============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 13 1.000 13.596 -5.689 36.766 -99.200 -91.000 TYR 26 0.840 2.575 -16.996 24.961 -99.200 -91.000 PHE 28 1.000 6.000 -13.699 36.284 -99.200 -91.000 PHE 29 1.000 6.445 -11.407 31.412 -99.200 -91.000 PHE 45 1.000 11.814 -7.016 21.141 -99.200 -91.000 HIS 54 0.900 18.533 2.474 9.000 -99.200 -91.000 TYR 57 0.840 8.501 7.694 12.794 -99.200 -91.000 TYR 80 0.840 18.256 10.648 21.813 -99.200 -91.000 TYR 85 0.840 13.413 -1.265 22.828 -99.200 -91.000 PHE 89 1.000 16.146 -4.741 18.579 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g1cA1 ASN 2 HA 0.02 0.01 0.19 -0.75 4.76 4.22 3g1cA1 ASN 2 HB2 0.02 0.04 0.04 -0.04 2.88 2.94 3g1cA1 ASN 2 HB3 0.01 -0.04 0.04 -0.04 2.79 2.76 3g1cA1 ASN 2 HD21 0.02 0.03 -0.05 -0.04 7.03 6.98 3g1cA1 ASN 2 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 3g1cA1 ASN 3 H 0.01 0.21 0.10 -0.55 8.53 8.30 3g1cA1 ASN 3 HA 0.01 0.08 0.43 -0.75 4.76 4.53 3g1cA1 ASN 3 HB2 0.01 0.03 0.14 -0.04 2.88 3.02 3g1cA1 ASN 3 HB3 0.00 -0.01 0.12 -0.04 2.79 2.86 3g1cA1 ASN 3 HD21 0.00 0.01 -0.04 -0.04 7.03 6.95 3g1cA1 ASN 3 HD22 0.00 -0.01 -0.07 -0.04 7.74 7.62 3g1cA1 LYS 4 H 0.00 0.16 -0.20 -0.55 8.42 7.82 3g1cA1 LYS 4 HA -0.00 0.10 0.40 -0.75 4.32 4.06 3g1cA1 LYS 4 HB2 0.00 -0.02 0.07 -0.04 1.87 1.88 3g1cA1 LYS 4 HB3 0.00 0.04 -0.06 -0.04 1.79 1.73 3g1cA1 LYS 4 HG2 -0.01 -0.00 0.05 -0.04 1.46 1.46 3g1cA1 LYS 4 HG3 -0.00 0.00 0.04 -0.04 1.46 1.46 3g1cA1 LYS 4 HD2 0.00 0.00 0.00 -0.04 1.69 1.65 3g1cA1 LYS 4 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 3g1cA1 LYS 4 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 3g1cA1 LYS 4 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 3g1cA1 LEU 5 H 0.00 0.37 -0.57 -0.55 8.37 7.62 3g1cA1 LEU 5 HA -0.03 0.08 0.67 -0.75 4.35 4.32 3g1cA1 LEU 5 HB2 0.02 0.19 0.07 -0.04 1.64 1.88 3g1cA1 LEU 5 HB3 0.00 -0.07 0.14 -0.04 1.64 1.67 3g1cA1 LEU 5 HG 0.02 -0.03 -0.07 -0.04 1.64 1.51 3g1cA1 LEU 5 HD13 0.06 -0.00 0.00 -0.04 0.93 0.95 3g1cA1 LEU 5 HD23 -0.00 0.00 -0.11 -0.04 0.89 0.74 3g1cA1 LYS 6 H -0.01 0.42 -0.30 -0.55 8.42 7.98 3g1cA1 LYS 6 HA -0.01 0.09 0.74 -0.75 4.32 4.39 3g1cA1 LYS 6 HB2 -0.00 0.08 0.24 -0.04 1.87 2.15 3g1cA1 LYS 6 HB3 -0.00 -0.04 0.10 -0.04 1.79 1.81 3g1cA1 LYS 6 HG2 0.01 0.18 -0.03 -0.04 1.46 1.58 3g1cA1 LYS 6 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.37 3g1cA1 LYS 6 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.61 3g1cA1 LYS 6 HD3 0.02 0.05 -0.17 -0.04 1.68 1.54 3g1cA1 LYS 6 HE2 0.03 0.02 -0.12 -0.04 2.99 2.88 3g1cA1 LYS 6 HE3 0.02 -0.03 -0.08 -0.04 2.99 2.87 3g1cA1 THR 7 H -0.05 0.44 0.12 -0.55 8.28 8.24 3g1cA1 THR 7 HA -0.03 0.19 0.76 -0.75 4.39 4.56 3g1cA1 THR 7 HB -0.06 0.12 -0.13 -0.04 4.32 4.21 3g1cA1 THR 7 HG23 -0.06 -0.27 -0.06 -0.04 1.22 0.79 3g1cA1 GLN 8 H -0.03 0.22 0.18 -0.55 8.47 8.30 3g1cA1 GLN 8 HA -0.04 0.14 0.53 -0.75 4.36 4.24 3g1cA1 GLN 8 HB2 -0.02 0.06 0.13 -0.04 2.15 2.27 3g1cA1 GLN 8 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 3g1cA1 GLN 8 HG2 -0.01 0.05 0.02 -0.04 2.40 2.41 3g1cA1 GLN 8 HG3 -0.02 0.01 -0.03 -0.04 2.39 2.31 3g1cA1 GLN 8 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.94 3g1cA1 GLN 8 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.64 3g1cA1 ALA 9 H -0.05 0.08 -0.04 -0.55 8.40 7.85 3g1cA1 ALA 9 HA -0.05 0.11 0.48 -0.75 4.34 4.13 3g1cA1 ALA 9 HB3 -0.05 0.03 0.06 -0.04 1.41 1.41 3g1cA1 VAL 10 H -0.12 0.07 -0.29 -0.55 8.24 7.35 3g1cA1 VAL 10 HA -0.32 0.05 0.45 -0.75 4.13 3.56 3g1cA1 VAL 10 HB -0.18 0.08 0.22 -0.04 2.12 2.19 3g1cA1 VAL 10 HG13 -0.60 0.01 0.01 -0.04 0.97 0.35 3g1cA1 VAL 10 HG23 -0.14 -0.02 0.06 -0.04 0.95 0.82 3g1cA1 GLU 11 H -0.14 0.41 -0.12 -0.55 8.60 8.21 3g1cA1 GLU 11 HA -0.08 0.03 0.36 -0.75 4.29 3.84 3g1cA1 GLU 11 HB2 -0.04 0.03 0.21 -0.04 2.09 2.25 3g1cA1 GLU 11 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 3g1cA1 GLU 11 HG2 0.00 -0.03 0.05 -0.04 2.34 2.33 3g1cA1 GLU 11 HG3 -0.03 0.15 0.08 -0.04 2.34 2.49 3g1cA1 GLN 12 H -0.07 0.58 -0.17 -0.55 8.47 8.27 3g1cA1 GLN 12 HA -0.01 0.05 0.61 -0.75 4.36 4.25 3g1cA1 GLN 12 HB2 -0.03 0.06 0.08 -0.04 2.15 2.22 3g1cA1 GLN 12 HB3 -0.01 -0.03 -0.01 -0.04 2.02 1.93 3g1cA1 GLN 12 HG2 -0.02 -0.04 0.01 -0.04 2.40 2.32 3g1cA1 GLN 12 HG3 -0.03 0.21 0.04 -0.04 2.39 2.57 3g1cA1 GLN 12 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.89 3g1cA1 GLN 12 HE22 -0.02 0.00 -0.02 -0.04 7.69 7.61 3g1cA1 LEU 13 H -0.09 0.53 -0.05 -0.55 8.37 8.22 3g1cA1 LEU 13 HA 0.06 0.01 0.57 -0.75 4.35 4.23 3g1cA1 LEU 13 HB2 -0.05 0.01 0.16 -0.04 1.64 1.72 3g1cA1 LEU 13 HB3 -0.24 0.16 0.24 -0.04 1.64 1.77 3g1cA1 LEU 13 HG 0.21 -0.03 -0.15 -0.04 1.64 1.63 3g1cA1 LEU 13 HD13 0.15 -0.01 0.03 -0.04 0.93 1.06 3g1cA1 LEU 13 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 3g1cA1 PHE 14 H -0.10 0.59 -0.12 -0.55 8.34 8.16 3g1cA1 PHE 14 HA -0.01 -0.03 0.22 -0.75 4.62 4.04 3g1cA1 PHE 14 HB2 -0.01 0.11 0.16 -0.04 3.15 3.37 3g1cA1 PHE 14 HB3 -0.01 -0.03 0.05 -0.04 3.06 3.02 3g1cA1 PHE 14 HD2 0.01 -0.04 -0.09 -0.04 7.28 7.12 3g1cA1 PHE 14 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.31 3g1cA1 PHE 14 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 3g1cA1 GLN 15 H 0.07 0.47 -0.13 -0.55 8.47 8.33 3g1cA1 GLN 15 HA 0.02 0.03 0.34 -0.75 4.36 4.00 3g1cA1 GLN 15 HB2 -0.00 0.04 0.10 -0.04 2.15 2.25 3g1cA1 GLN 15 HB3 -0.01 -0.03 -0.05 -0.04 2.02 1.88 3g1cA1 GLN 15 HG2 0.03 0.17 0.09 -0.04 2.40 2.65 3g1cA1 GLN 15 HG3 0.01 -0.06 -0.00 -0.04 2.39 2.30 3g1cA1 GLN 15 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 3g1cA1 GLN 15 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 3g1cA1 ALA 16 H -0.02 0.59 -0.13 -0.55 8.40 8.29 3g1cA1 ALA 16 HA -0.15 -0.01 0.50 -0.75 4.34 3.93 3g1cA1 ALA 16 HB3 -0.11 0.03 0.14 -0.04 1.41 1.42 3g1cA1 ILE 17 H -0.07 0.52 -0.16 -0.55 8.25 7.98 3g1cA1 ILE 17 HA -0.41 -0.04 0.30 -0.75 4.18 3.28 3g1cA1 ILE 17 HB 0.07 0.08 0.13 -0.04 1.89 2.13 3g1cA1 ILE 17 HG12 -0.03 -0.06 -0.03 -0.04 1.49 1.33 3g1cA1 ILE 17 HG13 0.03 0.12 -0.01 -0.04 1.21 1.30 3g1cA1 ILE 17 HG23 0.13 -0.02 -0.08 -0.04 0.93 0.92 3g1cA1 ILE 17 HD13 0.35 -0.03 -0.09 -0.04 0.88 1.07 3g1cA1 LEU 18 H -0.04 0.74 0.03 -0.55 8.37 8.56 3g1cA1 LEU 18 HA -0.05 0.03 0.40 -0.75 4.35 3.98 3g1cA1 LEU 18 HB2 -0.03 0.05 0.07 -0.04 1.64 1.70 3g1cA1 LEU 18 HB3 -0.04 -0.04 0.14 -0.04 1.64 1.66 3g1cA1 LEU 18 HG -0.01 0.06 0.01 -0.04 1.64 1.66 3g1cA1 LEU 18 HD13 -0.05 -0.02 0.00 -0.04 0.93 0.82 3g1cA1 LEU 18 HD23 -0.08 -0.04 -0.03 -0.04 0.89 0.69 3g1cA1 SER 19 H -0.12 0.33 -0.67 -0.55 8.46 7.45 3g1cA1 SER 19 HA -0.05 0.08 0.69 -0.75 4.49 4.46 3g1cA1 SER 19 HB2 -0.06 -0.13 0.10 -0.04 3.95 3.82 3g1cA1 SER 19 HB3 -0.07 0.06 0.09 -0.04 3.93 3.96 3g1cA1 LEU 20 H -0.13 0.43 -0.20 -0.55 8.37 7.93 3g1cA1 LEU 20 HA -0.07 -0.08 0.48 -0.75 4.35 3.92 3g1cA1 LEU 20 HB2 -0.05 0.12 0.13 -0.04 1.64 1.80 3g1cA1 LEU 20 HB3 -0.03 -0.21 0.01 -0.04 1.64 1.38 3g1cA1 LEU 20 HG -0.33 0.29 0.18 -0.04 1.64 1.74 3g1cA1 LEU 20 HD13 -0.21 -0.04 0.03 -0.04 0.93 0.66 3g1cA1 LEU 20 HD23 -0.26 -0.04 -0.09 -0.04 0.89 0.46 3g1cA1 LYS 21 H -0.01 -0.02 0.24 -0.55 8.42 8.07 3g1cA1 LYS 21 HA -0.01 0.30 0.74 -0.75 4.32 4.60 3g1cA1 LYS 21 HB2 -0.00 -0.10 0.14 -0.04 1.87 1.87 3g1cA1 LYS 21 HB3 0.00 -0.03 0.05 -0.04 1.79 1.77 3g1cA1 LYS 21 HG2 -0.01 0.00 0.03 -0.04 1.46 1.44 3g1cA1 LYS 21 HG3 -0.02 0.27 -0.05 -0.04 1.46 1.62 3g1cA1 LYS 21 HD2 -0.01 0.04 0.03 -0.04 1.69 1.71 3g1cA1 LYS 21 HD3 -0.01 -0.06 0.05 -0.04 1.68 1.63 3g1cA1 LYS 21 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.94 3g1cA1 LYS 21 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 3g1cA1 ASP 22 H 0.02 0.08 0.16 -0.55 8.40 8.11 3g1cA1 ASP 22 HA 0.02 0.26 0.56 -0.75 4.63 4.71 3g1cA1 ASP 22 HB2 0.03 -0.06 0.18 -0.04 2.71 2.83 3g1cA1 ASP 22 HB3 0.02 0.26 -0.16 -0.04 2.70 2.78 3g1cA1 LEU 23 H 0.06 0.26 0.17 -0.55 8.37 8.31 3g1cA1 LEU 23 HA 0.08 0.11 0.26 -0.75 4.35 4.03 3g1cA1 LEU 23 HB2 0.10 0.03 0.13 -0.04 1.64 1.86 3g1cA1 LEU 23 HB3 0.23 0.04 -0.01 -0.04 1.64 1.85 3g1cA1 LEU 23 HG 0.02 0.00 0.03 -0.04 1.64 1.64 3g1cA1 LEU 23 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 3g1cA1 LEU 23 HD23 0.07 0.03 0.00 -0.04 0.89 0.95 3g1cA1 ASP 24 H 0.09 0.11 -0.14 -0.55 8.40 7.92 3g1cA1 ASP 24 HA 0.18 0.13 0.59 -0.75 4.63 4.78 3g1cA1 ASP 24 HB2 0.06 -0.02 0.04 -0.04 2.71 2.74 3g1cA1 ASP 24 HB3 0.06 0.06 0.02 -0.04 2.70 2.80 3g1cA1 GLU 25 H 0.08 0.11 -0.19 -0.55 8.60 8.05 3g1cA1 GLU 25 HA 0.08 0.10 0.52 -0.75 4.29 4.24 3g1cA1 GLU 25 HB2 0.04 -0.02 0.25 -0.04 2.09 2.31 3g1cA1 GLU 25 HB3 0.02 0.08 0.08 -0.04 1.99 2.13 3g1cA1 GLU 25 HG2 0.04 0.06 0.05 -0.04 2.34 2.45 3g1cA1 GLU 25 HG3 0.03 -0.05 0.06 -0.04 2.34 2.34 3g1cA1 ALA 26 H 0.10 0.46 -0.02 -0.55 8.40 8.39 3g1cA1 ALA 26 HA 0.22 0.05 0.45 -0.75 4.34 4.31 3g1cA1 ALA 26 HB3 0.08 0.03 0.04 -0.04 1.41 1.53 3g1cA1 TYR 27 H 0.25 0.54 -0.14 -0.55 8.29 8.39 3g1cA1 TYR 27 HA 0.13 0.00 0.43 -0.75 4.56 4.37 3g1cA1 TYR 27 HB2 0.06 0.07 0.20 -0.04 3.06 3.35 3g1cA1 TYR 27 HB3 0.05 -0.00 -0.06 -0.04 2.98 2.93 3g1cA1 TYR 27 HD2 0.04 0.09 0.00 -0.04 7.15 7.25 3g1cA1 TYR 27 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.78 3g1cA1 ASP 28 H 0.20 0.47 -0.17 -0.55 8.40 8.35 3g1cA1 ASP 28 HA 0.10 0.02 0.46 -0.75 4.63 4.45 3g1cA1 ASP 28 HB2 0.11 0.08 0.24 -0.04 2.71 3.10 3g1cA1 ASP 28 HB3 0.08 -0.03 -0.01 -0.04 2.70 2.70 3g1cA1 PHE 29 H 0.20 0.70 -0.00 -0.55 8.34 8.69 3g1cA1 PHE 29 HA -0.08 0.03 0.50 -0.75 4.62 4.32 3g1cA1 PHE 29 HB2 -0.10 0.01 0.12 -0.04 3.15 3.13 3g1cA1 PHE 29 HB3 -0.22 0.03 0.17 -0.04 3.06 3.00 3g1cA1 PHE 29 HD2 -0.73 -0.00 -0.07 -0.04 7.28 6.44 3g1cA1 PHE 29 HE2 -0.31 -0.01 -0.06 -0.04 7.38 6.96 3g1cA1 PHE 29 HZ -0.13 -0.01 -0.03 -0.04 7.32 7.11 3g1cA1 PHE 30 H 0.23 0.66 0.03 -0.55 8.34 8.71 3g1cA1 PHE 30 HA -0.11 -0.01 0.36 -0.75 4.62 4.10 3g1cA1 PHE 30 HB2 -0.02 0.12 0.09 -0.04 3.15 3.30 3g1cA1 PHE 30 HB3 -0.02 -0.06 0.01 -0.04 3.06 2.94 3g1cA1 PHE 30 HD2 0.05 0.08 0.04 -0.04 7.28 7.41 3g1cA1 PHE 30 HE2 0.07 -0.00 -0.02 -0.04 7.38 7.39 3g1cA1 PHE 30 HZ 0.06 0.01 -0.03 -0.04 7.32 7.32 3g1cA1 GLU 31 H 0.10 0.50 -0.29 -0.55 8.60 8.36 3g1cA1 GLU 31 HA 0.05 0.03 0.50 -0.75 4.29 4.12 3g1cA1 GLU 31 HB2 0.08 0.20 0.15 -0.04 2.09 2.48 3g1cA1 GLU 31 HB3 0.05 -0.07 0.03 -0.04 1.99 1.96 3g1cA1 GLU 31 HG2 0.11 -0.10 0.02 -0.04 2.34 2.32 3g1cA1 GLU 31 HG3 0.17 0.03 0.08 -0.04 2.34 2.58 3g1cA1 ASP 32 H -0.10 0.39 -0.25 -0.55 8.40 7.88 3g1cA1 ASP 32 HA -0.07 0.02 0.61 -0.75 4.63 4.45 3g1cA1 ASP 32 HB2 -0.24 0.12 0.25 -0.04 2.71 2.80 3g1cA1 ASP 32 HB3 -0.15 -0.09 0.05 -0.04 2.70 2.47 3g1cA1 VAL 33 H -0.33 0.41 -0.04 -0.55 8.24 7.72 3g1cA1 VAL 33 HA -0.19 0.05 0.34 -0.75 4.13 3.57 3g1cA1 VAL 33 HB -0.31 0.00 0.02 -0.04 2.12 1.79 3g1cA1 VAL 33 HG13 -0.11 -0.04 -0.02 -0.04 0.97 0.76 3g1cA1 VAL 33 HG23 -1.02 0.06 0.01 -0.04 0.95 -0.04 3g1cA1 CYS 34 H -0.04 0.58 -0.09 -0.55 8.50 8.41 3g1cA1 CYS 34 HA 0.00 0.10 0.95 -0.75 4.58 4.88 3g1cA1 CYS 34 HB2 0.08 0.23 0.04 -0.04 2.97 3.28 3g1cA1 CYS 34 HB3 0.05 -0.10 0.03 -0.04 2.97 2.90 3g1cA1 THR 35 H 0.01 0.05 0.16 -0.55 8.28 7.96 3g1cA1 THR 35 HA 0.01 0.28 0.75 -0.75 4.39 4.67 3g1cA1 THR 35 HB 0.01 -0.04 0.18 -0.04 4.32 4.43 3g1cA1 THR 35 HG23 0.00 0.06 0.06 -0.04 1.22 1.30 3g1cA1 ILE 36 H 0.02 0.22 0.19 -0.55 8.25 8.12 3g1cA1 ILE 36 HA 0.03 0.16 0.39 -0.75 4.18 4.00 3g1cA1 ILE 36 HB 0.02 -0.04 0.18 -0.04 1.89 2.01 3g1cA1 ILE 36 HG12 0.03 0.04 0.06 -0.04 1.49 1.58 3g1cA1 ILE 36 HG13 0.04 0.05 0.06 -0.04 1.21 1.33 3g1cA1 ILE 36 HG23 0.03 0.01 -0.08 -0.04 0.93 0.85 3g1cA1 ILE 36 HD13 0.02 0.00 0.11 -0.04 0.88 0.97 3g1cA1 ASN 37 H 0.02 0.10 -0.08 -0.55 8.53 8.01 3g1cA1 ASN 37 HA 0.01 0.11 0.27 -0.75 4.76 4.41 3g1cA1 ASN 37 HB2 0.01 -0.03 0.06 -0.04 2.88 2.88 3g1cA1 ASN 37 HB3 0.01 0.06 -0.03 -0.04 2.79 2.80 3g1cA1 ASN 37 HD21 0.01 0.05 0.02 -0.04 7.03 7.07 3g1cA1 ASN 37 HD22 0.01 0.02 0.02 -0.04 7.74 7.74 3g1cA1 GLU 38 H 0.02 0.04 -0.37 -0.55 8.60 7.74 3g1cA1 GLU 38 HA 0.02 0.08 0.55 -0.75 4.29 4.18 3g1cA1 GLU 38 HB2 0.02 0.13 0.12 -0.04 2.09 2.32 3g1cA1 GLU 38 HB3 0.03 0.05 -0.03 -0.04 1.99 2.00 3g1cA1 GLU 38 HG2 0.02 0.05 0.04 -0.04 2.34 2.41 3g1cA1 GLU 38 HG3 0.02 -0.10 0.05 -0.04 2.34 2.27 3g1cA1 ILE 39 H 0.01 0.56 -0.14 -0.55 8.25 8.14 3g1cA1 ILE 39 HA -0.04 0.02 0.42 -0.75 4.18 3.82 3g1cA1 ILE 39 HB 0.01 0.10 0.14 -0.04 1.89 2.09 3g1cA1 ILE 39 HG12 0.01 -0.05 -0.05 -0.04 1.49 1.36 3g1cA1 ILE 39 HG13 0.04 0.12 -0.04 -0.04 1.21 1.29 3g1cA1 ILE 39 HG23 -0.10 -0.01 -0.11 -0.04 0.93 0.67 3g1cA1 ILE 39 HD13 0.06 0.03 -0.27 -0.04 0.88 0.65 3g1cA1 LEU 40 H 0.01 0.70 -0.05 -0.55 8.37 8.48 3g1cA1 LEU 40 HA 0.01 0.01 0.35 -0.75 4.35 3.95 3g1cA1 LEU 40 HB2 0.01 0.02 0.13 -0.04 1.64 1.76 3g1cA1 LEU 40 HB3 0.01 -0.00 0.04 -0.04 1.64 1.65 3g1cA1 LEU 40 HG 0.02 0.08 0.03 -0.04 1.64 1.73 3g1cA1 LEU 40 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.82 3g1cA1 LEU 40 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.87 3g1cA1 SER 41 H 0.01 0.43 -0.44 -0.55 8.46 7.91 3g1cA1 SER 41 HA 0.02 0.00 0.41 -0.75 4.49 4.16 3g1cA1 SER 41 HB2 0.02 0.01 0.13 -0.04 3.95 4.06 3g1cA1 SER 41 HB3 0.02 0.12 0.25 -0.04 3.93 4.28 3g1cA1 LEU 42 H -0.00 0.52 -0.06 -0.55 8.37 8.28 3g1cA1 LEU 42 HA 0.04 0.02 0.51 -0.75 4.35 4.17 3g1cA1 LEU 42 HB2 -0.07 0.10 0.10 -0.04 1.64 1.74 3g1cA1 LEU 42 HB3 -0.03 -0.05 0.00 -0.04 1.64 1.52 3g1cA1 LEU 42 HG -0.01 0.21 0.04 -0.04 1.64 1.85 3g1cA1 LEU 42 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 3g1cA1 LEU 42 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.82 3g1cA1 SER 43 H -0.01 0.59 -0.05 -0.55 8.46 8.45 3g1cA1 SER 43 HA 0.05 0.03 0.62 -0.75 4.49 4.44 3g1cA1 SER 43 HB2 0.02 -0.02 0.01 -0.04 3.95 3.92 3g1cA1 SER 43 HB3 -0.04 -0.00 0.07 -0.04 3.93 3.91 3g1cA1 GLN 44 H 0.04 0.60 -0.13 -0.55 8.47 8.43 3g1cA1 GLN 44 HA 0.03 0.06 0.63 -0.75 4.36 4.33 3g1cA1 GLN 44 HB2 0.02 0.17 0.16 -0.04 2.15 2.45 3g1cA1 GLN 44 HB3 0.02 0.08 0.13 -0.04 2.02 2.21 3g1cA1 GLN 44 HG2 -0.00 -0.12 -0.18 -0.04 2.40 2.05 3g1cA1 GLN 44 HG3 0.00 0.13 0.03 -0.04 2.39 2.51 3g1cA1 GLN 44 HE21 0.00 -0.03 -0.23 -0.04 6.97 6.67 3g1cA1 GLN 44 HE22 0.00 0.38 -0.04 -0.04 7.69 7.99 3g1cA1 ARG 45 H 0.07 0.50 -0.10 -0.55 8.46 8.37 3g1cA1 ARG 45 HA 0.03 -0.01 0.43 -0.75 4.34 4.03 3g1cA1 ARG 45 HB2 0.18 0.07 0.05 -0.04 1.90 2.15 3g1cA1 ARG 45 HB3 0.12 -0.07 0.07 -0.04 1.80 1.87 3g1cA1 ARG 45 HG2 0.05 -0.08 0.13 -0.04 1.67 1.73 3g1cA1 ARG 45 HG3 0.07 0.18 0.25 -0.04 1.67 2.13 3g1cA1 ARG 45 HD2 0.07 -0.06 0.01 -0.04 3.22 3.20 3g1cA1 ARG 45 HD3 0.04 -0.05 0.01 -0.04 3.22 3.19 3g1cA1 PHE 46 H 0.25 0.53 -0.24 -0.55 8.34 8.33 3g1cA1 PHE 46 HA 0.20 -0.01 0.40 -0.75 4.62 4.45 3g1cA1 PHE 46 HB2 0.10 0.07 0.14 -0.04 3.15 3.42 3g1cA1 PHE 46 HB3 0.05 0.11 0.15 -0.04 3.06 3.34 3g1cA1 PHE 46 HD2 0.17 0.01 -0.07 -0.04 7.28 7.34 3g1cA1 PHE 46 HE2 0.09 0.01 -0.04 -0.04 7.38 7.39 3g1cA1 PHE 46 HZ 0.22 0.02 -0.08 -0.04 7.32 7.45 3g1cA1 GLU 47 H 0.13 0.51 -0.24 -0.55 8.60 8.46 3g1cA1 GLU 47 HA -0.07 0.01 0.37 -0.75 4.29 3.85 3g1cA1 GLU 47 HB2 0.08 0.12 0.15 -0.04 2.09 2.40 3g1cA1 GLU 47 HB3 0.01 0.03 0.12 -0.04 1.99 2.11 3g1cA1 GLU 47 HG2 -0.04 -0.06 -0.09 -0.04 2.34 2.10 3g1cA1 GLU 47 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 3g1cA1 VAL 48 H -0.05 0.71 -0.07 -0.55 8.24 8.28 3g1cA1 VAL 48 HA -0.12 -0.02 0.42 -0.75 4.13 3.66 3g1cA1 VAL 48 HB -0.09 0.13 0.13 -0.04 2.12 2.25 3g1cA1 VAL 48 HG13 -0.16 -0.03 -0.14 -0.04 0.97 0.61 3g1cA1 VAL 48 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.80 3g1cA1 ALA 49 H -0.24 0.49 -0.41 -0.55 8.40 7.70 3g1cA1 ALA 49 HA -0.28 0.00 0.14 -0.75 4.34 3.45 3g1cA1 ALA 49 HB3 -0.80 0.02 0.06 -0.04 1.41 0.65 3g1cA1 LYS 50 H -0.38 0.54 -0.05 -0.55 8.42 7.97 3g1cA1 LYS 50 HA -1.21 0.00 0.46 -0.75 4.32 2.82 3g1cA1 LYS 50 HB2 -0.63 0.02 0.09 -0.04 1.87 1.31 3g1cA1 LYS 50 HB3 -0.34 0.12 0.15 -0.04 1.79 1.68 3g1cA1 LYS 50 HG2 -0.37 -0.02 -0.27 -0.04 1.46 0.76 3g1cA1 LYS 50 HG3 -0.75 -0.06 -0.08 -0.04 1.46 0.53 3g1cA1 LYS 50 HD2 -0.17 0.14 -0.06 -0.04 1.69 1.56 3g1cA1 LYS 50 HD3 -0.16 -0.03 -0.05 -0.04 1.68 1.39 3g1cA1 LYS 50 HE2 -0.10 -0.01 0.00 -0.04 2.99 2.84 3g1cA1 LYS 50 HE3 -0.14 -0.01 -0.06 -0.04 2.99 2.74 3g1cA1 MET 51 H -0.23 0.68 -0.14 -0.55 8.47 8.24 3g1cA1 MET 51 HA -0.15 0.03 0.34 -0.75 4.52 3.98 3g1cA1 MET 51 HB2 -0.12 0.11 0.11 -0.04 2.15 2.21 3g1cA1 MET 51 HB3 -0.08 -0.10 -0.03 -0.04 2.03 1.78 3g1cA1 MET 51 HG2 -0.09 -0.02 -0.01 -0.04 2.63 2.47 3g1cA1 MET 51 HG3 -0.11 0.09 0.01 -0.04 2.56 2.51 3g1cA1 MET 51 HE3 -0.03 0.00 -0.12 -0.04 2.10 1.90 3g1cA1 LEU 52 H -0.19 0.52 -0.30 -0.55 8.37 7.86 3g1cA1 LEU 52 HA -0.07 0.04 0.30 -0.75 4.35 3.87 3g1cA1 LEU 52 HB2 -0.14 0.12 0.12 -0.04 1.64 1.69 3g1cA1 LEU 52 HB3 -0.08 -0.05 -0.04 -0.04 1.64 1.44 3g1cA1 LEU 52 HG -0.14 0.11 -0.02 -0.04 1.64 1.55 3g1cA1 LEU 52 HD13 -0.11 -0.02 -0.11 -0.04 0.93 0.65 3g1cA1 LEU 52 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.76 3g1cA1 ARG 53 H -0.24 0.40 -0.25 -0.55 8.46 7.82 3g1cA1 ARG 53 HA -0.26 0.08 0.57 -0.75 4.34 3.97 3g1cA1 ARG 53 HB2 -0.34 0.08 0.10 -0.04 1.90 1.70 3g1cA1 ARG 53 HB3 -0.17 -0.04 0.04 -0.04 1.80 1.59 3g1cA1 ARG 53 HG2 -0.05 0.08 0.02 -0.04 1.67 1.68 3g1cA1 ARG 53 HG3 0.15 -0.10 -0.02 -0.04 1.67 1.66 3g1cA1 ARG 53 HD2 -0.07 0.01 0.03 -0.04 3.22 3.14 3g1cA1 ARG 53 HD3 -0.11 0.03 -0.05 -0.04 3.22 3.06 3g1cA1 GLU 54 H -0.23 0.42 -0.21 -0.55 8.60 8.04 3g1cA1 GLU 54 HA -0.12 0.13 0.74 -0.75 4.29 4.29 3g1cA1 GLU 54 HB2 -0.13 -0.01 0.17 -0.04 2.09 2.08 3g1cA1 GLU 54 HB3 -0.07 -0.03 0.16 -0.04 1.99 2.00 3g1cA1 GLU 54 HG2 -0.13 0.10 0.08 -0.04 2.34 2.35 3g1cA1 GLU 54 HG3 -0.24 0.07 0.01 -0.04 2.34 2.13 3g1cA1 HIS 55 H -0.19 0.29 -0.72 -0.55 8.41 7.25 3g1cA1 HIS 55 HA -0.02 0.08 0.26 -0.75 4.63 4.20 3g1cA1 HIS 55 HB2 -0.03 0.21 -0.45 -0.04 3.26 2.96 3g1cA1 HIS 55 HB3 -0.02 -0.12 0.19 -0.04 3.20 3.21 3g1cA1 HIS 55 HD2 -0.02 0.02 -0.08 -0.04 6.97 6.84 3g1cA1 HIS 55 HE1 -0.01 -0.06 0.01 -0.04 7.75 7.65 3g1cA1 ARG 56 H -0.00 0.38 -0.18 -0.55 8.46 8.11 3g1cA1 ARG 56 HA 0.03 0.06 0.48 -0.75 4.34 4.16 3g1cA1 ARG 56 HB2 -0.01 -0.02 -0.15 -0.04 1.90 1.68 3g1cA1 ARG 56 HB3 0.00 -0.14 0.01 -0.04 1.80 1.63 3g1cA1 ARG 56 HG2 -0.04 0.18 -0.07 -0.04 1.67 1.69 3g1cA1 ARG 56 HG3 -0.04 -0.07 -0.04 -0.04 1.67 1.48 3g1cA1 ARG 56 HD2 0.01 0.14 -0.29 -0.04 3.22 3.03 3g1cA1 ARG 56 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.13 3g1cA1 THR 57 H 0.04 0.06 0.15 -0.55 8.28 7.97 3g1cA1 THR 57 HA 0.09 0.22 0.49 -0.75 4.39 4.44 3g1cA1 THR 57 HB 0.04 -0.08 0.11 -0.04 4.32 4.35 3g1cA1 THR 57 HG23 0.02 0.06 0.06 -0.04 1.22 1.32 3g1cA1 TYR 58 H 0.22 0.21 0.16 -0.55 8.29 8.32 3g1cA1 TYR 58 HA -0.01 0.15 0.26 -0.75 4.56 4.21 3g1cA1 TYR 58 HB2 -0.00 -0.01 0.14 -0.04 3.06 3.16 3g1cA1 TYR 58 HB3 -0.00 -0.01 -0.03 -0.04 2.98 2.90 3g1cA1 TYR 58 HD2 0.00 -0.04 -0.01 -0.04 7.15 7.06 3g1cA1 TYR 58 HE2 0.01 0.06 -0.02 -0.04 6.85 6.85 3g1cA1 LEU 59 H 0.10 0.10 -0.13 -0.55 8.37 7.89 3g1cA1 LEU 59 HA 0.05 0.09 0.47 -0.75 4.35 4.21 3g1cA1 LEU 59 HB2 0.04 0.01 0.09 -0.04 1.64 1.74 3g1cA1 LEU 59 HB3 0.03 -0.03 0.02 -0.04 1.64 1.61 3g1cA1 LEU 59 HG 0.02 0.02 -0.19 -0.04 1.64 1.45 3g1cA1 LEU 59 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 3g1cA1 LEU 59 HD23 0.01 0.02 -0.03 -0.04 0.89 0.84 3g1cA1 ASP 60 H 0.04 0.08 -0.21 -0.55 8.40 7.76 3g1cA1 ASP 60 HA 0.01 0.10 0.54 -0.75 4.63 4.53 3g1cA1 ASP 60 HB2 0.02 0.02 0.06 -0.04 2.71 2.76 3g1cA1 ASP 60 HB3 0.00 0.07 -0.03 -0.04 2.70 2.70 3g1cA1 ILE 61 H 0.02 0.41 -0.33 -0.55 8.25 7.80 3g1cA1 ILE 61 HA -0.04 0.09 0.51 -0.75 4.18 3.99 3g1cA1 ILE 61 HB -0.07 0.03 0.06 -0.04 1.89 1.86 3g1cA1 ILE 61 HG12 -0.07 -0.02 -0.10 -0.04 1.49 1.25 3g1cA1 ILE 61 HG13 -0.02 0.02 -0.20 -0.04 1.21 0.97 3g1cA1 ILE 61 HG23 -0.10 -0.01 -0.17 -0.04 0.93 0.60 3g1cA1 ILE 61 HD13 -0.06 0.01 -0.31 -0.04 0.88 0.48 3g1cA1 ALA 62 H -0.00 0.70 -0.00 -0.55 8.40 8.55 3g1cA1 ALA 62 HA -0.02 0.04 0.31 -0.75 4.34 3.91 3g1cA1 ALA 62 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 3g1cA1 GLU 63 H 0.00 0.41 -0.32 -0.55 8.60 8.14 3g1cA1 GLU 63 HA 0.00 0.06 0.49 -0.75 4.29 4.09 3g1cA1 GLU 63 HB2 0.00 0.04 0.16 -0.04 2.09 2.25 3g1cA1 GLU 63 HB3 0.00 -0.01 -0.06 -0.04 1.99 1.88 3g1cA1 GLU 63 HG2 0.01 -0.02 0.01 -0.04 2.34 2.29 3g1cA1 GLU 63 HG3 0.01 0.07 0.04 -0.04 2.34 2.42 3g1cA1 LYS 64 H -0.01 0.46 -0.12 -0.55 8.42 8.20 3g1cA1 LYS 64 HA -0.00 0.04 0.39 -0.75 4.32 3.99 3g1cA1 LYS 64 HB2 -0.01 -0.04 0.12 -0.04 1.87 1.91 3g1cA1 LYS 64 HB3 -0.02 0.11 0.20 -0.04 1.79 2.04 3g1cA1 LYS 64 HG2 -0.02 -0.03 -0.04 -0.04 1.46 1.33 3g1cA1 LYS 64 HG3 -0.01 0.00 -0.25 -0.04 1.46 1.16 3g1cA1 LYS 64 HD2 -0.00 0.01 0.09 -0.04 1.69 1.74 3g1cA1 LYS 64 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.64 3g1cA1 LYS 64 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 3g1cA1 LYS 64 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3g1cA1 THR 65 H -0.02 0.38 -0.27 -0.55 8.28 7.83 3g1cA1 THR 65 HA -0.00 0.20 0.72 -0.75 4.39 4.55 3g1cA1 THR 65 HB -0.01 -0.05 0.07 -0.04 4.32 4.29 3g1cA1 THR 65 HG23 -0.03 0.01 -0.12 -0.04 1.22 1.03 3g1cA1 GLY 66 H -0.01 0.40 -0.14 -0.55 8.43 8.13 3g1cA1 GLY 66 HA2 -0.00 0.08 0.35 -0.51 4.01 3.93 3g1cA1 GLY 66 HA3 0.00 0.08 0.65 -0.51 4.01 4.23 3g1cA1 ALA 67 H -0.02 0.02 -0.42 -0.55 8.40 7.43 3g1cA1 ALA 67 HA -0.01 -0.01 0.28 -0.75 4.34 3.85 3g1cA1 ALA 67 HB3 -0.04 -0.01 -0.06 -0.04 1.41 1.26 3g1cA1 SER 68 H -0.01 0.06 0.20 -0.55 8.46 8.17 3g1cA1 SER 68 HA 0.00 0.23 0.71 -0.75 4.49 4.68 3g1cA1 SER 68 HB2 0.01 -0.03 0.18 -0.04 3.95 4.06 3g1cA1 SER 68 HB3 0.00 0.17 0.18 -0.04 3.93 4.24 3g1cA1 THR 69 H 0.02 0.22 0.16 -0.55 8.28 8.13 3g1cA1 THR 69 HA -0.05 0.13 0.33 -0.75 4.39 4.05 3g1cA1 THR 69 HB 0.25 0.03 0.07 -0.04 4.32 4.62 3g1cA1 THR 69 HG23 0.11 0.03 0.00 -0.04 1.22 1.32 3g1cA1 ALA 70 H 0.02 0.07 -0.15 -0.55 8.40 7.79 3g1cA1 ALA 70 HA 0.04 0.15 0.59 -0.75 4.34 4.36 3g1cA1 ALA 70 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 3g1cA1 THR 71 H -0.01 0.07 -0.21 -0.55 8.28 7.58 3g1cA1 THR 71 HA -0.00 0.06 0.46 -0.75 4.39 4.15 3g1cA1 THR 71 HB -0.03 0.16 0.06 -0.04 4.32 4.46 3g1cA1 THR 71 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 3g1cA1 ILE 72 H -0.10 0.38 -0.29 -0.55 8.25 7.69 3g1cA1 ILE 72 HA -0.17 0.03 0.29 -0.75 4.18 3.58 3g1cA1 ILE 72 HB -0.49 0.04 0.10 -0.04 1.89 1.50 3g1cA1 ILE 72 HG12 -0.22 -0.01 -0.09 -0.04 1.49 1.13 3g1cA1 ILE 72 HG13 -0.15 0.11 -0.13 -0.04 1.21 0.99 3g1cA1 ILE 72 HG23 -0.89 -0.00 -0.14 -0.04 0.93 -0.15 3g1cA1 ILE 72 HD13 -0.19 -0.03 -0.13 -0.04 0.88 0.49 3g1cA1 SER 73 H -0.06 0.53 -0.23 -0.55 8.46 8.15 3g1cA1 SER 73 HA 0.07 0.03 0.40 -0.75 4.49 4.24 3g1cA1 SER 73 HB2 0.06 0.06 0.22 -0.04 3.95 4.24 3g1cA1 SER 73 HB3 0.10 -0.02 0.04 -0.04 3.93 4.01 3g1cA1 ARG 74 H 0.01 0.54 -0.09 -0.55 8.46 8.37 3g1cA1 ARG 74 HA 0.04 0.02 0.44 -0.75 4.34 4.09 3g1cA1 ARG 74 HB2 0.02 0.07 0.20 -0.04 1.90 2.15 3g1cA1 ARG 74 HB3 0.04 -0.02 -0.02 -0.04 1.80 1.75 3g1cA1 ARG 74 HG2 0.03 -0.01 0.05 -0.04 1.67 1.69 3g1cA1 ARG 74 HG3 0.02 0.04 0.03 -0.04 1.67 1.72 3g1cA1 ARG 74 HD2 0.03 0.00 -0.01 -0.04 3.22 3.20 3g1cA1 ARG 74 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.18 3g1cA1 VAL 75 H -0.01 0.62 -0.10 -0.55 8.24 8.21 3g1cA1 VAL 75 HA 0.08 -0.03 0.35 -0.75 4.13 3.77 3g1cA1 VAL 75 HB -0.07 0.15 0.10 -0.04 2.12 2.25 3g1cA1 VAL 75 HG13 -0.14 -0.02 -0.20 -0.04 0.97 0.57 3g1cA1 VAL 75 HG23 0.01 0.02 0.06 -0.04 0.95 1.00 3g1cA1 ASN 76 H -0.01 0.53 -0.30 -0.55 8.53 8.20 3g1cA1 ASN 76 HA -0.00 -0.01 0.40 -0.75 4.76 4.39 3g1cA1 ASN 76 HB2 0.00 0.07 0.10 -0.04 2.88 3.01 3g1cA1 ASN 76 HB3 0.09 0.12 0.14 -0.04 2.79 3.10 3g1cA1 ASN 76 HD21 0.11 -0.01 -0.04 -0.04 7.03 7.05 3g1cA1 ASN 76 HD22 0.14 0.02 -0.08 -0.04 7.74 7.78 3g1cA1 ARG 77 H 0.09 0.49 -0.19 -0.55 8.46 8.31 3g1cA1 ARG 77 HA 0.32 0.03 0.54 -0.75 4.34 4.48 3g1cA1 ARG 77 HB2 0.09 0.17 0.20 -0.04 1.90 2.32 3g1cA1 ARG 77 HB3 0.13 -0.03 0.01 -0.04 1.80 1.86 3g1cA1 ARG 77 HG2 0.11 -0.03 0.04 -0.04 1.67 1.75 3g1cA1 ARG 77 HG3 0.10 0.15 0.06 -0.04 1.67 1.94 3g1cA1 ARG 77 HD2 0.04 -0.02 0.02 -0.04 3.22 3.22 3g1cA1 ARG 77 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 3g1cA1 SER 78 H 0.11 0.42 -0.09 -0.55 8.46 8.36 3g1cA1 SER 78 HA 0.11 0.06 0.28 -0.75 4.49 4.18 3g1cA1 SER 78 HB2 0.21 0.10 0.10 -0.04 3.95 4.32 3g1cA1 SER 78 HB3 0.11 -0.11 0.04 -0.04 3.93 3.92 3g1cA1 LEU 79 H 0.10 0.57 -0.25 -0.55 8.37 8.23 3g1cA1 LEU 79 HA 0.22 -0.13 0.41 -0.75 4.35 4.09 3g1cA1 LEU 79 HB2 -0.05 0.05 0.07 -0.04 1.64 1.67 3g1cA1 LEU 79 HB3 -0.01 0.15 0.12 -0.04 1.64 1.85 3g1cA1 LEU 79 HG -0.02 0.02 -0.10 -0.04 1.64 1.50 3g1cA1 LEU 79 HD13 -0.03 -0.04 0.01 -0.04 0.93 0.83 3g1cA1 LEU 79 HD23 -0.10 0.01 -0.03 -0.04 0.89 0.73 3g1cA1 ASN 80 H -0.01 0.39 -0.25 -0.55 8.53 8.11 3g1cA1 ASN 80 HA -0.20 0.09 0.47 -0.75 4.76 4.37 3g1cA1 ASN 80 HB2 -0.34 0.12 0.14 -0.04 2.88 2.77 3g1cA1 ASN 80 HB3 -0.79 -0.04 0.05 -0.04 2.79 1.96 3g1cA1 ASN 80 HD21 -0.03 -0.06 -0.01 -0.04 7.03 6.89 3g1cA1 ASN 80 HD22 -0.01 0.39 0.13 -0.04 7.74 8.22 3g1cA1 TYR 81 H 0.05 0.55 -0.05 -0.55 8.29 8.28 3g1cA1 TYR 81 HA 0.02 0.19 0.91 -0.75 4.56 4.93 3g1cA1 TYR 81 HB2 0.03 0.07 0.15 -0.04 3.06 3.26 3g1cA1 TYR 81 HB3 0.02 -0.05 0.19 -0.04 2.98 3.10 3g1cA1 TYR 81 HD2 0.02 0.04 0.06 -0.04 7.15 7.23 3g1cA1 TYR 81 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.79 3g1cA1 GLY 82 H 0.02 0.13 -0.30 -0.55 8.43 7.75 3g1cA1 GLY 82 HA2 0.05 0.18 0.84 -0.51 4.01 4.58 3g1cA1 GLY 82 HA3 0.04 0.09 0.40 -0.51 4.01 4.03 3g1cA1 ASN 83 H -0.02 0.10 0.17 -0.55 8.53 8.24 3g1cA1 ASN 83 HA -0.01 0.26 0.61 -0.75 4.76 4.87 3g1cA1 ASN 83 HB2 -0.05 -0.11 0.06 -0.04 2.88 2.74 3g1cA1 ASN 83 HB3 -0.03 0.07 0.15 -0.04 2.79 2.94 3g1cA1 ASN 83 HD21 0.01 0.03 -0.04 -0.04 7.03 6.98 3g1cA1 ASN 83 HD22 0.00 0.08 -0.08 -0.04 7.74 7.70 3g1cA1 ASP 84 H -0.01 0.15 -0.25 -0.55 8.40 7.74 3g1cA1 ASP 84 HA -0.02 0.06 0.30 -0.75 4.63 4.22 3g1cA1 ASP 84 HB2 -0.02 0.24 0.17 -0.04 2.71 3.06 3g1cA1 ASP 84 HB3 -0.02 -0.07 0.21 -0.04 2.70 2.77 3g1cA1 GLY 85 H -0.09 0.02 -0.25 -0.55 8.43 7.57 3g1cA1 GLY 85 HA2 -0.10 0.17 0.42 -0.51 4.01 3.99 3g1cA1 GLY 85 HA3 -0.16 0.07 0.21 -0.51 4.01 3.62 3g1cA1 TYR 86 H -0.10 0.11 -0.07 -0.55 8.29 7.68 3g1cA1 TYR 86 HA -0.40 0.10 0.45 -0.75 4.56 3.97 3g1cA1 TYR 86 HB2 -0.19 -0.02 0.12 -0.04 3.06 2.92 3g1cA1 TYR 86 HB3 -0.58 0.07 -0.04 -0.04 2.98 2.40 3g1cA1 TYR 86 HD2 -0.12 0.02 -0.02 -0.04 7.15 6.98 3g1cA1 TYR 86 HE2 0.10 0.00 -0.07 -0.04 6.85 6.84 3g1cA1 ASP 87 H -0.07 0.09 -0.27 -0.55 8.40 7.60 3g1cA1 ASP 87 HA -0.02 0.04 0.12 -0.75 4.63 4.01 3g1cA1 ASP 87 HB2 -0.02 0.06 0.07 -0.04 2.71 2.79 3g1cA1 ASP 87 HB3 0.02 0.04 -0.00 -0.04 2.70 2.72 3g1cA1 ARG 88 H -0.09 0.30 -0.31 -0.55 8.46 7.81 3g1cA1 ARG 88 HA -0.02 0.05 0.47 -0.75 4.34 4.09 3g1cA1 ARG 88 HB2 -0.04 0.09 0.14 -0.04 1.90 2.05 3g1cA1 ARG 88 HB3 -0.07 0.03 0.15 -0.04 1.80 1.88 3g1cA1 ARG 88 HG2 -0.02 -0.04 -0.01 -0.04 1.67 1.56 3g1cA1 ARG 88 HG3 -0.02 -0.00 0.04 -0.04 1.67 1.64 3g1cA1 ARG 88 HD2 -0.05 0.00 -0.03 -0.04 3.22 3.10 3g1cA1 ARG 88 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.08 3g1cA1 VAL 89 H -0.14 0.47 -0.14 -0.55 8.24 7.89 3g1cA1 VAL 89 HA -0.00 0.02 0.47 -0.75 4.13 3.86 3g1cA1 VAL 89 HB -0.11 0.13 0.18 -0.04 2.12 2.28 3g1cA1 VAL 89 HG13 0.17 -0.02 -0.11 -0.04 0.97 0.98 3g1cA1 VAL 89 HG23 -0.04 0.03 0.06 -0.04 0.95 0.95 3g1cA1 PHE 90 H -0.28 0.58 -0.12 -0.55 8.34 7.96 3g1cA1 PHE 90 HA 0.04 -0.02 0.21 -0.75 4.62 4.09 3g1cA1 PHE 90 HB2 -0.02 0.09 0.07 -0.04 3.15 3.25 3g1cA1 PHE 90 HB3 -0.03 -0.07 -0.04 -0.04 3.06 2.88 3g1cA1 PHE 90 HD2 -0.04 -0.01 -0.12 -0.04 7.28 7.06 3g1cA1 PHE 90 HE2 -0.59 0.02 -0.15 -0.04 7.38 6.62 3g1cA1 PHE 90 HZ -0.62 -0.05 -0.21 -0.04 7.32 6.40 3g1cA1 GLU 91 H 0.11 0.62 -0.10 -0.55 8.60 8.68 3g1cA1 GLU 91 HA 0.07 -0.01 0.47 -0.75 4.29 4.07 3g1cA1 GLU 91 HB2 0.05 -0.03 0.12 -0.04 2.09 2.19 3g1cA1 GLU 91 HB3 0.03 0.10 0.19 -0.04 1.99 2.27 3g1cA1 GLU 91 HG2 0.02 -0.03 -0.01 -0.04 2.34 2.27 3g1cA1 GLU 91 HG3 0.02 0.03 -0.22 -0.04 2.34 2.13 3g1cA1 ARG 92 H 0.04 0.57 -0.12 -0.55 8.46 8.40 3g1cA1 ARG 92 HA 0.02 0.01 0.33 -0.75 4.34 3.95 3g1cA1 ARG 92 HB2 0.01 -0.02 0.13 -0.04 1.90 1.97 3g1cA1 ARG 92 HB3 0.02 0.03 0.20 -0.04 1.80 2.00 3g1cA1 ARG 92 HG2 0.02 0.01 -0.23 -0.04 1.67 1.43 3g1cA1 ARG 92 HG3 0.01 -0.03 0.04 -0.04 1.67 1.64 3g1cA1 ARG 92 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 3g1cA1 ARG 92 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 3g1cA1 LEU 93 H 0.09 0.69 -0.08 -0.55 8.37 8.52 3g1cA1 LEU 93 HA 0.05 0.11 0.62 -0.75 4.35 4.37 3g1cA1 LEU 93 HB2 0.14 0.07 0.03 -0.04 1.64 1.84 3g1cA1 LEU 93 HB3 0.09 -0.05 0.08 -0.04 1.64 1.73 3g1cA1 LEU 93 HG 0.06 0.01 0.00 -0.04 1.64 1.67 3g1cA1 LEU 93 HD13 0.07 -0.02 -0.03 -0.04 0.93 0.90 3g1cA1 LEU 93 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 3g1cA1 GLY 94 H 0.06 0.33 -0.45 -0.55 8.43 7.83 3g1cA1 GLY 94 HA2 0.04 0.01 0.32 -0.51 4.01 3.87 3g1cA1 GLY 94 HA3 0.03 -0.01 0.35 -0.51 4.01 3.87 3g1cA1 MET 95 H 0.08 0.39 -0.00 -0.55 8.47 8.39 3g1cA1 MET 95 HA 0.03 0.18 0.12 -0.75 4.52 4.09 3g1cA1 MET 95 HB2 0.17 -0.04 0.00 -0.04 2.15 2.24 3g1cA1 MET 95 HB3 -0.02 -0.06 -0.12 -0.04 2.03 1.79 3g1cA1 MET 95 HG2 0.10 0.01 -0.07 -0.04 2.63 2.63 3g1cA1 MET 95 HG3 0.14 0.08 -0.21 -0.04 2.56 2.52 3g1cA1 MET 95 HE3 0.14 0.00 -0.05 -0.04 2.10 2.16 3g1cA1 LEU 96 H -0.04 0.08 -0.18 -0.55 8.37 7.69 3g1cA1 LEU 96 HA -0.20 0.04 0.34 -0.75 4.35 3.78 3g1cA1 LEU 96 HB2 -0.07 -0.02 -0.01 -0.04 1.64 1.50 3g1cA1 LEU 96 HB3 -0.12 0.15 -0.14 -0.04 1.64 1.48 3g1cA1 LEU 96 HG -0.15 -0.11 -0.08 -0.04 1.64 1.26 3g1cA1 LEU 96 HD13 -0.10 0.03 -0.11 -0.04 0.93 0.71 3g1cA1 LEU 96 HD23 -0.66 0.01 -0.12 -0.04 0.89 0.09 3g1cA1 GLU 97 H -0.10 0.12 0.18 -0.55 8.60 8.25 3g1cA1 GLU 97 HA -0.03 -0.01 0.49 -0.75 4.29 3.98 3g1cA1 GLU 97 HB2 -0.06 -0.02 0.18 -0.04 2.09 2.15 3g1cA1 GLU 97 HB3 -0.03 0.05 0.00 -0.04 1.99 1.97 3g1cA1 GLU 97 HG2 -0.04 0.05 0.07 -0.04 2.34 2.38 3g1cA1 GLU 97 HG3 -0.04 -0.02 0.06 -0.04 2.34 2.29 3g1cA1 LYS 98 H -0.02 0.12 0.14 -0.55 8.42 8.10 3g1cA1 LYS 98 HA -0.01 0.17 0.44 -0.75 4.32 4.16 3g1cA1 LYS 98 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 3g1cA1 LYS 98 HB3 -0.00 -0.03 0.06 -0.04 1.79 1.78 3g1cA1 LYS 98 HG2 -0.01 0.08 -0.06 -0.04 1.46 1.43 3g1cA1 LYS 98 HG3 -0.00 0.01 0.01 -0.04 1.46 1.44 3g1cA1 LYS 98 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 3g1cA1 LYS 98 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 3g1cA1 LYS 98 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 3g1cA1 LYS 98 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95