============================================================================= 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. PHE 3 1.000 -8.696 -11.896 -6.207 -99.200 -91.000 TRP 13 1.040 -6.101 -5.172 14.262 -99.200 -91.000 TRP6 13 1.020 -8.115 -5.950 15.182 -99.200 -91.000 PHE 20 1.000 1.602 -7.986 0.108 -99.200 -91.000 HIS 36 0.900 -8.780 5.418 0.329 -99.200 -91.000 TYR 41 0.840 -2.777 1.909 -4.264 -99.200 -91.000 HIS 47 0.900 12.360 9.701 -4.424 -99.200 -91.000 TYR 57 0.840 -4.868 5.445 4.632 -99.200 -91.000 HIS 67 0.900 12.891 11.906 0.332 -99.200 -91.000 TRP 69 1.040 4.508 17.486 4.497 -99.200 -91.000 TRP6 69 1.020 3.901 17.131 6.745 -99.200 -91.000 PHE 71 1.000 0.676 7.095 -3.680 -99.200 -91.000 HIS 77 0.900 0.396 11.823 -10.184 -99.200 -91.000 TYR 89 0.840 -0.992 -6.459 -5.796 -99.200 -91.000 TYR 99 0.840 -7.646 -16.010 0.411 -99.200 -91.000 HIS 111 0.900 11.496 -5.208 -6.716 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjgA11 MET 1 HA -0.20 -0.04 0.20 -0.75 4.52 3.73 1sjgA11 MET 1 HB2 -0.47 -0.04 0.00 -0.04 2.15 1.60 1sjgA11 MET 1 HB3 -0.66 0.01 -0.15 -0.04 2.03 1.18 1sjgA11 MET 1 HG2 -0.11 0.00 -0.02 -0.04 2.63 2.46 1sjgA11 MET 1 HG3 -0.14 0.05 0.01 -0.04 2.56 2.44 1sjgA11 MET 1 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.06 1sjgA11 SER 2 H -0.19 0.12 0.07 -0.55 8.46 7.91 1sjgA11 SER 2 HA -0.06 0.12 0.64 -0.75 4.49 4.44 1sjgA11 SER 2 HB2 -0.03 0.02 0.02 -0.04 3.95 3.92 1sjgA11 SER 2 HB3 -0.05 0.03 0.08 -0.04 3.93 3.95 1sjgA11 PHE 3 H 0.13 0.25 0.18 -0.55 8.34 8.34 1sjgA11 PHE 3 HA 0.06 0.26 0.57 -0.75 4.62 4.75 1sjgA11 PHE 3 HB2 0.00 -0.02 0.04 -0.04 3.15 3.12 1sjgA11 PHE 3 HB3 0.14 -0.09 -0.28 -0.04 3.06 2.79 1sjgA11 PHE 3 HD2 0.03 -0.03 -0.21 -0.04 7.28 7.03 1sjgA11 PHE 3 HE2 0.02 0.01 -0.19 -0.04 7.38 7.18 1sjgA11 PHE 3 HZ 0.01 -0.02 -0.11 -0.04 7.32 7.17 1sjgA11 GLU 4 H 0.16 0.80 0.39 -0.55 8.60 9.41 1sjgA11 GLU 4 HA 0.17 0.18 0.99 -0.75 4.29 4.87 1sjgA11 GLU 4 HB2 0.03 0.00 -0.02 -0.04 2.09 2.07 1sjgA11 GLU 4 HB3 0.02 -0.01 0.10 -0.04 1.99 2.06 1sjgA11 GLU 4 HG2 -0.01 -0.04 0.00 -0.04 2.34 2.26 1sjgA11 GLU 4 HG3 -0.05 0.16 -0.13 -0.04 2.34 2.28 1sjgA11 LYS 5 H -0.17 0.16 0.17 -0.55 8.42 8.02 1sjgA11 LYS 5 HA -0.44 0.23 0.89 -0.75 4.32 4.25 1sjgA11 LYS 5 HB2 -1.72 -0.03 -0.01 -0.04 1.87 0.07 1sjgA11 LYS 5 HB3 -0.45 -0.01 0.10 -0.04 1.79 1.39 1sjgA11 LYS 5 HG2 -0.33 0.03 -0.19 -0.04 1.46 0.93 1sjgA11 LYS 5 HG3 -0.58 0.07 -0.08 -0.04 1.46 0.82 1sjgA11 LYS 5 HD2 -0.23 -0.08 -0.00 -0.04 1.69 1.34 1sjgA11 LYS 5 HD3 -0.49 -0.02 -0.07 -0.04 1.68 1.07 1sjgA11 LYS 5 HE2 -0.23 0.00 -0.05 -0.04 2.99 2.67 1sjgA11 LYS 5 HE3 -0.17 0.03 -0.13 -0.04 2.99 2.68 1sjgA11 ILE 6 H -0.27 0.43 0.43 -0.55 8.25 8.30 1sjgA11 ILE 6 HA -0.19 0.21 1.00 -0.75 4.18 4.44 1sjgA11 ILE 6 HB -0.40 0.00 -0.07 -0.04 1.89 1.39 1sjgA11 ILE 6 HG12 -1.41 -0.03 -0.09 -0.04 1.49 -0.08 1sjgA11 ILE 6 HG13 -0.38 -0.00 -0.24 -0.04 1.21 0.54 1sjgA11 ILE 6 HG23 -0.61 0.01 0.02 -0.04 0.93 0.32 1sjgA11 ILE 6 HD13 -0.05 -0.00 0.06 -0.04 0.88 0.84 1sjgA11 CYS 7 H -0.23 0.18 0.28 -0.55 8.50 8.18 1sjgA11 CYS 7 HA -0.12 0.24 0.91 -0.75 4.58 4.86 1sjgA11 CYS 7 HB2 -0.09 -0.10 0.16 -0.04 2.97 2.90 1sjgA11 CYS 7 HB3 -0.12 0.09 -0.14 -0.04 2.97 2.76 1sjgA11 SER 8 H -0.10 0.22 0.23 -0.55 8.46 8.26 1sjgA11 SER 8 HA -0.12 0.23 1.17 -0.75 4.49 5.01 1sjgA11 SER 8 HB2 -0.11 -0.11 0.08 -0.04 3.95 3.77 1sjgA11 SER 8 HB3 -0.12 0.16 0.22 -0.04 3.93 4.15 1sjgA11 LEU 9 H -0.16 0.55 0.11 -0.55 8.37 8.32 1sjgA11 LEU 9 HA -0.23 0.30 0.61 -0.75 4.35 4.28 1sjgA11 LEU 9 HB2 -0.14 -0.00 0.00 -0.04 1.64 1.45 1sjgA11 LEU 9 HB3 -0.23 -0.03 0.11 -0.04 1.64 1.45 1sjgA11 LEU 9 HG -0.15 0.06 0.05 -0.04 1.64 1.55 1sjgA11 LEU 9 HD13 -0.09 0.01 -0.02 -0.04 0.93 0.79 1sjgA11 LEU 9 HD23 -0.37 -0.02 -0.08 -0.04 0.89 0.38 1sjgA11 ASP 10 H -0.27 0.13 -0.04 -0.55 8.40 7.67 1sjgA11 ASP 10 HA -0.79 0.11 0.41 -0.75 4.63 3.60 1sjgA11 ASP 10 HB2 -0.19 -0.04 0.09 -0.04 2.71 2.53 1sjgA11 ASP 10 HB3 -0.14 -0.02 0.03 -0.04 2.70 2.53 1sjgA11 ASP 11 H -0.23 0.04 -0.80 -0.55 8.40 6.86 1sjgA11 ASP 11 HA 0.05 0.14 0.66 -0.75 4.63 4.73 1sjgA11 ASP 11 HB2 -0.04 -0.08 0.05 -0.04 2.71 2.59 1sjgA11 ASP 11 HB3 -0.06 0.08 0.20 -0.04 2.70 2.88 1sjgA11 ILE 12 H -0.15 0.50 0.11 -0.55 8.25 8.16 1sjgA11 ILE 12 HA 0.13 0.14 1.02 -0.75 4.18 4.72 1sjgA11 ILE 12 HB 0.05 0.14 -0.18 -0.04 1.89 1.86 1sjgA11 ILE 12 HG12 -0.06 0.01 0.00 -0.04 1.49 1.40 1sjgA11 ILE 12 HG13 -0.06 -0.03 0.01 -0.04 1.21 1.09 1sjgA11 ILE 12 HG23 0.04 -0.01 -0.19 -0.04 0.93 0.72 1sjgA11 ILE 12 HD13 0.00 -0.01 -0.21 -0.04 0.88 0.62 1sjgA11 TRP 13 H 0.40 0.12 0.05 -0.55 7.97 7.99 1sjgA11 TRP 13 HA 0.02 0.20 0.57 -0.75 4.62 4.65 1sjgA11 TRP 13 HB2 0.02 0.00 0.01 -0.04 3.23 3.22 1sjgA11 TRP 13 HB3 0.02 -0.04 0.09 -0.04 3.23 3.26 1sjgA11 TRP 13 HD1 0.01 0.05 -0.14 -0.04 7.22 7.10 1sjgA11 TRP 13 HE1 0.01 0.13 -0.06 -0.04 10.20 10.23 1sjgA11 TRP 13 HE3 0.01 -0.06 0.02 -0.04 7.59 7.52 1sjgA11 TRP 13 HZ2 0.01 0.01 0.02 -0.04 7.44 7.43 1sjgA11 TRP 13 HZ3 0.01 -0.04 -0.02 -0.04 7.13 7.04 1sjgA11 TRP 13 HH2 0.01 -0.05 -0.01 -0.04 7.19 7.09 1sjgA11 VAL 14 H 0.29 0.11 0.12 -0.55 8.24 8.21 1sjgA11 VAL 14 HA 0.12 0.16 0.43 -0.75 4.13 4.09 1sjgA11 VAL 14 HB 0.12 0.03 0.03 -0.04 2.12 2.26 1sjgA11 VAL 14 HG13 0.17 -0.00 0.09 -0.04 0.97 1.18 1sjgA11 VAL 14 HG23 0.11 -0.01 -0.17 -0.04 0.95 0.84 1sjgA11 GLY 15 H 0.15 0.82 0.40 -0.55 8.43 9.25 1sjgA11 GLY 15 HA2 0.26 -0.07 0.38 -0.51 4.01 4.07 1sjgA11 GLY 15 HA3 0.15 0.12 0.84 -0.51 4.01 4.61 1sjgA11 GLU 16 H 0.16 0.61 -0.10 -0.55 8.60 8.72 1sjgA11 GLU 16 HA 0.11 0.16 0.94 -0.75 4.29 4.74 1sjgA11 GLU 16 HB2 0.23 0.08 0.13 -0.04 2.09 2.49 1sjgA11 GLU 16 HB3 0.16 -0.00 0.04 -0.04 1.99 2.15 1sjgA11 GLU 16 HG2 0.21 -0.01 0.03 -0.04 2.34 2.52 1sjgA11 GLU 16 HG3 0.11 0.07 0.05 -0.04 2.34 2.53 1sjgA11 MET 17 H 0.07 0.36 0.25 -0.55 8.47 8.61 1sjgA11 MET 17 HA 0.04 0.27 0.82 -0.75 4.52 4.89 1sjgA11 MET 17 HB2 -0.01 0.03 -0.12 -0.04 2.15 2.01 1sjgA11 MET 17 HB3 -0.01 -0.08 -0.19 -0.04 2.03 1.70 1sjgA11 MET 17 HG2 0.06 -0.00 -0.07 -0.04 2.63 2.59 1sjgA11 MET 17 HG3 0.03 0.06 -0.28 -0.04 2.56 2.33 1sjgA11 MET 17 HE3 0.07 -0.02 -0.03 -0.04 2.10 2.08 1sjgA11 GLU 18 H 0.05 0.56 0.32 -0.55 8.60 8.99 1sjgA11 GLU 18 HA 0.03 0.21 0.69 -0.75 4.29 4.47 1sjgA11 GLU 18 HB2 0.05 0.18 -0.05 -0.04 2.09 2.23 1sjgA11 GLU 18 HB3 0.06 -0.05 -0.07 -0.04 1.99 1.89 1sjgA11 GLU 18 HG2 0.05 -0.03 -0.01 -0.04 2.34 2.31 1sjgA11 GLU 18 HG3 0.06 0.22 -0.06 -0.04 2.34 2.52 1sjgA11 THR 19 H 0.02 0.16 0.17 -0.55 8.28 8.08 1sjgA11 THR 19 HA -0.04 0.34 0.98 -0.75 4.39 4.91 1sjgA11 THR 19 HB -0.06 -0.06 -0.03 -0.04 4.32 4.13 1sjgA11 THR 19 HG23 -0.02 0.00 0.02 -0.04 1.22 1.17 1sjgA11 PHE 20 H -0.23 0.82 0.46 -0.55 8.34 8.85 1sjgA11 PHE 20 HA -0.00 0.20 0.92 -0.75 4.62 4.99 1sjgA11 PHE 20 HB2 0.00 0.04 0.07 -0.04 3.15 3.23 1sjgA11 PHE 20 HB3 0.00 0.02 -0.05 -0.04 3.06 2.98 1sjgA11 PHE 20 HD2 0.02 0.10 -0.26 -0.04 7.28 7.09 1sjgA11 PHE 20 HE2 0.06 -0.02 -0.22 -0.04 7.38 7.15 1sjgA11 PHE 20 HZ 0.25 0.00 -0.19 -0.04 7.32 7.35 1sjgA11 GLU 21 H 0.18 0.18 0.15 -0.55 8.60 8.57 1sjgA11 GLU 21 HA -0.05 0.31 0.87 -0.75 4.29 4.67 1sjgA11 GLU 21 HB2 0.00 -0.03 -0.05 -0.04 2.09 1.97 1sjgA11 GLU 21 HB3 0.05 -0.01 0.09 -0.04 1.99 2.08 1sjgA11 GLU 21 HG2 0.03 0.33 -0.17 -0.04 2.34 2.49 1sjgA11 GLU 21 HG3 -0.02 -0.06 -0.21 -0.04 2.34 2.01 1sjgA11 THR 22 H 0.01 0.66 0.29 -0.55 8.28 8.69 1sjgA11 THR 22 HA 0.20 0.20 0.66 -0.75 4.39 4.70 1sjgA11 THR 22 HB 0.07 -0.06 0.17 -0.04 4.32 4.45 1sjgA11 THR 22 HG23 0.11 0.11 -0.03 -0.04 1.22 1.37 1sjgA11 SER 23 H 0.05 0.19 0.16 -0.55 8.46 8.32 1sjgA11 SER 23 HA 0.03 0.19 0.48 -0.75 4.49 4.44 1sjgA11 SER 23 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 1sjgA11 SER 23 HB3 0.01 0.05 0.11 -0.04 3.93 4.07 1sjgA11 ASP 24 H 0.03 -0.05 -0.30 -0.55 8.40 7.54 1sjgA11 ASP 24 HA 0.02 0.17 0.48 -0.75 4.63 4.55 1sjgA11 ASP 24 HB2 0.01 -0.01 0.03 -0.04 2.71 2.69 1sjgA11 ASP 24 HB3 0.03 -0.04 0.01 -0.04 2.70 2.66 1sjgA11 GLY 25 H 0.04 0.18 -0.52 -0.55 8.43 7.58 1sjgA11 GLY 25 HA2 0.01 0.07 0.18 -0.51 4.01 3.76 1sjgA11 GLY 25 HA3 0.06 0.18 0.66 -0.51 4.01 4.41 1sjgA11 THR 26 H 0.04 -0.10 -0.04 -0.55 8.28 7.64 1sjgA11 THR 26 HA -0.16 0.20 0.78 -0.75 4.39 4.46 1sjgA11 THR 26 HB 0.05 -0.16 0.04 -0.04 4.32 4.21 1sjgA11 THR 26 HG23 0.09 0.04 -0.06 -0.04 1.22 1.25 1sjgA11 GLU 27 H -0.18 0.19 0.19 -0.55 8.60 8.26 1sjgA11 GLU 27 HA -0.18 0.32 0.87 -0.75 4.29 4.54 1sjgA11 GLU 27 HB2 -0.13 -0.03 0.15 -0.04 2.09 2.04 1sjgA11 GLU 27 HB3 -0.13 -0.03 -0.04 -0.04 1.99 1.75 1sjgA11 GLU 27 HG2 -0.16 0.05 -0.05 -0.04 2.34 2.14 1sjgA11 GLU 27 HG3 -0.11 -0.02 -0.03 -0.04 2.34 2.14 1sjgA11 VAL 28 H -0.46 0.78 0.40 -0.55 8.24 8.42 1sjgA11 VAL 28 HA -0.22 0.05 1.05 -0.75 4.13 4.25 1sjgA11 VAL 28 HB -1.60 -0.03 -0.02 -0.04 2.12 0.43 1sjgA11 VAL 28 HG13 -0.22 0.02 -0.41 -0.04 0.97 0.32 1sjgA11 VAL 28 HG23 -0.11 0.02 -0.33 -0.04 0.95 0.49 1sjgA11 LEU 29 H -0.14 0.80 0.17 -0.55 8.37 8.65 1sjgA11 LEU 29 HA -0.05 0.09 0.51 -0.75 4.35 4.15 1sjgA11 LEU 29 HB2 -0.08 -0.05 -0.08 -0.04 1.64 1.38 1sjgA11 LEU 29 HB3 -0.06 0.07 -0.01 -0.04 1.64 1.60 1sjgA11 LEU 29 HG -0.03 0.01 -0.53 -0.04 1.64 1.05 1sjgA11 LEU 29 HD13 -0.02 0.00 -0.33 -0.04 0.93 0.54 1sjgA11 LEU 29 HD23 -0.10 -0.01 -0.21 -0.04 0.89 0.54 1sjgA11 ILE 30 H 0.13 0.77 0.40 -0.55 8.25 8.99 1sjgA11 ILE 30 HA 0.12 0.33 1.20 -0.75 4.18 5.06 1sjgA11 ILE 30 HB 0.52 -0.03 -0.02 -0.04 1.89 2.31 1sjgA11 ILE 30 HG12 -0.03 -0.09 -0.16 -0.04 1.49 1.18 1sjgA11 ILE 30 HG13 0.03 0.02 -0.28 -0.04 1.21 0.94 1sjgA11 ILE 30 HG23 0.15 0.03 0.08 -0.04 0.93 1.15 1sjgA11 ILE 30 HD13 0.07 0.06 -0.24 -0.04 0.88 0.73 1sjgA11 VAL 31 H 0.01 0.89 0.28 -0.55 8.24 8.87 1sjgA11 VAL 31 HA -0.03 0.19 1.01 -0.75 4.13 4.54 1sjgA11 VAL 31 HB -0.14 -0.03 -0.21 -0.04 2.12 1.70 1sjgA11 VAL 31 HG13 -0.14 0.02 -0.05 -0.04 0.97 0.77 1sjgA11 VAL 31 HG23 -0.49 -0.01 -0.33 -0.04 0.95 0.08 1sjgA11 ASN 32 H -0.00 0.67 0.18 -0.55 8.53 8.83 1sjgA11 ASN 32 HA 0.00 0.08 0.82 -0.75 4.76 4.91 1sjgA11 ASN 32 HB2 -0.00 0.04 -0.11 -0.04 2.88 2.77 1sjgA11 ASN 32 HB3 0.06 0.23 0.01 -0.04 2.79 3.05 1sjgA11 ASN 32 HD21 -0.07 0.58 -0.01 -0.04 7.03 7.49 1sjgA11 ASN 32 HD22 -0.04 -0.10 -0.06 -0.04 7.74 7.49 1sjgA11 SER 33 H 0.02 0.66 -0.11 -0.55 8.46 8.49 1sjgA11 SER 33 HA 0.17 0.12 0.86 -0.75 4.49 4.89 1sjgA11 SER 33 HB2 0.15 0.20 0.03 -0.04 3.95 4.29 1sjgA11 SER 33 HB3 0.33 -0.18 0.08 -0.04 3.93 4.12 1sjgA11 GLU 34 H 0.16 0.18 0.14 -0.55 8.60 8.53 1sjgA11 GLU 34 HA 0.06 0.18 0.61 -0.75 4.29 4.39 1sjgA11 GLU 34 HB2 0.08 0.03 0.09 -0.04 2.09 2.25 1sjgA11 GLU 34 HB3 0.07 -0.05 0.17 -0.04 1.99 2.14 1sjgA11 GLU 34 HG2 0.03 0.03 -0.19 -0.04 2.34 2.17 1sjgA11 GLU 34 HG3 0.04 0.02 0.03 -0.04 2.34 2.40 1sjgA11 GLU 35 H 0.05 0.05 0.08 -0.55 8.60 8.23 1sjgA11 GLU 35 HA -0.02 0.17 0.46 -0.75 4.29 4.14 1sjgA11 GLU 35 HB2 -0.06 -0.00 0.09 -0.04 2.09 2.08 1sjgA11 GLU 35 HB3 -0.22 -0.04 0.14 -0.04 1.99 1.83 1sjgA11 GLU 35 HG2 -0.08 0.03 0.02 -0.04 2.34 2.27 1sjgA11 GLU 35 HG3 -0.13 -0.01 -0.00 -0.04 2.34 2.16 1sjgA11 HIS 36 H 0.04 -0.05 -0.08 -0.55 8.41 7.78 1sjgA11 HIS 36 HA 0.06 0.12 0.31 -0.75 4.63 4.37 1sjgA11 HIS 36 HB2 0.05 0.01 -0.02 -0.04 3.26 3.25 1sjgA11 HIS 36 HB3 0.07 0.04 -0.03 -0.04 3.20 3.24 1sjgA11 HIS 36 HD2 0.08 0.06 -0.05 -0.04 6.97 7.00 1sjgA11 HIS 36 HE1 0.20 0.05 0.07 -0.04 7.75 8.02 1sjgA11 GLY 37 H 0.10 -0.13 -0.79 -0.55 8.43 7.07 1sjgA11 GLY 37 HA2 0.05 0.15 0.25 -0.51 4.01 3.94 1sjgA11 GLY 37 HA3 0.05 0.17 0.62 -0.51 4.01 4.34 1sjgA11 VAL 38 H 0.02 0.12 0.12 -0.55 8.24 7.95 1sjgA11 VAL 38 HA 0.01 0.27 1.02 -0.75 4.13 4.68 1sjgA11 VAL 38 HB 0.00 -0.02 0.03 -0.04 2.12 2.09 1sjgA11 VAL 38 HG13 -0.00 -0.00 -0.30 -0.04 0.97 0.62 1sjgA11 VAL 38 HG23 -0.01 -0.02 -0.04 -0.04 0.95 0.83 1sjgA11 LYS 39 H 0.00 0.72 0.37 -0.55 8.42 8.97 1sjgA11 LYS 39 HA 0.01 0.19 0.85 -0.75 4.32 4.61 1sjgA11 LYS 39 HB2 0.05 -0.04 0.02 -0.04 1.87 1.85 1sjgA11 LYS 39 HB3 0.25 -0.02 -0.11 -0.04 1.79 1.87 1sjgA11 LYS 39 HG2 0.09 0.11 -0.55 -0.04 1.46 1.08 1sjgA11 LYS 39 HG3 0.12 -0.11 -0.15 -0.04 1.46 1.29 1sjgA11 LYS 39 HD2 0.09 -0.06 -0.05 -0.04 1.69 1.63 1sjgA11 LYS 39 HD3 0.04 0.09 -0.04 -0.04 1.68 1.74 1sjgA11 LYS 39 HE2 0.11 0.38 -0.03 -0.04 2.99 3.41 1sjgA11 LYS 39 HE3 0.16 -0.12 -0.05 -0.04 2.99 2.94 1sjgA11 ALA 40 H -0.16 0.28 0.14 -0.55 8.40 8.12 1sjgA11 ALA 40 HA -0.03 0.40 1.04 -0.75 4.34 4.99 1sjgA11 ALA 40 HB3 -0.28 0.00 -0.05 -0.04 1.41 1.04 1sjgA11 TYR 41 H 0.01 0.60 0.20 -0.55 8.29 8.54 1sjgA11 TYR 41 HA -0.16 0.42 0.93 -0.75 4.56 4.99 1sjgA11 TYR 41 HB2 -0.13 -0.03 -0.08 -0.04 3.06 2.78 1sjgA11 TYR 41 HB3 -0.11 0.04 -0.08 -0.04 2.98 2.78 1sjgA11 TYR 41 HD2 -0.00 -0.01 -0.36 -0.04 7.15 6.74 1sjgA11 TYR 41 HE2 0.02 0.05 -0.03 -0.04 6.85 6.85 1sjgA11 GLN 42 H 0.04 0.23 0.18 -0.55 8.47 8.38 1sjgA11 GLN 42 HA -0.06 0.11 0.65 -0.75 4.36 4.30 1sjgA11 GLN 42 HB2 0.02 0.03 0.27 -0.04 2.15 2.43 1sjgA11 GLN 42 HB3 0.00 -0.04 0.24 -0.04 2.02 2.19 1sjgA11 GLN 42 HG2 -0.04 -0.16 -0.01 -0.04 2.40 2.15 1sjgA11 GLN 42 HG3 -0.01 0.10 0.21 -0.04 2.39 2.65 1sjgA11 GLN 42 HE21 0.05 0.18 0.08 -0.04 6.97 7.24 1sjgA11 GLN 42 HE22 0.03 0.67 -0.10 -0.04 7.69 8.25 1sjgA11 ALA 43 H -0.10 0.61 0.28 -0.55 8.40 8.64 1sjgA11 ALA 43 HA -0.11 0.08 0.19 -0.75 4.34 3.74 1sjgA11 ALA 43 HB3 -0.12 -0.05 -0.25 -0.04 1.41 0.95 1sjgA11 MET 44 H -0.09 0.18 -0.26 -0.55 8.47 7.75 1sjgA11 MET 44 HA -0.10 0.11 0.76 -0.75 4.52 4.54 1sjgA11 MET 44 HB2 -0.06 0.03 0.03 -0.04 2.15 2.11 1sjgA11 MET 44 HB3 -0.07 -0.05 -0.29 -0.04 2.03 1.57 1sjgA11 MET 44 HG2 -0.05 0.13 -0.29 -0.04 2.63 2.38 1sjgA11 MET 44 HG3 -0.06 0.01 -0.11 -0.04 2.56 2.36 1sjgA11 MET 44 HE3 -0.08 -0.01 -0.01 -0.04 2.10 1.96 1sjgA11 CYS 45 H -0.07 0.07 0.11 -0.55 8.50 8.06 1sjgA11 CYS 45 HA -0.11 0.21 0.60 -0.75 4.58 4.54 1sjgA11 CYS 45 HB2 -0.08 -0.18 0.01 -0.04 2.97 2.69 1sjgA11 CYS 45 HB3 -0.26 0.06 0.08 -0.04 2.97 2.82 1sjgA11 PRO 46 HA -0.05 0.18 0.46 -0.51 4.44 4.52 1sjgA11 PRO 46 HB2 -0.03 0.06 0.23 -0.04 2.28 2.49 1sjgA11 PRO 46 HB3 -0.04 -0.03 0.17 -0.04 2.02 2.07 1sjgA11 PRO 46 HG2 -0.27 0.03 -0.01 -0.04 2.03 1.73 1sjgA11 PRO 46 HG3 -0.08 -0.00 0.09 -0.04 2.03 1.99 1sjgA11 PRO 46 HD2 -0.41 0.06 0.14 -0.04 3.68 3.44 1sjgA11 PRO 46 HD3 -0.12 0.17 0.16 -0.04 3.65 3.83 1sjgA11 HIS 47 H -0.07 0.09 -0.78 -0.55 8.41 7.10 1sjgA11 HIS 47 HA 0.06 0.26 1.01 -0.75 4.63 5.20 1sjgA11 HIS 47 HB2 0.20 -0.17 0.08 -0.04 3.26 3.34 1sjgA11 HIS 47 HB3 0.21 0.03 -0.02 -0.04 3.20 3.38 1sjgA11 HIS 47 HD2 0.04 0.13 -0.18 -0.04 6.97 6.91 1sjgA11 HIS 47 HE1 0.03 -0.05 -0.14 -0.04 7.75 7.54 1sjgA11 GLN 48 H 0.12 -0.02 0.04 -0.55 8.47 8.06 1sjgA11 GLN 48 HA -0.00 0.19 0.54 -0.75 4.36 4.33 1sjgA11 GLN 48 HB2 -0.13 -0.03 0.05 -0.04 2.15 1.99 1sjgA11 GLN 48 HB3 -0.12 -0.07 0.18 -0.04 2.02 1.97 1sjgA11 GLN 48 HG2 -0.35 -0.11 -0.09 -0.04 2.40 1.81 1sjgA11 GLN 48 HG3 -0.58 0.14 -0.03 -0.04 2.39 1.89 1sjgA11 GLN 48 HE21 -0.16 0.04 0.04 -0.04 6.97 6.85 1sjgA11 GLN 48 HE22 -0.06 0.01 0.00 -0.04 7.69 7.60 1sjgA11 GLU 49 H -0.05 0.09 0.13 -0.55 8.60 8.22 1sjgA11 GLU 49 HA -0.03 0.16 0.52 -0.75 4.29 4.19 1sjgA11 GLU 49 HB2 -0.03 0.04 0.08 -0.04 2.09 2.14 1sjgA11 GLU 49 HB3 -0.04 0.00 -0.00 -0.04 1.99 1.90 1sjgA11 GLU 49 HG2 -0.04 0.03 -0.11 -0.04 2.34 2.18 1sjgA11 GLU 49 HG3 -0.03 0.02 0.06 -0.04 2.34 2.34 1sjgA11 ILE 50 H -0.04 0.17 0.07 -0.55 8.25 7.90 1sjgA11 ILE 50 HA -0.05 0.09 0.48 -0.75 4.18 3.94 1sjgA11 ILE 50 HB -0.04 0.03 0.21 -0.04 1.89 2.04 1sjgA11 ILE 50 HG12 -0.06 0.05 -0.09 -0.04 1.49 1.35 1sjgA11 ILE 50 HG13 -0.05 -0.01 0.08 -0.04 1.21 1.18 1sjgA11 ILE 50 HG23 -0.06 0.01 -0.05 -0.04 0.93 0.79 1sjgA11 ILE 50 HD13 -0.08 0.01 -0.04 -0.04 0.88 0.73 1sjgA11 LEU 51 H -0.05 0.48 0.33 -0.55 8.37 8.58 1sjgA11 LEU 51 HA -0.03 0.20 0.79 -0.75 4.35 4.55 1sjgA11 LEU 51 HB2 -0.06 0.02 -0.04 -0.04 1.64 1.52 1sjgA11 LEU 51 HB3 -0.05 0.05 0.06 -0.04 1.64 1.66 1sjgA11 LEU 51 HG -0.06 -0.01 -0.29 -0.04 1.64 1.25 1sjgA11 LEU 51 HD13 -0.07 -0.00 -0.03 -0.04 0.93 0.79 1sjgA11 LEU 51 HD23 -0.04 0.03 -0.13 -0.04 0.89 0.71 1sjgA11 LEU 52 H -0.05 0.00 -0.01 -0.55 8.37 7.77 1sjgA11 LEU 52 HA -0.03 0.24 0.29 -0.75 4.35 4.10 1sjgA11 LEU 52 HB2 -0.06 -0.01 0.21 -0.04 1.64 1.74 1sjgA11 LEU 52 HB3 -0.06 0.06 0.16 -0.04 1.64 1.76 1sjgA11 LEU 52 HG -0.04 0.30 0.10 -0.04 1.64 1.95 1sjgA11 LEU 52 HD13 -0.16 0.01 -0.10 -0.04 0.93 0.65 1sjgA11 LEU 52 HD23 -0.05 -0.05 -0.25 -0.04 0.89 0.50 1sjgA11 SER 53 H -0.03 0.08 -0.21 -0.55 8.46 7.75 1sjgA11 SER 53 HA -0.01 0.08 0.05 -0.75 4.49 3.86 1sjgA11 SER 53 HB2 0.00 -0.20 0.13 -0.04 3.95 3.84 1sjgA11 SER 53 HB3 -0.03 0.02 -0.02 -0.04 3.93 3.86 1sjgA11 GLU 54 H -0.01 0.10 -0.99 -0.55 8.60 7.16 1sjgA11 GLU 54 HA 0.01 0.12 0.69 -0.75 4.29 4.37 1sjgA11 GLU 54 HB2 -0.01 0.19 -0.03 -0.04 2.09 2.21 1sjgA11 GLU 54 HB3 0.00 -0.02 0.11 -0.04 1.99 2.04 1sjgA11 GLU 54 HG2 -0.00 0.00 -0.02 -0.04 2.34 2.28 1sjgA11 GLU 54 HG3 -0.01 -0.09 -0.12 -0.04 2.34 2.08 1sjgA11 GLY 55 H 0.02 0.38 -0.30 -0.55 8.43 7.99 1sjgA11 GLY 55 HA2 0.06 -0.08 0.37 -0.51 4.01 3.85 1sjgA11 GLY 55 HA3 0.03 0.19 0.82 -0.51 4.01 4.54 1sjgA11 SER 56 H 0.09 -0.14 0.22 -0.55 8.46 8.08 1sjgA11 SER 56 HA 0.05 0.12 0.60 -0.75 4.49 4.51 1sjgA11 SER 56 HB2 0.05 -0.02 -0.01 -0.04 3.95 3.93 1sjgA11 SER 56 HB3 0.05 -0.02 0.08 -0.04 3.93 4.00 1sjgA11 TYR 57 H 0.17 -0.13 0.21 -0.55 8.29 7.99 1sjgA11 TYR 57 HA 0.05 0.37 0.89 -0.75 4.56 5.12 1sjgA11 TYR 57 HB2 0.02 -0.01 -0.02 -0.04 3.06 3.01 1sjgA11 TYR 57 HB3 0.04 0.04 0.10 -0.04 2.98 3.12 1sjgA11 TYR 57 HD2 0.04 0.02 -0.31 -0.04 7.15 6.86 1sjgA11 TYR 57 HE2 0.07 -0.03 -0.22 -0.04 6.85 6.63 1sjgA11 GLU 58 H -0.19 0.76 0.34 -0.55 8.60 8.96 1sjgA11 GLU 58 HA -0.10 0.19 0.94 -0.75 4.29 4.57 1sjgA11 GLU 58 HB2 -0.05 -0.02 0.23 -0.04 2.09 2.22 1sjgA11 GLU 58 HB3 -0.04 -0.00 0.06 -0.04 1.99 1.97 1sjgA11 GLU 58 HG2 0.02 0.05 -0.15 -0.04 2.34 2.22 1sjgA11 GLU 58 HG3 0.03 0.08 -0.37 -0.04 2.34 2.04 1sjgA11 GLY 59 H -0.20 0.29 0.03 -0.55 8.43 8.00 1sjgA11 GLY 59 HA2 -0.08 0.04 0.41 -0.51 4.01 3.88 1sjgA11 GLY 59 HA3 -0.12 0.09 0.39 -0.51 4.01 3.86 1sjgA11 GLY 60 H -0.22 0.58 0.49 -0.55 8.43 8.74 1sjgA11 GLY 60 HA2 0.18 0.10 0.61 -0.51 4.01 4.39 1sjgA11 GLY 60 HA3 0.06 0.01 0.32 -0.51 4.01 3.89 1sjgA11 VAL 61 H -0.33 0.36 0.07 -0.55 8.24 7.79 1sjgA11 VAL 61 HA 0.05 0.17 1.00 -0.75 4.13 4.60 1sjgA11 VAL 61 HB -0.03 0.03 0.18 -0.04 2.12 2.26 1sjgA11 VAL 61 HG13 0.06 0.02 -0.08 -0.04 0.97 0.94 1sjgA11 VAL 61 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.81 1sjgA11 ILE 62 H 0.15 0.36 0.24 -0.55 8.25 8.46 1sjgA11 ILE 62 HA 0.24 0.07 0.74 -0.75 4.18 4.49 1sjgA11 ILE 62 HB 0.41 -0.01 0.00 -0.04 1.89 2.26 1sjgA11 ILE 62 HG12 0.06 0.04 -0.16 -0.04 1.49 1.38 1sjgA11 ILE 62 HG13 0.24 0.01 -0.19 -0.04 1.21 1.23 1sjgA11 ILE 62 HG23 -0.02 0.02 -0.27 -0.04 0.93 0.61 1sjgA11 ILE 62 HD13 0.14 -0.07 -0.17 -0.04 0.88 0.74 1sjgA11 THR 63 H 0.12 0.20 -0.07 -0.55 8.28 7.98 1sjgA11 THR 63 HA 0.15 0.50 1.08 -0.75 4.39 5.36 1sjgA11 THR 63 HB 0.07 -0.04 0.20 -0.04 4.32 4.51 1sjgA11 THR 63 HG23 0.04 -0.08 0.16 -0.04 1.22 1.30 1sjgA11 CYS 64 H 0.07 0.23 0.01 -0.55 8.50 8.26 1sjgA11 CYS 64 HA -0.01 0.19 0.80 -0.75 4.58 4.80 1sjgA11 CYS 64 HB2 0.07 0.11 0.03 -0.04 2.97 3.13 1sjgA11 CYS 64 HB3 0.06 0.29 0.12 -0.04 2.97 3.40 1sjgA11 ARG 65 H -0.05 0.19 -0.05 -0.55 8.46 8.00 1sjgA11 ARG 65 HA -0.13 0.06 0.25 -0.75 4.34 3.77 1sjgA11 ARG 65 HB2 -0.03 -0.02 -0.16 -0.04 1.90 1.65 1sjgA11 ARG 65 HB3 -0.04 0.18 -0.17 -0.04 1.80 1.72 1sjgA11 ARG 65 HG2 -0.07 -0.09 0.07 -0.04 1.67 1.54 1sjgA11 ARG 65 HG3 -0.03 0.30 0.06 -0.04 1.67 1.96 1sjgA11 ARG 65 HD2 -0.05 0.22 -0.09 -0.04 3.22 3.27 1sjgA11 ARG 65 HD3 -0.07 -0.10 -0.20 -0.04 3.22 2.81 1sjgA11 ALA 66 H -0.07 0.17 -1.19 -0.55 8.40 6.76 1sjgA11 ALA 66 HA -0.15 0.23 0.81 -0.75 4.34 4.48 1sjgA11 ALA 66 HB3 -0.16 -0.02 0.02 -0.04 1.41 1.21 1sjgA11 HIS 67 H -0.02 0.02 -0.15 -0.55 8.41 7.71 1sjgA11 HIS 67 HA -0.08 0.19 0.49 -0.75 4.63 4.48 1sjgA11 HIS 67 HB2 0.05 -0.05 -0.09 -0.04 3.26 3.13 1sjgA11 HIS 67 HB3 -0.00 -0.02 -0.03 -0.04 3.20 3.11 1sjgA11 HIS 67 HD2 0.23 -0.07 -0.12 -0.04 6.97 6.96 1sjgA11 HIS 67 HE1 -0.06 0.02 -0.01 -0.04 7.75 7.66 1sjgA11 LEU 68 H 0.03 0.17 0.05 -0.55 8.37 8.08 1sjgA11 LEU 68 HA -0.07 0.10 0.36 -0.75 4.35 3.98 1sjgA11 LEU 68 HB2 0.05 0.04 0.05 -0.04 1.64 1.74 1sjgA11 LEU 68 HB3 0.12 -0.09 0.02 -0.04 1.64 1.65 1sjgA11 LEU 68 HG 0.13 0.05 0.01 -0.04 1.64 1.79 1sjgA11 LEU 68 HD13 0.35 0.01 0.01 -0.04 0.93 1.26 1sjgA11 LEU 68 HD23 0.20 0.02 0.02 -0.04 0.89 1.10 1sjgA11 TRP 69 H 0.18 -0.00 0.18 -0.55 7.97 7.78 1sjgA11 TRP 69 HA 0.04 0.14 0.84 -0.75 4.62 4.89 1sjgA11 TRP 69 HB2 0.03 -0.07 0.02 -0.04 3.23 3.16 1sjgA11 TRP 69 HB3 0.02 0.03 -0.02 -0.04 3.23 3.22 1sjgA11 TRP 69 HD1 0.02 -0.11 -0.19 -0.04 7.22 6.90 1sjgA11 TRP 69 HE1 0.02 -0.02 -0.04 -0.04 10.20 10.11 1sjgA11 TRP 69 HE3 0.01 -0.03 0.04 -0.04 7.59 7.58 1sjgA11 TRP 69 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.38 1sjgA11 TRP 69 HZ3 0.01 0.00 0.01 -0.04 7.13 7.10 1sjgA11 TRP 69 HH2 0.01 -0.00 -0.00 -0.04 7.19 7.15 1sjgA11 THR 70 H 0.25 0.00 0.22 -0.55 8.28 8.20 1sjgA11 THR 70 HA 0.17 0.28 0.40 -0.75 4.39 4.49 1sjgA11 THR 70 HB 0.06 0.05 -0.09 -0.04 4.32 4.30 1sjgA11 THR 70 HG23 0.10 0.01 -0.09 -0.04 1.22 1.21 1sjgA11 PHE 71 H 0.19 0.72 0.42 -0.55 8.34 9.11 1sjgA11 PHE 71 HA -0.00 -0.05 0.66 -0.75 4.62 4.48 1sjgA11 PHE 71 HB2 0.01 0.02 -0.13 -0.04 3.15 3.01 1sjgA11 PHE 71 HB3 -0.01 0.05 -0.12 -0.04 3.06 2.94 1sjgA11 PHE 71 HD2 -0.07 -0.09 -0.24 -0.04 7.28 6.84 1sjgA11 PHE 71 HE2 -0.26 -0.05 -0.22 -0.04 7.38 6.81 1sjgA11 PHE 71 HZ -0.08 0.14 -0.05 -0.04 7.32 7.29 1sjgA11 ASN 72 H -0.85 0.43 0.02 -0.55 8.53 7.58 1sjgA11 ASN 72 HA -0.22 0.15 1.09 -0.75 4.76 5.03 1sjgA11 ASN 72 HB2 -0.16 0.04 -0.08 -0.04 2.88 2.63 1sjgA11 ASN 72 HB3 -0.32 0.11 0.06 -0.04 2.79 2.60 1sjgA11 ASN 72 HD21 -0.02 0.08 0.02 -0.04 7.03 7.07 1sjgA11 ASN 72 HD22 -0.09 0.02 0.17 -0.04 7.74 7.80 1sjgA11 ASP 73 H -0.21 0.23 0.08 -0.55 8.40 7.95 1sjgA11 ASP 73 HA -0.31 0.18 0.34 -0.75 4.63 4.09 1sjgA11 ASP 73 HB2 -0.30 0.08 0.01 -0.04 2.71 2.46 1sjgA11 ASP 73 HB3 -0.36 0.02 0.01 -0.04 2.70 2.32 1sjgA11 GLY 74 H -0.10 0.05 -0.22 -0.55 8.43 7.62 1sjgA11 GLY 74 HA2 0.04 0.15 0.36 -0.51 4.01 4.05 1sjgA11 GLY 74 HA3 0.01 0.03 0.26 -0.51 4.01 3.80 1sjgA11 THR 75 H -0.20 0.21 -0.69 -0.55 8.28 7.05 1sjgA11 THR 75 HA -0.06 0.23 0.88 -0.75 4.39 4.69 1sjgA11 THR 75 HB -0.38 0.10 0.01 -0.04 4.32 4.01 1sjgA11 THR 75 HG23 -0.17 -0.01 0.09 -0.04 1.22 1.09 1sjgA11 GLY 76 H -0.12 0.12 -0.20 -0.55 8.43 7.68 1sjgA11 GLY 76 HA2 0.14 0.06 0.47 -0.51 4.01 4.16 1sjgA11 GLY 76 HA3 0.09 0.04 0.36 -0.51 4.01 3.99 1sjgA11 HIS 77 H -0.10 0.66 -0.24 -0.55 8.41 8.19 1sjgA11 HIS 77 HA 0.12 -0.02 0.94 -0.75 4.63 4.91 1sjgA11 HIS 77 HB2 0.05 0.26 -0.05 -0.04 3.26 3.48 1sjgA11 HIS 77 HB3 0.03 -0.10 -0.07 -0.04 3.20 3.02 1sjgA11 HIS 77 HD2 -0.01 0.07 0.10 -0.04 6.97 7.09 1sjgA11 HIS 77 HE1 -0.01 -0.12 -0.03 -0.04 7.75 7.54 1sjgA11 GLY 78 H 0.28 0.73 0.28 -0.55 8.43 9.18 1sjgA11 GLY 78 HA2 -0.10 -0.10 0.72 -0.51 4.01 4.02 1sjgA11 GLY 78 HA3 0.35 0.06 0.18 -0.51 4.01 4.10 1sjgA11 ILE 79 H 0.10 0.36 0.20 -0.55 8.25 8.36 1sjgA11 ILE 79 HA 0.13 0.23 0.81 -0.75 4.18 4.59 1sjgA11 ILE 79 HB 0.09 0.06 0.12 -0.04 1.89 2.12 1sjgA11 ILE 79 HG12 0.02 -0.03 -0.05 -0.04 1.49 1.38 1sjgA11 ILE 79 HG13 0.02 0.07 -0.06 -0.04 1.21 1.19 1sjgA11 ILE 79 HG23 0.07 -0.01 -0.03 -0.04 0.93 0.92 1sjgA11 ILE 79 HD13 -0.08 -0.03 -0.27 -0.04 0.88 0.45 1sjgA11 ASN 80 H 0.16 0.27 0.04 -0.55 8.53 8.45 1sjgA11 ASN 80 HA 0.12 0.12 0.85 -0.75 4.76 5.10 1sjgA11 ASN 80 HB2 0.10 0.01 -0.00 -0.04 2.88 2.95 1sjgA11 ASN 80 HB3 0.10 0.03 -0.05 -0.04 2.79 2.83 1sjgA11 ASN 80 HD21 0.18 0.03 -0.14 -0.04 7.03 7.05 1sjgA11 ASN 80 HD22 0.14 0.01 -0.13 -0.04 7.74 7.72 1sjgA11 PRO 81 HA 0.13 0.13 0.30 -0.51 4.44 4.48 1sjgA11 PRO 81 HB2 0.11 -0.10 -0.04 -0.04 2.28 2.21 1sjgA11 PRO 81 HB3 0.22 0.07 0.07 -0.04 2.02 2.35 1sjgA11 PRO 81 HG2 0.03 0.00 0.06 -0.04 2.03 2.08 1sjgA11 PRO 81 HG3 -0.02 0.05 0.01 -0.04 2.03 2.03 1sjgA11 PRO 81 HD2 0.10 0.11 0.26 -0.04 3.68 4.11 1sjgA11 PRO 81 HD3 0.06 0.09 0.13 -0.04 3.65 3.89 1sjgA11 ASP 82 H 0.08 0.12 0.04 -0.55 8.40 8.10 1sjgA11 ASP 82 HA 0.20 0.62 0.30 -0.75 4.63 4.99 1sjgA11 ASP 82 HB2 0.03 0.03 0.12 -0.04 2.71 2.84 1sjgA11 ASP 82 HB3 0.08 0.08 0.15 -0.04 2.70 2.97 1sjgA11 ASP 83 H 0.05 -0.07 -0.24 -0.55 8.40 7.59 1sjgA11 ASP 83 HA -0.05 0.19 0.64 -0.75 4.63 4.65 1sjgA11 ASP 83 HB2 -0.00 0.02 0.07 -0.04 2.71 2.76 1sjgA11 ASP 83 HB3 0.00 -0.03 0.04 -0.04 2.70 2.67 1sjgA11 CYS 84 H 0.08 0.08 -0.33 -0.55 8.50 7.78 1sjgA11 CYS 84 HA 0.06 0.15 0.74 -0.75 4.58 4.78 1sjgA11 CYS 84 HB2 0.06 0.03 0.05 -0.04 2.97 3.07 1sjgA11 CYS 84 HB3 0.03 0.08 0.06 -0.04 2.97 3.11 1sjgA11 CYS 85 H 0.10 0.23 0.18 -0.55 8.50 8.47 1sjgA11 CYS 85 HA 0.32 0.10 0.90 -0.75 4.58 5.15 1sjgA11 CYS 85 HB2 0.20 0.12 -0.29 -0.04 2.97 2.96 1sjgA11 CYS 85 HB3 0.21 0.04 -0.32 -0.04 2.97 2.86 1sjgA11 LEU 86 H 0.38 0.72 0.24 -0.55 8.37 9.16 1sjgA11 LEU 86 HA 0.12 0.21 1.09 -0.75 4.35 5.01 1sjgA11 LEU 86 HB2 0.31 0.00 0.06 -0.04 1.64 1.98 1sjgA11 LEU 86 HB3 0.12 -0.07 0.07 -0.04 1.64 1.72 1sjgA11 LEU 86 HG -0.19 -0.08 -0.29 -0.04 1.64 1.04 1sjgA11 LEU 86 HD13 -0.84 0.07 -0.18 -0.04 0.93 -0.07 1sjgA11 LEU 86 HD23 -0.08 0.04 -0.20 -0.04 0.89 0.61 1sjgA11 ALA 87 H 0.10 0.13 0.28 -0.55 8.40 8.36 1sjgA11 ALA 87 HA 0.08 0.14 0.81 -0.75 4.34 4.62 1sjgA11 ALA 87 HB3 0.06 0.01 0.15 -0.04 1.41 1.59 1sjgA11 GLU 88 H -0.16 0.14 0.25 -0.55 8.60 8.29 1sjgA11 GLU 88 HA -0.62 0.43 1.25 -0.75 4.29 4.60 1sjgA11 GLU 88 HB2 -0.75 0.03 0.12 -0.04 2.09 1.45 1sjgA11 GLU 88 HB3 -2.35 -0.06 0.01 -0.04 1.99 -0.46 1sjgA11 GLU 88 HG2 -0.18 0.01 -0.24 -0.04 2.34 1.89 1sjgA11 GLU 88 HG3 -0.23 -0.02 -0.05 -0.04 2.34 2.00 1sjgA11 TYR 89 H -0.52 0.47 0.30 -0.55 8.29 7.99 1sjgA11 TYR 89 HA -0.05 0.16 0.59 -0.75 4.56 4.51 1sjgA11 TYR 89 HB2 -0.01 0.35 0.24 -0.04 3.06 3.61 1sjgA11 TYR 89 HB3 -0.03 0.02 0.02 -0.04 2.98 2.94 1sjgA11 TYR 89 HD2 0.02 0.06 -0.29 -0.04 7.15 6.90 1sjgA11 TYR 89 HE2 0.11 -0.05 -0.20 -0.04 6.85 6.67 1sjgA11 PRO 90 HA 0.13 0.04 0.41 -0.51 4.44 4.51 1sjgA11 PRO 90 HB2 0.49 0.02 -0.06 -0.04 2.28 2.69 1sjgA11 PRO 90 HB3 0.18 0.03 0.09 -0.04 2.02 2.28 1sjgA11 PRO 90 HG2 0.11 -0.02 0.11 -0.04 2.03 2.19 1sjgA11 PRO 90 HG3 0.09 0.05 0.06 -0.04 2.03 2.18 1sjgA11 PRO 90 HD2 0.15 0.25 0.26 -0.04 3.68 4.29 1sjgA11 PRO 90 HD3 0.10 0.11 0.16 -0.04 3.65 3.98 1sjgA11 VAL 91 H 0.11 0.22 0.25 -0.55 8.24 8.27 1sjgA11 VAL 91 HA 0.19 0.17 1.06 -0.75 4.13 4.80 1sjgA11 VAL 91 HB 0.04 0.23 0.15 -0.04 2.12 2.49 1sjgA11 VAL 91 HG13 0.03 -0.04 -0.31 -0.04 0.97 0.61 1sjgA11 VAL 91 HG23 0.05 -0.00 -0.22 -0.04 0.95 0.73 1sjgA11 GLU 92 H 0.00 0.88 0.35 -0.55 8.60 9.29 1sjgA11 GLU 92 HA -0.15 0.15 0.94 -0.75 4.29 4.47 1sjgA11 GLU 92 HB2 -0.34 -0.03 0.09 -0.04 2.09 1.77 1sjgA11 GLU 92 HB3 -0.33 0.00 -0.05 -0.04 1.99 1.56 1sjgA11 GLU 92 HG2 -1.20 -0.03 -0.26 -0.04 2.34 0.81 1sjgA11 GLU 92 HG3 -1.41 0.01 -0.09 -0.04 2.34 0.81 1sjgA11 VAL 93 H -0.08 0.22 0.18 -0.55 8.24 8.01 1sjgA11 VAL 93 HA -0.01 0.20 0.95 -0.75 4.13 4.52 1sjgA11 VAL 93 HB -0.03 -0.01 0.16 -0.04 2.12 2.20 1sjgA11 VAL 93 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.71 1sjgA11 VAL 93 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.76 1sjgA11 LYS 94 H 0.02 0.92 0.19 -0.55 8.42 8.99 1sjgA11 LYS 94 HA -0.04 0.15 0.93 -0.75 4.32 4.61 1sjgA11 LYS 94 HB2 0.06 -0.03 0.20 -0.04 1.87 2.07 1sjgA11 LYS 94 HB3 -0.02 -0.02 0.07 -0.04 1.79 1.79 1sjgA11 LYS 94 HG2 -0.15 -0.01 -0.06 -0.04 1.46 1.20 1sjgA11 LYS 94 HG3 -0.11 0.05 -0.11 -0.04 1.46 1.25 1sjgA11 LYS 94 HD2 -0.07 -0.16 -0.79 -0.04 1.69 0.63 1sjgA11 LYS 94 HD3 0.12 0.06 -0.19 -0.04 1.68 1.63 1sjgA11 LYS 94 HE2 -0.28 -0.01 -0.20 -0.04 2.99 2.45 1sjgA11 LYS 94 HE3 -0.77 -0.00 -0.14 -0.04 2.99 2.04 1sjgA11 GLY 95 H -0.03 0.23 -0.00 -0.55 8.43 8.08 1sjgA11 GLY 95 HA2 -0.04 0.08 0.36 -0.51 4.01 3.90 1sjgA11 GLY 95 HA3 -0.03 0.01 0.52 -0.51 4.01 4.00 1sjgA11 ASP 96 H -0.05 0.20 0.34 -0.55 8.40 8.35 1sjgA11 ASP 96 HA -0.15 0.12 0.72 -0.75 4.63 4.57 1sjgA11 ASP 96 HB2 -0.07 0.08 0.09 -0.04 2.71 2.77 1sjgA11 ASP 96 HB3 -0.13 -0.15 0.19 -0.04 2.70 2.56 1sjgA11 ASP 97 H -0.03 0.63 0.03 -0.55 8.40 8.49 1sjgA11 ASP 97 HA -0.08 0.15 0.94 -0.75 4.63 4.89 1sjgA11 ASP 97 HB2 0.10 0.09 0.18 -0.04 2.71 3.03 1sjgA11 ASP 97 HB3 0.00 0.03 0.01 -0.04 2.70 2.71 1sjgA11 ILE 98 H -0.13 0.56 0.36 -0.55 8.25 8.49 1sjgA11 ILE 98 HA 0.06 0.28 1.14 -0.75 4.18 4.90 1sjgA11 ILE 98 HB -0.10 -0.02 -0.18 -0.04 1.89 1.55 1sjgA11 ILE 98 HG12 -0.03 0.07 -0.16 -0.04 1.49 1.33 1sjgA11 ILE 98 HG13 -0.06 -0.12 -0.79 -0.04 1.21 0.20 1sjgA11 ILE 98 HG23 -0.04 0.01 -0.31 -0.04 0.93 0.55 1sjgA11 ILE 98 HD13 -0.08 -0.00 -0.33 -0.04 0.88 0.44 1sjgA11 TYR 99 H 0.21 0.77 0.33 -0.55 8.29 9.05 1sjgA11 TYR 99 HA -0.00 0.22 0.83 -0.75 4.56 4.86 1sjgA11 TYR 99 HB2 -0.05 -0.02 -0.04 -0.04 3.06 2.91 1sjgA11 TYR 99 HB3 0.13 -0.02 -0.40 -0.04 2.98 2.64 1sjgA11 TYR 99 HD2 -0.00 0.11 -0.33 -0.04 7.15 6.89 1sjgA11 TYR 99 HE2 -0.02 0.00 -0.08 -0.04 6.85 6.71 1sjgA11 VAL 100 H 0.17 0.80 0.39 -0.55 8.24 9.05 1sjgA11 VAL 100 HA 0.37 0.28 1.06 -0.75 4.13 5.08 1sjgA11 VAL 100 HB 0.52 0.08 -0.04 -0.04 2.12 2.65 1sjgA11 VAL 100 HG13 0.07 -0.01 -0.27 -0.04 0.97 0.72 1sjgA11 VAL 100 HG23 0.13 -0.01 -0.09 -0.04 0.95 0.95 1sjgA11 SER 101 H 0.33 0.67 0.16 -0.55 8.46 9.07 1sjgA11 SER 101 HA -0.13 0.18 1.14 -0.75 4.49 4.93 1sjgA11 SER 101 HB2 -1.06 -0.03 -0.45 -0.04 3.95 2.37 1sjgA11 SER 101 HB3 -0.43 0.03 0.03 -0.04 3.93 3.51 1sjgA11 THR 102 H -0.27 0.15 0.13 -0.55 8.28 7.74 1sjgA11 THR 102 HA -0.77 0.30 0.88 -0.75 4.39 4.04 1sjgA11 THR 102 HB -1.28 0.01 -0.06 -0.04 4.32 2.94 1sjgA11 THR 102 HG23 -0.17 -0.03 -0.05 -0.04 1.22 0.93 1sjgA11 LYS 103 H -0.21 0.05 0.04 -0.55 8.42 7.75 1sjgA11 LYS 103 HA -0.11 0.07 0.57 -0.75 4.32 4.09 1sjgA11 LYS 103 HB2 -0.10 -0.01 0.14 -0.04 1.87 1.86 1sjgA11 LYS 103 HB3 -0.13 0.01 0.24 -0.04 1.79 1.87 1sjgA11 LYS 103 HG2 -0.08 0.04 -0.11 -0.04 1.46 1.27 1sjgA11 LYS 103 HG3 -0.06 0.00 0.02 -0.04 1.46 1.38 1sjgA11 LYS 103 HD2 -0.05 -0.00 0.04 -0.04 1.69 1.63 1sjgA11 LYS 103 HD3 -0.07 -0.03 0.06 -0.04 1.68 1.60 1sjgA11 LYS 103 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.91 1sjgA11 LYS 103 HE3 -0.04 0.00 -0.00 -0.04 2.99 2.91 1sjgA11 GLY 104 H -0.08 0.24 0.15 -0.55 8.43 8.19 1sjgA11 GLY 104 HA2 -0.05 -0.02 0.32 -0.51 4.01 3.75 1sjgA11 GLY 104 HA3 -0.07 0.23 0.81 -0.51 4.01 4.47 1sjgA11 ILE 105 H -0.10 0.29 -0.42 -0.55 8.25 7.48 1sjgA11 ILE 105 HA -0.01 0.12 0.99 -0.75 4.18 4.53 1sjgA11 ILE 105 HB 0.01 -0.00 0.10 -0.04 1.89 1.95 1sjgA11 ILE 105 HG12 0.01 0.03 -0.08 -0.04 1.49 1.41 1sjgA11 ILE 105 HG13 -0.02 -0.09 -0.33 -0.04 1.21 0.73 1sjgA11 ILE 105 HG23 0.08 0.06 -0.12 -0.04 0.93 0.90 1sjgA11 ILE 105 HD13 0.05 0.02 0.05 -0.04 0.88 0.96 1sjgA11 LEU 106 H -0.01 0.13 0.09 -0.55 8.37 8.04 1sjgA11 LEU 106 HA -0.02 0.20 0.79 -0.75 4.35 4.57 1sjgA11 LEU 106 HB2 -0.01 0.06 0.07 -0.04 1.64 1.73 1sjgA11 LEU 106 HB3 -0.02 -0.04 0.03 -0.04 1.64 1.57 1sjgA11 LEU 106 HG -0.01 -0.02 0.09 -0.04 1.64 1.67 1sjgA11 LEU 106 HD13 0.00 0.00 -0.13 -0.04 0.93 0.76 1sjgA11 LEU 106 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.82 1sjgA11 PRO 107 HA 0.07 -0.00 0.53 -0.51 4.44 4.53 1sjgA11 PRO 107 HB2 0.04 0.16 0.00 -0.04 2.28 2.44 1sjgA11 PRO 107 HB3 0.07 -0.06 0.16 -0.04 2.02 2.15 1sjgA11 PRO 107 HG2 0.06 0.35 0.19 -0.04 2.03 2.59 1sjgA11 PRO 107 HG3 0.10 -0.02 0.08 -0.04 2.03 2.15 1sjgA11 PRO 107 HD2 0.01 -0.07 0.26 -0.04 3.68 3.83 1sjgA11 PRO 107 HD3 0.02 0.13 0.28 -0.04 3.65 4.04 1sjgA11 ASN 108 H 0.06 0.01 0.23 -0.55 8.53 8.28 1sjgA11 ASN 108 HA 0.03 0.06 0.65 -0.75 4.76 4.75 1sjgA11 ASN 108 HB2 0.07 0.01 -0.03 -0.04 2.88 2.89 1sjgA11 ASN 108 HB3 0.05 -0.02 -0.02 -0.04 2.79 2.76 1sjgA11 ASN 108 HD21 0.09 -0.01 -0.19 -0.04 7.03 6.88 1sjgA11 ASN 108 HD22 0.06 0.03 -0.03 -0.04 7.74 7.77 1sjgA11 LYS 109 H 0.02 0.07 0.11 -0.55 8.42 8.06 1sjgA11 LYS 109 HA 0.01 0.02 0.24 -0.75 4.32 3.83 1sjgA11 LYS 109 HB2 0.03 0.15 -0.05 -0.04 1.87 1.96 1sjgA11 LYS 109 HB3 0.01 -0.18 0.22 -0.04 1.79 1.80 1sjgA11 LYS 109 HG2 0.01 0.01 0.06 -0.04 1.46 1.50 1sjgA11 LYS 109 HG3 0.02 -0.03 -0.03 -0.04 1.46 1.39 1sjgA11 LYS 109 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 1sjgA11 LYS 109 HD3 0.02 -0.06 -0.03 -0.04 1.68 1.58 1sjgA11 LYS 109 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 1sjgA11 LYS 109 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1sjgA11 ALA 110 H 0.00 0.07 0.09 -0.55 8.40 8.02 1sjgA11 ALA 110 HA 0.01 -0.01 0.38 -0.75 4.34 3.97 1sjgA11 ALA 110 HB3 -0.00 0.02 -0.11 -0.04 1.41 1.28 1sjgA11 HIS 111 H 0.07 0.40 0.26 -0.55 8.41 8.59 1sjgA11 HIS 111 HA -0.01 0.07 0.74 -0.75 4.63 4.67 1sjgA11 HIS 111 HB2 -0.02 0.01 -0.10 -0.04 3.26 3.10 1sjgA11 HIS 111 HB3 -0.03 -0.04 0.19 -0.04 3.20 3.28 1sjgA11 HIS 111 HD2 -0.01 0.01 0.01 -0.04 6.97 6.93 1sjgA11 HIS 111 HE1 -0.01 0.00 -0.42 -0.04 7.75 7.27 1sjgA11 SER 112 H -0.17 0.10 -0.16 -0.55 8.46 7.68 1sjgA11 SER 112 HA -0.01 0.23 0.51 -0.75 4.49 4.47 1sjgA11 SER 112 HB2 -0.10 -0.05 0.03 -0.04 3.95 3.80 1sjgA11 SER 112 HB3 -0.04 0.01 0.06 -0.04 3.93 3.92