============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 6 1.040 -0.900 66.232 23.824 -99.200 -91.000 TRP6 6 1.020 0.939 67.673 23.493 -99.200 -91.000 HIS 17 0.900 2.243 57.010 11.362 -99.200 -91.000 HIS 38 0.900 -2.752 47.513 25.631 -99.200 -91.000 PHE 49 1.000 20.009 41.787 30.827 -99.200 -91.000 HIS 62 0.900 8.598 54.828 33.226 -99.200 -91.000 HIS 65 0.900 2.136 56.324 29.183 -99.200 -91.000 TYR 89 0.840 13.432 42.741 19.650 -99.200 -91.000 TRP 111 1.040 19.682 41.086 25.358 -99.200 -91.000 TRP6 111 1.020 17.999 42.103 24.052 -99.200 -91.000 HIS 118 0.900 18.139 48.448 13.363 -99.200 -91.000 TYR 161 0.840 25.407 62.262 35.240 -99.200 -91.000 TYR 165 0.840 27.743 59.608 31.550 -99.200 -91.000 PHE 183 1.000 7.253 67.502 33.506 -99.200 -91.000 TYR 186 0.840 16.729 74.606 32.493 -99.200 -91.000 TYR 203 0.840 -0.427 52.462 33.442 -99.200 -91.000 TYR 208 0.840 -5.877 51.758 25.355 -99.200 -91.000 HIS 220 0.900 5.856 61.725 22.153 -99.200 -91.000 TRP 235 1.040 21.282 58.217 6.321 -99.200 -91.000 TRP6 235 1.020 20.121 60.164 6.979 -99.200 -91.000 HIS 243 0.900 17.629 64.423 8.358 -99.200 -91.000 TYR 257 0.840 12.456 75.906 24.624 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ndqA1 ALA 1 HA -0.01 -0.12 0.22 -0.75 4.34 3.67 1ndqA1 ALA 1 HB3 -0.01 -0.04 0.00 -0.04 1.41 1.32 1ndqA1 GLN 2 H -0.01 0.06 -0.03 -0.55 8.47 7.94 1ndqA1 GLN 2 HA -0.05 0.19 0.52 -0.75 4.36 4.27 1ndqA1 GLN 2 HB2 -0.01 -0.03 -0.31 -0.04 2.15 1.77 1ndqA1 GLN 2 HB3 -0.01 -0.10 -0.00 -0.04 2.02 1.87 1ndqA1 GLN 2 HG2 -0.01 -0.13 -0.52 -0.04 2.40 1.70 1ndqA1 GLN 2 HG3 -0.03 0.14 -0.40 -0.04 2.39 2.06 1ndqA1 GLN 2 HE21 0.00 -0.12 0.01 -0.04 6.97 6.82 1ndqA1 GLN 2 HE22 0.01 -0.09 -0.14 -0.04 7.69 7.43 1ndqA1 SER 3 H -0.08 0.85 0.22 -0.55 8.46 8.91 1ndqA1 SER 3 HA -0.01 0.18 0.98 -0.75 4.49 4.88 1ndqA1 SER 3 HB2 -0.01 -0.07 0.01 -0.04 3.95 3.84 1ndqA1 SER 3 HB3 -0.05 0.03 -0.08 -0.04 3.93 3.78 1ndqA1 VAL 4 H 0.01 0.15 0.05 -0.55 8.24 7.90 1ndqA1 VAL 4 HA 0.00 0.26 0.96 -0.75 4.13 4.60 1ndqA1 VAL 4 HB 0.03 -0.06 0.11 -0.04 2.12 2.15 1ndqA1 VAL 4 HG13 0.02 0.02 -0.14 -0.04 0.97 0.83 1ndqA1 VAL 4 HG23 0.02 0.03 -0.17 -0.04 0.95 0.78 1ndqA1 PRO 5 HA 0.08 0.05 0.46 -0.51 4.44 4.51 1ndqA1 PRO 5 HB2 -0.07 -0.15 0.12 -0.04 2.28 2.14 1ndqA1 PRO 5 HB3 -0.01 -0.04 0.22 -0.04 2.02 2.14 1ndqA1 PRO 5 HG2 -0.05 0.17 0.15 -0.04 2.03 2.26 1ndqA1 PRO 5 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1ndqA1 PRO 5 HD2 -0.02 0.21 0.28 -0.04 3.68 4.11 1ndqA1 PRO 5 HD3 -0.02 0.32 0.21 -0.04 3.65 4.12 1ndqA1 TRP 6 H 0.29 0.18 0.25 -0.55 7.97 8.14 1ndqA1 TRP 6 HA 0.01 0.14 0.34 -0.75 4.62 4.35 1ndqA1 TRP 6 HB2 0.01 0.04 0.14 -0.04 3.23 3.38 1ndqA1 TRP 6 HB3 0.02 0.04 0.21 -0.04 3.23 3.46 1ndqA1 TRP 6 HD1 0.03 0.03 0.19 -0.04 7.22 7.43 1ndqA1 TRP 6 HE1 0.05 0.42 0.09 -0.04 10.20 10.72 1ndqA1 TRP 6 HE3 -0.01 0.02 -0.14 -0.04 7.59 7.42 1ndqA1 TRP 6 HZ2 0.02 -0.10 0.08 -0.04 7.44 7.41 1ndqA1 TRP 6 HZ3 -0.03 0.10 -0.09 -0.04 7.13 7.07 1ndqA1 TRP 6 HH2 -0.02 0.03 -0.34 -0.04 7.19 6.82 1ndqA1 GLY 7 H -0.81 0.07 -0.24 -0.55 8.43 6.90 1ndqA1 GLY 7 HA2 -1.14 0.06 0.39 -0.51 4.01 2.81 1ndqA1 GLY 7 HA3 -0.82 0.07 0.28 -0.51 4.01 3.03 1ndqA1 ILE 8 H -0.12 0.19 -0.19 -0.55 8.25 7.58 1ndqA1 ILE 8 HA 0.02 0.05 0.39 -0.75 4.18 3.89 1ndqA1 ILE 8 HB -0.02 0.16 0.08 -0.04 1.89 2.07 1ndqA1 ILE 8 HG12 -0.06 -0.18 0.13 -0.04 1.49 1.34 1ndqA1 ILE 8 HG13 -0.04 0.43 0.15 -0.04 1.21 1.71 1ndqA1 ILE 8 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.69 1ndqA1 ILE 8 HD13 -0.09 -0.03 0.02 -0.04 0.88 0.74 1ndqA1 SER 9 H -0.01 0.34 -0.26 -0.55 8.46 7.98 1ndqA1 SER 9 HA -0.02 0.03 0.57 -0.75 4.49 4.32 1ndqA1 SER 9 HB2 0.09 0.09 0.11 -0.04 3.95 4.19 1ndqA1 SER 9 HB3 0.04 -0.02 0.03 -0.04 3.93 3.94 1ndqA1 ARG 10 H -0.00 0.53 -0.01 -0.55 8.46 8.43 1ndqA1 ARG 10 HA 0.07 0.03 0.37 -0.75 4.34 4.05 1ndqA1 ARG 10 HB2 0.27 0.01 0.15 -0.04 1.90 2.30 1ndqA1 ARG 10 HB3 -0.12 0.04 0.20 -0.04 1.80 1.87 1ndqA1 ARG 10 HG2 0.28 -0.09 -0.01 -0.04 1.67 1.81 1ndqA1 ARG 10 HG3 0.05 0.05 -0.07 -0.04 1.67 1.65 1ndqA1 ARG 10 HD2 0.13 -0.01 0.00 -0.04 3.22 3.30 1ndqA1 ARG 10 HD3 0.09 0.03 0.10 -0.04 3.22 3.39 1ndqA1 VAL 11 H -0.06 0.42 -0.23 -0.55 8.24 7.82 1ndqA1 VAL 11 HA -0.03 0.32 0.72 -0.75 4.13 4.38 1ndqA1 VAL 11 HB -0.01 -0.08 0.08 -0.04 2.12 2.07 1ndqA1 VAL 11 HG13 -0.11 0.04 0.06 -0.04 0.97 0.92 1ndqA1 VAL 11 HG23 0.02 0.00 0.01 -0.04 0.95 0.95 1ndqA1 GLN 12 H -0.03 0.35 -0.70 -0.55 8.47 7.55 1ndqA1 GLN 12 HA -0.04 0.15 0.40 -0.75 4.36 4.12 1ndqA1 GLN 12 HB2 -0.03 -0.12 0.14 -0.04 2.15 2.10 1ndqA1 GLN 12 HB3 -0.03 -0.09 0.21 -0.04 2.02 2.07 1ndqA1 GLN 12 HG2 -0.01 0.11 0.02 -0.04 2.40 2.48 1ndqA1 GLN 12 HG3 -0.01 0.16 -0.37 -0.04 2.39 2.12 1ndqA1 GLN 12 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.94 1ndqA1 GLN 12 HE22 -0.02 -0.03 0.05 -0.04 7.69 7.65 1ndqA1 ALA 13 H -0.08 0.41 -0.05 -0.55 8.40 8.14 1ndqA1 ALA 13 HA -0.15 0.03 0.47 -0.75 4.34 3.93 1ndqA1 ALA 13 HB3 -0.12 0.06 0.11 -0.04 1.41 1.41 1ndqA1 PRO 14 HA -0.58 0.11 0.46 -0.51 4.44 3.92 1ndqA1 PRO 14 HB2 -0.06 0.02 -0.07 -0.04 2.28 2.12 1ndqA1 PRO 14 HB3 -0.03 0.05 0.04 -0.04 2.02 2.04 1ndqA1 PRO 14 HG2 -0.04 0.01 -0.03 -0.04 2.03 1.92 1ndqA1 PRO 14 HG3 -0.07 0.08 -0.06 -0.04 2.03 1.94 1ndqA1 PRO 14 HD2 -0.10 0.05 -0.07 -0.04 3.68 3.52 1ndqA1 PRO 14 HD3 -0.13 0.19 -0.02 -0.04 3.65 3.65 1ndqA1 ALA 15 H -0.11 0.31 -0.36 -0.55 8.40 7.69 1ndqA1 ALA 15 HA -0.03 0.04 0.46 -0.75 4.34 4.05 1ndqA1 ALA 15 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1ndqA1 ALA 16 H -0.11 0.30 -0.17 -0.55 8.40 7.87 1ndqA1 ALA 16 HA -0.00 0.08 0.45 -0.75 4.34 4.11 1ndqA1 ALA 16 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 1ndqA1 HIS 17 H -0.13 0.31 -0.17 -0.55 8.41 7.88 1ndqA1 HIS 17 HA -0.01 0.24 0.38 -0.75 4.63 4.48 1ndqA1 HIS 17 HB2 -0.00 0.07 0.11 -0.04 3.26 3.40 1ndqA1 HIS 17 HB3 -0.01 -0.08 0.00 -0.04 3.20 3.08 1ndqA1 HIS 17 HD2 -0.01 0.14 0.07 -0.04 6.97 7.12 1ndqA1 HIS 17 HE1 -0.01 0.06 -0.10 -0.04 7.75 7.65 1ndqA1 ASN 18 H 0.05 0.41 -0.35 -0.55 8.53 8.09 1ndqA1 ASN 18 HA 0.04 0.01 0.45 -0.75 4.76 4.50 1ndqA1 ASN 18 HB2 0.01 0.18 0.17 -0.04 2.88 3.20 1ndqA1 ASN 18 HB3 0.01 -0.06 0.04 -0.04 2.79 2.74 1ndqA1 ASN 18 HD21 0.01 -0.08 -0.04 -0.04 7.03 6.88 1ndqA1 ASN 18 HD22 0.00 -0.02 0.00 -0.04 7.74 7.68 1ndqA1 ARG 19 H 0.02 0.31 -0.37 -0.55 8.46 7.87 1ndqA1 ARG 19 HA 0.01 0.08 0.75 -0.75 4.34 4.42 1ndqA1 ARG 19 HB2 0.01 0.10 0.11 -0.04 1.90 2.07 1ndqA1 ARG 19 HB3 -0.00 -0.02 0.18 -0.04 1.80 1.92 1ndqA1 ARG 19 HG2 0.00 -0.08 0.01 -0.04 1.67 1.56 1ndqA1 ARG 19 HG3 0.00 0.20 0.07 -0.04 1.67 1.90 1ndqA1 ARG 19 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1ndqA1 ARG 19 HD3 -0.01 0.06 0.05 -0.04 3.22 3.28 1ndqA1 GLY 20 H 0.03 0.38 -0.59 -0.55 8.43 7.71 1ndqA1 GLY 20 HA2 0.01 -0.01 0.26 -0.51 4.01 3.76 1ndqA1 GLY 20 HA3 -0.00 0.07 0.62 -0.51 4.01 4.18 1ndqA1 LEU 21 H 0.04 0.57 -0.01 -0.55 8.37 8.42 1ndqA1 LEU 21 HA -0.00 0.12 1.05 -0.75 4.35 4.77 1ndqA1 LEU 21 HB2 0.03 0.03 0.09 -0.04 1.64 1.74 1ndqA1 LEU 21 HB3 0.00 -0.07 0.03 -0.04 1.64 1.56 1ndqA1 LEU 21 HG -0.01 0.05 -0.36 -0.04 1.64 1.28 1ndqA1 LEU 21 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 1ndqA1 LEU 21 HD23 -0.04 0.01 -0.09 -0.04 0.89 0.72 1ndqA1 THR 22 H -0.01 0.01 0.17 -0.55 8.28 7.90 1ndqA1 THR 22 HA -0.02 0.34 0.90 -0.75 4.39 4.86 1ndqA1 THR 22 HB -0.14 -0.07 0.05 -0.04 4.32 4.12 1ndqA1 THR 22 HG23 -0.12 0.03 -0.31 -0.04 1.22 0.78 1ndqA1 GLY 23 H -0.01 0.09 0.09 -0.55 8.43 8.05 1ndqA1 GLY 23 HA2 0.00 0.22 0.08 -0.51 4.01 3.80 1ndqA1 GLY 23 HA3 0.01 0.10 0.48 -0.51 4.01 4.08 1ndqA1 SER 24 H -0.01 -0.08 -0.09 -0.55 8.46 7.73 1ndqA1 SER 24 HA 0.01 0.21 0.24 -0.75 4.49 4.20 1ndqA1 SER 24 HB2 -0.01 -0.03 0.05 -0.04 3.95 3.91 1ndqA1 SER 24 HB3 -0.01 0.04 0.06 -0.04 3.93 3.98 1ndqA1 GLY 25 H 0.03 0.17 0.16 -0.55 8.43 8.25 1ndqA1 GLY 25 HA2 0.06 -0.04 0.32 -0.51 4.01 3.84 1ndqA1 GLY 25 HA3 0.03 0.10 0.45 -0.51 4.01 4.07 1ndqA1 VAL 26 H 0.07 0.40 -0.28 -0.55 8.24 7.87 1ndqA1 VAL 26 HA 0.21 0.19 0.92 -0.75 4.13 4.70 1ndqA1 VAL 26 HB 0.07 0.04 0.10 -0.04 2.12 2.29 1ndqA1 VAL 26 HG13 0.12 -0.03 -0.15 -0.04 0.97 0.86 1ndqA1 VAL 26 HG23 -0.03 0.10 -0.24 -0.04 0.95 0.74 1ndqA1 LYS 27 H 0.59 0.23 0.20 -0.55 8.42 8.88 1ndqA1 LYS 27 HA 0.22 0.24 0.86 -0.75 4.32 4.88 1ndqA1 LYS 27 HB2 -0.30 0.02 0.24 -0.04 1.87 1.78 1ndqA1 LYS 27 HB3 -0.16 -0.02 -0.04 -0.04 1.79 1.53 1ndqA1 LYS 27 HG2 0.18 -0.03 -0.10 -0.04 1.46 1.46 1ndqA1 LYS 27 HG3 0.05 0.05 -0.08 -0.04 1.46 1.45 1ndqA1 LYS 27 HD2 -0.26 0.20 -0.06 -0.04 1.69 1.54 1ndqA1 LYS 27 HD3 -0.31 -0.04 -0.11 -0.04 1.68 1.18 1ndqA1 LYS 27 HE2 0.09 -0.07 -0.07 -0.04 2.99 2.90 1ndqA1 LYS 27 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1ndqA1 VAL 28 H 0.25 0.82 0.33 -0.55 8.24 9.08 1ndqA1 VAL 28 HA 0.11 0.22 1.08 -0.75 4.13 4.79 1ndqA1 VAL 28 HB 0.11 -0.00 0.02 -0.04 2.12 2.21 1ndqA1 VAL 28 HG13 0.08 -0.03 -0.29 -0.04 0.97 0.68 1ndqA1 VAL 28 HG23 0.10 0.02 -0.28 -0.04 0.95 0.75 1ndqA1 ALA 29 H 0.12 0.68 0.34 -0.55 8.40 8.99 1ndqA1 ALA 29 HA 0.24 0.13 0.84 -0.75 4.34 4.80 1ndqA1 ALA 29 HB3 0.21 0.00 0.05 -0.04 1.41 1.63 1ndqA1 VAL 30 H 0.12 0.68 0.33 -0.55 8.24 8.81 1ndqA1 VAL 30 HA 0.07 0.16 0.96 -0.75 4.13 4.57 1ndqA1 VAL 30 HB 0.04 -0.03 0.16 -0.04 2.12 2.25 1ndqA1 VAL 30 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.78 1ndqA1 VAL 30 HG23 0.04 0.02 -0.13 -0.04 0.95 0.85 1ndqA1 LEU 31 H 0.07 0.64 0.16 -0.55 8.37 8.69 1ndqA1 LEU 31 HA 0.05 0.36 0.86 -0.75 4.35 4.86 1ndqA1 LEU 31 HB2 0.07 0.10 0.14 -0.04 1.64 1.91 1ndqA1 LEU 31 HB3 0.06 -0.09 0.01 -0.04 1.64 1.58 1ndqA1 LEU 31 HG 0.06 0.01 -0.10 -0.04 1.64 1.58 1ndqA1 LEU 31 HD13 0.11 -0.01 -0.32 -0.04 0.93 0.66 1ndqA1 LEU 31 HD23 0.06 -0.00 -0.23 -0.04 0.89 0.67 1ndqA1 ASP 32 H 0.04 0.52 0.28 -0.55 8.40 8.69 1ndqA1 ASP 32 HA 0.08 0.17 0.63 -0.75 4.63 4.76 1ndqA1 ASP 32 HB2 0.08 0.10 -0.61 -0.04 2.71 2.23 1ndqA1 ASP 32 HB3 0.07 -0.08 0.03 -0.04 2.70 2.67 1ndqA1 THR 33 H 0.10 0.10 0.13 -0.55 8.28 8.05 1ndqA1 THR 33 HA 0.01 0.33 0.54 -0.75 4.39 4.51 1ndqA1 THR 33 HB -0.00 0.01 0.09 -0.04 4.32 4.38 1ndqA1 THR 33 HG23 0.00 0.04 -0.04 -0.04 1.22 1.18 1ndqA1 GLY 34 H 0.01 -0.00 -0.51 -0.55 8.43 7.39 1ndqA1 GLY 34 HA2 -0.03 0.08 0.11 -0.51 4.01 3.65 1ndqA1 GLY 34 HA3 -0.03 0.39 0.48 -0.51 4.01 4.34 1ndqA1 ILE 35 H -0.04 0.65 0.08 -0.55 8.25 8.40 1ndqA1 ILE 35 HA -0.04 -0.03 0.52 -0.75 4.18 3.88 1ndqA1 ILE 35 HB -0.03 0.02 -0.04 -0.04 1.89 1.80 1ndqA1 ILE 35 HG12 -0.02 0.07 -0.27 -0.04 1.49 1.23 1ndqA1 ILE 35 HG13 -0.02 -0.14 -0.55 -0.04 1.21 0.46 1ndqA1 ILE 35 HG23 -0.04 0.03 -0.29 -0.04 0.93 0.60 1ndqA1 ILE 35 HD13 -0.01 0.03 -0.22 -0.04 0.88 0.63 1ndqA1 SER 36 H -0.05 0.07 0.02 -0.55 8.46 7.96 1ndqA1 SER 36 HA -0.03 0.04 0.69 -0.75 4.49 4.43 1ndqA1 SER 36 HB2 -0.04 -0.03 0.07 -0.04 3.95 3.92 1ndqA1 SER 36 HB3 -0.02 0.19 0.04 -0.04 3.93 4.10 1ndqA1 THR 38 H -0.02 0.06 0.15 -0.55 8.28 7.92 1ndqA1 THR 38 HA 0.01 0.09 0.48 -0.75 4.39 4.21 1ndqA1 THR 38 HB -0.02 -0.06 0.11 -0.04 4.32 4.31 1ndqA1 THR 38 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.11 1ndqA1 HIS 39 H 0.06 0.34 0.16 -0.55 8.41 8.43 1ndqA1 HIS 39 HA -0.05 0.10 0.62 -0.75 4.63 4.54 1ndqA1 HIS 39 HB2 -0.06 0.12 -0.40 -0.04 3.26 2.88 1ndqA1 HIS 39 HB3 -0.04 -0.03 -0.07 -0.04 3.20 3.02 1ndqA1 HIS 39 HD2 -0.13 0.05 -0.04 -0.04 6.97 6.80 1ndqA1 HIS 39 HE1 -0.22 0.05 -0.10 -0.04 7.75 7.43 1ndqA1 PRO 40 HA 0.01 0.12 0.44 -0.51 4.44 4.50 1ndqA1 PRO 40 HB2 0.03 0.06 -0.05 -0.04 2.28 2.28 1ndqA1 PRO 40 HB3 -0.02 0.05 0.11 -0.04 2.02 2.12 1ndqA1 PRO 40 HG2 -0.19 0.10 0.08 -0.04 2.03 1.98 1ndqA1 PRO 40 HG3 -0.13 0.05 0.09 -0.04 2.03 2.00 1ndqA1 PRO 40 HD2 -1.18 0.09 0.20 -0.04 3.68 2.75 1ndqA1 PRO 40 HD3 -0.34 0.11 0.18 -0.04 3.65 3.57 1ndqA1 ASP 41 H 0.68 -0.00 -0.42 -0.55 8.40 8.12 1ndqA1 ASP 41 HA 0.11 0.29 0.85 -0.75 4.63 5.13 1ndqA1 ASP 41 HB2 0.35 -0.05 -0.08 -0.04 2.71 2.89 1ndqA1 ASP 41 HB3 0.16 -0.07 0.03 -0.04 2.70 2.78 1ndqA1 LEU 42 H 0.10 0.56 -0.24 -0.55 8.37 8.25 1ndqA1 LEU 42 HA -0.00 0.28 0.87 -0.75 4.35 4.74 1ndqA1 LEU 42 HB2 0.02 -0.06 -0.07 -0.04 1.64 1.50 1ndqA1 LEU 42 HB3 -0.02 0.00 -0.15 -0.04 1.64 1.43 1ndqA1 LEU 42 HG -0.14 -0.12 -0.40 -0.04 1.64 0.94 1ndqA1 LEU 42 HD13 -0.09 0.01 -0.15 -0.04 0.93 0.66 1ndqA1 LEU 42 HD23 -0.07 0.04 -0.23 -0.04 0.89 0.59 1ndqA1 ASN 43 H -0.02 0.32 0.05 -0.55 8.53 8.34 1ndqA1 ASN 43 HA -0.02 0.09 0.72 -0.75 4.76 4.79 1ndqA1 ASN 43 HB2 -0.02 0.04 -0.03 -0.04 2.88 2.83 1ndqA1 ASN 43 HB3 -0.03 0.04 0.11 -0.04 2.79 2.87 1ndqA1 ASN 43 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.93 1ndqA1 ASN 43 HD22 -0.01 0.06 -0.02 -0.04 7.74 7.73 1ndqA1 ILE 44 H -0.04 0.16 0.04 -0.55 8.25 7.86 1ndqA1 ILE 44 HA -0.11 0.21 0.99 -0.75 4.18 4.52 1ndqA1 ILE 44 HB -0.06 -0.02 0.07 -0.04 1.89 1.84 1ndqA1 ILE 44 HG12 -0.04 0.00 -0.23 -0.04 1.49 1.18 1ndqA1 ILE 44 HG13 -0.03 -0.09 -0.36 -0.04 1.21 0.69 1ndqA1 ILE 44 HG23 -0.08 -0.02 -0.06 -0.04 0.93 0.73 1ndqA1 ILE 44 HD13 -0.03 0.04 -0.33 -0.04 0.88 0.52 1ndqA1 ARG 45 H -0.32 0.66 0.33 -0.55 8.46 8.58 1ndqA1 ARG 45 HA -0.15 0.08 0.48 -0.75 4.34 3.99 1ndqA1 ARG 45 HB2 -1.10 0.06 -0.09 -0.04 1.90 0.73 1ndqA1 ARG 45 HB3 -0.31 -0.01 -0.01 -0.04 1.80 1.43 1ndqA1 ARG 45 HG2 -0.18 -0.10 0.05 -0.04 1.67 1.39 1ndqA1 ARG 45 HG3 -0.07 0.02 -0.01 -0.04 1.67 1.56 1ndqA1 ARG 45 HD2 -0.07 0.00 -0.06 -0.04 3.22 3.05 1ndqA1 ARG 45 HD3 -0.12 -0.13 -0.50 -0.04 3.22 2.44 1ndqA1 GLY 46 H -0.29 0.25 0.12 -0.55 8.43 7.96 1ndqA1 GLY 46 HA2 0.00 0.04 0.23 -0.51 4.01 3.77 1ndqA1 GLY 46 HA3 0.13 0.15 0.60 -0.51 4.01 4.38 1ndqA1 GLY 47 H 0.19 0.34 0.21 -0.55 8.43 8.63 1ndqA1 GLY 47 HA2 -0.09 -0.01 0.14 -0.51 4.01 3.54 1ndqA1 GLY 47 HA3 -0.09 0.32 0.74 -0.51 4.01 4.46 1ndqA1 ALA 48 H -0.47 0.49 0.38 -0.55 8.40 8.26 1ndqA1 ALA 48 HA -0.38 0.11 0.64 -0.75 4.34 3.95 1ndqA1 ALA 48 HB3 -1.00 0.03 -0.09 -0.04 1.41 0.31 1ndqA1 SER 49 H -0.49 0.24 0.14 -0.55 8.46 7.81 1ndqA1 SER 49 HA -0.27 0.13 1.32 -0.75 4.49 4.92 1ndqA1 SER 49 HB2 -0.17 0.06 -0.16 -0.04 3.95 3.64 1ndqA1 SER 49 HB3 -0.22 -0.00 0.07 -0.04 3.93 3.74 1ndqA1 PHE 50 H -0.00 0.81 0.27 -0.55 8.34 8.87 1ndqA1 PHE 50 HA -0.04 0.23 0.89 -0.75 4.62 4.94 1ndqA1 PHE 50 HB2 -0.04 0.04 0.03 -0.04 3.15 3.13 1ndqA1 PHE 50 HB3 -0.02 -0.08 0.15 -0.04 3.06 3.06 1ndqA1 PHE 50 HD2 -0.08 -0.01 -0.19 -0.04 7.28 6.96 1ndqA1 PHE 50 HE2 -0.22 -0.01 -0.15 -0.04 7.38 6.96 1ndqA1 PHE 50 HZ 0.02 0.02 -0.12 -0.04 7.32 7.20 1ndqA1 VAL 51 H -0.04 0.15 -0.07 -0.55 8.24 7.74 1ndqA1 VAL 51 HA 0.03 0.10 0.69 -0.75 4.13 4.19 1ndqA1 VAL 51 HB -0.03 0.07 0.03 -0.04 2.12 2.15 1ndqA1 VAL 51 HG13 -0.01 0.00 -0.21 -0.04 0.97 0.72 1ndqA1 VAL 51 HG23 0.00 0.06 -0.41 -0.04 0.95 0.57 1ndqA1 PRO 52 HA -0.00 0.04 0.37 -0.51 4.44 4.33 1ndqA1 PRO 52 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 1ndqA1 PRO 52 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1ndqA1 PRO 52 HG2 0.01 -0.01 0.08 -0.04 2.03 2.08 1ndqA1 PRO 52 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 1ndqA1 PRO 52 HD2 0.01 0.03 0.18 -0.04 3.68 3.86 1ndqA1 PRO 52 HD3 0.03 0.28 0.29 -0.04 3.65 4.22 1ndqA1 GLY 53 H -0.02 0.15 0.14 -0.55 8.43 8.15 1ndqA1 GLY 53 HA2 -0.02 0.01 0.32 -0.51 4.01 3.81 1ndqA1 GLY 53 HA3 -0.01 0.07 0.38 -0.51 4.01 3.93 1ndqA1 GLU 54 H -0.03 0.47 -0.50 -0.55 8.60 7.99 1ndqA1 GLU 54 HA -0.03 0.13 0.75 -0.75 4.29 4.39 1ndqA1 GLU 54 HB2 -0.04 -0.01 0.14 -0.04 2.09 2.13 1ndqA1 GLU 54 HB3 -0.04 0.01 0.08 -0.04 1.99 2.00 1ndqA1 GLU 54 HG2 -0.02 0.09 -0.19 -0.04 2.34 2.18 1ndqA1 GLU 54 HG3 -0.02 0.01 -0.19 -0.04 2.34 2.09 1ndqA1 PRO 55 HA -0.09 0.12 0.44 -0.51 4.44 4.40 1ndqA1 PRO 55 HB2 -0.05 0.03 -0.01 -0.04 2.28 2.21 1ndqA1 PRO 55 HB3 -0.05 0.01 0.05 -0.04 2.02 2.00 1ndqA1 PRO 55 HG2 -0.04 -0.00 -0.03 -0.04 2.03 1.92 1ndqA1 PRO 55 HG3 -0.03 0.05 -0.00 -0.04 2.03 2.01 1ndqA1 PRO 55 HD2 -0.04 0.13 0.07 -0.04 3.68 3.81 1ndqA1 PRO 55 HD3 -0.04 0.10 -0.28 -0.04 3.65 3.40 1ndqA1 SER 56 H -0.06 0.04 -0.29 -0.55 8.46 7.61 1ndqA1 SER 56 HA -0.07 0.22 0.79 -0.75 4.49 4.68 1ndqA1 SER 56 HB2 -0.04 -0.03 0.11 -0.04 3.95 3.94 1ndqA1 SER 56 HB3 -0.04 0.04 0.02 -0.04 3.93 3.91 1ndqA1 THR 57 H -0.07 0.14 0.09 -0.55 8.28 7.90 1ndqA1 THR 57 HA -0.09 0.22 0.72 -0.75 4.39 4.49 1ndqA1 THR 57 HB -0.08 -0.07 0.07 -0.04 4.32 4.20 1ndqA1 THR 57 HG23 -0.14 0.02 -0.29 -0.04 1.22 0.76 1ndqA1 GLN 59 H -0.05 -0.01 -0.18 -0.55 8.47 7.68 1ndqA1 GLN 59 HA -0.04 0.26 0.26 -0.75 4.36 4.08 1ndqA1 GLN 59 HB2 -0.04 0.02 -0.06 -0.04 2.15 2.03 1ndqA1 GLN 59 HB3 -0.04 -0.07 0.02 -0.04 2.02 1.89 1ndqA1 GLN 59 HG2 -0.04 -0.06 0.03 -0.04 2.40 2.29 1ndqA1 GLN 59 HG3 -0.03 0.05 0.02 -0.04 2.39 2.39 1ndqA1 GLN 59 HE21 -0.03 -0.02 0.06 -0.04 6.97 6.94 1ndqA1 GLN 59 HE22 -0.03 0.02 0.00 -0.04 7.69 7.65 1ndqA1 ASP 60 H -0.05 0.10 -0.12 -0.55 8.40 7.79 1ndqA1 ASP 60 HA -0.04 0.45 0.62 -0.75 4.63 4.91 1ndqA1 ASP 60 HB2 -0.05 0.01 -0.54 -0.04 2.71 2.09 1ndqA1 ASP 60 HB3 -0.08 0.03 0.05 -0.04 2.70 2.66 1ndqA1 GLY 61 H -0.04 0.35 0.14 -0.55 8.43 8.33 1ndqA1 GLY 61 HA2 -0.04 0.21 0.70 -0.51 4.01 4.37 1ndqA1 GLY 61 HA3 -0.03 0.03 0.34 -0.51 4.01 3.84 1ndqA1 ASN 62 H -0.05 -0.15 -0.30 -0.55 8.53 7.48 1ndqA1 ASN 62 HA -0.02 0.34 0.92 -0.75 4.76 5.25 1ndqA1 ASN 62 HB2 -0.02 0.14 0.07 -0.04 2.88 3.03 1ndqA1 ASN 62 HB3 -0.00 -0.25 0.14 -0.04 2.79 2.63 1ndqA1 ASN 62 HD21 -0.01 -0.01 -0.09 -0.04 7.03 6.88 1ndqA1 ASN 62 HD22 -0.02 0.57 0.02 -0.04 7.74 8.27 1ndqA1 GLY 63 H -0.09 -0.08 -0.01 -0.55 8.43 7.70 1ndqA1 GLY 63 HA2 -0.48 0.03 0.34 -0.51 4.01 3.38 1ndqA1 GLY 63 HA3 -0.63 0.36 0.80 -0.51 4.01 4.04 1ndqA1 HIS 64 H 0.09 0.14 -0.09 -0.55 8.41 8.01 1ndqA1 HIS 64 HA 0.07 0.15 0.25 -0.75 4.63 4.35 1ndqA1 HIS 64 HB2 0.01 0.10 0.08 -0.04 3.26 3.41 1ndqA1 HIS 64 HB3 0.00 -0.13 0.13 -0.04 3.20 3.16 1ndqA1 HIS 64 HD2 0.00 0.02 -0.00 -0.04 6.97 6.94 1ndqA1 HIS 64 HE1 0.03 0.40 0.15 -0.04 7.75 8.29 1ndqA1 GLY 65 H 0.08 -0.03 -0.10 -0.55 8.43 7.83 1ndqA1 GLY 65 HA2 0.02 0.09 0.39 -0.51 4.01 4.01 1ndqA1 GLY 65 HA3 0.03 0.20 0.31 -0.51 4.01 4.04 1ndqA1 THR 66 H -0.04 -0.03 -0.18 -0.55 8.28 7.47 1ndqA1 THR 66 HA -0.05 0.06 0.45 -0.75 4.39 4.10 1ndqA1 THR 66 HB -0.12 0.18 0.01 -0.04 4.32 4.35 1ndqA1 THR 66 HG23 -0.09 0.04 -0.34 -0.04 1.22 0.80 1ndqA1 HIS 67 H 0.08 0.31 -0.29 -0.55 8.41 7.96 1ndqA1 HIS 67 HA 0.02 0.23 0.46 -0.75 4.63 4.59 1ndqA1 HIS 67 HB2 0.24 0.06 0.04 -0.04 3.26 3.56 1ndqA1 HIS 67 HB3 -0.01 0.02 0.09 -0.04 3.20 3.26 1ndqA1 HIS 67 HD2 0.11 -0.00 -0.22 -0.04 6.97 6.81 1ndqA1 HIS 67 HE1 0.02 -0.04 -0.17 -0.04 7.75 7.51 1ndqA1 VAL 68 H -0.01 0.53 0.01 -0.55 8.24 8.22 1ndqA1 VAL 68 HA -0.03 0.05 0.45 -0.75 4.13 3.85 1ndqA1 VAL 68 HB -0.06 0.02 0.17 -0.04 2.12 2.21 1ndqA1 VAL 68 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1ndqA1 VAL 68 HG23 -0.22 0.06 0.03 -0.04 0.95 0.78 1ndqA1 ALA 69 H -0.04 0.52 -0.32 -0.55 8.40 8.01 1ndqA1 ALA 69 HA -0.03 0.02 0.31 -0.75 4.34 3.88 1ndqA1 ALA 69 HB3 -0.04 0.03 0.02 -0.04 1.41 1.37 1ndqA1 GLY 70 H -0.12 0.47 -0.22 -0.55 8.43 8.02 1ndqA1 GLY 70 HA2 -0.10 0.06 0.36 -0.51 4.01 3.83 1ndqA1 GLY 70 HA3 -0.15 -0.08 0.33 -0.51 4.01 3.59 1ndqA1 THR 71 H -0.16 0.40 -0.33 -0.55 8.28 7.64 1ndqA1 THR 71 HA -0.21 0.09 0.49 -0.75 4.39 4.00 1ndqA1 THR 71 HB -0.19 0.12 0.10 -0.04 4.32 4.30 1ndqA1 THR 71 HG23 -0.64 0.02 -0.15 -0.04 1.22 0.41 1ndqA1 ILE 72 H -0.10 0.30 -0.27 -0.55 8.25 7.63 1ndqA1 ILE 72 HA -0.07 0.06 0.50 -0.75 4.18 3.91 1ndqA1 ILE 72 HB -0.03 0.13 0.10 -0.04 1.89 2.06 1ndqA1 ILE 72 HG12 -0.02 0.00 0.03 -0.04 1.49 1.46 1ndqA1 ILE 72 HG13 -0.05 0.07 0.03 -0.04 1.21 1.23 1ndqA1 ILE 72 HG23 0.01 0.00 -0.20 -0.04 0.93 0.70 1ndqA1 ILE 72 HD13 0.02 -0.03 -0.12 -0.04 0.88 0.71 1ndqA1 ALA 73 H -0.06 0.38 -0.07 -0.55 8.40 8.11 1ndqA1 ALA 73 HA -0.03 0.16 0.54 -0.75 4.34 4.25 1ndqA1 ALA 73 HB3 -0.02 0.01 -0.10 -0.04 1.41 1.26 1ndqA1 ALA 74 H -0.06 0.35 0.02 -0.55 8.40 8.17 1ndqA1 ALA 74 HA -0.03 0.15 0.60 -0.75 4.34 4.30 1ndqA1 ALA 74 HB3 -0.03 -0.06 -0.07 -0.04 1.41 1.21 1ndqA1 LEU 75 H 0.01 0.42 0.28 -0.55 8.37 8.54 1ndqA1 LEU 75 HA -0.02 0.18 0.35 -0.75 4.35 4.10 1ndqA1 LEU 75 HB2 0.02 -0.08 -0.00 -0.04 1.64 1.53 1ndqA1 LEU 75 HB3 -0.00 0.01 -0.06 -0.04 1.64 1.55 1ndqA1 LEU 75 HG 0.01 0.07 -0.29 -0.04 1.64 1.39 1ndqA1 LEU 75 HD13 0.02 -0.00 -0.22 -0.04 0.93 0.68 1ndqA1 LEU 75 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.85 1ndqA1 ASN 76 H -0.04 0.18 0.15 -0.55 8.53 8.27 1ndqA1 ASN 76 HA -0.02 0.13 0.73 -0.75 4.76 4.85 1ndqA1 ASN 76 HB2 -0.10 0.03 0.12 -0.04 2.88 2.88 1ndqA1 ASN 76 HB3 -0.06 -0.03 0.18 -0.04 2.79 2.84 1ndqA1 ASN 76 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.91 1ndqA1 ASN 76 HD22 -0.12 0.00 -0.02 -0.04 7.74 7.57 1ndqA1 ASN 77 H -0.00 0.36 0.16 -0.55 8.53 8.50 1ndqA1 ASN 77 HA -0.00 0.10 0.56 -0.75 4.76 4.67 1ndqA1 ASN 77 HB2 0.01 -0.22 0.16 -0.04 2.88 2.79 1ndqA1 ASN 77 HB3 0.00 0.15 -0.20 -0.04 2.79 2.71 1ndqA1 ASN 77 HD21 0.05 0.01 -0.08 -0.04 7.03 6.96 1ndqA1 ASN 77 HD22 0.02 0.01 -0.11 -0.04 7.74 7.62 1ndqA1 SER 78 H 0.01 0.12 0.08 -0.55 8.46 8.12 1ndqA1 SER 78 HA 0.00 0.21 0.81 -0.75 4.49 4.76 1ndqA1 SER 78 HB2 0.01 -0.06 0.08 -0.04 3.95 3.93 1ndqA1 SER 78 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 1ndqA1 ILE 79 H 0.02 0.10 -0.27 -0.55 8.25 7.54 1ndqA1 ILE 79 HA -0.00 0.43 0.70 -0.75 4.18 4.55 1ndqA1 ILE 79 HB 0.08 -0.06 0.02 -0.04 1.89 1.89 1ndqA1 ILE 79 HG12 0.05 -0.10 -0.09 -0.04 1.49 1.31 1ndqA1 ILE 79 HG13 0.09 0.05 -0.27 -0.04 1.21 1.03 1ndqA1 ILE 79 HG23 0.03 -0.01 -0.20 -0.04 0.93 0.71 1ndqA1 ILE 79 HD13 0.09 0.02 -0.19 -0.04 0.88 0.76 1ndqA1 GLY 80 H -0.09 0.16 0.13 -0.55 8.43 8.08 1ndqA1 GLY 80 HA2 -0.76 -0.03 0.30 -0.51 4.01 3.01 1ndqA1 GLY 80 HA3 -0.01 -0.07 0.27 -0.51 4.01 3.68 1ndqA1 VAL 81 H 0.01 0.02 0.14 -0.55 8.24 7.87 1ndqA1 VAL 81 HA -0.06 0.42 0.99 -0.75 4.13 4.72 1ndqA1 VAL 81 HB -0.04 -0.04 0.18 -0.04 2.12 2.18 1ndqA1 VAL 81 HG13 -0.10 -0.04 -0.29 -0.04 0.97 0.50 1ndqA1 VAL 81 HG23 0.03 -0.03 -0.11 -0.04 0.95 0.80 1ndqA1 LEU 82 H -0.02 0.17 0.21 -0.55 8.37 8.18 1ndqA1 LEU 82 HA -0.00 0.25 0.58 -0.75 4.35 4.43 1ndqA1 LEU 82 HB2 0.01 0.08 -0.17 -0.04 1.64 1.52 1ndqA1 LEU 82 HB3 0.02 -0.12 0.05 -0.04 1.64 1.55 1ndqA1 LEU 82 HG 0.12 0.21 -0.28 -0.04 1.64 1.65 1ndqA1 LEU 82 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.83 1ndqA1 LEU 82 HD23 0.14 -0.04 -0.10 -0.04 0.89 0.84 1ndqA1 GLY 83 H -0.02 0.63 0.05 -0.55 8.43 8.55 1ndqA1 GLY 83 HA2 -0.06 0.16 0.46 -0.51 4.01 4.06 1ndqA1 GLY 83 HA3 -0.03 -0.07 -0.08 -0.51 4.01 3.32 1ndqA1 VAL 84 H -0.05 0.50 0.20 -0.55 8.24 8.33 1ndqA1 VAL 84 HA 0.08 -0.02 0.53 -0.75 4.13 3.96 1ndqA1 VAL 84 HB -0.01 -0.01 0.19 -0.04 2.12 2.25 1ndqA1 VAL 84 HG13 0.04 0.01 -0.21 -0.04 0.97 0.77 1ndqA1 VAL 84 HG23 -0.04 0.02 0.14 -0.04 0.95 1.02 1ndqA1 ALA 85 H 0.01 0.61 -0.08 -0.55 8.40 8.40 1ndqA1 ALA 85 HA 0.03 0.16 0.73 -0.75 4.34 4.51 1ndqA1 ALA 85 HB3 0.03 -0.00 0.01 -0.04 1.41 1.40 1ndqA1 PRO 86 HA -0.04 0.07 0.17 -0.51 4.44 4.13 1ndqA1 PRO 86 HB2 -0.10 -0.17 0.09 -0.04 2.28 2.06 1ndqA1 PRO 86 HB3 -0.08 0.17 0.08 -0.04 2.02 2.15 1ndqA1 PRO 86 HG2 -0.30 -0.03 0.01 -0.04 2.03 1.66 1ndqA1 PRO 86 HG3 -0.38 0.05 -0.01 -0.04 2.03 1.65 1ndqA1 PRO 86 HD2 -0.22 0.07 0.17 -0.04 3.68 3.66 1ndqA1 PRO 86 HD3 -0.09 0.35 -0.51 -0.04 3.65 3.36 1ndqA1 SER 87 H -0.05 0.58 -0.35 -0.55 8.46 8.09 1ndqA1 SER 87 HA -0.03 0.21 0.94 -0.75 4.49 4.86 1ndqA1 SER 87 HB2 -0.03 -0.11 -0.37 -0.04 3.95 3.40 1ndqA1 SER 87 HB3 -0.02 -0.09 0.00 -0.04 3.93 3.79 1ndqA1 ALA 88 H -0.00 0.46 -0.08 -0.55 8.40 8.24 1ndqA1 ALA 88 HA 0.04 0.25 0.47 -0.75 4.34 4.36 1ndqA1 ALA 88 HB3 0.04 -0.03 0.05 -0.04 1.41 1.43 1ndqA1 GLU 89 H 0.10 0.68 0.35 -0.55 8.60 9.18 1ndqA1 GLU 89 HA 0.01 0.11 0.78 -0.75 4.29 4.43 1ndqA1 GLU 89 HB2 0.23 0.00 0.10 -0.04 2.09 2.38 1ndqA1 GLU 89 HB3 0.16 -0.06 -0.02 -0.04 1.99 2.02 1ndqA1 GLU 89 HG2 0.04 0.02 0.00 -0.04 2.34 2.36 1ndqA1 GLU 89 HG3 0.07 0.04 0.01 -0.04 2.34 2.42 1ndqA1 LEU 90 H -0.07 0.27 0.20 -0.55 8.37 8.23 1ndqA1 LEU 90 HA 0.09 0.24 0.66 -0.75 4.35 4.59 1ndqA1 LEU 90 HB2 -0.04 0.26 0.21 -0.04 1.64 2.03 1ndqA1 LEU 90 HB3 -0.06 -0.17 0.04 -0.04 1.64 1.41 1ndqA1 LEU 90 HG 0.01 -0.11 -0.08 -0.04 1.64 1.42 1ndqA1 LEU 90 HD13 0.04 0.05 -0.13 -0.04 0.93 0.85 1ndqA1 LEU 90 HD23 -0.03 0.03 -0.10 -0.04 0.89 0.75 1ndqA1 TYR 91 H 0.28 0.63 0.35 -0.55 8.29 9.00 1ndqA1 TYR 91 HA 0.07 0.23 1.00 -0.75 4.56 5.10 1ndqA1 TYR 91 HB2 0.22 -0.03 -0.03 -0.04 3.06 3.18 1ndqA1 TYR 91 HB3 0.25 -0.04 -0.25 -0.04 2.98 2.90 1ndqA1 TYR 91 HD2 0.22 0.01 -0.33 -0.04 7.15 7.00 1ndqA1 TYR 91 HE2 0.09 0.05 -0.21 -0.04 6.85 6.73 1ndqA1 ALA 92 H 0.01 0.80 0.39 -0.55 8.40 9.06 1ndqA1 ALA 92 HA 0.01 0.12 0.73 -0.75 4.34 4.44 1ndqA1 ALA 92 HB3 -0.04 -0.03 0.06 -0.04 1.41 1.36 1ndqA1 VAL 93 H -0.01 0.67 0.28 -0.55 8.24 8.63 1ndqA1 VAL 93 HA -0.26 0.18 0.97 -0.75 4.13 4.26 1ndqA1 VAL 93 HB 0.02 -0.05 0.04 -0.04 2.12 2.08 1ndqA1 VAL 93 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.79 1ndqA1 VAL 93 HG23 -0.15 0.03 -0.21 -0.04 0.95 0.58 1ndqA1 LYS 94 H -0.13 0.71 0.31 -0.55 8.42 8.75 1ndqA1 LYS 94 HA -0.01 0.08 0.56 -0.75 4.32 4.20 1ndqA1 LYS 94 HB2 -0.07 0.01 0.05 -0.04 1.87 1.82 1ndqA1 LYS 94 HB3 -0.09 -0.10 0.30 -0.04 1.79 1.86 1ndqA1 LYS 94 HG2 -0.02 -0.05 -0.22 -0.04 1.46 1.13 1ndqA1 LYS 94 HG3 -0.02 -0.05 -0.27 -0.04 1.46 1.07 1ndqA1 LYS 94 HD2 -0.07 0.20 0.07 -0.04 1.69 1.84 1ndqA1 LYS 94 HD3 -0.04 -0.11 -0.02 -0.04 1.68 1.47 1ndqA1 LYS 94 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.94 1ndqA1 LYS 94 HE3 -0.05 -0.02 -0.16 -0.04 2.99 2.72 1ndqA1 VAL 95 H 0.03 0.45 0.37 -0.55 8.24 8.54 1ndqA1 VAL 95 HA 0.08 0.14 0.78 -0.75 4.13 4.38 1ndqA1 VAL 95 HB 0.04 -0.13 -0.28 -0.04 2.12 1.70 1ndqA1 VAL 95 HG13 0.07 0.06 -0.28 -0.04 0.97 0.78 1ndqA1 VAL 95 HG23 0.04 0.01 -0.32 -0.04 0.95 0.64 1ndqA1 LEU 96 H 0.02 0.36 0.11 -0.55 8.37 8.32 1ndqA1 LEU 96 HA 0.00 0.16 0.68 -0.75 4.35 4.44 1ndqA1 LEU 96 HB2 -0.00 -0.10 -0.33 -0.04 1.64 1.16 1ndqA1 LEU 96 HB3 -0.02 0.00 -0.40 -0.04 1.64 1.18 1ndqA1 LEU 96 HG 0.02 -0.06 -0.39 -0.04 1.64 1.17 1ndqA1 LEU 96 HD13 -0.02 0.01 -0.14 -0.04 0.93 0.74 1ndqA1 LEU 96 HD23 -0.00 0.04 -0.30 -0.04 0.89 0.58 1ndqA1 GLY 97 H -0.01 0.82 0.27 -0.55 8.43 8.96 1ndqA1 GLY 97 HA2 -0.01 0.19 0.62 -0.51 4.01 4.30 1ndqA1 GLY 97 HA3 -0.01 0.04 0.39 -0.51 4.01 3.93 1ndqA1 ALA 98 H -0.02 0.23 0.15 -0.55 8.40 8.22 1ndqA1 ALA 98 HA -0.02 -0.01 0.29 -0.75 4.34 3.84 1ndqA1 ALA 98 HB3 -0.02 0.06 0.07 -0.04 1.41 1.49 1ndqA1 SER 99 H -0.02 0.03 -0.34 -0.55 8.46 7.59 1ndqA1 SER 99 HA -0.02 0.21 0.56 -0.75 4.49 4.48 1ndqA1 SER 99 HB2 -0.02 0.06 0.13 -0.04 3.95 4.08 1ndqA1 SER 99 HB3 -0.01 0.03 0.06 -0.04 3.93 3.97 1ndqA1 GLY 100 H -0.03 0.62 -0.43 -0.55 8.43 8.04 1ndqA1 GLY 100 HA2 -0.08 -0.05 0.24 -0.51 4.01 3.61 1ndqA1 GLY 100 HA3 -0.10 0.10 0.45 -0.51 4.01 3.96 1ndqA1 SER 101 H -0.03 -0.00 -0.21 -0.55 8.46 7.67 1ndqA1 SER 101 HA -0.03 0.24 0.96 -0.75 4.49 4.91 1ndqA1 SER 101 HB2 -0.01 0.06 0.06 -0.04 3.95 4.02 1ndqA1 SER 101 HB3 -0.02 0.10 -0.14 -0.04 3.93 3.82 1ndqA1 GLY 102 H -0.01 0.28 0.21 -0.55 8.43 8.37 1ndqA1 GLY 102 HA2 0.00 0.10 0.63 -0.51 4.01 4.23 1ndqA1 GLY 102 HA3 0.01 0.27 0.50 -0.51 4.01 4.27 1ndqA1 SER 103 H 0.01 0.20 0.24 -0.55 8.46 8.37 1ndqA1 SER 103 HA 0.01 0.28 1.00 -0.75 4.49 5.02 1ndqA1 SER 103 HB2 0.01 -0.05 0.17 -0.04 3.95 4.04 1ndqA1 SER 103 HB3 0.01 0.14 0.05 -0.04 3.93 4.09 1ndqA1 VAL 104 H 0.01 0.24 0.18 -0.55 8.24 8.12 1ndqA1 VAL 104 HA 0.02 0.13 0.38 -0.75 4.13 3.91 1ndqA1 VAL 104 HB 0.02 -0.00 0.08 -0.04 2.12 2.17 1ndqA1 VAL 104 HG13 0.01 0.03 0.09 -0.04 0.97 1.05 1ndqA1 VAL 104 HG23 0.00 -0.02 -0.18 -0.04 0.95 0.71 1ndqA1 SER 105 H 0.01 0.07 -0.20 -0.55 8.46 7.79 1ndqA1 SER 105 HA -0.01 0.09 0.39 -0.75 4.49 4.21 1ndqA1 SER 105 HB2 0.00 0.02 0.09 -0.04 3.95 4.02 1ndqA1 SER 105 HB3 0.01 -0.05 0.08 -0.04 3.93 3.93 1ndqA1 SER 106 H 0.01 0.03 -0.22 -0.55 8.46 7.74 1ndqA1 SER 106 HA 0.04 0.15 0.41 -0.75 4.49 4.33 1ndqA1 SER 106 HB2 0.03 -0.23 0.25 -0.04 3.95 3.96 1ndqA1 SER 106 HB3 0.05 0.10 0.02 -0.04 3.93 4.06 1ndqA1 ILE 107 H 0.01 0.46 -0.08 -0.55 8.25 8.09 1ndqA1 ILE 107 HA 0.01 0.04 0.36 -0.75 4.18 3.83 1ndqA1 ILE 107 HB 0.02 -0.01 0.10 -0.04 1.89 1.96 1ndqA1 ILE 107 HG12 0.03 0.01 -0.13 -0.04 1.49 1.35 1ndqA1 ILE 107 HG13 0.02 0.03 -0.06 -0.04 1.21 1.16 1ndqA1 ILE 107 HG23 0.04 0.00 -0.17 -0.04 0.93 0.77 1ndqA1 ILE 107 HD13 0.03 -0.02 -0.25 -0.04 0.88 0.60 1ndqA1 ALA 108 H -0.02 0.66 -0.18 -0.55 8.40 8.31 1ndqA1 ALA 108 HA -0.02 0.01 0.37 -0.75 4.34 3.94 1ndqA1 ALA 108 HB3 -0.02 0.00 0.02 -0.04 1.41 1.36 1ndqA1 GLN 109 H -0.13 0.49 -0.20 -0.55 8.47 8.09 1ndqA1 GLN 109 HA -0.23 0.02 0.41 -0.75 4.36 3.80 1ndqA1 GLN 109 HB2 -0.44 0.09 0.10 -0.04 2.15 1.87 1ndqA1 GLN 109 HB3 -0.76 -0.02 0.01 -0.04 2.02 1.20 1ndqA1 GLN 109 HG2 -0.09 -0.05 0.02 -0.04 2.40 2.24 1ndqA1 GLN 109 HG3 -0.08 0.27 0.14 -0.04 2.39 2.67 1ndqA1 GLN 109 HE21 0.07 -0.01 -0.09 -0.04 6.97 6.90 1ndqA1 GLN 109 HE22 0.01 0.01 -0.44 -0.04 7.69 7.23 1ndqA1 GLY 110 H -0.25 0.48 -0.30 -0.55 8.43 7.82 1ndqA1 GLY 110 HA2 -0.24 0.02 0.36 -0.51 4.01 3.64 1ndqA1 GLY 110 HA3 -0.05 0.04 0.19 -0.51 4.01 3.68 1ndqA1 LEU 111 H -0.04 0.50 -0.14 -0.55 8.37 8.15 1ndqA1 LEU 111 HA 0.06 0.01 0.35 -0.75 4.35 4.02 1ndqA1 LEU 111 HB2 -0.00 0.07 0.09 -0.04 1.64 1.76 1ndqA1 LEU 111 HB3 0.02 0.06 -0.13 -0.04 1.64 1.54 1ndqA1 LEU 111 HG 0.04 -0.00 -0.07 -0.04 1.64 1.56 1ndqA1 LEU 111 HD13 0.04 -0.03 -0.19 -0.04 0.93 0.71 1ndqA1 LEU 111 HD23 0.05 0.01 -0.09 -0.04 0.89 0.81 1ndqA1 GLU 112 H -0.05 0.53 -0.20 -0.55 8.60 8.34 1ndqA1 GLU 112 HA -0.01 0.04 0.43 -0.75 4.29 3.99 1ndqA1 GLU 112 HB2 -0.07 0.11 0.12 -0.04 2.09 2.21 1ndqA1 GLU 112 HB3 -0.02 -0.03 -0.02 -0.04 1.99 1.89 1ndqA1 GLU 112 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.25 1ndqA1 GLU 112 HG3 -0.06 0.04 -0.06 -0.04 2.34 2.22 1ndqA1 TRP 113 H 0.10 0.53 -0.19 -0.55 7.97 7.86 1ndqA1 TRP 113 HA -0.00 0.02 0.34 -0.75 4.62 4.22 1ndqA1 TRP 113 HB2 0.06 0.02 0.05 -0.04 3.23 3.32 1ndqA1 TRP 113 HB3 0.04 0.10 0.08 -0.04 3.23 3.40 1ndqA1 TRP 113 HD1 0.26 -0.01 -0.06 -0.04 7.22 7.37 1ndqA1 TRP 113 HE1 0.08 0.02 -0.09 -0.04 10.20 10.16 1ndqA1 TRP 113 HE3 0.04 0.08 -0.39 -0.04 7.59 7.28 1ndqA1 TRP 113 HZ2 0.07 0.04 -0.15 -0.04 7.44 7.36 1ndqA1 TRP 113 HZ3 -0.03 -0.02 -0.20 -0.04 7.13 6.83 1ndqA1 TRP 113 HH2 0.01 -0.01 -0.22 -0.04 7.19 6.94 1ndqA1 ALA 114 H 0.31 0.53 -0.24 -0.55 8.40 8.45 1ndqA1 ALA 114 HA 0.06 0.00 0.29 -0.75 4.34 3.95 1ndqA1 ALA 114 HB3 0.15 0.01 -0.01 -0.04 1.41 1.52 1ndqA1 GLY 115 H -0.00 0.49 -0.19 -0.55 8.43 8.18 1ndqA1 GLY 115 HA2 -0.07 0.08 0.38 -0.51 4.01 3.89 1ndqA1 GLY 115 HA3 -0.04 0.02 0.29 -0.51 4.01 3.77 1ndqA1 ASN 116 H -0.13 0.51 -0.18 -0.55 8.53 8.18 1ndqA1 ASN 116 HA -0.13 0.04 0.43 -0.75 4.76 4.34 1ndqA1 ASN 116 HB2 -0.16 0.05 0.10 -0.04 2.88 2.84 1ndqA1 ASN 116 HB3 -0.19 -0.05 -0.05 -0.04 2.79 2.45 1ndqA1 ASN 116 HD21 -0.02 -0.08 -0.05 -0.04 7.03 6.84 1ndqA1 ASN 116 HD22 -0.02 -0.03 -0.15 -0.04 7.74 7.51 1ndqA1 ASN 117 H -0.50 0.44 -0.35 -0.55 8.53 7.57 1ndqA1 ASN 117 HA -0.39 0.19 0.93 -0.75 4.76 4.73 1ndqA1 ASN 117 HB2 -1.45 0.01 0.01 -0.04 2.88 1.41 1ndqA1 ASN 117 HB3 -0.78 -0.06 0.11 -0.04 2.79 2.02 1ndqA1 ASN 117 HD21 -1.10 -0.12 -0.09 -0.04 7.03 5.68 1ndqA1 ASN 117 HD22 -1.75 0.59 0.03 -0.04 7.74 6.56 1ndqA1 GLY 118 H -0.24 0.35 -0.37 -0.55 8.43 7.63 1ndqA1 GLY 118 HA2 -0.18 0.10 0.23 -0.51 4.01 3.65 1ndqA1 GLY 118 HA3 -0.22 -0.02 0.16 -0.51 4.01 3.42 1ndqA1 MET 119 H -0.25 0.37 -0.17 -0.55 8.47 7.86 1ndqA1 MET 119 HA -0.30 0.00 0.42 -0.75 4.52 3.90 1ndqA1 MET 119 HB2 -0.05 -0.05 -0.15 -0.04 2.15 1.85 1ndqA1 MET 119 HB3 -0.02 -0.02 -0.09 -0.04 2.03 1.86 1ndqA1 MET 119 HG2 -0.31 0.14 -0.14 -0.04 2.63 2.27 1ndqA1 MET 119 HG3 0.07 -0.16 -0.07 -0.04 2.56 2.36 1ndqA1 MET 119 HE3 -1.01 0.05 -0.19 -0.04 2.10 0.91 1ndqA1 HIS 120 H -0.14 0.47 0.38 -0.55 8.41 8.57 1ndqA1 HIS 120 HA 0.01 0.22 0.71 -0.75 4.63 4.82 1ndqA1 HIS 120 HB2 0.03 -0.00 0.19 -0.04 3.26 3.44 1ndqA1 HIS 120 HB3 0.04 0.00 0.08 -0.04 3.20 3.27 1ndqA1 HIS 120 HD2 0.01 0.04 -0.00 -0.04 6.97 6.97 1ndqA1 HIS 120 HE1 0.01 0.12 0.16 -0.04 7.75 7.99 1ndqA1 VAL 121 H 0.10 0.38 0.28 -0.55 8.24 8.45 1ndqA1 VAL 121 HA 0.09 0.27 0.97 -0.75 4.13 4.70 1ndqA1 VAL 121 HB 0.10 -0.09 0.04 -0.04 2.12 2.13 1ndqA1 VAL 121 HG13 0.07 0.00 -0.11 -0.04 0.97 0.89 1ndqA1 VAL 121 HG23 0.11 0.03 -0.25 -0.04 0.95 0.79 1ndqA1 ALA 122 H 0.07 0.83 0.27 -0.55 8.40 9.03 1ndqA1 ALA 122 HA 0.09 0.19 0.94 -0.75 4.34 4.80 1ndqA1 ALA 122 HB3 0.08 -0.02 -0.04 -0.04 1.41 1.38 1ndqA1 ASN 123 H 0.08 0.82 0.30 -0.55 8.53 9.18 1ndqA1 ASN 123 HA 0.06 0.20 0.87 -0.75 4.76 5.14 1ndqA1 ASN 123 HB2 0.05 0.04 -0.02 -0.04 2.88 2.91 1ndqA1 ASN 123 HB3 0.06 -0.03 0.19 -0.04 2.79 2.97 1ndqA1 ASN 123 HD21 0.04 0.01 -0.15 -0.04 7.03 6.89 1ndqA1 ASN 123 HD22 0.05 -0.10 -0.28 -0.04 7.74 7.38 1ndqA1 LEU 124 H 0.07 0.87 0.29 -0.55 8.37 9.05 1ndqA1 LEU 124 HA 0.07 0.22 0.92 -0.75 4.35 4.80 1ndqA1 LEU 124 HB2 0.06 0.02 0.22 -0.04 1.64 1.91 1ndqA1 LEU 124 HB3 0.07 -0.06 0.08 -0.04 1.64 1.68 1ndqA1 LEU 124 HG 0.07 0.09 -0.17 -0.04 1.64 1.59 1ndqA1 LEU 124 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.83 1ndqA1 LEU 124 HD23 0.07 -0.01 -0.42 -0.04 0.89 0.48 1ndqA1 SER 125 H 0.09 0.28 -0.09 -0.55 8.46 8.19 1ndqA1 SER 125 HA 0.10 0.04 0.73 -0.75 4.49 4.60 1ndqA1 SER 125 HB2 0.13 -0.00 0.17 -0.04 3.95 4.20 1ndqA1 SER 125 HB3 0.18 -0.11 0.24 -0.04 3.93 4.20 1ndqA1 LEU 126 H 0.07 0.57 0.02 -0.55 8.37 8.49 1ndqA1 LEU 126 HA 0.04 0.06 0.61 -0.75 4.35 4.31 1ndqA1 LEU 126 HB2 0.02 -0.00 0.05 -0.04 1.64 1.67 1ndqA1 LEU 126 HB3 0.05 0.08 -0.23 -0.04 1.64 1.50 1ndqA1 LEU 126 HG 0.06 -0.06 -0.29 -0.04 1.64 1.32 1ndqA1 LEU 126 HD13 0.05 0.01 -0.31 -0.04 0.93 0.64 1ndqA1 LEU 126 HD23 0.05 0.03 -0.17 -0.04 0.89 0.76 1ndqA1 GLY 127 H 0.02 0.24 0.21 -0.55 8.43 8.36 1ndqA1 GLY 127 HA2 0.04 0.41 0.71 -0.51 4.01 4.66 1ndqA1 GLY 127 HA3 0.03 -0.04 0.31 -0.51 4.01 3.80 1ndqA1 SER 128 H 0.08 0.65 0.34 -0.55 8.46 8.99 1ndqA1 SER 128 HA 0.04 0.12 0.59 -0.75 4.49 4.49 1ndqA1 SER 128 HB2 0.04 -0.01 -0.02 -0.04 3.95 3.93 1ndqA1 SER 128 HB3 0.08 -0.01 0.04 -0.04 3.93 4.00 1ndqA1 PRO 129 HA 0.10 0.09 0.48 -0.51 4.44 4.59 1ndqA1 PRO 129 HB2 0.04 0.06 -0.01 -0.04 2.28 2.33 1ndqA1 PRO 129 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 1ndqA1 PRO 129 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 1ndqA1 PRO 129 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 1ndqA1 PRO 129 HD2 0.02 0.08 0.23 -0.04 3.68 3.96 1ndqA1 PRO 129 HD3 0.02 0.15 0.21 -0.04 3.65 4.00 1ndqA1 SER 130 H 0.01 0.05 -0.19 -0.55 8.46 7.78 1ndqA1 SER 130 HA -0.08 0.24 0.80 -0.75 4.49 4.69 1ndqA1 SER 130 HB2 -0.07 -0.02 0.01 -0.04 3.95 3.83 1ndqA1 SER 130 HB3 -0.07 0.06 0.06 -0.04 3.93 3.94 1ndqA1 PRO 131 HA -1.19 0.02 0.38 -0.51 4.44 3.14 1ndqA1 PRO 131 HB2 -0.14 -0.03 -0.07 -0.04 2.28 2.00 1ndqA1 PRO 131 HB3 -0.46 0.08 0.07 -0.04 2.02 1.66 1ndqA1 PRO 131 HG2 -0.14 -0.00 0.05 -0.04 2.03 1.91 1ndqA1 PRO 131 HG3 -0.10 0.09 0.06 -0.04 2.03 2.04 1ndqA1 PRO 131 HD2 -0.15 0.08 0.23 -0.04 3.68 3.80 1ndqA1 PRO 131 HD3 -0.25 0.23 0.18 -0.04 3.65 3.77 1ndqA1 SER 132 H 0.05 0.20 0.13 -0.55 8.46 8.29 1ndqA1 SER 132 HA -0.03 0.18 0.69 -0.75 4.49 4.57 1ndqA1 SER 132 HB2 -0.02 0.22 -0.04 -0.04 3.95 4.07 1ndqA1 SER 132 HB3 0.05 -0.01 0.13 -0.04 3.93 4.05 1ndqA1 ALA 133 H -0.02 0.27 0.11 -0.55 8.40 8.21 1ndqA1 ALA 133 HA -0.07 0.11 0.43 -0.75 4.34 4.06 1ndqA1 ALA 133 HB3 -0.03 0.05 0.08 -0.04 1.41 1.47 1ndqA1 THR 134 H -0.02 0.07 -0.19 -0.55 8.28 7.59 1ndqA1 THR 134 HA -0.03 0.15 0.32 -0.75 4.39 4.07 1ndqA1 THR 134 HB -0.01 -0.08 0.00 -0.04 4.32 4.19 1ndqA1 THR 134 HG23 -0.01 0.03 -0.13 -0.04 1.22 1.06 1ndqA1 LEU 135 H 0.02 0.01 -0.30 -0.55 8.37 7.55 1ndqA1 LEU 135 HA 0.04 0.08 0.45 -0.75 4.35 4.16 1ndqA1 LEU 135 HB2 0.10 -0.10 0.12 -0.04 1.64 1.71 1ndqA1 LEU 135 HB3 0.30 0.07 0.07 -0.04 1.64 2.04 1ndqA1 LEU 135 HG 0.17 0.04 -0.07 -0.04 1.64 1.74 1ndqA1 LEU 135 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.90 1ndqA1 LEU 135 HD23 0.13 0.00 -0.13 -0.04 0.89 0.85 1ndqA1 GLU 136 H -0.13 0.51 -0.03 -0.55 8.60 8.40 1ndqA1 GLU 136 HA -0.43 0.04 0.37 -0.75 4.29 3.51 1ndqA1 GLU 136 HB2 -1.92 -0.03 0.10 -0.04 2.09 0.19 1ndqA1 GLU 136 HB3 -0.44 0.05 0.15 -0.04 1.99 1.71 1ndqA1 GLU 136 HG2 -0.29 0.04 -0.23 -0.04 2.34 1.81 1ndqA1 GLU 136 HG3 -0.58 -0.04 0.05 -0.04 2.34 1.72 1ndqA1 GLN 137 H -0.11 0.62 -0.14 -0.55 8.47 8.29 1ndqA1 GLN 137 HA -0.08 0.06 0.49 -0.75 4.36 4.07 1ndqA1 GLN 137 HB2 -0.05 -0.01 0.08 -0.04 2.15 2.12 1ndqA1 GLN 137 HB3 -0.06 0.09 0.12 -0.04 2.02 2.13 1ndqA1 GLN 137 HG2 -0.03 -0.05 -0.06 -0.04 2.40 2.22 1ndqA1 GLN 137 HG3 -0.03 0.11 -0.47 -0.04 2.39 1.96 1ndqA1 GLN 137 HE21 -0.02 0.03 -0.06 -0.04 6.97 6.88 1ndqA1 GLN 137 HE22 -0.02 0.00 -0.13 -0.04 7.69 7.49 1ndqA1 ALA 138 H -0.04 0.43 -0.24 -0.55 8.40 8.01 1ndqA1 ALA 138 HA -0.02 0.04 0.43 -0.75 4.34 4.03 1ndqA1 ALA 138 HB3 -0.01 0.02 0.13 -0.04 1.41 1.52 1ndqA1 VAL 139 H -0.00 0.56 -0.08 -0.55 8.24 8.17 1ndqA1 VAL 139 HA 0.03 0.03 0.37 -0.75 4.13 3.81 1ndqA1 VAL 139 HB 0.00 0.05 0.12 -0.04 2.12 2.26 1ndqA1 VAL 139 HG13 0.07 0.01 -0.33 -0.04 0.97 0.68 1ndqA1 VAL 139 HG23 0.13 0.02 -0.06 -0.04 0.95 1.00 1ndqA1 ASN 140 H -0.04 0.49 -0.23 -0.55 8.53 8.20 1ndqA1 ASN 140 HA -0.01 0.02 0.31 -0.75 4.76 4.33 1ndqA1 ASN 140 HB2 -0.05 0.08 0.21 -0.04 2.88 3.08 1ndqA1 ASN 140 HB3 -0.03 -0.01 -0.02 -0.04 2.79 2.69 1ndqA1 ASN 140 HD21 -0.07 -0.08 -0.02 -0.04 7.03 6.82 1ndqA1 ASN 140 HD22 -0.07 -0.01 -0.03 -0.04 7.74 7.59 1ndqA1 SER 141 H -0.02 0.57 -0.10 -0.55 8.46 8.36 1ndqA1 SER 141 HA -0.02 0.00 0.47 -0.75 4.49 4.19 1ndqA1 SER 141 HB2 -0.02 0.05 0.14 -0.04 3.95 4.08 1ndqA1 SER 141 HB3 -0.01 0.17 0.17 -0.04 3.93 4.22 1ndqA1 ALA 142 H -0.00 0.59 -0.10 -0.55 8.40 8.35 1ndqA1 ALA 142 HA -0.01 0.02 0.41 -0.75 4.34 4.02 1ndqA1 ALA 142 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1ndqA1 THR 143 H 0.01 0.50 -0.19 -0.55 8.28 8.05 1ndqA1 THR 143 HA 0.02 0.27 0.50 -0.75 4.39 4.43 1ndqA1 THR 143 HB 0.01 0.09 0.19 -0.04 4.32 4.57 1ndqA1 THR 143 HG23 0.02 -0.03 -0.03 -0.04 1.22 1.13 1ndqA1 SER 144 H -0.00 0.50 -0.05 -0.55 8.46 8.36 1ndqA1 SER 144 HA 0.00 0.03 0.47 -0.75 4.49 4.24 1ndqA1 SER 144 HB2 -0.01 -0.06 0.13 -0.04 3.95 3.97 1ndqA1 SER 144 HB3 -0.01 -0.05 0.12 -0.04 3.93 3.95 1ndqA1 ARG 145 H -0.01 0.36 -0.35 -0.55 8.46 7.91 1ndqA1 ARG 145 HA -0.02 0.02 0.56 -0.75 4.34 4.14 1ndqA1 ARG 145 HB2 -0.03 0.02 0.03 -0.04 1.90 1.88 1ndqA1 ARG 145 HB3 -0.04 -0.00 0.15 -0.04 1.80 1.87 1ndqA1 ARG 145 HG2 -0.02 0.37 0.14 -0.04 1.67 2.12 1ndqA1 ARG 145 HG3 -0.04 -0.21 0.03 -0.04 1.67 1.42 1ndqA1 ARG 145 HD2 -0.03 -0.11 -0.10 -0.04 3.22 2.94 1ndqA1 ARG 145 HD3 -0.04 0.03 -0.08 -0.04 3.22 3.09 1ndqA1 GLY 146 H 0.01 0.32 -0.33 -0.55 8.43 7.88 1ndqA1 GLY 146 HA2 0.03 -0.09 0.30 -0.51 4.01 3.74 1ndqA1 GLY 146 HA3 0.03 0.16 0.85 -0.51 4.01 4.53 1ndqA1 VAL 147 H 0.01 0.41 0.10 -0.55 8.24 8.22 1ndqA1 VAL 147 HA 0.04 0.32 0.48 -0.75 4.13 4.21 1ndqA1 VAL 147 HB 0.02 -0.14 -0.25 -0.04 2.12 1.71 1ndqA1 VAL 147 HG13 0.04 -0.05 -0.55 -0.04 0.97 0.37 1ndqA1 VAL 147 HG23 -0.02 0.08 -0.20 -0.04 0.95 0.77 1ndqA1 LEU 148 H 0.08 0.82 0.29 -0.55 8.37 9.00 1ndqA1 LEU 148 HA 0.06 0.13 0.97 -0.75 4.35 4.76 1ndqA1 LEU 148 HB2 0.08 -0.01 0.16 -0.04 1.64 1.83 1ndqA1 LEU 148 HB3 0.08 0.06 0.27 -0.04 1.64 2.02 1ndqA1 LEU 148 HG 0.07 -0.08 -0.42 -0.04 1.64 1.17 1ndqA1 LEU 148 HD13 0.06 0.01 -0.01 -0.04 0.93 0.95 1ndqA1 LEU 148 HD23 0.08 -0.00 -0.08 -0.04 0.89 0.85 1ndqA1 VAL 149 H 0.05 0.29 0.12 -0.55 8.24 8.15 1ndqA1 VAL 149 HA 0.06 0.15 0.87 -0.75 4.13 4.46 1ndqA1 VAL 149 HB 0.06 0.16 0.20 -0.04 2.12 2.50 1ndqA1 VAL 149 HG13 0.07 -0.04 -0.20 -0.04 0.97 0.76 1ndqA1 VAL 149 HG23 0.05 0.01 -0.14 -0.04 0.95 0.83 1ndqA1 VAL 150 H 0.06 0.70 0.38 -0.55 8.24 8.83 1ndqA1 VAL 150 HA 0.06 0.27 1.09 -0.75 4.13 4.79 1ndqA1 VAL 150 HB 0.06 -0.09 0.08 -0.04 2.12 2.13 1ndqA1 VAL 150 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.83 1ndqA1 VAL 150 HG23 0.06 0.03 -0.26 -0.04 0.95 0.74 1ndqA1 ALA 151 H 0.05 0.86 0.34 -0.55 8.40 9.10 1ndqA1 ALA 151 HA 0.06 0.20 1.06 -0.75 4.34 4.90 1ndqA1 ALA 151 HB3 0.05 0.01 -0.16 -0.04 1.41 1.27 1ndqA1 ALA 152 H 0.06 0.38 0.34 -0.55 8.40 8.63 1ndqA1 ALA 152 HA 0.06 0.20 0.64 -0.75 4.34 4.48 1ndqA1 ALA 152 HB3 0.08 -0.05 -0.03 -0.04 1.41 1.36 1ndqA1 SER 153 H 0.05 0.70 0.35 -0.55 8.46 9.01 1ndqA1 SER 153 HA -0.02 0.09 0.38 -0.75 4.49 4.19 1ndqA1 SER 153 HB2 -0.00 0.03 -0.10 -0.04 3.95 3.83 1ndqA1 SER 153 HB3 0.02 0.02 -0.22 -0.04 3.93 3.71 1ndqA1 GLY 154 H 0.07 -0.04 -0.19 -0.55 8.43 7.72 1ndqA1 GLY 154 HA2 0.05 -0.02 0.31 -0.51 4.01 3.84 1ndqA1 GLY 154 HA3 0.02 0.29 1.09 -0.51 4.01 4.90 1ndqA1 ASN 155 H 0.05 0.17 0.14 -0.55 8.53 8.34 1ndqA1 ASN 155 HA 0.27 0.39 1.06 -0.75 4.76 5.72 1ndqA1 ASN 155 HB2 -0.00 0.06 0.12 -0.04 2.88 3.02 1ndqA1 ASN 155 HB3 -0.05 0.04 0.20 -0.04 2.79 2.95 1ndqA1 ASN 155 HD21 -0.01 -0.10 0.07 -0.04 7.03 6.95 1ndqA1 ASN 155 HD22 -0.05 0.13 0.06 -0.04 7.74 7.84 1ndqA1 SER 156 H 0.06 0.08 -0.08 -0.55 8.46 7.97 1ndqA1 SER 156 HA 0.05 0.14 0.62 -0.75 4.49 4.55 1ndqA1 SER 156 HB2 0.02 0.05 0.13 -0.04 3.95 4.10 1ndqA1 SER 156 HB3 0.02 -0.06 0.10 -0.04 3.93 3.95 1ndqA1 GLY 157 H 0.10 0.32 -0.25 -0.55 8.43 8.05 1ndqA1 GLY 157 HA2 0.11 0.16 0.02 -0.51 4.01 3.79 1ndqA1 GLY 157 HA3 0.09 0.09 0.58 -0.51 4.01 4.25 1ndqA1 ALA 158 H -0.00 -0.10 -0.40 -0.55 8.40 7.34 1ndqA1 ALA 158 HA -0.05 0.12 0.38 -0.75 4.34 4.04 1ndqA1 ALA 158 HB3 -0.08 0.01 0.04 -0.04 1.41 1.34 1ndqA1 GLY 163 H -0.26 0.10 0.11 -0.55 8.43 7.84 1ndqA1 GLY 163 HA2 -2.03 0.12 0.41 -0.51 4.01 2.00 1ndqA1 GLY 163 HA3 -0.60 -0.04 0.33 -0.51 4.01 3.19 1ndqA1 SER 164 H -0.27 0.08 -0.48 -0.55 8.46 7.24 1ndqA1 SER 164 HA -0.18 0.12 0.58 -0.75 4.49 4.25 1ndqA1 SER 164 HB2 -0.12 0.03 0.11 -0.04 3.95 3.94 1ndqA1 SER 164 HB3 -0.11 0.00 0.01 -0.04 3.93 3.79 1ndqA1 ILE 165 H -0.17 0.17 0.05 -0.55 8.25 7.75 1ndqA1 ILE 165 HA -0.11 0.24 1.12 -0.75 4.18 4.67 1ndqA1 ILE 165 HB -0.09 -0.02 -0.00 -0.04 1.89 1.74 1ndqA1 ILE 165 HG12 -0.13 0.16 -0.19 -0.04 1.49 1.29 1ndqA1 ILE 165 HG13 -0.24 -0.05 -0.21 -0.04 1.21 0.67 1ndqA1 ILE 165 HG23 -0.07 0.00 -0.61 -0.04 0.93 0.22 1ndqA1 ILE 165 HD13 -0.09 0.01 -0.51 -0.04 0.88 0.25 1ndqA1 SER 166 H -0.09 0.55 0.24 -0.55 8.46 8.61 1ndqA1 SER 166 HA -0.14 0.09 0.37 -0.75 4.49 4.05 1ndqA1 SER 166 HB2 -0.01 0.01 0.07 -0.04 3.95 3.97 1ndqA1 SER 166 HB3 -0.01 -0.09 0.05 -0.04 3.93 3.84 1ndqA1 TYR 167 H 0.08 0.56 0.29 -0.55 8.29 8.67 1ndqA1 TYR 167 HA -0.23 -0.05 0.69 -0.75 4.56 4.22 1ndqA1 TYR 167 HB2 -0.08 0.11 0.02 -0.04 3.06 3.07 1ndqA1 TYR 167 HB3 -0.15 -0.08 -0.02 -0.04 2.98 2.69 1ndqA1 TYR 167 HD2 -0.69 0.04 -0.24 -0.04 7.15 6.22 1ndqA1 TYR 167 HE2 -0.22 0.09 -0.09 -0.04 6.85 6.59 1ndqA1 PRO 168 HA -0.02 -0.01 0.30 -0.51 4.44 4.20 1ndqA1 PRO 168 HB2 0.24 0.09 -0.03 -0.04 2.28 2.53 1ndqA1 PRO 168 HB3 0.26 -0.06 -0.02 -0.04 2.02 2.16 1ndqA1 PRO 168 HG2 0.09 0.12 -0.16 -0.04 2.03 2.03 1ndqA1 PRO 168 HG3 0.10 0.02 -0.05 -0.04 2.03 2.06 1ndqA1 PRO 168 HD2 0.06 0.25 0.15 -0.04 3.68 4.09 1ndqA1 PRO 168 HD3 0.09 0.03 0.17 -0.04 3.65 3.90 1ndqA1 ALA 169 H -0.04 0.19 -0.28 -0.55 8.40 7.72 1ndqA1 ALA 169 HA 0.00 0.05 0.17 -0.75 4.34 3.81 1ndqA1 ALA 169 HB3 -0.05 0.05 -0.26 -0.04 1.41 1.11 1ndqA1 ARG 170 H -0.38 0.05 -0.30 -0.55 8.46 7.27 1ndqA1 ARG 170 HA -0.17 0.15 0.27 -0.75 4.34 3.83 1ndqA1 ARG 170 HB2 -0.51 0.21 -0.10 -0.04 1.90 1.46 1ndqA1 ARG 170 HB3 -0.99 -0.18 -0.11 -0.04 1.80 0.48 1ndqA1 ARG 170 HG2 -0.42 -0.03 -0.03 -0.04 1.67 1.15 1ndqA1 ARG 170 HG3 -0.22 -0.11 -0.11 -0.04 1.67 1.20 1ndqA1 ARG 170 HD2 -0.12 0.08 0.10 -0.04 3.22 3.24 1ndqA1 ARG 170 HD3 -0.17 -0.00 0.07 -0.04 3.22 3.07 1ndqA1 TYR 171 H -0.12 0.29 -0.39 -0.55 8.29 7.51 1ndqA1 TYR 171 HA 0.05 0.01 0.58 -0.75 4.56 4.44 1ndqA1 TYR 171 HB2 0.06 0.21 0.07 -0.04 3.06 3.35 1ndqA1 TYR 171 HB3 0.05 -0.11 0.03 -0.04 2.98 2.91 1ndqA1 TYR 171 HD2 0.11 0.08 -0.02 -0.04 7.15 7.28 1ndqA1 TYR 171 HE2 0.12 -0.03 -0.03 -0.04 6.85 6.87 1ndqA1 ALA 172 H 0.17 0.04 0.16 -0.55 8.40 8.22 1ndqA1 ALA 172 HA 0.06 0.18 0.27 -0.75 4.34 4.10 1ndqA1 ALA 172 HB3 0.05 -0.01 0.09 -0.04 1.41 1.50 1ndqA1 ASN 173 H 0.09 -0.04 -0.26 -0.55 8.53 7.76 1ndqA1 ASN 173 HA 0.04 0.16 0.40 -0.75 4.76 4.61 1ndqA1 ASN 173 HB2 0.03 -0.10 -0.05 -0.04 2.88 2.72 1ndqA1 ASN 173 HB3 0.03 0.05 0.05 -0.04 2.79 2.89 1ndqA1 ASN 173 HD21 0.00 0.01 -0.02 -0.04 7.03 6.99 1ndqA1 ASN 173 HD22 -0.00 -0.05 -0.00 -0.04 7.74 7.65 1ndqA1 ALA 174 H 0.09 0.50 -0.55 -0.55 8.40 7.88 1ndqA1 ALA 174 HA 0.06 0.19 0.99 -0.75 4.34 4.83 1ndqA1 ALA 174 HB3 0.09 -0.01 -0.16 -0.04 1.41 1.29 1ndqA1 MET 175 H 0.05 0.86 0.35 -0.55 8.47 9.18 1ndqA1 MET 175 HA 0.04 0.14 0.76 -0.75 4.52 4.71 1ndqA1 MET 175 HB2 0.05 0.04 0.08 -0.04 2.15 2.28 1ndqA1 MET 175 HB3 0.05 -0.12 0.16 -0.04 2.03 2.08 1ndqA1 MET 175 HG2 0.04 -0.02 -0.14 -0.04 2.63 2.47 1ndqA1 MET 175 HG3 0.04 0.04 0.01 -0.04 2.56 2.61 1ndqA1 MET 175 HE3 0.04 0.03 -0.10 -0.04 2.10 2.03 1ndqA1 ALA 176 H 0.03 0.25 0.24 -0.55 8.40 8.36 1ndqA1 ALA 176 HA 0.02 0.15 0.63 -0.75 4.34 4.38 1ndqA1 ALA 176 HB3 -0.00 0.08 0.02 -0.04 1.41 1.47 1ndqA1 VAL 177 H 0.04 0.68 0.39 -0.55 8.24 8.80 1ndqA1 VAL 177 HA 0.04 0.39 1.18 -0.75 4.13 4.99 1ndqA1 VAL 177 HB 0.06 -0.13 0.03 -0.04 2.12 2.04 1ndqA1 VAL 177 HG13 0.06 0.01 -0.34 -0.04 0.97 0.66 1ndqA1 VAL 177 HG23 0.05 0.03 -0.23 -0.04 0.95 0.76 1ndqA1 GLY 178 H 0.05 0.66 0.39 -0.55 8.43 8.99 1ndqA1 GLY 178 HA2 0.06 0.01 0.98 -0.51 4.01 4.55 1ndqA1 GLY 178 HA3 0.04 0.18 0.39 -0.51 4.01 4.11 1ndqA1 ALA 179 H 0.02 0.20 0.21 -0.55 8.40 8.28 1ndqA1 ALA 179 HA 0.05 0.47 1.10 -0.75 4.34 5.20 1ndqA1 ALA 179 HB3 0.11 -0.06 -0.05 -0.04 1.41 1.37 1ndqA1 THR 180 H 0.06 0.53 0.20 -0.55 8.28 8.52 1ndqA1 THR 180 HA 0.04 0.23 1.15 -0.75 4.39 5.05 1ndqA1 THR 180 HB 0.10 0.01 -0.11 -0.04 4.32 4.28 1ndqA1 THR 180 HG23 0.11 0.01 -0.41 -0.04 1.22 0.88 1ndqA1 ASP 181 H 0.06 0.56 0.15 -0.55 8.40 8.63 1ndqA1 ASP 181 HA 0.21 0.16 0.96 -0.75 4.63 5.20 1ndqA1 ASP 181 HB2 -0.03 -0.08 0.20 -0.04 2.71 2.76 1ndqA1 ASP 181 HB3 0.01 0.02 -0.00 -0.04 2.70 2.68 1ndqA1 GLN 182 H -0.27 0.17 0.16 -0.55 8.47 7.98 1ndqA1 GLN 182 HA -0.66 0.17 0.40 -0.75 4.36 3.51 1ndqA1 GLN 182 HB2 -0.41 0.00 0.07 -0.04 2.15 1.77 1ndqA1 GLN 182 HB3 -0.64 0.08 0.14 -0.04 2.02 1.56 1ndqA1 GLN 182 HG2 -1.28 0.06 0.06 -0.04 2.40 1.21 1ndqA1 GLN 182 HG3 -2.13 -0.01 0.05 -0.04 2.39 0.26 1ndqA1 GLN 182 HE21 -0.18 -0.03 -0.01 -0.04 6.97 6.71 1ndqA1 GLN 182 HE22 -0.46 0.05 0.03 -0.04 7.69 7.27 1ndqA1 ASN 183 H -0.09 -0.05 -0.33 -0.55 8.53 7.51 1ndqA1 ASN 183 HA -0.07 0.26 0.78 -0.75 4.76 4.98 1ndqA1 ASN 183 HB2 -0.04 -0.11 -0.01 -0.04 2.88 2.67 1ndqA1 ASN 183 HB3 -0.04 0.09 0.11 -0.04 2.79 2.91 1ndqA1 ASN 183 HD21 -0.06 0.03 -0.02 -0.04 7.03 6.94 1ndqA1 ASN 183 HD22 -0.05 -0.03 -0.02 -0.04 7.74 7.61 1ndqA1 ASN 184 H 0.02 0.39 -0.42 -0.55 8.53 7.98 1ndqA1 ASN 184 HA 0.06 0.06 0.21 -0.75 4.76 4.34 1ndqA1 ASN 184 HB2 -0.03 0.22 0.12 -0.04 2.88 3.16 1ndqA1 ASN 184 HB3 -0.04 -0.01 0.18 -0.04 2.79 2.88 1ndqA1 ASN 184 HD21 0.02 0.01 -0.06 -0.04 7.03 6.97 1ndqA1 ASN 184 HD22 -0.01 0.02 -0.07 -0.04 7.74 7.63 1ndqA1 ASN 185 H 0.01 -0.17 -0.32 -0.55 8.53 7.51 1ndqA1 ASN 185 HA 0.09 0.30 0.85 -0.75 4.76 5.24 1ndqA1 ASN 185 HB2 0.00 -0.17 -0.07 -0.04 2.88 2.60 1ndqA1 ASN 185 HB3 0.02 0.13 -0.02 -0.04 2.79 2.88 1ndqA1 ASN 185 HD21 -0.02 0.05 -0.05 -0.04 7.03 6.97 1ndqA1 ASN 185 HD22 -0.02 -0.13 -0.07 -0.04 7.74 7.48 1ndqA1 ARG 186 H 0.19 0.15 0.05 -0.55 8.46 8.30 1ndqA1 ARG 186 HA 0.01 0.15 0.56 -0.75 4.34 4.30 1ndqA1 ARG 186 HB2 -0.38 0.01 0.05 -0.04 1.90 1.54 1ndqA1 ARG 186 HB3 -0.20 -0.06 0.01 -0.04 1.80 1.51 1ndqA1 ARG 186 HG2 -0.18 0.18 -0.08 -0.04 1.67 1.55 1ndqA1 ARG 186 HG3 -0.16 -0.01 0.06 -0.04 1.67 1.51 1ndqA1 ARG 186 HD2 -0.16 0.20 -0.08 -0.04 3.22 3.13 1ndqA1 ARG 186 HD3 -0.49 0.03 -0.00 -0.04 3.22 2.72 1ndqA1 ALA 187 H -0.14 0.56 0.27 -0.55 8.40 8.54 1ndqA1 ALA 187 HA -0.19 0.00 0.45 -0.75 4.34 3.86 1ndqA1 ALA 187 HB3 -0.66 -0.03 -0.10 -0.04 1.41 0.58 1ndqA1 SER 188 H -0.16 0.09 0.12 -0.55 8.46 7.96 1ndqA1 SER 188 HA -0.09 0.18 0.25 -0.75 4.49 4.08 1ndqA1 SER 188 HB2 0.03 0.06 -0.00 -0.04 3.95 3.99 1ndqA1 SER 188 HB3 -0.02 0.04 0.10 -0.04 3.93 4.01 1ndqA1 PHE 189 H -0.45 -0.05 -0.29 -0.55 8.34 7.01 1ndqA1 PHE 189 HA 0.04 0.19 0.33 -0.75 4.62 4.42 1ndqA1 PHE 189 HB2 0.03 0.11 0.08 -0.04 3.15 3.34 1ndqA1 PHE 189 HB3 0.03 0.01 0.02 -0.04 3.06 3.09 1ndqA1 PHE 189 HD2 0.04 0.01 -0.16 -0.04 7.28 7.13 1ndqA1 PHE 189 HE2 0.06 -0.06 -0.11 -0.04 7.38 7.22 1ndqA1 PHE 189 HZ 0.08 0.16 -0.06 -0.04 7.32 7.46 1ndqA1 SER 190 H -0.35 0.46 -0.46 -0.55 8.46 7.56 1ndqA1 SER 190 HA 0.16 0.00 0.46 -0.75 4.49 4.36 1ndqA1 SER 190 HB2 -0.20 -0.20 0.14 -0.04 3.95 3.64 1ndqA1 SER 190 HB3 -0.17 0.24 0.19 -0.04 3.93 4.14 1ndqA1 GLN 191 H 0.10 0.43 0.28 -0.55 8.47 8.74 1ndqA1 GLN 191 HA 0.05 0.26 0.38 -0.75 4.36 4.29 1ndqA1 GLN 191 HB2 0.01 -0.04 -0.10 -0.04 2.15 1.98 1ndqA1 GLN 191 HB3 -0.07 0.33 0.11 -0.04 2.02 2.35 1ndqA1 GLN 191 HG2 -0.02 -0.01 0.05 -0.04 2.40 2.38 1ndqA1 GLN 191 HG3 0.05 -0.16 -0.10 -0.04 2.39 2.14 1ndqA1 GLN 191 HE21 -0.04 -0.10 -0.03 -0.04 6.97 6.76 1ndqA1 GLN 191 HE22 -0.08 0.65 0.14 -0.04 7.69 8.36 1ndqA1 TYR 192 H -0.31 0.45 0.22 -0.55 8.29 8.10 1ndqA1 TYR 192 HA -0.06 0.10 0.60 -0.75 4.56 4.45 1ndqA1 TYR 192 HB2 -0.11 0.10 0.23 -0.04 3.06 3.24 1ndqA1 TYR 192 HB3 -0.11 0.10 -0.26 -0.04 2.98 2.67 1ndqA1 TYR 192 HD2 -0.08 0.17 -0.15 -0.04 7.15 7.05 1ndqA1 TYR 192 HE2 -0.05 0.06 -0.14 -0.04 6.85 6.68 1ndqA1 GLY 193 H 0.17 0.62 0.24 -0.55 8.43 8.92 1ndqA1 GLY 193 HA2 0.05 -0.06 0.35 -0.51 4.01 3.84 1ndqA1 GLY 193 HA3 -0.12 0.29 0.77 -0.51 4.01 4.43 1ndqA1 ALA 194 H -0.04 0.15 0.18 -0.55 8.40 8.13 1ndqA1 ALA 194 HA -0.01 -0.02 0.35 -0.75 4.34 3.91 1ndqA1 ALA 194 HB3 -0.03 0.01 0.14 -0.04 1.41 1.49 1ndqA1 GLY 195 H -0.00 0.12 0.18 -0.55 8.43 8.18 1ndqA1 GLY 195 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.80 1ndqA1 GLY 195 HA3 -0.04 0.22 0.80 -0.51 4.01 4.49 1ndqA1 LEU 196 H -0.00 0.40 -0.10 -0.55 8.37 8.12 1ndqA1 LEU 196 HA 0.01 0.00 0.32 -0.75 4.35 3.93 1ndqA1 LEU 196 HB2 0.02 0.05 -0.03 -0.04 1.64 1.64 1ndqA1 LEU 196 HB3 0.03 0.02 0.02 -0.04 1.64 1.66 1ndqA1 LEU 196 HG 0.04 -0.03 -0.40 -0.04 1.64 1.20 1ndqA1 LEU 196 HD13 0.03 -0.01 -0.16 -0.04 0.93 0.74 1ndqA1 LEU 196 HD23 0.03 -0.06 -0.40 -0.04 0.89 0.42 1ndqA1 ASP 197 H 0.03 0.44 0.37 -0.55 8.40 8.69 1ndqA1 ASP 197 HA 0.03 0.15 0.92 -0.75 4.63 4.98 1ndqA1 ASP 197 HB2 0.03 0.11 0.20 -0.04 2.71 3.01 1ndqA1 ASP 197 HB3 0.03 -0.03 0.02 -0.04 2.70 2.69 1ndqA1 ILE 198 H 0.04 0.35 0.32 -0.55 8.25 8.41 1ndqA1 ILE 198 HA 0.05 0.14 0.77 -0.75 4.18 4.39 1ndqA1 ILE 198 HB 0.03 0.06 -0.58 -0.04 1.89 1.36 1ndqA1 ILE 198 HG12 0.03 0.01 0.15 -0.04 1.49 1.63 1ndqA1 ILE 198 HG13 0.02 0.12 0.02 -0.04 1.21 1.33 1ndqA1 ILE 198 HG23 0.04 -0.02 -0.22 -0.04 0.93 0.69 1ndqA1 ILE 198 HD13 0.02 -0.03 -0.18 -0.04 0.88 0.65 1ndqA1 VAL 199 H 0.04 0.70 0.31 -0.55 8.24 8.74 1ndqA1 VAL 199 HA 0.05 0.14 0.88 -0.75 4.13 4.44 1ndqA1 VAL 199 HB 0.07 -0.10 -0.26 -0.04 2.12 1.80 1ndqA1 VAL 199 HG13 0.08 -0.02 -0.29 -0.04 0.97 0.70 1ndqA1 VAL 199 HG23 0.12 0.03 -0.33 -0.04 0.95 0.74 1ndqA1 ALA 200 H 0.02 0.50 0.29 -0.55 8.40 8.66 1ndqA1 ALA 200 HA -0.08 0.14 0.59 -0.75 4.34 4.23 1ndqA1 ALA 200 HB3 -0.07 0.03 -0.03 -0.04 1.41 1.30 1ndqA1 PRO 201 HA -0.01 0.10 0.50 -0.51 4.44 4.51 1ndqA1 PRO 201 HB2 -1.01 0.02 0.09 -0.04 2.28 1.34 1ndqA1 PRO 201 HB3 -1.41 -0.01 0.06 -0.04 2.02 0.62 1ndqA1 PRO 201 HG2 -0.69 0.13 0.17 -0.04 2.03 1.60 1ndqA1 PRO 201 HG3 -0.34 0.08 0.06 -0.04 2.03 1.78 1ndqA1 PRO 201 HD2 -0.78 0.14 0.21 -0.04 3.68 3.22 1ndqA1 PRO 201 HD3 -0.25 0.20 0.19 -0.04 3.65 3.75 1ndqA1 GLY 202 H 0.18 0.47 0.36 -0.55 8.43 8.89 1ndqA1 GLY 202 HA2 0.15 0.19 0.62 -0.51 4.01 4.46 1ndqA1 GLY 202 HA3 0.21 -0.04 0.32 -0.51 4.01 3.99 1ndqA1 VAL 203 H 0.44 0.22 0.13 -0.55 8.24 8.49 1ndqA1 VAL 203 HA 0.30 0.11 1.10 -0.75 4.13 4.89 1ndqA1 VAL 203 HB 0.29 -0.04 0.17 -0.04 2.12 2.51 1ndqA1 VAL 203 HG13 0.14 0.01 -0.12 -0.04 0.97 0.96 1ndqA1 VAL 203 HG23 0.26 -0.01 -0.15 -0.04 0.95 1.01 1ndqA1 ASN 204 H 0.19 0.13 0.03 -0.55 8.53 8.34 1ndqA1 ASN 204 HA 0.16 0.02 0.19 -0.75 4.76 4.39 1ndqA1 ASN 204 HB2 0.29 0.16 0.15 -0.04 2.88 3.43 1ndqA1 ASN 204 HB3 0.17 0.01 0.14 -0.04 2.79 3.07 1ndqA1 ASN 204 HD21 0.06 0.02 -0.04 -0.04 7.03 7.04 1ndqA1 ASN 204 HD22 0.10 0.02 -0.02 -0.04 7.74 7.79 1ndqA1 VAL 205 H 0.20 0.54 -0.01 -0.55 8.24 8.42 1ndqA1 VAL 205 HA 0.13 0.07 0.73 -0.75 4.13 4.30 1ndqA1 VAL 205 HB 0.22 -0.01 0.02 -0.04 2.12 2.31 1ndqA1 VAL 205 HG13 0.08 0.03 -0.19 -0.04 0.97 0.85 1ndqA1 VAL 205 HG23 0.09 -0.01 -0.37 -0.04 0.95 0.62 1ndqA1 GLN 206 H 0.11 0.11 0.17 -0.55 8.47 8.32 1ndqA1 GLN 206 HA 0.17 0.25 0.69 -0.75 4.36 4.71 1ndqA1 GLN 206 HB2 0.11 -0.03 0.00 -0.04 2.15 2.19 1ndqA1 GLN 206 HB3 0.06 -0.02 0.04 -0.04 2.02 2.06 1ndqA1 GLN 206 HG2 0.10 0.07 -0.17 -0.04 2.40 2.36 1ndqA1 GLN 206 HG3 0.10 -0.05 -0.24 -0.04 2.39 2.16 1ndqA1 GLN 206 HE21 -0.00 0.03 -0.10 -0.04 6.97 6.85 1ndqA1 GLN 206 HE22 0.08 -0.01 -0.17 -0.04 7.69 7.55 1ndqA1 SER 207 H 0.10 0.56 0.33 -0.55 8.46 8.91 1ndqA1 SER 207 HA -0.08 0.12 0.43 -0.75 4.49 4.21 1ndqA1 SER 207 HB2 -0.53 0.06 -0.29 -0.04 3.95 3.15 1ndqA1 SER 207 HB3 -1.55 -0.02 -0.05 -0.04 3.93 2.27 1ndqA1 THR 208 H -0.16 0.12 0.14 -0.55 8.28 7.83 1ndqA1 THR 208 HA -0.17 0.19 0.56 -0.75 4.39 4.21 1ndqA1 THR 208 HB -0.80 0.00 -0.09 -0.04 4.32 3.40 1ndqA1 THR 208 HG23 -0.28 0.01 -0.04 -0.04 1.22 0.88 1ndqA1 TYR 209 H -0.06 0.82 0.27 -0.55 8.29 8.77 1ndqA1 TYR 209 HA 0.01 0.09 0.68 -0.75 4.56 4.59 1ndqA1 TYR 209 HB2 0.05 -0.08 -0.40 -0.04 3.06 2.59 1ndqA1 TYR 209 HB3 0.01 0.06 -0.32 -0.04 2.98 2.69 1ndqA1 TYR 209 HD2 0.09 0.11 -0.11 -0.04 7.15 7.20 1ndqA1 TYR 209 HE2 -0.00 -0.02 -0.12 -0.04 6.85 6.66 1ndqA1 PRO 210 HA -0.01 0.03 0.43 -0.51 4.44 4.39 1ndqA1 PRO 210 HB2 -0.12 0.10 -0.05 -0.04 2.28 2.16 1ndqA1 PRO 210 HB3 -0.09 0.03 0.10 -0.04 2.02 2.03 1ndqA1 PRO 210 HG2 -0.30 0.04 -0.08 -0.04 2.03 1.64 1ndqA1 PRO 210 HG3 -0.18 -0.11 0.06 -0.04 2.03 1.77 1ndqA1 PRO 210 HD2 -1.19 0.18 0.15 -0.04 3.68 2.77 1ndqA1 PRO 210 HD3 -0.48 0.12 0.19 -0.04 3.65 3.43 1ndqA1 GLY 211 H -0.03 0.12 0.19 -0.55 8.43 8.17 1ndqA1 GLY 211 HA2 -0.02 -0.00 0.34 -0.51 4.01 3.82 1ndqA1 GLY 211 HA3 0.01 0.21 0.79 -0.51 4.01 4.51 1ndqA1 SER 212 H -0.08 0.02 0.05 -0.55 8.46 7.90 1ndqA1 SER 212 HA -0.75 -0.04 0.37 -0.75 4.49 3.32 1ndqA1 SER 212 HB2 -0.12 0.22 -0.03 -0.04 3.95 3.98 1ndqA1 SER 212 HB3 -0.22 -0.01 0.24 -0.04 3.93 3.90 1ndqA1 THR 213 H -0.01 0.42 -0.22 -0.55 8.28 7.93 1ndqA1 THR 213 HA -0.16 0.25 0.95 -0.75 4.39 4.67 1ndqA1 THR 213 HB 0.02 0.13 -0.33 -0.04 4.32 4.09 1ndqA1 THR 213 HG23 0.12 0.05 -0.22 -0.04 1.22 1.12 1ndqA1 TYR 214 H 0.14 0.27 0.17 -0.55 8.29 8.32 1ndqA1 TYR 214 HA 0.12 0.20 0.99 -0.75 4.56 5.12 1ndqA1 TYR 214 HB2 0.05 -0.03 -0.01 -0.04 3.06 3.04 1ndqA1 TYR 214 HB3 0.04 0.04 -0.05 -0.04 2.98 2.97 1ndqA1 TYR 214 HD2 0.04 -0.00 -0.21 -0.04 7.15 6.93 1ndqA1 TYR 214 HE2 0.07 0.02 -0.07 -0.04 6.85 6.83 1ndqA1 ALA 215 H 0.17 0.58 0.21 -0.55 8.40 8.82 1ndqA1 ALA 215 HA -0.02 0.17 0.79 -0.75 4.34 4.51 1ndqA1 ALA 215 HB3 -0.53 0.01 -0.13 -0.04 1.41 0.72 1ndqA1 SER 216 H -0.03 0.20 0.11 -0.55 8.46 8.19 1ndqA1 SER 216 HA 0.17 0.43 0.83 -0.75 4.49 5.16 1ndqA1 SER 216 HB2 0.04 -0.00 0.04 -0.04 3.95 3.99 1ndqA1 SER 216 HB3 0.09 -0.08 -0.22 -0.04 3.93 3.68 1ndqA1 LEU 217 H 0.08 0.57 0.20 -0.55 8.37 8.67 1ndqA1 LEU 217 HA -0.08 0.17 0.85 -0.75 4.35 4.54 1ndqA1 LEU 217 HB2 -0.39 0.03 -0.08 -0.04 1.64 1.15 1ndqA1 LEU 217 HB3 -0.16 0.03 0.01 -0.04 1.64 1.47 1ndqA1 LEU 217 HG -0.65 0.04 -0.39 -0.04 1.64 0.60 1ndqA1 LEU 217 HD13 -0.26 -0.00 -0.13 -0.04 0.93 0.49 1ndqA1 LEU 217 HD23 -0.18 0.09 -0.17 -0.04 0.89 0.59 1ndqA1 ASN 218 H -0.05 0.24 0.21 -0.55 8.53 8.37 1ndqA1 ASN 218 HA 0.10 0.24 1.08 -0.75 4.76 5.43 1ndqA1 ASN 218 HB2 -0.16 0.02 0.08 -0.04 2.88 2.79 1ndqA1 ASN 218 HB3 0.08 0.05 0.21 -0.04 2.79 3.09 1ndqA1 ASN 218 HD21 0.05 0.05 -0.01 -0.04 7.03 7.08 1ndqA1 ASN 218 HD22 -0.01 0.04 0.03 -0.04 7.74 7.76 1ndqA1 GLY 219 H 0.18 0.77 0.33 -0.55 8.43 9.16 1ndqA1 GLY 219 HA2 -0.37 0.04 0.30 -0.51 4.01 3.47 1ndqA1 GLY 219 HA3 -0.06 0.14 0.81 -0.51 4.01 4.39 1ndqA1 THR 220 H 0.21 0.21 0.09 -0.55 8.28 8.25 1ndqA1 THR 220 HA 0.19 0.18 0.55 -0.75 4.39 4.55 1ndqA1 THR 220 HB 0.11 0.15 0.19 -0.04 4.32 4.73 1ndqA1 THR 220 HG23 0.20 0.03 0.10 -0.04 1.22 1.52 1ndqA1 SER 221 H 0.11 0.09 -0.19 -0.55 8.46 7.92 1ndqA1 SER 221 HA 0.11 0.05 0.48 -0.75 4.49 4.38 1ndqA1 SER 221 HB2 0.16 -0.00 -0.05 -0.04 3.95 4.01 1ndqA1 SER 221 HB3 0.05 0.07 -0.03 -0.04 3.93 3.98 1ndqA1 MET 222 H 0.11 0.24 -0.62 -0.55 8.47 7.65 1ndqA1 MET 222 HA 0.10 0.13 0.47 -0.75 4.52 4.46 1ndqA1 MET 222 HB2 0.15 0.13 0.03 -0.04 2.15 2.42 1ndqA1 MET 222 HB3 0.18 0.03 -0.08 -0.04 2.03 2.12 1ndqA1 MET 222 HG2 0.14 0.06 -0.26 -0.04 2.63 2.54 1ndqA1 MET 222 HG3 0.23 0.05 -0.20 -0.04 2.56 2.60 1ndqA1 MET 222 HE3 -0.10 0.03 -0.29 -0.04 2.10 1.70 1ndqA1 ALA 223 H 0.14 0.02 -0.21 -0.55 8.40 7.80 1ndqA1 ALA 223 HA 0.14 0.36 0.40 -0.75 4.34 4.48 1ndqA1 ALA 223 HB3 0.09 -0.03 -0.07 -0.04 1.41 1.36 1ndqA1 THR 224 H 0.10 0.40 -0.15 -0.55 8.28 8.08 1ndqA1 THR 224 HA 0.08 0.02 0.16 -0.75 4.39 3.89 1ndqA1 THR 224 HB 0.07 0.09 -0.04 -0.04 4.32 4.40 1ndqA1 THR 224 HG23 0.06 -0.01 -0.38 -0.04 1.22 0.85 1ndqA1 PRO 225 HA 0.01 -0.02 0.38 -0.51 4.44 4.30 1ndqA1 PRO 225 HB2 -0.11 0.01 -0.11 -0.04 2.28 2.02 1ndqA1 PRO 225 HB3 -0.03 0.00 0.05 -0.04 2.02 1.99 1ndqA1 PRO 225 HG2 -0.08 0.22 -0.09 -0.04 2.03 2.04 1ndqA1 PRO 225 HG3 -0.03 -0.01 0.07 -0.04 2.03 2.03 1ndqA1 PRO 225 HD2 0.09 -0.09 -0.92 -0.04 3.68 2.72 1ndqA1 PRO 225 HD3 0.04 0.12 -0.02 -0.04 3.65 3.75 1ndqA1 HIS 226 H 0.12 0.47 -0.32 -0.55 8.41 8.13 1ndqA1 HIS 226 HA -0.03 0.06 0.47 -0.75 4.63 4.37 1ndqA1 HIS 226 HB2 -0.03 0.16 0.11 -0.04 3.26 3.46 1ndqA1 HIS 226 HB3 -0.05 -0.04 0.02 -0.04 3.20 3.09 1ndqA1 HIS 226 HD2 -0.14 0.02 -0.12 -0.04 6.97 6.68 1ndqA1 HIS 226 HE1 -0.13 -0.07 -0.05 -0.04 7.75 7.45 1ndqA1 VAL 227 H 0.10 0.36 -0.26 -0.55 8.24 7.89 1ndqA1 VAL 227 HA 0.06 0.05 0.44 -0.75 4.13 3.93 1ndqA1 VAL 227 HB 0.06 0.12 0.04 -0.04 2.12 2.30 1ndqA1 VAL 227 HG13 0.05 -0.00 -0.18 -0.04 0.97 0.80 1ndqA1 VAL 227 HG23 0.05 0.00 -0.16 -0.04 0.95 0.81 1ndqA1 ALA 228 H 0.05 0.43 -0.06 -0.55 8.40 8.27 1ndqA1 ALA 228 HA 0.06 0.04 0.28 -0.75 4.34 3.97 1ndqA1 ALA 228 HB3 0.04 -0.00 -0.02 -0.04 1.41 1.39 1ndqA1 GLY 229 H 0.01 0.67 -0.21 -0.55 8.43 8.35 1ndqA1 GLY 229 HA2 0.02 0.03 0.40 -0.51 4.01 3.95 1ndqA1 GLY 229 HA3 0.01 0.08 0.30 -0.51 4.01 3.89 1ndqA1 ALA 230 H 0.04 0.48 -0.25 -0.55 8.40 8.13 1ndqA1 ALA 230 HA 0.04 0.03 0.25 -0.75 4.34 3.90 1ndqA1 ALA 230 HB3 0.04 0.01 0.05 -0.04 1.41 1.46 1ndqA1 ALA 231 H 0.05 0.53 -0.42 -0.55 8.40 8.02 1ndqA1 ALA 231 HA 0.08 0.02 0.33 -0.75 4.34 4.00 1ndqA1 ALA 231 HB3 0.07 0.03 0.00 -0.04 1.41 1.48 1ndqA1 ALA 232 H 0.05 0.41 -0.34 -0.55 8.40 7.98 1ndqA1 ALA 232 HA 0.03 0.05 0.43 -0.75 4.34 4.11 1ndqA1 ALA 232 HB3 0.05 0.03 0.04 -0.04 1.41 1.48 1ndqA1 LEU 233 H 0.03 0.41 -0.24 -0.55 8.37 8.02 1ndqA1 LEU 233 HA 0.00 -0.09 0.42 -0.75 4.35 3.93 1ndqA1 LEU 233 HB2 0.02 0.15 0.08 -0.04 1.64 1.85 1ndqA1 LEU 233 HB3 0.02 -0.00 -0.05 -0.04 1.64 1.56 1ndqA1 LEU 233 HG 0.05 0.12 -0.11 -0.04 1.64 1.66 1ndqA1 LEU 233 HD13 0.05 0.02 -0.03 -0.04 0.93 0.93 1ndqA1 LEU 233 HD23 0.08 0.03 -0.31 -0.04 0.89 0.65 1ndqA1 VAL 234 H 0.02 0.45 -0.16 -0.55 8.24 8.00 1ndqA1 VAL 234 HA -0.09 0.09 0.41 -0.75 4.13 3.78 1ndqA1 VAL 234 HB 0.08 0.05 0.07 -0.04 2.12 2.28 1ndqA1 VAL 234 HG13 0.04 -0.00 -0.07 -0.04 0.97 0.89 1ndqA1 VAL 234 HG23 0.11 0.08 -0.05 -0.04 0.95 1.04 1ndqA1 LYS 235 H -0.02 0.42 -0.32 -0.55 8.42 7.94 1ndqA1 LYS 235 HA -0.11 0.12 0.32 -0.75 4.32 3.90 1ndqA1 LYS 235 HB2 -0.02 -0.01 0.04 -0.04 1.87 1.84 1ndqA1 LYS 235 HB3 -0.05 0.01 0.06 -0.04 1.79 1.77 1ndqA1 LYS 235 HG2 -0.34 -0.09 -0.04 -0.04 1.46 0.94 1ndqA1 LYS 235 HG3 -0.19 0.01 -0.22 -0.04 1.46 1.01 1ndqA1 LYS 235 HD2 -0.08 0.07 0.04 -0.04 1.69 1.67 1ndqA1 LYS 235 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.53 1ndqA1 LYS 235 HE2 -0.60 -0.09 0.05 -0.04 2.99 2.31 1ndqA1 LYS 235 HE3 -0.34 -0.04 0.08 -0.04 2.99 2.64 1ndqA1 GLN 236 H -0.07 0.38 -0.31 -0.55 8.47 7.94 1ndqA1 GLN 236 HA -0.08 0.10 0.50 -0.75 4.36 4.13 1ndqA1 GLN 236 HB2 -0.03 -0.05 0.10 -0.04 2.15 2.12 1ndqA1 GLN 236 HB3 -0.05 0.03 0.11 -0.04 2.02 2.07 1ndqA1 GLN 236 HG2 -0.05 0.05 -0.03 -0.04 2.40 2.33 1ndqA1 GLN 236 HG3 -0.03 0.24 0.07 -0.04 2.39 2.62 1ndqA1 GLN 236 HE21 -0.02 0.10 0.15 -0.04 6.97 7.16 1ndqA1 GLN 236 HE22 -0.03 0.05 0.05 -0.04 7.69 7.72 1ndqA1 LYS 237 H -0.13 0.42 -0.19 -0.55 8.42 7.97 1ndqA1 LYS 237 HA -0.13 0.02 0.50 -0.75 4.32 3.96 1ndqA1 LYS 237 HB2 -0.11 -0.03 0.10 -0.04 1.87 1.79 1ndqA1 LYS 237 HB3 -0.20 0.09 0.15 -0.04 1.79 1.79 1ndqA1 LYS 237 HG2 -0.29 -0.04 -0.24 -0.04 1.46 0.84 1ndqA1 LYS 237 HG3 -0.14 -0.05 0.06 -0.04 1.46 1.30 1ndqA1 LYS 237 HD2 -0.08 0.14 0.06 -0.04 1.69 1.76 1ndqA1 LYS 237 HD3 -0.16 0.01 0.03 -0.04 1.68 1.53 1ndqA1 LYS 237 HE2 -0.07 -0.13 -0.23 -0.04 2.99 2.52 1ndqA1 LYS 237 HE3 -0.21 -0.08 -0.08 -0.04 2.99 2.58 1ndqA1 ASN 238 H -0.33 0.45 -0.33 -0.55 8.53 7.77 1ndqA1 ASN 238 HA -0.39 0.13 0.90 -0.75 4.76 4.64 1ndqA1 ASN 238 HB2 -1.22 0.04 0.17 -0.04 2.88 1.83 1ndqA1 ASN 238 HB3 -1.80 -0.15 0.09 -0.04 2.79 0.89 1ndqA1 ASN 238 HD21 -0.82 0.01 -0.03 -0.04 7.03 6.14 1ndqA1 ASN 238 HD22 -0.95 0.16 0.05 -0.04 7.74 6.96 1ndqA1 PRO 239 HA -0.11 0.22 0.37 -0.51 4.44 4.41 1ndqA1 PRO 239 HB2 -0.05 -0.07 0.01 -0.04 2.28 2.13 1ndqA1 PRO 239 HB3 -0.08 0.08 0.12 -0.04 2.02 2.10 1ndqA1 PRO 239 HG2 -0.06 -0.10 0.05 -0.04 2.03 1.89 1ndqA1 PRO 239 HG3 -0.07 0.07 0.05 -0.04 2.03 2.05 1ndqA1 PRO 239 HD2 -0.14 0.02 0.09 -0.04 3.68 3.61 1ndqA1 PRO 239 HD3 -0.15 0.37 -0.48 -0.04 3.65 3.35 1ndqA1 SER 240 H -0.01 0.05 -0.29 -0.55 8.46 7.67 1ndqA1 SER 240 HA 0.05 0.21 0.78 -0.75 4.49 4.78 1ndqA1 SER 240 HB2 0.08 -0.05 0.13 -0.04 3.95 4.07 1ndqA1 SER 240 HB3 0.05 -0.02 0.04 -0.04 3.93 3.95 1ndqA1 TRP 241 H 0.19 0.60 -0.26 -0.55 7.97 7.95 1ndqA1 TRP 241 HA -0.02 -0.05 0.43 -0.75 4.62 4.22 1ndqA1 TRP 241 HB2 -0.03 0.25 0.07 -0.04 3.23 3.48 1ndqA1 TRP 241 HB3 -0.02 -0.07 -0.07 -0.04 3.23 3.03 1ndqA1 TRP 241 HD1 -0.03 -0.07 -0.20 -0.04 7.22 6.88 1ndqA1 TRP 241 HE1 -0.06 -0.03 -0.04 -0.04 10.20 10.04 1ndqA1 TRP 241 HE3 -0.02 -0.03 -0.23 -0.04 7.59 7.26 1ndqA1 TRP 241 HZ2 -0.17 -0.03 -0.03 -0.04 7.44 7.17 1ndqA1 TRP 241 HZ3 -0.15 0.01 -0.06 -0.04 7.13 6.89 1ndqA1 TRP 241 HH2 -0.82 0.01 -0.02 -0.04 7.19 6.32 1ndqA1 SER 242 H 0.04 -0.02 0.20 -0.55 8.46 8.13 1ndqA1 SER 242 HA 0.08 0.31 0.62 -0.75 4.49 4.74 1ndqA1 SER 242 HB2 0.02 0.01 0.18 -0.04 3.95 4.12 1ndqA1 SER 242 HB3 0.01 0.13 0.16 -0.04 3.93 4.18 1ndqA1 ASN 243 H 0.06 0.31 0.17 -0.55 8.53 8.53 1ndqA1 ASN 243 HA 0.09 0.13 0.45 -0.75 4.76 4.67 1ndqA1 ASN 243 HB2 0.05 -0.07 -0.06 -0.04 2.88 2.77 1ndqA1 ASN 243 HB3 0.06 0.27 -0.20 -0.04 2.79 2.88 1ndqA1 ASN 243 HD21 0.02 0.23 0.11 -0.04 7.03 7.35 1ndqA1 ASN 243 HD22 0.04 0.41 -0.27 -0.04 7.74 7.87 1ndqA1 VAL 244 H 0.02 0.11 -0.19 -0.55 8.24 7.63 1ndqA1 VAL 244 HA 0.02 0.10 0.34 -0.75 4.13 3.84 1ndqA1 VAL 244 HB -0.03 -0.03 0.06 -0.04 2.12 2.09 1ndqA1 VAL 244 HG13 -0.04 0.01 -0.17 -0.04 0.97 0.73 1ndqA1 VAL 244 HG23 0.00 0.02 0.01 -0.04 0.95 0.95 1ndqA1 GLN 245 H -0.05 0.09 -0.21 -0.55 8.47 7.74 1ndqA1 GLN 245 HA -0.21 0.05 0.50 -0.75 4.36 3.94 1ndqA1 GLN 245 HB2 -0.21 0.11 0.12 -0.04 2.15 2.13 1ndqA1 GLN 245 HB3 -1.03 0.06 0.00 -0.04 2.02 1.01 1ndqA1 GLN 245 HG2 -0.46 0.03 0.04 -0.04 2.40 1.97 1ndqA1 GLN 245 HG3 -0.22 -0.08 0.06 -0.04 2.39 2.10 1ndqA1 GLN 245 HE21 -0.55 0.06 -0.00 -0.04 6.97 6.44 1ndqA1 GLN 245 HE22 -0.93 0.01 0.01 -0.04 7.69 6.74 1ndqA1 ILE 246 H 0.13 0.53 -0.25 -0.55 8.25 8.10 1ndqA1 ILE 246 HA 0.43 0.06 0.39 -0.75 4.18 4.31 1ndqA1 ILE 246 HB 0.15 0.11 0.12 -0.04 1.89 2.24 1ndqA1 ILE 246 HG12 0.32 -0.02 -0.13 -0.04 1.49 1.62 1ndqA1 ILE 246 HG13 0.39 -0.02 -0.13 -0.04 1.21 1.41 1ndqA1 ILE 246 HG23 0.15 -0.01 -0.10 -0.04 0.93 0.93 1ndqA1 ILE 246 HD13 0.13 0.03 -0.16 -0.04 0.88 0.83 1ndqA1 ARG 247 H 0.08 0.53 -0.11 -0.55 8.46 8.41 1ndqA1 ARG 247 HA 0.08 0.00 0.31 -0.75 4.34 3.97 1ndqA1 ARG 247 HB2 0.06 0.03 0.08 -0.04 1.90 2.03 1ndqA1 ARG 247 HB3 0.04 0.06 0.15 -0.04 1.80 2.01 1ndqA1 ARG 247 HG2 0.03 -0.01 -0.25 -0.04 1.67 1.41 1ndqA1 ARG 247 HG3 0.05 -0.06 -0.02 -0.04 1.67 1.60 1ndqA1 ARG 247 HD2 0.04 -0.00 -0.08 -0.04 3.22 3.14 1ndqA1 ARG 247 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.15 1ndqA1 ASN 248 H 0.03 0.52 -0.18 -0.55 8.53 8.35 1ndqA1 ASN 248 HA 0.03 -0.00 0.39 -0.75 4.76 4.42 1ndqA1 ASN 248 HB2 -0.04 0.10 0.16 -0.04 2.88 3.06 1ndqA1 ASN 248 HB3 -0.01 -0.05 0.01 -0.04 2.79 2.71 1ndqA1 ASN 248 HD21 -0.03 -0.07 -0.02 -0.04 7.03 6.87 1ndqA1 ASN 248 HD22 -0.06 -0.03 -0.04 -0.04 7.74 7.56 1ndqA1 HIS 249 H 0.16 0.59 -0.24 -0.55 8.41 8.38 1ndqA1 HIS 249 HA 0.07 -0.00 0.48 -0.75 4.63 4.42 1ndqA1 HIS 249 HB2 0.18 0.04 0.12 -0.04 3.26 3.56 1ndqA1 HIS 249 HB3 0.34 0.07 0.12 -0.04 3.20 3.68 1ndqA1 HIS 249 HD2 0.21 0.05 0.01 -0.04 6.97 7.19 1ndqA1 HIS 249 HE1 0.14 -0.04 -0.02 -0.04 7.75 7.79 1ndqA1 LEU 250 H 0.13 0.66 -0.14 -0.55 8.37 8.48 1ndqA1 LEU 250 HA -0.03 0.02 0.38 -0.75 4.35 3.97 1ndqA1 LEU 250 HB2 0.06 0.14 0.10 -0.04 1.64 1.89 1ndqA1 LEU 250 HB3 0.03 -0.11 -0.08 -0.04 1.64 1.44 1ndqA1 LEU 250 HG 0.12 0.16 -0.01 -0.04 1.64 1.88 1ndqA1 LEU 250 HD13 0.07 -0.04 -0.13 -0.04 0.93 0.79 1ndqA1 LEU 250 HD23 0.05 -0.02 -0.14 -0.04 0.89 0.74 1ndqA1 LYS 251 H 0.03 0.41 -0.23 -0.55 8.42 8.08 1ndqA1 LYS 251 HA 0.01 0.02 0.40 -0.75 4.32 4.00 1ndqA1 LYS 251 HB2 0.02 0.07 0.14 -0.04 1.87 2.06 1ndqA1 LYS 251 HB3 0.01 -0.06 0.06 -0.04 1.79 1.77 1ndqA1 LYS 251 HG2 0.03 0.09 0.05 -0.04 1.46 1.58 1ndqA1 LYS 251 HG3 0.03 0.07 0.03 -0.04 1.46 1.55 1ndqA1 LYS 251 HD2 0.03 -0.06 -0.00 -0.04 1.69 1.61 1ndqA1 LYS 251 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1ndqA1 LYS 251 HE2 0.02 -0.02 0.06 -0.04 2.99 3.00 1ndqA1 LYS 251 HE3 0.03 0.13 0.20 -0.04 2.99 3.31 1ndqA1 ASN 252 H -0.01 0.51 -0.14 -0.55 8.53 8.35 1ndqA1 ASN 252 HA -0.00 -0.01 0.36 -0.75 4.76 4.35 1ndqA1 ASN 252 HB2 0.02 0.08 0.18 -0.04 2.88 3.12 1ndqA1 ASN 252 HB3 0.03 -0.07 0.02 -0.04 2.79 2.72 1ndqA1 ASN 252 HD21 0.02 -0.13 -0.05 -0.04 7.03 6.83 1ndqA1 ASN 252 HD22 0.08 -0.03 -0.15 -0.04 7.74 7.60 1ndqA1 THR 253 H -0.12 0.38 -0.42 -0.55 8.28 7.57 1ndqA1 THR 253 HA -0.07 0.10 0.70 -0.75 4.39 4.37 1ndqA1 THR 253 HB -0.11 -0.17 -0.08 -0.04 4.32 3.93 1ndqA1 THR 253 HG23 -0.41 0.02 -0.10 -0.04 1.22 0.69 1ndqA1 ALA 254 H -0.04 0.28 -0.38 -0.55 8.40 7.71 1ndqA1 ALA 254 HA -0.02 -0.02 0.46 -0.75 4.34 4.00 1ndqA1 ALA 254 HB3 -0.01 0.01 -0.36 -0.04 1.41 1.01 1ndqA1 THR 255 H -0.02 0.61 0.19 -0.55 8.28 8.51 1ndqA1 THR 255 HA -0.03 0.09 0.70 -0.75 4.39 4.40 1ndqA1 THR 255 HB -0.03 -0.07 0.16 -0.04 4.32 4.34 1ndqA1 THR 255 HG23 -0.04 0.01 -0.14 -0.04 1.22 1.01 1ndqA1 SER 256 H -0.03 0.12 0.20 -0.55 8.46 8.20 1ndqA1 SER 256 HA -0.04 0.25 0.47 -0.75 4.49 4.41 1ndqA1 SER 256 HB2 -0.02 0.13 0.15 -0.04 3.95 4.17 1ndqA1 SER 256 HB3 -0.04 -0.06 0.16 -0.04 3.93 3.95 1ndqA1 LEU 257 H -0.13 0.19 0.12 -0.55 8.37 8.00 1ndqA1 LEU 257 HA -0.24 0.22 0.89 -0.75 4.35 4.47 1ndqA1 LEU 257 HB2 -0.83 -0.02 -0.06 -0.04 1.64 0.69 1ndqA1 LEU 257 HB3 -0.89 0.01 0.10 -0.04 1.64 0.82 1ndqA1 LEU 257 HG -0.15 0.05 -0.01 -0.04 1.64 1.49 1ndqA1 LEU 257 HD13 -0.11 0.02 -0.11 -0.04 0.93 0.70 1ndqA1 LEU 257 HD23 -0.14 0.06 -0.17 -0.04 0.89 0.59 1ndqA1 GLY 258 H -0.08 0.21 0.00 -0.55 8.43 8.01 1ndqA1 GLY 258 HA2 -0.02 0.02 0.21 -0.51 4.01 3.71 1ndqA1 GLY 258 HA3 -0.01 0.17 0.91 -0.51 4.01 4.57 1ndqA1 SER 259 H 0.14 0.13 0.10 -0.55 8.46 8.27 1ndqA1 SER 259 HA 0.06 0.06 0.36 -0.75 4.49 4.22 1ndqA1 SER 259 HB2 0.05 0.10 0.15 -0.04 3.95 4.21 1ndqA1 SER 259 HB3 0.04 -0.03 0.09 -0.04 3.93 4.00 1ndqA1 THR 260 H 0.05 0.15 0.18 -0.55 8.28 8.12 1ndqA1 THR 260 HA 0.08 0.45 0.52 -0.75 4.39 4.69 1ndqA1 THR 260 HB 0.04 0.04 0.01 -0.04 4.32 4.37 1ndqA1 THR 260 HG23 0.04 0.07 -0.05 -0.04 1.22 1.23 1ndqA1 ASN 261 H 0.03 0.01 -0.21 -0.55 8.53 7.82 1ndqA1 ASN 261 HA 0.05 0.11 0.38 -0.75 4.76 4.54 1ndqA1 ASN 261 HB2 0.04 0.00 0.07 -0.04 2.88 2.95 1ndqA1 ASN 261 HB3 0.02 -0.04 0.03 -0.04 2.79 2.76 1ndqA1 ASN 261 HD21 0.22 0.03 -0.05 -0.04 7.03 7.19 1ndqA1 ASN 261 HD22 0.06 -0.01 -0.11 -0.04 7.74 7.65 1ndqA1 LEU 262 H -0.06 0.09 -0.44 -0.55 8.37 7.40 1ndqA1 LEU 262 HA -0.29 0.14 0.60 -0.75 4.35 4.05 1ndqA1 LEU 262 HB2 -0.54 0.07 -0.05 -0.04 1.64 1.08 1ndqA1 LEU 262 HB3 -1.00 0.02 -0.07 -0.04 1.64 0.54 1ndqA1 LEU 262 HG -0.22 -0.14 -0.13 -0.04 1.64 1.11 1ndqA1 LEU 262 HD13 -0.15 -0.01 -0.02 -0.04 0.93 0.71 1ndqA1 LEU 262 HD23 -0.78 0.02 -0.08 -0.04 0.89 0.01 1ndqA1 TYR 263 H 0.04 0.34 -0.11 -0.55 8.29 8.00 1ndqA1 TYR 263 HA -0.01 0.17 0.76 -0.75 4.56 4.73 1ndqA1 TYR 263 HB2 -0.01 0.20 -0.27 -0.04 3.06 2.94 1ndqA1 TYR 263 HB3 -0.01 -0.10 -0.13 -0.04 2.98 2.70 1ndqA1 TYR 263 HD2 -0.03 0.05 -0.33 -0.04 7.15 6.79 1ndqA1 TYR 263 HE2 -0.05 -0.11 -0.13 -0.04 6.85 6.51 1ndqA1 GLY 264 H 0.06 0.36 -0.12 -0.55 8.43 8.19 1ndqA1 GLY 264 HA2 0.05 0.17 0.21 -0.51 4.01 3.92 1ndqA1 GLY 264 HA3 0.05 -0.01 -0.02 -0.51 4.01 3.52 1ndqA1 SER 265 H 0.04 0.70 0.20 -0.55 8.46 8.85 1ndqA1 SER 265 HA 0.03 -0.03 0.39 -0.75 4.49 4.13 1ndqA1 SER 265 HB2 0.02 0.06 0.21 -0.04 3.95 4.20 1ndqA1 SER 265 HB3 0.01 0.22 0.13 -0.04 3.93 4.24 1ndqA1 GLY 266 H 0.06 0.28 -0.33 -0.55 8.43 7.90 1ndqA1 GLY 266 HA2 0.03 -0.11 0.14 -0.51 4.01 3.57 1ndqA1 GLY 266 HA3 -0.01 0.33 0.80 -0.51 4.01 4.62 1ndqA1 LEU 267 H -0.03 0.68 0.20 -0.55 8.37 8.67 1ndqA1 LEU 267 HA 0.01 0.12 0.51 -0.75 4.35 4.22 1ndqA1 LEU 267 HB2 -0.02 -0.06 0.04 -0.04 1.64 1.55 1ndqA1 LEU 267 HB3 -0.02 0.01 0.18 -0.04 1.64 1.77 1ndqA1 LEU 267 HG -0.02 0.26 -0.15 -0.04 1.64 1.69 1ndqA1 LEU 267 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1ndqA1 LEU 267 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1ndqA1 VAL 268 H -0.00 0.44 0.34 -0.55 8.24 8.47 1ndqA1 VAL 268 HA -0.00 0.08 0.38 -0.75 4.13 3.83 1ndqA1 VAL 268 HB 0.02 0.02 0.09 -0.04 2.12 2.21 1ndqA1 VAL 268 HG13 0.00 -0.02 -0.02 -0.04 0.97 0.89 1ndqA1 VAL 268 HG23 0.02 0.00 -0.08 -0.04 0.95 0.85 1ndqA1 ASN 269 H -0.01 0.23 0.06 -0.55 8.53 8.26 1ndqA1 ASN 269 HA -0.02 0.22 0.96 -0.75 4.76 5.17 1ndqA1 ASN 269 HB2 -0.02 0.08 0.01 -0.04 2.88 2.91 1ndqA1 ASN 269 HB3 -0.03 0.20 0.22 -0.04 2.79 3.15 1ndqA1 ASN 269 HD21 -0.01 -0.05 0.03 -0.04 7.03 6.96 1ndqA1 ASN 269 HD22 -0.02 0.09 0.04 -0.04 7.74 7.81 1ndqA1 ALA 270 H -0.02 0.73 0.19 -0.55 8.40 8.76 1ndqA1 ALA 270 HA 0.00 0.06 0.36 -0.75 4.34 4.01 1ndqA1 ALA 270 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 1ndqA1 GLU 271 H -0.02 0.16 -0.12 -0.55 8.60 8.08 1ndqA1 GLU 271 HA -0.02 0.11 0.46 -0.75 4.29 4.09 1ndqA1 GLU 271 HB2 -0.02 0.05 0.14 -0.04 2.09 2.21 1ndqA1 GLU 271 HB3 -0.01 -0.06 0.09 -0.04 1.99 1.97 1ndqA1 GLU 271 HG2 -0.01 0.04 -0.05 -0.04 2.34 2.28 1ndqA1 GLU 271 HG3 -0.01 -0.03 -0.01 -0.04 2.34 2.25 1ndqA1 ALA 272 H -0.01 0.08 -0.14 -0.55 8.40 7.78 1ndqA1 ALA 272 HA 0.01 0.01 0.37 -0.75 4.34 3.97 1ndqA1 ALA 272 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 1ndqA1 ALA 273 H -0.01 0.44 -0.25 -0.55 8.40 8.03 1ndqA1 ALA 273 HA -0.09 0.07 0.45 -0.75 4.34 4.02 1ndqA1 ALA 273 HB3 0.02 -0.02 -0.00 -0.04 1.41 1.36 1ndqA1 THR 274 H 0.03 0.41 -0.47 -0.55 8.28 7.70 1ndqA1 THR 274 HA 0.01 0.20 0.97 -0.75 4.39 4.82 1ndqA1 THR 274 HB -0.01 -0.03 0.16 -0.04 4.32 4.39 1ndqA1 THR 274 HG23 -0.00 -0.02 -0.17 -0.04 1.22 0.99 1ndqA1 ARG 275 H 0.06 0.30 -0.31 -0.55 8.46 7.95 1ndqA1 ARG 275 HA 0.01 0.06 0.32 -0.75 4.34 3.98 1ndqA1 ARG 275 HB2 0.05 0.19 0.12 -0.04 1.90 2.21 1ndqA1 ARG 275 HB3 0.05 -0.04 0.05 -0.04 1.80 1.81 1ndqA1 ARG 275 HG2 0.02 -0.06 0.02 -0.04 1.67 1.61 1ndqA1 ARG 275 HG3 0.01 -0.00 0.02 -0.04 1.67 1.66 1ndqA1 ARG 275 HD2 0.01 -0.07 -0.05 -0.04 3.22 3.07 1ndqA1 ARG 275 HD3 0.01 0.09 -0.12 -0.04 3.22 3.16