============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 10 1.040 25.347 36.410 56.144 -99.200 -91.000 TRP6 10 1.020 27.537 35.886 56.744 -99.200 -91.000 PHE 12 1.000 21.621 40.245 56.823 -99.200 -91.000 HIS 15 0.900 18.005 41.633 64.120 -99.200 -91.000 TRP 21 1.040 6.962 33.001 65.364 -99.200 -91.000 TRP6 21 1.020 7.307 30.801 64.546 -99.200 -91.000 TYR 52 0.840 17.529 53.864 52.379 -99.200 -91.000 TYR 73 0.840 6.773 22.486 41.680 -99.200 -91.000 HIS 83 0.900 17.187 54.841 39.785 -99.200 -91.000 HIS 100 0.900 8.475 37.226 29.526 -99.200 -91.000 PHE 111 1.000 6.513 43.841 36.399 -99.200 -91.000 PHE 117 1.000 6.980 47.165 43.574 -99.200 -91.000 TRP 131 1.040 31.785 54.603 44.197 -99.200 -91.000 TRP6 131 1.020 31.206 56.569 43.074 -99.200 -91.000 TRP 134 1.040 36.978 50.380 46.212 -99.200 -91.000 TRP6 134 1.020 36.441 50.541 43.926 -99.200 -91.000 TYR 160 0.840 33.278 49.723 46.869 -99.200 -91.000 HIS 163 0.900 26.174 49.740 35.309 -99.200 -91.000 PHE 177 1.000 14.918 23.890 42.755 -99.200 -91.000 HIS 190 0.900 33.833 34.609 47.967 -99.200 -91.000 HIS 201 0.900 18.074 21.508 40.544 -99.200 -91.000 PHE 242 1.000 25.176 25.404 49.157 -99.200 -91.000 TYR 251 0.840 17.193 23.723 62.199 -99.200 -91.000 TYR 254 0.840 29.825 20.992 56.436 -99.200 -91.000 PHE 260 1.000 25.887 31.593 57.015 -99.200 -91.000 PHE 262 1.000 21.714 27.818 60.785 -99.200 -91.000 HIS 265 0.900 10.680 32.518 65.916 -99.200 -91.000 PHE 277 1.000 34.288 25.002 60.868 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 9gaaA1 THR 2 HA 0.04 0.05 0.30 -0.75 4.39 4.03 9gaaA1 THR 2 HB 0.03 -0.04 -0.03 -0.04 4.32 4.24 9gaaA1 THR 2 HG23 0.03 -0.04 -0.24 -0.04 1.22 0.93 9gaaA1 ASN 3 H 0.06 0.61 0.18 -0.55 8.53 8.83 9gaaA1 ASN 3 HA 0.08 0.07 0.73 -0.75 4.76 4.88 9gaaA1 ASN 3 HB2 0.09 -0.04 0.08 -0.04 2.88 2.96 9gaaA1 ASN 3 HB3 0.11 0.07 0.21 -0.04 2.79 3.14 9gaaA1 ASN 3 HD21 0.13 -0.14 -0.02 -0.04 7.03 6.97 9gaaA1 ASN 3 HD22 0.19 0.16 0.05 -0.04 7.74 8.10 9gaaA1 LYS 4 H 0.08 0.41 0.11 -0.55 8.42 8.46 9gaaA1 LYS 4 HA 0.09 -0.02 0.42 -0.75 4.32 4.06 9gaaA1 LYS 4 HB2 0.03 0.05 -0.12 -0.04 1.87 1.79 9gaaA1 LYS 4 HB3 0.05 0.06 -0.39 -0.04 1.79 1.47 9gaaA1 LYS 4 HG2 0.03 0.06 -0.20 -0.04 1.46 1.31 9gaaA1 LYS 4 HG3 0.02 -0.02 -0.25 -0.04 1.46 1.17 9gaaA1 LYS 4 HD2 0.01 -0.04 -0.11 -0.04 1.69 1.51 9gaaA1 LYS 4 HD3 0.02 0.01 -0.15 -0.04 1.68 1.52 9gaaA1 LYS 4 HE2 0.00 0.07 -0.01 -0.04 2.99 3.01 9gaaA1 LYS 4 HE3 0.00 -0.04 -0.21 -0.04 2.99 2.70 9gaaA1 PRO 5 HA 0.06 0.25 0.34 -0.51 4.44 4.59 9gaaA1 PRO 5 HB2 -0.08 -0.01 -0.08 -0.04 2.28 2.06 9gaaA1 PRO 5 HB3 -0.10 -0.19 0.05 -0.04 2.02 1.75 9gaaA1 PRO 5 HG2 -0.30 -0.01 -0.09 -0.04 2.03 1.59 9gaaA1 PRO 5 HG3 -0.42 0.12 -0.10 -0.04 2.03 1.59 9gaaA1 PRO 5 HD2 0.02 0.14 0.51 -0.04 3.68 4.32 9gaaA1 PRO 5 HD3 -0.06 0.05 0.03 -0.04 3.65 3.62 9gaaA1 ILE 6 H 0.13 0.57 0.35 -0.55 8.25 8.75 9gaaA1 ILE 6 HA 0.28 0.32 0.87 -0.75 4.18 4.90 9gaaA1 ILE 6 HB 0.13 0.05 -0.23 -0.04 1.89 1.80 9gaaA1 ILE 6 HG12 0.00 -0.09 -0.26 -0.04 1.49 1.10 9gaaA1 ILE 6 HG13 -0.01 0.10 -0.03 -0.04 1.21 1.23 9gaaA1 ILE 6 HG23 0.10 -0.00 0.01 -0.04 0.93 0.99 9gaaA1 ILE 6 HD13 -0.03 0.02 -0.08 -0.04 0.88 0.75 9gaaA1 VAL 7 H 0.13 0.65 0.38 -0.55 8.24 8.86 9gaaA1 VAL 7 HA 0.09 0.14 1.14 -0.75 4.13 4.75 9gaaA1 VAL 7 HB 0.11 -0.05 -0.18 -0.04 2.12 1.96 9gaaA1 VAL 7 HG13 0.08 0.01 -0.06 -0.04 0.97 0.96 9gaaA1 VAL 7 HG23 0.24 0.01 -0.05 -0.04 0.95 1.11 9gaaA1 LEU 8 H 0.05 0.69 0.39 -0.55 8.37 8.95 9gaaA1 LEU 8 HA 0.04 0.38 1.09 -0.75 4.35 5.10 9gaaA1 LEU 8 HB2 0.05 -0.12 -0.04 -0.04 1.64 1.49 9gaaA1 LEU 8 HB3 0.13 0.08 0.13 -0.04 1.64 1.94 9gaaA1 LEU 8 HG 0.01 -0.04 -0.14 -0.04 1.64 1.44 9gaaA1 LEU 8 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 9gaaA1 LEU 8 HD23 -0.21 -0.02 -0.25 -0.04 0.89 0.37 9gaaA1 SER 9 H 0.12 0.59 0.36 -0.55 8.46 8.99 9gaaA1 SER 9 HA 0.11 0.24 0.76 -0.75 4.49 4.84 9gaaA1 SER 9 HB2 0.11 0.03 0.19 -0.04 3.95 4.24 9gaaA1 SER 9 HB3 0.08 0.01 -0.01 -0.04 3.93 3.97 9gaaA1 THR 10 H 0.20 0.44 0.36 -0.55 8.28 8.74 9gaaA1 THR 10 HA 0.11 0.06 0.77 -0.75 4.39 4.58 9gaaA1 THR 10 HB 0.13 0.03 0.11 -0.04 4.32 4.55 9gaaA1 THR 10 HG23 0.17 0.06 -0.06 -0.04 1.22 1.35 9gaaA1 TRP 11 H -0.60 0.44 0.47 -0.55 7.97 7.74 9gaaA1 TRP 11 HA -0.39 0.17 0.47 -0.75 4.62 4.11 9gaaA1 TRP 11 HB2 -0.48 0.17 -0.08 -0.04 3.23 2.80 9gaaA1 TRP 11 HB3 -0.50 -0.18 0.22 -0.04 3.23 2.72 9gaaA1 TRP 11 HD1 0.21 0.17 -0.09 -0.04 7.22 7.46 9gaaA1 TRP 11 HE1 0.12 -0.05 -0.02 -0.04 10.20 10.21 9gaaA1 TRP 11 HE3 -0.17 -0.04 0.16 -0.04 7.59 7.49 9gaaA1 TRP 11 HZ2 0.04 -0.08 0.00 -0.04 7.44 7.36 9gaaA1 TRP 11 HZ3 0.04 0.20 0.11 -0.04 7.13 7.45 9gaaA1 TRP 11 HH2 0.09 0.03 -0.04 -0.04 7.19 7.23 9gaaA1 ASN 12 H 0.03 0.20 0.18 -0.55 8.53 8.40 9gaaA1 ASN 12 HA -0.05 0.09 0.22 -0.75 4.76 4.27 9gaaA1 ASN 12 HB2 -0.05 -0.00 0.09 -0.04 2.88 2.87 9gaaA1 ASN 12 HB3 -0.01 0.03 -0.01 -0.04 2.79 2.77 9gaaA1 ASN 12 HD21 -0.02 0.06 -0.01 -0.04 7.03 7.01 9gaaA1 ASN 12 HD22 -0.02 0.01 -0.00 -0.04 7.74 7.69 9gaaA1 PHE 13 H -0.09 0.13 -0.04 -0.55 8.34 7.79 9gaaA1 PHE 13 HA -0.27 0.07 0.49 -0.75 4.62 4.16 9gaaA1 PHE 13 HB2 0.04 -0.01 0.10 -0.04 3.15 3.24 9gaaA1 PHE 13 HB3 0.04 0.03 0.11 -0.04 3.06 3.19 9gaaA1 PHE 13 HD2 0.05 0.03 -0.06 -0.04 7.28 7.26 9gaaA1 PHE 13 HE2 0.14 0.03 0.01 -0.04 7.38 7.52 9gaaA1 PHE 13 HZ 0.10 0.28 -0.21 -0.04 7.32 7.45 9gaaA1 GLY 14 H 0.29 0.42 -0.76 -0.55 8.43 7.83 9gaaA1 GLY 14 HA2 0.10 -0.01 0.30 -0.51 4.01 3.89 9gaaA1 GLY 14 HA3 0.12 0.16 0.05 -0.51 4.01 3.83 9gaaA1 LEU 15 H -0.20 0.60 -0.24 -0.55 8.37 7.97 9gaaA1 LEU 15 HA -0.07 0.03 0.23 -0.75 4.35 3.79 9gaaA1 LEU 15 HB2 -0.21 0.09 0.11 -0.04 1.64 1.59 9gaaA1 LEU 15 HB3 -0.01 0.01 -0.13 -0.04 1.64 1.48 9gaaA1 LEU 15 HG -0.10 -0.01 -0.09 -0.04 1.64 1.41 9gaaA1 LEU 15 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 9gaaA1 LEU 15 HD23 -0.11 -0.02 -0.24 -0.04 0.89 0.47 9gaaA1 HIS 16 H -0.87 0.20 -0.16 -0.55 8.41 7.04 9gaaA1 HIS 16 HA 0.04 0.07 0.32 -0.75 4.63 4.31 9gaaA1 HIS 16 HB2 0.05 0.07 -0.05 -0.04 3.26 3.30 9gaaA1 HIS 16 HB3 0.04 0.01 -0.01 -0.04 3.20 3.20 9gaaA1 HIS 16 HD2 0.09 0.00 0.03 -0.04 6.97 7.05 9gaaA1 HIS 16 HE1 0.02 0.02 -0.03 -0.04 7.75 7.71 9gaaA1 ALA 17 H -0.01 0.46 -0.12 -0.55 8.40 8.19 9gaaA1 ALA 17 HA 0.05 0.08 0.49 -0.75 4.34 4.21 9gaaA1 ALA 17 HB3 -0.01 -0.00 -0.02 -0.04 1.41 1.34 9gaaA1 ASN 18 H 0.04 0.61 -0.38 -0.55 8.53 8.26 9gaaA1 ASN 18 HA 0.11 -0.06 0.29 -0.75 4.76 4.35 9gaaA1 ASN 18 HB2 0.06 0.25 0.12 -0.04 2.88 3.27 9gaaA1 ASN 18 HB3 0.17 -0.06 -0.14 -0.04 2.79 2.72 9gaaA1 ASN 18 HD21 0.03 0.14 -0.55 -0.04 7.03 6.61 9gaaA1 ASN 18 HD22 0.00 -0.03 -0.37 -0.04 7.74 7.30 9gaaA1 VAL 19 H 0.12 0.39 -0.23 -0.55 8.24 7.97 9gaaA1 VAL 19 HA 0.21 0.01 0.40 -0.75 4.13 4.00 9gaaA1 VAL 19 HB 0.12 0.15 0.14 -0.04 2.12 2.50 9gaaA1 VAL 19 HG13 0.11 -0.01 -0.08 -0.04 0.97 0.95 9gaaA1 VAL 19 HG23 0.11 0.05 0.01 -0.04 0.95 1.08 9gaaA1 GLU 20 H 0.10 0.41 -0.12 -0.55 8.60 8.43 9gaaA1 GLU 20 HA 0.07 0.04 0.47 -0.75 4.29 4.11 9gaaA1 GLU 20 HB2 0.06 0.12 0.07 -0.04 2.09 2.30 9gaaA1 GLU 20 HB3 0.04 -0.04 -0.14 -0.04 1.99 1.81 9gaaA1 GLU 20 HG2 0.07 0.10 0.06 -0.04 2.34 2.53 9gaaA1 GLU 20 HG3 0.05 -0.01 0.01 -0.04 2.34 2.34 9gaaA1 ALA 21 H 0.09 0.49 -0.14 -0.55 8.40 8.29 9gaaA1 ALA 21 HA 0.04 0.06 0.44 -0.75 4.34 4.12 9gaaA1 ALA 21 HB3 0.09 0.00 -0.02 -0.04 1.41 1.44 9gaaA1 TRP 22 H 0.24 0.63 -0.21 -0.55 7.97 8.08 9gaaA1 TRP 22 HA -0.17 -0.07 0.22 -0.75 4.62 3.85 9gaaA1 TRP 22 HB2 -0.42 0.14 0.08 -0.04 3.23 2.98 9gaaA1 TRP 22 HB3 -0.16 0.11 0.05 -0.04 3.23 3.19 9gaaA1 TRP 22 HD1 -0.08 0.03 -0.12 -0.04 7.22 7.01 9gaaA1 TRP 22 HE1 -0.02 0.03 -0.05 -0.04 10.20 10.13 9gaaA1 TRP 22 HE3 -0.28 -0.05 -0.18 -0.04 7.59 7.05 9gaaA1 TRP 22 HZ2 0.00 0.02 -0.16 -0.04 7.44 7.26 9gaaA1 TRP 22 HZ3 -0.05 0.02 -0.44 -0.04 7.13 6.61 9gaaA1 TRP 22 HH2 0.00 0.10 -0.27 -0.04 7.19 6.99 9gaaA1 LYS 23 H 0.09 0.41 -0.39 -0.55 8.42 7.98 9gaaA1 LYS 23 HA -0.03 0.02 0.32 -0.75 4.32 3.87 9gaaA1 LYS 23 HB2 0.02 0.26 0.09 -0.04 1.87 2.21 9gaaA1 LYS 23 HB3 -0.00 -0.06 -0.02 -0.04 1.79 1.67 9gaaA1 LYS 23 HG2 0.05 -0.05 0.01 -0.04 1.46 1.44 9gaaA1 LYS 23 HG3 0.10 0.20 0.07 -0.04 1.46 1.79 9gaaA1 LYS 23 HD2 0.05 -0.00 0.03 -0.04 1.69 1.72 9gaaA1 LYS 23 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 9gaaA1 LYS 23 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 9gaaA1 LYS 23 HE3 0.07 0.01 -0.10 -0.04 2.99 2.92 9gaaA1 VAL 24 H -0.06 0.38 -0.39 -0.55 8.24 7.62 9gaaA1 VAL 24 HA -0.09 0.10 0.56 -0.75 4.13 3.95 9gaaA1 VAL 24 HB -0.06 0.16 0.14 -0.04 2.12 2.32 9gaaA1 VAL 24 HG13 -0.06 -0.04 -0.23 -0.04 0.97 0.60 9gaaA1 VAL 24 HG23 -0.03 0.02 -0.14 -0.04 0.95 0.76 9gaaA1 LEU 25 H -0.20 0.56 0.06 -0.55 8.37 8.24 9gaaA1 LEU 25 HA -0.23 0.01 0.28 -0.75 4.35 3.66 9gaaA1 LEU 25 HB2 -0.59 0.04 -0.02 -0.04 1.64 1.03 9gaaA1 LEU 25 HB3 -0.40 -0.02 -0.08 -0.04 1.64 1.10 9gaaA1 LEU 25 HG -0.07 0.13 -0.10 -0.04 1.64 1.56 9gaaA1 LEU 25 HD13 0.12 0.00 -0.27 -0.04 0.93 0.74 9gaaA1 LEU 25 HD23 -0.07 -0.02 -0.19 -0.04 0.89 0.57 9gaaA1 SER 26 H -0.96 0.73 -0.01 -0.55 8.46 7.67 9gaaA1 SER 26 HA -0.75 0.04 0.51 -0.75 4.49 3.53 9gaaA1 SER 26 HB2 -0.31 -0.04 0.08 -0.04 3.95 3.64 9gaaA1 SER 26 HB3 -1.44 -0.05 0.06 -0.04 3.93 2.46 9gaaA1 LYS 27 H -0.25 0.38 -0.62 -0.55 8.42 7.37 9gaaA1 LYS 27 HA -0.12 0.17 0.81 -0.75 4.32 4.42 9gaaA1 LYS 27 HB2 -0.11 0.05 0.09 -0.04 1.87 1.86 9gaaA1 LYS 27 HB3 -0.08 -0.06 0.16 -0.04 1.79 1.77 9gaaA1 LYS 27 HG2 -0.13 0.03 -0.14 -0.04 1.46 1.17 9gaaA1 LYS 27 HG3 -0.07 -0.02 0.04 -0.04 1.46 1.36 9gaaA1 LYS 27 HD2 -0.05 -0.05 0.01 -0.04 1.69 1.55 9gaaA1 LYS 27 HD3 -0.08 0.09 -0.05 -0.04 1.68 1.60 9gaaA1 LYS 27 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.85 9gaaA1 LYS 27 HE3 -0.05 0.00 -0.11 -0.04 2.99 2.79 9gaaA1 GLY 28 H -0.20 0.51 -0.18 -0.55 8.43 8.01 9gaaA1 GLY 28 HA2 -0.12 -0.07 0.38 -0.51 4.01 3.70 9gaaA1 GLY 28 HA3 -0.08 0.05 0.48 -0.51 4.01 3.95 9gaaA1 GLY 29 H -0.13 0.41 -0.09 -0.55 8.43 8.08 9gaaA1 GLY 29 HA2 -0.06 0.10 0.54 -0.51 4.01 4.08 9gaaA1 GLY 29 HA3 -0.08 0.03 0.17 -0.51 4.01 3.62 9gaaA1 LYS 30 H -0.04 0.15 0.10 -0.55 8.42 8.07 9gaaA1 LYS 30 HA -0.04 0.11 0.51 -0.75 4.32 4.14 9gaaA1 LYS 30 HB2 -0.03 -0.04 0.08 -0.04 1.87 1.84 9gaaA1 LYS 30 HB3 -0.03 -0.17 -0.03 -0.04 1.79 1.52 9gaaA1 LYS 30 HG2 -0.03 0.03 0.04 -0.04 1.46 1.46 9gaaA1 LYS 30 HG3 -0.03 0.10 0.06 -0.04 1.46 1.54 9gaaA1 LYS 30 HD2 -0.02 0.11 0.03 -0.04 1.69 1.77 9gaaA1 LYS 30 HD3 -0.02 -0.05 0.04 -0.04 1.68 1.60 9gaaA1 LYS 30 HE2 -0.02 -0.14 0.01 -0.04 2.99 2.80 9gaaA1 LYS 30 HE3 -0.02 0.07 0.01 -0.04 2.99 3.01 9gaaA1 ALA 31 H -0.04 0.20 0.11 -0.55 8.40 8.13 9gaaA1 ALA 31 HA -0.02 0.12 0.21 -0.75 4.34 3.89 9gaaA1 ALA 31 HB3 -0.02 0.03 -0.06 -0.04 1.41 1.32 9gaaA1 LEU 32 H -0.03 0.08 -0.24 -0.55 8.37 7.64 9gaaA1 LEU 32 HA -0.01 0.09 0.31 -0.75 4.35 3.98 9gaaA1 LEU 32 HB2 -0.02 -0.04 0.08 -0.04 1.64 1.61 9gaaA1 LEU 32 HB3 -0.02 -0.00 0.00 -0.04 1.64 1.58 9gaaA1 LEU 32 HG -0.00 0.03 -0.21 -0.04 1.64 1.42 9gaaA1 LEU 32 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 9gaaA1 LEU 32 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 9gaaA1 ASP 33 H -0.02 0.13 -0.28 -0.55 8.40 7.68 9gaaA1 ASP 33 HA -0.00 0.09 0.37 -0.75 4.63 4.34 9gaaA1 ASP 33 HB2 -0.02 0.07 0.05 -0.04 2.71 2.76 9gaaA1 ASP 33 HB3 -0.01 0.05 -0.03 -0.04 2.70 2.66 9gaaA1 ALA 34 H -0.02 0.47 -0.21 -0.55 8.40 8.10 9gaaA1 ALA 34 HA -0.00 0.07 0.41 -0.75 4.34 4.07 9gaaA1 ALA 34 HB3 -0.02 0.01 -0.00 -0.04 1.41 1.36 9gaaA1 VAL 35 H 0.00 0.56 -0.21 -0.55 8.24 8.04 9gaaA1 VAL 35 HA 0.03 0.04 0.30 -0.75 4.13 3.74 9gaaA1 VAL 35 HB 0.02 -0.03 -0.12 -0.04 2.12 1.96 9gaaA1 VAL 35 HG13 0.02 0.05 -0.23 -0.04 0.97 0.77 9gaaA1 VAL 35 HG23 0.00 0.05 -0.17 -0.04 0.95 0.79 9gaaA1 GLU 36 H 0.01 0.43 -0.26 -0.55 8.60 8.23 9gaaA1 GLU 36 HA 0.02 -0.02 0.22 -0.75 4.29 3.75 9gaaA1 GLU 36 HB2 0.02 0.02 -0.00 -0.04 2.09 2.08 9gaaA1 GLU 36 HB3 0.02 0.10 0.09 -0.04 1.99 2.16 9gaaA1 GLU 36 HG2 0.03 0.03 -0.45 -0.04 2.34 1.90 9gaaA1 GLU 36 HG3 0.04 -0.12 -0.18 -0.04 2.34 2.04 9gaaA1 LYS 37 H 0.01 0.61 -0.14 -0.55 8.42 8.35 9gaaA1 LYS 37 HA 0.02 -0.00 0.45 -0.75 4.32 4.03 9gaaA1 LYS 37 HB2 0.01 0.27 0.14 -0.04 1.87 2.25 9gaaA1 LYS 37 HB3 0.01 0.08 -0.01 -0.04 1.79 1.83 9gaaA1 LYS 37 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.35 9gaaA1 LYS 37 HG3 0.00 -0.01 -0.08 -0.04 1.46 1.33 9gaaA1 LYS 37 HD2 0.02 0.03 -0.36 -0.04 1.69 1.34 9gaaA1 LYS 37 HD3 0.02 -0.08 -0.12 -0.04 1.68 1.47 9gaaA1 LYS 37 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 9gaaA1 LYS 37 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 9gaaA1 GLY 38 H 0.02 0.55 -0.31 -0.55 8.43 8.15 9gaaA1 GLY 38 HA2 0.03 0.04 0.36 -0.51 4.01 3.93 9gaaA1 GLY 38 HA3 0.03 0.06 0.25 -0.51 4.01 3.85 9gaaA1 VAL 39 H 0.01 0.55 -0.09 -0.55 8.24 8.16 9gaaA1 VAL 39 HA -0.05 0.05 0.44 -0.75 4.13 3.82 9gaaA1 VAL 39 HB -0.03 -0.07 0.03 -0.04 2.12 2.02 9gaaA1 VAL 39 HG13 0.00 0.03 -0.10 -0.04 0.97 0.86 9gaaA1 VAL 39 HG23 0.01 0.07 -0.03 -0.04 0.95 0.95 9gaaA1 ARG 40 H 0.01 0.45 -0.42 -0.55 8.46 7.94 9gaaA1 ARG 40 HA 0.01 -0.08 0.28 -0.75 4.34 3.80 9gaaA1 ARG 40 HB2 0.02 0.25 0.13 -0.04 1.90 2.26 9gaaA1 ARG 40 HB3 0.02 -0.02 -0.11 -0.04 1.80 1.65 9gaaA1 ARG 40 HG2 0.04 -0.16 -0.01 -0.04 1.67 1.50 9gaaA1 ARG 40 HG3 0.03 0.11 0.00 -0.04 1.67 1.77 9gaaA1 ARG 40 HD2 0.03 0.03 -0.14 -0.04 3.22 3.09 9gaaA1 ARG 40 HD3 0.03 0.02 -0.07 -0.04 3.22 3.15 9gaaA1 LEU 41 H 0.01 0.43 -0.35 -0.55 8.37 7.91 9gaaA1 LEU 41 HA 0.02 0.03 0.38 -0.75 4.35 4.04 9gaaA1 LEU 41 HB2 0.03 0.06 0.12 -0.04 1.64 1.81 9gaaA1 LEU 41 HB3 0.01 0.12 0.12 -0.04 1.64 1.86 9gaaA1 LEU 41 HG 0.04 -0.04 -0.22 -0.04 1.64 1.38 9gaaA1 LEU 41 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.92 9gaaA1 LEU 41 HD23 0.10 -0.00 -0.20 -0.04 0.89 0.74 9gaaA1 VAL 42 H -0.06 0.29 -0.24 -0.55 8.24 7.68 9gaaA1 VAL 42 HA -0.05 0.02 0.45 -0.75 4.13 3.79 9gaaA1 VAL 42 HB -0.23 0.13 0.15 -0.04 2.12 2.13 9gaaA1 VAL 42 HG13 -0.59 -0.02 -0.02 -0.04 0.97 0.30 9gaaA1 VAL 42 HG23 -0.22 0.00 -0.00 -0.04 0.95 0.68 9gaaA1 GLU 43 H -0.03 0.43 -0.03 -0.55 8.60 8.42 9gaaA1 GLU 43 HA 0.01 -0.03 0.25 -0.75 4.29 3.76 9gaaA1 GLU 43 HB2 0.02 0.09 0.11 -0.04 2.09 2.26 9gaaA1 GLU 43 HB3 0.03 0.23 0.06 -0.04 1.99 2.26 9gaaA1 GLU 43 HG2 -0.00 -0.08 0.05 -0.04 2.34 2.26 9gaaA1 GLU 43 HG3 -0.02 0.14 -0.01 -0.04 2.34 2.41 9gaaA1 ASP 44 H 0.04 0.48 -0.33 -0.55 8.40 8.04 9gaaA1 ASP 44 HA 0.10 0.00 0.51 -0.75 4.63 4.49 9gaaA1 ASP 44 HB2 0.05 0.15 0.11 -0.04 2.71 2.97 9gaaA1 ASP 44 HB3 0.07 -0.07 -0.00 -0.04 2.70 2.66 9gaaA1 ASP 45 H 0.05 0.28 -0.25 -0.55 8.40 7.94 9gaaA1 ASP 45 HA 0.06 0.11 0.69 -0.75 4.63 4.73 9gaaA1 ASP 45 HB2 0.04 0.15 0.15 -0.04 2.71 3.01 9gaaA1 ASP 45 HB3 0.03 0.04 0.24 -0.04 2.70 2.96 9gaaA1 PRO 46 HA -0.34 0.16 0.49 -0.51 4.44 4.24 9gaaA1 PRO 46 HB2 -0.40 -0.03 0.01 -0.04 2.28 1.82 9gaaA1 PRO 46 HB3 -1.16 0.09 0.03 -0.04 2.02 0.95 9gaaA1 PRO 46 HG2 -0.10 -0.04 0.03 -0.04 2.03 1.89 9gaaA1 PRO 46 HG3 -0.08 0.05 0.08 -0.04 2.03 2.04 9gaaA1 PRO 46 HD2 0.01 0.01 0.29 -0.04 3.68 3.95 9gaaA1 PRO 46 HD3 0.10 0.42 0.34 -0.04 3.65 4.47 9gaaA1 THR 47 H -0.05 0.11 -0.09 -0.55 8.28 7.70 9gaaA1 THR 47 HA -0.05 0.17 0.71 -0.75 4.39 4.47 9gaaA1 THR 47 HB -0.01 0.01 0.12 -0.04 4.32 4.39 9gaaA1 THR 47 HG23 -0.03 0.00 -0.00 -0.04 1.22 1.15 9gaaA1 GLU 48 H -0.01 0.19 -0.67 -0.55 8.60 7.56 9gaaA1 GLU 48 HA 0.08 0.01 0.72 -0.75 4.29 4.35 9gaaA1 GLU 48 HB2 0.04 -0.11 0.12 -0.04 2.09 2.11 9gaaA1 GLU 48 HB3 0.02 0.26 0.26 -0.04 1.99 2.49 9gaaA1 GLU 48 HG2 0.01 -0.04 0.06 -0.04 2.34 2.34 9gaaA1 GLU 48 HG3 0.25 -0.07 0.03 -0.04 2.34 2.51 9gaaA1 ARG 49 H 0.00 0.20 -0.04 -0.55 8.46 8.08 9gaaA1 ARG 49 HA -0.04 0.27 -0.04 -0.75 4.34 3.77 9gaaA1 ARG 49 HB2 -0.05 -0.06 -0.06 -0.04 1.90 1.68 9gaaA1 ARG 49 HB3 -0.05 0.04 0.10 -0.04 1.80 1.85 9gaaA1 ARG 49 HG2 -0.03 0.09 -0.15 -0.04 1.67 1.54 9gaaA1 ARG 49 HG3 -0.04 -0.06 0.01 -0.04 1.67 1.54 9gaaA1 ARG 49 HD2 -0.06 0.19 -0.08 -0.04 3.22 3.22 9gaaA1 ARG 49 HD3 -0.04 -0.10 0.03 -0.04 3.22 3.06 9gaaA1 SER 50 H 0.04 0.03 -0.39 -0.55 8.46 7.60 9gaaA1 SER 50 HA -0.05 0.25 1.05 -0.75 4.49 4.99 9gaaA1 SER 50 HB2 -0.01 -0.08 0.13 -0.04 3.95 3.94 9gaaA1 SER 50 HB3 -0.06 0.01 0.01 -0.04 3.93 3.84 9gaaA1 VAL 51 H 0.02 0.42 -0.23 -0.55 8.24 7.90 9gaaA1 VAL 51 HA 0.00 -0.07 0.52 -0.75 4.13 3.83 9gaaA1 VAL 51 HB -0.05 0.12 -0.12 -0.04 2.12 2.03 9gaaA1 VAL 51 HG13 -0.06 -0.01 -0.17 -0.04 0.97 0.69 9gaaA1 VAL 51 HG23 -0.04 -0.01 -0.19 -0.04 0.95 0.67 9gaaA1 GLY 52 H -0.00 0.04 -0.12 -0.55 8.43 7.80 9gaaA1 GLY 52 HA2 0.02 -0.02 0.31 -0.51 4.01 3.81 9gaaA1 GLY 52 HA3 0.04 0.10 0.33 -0.51 4.01 3.97 9gaaA1 TYR 53 H 0.16 0.67 0.27 -0.55 8.29 8.84 9gaaA1 TYR 53 HA -0.01 -0.08 0.23 -0.75 4.56 3.96 9gaaA1 TYR 53 HB2 0.00 -0.06 0.14 -0.04 3.06 3.11 9gaaA1 TYR 53 HB3 0.00 0.10 -0.18 -0.04 2.98 2.86 9gaaA1 TYR 53 HD2 0.01 0.20 0.10 -0.04 7.15 7.42 9gaaA1 TYR 53 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.81 9gaaA1 GLY 54 H -0.05 0.50 0.09 -0.55 8.43 8.43 9gaaA1 GLY 54 HA2 -0.23 0.05 1.03 -0.51 4.01 4.35 9gaaA1 GLY 54 HA3 -0.15 0.15 0.38 -0.51 4.01 3.88 9gaaA1 GLY 55 H -0.00 0.47 -0.49 -0.55 8.43 7.86 9gaaA1 GLY 55 HA2 -0.05 0.07 -0.04 -0.51 4.01 3.47 9gaaA1 GLY 55 HA3 -0.04 -0.04 0.02 -0.51 4.01 3.43 9gaaA1 ARG 56 H -0.11 0.22 0.21 -0.55 8.46 8.23 9gaaA1 ARG 56 HA -0.08 0.08 0.57 -0.75 4.34 4.16 9gaaA1 ARG 56 HB2 -0.26 -0.06 0.17 -0.04 1.90 1.71 9gaaA1 ARG 56 HB3 -0.39 -0.01 0.02 -0.04 1.80 1.38 9gaaA1 ARG 56 HG2 -0.05 -0.00 0.02 -0.04 1.67 1.60 9gaaA1 ARG 56 HG3 -0.10 0.14 0.11 -0.04 1.67 1.79 9gaaA1 ARG 56 HD2 -0.19 -0.06 -0.02 -0.04 3.22 2.92 9gaaA1 ARG 56 HD3 -0.11 0.00 -0.15 -0.04 3.22 2.92 9gaaA1 PRO 57 HA -0.16 0.08 0.14 -0.51 4.44 3.99 9gaaA1 PRO 57 HB2 -0.39 -0.20 -0.63 -0.04 2.28 1.03 9gaaA1 PRO 57 HB3 -0.21 0.00 -0.35 -0.04 2.02 1.42 9gaaA1 PRO 57 HG2 -0.26 0.07 -0.10 -0.04 2.03 1.70 9gaaA1 PRO 57 HG3 -0.23 0.04 -0.07 -0.04 2.03 1.73 9gaaA1 PRO 57 HD2 0.04 0.05 0.14 -0.04 3.68 3.88 9gaaA1 PRO 57 HD3 -0.02 0.16 0.15 -0.04 3.65 3.89 9gaaA1 ASP 58 H -0.15 0.50 0.21 -0.55 8.40 8.41 9gaaA1 ASP 58 HA -0.11 0.09 0.68 -0.75 4.63 4.53 9gaaA1 ASP 58 HB2 0.02 0.21 -0.09 -0.04 2.71 2.80 9gaaA1 ASP 58 HB3 -0.04 0.07 0.07 -0.04 2.70 2.76 9gaaA1 ARG 59 H 0.07 0.69 0.09 -0.55 8.46 8.76 9gaaA1 ARG 59 HA 0.36 0.15 0.17 -0.75 4.34 4.26 9gaaA1 ARG 59 HB2 0.55 0.02 0.11 -0.04 1.90 2.55 9gaaA1 ARG 59 HB3 0.18 0.29 0.05 -0.04 1.80 2.28 9gaaA1 ARG 59 HG2 0.16 -0.07 0.15 -0.04 1.67 1.87 9gaaA1 ARG 59 HG3 0.23 -0.04 -0.07 -0.04 1.67 1.75 9gaaA1 ARG 59 HD2 0.40 0.06 0.01 -0.04 3.22 3.65 9gaaA1 ARG 59 HD3 0.20 0.06 -0.12 -0.04 3.22 3.32 9gaaA1 ASP 60 H 0.06 -0.04 -0.32 -0.55 8.40 7.55 9gaaA1 ASP 60 HA 0.23 0.21 0.61 -0.75 4.63 4.93 9gaaA1 ASP 60 HB2 -0.10 -0.12 0.01 -0.04 2.71 2.46 9gaaA1 ASP 60 HB3 -0.08 0.06 0.12 -0.04 2.70 2.75 9gaaA1 GLY 61 H -0.52 0.66 -0.36 -0.55 8.43 7.66 9gaaA1 GLY 61 HA2 -2.08 0.08 0.21 -0.51 4.01 1.71 9gaaA1 GLY 61 HA3 -1.81 0.14 0.52 -0.51 4.01 2.35 9gaaA1 ARG 62 H -0.27 -0.05 -0.27 -0.55 8.46 7.31 9gaaA1 ARG 62 HA -0.21 0.23 0.81 -0.75 4.34 4.42 9gaaA1 ARG 62 HB2 -0.04 -0.11 -0.01 -0.04 1.90 1.70 9gaaA1 ARG 62 HB3 -0.10 0.04 -0.11 -0.04 1.80 1.59 9gaaA1 ARG 62 HG2 -0.16 0.11 -0.19 -0.04 1.67 1.39 9gaaA1 ARG 62 HG3 -0.21 0.00 -0.20 -0.04 1.67 1.22 9gaaA1 ARG 62 HD2 -0.26 -0.07 -0.06 -0.04 3.22 2.79 9gaaA1 ARG 62 HD3 -0.06 -0.01 -0.08 -0.04 3.22 3.04 9gaaA1 VAL 63 H -0.14 0.17 0.10 -0.55 8.24 7.82 9gaaA1 VAL 63 HA -0.11 0.18 0.64 -0.75 4.13 4.09 9gaaA1 VAL 63 HB -0.07 -0.19 0.07 -0.04 2.12 1.90 9gaaA1 VAL 63 HG13 -0.04 0.04 -0.24 -0.04 0.97 0.69 9gaaA1 VAL 63 HG23 -0.08 0.06 -0.20 -0.04 0.95 0.69 9gaaA1 THR 64 H -0.08 0.35 0.10 -0.55 8.28 8.10 9gaaA1 THR 64 HA -0.08 0.26 0.70 -0.75 4.39 4.51 9gaaA1 THR 64 HB -0.06 -0.08 -0.25 -0.04 4.32 3.88 9gaaA1 THR 64 HG23 -0.02 0.02 -0.32 -0.04 1.22 0.86 9gaaA1 LEU 65 H -0.06 0.75 0.27 -0.55 8.37 8.79 9gaaA1 LEU 65 HA -0.04 0.26 0.81 -0.75 4.35 4.63 9gaaA1 LEU 65 HB2 -0.04 -0.04 0.02 -0.04 1.64 1.54 9gaaA1 LEU 65 HB3 -0.03 0.00 0.05 -0.04 1.64 1.63 9gaaA1 LEU 65 HG -0.04 0.03 -0.10 -0.04 1.64 1.48 9gaaA1 LEU 65 HD13 -0.01 0.03 -0.09 -0.04 0.93 0.83 9gaaA1 LEU 65 HD23 -0.03 0.01 -0.24 -0.04 0.89 0.60 9gaaA1 ASP 66 H -0.02 0.52 0.36 -0.55 8.40 8.71 9gaaA1 ASP 66 HA -0.02 0.26 1.00 -0.75 4.63 5.11 9gaaA1 ASP 66 HB2 -0.01 -0.09 0.06 -0.04 2.71 2.63 9gaaA1 ASP 66 HB3 -0.01 0.06 0.10 -0.04 2.70 2.81 9gaaA1 ALA 67 H -0.01 0.74 0.43 -0.55 8.40 9.01 9gaaA1 ALA 67 HA 0.01 0.13 0.45 -0.75 4.34 4.18 9gaaA1 ALA 67 HB3 -0.01 0.02 -0.08 -0.04 1.41 1.30 9gaaA1 CYS 68 H 0.02 0.48 0.43 -0.55 8.50 8.88 9gaaA1 CYS 68 HA 0.01 0.25 0.94 -0.75 4.58 5.02 9gaaA1 CYS 68 HB2 0.02 0.12 0.24 -0.04 2.97 3.31 9gaaA1 CYS 68 HB3 0.02 -0.02 0.06 -0.04 2.97 2.99 9gaaA1 ILE 69 H 0.01 0.64 0.47 -0.55 8.25 8.82 9gaaA1 ILE 69 HA 0.01 0.27 0.94 -0.75 4.18 4.64 9gaaA1 ILE 69 HB 0.01 -0.03 -0.25 -0.04 1.89 1.58 9gaaA1 ILE 69 HG12 -0.00 -0.06 -0.01 -0.04 1.49 1.38 9gaaA1 ILE 69 HG13 0.01 0.12 0.16 -0.04 1.21 1.46 9gaaA1 ILE 69 HG23 0.01 0.01 -0.20 -0.04 0.93 0.71 9gaaA1 ILE 69 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.78 9gaaA1 MET 70 H -0.02 0.50 0.33 -0.55 8.47 8.73 9gaaA1 MET 70 HA -0.04 0.34 0.90 -0.75 4.52 4.97 9gaaA1 MET 70 HB2 -0.03 0.04 -0.20 -0.04 2.15 1.92 9gaaA1 MET 70 HB3 -0.06 -0.12 -0.01 -0.04 2.03 1.80 9gaaA1 MET 70 HG2 -0.20 -0.01 -0.07 -0.04 2.63 2.30 9gaaA1 MET 70 HG3 -0.12 0.16 0.02 -0.04 2.56 2.57 9gaaA1 MET 70 HE3 -0.32 0.04 0.05 -0.04 2.10 1.84 9gaaA1 ASP 71 H -0.07 0.49 0.21 -0.55 8.40 8.47 9gaaA1 ASP 71 HA -0.07 0.12 0.84 -0.75 4.63 4.77 9gaaA1 ASP 71 HB2 -0.05 -0.08 0.19 -0.04 2.71 2.73 9gaaA1 ASP 71 HB3 -0.04 0.07 0.03 -0.04 2.70 2.72 9gaaA1 GLU 72 H -0.09 0.08 0.20 -0.55 8.60 8.24 9gaaA1 GLU 72 HA -0.20 0.14 0.56 -0.75 4.29 4.03 9gaaA1 GLU 72 HB2 -0.10 -0.01 0.25 -0.04 2.09 2.19 9gaaA1 GLU 72 HB3 -0.08 0.06 0.16 -0.04 1.99 2.08 9gaaA1 GLU 72 HG2 -0.08 0.08 -0.19 -0.04 2.34 2.11 9gaaA1 GLU 72 HG3 -0.05 0.02 0.02 -0.04 2.34 2.29 9gaaA1 ASN 73 H -0.17 0.01 -0.28 -0.55 8.53 7.55 9gaaA1 ASN 73 HA -0.35 0.29 1.03 -0.75 4.76 4.98 9gaaA1 ASN 73 HB2 -0.05 -0.02 -0.08 -0.04 2.88 2.69 9gaaA1 ASN 73 HB3 -0.02 -0.01 0.14 -0.04 2.79 2.86 9gaaA1 ASN 73 HD21 0.08 0.03 0.04 -0.04 7.03 7.14 9gaaA1 ASN 73 HD22 0.04 -0.01 0.06 -0.04 7.74 7.79 9gaaA1 TYR 74 H -0.62 0.21 -0.15 -0.55 8.29 7.18 9gaaA1 TYR 74 HA -0.06 0.05 0.28 -0.75 4.56 4.08 9gaaA1 TYR 74 HB2 -0.01 0.21 0.08 -0.04 3.06 3.31 9gaaA1 TYR 74 HB3 0.00 -0.00 0.16 -0.04 2.98 3.10 9gaaA1 TYR 74 HD2 -0.01 0.11 -0.14 -0.04 7.15 7.06 9gaaA1 TYR 74 HE2 -0.01 0.01 0.03 -0.04 6.85 6.84 9gaaA1 ASN 75 H -0.04 -0.15 -0.46 -0.55 8.53 7.33 9gaaA1 ASN 75 HA 0.03 0.21 0.69 -0.75 4.76 4.95 9gaaA1 ASN 75 HB2 -0.01 -0.22 0.03 -0.04 2.88 2.63 9gaaA1 ASN 75 HB3 0.01 0.16 0.04 -0.04 2.79 2.96 9gaaA1 ASN 75 HD21 0.03 0.01 -0.01 -0.04 7.03 7.03 9gaaA1 ASN 75 HD22 0.03 0.10 0.02 -0.04 7.74 7.85 9gaaA1 ILE 76 H 0.02 0.41 0.29 -0.55 8.25 8.41 9gaaA1 ILE 76 HA -0.00 0.16 0.97 -0.75 4.18 4.55 9gaaA1 ILE 76 HB 0.02 0.01 0.09 -0.04 1.89 1.97 9gaaA1 ILE 76 HG12 0.05 0.10 0.02 -0.04 1.49 1.62 9gaaA1 ILE 76 HG13 0.03 0.04 0.08 -0.04 1.21 1.31 9gaaA1 ILE 76 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.71 9gaaA1 ILE 76 HD13 0.05 -0.02 -0.02 -0.04 0.88 0.85 9gaaA1 GLY 77 H 0.01 0.51 0.41 -0.55 8.43 8.81 9gaaA1 GLY 77 HA2 -0.00 0.25 0.84 -0.51 4.01 4.59 9gaaA1 GLY 77 HA3 0.01 0.18 0.42 -0.51 4.01 4.11 9gaaA1 SER 78 H -0.02 0.38 0.35 -0.55 8.46 8.62 9gaaA1 SER 78 HA -0.00 0.18 1.15 -0.75 4.49 5.06 9gaaA1 SER 78 HB2 0.01 0.02 0.03 -0.04 3.95 3.97 9gaaA1 SER 78 HB3 -0.00 0.10 0.15 -0.04 3.93 4.14 9gaaA1 VAL 79 H -0.01 0.71 0.50 -0.55 8.24 8.89 9gaaA1 VAL 79 HA -0.03 0.35 0.99 -0.75 4.13 4.70 9gaaA1 VAL 79 HB -0.03 -0.03 0.01 -0.04 2.12 2.04 9gaaA1 VAL 79 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 9gaaA1 VAL 79 HG23 -0.04 -0.03 0.01 -0.04 0.95 0.85 9gaaA1 ALA 80 H -0.03 0.47 0.36 -0.55 8.40 8.66 9gaaA1 ALA 80 HA -0.03 0.10 0.95 -0.75 4.34 4.61 9gaaA1 ALA 80 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.33 9gaaA1 CYS 81 H -0.04 0.20 -0.07 -0.55 8.50 8.04 9gaaA1 CYS 81 HA -0.06 0.06 0.13 -0.75 4.58 3.95 9gaaA1 CYS 81 HB2 -0.08 0.08 -0.22 -0.04 2.97 2.72 9gaaA1 CYS 81 HB3 -0.07 0.03 -0.05 -0.04 2.97 2.84 9gaaA1 MET 82 H -0.04 0.57 -0.00 -0.55 8.47 8.44 9gaaA1 MET 82 HA -0.03 0.14 0.88 -0.75 4.52 4.75 9gaaA1 MET 82 HB2 -0.03 -0.02 -0.14 -0.04 2.15 1.92 9gaaA1 MET 82 HB3 -0.04 0.04 -0.02 -0.04 2.03 1.96 9gaaA1 MET 82 HG2 -0.03 0.05 -0.28 -0.04 2.63 2.33 9gaaA1 MET 82 HG3 -0.01 -0.03 -0.14 -0.04 2.56 2.34 9gaaA1 MET 82 HE3 -0.10 -0.01 -0.15 -0.04 2.10 1.80 9gaaA1 GLU 83 H -0.05 0.18 0.13 -0.55 8.60 8.32 9gaaA1 GLU 83 HA -0.17 0.30 0.96 -0.75 4.29 4.62 9gaaA1 GLU 83 HB2 -0.16 -0.05 0.04 -0.04 2.09 1.89 9gaaA1 GLU 83 HB3 -0.90 0.05 -0.11 -0.04 1.99 0.99 9gaaA1 GLU 83 HG2 -0.26 0.30 0.02 -0.04 2.34 2.35 9gaaA1 GLU 83 HG3 -0.12 -0.08 -0.24 -0.04 2.34 1.86 9gaaA1 HIS 84 H -0.26 0.24 0.17 -0.55 8.41 8.01 9gaaA1 HIS 84 HA -0.01 0.14 0.41 -0.75 4.63 4.42 9gaaA1 HIS 84 HB2 -0.00 0.12 0.12 -0.04 3.26 3.45 9gaaA1 HIS 84 HB3 -0.01 -0.02 0.23 -0.04 3.20 3.36 9gaaA1 HIS 84 HD2 -0.01 0.06 0.07 -0.04 6.97 7.04 9gaaA1 HIS 84 HE1 -0.00 0.00 -0.06 -0.04 7.75 7.64 9gaaA1 ILE 85 H -0.00 0.12 -0.58 -0.55 8.25 7.24 9gaaA1 ILE 85 HA 0.04 0.26 0.85 -0.75 4.18 4.58 9gaaA1 ILE 85 HB -0.06 -0.05 -0.14 -0.04 1.89 1.60 9gaaA1 ILE 85 HG12 0.02 0.08 -0.26 -0.04 1.49 1.29 9gaaA1 ILE 85 HG13 -0.06 -0.01 -0.18 -0.04 1.21 0.92 9gaaA1 ILE 85 HG23 -0.09 -0.04 -0.26 -0.04 0.93 0.51 9gaaA1 ILE 85 HD13 0.08 0.06 -0.41 -0.04 0.88 0.57 9gaaA1 LYS 86 H 0.01 0.25 -0.02 -0.55 8.42 8.11 9gaaA1 LYS 86 HA 0.01 0.08 0.11 -0.75 4.32 3.77 9gaaA1 LYS 86 HB2 -0.10 0.03 -0.01 -0.04 1.87 1.76 9gaaA1 LYS 86 HB3 -0.02 -0.01 0.03 -0.04 1.79 1.75 9gaaA1 LYS 86 HG2 0.02 -0.06 -0.32 -0.04 1.46 1.06 9gaaA1 LYS 86 HG3 0.05 0.04 0.05 -0.04 1.46 1.56 9gaaA1 LYS 86 HD2 -0.07 0.11 0.05 -0.04 1.69 1.74 9gaaA1 LYS 86 HD3 -0.36 -0.01 -0.02 -0.04 1.68 1.25 9gaaA1 LYS 86 HE2 -0.03 -0.06 -0.08 -0.04 2.99 2.78 9gaaA1 LYS 86 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.89 9gaaA1 ASN 87 H 0.05 0.09 -0.45 -0.55 8.53 7.67 9gaaA1 ASN 87 HA 0.03 0.21 0.78 -0.75 4.76 5.02 9gaaA1 ASN 87 HB2 0.18 0.03 0.07 -0.04 2.88 3.12 9gaaA1 ASN 87 HB3 0.10 -0.10 0.06 -0.04 2.79 2.80 9gaaA1 ASN 87 HD21 0.03 0.09 -0.12 -0.04 7.03 6.99 9gaaA1 ASN 87 HD22 0.09 -0.01 -0.07 -0.04 7.74 7.71 9gaaA1 PRO 88 HA -0.11 0.05 0.49 -0.51 4.44 4.36 9gaaA1 PRO 88 HB2 -0.03 0.01 -0.21 -0.04 2.28 2.01 9gaaA1 PRO 88 HB3 -0.05 0.08 -0.09 -0.04 2.02 1.92 9gaaA1 PRO 88 HG2 -0.01 -0.02 0.02 -0.04 2.03 1.97 9gaaA1 PRO 88 HG3 -0.02 0.05 -0.04 -0.04 2.03 1.98 9gaaA1 PRO 88 HD2 -0.00 0.26 0.12 -0.04 3.68 4.02 9gaaA1 PRO 88 HD3 -0.02 0.39 -0.28 -0.04 3.65 3.70 9gaaA1 ILE 89 H -0.00 0.16 -0.26 -0.55 8.25 7.60 9gaaA1 ILE 89 HA 0.00 0.11 0.30 -0.75 4.18 3.84 9gaaA1 ILE 89 HB 0.01 0.01 0.00 -0.04 1.89 1.88 9gaaA1 ILE 89 HG12 0.02 0.02 -0.08 -0.04 1.49 1.41 9gaaA1 ILE 89 HG13 0.02 -0.02 -0.10 -0.04 1.21 1.07 9gaaA1 ILE 89 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 9gaaA1 ILE 89 HD13 0.01 0.00 -0.01 -0.04 0.88 0.85 9gaaA1 SER 90 H 0.05 0.18 -0.34 -0.55 8.46 7.81 9gaaA1 SER 90 HA 0.11 0.08 0.48 -0.75 4.49 4.40 9gaaA1 SER 90 HB2 0.40 0.11 0.00 -0.04 3.95 4.42 9gaaA1 SER 90 HB3 0.32 0.06 -0.01 -0.04 3.93 4.26 9gaaA1 VAL 91 H -0.19 0.23 -0.26 -0.55 8.24 7.47 9gaaA1 VAL 91 HA -0.35 0.13 0.42 -0.75 4.13 3.58 9gaaA1 VAL 91 HB -0.20 0.03 0.03 -0.04 2.12 1.94 9gaaA1 VAL 91 HG13 -0.06 0.01 -0.11 -0.04 0.97 0.77 9gaaA1 VAL 91 HG23 -1.04 0.05 -0.06 -0.04 0.95 -0.14 9gaaA1 ALA 92 H -0.03 0.61 -0.20 -0.55 8.40 8.23 9gaaA1 ALA 92 HA 0.01 0.02 0.21 -0.75 4.34 3.83 9gaaA1 ALA 92 HB3 0.00 0.07 -0.14 -0.04 1.41 1.30 9gaaA1 ARG 93 H 0.05 0.43 -0.35 -0.55 8.46 8.04 9gaaA1 ARG 93 HA 0.04 -0.01 0.33 -0.75 4.34 3.94 9gaaA1 ARG 93 HB2 0.05 0.02 0.05 -0.04 1.90 1.98 9gaaA1 ARG 93 HB3 0.10 0.14 0.08 -0.04 1.80 2.08 9gaaA1 ARG 93 HG2 0.07 0.05 -0.24 -0.04 1.67 1.50 9gaaA1 ARG 93 HG3 0.04 -0.06 -0.03 -0.04 1.67 1.58 9gaaA1 ARG 93 HD2 0.03 -0.04 -0.09 -0.04 3.22 3.09 9gaaA1 ARG 93 HD3 0.05 0.03 -0.08 -0.04 3.22 3.17 9gaaA1 ALA 94 H 0.15 0.40 -0.40 -0.55 8.40 8.00 9gaaA1 ALA 94 HA 0.18 0.00 0.38 -0.75 4.34 4.16 9gaaA1 ALA 94 HB3 0.30 0.04 0.07 -0.04 1.41 1.78 9gaaA1 VAL 95 H 0.15 0.45 -0.22 -0.55 8.24 8.06 9gaaA1 VAL 95 HA -0.34 -0.02 0.30 -0.75 4.13 3.32 9gaaA1 VAL 95 HB -0.03 0.07 0.17 -0.04 2.12 2.30 9gaaA1 VAL 95 HG13 -0.10 0.04 -0.26 -0.04 0.97 0.60 9gaaA1 VAL 95 HG23 -0.19 0.04 -0.06 -0.04 0.95 0.70 9gaaA1 MET 96 H 0.03 0.35 -0.22 -0.55 8.47 8.08 9gaaA1 MET 96 HA 0.01 0.22 0.39 -0.75 4.52 4.38 9gaaA1 MET 96 HB2 0.02 -0.09 -0.27 -0.04 2.15 1.76 9gaaA1 MET 96 HB3 0.03 0.18 0.07 -0.04 2.03 2.27 9gaaA1 MET 96 HG2 0.02 0.02 -0.32 -0.04 2.63 2.31 9gaaA1 MET 96 HG3 0.01 -0.01 -0.11 -0.04 2.56 2.41 9gaaA1 MET 96 HE3 0.01 -0.01 -0.12 -0.04 2.10 1.93 9gaaA1 GLU 97 H 0.07 0.46 -0.06 -0.55 8.60 8.52 9gaaA1 GLU 97 HA 0.03 0.08 0.67 -0.75 4.29 4.32 9gaaA1 GLU 97 HB2 0.07 0.02 0.06 -0.04 2.09 2.20 9gaaA1 GLU 97 HB3 0.04 -0.06 0.06 -0.04 1.99 1.99 9gaaA1 GLU 97 HG2 0.03 -0.07 -0.05 -0.04 2.34 2.21 9gaaA1 GLU 97 HG3 0.04 0.13 -0.00 -0.04 2.34 2.47 9gaaA1 LYS 98 H 0.10 0.52 -0.16 -0.55 8.42 8.32 9gaaA1 LYS 98 HA 0.07 0.17 0.86 -0.75 4.32 4.67 9gaaA1 LYS 98 HB2 0.37 0.11 -0.02 -0.04 1.87 2.29 9gaaA1 LYS 98 HB3 0.19 -0.07 0.09 -0.04 1.79 1.95 9gaaA1 LYS 98 HG2 0.15 -0.06 -0.05 -0.04 1.46 1.45 9gaaA1 LYS 98 HG3 0.13 -0.04 -0.03 -0.04 1.46 1.49 9gaaA1 LYS 98 HD2 0.07 -0.01 -0.03 -0.04 1.69 1.68 9gaaA1 LYS 98 HD3 0.06 0.12 -0.36 -0.04 1.68 1.47 9gaaA1 LYS 98 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 9gaaA1 LYS 98 HE3 0.06 -0.04 -0.06 -0.04 2.99 2.90 9gaaA1 THR 99 H -0.02 0.51 0.05 -0.55 8.28 8.28 9gaaA1 THR 99 HA -0.07 0.14 0.83 -0.75 4.39 4.54 9gaaA1 THR 99 HB -0.20 -0.11 0.18 -0.04 4.32 4.15 9gaaA1 THR 99 HG23 -0.42 0.02 -0.13 -0.04 1.22 0.65 9gaaA1 PRO 100 HA -0.07 0.15 0.70 -0.51 4.44 4.71 9gaaA1 PRO 100 HB2 -0.13 -0.02 0.07 -0.04 2.28 2.17 9gaaA1 PRO 100 HB3 -0.11 0.02 0.12 -0.04 2.02 2.01 9gaaA1 PRO 100 HG2 -0.87 -0.02 0.06 -0.04 2.03 1.16 9gaaA1 PRO 100 HG3 -0.31 0.01 0.08 -0.04 2.03 1.77 9gaaA1 PRO 100 HD2 -0.28 0.05 0.28 -0.04 3.68 3.69 9gaaA1 PRO 100 HD3 -0.14 0.15 0.12 -0.04 3.65 3.74 9gaaA1 HIS 101 H -0.25 0.00 -0.08 -0.55 8.41 7.53 9gaaA1 HIS 101 HA -0.04 0.08 0.44 -0.75 4.63 4.35 9gaaA1 HIS 101 HB2 -0.13 0.02 -0.02 -0.04 3.26 3.10 9gaaA1 HIS 101 HB3 -0.08 -0.12 0.06 -0.04 3.20 3.02 9gaaA1 HIS 101 HD2 -0.09 0.00 0.02 -0.04 6.97 6.87 9gaaA1 HIS 101 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.68 9gaaA1 VAL 102 H 0.05 -0.01 0.20 -0.55 8.24 7.92 9gaaA1 VAL 102 HA 0.00 0.27 0.71 -0.75 4.13 4.36 9gaaA1 VAL 102 HB 0.03 -0.04 0.06 -0.04 2.12 2.13 9gaaA1 VAL 102 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.83 9gaaA1 VAL 102 HG23 0.03 0.08 -0.04 -0.04 0.95 0.97 9gaaA1 MET 103 H -0.04 0.14 0.15 -0.55 8.47 8.17 9gaaA1 MET 103 HA -0.04 0.34 0.94 -0.75 4.52 5.01 9gaaA1 MET 103 HB2 -0.02 0.06 -0.13 -0.04 2.15 2.02 9gaaA1 MET 103 HB3 -0.04 -0.06 0.04 -0.04 2.03 1.93 9gaaA1 MET 103 HG2 -0.04 -0.06 -0.35 -0.04 2.63 2.13 9gaaA1 MET 103 HG3 -0.03 0.01 -0.17 -0.04 2.56 2.33 9gaaA1 MET 103 HE3 -0.02 -0.01 -0.18 -0.04 2.10 1.85 9gaaA1 LEU 104 H -0.05 0.62 0.31 -0.55 8.37 8.70 9gaaA1 LEU 104 HA -0.07 0.17 0.79 -0.75 4.35 4.49 9gaaA1 LEU 104 HB2 -0.06 0.02 0.10 -0.04 1.64 1.66 9gaaA1 LEU 104 HB3 -0.04 -0.07 -0.12 -0.04 1.64 1.38 9gaaA1 LEU 104 HG -0.17 0.00 -0.21 -0.04 1.64 1.22 9gaaA1 LEU 104 HD13 -0.29 0.03 -0.10 -0.04 0.93 0.53 9gaaA1 LEU 104 HD23 -0.06 0.03 0.01 -0.04 0.89 0.83 9gaaA1 VAL 105 H -0.03 0.22 0.15 -0.55 8.24 8.03 9gaaA1 VAL 105 HA -0.03 0.22 1.18 -0.75 4.13 4.74 9gaaA1 VAL 105 HB -0.04 0.07 0.03 -0.04 2.12 2.15 9gaaA1 VAL 105 HG13 -0.04 -0.03 -0.25 -0.04 0.97 0.61 9gaaA1 VAL 105 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.80 9gaaA1 GLY 106 H -0.03 0.61 0.20 -0.55 8.43 8.66 9gaaA1 GLY 106 HA2 -0.02 0.36 0.48 -0.51 4.01 4.32 9gaaA1 GLY 106 HA3 -0.01 -0.01 0.45 -0.51 4.01 3.94 9gaaA1 ASP 107 H 0.02 0.19 0.24 -0.55 8.40 8.30 9gaaA1 ASP 107 HA 0.04 0.05 0.48 -0.75 4.63 4.46 9gaaA1 ASP 107 HB2 0.03 0.02 0.14 -0.04 2.71 2.85 9gaaA1 ASP 107 HB3 0.04 0.04 0.09 -0.04 2.70 2.82 9gaaA1 GLY 108 H 0.02 0.23 -0.03 -0.55 8.43 8.10 9gaaA1 GLY 108 HA2 0.05 0.06 0.39 -0.51 4.01 4.00 9gaaA1 GLY 108 HA3 0.02 0.09 0.31 -0.51 4.01 3.92 9gaaA1 ALA 109 H 0.02 0.27 -0.63 -0.55 8.40 7.51 9gaaA1 ALA 109 HA 0.08 0.08 0.35 -0.75 4.34 4.09 9gaaA1 ALA 109 HB3 0.01 0.03 -0.22 -0.04 1.41 1.19 9gaaA1 LEU 110 H 0.04 0.36 -0.11 -0.55 8.37 8.11 9gaaA1 LEU 110 HA 0.02 0.04 0.43 -0.75 4.35 4.10 9gaaA1 LEU 110 HB2 0.05 -0.05 0.13 -0.04 1.64 1.73 9gaaA1 LEU 110 HB3 0.06 0.04 0.19 -0.04 1.64 1.89 9gaaA1 LEU 110 HG 0.06 -0.00 -0.21 -0.04 1.64 1.45 9gaaA1 LEU 110 HD13 0.08 0.07 -0.02 -0.04 0.93 1.02 9gaaA1 LEU 110 HD23 0.19 -0.01 -0.03 -0.04 0.89 1.01 9gaaA1 GLU 111 H 0.06 0.64 -0.01 -0.55 8.60 8.75 9gaaA1 GLU 111 HA 0.05 0.00 0.35 -0.75 4.29 3.93 9gaaA1 GLU 111 HB2 0.08 0.10 0.16 -0.04 2.09 2.38 9gaaA1 GLU 111 HB3 0.06 -0.01 0.03 -0.04 1.99 2.03 9gaaA1 GLU 111 HG2 0.04 -0.02 0.02 -0.04 2.34 2.35 9gaaA1 GLU 111 HG3 0.05 0.03 0.07 -0.04 2.34 2.45 9gaaA1 PHE 112 H 0.20 0.51 -0.24 -0.55 8.34 8.25 9gaaA1 PHE 112 HA 0.03 0.04 0.34 -0.75 4.62 4.27 9gaaA1 PHE 112 HB2 0.02 -0.01 0.06 -0.04 3.15 3.18 9gaaA1 PHE 112 HB3 -0.00 0.04 0.10 -0.04 3.06 3.15 9gaaA1 PHE 112 HD2 -0.01 -0.01 -0.11 -0.04 7.28 7.12 9gaaA1 PHE 112 HE2 0.01 0.05 -0.18 -0.04 7.38 7.23 9gaaA1 PHE 112 HZ 0.04 0.12 -0.40 -0.04 7.32 7.04 9gaaA1 ALA 113 H 0.06 0.48 -0.24 -0.55 8.40 8.16 9gaaA1 ALA 113 HA -0.24 0.00 0.37 -0.75 4.34 3.72 9gaaA1 ALA 113 HB3 -0.13 0.01 0.05 -0.04 1.41 1.30 9gaaA1 LEU 114 H 0.01 0.58 -0.11 -0.55 8.37 8.31 9gaaA1 LEU 114 HA 0.04 0.22 0.40 -0.75 4.35 4.25 9gaaA1 LEU 114 HB2 0.01 0.09 0.16 -0.04 1.64 1.87 9gaaA1 LEU 114 HB3 0.01 -0.04 0.07 -0.04 1.64 1.64 9gaaA1 LEU 114 HG 0.03 0.09 -0.02 -0.04 1.64 1.70 9gaaA1 LEU 114 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 9gaaA1 LEU 114 HD23 0.03 0.04 -0.06 -0.04 0.89 0.86 9gaaA1 SER 115 H -0.04 0.49 -0.20 -0.55 8.46 8.16 9gaaA1 SER 115 HA -0.03 -0.03 0.25 -0.75 4.49 3.93 9gaaA1 SER 115 HB2 -0.01 -0.08 0.09 -0.04 3.95 3.91 9gaaA1 SER 115 HB3 -0.00 0.08 0.14 -0.04 3.93 4.11 9gaaA1 GLN 116 H -0.15 0.32 -0.56 -0.55 8.47 7.54 9gaaA1 GLN 116 HA -0.12 0.13 0.77 -0.75 4.36 4.40 9gaaA1 GLN 116 HB2 0.07 0.01 0.08 -0.04 2.15 2.27 9gaaA1 GLN 116 HB3 -0.00 -0.09 0.14 -0.04 2.02 2.03 9gaaA1 GLN 116 HG2 -1.28 0.20 -0.06 -0.04 2.40 1.22 9gaaA1 GLN 116 HG3 -0.44 -0.10 -0.05 -0.04 2.39 1.76 9gaaA1 GLN 116 HE21 0.01 -0.00 -0.08 -0.04 6.97 6.86 9gaaA1 GLN 116 HE22 -0.32 -0.01 -0.14 -0.04 7.69 7.18 9gaaA1 GLY 117 H -0.02 0.72 -0.15 -0.55 8.43 8.43 9gaaA1 GLY 117 HA2 -0.07 -0.02 0.27 -0.51 4.01 3.69 9gaaA1 GLY 117 HA3 -0.15 0.10 0.70 -0.51 4.01 4.15 9gaaA1 PHE 118 H 0.26 0.50 -0.08 -0.55 8.34 8.47 9gaaA1 PHE 118 HA -0.04 0.02 0.32 -0.75 4.62 4.16 9gaaA1 PHE 118 HB2 -0.05 -0.01 -0.18 -0.04 3.15 2.87 9gaaA1 PHE 118 HB3 -0.03 -0.08 -0.08 -0.04 3.06 2.83 9gaaA1 PHE 118 HD2 -0.08 0.09 -0.06 -0.04 7.28 7.20 9gaaA1 PHE 118 HE2 -0.06 -0.01 -0.11 -0.04 7.38 7.16 9gaaA1 PHE 118 HZ -0.01 0.05 -0.36 -0.04 7.32 6.96 9gaaA1 LYS 119 H 0.09 0.08 0.14 -0.55 8.42 8.18 9gaaA1 LYS 119 HA 0.02 0.14 0.71 -0.75 4.32 4.43 9gaaA1 LYS 119 HB2 -0.00 -0.08 0.09 -0.04 1.87 1.84 9gaaA1 LYS 119 HB3 -0.01 0.07 -0.04 -0.04 1.79 1.76 9gaaA1 LYS 119 HG2 -0.04 0.06 0.00 -0.04 1.46 1.44 9gaaA1 LYS 119 HG3 -0.03 -0.03 -0.00 -0.04 1.46 1.35 9gaaA1 LYS 119 HD2 -0.01 0.09 -0.24 -0.04 1.69 1.49 9gaaA1 LYS 119 HD3 -0.04 0.05 -0.08 -0.04 1.68 1.58 9gaaA1 LYS 119 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.89 9gaaA1 LYS 119 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.94 9gaaA1 LYS 120 H 0.01 0.14 0.13 -0.55 8.42 8.15 9gaaA1 LYS 120 HA 0.05 0.21 0.57 -0.75 4.32 4.39 9gaaA1 LYS 120 HB2 -0.01 0.01 0.10 -0.04 1.87 1.92 9gaaA1 LYS 120 HB3 -0.04 -0.02 0.15 -0.04 1.79 1.84 9gaaA1 LYS 120 HG2 -0.16 -0.01 -0.12 -0.04 1.46 1.13 9gaaA1 LYS 120 HG3 -0.09 0.00 0.01 -0.04 1.46 1.34 9gaaA1 LYS 120 HD2 -0.07 0.01 -0.00 -0.04 1.69 1.59 9gaaA1 LYS 120 HD3 -0.11 -0.01 -0.02 -0.04 1.68 1.50 9gaaA1 LYS 120 HE2 -0.25 -0.01 -0.04 -0.04 2.99 2.65 9gaaA1 LYS 120 HE3 -0.14 -0.01 -0.03 -0.04 2.99 2.77 9gaaA1 GLU 121 H 0.06 0.73 0.42 -0.55 8.60 9.26 9gaaA1 GLU 121 HA -0.02 0.13 0.78 -0.75 4.29 4.43 9gaaA1 GLU 121 HB2 -0.05 -0.07 -0.02 -0.04 2.09 1.90 9gaaA1 GLU 121 HB3 -0.11 0.03 -0.02 -0.04 1.99 1.85 9gaaA1 GLU 121 HG2 -0.05 0.04 -0.13 -0.04 2.34 2.15 9gaaA1 GLU 121 HG3 -0.02 0.19 -0.32 -0.04 2.34 2.14 9gaaA1 ASN 122 H 0.00 0.21 0.11 -0.55 8.53 8.31 9gaaA1 ASN 122 HA 0.12 0.07 0.74 -0.75 4.76 4.93 9gaaA1 ASN 122 HB2 0.05 0.01 0.11 -0.04 2.88 3.01 9gaaA1 ASN 122 HB3 0.06 0.03 0.20 -0.04 2.79 3.04 9gaaA1 ASN 122 HD21 0.06 0.03 0.03 -0.04 7.03 7.10 9gaaA1 ASN 122 HD22 0.05 -0.02 0.03 -0.04 7.74 7.77 9gaaA1 LEU 123 H 0.07 0.12 0.13 -0.55 8.37 8.14 9gaaA1 LEU 123 HA 0.24 0.19 0.64 -0.75 4.35 4.66 9gaaA1 LEU 123 HB2 0.03 -0.03 -0.03 -0.04 1.64 1.57 9gaaA1 LEU 123 HB3 0.13 0.13 -0.02 -0.04 1.64 1.83 9gaaA1 LEU 123 HG 0.03 0.03 -0.11 -0.04 1.64 1.55 9gaaA1 LEU 123 HD13 -0.01 -0.01 -0.30 -0.04 0.93 0.57 9gaaA1 LEU 123 HD23 -0.02 -0.01 -0.39 -0.04 0.89 0.44 9gaaA1 LEU 124 H 0.07 -0.03 -0.15 -0.55 8.37 7.72 9gaaA1 LEU 124 HA 0.02 0.21 0.62 -0.75 4.35 4.45 9gaaA1 LEU 124 HB2 0.00 -0.10 0.14 -0.04 1.64 1.65 9gaaA1 LEU 124 HB3 0.04 -0.02 0.07 -0.04 1.64 1.69 9gaaA1 LEU 124 HG -0.09 0.03 0.02 -0.04 1.64 1.56 9gaaA1 LEU 124 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 9gaaA1 LEU 124 HD23 0.03 0.06 -0.12 -0.04 0.89 0.81 9gaaA1 THR 125 H 0.01 0.30 0.18 -0.55 8.28 8.22 9gaaA1 THR 125 HA 0.05 0.16 0.57 -0.75 4.39 4.42 9gaaA1 THR 125 HB -0.05 -0.12 0.15 -0.04 4.32 4.25 9gaaA1 THR 125 HG23 -0.26 0.11 0.06 -0.04 1.22 1.10 9gaaA1 ALA 126 H 0.03 0.20 0.17 -0.55 8.40 8.26 9gaaA1 ALA 126 HA 0.06 0.11 0.38 -0.75 4.34 4.14 9gaaA1 ALA 126 HB3 0.04 0.03 0.12 -0.04 1.41 1.55 9gaaA1 GLU 127 H 0.01 0.08 -0.16 -0.55 8.60 7.99 9gaaA1 GLU 127 HA 0.04 0.07 0.44 -0.75 4.29 4.09 9gaaA1 GLU 127 HB2 0.00 0.00 0.10 -0.04 2.09 2.15 9gaaA1 GLU 127 HB3 -0.01 0.00 0.10 -0.04 1.99 2.04 9gaaA1 GLU 127 HG2 0.02 0.05 -0.21 -0.04 2.34 2.15 9gaaA1 GLU 127 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 9gaaA1 SER 128 H 0.02 0.07 -0.18 -0.55 8.46 7.83 9gaaA1 SER 128 HA 0.09 0.05 0.45 -0.75 4.49 4.33 9gaaA1 SER 128 HB2 0.02 -0.09 0.13 -0.04 3.95 3.98 9gaaA1 SER 128 HB3 0.04 0.05 0.03 -0.04 3.93 4.00 9gaaA1 GLU 129 H 0.11 0.59 -0.22 -0.55 8.60 8.53 9gaaA1 GLU 129 HA 0.35 0.04 0.42 -0.75 4.29 4.34 9gaaA1 GLU 129 HB2 0.13 0.05 -0.01 -0.04 2.09 2.22 9gaaA1 GLU 129 HB3 0.13 0.03 0.12 -0.04 1.99 2.23 9gaaA1 GLU 129 HG2 0.34 -0.04 -0.03 -0.04 2.34 2.57 9gaaA1 GLU 129 HG3 0.28 0.01 0.03 -0.04 2.34 2.61 9gaaA1 LYS 130 H 0.12 0.63 -0.06 -0.55 8.42 8.55 9gaaA1 LYS 130 HA 0.07 -0.00 0.42 -0.75 4.32 4.06 9gaaA1 LYS 130 HB2 0.06 -0.01 0.15 -0.04 1.87 2.03 9gaaA1 LYS 130 HB3 0.07 0.12 0.27 -0.04 1.79 2.21 9gaaA1 LYS 130 HG2 0.04 0.02 -0.15 -0.04 1.46 1.33 9gaaA1 LYS 130 HG3 0.03 -0.03 0.01 -0.04 1.46 1.43 9gaaA1 LYS 130 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 9gaaA1 LYS 130 HD3 0.03 -0.02 0.01 -0.04 1.68 1.65 9gaaA1 LYS 130 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 9gaaA1 LYS 130 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 9gaaA1 GLU 131 H 0.12 0.64 0.01 -0.55 8.60 8.82 9gaaA1 GLU 131 HA 0.11 -0.01 0.34 -0.75 4.29 3.97 9gaaA1 GLU 131 HB2 0.20 0.12 0.10 -0.04 2.09 2.47 9gaaA1 GLU 131 HB3 0.21 -0.04 0.04 -0.04 1.99 2.16 9gaaA1 GLU 131 HG2 0.08 -0.06 0.05 -0.04 2.34 2.37 9gaaA1 GLU 131 HG3 0.08 0.22 0.10 -0.04 2.34 2.70 9gaaA1 TRP 132 H 0.37 0.44 -0.42 -0.55 7.97 7.81 9gaaA1 TRP 132 HA 0.12 -0.01 0.39 -0.75 4.62 4.37 9gaaA1 TRP 132 HB2 0.19 0.02 0.11 -0.04 3.23 3.51 9gaaA1 TRP 132 HB3 0.11 0.10 0.25 -0.04 3.23 3.64 9gaaA1 TRP 132 HD1 0.14 -0.03 -0.06 -0.04 7.22 7.23 9gaaA1 TRP 132 HE1 0.26 0.22 -0.08 -0.04 10.20 10.56 9gaaA1 TRP 132 HE3 0.07 0.03 0.06 -0.04 7.59 7.72 9gaaA1 TRP 132 HZ2 0.11 0.05 -0.15 -0.04 7.44 7.41 9gaaA1 TRP 132 HZ3 0.05 -0.04 -0.01 -0.04 7.13 7.09 9gaaA1 TRP 132 HH2 0.05 -0.03 -0.08 -0.04 7.19 7.10 9gaaA1 LYS 133 H 0.04 0.65 0.10 -0.55 8.42 8.65 9gaaA1 LYS 133 HA -0.81 -0.02 0.43 -0.75 4.32 3.17 9gaaA1 LYS 133 HB2 -0.07 0.11 0.17 -0.04 1.87 2.03 9gaaA1 LYS 133 HB3 -0.20 -0.04 0.02 -0.04 1.79 1.54 9gaaA1 LYS 133 HG2 -0.54 -0.04 0.05 -0.04 1.46 0.89 9gaaA1 LYS 133 HG3 -0.08 0.05 0.08 -0.04 1.46 1.47 9gaaA1 LYS 133 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 9gaaA1 LYS 133 HD3 -0.07 -0.02 0.00 -0.04 1.68 1.55 9gaaA1 LYS 133 HE2 0.09 -0.02 -0.00 -0.04 2.99 3.02 9gaaA1 LYS 133 HE3 0.27 0.00 -0.01 -0.04 2.99 3.21 9gaaA1 GLU 134 H -0.03 0.52 -0.26 -0.55 8.60 8.29 9gaaA1 GLU 134 HA -0.09 -0.01 0.41 -0.75 4.29 3.85 9gaaA1 GLU 134 HB2 0.04 0.07 0.16 -0.04 2.09 2.32 9gaaA1 GLU 134 HB3 -0.00 -0.07 0.02 -0.04 1.99 1.90 9gaaA1 GLU 134 HG2 -0.02 -0.06 0.00 -0.04 2.34 2.22 9gaaA1 GLU 134 HG3 0.01 0.33 0.01 -0.04 2.34 2.64 9gaaA1 TRP 135 H 0.06 0.59 -0.06 -0.55 7.97 8.02 9gaaA1 TRP 135 HA -0.19 -0.07 0.39 -0.75 4.62 4.00 9gaaA1 TRP 135 HB2 -0.43 -0.06 0.15 -0.04 3.23 2.85 9gaaA1 TRP 135 HB3 -0.64 0.17 0.20 -0.04 3.23 2.92 9gaaA1 TRP 135 HD1 -0.13 -0.04 0.04 -0.04 7.22 7.06 9gaaA1 TRP 135 HE1 0.02 -0.05 -0.00 -0.04 10.20 10.12 9gaaA1 TRP 135 HE3 -0.35 0.16 -0.14 -0.04 7.59 7.22 9gaaA1 TRP 135 HZ2 0.07 -0.04 0.01 -0.04 7.44 7.43 9gaaA1 TRP 135 HZ3 0.14 0.04 0.03 -0.04 7.13 7.30 9gaaA1 TRP 135 HH2 0.10 -0.05 0.03 -0.04 7.19 7.22 9gaaA1 LEU 136 H -0.30 0.38 -0.34 -0.55 8.37 7.57 9gaaA1 LEU 136 HA -0.72 0.00 0.23 -0.75 4.35 3.11 9gaaA1 LEU 136 HB2 -0.43 0.26 0.14 -0.04 1.64 1.57 9gaaA1 LEU 136 HB3 -0.32 -0.10 0.09 -0.04 1.64 1.26 9gaaA1 LEU 136 HG -0.85 0.12 -0.06 -0.04 1.64 0.81 9gaaA1 LEU 136 HD13 -0.77 -0.04 0.01 -0.04 0.93 0.09 9gaaA1 LEU 136 HD23 0.09 -0.00 0.03 -0.04 0.89 0.97 9gaaA1 ASP 151 HA -0.02 -0.02 0.19 -0.75 4.63 4.03 9gaaA1 ASP 151 HB2 0.03 -0.05 0.17 -0.04 2.71 2.82 9gaaA1 ASP 151 HB3 0.03 0.03 0.09 -0.04 2.70 2.81 9gaaA1 ALA 152 H 0.17 -0.04 0.17 -0.55 8.40 8.15 9gaaA1 ALA 152 HA 0.14 0.12 0.28 -0.75 4.34 4.12 9gaaA1 ALA 152 HB3 0.12 -0.03 0.08 -0.04 1.41 1.54 9gaaA1 ILE 153 H 0.11 0.55 0.42 -0.55 8.25 8.78 9gaaA1 ILE 153 HA 0.45 0.19 0.81 -0.75 4.18 4.87 9gaaA1 ILE 153 HB -0.49 0.03 0.14 -0.04 1.89 1.53 9gaaA1 ILE 153 HG12 0.06 -0.00 -0.25 -0.04 1.49 1.26 9gaaA1 ILE 153 HG13 0.25 0.08 0.16 -0.04 1.21 1.65 9gaaA1 ILE 153 HG23 -0.12 -0.00 0.12 -0.04 0.93 0.88 9gaaA1 ILE 153 HD13 -0.15 -0.02 -0.10 -0.04 0.88 0.56 9gaaA1 GLY 154 H 0.22 0.15 0.16 -0.55 8.43 8.41 9gaaA1 GLY 154 HA2 0.08 0.30 1.12 -0.51 4.01 5.01 9gaaA1 GLY 154 HA3 0.11 0.03 0.41 -0.51 4.01 4.04 9gaaA1 MET 155 H 0.06 0.67 0.39 -0.55 8.47 9.03 9gaaA1 MET 155 HA 0.07 0.29 0.99 -0.75 4.52 5.12 9gaaA1 MET 155 HB2 0.06 -0.04 -0.07 -0.04 2.15 2.05 9gaaA1 MET 155 HB3 0.04 -0.05 0.09 -0.04 2.03 2.07 9gaaA1 MET 155 HG2 0.05 -0.04 -0.33 -0.04 2.63 2.27 9gaaA1 MET 155 HG3 0.06 0.18 -0.05 -0.04 2.56 2.70 9gaaA1 MET 155 HE3 0.05 0.02 -0.33 -0.04 2.10 1.79 9gaaA1 ILE 156 H 0.05 0.67 0.37 -0.55 8.25 8.79 9gaaA1 ILE 156 HA 0.03 0.27 1.07 -0.75 4.18 4.79 9gaaA1 ILE 156 HB 0.03 0.02 -0.05 -0.04 1.89 1.86 9gaaA1 ILE 156 HG12 0.05 -0.00 -0.07 -0.04 1.49 1.43 9gaaA1 ILE 156 HG13 0.04 -0.02 -0.10 -0.04 1.21 1.09 9gaaA1 ILE 156 HG23 0.04 -0.03 -0.32 -0.04 0.93 0.58 9gaaA1 ILE 156 HD13 0.04 -0.02 -0.35 -0.04 0.88 0.51 9gaaA1 ALA 157 H 0.02 0.56 0.40 -0.55 8.40 8.83 9gaaA1 ALA 157 HA 0.05 0.25 1.06 -0.75 4.34 4.95 9gaaA1 ALA 157 HB3 0.04 -0.01 -0.06 -0.04 1.41 1.33 9gaaA1 LEU 158 H 0.05 0.80 0.37 -0.55 8.37 9.05 9gaaA1 LEU 158 HA 0.01 0.20 0.75 -0.75 4.35 4.55 9gaaA1 LEU 158 HB2 0.04 -0.03 -0.05 -0.04 1.64 1.56 9gaaA1 LEU 158 HB3 0.05 -0.01 0.23 -0.04 1.64 1.86 9gaaA1 LEU 158 HG 0.02 0.07 -0.09 -0.04 1.64 1.60 9gaaA1 LEU 158 HD13 0.01 0.01 -0.28 -0.04 0.93 0.63 9gaaA1 LEU 158 HD23 0.04 0.10 -0.10 -0.04 0.89 0.89 9gaaA1 ASP 159 H -0.01 0.45 0.24 -0.55 8.40 8.53 9gaaA1 ASP 159 HA -0.05 0.18 0.76 -0.75 4.63 4.76 9gaaA1 ASP 159 HB2 -0.06 0.27 0.21 -0.04 2.71 3.09 9gaaA1 ASP 159 HB3 -0.04 -0.09 0.08 -0.04 2.70 2.61 9gaaA1 ALA 160 H -0.08 0.24 0.16 -0.55 8.40 8.17 9gaaA1 ALA 160 HA -0.03 0.16 0.35 -0.75 4.34 4.06 9gaaA1 ALA 160 HB3 -0.06 0.04 0.10 -0.04 1.41 1.45 9gaaA1 GLN 161 H -0.03 -0.03 -0.25 -0.55 8.47 7.61 9gaaA1 GLN 161 HA -0.02 0.20 0.53 -0.75 4.36 4.32 9gaaA1 GLN 161 HB2 -0.03 -0.18 -0.02 -0.04 2.15 1.88 9gaaA1 GLN 161 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 9gaaA1 GLN 161 HG2 -0.02 0.06 0.02 -0.04 2.40 2.42 9gaaA1 GLN 161 HG3 -0.03 0.03 -0.03 -0.04 2.39 2.32 9gaaA1 GLN 161 HE21 -0.03 -0.09 -0.03 -0.04 6.97 6.78 9gaaA1 GLN 161 HE22 -0.04 0.02 -0.09 -0.04 7.69 7.55 9gaaA1 GLY 162 H -0.01 0.35 -0.47 -0.55 8.43 7.75 9gaaA1 GLY 162 HA2 0.00 0.11 0.24 -0.51 4.01 3.85 9gaaA1 GLY 162 HA3 -0.00 0.17 0.48 -0.51 4.01 4.15 9gaaA1 ASN 163 H -0.02 -0.09 -0.12 -0.55 8.53 7.75 9gaaA1 ASN 163 HA -0.03 0.27 0.89 -0.75 4.76 5.13 9gaaA1 ASN 163 HB2 -0.03 -0.17 0.04 -0.04 2.88 2.67 9gaaA1 ASN 163 HB3 -0.05 -0.03 -0.02 -0.04 2.79 2.66 9gaaA1 ASN 163 HD21 -0.02 0.10 -0.04 -0.04 7.03 7.03 9gaaA1 ASN 163 HD22 -0.03 -0.13 -0.03 -0.04 7.74 7.52 9gaaA1 LEU 164 H -0.06 0.17 0.19 -0.55 8.37 8.12 9gaaA1 LEU 164 HA -0.02 0.42 0.87 -0.75 4.35 4.86 9gaaA1 LEU 164 HB2 -0.07 -0.08 -0.02 -0.04 1.64 1.44 9gaaA1 LEU 164 HB3 -0.04 -0.00 -0.12 -0.04 1.64 1.44 9gaaA1 LEU 164 HG -0.01 0.05 -0.22 -0.04 1.64 1.42 9gaaA1 LEU 164 HD13 -0.02 -0.02 -0.29 -0.04 0.93 0.56 9gaaA1 LEU 164 HD23 0.01 0.04 -0.26 -0.04 0.89 0.64 9gaaA1 SER 165 H -0.02 0.54 0.38 -0.55 8.46 8.81 9gaaA1 SER 165 HA -0.06 0.19 0.21 -0.75 4.49 4.07 9gaaA1 SER 165 HB2 -0.02 -0.09 -0.32 -0.04 3.95 3.47 9gaaA1 SER 165 HB3 -0.03 0.12 0.15 -0.04 3.93 4.13 9gaaA1 GLY 166 H -0.03 0.60 0.37 -0.55 8.43 8.82 9gaaA1 GLY 166 HA2 0.01 0.26 0.84 -0.51 4.01 4.61 9gaaA1 GLY 166 HA3 0.01 -0.02 0.43 -0.51 4.01 3.91 9gaaA1 ALA 167 H 0.03 0.66 0.43 -0.55 8.40 8.98 9gaaA1 ALA 167 HA 0.02 0.28 0.97 -0.75 4.34 4.86 9gaaA1 ALA 167 HB3 0.02 -0.01 -0.08 -0.04 1.41 1.29 9gaaA1 CYS 168 H 0.03 0.64 0.44 -0.55 8.50 9.05 9gaaA1 CYS 168 HA 0.05 0.29 1.12 -0.75 4.58 5.29 9gaaA1 CYS 168 HB2 0.06 -0.01 -0.06 -0.04 2.97 2.91 9gaaA1 CYS 168 HB3 0.04 0.15 0.17 -0.04 2.97 3.30 9gaaA1 THR 169 H 0.04 0.60 0.42 -0.55 8.28 8.80 9gaaA1 THR 169 HA 0.01 0.24 0.84 -0.75 4.39 4.72 9gaaA1 THR 169 HB 0.01 0.06 -0.15 -0.04 4.32 4.20 9gaaA1 THR 169 HG23 -0.02 -0.00 -0.02 -0.04 1.22 1.14 9gaaA1 THR 170 H 0.00 0.58 0.43 -0.55 8.28 8.75 9gaaA1 THR 170 HA 0.02 0.29 0.84 -0.75 4.39 4.79 9gaaA1 THR 170 HB 0.04 -0.02 -0.11 -0.04 4.32 4.18 9gaaA1 THR 170 HG23 0.00 -0.00 -0.06 -0.04 1.22 1.12 9gaaA1 SER 171 H -0.02 0.84 0.18 -0.55 8.46 8.91 9gaaA1 SER 171 HA -0.04 0.12 0.74 -0.75 4.49 4.56 9gaaA1 SER 171 HB2 -0.08 0.18 -0.01 -0.04 3.95 3.99 9gaaA1 SER 171 HB3 -0.04 -0.01 -0.18 -0.04 3.93 3.67 9gaaA1 GLY 172 H -0.03 -0.08 0.06 -0.55 8.43 7.84 9gaaA1 GLY 172 HA2 -0.04 -0.16 0.37 -0.51 4.01 3.67 9gaaA1 GLY 172 HA3 -0.06 0.15 0.55 -0.51 4.01 4.14 9gaaA1 MET 173 H -0.07 -0.00 0.15 -0.55 8.47 8.00 9gaaA1 MET 173 HA -0.13 0.03 0.30 -0.75 4.52 3.97 9gaaA1 MET 173 HB2 -0.06 -0.14 0.15 -0.04 2.15 2.06 9gaaA1 MET 173 HB3 -0.07 -0.05 0.13 -0.04 2.03 2.00 9gaaA1 MET 173 HG2 -0.10 0.34 -0.11 -0.04 2.63 2.72 9gaaA1 MET 173 HG3 -0.07 -0.03 0.06 -0.04 2.56 2.48 9gaaA1 MET 173 HE3 0.03 0.03 -0.08 -0.04 2.10 2.04 9gaaA1 ALA 174 H -0.25 0.06 0.25 -0.55 8.40 7.91 9gaaA1 ALA 174 HA -0.49 0.26 0.50 -0.75 4.34 3.86 9gaaA1 ALA 174 HB3 -0.81 0.00 0.40 -0.04 1.41 0.97 9gaaA1 TYR 175 H -0.59 0.70 0.24 -0.55 8.29 8.08 9gaaA1 TYR 175 HA -0.34 -0.07 0.14 -0.75 4.56 3.54 9gaaA1 TYR 175 HB2 -0.84 0.08 -0.04 -0.04 3.06 2.22 9gaaA1 TYR 175 HB3 -1.78 -0.04 0.07 -0.04 2.98 1.20 9gaaA1 TYR 175 HD2 -0.60 0.04 -0.15 -0.04 7.15 6.40 9gaaA1 TYR 175 HE2 -0.03 -0.01 0.10 -0.04 6.85 6.87 9gaaA1 LYS 176 H -0.16 0.40 -0.46 -0.55 8.42 7.64 9gaaA1 LYS 176 HA -0.01 0.04 0.48 -0.75 4.32 4.08 9gaaA1 LYS 176 HB2 -0.03 -0.07 0.13 -0.04 1.87 1.85 9gaaA1 LYS 176 HB3 -0.07 -0.00 0.10 -0.04 1.79 1.78 9gaaA1 LYS 176 HG2 -0.09 -0.05 0.07 -0.04 1.46 1.35 9gaaA1 LYS 176 HG3 -0.04 0.04 -0.17 -0.04 1.46 1.24 9gaaA1 LYS 176 HD2 -0.06 -0.04 0.03 -0.04 1.69 1.58 9gaaA1 LYS 176 HD3 -0.09 0.02 0.05 -0.04 1.68 1.63 9gaaA1 LYS 176 HE2 -0.10 0.05 0.02 -0.04 2.99 2.92 9gaaA1 LYS 176 HE3 -0.07 -0.19 0.04 -0.04 2.99 2.72 9gaaA1 MET 177 H 0.04 0.10 0.16 -0.55 8.47 8.22 9gaaA1 MET 177 HA 0.10 0.04 0.64 -0.75 4.52 4.55 9gaaA1 MET 177 HB2 0.03 -0.05 0.06 -0.04 2.15 2.15 9gaaA1 MET 177 HB3 0.06 0.09 0.07 -0.04 2.03 2.20 9gaaA1 MET 177 HG2 0.09 0.04 0.09 -0.04 2.63 2.81 9gaaA1 MET 177 HG3 0.07 -0.02 0.12 -0.04 2.56 2.69 9gaaA1 MET 177 HE3 0.05 0.01 0.02 -0.04 2.10 2.14 9gaaA1 HIS 178 H 0.16 0.11 0.17 -0.55 8.41 8.31 9gaaA1 HIS 178 HA -0.02 0.01 0.44 -0.75 4.63 4.30 9gaaA1 HIS 178 HB2 0.01 -0.03 0.15 -0.04 3.26 3.35 9gaaA1 HIS 178 HB3 0.02 0.05 0.12 -0.04 3.20 3.34 9gaaA1 HIS 178 HD2 0.01 0.03 -0.07 -0.04 6.97 6.89 9gaaA1 HIS 178 HE1 -0.04 0.00 -0.04 -0.04 7.75 7.63 9gaaA1 GLY 179 H -0.47 0.10 0.14 -0.55 8.43 7.66 9gaaA1 GLY 179 HA2 -0.28 -0.04 0.30 -0.51 4.01 3.48 9gaaA1 GLY 179 HA3 -0.21 0.14 0.54 -0.51 4.01 3.97 9gaaA1 ARG 180 H -0.08 0.49 -0.20 -0.55 8.46 8.13 9gaaA1 ARG 180 HA -0.04 0.04 0.37 -0.75 4.34 3.96 9gaaA1 ARG 180 HB2 -0.01 -0.01 0.05 -0.04 1.90 1.89 9gaaA1 ARG 180 HB3 -0.03 0.04 0.11 -0.04 1.80 1.87 9gaaA1 ARG 180 HG2 -0.01 0.07 -0.04 -0.04 1.67 1.64 9gaaA1 ARG 180 HG3 -0.01 -0.04 0.01 -0.04 1.67 1.60 9gaaA1 ARG 180 HD2 -0.04 -0.00 -0.07 -0.04 3.22 3.07 9gaaA1 ARG 180 HD3 -0.03 -0.04 -0.77 -0.04 3.22 2.34 9gaaA1 VAL 181 H -0.03 0.22 0.22 -0.55 8.24 8.10 9gaaA1 VAL 181 HA -0.03 0.07 0.92 -0.75 4.13 4.34 9gaaA1 VAL 181 HB -0.02 0.02 0.11 -0.04 2.12 2.19 9gaaA1 VAL 181 HG13 -0.02 0.05 -0.06 -0.04 0.97 0.91 9gaaA1 VAL 181 HG23 -0.04 0.03 -0.16 -0.04 0.95 0.74 9gaaA1 GLY 182 H -0.02 0.09 0.07 -0.55 8.43 8.03 9gaaA1 GLY 182 HA2 0.00 0.23 0.87 -0.51 4.01 4.61 9gaaA1 GLY 182 HA3 -0.00 -0.11 0.44 -0.51 4.01 3.83 9gaaA1 ASP 183 H 0.02 0.05 0.18 -0.55 8.40 8.10 9gaaA1 ASP 183 HA 0.03 0.18 0.39 -0.75 4.63 4.47 9gaaA1 ASP 183 HB2 0.05 -0.02 -0.16 -0.04 2.71 2.54 9gaaA1 ASP 183 HB3 0.03 0.19 0.08 -0.04 2.70 2.96 9gaaA1 SER 184 H 0.02 0.00 -0.03 -0.55 8.46 7.91 9gaaA1 SER 184 HA 0.05 0.07 0.32 -0.75 4.49 4.17 9gaaA1 SER 184 HB2 0.02 0.03 -0.19 -0.04 3.95 3.77 9gaaA1 SER 184 HB3 0.03 0.04 -0.19 -0.04 3.93 3.77 9gaaA1 PRO 185 HA 0.02 0.16 0.39 -0.51 4.44 4.49 9gaaA1 PRO 185 HB2 -0.00 0.07 -0.01 -0.04 2.28 2.29 9gaaA1 PRO 185 HB3 -0.00 -0.10 0.09 -0.04 2.02 1.96 9gaaA1 PRO 185 HG2 -0.00 0.13 -0.13 -0.04 2.03 1.98 9gaaA1 PRO 185 HG3 -0.01 -0.06 0.02 -0.04 2.03 1.93 9gaaA1 PRO 185 HD2 0.01 0.25 -0.43 -0.04 3.68 3.48 9gaaA1 PRO 185 HD3 0.00 -0.07 -0.13 -0.04 3.65 3.41 9gaaA1 ILE 186 H 0.03 0.30 -0.35 -0.55 8.25 7.68 9gaaA1 ILE 186 HA 0.03 0.16 0.84 -0.75 4.18 4.46 9gaaA1 ILE 186 HB 0.03 -0.03 0.16 -0.04 1.89 2.01 9gaaA1 ILE 186 HG12 0.00 0.06 -0.13 -0.04 1.49 1.38 9gaaA1 ILE 186 HG13 0.01 -0.14 -0.30 -0.04 1.21 0.74 9gaaA1 ILE 186 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.73 9gaaA1 ILE 186 HD13 0.00 0.04 -0.08 -0.04 0.88 0.80 9gaaA1 ILE 187 H 0.05 0.22 0.15 -0.55 8.25 8.12 9gaaA1 ILE 187 HA 0.14 0.18 0.41 -0.75 4.18 4.15 9gaaA1 ILE 187 HB 0.09 -0.00 0.10 -0.04 1.89 2.04 9gaaA1 ILE 187 HG12 0.05 0.02 0.07 -0.04 1.49 1.59 9gaaA1 ILE 187 HG13 0.07 0.05 0.01 -0.04 1.21 1.29 9gaaA1 ILE 187 HG23 0.28 0.00 -0.04 -0.04 0.93 1.13 9gaaA1 ILE 187 HD13 0.06 0.00 -0.09 -0.04 0.88 0.81 9gaaA1 GLY 188 H 0.28 0.71 0.25 -0.55 8.43 9.13 9gaaA1 GLY 188 HA2 0.06 -0.07 0.25 -0.51 4.01 3.73 9gaaA1 GLY 188 HA3 -0.04 0.21 0.66 -0.51 4.01 4.33 9gaaA1 ALA 189 H 0.08 0.54 -0.59 -0.55 8.40 7.89 9gaaA1 ALA 189 HA 0.08 0.05 0.71 -0.75 4.34 4.43 9gaaA1 ALA 189 HB3 0.05 0.01 0.01 -0.04 1.41 1.44 9gaaA1 GLY 190 H 0.07 0.60 0.19 -0.55 8.43 8.74 9gaaA1 GLY 190 HA2 0.09 -0.01 0.17 -0.51 4.01 3.75 9gaaA1 GLY 190 HA3 0.07 -0.01 0.09 -0.51 4.01 3.65 9gaaA1 LEU 191 H 0.13 0.23 -0.30 -0.55 8.37 7.88 9gaaA1 LEU 191 HA 0.12 0.29 0.80 -0.75 4.35 4.81 9gaaA1 LEU 191 HB2 0.07 0.05 -0.34 -0.04 1.64 1.38 9gaaA1 LEU 191 HB3 0.08 -0.02 -0.21 -0.04 1.64 1.44 9gaaA1 LEU 191 HG 0.04 -0.03 -0.37 -0.04 1.64 1.24 9gaaA1 LEU 191 HD13 0.05 0.03 -0.10 -0.04 0.93 0.87 9gaaA1 LEU 191 HD23 0.03 0.01 -0.40 -0.04 0.89 0.49 9gaaA1 PHE 192 H 0.17 0.65 0.23 -0.55 8.34 8.84 9gaaA1 PHE 192 HA 0.05 0.08 0.36 -0.75 4.62 4.37 9gaaA1 PHE 192 HB2 0.09 -0.12 -0.20 -0.04 3.15 2.87 9gaaA1 PHE 192 HB3 0.04 0.07 -0.17 -0.04 3.06 2.97 9gaaA1 PHE 192 HD2 0.06 -0.05 -0.08 -0.04 7.28 7.17 9gaaA1 PHE 192 HE2 0.10 0.01 -0.07 -0.04 7.38 7.37 9gaaA1 PHE 192 HZ 0.20 0.01 -0.02 -0.04 7.32 7.47 9gaaA1 VAL 193 H -0.73 0.29 0.11 -0.55 8.24 7.36 9gaaA1 VAL 193 HA -0.16 0.17 0.84 -0.75 4.13 4.23 9gaaA1 VAL 193 HB -0.24 0.03 -0.05 -0.04 2.12 1.83 9gaaA1 VAL 193 HG13 -0.15 -0.00 -0.36 -0.04 0.97 0.41 9gaaA1 VAL 193 HG23 -0.07 -0.03 -0.30 -0.04 0.95 0.51 9gaaA1 ASP 194 H -0.12 0.80 0.25 -0.55 8.40 8.79 9gaaA1 ASP 194 HA -0.16 0.13 0.51 -0.75 4.63 4.36 9gaaA1 ASP 194 HB2 0.13 0.09 0.03 -0.04 2.71 2.91 9gaaA1 ASP 194 HB3 0.09 -0.03 0.18 -0.04 2.70 2.90 9gaaA1 ASN 195 H -0.24 0.25 0.10 -0.55 8.53 8.10 9gaaA1 ASN 195 HA -0.07 0.03 0.27 -0.75 4.76 4.24 9gaaA1 ASN 195 HB2 -0.23 0.05 0.29 -0.04 2.88 2.95 9gaaA1 ASN 195 HB3 -0.09 0.07 0.15 -0.04 2.79 2.87 9gaaA1 ASN 195 HD21 -0.04 -0.00 0.12 -0.04 7.03 7.07 9gaaA1 ASN 195 HD22 -0.04 0.06 0.07 -0.04 7.74 7.79 9gaaA1 GLU 196 H 0.07 0.02 -0.24 -0.55 8.60 7.90 9gaaA1 GLU 196 HA 0.03 0.20 0.78 -0.75 4.29 4.55 9gaaA1 GLU 196 HB2 0.10 -0.08 0.07 -0.04 2.09 2.15 9gaaA1 GLU 196 HB3 0.05 0.05 0.07 -0.04 1.99 2.13 9gaaA1 GLU 196 HG2 0.06 0.00 0.03 -0.04 2.34 2.40 9gaaA1 GLU 196 HG3 0.05 0.06 0.08 -0.04 2.34 2.47 9gaaA1 ILE 197 H 0.02 0.47 -0.11 -0.55 8.25 8.08 9gaaA1 ILE 197 HA 0.02 0.28 1.08 -0.75 4.18 4.80 9gaaA1 ILE 197 HB 0.06 -0.03 0.12 -0.04 1.89 1.99 9gaaA1 ILE 197 HG12 0.03 0.09 -0.13 -0.04 1.49 1.44 9gaaA1 ILE 197 HG13 0.06 -0.17 -0.39 -0.04 1.21 0.67 9gaaA1 ILE 197 HG23 0.02 0.04 -0.23 -0.04 0.93 0.72 9gaaA1 ILE 197 HD13 0.09 0.00 -0.08 -0.04 0.88 0.85 9gaaA1 GLY 198 H 0.01 0.54 0.39 -0.55 8.43 8.82 9gaaA1 GLY 198 HA2 0.01 0.00 0.45 -0.51 4.01 3.96 9gaaA1 GLY 198 HA3 0.02 0.15 0.43 -0.51 4.01 4.10 9gaaA1 ALA 199 H 0.02 0.68 0.40 -0.55 8.40 8.96 9gaaA1 ALA 199 HA 0.00 0.22 1.07 -0.75 4.34 4.88 9gaaA1 ALA 199 HB3 0.00 -0.02 -0.06 -0.04 1.41 1.29 9gaaA1 ALA 200 H 0.08 0.65 0.38 -0.55 8.40 8.97 9gaaA1 ALA 200 HA 0.06 0.22 0.79 -0.75 4.34 4.66 9gaaA1 ALA 200 HB3 0.05 0.00 0.00 -0.04 1.41 1.43 9gaaA1 THR 201 H 0.10 0.45 0.33 -0.55 8.28 8.61 9gaaA1 THR 201 HA 0.12 0.27 1.05 -0.75 4.39 5.08 9gaaA1 THR 201 HB 0.08 0.03 -0.13 -0.04 4.32 4.26 9gaaA1 THR 201 HG23 0.08 0.07 0.19 -0.04 1.22 1.51 9gaaA1 ALA 202 H 0.09 0.46 0.30 -0.55 8.40 8.70 9gaaA1 ALA 202 HA -0.12 0.27 0.98 -0.75 4.34 4.72 9gaaA1 ALA 202 HB3 0.03 -0.01 -0.03 -0.04 1.41 1.35 9gaaA1 THR 203 H -0.41 0.75 0.42 -0.55 8.28 8.49 9gaaA1 THR 203 HA -0.04 0.12 0.73 -0.75 4.39 4.45 9gaaA1 THR 203 HB -0.57 0.01 -0.05 -0.04 4.32 3.68 9gaaA1 THR 203 HG23 -1.19 -0.01 -0.14 -0.04 1.22 -0.16 9gaaA1 GLY 204 H 0.04 0.17 0.14 -0.55 8.43 8.23 9gaaA1 GLY 204 HA2 0.00 0.05 0.21 -0.51 4.01 3.76 9gaaA1 GLY 204 HA3 -0.06 0.24 0.84 -0.51 4.01 4.52 9gaaA1 HIS 205 H 0.21 0.73 0.33 -0.55 8.41 9.14 9gaaA1 HIS 205 HA 0.00 0.05 0.49 -0.75 4.63 4.42 9gaaA1 HIS 205 HB2 -0.01 0.04 0.30 -0.04 3.26 3.56 9gaaA1 HIS 205 HB3 0.00 -0.07 0.12 -0.04 3.20 3.21 9gaaA1 HIS 205 HD2 0.01 -0.02 0.09 -0.04 6.97 7.01 9gaaA1 HIS 205 HE1 0.02 0.08 -0.04 -0.04 7.75 7.76 9gaaA1 GLY 206 H 0.00 0.22 0.31 -0.55 8.43 8.43 9gaaA1 GLY 206 HA2 0.02 0.00 0.40 -0.51 4.01 3.92 9gaaA1 GLY 206 HA3 0.02 0.01 0.46 -0.51 4.01 3.99 9gaaA1 GLU 207 H 0.05 0.14 -0.05 -0.55 8.60 8.19 9gaaA1 GLU 207 HA 0.03 0.10 0.40 -0.75 4.29 4.06 9gaaA1 GLU 207 HB2 0.06 -0.04 0.08 -0.04 2.09 2.16 9gaaA1 GLU 207 HB3 0.03 0.11 0.02 -0.04 1.99 2.11 9gaaA1 GLU 207 HG2 0.04 0.09 0.05 -0.04 2.34 2.47 9gaaA1 GLU 207 HG3 0.03 0.06 0.07 -0.04 2.34 2.46 9gaaA1 GLU 208 H 0.07 0.26 -0.25 -0.55 8.60 8.13 9gaaA1 GLU 208 HA 0.03 0.11 0.41 -0.75 4.29 4.08 9gaaA1 GLU 208 HB2 0.04 0.14 0.08 -0.04 2.09 2.31 9gaaA1 GLU 208 HB3 0.02 0.02 -0.02 -0.04 1.99 1.96 9gaaA1 GLU 208 HG2 0.03 -0.10 0.04 -0.04 2.34 2.27 9gaaA1 GLU 208 HG3 -0.04 0.01 0.01 -0.04 2.34 2.28 9gaaA1 VAL 209 H 0.04 0.36 -0.13 -0.55 8.24 7.97 9gaaA1 VAL 209 HA 0.10 0.07 0.43 -0.75 4.13 3.98 9gaaA1 VAL 209 HB 0.04 0.03 -0.01 -0.04 2.12 2.14 9gaaA1 VAL 209 HG13 0.14 -0.04 -0.19 -0.04 0.97 0.84 9gaaA1 VAL 209 HG23 -0.04 0.04 -0.21 -0.04 0.95 0.70 9gaaA1 ILE 210 H 0.04 0.48 -0.19 -0.55 8.25 8.03 9gaaA1 ILE 210 HA 0.04 -0.01 0.37 -0.75 4.18 3.82 9gaaA1 ILE 210 HB 0.02 0.11 0.11 -0.04 1.89 2.09 9gaaA1 ILE 210 HG12 0.02 -0.02 -0.10 -0.04 1.49 1.35 9gaaA1 ILE 210 HG13 0.03 0.03 -0.09 -0.04 1.21 1.14 9gaaA1 ILE 210 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 9gaaA1 ILE 210 HD13 0.01 -0.02 -0.27 -0.04 0.88 0.57 9gaaA1 ARG 211 H 0.03 0.41 -0.13 -0.55 8.46 8.22 9gaaA1 ARG 211 HA 0.02 0.03 0.29 -0.75 4.34 3.92 9gaaA1 ARG 211 HB2 0.02 -0.02 0.11 -0.04 1.90 1.97 9gaaA1 ARG 211 HB3 0.03 0.02 0.23 -0.04 1.80 2.04 9gaaA1 ARG 211 HG2 0.02 0.03 -0.15 -0.04 1.67 1.53 9gaaA1 ARG 211 HG3 0.01 -0.00 -0.03 -0.04 1.67 1.60 9gaaA1 ARG 211 HD2 0.02 -0.08 -0.06 -0.04 3.22 3.06 9gaaA1 ARG 211 HD3 0.01 0.00 -0.08 -0.04 3.22 3.11 9gaaA1 THR 212 H 0.05 0.24 -0.51 -0.55 8.28 7.52 9gaaA1 THR 212 HA 0.02 0.17 0.63 -0.75 4.39 4.46 9gaaA1 THR 212 HB 0.06 -0.03 -0.02 -0.04 4.32 4.29 9gaaA1 THR 212 HG23 0.04 -0.02 -0.10 -0.04 1.22 1.10 9gaaA1 VAL 213 H 0.04 0.31 -0.34 -0.55 8.24 7.70 9gaaA1 VAL 213 HA 0.04 -0.04 0.30 -0.75 4.13 3.68 9gaaA1 VAL 213 HB 0.00 0.05 -0.02 -0.04 2.12 2.11 9gaaA1 VAL 213 HG13 -0.04 -0.04 -0.02 -0.04 0.97 0.83 9gaaA1 VAL 213 HG23 -0.01 0.02 -0.20 -0.04 0.95 0.73 9gaaA1 GLY 214 H 0.12 0.30 0.05 -0.55 8.43 8.35 9gaaA1 GLY 214 HA2 -0.00 0.13 0.02 -0.51 4.01 3.65 9gaaA1 GLY 214 HA3 0.33 -0.01 0.20 -0.51 4.01 4.01 9gaaA1 THR 215 H 0.11 0.36 -0.14 -0.55 8.28 8.06 9gaaA1 THR 215 HA -0.12 -0.04 0.38 -0.75 4.39 3.85 9gaaA1 THR 215 HB 0.20 0.40 -0.19 -0.04 4.32 4.69 9gaaA1 THR 215 HG23 0.18 -0.04 -0.67 -0.04 1.22 0.65 9gaaA1 HIS 216 H 0.01 0.59 -0.14 -0.55 8.41 8.33 9gaaA1 HIS 216 HA -0.50 -0.02 0.42 -0.75 4.63 3.77 9gaaA1 HIS 216 HB2 -0.42 -0.10 0.14 -0.04 3.26 2.85 9gaaA1 HIS 216 HB3 -0.23 0.22 0.11 -0.04 3.20 3.26 9gaaA1 HIS 216 HD2 -0.18 0.07 -0.13 -0.04 6.97 6.68 9gaaA1 HIS 216 HE1 -0.21 -0.00 -0.04 -0.04 7.75 7.46 9gaaA1 LEU 217 H -0.11 0.51 -0.23 -0.55 8.37 7.99 9gaaA1 LEU 217 HA -0.19 0.01 0.37 -0.75 4.35 3.79 9gaaA1 LEU 217 HB2 -0.08 0.14 0.05 -0.04 1.64 1.70 9gaaA1 LEU 217 HB3 -0.18 0.15 0.08 -0.04 1.64 1.65 9gaaA1 LEU 217 HG -0.16 -0.06 -0.31 -0.04 1.64 1.07 9gaaA1 LEU 217 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.76 9gaaA1 LEU 217 HD23 -0.08 0.00 -0.04 -0.04 0.89 0.73 9gaaA1 VAL 218 H -0.29 0.46 -0.17 -0.55 8.24 7.69 9gaaA1 VAL 218 HA -0.22 0.05 0.21 -0.75 4.13 3.42 9gaaA1 VAL 218 HB -0.22 0.05 0.04 -0.04 2.12 1.95 9gaaA1 VAL 218 HG13 -0.10 -0.03 -0.35 -0.04 0.97 0.45 9gaaA1 VAL 218 HG23 -0.76 0.07 -0.14 -0.04 0.95 0.08 9gaaA1 VAL 219 H -0.08 0.59 -0.21 -0.55 8.24 8.00 9gaaA1 VAL 219 HA -0.01 -0.00 0.35 -0.75 4.13 3.71 9gaaA1 VAL 219 HB 0.12 0.13 0.02 -0.04 2.12 2.34 9gaaA1 VAL 219 HG13 0.19 -0.02 -0.19 -0.04 0.97 0.91 9gaaA1 VAL 219 HG23 0.14 -0.00 -0.25 -0.04 0.95 0.80 9gaaA1 GLU 220 H -0.25 0.59 -0.25 -0.55 8.60 8.15 9gaaA1 GLU 220 HA -0.11 -0.01 0.31 -0.75 4.29 3.73 9gaaA1 GLU 220 HB2 -0.42 0.05 0.05 -0.04 2.09 1.73 9gaaA1 GLU 220 HB3 -0.21 0.08 0.06 -0.04 1.99 1.88 9gaaA1 GLU 220 HG2 -0.10 0.00 -0.04 -0.04 2.34 2.15 9gaaA1 GLU 220 HG3 -0.09 -0.01 -0.08 -0.04 2.34 2.12 9gaaA1 LEU 221 H -0.12 0.51 -0.33 -0.55 8.37 7.88 9gaaA1 LEU 221 HA -0.07 0.04 0.43 -0.75 4.35 4.00 9gaaA1 LEU 221 HB2 -0.10 0.09 0.07 -0.04 1.64 1.67 9gaaA1 LEU 221 HB3 -0.07 -0.10 -0.04 -0.04 1.64 1.38 9gaaA1 LEU 221 HG -0.11 0.23 -0.02 -0.04 1.64 1.70 9gaaA1 LEU 221 HD13 -0.11 -0.02 -0.13 -0.04 0.93 0.63 9gaaA1 LEU 221 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 9gaaA1 MET 222 H -0.06 0.45 -0.18 -0.55 8.47 8.13 9gaaA1 MET 222 HA -0.03 0.19 0.41 -0.75 4.52 4.34 9gaaA1 MET 222 HB2 -0.01 0.05 0.04 -0.04 2.15 2.18 9gaaA1 MET 222 HB3 -0.01 -0.00 -0.06 -0.04 2.03 1.92 9gaaA1 MET 222 HG2 -0.03 0.05 -0.39 -0.04 2.63 2.23 9gaaA1 MET 222 HG3 -0.04 0.11 -0.16 -0.04 2.56 2.43 9gaaA1 MET 222 HE3 0.01 0.01 -0.25 -0.04 2.10 1.82 9gaaA1 ASN 223 H -0.03 0.49 -0.33 -0.55 8.53 8.11 9gaaA1 ASN 223 HA 0.00 0.01 0.38 -0.75 4.76 4.39 9gaaA1 ASN 223 HB2 -0.00 -0.01 0.05 -0.04 2.88 2.88 9gaaA1 ASN 223 HB3 -0.03 0.18 0.15 -0.04 2.79 3.05 9gaaA1 ASN 223 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 9gaaA1 ASN 223 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.66 9gaaA1 GLN 224 H -0.04 0.47 -0.25 -0.55 8.47 8.11 9gaaA1 GLN 224 HA -0.02 0.04 0.43 -0.75 4.36 4.06 9gaaA1 GLN 224 HB2 -0.04 0.02 0.12 -0.04 2.15 2.21 9gaaA1 GLN 224 HB3 -0.03 -0.07 0.19 -0.04 2.02 2.07 9gaaA1 GLN 224 HG2 -0.03 -0.06 0.01 -0.04 2.40 2.28 9gaaA1 GLN 224 HG3 -0.04 0.15 0.04 -0.04 2.39 2.50 9gaaA1 GLN 224 HE21 -0.04 -0.04 -0.05 -0.04 6.97 6.80 9gaaA1 GLN 224 HE22 -0.03 -0.00 -0.00 -0.04 7.69 7.61 9gaaA1 GLY 225 H -0.02 0.37 -0.99 -0.55 8.43 7.25 9gaaA1 GLY 225 HA2 -0.01 -0.02 0.23 -0.51 4.01 3.70 9gaaA1 GLY 225 HA3 -0.02 0.03 0.31 -0.51 4.01 3.83 9gaaA1 ARG 226 H -0.03 0.59 -0.11 -0.55 8.46 8.36 9gaaA1 ARG 226 HA -0.03 0.08 0.66 -0.75 4.34 4.30 9gaaA1 ARG 226 HB2 -0.05 0.05 -0.32 -0.04 1.90 1.53 9gaaA1 ARG 226 HB3 -0.05 -0.15 -0.15 -0.04 1.80 1.41 9gaaA1 ARG 226 HG2 -0.04 -0.06 -0.10 -0.04 1.67 1.43 9gaaA1 ARG 226 HG3 -0.04 0.13 -0.20 -0.04 1.67 1.53 9gaaA1 ARG 226 HD2 -0.05 0.05 -0.10 -0.04 3.22 3.08 9gaaA1 ARG 226 HD3 -0.06 -0.03 -0.16 -0.04 3.22 2.93 9gaaA1 THR 227 H -0.03 0.05 0.12 -0.55 8.28 7.87 9gaaA1 THR 227 HA -0.02 0.18 0.48 -0.75 4.39 4.28 9gaaA1 THR 227 HB -0.03 -0.02 0.16 -0.04 4.32 4.39 9gaaA1 THR 227 HG23 -0.03 -0.12 -0.03 -0.04 1.22 1.00 9gaaA1 PRO 228 HA -0.01 0.12 0.22 -0.51 4.44 4.26 9gaaA1 PRO 228 HB2 -0.00 -0.03 -0.44 -0.04 2.28 1.77 9gaaA1 PRO 228 HB3 0.02 0.05 -0.36 -0.04 2.02 1.68 9gaaA1 PRO 228 HG2 0.02 0.06 -0.46 -0.04 2.03 1.61 9gaaA1 PRO 228 HG3 0.02 0.09 -0.20 -0.04 2.03 1.89 9gaaA1 PRO 228 HD2 -0.02 0.08 0.07 -0.04 3.68 3.77 9gaaA1 PRO 228 HD3 -0.01 0.26 0.10 -0.04 3.65 3.96 9gaaA1 GLN 229 H -0.03 0.20 -0.31 -0.55 8.47 7.78 9gaaA1 GLN 229 HA 0.02 -0.02 0.36 -0.75 4.36 3.97 9gaaA1 GLN 229 HB2 -0.03 0.09 0.13 -0.04 2.15 2.30 9gaaA1 GLN 229 HB3 -0.03 -0.03 0.06 -0.04 2.02 1.98 9gaaA1 GLN 229 HG2 0.00 0.07 0.03 -0.04 2.40 2.46 9gaaA1 GLN 229 HG3 -0.00 0.02 -0.15 -0.04 2.39 2.22 9gaaA1 GLN 229 HE21 0.33 0.04 0.11 -0.04 6.97 7.41 9gaaA1 GLN 229 HE22 0.08 0.02 -0.05 -0.04 7.69 7.70 9gaaA1 GLN 230 H -0.04 0.07 -0.22 -0.55 8.47 7.74 9gaaA1 GLN 230 HA -0.09 0.05 0.41 -0.75 4.36 3.97 9gaaA1 GLN 230 HB2 -0.05 0.05 0.06 -0.04 2.15 2.17 9gaaA1 GLN 230 HB3 -0.06 0.07 -0.09 -0.04 2.02 1.89 9gaaA1 GLN 230 HG2 -0.05 0.05 0.02 -0.04 2.40 2.38 9gaaA1 GLN 230 HG3 -0.04 -0.07 0.04 -0.04 2.39 2.27 9gaaA1 GLN 230 HE21 -0.03 0.07 0.02 -0.04 6.97 7.00 9gaaA1 GLN 230 HE22 -0.03 0.00 0.01 -0.04 7.69 7.63 9gaaA1 ALA 231 H -0.05 0.63 -0.39 -0.55 8.40 8.04 9gaaA1 ALA 231 HA -0.08 0.02 0.22 -0.75 4.34 3.74 9gaaA1 ALA 231 HB3 -0.07 0.06 -0.13 -0.04 1.41 1.23 9gaaA1 CYS 232 H -0.04 0.58 -0.25 -0.55 8.50 8.25 9gaaA1 CYS 232 HA -0.05 0.00 0.23 -0.75 4.58 4.01 9gaaA1 CYS 232 HB2 0.09 0.10 -0.09 -0.04 2.97 3.02 9gaaA1 CYS 232 HB3 0.22 -0.06 -0.18 -0.04 2.97 2.91 9gaaA1 LYS 233 H -0.13 0.60 -0.22 -0.55 8.42 8.13 9gaaA1 LYS 233 HA -0.69 -0.04 0.28 -0.75 4.32 3.11 9gaaA1 LYS 233 HB2 -0.54 0.04 0.07 -0.04 1.87 1.41 9gaaA1 LYS 233 HB3 -0.31 0.13 0.12 -0.04 1.79 1.69 9gaaA1 LYS 233 HG2 -0.50 -0.01 -0.18 -0.04 1.46 0.73 9gaaA1 LYS 233 HG3 -1.92 -0.05 -0.04 -0.04 1.46 -0.60 9gaaA1 LYS 233 HD2 -0.31 -0.01 -0.05 -0.04 1.69 1.28 9gaaA1 LYS 233 HD3 -0.23 0.02 -0.05 -0.04 1.68 1.37 9gaaA1 LYS 233 HE2 -0.05 -0.03 -0.05 -0.04 2.99 2.82 9gaaA1 LYS 233 HE3 -0.07 0.01 -0.04 -0.04 2.99 2.85 9gaaA1 GLU 234 H -0.15 0.70 -0.11 -0.55 8.60 8.50 9gaaA1 GLU 234 HA -0.10 -0.01 0.30 -0.75 4.29 3.73 9gaaA1 GLU 234 HB2 -0.09 0.02 0.03 -0.04 2.09 2.01 9gaaA1 GLU 234 HB3 -0.09 0.08 0.02 -0.04 1.99 1.96 9gaaA1 GLU 234 HG2 -0.06 -0.01 -0.20 -0.04 2.34 2.03 9gaaA1 GLU 234 HG3 -0.06 -0.04 0.00 -0.04 2.34 2.20 9gaaA1 ALA 235 H -0.10 0.55 -0.29 -0.55 8.40 8.01 9gaaA1 ALA 235 HA -0.08 0.04 0.34 -0.75 4.34 3.88 9gaaA1 ALA 235 HB3 -0.28 0.04 -0.01 -0.04 1.41 1.12 9gaaA1 VAL 236 H 0.11 0.64 -0.14 -0.55 8.24 8.30 9gaaA1 VAL 236 HA 0.23 -0.03 0.33 -0.75 4.13 3.91 9gaaA1 VAL 236 HB 0.25 0.16 0.02 -0.04 2.12 2.52 9gaaA1 VAL 236 HG13 0.28 -0.01 -0.32 -0.04 0.97 0.88 9gaaA1 VAL 236 HG23 0.33 -0.01 -0.22 -0.04 0.95 1.01 9gaaA1 GLU 237 H -0.00 0.64 -0.20 -0.55 8.60 8.49 9gaaA1 GLU 237 HA 0.04 -0.04 0.38 -0.75 4.29 3.92 9gaaA1 GLU 237 HB2 -0.04 0.13 0.10 -0.04 2.09 2.23 9gaaA1 GLU 237 HB3 -0.02 -0.04 -0.01 -0.04 1.99 1.88 9gaaA1 GLU 237 HG2 0.01 -0.06 0.01 -0.04 2.34 2.25 9gaaA1 GLU 237 HG3 -0.07 0.14 0.03 -0.04 2.34 2.40 9gaaA1 ARG 238 H 0.01 0.53 -0.30 -0.55 8.46 8.14 9gaaA1 ARG 238 HA 0.00 0.01 0.50 -0.75 4.34 4.10 9gaaA1 ARG 238 HB2 -0.00 0.20 0.19 -0.04 1.90 2.25 9gaaA1 ARG 238 HB3 -0.00 -0.05 0.00 -0.04 1.80 1.71 9gaaA1 ARG 238 HG2 -0.02 -0.07 0.02 -0.04 1.67 1.56 9gaaA1 ARG 238 HG3 -0.03 0.17 0.03 -0.04 1.67 1.80 9gaaA1 ARG 238 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.12 9gaaA1 ARG 238 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.10 9gaaA1 ILE 239 H 0.06 0.51 -0.14 -0.55 8.25 8.13 9gaaA1 ILE 239 HA 0.04 0.01 0.36 -0.75 4.18 3.84 9gaaA1 ILE 239 HB 0.10 0.16 0.16 -0.04 1.89 2.27 9gaaA1 ILE 239 HG12 0.09 -0.03 -0.05 -0.04 1.49 1.47 9gaaA1 ILE 239 HG13 0.10 0.31 0.05 -0.04 1.21 1.64 9gaaA1 ILE 239 HG23 0.05 -0.03 -0.12 -0.04 0.93 0.79 9gaaA1 ILE 239 HD13 0.31 -0.04 -0.16 -0.04 0.88 0.94 9gaaA1 VAL 240 H 0.05 0.54 -0.11 -0.55 8.24 8.17 9gaaA1 VAL 240 HA 0.03 -0.05 0.37 -0.75 4.13 3.73 9gaaA1 VAL 240 HB 0.04 0.18 0.17 -0.04 2.12 2.47 9gaaA1 VAL 240 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 9gaaA1 VAL 240 HG23 0.07 0.04 0.01 -0.04 0.95 1.03 9gaaA1 LYS 241 H 0.02 0.50 -0.24 -0.55 8.42 8.15 9gaaA1 LYS 241 HA 0.01 -0.01 0.29 -0.75 4.32 3.86 9gaaA1 LYS 241 HB2 0.01 0.15 0.10 -0.04 1.87 2.08 9gaaA1 LYS 241 HB3 0.00 -0.07 0.04 -0.04 1.79 1.73 9gaaA1 LYS 241 HG2 0.01 0.31 0.15 -0.04 1.46 1.88 9gaaA1 LYS 241 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.40 9gaaA1 LYS 241 HD2 0.00 -0.04 0.02 -0.04 1.69 1.64 9gaaA1 LYS 241 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 9gaaA1 LYS 241 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 9gaaA1 LYS 241 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.96 9gaaA1 ILE 242 H 0.02 0.46 -0.19 -0.55 8.25 7.99 9gaaA1 ILE 242 HA 0.01 0.02 0.54 -0.75 4.18 4.00 9gaaA1 ILE 242 HB 0.02 0.09 0.15 -0.04 1.89 2.11 9gaaA1 ILE 242 HG12 0.01 -0.04 -0.01 -0.04 1.49 1.41 9gaaA1 ILE 242 HG13 0.01 0.07 0.02 -0.04 1.21 1.27 9gaaA1 ILE 242 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 9gaaA1 ILE 242 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 9gaaA1 VAL 243 H 0.01 0.60 -0.01 -0.55 8.24 8.29 9gaaA1 VAL 243 HA 0.00 0.01 0.21 -0.75 4.13 3.59 9gaaA1 VAL 243 HB -0.01 -0.07 -0.06 -0.04 2.12 1.94 9gaaA1 VAL 243 HG13 0.01 0.04 -0.03 -0.04 0.97 0.95 9gaaA1 VAL 243 HG23 0.00 0.03 -0.29 -0.04 0.95 0.64 9gaaA1 ASN 244 H 0.01 0.49 -0.22 -0.55 8.53 8.26 9gaaA1 ASN 244 HA 0.01 0.09 0.54 -0.75 4.76 4.65 9gaaA1 ASN 244 HB2 0.01 -0.04 0.11 -0.04 2.88 2.92 9gaaA1 ASN 244 HB3 0.01 0.13 0.16 -0.04 2.79 3.04 9gaaA1 ASN 244 HD21 0.01 -0.02 0.01 -0.04 7.03 6.98 9gaaA1 ASN 244 HD22 0.01 0.01 0.08 -0.04 7.74 7.79 9gaaA1 ARG 245 H 0.01 0.57 -0.03 -0.55 8.46 8.46 9gaaA1 ARG 245 HA 0.00 0.01 0.50 -0.75 4.34 4.10 9gaaA1 ARG 245 HB2 0.00 0.09 0.17 -0.04 1.90 2.12 9gaaA1 ARG 245 HB3 0.00 -0.07 0.07 -0.04 1.80 1.76 9gaaA1 ARG 245 HG2 0.00 -0.08 0.07 -0.04 1.67 1.62 9gaaA1 ARG 245 HG3 0.00 0.39 0.13 -0.04 1.67 2.15 9gaaA1 ARG 245 HD2 0.00 -0.03 0.02 -0.04 3.22 3.17 9gaaA1 ARG 245 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 9gaaA1 ARG 246 H 0.00 0.53 -0.26 -0.55 8.46 8.19 9gaaA1 ARG 246 HA 0.00 0.07 0.65 -0.75 4.34 4.31 9gaaA1 ARG 246 HB2 0.00 0.02 0.06 -0.04 1.90 1.94 9gaaA1 ARG 246 HB3 0.00 -0.08 0.09 -0.04 1.80 1.77 9gaaA1 ARG 246 HG2 0.00 -0.03 -0.04 -0.04 1.67 1.57 9gaaA1 ARG 246 HG3 0.01 0.23 -0.03 -0.04 1.67 1.83 9gaaA1 ARG 246 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.06 9gaaA1 ARG 246 HD3 0.00 -0.06 -0.12 -0.04 3.22 3.00 9gaaA1 GLY 247 H 0.00 0.44 -0.63 -0.55 8.43 7.70 9gaaA1 GLY 247 HA2 0.00 0.04 0.33 -0.51 4.01 3.87 9gaaA1 GLY 247 HA3 0.00 -0.03 0.36 -0.51 4.01 3.83 9gaaA1 LYS 248 H 0.00 0.76 -0.02 -0.55 8.42 8.60 9gaaA1 LYS 248 HA -0.00 0.15 0.81 -0.75 4.32 4.52 9gaaA1 LYS 248 HB2 -0.01 -0.04 -0.06 -0.04 1.87 1.72 9gaaA1 LYS 248 HB3 -0.02 -0.07 -0.05 -0.04 1.79 1.61 9gaaA1 LYS 248 HG2 -0.00 0.14 -0.33 -0.04 1.46 1.23 9gaaA1 LYS 248 HG3 -0.01 -0.09 -0.08 -0.04 1.46 1.25 9gaaA1 LYS 248 HD2 -0.01 -0.09 -0.03 -0.04 1.69 1.52 9gaaA1 LYS 248 HD3 -0.00 0.09 -0.07 -0.04 1.68 1.65 9gaaA1 LYS 248 HE2 0.00 0.25 -0.08 -0.04 2.99 3.12 9gaaA1 LYS 248 HE3 -0.00 -0.09 -0.05 -0.04 2.99 2.82 9gaaA1 ASN 249 H -0.01 0.16 0.10 -0.55 8.53 8.24 9gaaA1 ASN 249 HA 0.00 0.14 0.64 -0.75 4.76 4.80 9gaaA1 ASN 249 HB2 0.00 0.11 0.09 -0.04 2.88 3.05 9gaaA1 ASN 249 HB3 -0.00 -0.05 0.14 -0.04 2.79 2.84 9gaaA1 ASN 249 HD21 0.01 0.01 0.01 -0.04 7.03 7.03 9gaaA1 ASN 249 HD22 0.01 0.08 0.01 -0.04 7.74 7.79 9gaaA1 LEU 250 H 0.01 0.24 0.13 -0.55 8.37 8.21 9gaaA1 LEU 250 HA -0.00 0.06 0.27 -0.75 4.35 3.92 9gaaA1 LEU 250 HB2 0.02 0.06 0.15 -0.04 1.64 1.83 9gaaA1 LEU 250 HB3 0.02 0.01 0.06 -0.04 1.64 1.69 9gaaA1 LEU 250 HG 0.03 0.01 0.02 -0.04 1.64 1.65 9gaaA1 LEU 250 HD13 0.02 0.01 0.03 -0.04 0.93 0.94 9gaaA1 LEU 250 HD23 0.04 0.00 -0.01 -0.04 0.89 0.88 9gaaA1 LYS 251 H 0.01 0.04 -0.35 -0.55 8.42 7.56 9gaaA1 LYS 251 HA 0.02 0.09 0.28 -0.75 4.32 3.95 9gaaA1 LYS 251 HB2 0.02 -0.03 0.06 -0.04 1.87 1.88 9gaaA1 LYS 251 HB3 0.01 0.01 -0.02 -0.04 1.79 1.75 9gaaA1 LYS 251 HG2 0.02 0.01 -0.01 -0.04 1.46 1.43 9gaaA1 LYS 251 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 9gaaA1 LYS 251 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 9gaaA1 LYS 251 HD3 0.02 -0.01 0.01 -0.04 1.68 1.67 9gaaA1 LYS 251 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 9gaaA1 LYS 251 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 9gaaA1 ASP 252 H -0.02 0.41 -0.36 -0.55 8.40 7.89 9gaaA1 ASP 252 HA -0.01 0.11 0.63 -0.75 4.63 4.60 9gaaA1 ASP 252 HB2 -0.04 0.15 0.03 -0.04 2.71 2.81 9gaaA1 ASP 252 HB3 -0.04 -0.04 0.04 -0.04 2.70 2.61 9gaaA1 ILE 253 H -0.06 0.42 -0.19 -0.55 8.25 7.87 9gaaA1 ILE 253 HA -0.53 0.13 0.93 -0.75 4.18 3.95 9gaaA1 ILE 253 HB -0.23 -0.04 0.10 -0.04 1.89 1.67 9gaaA1 ILE 253 HG12 -0.04 0.00 -0.09 -0.04 1.49 1.33 9gaaA1 ILE 253 HG13 -0.04 0.03 -0.14 -0.04 1.21 1.02 9gaaA1 ILE 253 HG23 -0.08 0.02 -0.18 -0.04 0.93 0.66 9gaaA1 ILE 253 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.63 9gaaA1 GLN 254 H 0.10 0.15 0.23 -0.55 8.47 8.41 9gaaA1 GLN 254 HA 0.01 0.25 1.05 -0.75 4.36 4.92 9gaaA1 GLN 254 HB2 0.10 0.15 -0.09 -0.04 2.15 2.28 9gaaA1 GLN 254 HB3 0.21 -0.10 0.01 -0.04 2.02 2.10 9gaaA1 GLN 254 HG2 0.04 0.06 -0.13 -0.04 2.40 2.33 9gaaA1 GLN 254 HG3 -0.08 -0.06 -0.36 -0.04 2.39 1.85 9gaaA1 GLN 254 HE21 -0.07 0.49 0.02 -0.04 6.97 7.38 9gaaA1 GLN 254 HE22 -0.02 0.00 -0.14 -0.04 7.69 7.49 9gaaA1 VAL 255 H -0.09 0.23 0.19 -0.55 8.24 8.03 9gaaA1 VAL 255 HA -0.21 0.30 0.87 -0.75 4.13 4.33 9gaaA1 VAL 255 HB -0.07 -0.04 -0.04 -0.04 2.12 1.93 9gaaA1 VAL 255 HG13 -0.38 0.02 -0.15 -0.04 0.97 0.42 9gaaA1 VAL 255 HG23 -0.02 0.00 -0.30 -0.04 0.95 0.60 9gaaA1 GLY 256 H -0.55 0.60 0.38 -0.55 8.43 8.30 9gaaA1 GLY 256 HA2 -0.33 0.28 0.85 -0.51 4.01 4.30 9gaaA1 GLY 256 HA3 -0.58 -0.02 0.43 -0.51 4.01 3.33 9gaaA1 PHE 257 H -0.05 0.49 0.38 -0.55 8.34 8.61 9gaaA1 PHE 257 HA -0.09 0.28 1.17 -0.75 4.62 5.23 9gaaA1 PHE 257 HB2 -0.02 -0.08 -0.04 -0.04 3.15 2.98 9gaaA1 PHE 257 HB3 -0.02 0.08 -0.02 -0.04 3.06 3.06 9gaaA1 PHE 257 HD2 0.00 0.04 -0.23 -0.04 7.28 7.05 9gaaA1 PHE 257 HE2 0.00 -0.03 -0.26 -0.04 7.38 7.05 9gaaA1 PHE 257 HZ -0.00 0.00 -0.16 -0.04 7.32 7.12 9gaaA1 ILE 258 H 0.08 0.55 0.37 -0.55 8.25 8.70 9gaaA1 ILE 258 HA -0.13 0.25 0.96 -0.75 4.18 4.51 9gaaA1 ILE 258 HB -0.17 0.05 0.03 -0.04 1.89 1.76 9gaaA1 ILE 258 HG12 0.04 0.03 -0.01 -0.04 1.49 1.51 9gaaA1 ILE 258 HG13 0.03 -0.06 -0.11 -0.04 1.21 1.03 9gaaA1 ILE 258 HG23 -0.25 -0.01 -0.13 -0.04 0.93 0.50 9gaaA1 ILE 258 HD13 0.08 -0.00 -0.34 -0.04 0.88 0.58 9gaaA1 ALA 259 H -0.01 0.56 0.32 -0.55 8.40 8.72 9gaaA1 ALA 259 HA 0.04 0.27 1.16 -0.75 4.34 5.05 9gaaA1 ALA 259 HB3 0.02 -0.02 -0.11 -0.04 1.41 1.25 9gaaA1 LEU 260 H 0.04 0.70 0.39 -0.55 8.37 8.96 9gaaA1 LEU 260 HA 0.10 0.33 0.94 -0.75 4.35 4.97 9gaaA1 LEU 260 HB2 0.06 -0.08 -0.30 -0.04 1.64 1.28 9gaaA1 LEU 260 HB3 0.04 -0.10 0.04 -0.04 1.64 1.59 9gaaA1 LEU 260 HG 0.06 0.10 -0.10 -0.04 1.64 1.67 9gaaA1 LEU 260 HD13 0.13 0.06 -0.17 -0.04 0.93 0.90 9gaaA1 LEU 260 HD23 0.05 -0.03 -0.29 -0.04 0.89 0.58 9gaaA1 ASN 261 H 0.06 0.48 0.30 -0.55 8.53 8.82 9gaaA1 ASN 261 HA 0.02 0.25 1.23 -0.75 4.76 5.50 9gaaA1 ASN 261 HB2 0.02 0.19 0.31 -0.04 2.88 3.36 9gaaA1 ASN 261 HB3 0.02 -0.01 0.06 -0.04 2.79 2.82 9gaaA1 ASN 261 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 9gaaA1 ASN 261 HD22 0.01 0.12 0.04 -0.04 7.74 7.86 9gaaA1 LYS 262 H 0.02 0.48 0.16 -0.55 8.42 8.52 9gaaA1 LYS 262 HA 0.02 0.09 0.45 -0.75 4.32 4.12 9gaaA1 LYS 262 HB2 0.02 0.01 0.07 -0.04 1.87 1.93 9gaaA1 LYS 262 HB3 0.01 0.05 -0.00 -0.04 1.79 1.81 9gaaA1 LYS 262 HG2 0.01 -0.04 -0.49 -0.04 1.46 0.90 9gaaA1 LYS 262 HG3 0.01 0.10 -0.14 -0.04 1.46 1.39 9gaaA1 LYS 262 HD2 0.00 -0.15 -0.21 -0.04 1.69 1.30 9gaaA1 LYS 262 HD3 -0.01 -0.02 -0.12 -0.04 1.68 1.49 9gaaA1 LYS 262 HE2 0.00 -0.06 0.14 -0.04 2.99 3.04 9gaaA1 LYS 262 HE3 -0.01 -0.14 0.13 -0.04 2.99 2.92 9gaaA1 LYS 263 H 0.03 0.01 -0.17 -0.55 8.42 7.74 9gaaA1 LYS 263 HA 0.03 0.26 0.75 -0.75 4.32 4.60 9gaaA1 LYS 263 HB2 0.03 -0.12 0.04 -0.04 1.87 1.78 9gaaA1 LYS 263 HB3 0.03 0.08 0.14 -0.04 1.79 2.00 9gaaA1 LYS 263 HG2 0.02 0.02 -0.16 -0.04 1.46 1.30 9gaaA1 LYS 263 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 9gaaA1 LYS 263 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 9gaaA1 LYS 263 HD3 0.02 -0.02 0.03 -0.04 1.68 1.66 9gaaA1 LYS 263 HE2 0.02 0.03 0.08 -0.04 2.99 3.08 9gaaA1 LYS 263 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 9gaaA1 GLY 264 H 0.06 0.36 -0.19 -0.55 8.43 8.11 9gaaA1 GLY 264 HA2 0.09 0.00 0.32 -0.51 4.01 3.91 9gaaA1 GLY 264 HA3 0.09 0.41 0.58 -0.51 4.01 4.58 9gaaA1 GLU 265 H 0.07 -0.06 -0.16 -0.55 8.60 7.90 9gaaA1 GLU 265 HA 0.08 0.14 0.69 -0.75 4.29 4.45 9gaaA1 GLU 265 HB2 0.02 -0.10 0.08 -0.04 2.09 2.06 9gaaA1 GLU 265 HB3 -0.02 -0.00 0.04 -0.04 1.99 1.96 9gaaA1 GLU 265 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 9gaaA1 GLU 265 HG3 0.03 0.07 -0.08 -0.04 2.34 2.32 9gaaA1 TYR 266 H -0.17 0.25 0.23 -0.55 8.29 8.05 9gaaA1 TYR 266 HA 0.01 0.31 1.01 -0.75 4.56 5.13 9gaaA1 TYR 266 HB2 0.01 0.03 0.12 -0.04 3.06 3.19 9gaaA1 TYR 266 HB3 0.05 0.03 -0.18 -0.04 2.98 2.83 9gaaA1 TYR 266 HD2 0.08 0.08 -0.13 -0.04 7.15 7.13 9gaaA1 TYR 266 HE2 0.21 0.00 -0.08 -0.04 6.85 6.94 9gaaA1 GLY 267 H 0.10 0.53 0.34 -0.55 8.43 8.85 9gaaA1 GLY 267 HA2 -0.03 0.14 0.60 -0.51 4.01 4.21 9gaaA1 GLY 267 HA3 -0.01 -0.10 0.05 -0.51 4.01 3.43 9gaaA1 ALA 268 H 0.07 0.33 0.24 -0.55 8.40 8.49 9gaaA1 ALA 268 HA -0.01 0.28 0.73 -0.75 4.34 4.59 9gaaA1 ALA 268 HB3 -0.27 0.00 -0.04 -0.04 1.41 1.06 9gaaA1 TYR 269 H 0.12 0.44 0.32 -0.55 8.29 8.62 9gaaA1 TYR 269 HA 0.10 0.20 0.54 -0.75 4.56 4.65 9gaaA1 TYR 269 HB2 0.06 0.03 -0.44 -0.04 3.06 2.67 9gaaA1 TYR 269 HB3 0.09 -0.01 -0.41 -0.04 2.98 2.61 9gaaA1 TYR 269 HD2 0.06 -0.00 -0.07 -0.04 7.15 7.09 9gaaA1 TYR 269 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.73 9gaaA1 CYS 270 H -0.42 0.66 0.32 -0.55 8.50 8.51 9gaaA1 CYS 270 HA -0.04 0.22 1.05 -0.75 4.58 5.04 9gaaA1 CYS 270 HB2 -0.09 0.18 0.02 -0.04 2.97 3.04 9gaaA1 CYS 270 HB3 -0.18 -0.03 0.25 -0.04 2.97 2.97 9gaaA1 ILE 271 H -0.03 0.45 0.36 -0.55 8.25 8.47 9gaaA1 ILE 271 HA 0.10 -0.00 0.70 -0.75 4.18 4.23 9gaaA1 ILE 271 HB 0.01 -0.07 0.28 -0.04 1.89 2.07 9gaaA1 ILE 271 HG12 0.08 0.00 0.05 -0.04 1.49 1.58 9gaaA1 ILE 271 HG13 0.04 0.02 0.11 -0.04 1.21 1.34 9gaaA1 ILE 271 HG23 0.04 0.03 -0.01 -0.04 0.93 0.95 9gaaA1 ILE 271 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.73 9gaaA1 GLN 272 H -0.02 0.08 0.05 -0.55 8.47 8.04 9gaaA1 GLN 272 HA 0.07 0.21 0.91 -0.75 4.36 4.79 9gaaA1 GLN 272 HB2 -0.01 -0.02 -0.06 -0.04 2.15 2.02 9gaaA1 GLN 272 HB3 -0.02 0.07 0.04 -0.04 2.02 2.06 9gaaA1 GLN 272 HG2 0.04 -0.02 -0.36 -0.04 2.40 2.01 9gaaA1 GLN 272 HG3 0.02 -0.04 0.03 -0.04 2.39 2.35 9gaaA1 GLN 272 HE21 0.02 0.30 -0.08 -0.04 6.97 7.17 9gaaA1 GLN 272 HE22 0.02 0.28 -0.13 -0.04 7.69 7.83 9gaaA1 ASP 273 H -0.30 0.20 0.09 -0.55 8.40 7.85 9gaaA1 ASP 273 HA -0.74 0.08 0.52 -0.75 4.63 3.74 9gaaA1 ASP 273 HB2 -1.39 0.07 0.09 -0.04 2.71 1.44 9gaaA1 ASP 273 HB3 -0.38 0.02 0.02 -0.04 2.70 2.32 9gaaA1 GLY 274 H -0.23 0.18 0.15 -0.55 8.43 7.98 9gaaA1 GLY 274 HA2 -0.05 0.01 0.29 -0.51 4.01 3.76 9gaaA1 GLY 274 HA3 -0.01 0.22 0.72 -0.51 4.01 4.43 9gaaA1 PHE 275 H 0.05 0.10 -0.07 -0.55 8.34 7.87 9gaaA1 PHE 275 HA -0.14 0.14 0.83 -0.75 4.62 4.70 9gaaA1 PHE 275 HB2 -0.39 0.01 -0.02 -0.04 3.15 2.70 9gaaA1 PHE 275 HB3 -0.24 0.02 0.01 -0.04 3.06 2.80 9gaaA1 PHE 275 HD2 -1.70 0.02 -0.09 -0.04 7.28 5.48 9gaaA1 PHE 275 HE2 -1.00 0.00 -0.08 -0.04 7.38 6.26 9gaaA1 PHE 275 HZ -0.32 -0.04 -0.04 -0.04 7.32 6.88 9gaaA1 ASN 276 H -1.19 0.19 0.26 -0.55 8.53 7.23 9gaaA1 ASN 276 HA -0.35 0.28 0.78 -0.75 4.76 4.72 9gaaA1 ASN 276 HB2 -0.27 0.06 0.02 -0.04 2.88 2.66 9gaaA1 ASN 276 HB3 -0.18 0.09 -0.15 -0.04 2.79 2.51 9gaaA1 ASN 276 HD21 0.20 -0.09 0.05 -0.04 7.03 7.15 9gaaA1 ASN 276 HD22 0.04 0.16 -0.18 -0.04 7.74 7.72 9gaaA1 PHE 277 H -0.65 0.63 0.32 -0.55 8.34 8.09 9gaaA1 PHE 277 HA -0.36 0.08 0.90 -0.75 4.62 4.48 9gaaA1 PHE 277 HB2 -0.06 0.20 0.10 -0.04 3.15 3.34 9gaaA1 PHE 277 HB3 -0.20 -0.08 -0.07 -0.04 3.06 2.67 9gaaA1 PHE 277 HD2 -0.03 0.05 -0.28 -0.04 7.28 6.97 9gaaA1 PHE 277 HE2 0.08 0.00 -0.27 -0.04 7.38 7.15 9gaaA1 PHE 277 HZ 0.25 0.01 -0.21 -0.04 7.32 7.33 9gaaA1 ALA 278 H 0.05 0.53 0.25 -0.55 8.40 8.68 9gaaA1 ALA 278 HA -0.20 0.32 1.00 -0.75 4.34 4.71 9gaaA1 ALA 278 HB3 -0.05 -0.02 -0.22 -0.04 1.41 1.07 9gaaA1 VAL 279 H -0.16 0.63 0.36 -0.55 8.24 8.52 9gaaA1 VAL 279 HA -0.09 0.21 0.99 -0.75 4.13 4.49 9gaaA1 VAL 279 HB -0.18 -0.01 0.06 -0.04 2.12 1.95 9gaaA1 VAL 279 HG13 -0.60 -0.00 -0.14 -0.04 0.97 0.19 9gaaA1 VAL 279 HG23 -0.04 0.01 -0.10 -0.04 0.95 0.79 9gaaA1 HIS 280 H -0.02 0.69 0.32 -0.55 8.41 8.86 9gaaA1 HIS 280 HA -0.32 0.36 1.03 -0.75 4.63 4.94 9gaaA1 HIS 280 HB2 -0.19 -0.08 -0.07 -0.04 3.26 2.89 9gaaA1 HIS 280 HB3 -0.17 -0.08 0.12 -0.04 3.20 3.03 9gaaA1 HIS 280 HD2 -0.19 -0.04 -0.28 -0.04 6.97 6.42 9gaaA1 HIS 280 HE1 -1.15 0.03 -0.05 -0.04 7.75 6.54 9gaaA1 ASP 281 H -0.21 0.44 0.10 -0.55 8.40 8.18 9gaaA1 ASP 281 HA 0.05 0.32 0.65 -0.75 4.63 4.90 9gaaA1 ASP 281 HB2 0.12 -0.01 0.22 -0.04 2.71 2.99 9gaaA1 ASP 281 HB3 0.05 0.05 0.06 -0.04 2.70 2.81 9gaaA1 GLN 282 H 0.15 0.22 0.14 -0.55 8.47 8.44 9gaaA1 GLN 282 HA 0.22 0.14 0.49 -0.75 4.36 4.46 9gaaA1 GLN 282 HB2 0.13 -0.00 0.12 -0.04 2.15 2.36 9gaaA1 GLN 282 HB3 0.15 0.02 0.14 -0.04 2.02 2.29 9gaaA1 GLN 282 HG2 0.22 0.02 0.06 -0.04 2.40 2.66 9gaaA1 GLN 282 HG3 0.54 -0.02 -0.06 -0.04 2.39 2.81 9gaaA1 GLN 282 HE21 0.17 -0.10 -0.25 -0.04 6.97 6.76 9gaaA1 GLN 282 HE22 0.33 -0.07 0.03 -0.04 7.69 7.94 9gaaA1 LYS 283 H -0.01 0.03 -0.23 -0.55 8.42 7.65 9gaaA1 LYS 283 HA -0.01 0.10 0.51 -0.75 4.32 4.17 9gaaA1 LYS 283 HB2 -0.01 -0.06 0.00 -0.04 1.87 1.75 9gaaA1 LYS 283 HB3 -0.05 0.04 -0.09 -0.04 1.79 1.64 9gaaA1 LYS 283 HG2 -0.00 0.02 0.05 -0.04 1.46 1.49 9gaaA1 LYS 283 HG3 0.02 -0.01 0.00 -0.04 1.46 1.43 9gaaA1 LYS 283 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 9gaaA1 LYS 283 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.59 9gaaA1 LYS 283 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 9gaaA1 LYS 283 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 9gaaA1 GLY 284 H -0.19 0.31 -0.44 -0.55 8.43 7.56 9gaaA1 GLY 284 HA2 -0.40 0.02 0.28 -0.51 4.01 3.40 9gaaA1 GLY 284 HA3 -0.24 0.21 0.78 -0.51 4.01 4.24 9gaaA1 ASN 285 H -0.47 0.16 0.20 -0.55 8.53 7.88 9gaaA1 ASN 285 HA -0.52 0.29 0.84 -0.75 4.76 4.61 9gaaA1 ASN 285 HB2 -1.03 -0.02 0.02 -0.04 2.88 1.80 9gaaA1 ASN 285 HB3 -0.33 -0.02 0.09 -0.04 2.79 2.49 9gaaA1 ASN 285 HD21 -0.01 0.30 0.10 -0.04 7.03 7.38 9gaaA1 ASN 285 HD22 -0.07 -0.04 -0.06 -0.04 7.74 7.53 9gaaA1 ARG 286 H -0.21 0.45 0.33 -0.55 8.46 8.48 9gaaA1 ARG 286 HA -0.14 0.08 0.69 -0.75 4.34 4.21 9gaaA1 ARG 286 HB2 -0.12 0.03 0.01 -0.04 1.90 1.78 9gaaA1 ARG 286 HB3 -0.13 0.12 -0.25 -0.04 1.80 1.50 9gaaA1 ARG 286 HG2 -0.15 -0.07 0.01 -0.04 1.67 1.42 9gaaA1 ARG 286 HG3 -0.10 -0.01 -0.21 -0.04 1.67 1.31 9gaaA1 ARG 286 HD2 -0.08 0.02 -0.20 -0.04 3.22 2.92 9gaaA1 ARG 286 HD3 -0.15 0.09 -0.38 -0.04 3.22 2.74 9gaaA1 LEU 287 H -0.14 0.17 0.15 -0.55 8.37 8.01 9gaaA1 LEU 287 HA -0.28 0.24 0.88 -0.75 4.35 4.43 9gaaA1 LEU 287 HB2 -0.13 -0.06 0.08 -0.04 1.64 1.49 9gaaA1 LEU 287 HB3 -0.14 0.02 0.11 -0.04 1.64 1.58 9gaaA1 LEU 287 HG -0.21 0.07 -0.10 -0.04 1.64 1.35 9gaaA1 LEU 287 HD13 -0.18 0.02 -0.38 -0.04 0.93 0.35 9gaaA1 LEU 287 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.70 9gaaA1 GLU 288 H -0.69 0.61 0.36 -0.55 8.60 8.34 9gaaA1 GLU 288 HA -0.21 0.17 0.77 -0.75 4.29 4.26 9gaaA1 GLU 288 HB2 -1.05 -0.00 -0.02 -0.04 2.09 0.98 9gaaA1 GLU 288 HB3 -0.15 -0.01 -0.01 -0.04 1.99 1.78 9gaaA1 GLU 288 HG2 -0.12 0.09 -0.17 -0.04 2.34 2.10 9gaaA1 GLU 288 HG3 -0.24 0.01 -0.37 -0.04 2.34 1.70 9gaaA1 THR 289 H -0.07 0.26 0.09 -0.55 8.28 8.02 9gaaA1 THR 289 HA -0.04 0.19 0.89 -0.75 4.39 4.68 9gaaA1 THR 289 HB 0.01 -0.02 0.15 -0.04 4.32 4.43 9gaaA1 THR 289 HG23 0.00 0.06 -0.01 -0.04 1.22 1.23 9gaaA1 PRO 290 HA 0.25 0.05 0.51 -0.51 4.44 4.73 9gaaA1 PRO 290 HB2 0.08 0.19 -0.22 -0.04 2.28 2.29 9gaaA1 PRO 290 HB3 0.24 -0.09 -0.19 -0.04 2.02 1.94 9gaaA1 PRO 290 HG2 0.15 0.04 -0.10 -0.04 2.03 2.08 9gaaA1 PRO 290 HG3 0.44 -0.03 -0.16 -0.04 2.03 2.23 9gaaA1 PRO 290 HD2 0.10 0.27 0.22 -0.04 3.68 4.22 9gaaA1 PRO 290 HD3 0.47 0.08 -0.04 -0.04 3.65 4.11 9gaaA1 GLY 291 H 0.14 0.18 0.15 -0.55 8.43 8.35 9gaaA1 GLY 291 HA2 0.02 0.14 0.60 -0.51 4.01 4.27 9gaaA1 GLY 291 HA3 0.03 0.02 0.36 -0.51 4.01 3.91 9gaaA1 PHE 292 H -0.57 0.26 0.16 -0.55 8.34 7.63 9gaaA1 PHE 292 HA -0.93 0.22 0.72 -0.75 4.62 3.88 9gaaA1 PHE 292 HB2 -0.16 0.01 -0.48 -0.04 3.15 2.49 9gaaA1 PHE 292 HB3 -0.24 0.08 -0.53 -0.04 3.06 2.33 9gaaA1 PHE 292 HD2 -0.08 0.12 -0.25 -0.04 7.28 7.03 9gaaA1 PHE 292 HE2 -0.02 0.07 -0.04 -0.04 7.38 7.36 9gaaA1 PHE 292 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 9gaaA1 ALA 293 H 0.08 0.39 0.26 -0.55 8.40 8.58 9gaaA1 ALA 293 HA 0.08 0.07 0.58 -0.75 4.34 4.32 9gaaA1 ALA 293 HB3 0.19 -0.00 0.14 -0.04 1.41 1.70 9gaaA1 LEU 294 H 0.18 0.68 0.13 -0.55 8.37 8.82 9gaaA1 LEU 294 HA 0.07 0.10 0.28 -0.75 4.35 4.05 9gaaA1 LEU 294 HB2 0.08 -0.01 0.01 -0.04 1.64 1.69 9gaaA1 LEU 294 HB3 0.13 -0.01 0.11 -0.04 1.64 1.82 9gaaA1 LEU 294 HG 0.07 -0.00 0.01 -0.04 1.64 1.68 9gaaA1 LEU 294 HD13 0.05 0.00 0.01 -0.04 0.93 0.94 9gaaA1 LEU 294 HD23 0.04 -0.02 -0.16 -0.04 0.89 0.70