============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 4 1.000 54.706 35.033 -7.665 -99.200 -91.000 HIS 9 0.900 55.440 44.158 -18.850 -99.200 -91.000 PHE 13 1.000 51.380 47.019 -18.942 -99.200 -91.000 PHE 19 1.000 47.320 24.225 -13.309 -99.200 -91.000 PHE 24 1.000 43.454 17.250 -6.314 -99.200 -91.000 TYR 26 0.840 38.689 17.294 -5.357 -99.200 -91.000 HIS 32 0.900 38.320 5.573 -11.059 -99.200 -91.000 PHE 40 1.000 46.091 25.131 -17.606 -99.200 -91.000 PHE 41 1.000 52.559 30.469 -21.096 -99.200 -91.000 HIS 53 0.900 29.118 17.609 -21.273 -99.200 -91.000 TYR 66 0.840 42.825 31.794 -3.442 -99.200 -91.000 PHE 68 1.000 40.804 27.252 -1.460 -99.200 -91.000 TYR 69 0.840 41.474 20.106 -2.135 -99.200 -91.000 TYR 85 0.840 57.867 31.978 -4.980 -99.200 -91.000 PHE 104 1.000 32.166 38.247 5.883 -99.200 -91.000 TYR 110 0.840 31.925 43.629 7.737 -99.200 -91.000 TYR 114 0.840 36.361 39.252 3.674 -99.200 -91.000 TYR 134 0.840 26.569 54.875 -7.578 -99.200 -91.000 PHE 136 1.000 20.581 45.462 -5.281 -99.200 -91.000 TRP 144 1.040 27.879 53.447 0.417 -99.200 -91.000 TRP6 144 1.020 28.570 51.846 -1.206 -99.200 -91.000 PHE 178 1.000 33.062 36.661 -13.288 -99.200 -91.000 TYR 191 0.840 24.490 45.299 -20.819 -99.200 -91.000 PHE 193 1.000 30.644 36.566 -17.423 -99.200 -91.000 HIS 211 0.900 29.572 26.415 -14.644 -99.200 -91.000 HIS 236 0.900 32.685 30.414 -30.669 -99.200 -91.000 TYR 246 0.840 33.627 25.729 -28.028 -99.200 -91.000 TRP 250 1.040 28.222 27.508 -30.591 -99.200 -91.000 TRP6 250 1.020 28.719 29.334 -29.188 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ghiA1 LEU 2 HA -0.07 -0.00 0.22 -0.75 4.35 3.75 2ghiA1 LEU 2 HB2 -0.00 -0.09 -0.03 -0.04 1.64 1.47 2ghiA1 LEU 2 HB3 -0.01 -0.01 -0.28 -0.04 1.64 1.30 2ghiA1 LEU 2 HG -0.02 -0.06 -0.02 -0.04 1.64 1.50 2ghiA1 LEU 2 HD13 0.00 0.01 -0.21 -0.04 0.93 0.69 2ghiA1 LEU 2 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.71 2ghiA1 GLU 3 H -0.15 0.50 0.26 -0.55 8.60 8.67 2ghiA1 GLU 3 HA 0.01 0.10 0.49 -0.75 4.29 4.13 2ghiA1 GLU 3 HB2 -0.39 0.12 0.04 -0.04 2.09 1.81 2ghiA1 GLU 3 HB3 0.10 0.03 -0.08 -0.04 1.99 2.00 2ghiA1 GLU 3 HG2 -0.03 -0.01 0.02 -0.04 2.34 2.28 2ghiA1 GLU 3 HG3 -0.11 0.01 0.00 -0.04 2.34 2.21 2ghiA1 SER 4 H 0.10 0.17 0.16 -0.55 8.46 8.35 2ghiA1 SER 4 HA 0.17 0.04 0.87 -0.75 4.49 4.81 2ghiA1 SER 4 HB2 0.05 -0.03 0.16 -0.04 3.95 4.09 2ghiA1 SER 4 HB3 0.05 0.15 -0.05 -0.04 3.93 4.04 2ghiA1 PHE 5 H 0.19 0.08 0.05 -0.55 8.34 8.11 2ghiA1 PHE 5 HA -0.60 0.00 0.32 -0.75 4.62 3.58 2ghiA1 PHE 5 HB2 -0.44 -0.04 -0.05 -0.04 3.15 2.59 2ghiA1 PHE 5 HB3 -0.21 0.17 -0.09 -0.04 3.06 2.89 2ghiA1 PHE 5 HD2 -0.75 -0.01 -0.22 -0.04 7.28 6.25 2ghiA1 PHE 5 HE2 -0.17 -0.01 -0.15 -0.04 7.38 7.00 2ghiA1 PHE 5 HZ -0.10 -0.05 -0.18 -0.04 7.32 6.95 2ghiA1 SER 6 H -0.94 0.15 0.16 -0.55 8.46 7.28 2ghiA1 SER 6 HA -0.11 0.19 0.57 -0.75 4.49 4.38 2ghiA1 SER 6 HB2 -0.17 -0.07 -0.07 -0.04 3.95 3.60 2ghiA1 SER 6 HB3 -0.09 0.03 0.08 -0.04 3.93 3.91 2ghiA1 LEU 7 H -0.01 0.21 0.08 -0.55 8.37 8.10 2ghiA1 LEU 7 HA 0.02 0.05 0.72 -0.75 4.35 4.37 2ghiA1 LEU 7 HB2 0.03 0.06 0.08 -0.04 1.64 1.76 2ghiA1 LEU 7 HB3 0.06 -0.05 -0.03 -0.04 1.64 1.58 2ghiA1 LEU 7 HG 0.25 -0.07 -0.11 -0.04 1.64 1.67 2ghiA1 LEU 7 HD13 0.05 0.04 -0.04 -0.04 0.93 0.94 2ghiA1 LEU 7 HD23 0.25 0.00 -0.10 -0.04 0.89 1.00 2ghiA1 THR 8 H 0.01 0.10 0.18 -0.55 8.28 8.01 2ghiA1 THR 8 HA -0.01 0.15 0.56 -0.75 4.39 4.34 2ghiA1 THR 8 HB 0.04 0.00 0.20 -0.04 4.32 4.52 2ghiA1 THR 8 HG23 0.02 0.05 0.14 -0.04 1.22 1.38 2ghiA1 SER 9 H 0.03 0.15 0.17 -0.55 8.46 8.26 2ghiA1 SER 9 HA -0.01 0.19 0.44 -0.75 4.49 4.35 2ghiA1 SER 9 HB2 0.05 -0.02 0.05 -0.04 3.95 3.99 2ghiA1 SER 9 HB3 0.00 0.08 0.08 -0.04 3.93 4.05 2ghiA1 HIS 10 H 0.16 0.02 -0.06 -0.55 8.41 7.99 2ghiA1 HIS 10 HA 0.11 0.14 0.50 -0.75 4.63 4.62 2ghiA1 HIS 10 HB2 0.09 -0.02 0.12 -0.04 3.26 3.40 2ghiA1 HIS 10 HB3 0.09 -0.04 0.06 -0.04 3.20 3.27 2ghiA1 HIS 10 HD2 0.21 -0.01 0.02 -0.04 6.97 7.14 2ghiA1 HIS 10 HE1 -0.00 0.04 -0.06 -0.04 7.75 7.68 2ghiA1 GLU 11 H 0.15 -0.06 -0.23 -0.55 8.60 7.91 2ghiA1 GLU 11 HA 0.12 0.28 0.48 -0.75 4.29 4.41 2ghiA1 GLU 11 HB2 0.07 -0.03 0.12 -0.04 2.09 2.21 2ghiA1 GLU 11 HB3 0.09 0.06 -0.07 -0.04 1.99 2.02 2ghiA1 GLU 11 HG2 0.14 0.15 0.15 -0.04 2.34 2.74 2ghiA1 GLU 11 HG3 0.14 -0.11 0.11 -0.04 2.34 2.43 2ghiA1 LYS 12 H 0.00 0.52 -0.23 -0.55 8.42 8.15 2ghiA1 LYS 12 HA -0.03 0.06 0.41 -0.75 4.32 4.00 2ghiA1 LYS 12 HB2 -0.06 0.03 0.12 -0.04 1.87 1.92 2ghiA1 LYS 12 HB3 -0.07 0.02 -0.02 -0.04 1.79 1.69 2ghiA1 LYS 12 HG2 -0.02 0.02 0.03 -0.04 1.46 1.45 2ghiA1 LYS 12 HG3 -0.01 -0.03 -0.04 -0.04 1.46 1.34 2ghiA1 LYS 12 HD2 -0.02 -0.10 -0.12 -0.04 1.69 1.41 2ghiA1 LYS 12 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.58 2ghiA1 LYS 12 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 2ghiA1 LYS 12 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.92 2ghiA1 LYS 13 H -0.20 0.23 -0.30 -0.55 8.42 7.59 2ghiA1 LYS 13 HA -0.36 0.07 0.53 -0.75 4.32 3.79 2ghiA1 LYS 13 HB2 -0.59 0.02 0.26 -0.04 1.87 1.52 2ghiA1 LYS 13 HB3 -1.79 -0.05 0.04 -0.04 1.79 -0.05 2ghiA1 LYS 13 HG2 -0.29 0.02 0.02 -0.04 1.46 1.17 2ghiA1 LYS 13 HG3 -0.26 -0.07 0.03 -0.04 1.46 1.12 2ghiA1 LYS 13 HD2 -0.50 -0.05 0.01 -0.04 1.69 1.12 2ghiA1 LYS 13 HD3 -0.47 0.05 0.04 -0.04 1.68 1.26 2ghiA1 LYS 13 HE2 -0.11 -0.04 -0.00 -0.04 2.99 2.80 2ghiA1 LYS 13 HE3 -0.08 -0.05 0.00 -0.04 2.99 2.82 2ghiA1 PHE 14 H -0.16 0.34 0.04 -0.55 8.34 8.01 2ghiA1 PHE 14 HA -0.07 0.23 0.90 -0.75 4.62 4.93 2ghiA1 PHE 14 HB2 -0.21 -0.03 -0.02 -0.04 3.15 2.84 2ghiA1 PHE 14 HB3 -0.07 -0.05 0.03 -0.04 3.06 2.92 2ghiA1 PHE 14 HD2 -0.64 0.03 0.01 -0.04 7.28 6.64 2ghiA1 PHE 14 HE2 -0.13 -0.05 -0.01 -0.04 7.38 7.15 2ghiA1 PHE 14 HZ -0.05 -0.05 -0.01 -0.04 7.32 7.17 2ghiA1 GLY 15 H 0.05 0.40 0.25 -0.55 8.43 8.58 2ghiA1 GLY 15 HA2 0.03 0.16 0.39 -0.51 4.01 4.08 2ghiA1 GLY 15 HA3 0.05 0.04 0.74 -0.51 4.01 4.34 2ghiA1 VAL 16 H 0.03 0.33 0.25 -0.55 8.24 8.30 2ghiA1 VAL 16 HA 0.08 0.12 1.04 -0.75 4.13 4.62 2ghiA1 VAL 16 HB 0.03 0.03 -0.09 -0.04 2.12 2.05 2ghiA1 VAL 16 HG13 0.12 -0.00 -0.05 -0.04 0.97 1.00 2ghiA1 VAL 16 HG23 -0.01 0.03 -0.03 -0.04 0.95 0.90 2ghiA1 ASN 17 H 0.05 0.04 0.23 -0.55 8.53 8.31 2ghiA1 ASN 17 HA -0.13 0.39 0.68 -0.75 4.76 4.96 2ghiA1 ASN 17 HB2 -0.51 0.13 0.06 -0.04 2.88 2.52 2ghiA1 ASN 17 HB3 -0.01 -0.19 0.15 -0.04 2.79 2.70 2ghiA1 ASN 17 HD21 0.21 0.02 -0.04 -0.04 7.03 7.18 2ghiA1 ASN 17 HD22 0.23 0.02 0.03 -0.04 7.74 7.98 2ghiA1 ILE 18 H -0.35 0.54 0.30 -0.55 8.25 8.19 2ghiA1 ILE 18 HA -0.01 0.28 1.00 -0.75 4.18 4.69 2ghiA1 ILE 18 HB 0.02 -0.08 0.07 -0.04 1.89 1.85 2ghiA1 ILE 18 HG12 0.01 0.04 -0.08 -0.04 1.49 1.41 2ghiA1 ILE 18 HG13 -0.04 -0.00 -0.55 -0.04 1.21 0.58 2ghiA1 ILE 18 HG23 0.20 -0.01 -0.16 -0.04 0.93 0.91 2ghiA1 ILE 18 HD13 0.01 0.00 -0.10 -0.04 0.88 0.75 2ghiA1 GLU 19 H 0.05 0.74 0.31 -0.55 8.60 9.15 2ghiA1 GLU 19 HA 0.00 0.23 0.90 -0.75 4.29 4.67 2ghiA1 GLU 19 HB2 0.38 -0.05 -0.05 -0.04 2.09 2.33 2ghiA1 GLU 19 HB3 0.12 -0.08 0.02 -0.04 1.99 2.01 2ghiA1 GLU 19 HG2 0.04 -0.06 -0.50 -0.04 2.34 1.79 2ghiA1 GLU 19 HG3 0.13 0.22 0.05 -0.04 2.34 2.70 2ghiA1 PHE 20 H -0.43 0.46 0.24 -0.55 8.34 8.06 2ghiA1 PHE 20 HA -0.22 0.31 1.00 -0.75 4.62 4.96 2ghiA1 PHE 20 HB2 -1.26 -0.10 0.02 -0.04 3.15 1.77 2ghiA1 PHE 20 HB3 -0.29 0.10 -0.09 -0.04 3.06 2.73 2ghiA1 PHE 20 HD2 -0.18 -0.08 -0.42 -0.04 7.28 6.56 2ghiA1 PHE 20 HE2 0.05 -0.01 -0.13 -0.04 7.38 7.24 2ghiA1 PHE 20 HZ 0.06 0.08 -0.06 -0.04 7.32 7.37 2ghiA1 SER 21 H -0.08 0.74 0.27 -0.55 8.46 8.85 2ghiA1 SER 21 HA 0.01 0.15 1.09 -0.75 4.49 4.98 2ghiA1 SER 21 HB2 -0.02 -0.07 0.10 -0.04 3.95 3.93 2ghiA1 SER 21 HB3 0.00 0.01 -0.00 -0.04 3.93 3.90 2ghiA1 ASP 22 H 0.03 0.14 -0.00 -0.55 8.40 8.01 2ghiA1 ASP 22 HA 0.04 -0.02 0.10 -0.75 4.63 4.00 2ghiA1 ASP 22 HB2 0.02 -0.03 -0.03 -0.04 2.71 2.63 2ghiA1 ASP 22 HB3 0.02 0.01 0.20 -0.04 2.70 2.89 2ghiA1 VAL 23 H 0.07 0.45 -0.17 -0.55 8.24 8.04 2ghiA1 VAL 23 HA 0.01 0.37 0.69 -0.75 4.13 4.45 2ghiA1 VAL 23 HB 0.21 -0.03 0.01 -0.04 2.12 2.27 2ghiA1 VAL 23 HG13 0.10 -0.02 -0.29 -0.04 0.97 0.72 2ghiA1 VAL 23 HG23 -0.28 -0.02 -0.21 -0.04 0.95 0.39 2ghiA1 ASN 24 H 0.06 0.77 0.33 -0.55 8.53 9.14 2ghiA1 ASN 24 HA 0.10 0.13 0.65 -0.75 4.76 4.88 2ghiA1 ASN 24 HB2 0.05 0.02 0.09 -0.04 2.88 2.99 2ghiA1 ASN 24 HB3 0.05 0.05 0.02 -0.04 2.79 2.87 2ghiA1 ASN 24 HD21 0.03 -0.01 -0.12 -0.04 7.03 6.89 2ghiA1 ASN 24 HD22 0.03 0.09 -0.13 -0.04 7.74 7.68 2ghiA1 PHE 25 H 0.14 0.44 0.27 -0.55 8.34 8.64 2ghiA1 PHE 25 HA -0.04 0.18 0.81 -0.75 4.62 4.82 2ghiA1 PHE 25 HB2 -0.04 0.06 -0.22 -0.04 3.15 2.91 2ghiA1 PHE 25 HB3 -0.06 -0.10 -0.09 -0.04 3.06 2.77 2ghiA1 PHE 25 HD2 -0.22 0.01 -0.13 -0.04 7.28 6.90 2ghiA1 PHE 25 HE2 -1.13 -0.02 -0.12 -0.04 7.38 6.07 2ghiA1 PHE 25 HZ -1.15 -0.05 -0.12 -0.04 7.32 5.96 2ghiA1 SER 26 H -0.69 0.38 0.21 -0.55 8.46 7.82 2ghiA1 SER 26 HA -0.47 -0.14 0.65 -0.75 4.49 3.77 2ghiA1 SER 26 HB2 -0.26 0.03 0.02 -0.04 3.95 3.70 2ghiA1 SER 26 HB3 -0.18 0.29 0.20 -0.04 3.93 4.21 2ghiA1 TYR 27 H -0.28 0.05 0.13 -0.55 8.29 7.64 2ghiA1 TYR 27 HA -0.38 0.16 0.52 -0.75 4.56 4.10 2ghiA1 TYR 27 HB2 -0.12 -0.04 0.12 -0.04 3.06 2.98 2ghiA1 TYR 27 HB3 -0.07 0.00 0.06 -0.04 2.98 2.92 2ghiA1 TYR 27 HD2 -0.21 0.04 0.02 -0.04 7.15 6.96 2ghiA1 TYR 27 HE2 -0.11 0.01 -0.06 -0.04 6.85 6.65 2ghiA1 PRO 28 HA 0.02 0.15 0.32 -0.51 4.44 4.42 2ghiA1 PRO 28 HB2 0.12 -0.02 0.05 -0.04 2.28 2.38 2ghiA1 PRO 28 HB3 0.10 0.07 0.08 -0.04 2.02 2.22 2ghiA1 PRO 28 HG2 0.30 0.06 0.10 -0.04 2.03 2.45 2ghiA1 PRO 28 HG3 0.23 0.09 0.12 -0.04 2.03 2.43 2ghiA1 PRO 28 HD2 0.31 0.05 0.19 -0.04 3.68 4.18 2ghiA1 PRO 28 HD3 0.21 0.15 0.25 -0.04 3.65 4.21 2ghiA1 LYS 29 H 0.07 0.03 -0.28 -0.55 8.42 7.68 2ghiA1 LYS 29 HA 0.02 0.19 0.52 -0.75 4.32 4.30 2ghiA1 LYS 29 HB2 0.02 -0.04 -0.05 -0.04 1.87 1.77 2ghiA1 LYS 29 HB3 0.02 0.01 0.08 -0.04 1.79 1.86 2ghiA1 LYS 29 HG2 0.06 -0.05 -0.05 -0.04 1.46 1.37 2ghiA1 LYS 29 HG3 0.03 0.01 -0.01 -0.04 1.46 1.44 2ghiA1 LYS 29 HD2 0.02 0.05 -0.03 -0.04 1.69 1.70 2ghiA1 LYS 29 HD3 0.03 0.02 -0.05 -0.04 1.68 1.64 2ghiA1 LYS 29 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 2ghiA1 LYS 29 HE3 0.01 -0.02 0.01 -0.04 2.99 2.96 2ghiA1 GLN 30 H 0.02 0.26 -0.42 -0.55 8.47 7.79 2ghiA1 GLN 30 HA 0.02 0.01 0.58 -0.75 4.36 4.22 2ghiA1 GLN 30 HB2 0.08 -0.10 0.09 -0.04 2.15 2.17 2ghiA1 GLN 30 HB3 -0.02 0.11 0.25 -0.04 2.02 2.33 2ghiA1 GLN 30 HG2 0.04 0.08 0.04 -0.04 2.40 2.52 2ghiA1 GLN 30 HG3 0.08 -0.03 0.01 -0.04 2.39 2.41 2ghiA1 GLN 30 HE21 0.10 0.00 -0.45 -0.04 6.97 6.58 2ghiA1 GLN 30 HE22 0.11 0.01 -0.25 -0.04 7.69 7.52 2ghiA1 THR 31 H -0.01 0.25 0.09 -0.55 8.28 8.06 2ghiA1 THR 31 HA -0.04 0.21 0.23 -0.75 4.39 4.04 2ghiA1 THR 31 HB -0.03 0.00 0.09 -0.04 4.32 4.34 2ghiA1 THR 31 HG23 -0.01 0.06 -0.13 -0.04 1.22 1.10 2ghiA1 ASN 32 H -0.07 -0.05 -0.15 -0.55 8.53 7.72 2ghiA1 ASN 32 HA -0.19 0.28 1.03 -0.75 4.76 5.13 2ghiA1 ASN 32 HB2 -0.25 -0.05 0.03 -0.04 2.88 2.58 2ghiA1 ASN 32 HB3 -0.56 0.02 0.00 -0.04 2.79 2.21 2ghiA1 ASN 32 HD21 -0.03 0.04 -0.06 -0.04 7.03 6.94 2ghiA1 ASN 32 HD22 -0.02 -0.03 -0.00 -0.04 7.74 7.64 2ghiA1 HIS 33 H -0.04 0.08 -0.02 -0.55 8.41 7.88 2ghiA1 HIS 33 HA -0.00 0.18 0.80 -0.75 4.63 4.85 2ghiA1 HIS 33 HB2 0.01 -0.06 -0.07 -0.04 3.26 3.10 2ghiA1 HIS 33 HB3 0.01 0.11 0.03 -0.04 3.20 3.30 2ghiA1 HIS 33 HD2 0.01 -0.05 -0.08 -0.04 6.97 6.80 2ghiA1 HIS 33 HE1 0.01 0.01 -0.05 -0.04 7.75 7.67 2ghiA1 ARG 34 H 0.09 0.14 0.10 -0.55 8.46 8.24 2ghiA1 ARG 34 HA -0.02 0.17 1.20 -0.75 4.34 4.94 2ghiA1 ARG 34 HB2 0.03 0.18 0.28 -0.04 1.90 2.35 2ghiA1 ARG 34 HB3 -0.02 -0.05 -0.07 -0.04 1.80 1.62 2ghiA1 ARG 34 HG2 0.05 -0.09 0.09 -0.04 1.67 1.68 2ghiA1 ARG 34 HG3 0.05 0.11 -0.10 -0.04 1.67 1.69 2ghiA1 ARG 34 HD2 0.04 -0.03 0.07 -0.04 3.22 3.25 2ghiA1 ARG 34 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.14 2ghiA1 THR 35 H -0.02 0.30 0.39 -0.55 8.28 8.41 2ghiA1 THR 35 HA 0.11 0.14 0.70 -0.75 4.39 4.58 2ghiA1 THR 35 HB 0.14 0.03 -0.00 -0.04 4.32 4.45 2ghiA1 THR 35 HG23 0.22 -0.01 -0.07 -0.04 1.22 1.31 2ghiA1 LEU 36 H 0.10 0.45 0.20 -0.55 8.37 8.58 2ghiA1 LEU 36 HA 0.11 0.28 0.89 -0.75 4.35 4.87 2ghiA1 LEU 36 HB2 0.19 -0.13 -0.01 -0.04 1.64 1.65 2ghiA1 LEU 36 HB3 0.16 0.05 -0.05 -0.04 1.64 1.76 2ghiA1 LEU 36 HG 0.16 -0.12 -0.47 -0.04 1.64 1.17 2ghiA1 LEU 36 HD13 0.16 -0.02 -0.28 -0.04 0.93 0.75 2ghiA1 LEU 36 HD23 0.11 0.09 0.02 -0.04 0.89 1.07 2ghiA1 LYS 37 H 0.10 0.54 0.13 -0.55 8.42 8.63 2ghiA1 LYS 37 HA 0.07 0.06 0.90 -0.75 4.32 4.59 2ghiA1 LYS 37 HB2 0.06 0.04 -0.13 -0.04 1.87 1.80 2ghiA1 LYS 37 HB3 0.05 0.00 -0.06 -0.04 1.79 1.74 2ghiA1 LYS 37 HG2 0.06 0.00 -0.22 -0.04 1.46 1.26 2ghiA1 LYS 37 HG3 0.07 -0.12 -0.64 -0.04 1.46 0.74 2ghiA1 LYS 37 HD2 0.05 0.08 -0.07 -0.04 1.69 1.71 2ghiA1 LYS 37 HD3 0.05 -0.05 -0.06 -0.04 1.68 1.58 2ghiA1 LYS 37 HE2 0.07 -0.15 -0.01 -0.04 2.99 2.86 2ghiA1 LYS 37 HE3 0.06 0.11 -0.16 -0.04 2.99 2.95 2ghiA1 SER 38 H 0.07 0.20 0.04 -0.55 8.46 8.22 2ghiA1 SER 38 HA 0.06 -0.02 0.17 -0.75 4.49 3.94 2ghiA1 SER 38 HB2 0.05 0.16 -0.46 -0.04 3.95 3.65 2ghiA1 SER 38 HB3 0.05 -0.02 0.20 -0.04 3.93 4.12 2ghiA1 ILE 39 H 0.12 0.61 -0.00 -0.55 8.25 8.42 2ghiA1 ILE 39 HA 0.14 0.12 0.51 -0.75 4.18 4.20 2ghiA1 ILE 39 HB 0.26 -0.06 0.03 -0.04 1.89 2.08 2ghiA1 ILE 39 HG12 0.15 -0.03 -0.18 -0.04 1.49 1.38 2ghiA1 ILE 39 HG13 0.20 -0.05 -0.10 -0.04 1.21 1.22 2ghiA1 ILE 39 HG23 0.31 -0.01 -0.26 -0.04 0.93 0.93 2ghiA1 ILE 39 HD13 0.12 0.09 -0.02 -0.04 0.88 1.02 2ghiA1 ASN 40 H 0.13 0.33 0.26 -0.55 8.53 8.70 2ghiA1 ASN 40 HA 0.02 0.39 0.86 -0.75 4.76 5.27 2ghiA1 ASN 40 HB2 0.07 0.03 0.17 -0.04 2.88 3.11 2ghiA1 ASN 40 HB3 0.06 0.02 0.05 -0.04 2.79 2.88 2ghiA1 ASN 40 HD21 0.04 -0.06 -0.11 -0.04 7.03 6.86 2ghiA1 ASN 40 HD22 0.06 0.15 0.01 -0.04 7.74 7.91 2ghiA1 PHE 41 H -0.16 0.54 0.32 -0.55 8.34 8.49 2ghiA1 PHE 41 HA 0.07 0.09 0.37 -0.75 4.62 4.40 2ghiA1 PHE 41 HB2 -0.01 0.02 0.03 -0.04 3.15 3.16 2ghiA1 PHE 41 HB3 -0.02 0.11 0.04 -0.04 3.06 3.15 2ghiA1 PHE 41 HD2 -0.09 0.03 -0.43 -0.04 7.28 6.75 2ghiA1 PHE 41 HE2 -0.45 0.01 -0.22 -0.04 7.38 6.68 2ghiA1 PHE 41 HZ -1.48 0.03 -0.19 -0.04 7.32 5.63 2ghiA1 PHE 42 H 0.34 0.28 0.13 -0.55 8.34 8.54 2ghiA1 PHE 42 HA 0.08 0.22 1.06 -0.75 4.62 5.22 2ghiA1 PHE 42 HB2 0.04 0.00 -0.09 -0.04 3.15 3.06 2ghiA1 PHE 42 HB3 0.06 -0.02 0.07 -0.04 3.06 3.13 2ghiA1 PHE 42 HD2 0.04 -0.01 -0.15 -0.04 7.28 7.12 2ghiA1 PHE 42 HE2 0.04 -0.04 -0.15 -0.04 7.38 7.19 2ghiA1 PHE 42 HZ 0.04 -0.04 -0.09 -0.04 7.32 7.18 2ghiA1 ILE 43 H -0.34 1.06 0.34 -0.55 8.25 8.76 2ghiA1 ILE 43 HA -0.08 0.27 1.08 -0.75 4.18 4.70 2ghiA1 ILE 43 HB -0.10 -0.08 0.14 -0.04 1.89 1.81 2ghiA1 ILE 43 HG12 -0.06 0.02 -0.13 -0.04 1.49 1.28 2ghiA1 ILE 43 HG13 0.13 -0.11 -0.38 -0.04 1.21 0.81 2ghiA1 ILE 43 HG23 -0.06 0.05 -0.25 -0.04 0.93 0.62 2ghiA1 ILE 43 HD13 0.00 -0.01 -0.15 -0.04 0.88 0.68 2ghiA1 PRO 44 HA -0.04 -0.06 0.34 -0.51 4.44 4.17 2ghiA1 PRO 44 HB2 0.06 0.10 -0.08 -0.04 2.28 2.32 2ghiA1 PRO 44 HB3 0.17 0.01 0.03 -0.04 2.02 2.20 2ghiA1 PRO 44 HG2 0.11 0.05 0.03 -0.04 2.03 2.18 2ghiA1 PRO 44 HG3 0.33 0.00 0.01 -0.04 2.03 2.33 2ghiA1 PRO 44 HD2 0.02 0.09 0.11 -0.04 3.68 3.86 2ghiA1 PRO 44 HD3 0.12 0.27 0.08 -0.04 3.65 4.08 2ghiA1 SER 45 H 0.05 -0.00 0.07 -0.55 8.46 8.03 2ghiA1 SER 45 HA -0.00 0.15 0.03 -0.75 4.49 3.91 2ghiA1 SER 45 HB2 0.08 0.20 -0.59 -0.04 3.95 3.60 2ghiA1 SER 45 HB3 0.07 -0.23 -0.12 -0.04 3.93 3.61 2ghiA1 GLY 46 H 0.02 0.08 0.02 -0.55 8.43 8.01 2ghiA1 GLY 46 HA2 0.04 0.21 0.06 -0.51 4.01 3.81 2ghiA1 GLY 46 HA3 0.05 0.07 0.41 -0.51 4.01 4.03 2ghiA1 THR 47 H 0.00 0.16 -0.12 -0.55 8.28 7.78 2ghiA1 THR 47 HA 0.00 0.16 0.88 -0.75 4.39 4.68 2ghiA1 THR 47 HB -0.00 -0.14 0.15 -0.04 4.32 4.28 2ghiA1 THR 47 HG23 0.02 0.02 -0.22 -0.04 1.22 1.00 2ghiA1 THR 48 H -0.01 0.05 0.26 -0.55 8.28 8.03 2ghiA1 THR 48 HA -0.01 0.46 1.16 -0.75 4.39 5.25 2ghiA1 THR 48 HB -0.00 0.12 0.11 -0.04 4.32 4.51 2ghiA1 THR 48 HG23 -0.01 -0.03 0.07 -0.04 1.22 1.21 2ghiA1 CYS 49 H -0.03 0.70 0.42 -0.55 8.50 9.05 2ghiA1 CYS 49 HA -0.06 0.27 0.99 -0.75 4.58 5.03 2ghiA1 CYS 49 HB2 -0.07 0.03 -0.11 -0.04 2.97 2.78 2ghiA1 CYS 49 HB3 -0.09 -0.01 0.07 -0.04 2.97 2.89 2ghiA1 ALA 50 H -0.06 0.62 0.41 -0.55 8.40 8.82 2ghiA1 ALA 50 HA -0.05 0.25 1.08 -0.75 4.34 4.87 2ghiA1 ALA 50 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 2ghiA1 LEU 51 H -0.08 0.75 0.43 -0.55 8.37 8.92 2ghiA1 LEU 51 HA -0.13 0.23 1.01 -0.75 4.35 4.71 2ghiA1 LEU 51 HB2 -0.10 -0.08 0.20 -0.04 1.64 1.62 2ghiA1 LEU 51 HB3 -0.12 -0.03 0.05 -0.04 1.64 1.50 2ghiA1 LEU 51 HG -0.16 0.04 -0.16 -0.04 1.64 1.31 2ghiA1 LEU 51 HD13 -0.14 -0.01 -0.06 -0.04 0.93 0.67 2ghiA1 LEU 51 HD23 -0.40 0.01 -0.13 -0.04 0.89 0.32 2ghiA1 VAL 52 H -0.06 0.67 0.44 -0.55 8.24 8.75 2ghiA1 VAL 52 HA -0.06 0.28 0.83 -0.75 4.13 4.42 2ghiA1 VAL 52 HB 0.04 -0.05 0.01 -0.04 2.12 2.08 2ghiA1 VAL 52 HG13 0.04 -0.00 -0.33 -0.04 0.97 0.64 2ghiA1 VAL 52 HG23 0.13 0.01 -0.20 -0.04 0.95 0.84 2ghiA1 GLY 53 H -0.06 0.23 0.17 -0.55 8.43 8.23 2ghiA1 GLY 53 HA2 -0.15 0.01 0.41 -0.51 4.01 3.77 2ghiA1 GLY 53 HA3 -0.04 0.18 0.85 -0.51 4.01 4.48 2ghiA1 HIS 54 H -0.17 0.14 0.20 -0.55 8.41 8.04 2ghiA1 HIS 54 HA 0.03 0.06 0.50 -0.75 4.63 4.46 2ghiA1 HIS 54 HB2 0.02 -0.02 0.15 -0.04 3.26 3.37 2ghiA1 HIS 54 HB3 0.02 0.09 0.17 -0.04 3.20 3.43 2ghiA1 HIS 54 HD2 0.02 0.01 0.08 -0.04 6.97 7.03 2ghiA1 HIS 54 HE1 -0.00 0.02 0.01 -0.04 7.75 7.74 2ghiA1 THR 55 H 0.13 0.12 0.21 -0.55 8.28 8.19 2ghiA1 THR 55 HA 0.09 -0.01 0.54 -0.75 4.39 4.26 2ghiA1 THR 55 HB 0.04 0.04 0.03 -0.04 4.32 4.40 2ghiA1 THR 55 HG23 0.04 0.00 0.05 -0.04 1.22 1.27 2ghiA1 GLY 56 H 0.07 0.06 0.13 -0.55 8.43 8.15 2ghiA1 GLY 56 HA2 0.06 0.03 0.32 -0.51 4.01 3.91 2ghiA1 GLY 56 HA3 0.05 0.23 0.60 -0.51 4.01 4.39 2ghiA1 SER 57 H 0.08 0.53 -0.30 -0.55 8.46 8.22 2ghiA1 SER 57 HA 0.06 -0.07 0.13 -0.75 4.49 3.85 2ghiA1 SER 57 HB2 0.03 -0.05 -0.27 -0.04 3.95 3.62 2ghiA1 SER 57 HB3 0.05 0.13 0.00 -0.04 3.93 4.07 2ghiA1 GLY 58 H 0.08 -0.07 -0.33 -0.55 8.43 7.57 2ghiA1 GLY 58 HA2 0.12 -0.01 0.23 -0.51 4.01 3.84 2ghiA1 GLY 58 HA3 0.09 0.43 0.80 -0.51 4.01 4.82 2ghiA1 LYS 59 H 0.05 0.09 -0.14 -0.55 8.42 7.86 2ghiA1 LYS 59 HA -0.02 0.14 0.27 -0.75 4.32 3.96 2ghiA1 LYS 59 HB2 0.03 -0.13 -0.00 -0.04 1.87 1.73 2ghiA1 LYS 59 HB3 -0.02 0.08 -0.17 -0.04 1.79 1.64 2ghiA1 LYS 59 HG2 -0.04 0.05 -0.27 -0.04 1.46 1.15 2ghiA1 LYS 59 HG3 0.00 -0.07 -0.19 -0.04 1.46 1.16 2ghiA1 LYS 59 HD2 -0.12 0.28 -0.20 -0.04 1.69 1.61 2ghiA1 LYS 59 HD3 -0.06 -0.07 -0.31 -0.04 1.68 1.20 2ghiA1 LYS 59 HE2 -0.02 -0.12 -0.12 -0.04 2.99 2.69 2ghiA1 LYS 59 HE3 -0.22 0.11 -0.11 -0.04 2.99 2.74 2ghiA1 SER 60 H 0.09 0.04 -0.20 -0.55 8.46 7.84 2ghiA1 SER 60 HA 0.08 0.17 0.53 -0.75 4.49 4.52 2ghiA1 SER 60 HB2 0.13 0.03 -0.06 -0.04 3.95 4.01 2ghiA1 SER 60 HB3 0.12 0.07 0.04 -0.04 3.93 4.11 2ghiA1 THR 61 H 0.13 0.07 -0.39 -0.55 8.28 7.54 2ghiA1 THR 61 HA 0.14 0.09 0.42 -0.75 4.39 4.28 2ghiA1 THR 61 HB 0.11 0.18 -0.06 -0.04 4.32 4.52 2ghiA1 THR 61 HG23 -0.16 0.00 -0.17 -0.04 1.22 0.85 2ghiA1 ILE 62 H 0.07 0.35 -0.35 -0.55 8.25 7.76 2ghiA1 ILE 62 HA 0.20 0.04 0.32 -0.75 4.18 3.98 2ghiA1 ILE 62 HB -0.03 0.17 0.04 -0.04 1.89 2.02 2ghiA1 ILE 62 HG12 0.03 -0.02 -0.10 -0.04 1.49 1.36 2ghiA1 ILE 62 HG13 0.07 0.04 -0.09 -0.04 1.21 1.19 2ghiA1 ILE 62 HG23 -0.25 0.00 -0.24 -0.04 0.93 0.40 2ghiA1 ILE 62 HD13 -0.12 -0.01 -0.14 -0.04 0.88 0.57 2ghiA1 ALA 63 H 0.07 0.22 -0.34 -0.55 8.40 7.80 2ghiA1 ALA 63 HA 0.09 0.08 0.38 -0.75 4.34 4.13 2ghiA1 ALA 63 HB3 0.07 0.06 -0.01 -0.04 1.41 1.50 2ghiA1 LYS 64 H 0.16 0.34 -0.21 -0.55 8.42 8.16 2ghiA1 LYS 64 HA 0.29 0.08 0.47 -0.75 4.32 4.41 2ghiA1 LYS 64 HB2 0.20 0.09 0.02 -0.04 1.87 2.13 2ghiA1 LYS 64 HB3 0.52 -0.03 -0.07 -0.04 1.79 2.17 2ghiA1 LYS 64 HG2 0.44 0.01 -0.03 -0.04 1.46 1.85 2ghiA1 LYS 64 HG3 0.25 0.22 0.03 -0.04 1.46 1.92 2ghiA1 LYS 64 HD2 0.41 -0.04 -0.10 -0.04 1.69 1.91 2ghiA1 LYS 64 HD3 0.48 0.03 -0.07 -0.04 1.68 2.07 2ghiA1 LYS 64 HE2 0.20 0.02 -0.09 -0.04 2.99 3.07 2ghiA1 LYS 64 HE3 0.22 -0.05 -0.27 -0.04 2.99 2.85 2ghiA1 LEU 65 H 0.11 0.38 -0.40 -0.55 8.37 7.91 2ghiA1 LEU 65 HA -0.01 0.13 0.54 -0.75 4.35 4.26 2ghiA1 LEU 65 HB2 0.21 0.16 0.06 -0.04 1.64 2.03 2ghiA1 LEU 65 HB3 -0.06 -0.03 -0.10 -0.04 1.64 1.40 2ghiA1 LEU 65 HG -0.24 0.14 -0.12 -0.04 1.64 1.37 2ghiA1 LEU 65 HD13 -0.08 -0.03 -0.22 -0.04 0.93 0.55 2ghiA1 LEU 65 HD23 -0.54 -0.01 -0.31 -0.04 0.89 -0.01 2ghiA1 LEU 66 H 0.23 0.42 -0.09 -0.55 8.37 8.38 2ghiA1 LEU 66 HA 0.07 0.00 0.37 -0.75 4.35 4.05 2ghiA1 LEU 66 HB2 0.27 -0.00 0.07 -0.04 1.64 1.93 2ghiA1 LEU 66 HB3 0.13 0.10 0.08 -0.04 1.64 1.91 2ghiA1 LEU 66 HG 0.05 0.06 -0.13 -0.04 1.64 1.58 2ghiA1 LEU 66 HD13 0.13 -0.01 -0.06 -0.04 0.93 0.95 2ghiA1 LEU 66 HD23 0.10 -0.01 -0.11 -0.04 0.89 0.83 2ghiA1 TYR 67 H 0.10 0.45 -0.31 -0.55 8.29 7.98 2ghiA1 TYR 67 HA -0.19 0.13 0.24 -0.75 4.56 3.98 2ghiA1 TYR 67 HB2 -0.21 0.06 0.03 -0.04 3.06 2.90 2ghiA1 TYR 67 HB3 -0.74 -0.08 0.01 -0.04 2.98 2.13 2ghiA1 TYR 67 HD2 -0.75 -0.03 -0.08 -0.04 7.15 6.24 2ghiA1 TYR 67 HE2 -0.09 0.15 -0.01 -0.04 6.85 6.86 2ghiA1 ARG 68 H -0.06 0.38 -0.88 -0.55 8.46 7.34 2ghiA1 ARG 68 HA -0.05 0.12 0.32 -0.75 4.34 3.97 2ghiA1 ARG 68 HB2 -0.21 0.15 -0.05 -0.04 1.90 1.75 2ghiA1 ARG 68 HB3 -0.08 -0.10 0.17 -0.04 1.80 1.75 2ghiA1 ARG 68 HG2 -0.15 0.18 -0.19 -0.04 1.67 1.47 2ghiA1 ARG 68 HG3 -0.14 -0.08 -0.05 -0.04 1.67 1.35 2ghiA1 ARG 68 HD2 -0.07 0.08 0.04 -0.04 3.22 3.24 2ghiA1 ARG 68 HD3 -0.07 -0.07 -0.01 -0.04 3.22 3.03 2ghiA1 PHE 69 H -0.00 0.42 -0.23 -0.55 8.34 7.97 2ghiA1 PHE 69 HA -0.06 0.09 0.53 -0.75 4.62 4.42 2ghiA1 PHE 69 HB2 0.12 0.00 0.08 -0.04 3.15 3.31 2ghiA1 PHE 69 HB3 -0.23 -0.09 -0.03 -0.04 3.06 2.67 2ghiA1 PHE 69 HD2 0.07 -0.03 0.01 -0.04 7.28 7.29 2ghiA1 PHE 69 HE2 0.07 -0.03 -0.03 -0.04 7.38 7.35 2ghiA1 PHE 69 HZ 0.10 0.00 -0.02 -0.04 7.32 7.36 2ghiA1 TYR 70 H 0.17 0.28 -0.19 -0.55 8.29 8.00 2ghiA1 TYR 70 HA 0.12 0.12 0.61 -0.75 4.56 4.66 2ghiA1 TYR 70 HB2 -0.25 -0.06 -0.21 -0.04 3.06 2.49 2ghiA1 TYR 70 HB3 0.07 0.07 -0.08 -0.04 2.98 3.00 2ghiA1 TYR 70 HD2 0.20 -0.00 -0.11 -0.04 7.15 7.20 2ghiA1 TYR 70 HE2 0.28 -0.03 -0.04 -0.04 6.85 7.02 2ghiA1 ASP 71 H 0.25 0.16 0.12 -0.55 8.40 8.38 2ghiA1 ASP 71 HA 0.04 0.19 0.86 -0.75 4.63 4.97 2ghiA1 ASP 71 HB2 0.12 -0.04 0.09 -0.04 2.71 2.83 2ghiA1 ASP 71 HB3 0.06 0.08 0.01 -0.04 2.70 2.80 2ghiA1 ALA 72 H -0.01 0.15 0.09 -0.55 8.40 8.09 2ghiA1 ALA 72 HA 0.20 0.21 0.99 -0.75 4.34 4.98 2ghiA1 ALA 72 HB3 -0.04 0.00 -0.10 -0.04 1.41 1.23 2ghiA1 GLU 73 H 0.08 0.53 0.35 -0.55 8.60 9.02 2ghiA1 GLU 73 HA 0.02 0.09 0.75 -0.75 4.29 4.39 2ghiA1 GLU 73 HB2 0.04 0.02 0.22 -0.04 2.09 2.32 2ghiA1 GLU 73 HB3 0.02 -0.01 0.10 -0.04 1.99 2.07 2ghiA1 GLU 73 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 2ghiA1 GLU 73 HG3 0.04 0.00 -0.02 -0.04 2.34 2.32 2ghiA1 GLY 74 H -0.01 0.10 0.19 -0.55 8.43 8.17 2ghiA1 GLY 74 HA2 -0.02 0.01 0.36 -0.51 4.01 3.86 2ghiA1 GLY 74 HA3 -0.02 0.27 0.86 -0.51 4.01 4.60 2ghiA1 ASP 75 H -0.07 0.58 0.17 -0.55 8.40 8.54 2ghiA1 ASP 75 HA -0.09 0.22 1.09 -0.75 4.63 5.10 2ghiA1 ASP 75 HB2 -0.04 -0.06 0.06 -0.04 2.71 2.64 2ghiA1 ASP 75 HB3 -0.04 -0.00 -0.09 -0.04 2.70 2.53 2ghiA1 ILE 76 H -0.15 0.20 0.16 -0.55 8.25 7.90 2ghiA1 ILE 76 HA -0.36 0.32 0.98 -0.75 4.18 4.37 2ghiA1 ILE 76 HB -0.27 -0.02 0.10 -0.04 1.89 1.67 2ghiA1 ILE 76 HG12 -1.83 0.01 -0.09 -0.04 1.49 -0.46 2ghiA1 ILE 76 HG13 -0.55 -0.07 -0.46 -0.04 1.21 0.08 2ghiA1 ILE 76 HG23 -0.27 0.02 -0.15 -0.04 0.93 0.49 2ghiA1 ILE 76 HD13 -0.45 0.00 -0.20 -0.04 0.88 0.20 2ghiA1 LYS 77 H -0.04 0.72 0.26 -0.55 8.42 8.80 2ghiA1 LYS 77 HA 0.02 0.27 0.94 -0.75 4.32 4.80 2ghiA1 LYS 77 HB2 0.06 -0.06 -0.07 -0.04 1.87 1.76 2ghiA1 LYS 77 HB3 0.08 -0.06 -0.45 -0.04 1.79 1.31 2ghiA1 LYS 77 HG2 0.03 0.00 -0.48 -0.04 1.46 0.97 2ghiA1 LYS 77 HG3 0.01 -0.03 -0.42 -0.04 1.46 0.97 2ghiA1 LYS 77 HD2 0.07 -0.03 -0.28 -0.04 1.69 1.41 2ghiA1 LYS 77 HD3 0.05 0.07 -0.29 -0.04 1.68 1.48 2ghiA1 LYS 77 HE2 0.01 -0.04 -0.17 -0.04 2.99 2.74 2ghiA1 LYS 77 HE3 0.03 -0.02 -0.16 -0.04 2.99 2.81 2ghiA1 ILE 78 H 0.04 0.66 0.23 -0.55 8.25 8.63 2ghiA1 ILE 78 HA -0.01 0.29 1.03 -0.75 4.18 4.73 2ghiA1 ILE 78 HB -0.37 0.01 0.10 -0.04 1.89 1.59 2ghiA1 ILE 78 HG12 -0.09 0.02 -0.07 -0.04 1.49 1.31 2ghiA1 ILE 78 HG13 -0.13 -0.09 -0.20 -0.04 1.21 0.75 2ghiA1 ILE 78 HG23 -0.21 0.03 -0.07 -0.04 0.93 0.64 2ghiA1 ILE 78 HD13 -0.33 0.03 -0.05 -0.04 0.88 0.48 2ghiA1 GLY 79 H 0.06 0.73 0.19 -0.55 8.43 8.86 2ghiA1 GLY 79 HA2 0.12 -0.09 0.40 -0.51 4.01 3.94 2ghiA1 GLY 79 HA3 0.19 0.08 0.43 -0.51 4.01 4.20 2ghiA1 GLY 80 H 0.13 0.06 -0.42 -0.55 8.43 7.65 2ghiA1 GLY 80 HA2 0.12 -0.03 0.15 -0.51 4.01 3.73 2ghiA1 GLY 80 HA3 0.10 0.08 0.33 -0.51 4.01 4.01 2ghiA1 LYS 81 H 0.16 0.60 -0.59 -0.55 8.42 8.04 2ghiA1 LYS 81 HA 0.15 0.13 0.82 -0.75 4.32 4.66 2ghiA1 LYS 81 HB2 0.35 0.10 0.06 -0.04 1.87 2.34 2ghiA1 LYS 81 HB3 0.38 -0.02 -0.05 -0.04 1.79 2.06 2ghiA1 LYS 81 HG2 0.11 -0.05 -0.03 -0.04 1.46 1.45 2ghiA1 LYS 81 HG3 0.10 -0.00 -0.23 -0.04 1.46 1.28 2ghiA1 LYS 81 HD2 0.04 0.13 0.10 -0.04 1.69 1.92 2ghiA1 LYS 81 HD3 0.15 0.07 0.05 -0.04 1.68 1.91 2ghiA1 LYS 81 HE2 -0.70 0.09 0.07 -0.04 2.99 2.41 2ghiA1 LYS 81 HE3 -0.25 -0.05 0.01 -0.04 2.99 2.66 2ghiA1 ASN 82 H 0.14 0.15 0.14 -0.55 8.53 8.41 2ghiA1 ASN 82 HA 0.06 0.18 0.44 -0.75 4.76 4.69 2ghiA1 ASN 82 HB2 0.05 0.04 0.11 -0.04 2.88 3.04 2ghiA1 ASN 82 HB3 0.05 -0.02 0.17 -0.04 2.79 2.94 2ghiA1 ASN 82 HD21 -0.02 0.04 0.02 -0.04 7.03 7.03 2ghiA1 ASN 82 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 2ghiA1 VAL 83 H 0.03 0.58 0.41 -0.55 8.24 8.71 2ghiA1 VAL 83 HA 0.22 0.06 0.39 -0.75 4.13 4.05 2ghiA1 VAL 83 HB -0.03 0.05 0.12 -0.04 2.12 2.22 2ghiA1 VAL 83 HG13 -0.10 0.04 0.01 -0.04 0.97 0.88 2ghiA1 VAL 83 HG23 -0.06 0.02 -0.01 -0.04 0.95 0.86 2ghiA1 ASN 84 H 0.04 0.01 -0.41 -0.55 8.53 7.63 2ghiA1 ASN 84 HA 0.01 0.21 0.51 -0.75 4.76 4.73 2ghiA1 ASN 84 HB2 -0.01 0.04 0.14 -0.04 2.88 3.01 2ghiA1 ASN 84 HB3 -0.01 -0.02 0.09 -0.04 2.79 2.80 2ghiA1 ASN 84 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 2ghiA1 ASN 84 HD22 -0.01 0.04 0.04 -0.04 7.74 7.76 2ghiA1 LYS 85 H 0.02 0.34 -0.29 -0.55 8.42 7.93 2ghiA1 LYS 85 HA -0.15 0.11 0.66 -0.75 4.32 4.19 2ghiA1 LYS 85 HB2 -0.57 0.10 -0.00 -0.04 1.87 1.36 2ghiA1 LYS 85 HB3 -0.45 -0.05 0.08 -0.04 1.79 1.34 2ghiA1 LYS 85 HG2 -0.10 0.01 0.00 -0.04 1.46 1.33 2ghiA1 LYS 85 HG3 -0.04 -0.08 0.01 -0.04 1.46 1.31 2ghiA1 LYS 85 HD2 -0.07 0.02 0.03 -0.04 1.69 1.63 2ghiA1 LYS 85 HD3 -0.07 0.01 0.03 -0.04 1.68 1.60 2ghiA1 LYS 85 HE2 0.04 -0.08 0.12 -0.04 2.99 3.03 2ghiA1 LYS 85 HE3 0.04 -0.02 0.09 -0.04 2.99 3.06 2ghiA1 TYR 86 H 0.14 0.31 -0.30 -0.55 8.29 7.89 2ghiA1 TYR 86 HA 0.03 0.25 0.99 -0.75 4.56 5.07 2ghiA1 TYR 86 HB2 0.08 0.03 -0.03 -0.04 3.06 3.10 2ghiA1 TYR 86 HB3 0.09 -0.06 0.05 -0.04 2.98 3.02 2ghiA1 TYR 86 HD2 0.09 -0.02 -0.52 -0.04 7.15 6.65 2ghiA1 TYR 86 HE2 0.02 0.02 -0.23 -0.04 6.85 6.62 2ghiA1 ASN 87 H 0.13 0.58 0.18 -0.55 8.53 8.87 2ghiA1 ASN 87 HA 0.03 0.11 0.65 -0.75 4.76 4.79 2ghiA1 ASN 87 HB2 0.02 -0.08 0.08 -0.04 2.88 2.86 2ghiA1 ASN 87 HB3 0.03 0.15 0.05 -0.04 2.79 2.97 2ghiA1 ASN 87 HD21 0.05 -0.06 -0.05 -0.04 7.03 6.93 2ghiA1 ASN 87 HD22 0.03 0.14 -0.09 -0.04 7.74 7.78 2ghiA1 ARG 88 H -0.00 0.18 0.17 -0.55 8.46 8.26 2ghiA1 ARG 88 HA -0.07 0.14 0.33 -0.75 4.34 3.99 2ghiA1 ARG 88 HB2 -0.05 -0.03 0.07 -0.04 1.90 1.85 2ghiA1 ARG 88 HB3 -0.10 0.13 0.07 -0.04 1.80 1.85 2ghiA1 ARG 88 HG2 -0.03 0.07 0.10 -0.04 1.67 1.77 2ghiA1 ARG 88 HG3 -0.01 -0.08 0.17 -0.04 1.67 1.71 2ghiA1 ARG 88 HD2 -0.01 0.09 0.04 -0.04 3.22 3.30 2ghiA1 ARG 88 HD3 0.00 -0.05 0.05 -0.04 3.22 3.18 2ghiA1 ASN 89 H -0.03 0.10 -0.18 -0.55 8.53 7.87 2ghiA1 ASN 89 HA -0.10 0.13 0.37 -0.75 4.76 4.40 2ghiA1 ASN 89 HB2 -0.03 0.06 0.10 -0.04 2.88 2.97 2ghiA1 ASN 89 HB3 -0.02 0.00 0.08 -0.04 2.79 2.81 2ghiA1 ASN 89 HD21 0.00 0.01 -0.07 -0.04 7.03 6.93 2ghiA1 ASN 89 HD22 -0.01 0.04 -0.23 -0.04 7.74 7.50 2ghiA1 SER 90 H -0.01 0.36 -0.30 -0.55 8.46 7.96 2ghiA1 SER 90 HA -0.00 0.14 0.39 -0.75 4.49 4.26 2ghiA1 SER 90 HB2 0.08 0.13 0.15 -0.04 3.95 4.27 2ghiA1 SER 90 HB3 0.05 -0.01 0.11 -0.04 3.93 4.05 2ghiA1 ILE 91 H -0.09 0.26 -0.29 -0.55 8.25 7.58 2ghiA1 ILE 91 HA -0.29 0.07 0.56 -0.75 4.18 3.77 2ghiA1 ILE 91 HB -0.18 0.14 0.11 -0.04 1.89 1.92 2ghiA1 ILE 91 HG12 -0.03 0.04 -0.09 -0.04 1.49 1.37 2ghiA1 ILE 91 HG13 -0.09 0.04 -0.01 -0.04 1.21 1.11 2ghiA1 ILE 91 HG23 -0.25 -0.00 -0.11 -0.04 0.93 0.52 2ghiA1 ILE 91 HD13 -0.45 -0.02 -0.07 -0.04 0.88 0.30 2ghiA1 ARG 92 H -0.26 0.41 -0.03 -0.55 8.46 8.03 2ghiA1 ARG 92 HA -0.56 0.03 0.41 -0.75 4.34 3.45 2ghiA1 ARG 92 HB2 -0.28 -0.00 0.12 -0.04 1.90 1.70 2ghiA1 ARG 92 HB3 -0.48 -0.00 0.06 -0.04 1.80 1.34 2ghiA1 ARG 92 HG2 -1.78 -0.00 0.05 -0.04 1.67 -0.10 2ghiA1 ARG 92 HG3 -0.55 0.10 0.06 -0.04 1.67 1.24 2ghiA1 ARG 92 HD2 -0.25 -0.12 -0.14 -0.04 3.22 2.66 2ghiA1 ARG 92 HD3 -0.35 -0.06 -0.01 -0.04 3.22 2.76 2ghiA1 SER 93 H -0.11 0.19 -0.47 -0.55 8.46 7.53 2ghiA1 SER 93 HA -0.03 0.10 0.34 -0.75 4.49 4.15 2ghiA1 SER 93 HB2 -0.02 0.01 0.02 -0.04 3.95 3.91 2ghiA1 SER 93 HB3 -0.03 -0.05 0.11 -0.04 3.93 3.91 2ghiA1 ILE 94 H -0.09 0.29 -0.49 -0.55 8.25 7.41 2ghiA1 ILE 94 HA -0.02 0.26 0.97 -0.75 4.18 4.64 2ghiA1 ILE 94 HB -0.05 -0.16 0.16 -0.04 1.89 1.80 2ghiA1 ILE 94 HG12 -0.21 0.13 0.10 -0.04 1.49 1.48 2ghiA1 ILE 94 HG13 -0.16 0.11 -0.16 -0.04 1.21 0.95 2ghiA1 ILE 94 HG23 0.04 0.01 -0.06 -0.04 0.93 0.87 2ghiA1 ILE 94 HD13 -0.43 -0.06 -0.06 -0.04 0.88 0.29 2ghiA1 ILE 95 H -0.00 0.43 -0.21 -0.55 8.25 7.92 2ghiA1 ILE 95 HA 0.02 0.21 0.96 -0.75 4.18 4.62 2ghiA1 ILE 95 HB 0.27 0.02 0.04 -0.04 1.89 2.17 2ghiA1 ILE 95 HG12 -0.02 -0.05 -0.16 -0.04 1.49 1.22 2ghiA1 ILE 95 HG13 -0.08 0.13 -0.17 -0.04 1.21 1.05 2ghiA1 ILE 95 HG23 0.12 -0.04 -0.27 -0.04 0.93 0.70 2ghiA1 ILE 95 HD13 -0.04 -0.05 -0.23 -0.04 0.88 0.52 2ghiA1 GLY 96 H 0.01 0.64 0.33 -0.55 8.43 8.86 2ghiA1 GLY 96 HA2 0.00 0.18 0.94 -0.51 4.01 4.63 2ghiA1 GLY 96 HA3 -0.03 0.07 0.33 -0.51 4.01 3.88 2ghiA1 ILE 97 H -0.11 0.23 0.13 -0.55 8.25 7.95 2ghiA1 ILE 97 HA -0.09 0.23 0.97 -0.75 4.18 4.53 2ghiA1 ILE 97 HB -0.20 0.02 0.10 -0.04 1.89 1.77 2ghiA1 ILE 97 HG12 -0.21 -0.06 -0.10 -0.04 1.49 1.07 2ghiA1 ILE 97 HG13 -0.37 0.01 -0.37 -0.04 1.21 0.43 2ghiA1 ILE 97 HG23 -0.05 -0.03 -0.24 -0.04 0.93 0.57 2ghiA1 ILE 97 HD13 -0.98 0.00 -0.08 -0.04 0.88 -0.21 2ghiA1 VAL 98 H -0.07 0.76 0.29 -0.55 8.24 8.67 2ghiA1 VAL 98 HA -0.11 0.18 0.71 -0.75 4.13 4.15 2ghiA1 VAL 98 HB -0.41 -0.15 0.26 -0.04 2.12 1.78 2ghiA1 VAL 98 HG13 -0.42 0.01 -0.10 -0.04 0.97 0.42 2ghiA1 VAL 98 HG23 -0.40 0.05 -0.18 -0.04 0.95 0.37 2ghiA1 PRO 99 HA 0.07 0.02 0.61 -0.51 4.44 4.63 2ghiA1 PRO 99 HB2 0.02 -0.10 -0.02 -0.04 2.28 2.15 2ghiA1 PRO 99 HB3 0.02 0.03 -0.01 -0.04 2.02 2.02 2ghiA1 PRO 99 HG2 -0.00 0.01 -0.36 -0.04 2.03 1.64 2ghiA1 PRO 99 HG3 -0.00 0.07 -0.04 -0.04 2.03 2.02 2ghiA1 PRO 99 HD2 -0.02 0.07 0.05 -0.04 3.68 3.74 2ghiA1 PRO 99 HD3 -0.03 0.34 -0.13 -0.04 3.65 3.80 2ghiA1 GLN 100 H 0.07 0.05 0.11 -0.55 8.47 8.16 2ghiA1 GLN 100 HA 0.07 0.16 0.39 -0.75 4.36 4.23 2ghiA1 GLN 100 HB2 0.05 -0.04 0.09 -0.04 2.15 2.22 2ghiA1 GLN 100 HB3 0.01 -0.03 0.05 -0.04 2.02 2.01 2ghiA1 GLN 100 HG2 -0.06 -0.04 -0.06 -0.04 2.40 2.21 2ghiA1 GLN 100 HG3 -0.03 0.01 -0.05 -0.04 2.39 2.28 2ghiA1 GLN 100 HE21 -0.52 -0.01 -0.04 -0.04 6.97 6.37 2ghiA1 GLN 100 HE22 -0.05 -0.05 -0.02 -0.04 7.69 7.53 2ghiA1 ASP 101 H 0.01 0.11 -0.21 -0.55 8.40 7.77 2ghiA1 ASP 101 HA -0.01 0.17 0.85 -0.75 4.63 4.89 2ghiA1 ASP 101 HB2 -0.01 -0.06 -0.14 -0.04 2.71 2.45 2ghiA1 ASP 101 HB3 -0.01 0.00 -0.00 -0.04 2.70 2.64 2ghiA1 THR 102 H -0.02 0.19 0.03 -0.55 8.28 7.93 2ghiA1 THR 102 HA -0.04 0.13 0.74 -0.75 4.39 4.47 2ghiA1 THR 102 HB -0.03 -0.09 -0.04 -0.04 4.32 4.12 2ghiA1 THR 102 HG23 -0.06 0.02 -0.21 -0.04 1.22 0.93 2ghiA1 ILE 103 H -0.09 0.20 0.10 -0.55 8.25 7.90 2ghiA1 ILE 103 HA -0.08 0.07 0.79 -0.75 4.18 4.21 2ghiA1 ILE 103 HB -0.15 0.02 0.05 -0.04 1.89 1.78 2ghiA1 ILE 103 HG12 -0.05 0.01 -0.04 -0.04 1.49 1.37 2ghiA1 ILE 103 HG13 -0.05 -0.02 -0.19 -0.04 1.21 0.91 2ghiA1 ILE 103 HG23 -0.08 0.03 -0.06 -0.04 0.93 0.77 2ghiA1 ILE 103 HD13 -0.05 -0.00 0.03 -0.04 0.88 0.81 2ghiA1 LEU 104 H -0.09 0.10 0.14 -0.55 8.37 7.97 2ghiA1 LEU 104 HA -0.24 0.15 0.59 -0.75 4.35 4.09 2ghiA1 LEU 104 HB2 -0.04 -0.08 0.13 -0.04 1.64 1.61 2ghiA1 LEU 104 HB3 -0.01 0.16 -0.13 -0.04 1.64 1.62 2ghiA1 LEU 104 HG 0.02 0.06 -0.02 -0.04 1.64 1.66 2ghiA1 LEU 104 HD13 -0.05 0.03 -0.18 -0.04 0.93 0.70 2ghiA1 LEU 104 HD23 0.01 -0.03 0.02 -0.04 0.89 0.85 2ghiA1 PHE 105 H -0.27 0.16 0.11 -0.55 8.34 7.79 2ghiA1 PHE 105 HA -0.03 0.08 0.68 -0.75 4.62 4.60 2ghiA1 PHE 105 HB2 0.07 -0.02 -0.14 -0.04 3.15 3.02 2ghiA1 PHE 105 HB3 -0.04 0.03 -0.07 -0.04 3.06 2.94 2ghiA1 PHE 105 HD2 0.03 -0.02 -0.03 -0.04 7.28 7.22 2ghiA1 PHE 105 HE2 -0.59 0.03 -0.02 -0.04 7.38 6.76 2ghiA1 PHE 105 HZ -1.12 0.03 -0.01 -0.04 7.32 6.18 2ghiA1 ASN 106 H 0.10 0.11 0.12 -0.55 8.53 8.31 2ghiA1 ASN 106 HA 0.03 0.38 0.71 -0.75 4.76 5.13 2ghiA1 ASN 106 HB2 0.01 -0.04 0.24 -0.04 2.88 3.05 2ghiA1 ASN 106 HB3 -0.01 0.03 0.14 -0.04 2.79 2.92 2ghiA1 ASN 106 HD21 0.01 -0.11 0.06 -0.04 7.03 6.95 2ghiA1 ASN 106 HD22 0.01 0.05 0.08 -0.04 7.74 7.84 2ghiA1 GLU 107 H 0.03 0.51 0.28 -0.55 8.60 8.87 2ghiA1 GLU 107 HA -0.13 0.05 0.54 -0.75 4.29 4.00 2ghiA1 GLU 107 HB2 -0.22 -0.08 -0.68 -0.04 2.09 1.07 2ghiA1 GLU 107 HB3 -0.30 -0.01 -0.11 -0.04 1.99 1.54 2ghiA1 GLU 107 HG2 -0.47 0.20 0.06 -0.04 2.34 2.08 2ghiA1 GLU 107 HG3 -1.82 -0.01 -0.08 -0.04 2.34 0.38 2ghiA1 THR 108 H -0.01 0.08 0.10 -0.55 8.28 7.90 2ghiA1 THR 108 HA 0.09 0.27 0.30 -0.75 4.39 4.29 2ghiA1 THR 108 HB 0.14 0.28 0.26 -0.04 4.32 4.96 2ghiA1 THR 108 HG23 0.05 0.05 0.01 -0.04 1.22 1.29 2ghiA1 ILE 109 H 0.17 0.55 0.22 -0.55 8.25 8.64 2ghiA1 ILE 109 HA 0.19 0.05 0.58 -0.75 4.18 4.25 2ghiA1 ILE 109 HB 0.19 0.04 0.10 -0.04 1.89 2.18 2ghiA1 ILE 109 HG12 0.34 -0.02 -0.12 -0.04 1.49 1.65 2ghiA1 ILE 109 HG13 0.21 -0.03 0.08 -0.04 1.21 1.42 2ghiA1 ILE 109 HG23 0.29 0.01 0.05 -0.04 0.93 1.24 2ghiA1 ILE 109 HD13 0.24 0.00 -0.06 -0.04 0.88 1.03 2ghiA1 LYS 110 H 0.22 0.37 -0.12 -0.55 8.42 8.33 2ghiA1 LYS 110 HA -0.04 0.08 0.28 -0.75 4.32 3.88 2ghiA1 LYS 110 HB2 -0.18 -0.04 0.09 -0.04 1.87 1.70 2ghiA1 LYS 110 HB3 0.01 0.03 0.10 -0.04 1.79 1.88 2ghiA1 LYS 110 HG2 -0.34 0.01 -0.07 -0.04 1.46 1.02 2ghiA1 LYS 110 HG3 -0.26 0.03 -0.26 -0.04 1.46 0.93 2ghiA1 LYS 110 HD2 -0.71 0.05 -0.04 -0.04 1.69 0.95 2ghiA1 LYS 110 HD3 -1.61 -0.02 -0.00 -0.04 1.68 0.01 2ghiA1 LYS 110 HE2 -2.52 -0.02 -0.02 -0.04 2.99 0.38 2ghiA1 LYS 110 HE3 -1.09 -0.02 -0.02 -0.04 2.99 1.82 2ghiA1 TYR 111 H 0.20 0.04 -0.18 -0.55 8.29 7.80 2ghiA1 TYR 111 HA 0.00 0.07 0.39 -0.75 4.56 4.26 2ghiA1 TYR 111 HB2 0.01 -0.05 0.08 -0.04 3.06 3.05 2ghiA1 TYR 111 HB3 0.05 0.15 0.01 -0.04 2.98 3.15 2ghiA1 TYR 111 HD2 0.05 0.03 -0.25 -0.04 7.15 6.93 2ghiA1 TYR 111 HE2 -0.40 -0.00 -0.07 -0.04 6.85 6.33 2ghiA1 ASN 112 H 0.26 0.33 -0.58 -0.55 8.53 8.00 2ghiA1 ASN 112 HA 0.39 0.00 0.24 -0.75 4.76 4.63 2ghiA1 ASN 112 HB2 0.19 0.08 0.14 -0.04 2.88 3.25 2ghiA1 ASN 112 HB3 0.14 -0.03 -0.02 -0.04 2.79 2.83 2ghiA1 ASN 112 HD21 0.20 0.52 -0.04 -0.04 7.03 7.67 2ghiA1 ASN 112 HD22 0.21 0.20 -0.22 -0.04 7.74 7.88 2ghiA1 ILE 113 H 0.12 0.41 -0.15 -0.55 8.25 8.07 2ghiA1 ILE 113 HA 0.09 0.09 0.55 -0.75 4.18 4.16 2ghiA1 ILE 113 HB 0.02 0.03 0.13 -0.04 1.89 2.04 2ghiA1 ILE 113 HG12 0.12 0.01 0.01 -0.04 1.49 1.58 2ghiA1 ILE 113 HG13 0.15 0.02 0.01 -0.04 1.21 1.36 2ghiA1 ILE 113 HG23 0.03 -0.00 -0.23 -0.04 0.93 0.68 2ghiA1 ILE 113 HD13 0.33 -0.03 -0.10 -0.04 0.88 1.04 2ghiA1 LEU 114 H -0.04 0.54 -0.12 -0.55 8.37 8.20 2ghiA1 LEU 114 HA -0.07 0.07 0.14 -0.75 4.35 3.74 2ghiA1 LEU 114 HB2 -0.15 0.03 0.00 -0.04 1.64 1.49 2ghiA1 LEU 114 HB3 -0.13 -0.01 -0.07 -0.04 1.64 1.38 2ghiA1 LEU 114 HG -0.19 -0.05 -0.04 -0.04 1.64 1.32 2ghiA1 LEU 114 HD13 -0.13 -0.02 -0.08 -0.04 0.93 0.66 2ghiA1 LEU 114 HD23 -0.12 0.03 -0.06 -0.04 0.89 0.70 2ghiA1 TYR 115 H 0.07 0.28 -0.67 -0.55 8.29 7.42 2ghiA1 TYR 115 HA -0.14 -0.03 0.47 -0.75 4.56 4.10 2ghiA1 TYR 115 HB2 0.02 0.03 0.07 -0.04 3.06 3.14 2ghiA1 TYR 115 HB3 0.09 0.19 -0.02 -0.04 2.98 3.21 2ghiA1 TYR 115 HD2 -0.01 0.01 -0.06 -0.04 7.15 7.05 2ghiA1 TYR 115 HE2 0.08 -0.02 -0.02 -0.04 6.85 6.85 2ghiA1 GLY 116 H 0.04 0.49 -0.21 -0.55 8.43 8.21 2ghiA1 GLY 116 HA2 -0.10 0.00 0.44 -0.51 4.01 3.84 2ghiA1 GLY 116 HA3 -0.04 0.12 0.39 -0.51 4.01 3.98 2ghiA1 LYS 117 H -0.12 0.48 -0.88 -0.55 8.42 7.34 2ghiA1 LYS 117 HA -0.11 0.03 0.52 -0.75 4.32 4.01 2ghiA1 LYS 117 HB2 -0.07 0.27 -0.70 -0.04 1.87 1.33 2ghiA1 LYS 117 HB3 -0.06 -0.15 -0.03 -0.04 1.79 1.50 2ghiA1 LYS 117 HG2 -0.06 -0.22 -0.09 -0.04 1.46 1.05 2ghiA1 LYS 117 HG3 -0.06 0.18 -0.01 -0.04 1.46 1.53 2ghiA1 LYS 117 HD2 -0.05 0.19 -0.05 -0.04 1.69 1.74 2ghiA1 LYS 117 HD3 -0.05 -0.24 -0.11 -0.04 1.68 1.24 2ghiA1 LYS 117 HE2 -0.04 -0.11 -0.13 -0.04 2.99 2.67 2ghiA1 LYS 117 HE3 -0.04 0.13 -0.03 -0.04 2.99 3.01 2ghiA1 LEU 118 H -0.12 0.16 0.12 -0.55 8.37 7.98 2ghiA1 LEU 118 HA -0.11 0.11 0.34 -0.75 4.35 3.93 2ghiA1 LEU 118 HB2 -0.10 0.02 0.16 -0.04 1.64 1.69 2ghiA1 LEU 118 HB3 -0.07 -0.01 -0.04 -0.04 1.64 1.47 2ghiA1 LEU 118 HG -0.09 -0.03 0.02 -0.04 1.64 1.49 2ghiA1 LEU 118 HD13 -0.14 0.03 -0.02 -0.04 0.93 0.76 2ghiA1 LEU 118 HD23 -0.05 -0.01 -0.00 -0.04 0.89 0.79 2ghiA1 ASP 119 H -0.07 0.05 -0.27 -0.55 8.40 7.56 2ghiA1 ASP 119 HA -0.05 0.02 0.44 -0.75 4.63 4.29 2ghiA1 ASP 119 HB2 -0.05 -0.03 -0.03 -0.04 2.71 2.55 2ghiA1 ASP 119 HB3 -0.05 0.06 -0.29 -0.04 2.70 2.38 2ghiA1 ALA 120 H -0.07 0.57 -0.23 -0.55 8.40 8.12 2ghiA1 ALA 120 HA -0.05 -0.04 0.21 -0.75 4.34 3.71 2ghiA1 ALA 120 HB3 -0.06 0.00 0.01 -0.04 1.41 1.32 2ghiA1 THR 121 H -0.03 0.05 0.20 -0.55 8.28 7.95 2ghiA1 THR 121 HA -0.04 0.21 0.60 -0.75 4.39 4.41 2ghiA1 THR 121 HB -0.01 -0.05 0.19 -0.04 4.32 4.40 2ghiA1 THR 121 HG23 -0.02 0.06 0.10 -0.04 1.22 1.32 2ghiA1 ASP 122 H -0.03 0.20 0.18 -0.55 8.40 8.21 2ghiA1 ASP 122 HA -0.08 0.14 0.39 -0.75 4.63 4.33 2ghiA1 ASP 122 HB2 0.02 -0.02 0.14 -0.04 2.71 2.81 2ghiA1 ASP 122 HB3 0.06 0.01 0.03 -0.04 2.70 2.76 2ghiA1 GLU 123 H 0.01 0.07 -0.18 -0.55 8.60 7.95 2ghiA1 GLU 123 HA 0.05 0.08 0.50 -0.75 4.29 4.17 2ghiA1 GLU 123 HB2 0.01 0.01 0.03 -0.04 2.09 2.10 2ghiA1 GLU 123 HB3 0.02 0.08 0.02 -0.04 1.99 2.06 2ghiA1 GLU 123 HG2 0.02 0.08 0.03 -0.04 2.34 2.42 2ghiA1 GLU 123 HG3 0.03 -0.05 0.02 -0.04 2.34 2.30 2ghiA1 GLU 124 H -0.00 0.05 -0.14 -0.55 8.60 7.96 2ghiA1 GLU 124 HA 0.01 0.10 0.57 -0.75 4.29 4.20 2ghiA1 GLU 124 HB2 -0.02 0.03 0.08 -0.04 2.09 2.13 2ghiA1 GLU 124 HB3 -0.01 0.14 0.05 -0.04 1.99 2.13 2ghiA1 GLU 124 HG2 -0.01 0.09 0.05 -0.04 2.34 2.43 2ghiA1 GLU 124 HG3 -0.01 -0.16 0.09 -0.04 2.34 2.22 2ghiA1 VAL 125 H -0.01 0.46 -0.37 -0.55 8.24 7.76 2ghiA1 VAL 125 HA -0.00 0.10 0.28 -0.75 4.13 3.75 2ghiA1 VAL 125 HB -0.11 0.06 0.11 -0.04 2.12 2.13 2ghiA1 VAL 125 HG13 -0.36 -0.03 -0.13 -0.04 0.97 0.41 2ghiA1 VAL 125 HG23 -0.14 0.06 -0.16 -0.04 0.95 0.67 2ghiA1 ILE 126 H 0.12 0.51 -0.09 -0.55 8.25 8.24 2ghiA1 ILE 126 HA 0.42 -0.02 0.41 -0.75 4.18 4.24 2ghiA1 ILE 126 HB 0.13 0.09 0.18 -0.04 1.89 2.25 2ghiA1 ILE 126 HG12 0.44 -0.06 0.02 -0.04 1.49 1.85 2ghiA1 ILE 126 HG13 0.50 -0.00 0.03 -0.04 1.21 1.69 2ghiA1 ILE 126 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.74 2ghiA1 ILE 126 HD13 0.21 -0.00 -0.09 -0.04 0.88 0.95 2ghiA1 LYS 127 H 0.06 0.50 -0.15 -0.55 8.42 8.28 2ghiA1 LYS 127 HA 0.01 -0.02 0.45 -0.75 4.32 4.01 2ghiA1 LYS 127 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 2ghiA1 LYS 127 HB3 0.02 0.12 0.16 -0.04 1.79 2.05 2ghiA1 LYS 127 HG2 0.00 0.08 -0.18 -0.04 1.46 1.33 2ghiA1 LYS 127 HG3 -0.00 -0.08 0.03 -0.04 1.46 1.37 2ghiA1 LYS 127 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2ghiA1 LYS 127 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 2ghiA1 LYS 127 HE2 -0.01 0.08 -0.04 -0.04 2.99 2.98 2ghiA1 LYS 127 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.92 2ghiA1 ALA 128 H 0.05 0.62 -0.14 -0.55 8.40 8.39 2ghiA1 ALA 128 HA 0.03 0.06 0.45 -0.75 4.34 4.12 2ghiA1 ALA 128 HB3 0.04 0.05 0.07 -0.04 1.41 1.52 2ghiA1 THR 129 H 0.18 0.51 -0.24 -0.55 8.28 8.18 2ghiA1 THR 129 HA 0.15 0.07 0.38 -0.75 4.39 4.24 2ghiA1 THR 129 HB 0.28 -0.13 -0.08 -0.04 4.32 4.35 2ghiA1 THR 129 HG23 0.44 0.17 -0.00 -0.04 1.22 1.79 2ghiA1 LYS 130 H 0.12 0.69 -0.07 -0.55 8.42 8.61 2ghiA1 LYS 130 HA 0.11 -0.20 0.66 -0.75 4.32 4.13 2ghiA1 LYS 130 HB2 -0.02 0.18 0.20 -0.04 1.87 2.20 2ghiA1 LYS 130 HB3 -0.04 0.01 -0.00 -0.04 1.79 1.73 2ghiA1 LYS 130 HG2 -0.18 -0.12 0.06 -0.04 1.46 1.17 2ghiA1 LYS 130 HG3 -0.24 0.01 0.05 -0.04 1.46 1.23 2ghiA1 LYS 130 HD2 -0.20 0.04 -0.05 -0.04 1.69 1.44 2ghiA1 LYS 130 HD3 -0.19 0.01 -0.01 -0.04 1.68 1.45 2ghiA1 LYS 130 HE2 -0.71 -0.04 -0.02 -0.04 2.99 2.18 2ghiA1 LYS 130 HE3 -1.42 -0.02 -0.03 -0.04 2.99 1.47 2ghiA1 SER 131 H 0.03 0.74 0.01 -0.55 8.46 8.69 2ghiA1 SER 131 HA -0.00 0.03 0.54 -0.75 4.49 4.31 2ghiA1 SER 131 HB2 0.01 0.10 0.14 -0.04 3.95 4.16 2ghiA1 SER 131 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.85 2ghiA1 ALA 132 H 0.05 0.57 -0.17 -0.55 8.40 8.29 2ghiA1 ALA 132 HA 0.01 0.06 0.45 -0.75 4.34 4.11 2ghiA1 ALA 132 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 2ghiA1 GLN 133 H 0.04 0.28 -0.81 -0.55 8.47 7.44 2ghiA1 GLN 133 HA 0.05 0.04 0.30 -0.75 4.36 3.99 2ghiA1 GLN 133 HB2 0.02 0.19 0.24 -0.04 2.15 2.56 2ghiA1 GLN 133 HB3 0.03 -0.15 0.21 -0.04 2.02 2.07 2ghiA1 GLN 133 HG2 -0.02 0.20 -0.32 -0.04 2.40 2.22 2ghiA1 GLN 133 HG3 -0.07 -0.09 0.01 -0.04 2.39 2.20 2ghiA1 GLN 133 HE21 -0.02 -0.08 0.04 -0.04 6.97 6.87 2ghiA1 GLN 133 HE22 -0.03 0.25 -0.00 -0.04 7.69 7.87 2ghiA1 LEU 134 H 0.12 0.46 0.18 -0.55 8.37 8.58 2ghiA1 LEU 134 HA 0.08 0.11 0.61 -0.75 4.35 4.39 2ghiA1 LEU 134 HB2 0.09 0.12 -0.16 -0.04 1.64 1.65 2ghiA1 LEU 134 HB3 0.14 -0.04 -0.16 -0.04 1.64 1.53 2ghiA1 LEU 134 HG 0.01 0.05 -0.27 -0.04 1.64 1.39 2ghiA1 LEU 134 HD13 0.11 0.01 -0.20 -0.04 0.93 0.81 2ghiA1 LEU 134 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 2ghiA1 TYR 135 H 0.21 0.18 0.02 -0.55 8.29 8.14 2ghiA1 TYR 135 HA -0.06 0.08 0.44 -0.75 4.56 4.27 2ghiA1 TYR 135 HB2 0.03 0.05 -0.15 -0.04 3.06 2.96 2ghiA1 TYR 135 HB3 0.01 0.01 0.07 -0.04 2.98 3.03 2ghiA1 TYR 135 HD2 -0.01 0.01 -0.14 -0.04 7.15 6.98 2ghiA1 TYR 135 HE2 -0.03 0.02 -0.05 -0.04 6.85 6.75 2ghiA1 ASP 136 H 0.17 0.16 -0.12 -0.55 8.40 8.06 2ghiA1 ASP 136 HA -0.05 0.09 0.37 -0.75 4.63 4.29 2ghiA1 ASP 136 HB2 0.09 0.01 -0.02 -0.04 2.71 2.75 2ghiA1 ASP 136 HB3 0.04 0.05 -0.01 -0.04 2.70 2.73 2ghiA1 PHE 137 H 0.15 0.08 -0.42 -0.55 8.34 7.60 2ghiA1 PHE 137 HA -0.05 0.05 0.39 -0.75 4.62 4.25 2ghiA1 PHE 137 HB2 -0.01 -0.02 0.06 -0.04 3.15 3.15 2ghiA1 PHE 137 HB3 -0.02 0.13 0.07 -0.04 3.06 3.21 2ghiA1 PHE 137 HD2 -0.01 0.03 -0.11 -0.04 7.28 7.15 2ghiA1 PHE 137 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.30 2ghiA1 PHE 137 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 2ghiA1 ILE 138 H -0.06 0.40 -0.24 -0.55 8.25 7.80 2ghiA1 ILE 138 HA -0.22 0.06 0.41 -0.75 4.18 3.67 2ghiA1 ILE 138 HB -0.44 0.06 0.10 -0.04 1.89 1.57 2ghiA1 ILE 138 HG12 0.15 -0.04 -0.09 -0.04 1.49 1.47 2ghiA1 ILE 138 HG13 0.20 0.12 -0.01 -0.04 1.21 1.48 2ghiA1 ILE 138 HG23 -0.71 -0.01 -0.28 -0.04 0.93 -0.11 2ghiA1 ILE 138 HD13 0.24 -0.02 -0.12 -0.04 0.88 0.94 2ghiA1 GLU 139 H -0.55 0.64 0.06 -0.55 8.60 8.21 2ghiA1 GLU 139 HA -0.42 -0.02 0.49 -0.75 4.29 3.59 2ghiA1 ALA 140 H -0.23 0.41 -0.38 -0.55 8.40 7.65 2ghiA1 ALA 140 HA -0.15 0.09 0.64 -0.75 4.34 4.17 2ghiA1 ALA 140 HB3 -0.15 -0.02 0.08 -0.04 1.41 1.28 2ghiA1 LEU 141 H -0.27 0.47 -0.39 -0.55 8.37 7.64 2ghiA1 LEU 141 HA -0.22 0.08 0.33 -0.75 4.35 3.79 2ghiA1 LEU 141 HB2 -0.19 0.07 0.20 -0.04 1.64 1.67 2ghiA1 LEU 141 HB3 -0.14 -0.15 0.05 -0.04 1.64 1.36 2ghiA1 LEU 141 HG -0.50 0.27 0.12 -0.04 1.64 1.49 2ghiA1 LEU 141 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 2ghiA1 LEU 141 HD23 -0.50 -0.03 -0.01 -0.04 0.89 0.31 2ghiA1 PRO 142 HA -0.07 0.15 0.36 -0.51 4.44 4.38 2ghiA1 PRO 142 HB2 -0.04 -0.03 0.08 -0.04 2.28 2.25 2ghiA1 PRO 142 HB3 -0.04 0.04 0.11 -0.04 2.02 2.09 2ghiA1 PRO 142 HG2 -0.05 0.01 0.11 -0.04 2.03 2.06 2ghiA1 PRO 142 HG3 -0.06 0.10 0.12 -0.04 2.03 2.14 2ghiA1 PRO 142 HD2 -0.07 0.01 0.20 -0.04 3.68 3.78 2ghiA1 PRO 142 HD3 -0.12 0.15 0.26 -0.04 3.65 3.90 2ghiA1 LYS 143 H -0.04 0.08 -0.15 -0.55 8.42 7.76 2ghiA1 LYS 143 HA -0.01 0.34 1.07 -0.75 4.32 4.96 2ghiA1 LYS 143 HB2 0.01 -0.05 -0.16 -0.04 1.87 1.64 2ghiA1 LYS 143 HB3 0.03 -0.05 -0.00 -0.04 1.79 1.72 2ghiA1 LYS 143 HG2 0.00 0.06 -0.05 -0.04 1.46 1.43 2ghiA1 LYS 143 HG3 -0.01 -0.05 -0.26 -0.04 1.46 1.10 2ghiA1 LYS 143 HD2 0.00 0.00 -0.04 -0.04 1.69 1.62 2ghiA1 LYS 143 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 2ghiA1 LYS 143 HE2 0.02 0.04 -0.02 -0.04 2.99 2.99 2ghiA1 LYS 143 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2ghiA1 LYS 144 H -0.09 0.49 -0.51 -0.55 8.42 7.76 2ghiA1 LYS 144 HA -0.19 0.32 0.33 -0.75 4.32 4.03 2ghiA1 LYS 144 HB2 -0.12 -0.03 0.08 -0.04 1.87 1.76 2ghiA1 LYS 144 HB3 -0.41 -0.06 0.09 -0.04 1.79 1.37 2ghiA1 LYS 144 HG2 -0.21 0.28 0.09 -0.04 1.46 1.58 2ghiA1 LYS 144 HG3 -0.11 0.01 -0.16 -0.04 1.46 1.16 2ghiA1 LYS 144 HD2 -0.13 -0.09 -0.01 -0.04 1.69 1.42 2ghiA1 LYS 144 HD3 -0.27 -0.09 0.05 -0.04 1.68 1.33 2ghiA1 LYS 144 HE2 -0.13 0.29 0.08 -0.04 2.99 3.18 2ghiA1 LYS 144 HE3 -0.08 -0.04 -0.00 -0.04 2.99 2.83 2ghiA1 TRP 145 H -0.08 0.18 0.17 -0.55 7.97 7.69 2ghiA1 TRP 145 HA 0.02 0.03 0.41 -0.75 4.62 4.33 2ghiA1 TRP 145 HB2 0.02 0.06 0.11 -0.04 3.23 3.38 2ghiA1 TRP 145 HB3 0.03 -0.05 -0.02 -0.04 3.23 3.15 2ghiA1 TRP 145 HD1 0.02 0.03 0.02 -0.04 7.22 7.25 2ghiA1 TRP 145 HE1 0.05 0.01 -0.01 -0.04 10.20 10.21 2ghiA1 TRP 145 HE3 0.05 -0.07 -0.04 -0.04 7.59 7.49 2ghiA1 TRP 145 HZ2 0.11 0.01 -0.09 -0.04 7.44 7.43 2ghiA1 TRP 145 HZ3 0.06 0.03 -0.12 -0.04 7.13 7.07 2ghiA1 TRP 145 HH2 0.10 0.06 -0.12 -0.04 7.19 7.18 2ghiA1 ASP 146 H 0.17 0.62 -0.35 -0.55 8.40 8.29 2ghiA1 ASP 146 HA 0.14 0.03 0.45 -0.75 4.63 4.50 2ghiA1 ASP 146 HB2 0.12 0.09 0.10 -0.04 2.71 2.98 2ghiA1 ASP 146 HB3 0.07 0.00 0.04 -0.04 2.70 2.77 2ghiA1 THR 147 H 0.11 0.40 -0.58 -0.55 8.28 7.67 2ghiA1 THR 147 HA 0.04 0.01 0.44 -0.75 4.39 4.13 2ghiA1 THR 147 HB 0.07 -0.02 0.04 -0.04 4.32 4.37 2ghiA1 THR 147 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 2ghiA1 ILE 148 H 0.03 0.11 0.19 -0.55 8.25 8.04 2ghiA1 ILE 148 HA 0.05 0.19 0.50 -0.75 4.18 4.16 2ghiA1 ILE 148 HB 0.02 -0.09 0.14 -0.04 1.89 1.92 2ghiA1 ILE 148 HG12 0.00 -0.02 -0.15 -0.04 1.49 1.28 2ghiA1 ILE 148 HG13 0.03 0.05 -0.11 -0.04 1.21 1.13 2ghiA1 ILE 148 HG23 0.01 0.01 -0.10 -0.04 0.93 0.80 2ghiA1 ILE 148 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 2ghiA1 VAL 149 H 0.06 0.48 0.30 -0.55 8.24 8.53 2ghiA1 VAL 149 HA 0.05 0.18 0.74 -0.75 4.13 4.35 2ghiA1 VAL 149 HB 0.07 -0.11 0.13 -0.04 2.12 2.17 2ghiA1 VAL 149 HG13 0.12 -0.00 -0.19 -0.04 0.97 0.85 2ghiA1 VAL 149 HG23 0.10 0.04 -0.08 -0.04 0.95 0.97 2ghiA1 GLY 150 H 0.03 0.09 0.09 -0.55 8.43 8.10 2ghiA1 GLY 150 HA2 0.00 -0.04 0.21 -0.51 4.01 3.67 2ghiA1 GLY 150 HA3 0.02 0.17 0.63 -0.51 4.01 4.32 2ghiA1 ASN 151 H 0.00 0.10 0.05 -0.55 8.53 8.13 2ghiA1 ASN 151 HA 0.00 0.16 0.33 -0.75 4.76 4.50 2ghiA1 ASN 151 HB2 -0.00 0.01 0.04 -0.04 2.88 2.89 2ghiA1 ASN 151 HB3 -0.00 -0.02 0.01 -0.04 2.79 2.73 2ghiA1 ASN 151 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 2ghiA1 ASN 151 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.69 2ghiA1 LYS 152 H 0.01 0.08 -0.06 -0.55 8.42 7.89 2ghiA1 LYS 152 HA 0.01 0.11 0.42 -0.75 4.32 4.10 2ghiA1 LYS 152 HB2 0.00 -0.01 0.11 -0.04 1.87 1.93 2ghiA1 LYS 152 HB3 0.00 0.01 -0.02 -0.04 1.79 1.74 2ghiA1 LYS 152 HG2 0.00 0.06 0.01 -0.04 1.46 1.49 2ghiA1 LYS 152 HG3 0.00 -0.04 0.01 -0.04 1.46 1.39 2ghiA1 LYS 152 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.66 2ghiA1 LYS 152 HD3 -0.00 0.00 0.00 -0.04 1.68 1.64 2ghiA1 LYS 152 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 2ghiA1 LYS 152 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 2ghiA1 GLY 153 H 0.01 0.16 -0.13 -0.55 8.43 7.92 2ghiA1 GLY 153 HA2 0.02 -0.05 0.15 -0.51 4.01 3.62 2ghiA1 GLY 153 HA3 0.02 0.23 0.24 -0.51 4.01 3.99 2ghiA1 MET 154 H 0.04 0.73 0.32 -0.55 8.47 9.01 2ghiA1 MET 154 HA 0.03 0.01 0.44 -0.75 4.52 4.24 2ghiA1 MET 154 HB2 0.03 -0.04 0.11 -0.04 2.15 2.21 2ghiA1 MET 154 HB3 0.06 0.01 0.09 -0.04 2.03 2.15 2ghiA1 MET 154 HG2 0.09 0.16 -0.24 -0.04 2.63 2.60 2ghiA1 MET 154 HG3 0.04 -0.03 0.06 -0.04 2.56 2.59 2ghiA1 MET 154 HE3 -0.02 -0.01 0.03 -0.04 2.10 2.05 2ghiA1 LYS 155 H 0.03 0.09 0.20 -0.55 8.42 8.18 2ghiA1 LYS 155 HA 0.03 0.17 0.77 -0.75 4.32 4.54 2ghiA1 LEU 156 H 0.03 0.20 0.16 -0.55 8.37 8.21 2ghiA1 LEU 156 HA 0.06 0.09 0.80 -0.75 4.35 4.55 2ghiA1 LEU 156 HB2 0.02 0.01 0.11 -0.04 1.64 1.74 2ghiA1 LEU 156 HB3 -0.03 0.05 -0.03 -0.04 1.64 1.59 2ghiA1 LEU 156 HG -0.09 -0.07 -0.06 -0.04 1.64 1.38 2ghiA1 LEU 156 HD13 0.24 0.03 -0.20 -0.04 0.93 0.97 2ghiA1 LEU 156 HD23 0.07 0.01 -0.08 -0.04 0.89 0.84 2ghiA1 SER 157 H -0.01 0.10 0.12 -0.55 8.46 8.12 2ghiA1 SER 157 HA -0.01 0.17 0.55 -0.75 4.49 4.45 2ghiA1 SER 157 HB2 -0.02 -0.09 0.23 -0.04 3.95 4.03 2ghiA1 SER 157 HB3 -0.00 0.14 0.17 -0.04 3.93 4.19 2ghiA1 GLY 158 H -0.02 0.15 0.19 -0.55 8.43 8.21 2ghiA1 GLY 158 HA2 -0.02 0.17 0.65 -0.51 4.01 4.31 2ghiA1 GLY 158 HA3 -0.01 0.11 0.36 -0.51 4.01 3.96 2ghiA1 GLY 159 H -0.02 0.04 0.05 -0.55 8.43 7.95 2ghiA1 GLY 159 HA2 0.01 0.18 0.48 -0.51 4.01 4.18 2ghiA1 GLY 159 HA3 -0.01 0.02 0.33 -0.51 4.01 3.83 2ghiA1 GLU 160 H -0.09 -0.02 -0.23 -0.55 8.60 7.71 2ghiA1 GLU 160 HA -0.19 0.13 0.38 -0.75 4.29 3.86 2ghiA1 GLU 160 HB2 -0.20 -0.04 0.05 -0.04 2.09 1.86 2ghiA1 GLU 160 HB3 -0.41 0.08 -0.05 -0.04 1.99 1.57 2ghiA1 GLU 160 HG2 -1.11 0.09 0.03 -0.04 2.34 1.30 2ghiA1 GLU 160 HG3 -0.31 -0.05 0.02 -0.04 2.34 1.97 2ghiA1 ARG 161 H -0.05 0.37 -0.32 -0.55 8.46 7.90 2ghiA1 ARG 161 HA -0.03 0.02 0.47 -0.75 4.34 4.05 2ghiA1 ARG 161 HB2 -0.02 0.01 0.15 -0.04 1.90 2.00 2ghiA1 ARG 161 HB3 -0.03 0.04 0.07 -0.04 1.80 1.84 2ghiA1 ARG 161 HG2 -0.02 -0.14 0.02 -0.04 1.67 1.49 2ghiA1 ARG 161 HG3 -0.03 0.56 0.08 -0.04 1.67 2.24 2ghiA1 ARG 161 HD2 -0.03 -0.06 0.08 -0.04 3.22 3.17 2ghiA1 ARG 161 HD3 -0.01 -0.04 0.06 -0.04 3.22 3.19 2ghiA1 GLN 162 H -0.01 0.58 -0.16 -0.55 8.47 8.33 2ghiA1 GLN 162 HA 0.00 0.06 0.57 -0.75 4.36 4.23 2ghiA1 GLN 162 HB2 0.05 0.13 0.15 -0.04 2.15 2.44 2ghiA1 GLN 162 HB3 0.08 0.03 0.02 -0.04 2.02 2.11 2ghiA1 GLN 162 HG2 0.08 -0.08 -0.02 -0.04 2.40 2.33 2ghiA1 GLN 162 HG3 0.07 0.16 0.01 -0.04 2.39 2.59 2ghiA1 GLN 162 HE21 0.32 0.18 0.04 -0.04 6.97 7.47 2ghiA1 GLN 162 HE22 0.19 0.35 -0.23 -0.04 7.69 7.96 2ghiA1 ARG 163 H -0.01 0.35 -0.20 -0.55 8.46 8.05 2ghiA1 ARG 163 HA 0.01 0.08 0.71 -0.75 4.34 4.39 2ghiA1 ARG 163 HB2 -0.05 0.01 0.14 -0.04 1.90 1.97 2ghiA1 ARG 163 HB3 -0.00 -0.06 -0.10 -0.04 1.80 1.60 2ghiA1 ARG 163 HG2 0.02 0.72 0.14 -0.04 1.67 2.51 2ghiA1 ARG 163 HG3 0.05 -0.10 0.04 -0.04 1.67 1.61 2ghiA1 ARG 163 HD2 0.03 -0.11 -0.04 -0.04 3.22 3.06 2ghiA1 ARG 163 HD3 -0.03 -0.01 -0.15 -0.04 3.22 2.99 2ghiA1 ILE 164 H -0.01 0.40 -0.12 -0.55 8.25 7.97 2ghiA1 ILE 164 HA 0.06 0.01 0.50 -0.75 4.18 3.99 2ghiA1 ILE 164 HB 0.02 0.17 0.12 -0.04 1.89 2.16 2ghiA1 ILE 164 HG12 0.10 -0.03 -0.00 -0.04 1.49 1.51 2ghiA1 ILE 164 HG13 0.02 0.10 0.06 -0.04 1.21 1.34 2ghiA1 ILE 164 HG23 0.08 -0.01 -0.17 -0.04 0.93 0.79 2ghiA1 ILE 164 HD13 0.06 -0.03 -0.02 -0.04 0.88 0.85 2ghiA1 ALA 165 H -0.01 0.34 -0.24 -0.55 8.40 7.95 2ghiA1 ALA 165 HA -0.00 0.04 0.37 -0.75 4.34 3.99 2ghiA1 ALA 165 HB3 -0.04 0.04 0.14 -0.04 1.41 1.50 2ghiA1 ILE 166 H -0.06 0.40 -0.22 -0.55 8.25 7.82 2ghiA1 ILE 166 HA -0.18 0.05 0.55 -0.75 4.18 3.85 2ghiA1 ILE 166 HB -0.03 0.09 0.21 -0.04 1.89 2.11 2ghiA1 ILE 166 HG12 -0.41 -0.05 -0.00 -0.04 1.49 0.99 2ghiA1 ILE 166 HG13 -0.17 0.22 0.11 -0.04 1.21 1.33 2ghiA1 ILE 166 HG23 -0.06 -0.00 -0.17 -0.04 0.93 0.66 2ghiA1 ILE 166 HD13 0.14 -0.04 -0.03 -0.04 0.88 0.90 2ghiA1 ALA 167 H 0.00 0.54 -0.10 -0.55 8.40 8.29 2ghiA1 ALA 167 HA 0.01 0.03 0.49 -0.75 4.34 4.12 2ghiA1 ALA 167 HB3 0.07 0.01 -0.01 -0.04 1.41 1.43 2ghiA1 ARG 168 H 0.02 0.72 -0.01 -0.55 8.46 8.64 2ghiA1 ARG 168 HA 0.02 0.09 0.61 -0.75 4.34 4.31 2ghiA1 ARG 168 HB2 0.02 0.11 0.19 -0.04 1.90 2.18 2ghiA1 ARG 168 HB3 0.04 -0.02 0.02 -0.04 1.80 1.80 2ghiA1 ARG 168 HG2 0.13 -0.08 0.14 -0.04 1.67 1.82 2ghiA1 ARG 168 HG3 0.08 0.08 0.09 -0.04 1.67 1.88 2ghiA1 ARG 168 HD2 0.07 -0.07 -0.05 -0.04 3.22 3.14 2ghiA1 ARG 168 HD3 0.24 -0.02 -0.04 -0.04 3.22 3.36 2ghiA1 CYS 169 H -0.04 0.37 -0.35 -0.55 8.50 7.93 2ghiA1 CYS 169 HA -0.04 0.03 0.30 -0.75 4.58 4.12 2ghiA1 CYS 169 HB2 -0.09 0.13 0.10 -0.04 2.97 3.07 2ghiA1 CYS 169 HB3 -0.09 0.14 0.14 -0.04 2.97 3.11 2ghiA1 LEU 170 H -0.03 0.43 -0.06 -0.55 8.37 8.16 2ghiA1 LEU 170 HA -0.03 0.11 0.41 -0.75 4.35 4.09 2ghiA1 LEU 170 HB2 -0.01 -0.02 0.14 -0.04 1.64 1.71 2ghiA1 LEU 170 HB3 -0.01 -0.04 -0.00 -0.04 1.64 1.54 2ghiA1 LEU 170 HG -0.03 0.20 0.01 -0.04 1.64 1.78 2ghiA1 LEU 170 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 2ghiA1 LEU 170 HD23 -0.03 -0.00 -0.12 -0.04 0.89 0.70 2ghiA1 LEU 171 H -0.02 0.48 -0.25 -0.55 8.37 8.04 2ghiA1 LEU 171 HA -0.02 -0.04 0.50 -0.75 4.35 4.03 2ghiA1 LEU 171 HB2 -0.03 0.16 0.09 -0.04 1.64 1.83 2ghiA1 LEU 171 HB3 -0.04 -0.06 -0.17 -0.04 1.64 1.33 2ghiA1 LEU 171 HG -0.00 0.11 -0.02 -0.04 1.64 1.69 2ghiA1 LEU 171 HD13 -0.04 0.02 -0.15 -0.04 0.93 0.72 2ghiA1 LEU 171 HD23 -0.02 -0.05 -0.23 -0.04 0.89 0.56 2ghiA1 LYS 172 H -0.04 0.55 -0.02 -0.55 8.42 8.36 2ghiA1 LYS 172 HA -0.05 0.02 0.51 -0.75 4.32 4.05 2ghiA1 LYS 172 HB2 -0.04 -0.02 0.17 -0.04 1.87 1.93 2ghiA1 LYS 172 HB3 -0.03 0.10 0.08 -0.04 1.79 1.90 2ghiA1 LYS 172 HG2 -0.02 0.02 -0.22 -0.04 1.46 1.20 2ghiA1 LYS 172 HG3 -0.04 -0.05 0.11 -0.04 1.46 1.44 2ghiA1 LYS 172 HD2 -0.02 -0.07 0.06 -0.04 1.69 1.61 2ghiA1 LYS 172 HD3 -0.00 -0.10 -0.00 -0.04 1.68 1.54 2ghiA1 LYS 172 HE2 0.01 0.07 -0.11 -0.04 2.99 2.92 2ghiA1 LYS 172 HE3 -0.00 -0.13 0.04 -0.04 2.99 2.85 2ghiA1 ASP 173 H -0.03 0.21 -0.56 -0.55 8.40 7.48 2ghiA1 ASP 173 HA -0.03 0.03 0.30 -0.75 4.63 4.17 2ghiA1 ASP 173 HB2 -0.03 0.05 -0.05 -0.04 2.71 2.64 2ghiA1 ASP 173 HB3 -0.03 0.02 0.01 -0.04 2.70 2.66 2ghiA1 PRO 174 HA -0.02 0.12 0.44 -0.51 4.44 4.47 2ghiA1 PRO 174 HB2 -0.01 0.11 -0.23 -0.04 2.28 2.11 2ghiA1 PRO 174 HB3 -0.00 0.06 -0.48 -0.04 2.02 1.56 2ghiA1 PRO 174 HG2 -0.02 0.02 -0.23 -0.04 2.03 1.76 2ghiA1 PRO 174 HG3 -0.02 -0.13 -0.09 -0.04 2.03 1.75 2ghiA1 PRO 174 HD2 -0.03 0.07 0.00 -0.04 3.68 3.68 2ghiA1 PRO 174 HD3 -0.03 0.11 -0.06 -0.04 3.65 3.64 2ghiA1 LYS 175 H -0.01 0.24 0.31 -0.55 8.42 8.40 2ghiA1 LYS 175 HA -0.01 0.35 0.96 -0.75 4.32 4.87 2ghiA1 LYS 175 HB2 0.00 -0.09 0.12 -0.04 1.87 1.86 2ghiA1 LYS 175 HB3 0.01 -0.20 0.18 -0.04 1.79 1.74 2ghiA1 LYS 175 HG2 -0.00 -0.05 -0.00 -0.04 1.46 1.36 2ghiA1 LYS 175 HG3 0.00 -0.06 -0.05 -0.04 1.46 1.30 2ghiA1 LYS 175 HD2 -0.02 0.22 -0.34 -0.04 1.69 1.50 2ghiA1 LYS 175 HD3 -0.04 0.03 0.04 -0.04 1.68 1.66 2ghiA1 LYS 175 HE2 -0.03 -0.13 -0.02 -0.04 2.99 2.78 2ghiA1 LYS 175 HE3 -0.01 -0.05 0.18 -0.04 2.99 3.07 2ghiA1 ILE 176 H -0.01 0.63 0.35 -0.55 8.25 8.66 2ghiA1 ILE 176 HA -0.00 0.31 1.03 -0.75 4.18 4.76 2ghiA1 ILE 176 HB -0.01 -0.00 0.12 -0.04 1.89 1.95 2ghiA1 ILE 176 HG12 -0.02 -0.00 -0.00 -0.04 1.49 1.43 2ghiA1 ILE 176 HG13 -0.03 -0.06 -0.23 -0.04 1.21 0.86 2ghiA1 ILE 176 HG23 0.01 -0.03 -0.18 -0.04 0.93 0.70 2ghiA1 ILE 176 HD13 -0.09 -0.02 -0.10 -0.04 0.88 0.63 2ghiA1 VAL 177 H 0.01 0.72 0.35 -0.55 8.24 8.78 2ghiA1 VAL 177 HA -0.01 0.22 1.01 -0.75 4.13 4.59 2ghiA1 VAL 177 HB 0.02 -0.08 -0.03 -0.04 2.12 1.98 2ghiA1 VAL 177 HG13 -0.04 -0.03 -0.23 -0.04 0.97 0.62 2ghiA1 VAL 177 HG23 -0.02 0.05 -0.30 -0.04 0.95 0.64 2ghiA1 ILE 178 H -0.01 0.90 0.34 -0.55 8.25 8.93 2ghiA1 ILE 178 HA 0.06 0.18 0.95 -0.75 4.18 4.61 2ghiA1 ILE 178 HB -0.02 0.00 0.13 -0.04 1.89 1.97 2ghiA1 ILE 178 HG12 0.03 -0.02 -0.08 -0.04 1.49 1.38 2ghiA1 ILE 178 HG13 0.02 0.04 -0.35 -0.04 1.21 0.88 2ghiA1 ILE 178 HG23 0.04 -0.04 -0.11 -0.04 0.93 0.77 2ghiA1 ILE 178 HD13 0.04 -0.02 -0.11 -0.04 0.88 0.74 2ghiA1 PHE 179 H 0.19 0.62 0.24 -0.55 8.34 8.83 2ghiA1 PHE 179 HA 0.05 0.21 0.84 -0.75 4.62 4.97 2ghiA1 PHE 179 HB2 0.04 0.06 -0.19 -0.04 3.15 3.02 2ghiA1 PHE 179 HB3 0.10 -0.10 0.14 -0.04 3.06 3.16 2ghiA1 PHE 179 HD2 0.05 0.10 -0.30 -0.04 7.28 7.09 2ghiA1 PHE 179 HE2 0.02 0.01 -0.13 -0.04 7.38 7.23 2ghiA1 PHE 179 HZ 0.25 -0.02 -0.07 -0.04 7.32 7.44 2ghiA1 ASP 180 H 0.25 0.65 0.20 -0.55 8.40 8.95 2ghiA1 ASP 180 HA 0.12 0.08 0.91 -0.75 4.63 4.99 2ghiA1 ASP 180 HB2 0.13 -0.00 0.14 -0.04 2.71 2.93 2ghiA1 ASP 180 HB3 0.16 -0.09 0.09 -0.04 2.70 2.82 2ghiA1 GLU 181 H -0.03 0.56 0.27 -0.55 8.60 8.85 2ghiA1 GLU 181 HA -0.15 0.11 0.46 -0.75 4.29 3.95 2ghiA1 GLU 181 HB2 -1.03 -0.08 0.08 -0.04 2.09 1.01 2ghiA1 GLU 181 HB3 -0.62 0.12 0.04 -0.04 1.99 1.48 2ghiA1 GLU 181 HG2 -0.37 0.02 0.06 -0.04 2.34 2.01 2ghiA1 GLU 181 HG3 -0.17 0.20 0.35 -0.04 2.34 2.67 2ghiA1 ALA 182 H -0.04 0.21 0.08 -0.55 8.40 8.11 2ghiA1 ALA 182 HA -0.05 0.15 0.73 -0.75 4.34 4.42 2ghiA1 ALA 182 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 2ghiA1 THR 183 H -0.23 0.04 -0.11 -0.55 8.28 7.43 2ghiA1 THR 183 HA -0.07 0.11 0.64 -0.75 4.39 4.32 2ghiA1 THR 183 HB -0.09 -0.05 -0.04 -0.04 4.32 4.09 2ghiA1 THR 183 HG23 -0.41 0.04 -0.04 -0.04 1.22 0.77 2ghiA1 SER 184 H -0.04 0.18 0.17 -0.55 8.46 8.23 2ghiA1 SER 184 HA -0.05 0.22 0.82 -0.75 4.49 4.73 2ghiA1 SER 184 HB2 -0.03 0.12 -0.02 -0.04 3.95 3.98 2ghiA1 SER 184 HB3 -0.02 -0.01 0.17 -0.04 3.93 4.03 2ghiA1 SER 185 H -0.04 0.24 0.12 -0.55 8.46 8.23 2ghiA1 SER 185 HA -0.04 0.17 0.64 -0.75 4.49 4.50 2ghiA1 SER 185 HB2 -0.05 0.09 0.14 -0.04 3.95 4.09 2ghiA1 SER 185 HB3 -0.06 -0.01 0.05 -0.04 3.93 3.87 2ghiA1 LEU 186 H -0.03 -0.02 -0.32 -0.55 8.37 7.46 2ghiA1 LEU 186 HA -0.02 0.21 0.71 -0.75 4.35 4.50 2ghiA1 LEU 186 HB2 -0.02 -0.07 0.03 -0.04 1.64 1.55 2ghiA1 LEU 186 HB3 -0.01 0.05 0.06 -0.04 1.64 1.69 2ghiA1 LEU 186 HG -0.02 -0.06 0.02 -0.04 1.64 1.53 2ghiA1 LEU 186 HD13 -0.01 0.01 0.02 -0.04 0.93 0.90 2ghiA1 LEU 186 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 2ghiA1 ASP 187 H -0.01 0.27 -0.30 -0.55 8.40 7.81 2ghiA1 ASP 187 HA -0.00 0.18 0.82 -0.75 4.63 4.88 2ghiA1 ASP 187 HB2 0.00 0.15 -0.22 -0.04 2.71 2.60 2ghiA1 ASP 187 HB3 0.01 -0.07 0.11 -0.04 2.70 2.71 2ghiA1 SER 188 H 0.00 0.27 0.09 -0.55 8.46 8.28 2ghiA1 SER 188 HA 0.02 0.07 0.47 -0.75 4.49 4.29 2ghiA1 SER 188 HB2 0.01 0.05 0.12 -0.04 3.95 4.09 2ghiA1 SER 188 HB3 -0.00 0.07 0.13 -0.04 3.93 4.08 2ghiA1 LYS 189 H 0.04 0.11 -0.23 -0.55 8.42 7.79 2ghiA1 LYS 189 HA 0.15 0.12 0.64 -0.75 4.32 4.48 2ghiA1 LYS 189 HB2 0.05 0.04 0.09 -0.04 1.87 2.02 2ghiA1 LYS 189 HB3 0.07 -0.01 0.03 -0.04 1.79 1.84 2ghiA1 LYS 189 HG2 0.17 -0.03 -0.09 -0.04 1.46 1.47 2ghiA1 LYS 189 HG3 0.20 0.04 0.06 -0.04 1.46 1.72 2ghiA1 LYS 189 HD2 0.07 0.01 0.00 -0.04 1.69 1.73 2ghiA1 LYS 189 HD3 0.08 -0.01 -0.04 -0.04 1.68 1.67 2ghiA1 LYS 189 HE2 0.15 0.02 -0.01 -0.04 2.99 3.10 2ghiA1 LYS 189 HE3 0.12 0.02 -0.00 -0.04 2.99 3.09 2ghiA1 THR 190 H 0.05 0.35 -0.09 -0.55 8.28 8.05 2ghiA1 THR 190 HA 0.07 0.08 0.50 -0.75 4.39 4.29 2ghiA1 THR 190 HB 0.02 0.04 0.19 -0.04 4.32 4.53 2ghiA1 THR 190 HG23 0.02 0.01 0.16 -0.04 1.22 1.36 2ghiA1 GLU 191 H 0.06 0.22 -0.16 -0.55 8.60 8.18 2ghiA1 GLU 191 HA 0.12 0.02 0.53 -0.75 4.29 4.20 2ghiA1 TYR 192 H 0.22 0.31 -0.14 -0.55 8.29 8.13 2ghiA1 TYR 192 HA 0.06 0.06 0.52 -0.75 4.56 4.44 2ghiA1 TYR 192 HB2 0.03 -0.00 0.10 -0.04 3.06 3.15 2ghiA1 TYR 192 HB3 0.04 0.02 0.24 -0.04 2.98 3.23 2ghiA1 TYR 192 HD2 0.03 -0.01 0.01 -0.04 7.15 7.14 2ghiA1 TYR 192 HE2 0.02 0.01 -0.02 -0.04 6.85 6.81 2ghiA1 LEU 193 H 0.12 0.64 -0.02 -0.55 8.37 8.56 2ghiA1 LEU 193 HA -0.19 0.05 0.52 -0.75 4.35 3.98 2ghiA1 LEU 193 HB2 0.08 0.04 0.23 -0.04 1.64 1.94 2ghiA1 LEU 193 HB3 0.04 0.06 0.02 -0.04 1.64 1.71 2ghiA1 LEU 193 HG 0.13 0.10 0.06 -0.04 1.64 1.89 2ghiA1 LEU 193 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.91 2ghiA1 LEU 193 HD23 -0.00 0.01 0.04 -0.04 0.89 0.89 2ghiA1 PHE 194 H 0.19 0.60 0.02 -0.55 8.34 8.60 2ghiA1 PHE 194 HA 0.05 0.03 0.44 -0.75 4.62 4.39 2ghiA1 PHE 194 HB2 -0.03 -0.01 0.16 -0.04 3.15 3.23 2ghiA1 PHE 194 HB3 -0.04 0.16 0.25 -0.04 3.06 3.38 2ghiA1 PHE 194 HD2 -0.14 0.04 0.02 -0.04 7.28 7.16 2ghiA1 PHE 194 HE2 -1.23 0.13 -0.05 -0.04 7.38 6.18 2ghiA1 PHE 194 HZ -0.46 0.01 -0.08 -0.04 7.32 6.76 2ghiA1 GLN 195 H 0.05 0.56 -0.13 -0.55 8.47 8.40 2ghiA1 GLN 195 HA -0.33 -0.02 0.37 -0.75 4.36 3.62 2ghiA1 GLN 195 HB2 0.04 0.15 0.20 -0.04 2.15 2.50 2ghiA1 GLN 195 HB3 -0.05 0.05 -0.02 -0.04 2.02 1.95 2ghiA1 GLN 195 HG2 0.04 -0.03 0.00 -0.04 2.40 2.37 2ghiA1 GLN 195 HG3 -0.04 -0.01 0.02 -0.04 2.39 2.31 2ghiA1 GLN 195 HE21 -0.03 0.09 0.01 -0.04 6.97 7.00 2ghiA1 GLN 195 HE22 -0.13 -0.02 0.00 -0.04 7.69 7.51 2ghiA1 LYS 196 H -0.21 0.49 -0.15 -0.55 8.42 8.00 2ghiA1 LYS 196 HA -0.13 -0.02 0.55 -0.75 4.32 3.96 2ghiA1 LYS 196 HB2 -0.22 0.17 0.24 -0.04 1.87 2.02 2ghiA1 LYS 196 HB3 -0.15 -0.02 0.06 -0.04 1.79 1.64 2ghiA1 LYS 196 HG2 -0.44 -0.06 0.11 -0.04 1.46 1.03 2ghiA1 LYS 196 HG3 -0.88 -0.03 0.03 -0.04 1.46 0.54 2ghiA1 LYS 196 HD2 -0.33 -0.07 0.01 -0.04 1.69 1.25 2ghiA1 LYS 196 HD3 -0.18 -0.00 0.03 -0.04 1.68 1.49 2ghiA1 LYS 196 HE2 -0.08 0.04 0.07 -0.04 2.99 2.98 2ghiA1 LYS 196 HE3 -0.09 -0.02 0.03 -0.04 2.99 2.87 2ghiA1 ALA 197 H -0.09 0.56 -0.08 -0.55 8.40 8.25 2ghiA1 ALA 197 HA -0.03 0.16 0.56 -0.75 4.34 4.28 2ghiA1 ALA 197 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 2ghiA1 VAL 198 H -0.26 0.75 0.13 -0.55 8.24 8.31 2ghiA1 VAL 198 HA -0.04 -0.01 0.36 -0.75 4.13 3.69 2ghiA1 VAL 198 HB -0.41 0.04 0.12 -0.04 2.12 1.84 2ghiA1 VAL 198 HG13 -0.14 -0.01 -0.21 -0.04 0.97 0.58 2ghiA1 VAL 198 HG23 -0.87 -0.00 -0.05 -0.04 0.95 -0.02 2ghiA1 GLU 199 H -0.11 0.62 -0.28 -0.55 8.60 8.28 2ghiA1 GLU 199 HA -0.05 -0.03 0.41 -0.75 4.29 3.87 2ghiA1 GLU 199 HB2 -0.06 0.18 0.16 -0.04 2.09 2.33 2ghiA1 GLU 199 HB3 -0.03 -0.06 0.02 -0.04 1.99 1.88 2ghiA1 GLU 199 HG2 -0.04 -0.08 0.03 -0.04 2.34 2.21 2ghiA1 GLU 199 HG3 -0.07 0.22 0.08 -0.04 2.34 2.52 2ghiA1 ASP 200 H -0.04 0.35 -0.23 -0.55 8.40 7.93 2ghiA1 ASP 200 HA -0.02 0.06 0.62 -0.75 4.63 4.54 2ghiA1 ASP 200 HB2 -0.03 0.12 0.18 -0.04 2.71 2.95 2ghiA1 ASP 200 HB3 -0.02 -0.01 -0.04 -0.04 2.70 2.59 2ghiA1 LEU 201 H -0.02 0.69 0.07 -0.55 8.37 8.55 2ghiA1 LEU 201 HA -0.02 0.07 0.40 -0.75 4.35 4.04 2ghiA1 LEU 201 HB2 0.00 0.09 0.02 -0.04 1.64 1.71 2ghiA1 LEU 201 HB3 0.02 -0.03 -0.19 -0.04 1.64 1.41 2ghiA1 LEU 201 HG -0.05 -0.05 -0.15 -0.04 1.64 1.35 2ghiA1 LEU 201 HD13 -0.08 0.02 -0.07 -0.04 0.93 0.75 2ghiA1 LEU 201 HD23 -0.11 -0.03 -0.18 -0.04 0.89 0.53 2ghiA1 ARG 202 H -0.02 0.59 -0.30 -0.55 8.46 8.18 2ghiA1 ARG 202 HA 0.00 0.01 0.18 -0.75 4.34 3.77 2ghiA1 ARG 202 HB2 -0.01 -0.12 0.01 -0.04 1.90 1.74 2ghiA1 ARG 202 HB3 -0.02 0.21 0.06 -0.04 1.80 2.01 2ghiA1 ARG 202 HG2 -0.00 0.16 -0.38 -0.04 1.67 1.41 2ghiA1 ARG 202 HG3 -0.00 -0.09 -0.13 -0.04 1.67 1.41 2ghiA1 ARG 202 HD2 -0.03 0.08 0.13 -0.04 3.22 3.36 2ghiA1 ARG 202 HD3 -0.01 -0.08 0.01 -0.04 3.22 3.09 2ghiA1 LYS 203 H -0.01 0.30 -0.66 -0.55 8.42 7.50 2ghiA1 LYS 203 HA 0.01 -0.13 0.18 -0.75 4.32 3.63 2ghiA1 LYS 203 HB2 -0.00 0.09 0.20 -0.04 1.87 2.11 2ghiA1 LYS 203 HB3 -0.00 0.05 0.17 -0.04 1.79 1.96 2ghiA1 ASN 204 H 0.04 0.03 0.33 -0.55 8.53 8.39 2ghiA1 ASN 204 HA 0.10 -0.03 0.48 -0.75 4.76 4.57 2ghiA1 ASN 204 HB2 -0.01 0.18 -0.04 -0.04 2.88 2.97 2ghiA1 ASN 204 HB3 -0.02 0.26 0.43 -0.04 2.79 3.42 2ghiA1 ASN 204 HD21 0.07 -0.14 -0.00 -0.04 7.03 6.91 2ghiA1 ASN 204 HD22 -0.01 0.07 -0.03 -0.04 7.74 7.72 2ghiA1 ARG 205 H 0.02 0.50 0.05 -0.55 8.46 8.49 2ghiA1 ARG 205 HA 0.01 0.10 0.80 -0.75 4.34 4.50 2ghiA1 ARG 205 HB2 0.00 0.05 -0.27 -0.04 1.90 1.64 2ghiA1 ARG 205 HB3 0.00 -0.11 -0.26 -0.04 1.80 1.40 2ghiA1 ARG 205 HG2 -0.01 0.06 -0.04 -0.04 1.67 1.63 2ghiA1 ARG 205 HG3 -0.01 0.10 -0.61 -0.04 1.67 1.11 2ghiA1 ARG 205 HD2 -0.01 0.22 -0.15 -0.04 3.22 3.24 2ghiA1 ARG 205 HD3 -0.01 -0.18 -0.37 -0.04 3.22 2.62 2ghiA1 THR 206 H 0.01 0.69 0.42 -0.55 8.28 8.85 2ghiA1 THR 206 HA 0.00 0.27 1.02 -0.75 4.39 4.93 2ghiA1 THR 206 HB -0.01 0.01 0.32 -0.04 4.32 4.60 2ghiA1 THR 206 HG23 -0.03 -0.00 -0.05 -0.04 1.22 1.10 2ghiA1 LEU 207 H 0.00 0.62 0.34 -0.55 8.37 8.79 2ghiA1 LEU 207 HA 0.03 0.27 0.94 -0.75 4.35 4.83 2ghiA1 LEU 207 HB2 0.02 0.14 -0.26 -0.04 1.64 1.50 2ghiA1 LEU 207 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 2ghiA1 LEU 207 HG 0.06 -0.13 -0.47 -0.04 1.64 1.05 2ghiA1 LEU 207 HD13 0.16 0.03 -0.23 -0.04 0.93 0.86 2ghiA1 LEU 207 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 2ghiA1 ILE 208 H 0.03 0.79 0.40 -0.55 8.25 8.92 2ghiA1 ILE 208 HA -0.02 0.27 1.09 -0.75 4.18 4.77 2ghiA1 ILE 208 HB 0.01 0.01 0.21 -0.04 1.89 2.08 2ghiA1 ILE 208 HG12 -0.08 -0.04 -0.07 -0.04 1.49 1.26 2ghiA1 ILE 208 HG13 -0.02 0.02 -0.30 -0.04 1.21 0.87 2ghiA1 ILE 208 HG23 -0.05 -0.04 -0.26 -0.04 0.93 0.53 2ghiA1 ILE 208 HD13 0.01 -0.00 -0.12 -0.04 0.88 0.72 2ghiA1 ILE 209 H -0.01 0.64 0.33 -0.55 8.25 8.66 2ghiA1 ILE 209 HA 0.09 0.34 1.02 -0.75 4.18 4.88 2ghiA1 ILE 209 HB 0.02 -0.08 0.09 -0.04 1.89 1.87 2ghiA1 ILE 209 HG12 0.07 0.05 -0.11 -0.04 1.49 1.46 2ghiA1 ILE 209 HG13 0.07 -0.03 -0.42 -0.04 1.21 0.79 2ghiA1 ILE 209 HG23 0.03 -0.00 -0.19 -0.04 0.93 0.72 2ghiA1 ILE 209 HD13 0.03 0.00 -0.11 -0.04 0.88 0.76 2ghiA1 ILE 210 H 0.03 0.30 0.05 -0.55 8.25 8.09 2ghiA1 ILE 210 HA -0.11 0.20 0.95 -0.75 4.18 4.47 2ghiA1 ILE 210 HB 0.02 -0.05 0.18 -0.04 1.89 1.99 2ghiA1 ILE 210 HG12 -0.02 0.01 -0.12 -0.04 1.49 1.32 2ghiA1 ILE 210 HG13 -0.03 0.00 -0.13 -0.04 1.21 1.01 2ghiA1 ILE 210 HG23 -0.15 -0.01 -0.14 -0.04 0.93 0.59 2ghiA1 ILE 210 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.77 2ghiA1 ALA 211 H -0.17 0.55 0.15 -0.55 8.40 8.39 2ghiA1 ALA 211 HA -0.22 0.06 0.79 -0.75 4.34 4.21 2ghiA1 ALA 211 HB3 -0.07 0.01 -0.16 -0.04 1.41 1.15 2ghiA1 HIS 212 H -0.08 0.04 0.19 -0.55 8.41 8.01 2ghiA1 HIS 212 HA -0.02 0.18 0.82 -0.75 4.63 4.85 2ghiA1 HIS 212 HB2 -0.07 0.01 0.10 -0.04 3.26 3.27 2ghiA1 HIS 212 HB3 -0.03 -0.01 0.08 -0.04 3.20 3.20 2ghiA1 HIS 212 HD2 -0.07 0.39 0.12 -0.04 6.97 7.37 2ghiA1 HIS 212 HE1 0.01 -0.09 -0.09 -0.04 7.75 7.54 2ghiA1 ARG 213 H -0.03 0.03 0.12 -0.55 8.46 8.02 2ghiA1 ARG 213 HA -0.05 0.23 0.92 -0.75 4.34 4.68 2ghiA1 ARG 213 HB2 -0.09 -0.03 0.11 -0.04 1.90 1.85 2ghiA1 ARG 213 HB3 -0.09 -0.02 -0.00 -0.04 1.80 1.65 2ghiA1 ARG 213 HG2 -0.07 0.09 -0.01 -0.04 1.67 1.64 2ghiA1 ARG 213 HG3 -0.03 0.02 -0.26 -0.04 1.67 1.36 2ghiA1 ARG 213 HD2 -0.06 -0.01 -0.07 -0.04 3.22 3.03 2ghiA1 ARG 213 HD3 -0.06 0.12 -0.10 -0.04 3.22 3.13 2ghiA1 LEU 214 H -0.05 0.29 0.02 -0.55 8.37 8.08 2ghiA1 LEU 214 HA 0.11 0.07 0.10 -0.75 4.35 3.87 2ghiA1 LEU 214 HB2 -0.01 0.05 0.04 -0.04 1.64 1.68 2ghiA1 LEU 214 HB3 0.51 0.05 -0.10 -0.04 1.64 2.05 2ghiA1 LEU 214 HG 0.13 0.01 -0.08 -0.04 1.64 1.66 2ghiA1 LEU 214 HD13 0.04 0.00 -0.19 -0.04 0.93 0.75 2ghiA1 LEU 214 HD23 -0.12 0.02 -0.13 -0.04 0.89 0.63 2ghiA1 SER 215 H -0.07 0.11 -0.36 -0.55 8.46 7.59 2ghiA1 SER 215 HA 0.35 0.10 0.36 -0.75 4.49 4.55 2ghiA1 SER 215 HB2 0.01 0.06 0.01 -0.04 3.95 3.99 2ghiA1 SER 215 HB3 -0.25 0.08 0.02 -0.04 3.93 3.74 2ghiA1 THR 216 H -0.00 0.38 -0.26 -0.55 8.28 7.84 2ghiA1 THR 216 HA 0.10 0.11 0.50 -0.75 4.39 4.35 2ghiA1 THR 216 HB -0.13 0.03 0.11 -0.04 4.32 4.28 2ghiA1 THR 216 HG23 -0.23 -0.03 0.03 -0.04 1.22 0.95 2ghiA1 ILE 217 H 0.13 0.32 -0.63 -0.55 8.25 7.52 2ghiA1 ILE 217 HA 0.08 0.17 0.39 -0.75 4.18 4.06 2ghiA1 ILE 217 HB 0.08 -0.05 -0.11 -0.04 1.89 1.77 2ghiA1 ILE 217 HG12 0.02 -0.03 -0.09 -0.04 1.49 1.35 2ghiA1 ILE 217 HG13 0.03 -0.01 0.01 -0.04 1.21 1.20 2ghiA1 ILE 217 HG23 0.17 0.04 -0.13 -0.04 0.93 0.96 2ghiA1 ILE 217 HD13 0.06 0.04 -0.27 -0.04 0.88 0.67 2ghiA1 SER 218 H 0.07 0.26 -0.05 -0.55 8.46 8.19 2ghiA1 SER 218 HA -0.11 0.02 0.15 -0.75 4.49 3.81 2ghiA1 SER 218 HB2 -1.21 -0.04 0.09 -0.04 3.95 2.75 2ghiA1 SER 218 HB3 -0.13 0.02 0.10 -0.04 3.93 3.87 2ghiA1 SER 219 H -0.01 0.10 -0.40 -0.55 8.46 7.61 2ghiA1 SER 219 HA -0.03 0.21 0.91 -0.75 4.49 4.83 2ghiA1 SER 219 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 2ghiA1 SER 219 HB3 -0.02 -0.03 -0.04 -0.04 3.93 3.80 2ghiA1 ALA 220 H -0.00 0.44 -0.26 -0.55 8.40 8.03 2ghiA1 ALA 220 HA -0.01 0.02 0.43 -0.75 4.34 4.03 2ghiA1 ALA 220 HB3 -0.01 -0.01 0.00 -0.04 1.41 1.35 2ghiA1 GLU 221 H -0.01 0.13 0.28 -0.55 8.60 8.45 2ghiA1 GLU 221 HA -0.02 0.03 0.41 -0.75 4.29 3.96 2ghiA1 GLU 221 HB2 -0.01 0.06 0.30 -0.04 2.09 2.40 2ghiA1 GLU 221 HB3 -0.00 -0.01 0.12 -0.04 1.99 2.05 2ghiA1 GLU 221 HG2 -0.00 0.01 0.12 -0.04 2.34 2.43 2ghiA1 GLU 221 HG3 -0.01 0.02 0.14 -0.04 2.34 2.46 2ghiA1 SER 222 H -0.03 0.17 -0.28 -0.55 8.46 7.77 2ghiA1 SER 222 HA -0.05 0.06 0.50 -0.75 4.49 4.25 2ghiA1 SER 222 HB2 -0.01 0.10 -0.14 -0.04 3.95 3.86 2ghiA1 SER 222 HB3 -0.04 -0.02 0.10 -0.04 3.93 3.93 2ghiA1 ILE 223 H -0.10 0.76 0.34 -0.55 8.25 8.70 2ghiA1 ILE 223 HA -0.08 0.20 1.18 -0.75 4.18 4.73 2ghiA1 ILE 223 HB -0.24 0.04 0.07 -0.04 1.89 1.72 2ghiA1 ILE 223 HG12 -0.01 -0.01 -0.05 -0.04 1.49 1.38 2ghiA1 ILE 223 HG13 -0.07 0.01 -0.33 -0.04 1.21 0.78 2ghiA1 ILE 223 HG23 -0.08 -0.03 -0.29 -0.04 0.93 0.48 2ghiA1 ILE 223 HD13 -0.07 -0.02 -0.14 -0.04 0.88 0.61 2ghiA1 ILE 224 H -0.11 0.77 0.38 -0.55 8.25 8.73 2ghiA1 ILE 224 HA -0.09 0.24 1.19 -0.75 4.18 4.77 2ghiA1 ILE 224 HB -0.23 -0.01 0.16 -0.04 1.89 1.76 2ghiA1 ILE 224 HG12 -0.10 0.04 -0.06 -0.04 1.49 1.32 2ghiA1 ILE 224 HG13 -0.16 -0.06 -0.31 -0.04 1.21 0.64 2ghiA1 ILE 224 HG23 -0.13 -0.00 -0.14 -0.04 0.93 0.61 2ghiA1 ILE 224 HD13 -0.47 0.00 -0.12 -0.04 0.88 0.26 2ghiA1 LEU 225 H -0.04 0.62 0.32 -0.55 8.37 8.73 2ghiA1 LEU 225 HA -0.01 0.17 0.83 -0.75 4.35 4.58 2ghiA1 LEU 225 HB2 0.07 -0.02 -0.09 -0.04 1.64 1.55 2ghiA1 LEU 225 HB3 0.01 -0.02 0.16 -0.04 1.64 1.75 2ghiA1 LEU 225 HG 0.01 0.02 -0.34 -0.04 1.64 1.29 2ghiA1 LEU 225 HD13 -0.02 0.03 -0.18 -0.04 0.93 0.73 2ghiA1 LEU 225 HD23 0.08 -0.02 -0.16 -0.04 0.89 0.75 2ghiA1 LEU 226 H -0.02 0.67 0.39 -0.55 8.37 8.87 2ghiA1 LEU 226 HA 0.01 0.23 0.89 -0.75 4.35 4.72 2ghiA1 LEU 226 HB2 -0.01 0.02 0.04 -0.04 1.64 1.64 2ghiA1 LEU 226 HB3 0.02 -0.01 -0.18 -0.04 1.64 1.43 2ghiA1 LEU 226 HG 0.01 0.05 -0.39 -0.04 1.64 1.28 2ghiA1 LEU 226 HD13 -0.06 -0.04 -0.29 -0.04 0.93 0.50 2ghiA1 LEU 226 HD23 0.03 0.00 -0.34 -0.04 0.89 0.55 2ghiA1 ASN 227 H 0.03 1.19 0.34 -0.55 8.53 9.54 2ghiA1 ASN 227 HA 0.04 -0.01 0.64 -0.75 4.76 4.68 2ghiA1 ASN 227 HB2 0.02 -0.05 -0.00 -0.04 2.88 2.81 2ghiA1 ASN 227 HB3 0.03 0.07 0.13 -0.04 2.79 2.98 2ghiA1 ASN 227 HD21 0.09 0.02 0.02 -0.04 7.03 7.12 2ghiA1 ASN 227 HD22 0.06 -0.05 0.04 -0.04 7.74 7.74 2ghiA1 LYS 228 H 0.06 0.08 0.03 -0.55 8.42 8.03 2ghiA1 LYS 228 HA 0.05 0.09 0.25 -0.75 4.32 3.96 2ghiA1 LYS 228 HB2 0.03 0.08 -0.05 -0.04 1.87 1.89 2ghiA1 LYS 228 HB3 0.02 0.06 0.15 -0.04 1.79 1.98 2ghiA1 LYS 228 HG2 0.03 0.02 0.02 -0.04 1.46 1.49 2ghiA1 LYS 228 HG3 0.05 -0.12 -0.07 -0.04 1.46 1.28 2ghiA1 LYS 228 HD2 -0.00 0.04 0.00 -0.04 1.69 1.68 2ghiA1 LYS 228 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2ghiA1 LYS 228 HE2 0.02 0.02 -0.09 -0.04 2.99 2.91 2ghiA1 LYS 228 HE3 0.01 0.03 -0.02 -0.04 2.99 2.96 2ghiA1 GLY 229 H 0.05 0.22 -0.18 -0.55 8.43 7.97 2ghiA1 GLY 229 HA2 0.08 0.20 0.43 -0.51 4.01 4.21 2ghiA1 GLY 229 HA3 0.07 0.10 0.25 -0.51 4.01 3.91 2ghiA1 LYS 230 H 0.05 0.50 -0.48 -0.55 8.42 7.93 2ghiA1 LYS 230 HA 0.06 0.21 0.89 -0.75 4.32 4.72 2ghiA1 LYS 230 HB2 0.04 0.09 0.07 -0.04 1.87 2.02 2ghiA1 LYS 230 HB3 0.04 0.06 -0.11 -0.04 1.79 1.73 2ghiA1 LYS 230 HG2 0.04 0.02 0.00 -0.04 1.46 1.48 2ghiA1 LYS 230 HG3 0.05 0.00 -0.10 -0.04 1.46 1.37 2ghiA1 LYS 230 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 2ghiA1 LYS 230 HD3 0.04 0.06 -0.01 -0.04 1.68 1.72 2ghiA1 LYS 230 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.93 2ghiA1 LYS 230 HE3 0.03 0.01 -0.02 -0.04 2.99 2.98 2ghiA1 ILE 231 H 0.06 0.25 0.16 -0.55 8.25 8.16 2ghiA1 ILE 231 HA 0.02 0.12 0.72 -0.75 4.18 4.27 2ghiA1 ILE 231 HB 0.06 0.05 0.23 -0.04 1.89 2.19 2ghiA1 ILE 231 HG12 0.01 -0.03 -0.09 -0.04 1.49 1.34 2ghiA1 ILE 231 HG13 0.09 -0.01 0.00 -0.04 1.21 1.24 2ghiA1 ILE 231 HG23 0.02 0.01 -0.13 -0.04 0.93 0.79 2ghiA1 ILE 231 HD13 0.15 0.01 -0.04 -0.04 0.88 0.97 2ghiA1 VAL 232 H 0.01 0.42 0.34 -0.55 8.24 8.47 2ghiA1 VAL 232 HA 0.02 0.28 1.04 -0.75 4.13 4.71 2ghiA1 VAL 232 HB 0.02 -0.03 0.09 -0.04 2.12 2.16 2ghiA1 VAL 232 HG13 0.03 0.03 -0.08 -0.04 0.97 0.91 2ghiA1 VAL 232 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.83 2ghiA1 GLU 233 H -0.00 0.29 0.26 -0.55 8.60 8.60 2ghiA1 GLU 233 HA -0.01 0.22 0.69 -0.75 4.29 4.43 2ghiA1 GLU 233 HB2 -0.02 -0.10 -0.05 -0.04 2.09 1.88 2ghiA1 GLU 233 HB3 -0.03 0.04 0.06 -0.04 1.99 2.02 2ghiA1 GLU 233 HG2 0.01 0.27 -0.10 -0.04 2.34 2.48 2ghiA1 GLU 233 HG3 0.02 -0.12 -0.52 -0.04 2.34 1.68 2ghiA1 LYS 234 H -0.04 0.30 0.17 -0.55 8.42 8.29 2ghiA1 LYS 234 HA -0.07 0.33 1.04 -0.75 4.32 4.86 2ghiA1 LYS 234 HB2 -0.01 -0.01 -0.24 -0.04 1.87 1.57 2ghiA1 LYS 234 HB3 -0.01 -0.00 0.08 -0.04 1.79 1.82 2ghiA1 LYS 234 HG2 -0.02 0.00 -0.07 -0.04 1.46 1.34 2ghiA1 LYS 234 HG3 -0.04 0.01 0.04 -0.04 1.46 1.43 2ghiA1 LYS 234 HD2 0.04 -0.00 -0.01 -0.04 1.69 1.67 2ghiA1 LYS 234 HD3 0.06 -0.01 0.01 -0.04 1.68 1.69 2ghiA1 LYS 234 HE2 0.06 -0.03 0.03 -0.04 2.99 3.01 2ghiA1 LYS 234 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 2ghiA1 GLY 235 H -0.12 0.62 0.40 -0.55 8.43 8.79 2ghiA1 GLY 235 HA2 -0.06 0.09 0.25 -0.51 4.01 3.78 2ghiA1 GLY 235 HA3 -0.09 0.07 0.77 -0.51 4.01 4.24 2ghiA1 THR 236 H -0.09 0.10 0.21 -0.55 8.28 7.95 2ghiA1 THR 236 HA -0.09 0.29 0.65 -0.75 4.39 4.49 2ghiA1 THR 236 HB -0.04 0.14 0.14 -0.04 4.32 4.52 2ghiA1 THR 236 HG23 -0.04 0.08 0.08 -0.04 1.22 1.30 2ghiA1 HIS 237 H -0.02 0.39 0.14 -0.55 8.41 8.38 2ghiA1 HIS 237 HA -0.37 0.02 0.33 -0.75 4.63 3.84 2ghiA1 HIS 237 HB2 -0.13 0.16 0.22 -0.04 3.26 3.47 2ghiA1 HIS 237 HB3 -0.15 0.01 0.20 -0.04 3.20 3.23 2ghiA1 HIS 237 HD2 -0.22 0.01 -0.10 -0.04 6.97 6.61 2ghiA1 HIS 237 HE1 -3.66 -0.00 -0.08 -0.04 7.75 3.96 2ghiA1 LYS 238 H -0.06 0.17 -0.07 -0.55 8.42 7.92 2ghiA1 LYS 238 HA -0.23 0.10 0.40 -0.75 4.32 3.84 2ghiA1 LYS 238 HB2 -0.06 -0.03 0.10 -0.04 1.87 1.85 2ghiA1 LYS 238 HB3 -0.07 0.06 -0.08 -0.04 1.79 1.66 2ghiA1 LYS 238 HG2 -0.05 0.01 0.04 -0.04 1.46 1.42 2ghiA1 LYS 238 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 2ghiA1 LYS 238 HD2 -0.03 0.01 -0.00 -0.04 1.69 1.63 2ghiA1 LYS 238 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 2ghiA1 LYS 238 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 2ghiA1 LYS 238 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 2ghiA1 ASP 239 H -0.11 0.07 -0.18 -0.55 8.40 7.63 2ghiA1 ASP 239 HA -0.08 0.10 0.48 -0.75 4.63 4.37 2ghiA1 ASP 239 HB2 -0.10 -0.03 0.15 -0.04 2.71 2.68 2ghiA1 ASP 239 HB3 -0.08 0.07 0.05 -0.04 2.70 2.70 2ghiA1 LEU 240 H -0.24 0.51 -0.21 -0.55 8.37 7.89 2ghiA1 LEU 240 HA -0.13 0.03 0.32 -0.75 4.35 3.82 2ghiA1 LEU 240 HB2 -0.68 0.13 -0.05 -0.04 1.64 1.00 2ghiA1 LEU 240 HB3 -0.38 -0.16 -0.15 -0.04 1.64 0.91 2ghiA1 LEU 240 HG -0.36 0.17 -0.34 -0.04 1.64 1.07 2ghiA1 LEU 240 HD13 -0.69 0.00 -0.22 -0.04 0.93 -0.02 2ghiA1 LEU 240 HD23 -0.14 -0.04 -0.30 -0.04 0.89 0.37 2ghiA1 LEU 241 H -0.24 0.55 -0.19 -0.55 8.37 7.94 2ghiA1 LEU 241 HA -0.04 -0.05 0.55 -0.75 4.35 4.07 2ghiA1 LEU 241 HB2 -0.27 0.13 0.16 -0.04 1.64 1.61 2ghiA1 LEU 241 HB3 -0.17 0.01 -0.03 -0.04 1.64 1.41 2ghiA1 LEU 241 HG -0.65 0.09 -0.00 -0.04 1.64 1.03 2ghiA1 LEU 241 HD13 -0.67 -0.01 -0.06 -0.04 0.93 0.15 2ghiA1 LEU 241 HD23 -0.34 -0.03 -0.05 -0.04 0.89 0.43 2ghiA1 LYS 242 H -0.11 0.51 -0.02 -0.55 8.42 8.25 2ghiA1 LYS 242 HA -0.04 0.04 0.44 -0.75 4.32 4.01 2ghiA1 LYS 242 HB2 -0.06 0.03 0.14 -0.04 1.87 1.94 2ghiA1 LYS 242 HB3 -0.06 0.12 0.14 -0.04 1.79 1.96 2ghiA1 LYS 242 HG2 -0.03 0.02 -0.17 -0.04 1.46 1.24 2ghiA1 LYS 242 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.41 2ghiA1 LYS 242 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.58 2ghiA1 LYS 242 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.58 2ghiA1 LYS 242 HE2 -0.06 0.01 -0.10 -0.04 2.99 2.80 2ghiA1 LYS 242 HE3 -0.04 -0.04 -0.05 -0.04 2.99 2.82 2ghiA1 LEU 243 H -0.05 0.34 -0.34 -0.55 8.37 7.78 2ghiA1 LEU 243 HA -0.02 0.05 0.50 -0.75 4.35 4.14 2ghiA1 LEU 243 HB2 -0.04 0.08 0.11 -0.04 1.64 1.75 2ghiA1 LEU 243 HB3 -0.02 0.10 0.08 -0.04 1.64 1.76 2ghiA1 LEU 243 HG 0.00 -0.08 -0.10 -0.04 1.64 1.42 2ghiA1 LEU 243 HD13 -0.01 0.02 0.07 -0.04 0.93 0.96 2ghiA1 LEU 243 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 2ghiA1 ASN 244 H -0.01 0.31 -0.51 -0.55 8.53 7.77 2ghiA1 ASN 244 HA 0.02 -0.00 0.33 -0.75 4.76 4.35 2ghiA1 ASN 244 HB2 0.00 0.08 -0.25 -0.04 2.88 2.68 2ghiA1 ASN 244 HB3 0.01 0.12 0.09 -0.04 2.79 2.97 2ghiA1 ASN 244 HD21 0.02 -0.06 0.00 -0.04 7.03 6.96 2ghiA1 ASN 244 HD22 0.02 0.11 0.06 -0.04 7.74 7.88 2ghiA1 GLY 245 H 0.04 0.02 -0.26 -0.55 8.43 7.68 2ghiA1 GLY 245 HA2 0.03 0.29 0.69 -0.51 4.01 4.51 2ghiA1 GLY 245 HA3 0.03 -0.03 0.30 -0.51 4.01 3.81 2ghiA1 GLU 246 H 0.05 0.21 0.11 -0.55 8.60 8.42 2ghiA1 GLU 246 HA 0.05 0.12 0.44 -0.75 4.29 4.15 2ghiA1 GLU 246 HB2 0.04 -0.00 0.06 -0.04 2.09 2.15 2ghiA1 GLU 246 HB3 0.02 -0.00 0.01 -0.04 1.99 1.98 2ghiA1 GLU 246 HG2 0.05 0.04 0.03 -0.04 2.34 2.41 2ghiA1 GLU 246 HG3 0.04 0.01 0.05 -0.04 2.34 2.39 2ghiA1 TYR 247 H 0.16 0.14 -0.12 -0.55 8.29 7.91 2ghiA1 TYR 247 HA 0.03 0.06 0.33 -0.75 4.56 4.23 2ghiA1 TYR 247 HB2 -0.01 0.00 -0.04 -0.04 3.06 2.97 2ghiA1 TYR 247 HB3 -0.03 0.06 -0.07 -0.04 2.98 2.90 2ghiA1 TYR 247 HD2 -0.05 0.01 -0.36 -0.04 7.15 6.72 2ghiA1 TYR 247 HE2 -0.23 0.04 -0.12 -0.04 6.85 6.50 2ghiA1 ALA 248 H 0.14 0.07 -0.47 -0.55 8.40 7.60 2ghiA1 ALA 248 HA 0.09 0.04 0.41 -0.75 4.34 4.13 2ghiA1 ALA 248 HB3 0.05 0.08 0.05 -0.04 1.41 1.55 2ghiA1 GLU 249 H 0.06 0.47 -0.10 -0.55 8.60 8.49 2ghiA1 GLU 249 HA 0.05 0.08 0.49 -0.75 4.29 4.15 2ghiA1 GLU 249 HB2 0.04 0.12 0.09 -0.04 2.09 2.31 2ghiA1 GLU 249 HB3 0.05 -0.03 0.14 -0.04 1.99 2.11 2ghiA1 GLU 249 HG2 0.04 -0.04 -0.05 -0.04 2.34 2.24 2ghiA1 GLU 249 HG3 0.04 0.04 0.01 -0.04 2.34 2.38 2ghiA1 MET 250 H 0.01 0.54 -0.08 -0.55 8.47 8.40 2ghiA1 MET 250 HA 0.02 0.01 0.38 -0.75 4.52 4.17 2ghiA1 MET 250 HB2 -0.11 0.10 0.07 -0.04 2.15 2.17 2ghiA1 MET 250 HB3 -0.06 -0.06 -0.05 -0.04 2.03 1.82 2ghiA1 MET 250 HG2 -0.05 -0.03 0.04 -0.04 2.63 2.55 2ghiA1 MET 250 HG3 -0.05 0.25 0.04 -0.04 2.56 2.76 2ghiA1 MET 250 HE3 -0.77 0.00 -0.01 -0.04 2.10 1.28 2ghiA1 TRP 251 H 0.01 0.59 -0.21 -0.55 7.97 7.82 2ghiA1 TRP 251 HA -0.18 -0.09 0.34 -0.75 4.62 3.93 2ghiA1 TRP 251 HB2 -0.55 0.00 0.08 -0.04 3.23 2.72 2ghiA1 TRP 251 HB3 -0.18 0.11 0.15 -0.04 3.23 3.27 2ghiA1 TRP 251 HD1 -0.02 0.07 -0.21 -0.04 7.22 7.02 2ghiA1 TRP 251 HE1 0.07 0.03 -0.08 -0.04 10.20 10.18 2ghiA1 TRP 251 HE3 -0.15 -0.04 -0.11 -0.04 7.59 7.26 2ghiA1 TRP 251 HZ2 0.08 0.04 -0.05 -0.04 7.44 7.47 2ghiA1 TRP 251 HZ3 0.01 0.05 -0.47 -0.04 7.13 6.68 2ghiA1 TRP 251 HH2 -0.08 0.01 -0.04 -0.04 7.19 7.04 2ghiA1 ASN 252 H 0.12 0.59 -0.22 -0.55 8.53 8.48 2ghiA1 ASN 252 HA -0.03 0.05 0.49 -0.75 4.76 4.51 2ghiA1 ASN 252 HB2 0.06 0.10 0.14 -0.04 2.88 3.13 2ghiA1 ASN 252 HB3 0.04 -0.01 0.02 -0.04 2.79 2.79 2ghiA1 ASN 252 HD21 0.12 -0.06 -0.03 -0.04 7.03 7.01 2ghiA1 ASN 252 HD22 0.09 0.00 -0.09 -0.04 7.74 7.70 2ghiA1 MET 253 H -0.02 0.52 -0.05 -0.55 8.47 8.37 2ghiA1 MET 253 HA -0.04 0.05 0.56 -0.75 4.52 4.34 2ghiA1 MET 253 HB2 -0.02 0.04 0.16 -0.04 2.15 2.28 2ghiA1 MET 253 HB3 -0.03 -0.05 0.03 -0.04 2.03 1.94 2ghiA1 MET 253 HG2 -0.00 -0.01 0.03 -0.04 2.63 2.61 2ghiA1 MET 253 HG3 0.02 0.10 -0.06 -0.04 2.56 2.58 2ghiA1 MET 253 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 2ghiA1 GLN 254 H -0.16 0.62 -0.15 -0.55 8.47 8.22 2ghiA1 GLN 254 HA -0.14 0.03 0.35 -0.75 4.36 3.85 2ghiA1 GLN 254 HB2 -0.35 0.11 0.09 -0.04 2.15 1.96 2ghiA1 GLN 254 HB3 -0.26 -0.13 0.06 -0.04 2.02 1.65 2ghiA1 GLN 254 HG2 -0.09 -0.01 0.03 -0.04 2.40 2.28 2ghiA1 GLN 254 HG3 -0.10 0.16 0.06 -0.04 2.39 2.47 2ghiA1 GLN 254 HE21 -0.03 0.22 0.17 -0.04 6.97 7.29 2ghiA1 GLN 254 HE22 -0.02 0.01 0.05 -0.04 7.69 7.69 2ghiA1 SER 255 H -0.30 0.27 -0.35 -0.55 8.46 7.53 2ghiA1 SER 255 HA -0.29 0.03 0.79 -0.75 4.49 4.27 2ghiA1 SER 255 HB2 -0.58 0.17 0.12 -0.04 3.95 3.61 2ghiA1 SER 255 HB3 -0.16 0.16 0.00 -0.04 3.93 3.90 2ghiA1 GLY 256 H -0.11 0.28 -0.36 -0.55 8.43 7.70 2ghiA1 GLY 256 HA2 -0.05 0.05 0.21 -0.51 4.01 3.71 2ghiA1 GLY 256 HA3 -0.06 0.05 0.34 -0.51 4.01 3.84