============================================================================= 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 -7.669 -12.016 -6.798 -99.200 -91.000 TRP 13 1.040 -4.927 -5.037 13.537 -99.200 -91.000 TRP6 13 1.020 -6.615 -5.240 15.163 -99.200 -91.000 PHE 20 1.000 2.158 -7.423 6.266 -99.200 -91.000 HIS 36 0.900 -9.299 6.844 -0.680 -99.200 -91.000 TYR 41 0.840 -0.338 1.750 -2.242 -99.200 -91.000 HIS 47 0.900 10.517 9.806 -4.583 -99.200 -91.000 TYR 57 0.840 -4.732 5.875 5.458 -99.200 -91.000 HIS 67 0.900 7.380 11.692 -1.155 -99.200 -91.000 TRP 69 1.040 6.910 16.702 0.419 -99.200 -91.000 TRP6 69 1.020 6.130 18.909 0.231 -99.200 -91.000 PHE 71 1.000 1.393 7.396 -3.659 -99.200 -91.000 HIS 77 0.900 -0.852 10.567 -10.147 -99.200 -91.000 TYR 89 0.840 0.544 -5.417 -6.737 -99.200 -91.000 TYR 99 0.840 -7.271 -15.685 -1.208 -99.200 -91.000 HIS 111 0.900 10.144 -4.758 -6.882 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjgA12 MET 1 HA -0.07 0.00 0.21 -0.75 4.52 3.90 1sjgA12 MET 1 HB2 -0.03 -0.00 0.04 -0.04 2.15 2.13 1sjgA12 MET 1 HB3 0.02 -0.00 0.03 -0.04 2.03 2.04 1sjgA12 MET 1 HG2 -0.31 -0.08 -0.22 -0.04 2.63 1.98 1sjgA12 MET 1 HG3 -0.20 0.11 0.01 -0.04 2.56 2.44 1sjgA12 MET 1 HE3 -0.29 0.00 -0.03 -0.04 2.10 1.74 1sjgA12 SER 2 H -0.10 -0.00 0.11 -0.55 8.46 7.91 1sjgA12 SER 2 HA 0.01 0.24 0.61 -0.75 4.49 4.60 1sjgA12 SER 2 HB2 -0.01 0.06 -0.04 -0.04 3.95 3.93 1sjgA12 SER 2 HB3 -0.02 0.04 0.01 -0.04 3.93 3.92 1sjgA12 PHE 3 H -0.19 -0.10 0.09 -0.55 8.34 7.59 1sjgA12 PHE 3 HA -0.02 -0.00 0.18 -0.75 4.62 4.02 1sjgA12 PHE 3 HB2 -0.30 0.35 0.38 -0.04 3.15 3.53 1sjgA12 PHE 3 HB3 -0.30 -0.08 -0.10 -0.04 3.06 2.54 1sjgA12 PHE 3 HD2 -0.03 0.03 -0.42 -0.04 7.28 6.82 1sjgA12 PHE 3 HE2 -0.00 0.03 -0.28 -0.04 7.38 7.09 1sjgA12 PHE 3 HZ 0.00 0.00 -0.13 -0.04 7.32 7.15 1sjgA12 GLU 4 H 0.10 0.82 0.36 -0.55 8.60 9.33 1sjgA12 GLU 4 HA 0.15 0.18 0.77 -0.75 4.29 4.63 1sjgA12 GLU 4 HB2 0.01 0.03 0.16 -0.04 2.09 2.24 1sjgA12 GLU 4 HB3 0.02 0.02 0.07 -0.04 1.99 2.06 1sjgA12 GLU 4 HG2 -0.04 -0.12 0.09 -0.04 2.34 2.23 1sjgA12 GLU 4 HG3 -0.04 -0.11 0.07 -0.04 2.34 2.22 1sjgA12 LYS 5 H 0.16 0.17 0.18 -0.55 8.42 8.38 1sjgA12 LYS 5 HA -0.12 0.21 0.97 -0.75 4.32 4.63 1sjgA12 LYS 5 HB2 -0.36 0.01 0.07 -0.04 1.87 1.55 1sjgA12 LYS 5 HB3 -0.07 -0.02 0.15 -0.04 1.79 1.81 1sjgA12 LYS 5 HG2 -0.15 0.01 -0.44 -0.04 1.46 0.83 1sjgA12 LYS 5 HG3 -0.28 0.16 0.04 -0.04 1.46 1.33 1sjgA12 LYS 5 HD2 -0.27 -0.02 -0.04 -0.04 1.69 1.32 1sjgA12 LYS 5 HD3 -0.13 -0.00 -0.06 -0.04 1.68 1.45 1sjgA12 LYS 5 HE2 -0.13 0.01 -0.19 -0.04 2.99 2.64 1sjgA12 LYS 5 HE3 -0.19 0.05 -0.20 -0.04 2.99 2.61 1sjgA12 ILE 6 H -0.09 0.49 0.39 -0.55 8.25 8.48 1sjgA12 ILE 6 HA -0.08 0.18 0.94 -0.75 4.18 4.47 1sjgA12 ILE 6 HB -0.04 -0.04 -0.06 -0.04 1.89 1.71 1sjgA12 ILE 6 HG12 -0.00 -0.00 -0.17 -0.04 1.49 1.27 1sjgA12 ILE 6 HG13 -0.23 0.01 -0.22 -0.04 1.21 0.73 1sjgA12 ILE 6 HG23 -0.09 0.04 -0.07 -0.04 0.93 0.76 1sjgA12 ILE 6 HD13 0.02 -0.04 -0.26 -0.04 0.88 0.56 1sjgA12 CYS 7 H -0.18 0.28 0.26 -0.55 8.50 8.31 1sjgA12 CYS 7 HA -0.24 0.16 0.64 -0.75 4.58 4.39 1sjgA12 CYS 7 HB2 -0.36 -0.01 -0.14 -0.04 2.97 2.42 1sjgA12 CYS 7 HB3 -0.35 -0.08 0.15 -0.04 2.97 2.65 1sjgA12 SER 8 H -0.19 0.22 0.25 -0.55 8.46 8.19 1sjgA12 SER 8 HA -0.17 0.25 1.01 -0.75 4.49 4.83 1sjgA12 SER 8 HB2 -0.14 -0.10 0.07 -0.04 3.95 3.74 1sjgA12 SER 8 HB3 -0.14 0.14 0.10 -0.04 3.93 3.99 1sjgA12 LEU 9 H -0.18 0.91 0.34 -0.55 8.37 8.89 1sjgA12 LEU 9 HA -0.24 0.38 0.42 -0.75 4.35 4.16 1sjgA12 LEU 9 HB2 -0.18 0.03 0.10 -0.04 1.64 1.56 1sjgA12 LEU 9 HB3 -0.26 -0.09 0.09 -0.04 1.64 1.34 1sjgA12 LEU 9 HG -0.45 -0.02 0.00 -0.04 1.64 1.13 1sjgA12 LEU 9 HD13 -0.12 0.09 0.04 -0.04 0.93 0.90 1sjgA12 LEU 9 HD23 -0.16 0.00 -0.01 -0.04 0.89 0.67 1sjgA12 ASP 10 H -0.25 0.01 -0.40 -0.55 8.40 7.21 1sjgA12 ASP 10 HA -0.49 0.10 0.44 -0.75 4.63 3.93 1sjgA12 ASP 10 HB2 -0.15 -0.03 0.05 -0.04 2.71 2.54 1sjgA12 ASP 10 HB3 -0.11 -0.05 -0.02 -0.04 2.70 2.48 1sjgA12 ASP 11 H -0.15 0.41 -0.21 -0.55 8.40 7.90 1sjgA12 ASP 11 HA 0.22 0.18 0.81 -0.75 4.63 5.09 1sjgA12 ASP 11 HB2 -0.10 -0.05 0.14 -0.04 2.71 2.65 1sjgA12 ASP 11 HB3 0.07 0.01 0.01 -0.04 2.70 2.75 1sjgA12 ILE 12 H -0.11 0.40 0.09 -0.55 8.25 8.08 1sjgA12 ILE 12 HA 0.26 0.14 0.88 -0.75 4.18 4.70 1sjgA12 ILE 12 HB 0.05 0.00 -0.12 -0.04 1.89 1.78 1sjgA12 ILE 12 HG12 0.04 -0.07 -0.29 -0.04 1.49 1.13 1sjgA12 ILE 12 HG13 0.04 0.01 -0.46 -0.04 1.21 0.76 1sjgA12 ILE 12 HG23 -0.14 -0.02 -0.20 -0.04 0.93 0.54 1sjgA12 ILE 12 HD13 0.17 -0.01 -0.15 -0.04 0.88 0.85 1sjgA12 TRP 13 H 0.43 0.13 0.04 -0.55 7.97 8.01 1sjgA12 TRP 13 HA 0.02 0.22 0.58 -0.75 4.62 4.68 1sjgA12 TRP 13 HB2 0.04 -0.02 -0.04 -0.04 3.23 3.17 1sjgA12 TRP 13 HB3 0.03 -0.01 0.04 -0.04 3.23 3.24 1sjgA12 TRP 13 HD1 0.03 0.11 -0.40 -0.04 7.22 6.92 1sjgA12 TRP 13 HE1 0.02 0.20 -0.09 -0.04 10.20 10.28 1sjgA12 TRP 13 HE3 0.02 -0.04 0.00 -0.04 7.59 7.53 1sjgA12 TRP 13 HZ2 0.01 0.00 0.02 -0.04 7.44 7.43 1sjgA12 TRP 13 HZ3 0.01 -0.04 -0.01 -0.04 7.13 7.05 1sjgA12 TRP 13 HH2 0.00 -0.05 -0.01 -0.04 7.19 7.10 1sjgA12 VAL 14 H 0.26 0.13 0.11 -0.55 8.24 8.19 1sjgA12 VAL 14 HA 0.12 0.10 0.46 -0.75 4.13 4.06 1sjgA12 VAL 14 HB 0.09 0.01 0.06 -0.04 2.12 2.24 1sjgA12 VAL 14 HG13 0.16 -0.00 0.06 -0.04 0.97 1.14 1sjgA12 VAL 14 HG23 0.11 0.02 -0.16 -0.04 0.95 0.87 1sjgA12 GLY 15 H 0.16 0.76 0.26 -0.55 8.43 9.07 1sjgA12 GLY 15 HA2 0.45 -0.15 0.36 -0.51 4.01 4.16 1sjgA12 GLY 15 HA3 0.21 0.12 0.66 -0.51 4.01 4.49 1sjgA12 GLU 16 H 0.15 0.34 -0.14 -0.55 8.60 8.40 1sjgA12 GLU 16 HA 0.11 0.19 0.93 -0.75 4.29 4.76 1sjgA12 GLU 16 HB2 0.20 0.10 -0.06 -0.04 2.09 2.29 1sjgA12 GLU 16 HB3 0.13 -0.02 -0.05 -0.04 1.99 2.01 1sjgA12 GLU 16 HG2 0.07 0.05 -0.11 -0.04 2.34 2.31 1sjgA12 GLU 16 HG3 0.12 0.04 -0.43 -0.04 2.34 2.03 1sjgA12 MET 17 H 0.04 0.28 0.14 -0.55 8.47 8.39 1sjgA12 MET 17 HA 0.02 0.43 0.90 -0.75 4.52 5.12 1sjgA12 MET 17 HB2 -0.08 -0.03 -0.21 -0.04 2.15 1.78 1sjgA12 MET 17 HB3 -0.11 -0.08 -0.18 -0.04 2.03 1.63 1sjgA12 MET 17 HG2 -0.00 -0.07 -0.07 -0.04 2.63 2.45 1sjgA12 MET 17 HG3 -0.02 0.41 0.06 -0.04 2.56 2.97 1sjgA12 MET 17 HE3 0.05 0.00 -0.16 -0.04 2.10 1.95 1sjgA12 GLU 18 H 0.05 0.61 0.24 -0.55 8.60 8.95 1sjgA12 GLU 18 HA -0.13 0.08 0.62 -0.75 4.29 4.11 1sjgA12 GLU 18 HB2 -0.21 0.01 -0.05 -0.04 2.09 1.79 1sjgA12 GLU 18 HB3 -0.43 0.02 0.05 -0.04 1.99 1.58 1sjgA12 GLU 18 HG2 -0.06 0.06 -0.03 -0.04 2.34 2.27 1sjgA12 GLU 18 HG3 0.04 -0.08 -0.51 -0.04 2.34 1.75 1sjgA12 THR 19 H -0.26 0.05 0.13 -0.55 8.28 7.66 1sjgA12 THR 19 HA -0.13 0.21 0.79 -0.75 4.39 4.51 1sjgA12 THR 19 HB -0.17 -0.02 0.14 -0.04 4.32 4.23 1sjgA12 THR 19 HG23 -0.05 -0.00 -0.17 -0.04 1.22 0.96 1sjgA12 PHE 20 H 0.04 0.85 0.50 -0.55 8.34 9.17 1sjgA12 PHE 20 HA -0.01 0.11 0.68 -0.75 4.62 4.65 1sjgA12 PHE 20 HB2 -0.02 -0.04 -0.02 -0.04 3.15 3.03 1sjgA12 PHE 20 HB3 -0.02 0.08 0.06 -0.04 3.06 3.15 1sjgA12 PHE 20 HD2 -0.01 -0.01 -0.03 -0.04 7.28 7.19 1sjgA12 PHE 20 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 1sjgA12 PHE 20 HZ 0.04 0.04 -0.15 -0.04 7.32 7.20 1sjgA12 GLU 21 H 0.13 0.21 0.18 -0.55 8.60 8.58 1sjgA12 GLU 21 HA 0.03 0.31 1.29 -0.75 4.29 5.16 1sjgA12 GLU 21 HB2 0.01 0.02 -0.09 -0.04 2.09 1.99 1sjgA12 GLU 21 HB3 0.02 -0.07 -0.08 -0.04 1.99 1.82 1sjgA12 GLU 21 HG2 0.03 0.06 -0.08 -0.04 2.34 2.31 1sjgA12 GLU 21 HG3 0.02 0.02 -0.06 -0.04 2.34 2.29 1sjgA12 THR 22 H -0.03 0.64 0.33 -0.55 8.28 8.68 1sjgA12 THR 22 HA -0.01 0.25 0.61 -0.75 4.39 4.48 1sjgA12 THR 22 HB -0.05 -0.03 0.16 -0.04 4.32 4.37 1sjgA12 THR 22 HG23 -0.10 0.08 -0.02 -0.04 1.22 1.14 1sjgA12 SER 23 H -0.01 0.24 0.19 -0.55 8.46 8.33 1sjgA12 SER 23 HA -0.00 0.17 0.47 -0.75 4.49 4.37 1sjgA12 SER 23 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.97 1sjgA12 SER 23 HB3 0.00 0.06 0.14 -0.04 3.93 4.08 1sjgA12 ASP 24 H -0.03 -0.08 -0.40 -0.55 8.40 7.34 1sjgA12 ASP 24 HA -0.02 0.23 0.63 -0.75 4.63 4.72 1sjgA12 ASP 24 HB2 -0.04 -0.01 0.03 -0.04 2.71 2.66 1sjgA12 ASP 24 HB3 -0.06 -0.10 0.00 -0.04 2.70 2.50 1sjgA12 GLY 25 H -0.02 0.23 -0.38 -0.55 8.43 7.72 1sjgA12 GLY 25 HA2 -0.01 0.09 0.22 -0.51 4.01 3.79 1sjgA12 GLY 25 HA3 -0.01 0.21 0.72 -0.51 4.01 4.42 1sjgA12 THR 26 H -0.06 -0.09 0.03 -0.55 8.28 7.61 1sjgA12 THR 26 HA -0.14 0.23 0.80 -0.75 4.39 4.53 1sjgA12 THR 26 HB -0.16 -0.11 0.06 -0.04 4.32 4.06 1sjgA12 THR 26 HG23 -0.20 0.05 -0.11 -0.04 1.22 0.92 1sjgA12 GLU 27 H -0.17 0.23 0.17 -0.55 8.60 8.29 1sjgA12 GLU 27 HA -0.00 0.15 0.79 -0.75 4.29 4.48 1sjgA12 GLU 27 HB2 0.03 -0.05 0.19 -0.04 2.09 2.22 1sjgA12 GLU 27 HB3 0.04 -0.02 -0.01 -0.04 1.99 1.96 1sjgA12 GLU 27 HG2 0.09 0.01 0.00 -0.04 2.34 2.40 1sjgA12 GLU 27 HG3 0.03 0.02 -0.07 -0.04 2.34 2.29 1sjgA12 VAL 28 H 0.03 0.85 0.42 -0.55 8.24 9.00 1sjgA12 VAL 28 HA 0.10 0.08 0.91 -0.75 4.13 4.47 1sjgA12 VAL 28 HB 0.04 0.03 -0.08 -0.04 2.12 2.06 1sjgA12 VAL 28 HG13 0.16 0.03 -0.33 -0.04 0.97 0.78 1sjgA12 VAL 28 HG23 -0.13 0.00 -0.42 -0.04 0.95 0.37 1sjgA12 LEU 29 H 0.01 0.89 0.04 -0.55 8.37 8.77 1sjgA12 LEU 29 HA -0.05 0.06 0.78 -0.75 4.35 4.39 1sjgA12 LEU 29 HB2 -0.05 0.01 -0.01 -0.04 1.64 1.54 1sjgA12 LEU 29 HB3 -0.26 0.09 -0.01 -0.04 1.64 1.42 1sjgA12 LEU 29 HG -0.24 -0.01 -0.44 -0.04 1.64 0.91 1sjgA12 LEU 29 HD13 -0.08 0.03 -0.33 -0.04 0.93 0.50 1sjgA12 LEU 29 HD23 -0.04 0.01 -0.19 -0.04 0.89 0.63 1sjgA12 ILE 30 H 0.07 0.65 0.20 -0.55 8.25 8.62 1sjgA12 ILE 30 HA -0.02 0.20 0.94 -0.75 4.18 4.54 1sjgA12 ILE 30 HB 0.36 0.02 0.12 -0.04 1.89 2.35 1sjgA12 ILE 30 HG12 0.26 0.05 -0.15 -0.04 1.49 1.60 1sjgA12 ILE 30 HG13 0.07 -0.05 -0.14 -0.04 1.21 1.05 1sjgA12 ILE 30 HG23 0.01 -0.01 -0.27 -0.04 0.93 0.63 1sjgA12 ILE 30 HD13 0.04 0.00 -0.22 -0.04 0.88 0.66 1sjgA12 VAL 31 H -0.12 0.79 0.32 -0.55 8.24 8.68 1sjgA12 VAL 31 HA -0.07 0.22 0.97 -0.75 4.13 4.48 1sjgA12 VAL 31 HB -0.14 -0.01 0.10 -0.04 2.12 2.03 1sjgA12 VAL 31 HG13 -0.24 -0.03 -0.34 -0.04 0.97 0.32 1sjgA12 VAL 31 HG23 -0.34 0.03 -0.28 -0.04 0.95 0.32 1sjgA12 ASN 32 H -0.00 0.89 0.21 -0.55 8.53 9.08 1sjgA12 ASN 32 HA 0.02 0.09 1.06 -0.75 4.76 5.17 1sjgA12 ASN 32 HB2 0.03 -0.00 -0.17 -0.04 2.88 2.69 1sjgA12 ASN 32 HB3 0.07 0.20 0.04 -0.04 2.79 3.07 1sjgA12 ASN 32 HD21 0.05 -0.01 -0.56 -0.04 7.03 6.47 1sjgA12 ASN 32 HD22 0.02 0.01 -0.14 -0.04 7.74 7.59 1sjgA12 SER 33 H 0.04 0.49 -0.21 -0.55 8.46 8.24 1sjgA12 SER 33 HA -0.05 0.05 0.32 -0.75 4.49 4.07 1sjgA12 SER 33 HB2 0.16 0.25 -0.02 -0.04 3.95 4.30 1sjgA12 SER 33 HB3 0.25 -0.19 -0.02 -0.04 3.93 3.93 1sjgA12 GLU 34 H 0.54 0.15 0.15 -0.55 8.60 8.90 1sjgA12 GLU 34 HA 0.12 0.12 0.43 -0.75 4.29 4.21 1sjgA12 GLU 34 HB2 0.21 -0.00 0.12 -0.04 2.09 2.38 1sjgA12 GLU 34 HB3 0.07 0.10 0.18 -0.04 1.99 2.30 1sjgA12 GLU 34 HG2 0.08 0.00 -0.00 -0.04 2.34 2.38 1sjgA12 GLU 34 HG3 0.03 -0.00 0.02 -0.04 2.34 2.35 1sjgA12 GLU 35 H 0.14 0.06 0.08 -0.55 8.60 8.34 1sjgA12 GLU 35 HA -0.06 0.16 0.44 -0.75 4.29 4.08 1sjgA12 GLU 35 HB2 -0.13 0.09 0.06 -0.04 2.09 2.07 1sjgA12 GLU 35 HB3 -0.42 -0.07 0.15 -0.04 1.99 1.61 1sjgA12 GLU 35 HG2 -0.45 0.04 -0.18 -0.04 2.34 1.70 1sjgA12 GLU 35 HG3 -0.14 0.01 0.01 -0.04 2.34 2.19 1sjgA12 HIS 36 H 0.08 -0.05 -0.16 -0.55 8.41 7.73 1sjgA12 HIS 36 HA 0.07 0.18 0.45 -0.75 4.63 4.58 1sjgA12 HIS 36 HB2 0.12 0.06 -0.06 -0.04 3.26 3.34 1sjgA12 HIS 36 HB3 0.08 0.08 0.10 -0.04 3.20 3.42 1sjgA12 HIS 36 HD2 0.06 0.08 -0.08 -0.04 6.97 6.99 1sjgA12 HIS 36 HE1 0.12 0.15 0.09 -0.04 7.75 8.06 1sjgA12 GLY 37 H 0.11 0.07 -0.52 -0.55 8.43 7.55 1sjgA12 GLY 37 HA2 0.07 0.06 0.27 -0.51 4.01 3.90 1sjgA12 GLY 37 HA3 0.09 0.19 0.68 -0.51 4.01 4.46 1sjgA12 VAL 38 H 0.06 0.10 0.14 -0.55 8.24 7.99 1sjgA12 VAL 38 HA 0.04 -0.05 0.69 -0.75 4.13 4.05 1sjgA12 VAL 38 HB 0.03 -0.05 0.05 -0.04 2.12 2.11 1sjgA12 VAL 38 HG13 0.05 -0.01 -0.04 -0.04 0.97 0.92 1sjgA12 VAL 38 HG23 0.02 0.01 -0.20 -0.04 0.95 0.74 1sjgA12 LYS 39 H 0.02 0.85 0.44 -0.55 8.42 9.18 1sjgA12 LYS 39 HA 0.11 0.17 0.88 -0.75 4.32 4.73 1sjgA12 LYS 39 HB2 0.10 -0.09 0.05 -0.04 1.87 1.89 1sjgA12 LYS 39 HB3 0.30 -0.04 -0.09 -0.04 1.79 1.92 1sjgA12 LYS 39 HG2 0.14 0.06 -0.37 -0.04 1.46 1.25 1sjgA12 LYS 39 HG3 0.21 0.14 -0.05 -0.04 1.46 1.73 1sjgA12 LYS 39 HD2 0.16 -0.08 -0.06 -0.04 1.69 1.66 1sjgA12 LYS 39 HD3 0.12 0.14 -0.02 -0.04 1.68 1.88 1sjgA12 LYS 39 HE2 0.13 0.09 -0.08 -0.04 2.99 3.08 1sjgA12 LYS 39 HE3 0.06 0.04 0.03 -0.04 2.99 3.07 1sjgA12 ALA 40 H 0.13 0.30 0.13 -0.55 8.40 8.42 1sjgA12 ALA 40 HA -0.03 0.28 1.01 -0.75 4.34 4.85 1sjgA12 ALA 40 HB3 0.18 0.02 -0.05 -0.04 1.41 1.53 1sjgA12 TYR 41 H -0.22 0.56 0.18 -0.55 8.29 8.25 1sjgA12 TYR 41 HA -0.20 0.25 0.61 -0.75 4.56 4.47 1sjgA12 TYR 41 HB2 -0.04 -0.13 -0.16 -0.04 3.06 2.70 1sjgA12 TYR 41 HB3 -0.07 0.07 -0.33 -0.04 2.98 2.61 1sjgA12 TYR 41 HD2 0.01 0.07 -0.31 -0.04 7.15 6.86 1sjgA12 TYR 41 HE2 -0.04 0.01 -0.19 -0.04 6.85 6.59 1sjgA12 GLN 42 H 0.10 0.17 0.13 -0.55 8.47 8.31 1sjgA12 GLN 42 HA 0.19 0.13 0.47 -0.75 4.36 4.39 1sjgA12 GLN 42 HB2 0.12 -0.03 0.07 -0.04 2.15 2.26 1sjgA12 GLN 42 HB3 0.15 0.08 -0.02 -0.04 2.02 2.18 1sjgA12 GLN 42 HG2 0.12 0.05 0.14 -0.04 2.40 2.67 1sjgA12 GLN 42 HG3 0.14 0.09 0.17 -0.04 2.39 2.75 1sjgA12 GLN 42 HE21 0.05 0.02 0.11 -0.04 6.97 7.10 1sjgA12 GLN 42 HE22 -0.41 0.54 0.26 -0.04 7.69 8.04 1sjgA12 ALA 43 H 0.09 0.49 0.08 -0.55 8.40 8.52 1sjgA12 ALA 43 HA 0.02 0.06 0.22 -0.75 4.34 3.89 1sjgA12 ALA 43 HB3 0.03 -0.03 -0.30 -0.04 1.41 1.07 1sjgA12 MET 44 H 0.12 0.05 -0.09 -0.55 8.47 8.00 1sjgA12 MET 44 HA 0.04 0.08 0.78 -0.75 4.52 4.67 1sjgA12 MET 44 HB2 0.11 0.02 0.06 -0.04 2.15 2.30 1sjgA12 MET 44 HB3 0.04 0.11 0.09 -0.04 2.03 2.22 1sjgA12 MET 44 HG2 0.04 -0.00 0.01 -0.04 2.63 2.63 1sjgA12 MET 44 HG3 0.08 -0.12 -0.06 -0.04 2.56 2.42 1sjgA12 MET 44 HE3 0.08 0.01 0.02 -0.04 2.10 2.17 1sjgA12 CYS 45 H 0.03 0.03 0.14 -0.55 8.50 8.16 1sjgA12 CYS 45 HA -0.01 0.21 0.59 -0.75 4.58 4.62 1sjgA12 CYS 45 HB2 -0.00 0.02 0.05 -0.04 2.97 3.00 1sjgA12 CYS 45 HB3 0.01 0.06 -0.04 -0.04 2.97 2.96 1sjgA12 PRO 46 HA -0.07 0.28 0.38 -0.51 4.44 4.53 1sjgA12 PRO 46 HB2 -0.20 0.04 -0.02 -0.04 2.28 2.05 1sjgA12 PRO 46 HB3 -0.09 0.04 -0.22 -0.04 2.02 1.71 1sjgA12 PRO 46 HG2 -0.56 0.01 -0.06 -0.04 2.03 1.38 1sjgA12 PRO 46 HG3 -0.15 -0.01 0.01 -0.04 2.03 1.83 1sjgA12 PRO 46 HD2 -0.14 0.03 0.13 -0.04 3.68 3.65 1sjgA12 PRO 46 HD3 -0.06 0.13 0.15 -0.04 3.65 3.83 1sjgA12 HIS 47 H -0.09 -0.12 -0.73 -0.55 8.41 6.93 1sjgA12 HIS 47 HA -0.00 0.25 0.84 -0.75 4.63 4.96 1sjgA12 HIS 47 HB2 0.06 -0.14 0.09 -0.04 3.26 3.22 1sjgA12 HIS 47 HB3 0.03 0.07 0.06 -0.04 3.20 3.31 1sjgA12 HIS 47 HD2 0.08 -0.04 -0.01 -0.04 6.97 6.95 1sjgA12 HIS 47 HE1 -0.15 -0.00 -0.06 -0.04 7.75 7.50 1sjgA12 GLN 48 H 0.16 0.01 -0.07 -0.55 8.47 8.03 1sjgA12 GLN 48 HA 0.05 0.10 0.45 -0.75 4.36 4.20 1sjgA12 GLN 48 HB2 0.05 0.31 -0.08 -0.04 2.15 2.40 1sjgA12 GLN 48 HB3 0.06 -0.07 -0.03 -0.04 2.02 1.94 1sjgA12 GLN 48 HG2 0.03 -0.06 -0.20 -0.04 2.40 2.13 1sjgA12 GLN 48 HG3 0.02 0.03 0.02 -0.04 2.39 2.42 1sjgA12 GLN 48 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.87 1sjgA12 GLN 48 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 1sjgA12 GLU 49 H 0.04 0.31 0.14 -0.55 8.60 8.54 1sjgA12 GLU 49 HA 0.03 0.12 0.36 -0.75 4.29 4.04 1sjgA12 GLU 49 HB2 0.06 0.20 0.03 -0.04 2.09 2.34 1sjgA12 GLU 49 HB3 0.05 -0.12 -0.04 -0.04 1.99 1.84 1sjgA12 GLU 49 HG2 0.03 -0.13 -0.07 -0.04 2.34 2.13 1sjgA12 GLU 49 HG3 0.02 -0.01 -0.24 -0.04 2.34 2.07 1sjgA12 ILE 50 H 0.01 0.30 0.15 -0.55 8.25 8.16 1sjgA12 ILE 50 HA 0.01 0.15 0.93 -0.75 4.18 4.51 1sjgA12 ILE 50 HB -0.00 0.02 0.06 -0.04 1.89 1.93 1sjgA12 ILE 50 HG12 0.01 -0.04 0.07 -0.04 1.49 1.49 1sjgA12 ILE 50 HG13 0.00 0.04 -0.02 -0.04 1.21 1.19 1sjgA12 ILE 50 HG23 0.01 0.01 -0.08 -0.04 0.93 0.83 1sjgA12 ILE 50 HD13 0.00 0.02 -0.02 -0.04 0.88 0.84 1sjgA12 LEU 51 H -0.01 0.20 0.14 -0.55 8.37 8.16 1sjgA12 LEU 51 HA -0.04 0.02 0.34 -0.75 4.35 3.92 1sjgA12 LEU 51 HB2 -0.02 -0.00 -0.06 -0.04 1.64 1.52 1sjgA12 LEU 51 HB3 -0.01 0.27 0.10 -0.04 1.64 1.96 1sjgA12 LEU 51 HG -0.02 -0.01 0.20 -0.04 1.64 1.76 1sjgA12 LEU 51 HD13 -0.05 -0.01 0.08 -0.04 0.93 0.91 1sjgA12 LEU 51 HD23 -0.02 0.02 0.03 -0.04 0.89 0.88 1sjgA12 LEU 52 H -0.01 0.07 -0.44 -0.55 8.37 7.45 1sjgA12 LEU 52 HA -0.00 0.12 0.26 -0.75 4.35 3.98 1sjgA12 LEU 52 HB2 0.01 -0.16 0.07 -0.04 1.64 1.52 1sjgA12 LEU 52 HB3 0.02 -0.01 -0.12 -0.04 1.64 1.49 1sjgA12 LEU 52 HG -0.01 0.09 -0.26 -0.04 1.64 1.42 1sjgA12 LEU 52 HD13 0.02 0.07 0.02 -0.04 0.93 1.00 1sjgA12 LEU 52 HD23 0.00 0.05 -0.04 -0.04 0.89 0.86 1sjgA12 SER 53 H -0.03 -0.05 -0.60 -0.55 8.46 7.23 1sjgA12 SER 53 HA -0.04 0.09 0.13 -0.75 4.49 3.92 1sjgA12 SER 53 HB2 -0.10 -0.01 -0.03 -0.04 3.95 3.77 1sjgA12 SER 53 HB3 -0.08 0.00 0.03 -0.04 3.93 3.84 1sjgA12 GLU 54 H -0.03 0.25 -0.38 -0.55 8.60 7.89 1sjgA12 GLU 54 HA -0.01 0.26 0.66 -0.75 4.29 4.45 1sjgA12 GLU 54 HB2 -0.03 -0.10 0.05 -0.04 2.09 1.97 1sjgA12 GLU 54 HB3 -0.02 0.05 0.10 -0.04 1.99 2.07 1sjgA12 GLU 54 HG2 -0.01 0.06 0.18 -0.04 2.34 2.53 1sjgA12 GLU 54 HG3 -0.01 0.01 0.08 -0.04 2.34 2.38 1sjgA12 GLY 55 H -0.00 0.29 -0.52 -0.55 8.43 7.66 1sjgA12 GLY 55 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.82 1sjgA12 GLY 55 HA3 0.00 0.05 0.24 -0.51 4.01 3.79 1sjgA12 SER 56 H 0.04 0.41 0.13 -0.55 8.46 8.50 1sjgA12 SER 56 HA 0.06 0.07 0.24 -0.75 4.49 4.11 1sjgA12 SER 56 HB2 0.03 -0.08 0.01 -0.04 3.95 3.87 1sjgA12 SER 56 HB3 0.01 0.31 0.31 -0.04 3.93 4.52 1sjgA12 TYR 57 H 0.13 0.27 0.10 -0.55 8.29 8.24 1sjgA12 TYR 57 HA 0.06 0.16 0.93 -0.75 4.56 4.96 1sjgA12 TYR 57 HB2 0.06 0.01 -0.13 -0.04 3.06 2.96 1sjgA12 TYR 57 HB3 0.05 0.18 0.12 -0.04 2.98 3.29 1sjgA12 TYR 57 HD2 0.09 0.22 -0.25 -0.04 7.15 7.16 1sjgA12 TYR 57 HE2 0.11 -0.16 -0.20 -0.04 6.85 6.57 1sjgA12 GLU 58 H 0.01 0.76 0.19 -0.55 8.60 9.01 1sjgA12 GLU 58 HA -0.18 0.22 1.07 -0.75 4.29 4.65 1sjgA12 GLU 58 HB2 -0.03 0.05 -0.06 -0.04 2.09 2.00 1sjgA12 GLU 58 HB3 -0.03 0.00 0.17 -0.04 1.99 2.10 1sjgA12 GLU 58 HG2 -0.06 -0.06 -0.15 -0.04 2.34 2.03 1sjgA12 GLU 58 HG3 -0.06 0.04 0.03 -0.04 2.34 2.31 1sjgA12 GLY 59 H -0.35 0.29 0.05 -0.55 8.43 7.88 1sjgA12 GLY 59 HA2 -0.19 0.07 0.40 -0.51 4.01 3.78 1sjgA12 GLY 59 HA3 -0.13 0.09 0.32 -0.51 4.01 3.78 1sjgA12 GLY 60 H -0.08 0.57 0.55 -0.55 8.43 8.92 1sjgA12 GLY 60 HA2 0.26 0.03 0.58 -0.51 4.01 4.36 1sjgA12 GLY 60 HA3 0.09 0.04 0.32 -0.51 4.01 3.96 1sjgA12 VAL 61 H 0.04 0.47 0.14 -0.55 8.24 8.35 1sjgA12 VAL 61 HA 0.26 0.12 1.01 -0.75 4.13 4.77 1sjgA12 VAL 61 HB 0.09 0.05 0.19 -0.04 2.12 2.41 1sjgA12 VAL 61 HG13 0.16 0.06 -0.03 -0.04 0.97 1.12 1sjgA12 VAL 61 HG23 0.11 -0.02 -0.08 -0.04 0.95 0.92 1sjgA12 ILE 62 H 0.33 0.26 0.15 -0.55 8.25 8.45 1sjgA12 ILE 62 HA 0.34 0.20 1.11 -0.75 4.18 5.08 1sjgA12 ILE 62 HB 0.14 0.12 -0.02 -0.04 1.89 2.09 1sjgA12 ILE 62 HG12 0.28 0.03 -0.20 -0.04 1.49 1.56 1sjgA12 ILE 62 HG13 0.40 -0.06 -0.14 -0.04 1.21 1.37 1sjgA12 ILE 62 HG23 0.10 -0.01 -0.17 -0.04 0.93 0.81 1sjgA12 ILE 62 HD13 -0.21 0.00 -0.40 -0.04 0.88 0.23 1sjgA12 THR 63 H 0.13 0.91 0.36 -0.55 8.28 9.13 1sjgA12 THR 63 HA 0.05 0.24 1.03 -0.75 4.39 4.96 1sjgA12 THR 63 HB 0.03 -0.04 0.06 -0.04 4.32 4.33 1sjgA12 THR 63 HG23 -0.05 0.10 -0.02 -0.04 1.22 1.21 1sjgA12 CYS 64 H -0.10 0.18 0.09 -0.55 8.50 8.12 1sjgA12 CYS 64 HA -0.02 0.14 0.53 -0.75 4.58 4.47 1sjgA12 CYS 64 HB2 -0.01 0.03 0.02 -0.04 2.97 2.97 1sjgA12 CYS 64 HB3 -0.04 0.14 0.05 -0.04 2.97 3.07 1sjgA12 ARG 65 H 0.00 0.09 0.17 -0.55 8.46 8.18 1sjgA12 ARG 65 HA -0.01 0.19 0.37 -0.75 4.34 4.13 1sjgA12 ARG 65 HB2 -0.00 0.13 0.18 -0.04 1.90 2.17 1sjgA12 ARG 65 HB3 0.01 -0.15 0.07 -0.04 1.80 1.68 1sjgA12 ARG 65 HG2 -0.01 0.08 0.02 -0.04 1.67 1.72 1sjgA12 ARG 65 HG3 -0.00 0.06 -0.09 -0.04 1.67 1.60 1sjgA12 ARG 65 HD2 0.01 -0.07 -0.17 -0.04 3.22 2.95 1sjgA12 ARG 65 HD3 0.00 0.05 -0.20 -0.04 3.22 3.03 1sjgA12 ALA 66 H 0.04 -0.10 -0.18 -0.55 8.40 7.62 1sjgA12 ALA 66 HA 0.04 0.21 0.61 -0.75 4.34 4.44 1sjgA12 ALA 66 HB3 0.08 -0.04 0.08 -0.04 1.41 1.49 1sjgA12 HIS 67 H 0.19 -0.03 -0.04 -0.55 8.41 7.99 1sjgA12 HIS 67 HA 0.12 0.20 0.85 -0.75 4.63 5.04 1sjgA12 HIS 67 HB2 0.08 0.06 0.02 -0.04 3.26 3.38 1sjgA12 HIS 67 HB3 -0.05 -0.07 0.07 -0.04 3.20 3.10 1sjgA12 HIS 67 HD2 0.30 0.03 -0.17 -0.04 6.97 7.09 1sjgA12 HIS 67 HE1 0.25 -0.03 -0.07 -0.04 7.75 7.85 1sjgA12 LEU 68 H 0.05 0.20 0.02 -0.55 8.37 8.10 1sjgA12 LEU 68 HA -0.12 0.22 0.63 -0.75 4.35 4.32 1sjgA12 LEU 68 HB2 -0.20 -0.06 0.19 -0.04 1.64 1.53 1sjgA12 LEU 68 HB3 -0.18 -0.03 0.04 -0.04 1.64 1.43 1sjgA12 LEU 68 HG -0.06 0.12 -0.10 -0.04 1.64 1.55 1sjgA12 LEU 68 HD13 -0.03 0.00 -0.07 -0.04 0.93 0.79 1sjgA12 LEU 68 HD23 -0.08 -0.02 -0.00 -0.04 0.89 0.75 1sjgA12 TRP 69 H -0.13 0.38 0.15 -0.55 7.97 7.81 1sjgA12 TRP 69 HA 0.01 0.13 0.57 -0.75 4.62 4.57 1sjgA12 TRP 69 HB2 0.20 0.10 -0.04 -0.04 3.23 3.46 1sjgA12 TRP 69 HB3 0.13 -0.19 0.23 -0.04 3.23 3.37 1sjgA12 TRP 69 HD1 0.25 -0.16 -0.45 -0.04 7.22 6.82 1sjgA12 TRP 69 HE1 0.05 -0.03 -0.07 -0.04 10.20 10.11 1sjgA12 TRP 69 HE3 0.05 -0.06 0.07 -0.04 7.59 7.60 1sjgA12 TRP 69 HZ2 0.02 -0.01 -0.01 -0.04 7.44 7.39 1sjgA12 TRP 69 HZ3 0.03 -0.02 0.01 -0.04 7.13 7.10 1sjgA12 TRP 69 HH2 0.02 -0.01 -0.00 -0.04 7.19 7.15 1sjgA12 THR 70 H 0.45 0.14 0.19 -0.55 8.28 8.52 1sjgA12 THR 70 HA 0.19 0.25 0.68 -0.75 4.39 4.75 1sjgA12 THR 70 HB 0.15 0.01 -0.00 -0.04 4.32 4.44 1sjgA12 THR 70 HG23 0.13 0.02 -0.08 -0.04 1.22 1.24 1sjgA12 PHE 71 H 0.27 0.45 0.32 -0.55 8.34 8.82 1sjgA12 PHE 71 HA 0.06 -0.18 0.89 -0.75 4.62 4.64 1sjgA12 PHE 71 HB2 0.12 0.02 -0.17 -0.04 3.15 3.09 1sjgA12 PHE 71 HB3 0.09 0.14 0.02 -0.04 3.06 3.27 1sjgA12 PHE 71 HD2 0.03 -0.04 -0.35 -0.04 7.28 6.88 1sjgA12 PHE 71 HE2 -0.27 -0.02 -0.31 -0.04 7.38 6.73 1sjgA12 PHE 71 HZ -0.22 0.07 -0.22 -0.04 7.32 6.91 1sjgA12 ASN 72 H -0.61 0.71 0.27 -0.55 8.53 8.35 1sjgA12 ASN 72 HA 0.04 0.10 0.64 -0.75 4.76 4.79 1sjgA12 ASN 72 HB2 -0.11 0.09 0.06 -0.04 2.88 2.88 1sjgA12 ASN 72 HB3 -0.22 -0.03 0.31 -0.04 2.79 2.81 1sjgA12 ASN 72 HD21 -0.03 0.10 0.01 -0.04 7.03 7.06 1sjgA12 ASN 72 HD22 -0.04 0.05 0.01 -0.04 7.74 7.72 1sjgA12 ASP 73 H 0.18 0.41 0.39 -0.55 8.40 8.83 1sjgA12 ASP 73 HA 0.24 0.09 0.29 -0.75 4.63 4.50 1sjgA12 ASP 73 HB2 0.39 -0.12 -0.16 -0.04 2.71 2.78 1sjgA12 ASP 73 HB3 0.44 0.40 -0.01 -0.04 2.70 3.49 1sjgA12 GLY 74 H -0.20 -0.05 -0.34 -0.55 8.43 7.30 1sjgA12 GLY 74 HA2 -0.51 0.25 0.70 -0.51 4.01 3.95 1sjgA12 GLY 74 HA3 -0.76 0.02 0.26 -0.51 4.01 3.02 1sjgA12 THR 75 H -0.15 -0.06 -0.05 -0.55 8.28 7.48 1sjgA12 THR 75 HA -0.08 0.27 0.83 -0.75 4.39 4.66 1sjgA12 THR 75 HB -0.09 0.06 0.05 -0.04 4.32 4.30 1sjgA12 THR 75 HG23 -0.09 0.00 -0.07 -0.04 1.22 1.03 1sjgA12 GLY 76 H -0.14 0.30 0.09 -0.55 8.43 8.13 1sjgA12 GLY 76 HA2 -0.16 0.01 0.28 -0.51 4.01 3.63 1sjgA12 GLY 76 HA3 -0.14 0.26 0.77 -0.51 4.01 4.39 1sjgA12 HIS 77 H -0.24 -0.04 -0.00 -0.55 8.41 7.58 1sjgA12 HIS 77 HA -0.31 0.15 0.97 -0.75 4.63 4.69 1sjgA12 HIS 77 HB2 -0.17 0.03 -0.05 -0.04 3.26 3.03 1sjgA12 HIS 77 HB3 -0.23 -0.11 0.07 -0.04 3.20 2.88 1sjgA12 HIS 77 HD2 -0.10 -0.07 0.01 -0.04 6.97 6.76 1sjgA12 HIS 77 HE1 -0.07 -0.12 0.05 -0.04 7.75 7.56 1sjgA12 GLY 78 H -0.71 0.85 0.33 -0.55 8.43 8.35 1sjgA12 GLY 78 HA2 -0.82 -0.14 0.62 -0.51 4.01 3.16 1sjgA12 GLY 78 HA3 -0.25 0.23 0.30 -0.51 4.01 3.77 1sjgA12 ILE 79 H -0.03 0.33 0.25 -0.55 8.25 8.25 1sjgA12 ILE 79 HA -0.06 0.18 0.83 -0.75 4.18 4.38 1sjgA12 ILE 79 HB 0.10 0.09 -0.07 -0.04 1.89 1.96 1sjgA12 ILE 79 HG12 -0.02 -0.15 -0.33 -0.04 1.49 0.95 1sjgA12 ILE 79 HG13 0.06 -0.00 -0.20 -0.04 1.21 1.03 1sjgA12 ILE 79 HG23 0.06 -0.00 -0.10 -0.04 0.93 0.84 1sjgA12 ILE 79 HD13 -0.00 0.03 -0.10 -0.04 0.88 0.76 1sjgA12 ASN 80 H 0.11 0.64 0.13 -0.55 8.53 8.86 1sjgA12 ASN 80 HA -0.10 -0.07 0.57 -0.75 4.76 4.41 1sjgA12 ASN 80 HB2 -0.03 0.08 -0.10 -0.04 2.88 2.79 1sjgA12 ASN 80 HB3 0.06 -0.08 0.16 -0.04 2.79 2.89 1sjgA12 ASN 80 HD21 -1.31 -0.02 -0.14 -0.04 7.03 5.52 1sjgA12 ASN 80 HD22 -1.37 0.01 -0.08 -0.04 7.74 6.25 1sjgA12 PRO 81 HA -0.17 0.11 0.35 -0.51 4.44 4.23 1sjgA12 PRO 81 HB2 -0.09 -0.08 -0.02 -0.04 2.28 2.05 1sjgA12 PRO 81 HB3 -0.15 0.09 0.08 -0.04 2.02 2.00 1sjgA12 PRO 81 HG2 -0.09 0.05 0.05 -0.04 2.03 2.00 1sjgA12 PRO 81 HG3 -0.30 0.08 0.03 -0.04 2.03 1.80 1sjgA12 PRO 81 HD2 -0.12 0.02 0.21 -0.04 3.68 3.75 1sjgA12 PRO 81 HD3 -0.55 0.19 0.37 -0.04 3.65 3.61 1sjgA12 ASP 82 H -0.11 0.22 0.01 -0.55 8.40 7.97 1sjgA12 ASP 82 HA -0.35 0.28 0.20 -0.75 4.63 4.01 1sjgA12 ASP 82 HB2 -0.02 0.04 0.12 -0.04 2.71 2.81 1sjgA12 ASP 82 HB3 -0.07 0.18 0.09 -0.04 2.70 2.86 1sjgA12 ASP 83 H -0.11 -0.09 -0.39 -0.55 8.40 7.27 1sjgA12 ASP 83 HA -0.04 0.08 0.34 -0.75 4.63 4.26 1sjgA12 ASP 83 HB2 -0.05 -0.03 0.05 -0.04 2.71 2.64 1sjgA12 ASP 83 HB3 -0.06 -0.03 -0.04 -0.04 2.70 2.54 1sjgA12 CYS 84 H -0.12 0.20 -0.52 -0.55 8.50 7.51 1sjgA12 CYS 84 HA -0.06 0.10 0.50 -0.75 4.58 4.37 1sjgA12 CYS 84 HB2 0.06 0.07 -0.02 -0.04 2.97 3.04 1sjgA12 CYS 84 HB3 -0.03 -0.03 0.00 -0.04 2.97 2.88 1sjgA12 CYS 85 H 0.02 0.21 0.22 -0.55 8.50 8.41 1sjgA12 CYS 85 HA 0.09 0.09 0.53 -0.75 4.58 4.54 1sjgA12 CYS 85 HB2 0.04 0.12 0.07 -0.04 2.97 3.16 1sjgA12 CYS 85 HB3 0.09 0.05 0.19 -0.04 2.97 3.26 1sjgA12 LEU 86 H 0.13 1.00 0.36 -0.55 8.37 9.30 1sjgA12 LEU 86 HA 0.03 -0.05 0.85 -0.75 4.35 4.42 1sjgA12 LEU 86 HB2 -0.11 0.05 0.02 -0.04 1.64 1.56 1sjgA12 LEU 86 HB3 0.08 -0.07 -0.02 -0.04 1.64 1.59 1sjgA12 LEU 86 HG 0.04 -0.02 -0.03 -0.04 1.64 1.59 1sjgA12 LEU 86 HD13 -0.06 -0.04 -0.43 -0.04 0.93 0.37 1sjgA12 LEU 86 HD23 0.08 0.04 -0.22 -0.04 0.89 0.75 1sjgA12 ALA 87 H -0.04 -0.04 0.23 -0.55 8.40 8.01 1sjgA12 ALA 87 HA -0.08 0.15 0.58 -0.75 4.34 4.24 1sjgA12 ALA 87 HB3 -0.11 -0.00 0.11 -0.04 1.41 1.36 1sjgA12 GLU 88 H -0.08 0.18 0.25 -0.55 8.60 8.40 1sjgA12 GLU 88 HA -0.08 0.24 0.92 -0.75 4.29 4.61 1sjgA12 GLU 88 HB2 0.11 0.01 0.05 -0.04 2.09 2.22 1sjgA12 GLU 88 HB3 0.10 -0.03 -0.03 -0.04 1.99 1.99 1sjgA12 GLU 88 HG2 -0.02 -0.02 0.13 -0.04 2.34 2.39 1sjgA12 GLU 88 HG3 0.02 -0.02 -0.11 -0.04 2.34 2.18 1sjgA12 TYR 89 H 0.03 0.83 0.40 -0.55 8.29 9.00 1sjgA12 TYR 89 HA 0.00 0.18 0.80 -0.75 4.56 4.78 1sjgA12 TYR 89 HB2 0.02 -0.15 -0.07 -0.04 3.06 2.82 1sjgA12 TYR 89 HB3 -0.04 0.36 0.01 -0.04 2.98 3.26 1sjgA12 TYR 89 HD2 -0.00 0.01 -0.20 -0.04 7.15 6.92 1sjgA12 TYR 89 HE2 0.00 0.04 -0.25 -0.04 6.85 6.61 1sjgA12 PRO 90 HA 0.13 0.07 0.53 -0.51 4.44 4.67 1sjgA12 PRO 90 HB2 0.08 -0.07 0.09 -0.04 2.28 2.34 1sjgA12 PRO 90 HB3 0.18 0.05 0.06 -0.04 2.02 2.27 1sjgA12 PRO 90 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 1sjgA12 PRO 90 HG3 0.06 0.07 0.07 -0.04 2.03 2.19 1sjgA12 PRO 90 HD2 0.01 0.18 0.26 -0.04 3.68 4.09 1sjgA12 PRO 90 HD3 0.07 0.22 0.23 -0.04 3.65 4.13 1sjgA12 VAL 91 H 0.16 0.25 0.24 -0.55 8.24 8.34 1sjgA12 VAL 91 HA 0.26 0.19 1.09 -0.75 4.13 4.91 1sjgA12 VAL 91 HB 0.13 -0.03 -0.15 -0.04 2.12 2.03 1sjgA12 VAL 91 HG13 0.10 -0.01 -0.08 -0.04 0.97 0.94 1sjgA12 VAL 91 HG23 0.08 0.01 -0.29 -0.04 0.95 0.71 1sjgA12 GLU 92 H 0.21 0.77 0.27 -0.55 8.60 9.30 1sjgA12 GLU 92 HA 0.05 0.16 0.89 -0.75 4.29 4.63 1sjgA12 GLU 92 HB2 0.09 -0.10 0.18 -0.04 2.09 2.22 1sjgA12 GLU 92 HB3 -0.02 0.02 -0.06 -0.04 1.99 1.89 1sjgA12 GLU 92 HG2 -0.08 -0.03 -0.27 -0.04 2.34 1.91 1sjgA12 GLU 92 HG3 -0.57 0.02 -0.10 -0.04 2.34 1.65 1sjgA12 VAL 93 H 0.02 0.25 0.11 -0.55 8.24 8.08 1sjgA12 VAL 93 HA -0.02 0.29 1.12 -0.75 4.13 4.77 1sjgA12 VAL 93 HB -0.00 -0.01 -0.09 -0.04 2.12 1.97 1sjgA12 VAL 93 HG13 0.01 0.00 0.11 -0.04 0.97 1.06 1sjgA12 VAL 93 HG23 -0.04 -0.00 -0.21 -0.04 0.95 0.65 1sjgA12 LYS 94 H -0.04 0.72 0.13 -0.55 8.42 8.68 1sjgA12 LYS 94 HA -0.02 0.17 0.98 -0.75 4.32 4.69 1sjgA12 LYS 94 HB2 -0.02 -0.01 0.04 -0.04 1.87 1.84 1sjgA12 LYS 94 HB3 -0.01 0.03 -0.14 -0.04 1.79 1.62 1sjgA12 LYS 94 HG2 -0.02 -0.06 0.01 -0.04 1.46 1.35 1sjgA12 LYS 94 HG3 0.02 0.02 -0.04 -0.04 1.46 1.42 1sjgA12 LYS 94 HD2 0.04 -0.03 -0.16 -0.04 1.69 1.51 1sjgA12 LYS 94 HD3 -0.05 0.27 0.19 -0.04 1.68 2.06 1sjgA12 LYS 94 HE2 0.29 0.02 -0.08 -0.04 2.99 3.18 1sjgA12 LYS 94 HE3 -0.19 -0.05 -0.22 -0.04 2.99 2.49 1sjgA12 GLY 95 H -0.03 0.20 0.09 -0.55 8.43 8.15 1sjgA12 GLY 95 HA2 -0.05 0.07 0.37 -0.51 4.01 3.90 1sjgA12 GLY 95 HA3 -0.05 0.02 0.66 -0.51 4.01 4.12 1sjgA12 ASP 96 H -0.08 0.17 0.31 -0.55 8.40 8.25 1sjgA12 ASP 96 HA -0.13 0.22 0.81 -0.75 4.63 4.77 1sjgA12 ASP 96 HB2 -0.11 0.06 0.04 -0.04 2.71 2.66 1sjgA12 ASP 96 HB3 -0.11 0.05 0.07 -0.04 2.70 2.67 1sjgA12 ASP 97 H -0.10 0.46 0.09 -0.55 8.40 8.30 1sjgA12 ASP 97 HA -0.16 0.07 0.64 -0.75 4.63 4.43 1sjgA12 ASP 97 HB2 -0.13 -0.07 0.09 -0.04 2.71 2.55 1sjgA12 ASP 97 HB3 -0.14 0.12 0.19 -0.04 2.70 2.83 1sjgA12 ILE 98 H -0.21 0.44 0.40 -0.55 8.25 8.32 1sjgA12 ILE 98 HA -0.07 0.40 1.17 -0.75 4.18 4.93 1sjgA12 ILE 98 HB -0.13 0.02 -0.00 -0.04 1.89 1.74 1sjgA12 ILE 98 HG12 -0.06 0.04 -0.20 -0.04 1.49 1.23 1sjgA12 ILE 98 HG13 -0.11 -0.10 -0.53 -0.04 1.21 0.43 1sjgA12 ILE 98 HG23 -0.02 -0.01 -0.32 -0.04 0.93 0.53 1sjgA12 ILE 98 HD13 -0.08 -0.00 -0.27 -0.04 0.88 0.48 1sjgA12 TYR 99 H 0.08 0.70 0.34 -0.55 8.29 8.85 1sjgA12 TYR 99 HA 0.04 0.19 0.97 -0.75 4.56 5.00 1sjgA12 TYR 99 HB2 0.03 -0.02 0.06 -0.04 3.06 3.09 1sjgA12 TYR 99 HB3 0.28 -0.04 -0.21 -0.04 2.98 2.97 1sjgA12 TYR 99 HD2 -0.01 -0.06 -0.46 -0.04 7.15 6.58 1sjgA12 TYR 99 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.71 1sjgA12 VAL 100 H 0.22 0.81 0.34 -0.55 8.24 9.05 1sjgA12 VAL 100 HA 0.19 0.30 0.85 -0.75 4.13 4.72 1sjgA12 VAL 100 HB 0.02 0.06 -0.12 -0.04 2.12 2.03 1sjgA12 VAL 100 HG13 0.06 -0.00 -0.29 -0.04 0.97 0.70 1sjgA12 VAL 100 HG23 -0.04 -0.02 -0.08 -0.04 0.95 0.77 1sjgA12 SER 101 H -0.11 0.79 0.15 -0.55 8.46 8.74 1sjgA12 SER 101 HA -0.27 -0.06 1.34 -0.75 4.49 4.75 1sjgA12 SER 101 HB2 -1.99 0.03 -0.01 -0.04 3.95 1.94 1sjgA12 SER 101 HB3 -0.71 0.13 0.15 -0.04 3.93 3.46 1sjgA12 THR 102 H -0.23 0.05 0.13 -0.55 8.28 7.69 1sjgA12 THR 102 HA -0.49 0.27 0.75 -0.75 4.39 4.17 1sjgA12 THR 102 HB -0.37 0.08 -0.02 -0.04 4.32 3.97 1sjgA12 THR 102 HG23 -0.83 0.01 -0.19 -0.04 1.22 0.16 1sjgA12 LYS 103 H -0.15 -0.11 0.12 -0.55 8.42 7.73 1sjgA12 LYS 103 HA -0.06 0.10 0.43 -0.75 4.32 4.04 1sjgA12 LYS 103 HB2 -0.07 -0.02 0.14 -0.04 1.87 1.88 1sjgA12 LYS 103 HB3 -0.08 -0.17 0.22 -0.04 1.79 1.71 1sjgA12 LYS 103 HG2 -0.04 0.03 0.00 -0.04 1.46 1.41 1sjgA12 LYS 103 HG3 -0.04 0.10 -0.15 -0.04 1.46 1.33 1sjgA12 LYS 103 HD2 -0.03 -0.01 0.04 -0.04 1.69 1.65 1sjgA12 LYS 103 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.59 1sjgA12 LYS 103 HE2 -0.02 0.04 -0.04 -0.04 2.99 2.93 1sjgA12 LYS 103 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 1sjgA12 GLY 104 H -0.02 0.20 0.13 -0.55 8.43 8.21 1sjgA12 GLY 104 HA2 -0.01 0.01 0.32 -0.51 4.01 3.82 1sjgA12 GLY 104 HA3 -0.03 0.21 0.83 -0.51 4.01 4.51 1sjgA12 ILE 105 H 0.04 0.41 -0.18 -0.55 8.25 7.97 1sjgA12 ILE 105 HA 0.04 0.12 0.83 -0.75 4.18 4.41 1sjgA12 ILE 105 HB 0.34 0.01 0.08 -0.04 1.89 2.28 1sjgA12 ILE 105 HG12 0.08 0.09 0.05 -0.04 1.49 1.67 1sjgA12 ILE 105 HG13 0.03 -0.00 -0.08 -0.04 1.21 1.12 1sjgA12 ILE 105 HG23 -0.02 0.02 -0.26 -0.04 0.93 0.63 1sjgA12 ILE 105 HD13 0.02 0.00 -0.14 -0.04 0.88 0.72 1sjgA12 LEU 106 H 0.03 0.15 0.16 -0.55 8.37 8.17 1sjgA12 LEU 106 HA 0.06 0.10 0.58 -0.75 4.35 4.33 1sjgA12 LEU 106 HB2 0.02 -0.01 0.12 -0.04 1.64 1.72 1sjgA12 LEU 106 HB3 0.02 -0.02 0.14 -0.04 1.64 1.74 1sjgA12 LEU 106 HG 0.03 -0.04 0.05 -0.04 1.64 1.64 1sjgA12 LEU 106 HD13 0.02 -0.02 0.02 -0.04 0.93 0.90 1sjgA12 LEU 106 HD23 0.04 0.01 -0.03 -0.04 0.89 0.88 1sjgA12 PRO 107 HA 0.06 -0.05 0.48 -0.51 4.44 4.42 1sjgA12 PRO 107 HB2 0.14 0.19 0.07 -0.04 2.28 2.64 1sjgA12 PRO 107 HB3 0.11 -0.06 0.19 -0.04 2.02 2.22 1sjgA12 PRO 107 HG2 0.11 0.06 0.13 -0.04 2.03 2.29 1sjgA12 PRO 107 HG3 0.05 -0.01 0.12 -0.04 2.03 2.15 1sjgA12 PRO 107 HD2 0.07 0.03 0.29 -0.04 3.68 4.03 1sjgA12 PRO 107 HD3 0.11 0.21 0.26 -0.04 3.65 4.19 1sjgA12 ASN 108 H 0.02 -0.06 0.30 -0.55 8.53 8.24 1sjgA12 ASN 108 HA 0.02 0.25 0.58 -0.75 4.76 4.86 1sjgA12 ASN 108 HB2 -0.01 0.02 0.18 -0.04 2.88 3.03 1sjgA12 ASN 108 HB3 0.02 -0.07 0.23 -0.04 2.79 2.92 1sjgA12 ASN 108 HD21 -0.00 -0.02 -0.30 -0.04 7.03 6.67 1sjgA12 ASN 108 HD22 0.01 0.05 -0.14 -0.04 7.74 7.63 1sjgA12 LYS 109 H 0.01 0.19 0.17 -0.55 8.42 8.24 1sjgA12 LYS 109 HA 0.01 0.15 0.15 -0.75 4.32 3.88 1sjgA12 LYS 109 HB2 -0.02 -0.01 0.08 -0.04 1.87 1.88 1sjgA12 LYS 109 HB3 -0.02 0.04 0.09 -0.04 1.79 1.87 1sjgA12 LYS 109 HG2 -0.00 0.04 0.05 -0.04 1.46 1.51 1sjgA12 LYS 109 HG3 -0.00 -0.03 0.12 -0.04 1.46 1.51 1sjgA12 LYS 109 HD2 -0.01 0.01 0.03 -0.04 1.69 1.67 1sjgA12 LYS 109 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1sjgA12 LYS 109 HE2 -0.01 0.02 0.05 -0.04 2.99 3.01 1sjgA12 LYS 109 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92 1sjgA12 ALA 110 H 0.02 -0.03 -0.80 -0.55 8.40 7.05 1sjgA12 ALA 110 HA -0.02 -0.04 0.27 -0.75 4.34 3.79 1sjgA12 ALA 110 HB3 0.04 0.05 0.09 -0.04 1.41 1.55 1sjgA12 HIS 111 H 0.11 0.50 -0.25 -0.55 8.41 8.23 1sjgA12 HIS 111 HA 0.02 0.15 0.90 -0.75 4.63 4.95 1sjgA12 HIS 111 HB2 0.06 -0.10 0.04 -0.04 3.26 3.22 1sjgA12 HIS 111 HB3 0.05 0.04 0.17 -0.04 3.20 3.42 1sjgA12 HIS 111 HD2 0.03 -0.08 0.06 -0.04 6.97 6.94 1sjgA12 HIS 111 HE1 0.02 0.03 -0.01 -0.04 7.75 7.75 1sjgA12 SER 112 H -0.20 0.27 -0.08 -0.55 8.46 7.91 1sjgA12 SER 112 HA -0.07 0.26 0.74 -0.75 4.49 4.66 1sjgA12 SER 112 HB2 -0.08 0.00 0.04 -0.04 3.95 3.87 1sjgA12 SER 112 HB3 -0.06 -0.02 0.04 -0.04 3.93 3.85