============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 1 0.840 0.473 8.546 -2.328 -99.200 -91.000 PHE 4 1.000 3.138 4.283 -5.692 -99.200 -91.000 TRP 10 1.040 -0.506 1.596 -2.213 -99.200 -91.000 TRP6 10 1.020 -2.583 0.595 -1.563 -99.200 -91.000 TYR 19 0.840 -0.936 -9.116 0.367 -99.200 -91.000 PHE 23 1.000 -5.500 -4.910 -0.621 -99.200 -91.000 PHE 28 1.000 -9.943 -3.247 -0.779 -99.200 -91.000 PHE 31 1.000 -3.554 4.827 -6.328 -99.200 -91.000 HIS 52 0.900 2.981 -9.640 3.615 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sggA8 TYR 7 H -0.04 0.19 0.04 -0.55 8.29 7.93 1sggA8 TYR 7 HA -0.26 -0.01 0.10 -0.75 4.56 3.63 1sggA8 TYR 7 HB2 0.15 -0.05 0.09 -0.04 3.06 3.22 1sggA8 TYR 7 HB3 0.04 0.03 0.05 -0.04 2.98 3.06 1sggA8 TYR 7 HD2 -0.04 -0.07 0.01 -0.04 7.15 7.02 1sggA8 TYR 7 HE2 -0.33 -0.03 -0.02 -0.04 6.85 6.43 1sggA8 THR 8 H -0.43 0.23 0.02 -0.55 8.28 7.55 1sggA8 THR 8 HA -0.58 0.10 0.49 -0.75 4.39 3.64 1sggA8 THR 8 HB -0.28 0.03 0.19 -0.04 4.32 4.23 1sggA8 THR 8 HG23 -0.50 0.01 0.01 -0.04 1.22 0.70 1sggA8 SER 9 H -0.83 0.50 -0.44 -0.55 8.46 7.15 1sggA8 SER 9 HA -0.14 0.21 0.74 -0.75 4.49 4.55 1sggA8 SER 9 HB2 -0.18 0.03 -0.23 -0.04 3.95 3.52 1sggA8 SER 9 HB3 -0.39 -0.01 -0.13 -0.04 3.93 3.37 1sggA8 PHE 10 H -0.23 0.16 0.04 -0.55 8.34 7.76 1sggA8 PHE 10 HA 0.18 0.13 0.77 -0.75 4.62 4.94 1sggA8 PHE 10 HB2 0.49 0.05 0.00 -0.04 3.15 3.65 1sggA8 PHE 10 HB3 0.44 -0.10 -0.11 -0.04 3.06 3.25 1sggA8 PHE 10 HD2 0.28 0.04 -0.19 -0.04 7.28 7.38 1sggA8 PHE 10 HE2 0.24 0.01 -0.04 -0.04 7.38 7.55 1sggA8 PHE 10 HZ 0.20 0.01 -0.01 -0.04 7.32 7.48 1sggA8 ASN 11 H 0.29 0.10 0.17 -0.55 8.53 8.54 1sggA8 ASN 11 HA 0.19 0.19 0.56 -0.75 4.76 4.94 1sggA8 ASN 11 HB2 0.14 -0.04 0.16 -0.04 2.88 3.10 1sggA8 ASN 11 HB3 0.10 -0.01 -0.02 -0.04 2.79 2.82 1sggA8 ASN 11 HD21 0.09 -0.00 0.08 -0.04 7.03 7.16 1sggA8 ASN 11 HD22 0.06 0.03 -0.01 -0.04 7.74 7.78 1sggA8 THR 12 H 0.21 0.01 0.07 -0.55 8.28 8.02 1sggA8 THR 12 HA -0.17 0.24 0.51 -0.75 4.39 4.21 1sggA8 THR 12 HB -0.01 -0.04 0.10 -0.04 4.32 4.32 1sggA8 THR 12 HG23 0.02 0.04 -0.04 -0.04 1.22 1.19 1sggA8 VAL 13 H -0.19 0.64 0.20 -0.55 8.24 8.35 1sggA8 VAL 13 HA 0.28 0.02 0.32 -0.75 4.13 4.00 1sggA8 VAL 13 HB 0.10 -0.01 0.23 -0.04 2.12 2.40 1sggA8 VAL 13 HG13 0.36 0.01 -0.01 -0.04 0.97 1.29 1sggA8 VAL 13 HG23 0.05 -0.09 -0.30 -0.04 0.95 0.56 1sggA8 ASP 14 H 0.02 0.08 -0.54 -0.55 8.40 7.42 1sggA8 ASP 14 HA -0.04 0.04 0.38 -0.75 4.63 4.26 1sggA8 ASP 14 HB2 0.02 0.03 0.05 -0.04 2.71 2.77 1sggA8 ASP 14 HB3 0.02 -0.01 0.01 -0.04 2.70 2.68 1sggA8 GLU 15 H 0.06 0.23 -0.10 -0.55 8.60 8.25 1sggA8 GLU 15 HA -0.00 0.13 0.50 -0.75 4.29 4.16 1sggA8 GLU 15 HB2 0.23 -0.11 0.24 -0.04 2.09 2.42 1sggA8 GLU 15 HB3 0.28 0.13 0.13 -0.04 1.99 2.49 1sggA8 GLU 15 HG2 0.09 -0.05 0.04 -0.04 2.34 2.38 1sggA8 GLU 15 HG3 0.16 -0.04 0.14 -0.04 2.34 2.55 1sggA8 TRP 16 H 0.10 0.26 -0.32 -0.55 7.97 7.47 1sggA8 TRP 16 HA -1.29 0.15 0.53 -0.75 4.62 3.25 1sggA8 TRP 16 HB2 0.18 0.03 -0.04 -0.04 3.23 3.36 1sggA8 TRP 16 HB3 -0.07 -0.02 0.11 -0.04 3.23 3.21 1sggA8 TRP 16 HD1 -0.22 0.01 -0.05 -0.04 7.22 6.92 1sggA8 TRP 16 HE1 -0.12 0.03 -0.14 -0.04 10.20 9.94 1sggA8 TRP 16 HE3 -0.06 -0.06 0.03 -0.04 7.59 7.45 1sggA8 TRP 16 HZ2 -0.07 -0.04 -0.44 -0.04 7.44 6.85 1sggA8 TRP 16 HZ3 0.12 0.00 -0.04 -0.04 7.13 7.18 1sggA8 TRP 16 HH2 0.04 0.04 -0.06 -0.04 7.19 7.17 1sggA8 LEU 17 H -0.34 0.71 0.10 -0.55 8.37 8.29 1sggA8 LEU 17 HA -1.24 0.06 0.30 -0.75 4.35 2.72 1sggA8 LEU 17 HB2 -0.39 0.07 0.05 -0.04 1.64 1.33 1sggA8 LEU 17 HB3 -0.66 -0.11 -0.03 -0.04 1.64 0.80 1sggA8 LEU 17 HG -0.51 0.16 0.15 -0.04 1.64 1.40 1sggA8 LEU 17 HD13 -0.42 -0.03 -0.12 -0.04 0.93 0.32 1sggA8 LEU 17 HD23 -2.05 -0.00 -0.04 -0.04 0.89 -1.25 1sggA8 ASP 18 H -0.31 0.24 -0.81 -0.55 8.40 6.98 1sggA8 ASP 18 HA -0.21 -0.14 0.44 -0.75 4.63 3.97 1sggA8 ASP 18 HB2 -0.12 0.14 0.15 -0.04 2.71 2.83 1sggA8 ASP 18 HB3 -0.14 0.18 0.01 -0.04 2.70 2.71 1sggA8 ALA 19 H -0.36 0.56 -0.39 -0.55 8.40 7.66 1sggA8 ALA 19 HA -0.09 0.09 0.58 -0.75 4.34 4.17 1sggA8 ALA 19 HB3 -0.13 0.02 0.10 -0.04 1.41 1.36 1sggA8 ILE 20 H -0.40 0.23 -0.38 -0.55 8.25 7.15 1sggA8 ILE 20 HA -0.17 0.18 0.68 -0.75 4.18 4.11 1sggA8 ILE 20 HB -0.34 -0.02 0.06 -0.04 1.89 1.55 1sggA8 ILE 20 HG12 -0.79 -0.01 0.04 -0.04 1.49 0.68 1sggA8 ILE 20 HG13 -0.62 0.12 -0.21 -0.04 1.21 0.45 1sggA8 ILE 20 HG23 -0.25 -0.02 -0.17 -0.04 0.93 0.46 1sggA8 ILE 20 HD13 -0.90 -0.03 -0.07 -0.04 0.88 -0.16 1sggA8 LYS 21 H -0.20 0.19 -0.66 -0.55 8.42 7.20 1sggA8 LYS 21 HA -0.13 -0.02 0.27 -0.75 4.32 3.69 1sggA8 LYS 21 HB2 -0.09 0.02 -0.64 -0.04 1.87 1.11 1sggA8 LYS 21 HB3 -0.00 -0.01 0.20 -0.04 1.79 1.94 1sggA8 LYS 21 HG2 -0.05 0.03 -0.01 -0.04 1.46 1.38 1sggA8 LYS 21 HG3 -0.03 -0.00 -0.05 -0.04 1.46 1.34 1sggA8 LYS 21 HD2 0.03 -0.00 -0.03 -0.04 1.69 1.65 1sggA8 LYS 21 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 1sggA8 LYS 21 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.92 1sggA8 LYS 21 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1sggA8 MET 22 H -0.27 0.03 0.00 -0.55 8.47 7.68 1sggA8 MET 22 HA -0.83 0.27 0.87 -0.75 4.52 4.08 1sggA8 MET 22 HB2 -0.60 0.29 -0.06 -0.04 2.15 1.74 1sggA8 MET 22 HB3 -0.49 -0.21 -0.12 -0.04 2.03 1.17 1sggA8 MET 22 HG2 -1.24 -0.07 -0.08 -0.04 2.63 1.20 1sggA8 MET 22 HG3 -3.04 -0.02 -0.04 -0.04 2.56 -0.58 1sggA8 MET 22 HE3 -1.02 -0.07 0.07 -0.04 2.10 1.04 1sggA8 SER 23 H -0.16 0.15 0.04 -0.55 8.46 7.94 1sggA8 SER 23 HA -0.03 0.04 0.42 -0.75 4.49 4.17 1sggA8 SER 23 HB2 -0.01 -0.02 -0.22 -0.04 3.95 3.66 1sggA8 SER 23 HB3 0.06 0.23 0.19 -0.04 3.93 4.36 1sggA8 GLN 24 H 0.22 0.97 0.17 -0.55 8.47 9.29 1sggA8 GLN 24 HA 0.01 0.10 0.60 -0.75 4.36 4.31 1sggA8 GLN 24 HB2 0.03 0.08 0.14 -0.04 2.15 2.36 1sggA8 GLN 24 HB3 -0.08 0.02 0.20 -0.04 2.02 2.12 1sggA8 GLN 24 HG2 0.05 -0.10 -0.06 -0.04 2.40 2.25 1sggA8 GLN 24 HG3 0.06 0.05 0.07 -0.04 2.39 2.53 1sggA8 GLN 24 HE21 -0.00 0.02 0.04 -0.04 6.97 6.99 1sggA8 GLN 24 HE22 -0.01 0.00 0.02 -0.04 7.69 7.67 1sggA8 TYR 25 H 0.16 0.07 -0.85 -0.55 8.29 7.12 1sggA8 TYR 25 HA 0.01 0.29 0.79 -0.75 4.56 4.90 1sggA8 TYR 25 HB2 -0.36 -0.07 -0.15 -0.04 3.06 2.45 1sggA8 TYR 25 HB3 -0.53 0.01 -0.02 -0.04 2.98 2.40 1sggA8 TYR 25 HD2 -0.18 -0.13 -0.37 -0.04 7.15 6.43 1sggA8 TYR 25 HE2 -0.04 0.05 -0.05 -0.04 6.85 6.77 1sggA8 LYS 26 H 0.03 0.15 -0.04 -0.55 8.42 8.01 1sggA8 LYS 26 HA 0.02 0.08 0.31 -0.75 4.32 3.98 1sggA8 LYS 26 HB2 0.01 0.10 0.22 -0.04 1.87 2.15 1sggA8 LYS 26 HB3 0.01 0.06 0.10 -0.04 1.79 1.93 1sggA8 LYS 26 HG2 -0.02 0.08 0.08 -0.04 1.46 1.56 1sggA8 LYS 26 HG3 -0.01 -0.05 0.06 -0.04 1.46 1.41 1sggA8 LYS 26 HD2 -0.10 -0.04 -0.06 -0.04 1.69 1.45 1sggA8 LYS 26 HD3 -0.04 0.01 0.07 -0.04 1.68 1.68 1sggA8 LYS 26 HE2 -0.06 0.05 0.10 -0.04 2.99 3.03 1sggA8 LYS 26 HE3 -0.15 -0.02 -0.01 -0.04 2.99 2.76 1sggA8 GLU 27 H 0.02 0.18 -0.01 -0.55 8.60 8.24 1sggA8 GLU 27 HA 0.03 0.06 0.30 -0.75 4.29 3.92 1sggA8 GLU 27 HB2 0.01 -0.03 0.04 -0.04 2.09 2.07 1sggA8 GLU 27 HB3 0.01 0.09 -0.04 -0.04 1.99 2.01 1sggA8 GLU 27 HG2 0.01 0.05 0.03 -0.04 2.34 2.38 1sggA8 GLU 27 HG3 0.01 -0.07 0.03 -0.04 2.34 2.27 1sggA8 SER 28 H 0.06 -0.10 -1.11 -0.55 8.46 6.76 1sggA8 SER 28 HA 0.03 0.15 0.48 -0.75 4.49 4.40 1sggA8 SER 28 HB2 -0.02 -0.11 -0.10 -0.04 3.95 3.69 1sggA8 SER 28 HB3 0.17 -0.04 0.04 -0.04 3.93 4.06 1sggA8 PHE 29 H 0.39 0.98 0.17 -0.55 8.34 9.33 1sggA8 PHE 29 HA 0.35 -0.01 0.45 -0.75 4.62 4.65 1sggA8 PHE 29 HB2 0.14 0.29 0.22 -0.04 3.15 3.76 1sggA8 PHE 29 HB3 0.29 0.07 0.05 -0.04 3.06 3.43 1sggA8 PHE 29 HD2 0.23 0.00 0.02 -0.04 7.28 7.49 1sggA8 PHE 29 HE2 0.05 0.02 -0.02 -0.04 7.38 7.40 1sggA8 PHE 29 HZ -0.07 0.01 -0.03 -0.04 7.32 7.19 1sggA8 ALA 30 H 0.16 0.43 -0.55 -0.55 8.40 7.90 1sggA8 ALA 30 HA 0.06 -0.05 0.23 -0.75 4.34 3.82 1sggA8 ALA 30 HB3 0.05 0.06 -0.04 -0.04 1.41 1.43 1sggA8 SER 31 H -0.01 0.41 -0.43 -0.55 8.46 7.89 1sggA8 SER 31 HA -0.07 0.08 0.53 -0.75 4.49 4.28 1sggA8 SER 31 HB2 -0.05 0.21 0.23 -0.04 3.95 4.30 1sggA8 SER 31 HB3 -0.06 -0.03 0.03 -0.04 3.93 3.82 1sggA8 ALA 32 H -0.24 0.24 -0.09 -0.55 8.40 7.75 1sggA8 ALA 32 HA -0.31 0.10 0.42 -0.75 4.34 3.80 1sggA8 ALA 32 HB3 -0.80 -0.00 0.04 -0.04 1.41 0.60 1sggA8 GLY 33 H -0.41 0.12 -0.52 -0.55 8.43 7.07 1sggA8 GLY 33 HA2 -0.17 0.05 0.19 -0.51 4.01 3.57 1sggA8 GLY 33 HA3 -0.29 0.22 0.85 -0.51 4.01 4.29 1sggA8 PHE 34 H -0.32 0.56 0.12 -0.55 8.34 8.15 1sggA8 PHE 34 HA 0.09 -0.02 0.71 -0.75 4.62 4.65 1sggA8 PHE 34 HB2 0.23 0.05 0.20 -0.04 3.15 3.59 1sggA8 PHE 34 HB3 0.48 -0.05 0.14 -0.04 3.06 3.60 1sggA8 PHE 34 HD2 -0.64 -0.05 -0.17 -0.04 7.28 6.38 1sggA8 PHE 34 HE2 -0.30 0.05 -0.21 -0.04 7.38 6.88 1sggA8 PHE 34 HZ -0.15 -0.05 -0.10 -0.04 7.32 6.99 1sggA8 THR 35 H 0.10 0.22 -0.37 -0.55 8.28 7.68 1sggA8 THR 35 HA 0.09 0.10 0.74 -0.75 4.39 4.57 1sggA8 THR 35 HB 0.02 0.01 0.02 -0.04 4.32 4.33 1sggA8 THR 35 HG23 0.03 -0.00 -0.09 -0.04 1.22 1.12 1sggA8 THR 36 H 0.03 0.08 0.09 -0.55 8.28 7.93 1sggA8 THR 36 HA -0.08 0.13 0.52 -0.75 4.39 4.21 1sggA8 THR 36 HB 0.05 0.04 0.10 -0.04 4.32 4.46 1sggA8 THR 36 HG23 0.02 0.03 0.02 -0.04 1.22 1.24 1sggA8 PHE 37 H 0.12 0.21 0.05 -0.55 8.34 8.17 1sggA8 PHE 37 HA -0.03 0.09 0.58 -0.75 4.62 4.51 1sggA8 PHE 37 HB2 0.02 0.01 0.16 -0.04 3.15 3.30 1sggA8 PHE 37 HB3 -0.01 0.08 0.09 -0.04 3.06 3.18 1sggA8 PHE 37 HD2 -0.08 0.04 -0.10 -0.04 7.28 7.11 1sggA8 PHE 37 HE2 -0.20 0.07 -0.27 -0.04 7.38 6.94 1sggA8 PHE 37 HZ 0.38 -0.06 -0.21 -0.04 7.32 7.39 1sggA8 ASP 38 H 0.11 0.16 -0.15 -0.55 8.40 7.97 1sggA8 ASP 38 HA 0.07 0.17 0.36 -0.75 4.63 4.48 1sggA8 ASP 38 HB2 0.08 -0.12 -0.67 -0.04 2.71 1.97 1sggA8 ASP 38 HB3 0.06 -0.03 0.01 -0.04 2.70 2.70 1sggA8 ILE 39 H 0.09 0.14 0.02 -0.55 8.25 7.95 1sggA8 ILE 39 HA 0.10 0.12 0.30 -0.75 4.18 3.95 1sggA8 ILE 39 HB 0.16 -0.05 0.27 -0.04 1.89 2.22 1sggA8 ILE 39 HG12 0.04 0.06 0.08 -0.04 1.49 1.62 1sggA8 ILE 39 HG13 0.06 -0.05 0.07 -0.04 1.21 1.25 1sggA8 ILE 39 HG23 0.17 -0.02 -0.14 -0.04 0.93 0.89 1sggA8 ILE 39 HD13 0.04 -0.02 0.08 -0.04 0.88 0.94 1sggA8 VAL 40 H 0.26 0.09 -0.11 -0.55 8.24 7.93 1sggA8 VAL 40 HA -0.17 0.04 0.29 -0.75 4.13 3.53 1sggA8 VAL 40 HB 0.45 -0.07 0.10 -0.04 2.12 2.57 1sggA8 VAL 40 HG13 0.03 -0.00 -0.16 -0.04 0.97 0.80 1sggA8 VAL 40 HG23 0.34 0.00 0.02 -0.04 0.95 1.28 1sggA8 SER 41 H 0.06 0.17 -0.96 -0.55 8.46 7.18 1sggA8 SER 41 HA -0.06 0.17 0.64 -0.75 4.49 4.49 1sggA8 SER 41 HB2 0.02 0.21 0.12 -0.04 3.95 4.27 1sggA8 SER 41 HB3 -0.03 -0.11 0.12 -0.04 3.93 3.87 1sggA8 GLN 42 H 0.01 0.17 -0.61 -0.55 8.47 7.49 1sggA8 GLN 42 HA 0.02 0.05 0.43 -0.75 4.36 4.10 1sggA8 GLN 42 HB2 0.05 0.11 -0.27 -0.04 2.15 2.00 1sggA8 GLN 42 HB3 0.04 -0.10 0.17 -0.04 2.02 2.09 1sggA8 GLN 42 HG2 0.02 0.11 0.36 -0.04 2.40 2.84 1sggA8 GLN 42 HG3 0.03 -0.03 -0.08 -0.04 2.39 2.27 1sggA8 GLN 42 HE21 0.02 0.00 0.09 -0.04 6.97 7.04 1sggA8 GLN 42 HE22 0.02 -0.05 0.04 -0.04 7.69 7.66 1sggA8 MET 43 H -0.01 0.17 0.14 -0.55 8.47 8.22 1sggA8 MET 43 HA 0.04 0.18 0.91 -0.75 4.52 4.89 1sggA8 MET 43 HB2 -0.03 -0.15 0.13 -0.04 2.15 2.06 1sggA8 MET 43 HB3 0.05 0.09 -0.07 -0.04 2.03 2.06 1sggA8 MET 43 HG2 -0.15 0.17 0.16 -0.04 2.63 2.76 1sggA8 MET 43 HG3 -0.10 0.02 -0.11 -0.04 2.56 2.32 1sggA8 MET 43 HE3 -0.15 0.01 -0.10 -0.04 2.10 1.82 1sggA8 THR 44 H 0.02 -0.01 0.15 -0.55 8.28 7.89 1sggA8 THR 44 HA 0.02 0.34 0.85 -0.75 4.39 4.85 1sggA8 THR 44 HB 0.02 -0.06 0.21 -0.04 4.32 4.45 1sggA8 THR 44 HG23 0.02 0.11 -0.33 -0.04 1.22 0.97 1sggA8 VAL 45 H 0.03 0.23 0.16 -0.55 8.24 8.10 1sggA8 VAL 45 HA 0.04 0.16 0.43 -0.75 4.13 4.01 1sggA8 VAL 45 HB 0.03 0.05 0.11 -0.04 2.12 2.27 1sggA8 VAL 45 HG13 0.02 -0.03 0.01 -0.04 0.97 0.93 1sggA8 VAL 45 HG23 0.04 0.00 -0.02 -0.04 0.95 0.93 1sggA8 GLU 46 H 0.03 0.03 -0.26 -0.55 8.60 7.86 1sggA8 GLU 46 HA 0.03 0.13 0.37 -0.75 4.29 4.06 1sggA8 GLU 46 HB2 0.03 -0.04 0.12 -0.04 2.09 2.15 1sggA8 GLU 46 HB3 0.03 0.05 0.03 -0.04 1.99 2.06 1sggA8 GLU 46 HG2 0.02 0.06 -0.02 -0.04 2.34 2.36 1sggA8 GLU 46 HG3 0.02 0.03 0.03 -0.04 2.34 2.38 1sggA8 ASP 47 H 0.04 0.05 -0.08 -0.55 8.40 7.86 1sggA8 ASP 47 HA 0.06 0.09 0.35 -0.75 4.63 4.39 1sggA8 ASP 47 HB2 0.07 -0.08 0.14 -0.04 2.71 2.80 1sggA8 ASP 47 HB3 0.24 0.05 -0.05 -0.04 2.70 2.90 1sggA8 ILE 48 H 0.04 0.23 -0.49 -0.55 8.25 7.48 1sggA8 ILE 48 HA 0.09 -0.01 0.33 -0.75 4.18 3.84 1sggA8 ILE 48 HB 0.07 0.23 0.13 -0.04 1.89 2.28 1sggA8 ILE 48 HG12 0.16 -0.06 -0.00 -0.04 1.49 1.55 1sggA8 ILE 48 HG13 0.03 0.19 0.08 -0.04 1.21 1.48 1sggA8 ILE 48 HG23 0.17 0.02 -0.00 -0.04 0.93 1.08 1sggA8 ILE 48 HD13 0.08 -0.03 -0.08 -0.04 0.88 0.80 1sggA8 LEU 49 H 0.05 0.49 -0.26 -0.55 8.37 8.10 1sggA8 LEU 49 HA 0.05 -0.03 0.23 -0.75 4.35 3.85 1sggA8 LEU 49 HB2 0.04 0.11 0.16 -0.04 1.64 1.91 1sggA8 LEU 49 HB3 0.03 0.03 -0.03 -0.04 1.64 1.62 1sggA8 LEU 49 HG 0.03 -0.05 0.02 -0.04 1.64 1.60 1sggA8 LEU 49 HD13 0.04 0.02 -0.04 -0.04 0.93 0.90 1sggA8 LEU 49 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1sggA8 ARG 50 H 0.03 0.36 -0.52 -0.55 8.46 7.79 1sggA8 ARG 50 HA 0.00 0.09 0.55 -0.75 4.34 4.22 1sggA8 ARG 50 HB2 0.02 -0.02 0.13 -0.04 1.90 1.99 1sggA8 ARG 50 HB3 -0.00 0.01 0.10 -0.04 1.80 1.87 1sggA8 ARG 50 HG2 -0.02 0.02 0.01 -0.04 1.67 1.64 1sggA8 ARG 50 HG3 -0.00 -0.02 -0.00 -0.04 1.67 1.60 1sggA8 ARG 50 HD2 -0.04 -0.00 -0.01 -0.04 3.22 3.13 1sggA8 ARG 50 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.13 1sggA8 VAL 51 H 0.03 0.48 0.07 -0.55 8.24 8.26 1sggA8 VAL 51 HA -0.02 0.05 0.33 -0.75 4.13 3.74 1sggA8 VAL 51 HB 0.10 0.05 0.05 -0.04 2.12 2.28 1sggA8 VAL 51 HG13 0.22 -0.01 -0.33 -0.04 0.97 0.81 1sggA8 VAL 51 HG23 -0.06 -0.02 -0.01 -0.04 0.95 0.82 1sggA8 GLY 52 H 0.02 0.10 -0.84 -0.55 8.43 7.16 1sggA8 GLY 52 HA2 -0.01 0.06 0.22 -0.51 4.01 3.76 1sggA8 GLY 52 HA3 -0.04 0.20 0.90 -0.51 4.01 4.55 1sggA8 VAL 53 H 0.05 0.36 0.02 -0.55 8.24 8.12 1sggA8 VAL 53 HA -0.01 0.12 0.57 -0.75 4.13 4.05 1sggA8 VAL 53 HB 0.16 0.12 -0.04 -0.04 2.12 2.32 1sggA8 VAL 53 HG13 0.31 -0.02 -0.06 -0.04 0.97 1.16 1sggA8 VAL 53 HG23 0.27 0.01 -0.09 -0.04 0.95 1.10 1sggA8 THR 54 H 0.01 0.31 -0.69 -0.55 8.28 7.36 1sggA8 THR 54 HA 0.04 0.03 0.28 -0.75 4.39 3.99 1sggA8 THR 54 HB 0.02 -0.02 -0.02 -0.04 4.32 4.26 1sggA8 THR 54 HG23 0.01 0.02 0.02 -0.04 1.22 1.22 1sggA8 LEU 55 H 0.07 0.04 -0.50 -0.55 8.37 7.43 1sggA8 LEU 55 HA 0.03 -0.02 0.38 -0.75 4.35 3.99 1sggA8 LEU 55 HB2 0.14 -0.00 0.08 -0.04 1.64 1.82 1sggA8 LEU 55 HB3 0.15 -0.03 0.02 -0.04 1.64 1.74 1sggA8 LEU 55 HG 0.01 -0.01 0.08 -0.04 1.64 1.68 1sggA8 LEU 55 HD13 0.06 0.01 0.04 -0.04 0.93 1.00 1sggA8 LEU 55 HD23 -0.10 0.02 0.04 -0.04 0.89 0.81 1sggA8 ALA 56 H 0.02 0.08 0.24 -0.55 8.40 8.19 1sggA8 ALA 56 HA 0.04 0.08 0.44 -0.75 4.34 4.15 1sggA8 ALA 56 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 1sggA8 GLY 57 H 0.03 0.16 0.15 -0.55 8.43 8.22 1sggA8 GLY 57 HA2 0.03 0.03 0.43 -0.51 4.01 3.98 1sggA8 GLY 57 HA3 0.02 0.18 0.46 -0.51 4.01 4.16 1sggA8 HIS 58 H 0.10 0.87 -0.02 -0.55 8.41 8.81 1sggA8 HIS 58 HA -0.07 0.07 0.40 -0.75 4.63 4.28 1sggA8 HIS 58 HB2 0.07 0.10 0.05 -0.04 3.26 3.44 1sggA8 HIS 58 HB3 0.18 -0.00 -0.05 -0.04 3.20 3.28 1sggA8 HIS 58 HD2 -0.09 -0.07 0.07 -0.04 6.97 6.83 1sggA8 HIS 58 HE1 0.03 -0.03 0.05 -0.04 7.75 7.75 1sggA8 GLN 59 H 0.14 0.32 -0.46 -0.55 8.47 7.93 1sggA8 GLN 59 HA 0.14 0.05 0.41 -0.75 4.36 4.21 1sggA8 GLN 59 HB2 0.09 -0.06 -0.02 -0.04 2.15 2.11 1sggA8 GLN 59 HB3 0.11 0.48 0.05 -0.04 2.02 2.62 1sggA8 GLN 59 HG2 0.07 -0.21 -0.02 -0.04 2.40 2.20 1sggA8 GLN 59 HG3 0.06 -0.01 -0.12 -0.04 2.39 2.28 1sggA8 GLN 59 HE21 0.03 0.03 -0.02 -0.04 6.97 6.97 1sggA8 GLN 59 HE22 0.04 -0.05 -0.04 -0.04 7.69 7.59 1sggA8 LYS 60 H 0.06 0.08 -0.24 -0.55 8.42 7.76 1sggA8 LYS 60 HA 0.03 0.04 0.48 -0.75 4.32 4.12 1sggA8 LYS 60 HB2 0.03 -0.08 0.18 -0.04 1.87 1.96 1sggA8 LYS 60 HB3 0.02 0.06 0.00 -0.04 1.79 1.83 1sggA8 LYS 60 HG2 0.02 0.01 0.07 -0.04 1.46 1.53 1sggA8 LYS 60 HG3 0.03 -0.03 0.01 -0.04 1.46 1.43 1sggA8 LYS 60 HD2 0.02 0.00 0.03 -0.04 1.69 1.71 1sggA8 LYS 60 HD3 0.02 -0.01 0.06 -0.04 1.68 1.70 1sggA8 LYS 60 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 1sggA8 LYS 60 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1sggA8 LYS 61 H 0.02 0.51 -0.30 -0.55 8.42 8.10 1sggA8 LYS 61 HA -0.02 0.02 0.41 -0.75 4.32 3.98 1sggA8 LYS 61 HB2 0.01 0.10 0.10 -0.04 1.87 2.04 1sggA8 LYS 61 HB3 -0.14 0.07 0.17 -0.04 1.79 1.85 1sggA8 LYS 61 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.36 1sggA8 LYS 61 HG3 -0.07 0.12 0.03 -0.04 1.46 1.50 1sggA8 LYS 61 HD2 -0.19 0.01 -0.24 -0.04 1.69 1.22 1sggA8 LYS 61 HD3 -0.07 -0.11 -0.03 -0.04 1.68 1.42 1sggA8 LYS 61 HE2 -0.10 -0.06 -0.03 -0.04 2.99 2.76 1sggA8 LYS 61 HE3 -0.05 -0.03 -0.01 -0.04 2.99 2.86 1sggA8 ILE 62 H -0.09 0.47 -0.07 -0.55 8.25 8.00 1sggA8 ILE 62 HA -0.11 0.00 0.37 -0.75 4.18 3.68 1sggA8 ILE 62 HB 0.04 0.12 0.06 -0.04 1.89 2.07 1sggA8 ILE 62 HG12 -0.55 -0.04 0.01 -0.04 1.49 0.86 1sggA8 ILE 62 HG13 -0.34 0.19 0.13 -0.04 1.21 1.15 1sggA8 ILE 62 HG23 0.04 -0.04 -0.01 -0.04 0.93 0.89 1sggA8 ILE 62 HD13 -0.41 -0.02 -0.01 -0.04 0.88 0.40 1sggA8 LEU 63 H 0.02 0.21 -0.77 -0.55 8.37 7.29 1sggA8 LEU 63 HA 0.05 -0.00 0.27 -0.75 4.35 3.91 1sggA8 LEU 63 HB2 0.03 0.09 0.18 -0.04 1.64 1.90 1sggA8 LEU 63 HB3 0.03 0.03 0.04 -0.04 1.64 1.69 1sggA8 LEU 63 HG 0.04 -0.01 -0.08 -0.04 1.64 1.55 1sggA8 LEU 63 HD13 0.03 -0.01 0.03 -0.04 0.93 0.93 1sggA8 LEU 63 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 1sggA8 ASN 64 H 0.02 0.41 -0.13 -0.55 8.53 8.29 1sggA8 ASN 64 HA 0.02 0.06 0.49 -0.75 4.76 4.58 1sggA8 ASN 64 HB2 0.01 0.05 0.15 -0.04 2.88 3.06 1sggA8 ASN 64 HB3 0.02 0.04 -0.01 -0.04 2.79 2.79 1sggA8 ASN 64 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 1sggA8 ASN 64 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 1sggA8 SER 65 H 0.05 0.30 -0.29 -0.55 8.46 7.97 1sggA8 SER 65 HA 0.12 0.05 0.43 -0.75 4.49 4.34 1sggA8 SER 65 HB2 0.02 0.13 0.15 -0.04 3.95 4.21 1sggA8 SER 65 HB3 0.32 -0.02 -0.01 -0.04 3.93 4.18 1sggA8 ILE 66 H 0.20 0.87 -0.04 -0.55 8.25 8.73 1sggA8 ILE 66 HA 0.17 -0.05 0.30 -0.75 4.18 3.85 1sggA8 ILE 66 HB 0.08 0.19 0.09 -0.04 1.89 2.20 1sggA8 ILE 66 HG12 0.22 -0.05 0.05 -0.04 1.49 1.68 1sggA8 ILE 66 HG13 0.33 -0.02 0.11 -0.04 1.21 1.58 1sggA8 ILE 66 HG23 -0.00 -0.04 0.16 -0.04 0.93 1.01 1sggA8 ILE 66 HD13 0.07 -0.06 -0.24 -0.04 0.88 0.61 1sggA8 GLN 67 H 0.04 0.27 -0.92 -0.55 8.47 7.31 1sggA8 GLN 67 HA -0.03 0.02 0.45 -0.75 4.36 4.05 1sggA8 GLN 67 HB2 0.01 0.26 0.10 -0.04 2.15 2.48 1sggA8 GLN 67 HB3 -0.01 -0.03 -0.04 -0.04 2.02 1.90 1sggA8 GLN 67 HG2 -0.00 -0.04 0.03 -0.04 2.40 2.34 1sggA8 GLN 67 HG3 0.01 0.04 -0.01 -0.04 2.39 2.38 1sggA8 GLN 67 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 1sggA8 GLN 67 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.62 1sggA8 VAL 68 H -0.07 0.80 -0.17 -0.55 8.24 8.25 1sggA8 VAL 68 HA -0.20 0.01 0.35 -0.75 4.13 3.54 1sggA8 VAL 68 HB -0.77 -0.08 0.07 -0.04 2.12 1.30 1sggA8 VAL 68 HG13 0.00 -0.03 0.15 -0.04 0.97 1.04 1sggA8 VAL 68 HG23 -0.48 -0.08 -0.10 -0.04 0.95 0.25 1sggA8 MET 69 H -0.23 0.28 -0.67 -0.55 8.47 7.30 1sggA8 MET 69 HA -0.06 0.10 0.60 -0.75 4.52 4.41 1sggA8 MET 69 HB2 -0.23 0.18 0.10 -0.04 2.15 2.16 1sggA8 MET 69 HB3 -0.08 0.05 -0.05 -0.04 2.03 1.91 1sggA8 MET 69 HG2 0.05 -0.10 -0.12 -0.04 2.63 2.42 1sggA8 MET 69 HG3 -0.24 0.03 -0.07 -0.04 2.56 2.24 1sggA8 MET 69 HE3 -1.14 -0.01 -0.15 -0.04 2.10 0.76 1sggA8 ARG 70 H -0.07 0.24 0.09 -0.55 8.46 8.17 1sggA8 ARG 70 HA -0.01 0.02 0.36 -0.75 4.34 3.96 1sggA8 ARG 70 HB2 -0.02 0.07 0.16 -0.04 1.90 2.07 1sggA8 ARG 70 HB3 -0.02 0.03 0.03 -0.04 1.80 1.81 1sggA8 ARG 70 HG2 -0.00 -0.03 0.13 -0.04 1.67 1.72 1sggA8 ARG 70 HG3 -0.00 0.07 0.07 -0.04 1.67 1.76 1sggA8 ARG 70 HD2 -0.00 0.02 -0.13 -0.04 3.22 3.06 1sggA8 ARG 70 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.15 1sggA8 ALA 71 H -0.03 0.32 -0.76 -0.55 8.40 7.38 1sggA8 ALA 71 HA 0.00 0.00 0.32 -0.75 4.34 3.91 1sggA8 ALA 71 HB3 0.03 0.04 0.02 -0.04 1.41 1.45 1sggA8 GLN 72 H 0.04 0.27 -0.12 -0.55 8.47 8.12 1sggA8 GLN 72 HA -0.01 0.09 0.59 -0.75 4.36 4.28 1sggA8 GLN 72 HB2 -0.06 -0.04 0.06 -0.04 2.15 2.08 1sggA8 GLN 72 HB3 -0.01 -0.05 0.06 -0.04 2.02 1.99 1sggA8 GLN 72 HG2 0.10 0.11 0.17 -0.04 2.40 2.74 1sggA8 GLN 72 HG3 -0.02 0.09 -0.09 -0.04 2.39 2.33 1sggA8 GLN 72 HE21 -0.09 0.04 -0.13 -0.04 6.97 6.76 1sggA8 GLN 72 HE22 -0.18 -0.05 -0.04 -0.04 7.69 7.39 1sggA8 MET 73 H -0.00 0.41 -0.26 -0.55 8.47 8.07 1sggA8 MET 73 HA -0.01 0.04 0.28 -0.75 4.52 4.07 1sggA8 MET 73 HB2 -0.01 0.06 -0.03 -0.04 2.15 2.13 1sggA8 MET 73 HB3 -0.00 -0.02 0.03 -0.04 2.03 2.00 1sggA8 MET 73 HG2 0.01 -0.03 -0.03 -0.04 2.63 2.53 1sggA8 MET 73 HG3 -0.01 -0.02 -0.09 -0.04 2.56 2.39 1sggA8 MET 73 HE3 -0.05 0.00 0.01 -0.04 2.10 2.02