============================================================================= 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 -8.124 -12.003 -6.096 -99.200 -91.000 TRP 13 1.040 -6.776 -5.871 13.949 -99.200 -91.000 TRP6 13 1.020 -8.655 -6.555 15.193 -99.200 -91.000 PHE 20 1.000 1.491 -7.515 5.503 -99.200 -91.000 HIS 36 0.900 -9.949 5.773 -0.361 -99.200 -91.000 TYR 41 0.840 -1.934 1.986 -1.527 -99.200 -91.000 HIS 47 0.900 12.801 8.750 -2.620 -99.200 -91.000 TYR 57 0.840 -4.644 6.591 3.413 -99.200 -91.000 HIS 67 0.900 13.573 9.890 2.099 -99.200 -91.000 TRP 69 1.040 4.397 17.323 -1.241 -99.200 -91.000 TRP6 69 1.020 5.210 19.452 -0.646 -99.200 -91.000 PHE 71 1.000 3.121 7.627 -2.498 -99.200 -91.000 HIS 77 0.900 -4.427 10.764 -8.650 -99.200 -91.000 TYR 89 0.840 -1.133 -5.093 -6.671 -99.200 -91.000 TYR 99 0.840 -6.933 -16.004 -1.603 -99.200 -91.000 HIS 111 0.900 8.696 5.060 -14.585 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjgA17 MET 1 HA -0.03 -0.04 0.22 -0.75 4.52 3.91 1sjgA17 MET 1 HB2 -0.04 -0.03 0.06 -0.04 2.15 2.11 1sjgA17 MET 1 HB3 -0.06 0.11 0.16 -0.04 2.03 2.19 1sjgA17 MET 1 HG2 -0.02 -0.01 -0.02 -0.04 2.63 2.53 1sjgA17 MET 1 HG3 -0.03 -0.04 -0.03 -0.04 2.56 2.42 1sjgA17 MET 1 HE3 0.00 -0.04 -0.08 -0.04 2.10 1.95 1sjgA17 SER 2 H -0.10 0.46 0.21 -0.55 8.46 8.48 1sjgA17 SER 2 HA -0.24 -0.07 0.25 -0.75 4.49 3.68 1sjgA17 SER 2 HB2 -0.11 0.09 0.00 -0.04 3.95 3.90 1sjgA17 SER 2 HB3 -0.53 -0.06 -0.00 -0.04 3.93 3.29 1sjgA17 PHE 3 H -0.03 0.53 0.46 -0.55 8.34 8.75 1sjgA17 PHE 3 HA -0.09 0.20 0.33 -0.75 4.62 4.31 1sjgA17 PHE 3 HB2 -0.52 0.07 0.13 -0.04 3.15 2.78 1sjgA17 PHE 3 HB3 -0.57 -0.06 -0.12 -0.04 3.06 2.26 1sjgA17 PHE 3 HD2 -0.08 -0.00 -0.27 -0.04 7.28 6.88 1sjgA17 PHE 3 HE2 -0.02 0.01 -0.31 -0.04 7.38 7.01 1sjgA17 PHE 3 HZ -0.01 0.01 -0.19 -0.04 7.32 7.09 1sjgA17 GLU 4 H 0.12 0.79 0.51 -0.55 8.60 9.47 1sjgA17 GLU 4 HA 0.14 0.19 0.90 -0.75 4.29 4.77 1sjgA17 GLU 4 HB2 0.01 -0.01 -0.01 -0.04 2.09 2.04 1sjgA17 GLU 4 HB3 0.04 -0.03 0.08 -0.04 1.99 2.05 1sjgA17 GLU 4 HG2 0.05 0.18 -0.10 -0.04 2.34 2.42 1sjgA17 GLU 4 HG3 0.04 0.04 0.08 -0.04 2.34 2.47 1sjgA17 LYS 5 H 0.17 0.18 0.16 -0.55 8.42 8.38 1sjgA17 LYS 5 HA 0.02 0.23 1.03 -0.75 4.32 4.85 1sjgA17 LYS 5 HB2 -0.11 -0.01 0.10 -0.04 1.87 1.81 1sjgA17 LYS 5 HB3 -0.03 -0.01 0.17 -0.04 1.79 1.89 1sjgA17 LYS 5 HG2 -0.28 0.12 0.06 -0.04 1.46 1.32 1sjgA17 LYS 5 HG3 -0.18 -0.05 -0.02 -0.04 1.46 1.17 1sjgA17 LYS 5 HD2 -0.13 0.00 -0.48 -0.04 1.69 1.04 1sjgA17 LYS 5 HD3 -0.15 -0.05 -0.16 -0.04 1.68 1.28 1sjgA17 LYS 5 HE2 -0.08 -0.03 -0.09 -0.04 2.99 2.76 1sjgA17 LYS 5 HE3 -0.06 -0.02 -0.15 -0.04 2.99 2.73 1sjgA17 ILE 6 H -0.06 0.30 0.31 -0.55 8.25 8.25 1sjgA17 ILE 6 HA -0.07 0.24 0.98 -0.75 4.18 4.57 1sjgA17 ILE 6 HB -0.00 -0.03 -0.20 -0.04 1.89 1.62 1sjgA17 ILE 6 HG12 -0.18 -0.03 -0.24 -0.04 1.49 1.00 1sjgA17 ILE 6 HG13 0.01 0.14 -0.06 -0.04 1.21 1.25 1sjgA17 ILE 6 HG23 -0.08 0.01 -0.10 -0.04 0.93 0.72 1sjgA17 ILE 6 HD13 0.09 -0.03 -0.34 -0.04 0.88 0.56 1sjgA17 CYS 7 H -0.22 0.13 0.21 -0.55 8.50 8.07 1sjgA17 CYS 7 HA -0.44 0.22 0.72 -0.75 4.58 4.33 1sjgA17 CYS 7 HB2 -0.58 -0.08 0.14 -0.04 2.97 2.40 1sjgA17 CYS 7 HB3 -1.95 0.11 -0.14 -0.04 2.97 0.95 1sjgA17 SER 8 H -0.22 0.25 0.21 -0.55 8.46 8.15 1sjgA17 SER 8 HA -0.16 -0.00 1.04 -0.75 4.49 4.61 1sjgA17 SER 8 HB2 -0.11 -0.09 0.06 -0.04 3.95 3.78 1sjgA17 SER 8 HB3 -0.14 0.37 0.30 -0.04 3.93 4.42 1sjgA17 LEU 9 H -0.17 0.30 -0.14 -0.55 8.37 7.82 1sjgA17 LEU 9 HA -0.14 0.26 0.53 -0.75 4.35 4.24 1sjgA17 LEU 9 HB2 -0.14 -0.03 -0.09 -0.04 1.64 1.34 1sjgA17 LEU 9 HB3 -0.22 0.02 -0.01 -0.04 1.64 1.39 1sjgA17 LEU 9 HG -0.12 0.05 0.02 -0.04 1.64 1.56 1sjgA17 LEU 9 HD13 -0.10 0.01 -0.03 -0.04 0.93 0.77 1sjgA17 LEU 9 HD23 -0.30 -0.01 -0.09 -0.04 0.89 0.45 1sjgA17 ASP 10 H -0.24 0.50 0.01 -0.55 8.40 8.12 1sjgA17 ASP 10 HA -0.83 0.12 0.46 -0.75 4.63 3.62 1sjgA17 ASP 10 HB2 -0.27 -0.05 0.11 -0.04 2.71 2.46 1sjgA17 ASP 10 HB3 -0.15 0.00 0.05 -0.04 2.70 2.56 1sjgA17 ASP 11 H -0.12 0.03 -0.78 -0.55 8.40 6.98 1sjgA17 ASP 11 HA 0.14 0.15 0.72 -0.75 4.63 4.90 1sjgA17 ASP 11 HB2 0.02 -0.07 0.06 -0.04 2.71 2.68 1sjgA17 ASP 11 HB3 0.03 0.05 0.19 -0.04 2.70 2.93 1sjgA17 ILE 12 H 0.01 0.51 0.06 -0.55 8.25 8.28 1sjgA17 ILE 12 HA 0.25 0.15 1.01 -0.75 4.18 4.84 1sjgA17 ILE 12 HB 0.13 0.10 -0.28 -0.04 1.89 1.79 1sjgA17 ILE 12 HG12 0.05 -0.01 -0.00 -0.04 1.49 1.48 1sjgA17 ILE 12 HG13 0.02 -0.01 0.06 -0.04 1.21 1.24 1sjgA17 ILE 12 HG23 0.27 -0.01 -0.23 -0.04 0.93 0.91 1sjgA17 ILE 12 HD13 0.08 -0.01 -0.17 -0.04 0.88 0.74 1sjgA17 TRP 13 H 0.53 0.12 -0.01 -0.55 7.97 8.06 1sjgA17 TRP 13 HA 0.01 0.20 0.47 -0.75 4.62 4.54 1sjgA17 TRP 13 HB2 0.02 -0.00 0.02 -0.04 3.23 3.23 1sjgA17 TRP 13 HB3 0.01 -0.05 0.10 -0.04 3.23 3.26 1sjgA17 TRP 13 HD1 0.02 0.06 -0.23 -0.04 7.22 7.03 1sjgA17 TRP 13 HE1 0.01 0.16 -0.00 -0.04 10.20 10.32 1sjgA17 TRP 13 HE3 0.01 -0.04 0.03 -0.04 7.59 7.54 1sjgA17 TRP 13 HZ2 0.00 -0.00 0.02 -0.04 7.44 7.42 1sjgA17 TRP 13 HZ3 0.00 -0.03 -0.00 -0.04 7.13 7.06 1sjgA17 TRP 13 HH2 0.00 -0.03 -0.00 -0.04 7.19 7.11 1sjgA17 VAL 14 H 0.24 0.10 0.11 -0.55 8.24 8.15 1sjgA17 VAL 14 HA 0.09 0.09 0.41 -0.75 4.13 3.96 1sjgA17 VAL 14 HB 0.09 0.02 0.08 -0.04 2.12 2.26 1sjgA17 VAL 14 HG13 0.15 0.00 0.04 -0.04 0.97 1.12 1sjgA17 VAL 14 HG23 0.07 0.00 -0.14 -0.04 0.95 0.85 1sjgA17 GLY 15 H 0.08 0.63 0.31 -0.55 8.43 8.90 1sjgA17 GLY 15 HA2 0.10 -0.08 0.40 -0.51 4.01 3.92 1sjgA17 GLY 15 HA3 0.09 0.09 0.65 -0.51 4.01 4.33 1sjgA17 GLU 16 H 0.11 0.48 -0.12 -0.55 8.60 8.53 1sjgA17 GLU 16 HA 0.08 0.19 1.04 -0.75 4.29 4.84 1sjgA17 GLU 16 HB2 0.21 0.16 0.04 -0.04 2.09 2.45 1sjgA17 GLU 16 HB3 0.14 -0.01 0.08 -0.04 1.99 2.16 1sjgA17 GLU 16 HG2 0.06 0.05 -0.03 -0.04 2.34 2.38 1sjgA17 GLU 16 HG3 0.10 0.04 -0.38 -0.04 2.34 2.06 1sjgA17 MET 17 H 0.05 0.31 0.28 -0.55 8.47 8.56 1sjgA17 MET 17 HA 0.03 0.22 1.02 -0.75 4.52 5.04 1sjgA17 MET 17 HB2 -0.02 0.00 -0.04 -0.04 2.15 2.04 1sjgA17 MET 17 HB3 -0.00 -0.07 -0.18 -0.04 2.03 1.73 1sjgA17 MET 17 HG2 0.05 -0.03 0.07 -0.04 2.63 2.67 1sjgA17 MET 17 HG3 0.01 0.40 0.05 -0.04 2.56 2.98 1sjgA17 MET 17 HE3 0.06 0.00 -0.06 -0.04 2.10 2.07 1sjgA17 GLU 18 H -0.01 0.73 0.38 -0.55 8.60 9.16 1sjgA17 GLU 18 HA -0.15 0.07 0.50 -0.75 4.29 3.95 1sjgA17 GLU 18 HB2 -0.15 0.14 -0.12 -0.04 2.09 1.93 1sjgA17 GLU 18 HB3 -0.39 -0.04 -0.09 -0.04 1.99 1.43 1sjgA17 GLU 18 HG2 -0.64 -0.00 -0.06 -0.04 2.34 1.60 1sjgA17 GLU 18 HG3 -1.17 0.12 -0.23 -0.04 2.34 1.02 1sjgA17 THR 19 H -0.25 0.12 0.15 -0.55 8.28 7.75 1sjgA17 THR 19 HA -0.10 0.30 1.18 -0.75 4.39 5.03 1sjgA17 THR 19 HB -0.11 -0.05 0.18 -0.04 4.32 4.29 1sjgA17 THR 19 HG23 -0.02 0.03 -0.17 -0.04 1.22 1.02 1sjgA17 PHE 20 H 0.07 0.52 0.36 -0.55 8.34 8.74 1sjgA17 PHE 20 HA 0.00 0.20 0.99 -0.75 4.62 5.06 1sjgA17 PHE 20 HB2 -0.00 -0.04 -0.06 -0.04 3.15 3.00 1sjgA17 PHE 20 HB3 0.01 0.11 0.01 -0.04 3.06 3.14 1sjgA17 PHE 20 HD2 -0.01 0.03 -0.05 -0.04 7.28 7.21 1sjgA17 PHE 20 HE2 -0.01 0.01 -0.06 -0.04 7.38 7.29 1sjgA17 PHE 20 HZ 0.01 -0.01 -0.10 -0.04 7.32 7.18 1sjgA17 GLU 21 H 0.19 0.20 0.18 -0.55 8.60 8.62 1sjgA17 GLU 21 HA 0.08 0.38 1.13 -0.75 4.29 5.13 1sjgA17 GLU 21 HB2 0.05 -0.04 -0.10 -0.04 2.09 1.96 1sjgA17 GLU 21 HB3 0.07 0.01 0.03 -0.04 1.99 2.06 1sjgA17 GLU 21 HG2 0.04 0.17 -0.14 -0.04 2.34 2.37 1sjgA17 GLU 21 HG3 0.04 -0.03 -0.54 -0.04 2.34 1.78 1sjgA17 THR 22 H 0.06 0.63 0.29 -0.55 8.28 8.71 1sjgA17 THR 22 HA 0.05 0.19 0.58 -0.75 4.39 4.45 1sjgA17 THR 22 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 1sjgA17 THR 22 HG23 0.06 0.10 -0.05 -0.04 1.22 1.30 1sjgA17 SER 23 H 0.02 0.20 0.14 -0.55 8.46 8.26 1sjgA17 SER 23 HA 0.02 0.17 0.41 -0.75 4.49 4.34 1sjgA17 SER 23 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 1sjgA17 SER 23 HB3 0.01 0.05 0.11 -0.04 3.93 4.07 1sjgA17 ASP 24 H 0.01 -0.06 -0.46 -0.55 8.40 7.34 1sjgA17 ASP 24 HA 0.00 0.19 0.56 -0.75 4.63 4.62 1sjgA17 ASP 24 HB2 -0.01 -0.01 -0.00 -0.04 2.71 2.64 1sjgA17 ASP 24 HB3 -0.00 -0.07 -0.04 -0.04 2.70 2.55 1sjgA17 GLY 25 H 0.02 0.26 -0.42 -0.55 8.43 7.74 1sjgA17 GLY 25 HA2 0.02 0.07 0.20 -0.51 4.01 3.80 1sjgA17 GLY 25 HA3 0.02 0.19 0.72 -0.51 4.01 4.43 1sjgA17 THR 26 H 0.03 -0.08 0.00 -0.55 8.28 7.68 1sjgA17 THR 26 HA 0.04 0.22 0.73 -0.75 4.39 4.62 1sjgA17 THR 26 HB 0.05 -0.11 0.04 -0.04 4.32 4.26 1sjgA17 THR 26 HG23 0.07 0.03 -0.22 -0.04 1.22 1.06 1sjgA17 GLU 27 H 0.04 0.23 0.15 -0.55 8.60 8.48 1sjgA17 GLU 27 HA 0.05 0.23 0.97 -0.75 4.29 4.79 1sjgA17 GLU 27 HB2 0.03 -0.02 -0.04 -0.04 2.09 2.02 1sjgA17 GLU 27 HB3 0.03 0.02 -0.01 -0.04 1.99 1.98 1sjgA17 GLU 27 HG2 0.04 -0.01 0.13 -0.04 2.34 2.45 1sjgA17 GLU 27 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 1sjgA17 VAL 28 H 0.06 0.67 0.33 -0.55 8.24 8.75 1sjgA17 VAL 28 HA 0.03 -0.03 0.81 -0.75 4.13 4.19 1sjgA17 VAL 28 HB 0.08 0.03 -0.09 -0.04 2.12 2.09 1sjgA17 VAL 28 HG13 -0.07 -0.01 -0.44 -0.04 0.97 0.41 1sjgA17 VAL 28 HG23 0.16 0.03 -0.42 -0.04 0.95 0.68 1sjgA17 LEU 29 H -0.06 0.83 0.17 -0.55 8.37 8.76 1sjgA17 LEU 29 HA -0.07 0.07 0.86 -0.75 4.35 4.45 1sjgA17 LEU 29 HB2 0.00 -0.07 -0.04 -0.04 1.64 1.50 1sjgA17 LEU 29 HB3 0.01 0.13 0.13 -0.04 1.64 1.86 1sjgA17 LEU 29 HG -0.07 0.01 -0.31 -0.04 1.64 1.24 1sjgA17 LEU 29 HD13 -0.03 -0.00 -0.21 -0.04 0.93 0.64 1sjgA17 LEU 29 HD23 0.07 -0.00 -0.12 -0.04 0.89 0.80 1sjgA17 ILE 30 H -0.04 0.65 0.32 -0.55 8.25 8.64 1sjgA17 ILE 30 HA -0.30 0.34 1.16 -0.75 4.18 4.63 1sjgA17 ILE 30 HB 0.26 0.01 0.15 -0.04 1.89 2.27 1sjgA17 ILE 30 HG12 0.05 -0.05 -0.15 -0.04 1.49 1.29 1sjgA17 ILE 30 HG13 -0.05 0.02 -0.15 -0.04 1.21 0.98 1sjgA17 ILE 30 HG23 -0.03 -0.00 -0.26 -0.04 0.93 0.60 1sjgA17 ILE 30 HD13 0.18 -0.05 -0.27 -0.04 0.88 0.69 1sjgA17 VAL 31 H -0.34 0.67 0.29 -0.55 8.24 8.31 1sjgA17 VAL 31 HA -0.07 0.16 1.03 -0.75 4.13 4.50 1sjgA17 VAL 31 HB -0.25 -0.00 0.04 -0.04 2.12 1.86 1sjgA17 VAL 31 HG13 -0.23 -0.01 -0.35 -0.04 0.97 0.33 1sjgA17 VAL 31 HG23 -0.13 -0.00 -0.27 -0.04 0.95 0.51 1sjgA17 ASN 32 H -0.00 0.84 0.26 -0.55 8.53 9.08 1sjgA17 ASN 32 HA -0.02 0.02 0.76 -0.75 4.76 4.76 1sjgA17 ASN 32 HB2 0.02 0.02 -0.03 -0.04 2.88 2.84 1sjgA17 ASN 32 HB3 0.05 0.18 0.14 -0.04 2.79 3.12 1sjgA17 ASN 32 HD21 -0.02 0.63 -0.02 -0.04 7.03 7.58 1sjgA17 ASN 32 HD22 -0.03 -0.12 -0.10 -0.04 7.74 7.45 1sjgA17 SER 33 H -0.01 0.62 -0.04 -0.55 8.46 8.49 1sjgA17 SER 33 HA 0.05 0.10 0.86 -0.75 4.49 4.75 1sjgA17 SER 33 HB2 0.08 0.27 -0.03 -0.04 3.95 4.23 1sjgA17 SER 33 HB3 0.14 -0.19 0.04 -0.04 3.93 3.88 1sjgA17 GLU 34 H 0.10 0.16 0.15 -0.55 8.60 8.46 1sjgA17 GLU 34 HA 0.05 0.18 0.65 -0.75 4.29 4.42 1sjgA17 GLU 34 HB2 0.07 0.02 0.09 -0.04 2.09 2.23 1sjgA17 GLU 34 HB3 0.07 -0.05 0.16 -0.04 1.99 2.14 1sjgA17 GLU 34 HG2 0.04 0.04 -0.17 -0.04 2.34 2.20 1sjgA17 GLU 34 HG3 0.04 0.02 0.04 -0.04 2.34 2.40 1sjgA17 GLU 35 H 0.11 0.03 0.06 -0.55 8.60 8.26 1sjgA17 GLU 35 HA -0.01 0.15 0.37 -0.75 4.29 4.04 1sjgA17 GLU 35 HB2 0.07 -0.02 0.11 -0.04 2.09 2.20 1sjgA17 GLU 35 HB3 -0.14 0.07 0.03 -0.04 1.99 1.91 1sjgA17 GLU 35 HG2 0.02 0.05 0.02 -0.04 2.34 2.38 1sjgA17 GLU 35 HG3 0.07 -0.10 0.09 -0.04 2.34 2.36 1sjgA17 HIS 36 H 0.19 -0.06 -0.21 -0.55 8.41 7.79 1sjgA17 HIS 36 HA 0.03 0.19 0.54 -0.75 4.63 4.63 1sjgA17 HIS 36 HB2 0.00 0.02 -0.03 -0.04 3.26 3.21 1sjgA17 HIS 36 HB3 0.03 0.03 0.06 -0.04 3.20 3.27 1sjgA17 HIS 36 HD2 0.12 -0.10 -0.00 -0.04 6.97 6.94 1sjgA17 HIS 36 HE1 0.09 -0.00 -0.03 -0.04 7.75 7.77 1sjgA17 GLY 37 H 0.07 0.01 -0.74 -0.55 8.43 7.22 1sjgA17 GLY 37 HA2 0.03 0.11 0.29 -0.51 4.01 3.93 1sjgA17 GLY 37 HA3 0.04 0.10 0.46 -0.51 4.01 4.09 1sjgA17 VAL 38 H 0.01 0.09 0.14 -0.55 8.24 7.93 1sjgA17 VAL 38 HA -0.03 0.11 0.88 -0.75 4.13 4.34 1sjgA17 VAL 38 HB -0.01 -0.03 0.07 -0.04 2.12 2.11 1sjgA17 VAL 38 HG13 -0.04 -0.00 -0.27 -0.04 0.97 0.62 1sjgA17 VAL 38 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.86 1sjgA17 LYS 39 H -0.11 0.70 0.38 -0.55 8.42 8.84 1sjgA17 LYS 39 HA -0.06 0.19 0.94 -0.75 4.32 4.64 1sjgA17 LYS 39 HB2 -0.08 -0.04 0.08 -0.04 1.87 1.79 1sjgA17 LYS 39 HB3 0.05 -0.02 -0.03 -0.04 1.79 1.76 1sjgA17 LYS 39 HG2 0.04 0.16 -0.49 -0.04 1.46 1.12 1sjgA17 LYS 39 HG3 0.05 -0.13 -0.11 -0.04 1.46 1.24 1sjgA17 LYS 39 HD2 0.10 0.03 -0.04 -0.04 1.69 1.75 1sjgA17 LYS 39 HD3 0.08 -0.07 -0.05 -0.04 1.68 1.60 1sjgA17 LYS 39 HE2 0.05 -0.08 -0.03 -0.04 2.99 2.89 1sjgA17 LYS 39 HE3 0.02 -0.02 0.10 -0.04 2.99 3.05 1sjgA17 ALA 40 H -0.18 0.33 0.19 -0.55 8.40 8.20 1sjgA17 ALA 40 HA -0.45 0.19 0.93 -0.75 4.34 4.25 1sjgA17 ALA 40 HB3 -0.16 0.01 -0.05 -0.04 1.41 1.17 1sjgA17 TYR 41 H -0.64 0.53 0.17 -0.55 8.29 7.80 1sjgA17 TYR 41 HA -0.42 0.34 0.72 -0.75 4.56 4.45 1sjgA17 TYR 41 HB2 -0.16 -0.01 -0.15 -0.04 3.06 2.70 1sjgA17 TYR 41 HB3 -0.20 0.07 -0.15 -0.04 2.98 2.66 1sjgA17 TYR 41 HD2 -0.19 -0.03 -0.13 -0.04 7.15 6.76 1sjgA17 TYR 41 HE2 -0.23 -0.10 -0.08 -0.04 6.85 6.40 1sjgA17 GLN 42 H -0.01 0.21 0.11 -0.55 8.47 8.23 1sjgA17 GLN 42 HA 0.06 0.08 0.42 -0.75 4.36 4.16 1sjgA17 GLN 42 HB2 0.08 -0.08 0.12 -0.04 2.15 2.22 1sjgA17 GLN 42 HB3 0.08 0.19 0.01 -0.04 2.02 2.26 1sjgA17 GLN 42 HG2 0.11 0.04 0.19 -0.04 2.40 2.70 1sjgA17 GLN 42 HG3 0.10 -0.05 0.14 -0.04 2.39 2.54 1sjgA17 GLN 42 HE21 0.09 0.66 -0.29 -0.04 6.97 7.39 1sjgA17 GLN 42 HE22 0.11 -0.07 -0.26 -0.04 7.69 7.43 1sjgA17 ALA 43 H 0.06 0.65 0.26 -0.55 8.40 8.82 1sjgA17 ALA 43 HA 0.06 0.15 0.54 -0.75 4.34 4.35 1sjgA17 ALA 43 HB3 0.03 -0.02 -0.11 -0.04 1.41 1.27 1sjgA17 MET 44 H 0.12 0.66 -0.54 -0.55 8.47 8.17 1sjgA17 MET 44 HA 0.08 0.01 0.48 -0.75 4.52 4.34 1sjgA17 MET 44 HB2 0.26 0.08 0.08 -0.04 2.15 2.53 1sjgA17 MET 44 HB3 0.13 -0.04 -0.03 -0.04 2.03 2.04 1sjgA17 MET 44 HG2 0.11 -0.02 -0.12 -0.04 2.63 2.56 1sjgA17 MET 44 HG3 0.12 0.11 -0.02 -0.04 2.56 2.73 1sjgA17 MET 44 HE3 0.07 0.10 -0.47 -0.04 2.10 1.75 1sjgA17 CYS 45 H 0.01 0.35 0.14 -0.55 8.50 8.45 1sjgA17 CYS 45 HA -0.23 0.07 0.36 -0.75 4.58 4.02 1sjgA17 CYS 45 HB2 0.05 0.02 -0.15 -0.04 2.97 2.85 1sjgA17 CYS 45 HB3 -0.05 -0.13 0.04 -0.04 2.97 2.79 1sjgA17 PRO 46 HA -0.06 0.17 0.62 -0.51 4.44 4.66 1sjgA17 PRO 46 HB2 0.01 0.05 0.17 -0.04 2.28 2.47 1sjgA17 PRO 46 HB3 -0.01 0.07 0.14 -0.04 2.02 2.17 1sjgA17 PRO 46 HG2 0.01 0.05 0.01 -0.04 2.03 2.05 1sjgA17 PRO 46 HG3 -0.02 0.02 0.01 -0.04 2.03 2.01 1sjgA17 PRO 46 HD2 -0.58 0.12 0.02 -0.04 3.68 3.21 1sjgA17 PRO 46 HD3 -0.16 0.11 0.00 -0.04 3.65 3.56 1sjgA17 HIS 47 H -0.31 0.13 -0.70 -0.55 8.41 6.98 1sjgA17 HIS 47 HA -0.11 0.25 0.70 -0.75 4.63 4.72 1sjgA17 HIS 47 HB2 -0.57 -0.01 0.11 -0.04 3.26 2.76 1sjgA17 HIS 47 HB3 -0.20 0.07 0.06 -0.04 3.20 3.09 1sjgA17 HIS 47 HD2 -0.01 0.10 -0.26 -0.04 6.97 6.76 1sjgA17 HIS 47 HE1 0.07 -0.07 -0.09 -0.04 7.75 7.62 1sjgA17 GLN 48 H -0.03 0.12 -0.17 -0.55 8.47 7.84 1sjgA17 GLN 48 HA 0.07 -0.06 0.23 -0.75 4.36 3.83 1sjgA17 GLN 48 HB2 0.00 0.14 0.13 -0.04 2.15 2.38 1sjgA17 GLN 48 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1sjgA17 GLN 48 HG2 0.03 -0.02 -0.13 -0.04 2.40 2.24 1sjgA17 GLN 48 HG3 0.01 0.00 -0.08 -0.04 2.39 2.29 1sjgA17 GLN 48 HE21 0.02 -0.12 -0.51 -0.04 6.97 6.33 1sjgA17 GLN 48 HE22 0.02 0.10 -0.34 -0.04 7.69 7.43 1sjgA17 GLU 49 H 0.13 0.06 0.16 -0.55 8.60 8.41 1sjgA17 GLU 49 HA 0.06 0.17 0.77 -0.75 4.29 4.53 1sjgA17 GLU 49 HB2 0.10 -0.13 0.18 -0.04 2.09 2.20 1sjgA17 GLU 49 HB3 0.08 -0.00 0.00 -0.04 1.99 2.03 1sjgA17 GLU 49 HG2 0.41 0.05 0.05 -0.04 2.34 2.81 1sjgA17 GLU 49 HG3 0.17 -0.02 0.01 -0.04 2.34 2.47 1sjgA17 ILE 50 H 0.06 0.22 0.20 -0.55 8.25 8.18 1sjgA17 ILE 50 HA 0.02 0.17 0.55 -0.75 4.18 4.17 1sjgA17 ILE 50 HB 0.02 0.10 -0.21 -0.04 1.89 1.76 1sjgA17 ILE 50 HG12 0.01 0.04 -0.01 -0.04 1.49 1.48 1sjgA17 ILE 50 HG13 0.00 -0.05 0.07 -0.04 1.21 1.19 1sjgA17 ILE 50 HG23 0.02 0.01 -0.25 -0.04 0.93 0.67 1sjgA17 ILE 50 HD13 0.01 0.02 0.08 -0.04 0.88 0.94 1sjgA17 LEU 51 H 0.00 0.19 0.09 -0.55 8.37 8.10 1sjgA17 LEU 51 HA 0.01 0.07 0.64 -0.75 4.35 4.31 1sjgA17 LEU 51 HB2 -0.02 0.04 0.19 -0.04 1.64 1.81 1sjgA17 LEU 51 HB3 -0.04 -0.10 0.09 -0.04 1.64 1.55 1sjgA17 LEU 51 HG -0.04 0.07 0.06 -0.04 1.64 1.69 1sjgA17 LEU 51 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.87 1sjgA17 LEU 51 HD23 -0.01 -0.00 0.04 -0.04 0.89 0.88 1sjgA17 LEU 52 H 0.02 0.24 0.27 -0.55 8.37 8.36 1sjgA17 LEU 52 HA 0.02 0.11 0.32 -0.75 4.35 4.05 1sjgA17 LEU 52 HB2 0.05 0.19 0.16 -0.04 1.64 2.01 1sjgA17 LEU 52 HB3 0.06 0.02 0.18 -0.04 1.64 1.86 1sjgA17 LEU 52 HG 0.03 -0.03 -0.23 -0.04 1.64 1.37 1sjgA17 LEU 52 HD13 0.10 0.04 -0.05 -0.04 0.93 0.98 1sjgA17 LEU 52 HD23 0.04 -0.04 0.06 -0.04 0.89 0.90 1sjgA17 SER 53 H -0.01 0.01 -0.60 -0.55 8.46 7.31 1sjgA17 SER 53 HA -0.01 0.04 -0.01 -0.75 4.49 3.76 1sjgA17 SER 53 HB2 -0.10 -0.08 -0.00 -0.04 3.95 3.73 1sjgA17 SER 53 HB3 -0.06 0.02 0.04 -0.04 3.93 3.88 1sjgA17 GLU 54 H -0.01 0.21 -0.46 -0.55 8.60 7.80 1sjgA17 GLU 54 HA -0.00 0.26 0.89 -0.75 4.29 4.68 1sjgA17 GLU 54 HB2 -0.01 0.03 0.04 -0.04 2.09 2.11 1sjgA17 GLU 54 HB3 -0.01 0.01 0.19 -0.04 1.99 2.14 1sjgA17 GLU 54 HG2 -0.03 0.10 0.01 -0.04 2.34 2.37 1sjgA17 GLU 54 HG3 -0.04 -0.14 -0.08 -0.04 2.34 2.04 1sjgA17 GLY 55 H 0.01 0.57 -0.24 -0.55 8.43 8.23 1sjgA17 GLY 55 HA2 0.02 0.04 0.41 -0.51 4.01 3.96 1sjgA17 GLY 55 HA3 0.01 -0.02 0.35 -0.51 4.01 3.84 1sjgA17 SER 56 H 0.05 0.13 -0.11 -0.55 8.46 7.98 1sjgA17 SER 56 HA 0.05 0.40 1.01 -0.75 4.49 5.20 1sjgA17 SER 56 HB2 0.07 -0.10 0.04 -0.04 3.95 3.93 1sjgA17 SER 56 HB3 0.08 -0.03 -0.02 -0.04 3.93 3.92 1sjgA17 TYR 57 H 0.16 0.16 0.08 -0.55 8.29 8.13 1sjgA17 TYR 57 HA 0.01 0.28 0.42 -0.75 4.56 4.51 1sjgA17 TYR 57 HB2 0.01 0.01 -0.07 -0.04 3.06 2.98 1sjgA17 TYR 57 HB3 0.02 0.03 0.06 -0.04 2.98 3.05 1sjgA17 TYR 57 HD2 -0.02 0.00 -0.29 -0.04 7.15 6.80 1sjgA17 TYR 57 HE2 -0.04 -0.04 -0.19 -0.04 6.85 6.53 1sjgA17 GLU 58 H -0.21 0.86 0.40 -0.55 8.60 9.11 1sjgA17 GLU 58 HA -0.06 0.18 0.95 -0.75 4.29 4.60 1sjgA17 GLU 58 HB2 -0.09 -0.01 0.23 -0.04 2.09 2.18 1sjgA17 GLU 58 HB3 -0.06 0.00 0.07 -0.04 1.99 1.96 1sjgA17 GLU 58 HG2 -0.01 0.06 -0.07 -0.04 2.34 2.28 1sjgA17 GLU 58 HG3 -0.02 0.02 -0.33 -0.04 2.34 1.97 1sjgA17 GLY 59 H -0.10 0.26 0.00 -0.55 8.43 8.05 1sjgA17 GLY 59 HA2 -0.02 0.04 0.40 -0.51 4.01 3.92 1sjgA17 GLY 59 HA3 -0.10 0.10 0.42 -0.51 4.01 3.92 1sjgA17 GLY 60 H -0.33 0.53 0.36 -0.55 8.43 8.45 1sjgA17 GLY 60 HA2 -0.38 0.09 0.39 -0.51 4.01 3.60 1sjgA17 GLY 60 HA3 -0.08 0.04 0.33 -0.51 4.01 3.79 1sjgA17 VAL 61 H -0.31 0.34 0.27 -0.55 8.24 8.00 1sjgA17 VAL 61 HA -0.01 0.31 1.07 -0.75 4.13 4.75 1sjgA17 VAL 61 HB -0.09 0.03 0.19 -0.04 2.12 2.21 1sjgA17 VAL 61 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 1sjgA17 VAL 61 HG23 -0.03 -0.01 0.01 -0.04 0.95 0.88 1sjgA17 ILE 62 H 0.11 0.65 0.36 -0.55 8.25 8.83 1sjgA17 ILE 62 HA 0.06 0.33 0.88 -0.75 4.18 4.69 1sjgA17 ILE 62 HB 0.25 -0.11 0.19 -0.04 1.89 2.18 1sjgA17 ILE 62 HG12 0.26 -0.01 -0.29 -0.04 1.49 1.41 1sjgA17 ILE 62 HG13 0.12 -0.11 -0.29 -0.04 1.21 0.90 1sjgA17 ILE 62 HG23 0.04 -0.00 -0.20 -0.04 0.93 0.73 1sjgA17 ILE 62 HD13 -0.31 0.02 -0.05 -0.04 0.88 0.50 1sjgA17 THR 63 H 0.04 0.85 0.32 -0.55 8.28 8.94 1sjgA17 THR 63 HA 0.00 0.04 0.69 -0.75 4.39 4.36 1sjgA17 THR 63 HB 0.01 0.12 0.06 -0.04 4.32 4.47 1sjgA17 THR 63 HG23 -0.04 -0.03 -0.01 -0.04 1.22 1.10 1sjgA17 CYS 64 H -0.01 0.10 0.18 -0.55 8.50 8.22 1sjgA17 CYS 64 HA 0.04 0.23 0.52 -0.75 4.58 4.62 1sjgA17 CYS 64 HB2 0.16 0.14 -0.13 -0.04 2.97 3.10 1sjgA17 CYS 64 HB3 0.10 -0.07 0.10 -0.04 2.97 3.06 1sjgA17 ARG 65 H -0.05 0.19 0.08 -0.55 8.46 8.13 1sjgA17 ARG 65 HA -0.09 0.04 0.36 -0.75 4.34 3.89 1sjgA17 ARG 65 HB2 -0.06 -0.04 -0.02 -0.04 1.90 1.73 1sjgA17 ARG 65 HB3 -0.25 0.19 0.26 -0.04 1.80 1.96 1sjgA17 ARG 65 HG2 -0.16 0.09 -0.01 -0.04 1.67 1.55 1sjgA17 ARG 65 HG3 -0.07 -0.03 0.09 -0.04 1.67 1.61 1sjgA17 ARG 65 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1sjgA17 ARG 65 HD3 0.00 0.03 -0.03 -0.04 3.22 3.19 1sjgA17 ALA 66 H -0.15 0.02 -1.25 -0.55 8.40 6.47 1sjgA17 ALA 66 HA -0.06 0.05 0.41 -0.75 4.34 3.98 1sjgA17 ALA 66 HB3 -0.15 0.03 -0.05 -0.04 1.41 1.19 1sjgA17 HIS 67 H 0.03 0.11 0.10 -0.55 8.41 8.11 1sjgA17 HIS 67 HA -0.02 0.32 0.93 -0.75 4.63 5.11 1sjgA17 HIS 67 HB2 -0.13 -0.08 0.03 -0.04 3.26 3.04 1sjgA17 HIS 67 HB3 -0.17 0.04 0.15 -0.04 3.20 3.17 1sjgA17 HIS 67 HD2 0.01 0.01 -0.02 -0.04 6.97 6.93 1sjgA17 HIS 67 HE1 0.09 -0.13 -0.02 -0.04 7.75 7.64 1sjgA17 LEU 68 H 0.06 -0.10 -0.09 -0.55 8.37 7.70 1sjgA17 LEU 68 HA 0.07 0.19 0.52 -0.75 4.35 4.38 1sjgA17 LEU 68 HB2 0.09 -0.16 0.08 -0.04 1.64 1.61 1sjgA17 LEU 68 HB3 0.07 0.05 0.04 -0.04 1.64 1.77 1sjgA17 LEU 68 HG -0.19 -0.00 -0.37 -0.04 1.64 1.04 1sjgA17 LEU 68 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.89 1sjgA17 LEU 68 HD23 -0.04 0.05 0.12 -0.04 0.89 0.99 1sjgA17 TRP 69 H 0.15 0.07 0.12 -0.55 7.97 7.76 1sjgA17 TRP 69 HA -0.03 0.16 0.40 -0.75 4.62 4.40 1sjgA17 TRP 69 HB2 -0.04 0.19 -0.37 -0.04 3.23 2.97 1sjgA17 TRP 69 HB3 -0.06 0.04 -0.21 -0.04 3.23 2.96 1sjgA17 TRP 69 HD1 -0.03 0.12 0.07 -0.04 7.22 7.34 1sjgA17 TRP 69 HE1 -0.01 -0.01 -0.02 -0.04 10.20 10.11 1sjgA17 TRP 69 HE3 -0.02 0.24 0.14 -0.04 7.59 7.91 1sjgA17 TRP 69 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.36 1sjgA17 TRP 69 HZ3 -0.02 0.01 0.02 -0.04 7.13 7.10 1sjgA17 TRP 69 HH2 -0.01 -0.01 0.00 -0.04 7.19 7.13 1sjgA17 THR 70 H 0.42 0.24 0.12 -0.55 8.28 8.51 1sjgA17 THR 70 HA 0.06 0.24 0.93 -0.75 4.39 4.88 1sjgA17 THR 70 HB 0.03 0.08 0.08 -0.04 4.32 4.47 1sjgA17 THR 70 HG23 -0.22 -0.03 -0.17 -0.04 1.22 0.75 1sjgA17 PHE 71 H 0.35 0.49 0.37 -0.55 8.34 9.00 1sjgA17 PHE 71 HA 0.11 -0.20 0.95 -0.75 4.62 4.72 1sjgA17 PHE 71 HB2 0.04 -0.12 0.17 -0.04 3.15 3.19 1sjgA17 PHE 71 HB3 0.03 0.16 -0.02 -0.04 3.06 3.19 1sjgA17 PHE 71 HD2 0.03 0.06 0.05 -0.04 7.28 7.37 1sjgA17 PHE 71 HE2 0.03 -0.03 -0.12 -0.04 7.38 7.22 1sjgA17 PHE 71 HZ 0.04 0.14 0.07 -0.04 7.32 7.52 1sjgA17 ASN 72 H 0.20 0.18 0.02 -0.55 8.53 8.39 1sjgA17 ASN 72 HA 0.11 0.18 0.99 -0.75 4.76 5.28 1sjgA17 ASN 72 HB2 0.13 -0.01 -0.01 -0.04 2.88 2.95 1sjgA17 ASN 72 HB3 0.08 0.02 0.10 -0.04 2.79 2.96 1sjgA17 ASN 72 HD21 0.08 -0.02 -0.03 -0.04 7.03 7.02 1sjgA17 ASN 72 HD22 0.05 0.01 -0.05 -0.04 7.74 7.71 1sjgA17 ASP 73 H 0.08 0.75 0.22 -0.55 8.40 8.90 1sjgA17 ASP 73 HA 0.08 0.04 0.35 -0.75 4.63 4.35 1sjgA17 ASP 73 HB2 0.07 -0.05 0.15 -0.04 2.71 2.85 1sjgA17 ASP 73 HB3 0.12 0.04 0.10 -0.04 2.70 2.91 1sjgA17 GLY 74 H 0.05 0.18 -0.23 -0.55 8.43 7.88 1sjgA17 GLY 74 HA2 0.03 0.41 0.52 -0.51 4.01 4.47 1sjgA17 GLY 74 HA3 -0.43 -0.00 0.29 -0.51 4.01 3.35 1sjgA17 THR 75 H -0.20 0.52 0.01 -0.55 8.28 8.07 1sjgA17 THR 75 HA -1.02 0.16 0.61 -0.75 4.39 3.38 1sjgA17 THR 75 HB -0.16 -0.03 -0.00 -0.04 4.32 4.08 1sjgA17 THR 75 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 1sjgA17 GLY 76 H -0.13 0.30 0.32 -0.55 8.43 8.38 1sjgA17 GLY 76 HA2 -0.15 0.31 1.17 -0.51 4.01 4.83 1sjgA17 GLY 76 HA3 -0.25 0.03 0.39 -0.51 4.01 3.68 1sjgA17 HIS 77 H 0.01 0.32 0.43 -0.55 8.41 8.63 1sjgA17 HIS 77 HA 0.05 0.13 0.79 -0.75 4.63 4.84 1sjgA17 HIS 77 HB2 0.06 0.23 0.15 -0.04 3.26 3.66 1sjgA17 HIS 77 HB3 0.05 -0.02 0.02 -0.04 3.20 3.20 1sjgA17 HIS 77 HD2 0.02 0.01 0.08 -0.04 6.97 7.04 1sjgA17 HIS 77 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.69 1sjgA17 GLY 78 H 0.14 0.36 0.13 -0.55 8.43 8.51 1sjgA17 GLY 78 HA2 0.17 -0.05 0.76 -0.51 4.01 4.39 1sjgA17 GLY 78 HA3 -0.05 0.23 0.21 -0.51 4.01 3.89 1sjgA17 ILE 79 H 0.00 0.08 0.17 -0.55 8.25 7.96 1sjgA17 ILE 79 HA -0.05 0.20 0.82 -0.75 4.18 4.39 1sjgA17 ILE 79 HB 0.25 0.32 0.16 -0.04 1.89 2.57 1sjgA17 ILE 79 HG12 -0.02 0.06 -0.02 -0.04 1.49 1.46 1sjgA17 ILE 79 HG13 0.09 -0.18 0.02 -0.04 1.21 1.10 1sjgA17 ILE 79 HG23 -0.36 -0.01 0.05 -0.04 0.93 0.56 1sjgA17 ILE 79 HD13 0.11 0.00 -0.04 -0.04 0.88 0.91 1sjgA17 ASN 80 H -0.23 0.18 -0.24 -0.55 8.53 7.69 1sjgA17 ASN 80 HA -0.07 -0.10 0.32 -0.75 4.76 4.15 1sjgA17 ASN 80 HB2 0.14 -0.01 -0.18 -0.04 2.88 2.80 1sjgA17 ASN 80 HB3 -0.05 0.04 -0.43 -0.04 2.79 2.31 1sjgA17 ASN 80 HD21 0.06 0.53 -0.00 -0.04 7.03 7.58 1sjgA17 ASN 80 HD22 0.20 -0.06 0.01 -0.04 7.74 7.85 1sjgA17 PRO 81 HA -0.01 0.03 0.27 -0.51 4.44 4.21 1sjgA17 PRO 81 HB2 0.02 -0.03 -0.05 -0.04 2.28 2.18 1sjgA17 PRO 81 HB3 0.06 0.04 -0.00 -0.04 2.02 2.08 1sjgA17 PRO 81 HG2 0.05 0.01 -0.06 -0.04 2.03 1.98 1sjgA17 PRO 81 HG3 -0.00 0.01 -0.09 -0.04 2.03 1.90 1sjgA17 PRO 81 HD2 -0.19 0.10 0.17 -0.04 3.68 3.72 1sjgA17 PRO 81 HD3 -0.27 0.31 0.31 -0.04 3.65 3.95 1sjgA17 ASP 82 H -0.02 0.18 -0.07 -0.55 8.40 7.94 1sjgA17 ASP 82 HA -0.03 0.43 0.32 -0.75 4.63 4.59 1sjgA17 ASP 82 HB2 -0.05 -0.01 0.12 -0.04 2.71 2.73 1sjgA17 ASP 82 HB3 -0.07 0.29 0.16 -0.04 2.70 3.05 1sjgA17 ASP 83 H 0.01 -0.12 -0.65 -0.55 8.40 7.08 1sjgA17 ASP 83 HA 0.03 0.09 0.40 -0.75 4.63 4.39 1sjgA17 ASP 83 HB2 0.01 -0.03 0.00 -0.04 2.71 2.65 1sjgA17 ASP 83 HB3 0.04 -0.03 -0.07 -0.04 2.70 2.61 1sjgA17 CYS 84 H 0.04 0.57 -0.30 -0.55 8.50 8.26 1sjgA17 CYS 84 HA 0.08 0.10 0.76 -0.75 4.58 4.77 1sjgA17 CYS 84 HB2 0.11 -0.06 -0.08 -0.04 2.97 2.90 1sjgA17 CYS 84 HB3 0.08 0.14 0.11 -0.04 2.97 3.26 1sjgA17 CYS 85 H 0.06 0.12 0.08 -0.55 8.50 8.21 1sjgA17 CYS 85 HA 0.11 0.00 0.55 -0.75 4.58 4.49 1sjgA17 CYS 85 HB2 -0.04 -0.01 -0.09 -0.04 2.97 2.79 1sjgA17 CYS 85 HB3 0.02 0.04 0.09 -0.04 2.97 3.08 1sjgA17 LEU 86 H -0.01 0.16 -0.18 -0.55 8.37 7.79 1sjgA17 LEU 86 HA 0.06 0.21 1.03 -0.75 4.35 4.91 1sjgA17 LEU 86 HB2 -0.16 0.11 -0.25 -0.04 1.64 1.30 1sjgA17 LEU 86 HB3 0.01 -0.08 -0.12 -0.04 1.64 1.41 1sjgA17 LEU 86 HG 0.15 -0.09 -0.50 -0.04 1.64 1.15 1sjgA17 LEU 86 HD13 -0.58 0.04 -0.30 -0.04 0.93 0.04 1sjgA17 LEU 86 HD23 0.23 0.10 -0.14 -0.04 0.89 1.04 1sjgA17 ALA 87 H 0.05 0.10 0.10 -0.55 8.40 8.10 1sjgA17 ALA 87 HA 0.03 0.19 0.83 -0.75 4.34 4.64 1sjgA17 ALA 87 HB3 0.12 -0.00 0.17 -0.04 1.41 1.65 1sjgA17 GLU 88 H -0.01 0.47 0.14 -0.55 8.60 8.66 1sjgA17 GLU 88 HA -0.13 0.32 1.02 -0.75 4.29 4.75 1sjgA17 GLU 88 HB2 0.05 -0.04 0.04 -0.04 2.09 2.10 1sjgA17 GLU 88 HB3 0.03 0.14 0.11 -0.04 1.99 2.23 1sjgA17 GLU 88 HG2 0.02 -0.03 -0.00 -0.04 2.34 2.29 1sjgA17 GLU 88 HG3 0.01 -0.07 -0.03 -0.04 2.34 2.21 1sjgA17 TYR 89 H -0.42 0.61 0.37 -0.55 8.29 8.30 1sjgA17 TYR 89 HA -0.01 0.24 1.02 -0.75 4.56 5.06 1sjgA17 TYR 89 HB2 -0.06 0.01 0.11 -0.04 3.06 3.08 1sjgA17 TYR 89 HB3 -0.03 -0.02 -0.09 -0.04 2.98 2.80 1sjgA17 TYR 89 HD2 -0.02 -0.06 -0.17 -0.04 7.15 6.86 1sjgA17 TYR 89 HE2 -0.01 -0.14 -0.12 -0.04 6.85 6.54 1sjgA17 PRO 90 HA 0.11 0.05 0.38 -0.51 4.44 4.46 1sjgA17 PRO 90 HB2 0.06 -0.05 -0.01 -0.04 2.28 2.24 1sjgA17 PRO 90 HB3 0.14 0.06 0.06 -0.04 2.02 2.24 1sjgA17 PRO 90 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 1sjgA17 PRO 90 HG3 0.05 0.07 0.08 -0.04 2.03 2.19 1sjgA17 PRO 90 HD2 -0.02 0.05 0.18 -0.04 3.68 3.86 1sjgA17 PRO 90 HD3 0.09 0.17 0.25 -0.04 3.65 4.12 1sjgA17 VAL 91 H 0.13 0.23 0.29 -0.55 8.24 8.34 1sjgA17 VAL 91 HA 0.25 0.14 1.03 -0.75 4.13 4.79 1sjgA17 VAL 91 HB 0.06 0.14 0.14 -0.04 2.12 2.41 1sjgA17 VAL 91 HG13 0.04 -0.02 -0.15 -0.04 0.97 0.79 1sjgA17 VAL 91 HG23 0.03 0.00 -0.19 -0.04 0.95 0.75 1sjgA17 GLU 92 H 0.20 0.88 0.30 -0.55 8.60 9.43 1sjgA17 GLU 92 HA 0.00 0.17 0.98 -0.75 4.29 4.68 1sjgA17 GLU 92 HB2 -0.35 0.03 -0.17 -0.04 2.09 1.56 1sjgA17 GLU 92 HB3 -0.30 -0.07 0.00 -0.04 1.99 1.59 1sjgA17 GLU 92 HG2 -0.10 0.07 -0.26 -0.04 2.34 2.01 1sjgA17 GLU 92 HG3 -0.14 0.02 0.04 -0.04 2.34 2.22 1sjgA17 VAL 93 H -0.03 0.19 0.16 -0.55 8.24 8.01 1sjgA17 VAL 93 HA -0.06 0.19 0.99 -0.75 4.13 4.48 1sjgA17 VAL 93 HB -0.04 -0.01 -0.01 -0.04 2.12 2.02 1sjgA17 VAL 93 HG13 -0.04 -0.00 0.09 -0.04 0.97 0.98 1sjgA17 VAL 93 HG23 -0.08 -0.03 -0.12 -0.04 0.95 0.68 1sjgA17 LYS 94 H -0.11 0.84 0.18 -0.55 8.42 8.77 1sjgA17 LYS 94 HA -0.07 0.18 0.89 -0.75 4.32 4.57 1sjgA17 LYS 94 HB2 -0.16 -0.08 0.16 -0.04 1.87 1.75 1sjgA17 LYS 94 HB3 -0.08 0.02 0.07 -0.04 1.79 1.75 1sjgA17 LYS 94 HG2 -0.10 0.01 -0.11 -0.04 1.46 1.22 1sjgA17 LYS 94 HG3 -0.04 0.05 -0.41 -0.04 1.46 1.02 1sjgA17 LYS 94 HD2 -0.32 0.00 -0.22 -0.04 1.69 1.11 1sjgA17 LYS 94 HD3 -0.19 0.17 -0.14 -0.04 1.68 1.48 1sjgA17 LYS 94 HE2 -0.52 0.01 -0.45 -0.04 2.99 1.99 1sjgA17 LYS 94 HE3 -0.29 -0.10 -0.16 -0.04 2.99 2.40 1sjgA17 GLY 95 H -0.07 0.22 -0.06 -0.55 8.43 7.97 1sjgA17 GLY 95 HA2 -0.08 0.08 0.35 -0.51 4.01 3.85 1sjgA17 GLY 95 HA3 -0.08 0.01 0.46 -0.51 4.01 3.88 1sjgA17 ASP 96 H -0.11 0.19 0.32 -0.55 8.40 8.26 1sjgA17 ASP 96 HA -0.20 0.12 0.60 -0.75 4.63 4.40 1sjgA17 ASP 96 HB2 -0.12 0.06 0.09 -0.04 2.71 2.70 1sjgA17 ASP 96 HB3 -0.16 -0.07 0.15 -0.04 2.70 2.57 1sjgA17 ASP 97 H -0.14 0.61 -0.00 -0.55 8.40 8.32 1sjgA17 ASP 97 HA -0.16 0.04 1.15 -0.75 4.63 4.90 1sjgA17 ASP 97 HB2 -0.18 0.10 0.13 -0.04 2.71 2.72 1sjgA17 ASP 97 HB3 -0.22 0.07 0.10 -0.04 2.70 2.62 1sjgA17 ILE 98 H -0.19 0.60 0.47 -0.55 8.25 8.59 1sjgA17 ILE 98 HA -0.11 0.20 1.05 -0.75 4.18 4.57 1sjgA17 ILE 98 HB -0.15 0.01 -0.30 -0.04 1.89 1.41 1sjgA17 ILE 98 HG12 -0.13 -0.33 -0.51 -0.04 1.49 0.48 1sjgA17 ILE 98 HG13 -0.10 0.06 -0.39 -0.04 1.21 0.74 1sjgA17 ILE 98 HG23 -0.03 -0.00 -0.31 -0.04 0.93 0.55 1sjgA17 ILE 98 HD13 -0.07 0.04 -0.16 -0.04 0.88 0.65 1sjgA17 TYR 99 H 0.04 0.84 0.39 -0.55 8.29 9.01 1sjgA17 TYR 99 HA 0.04 0.23 0.91 -0.75 4.56 4.98 1sjgA17 TYR 99 HB2 -0.12 0.01 0.08 -0.04 3.06 2.99 1sjgA17 TYR 99 HB3 0.29 -0.01 -0.13 -0.04 2.98 3.09 1sjgA17 TYR 99 HD2 -0.08 -0.02 -0.44 -0.04 7.15 6.58 1sjgA17 TYR 99 HE2 -0.04 -0.02 -0.10 -0.04 6.85 6.65 1sjgA17 VAL 100 H 0.29 0.68 0.36 -0.55 8.24 9.02 1sjgA17 VAL 100 HA 0.27 0.22 0.89 -0.75 4.13 4.76 1sjgA17 VAL 100 HB 0.11 -0.05 -0.08 -0.04 2.12 2.06 1sjgA17 VAL 100 HG13 0.25 0.05 -0.20 -0.04 0.97 1.03 1sjgA17 VAL 100 HG23 0.06 -0.02 -0.29 -0.04 0.95 0.66 1sjgA17 SER 101 H -0.01 0.62 0.13 -0.55 8.46 8.67 1sjgA17 SER 101 HA -0.42 0.28 0.52 -0.75 4.49 4.11 1sjgA17 SER 101 HB2 -0.30 0.01 0.13 -0.04 3.95 3.75 1sjgA17 SER 101 HB3 -0.47 -0.07 -0.09 -0.04 3.93 3.26 1sjgA17 THR 102 H -0.20 0.50 0.33 -0.55 8.28 8.36 1sjgA17 THR 102 HA -0.44 0.23 0.92 -0.75 4.39 4.34 1sjgA17 THR 102 HB -0.08 -0.07 -0.02 -0.04 4.32 4.11 1sjgA17 THR 102 HG23 0.01 0.01 -0.35 -0.04 1.22 0.85 1sjgA17 LYS 103 H -0.14 0.24 0.13 -0.55 8.42 8.09 1sjgA17 LYS 103 HA -0.11 0.27 1.07 -0.75 4.32 4.80 1sjgA17 LYS 103 HB2 -0.06 -0.06 -0.00 -0.04 1.87 1.71 1sjgA17 LYS 103 HB3 -0.07 0.00 0.13 -0.04 1.79 1.82 1sjgA17 LYS 103 HG2 -0.04 0.00 -0.01 -0.04 1.46 1.37 1sjgA17 LYS 103 HG3 -0.06 0.04 -0.10 -0.04 1.46 1.30 1sjgA17 LYS 103 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.54 1sjgA17 LYS 103 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.60 1sjgA17 LYS 103 HE2 -0.06 0.02 0.03 -0.04 2.99 2.94 1sjgA17 LYS 103 HE3 -0.06 0.05 0.08 -0.04 2.99 3.02 1sjgA17 GLY 104 H -0.13 0.51 -0.06 -0.55 8.43 8.20 1sjgA17 GLY 104 HA2 -0.09 0.04 0.32 -0.51 4.01 3.77 1sjgA17 GLY 104 HA3 -0.14 0.05 0.52 -0.51 4.01 3.92 1sjgA17 ILE 105 H -0.23 0.07 -0.28 -0.55 8.25 7.26 1sjgA17 ILE 105 HA -0.12 0.12 0.67 -0.75 4.18 4.09 1sjgA17 ILE 105 HB -0.52 0.07 -0.13 -0.04 1.89 1.27 1sjgA17 ILE 105 HG12 -0.28 -0.15 -0.19 -0.04 1.49 0.83 1sjgA17 ILE 105 HG13 -0.34 0.12 -0.05 -0.04 1.21 0.90 1sjgA17 ILE 105 HG23 -0.14 0.01 -0.22 -0.04 0.93 0.54 1sjgA17 ILE 105 HD13 -0.09 0.02 -0.03 -0.04 0.88 0.74 1sjgA17 LEU 106 H -0.06 0.15 0.05 -0.55 8.37 7.95 1sjgA17 LEU 106 HA -0.06 0.26 0.99 -0.75 4.35 4.78 1sjgA17 LEU 106 HB2 -0.04 0.01 0.01 -0.04 1.64 1.58 1sjgA17 LEU 106 HB3 -0.02 -0.04 0.15 -0.04 1.64 1.69 1sjgA17 LEU 106 HG -0.01 0.03 -0.24 -0.04 1.64 1.38 1sjgA17 LEU 106 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.88 1sjgA17 LEU 106 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.80 1sjgA17 PRO 107 HA 0.15 0.00 0.50 -0.51 4.44 4.58 1sjgA17 PRO 107 HB2 0.07 -0.02 -0.18 -0.04 2.28 2.11 1sjgA17 PRO 107 HB3 0.21 0.01 -0.03 -0.04 2.02 2.17 1sjgA17 PRO 107 HG2 -0.04 -0.05 0.03 -0.04 2.03 1.93 1sjgA17 PRO 107 HG3 -0.21 0.08 -0.02 -0.04 2.03 1.84 1sjgA17 PRO 107 HD2 -0.03 0.03 0.18 -0.04 3.68 3.82 1sjgA17 PRO 107 HD3 -0.11 0.64 0.19 -0.04 3.65 4.34 1sjgA17 ASN 108 H 0.09 0.10 0.10 -0.55 8.53 8.27 1sjgA17 ASN 108 HA 0.03 0.27 0.72 -0.75 4.76 5.02 1sjgA17 ASN 108 HB2 0.03 -0.23 -0.52 -0.04 2.88 2.12 1sjgA17 ASN 108 HB3 0.00 0.16 -0.18 -0.04 2.79 2.73 1sjgA17 ASN 108 HD21 0.07 -0.01 0.04 -0.04 7.03 7.09 1sjgA17 ASN 108 HD22 0.07 -0.13 -0.12 -0.04 7.74 7.52 1sjgA17 LYS 109 H 0.03 0.33 0.08 -0.55 8.42 8.31 1sjgA17 LYS 109 HA 0.05 0.08 0.42 -0.75 4.32 4.11 1sjgA17 LYS 109 HB2 0.03 0.06 0.04 -0.04 1.87 1.97 1sjgA17 LYS 109 HB3 0.03 -0.00 0.05 -0.04 1.79 1.83 1sjgA17 LYS 109 HG2 0.03 -0.01 -0.07 -0.04 1.46 1.37 1sjgA17 LYS 109 HG3 0.03 -0.02 0.08 -0.04 1.46 1.51 1sjgA17 LYS 109 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1sjgA17 LYS 109 HD3 0.02 0.00 -0.00 -0.04 1.68 1.66 1sjgA17 LYS 109 HE2 0.02 0.03 -0.06 -0.04 2.99 2.93 1sjgA17 LYS 109 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1sjgA17 ALA 110 H 0.05 0.05 -0.43 -0.55 8.40 7.53 1sjgA17 ALA 110 HA 0.07 0.05 0.24 -0.75 4.34 3.95 1sjgA17 ALA 110 HB3 0.05 0.06 0.02 -0.04 1.41 1.50 1sjgA17 HIS 111 H 0.11 0.21 -0.10 -0.55 8.41 8.08 1sjgA17 HIS 111 HA 0.04 0.08 0.32 -0.75 4.63 4.31 1sjgA17 HIS 111 HB2 0.03 -0.02 -0.16 -0.04 3.26 3.07 1sjgA17 HIS 111 HB3 0.02 0.18 -0.06 -0.04 3.20 3.30 1sjgA17 HIS 111 HD2 0.02 -0.04 -0.00 -0.04 6.97 6.90 1sjgA17 HIS 111 HE1 0.02 0.03 -0.01 -0.04 7.75 7.74 1sjgA17 SER 112 H 0.07 0.53 0.19 -0.55 8.46 8.71 1sjgA17 SER 112 HA -0.10 0.17 0.46 -0.75 4.49 4.26 1sjgA17 SER 112 HB2 -0.15 0.01 -0.00 -0.04 3.95 3.77 1sjgA17 SER 112 HB3 -0.13 0.02 0.04 -0.04 3.93 3.82