============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 8 1.000 92.128 113.382 60.197 -99.200 -91.000 PHE 11 1.000 99.285 110.251 54.000 -99.200 -91.000 TYR 19 0.840 96.867 120.150 65.561 -99.200 -91.000 TYR 22 0.840 93.803 115.214 67.094 -99.200 -91.000 HIS 40 0.900 112.287 131.710 79.692 -99.200 -91.000 PHE 60 1.000 107.518 125.437 72.787 -99.200 -91.000 TYR 68 0.840 101.463 123.466 56.345 -99.200 -91.000 HIS 72 0.900 108.734 114.222 57.988 -99.200 -91.000 HIS 75 0.900 106.719 123.807 54.794 -99.200 -91.000 PHE 78 1.000 111.004 123.934 52.934 -99.200 -91.000 TYR 85 0.840 115.970 129.591 67.525 -99.200 -91.000 PHE 99 1.000 99.987 131.164 70.273 -99.200 -91.000 TRP 112 1.040 102.740 134.895 68.807 -99.200 -91.000 TRP6 112 1.020 102.295 133.820 66.750 -99.200 -91.000 TYR 115 0.840 97.364 134.874 72.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g9tK1 ALA 9 HA 0.04 0.05 0.23 -0.75 4.34 3.90 2g9tK1 ALA 9 HB3 0.04 0.01 0.07 -0.04 1.41 1.48 2g9tK1 ASN 10 H 0.02 0.18 0.13 -0.55 8.53 8.31 2g9tK1 ASN 10 HA -0.02 0.10 0.51 -0.75 4.76 4.60 2g9tK1 ASN 10 HB2 -0.00 -0.01 0.17 -0.04 2.88 3.00 2g9tK1 ASN 10 HB3 -0.03 0.08 0.00 -0.04 2.79 2.80 2g9tK1 ASN 10 HD21 0.00 -0.12 -0.11 -0.04 7.03 6.77 2g9tK1 ASN 10 HD22 0.00 0.04 -0.02 -0.04 7.74 7.72 2g9tK1 SER 11 H 0.01 0.16 -0.05 -0.55 8.46 8.04 2g9tK1 SER 11 HA -0.00 0.11 0.37 -0.75 4.49 4.21 2g9tK1 SER 11 HB2 0.02 0.03 0.05 -0.04 3.95 4.01 2g9tK1 SER 11 HB3 0.03 0.04 -0.01 -0.04 3.93 3.94 2g9tK1 THR 12 H 0.01 0.14 -0.53 -0.55 8.28 7.36 2g9tK1 THR 12 HA 0.04 0.06 0.39 -0.75 4.39 4.12 2g9tK1 THR 12 HB 0.03 0.16 0.12 -0.04 4.32 4.59 2g9tK1 THR 12 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.10 2g9tK1 VAL 13 H -0.05 0.55 -0.05 -0.55 8.24 8.14 2g9tK1 VAL 13 HA -0.17 0.03 0.36 -0.75 4.13 3.59 2g9tK1 VAL 13 HB -0.22 0.00 0.00 -0.04 2.12 1.86 2g9tK1 VAL 13 HG13 -1.00 -0.02 -0.04 -0.04 0.97 -0.14 2g9tK1 VAL 13 HG23 -0.09 0.09 0.11 -0.04 0.95 1.02 2g9tK1 LEU 14 H -0.09 0.66 -0.06 -0.55 8.37 8.33 2g9tK1 LEU 14 HA -0.17 -0.03 0.39 -0.75 4.35 3.78 2g9tK1 LEU 14 HB2 -0.06 0.02 0.08 -0.04 1.64 1.63 2g9tK1 LEU 14 HB3 -0.13 0.06 -0.03 -0.04 1.64 1.50 2g9tK1 LEU 14 HG -0.13 0.10 0.09 -0.04 1.64 1.66 2g9tK1 LEU 14 HD13 -0.10 0.02 -0.09 -0.04 0.93 0.72 2g9tK1 LEU 14 HD23 -0.25 -0.02 -0.12 -0.04 0.89 0.46 2g9tK1 SER 15 H 0.02 0.55 -0.25 -0.55 8.46 8.23 2g9tK1 SER 15 HA 0.03 0.05 0.41 -0.75 4.49 4.22 2g9tK1 SER 15 HB2 0.12 -0.00 0.11 -0.04 3.95 4.14 2g9tK1 SER 15 HB3 0.12 0.10 0.16 -0.04 3.93 4.28 2g9tK1 PHE 16 H 0.19 0.45 -0.17 -0.55 8.34 8.26 2g9tK1 PHE 16 HA 0.09 -0.00 0.37 -0.75 4.62 4.32 2g9tK1 PHE 16 HB2 0.02 0.01 0.11 -0.04 3.15 3.25 2g9tK1 PHE 16 HB3 -0.05 0.16 0.19 -0.04 3.06 3.31 2g9tK1 PHE 16 HD2 0.02 0.01 -0.04 -0.04 7.28 7.23 2g9tK1 PHE 16 HE2 0.07 0.04 -0.04 -0.04 7.38 7.41 2g9tK1 PHE 16 HZ 0.05 -0.02 -0.03 -0.04 7.32 7.27 2g9tK1 CYS 17 H -0.05 0.56 -0.12 -0.55 8.50 8.35 2g9tK1 CYS 17 HA -0.40 -0.05 0.42 -0.75 4.58 3.79 2g9tK1 CYS 17 HB2 -0.21 0.09 0.08 -0.04 2.97 2.90 2g9tK1 CYS 17 HB3 -0.21 -0.09 0.05 -0.04 2.97 2.68 2g9tK1 ALA 18 H -0.22 0.64 -0.13 -0.55 8.40 8.14 2g9tK1 ALA 18 HA -0.29 -0.06 0.34 -0.75 4.34 3.58 2g9tK1 ALA 18 HB3 -0.54 0.02 0.12 -0.04 1.41 0.97 2g9tK1 PHE 19 H -0.16 0.36 -0.27 -0.55 8.34 7.71 2g9tK1 PHE 19 HA -0.04 0.19 0.89 -0.75 4.62 4.91 2g9tK1 PHE 19 HB2 -0.03 0.03 0.01 -0.04 3.15 3.12 2g9tK1 PHE 19 HB3 -0.02 -0.09 0.12 -0.04 3.06 3.03 2g9tK1 PHE 19 HD2 -0.00 0.10 0.01 -0.04 7.28 7.35 2g9tK1 PHE 19 HE2 0.01 -0.05 -0.01 -0.04 7.38 7.29 2g9tK1 PHE 19 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.23 2g9tK1 ALA 20 H -0.16 0.31 -0.28 -0.55 8.40 7.73 2g9tK1 ALA 20 HA -0.08 0.01 0.49 -0.75 4.34 3.99 2g9tK1 ALA 20 HB3 -0.29 0.02 -0.02 -0.04 1.41 1.08 2g9tK1 VAL 21 H -0.03 0.09 0.14 -0.55 8.24 7.89 2g9tK1 VAL 21 HA -0.01 0.18 0.42 -0.75 4.13 3.97 2g9tK1 VAL 21 HB 0.00 -0.00 0.09 -0.04 2.12 2.16 2g9tK1 VAL 21 HG13 0.01 0.01 0.05 -0.04 0.97 1.00 2g9tK1 VAL 21 HG23 -0.00 -0.02 -0.01 -0.04 0.95 0.88 2g9tK1 ASP 22 H -0.05 0.02 -0.38 -0.55 8.40 7.43 2g9tK1 ASP 22 HA -0.00 0.27 0.70 -0.75 4.63 4.85 2g9tK1 ASP 22 HB2 -0.00 0.11 -0.06 -0.04 2.71 2.72 2g9tK1 ASP 22 HB3 -0.01 -0.05 0.13 -0.04 2.70 2.73 2g9tK1 PRO 23 HA -0.15 0.14 0.46 -0.51 4.44 4.37 2g9tK1 PRO 23 HB2 -0.13 -0.12 -0.00 -0.04 2.28 1.99 2g9tK1 PRO 23 HB3 -0.21 0.05 -0.10 -0.04 2.02 1.72 2g9tK1 PRO 23 HG2 0.02 0.04 -0.00 -0.04 2.03 2.05 2g9tK1 PRO 23 HG3 -0.10 0.40 0.02 -0.04 2.03 2.31 2g9tK1 PRO 23 HD2 0.06 0.03 0.08 -0.04 3.68 3.81 2g9tK1 PRO 23 HD3 -0.02 0.36 -0.36 -0.04 3.65 3.59 2g9tK1 ALA 24 H -0.00 0.19 -0.12 -0.55 8.40 7.92 2g9tK1 ALA 24 HA -0.03 0.07 0.45 -0.75 4.34 4.09 2g9tK1 ALA 24 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 2g9tK1 LYS 25 H 0.01 0.16 -0.30 -0.55 8.42 7.73 2g9tK1 LYS 25 HA 0.02 0.09 0.46 -0.75 4.32 4.13 2g9tK1 LYS 25 HB2 0.01 -0.02 0.07 -0.04 1.87 1.89 2g9tK1 LYS 25 HB3 0.00 0.15 0.10 -0.04 1.79 2.00 2g9tK1 LYS 25 HG2 0.03 -0.02 -0.14 -0.04 1.46 1.29 2g9tK1 LYS 25 HG3 0.02 0.00 0.03 -0.04 1.46 1.48 2g9tK1 LYS 25 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 2g9tK1 LYS 25 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 2g9tK1 LYS 25 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2g9tK1 LYS 25 HE3 0.01 -0.02 0.00 -0.04 2.99 2.95 2g9tK1 ALA 26 H -0.03 0.47 -0.09 -0.55 8.40 8.21 2g9tK1 ALA 26 HA 0.08 0.03 0.41 -0.75 4.34 4.10 2g9tK1 ALA 26 HB3 -0.35 0.03 0.05 -0.04 1.41 1.10 2g9tK1 TYR 27 H 0.11 0.55 -0.13 -0.55 8.29 8.27 2g9tK1 TYR 27 HA 0.07 0.03 0.37 -0.75 4.56 4.28 2g9tK1 TYR 27 HB2 -0.10 0.04 0.08 -0.04 3.06 3.05 2g9tK1 TYR 27 HB3 -0.05 0.08 0.08 -0.04 2.98 3.06 2g9tK1 TYR 27 HD2 -0.09 0.04 -0.05 -0.04 7.15 7.01 2g9tK1 TYR 27 HE2 -0.00 -0.02 -0.07 -0.04 6.85 6.71 2g9tK1 LYS 28 H 0.08 0.44 -0.31 -0.55 8.42 8.07 2g9tK1 LYS 28 HA -0.12 0.01 0.45 -0.75 4.32 3.91 2g9tK1 LYS 28 HB2 0.00 0.05 0.13 -0.04 1.87 2.02 2g9tK1 LYS 28 HB3 0.02 0.09 0.20 -0.04 1.79 2.06 2g9tK1 LYS 28 HG2 -0.01 -0.01 -0.18 -0.04 1.46 1.22 2g9tK1 LYS 28 HG3 -0.04 -0.03 0.04 -0.04 1.46 1.39 2g9tK1 LYS 28 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 2g9tK1 LYS 28 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 2g9tK1 LYS 28 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 2g9tK1 LYS 28 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 2g9tK1 ASP 29 H 0.09 0.59 -0.11 -0.55 8.40 8.41 2g9tK1 ASP 29 HA 0.02 0.04 0.47 -0.75 4.63 4.40 2g9tK1 ASP 29 HB2 0.17 0.08 0.09 -0.04 2.71 3.01 2g9tK1 ASP 29 HB3 0.08 -0.04 0.01 -0.04 2.70 2.71 2g9tK1 TYR 30 H 0.26 0.53 -0.20 -0.55 8.29 8.33 2g9tK1 TYR 30 HA -0.01 0.02 0.40 -0.75 4.56 4.22 2g9tK1 TYR 30 HB2 0.17 -0.01 0.07 -0.04 3.06 3.25 2g9tK1 TYR 30 HB3 0.12 0.13 0.18 -0.04 2.98 3.36 2g9tK1 TYR 30 HD2 -0.08 0.05 -0.11 -0.04 7.15 6.97 2g9tK1 TYR 30 HE2 0.05 0.07 -0.26 -0.04 6.85 6.68 2g9tK1 LEU 31 H -0.04 0.51 -0.24 -0.55 8.37 8.06 2g9tK1 LEU 31 HA -0.29 0.14 0.43 -0.75 4.35 3.88 2g9tK1 LEU 31 HB2 -0.20 0.11 0.15 -0.04 1.64 1.66 2g9tK1 LEU 31 HB3 -0.17 -0.03 -0.01 -0.04 1.64 1.39 2g9tK1 LEU 31 HG -0.58 0.10 -0.00 -0.04 1.64 1.12 2g9tK1 LEU 31 HD13 -0.55 -0.04 -0.04 -0.04 0.93 0.25 2g9tK1 LEU 31 HD23 -0.12 -0.00 -0.11 -0.04 0.89 0.62 2g9tK1 ALA 32 H -0.08 0.46 -0.15 -0.55 8.40 8.09 2g9tK1 ALA 32 HA -0.07 0.01 0.38 -0.75 4.34 3.90 2g9tK1 ALA 32 HB3 -0.04 0.01 0.14 -0.04 1.41 1.48 2g9tK1 SER 33 H -0.13 0.27 -0.71 -0.55 8.46 7.35 2g9tK1 SER 33 HA -0.07 0.11 0.73 -0.75 4.49 4.50 2g9tK1 SER 33 HB2 -0.13 0.01 0.05 -0.04 3.95 3.84 2g9tK1 SER 33 HB3 -0.08 -0.08 0.14 -0.04 3.93 3.88 2g9tK1 GLY 34 H -0.16 0.58 -0.31 -0.55 8.43 7.98 2g9tK1 GLY 34 HA2 -0.13 -0.01 0.28 -0.51 4.01 3.65 2g9tK1 GLY 34 HA3 -0.13 0.08 0.71 -0.51 4.01 4.16 2g9tK1 GLY 35 H -0.48 0.49 0.09 -0.55 8.43 7.99 2g9tK1 GLY 35 HA2 -0.56 -0.05 0.34 -0.51 4.01 3.23 2g9tK1 GLY 35 HA3 -1.88 0.01 0.14 -0.51 4.01 1.77 2g9tK1 GLN 36 H -0.00 0.05 0.14 -0.55 8.47 8.11 2g9tK1 GLN 36 HA 0.01 0.16 0.59 -0.75 4.36 4.37 2g9tK1 GLN 36 HB2 0.03 -0.00 0.12 -0.04 2.15 2.26 2g9tK1 GLN 36 HB3 0.12 -0.08 0.11 -0.04 2.02 2.13 2g9tK1 GLN 36 HG2 0.07 0.19 -0.14 -0.04 2.40 2.48 2g9tK1 GLN 36 HG3 0.03 0.01 0.05 -0.04 2.39 2.44 2g9tK1 GLN 36 HE21 0.02 -0.05 0.01 -0.04 6.97 6.91 2g9tK1 GLN 36 HE22 0.02 0.03 0.02 -0.04 7.69 7.71 2g9tK1 PRO 37 HA 0.32 -0.05 0.35 -0.51 4.44 4.55 2g9tK1 PRO 37 HB2 0.07 0.21 0.08 -0.04 2.28 2.59 2g9tK1 PRO 37 HB3 0.12 -0.15 0.16 -0.04 2.02 2.11 2g9tK1 PRO 37 HG2 0.02 0.03 0.01 -0.04 2.03 2.05 2g9tK1 PRO 37 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 2g9tK1 PRO 37 HD2 0.04 0.06 0.17 -0.04 3.68 3.91 2g9tK1 PRO 37 HD3 0.01 0.25 0.29 -0.04 3.65 4.17 2g9tK1 ILE 38 H 0.23 -0.01 0.16 -0.55 8.25 8.08 2g9tK1 ILE 38 HA 0.01 0.01 0.48 -0.75 4.18 3.93 2g9tK1 ILE 38 HB -0.13 -0.13 0.12 -0.04 1.89 1.71 2g9tK1 ILE 38 HG12 -0.19 0.04 0.05 -0.04 1.49 1.34 2g9tK1 ILE 38 HG13 -0.07 -0.02 0.08 -0.04 1.21 1.17 2g9tK1 ILE 38 HG23 -0.12 0.04 -0.06 -0.04 0.93 0.75 2g9tK1 ILE 38 HD13 -0.78 -0.01 -0.04 -0.04 0.88 0.01 2g9tK1 THR 39 H -0.00 0.04 0.18 -0.55 8.28 7.96 2g9tK1 THR 39 HA 0.00 0.24 0.91 -0.75 4.39 4.79 2g9tK1 THR 39 HB 0.02 -0.17 0.21 -0.04 4.32 4.34 2g9tK1 THR 39 HG23 0.03 0.08 -0.05 -0.04 1.22 1.24 2g9tK1 ASN 40 H 0.03 0.15 0.16 -0.55 8.53 8.32 2g9tK1 ASN 40 HA 0.04 0.04 0.34 -0.75 4.76 4.42 2g9tK1 ASN 40 HB2 0.00 0.26 0.02 -0.04 2.88 3.11 2g9tK1 ASN 40 HB3 0.02 -0.02 0.22 -0.04 2.79 2.97 2g9tK1 ASN 40 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 2g9tK1 ASN 40 HD22 0.01 0.03 -0.06 -0.04 7.74 7.68 2g9tK1 CYS 41 H 0.03 0.01 -0.19 -0.55 8.50 7.81 2g9tK1 CYS 41 HA 0.02 0.17 0.48 -0.75 4.58 4.49 2g9tK1 CYS 41 HB2 -0.06 -0.02 -0.05 -0.04 2.97 2.80 2g9tK1 CYS 41 HB3 -0.08 -0.03 -0.16 -0.04 2.97 2.66 2g9tK1 VAL 42 H 0.14 0.08 0.10 -0.55 8.24 8.01 2g9tK1 VAL 42 HA 0.12 0.20 0.90 -0.75 4.13 4.60 2g9tK1 VAL 42 HB 0.08 0.07 0.00 -0.04 2.12 2.23 2g9tK1 VAL 42 HG13 0.06 0.03 -0.07 -0.04 0.97 0.95 2g9tK1 VAL 42 HG23 0.10 -0.06 0.12 -0.04 0.95 1.07 2g9tK1 LYS 43 H 0.06 0.20 0.18 -0.55 8.42 8.30 2g9tK1 LYS 43 HA -0.35 0.19 0.85 -0.75 4.32 4.26 2g9tK1 LYS 43 HB2 -0.05 -0.01 0.12 -0.04 1.87 1.89 2g9tK1 LYS 43 HB3 -0.13 0.02 -0.04 -0.04 1.79 1.60 2g9tK1 LYS 43 HG2 -0.67 0.06 0.10 -0.04 1.46 0.91 2g9tK1 LYS 43 HG3 -0.99 -0.02 -0.06 -0.04 1.46 0.36 2g9tK1 LYS 43 HD2 -0.09 -0.02 -0.00 -0.04 1.69 1.54 2g9tK1 LYS 43 HD3 -0.17 -0.01 0.02 -0.04 1.68 1.48 2g9tK1 LYS 43 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 2g9tK1 LYS 43 HE3 0.10 0.01 -0.02 -0.04 2.99 3.03 2g9tK1 MET 44 H -0.19 0.75 0.31 -0.55 8.47 8.79 2g9tK1 MET 44 HA -0.03 0.10 0.62 -0.75 4.52 4.46 2g9tK1 MET 44 HB2 -0.12 -0.10 -0.07 -0.04 2.15 1.82 2g9tK1 MET 44 HB3 -0.11 0.05 -0.08 -0.04 2.03 1.85 2g9tK1 MET 44 HG2 0.07 0.02 -0.44 -0.04 2.63 2.24 2g9tK1 MET 44 HG3 0.10 -0.04 -0.24 -0.04 2.56 2.34 2g9tK1 MET 44 HE3 -0.03 0.01 -0.04 -0.04 2.10 2.00 2g9tK1 LEU 45 H -0.04 0.17 0.14 -0.55 8.37 8.09 2g9tK1 LEU 45 HA -0.01 0.14 0.69 -0.75 4.35 4.41 2g9tK1 LEU 45 HB2 -0.02 0.03 0.11 -0.04 1.64 1.72 2g9tK1 LEU 45 HB3 -0.03 -0.03 0.20 -0.04 1.64 1.74 2g9tK1 LEU 45 HG -0.01 0.00 -0.10 -0.04 1.64 1.50 2g9tK1 LEU 45 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2g9tK1 LEU 45 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.84 2g9tK1 CYS 46 H 0.01 0.31 0.14 -0.55 8.50 8.40 2g9tK1 CYS 46 HA -0.06 0.20 0.71 -0.75 4.58 4.68 2g9tK1 CYS 46 HB2 -0.16 -0.11 0.06 -0.04 2.97 2.72 2g9tK1 CYS 46 HB3 -0.16 0.08 -0.26 -0.04 2.97 2.59 2g9tK1 THR 47 H -0.05 0.14 0.10 -0.55 8.28 7.92 2g9tK1 THR 47 HA 0.05 0.17 0.46 -0.75 4.39 4.33 2g9tK1 THR 47 HB 0.01 0.07 0.00 -0.04 4.32 4.36 2g9tK1 THR 47 HG23 -0.01 0.01 0.00 -0.04 1.22 1.19 2g9tK1 HIS 48 H -0.14 -0.04 -0.23 -0.55 8.41 7.45 2g9tK1 HIS 48 HA -0.02 0.18 0.06 -0.75 4.63 4.09 2g9tK1 HIS 48 HB2 -0.02 0.31 -0.14 -0.04 3.26 3.38 2g9tK1 HIS 48 HB3 -0.01 -0.07 -0.08 -0.04 3.20 3.00 2g9tK1 HIS 48 HD2 -0.02 0.26 -0.02 -0.04 6.97 7.16 2g9tK1 HIS 48 HE1 -0.07 -0.02 0.04 -0.04 7.75 7.66 2g9tK1 THR 49 H -0.01 -0.05 -0.24 -0.55 8.28 7.43 2g9tK1 THR 49 HA 0.03 0.15 0.73 -0.75 4.39 4.55 2g9tK1 THR 49 HB 0.01 0.01 0.13 -0.04 4.32 4.43 2g9tK1 THR 49 HG23 0.03 0.05 -0.25 -0.04 1.22 1.01 2g9tK1 GLY 50 H -0.02 0.47 -0.22 -0.55 8.43 8.12 2g9tK1 GLY 50 HA2 -0.02 0.15 0.58 -0.51 4.01 4.22 2g9tK1 GLY 50 HA3 -0.03 -0.09 0.14 -0.51 4.01 3.52 2g9tK1 THR 51 H -0.01 0.09 0.13 -0.55 8.28 7.94 2g9tK1 THR 51 HA 0.01 0.14 0.33 -0.75 4.39 4.12 2g9tK1 THR 51 HB 0.00 0.07 0.08 -0.04 4.32 4.43 2g9tK1 THR 51 HG23 -0.00 0.01 0.06 -0.04 1.22 1.24 2g9tK1 GLY 52 H 0.01 0.51 -0.24 -0.55 8.43 8.16 2g9tK1 GLY 52 HA2 0.05 -0.11 0.25 -0.51 4.01 3.69 2g9tK1 GLY 52 HA3 0.05 0.09 0.50 -0.51 4.01 4.15 2g9tK1 GLN 53 H 0.01 -0.09 -0.41 -0.55 8.47 7.43 2g9tK1 GLN 53 HA -0.03 0.08 0.37 -0.75 4.36 4.02 2g9tK1 GLN 53 HB2 -0.02 -0.12 -0.04 -0.04 2.15 1.93 2g9tK1 GLN 53 HB3 -0.07 0.08 0.01 -0.04 2.02 2.01 2g9tK1 GLN 53 HG2 -0.03 0.13 -0.10 -0.04 2.40 2.36 2g9tK1 GLN 53 HG3 -0.01 -0.04 -0.14 -0.04 2.39 2.17 2g9tK1 GLN 53 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.88 2g9tK1 GLN 53 HE22 -0.01 0.04 0.01 -0.04 7.69 7.69 2g9tK1 ALA 54 H -0.26 0.67 0.37 -0.55 8.40 8.63 2g9tK1 ALA 54 HA -0.12 0.14 0.53 -0.75 4.34 4.14 2g9tK1 ALA 54 HB3 -1.41 -0.02 0.03 -0.04 1.41 -0.03 2g9tK1 ILE 55 H -0.17 0.22 -0.03 -0.55 8.25 7.72 2g9tK1 ILE 55 HA 0.03 0.32 0.95 -0.75 4.18 4.73 2g9tK1 ILE 55 HB -0.11 -0.03 0.10 -0.04 1.89 1.81 2g9tK1 ILE 55 HG12 0.07 0.04 -0.11 -0.04 1.49 1.44 2g9tK1 ILE 55 HG13 -0.26 -0.14 -0.71 -0.04 1.21 0.06 2g9tK1 ILE 55 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 2g9tK1 ILE 55 HD13 -0.06 -0.00 -0.11 -0.04 0.88 0.67 2g9tK1 THR 56 H 0.08 0.54 0.26 -0.55 8.28 8.62 2g9tK1 THR 56 HA 0.02 0.21 0.94 -0.75 4.39 4.81 2g9tK1 THR 56 HB 0.04 -0.13 0.10 -0.04 4.32 4.30 2g9tK1 THR 56 HG23 0.00 -0.01 -0.28 -0.04 1.22 0.89 2g9tK1 VAL 57 H 0.05 0.13 0.18 -0.55 8.24 8.05 2g9tK1 VAL 57 HA 0.11 0.18 0.59 -0.75 4.13 4.26 2g9tK1 VAL 57 HB 0.06 0.04 0.11 -0.04 2.12 2.29 2g9tK1 VAL 57 HG13 0.02 0.01 0.01 -0.04 0.97 0.98 2g9tK1 VAL 57 HG23 0.03 -0.01 0.03 -0.04 0.95 0.96 2g9tK1 THR 58 H 0.09 0.09 -0.08 -0.55 8.28 7.82 2g9tK1 THR 58 HA -0.10 0.24 0.69 -0.75 4.39 4.47 2g9tK1 THR 58 HB -0.12 0.05 0.09 -0.04 4.32 4.29 2g9tK1 THR 58 HG23 -0.00 -0.00 -0.14 -0.04 1.22 1.04 2g9tK1 PRO 59 HA -0.12 0.01 0.37 -0.51 4.44 4.19 2g9tK1 PRO 59 HB2 -0.22 -0.01 0.05 -0.04 2.28 2.05 2g9tK1 PRO 59 HB3 -0.23 -0.02 -0.04 -0.04 2.02 1.69 2g9tK1 PRO 59 HG2 -0.41 0.09 0.01 -0.04 2.03 1.68 2g9tK1 PRO 59 HG3 -0.99 0.05 -0.05 -0.04 2.03 1.00 2g9tK1 PRO 59 HD2 -0.34 0.11 0.17 -0.04 3.68 3.57 2g9tK1 PRO 59 HD3 -0.95 0.20 0.11 -0.04 3.65 2.97 2g9tK1 GLU 60 H -0.02 0.16 0.04 -0.55 8.60 8.24 2g9tK1 GLU 60 HA -0.06 0.23 0.92 -0.75 4.29 4.63 2g9tK1 GLU 60 HB2 0.01 0.15 -0.01 -0.04 2.09 2.21 2g9tK1 GLU 60 HB3 -0.01 -0.30 0.20 -0.04 1.99 1.84 2g9tK1 GLU 60 HG2 -0.01 0.23 -0.56 -0.04 2.34 1.96 2g9tK1 GLU 60 HG3 0.00 -0.00 -0.06 -0.04 2.34 2.24 2g9tK1 ALA 61 H -0.13 0.06 -0.15 -0.55 8.40 7.64 2g9tK1 ALA 61 HA -0.02 0.09 0.31 -0.75 4.34 3.97 2g9tK1 ALA 61 HB3 -0.26 0.05 -0.24 -0.04 1.41 0.92 2g9tK1 ASN 62 H 0.04 0.08 0.05 -0.55 8.53 8.15 2g9tK1 ASN 62 HA 0.04 0.19 0.47 -0.75 4.76 4.71 2g9tK1 ASN 62 HB2 0.05 -0.03 0.13 -0.04 2.88 2.98 2g9tK1 ASN 62 HB3 0.04 0.21 -0.12 -0.04 2.79 2.87 2g9tK1 ASN 62 HD21 0.08 0.04 -0.03 -0.04 7.03 7.08 2g9tK1 ASN 62 HD22 0.06 0.15 -0.06 -0.04 7.74 7.85 2g9tK1 MET 63 H 0.07 0.17 0.15 -0.55 8.47 8.31 2g9tK1 MET 63 HA 0.11 0.18 0.45 -0.75 4.52 4.50 2g9tK1 MET 63 HB2 0.04 -0.05 0.13 -0.04 2.15 2.23 2g9tK1 MET 63 HB3 0.02 -0.00 0.13 -0.04 2.03 2.13 2g9tK1 MET 63 HG2 0.05 0.14 0.16 -0.04 2.63 2.94 2g9tK1 MET 63 HG3 0.02 -0.04 0.08 -0.04 2.56 2.58 2g9tK1 MET 63 HE3 0.03 0.04 0.01 -0.04 2.10 2.15 2g9tK1 ASP 64 H 0.08 0.00 -0.40 -0.55 8.40 7.53 2g9tK1 ASP 64 HA 0.05 0.30 0.98 -0.75 4.63 5.19 2g9tK1 ASP 64 HB2 0.07 0.01 0.01 -0.04 2.71 2.76 2g9tK1 ASP 64 HB3 0.06 -0.04 0.19 -0.04 2.70 2.86 2g9tK1 GLN 65 H 0.12 0.45 -0.26 -0.55 8.47 8.24 2g9tK1 GLN 65 HA 0.04 0.11 0.99 -0.75 4.36 4.75 2g9tK1 GLN 65 HB2 0.06 -0.15 -0.10 -0.04 2.15 1.91 2g9tK1 GLN 65 HB3 0.06 0.06 -0.10 -0.04 2.02 2.00 2g9tK1 GLN 65 HG2 0.09 0.07 -0.40 -0.04 2.40 2.12 2g9tK1 GLN 65 HG3 0.09 -0.18 -0.50 -0.04 2.39 1.76 2g9tK1 GLN 65 HE21 0.15 0.54 0.02 -0.04 6.97 7.63 2g9tK1 GLN 65 HE22 0.21 0.01 -0.11 -0.04 7.69 7.75 2g9tK1 GLU 66 H 0.05 0.56 0.30 -0.55 8.60 8.96 2g9tK1 GLU 66 HA 0.03 0.17 0.80 -0.75 4.29 4.54 2g9tK1 GLU 66 HB2 0.07 0.01 0.05 -0.04 2.09 2.17 2g9tK1 GLU 66 HB3 -0.45 0.03 0.05 -0.04 1.99 1.58 2g9tK1 GLU 66 HG2 0.04 -0.06 -0.17 -0.04 2.34 2.11 2g9tK1 GLU 66 HG3 0.02 0.03 -0.02 -0.04 2.34 2.32 2g9tK1 SER 67 H -0.25 0.25 0.18 -0.55 8.46 8.09 2g9tK1 SER 67 HA 0.02 0.31 0.95 -0.75 4.49 5.02 2g9tK1 SER 67 HB2 -0.18 0.04 0.07 -0.04 3.95 3.84 2g9tK1 SER 67 HB3 -0.04 0.03 -0.09 -0.04 3.93 3.80 2g9tK1 PHE 68 H 0.25 0.55 0.27 -0.55 8.34 8.86 2g9tK1 PHE 68 HA 0.07 0.24 1.10 -0.75 4.62 5.27 2g9tK1 PHE 68 HB2 0.05 0.01 -0.02 -0.04 3.15 3.14 2g9tK1 PHE 68 HB3 0.03 0.04 -0.10 -0.04 3.06 2.99 2g9tK1 PHE 68 HD2 0.01 0.05 -0.39 -0.04 7.28 6.91 2g9tK1 PHE 68 HE2 -0.03 0.01 -0.14 -0.04 7.38 7.17 2g9tK1 PHE 68 HZ -0.02 0.11 -0.03 -0.04 7.32 7.34 2g9tK1 GLY 69 H 0.21 0.62 0.25 -0.55 8.43 8.96 2g9tK1 GLY 69 HA2 0.03 0.15 0.52 -0.51 4.01 4.20 2g9tK1 GLY 69 HA3 0.08 -0.01 0.35 -0.51 4.01 3.91 2g9tK1 GLY 70 H -0.18 0.73 0.31 -0.55 8.43 8.74 2g9tK1 GLY 70 HA2 0.03 0.04 0.14 -0.51 4.01 3.71 2g9tK1 GLY 70 HA3 -0.05 0.41 0.20 -0.51 4.01 4.06 2g9tK1 ALA 71 H -0.02 0.11 -0.08 -0.55 8.40 7.85 2g9tK1 ALA 71 HA 0.01 -0.01 0.36 -0.75 4.34 3.95 2g9tK1 ALA 71 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 2g9tK1 SER 72 H 0.02 0.10 -0.40 -0.55 8.46 7.63 2g9tK1 SER 72 HA -0.02 0.11 0.33 -0.75 4.49 4.15 2g9tK1 SER 72 HB2 0.07 0.29 0.05 -0.04 3.95 4.33 2g9tK1 SER 72 HB3 0.04 -0.06 0.15 -0.04 3.93 4.02 2g9tK1 CYS 73 H -0.01 0.42 -0.58 -0.55 8.50 7.78 2g9tK1 CYS 73 HA -0.11 0.11 0.68 -0.75 4.58 4.51 2g9tK1 CYS 73 HB2 0.01 0.11 -0.08 -0.04 2.97 2.97 2g9tK1 CYS 73 HB3 -0.05 -0.00 -0.10 -0.04 2.97 2.77 2g9tK1 CYS 74 H -0.04 0.44 -0.22 -0.55 8.50 8.13 2g9tK1 CYS 74 HA -0.05 0.14 0.80 -0.75 4.58 4.72 2g9tK1 CYS 74 HB2 0.04 0.03 0.00 -0.04 2.97 3.00 2g9tK1 CYS 74 HB3 0.00 0.10 0.22 -0.04 2.97 3.25 2g9tK1 LEU 75 H -0.23 0.25 0.16 -0.55 8.37 8.01 2g9tK1 LEU 75 HA -0.36 0.11 0.25 -0.75 4.35 3.59 2g9tK1 LEU 75 HB2 -0.39 0.06 0.07 -0.04 1.64 1.34 2g9tK1 LEU 75 HB3 -0.69 -0.05 0.08 -0.04 1.64 0.94 2g9tK1 LEU 75 HG -0.55 0.04 -0.25 -0.04 1.64 0.84 2g9tK1 LEU 75 HD13 -0.52 0.01 -0.05 -0.04 0.93 0.32 2g9tK1 LEU 75 HD23 -0.36 0.02 -0.24 -0.04 0.89 0.27 2g9tK1 TYR 76 H -0.48 0.02 -0.22 -0.55 8.29 7.06 2g9tK1 TYR 76 HA -0.31 0.15 0.32 -0.75 4.56 3.96 2g9tK1 TYR 76 HB2 -1.03 -0.12 -0.00 -0.04 3.06 1.87 2g9tK1 TYR 76 HB3 -0.89 0.27 -0.18 -0.04 2.98 2.14 2g9tK1 TYR 76 HD2 -0.21 0.07 0.00 -0.04 7.15 6.97 2g9tK1 TYR 76 HE2 -0.09 0.04 0.03 -0.04 6.85 6.78 2g9tK1 CYS 77 H -0.11 -0.00 -0.17 -0.55 8.50 7.67 2g9tK1 CYS 77 HA -0.04 0.10 0.48 -0.75 4.58 4.37 2g9tK1 CYS 77 HB2 -0.04 0.19 0.19 -0.04 2.97 3.26 2g9tK1 CYS 77 HB3 -0.02 0.02 -0.01 -0.04 2.97 2.91 2g9tK1 ARG 78 H -0.22 0.58 -0.16 -0.55 8.46 8.11 2g9tK1 ARG 78 HA -0.29 0.03 0.40 -0.75 4.34 3.73 2g9tK1 ARG 78 HB2 -0.25 0.02 0.01 -0.04 1.90 1.63 2g9tK1 ARG 78 HB3 -0.21 -0.05 -0.04 -0.04 1.80 1.46 2g9tK1 ARG 78 HG2 -0.14 0.02 -0.08 -0.04 1.67 1.44 2g9tK1 ARG 78 HG3 -0.16 -0.01 -0.17 -0.04 1.67 1.29 2g9tK1 ARG 78 HD2 -0.12 -0.05 0.01 -0.04 3.22 3.02 2g9tK1 ARG 78 HD3 -0.10 -0.06 -0.03 -0.04 3.22 3.00 2g9tK1 CYS 79 H -0.29 0.27 -0.37 -0.55 8.50 7.56 2g9tK1 CYS 79 HA -0.21 0.11 0.68 -0.75 4.58 4.41 2g9tK1 CYS 79 HB2 -0.25 0.02 0.09 -0.04 2.97 2.79 2g9tK1 CYS 79 HB3 -0.23 -0.01 0.08 -0.04 2.97 2.76 2g9tK1 HIS 80 H -0.33 0.23 -0.38 -0.55 8.41 7.38 2g9tK1 HIS 80 HA -0.01 -0.01 0.31 -0.75 4.63 4.17 2g9tK1 HIS 80 HB2 -0.06 0.24 -0.02 -0.04 3.26 3.38 2g9tK1 HIS 80 HB3 -0.01 -0.09 0.20 -0.04 3.20 3.25 2g9tK1 HIS 80 HD2 -0.04 0.01 -0.18 -0.04 6.97 6.72 2g9tK1 HIS 80 HE1 0.01 -0.09 -0.01 -0.04 7.75 7.61 2g9tK1 ILE 81 H -0.08 0.31 -0.07 -0.55 8.25 7.86 2g9tK1 ILE 81 HA 0.00 0.15 0.89 -0.75 4.18 4.47 2g9tK1 ILE 81 HB -0.04 -0.03 0.11 -0.04 1.89 1.89 2g9tK1 ILE 81 HG12 -0.11 -0.07 -0.02 -0.04 1.49 1.26 2g9tK1 ILE 81 HG13 0.02 0.09 -0.23 -0.04 1.21 1.05 2g9tK1 ILE 81 HG23 -0.16 0.10 -0.11 -0.04 0.93 0.72 2g9tK1 ILE 81 HD13 -0.07 -0.02 -0.03 -0.04 0.88 0.72 2g9tK1 ASP 82 H 0.01 0.10 0.13 -0.55 8.40 8.09 2g9tK1 ASP 82 HA 0.10 -0.00 0.41 -0.75 4.63 4.39 2g9tK1 ASP 82 HB2 0.00 -0.00 0.10 -0.04 2.71 2.77 2g9tK1 ASP 82 HB3 0.02 0.12 0.06 -0.04 2.70 2.86 2g9tK1 HIS 83 H 0.11 0.07 0.15 -0.55 8.41 8.19 2g9tK1 HIS 83 HA -0.67 0.09 0.62 -0.75 4.63 3.92 2g9tK1 HIS 83 HB2 -0.32 0.12 0.11 -0.04 3.26 3.13 2g9tK1 HIS 83 HB3 -0.42 -0.12 0.16 -0.04 3.20 2.77 2g9tK1 HIS 83 HD2 -0.17 -0.11 0.08 -0.04 6.97 6.72 2g9tK1 HIS 83 HE1 -0.46 0.05 -0.14 -0.04 7.75 7.16 2g9tK1 PRO 84 HA -0.14 0.20 0.74 -0.51 4.44 4.72 2g9tK1 PRO 84 HB2 -0.13 0.04 0.04 -0.04 2.28 2.20 2g9tK1 PRO 84 HB3 -0.21 0.08 0.06 -0.04 2.02 1.90 2g9tK1 PRO 84 HG2 -0.27 -0.03 0.19 -0.04 2.03 1.87 2g9tK1 PRO 84 HG3 -0.39 0.04 0.10 -0.04 2.03 1.74 2g9tK1 PRO 84 HD2 -1.03 0.04 0.28 -0.04 3.68 2.93 2g9tK1 PRO 84 HD3 -2.01 0.23 0.17 -0.04 3.65 2.01 2g9tK1 ASN 85 H -0.25 0.08 0.12 -0.55 8.53 7.94 2g9tK1 ASN 85 HA -0.05 0.05 0.15 -0.75 4.76 4.16 2g9tK1 ASN 85 HB2 -0.07 0.14 0.01 -0.04 2.88 2.93 2g9tK1 ASN 85 HB3 -0.02 0.01 0.06 -0.04 2.79 2.79 2g9tK1 ASN 85 HD21 0.11 -0.07 0.11 -0.04 7.03 7.13 2g9tK1 ASN 85 HD22 0.03 0.10 0.14 -0.04 7.74 7.98 2g9tK1 PHE 89 HA -0.15 -0.03 0.22 -0.75 4.62 3.92 2g9tK1 PHE 89 HB2 -0.10 0.03 0.07 -0.04 3.15 3.12 2g9tK1 PHE 89 HB3 -0.14 -0.11 0.16 -0.04 3.06 2.93 2g9tK1 PHE 89 HD2 -0.12 -0.00 0.02 -0.04 7.28 7.14 2g9tK1 PHE 89 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.30 2g9tK1 PHE 89 HZ 0.06 0.05 -0.05 -0.04 7.32 7.33 2g9tK1 CYS 90 H 0.01 0.25 0.09 -0.55 8.50 8.30 2g9tK1 CYS 90 HA -0.36 0.14 0.90 -0.75 4.58 4.51 2g9tK1 CYS 90 HB2 -1.43 0.09 -0.11 -0.04 2.97 1.48 2g9tK1 CYS 90 HB3 -0.23 0.04 0.08 -0.04 2.97 2.82 2g9tK1 ASP 91 H -0.03 0.13 0.08 -0.55 8.40 8.03 2g9tK1 ASP 91 HA -0.02 0.28 0.69 -0.75 4.63 4.83 2g9tK1 ASP 91 HB2 0.00 0.02 -0.05 -0.04 2.71 2.64 2g9tK1 ASP 91 HB3 -0.01 0.07 0.02 -0.04 2.70 2.74 2g9tK1 LEU 92 H 0.01 -0.06 -0.15 -0.55 8.37 7.62 2g9tK1 LEU 92 HA 0.01 0.26 0.66 -0.75 4.35 4.52 2g9tK1 LEU 92 HB2 0.04 -0.07 -0.16 -0.04 1.64 1.41 2g9tK1 LEU 92 HB3 0.03 -0.04 -0.22 -0.04 1.64 1.38 2g9tK1 LEU 92 HG 0.07 -0.08 -0.12 -0.04 1.64 1.48 2g9tK1 LEU 92 HD13 0.08 0.00 -0.15 -0.04 0.93 0.82 2g9tK1 LEU 92 HD23 0.11 0.04 -0.16 -0.04 0.89 0.83 2g9tK1 LYS 93 H -0.01 -0.00 -0.20 -0.55 8.42 7.66 2g9tK1 LYS 93 HA -0.01 -0.19 0.40 -0.75 4.32 3.78 2g9tK1 LYS 93 HB2 0.04 -0.05 0.08 -0.04 1.87 1.90 2g9tK1 LYS 93 HB3 0.07 0.12 0.05 -0.04 1.79 1.99 2g9tK1 LYS 93 HG2 0.06 0.08 -0.19 -0.04 1.46 1.37 2g9tK1 LYS 93 HG3 0.06 -0.08 0.04 -0.04 1.46 1.45 2g9tK1 LYS 93 HD2 0.31 -0.02 -0.00 -0.04 1.69 1.94 2g9tK1 LYS 93 HD3 0.28 0.04 -0.03 -0.04 1.68 1.93 2g9tK1 LYS 93 HE2 0.10 0.03 -0.02 -0.04 2.99 3.05 2g9tK1 LYS 93 HE3 0.09 -0.03 -0.01 -0.04 2.99 2.99 2g9tK1 GLY 94 H -0.07 -0.01 0.22 -0.55 8.43 8.02 2g9tK1 GLY 94 HA2 -0.08 -0.03 0.39 -0.51 4.01 3.78 2g9tK1 GLY 94 HA3 -0.04 0.17 0.56 -0.51 4.01 4.19 2g9tK1 LYS 95 H -0.14 0.43 -0.38 -0.55 8.42 7.77 2g9tK1 LYS 95 HA -0.23 0.28 0.96 -0.75 4.32 4.58 2g9tK1 LYS 95 HB2 -0.06 0.04 -0.03 -0.04 1.87 1.78 2g9tK1 LYS 95 HB3 -0.03 -0.04 0.09 -0.04 1.79 1.77 2g9tK1 LYS 95 HG2 -0.02 -0.00 -0.23 -0.04 1.46 1.16 2g9tK1 LYS 95 HG3 -0.03 0.06 -0.29 -0.04 1.46 1.15 2g9tK1 LYS 95 HD2 -0.02 0.12 -0.10 -0.04 1.69 1.66 2g9tK1 LYS 95 HD3 -0.00 -0.08 -0.34 -0.04 1.68 1.21 2g9tK1 LYS 95 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.83 2g9tK1 LYS 95 HE3 -0.00 -0.07 -0.12 -0.04 2.99 2.76 2g9tK1 TYR 96 H 0.04 0.61 0.26 -0.55 8.29 8.64 2g9tK1 TYR 96 HA 0.06 0.24 0.99 -0.75 4.56 5.10 2g9tK1 TYR 96 HB2 0.01 0.04 -0.21 -0.04 3.06 2.86 2g9tK1 TYR 96 HB3 0.02 -0.11 -0.14 -0.04 2.98 2.71 2g9tK1 TYR 96 HD2 0.01 0.02 -0.50 -0.04 7.15 6.64 2g9tK1 TYR 96 HE2 0.01 0.11 -0.09 -0.04 6.85 6.84 2g9tK1 VAL 97 H 0.21 0.64 0.24 -0.55 8.24 8.77 2g9tK1 VAL 97 HA 0.19 0.38 1.14 -0.75 4.13 5.10 2g9tK1 VAL 97 HB 0.23 -0.07 0.03 -0.04 2.12 2.26 2g9tK1 VAL 97 HG13 0.40 0.03 -0.14 -0.04 0.97 1.23 2g9tK1 VAL 97 HG23 0.13 -0.00 -0.16 -0.04 0.95 0.87 2g9tK1 GLN 98 H 0.24 0.65 0.26 -0.55 8.47 9.08 2g9tK1 GLN 98 HA 0.15 0.19 0.89 -0.75 4.36 4.83 2g9tK1 GLN 98 HB2 0.17 0.28 0.10 -0.04 2.15 2.66 2g9tK1 GLN 98 HB3 0.15 -0.06 -0.13 -0.04 2.02 1.94 2g9tK1 GLN 98 HG2 0.05 0.06 -0.47 -0.04 2.40 2.00 2g9tK1 GLN 98 HG3 0.03 -0.12 -0.26 -0.04 2.39 2.00 2g9tK1 GLN 98 HE21 0.10 0.03 -0.21 -0.04 6.97 6.85 2g9tK1 GLN 98 HE22 0.07 0.48 -0.21 -0.04 7.69 7.99 2g9tK1 ILE 99 H 0.13 0.56 0.29 -0.55 8.25 8.68 2g9tK1 ILE 99 HA -0.45 0.25 0.89 -0.75 4.18 4.12 2g9tK1 ILE 99 HB 0.11 -0.05 -0.01 -0.04 1.89 1.89 2g9tK1 ILE 99 HG12 -0.21 0.13 -0.33 -0.04 1.49 1.03 2g9tK1 ILE 99 HG13 0.15 0.02 -0.43 -0.04 1.21 0.92 2g9tK1 ILE 99 HG23 -0.80 0.05 -0.30 -0.04 0.93 -0.17 2g9tK1 ILE 99 HD13 -0.32 0.01 -0.09 -0.04 0.88 0.43 2g9tK1 PRO 100 HA -0.01 0.25 0.53 -0.51 4.44 4.70 2g9tK1 PRO 100 HB2 -0.12 -0.10 0.07 -0.04 2.28 2.09 2g9tK1 PRO 100 HB3 0.08 0.08 0.13 -0.04 2.02 2.26 2g9tK1 PRO 100 HG2 -0.43 0.06 0.06 -0.04 2.03 1.68 2g9tK1 PRO 100 HG3 0.03 0.10 0.06 -0.04 2.03 2.18 2g9tK1 PRO 100 HD2 -1.38 0.08 0.13 -0.04 3.68 2.46 2g9tK1 PRO 100 HD3 -0.65 0.24 0.18 -0.04 3.65 3.38 2g9tK1 THR 101 H 0.02 0.76 0.35 -0.55 8.28 8.86 2g9tK1 THR 101 HA 0.02 0.05 0.35 -0.75 4.39 4.05 2g9tK1 THR 101 HB 0.02 -0.00 0.04 -0.04 4.32 4.33 2g9tK1 THR 101 HG23 0.01 0.00 -0.08 -0.04 1.22 1.12 2g9tK1 THR 102 H 0.02 0.09 -0.32 -0.55 8.28 7.53 2g9tK1 THR 102 HA 0.02 0.12 0.38 -0.75 4.39 4.15 2g9tK1 THR 102 HB 0.05 0.03 0.07 -0.04 4.32 4.44 2g9tK1 THR 102 HG23 0.04 0.00 0.02 -0.04 1.22 1.24 2g9tK1 CYS 103 H -0.09 0.57 -0.42 -0.55 8.50 8.01 2g9tK1 CYS 103 HA -0.01 0.21 0.88 -0.75 4.58 4.90 2g9tK1 CYS 103 HB2 -0.45 0.06 -0.04 -0.04 2.97 2.50 2g9tK1 CYS 103 HB3 0.02 -0.02 0.09 -0.04 2.97 3.02 2g9tK1 ALA 104 H -0.05 0.35 -0.19 -0.55 8.40 7.97 2g9tK1 ALA 104 HA -0.10 0.02 0.18 -0.75 4.34 3.68 2g9tK1 ALA 104 HB3 0.17 0.04 0.02 -0.04 1.41 1.60 2g9tK1 ASN 105 H -0.02 0.12 -0.86 -0.55 8.53 7.23 2g9tK1 ASN 105 HA 0.02 0.11 0.61 -0.75 4.76 4.74 2g9tK1 ASN 105 HB2 0.01 0.01 0.06 -0.04 2.88 2.91 2g9tK1 ASN 105 HB3 0.02 -0.01 -0.01 -0.04 2.79 2.74 2g9tK1 ASN 105 HD21 0.00 0.02 -0.05 -0.04 7.03 6.96 2g9tK1 ASN 105 HD22 0.00 -0.01 -0.12 -0.04 7.74 7.58 2g9tK1 ASP 106 H -0.05 0.47 -0.22 -0.55 8.40 8.05 2g9tK1 ASP 106 HA -0.00 0.20 0.68 -0.75 4.63 4.75 2g9tK1 ASP 106 HB2 0.02 0.12 -0.09 -0.04 2.71 2.72 2g9tK1 ASP 106 HB3 0.01 0.06 0.11 -0.04 2.70 2.84 2g9tK1 PRO 107 HA -0.22 0.08 0.43 -0.51 4.44 4.23 2g9tK1 PRO 107 HB2 -0.46 0.03 -0.06 -0.04 2.28 1.75 2g9tK1 PRO 107 HB3 -0.77 0.02 -0.03 -0.04 2.02 1.19 2g9tK1 PRO 107 HG2 -0.98 0.02 -0.06 -0.04 2.03 0.96 2g9tK1 PRO 107 HG3 -0.79 0.07 -0.07 -0.04 2.03 1.21 2g9tK1 PRO 107 HD2 -0.20 0.14 0.03 -0.04 3.68 3.61 2g9tK1 PRO 107 HD3 -0.17 0.24 -0.46 -0.04 3.65 3.22 2g9tK1 VAL 108 H -0.10 0.19 -0.13 -0.55 8.24 7.65 2g9tK1 VAL 108 HA -0.09 0.41 0.45 -0.75 4.13 4.15 2g9tK1 VAL 108 HB -0.12 -0.09 0.08 -0.04 2.12 1.96 2g9tK1 VAL 108 HG13 -0.34 -0.01 -0.14 -0.04 0.97 0.44 2g9tK1 VAL 108 HG23 -0.17 0.02 -0.07 -0.04 0.95 0.69 2g9tK1 GLY 109 H 0.19 0.09 -0.19 -0.55 8.43 7.96 2g9tK1 GLY 109 HA2 0.21 0.04 0.39 -0.51 4.01 4.14 2g9tK1 GLY 109 HA3 0.15 0.07 0.26 -0.51 4.01 3.99 2g9tK1 PHE 110 H 0.08 0.43 -0.30 -0.55 8.34 8.00 2g9tK1 PHE 110 HA -0.21 0.02 0.38 -0.75 4.62 4.06 2g9tK1 PHE 110 HB2 -0.24 0.12 0.09 -0.04 3.15 3.07 2g9tK1 PHE 110 HB3 -0.28 0.05 0.10 -0.04 3.06 2.88 2g9tK1 PHE 110 HD2 -0.59 0.03 -0.18 -0.04 7.28 6.50 2g9tK1 PHE 110 HE2 -2.34 0.00 -0.04 -0.04 7.38 4.96 2g9tK1 PHE 110 HZ -1.36 -0.02 -0.01 -0.04 7.32 5.89 2g9tK1 THR 111 H 0.04 0.46 -0.16 -0.55 8.28 8.08 2g9tK1 THR 111 HA -0.14 0.05 0.40 -0.75 4.39 3.95 2g9tK1 THR 111 HB 0.33 -0.06 0.04 -0.04 4.32 4.59 2g9tK1 THR 111 HG23 0.20 0.07 0.00 -0.04 1.22 1.45 2g9tK1 LEU 112 H -0.01 0.25 -0.30 -0.55 8.37 7.77 2g9tK1 LEU 112 HA 0.04 0.01 0.54 -0.75 4.35 4.19 2g9tK1 LEU 112 HB2 0.03 0.10 0.17 -0.04 1.64 1.90 2g9tK1 LEU 112 HB3 0.03 -0.05 0.04 -0.04 1.64 1.62 2g9tK1 LEU 112 HG -0.01 0.10 0.10 -0.04 1.64 1.79 2g9tK1 LEU 112 HD13 0.04 -0.04 -0.01 -0.04 0.93 0.88 2g9tK1 LEU 112 HD23 -0.00 -0.04 0.05 -0.04 0.89 0.85 2g9tK1 ARG 113 H -0.14 0.48 -0.11 -0.55 8.46 8.13 2g9tK1 ARG 113 HA -0.07 0.08 0.62 -0.75 4.34 4.22 2g9tK1 ARG 113 HB2 -0.26 0.06 0.09 -0.04 1.90 1.75 2g9tK1 ARG 113 HB3 -0.14 -0.07 0.06 -0.04 1.80 1.60 2g9tK1 ARG 113 HG2 -0.06 -0.05 -0.01 -0.04 1.67 1.51 2g9tK1 ARG 113 HG3 -0.07 0.10 0.05 -0.04 1.67 1.71 2g9tK1 ARG 113 HD2 -0.09 -0.01 -0.02 -0.04 3.22 3.05 2g9tK1 ARG 113 HD3 -0.07 -0.03 -0.01 -0.04 3.22 3.07 2g9tK1 ASN 114 H -0.33 0.31 -0.21 -0.55 8.53 7.76 2g9tK1 ASN 114 HA -0.09 0.17 0.98 -0.75 4.76 5.07 2g9tK1 ASN 114 HB2 -1.34 0.13 0.06 -0.04 2.88 1.69 2g9tK1 ASN 114 HB3 -0.29 -0.12 0.08 -0.04 2.79 2.42 2g9tK1 ASN 114 HD21 -0.94 -0.07 -0.04 -0.04 7.03 5.94 2g9tK1 ASN 114 HD22 -1.75 0.42 0.13 -0.04 7.74 6.49 2g9tK1 THR 115 H 0.27 0.17 0.21 -0.55 8.28 8.38 2g9tK1 THR 115 HA 0.23 0.23 0.93 -0.75 4.39 5.03 2g9tK1 THR 115 HB 0.13 -0.10 0.08 -0.04 4.32 4.39 2g9tK1 THR 115 HG23 0.06 0.02 -0.11 -0.04 1.22 1.15 2g9tK1 VAL 116 H 0.02 0.22 0.11 -0.55 8.24 8.04 2g9tK1 VAL 116 HA -0.26 0.09 0.48 -0.75 4.13 3.68 2g9tK1 VAL 116 HB -0.18 0.00 0.03 -0.04 2.12 1.94 2g9tK1 VAL 116 HG13 -0.27 0.05 -0.24 -0.04 0.97 0.46 2g9tK1 VAL 116 HG23 -0.86 0.01 -0.10 -0.04 0.95 -0.04 2g9tK1 CYS 117 H -0.04 0.84 0.20 -0.55 8.50 8.95 2g9tK1 CYS 117 HA 0.01 0.08 0.51 -0.75 4.58 4.43 2g9tK1 CYS 117 HB2 0.03 0.11 0.09 -0.04 2.97 3.16 2g9tK1 CYS 117 HB3 -0.01 -0.17 0.18 -0.04 2.97 2.93 2g9tK1 THR 118 H -0.01 0.17 0.20 -0.55 8.28 8.10 2g9tK1 THR 118 HA -0.03 0.17 0.41 -0.75 4.39 4.19 2g9tK1 THR 118 HB -0.01 0.05 0.11 -0.04 4.32 4.42 2g9tK1 THR 118 HG23 -0.01 0.02 0.08 -0.04 1.22 1.27 2g9tK1 VAL 119 H -0.01 -0.09 -0.25 -0.55 8.24 7.34 2g9tK1 VAL 119 HA -0.01 0.24 0.68 -0.75 4.13 4.28 2g9tK1 VAL 119 HB 0.00 -0.15 0.13 -0.04 2.12 2.07 2g9tK1 VAL 119 HG13 0.00 0.03 -0.12 -0.04 0.97 0.83 2g9tK1 VAL 119 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 2g9tK1 CYS 120 H -0.00 -0.05 0.03 -0.55 8.50 7.93 2g9tK1 CYS 120 HA -0.01 0.27 0.64 -0.75 4.58 4.72 2g9tK1 CYS 120 HB2 0.01 0.11 0.10 -0.04 2.97 3.15 2g9tK1 CYS 120 HB3 0.01 0.00 0.07 -0.04 2.97 3.01 2g9tK1 GLY 121 H -0.04 0.23 -0.21 -0.55 8.43 7.86 2g9tK1 GLY 121 HA2 -0.10 0.19 0.28 -0.51 4.01 3.88 2g9tK1 GLY 121 HA3 -0.07 0.11 0.39 -0.51 4.01 3.93 2g9tK1 MET 122 H -0.03 -0.06 -0.33 -0.55 8.47 7.50 2g9tK1 MET 122 HA -0.13 0.12 0.91 -0.75 4.52 4.67 2g9tK1 MET 122 HB2 0.05 -0.13 -0.20 -0.04 2.15 1.82 2g9tK1 MET 122 HB3 0.10 0.10 -0.02 -0.04 2.03 2.17 2g9tK1 MET 122 HG2 0.00 0.02 -0.20 -0.04 2.63 2.41 2g9tK1 MET 122 HG3 0.00 0.07 -0.28 -0.04 2.56 2.30 2g9tK1 MET 122 HE3 0.11 -0.02 0.05 -0.04 2.10 2.20 2g9tK1 TRP 123 H 0.22 0.31 0.14 -0.55 7.97 8.10 2g9tK1 TRP 123 HA 0.10 0.15 0.56 -0.75 4.62 4.68 2g9tK1 TRP 123 HB2 0.26 0.10 0.12 -0.04 3.23 3.68 2g9tK1 TRP 123 HB3 0.23 0.08 -0.03 -0.04 3.23 3.47 2g9tK1 TRP 123 HD1 0.12 0.03 0.07 -0.04 7.22 7.41 2g9tK1 TRP 123 HE1 0.10 0.63 0.22 -0.04 10.20 11.11 2g9tK1 TRP 123 HE3 0.03 0.03 -0.35 -0.04 7.59 7.26 2g9tK1 TRP 123 HZ2 0.17 0.02 -0.08 -0.04 7.44 7.51 2g9tK1 TRP 123 HZ3 -0.01 0.20 -0.48 -0.04 7.13 6.79 2g9tK1 TRP 123 HH2 0.08 0.01 -0.07 -0.04 7.19 7.17 2g9tK1 LYS 124 H 0.33 0.84 0.38 -0.55 8.42 9.42 2g9tK1 LYS 124 HA 0.15 -0.06 0.52 -0.75 4.32 4.17 2g9tK1 LYS 124 HB2 0.16 0.15 0.20 -0.04 1.87 2.35 2g9tK1 LYS 124 HB3 0.12 0.04 0.05 -0.04 1.79 1.96 2g9tK1 LYS 124 HG2 0.07 0.04 0.00 -0.04 1.46 1.53 2g9tK1 LYS 124 HG3 0.08 -0.05 0.05 -0.04 1.46 1.50 2g9tK1 LYS 124 HD2 0.07 -0.10 -0.05 -0.04 1.69 1.57 2g9tK1 LYS 124 HD3 0.08 0.09 -0.20 -0.04 1.68 1.60 2g9tK1 LYS 124 HE2 0.03 -0.10 0.02 -0.04 2.99 2.91 2g9tK1 LYS 124 HE3 0.04 0.08 -0.01 -0.04 2.99 3.05 2g9tK1 GLY 125 H 0.10 0.13 0.18 -0.55 8.43 8.29 2g9tK1 GLY 125 HA2 -0.05 0.01 0.37 -0.51 4.01 3.83 2g9tK1 GLY 125 HA3 -0.04 0.24 0.77 -0.51 4.01 4.47 2g9tK1 TYR 126 H 0.38 0.38 -0.56 -0.55 8.29 7.94 2g9tK1 TYR 126 HA 0.12 0.17 0.77 -0.75 4.56 4.87 2g9tK1 TYR 126 HB2 0.33 -0.04 0.12 -0.04 3.06 3.43 2g9tK1 TYR 126 HB3 0.17 -0.02 0.10 -0.04 2.98 3.19 2g9tK1 TYR 126 HD2 0.12 -0.00 -0.17 -0.04 7.15 7.05 2g9tK1 TYR 126 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 2g9tK1 GLY 127 H 0.14 0.20 -0.08 -0.55 8.43 8.14 2g9tK1 GLY 127 HA2 0.12 0.04 0.31 -0.51 4.01 3.97 2g9tK1 GLY 127 HA3 0.18 0.22 0.93 -0.51 4.01 4.83 2g9tK1 CYS 128 H 0.16 0.33 -0.17 -0.55 8.50 8.28 2g9tK1 CYS 128 HA 0.06 0.01 0.32 -0.75 4.58 4.22 2g9tK1 CYS 128 HB2 0.10 0.07 -0.27 -0.04 2.97 2.83 2g9tK1 CYS 128 HB3 0.10 -0.15 0.10 -0.04 2.97 2.97 2g9tK1 SER 129 H 0.04 0.06 0.10 -0.55 8.46 8.11 2g9tK1 SER 129 HA 0.02 0.06 0.20 -0.75 4.49 4.01 2g9tK1 SER 129 HB2 0.03 0.10 -0.13 -0.04 3.95 3.91 2g9tK1 SER 129 HB3 0.02 0.05 0.07 -0.04 3.93 4.02