============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 9 1.040 20.738 22.365 58.346 -99.200 -91.000 TRP6 9 1.020 22.979 21.635 58.401 -99.200 -91.000 PHE 11 1.000 18.224 25.273 61.425 -99.200 -91.000 HIS 14 0.900 13.920 24.376 67.299 -99.200 -91.000 TRP 20 1.040 2.623 15.428 65.357 -99.200 -91.000 TRP6 20 1.020 2.856 13.785 63.691 -99.200 -91.000 TYR 51 0.840 13.414 39.614 62.483 -99.200 -91.000 TYR 72 0.840 4.707 16.858 39.097 -99.200 -91.000 HIS 82 0.900 13.374 45.779 52.120 -99.200 -91.000 HIS 99 0.900 3.984 34.877 35.085 -99.200 -91.000 PHE 110 1.000 2.333 37.639 43.972 -99.200 -91.000 PHE 116 1.000 2.874 37.627 52.052 -99.200 -91.000 TRP 130 1.040 27.899 43.413 55.744 -99.200 -91.000 TRP6 130 1.020 27.122 45.627 55.789 -99.200 -91.000 TRP 133 1.040 33.018 38.451 55.341 -99.200 -91.000 TRP6 133 1.020 32.382 39.671 53.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gacC1 ASN 3 HA 0.04 -0.04 0.18 -0.75 4.76 4.18 2gacC1 ASN 3 HB2 0.02 -0.03 0.04 -0.04 2.88 2.87 2gacC1 ASN 3 HB3 0.02 -0.04 0.10 -0.04 2.79 2.83 2gacC1 ASN 3 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.95 2gacC1 ASN 3 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.66 2gacC1 LYS 4 H 0.05 0.28 0.13 -0.55 8.42 8.33 2gacC1 LYS 4 HA 0.08 0.06 0.57 -0.75 4.32 4.28 2gacC1 LYS 4 HB2 0.03 -0.06 0.02 -0.04 1.87 1.82 2gacC1 LYS 4 HB3 0.03 0.05 -0.18 -0.04 1.79 1.66 2gacC1 LYS 4 HG2 0.02 0.01 -0.03 -0.04 1.46 1.43 2gacC1 LYS 4 HG3 0.02 0.03 -0.12 -0.04 1.46 1.35 2gacC1 LYS 4 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 2gacC1 LYS 4 HD3 0.01 0.00 -0.06 -0.04 1.68 1.59 2gacC1 LYS 4 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 2gacC1 LYS 4 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 2gacC1 PRO 5 HA 0.06 0.04 0.37 -0.51 4.44 4.40 2gacC1 PRO 5 HB2 -0.08 -0.04 -0.02 -0.04 2.28 2.09 2gacC1 PRO 5 HB3 -0.09 0.04 0.10 -0.04 2.02 2.03 2gacC1 PRO 5 HG2 -0.52 -0.04 -0.06 -0.04 2.03 1.37 2gacC1 PRO 5 HG3 -0.38 0.29 -0.03 -0.04 2.03 1.87 2gacC1 PRO 5 HD2 0.05 0.10 0.38 -0.04 3.68 4.17 2gacC1 PRO 5 HD3 -0.05 0.10 0.17 -0.04 3.65 3.83 2gacC1 ILE 6 H 0.14 0.26 0.17 -0.55 8.25 8.27 2gacC1 ILE 6 HA 0.29 0.08 0.42 -0.75 4.18 4.21 2gacC1 ILE 6 HB 0.10 0.18 -0.07 -0.04 1.89 2.05 2gacC1 ILE 6 HG12 0.03 -0.07 -0.22 -0.04 1.49 1.19 2gacC1 ILE 6 HG13 0.03 -0.02 0.06 -0.04 1.21 1.24 2gacC1 ILE 6 HG23 0.06 -0.02 0.02 -0.04 0.93 0.94 2gacC1 ILE 6 HD13 0.00 0.00 -0.03 -0.04 0.88 0.81 2gacC1 VAL 7 H 0.12 0.27 0.12 -0.55 8.24 8.21 2gacC1 VAL 7 HA 0.09 0.20 0.95 -0.75 4.13 4.61 2gacC1 VAL 7 HB 0.07 -0.01 -0.22 -0.04 2.12 1.92 2gacC1 VAL 7 HG13 0.08 0.01 -0.02 -0.04 0.97 1.00 2gacC1 VAL 7 HG23 0.29 0.02 -0.09 -0.04 0.95 1.12 2gacC1 LEU 8 H 0.02 0.28 0.16 -0.55 8.37 8.28 2gacC1 LEU 8 HA -0.03 0.23 0.88 -0.75 4.35 4.68 2gacC1 LEU 8 HB2 -0.04 -0.02 -0.11 -0.04 1.64 1.44 2gacC1 LEU 8 HB3 -0.05 0.03 0.08 -0.04 1.64 1.67 2gacC1 LEU 8 HG -0.02 -0.01 -0.06 -0.04 1.64 1.51 2gacC1 LEU 8 HD13 -0.04 0.00 -0.04 -0.04 0.93 0.81 2gacC1 LEU 8 HD23 -0.01 -0.01 -0.27 -0.04 0.89 0.55 2gacC1 SER 9 H -0.05 0.27 0.14 -0.55 8.46 8.28 2gacC1 SER 9 HA -0.03 0.17 0.66 -0.75 4.49 4.54 2gacC1 SER 9 HB2 0.01 -0.02 0.13 -0.04 3.95 4.03 2gacC1 SER 9 HB3 0.02 0.06 -0.03 -0.04 3.93 3.94 2gacC1 THR 10 H -0.04 0.14 0.15 -0.55 8.28 7.97 2gacC1 THR 10 HA -0.29 0.15 0.79 -0.75 4.39 4.28 2gacC1 THR 10 HB -0.67 0.01 0.03 -0.04 4.32 3.65 2gacC1 THR 10 HG23 -0.18 0.02 -0.02 -0.04 1.22 1.00 2gacC1 TRP 11 H -0.50 0.14 0.17 -0.55 7.97 7.24 2gacC1 TRP 11 HA -0.26 0.09 0.36 -0.75 4.62 4.06 2gacC1 TRP 11 HB2 -1.40 0.21 0.07 -0.04 3.23 2.06 2gacC1 TRP 11 HB3 -0.83 -0.11 0.19 -0.04 3.23 2.44 2gacC1 TRP 11 HD1 -0.20 0.06 -0.20 -0.04 7.22 6.83 2gacC1 TRP 11 HE1 0.01 0.05 -0.03 -0.04 10.20 10.19 2gacC1 TRP 11 HE3 -0.12 -0.06 0.09 -0.04 7.59 7.46 2gacC1 TRP 11 HZ2 -0.00 0.03 0.00 -0.04 7.44 7.43 2gacC1 TRP 11 HZ3 -0.03 0.03 0.03 -0.04 7.13 7.11 2gacC1 TRP 11 HH2 -0.01 0.03 0.01 -0.04 7.19 7.19 2gacC1 ASN 12 H 0.06 0.18 0.17 -0.55 8.53 8.39 2gacC1 ASN 12 HA -0.03 0.13 0.48 -0.75 4.76 4.58 2gacC1 ASN 12 HB2 0.08 -0.01 0.17 -0.04 2.88 3.08 2gacC1 ASN 12 HB3 0.07 0.04 0.05 -0.04 2.79 2.91 2gacC1 ASN 12 HD21 0.05 0.07 0.03 -0.04 7.03 7.13 2gacC1 ASN 12 HD22 0.05 -0.13 -0.01 -0.04 7.74 7.60 2gacC1 PHE 13 H -0.31 0.11 -0.10 -0.55 8.34 7.49 2gacC1 PHE 13 HA -0.50 0.07 0.40 -0.75 4.62 3.85 2gacC1 PHE 13 HB2 -0.05 0.03 0.08 -0.04 3.15 3.17 2gacC1 PHE 13 HB3 0.07 0.04 0.09 -0.04 3.06 3.21 2gacC1 PHE 13 HD2 0.02 -0.00 -0.04 -0.04 7.28 7.21 2gacC1 PHE 13 HE2 -0.10 0.02 -0.02 -0.04 7.38 7.24 2gacC1 PHE 13 HZ -0.31 0.04 -0.04 -0.04 7.32 6.96 2gacC1 GLY 14 H -0.23 0.38 -0.65 -0.55 8.43 7.39 2gacC1 GLY 14 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.81 2gacC1 GLY 14 HA3 -0.08 0.14 0.03 -0.51 4.01 3.58 2gacC1 LEU 15 H -0.16 0.55 -0.29 -0.55 8.37 7.92 2gacC1 LEU 15 HA -0.05 0.07 0.33 -0.75 4.35 3.95 2gacC1 LEU 15 HB2 -0.02 0.12 0.19 -0.04 1.64 1.89 2gacC1 LEU 15 HB3 0.04 -0.01 -0.03 -0.04 1.64 1.61 2gacC1 LEU 15 HG -0.03 0.01 0.06 -0.04 1.64 1.63 2gacC1 LEU 15 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 2gacC1 LEU 15 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.83 2gacC1 HIS 16 H -0.38 0.19 -0.07 -0.55 8.41 7.61 2gacC1 HIS 16 HA 0.04 0.08 0.43 -0.75 4.63 4.43 2gacC1 HIS 16 HB2 0.06 0.03 0.02 -0.04 3.26 3.33 2gacC1 HIS 16 HB3 0.05 0.01 0.07 -0.04 3.20 3.29 2gacC1 HIS 16 HD2 0.09 0.02 -0.05 -0.04 6.97 6.98 2gacC1 HIS 16 HE1 0.11 -0.02 -0.03 -0.04 7.75 7.77 2gacC1 ALA 17 H -0.03 0.36 -0.25 -0.55 8.40 7.94 2gacC1 ALA 17 HA 0.12 0.11 0.58 -0.75 4.34 4.39 2gacC1 ALA 17 HB3 0.09 -0.00 0.02 -0.04 1.41 1.47 2gacC1 ASN 18 H 0.03 0.61 -0.23 -0.55 8.53 8.40 2gacC1 ASN 18 HA 0.08 -0.06 0.32 -0.75 4.76 4.35 2gacC1 ASN 18 HB2 -0.00 0.26 0.21 -0.04 2.88 3.30 2gacC1 ASN 18 HB3 -0.01 -0.04 -0.07 -0.04 2.79 2.63 2gacC1 ASN 18 HD21 -0.04 -0.09 -0.10 -0.04 7.03 6.76 2gacC1 ASN 18 HD22 -0.06 0.01 -0.04 -0.04 7.74 7.62 2gacC1 VAL 19 H 0.08 0.38 -0.19 -0.55 8.24 7.96 2gacC1 VAL 19 HA 0.12 0.03 0.44 -0.75 4.13 3.96 2gacC1 VAL 19 HB 0.10 0.15 0.14 -0.04 2.12 2.47 2gacC1 VAL 19 HG13 0.09 -0.01 -0.08 -0.04 0.97 0.93 2gacC1 VAL 19 HG23 0.05 0.05 0.03 -0.04 0.95 1.04 2gacC1 GLU 20 H 0.11 0.36 -0.28 -0.55 8.60 8.24 2gacC1 GLU 20 HA 0.09 0.02 0.41 -0.75 4.29 4.07 2gacC1 GLU 20 HB2 0.10 0.09 0.18 -0.04 2.09 2.41 2gacC1 GLU 20 HB3 0.09 0.08 0.06 -0.04 1.99 2.18 2gacC1 GLU 20 HG2 0.07 0.03 -0.00 -0.04 2.34 2.40 2gacC1 GLU 20 HG3 0.06 -0.05 -0.12 -0.04 2.34 2.19 2gacC1 ALA 21 H 0.12 0.53 -0.02 -0.55 8.40 8.48 2gacC1 ALA 21 HA 0.07 0.07 0.49 -0.75 4.34 4.22 2gacC1 ALA 21 HB3 0.12 -0.01 0.03 -0.04 1.41 1.51 2gacC1 TRP 22 H 0.31 0.56 -0.37 -0.55 7.97 7.92 2gacC1 TRP 22 HA 0.01 -0.08 0.30 -0.75 4.62 4.09 2gacC1 TRP 22 HB2 0.01 0.14 0.09 -0.04 3.23 3.43 2gacC1 TRP 22 HB3 0.02 0.14 0.08 -0.04 3.23 3.43 2gacC1 TRP 22 HD1 0.01 0.03 -0.11 -0.04 7.22 7.12 2gacC1 TRP 22 HE1 0.01 0.02 -0.02 -0.04 10.20 10.17 2gacC1 TRP 22 HE3 0.00 -0.05 -0.14 -0.04 7.59 7.37 2gacC1 TRP 22 HZ2 0.00 0.03 -0.03 -0.04 7.44 7.40 2gacC1 TRP 22 HZ3 -0.00 -0.06 -0.51 -0.04 7.13 6.52 2gacC1 TRP 22 HH2 0.00 0.21 -0.08 -0.04 7.19 7.28 2gacC1 LYS 23 H 0.14 0.42 -0.24 -0.55 8.42 8.18 2gacC1 LYS 23 HA 0.00 0.03 0.43 -0.75 4.32 4.03 2gacC1 LYS 23 HB2 0.04 0.16 0.10 -0.04 1.87 2.13 2gacC1 LYS 23 HB3 0.02 -0.05 0.02 -0.04 1.79 1.74 2gacC1 LYS 23 HG2 0.08 -0.05 0.03 -0.04 1.46 1.48 2gacC1 LYS 23 HG3 0.11 0.26 0.09 -0.04 1.46 1.88 2gacC1 LYS 23 HD2 0.05 0.03 0.03 -0.04 1.69 1.76 2gacC1 LYS 23 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.65 2gacC1 LYS 23 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.95 2gacC1 LYS 23 HE3 0.07 -0.00 -0.11 -0.04 2.99 2.92 2gacC1 VAL 24 H -0.02 0.33 -0.35 -0.55 8.24 7.64 2gacC1 VAL 24 HA -0.07 0.10 0.55 -0.75 4.13 3.95 2gacC1 VAL 24 HB -0.03 0.16 0.15 -0.04 2.12 2.36 2gacC1 VAL 24 HG13 -0.04 -0.04 -0.19 -0.04 0.97 0.66 2gacC1 VAL 24 HG23 -0.00 0.02 -0.09 -0.04 0.95 0.84 2gacC1 LEU 25 H -0.18 0.46 0.06 -0.55 8.37 8.15 2gacC1 LEU 25 HA -0.22 0.06 0.23 -0.75 4.35 3.67 2gacC1 LEU 25 HB2 -0.52 0.03 0.05 -0.04 1.64 1.15 2gacC1 LEU 25 HB3 -0.48 -0.01 -0.05 -0.04 1.64 1.06 2gacC1 LEU 25 HG -0.03 0.07 -0.04 -0.04 1.64 1.60 2gacC1 LEU 25 HD13 0.19 -0.02 -0.23 -0.04 0.93 0.82 2gacC1 LEU 25 HD23 -0.05 -0.00 -0.10 -0.04 0.89 0.70 2gacC1 SER 26 H -0.82 0.73 -0.06 -0.55 8.46 7.76 2gacC1 SER 26 HA -0.64 0.07 0.49 -0.75 4.49 3.66 2gacC1 SER 26 HB2 -0.23 -0.04 0.08 -0.04 3.95 3.72 2gacC1 SER 26 HB3 -1.16 -0.05 0.09 -0.04 3.93 2.77 2gacC1 LYS 27 H -0.24 0.26 -0.56 -0.55 8.42 7.33 2gacC1 LYS 27 HA -0.10 0.14 0.74 -0.75 4.32 4.35 2gacC1 LYS 27 HB2 -0.09 0.09 0.13 -0.04 1.87 1.96 2gacC1 LYS 27 HB3 -0.06 -0.07 0.18 -0.04 1.79 1.80 2gacC1 LYS 27 HG2 -0.06 -0.03 -0.04 -0.04 1.46 1.29 2gacC1 LYS 27 HG3 -0.10 0.10 -0.01 -0.04 1.46 1.41 2gacC1 LYS 27 HD2 -0.04 -0.02 0.06 -0.04 1.69 1.65 2gacC1 LYS 27 HD3 -0.03 -0.06 0.03 -0.04 1.68 1.58 2gacC1 LYS 27 HE2 -0.01 -0.07 0.01 -0.04 2.99 2.87 2gacC1 LYS 27 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.89 2gacC1 GLY 28 H -0.18 0.39 -0.46 -0.55 8.43 7.64 2gacC1 GLY 28 HA2 -0.10 0.03 0.31 -0.51 4.01 3.74 2gacC1 GLY 28 HA3 -0.07 0.02 0.45 -0.51 4.01 3.89 2gacC1 GLY 29 H -0.12 0.40 -0.16 -0.55 8.43 8.01 2gacC1 GLY 29 HA2 -0.05 0.08 0.43 -0.51 4.01 3.96 2gacC1 GLY 29 HA3 -0.06 -0.00 0.18 -0.51 4.01 3.62 2gacC1 LYS 30 H -0.03 0.09 0.13 -0.55 8.42 8.06 2gacC1 LYS 30 HA -0.02 0.20 0.48 -0.75 4.32 4.22 2gacC1 LYS 30 HB2 -0.01 -0.08 0.14 -0.04 1.87 1.88 2gacC1 LYS 30 HB3 -0.01 -0.14 0.08 -0.04 1.79 1.68 2gacC1 LYS 30 HG2 -0.01 0.05 0.06 -0.04 1.46 1.52 2gacC1 LYS 30 HG3 -0.02 0.08 0.06 -0.04 1.46 1.54 2gacC1 LYS 30 HD2 -0.01 0.09 0.03 -0.04 1.69 1.77 2gacC1 LYS 30 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.67 2gacC1 LYS 30 HE2 0.00 -0.15 0.03 -0.04 2.99 2.83 2gacC1 LYS 30 HE3 -0.00 0.04 0.03 -0.04 2.99 3.02 2gacC1 ALA 31 H -0.01 0.24 0.20 -0.55 8.40 8.28 2gacC1 ALA 31 HA -0.00 0.11 0.40 -0.75 4.34 4.09 2gacC1 ALA 31 HB3 -0.00 0.04 0.14 -0.04 1.41 1.55 2gacC1 LEU 32 H -0.00 0.09 -0.14 -0.55 8.37 7.77 2gacC1 LEU 32 HA 0.01 0.10 0.34 -0.75 4.35 4.05 2gacC1 LEU 32 HB2 0.00 -0.04 0.11 -0.04 1.64 1.67 2gacC1 LEU 32 HB3 0.01 0.00 0.05 -0.04 1.64 1.65 2gacC1 LEU 32 HG 0.02 0.02 -0.18 -0.04 1.64 1.46 2gacC1 LEU 32 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 2gacC1 LEU 32 HD23 0.01 0.01 -0.05 -0.04 0.89 0.83 2gacC1 ASP 33 H 0.00 0.14 -0.28 -0.55 8.40 7.71 2gacC1 ASP 33 HA 0.02 0.07 0.37 -0.75 4.63 4.33 2gacC1 ASP 33 HB2 -0.01 0.08 0.12 -0.04 2.71 2.86 2gacC1 ASP 33 HB3 0.00 0.04 0.01 -0.04 2.70 2.71 2gacC1 ALA 34 H 0.00 0.49 -0.11 -0.55 8.40 8.23 2gacC1 ALA 34 HA 0.02 0.05 0.48 -0.75 4.34 4.14 2gacC1 ALA 34 HB3 0.01 0.02 0.09 -0.04 1.41 1.50 2gacC1 VAL 35 H 0.03 0.62 -0.01 -0.55 8.24 8.33 2gacC1 VAL 35 HA 0.05 0.01 0.46 -0.75 4.13 3.90 2gacC1 VAL 35 HB 0.03 -0.04 0.09 -0.04 2.12 2.16 2gacC1 VAL 35 HG13 0.03 0.03 0.08 -0.04 0.97 1.07 2gacC1 VAL 35 HG23 0.02 0.05 0.05 -0.04 0.95 1.02 2gacC1 GLU 36 H 0.03 0.45 -0.21 -0.55 8.60 8.33 2gacC1 GLU 36 HA 0.04 -0.02 0.42 -0.75 4.29 3.98 2gacC1 GLU 36 HB2 0.04 0.07 0.09 -0.04 2.09 2.24 2gacC1 GLU 36 HB3 0.03 0.11 0.15 -0.04 1.99 2.24 2gacC1 GLU 36 HG2 0.05 -0.01 -0.25 -0.04 2.34 2.09 2gacC1 GLU 36 HG3 0.05 -0.09 -0.12 -0.04 2.34 2.14 2gacC1 LYS 37 H 0.04 0.62 -0.07 -0.55 8.42 8.45 2gacC1 LYS 37 HA 0.04 -0.02 0.34 -0.75 4.32 3.92 2gacC1 LYS 37 HB2 0.04 0.12 0.14 -0.04 1.87 2.12 2gacC1 LYS 37 HB3 0.04 -0.01 -0.08 -0.04 1.79 1.70 2gacC1 LYS 37 HG2 0.03 -0.05 0.01 -0.04 1.46 1.40 2gacC1 LYS 37 HG3 0.03 0.04 0.06 -0.04 1.46 1.55 2gacC1 LYS 37 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.59 2gacC1 LYS 37 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 2gacC1 LYS 37 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 2gacC1 LYS 37 HE3 0.01 0.01 -0.04 -0.04 2.99 2.92 2gacC1 GLY 38 H 0.06 0.61 -0.16 -0.55 8.43 8.39 2gacC1 GLY 38 HA2 0.08 0.06 0.43 -0.51 4.01 4.06 2gacC1 GLY 38 HA3 0.07 0.03 0.32 -0.51 4.01 3.92 2gacC1 VAL 39 H 0.06 0.59 -0.01 -0.55 8.24 8.33 2gacC1 VAL 39 HA 0.09 0.01 0.39 -0.75 4.13 3.86 2gacC1 VAL 39 HB 0.07 -0.07 0.11 -0.04 2.12 2.19 2gacC1 VAL 39 HG13 0.07 0.02 0.10 -0.04 0.97 1.11 2gacC1 VAL 39 HG23 0.05 0.07 0.09 -0.04 0.95 1.12 2gacC1 ARG 40 H 0.06 0.62 -0.18 -0.55 8.46 8.40 2gacC1 ARG 40 HA 0.06 -0.09 0.33 -0.75 4.34 3.88 2gacC1 ARG 40 HB2 0.05 0.22 0.11 -0.04 1.90 2.23 2gacC1 ARG 40 HB3 0.05 -0.04 -0.04 -0.04 1.80 1.74 2gacC1 ARG 40 HG2 0.06 -0.17 -0.01 -0.04 1.67 1.52 2gacC1 ARG 40 HG3 0.06 0.21 -0.03 -0.04 1.67 1.86 2gacC1 ARG 40 HD2 0.05 0.02 -0.14 -0.04 3.22 3.10 2gacC1 ARG 40 HD3 0.05 0.02 -0.06 -0.04 3.22 3.19 2gacC1 LEU 41 H 0.07 0.48 -0.28 -0.55 8.37 8.10 2gacC1 LEU 41 HA 0.06 0.01 0.39 -0.75 4.35 4.06 2gacC1 LEU 41 HB2 0.08 0.05 0.16 -0.04 1.64 1.89 2gacC1 LEU 41 HB3 0.10 0.15 0.19 -0.04 1.64 2.04 2gacC1 LEU 41 HG 0.12 -0.04 -0.20 -0.04 1.64 1.48 2gacC1 LEU 41 HD13 0.06 -0.01 0.03 -0.04 0.93 0.96 2gacC1 LEU 41 HD23 0.15 -0.05 -0.13 -0.04 0.89 0.82 2gacC1 VAL 42 H 0.08 0.33 -0.18 -0.55 8.24 7.92 2gacC1 VAL 42 HA 0.02 0.02 0.47 -0.75 4.13 3.89 2gacC1 VAL 42 HB 0.07 0.14 0.19 -0.04 2.12 2.48 2gacC1 VAL 42 HG13 -0.10 -0.02 -0.02 -0.04 0.97 0.78 2gacC1 VAL 42 HG23 0.17 -0.01 -0.00 -0.04 0.95 1.07 2gacC1 GLU 43 H 0.05 0.39 0.00 -0.55 8.60 8.50 2gacC1 GLU 43 HA 0.02 0.02 0.25 -0.75 4.29 3.83 2gacC1 GLU 43 HB2 0.05 0.07 0.11 -0.04 2.09 2.28 2gacC1 GLU 43 HB3 0.05 0.19 0.11 -0.04 1.99 2.29 2gacC1 GLU 43 HG2 0.03 -0.07 0.07 -0.04 2.34 2.33 2gacC1 GLU 43 HG3 0.04 0.13 0.01 -0.04 2.34 2.48 2gacC1 ASP 44 H 0.06 0.50 -0.31 -0.55 8.40 8.11 2gacC1 ASP 44 HA 0.11 -0.03 0.55 -0.75 4.63 4.51 2gacC1 ASP 44 HB2 0.06 0.17 0.15 -0.04 2.71 3.04 2gacC1 ASP 44 HB3 0.07 -0.08 0.00 -0.04 2.70 2.66 2gacC1 ASP 45 H 0.04 0.32 -0.25 -0.55 8.40 7.95 2gacC1 ASP 45 HA 0.03 0.07 0.50 -0.75 4.63 4.47 2gacC1 ASP 45 HB2 0.01 0.10 0.16 -0.04 2.71 2.94 2gacC1 ASP 45 HB3 -0.04 0.10 0.30 -0.04 2.70 3.03 2gacC1 PRO 46 HA -0.45 0.37 0.07 -0.51 4.44 3.93 2gacC1 PRO 46 HB2 -0.38 -0.08 0.02 -0.04 2.28 1.79 2gacC1 PRO 46 HB3 -1.18 0.01 0.04 -0.04 2.02 0.84 2gacC1 PRO 46 HG2 -0.11 -0.04 0.04 -0.04 2.03 1.88 2gacC1 PRO 46 HG3 -0.06 0.01 0.09 -0.04 2.03 2.02 2gacC1 PRO 46 HD2 -0.01 -0.01 0.26 -0.04 3.68 3.88 2gacC1 PRO 46 HD3 0.10 0.36 0.35 -0.04 3.65 4.42 2gacC1 THR 47 H -0.11 0.02 -0.48 -0.55 8.28 7.17 2gacC1 THR 47 HA -0.11 0.11 0.58 -0.75 4.39 4.22 2gacC1 THR 47 HB -0.06 -0.02 0.09 -0.04 4.32 4.28 2gacC1 THR 47 HG23 -0.06 -0.00 -0.03 -0.04 1.22 1.09 2gacC1 GLU 48 H -0.13 0.52 -0.09 -0.55 8.60 8.35 2gacC1 GLU 48 HA -0.23 0.00 0.90 -0.75 4.29 4.21 2gacC1 GLU 48 HB2 -0.24 -0.08 0.11 -0.04 2.09 1.84 2gacC1 GLU 48 HB3 -0.22 0.30 0.28 -0.04 1.99 2.30 2gacC1 GLU 48 HG2 -1.08 -0.06 0.02 -0.04 2.34 1.18 2gacC1 GLU 48 HG3 -0.56 -0.03 -0.07 -0.04 2.34 1.64 2gacC1 ARG 49 H -0.17 0.19 0.06 -0.55 8.46 7.98 2gacC1 ARG 49 HA -0.13 0.30 -0.05 -0.75 4.34 3.70 2gacC1 ARG 49 HB2 -0.11 -0.07 0.07 -0.04 1.90 1.74 2gacC1 ARG 49 HB3 -0.10 -0.02 0.11 -0.04 1.80 1.76 2gacC1 ARG 49 HG2 -0.13 0.25 -0.18 -0.04 1.67 1.57 2gacC1 ARG 49 HG3 -0.13 0.06 -0.39 -0.04 1.67 1.17 2gacC1 ARG 49 HD2 -0.09 -0.05 0.04 -0.04 3.22 3.09 2gacC1 ARG 49 HD3 -0.08 -0.06 0.03 -0.04 3.22 3.07 2gacC1 SER 50 H -0.23 0.07 -0.40 -0.55 8.46 7.36 2gacC1 SER 50 HA -0.10 0.20 0.92 -0.75 4.49 4.76 2gacC1 SER 50 HB2 -0.08 0.01 0.15 -0.04 3.95 3.98 2gacC1 SER 50 HB3 -0.15 -0.03 -0.01 -0.04 3.93 3.70 2gacC1 VAL 51 H -0.13 0.56 -0.13 -0.55 8.24 7.99 2gacC1 VAL 51 HA -0.03 0.08 0.81 -0.75 4.13 4.24 2gacC1 VAL 51 HB -0.11 0.12 -0.08 -0.04 2.12 2.01 2gacC1 VAL 51 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 2gacC1 VAL 51 HG23 0.00 -0.04 -0.23 -0.04 0.95 0.64 2gacC1 GLY 52 H -0.01 0.02 0.09 -0.55 8.43 7.99 2gacC1 GLY 52 HA2 0.02 -0.05 0.35 -0.51 4.01 3.82 2gacC1 GLY 52 HA3 0.04 0.06 0.32 -0.51 4.01 3.92 2gacC1 TYR 53 H 0.15 0.59 0.30 -0.55 8.29 8.77 2gacC1 TYR 53 HA -0.03 -0.10 0.50 -0.75 4.56 4.18 2gacC1 TYR 53 HB2 -0.01 -0.10 0.17 -0.04 3.06 3.09 2gacC1 TYR 53 HB3 -0.02 0.19 0.01 -0.04 2.98 3.12 2gacC1 TYR 53 HD2 -0.01 0.15 0.10 -0.04 7.15 7.35 2gacC1 TYR 53 HE2 -0.00 0.00 -0.02 -0.04 6.85 6.79 2gacC1 GLY 54 H -0.02 0.36 0.30 -0.55 8.43 8.52 2gacC1 GLY 54 HA2 -0.21 -0.24 0.43 -0.51 4.01 3.48 2gacC1 GLY 54 HA3 -0.26 0.31 0.78 -0.51 4.01 4.34 2gacC1 GLY 55 H -0.05 0.51 -0.34 -0.55 8.43 8.00 2gacC1 GLY 55 HA2 -0.09 0.06 0.03 -0.51 4.01 3.49 2gacC1 GLY 55 HA3 -0.07 -0.03 0.04 -0.51 4.01 3.44 2gacC1 ARG 56 H -0.10 0.34 0.24 -0.55 8.46 8.39 2gacC1 ARG 56 HA -0.09 0.07 0.70 -0.75 4.34 4.27 2gacC1 ARG 56 HB2 -0.11 -0.06 0.19 -0.04 1.90 1.88 2gacC1 ARG 56 HB3 -0.11 0.04 0.09 -0.04 1.80 1.78 2gacC1 ARG 56 HG2 -0.06 -0.04 0.09 -0.04 1.67 1.62 2gacC1 ARG 56 HG3 -0.09 0.16 0.18 -0.04 1.67 1.88 2gacC1 ARG 56 HD2 -0.09 -0.02 0.06 -0.04 3.22 3.12 2gacC1 ARG 56 HD3 -0.09 -0.00 0.03 -0.04 3.22 3.12 2gacC1 PRO 57 HA -0.20 0.05 0.46 -0.51 4.44 4.25 2gacC1 PRO 57 HB2 -0.51 -0.15 -0.31 -0.04 2.28 1.27 2gacC1 PRO 57 HB3 -0.32 -0.03 -0.49 -0.04 2.02 1.14 2gacC1 PRO 57 HG2 -0.39 0.06 -0.08 -0.04 2.03 1.59 2gacC1 PRO 57 HG3 -0.41 0.02 -0.09 -0.04 2.03 1.52 2gacC1 PRO 57 HD2 -0.09 0.05 0.22 -0.04 3.68 3.82 2gacC1 PRO 57 HD3 -0.13 0.18 0.12 -0.04 3.65 3.78 2gacC1 ASP 58 H -0.22 0.45 0.23 -0.55 8.40 8.32 2gacC1 ASP 58 HA -0.17 0.18 0.60 -0.75 4.63 4.49 2gacC1 ASP 58 HB2 -0.08 -0.07 0.19 -0.04 2.71 2.71 2gacC1 ASP 58 HB3 -0.11 0.08 0.15 -0.04 2.70 2.78 2gacC1 ARG 59 H -0.06 0.14 0.14 -0.55 8.46 8.14 2gacC1 ARG 59 HA 0.09 0.16 0.28 -0.75 4.34 4.11 2gacC1 ARG 59 HB2 0.14 -0.09 0.06 -0.04 1.90 1.97 2gacC1 ARG 59 HB3 0.37 0.08 -0.03 -0.04 1.80 2.18 2gacC1 ARG 59 HG2 0.35 0.08 0.05 -0.04 1.67 2.11 2gacC1 ARG 59 HG3 0.06 -0.04 0.11 -0.04 1.67 1.76 2gacC1 ARG 59 HD2 0.09 -0.04 0.03 -0.04 3.22 3.26 2gacC1 ARG 59 HD3 0.17 0.01 -0.03 -0.04 3.22 3.34 2gacC1 ASP 60 H 0.00 -0.04 -0.33 -0.55 8.40 7.49 2gacC1 ASP 60 HA 0.36 0.24 0.63 -0.75 4.63 5.10 2gacC1 ASP 60 HB2 -0.01 -0.08 -0.03 -0.04 2.71 2.55 2gacC1 ASP 60 HB3 0.09 0.05 0.10 -0.04 2.70 2.90 2gacC1 GLY 61 H -0.50 0.41 -0.34 -0.55 8.43 7.46 2gacC1 GLY 61 HA2 -2.01 0.11 0.15 -0.51 4.01 1.75 2gacC1 GLY 61 HA3 -1.65 0.16 0.50 -0.51 4.01 2.50 2gacC1 ARG 62 H -0.31 -0.04 -0.08 -0.55 8.46 7.47 2gacC1 ARG 62 HA -0.22 0.17 0.52 -0.75 4.34 4.05 2gacC1 ARG 62 HB2 -0.15 -0.08 -0.05 -0.04 1.90 1.57 2gacC1 ARG 62 HB3 -0.15 0.04 -0.11 -0.04 1.80 1.54 2gacC1 ARG 62 HG2 -0.11 0.08 -0.16 -0.04 1.67 1.44 2gacC1 ARG 62 HG3 -0.14 -0.01 -0.23 -0.04 1.67 1.25 2gacC1 ARG 62 HD2 -0.07 -0.05 -0.08 -0.04 3.22 2.98 2gacC1 ARG 62 HD3 -0.08 -0.00 -0.08 -0.04 3.22 3.02 2gacC1 VAL 63 H -0.17 0.14 0.12 -0.55 8.24 7.78 2gacC1 VAL 63 HA -0.14 0.19 0.64 -0.75 4.13 4.07 2gacC1 VAL 63 HB -0.10 -0.19 0.09 -0.04 2.12 1.88 2gacC1 VAL 63 HG13 -0.06 0.03 -0.20 -0.04 0.97 0.70 2gacC1 VAL 63 HG23 -0.11 0.06 -0.26 -0.04 0.95 0.61 2gacC1 THR 64 H -0.11 0.35 0.07 -0.55 8.28 8.05 2gacC1 THR 64 HA -0.10 0.31 0.58 -0.75 4.39 4.42 2gacC1 THR 64 HB -0.07 -0.08 -0.18 -0.04 4.32 3.94 2gacC1 THR 64 HG23 -0.10 0.02 -0.38 -0.04 1.22 0.72 2gacC1 LEU 65 H -0.06 0.62 0.24 -0.55 8.37 8.63 2gacC1 LEU 65 HA -0.04 0.23 0.88 -0.75 4.35 4.67 2gacC1 LEU 65 HB2 -0.04 -0.03 -0.02 -0.04 1.64 1.51 2gacC1 LEU 65 HB3 -0.02 0.00 0.03 -0.04 1.64 1.61 2gacC1 LEU 65 HG -0.05 0.00 -0.21 -0.04 1.64 1.34 2gacC1 LEU 65 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.82 2gacC1 LEU 65 HD23 -0.03 0.03 -0.18 -0.04 0.89 0.67 2gacC1 ASP 66 H -0.02 0.34 0.25 -0.55 8.40 8.42 2gacC1 ASP 66 HA -0.02 0.17 1.00 -0.75 4.63 5.03 2gacC1 ASP 66 HB2 -0.00 0.05 0.09 -0.04 2.71 2.80 2gacC1 ASP 66 HB3 -0.01 0.10 0.16 -0.04 2.70 2.91 2gacC1 ALA 67 H -0.01 0.75 0.39 -0.55 8.40 8.98 2gacC1 ALA 67 HA 0.01 0.14 0.66 -0.75 4.34 4.40 2gacC1 ALA 67 HB3 0.00 0.01 -0.20 -0.04 1.41 1.18 2gacC1 CYS 68 H 0.01 0.28 0.25 -0.55 8.50 8.49 2gacC1 CYS 68 HA 0.00 0.20 0.65 -0.75 4.58 4.68 2gacC1 CYS 68 HB2 0.00 0.16 0.24 -0.04 2.97 3.33 2gacC1 CYS 68 HB3 0.00 -0.02 0.02 -0.04 2.97 2.93 2gacC1 ILE 69 H 0.01 0.68 0.38 -0.55 8.25 8.77 2gacC1 ILE 69 HA 0.01 0.09 0.74 -0.75 4.18 4.27 2gacC1 ILE 69 HB 0.02 -0.00 -0.21 -0.04 1.89 1.65 2gacC1 ILE 69 HG12 0.01 -0.01 -0.15 -0.04 1.49 1.30 2gacC1 ILE 69 HG13 0.01 0.00 0.07 -0.04 1.21 1.25 2gacC1 ILE 69 HG23 0.02 0.01 -0.20 -0.04 0.93 0.72 2gacC1 ILE 69 HD13 0.03 -0.00 -0.06 -0.04 0.88 0.81 2gacC1 MET 70 H -0.01 0.26 0.16 -0.55 8.47 8.33 2gacC1 MET 70 HA -0.02 0.34 0.82 -0.75 4.52 4.91 2gacC1 MET 70 HB2 -0.04 0.00 -0.11 -0.04 2.15 1.97 2gacC1 MET 70 HB3 -0.05 -0.05 0.08 -0.04 2.03 1.97 2gacC1 MET 70 HG2 -0.14 0.10 -0.07 -0.04 2.63 2.47 2gacC1 MET 70 HG3 -0.10 0.11 0.03 -0.04 2.56 2.56 2gacC1 MET 70 HE3 -0.36 0.00 -0.05 -0.04 2.10 1.66 2gacC1 ASP 71 H -0.02 0.43 0.16 -0.55 8.40 8.41 2gacC1 ASP 71 HA -0.02 0.16 0.77 -0.75 4.63 4.79 2gacC1 ASP 71 HB2 -0.00 -0.08 0.18 -0.04 2.71 2.77 2gacC1 ASP 71 HB3 0.00 0.08 0.03 -0.04 2.70 2.77 2gacC1 GLU 72 H -0.01 0.11 0.15 -0.55 8.60 8.31 2gacC1 GLU 72 HA -0.04 0.18 0.48 -0.75 4.29 4.16 2gacC1 GLU 72 HB2 -0.00 0.07 0.18 -0.04 2.09 2.30 2gacC1 GLU 72 HB3 -0.01 -0.05 0.15 -0.04 1.99 2.03 2gacC1 GLU 72 HG2 0.01 0.07 -0.26 -0.04 2.34 2.13 2gacC1 GLU 72 HG3 0.00 0.05 0.01 -0.04 2.34 2.36 2gacC1 ASN 73 H 0.00 -0.02 -0.35 -0.55 8.53 7.61 2gacC1 ASN 73 HA 0.12 0.24 0.74 -0.75 4.76 5.09 2gacC1 ASN 73 HB2 0.04 -0.02 -0.23 -0.04 2.88 2.63 2gacC1 ASN 73 HB3 0.05 -0.02 0.11 -0.04 2.79 2.88 2gacC1 ASN 73 HD21 0.04 0.02 0.02 -0.04 7.03 7.06 2gacC1 ASN 73 HD22 0.04 -0.02 0.03 -0.04 7.74 7.74 2gacC1 TYR 74 H -0.11 0.24 -0.13 -0.55 8.29 7.73 2gacC1 TYR 74 HA 0.00 0.05 0.24 -0.75 4.56 4.10 2gacC1 TYR 74 HB2 0.00 0.08 -0.48 -0.04 3.06 2.63 2gacC1 TYR 74 HB3 0.00 0.02 0.14 -0.04 2.98 3.10 2gacC1 TYR 74 HD2 0.00 -0.01 -0.06 -0.04 7.15 7.04 2gacC1 TYR 74 HE2 0.00 0.00 -0.02 -0.04 6.85 6.79 2gacC1 ASN 75 H 0.03 -0.15 -0.43 -0.55 8.53 7.44 2gacC1 ASN 75 HA 0.05 0.22 0.75 -0.75 4.76 5.02 2gacC1 ASN 75 HB2 0.02 -0.23 0.04 -0.04 2.88 2.67 2gacC1 ASN 75 HB3 0.02 0.15 0.03 -0.04 2.79 2.95 2gacC1 ASN 75 HD21 0.03 0.07 -0.01 -0.04 7.03 7.08 2gacC1 ASN 75 HD22 0.03 -0.21 -0.03 -0.04 7.74 7.48 2gacC1 ILE 76 H 0.03 0.37 0.24 -0.55 8.25 8.34 2gacC1 ILE 76 HA 0.00 0.23 1.03 -0.75 4.18 4.68 2gacC1 ILE 76 HB 0.01 0.01 0.05 -0.04 1.89 1.92 2gacC1 ILE 76 HG12 0.05 0.11 -0.02 -0.04 1.49 1.60 2gacC1 ILE 76 HG13 0.03 0.02 0.05 -0.04 1.21 1.27 2gacC1 ILE 76 HG23 0.00 -0.02 -0.24 -0.04 0.93 0.63 2gacC1 ILE 76 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.80 2gacC1 GLY 77 H 0.01 0.48 0.38 -0.55 8.43 8.75 2gacC1 GLY 77 HA2 0.00 0.24 0.72 -0.51 4.01 4.46 2gacC1 GLY 77 HA3 0.01 0.18 0.40 -0.51 4.01 4.09 2gacC1 SER 78 H -0.01 0.30 0.22 -0.55 8.46 8.43 2gacC1 SER 78 HA -0.00 0.15 1.00 -0.75 4.49 4.87 2gacC1 SER 78 HB2 -0.00 0.02 -0.08 -0.04 3.95 3.86 2gacC1 SER 78 HB3 -0.01 0.18 0.07 -0.04 3.93 4.14 2gacC1 VAL 79 H -0.01 0.66 0.43 -0.55 8.24 8.77 2gacC1 VAL 79 HA -0.02 0.37 0.92 -0.75 4.13 4.66 2gacC1 VAL 79 HB -0.02 -0.02 0.00 -0.04 2.12 2.04 2gacC1 VAL 79 HG13 -0.00 -0.01 -0.23 -0.04 0.97 0.68 2gacC1 VAL 79 HG23 -0.03 -0.03 -0.05 -0.04 0.95 0.80 2gacC1 ALA 80 H -0.02 0.46 0.34 -0.55 8.40 8.63 2gacC1 ALA 80 HA -0.02 0.08 0.93 -0.75 4.34 4.57 2gacC1 ALA 80 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.36 2gacC1 CYS 81 H -0.03 0.23 -0.00 -0.55 8.50 8.15 2gacC1 CYS 81 HA -0.04 0.02 0.18 -0.75 4.58 3.98 2gacC1 CYS 81 HB2 -0.03 0.04 -0.07 -0.04 2.97 2.87 2gacC1 CYS 81 HB3 -0.03 0.02 0.01 -0.04 2.97 2.93 2gacC1 MET 82 H -0.04 0.54 0.12 -0.55 8.47 8.54 2gacC1 MET 82 HA -0.04 0.17 0.88 -0.75 4.52 4.78 2gacC1 MET 82 HB2 -0.03 -0.02 -0.13 -0.04 2.15 1.93 2gacC1 MET 82 HB3 -0.05 -0.02 -0.01 -0.04 2.03 1.91 2gacC1 MET 82 HG2 -0.03 0.17 -0.16 -0.04 2.63 2.57 2gacC1 MET 82 HG3 -0.02 -0.04 -0.14 -0.04 2.56 2.32 2gacC1 MET 82 HE3 -0.03 0.07 -0.23 -0.04 2.10 1.87 2gacC1 GLU 83 H -0.07 0.15 0.12 -0.55 8.60 8.26 2gacC1 GLU 83 HA -0.21 0.34 1.03 -0.75 4.29 4.70 2gacC1 GLU 83 HB2 -0.16 -0.04 0.08 -0.04 2.09 1.94 2gacC1 GLU 83 HB3 -0.90 0.03 0.01 -0.04 1.99 1.10 2gacC1 GLU 83 HG2 -0.22 0.35 0.00 -0.04 2.34 2.43 2gacC1 GLU 83 HG3 -0.13 -0.06 -0.13 -0.04 2.34 1.97 2gacC1 HIS 84 H -0.28 0.20 0.13 -0.55 8.41 7.91 2gacC1 HIS 84 HA -0.02 0.11 0.36 -0.75 4.63 4.33 2gacC1 HIS 84 HB2 -0.01 0.17 -0.07 -0.04 3.26 3.31 2gacC1 HIS 84 HB3 -0.01 -0.14 0.26 -0.04 3.20 3.26 2gacC1 HIS 84 HD2 -0.02 0.20 0.17 -0.04 6.97 7.27 2gacC1 HIS 84 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 2gacC1 ILE 85 H -0.01 0.19 -0.46 -0.55 8.25 7.41 2gacC1 ILE 85 HA 0.04 0.26 0.85 -0.75 4.18 4.58 2gacC1 ILE 85 HB -0.06 -0.06 -0.16 -0.04 1.89 1.57 2gacC1 ILE 85 HG12 0.01 0.14 -0.28 -0.04 1.49 1.31 2gacC1 ILE 85 HG13 -0.07 -0.03 -0.18 -0.04 1.21 0.89 2gacC1 ILE 85 HG23 -0.07 -0.04 -0.23 -0.04 0.93 0.55 2gacC1 ILE 85 HD13 0.07 0.08 -0.39 -0.04 0.88 0.59 2gacC1 LYS 86 H 0.02 0.27 0.02 -0.55 8.42 8.17 2gacC1 LYS 86 HA 0.01 0.07 0.32 -0.75 4.32 3.97 2gacC1 LYS 86 HB2 -0.08 0.03 0.04 -0.04 1.87 1.81 2gacC1 LYS 86 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.78 2gacC1 LYS 86 HG2 0.01 0.01 -0.13 -0.04 1.46 1.31 2gacC1 LYS 86 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.47 2gacC1 LYS 86 HD2 -0.13 -0.02 -0.01 -0.04 1.69 1.49 2gacC1 LYS 86 HD3 -0.16 0.10 0.05 -0.04 1.68 1.62 2gacC1 LYS 86 HE2 -1.30 0.01 -0.00 -0.04 2.99 1.66 2gacC1 LYS 86 HE3 -0.36 -0.06 -0.06 -0.04 2.99 2.47 2gacC1 ASN 87 H 0.07 0.08 -0.34 -0.55 8.53 7.80 2gacC1 ASN 87 HA 0.04 0.31 0.97 -0.75 4.76 5.33 2gacC1 ASN 87 HB2 0.19 0.02 0.10 -0.04 2.88 3.14 2gacC1 ASN 87 HB3 0.10 -0.09 0.05 -0.04 2.79 2.80 2gacC1 ASN 87 HD21 0.04 0.10 -0.10 -0.04 7.03 7.03 2gacC1 ASN 87 HD22 0.12 -0.02 -0.05 -0.04 7.74 7.74 2gacC1 PRO 88 HA -0.10 0.04 0.36 -0.51 4.44 4.23 2gacC1 PRO 88 HB2 -0.02 0.01 -0.22 -0.04 2.28 2.01 2gacC1 PRO 88 HB3 -0.04 0.06 -0.11 -0.04 2.02 1.89 2gacC1 PRO 88 HG2 0.00 -0.00 -0.02 -0.04 2.03 1.97 2gacC1 PRO 88 HG3 -0.01 0.04 -0.06 -0.04 2.03 1.96 2gacC1 PRO 88 HD2 0.01 0.28 0.15 -0.04 3.68 4.08 2gacC1 PRO 88 HD3 -0.01 0.34 -0.26 -0.04 3.65 3.68 2gacC1 ILE 89 H 0.02 0.18 -0.30 -0.55 8.25 7.59 2gacC1 ILE 89 HA 0.01 0.06 0.24 -0.75 4.18 3.74 2gacC1 ILE 89 HB 0.03 0.02 0.04 -0.04 1.89 1.94 2gacC1 ILE 89 HG12 0.04 0.06 -0.01 -0.04 1.49 1.53 2gacC1 ILE 89 HG13 0.04 -0.02 -0.09 -0.04 1.21 1.09 2gacC1 ILE 89 HG23 0.05 0.02 -0.09 -0.04 0.93 0.86 2gacC1 ILE 89 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 2gacC1 SER 90 H 0.05 0.27 -0.31 -0.55 8.46 7.92 2gacC1 SER 90 HA 0.11 0.08 0.42 -0.75 4.49 4.35 2gacC1 SER 90 HB2 0.37 0.11 0.04 -0.04 3.95 4.42 2gacC1 SER 90 HB3 0.35 0.06 -0.00 -0.04 3.93 4.29 2gacC1 VAL 91 H -0.19 0.27 -0.21 -0.55 8.24 7.56 2gacC1 VAL 91 HA -0.37 0.11 0.34 -0.75 4.13 3.46 2gacC1 VAL 91 HB -0.18 0.05 0.02 -0.04 2.12 1.96 2gacC1 VAL 91 HG13 -0.12 0.01 -0.10 -0.04 0.97 0.72 2gacC1 VAL 91 HG23 -0.86 0.04 -0.10 -0.04 0.95 -0.01 2gacC1 ALA 92 H -0.03 0.62 -0.22 -0.55 8.40 8.23 2gacC1 ALA 92 HA 0.02 0.01 0.18 -0.75 4.34 3.79 2gacC1 ALA 92 HB3 0.01 0.06 -0.26 -0.04 1.41 1.18 2gacC1 ARG 93 H 0.05 0.40 -0.37 -0.55 8.46 7.98 2gacC1 ARG 93 HA 0.05 -0.00 0.31 -0.75 4.34 3.94 2gacC1 ARG 93 HB2 0.06 0.03 0.07 -0.04 1.90 2.02 2gacC1 ARG 93 HB3 0.09 0.12 0.07 -0.04 1.80 2.05 2gacC1 ARG 93 HG2 0.06 0.03 -0.15 -0.04 1.67 1.57 2gacC1 ARG 93 HG3 0.04 -0.05 -0.03 -0.04 1.67 1.59 2gacC1 ARG 93 HD2 0.04 -0.03 -0.07 -0.04 3.22 3.12 2gacC1 ARG 93 HD3 0.06 0.03 -0.07 -0.04 3.22 3.20 2gacC1 ALA 94 H 0.13 0.52 -0.25 -0.55 8.40 8.25 2gacC1 ALA 94 HA 0.17 0.01 0.43 -0.75 4.34 4.19 2gacC1 ALA 94 HB3 0.25 0.04 0.06 -0.04 1.41 1.72 2gacC1 VAL 95 H 0.16 0.47 -0.19 -0.55 8.24 8.14 2gacC1 VAL 95 HA -0.29 -0.02 0.36 -0.75 4.13 3.43 2gacC1 VAL 95 HB -0.01 0.04 0.15 -0.04 2.12 2.26 2gacC1 VAL 95 HG13 -0.11 0.04 -0.33 -0.04 0.97 0.53 2gacC1 VAL 95 HG23 -0.09 0.06 -0.09 -0.04 0.95 0.79 2gacC1 MET 96 H 0.04 0.39 -0.20 -0.55 8.47 8.14 2gacC1 MET 96 HA 0.01 0.23 0.42 -0.75 4.52 4.41 2gacC1 MET 96 HB2 0.02 -0.09 -0.18 -0.04 2.15 1.86 2gacC1 MET 96 HB3 0.04 0.15 0.07 -0.04 2.03 2.25 2gacC1 MET 96 HG2 0.02 0.03 -0.23 -0.04 2.63 2.41 2gacC1 MET 96 HG3 0.02 0.04 -0.25 -0.04 2.56 2.32 2gacC1 MET 96 HE3 0.01 0.03 -0.39 -0.04 2.10 1.71 2gacC1 GLU 97 H 0.07 0.34 -0.16 -0.55 8.60 8.31 2gacC1 GLU 97 HA 0.03 0.15 0.75 -0.75 4.29 4.47 2gacC1 GLU 97 HB2 0.08 0.02 0.07 -0.04 2.09 2.22 2gacC1 GLU 97 HB3 0.05 -0.05 -0.00 -0.04 1.99 1.94 2gacC1 GLU 97 HG2 0.03 -0.04 -0.05 -0.04 2.34 2.25 2gacC1 GLU 97 HG3 0.04 0.02 -0.08 -0.04 2.34 2.29 2gacC1 LYS 98 H 0.11 0.63 0.01 -0.55 8.42 8.61 2gacC1 LYS 98 HA 0.07 0.13 0.83 -0.75 4.32 4.60 2gacC1 LYS 98 HB2 0.38 0.08 0.02 -0.04 1.87 2.31 2gacC1 LYS 98 HB3 0.18 -0.06 0.12 -0.04 1.79 1.98 2gacC1 LYS 98 HG2 0.15 -0.05 0.00 -0.04 1.46 1.53 2gacC1 LYS 98 HG3 0.14 -0.04 -0.01 -0.04 1.46 1.52 2gacC1 LYS 98 HD2 0.07 -0.01 -0.03 -0.04 1.69 1.67 2gacC1 LYS 98 HD3 0.07 0.13 -0.32 -0.04 1.68 1.51 2gacC1 LYS 98 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.95 2gacC1 LYS 98 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 2gacC1 THR 99 H -0.03 0.47 -0.01 -0.55 8.28 8.16 2gacC1 THR 99 HA -0.08 0.20 1.03 -0.75 4.39 4.78 2gacC1 THR 99 HB -0.23 -0.06 0.16 -0.04 4.32 4.15 2gacC1 THR 99 HG23 -0.54 0.02 -0.13 -0.04 1.22 0.53 2gacC1 PRO 100 HA -0.11 0.20 0.76 -0.51 4.44 4.79 2gacC1 PRO 100 HB2 -0.19 -0.02 0.13 -0.04 2.28 2.16 2gacC1 PRO 100 HB3 -0.13 0.03 0.10 -0.04 2.02 1.98 2gacC1 PRO 100 HG2 -0.87 -0.02 -0.06 -0.04 2.03 1.04 2gacC1 PRO 100 HG3 -0.25 0.01 0.04 -0.04 2.03 1.80 2gacC1 PRO 100 HD2 -0.30 0.05 0.23 -0.04 3.68 3.61 2gacC1 PRO 100 HD3 -0.15 0.16 0.08 -0.04 3.65 3.70 2gacC1 HIS 101 H -0.20 0.05 -0.18 -0.55 8.41 7.53 2gacC1 HIS 101 HA -0.05 0.17 0.92 -0.75 4.63 4.92 2gacC1 HIS 101 HB2 -0.13 0.01 0.00 -0.04 3.26 3.10 2gacC1 HIS 101 HB3 -0.08 -0.12 0.11 -0.04 3.20 3.08 2gacC1 HIS 101 HD2 -0.03 0.11 -0.03 -0.04 6.97 6.97 2gacC1 HIS 101 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.65 2gacC1 VAL 102 H 0.06 0.03 0.16 -0.55 8.24 7.95 2gacC1 VAL 102 HA 0.00 0.27 0.65 -0.75 4.13 4.30 2gacC1 VAL 102 HB 0.03 -0.04 0.06 -0.04 2.12 2.13 2gacC1 VAL 102 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 2gacC1 VAL 102 HG23 0.02 0.06 -0.12 -0.04 0.95 0.87 2gacC1 MET 103 H -0.02 0.15 0.09 -0.55 8.47 8.14 2gacC1 MET 103 HA -0.03 0.33 0.87 -0.75 4.52 4.94 2gacC1 MET 103 HB2 -0.01 0.05 -0.32 -0.04 2.15 1.83 2gacC1 MET 103 HB3 -0.03 -0.04 -0.03 -0.04 2.03 1.89 2gacC1 MET 103 HG2 -0.03 -0.02 -0.34 -0.04 2.63 2.20 2gacC1 MET 103 HG3 -0.02 -0.00 -0.17 -0.04 2.56 2.33 2gacC1 MET 103 HE3 -0.01 0.01 -0.11 -0.04 2.10 1.95 2gacC1 LEU 104 H -0.04 0.60 0.31 -0.55 8.37 8.69 2gacC1 LEU 104 HA -0.06 0.16 0.84 -0.75 4.35 4.54 2gacC1 LEU 104 HB2 -0.04 -0.01 0.08 -0.04 1.64 1.63 2gacC1 LEU 104 HB3 -0.03 -0.03 -0.12 -0.04 1.64 1.41 2gacC1 LEU 104 HG -0.15 -0.01 -0.26 -0.04 1.64 1.18 2gacC1 LEU 104 HD13 -0.27 0.03 -0.07 -0.04 0.93 0.58 2gacC1 LEU 104 HD23 -0.08 0.05 -0.03 -0.04 0.89 0.79 2gacC1 VAL 105 H -0.03 0.22 0.15 -0.55 8.24 8.04 2gacC1 VAL 105 HA -0.02 0.23 1.10 -0.75 4.13 4.68 2gacC1 VAL 105 HB -0.02 0.07 0.10 -0.04 2.12 2.23 2gacC1 VAL 105 HG13 -0.02 -0.02 -0.24 -0.04 0.97 0.65 2gacC1 VAL 105 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.79 2gacC1 GLY 106 H -0.02 0.56 0.24 -0.55 8.43 8.66 2gacC1 GLY 106 HA2 -0.02 0.33 0.48 -0.51 4.01 4.30 2gacC1 GLY 106 HA3 -0.01 -0.03 0.41 -0.51 4.01 3.87 2gacC1 ASP 107 H 0.00 0.19 0.24 -0.55 8.40 8.28 2gacC1 ASP 107 HA 0.02 0.06 0.48 -0.75 4.63 4.44 2gacC1 ASP 107 HB2 0.01 -0.00 0.21 -0.04 2.71 2.88 2gacC1 ASP 107 HB3 0.02 0.05 0.09 -0.04 2.70 2.83 2gacC1 GLY 108 H 0.01 0.18 -0.00 -0.55 8.43 8.07 2gacC1 GLY 108 HA2 0.04 0.04 0.29 -0.51 4.01 3.88 2gacC1 GLY 108 HA3 0.02 0.10 0.30 -0.51 4.01 3.92 2gacC1 ALA 109 H 0.02 0.34 -0.70 -0.55 8.40 7.51 2gacC1 ALA 109 HA 0.08 0.08 0.44 -0.75 4.34 4.17 2gacC1 ALA 109 HB3 0.01 0.02 -0.25 -0.04 1.41 1.14 2gacC1 LEU 110 H 0.03 0.39 -0.08 -0.55 8.37 8.16 2gacC1 LEU 110 HA 0.01 0.01 0.42 -0.75 4.35 4.04 2gacC1 LEU 110 HB2 0.03 -0.05 0.13 -0.04 1.64 1.71 2gacC1 LEU 110 HB3 0.04 0.11 0.22 -0.04 1.64 1.97 2gacC1 LEU 110 HG 0.05 0.01 -0.24 -0.04 1.64 1.41 2gacC1 LEU 110 HD13 0.07 0.06 -0.02 -0.04 0.93 1.01 2gacC1 LEU 110 HD23 0.11 -0.02 -0.02 -0.04 0.89 0.93 2gacC1 GLU 111 H 0.05 0.65 0.00 -0.55 8.60 8.75 2gacC1 GLU 111 HA 0.04 0.02 0.39 -0.75 4.29 3.99 2gacC1 GLU 111 HB2 0.08 0.06 0.10 -0.04 2.09 2.28 2gacC1 GLU 111 HB3 0.07 0.02 -0.07 -0.04 1.99 1.97 2gacC1 GLU 111 HG2 0.04 0.01 -0.00 -0.04 2.34 2.34 2gacC1 GLU 111 HG3 0.04 0.01 -0.02 -0.04 2.34 2.33 2gacC1 PHE 112 H 0.20 0.42 -0.26 -0.55 8.34 8.14 2gacC1 PHE 112 HA 0.02 0.05 0.40 -0.75 4.62 4.33 2gacC1 PHE 112 HB2 0.01 0.01 0.08 -0.04 3.15 3.21 2gacC1 PHE 112 HB3 -0.01 0.09 0.11 -0.04 3.06 3.21 2gacC1 PHE 112 HD2 -0.01 -0.02 -0.09 -0.04 7.28 7.12 2gacC1 PHE 112 HE2 0.01 0.03 -0.21 -0.04 7.38 7.17 2gacC1 PHE 112 HZ 0.03 0.13 -0.33 -0.04 7.32 7.11 2gacC1 ALA 113 H 0.03 0.57 -0.10 -0.55 8.40 8.35 2gacC1 ALA 113 HA -0.32 -0.01 0.33 -0.75 4.34 3.59 2gacC1 ALA 113 HB3 -0.15 0.00 0.03 -0.04 1.41 1.25 2gacC1 LEU 114 H -0.00 0.63 -0.14 -0.55 8.37 8.31 2gacC1 LEU 114 HA 0.04 0.23 0.39 -0.75 4.35 4.26 2gacC1 LEU 114 HB2 0.01 0.11 0.14 -0.04 1.64 1.86 2gacC1 LEU 114 HB3 0.01 -0.05 0.06 -0.04 1.64 1.62 2gacC1 LEU 114 HG 0.03 0.18 0.02 -0.04 1.64 1.82 2gacC1 LEU 114 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.83 2gacC1 LEU 114 HD23 0.03 0.02 -0.02 -0.04 0.89 0.87 2gacC1 SER 115 H -0.05 0.47 -0.20 -0.55 8.46 8.12 2gacC1 SER 115 HA -0.02 -0.01 0.38 -0.75 4.49 4.08 2gacC1 SER 115 HB2 0.00 -0.07 0.08 -0.04 3.95 3.92 2gacC1 SER 115 HB3 0.01 0.03 0.12 -0.04 3.93 4.05 2gacC1 GLN 116 H -0.18 0.43 -0.32 -0.55 8.47 7.85 2gacC1 GLN 116 HA -0.09 0.11 0.77 -0.75 4.36 4.40 2gacC1 GLN 116 HB2 0.00 0.04 0.08 -0.04 2.15 2.23 2gacC1 GLN 116 HB3 0.02 -0.08 0.11 -0.04 2.02 2.03 2gacC1 GLN 116 HG2 -1.05 0.18 -0.07 -0.04 2.40 1.42 2gacC1 GLN 116 HG3 -0.84 -0.10 -0.08 -0.04 2.39 1.32 2gacC1 GLN 116 HE21 0.03 -0.01 -0.06 -0.04 6.97 6.90 2gacC1 GLN 116 HE22 -0.13 -0.03 -0.22 -0.04 7.69 7.27 2gacC1 GLY 117 H -0.02 0.47 -0.40 -0.55 8.43 7.93 2gacC1 GLY 117 HA2 -0.05 0.02 0.24 -0.51 4.01 3.71 2gacC1 GLY 117 HA3 -0.12 0.05 0.49 -0.51 4.01 3.92 2gacC1 PHE 118 H 0.24 0.52 -0.11 -0.55 8.34 8.44 2gacC1 PHE 118 HA -0.05 0.05 0.57 -0.75 4.62 4.44 2gacC1 PHE 118 HB2 -0.06 -0.03 -0.24 -0.04 3.15 2.78 2gacC1 PHE 118 HB3 -0.04 -0.06 -0.15 -0.04 3.06 2.77 2gacC1 PHE 118 HD2 -0.08 0.08 -0.08 -0.04 7.28 7.15 2gacC1 PHE 118 HE2 -0.05 -0.01 -0.10 -0.04 7.38 7.18 2gacC1 PHE 118 HZ -0.01 -0.01 -0.29 -0.04 7.32 6.96 2gacC1 LYS 119 H 0.05 0.10 0.12 -0.55 8.42 8.13 2gacC1 LYS 119 HA 0.02 0.15 0.82 -0.75 4.32 4.56 2gacC1 LYS 119 HB2 -0.02 -0.04 0.11 -0.04 1.87 1.87 2gacC1 LYS 119 HB3 -0.01 0.08 -0.04 -0.04 1.79 1.77 2gacC1 LYS 119 HG2 -0.03 -0.03 -0.00 -0.04 1.46 1.36 2gacC1 LYS 119 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 2gacC1 LYS 119 HD2 -0.03 -0.03 -0.06 -0.04 1.69 1.52 2gacC1 LYS 119 HD3 -0.03 0.09 -0.34 -0.04 1.68 1.35 2gacC1 LYS 119 HE2 -0.07 0.04 0.00 -0.04 2.99 2.92 2gacC1 LYS 119 HE3 -0.08 0.01 0.02 -0.04 2.99 2.90 2gacC1 LYS 120 H 0.00 0.13 0.14 -0.55 8.42 8.14 2gacC1 LYS 120 HA 0.05 0.21 0.62 -0.75 4.32 4.45 2gacC1 LYS 120 HB2 -0.01 0.01 0.09 -0.04 1.87 1.92 2gacC1 LYS 120 HB3 -0.04 -0.02 0.15 -0.04 1.79 1.84 2gacC1 LYS 120 HG2 -0.16 -0.03 -0.20 -0.04 1.46 1.03 2gacC1 LYS 120 HG3 -0.14 0.02 0.02 -0.04 1.46 1.33 2gacC1 LYS 120 HD2 -0.12 -0.01 -0.03 -0.04 1.69 1.50 2gacC1 LYS 120 HD3 -0.12 0.00 -0.02 -0.04 1.68 1.51 2gacC1 LYS 120 HE2 -0.36 -0.00 -0.07 -0.04 2.99 2.51 2gacC1 LYS 120 HE3 -1.14 -0.02 -0.06 -0.04 2.99 1.73 2gacC1 GLU 121 H 0.06 0.62 0.38 -0.55 8.60 9.11 2gacC1 GLU 121 HA -0.02 0.15 0.68 -0.75 4.29 4.35 2gacC1 GLU 121 HB2 -0.05 -0.06 -0.12 -0.04 2.09 1.82 2gacC1 GLU 121 HB3 -0.10 0.01 0.00 -0.04 1.99 1.86 2gacC1 GLU 121 HG2 -0.05 0.08 -0.10 -0.04 2.34 2.23 2gacC1 GLU 121 HG3 -0.03 0.16 -0.38 -0.04 2.34 2.05 2gacC1 ASN 122 H -0.00 0.23 0.11 -0.55 8.53 8.32 2gacC1 ASN 122 HA 0.13 0.08 0.74 -0.75 4.76 4.95 2gacC1 ASN 122 HB2 0.03 0.03 0.09 -0.04 2.88 3.00 2gacC1 ASN 122 HB3 0.05 0.03 0.19 -0.04 2.79 3.02 2gacC1 ASN 122 HD21 0.05 0.04 0.03 -0.04 7.03 7.11 2gacC1 ASN 122 HD22 0.05 -0.01 0.03 -0.04 7.74 7.77 2gacC1 LEU 123 H 0.08 0.14 0.14 -0.55 8.37 8.19 2gacC1 LEU 123 HA 0.26 0.23 0.74 -0.75 4.35 4.82 2gacC1 LEU 123 HB2 0.02 -0.05 0.05 -0.04 1.64 1.61 2gacC1 LEU 123 HB3 0.09 0.06 0.06 -0.04 1.64 1.81 2gacC1 LEU 123 HG 0.09 0.06 -0.22 -0.04 1.64 1.53 2gacC1 LEU 123 HD13 -0.05 -0.01 -0.39 -0.04 0.93 0.45 2gacC1 LEU 123 HD23 -0.01 0.02 -0.36 -0.04 0.89 0.50 2gacC1 LEU 124 H 0.06 0.05 -0.12 -0.55 8.37 7.81 2gacC1 LEU 124 HA -0.01 0.21 0.68 -0.75 4.35 4.47 2gacC1 LEU 124 HB2 -0.05 -0.03 0.08 -0.04 1.64 1.60 2gacC1 LEU 124 HB3 0.01 -0.04 0.12 -0.04 1.64 1.69 2gacC1 LEU 124 HG 0.02 0.03 -0.18 -0.04 1.64 1.46 2gacC1 LEU 124 HD13 -0.09 0.02 -0.10 -0.04 0.93 0.72 2gacC1 LEU 124 HD23 -0.07 0.05 0.00 -0.04 0.89 0.83 2gacC1 THR 125 H -0.03 0.24 0.20 -0.55 8.28 8.14 2gacC1 THR 125 HA 0.02 0.18 0.64 -0.75 4.39 4.47 2gacC1 THR 125 HB -0.08 -0.09 0.10 -0.04 4.32 4.21 2gacC1 THR 125 HG23 -0.32 0.06 0.03 -0.04 1.22 0.95 2gacC1 ALA 126 H 0.01 0.21 0.17 -0.55 8.40 8.25 2gacC1 ALA 126 HA 0.04 0.10 0.28 -0.75 4.34 4.01 2gacC1 ALA 126 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 2gacC1 GLU 127 H -0.01 0.09 -0.13 -0.55 8.60 8.00 2gacC1 GLU 127 HA 0.01 0.07 0.42 -0.75 4.29 4.03 2gacC1 GLU 127 HB2 -0.02 -0.00 0.11 -0.04 2.09 2.13 2gacC1 GLU 127 HB3 -0.04 0.03 0.08 -0.04 1.99 2.02 2gacC1 GLU 127 HG2 -0.01 0.02 -0.17 -0.04 2.34 2.14 2gacC1 GLU 127 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.33 2gacC1 SER 128 H -0.01 0.09 -0.23 -0.55 8.46 7.77 2gacC1 SER 128 HA 0.03 0.05 0.48 -0.75 4.49 4.30 2gacC1 SER 128 HB2 -0.03 -0.12 0.17 -0.04 3.95 3.94 2gacC1 SER 128 HB3 -0.03 0.05 0.05 -0.04 3.93 3.96 2gacC1 GLU 129 H 0.08 0.50 -0.13 -0.55 8.60 8.51 2gacC1 GLU 129 HA 0.37 0.06 0.42 -0.75 4.29 4.38 2gacC1 GLU 129 HB2 0.13 0.00 0.00 -0.04 2.09 2.19 2gacC1 GLU 129 HB3 0.13 0.05 0.09 -0.04 1.99 2.22 2gacC1 GLU 129 HG2 0.24 -0.01 -0.15 -0.04 2.34 2.37 2gacC1 GLU 129 HG3 0.56 0.00 0.07 -0.04 2.34 2.93 2gacC1 LYS 130 H 0.09 0.52 -0.15 -0.55 8.42 8.33 2gacC1 LYS 130 HA 0.06 0.00 0.36 -0.75 4.32 3.99 2gacC1 LYS 130 HB2 0.05 0.08 0.16 -0.04 1.87 2.11 2gacC1 LYS 130 HB3 0.04 0.13 0.23 -0.04 1.79 2.16 2gacC1 LYS 130 HG2 0.03 -0.03 -0.08 -0.04 1.46 1.33 2gacC1 LYS 130 HG3 0.02 -0.02 0.03 -0.04 1.46 1.44 2gacC1 LYS 130 HD2 0.02 -0.03 0.01 -0.04 1.69 1.64 2gacC1 LYS 130 HD3 0.02 0.03 -0.00 -0.04 1.68 1.68 2gacC1 LYS 130 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 2gacC1 LYS 130 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2gacC1 GLU 131 H 0.08 0.60 0.05 -0.55 8.60 8.78 2gacC1 GLU 131 HA 0.07 -0.01 0.37 -0.75 4.29 3.97 2gacC1 GLU 131 HB2 0.08 0.10 0.13 -0.04 2.09 2.35 2gacC1 GLU 131 HB3 0.08 -0.03 0.03 -0.04 1.99 2.03 2gacC1 GLU 131 HG2 0.04 -0.05 0.06 -0.04 2.34 2.35 2gacC1 GLU 131 HG3 0.03 0.10 0.11 -0.04 2.34 2.55 2gacC1 TRP 132 H 0.30 0.50 -0.31 -0.55 7.97 7.91 2gacC1 TRP 132 HA 0.10 0.00 0.41 -0.75 4.62 4.38 2gacC1 TRP 132 HB2 -0.00 0.02 0.11 -0.04 3.23 3.32 2gacC1 TRP 132 HB3 0.04 0.13 0.23 -0.04 3.23 3.59 2gacC1 TRP 132 HD1 0.08 -0.04 -0.05 -0.04 7.22 7.18 2gacC1 TRP 132 HE1 0.21 0.47 -0.05 -0.04 10.20 10.79 2gacC1 TRP 132 HE3 0.04 0.03 0.07 -0.04 7.59 7.69 2gacC1 TRP 132 HZ2 0.08 0.00 -0.21 -0.04 7.44 7.28 2gacC1 TRP 132 HZ3 0.04 -0.05 -0.01 -0.04 7.13 7.06 2gacC1 TRP 132 HH2 0.04 -0.01 -0.06 -0.04 7.19 7.12 2gacC1 LYS 133 H 0.04 0.65 -0.03 -0.55 8.42 8.52 2gacC1 LYS 133 HA -0.58 -0.00 0.41 -0.75 4.32 3.40 2gacC1 LYS 133 HB2 -0.07 0.15 0.21 -0.04 1.87 2.12 2gacC1 LYS 133 HB3 -0.17 -0.07 0.05 -0.04 1.79 1.56 2gacC1 LYS 133 HG2 -0.66 -0.04 0.03 -0.04 1.46 0.75 2gacC1 LYS 133 HG3 -0.23 0.13 0.08 -0.04 1.46 1.40 2gacC1 LYS 133 HD2 0.03 -0.02 -0.07 -0.04 1.69 1.58 2gacC1 LYS 133 HD3 -0.09 -0.03 -0.01 -0.04 1.68 1.52 2gacC1 LYS 133 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.90 2gacC1 LYS 133 HE3 -0.16 -0.00 -0.01 -0.04 2.99 2.78 2gacC1 GLU 134 H 0.02 0.51 -0.15 -0.55 8.60 8.43 2gacC1 GLU 134 HA -0.03 -0.02 0.41 -0.75 4.29 3.90 2gacC1 GLU 134 HB2 0.07 0.14 0.21 -0.04 2.09 2.47 2gacC1 GLU 134 HB3 0.03 -0.06 0.07 -0.04 1.99 1.99 2gacC1 GLU 134 HG2 0.00 -0.06 0.02 -0.04 2.34 2.26 2gacC1 GLU 134 HG3 0.02 0.34 0.01 -0.04 2.34 2.67 2gacC1 TRP 135 H 0.23 0.65 -0.08 -0.55 7.97 8.22 2gacC1 TRP 135 HA -0.02 -0.07 0.39 -0.75 4.62 4.16 2gacC1 TRP 135 HB2 0.03 -0.04 0.12 -0.04 3.23 3.30 2gacC1 TRP 135 HB3 0.04 0.21 0.20 -0.04 3.23 3.64 2gacC1 TRP 135 HD1 0.02 -0.03 0.03 -0.04 7.22 7.20 2gacC1 TRP 135 HE1 0.03 -0.03 -0.00 -0.04 10.20 10.15 2gacC1 TRP 135 HE3 0.10 0.14 -0.10 -0.04 7.59 7.69 2gacC1 TRP 135 HZ2 0.04 -0.04 -0.01 -0.04 7.44 7.39 2gacC1 TRP 135 HZ3 0.20 0.09 0.04 -0.04 7.13 7.41 2gacC1 TRP 135 HH2 0.08 -0.08 0.01 -0.04 7.19 7.15 2gacC1 LEU 136 H -0.07 0.51 -0.11 -0.55 8.37 8.16 2gacC1 LEU 136 HA -0.48 -0.01 0.43 -0.75 4.35 3.54 2gacC1 LEU 136 HB2 -0.33 0.13 0.14 -0.04 1.64 1.54 2gacC1 LEU 136 HB3 -0.26 -0.07 0.04 -0.04 1.64 1.30 2gacC1 LEU 136 HG -0.71 0.19 -0.05 -0.04 1.64 1.03 2gacC1 LEU 136 HD13 -0.82 -0.03 -0.03 -0.04 0.93 0.01 2gacC1 LEU 136 HD23 0.19 0.01 0.03 -0.04 0.89 1.08 2gacC1 LYS 137 H -0.17 0.41 -0.29 -0.55 8.42 7.81 2gacC1 LYS 137 HA -0.15 -0.00 0.53 -0.75 4.32 3.94 2gacC1 LYS 137 HB2 -0.11 -0.02 0.12 -0.04 1.87 1.82 2gacC1 LYS 137 HB3 -0.10 0.24 0.22 -0.04 1.79 2.11 2gacC1 LYS 137 HG2 -0.08 -0.01 -0.17 -0.04 1.46 1.17 2gacC1 LYS 137 HG3 -0.08 -0.05 0.02 -0.04 1.46 1.31 2gacC1 LYS 137 HD2 -0.06 -0.01 0.01 -0.04 1.69 1.59 2gacC1 LYS 137 HD3 -0.05 0.00 0.02 -0.04 1.68 1.61 2gacC1 LYS 137 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.88 2gacC1 LYS 137 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 2gacC1 THR 138 H -0.17 0.45 -0.06 -0.55 8.28 7.95 2gacC1 THR 138 HA -0.13 0.02 0.38 -0.75 4.39 3.90 2gacC1 THR 138 HB -0.18 0.04 0.11 -0.04 4.32 4.25 2gacC1 THR 138 HG23 -0.05 -0.03 0.03 -0.04 1.22 1.13