 303 HG3 0.02 0.19 0.09 -0.04 2.34 2.60 1t2dA1 ALA 304 H -0.13 0.49 -0.17 -0.55 8.40 8.04 1t2dA1 ALA 304 HA -0.13 -0.05 0.47 -0.75 4.34 3.87 1t2dA1 ALA 304 HB3 -0.30 0.07 0.08 -0.04 1.41 1.22 1t2dA1 ILE 305 H -0.31 0.63 -0.02 -0.55 8.25 8.00 1t2dA1 ILE 305 HA -0.22 0.00 0.34 -0.75 4.18 3.54 1t2dA1 ILE 305 HB -0.35 0.12 0.08 -0.04 1.89 1.69 1t2dA1 ILE 305 HG12 -0.76 0.13 0.04 -0.04 1.49 0.86 1t2dA1 ILE 305 HG13 -0.70 0.02 -0.08 -0.04 1.21 0.41 1t2dA1 ILE 305 HG23 -0.24 -0.00 -0.12 -0.04 0.93 0.52 1t2dA1 ILE 305 HD13 -0.32 -0.02 -0.04 -0.04 0.88 0.46 1t2dA1 ALA 306 H -0.07 0.52 -0.35 -0.55 8.40 7.95 1t2dA1 ALA 306 HA 0.00 0.02 0.36 -0.75 4.34 3.97 1t2dA1 ALA 306 HB3 0.00 0.05 0.09 -0.04 1.41 1.51 1t2dA1 GLU 307 H -0.07 0.41 -0.30 -0.55 8.60 8.10 1t2dA1 GLU 307 HA -0.04 0.05 0.56 -0.75 4.29 4.10 1t2dA1 GLU 307 HB2 -0.08 0.20 0.17 -0.04 2.09 2.33 1t2dA1 GLU 307 HB3 -0.06 -0.12 -0.02 -0.04 1.99 1.75 1t2dA1 GLU 307 HG2 -0.05 0.16 0.06 -0.04 2.34 2.47 1t2dA1 GLU 307 HG3 -0.06 -0.11 0.02 -0.04 2.34 2.15 1t2dA1 THR 308 H -0.07 0.39 -0.09 -0.55 8.28 7.96 1t2dA1 THR 308 HA -0.04 -0.08 0.43 -0.75 4.39 3.95 1t2dA1 THR 308 HB -0.05 0.22 0.16 -0.04 4.32 4.61 1t2dA1 THR 308 HG23 -0.00 0.00 -0.14 -0.04 1.22 1.04 1t2dA1 LYS 309 H -0.02 0.62 -0.15 -0.55 8.42 8.31 1t2dA1 LYS 309 HA 0.01 0.03 0.37 -0.75 4.32 3.99 1t2dA1 LYS 309 HB2 0.01 0.08 0.15 -0.04 1.87 2.08 1t2dA1 LYS 309 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.74 1t2dA1 LYS 309 HG2 0.05 0.01 0.01 -0.04 1.46 1.48 1t2dA1 LYS 309 HG3 0.02 0.05 0.00 -0.04 1.46 1.49 1t2dA1 LYS 309 HD2 0.09 -0.04 -0.16 -0.04 1.69 1.54 1t2dA1 LYS 309 HD3 0.06 -0.01 -0.04 -0.04 1.68 1.65 1t2dA1 LYS 309 HE2 0.07 0.01 -0.02 -0.04 2.99 3.01 1t2dA1 LYS 309 HE3 0.14 0.03 -0.04 -0.04 2.99 3.07 1t2dA1 ARG 310 H -0.01 0.51 -0.17 -0.55 8.46 8.23 1t2dA1 ARG 310 HA -0.01 0.03 0.41 -0.75 4.34 4.02 1t2dA1 ARG 310 HB2 -0.01 0.08 0.17 -0.04 1.90 2.09 1t2dA1 ARG 310 HB3 -0.02 0.05 0.22 -0.04 1.80 2.01 1t2dA1 ARG 310 HG2 -0.02 -0.02 -0.18 -0.04 1.67 1.41 1t2dA1 ARG 310 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 1t2dA1 ARG 310 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1t2dA1 ARG 310 HD3 -0.02 0.00 0.00 -0.04 3.22 3.17 1t2dA1 MET 311 H -0.02 0.48 -0.13 -0.55 8.47 8.25 1t2dA1 MET 311 HA -0.02 0.04 0.48 -0.75 4.52 4.26 1t2dA1 MET 311 HB2 -0.03 0.08 0.17 -0.04 2.15 2.33 1t2dA1 MET 311 HB3 -0.03 -0.05 0.05 -0.04 2.03 1.96 1t2dA1 MET 311 HG2 -0.04 0.01 0.06 -0.04 2.63 2.62 1t2dA1 MET 311 HG3 -0.04 0.08 0.07 -0.04 2.56 2.63 1t2dA1 MET 311 HE3 -0.06 -0.02 -0.07 -0.04 2.10 1.91 1t2dA1 LYS 312 H -0.01 0.55 -0.10 -0.55 8.42 8.31 1t2dA1 LYS 312 HA -0.00 -0.04 0.46 -0.75 4.32 3.97 1t2dA1 LYS 312 HB2 0.01 -0.02 0.15 -0.04 1.87 1.97 1t2dA1 LYS 312 HB3 0.01 0.14 0.17 -0.04 1.79 2.07 1t2dA1 LYS 312 HG2 0.02 0.05 -0.13 -0.04 1.46 1.35 1t2dA1 LYS 312 HG3 0.01 -0.06 0.06 -0.04 1.46 1.44 1t2dA1 LYS 312 HD2 0.04 -0.08 0.04 -0.04 1.69 1.65 1t2dA1 LYS 312 HD3 0.03 0.01 0.03 -0.04 1.68 1.71 1t2dA1 LYS 312 HE2 0.03 0.00 -0.00 -0.04 2.99 2.98 1t2dA1 LYS 312 HE3 0.03 -0.04 -0.00 -0.04 2.99 2.94 1t2dA1 ALA 313 H -0.00 0.41 -0.27 -0.55 8.40 7.99 1t2dA1 ALA 313 HA 0.00 0.06 0.51 -0.75 4.34 4.16 1t2dA1 ALA 313 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1t2dA1 LEU 314 H -0.01 0.23 -0.18 -0.55 8.37 7.86 1t2dA1 LEU 314 HA -0.01 0.05 0.61 -0.75 4.35 4.24 1t2dA1 LEU 314 HB2 -0.02 0.08 0.13 -0.04 1.64 1.79 1t2dA1 LEU 314 HB3 -0.02 -0.10 0.08 -0.04 1.64 1.56 1t2dA1 LEU 314 HG -0.02 0.22 0.08 -0.04 1.64 1.88 1t2dA1 LEU 314 HD13 -0.03 -0.05 -0.01 -0.04 0.93 0.81 1t2dA1 LEU 314 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 1t2dA1 ALA 315 H -0.01 0.29 -0.42 -0.55 8.40 7.72 1t2dA1 ALA 315 HA -0.01 0.01 0.20 -0.75 4.34 3.79 1t2dA1 ALA 315 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45