============================================================================= 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 -7.716 -12.692 -7.715 -99.200 -91.000 TRP 13 1.040 -5.983 -6.612 13.691 -99.200 -91.000 TRP6 13 1.020 -7.849 -7.132 15.030 -99.200 -91.000 PHE 20 1.000 1.805 -8.654 6.725 -99.200 -91.000 HIS 36 0.900 -9.517 7.408 1.490 -99.200 -91.000 TYR 41 0.840 0.514 1.728 -0.389 -99.200 -91.000 HIS 47 0.900 14.906 8.217 -0.200 -99.200 -91.000 TYR 57 0.840 -4.240 6.064 5.021 -99.200 -91.000 HIS 67 0.900 11.322 9.915 -4.188 -99.200 -91.000 TRP 69 1.040 4.010 19.262 -1.261 -99.200 -91.000 TRP6 69 1.020 5.202 20.445 0.392 -99.200 -91.000 PHE 71 1.000 1.314 8.104 -4.582 -99.200 -91.000 HIS 77 0.900 -1.119 11.714 -10.943 -99.200 -91.000 TYR 89 0.840 0.621 -5.019 -6.496 -99.200 -91.000 TYR 99 0.840 -8.877 -14.395 -2.172 -99.200 -91.000 HIS 111 0.900 10.047 -1.475 -9.610 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjgA4 MET 1 HA -0.00 0.00 0.16 -0.75 4.52 3.93 1sjgA4 MET 1 HB2 -0.00 0.04 0.01 -0.04 2.15 2.16 1sjgA4 MET 1 HB3 0.00 -0.10 -0.01 -0.04 2.03 1.88 1sjgA4 MET 1 HG2 0.02 -0.02 -0.34 -0.04 2.63 2.25 1sjgA4 MET 1 HG3 0.01 0.02 -0.03 -0.04 2.56 2.51 1sjgA4 MET 1 HE3 0.00 0.01 -0.02 -0.04 2.10 2.05 1sjgA4 SER 2 H -0.01 0.19 -0.01 -0.55 8.46 8.09 1sjgA4 SER 2 HA -0.03 0.15 0.75 -0.75 4.49 4.61 1sjgA4 SER 2 HB2 0.06 0.10 -0.26 -0.04 3.95 3.80 1sjgA4 SER 2 HB3 0.07 0.06 -0.05 -0.04 3.93 3.98 1sjgA4 PHE 3 H 0.32 0.17 0.10 -0.55 8.34 8.38 1sjgA4 PHE 3 HA 0.11 0.28 0.62 -0.75 4.62 4.88 1sjgA4 PHE 3 HB2 0.08 -0.01 0.16 -0.04 3.15 3.33 1sjgA4 PHE 3 HB3 0.33 0.01 -0.08 -0.04 3.06 3.28 1sjgA4 PHE 3 HD2 0.14 -0.01 -0.09 -0.04 7.28 7.28 1sjgA4 PHE 3 HE2 0.04 0.03 -0.07 -0.04 7.38 7.33 1sjgA4 PHE 3 HZ 0.05 0.03 -0.03 -0.04 7.32 7.33 1sjgA4 GLU 4 H 0.07 0.79 0.38 -0.55 8.60 9.29 1sjgA4 GLU 4 HA 0.05 0.15 0.91 -0.75 4.29 4.64 1sjgA4 GLU 4 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 1sjgA4 GLU 4 HB3 0.00 0.04 0.03 -0.04 1.99 2.01 1sjgA4 GLU 4 HG2 -0.01 -0.10 -0.00 -0.04 2.34 2.18 1sjgA4 GLU 4 HG3 0.01 0.05 -0.02 -0.04 2.34 2.34 1sjgA4 LYS 5 H 0.02 0.16 0.16 -0.55 8.42 8.20 1sjgA4 LYS 5 HA 0.11 0.05 0.86 -0.75 4.32 4.58 1sjgA4 LYS 5 HB2 0.00 -0.01 0.07 -0.04 1.87 1.90 1sjgA4 LYS 5 HB3 -0.01 0.00 0.12 -0.04 1.79 1.86 1sjgA4 LYS 5 HG2 -0.04 0.00 -0.41 -0.04 1.46 0.98 1sjgA4 LYS 5 HG3 0.02 0.10 -0.04 -0.04 1.46 1.50 1sjgA4 LYS 5 HD2 -0.04 -0.05 -0.15 -0.04 1.69 1.41 1sjgA4 LYS 5 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.53 1sjgA4 LYS 5 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1sjgA4 LYS 5 HE3 -0.05 0.04 -0.15 -0.04 2.99 2.79 1sjgA4 ILE 6 H 0.01 0.32 0.36 -0.55 8.25 8.39 1sjgA4 ILE 6 HA -0.05 0.13 0.72 -0.75 4.18 4.23 1sjgA4 ILE 6 HB -0.02 -0.01 -0.01 -0.04 1.89 1.81 1sjgA4 ILE 6 HG12 0.06 -0.00 -0.15 -0.04 1.49 1.35 1sjgA4 ILE 6 HG13 -0.10 -0.00 -0.27 -0.04 1.21 0.81 1sjgA4 ILE 6 HG23 -0.04 0.03 -0.04 -0.04 0.93 0.84 1sjgA4 ILE 6 HD13 0.03 0.01 -0.31 -0.04 0.88 0.57 1sjgA4 CYS 7 H -0.11 0.39 0.26 -0.55 8.50 8.50 1sjgA4 CYS 7 HA -0.20 0.11 0.48 -0.75 4.58 4.21 1sjgA4 CYS 7 HB2 -0.65 -0.01 -0.18 -0.04 2.97 2.09 1sjgA4 CYS 7 HB3 -0.48 -0.14 0.15 -0.04 2.97 2.46 1sjgA4 SER 8 H -0.17 0.18 0.20 -0.55 8.46 8.12 1sjgA4 SER 8 HA -0.08 -0.01 1.18 -0.75 4.49 4.83 1sjgA4 SER 8 HB2 -0.08 0.39 0.40 -0.04 3.95 4.62 1sjgA4 SER 8 HB3 -0.06 0.04 0.16 -0.04 3.93 4.03 1sjgA4 LEU 9 H -0.10 0.19 -0.28 -0.55 8.37 7.64 1sjgA4 LEU 9 HA -0.16 0.17 0.39 -0.75 4.35 3.99 1sjgA4 LEU 9 HB2 -0.13 0.08 -0.17 -0.04 1.64 1.38 1sjgA4 LEU 9 HB3 -0.19 -0.20 -0.21 -0.04 1.64 1.00 1sjgA4 LEU 9 HG -0.39 0.04 -0.07 -0.04 1.64 1.18 1sjgA4 LEU 9 HD13 -0.15 0.07 -0.03 -0.04 0.93 0.77 1sjgA4 LEU 9 HD23 -0.15 -0.08 -0.11 -0.04 0.89 0.51 1sjgA4 ASP 10 H -0.15 0.23 -0.41 -0.55 8.40 7.52 1sjgA4 ASP 10 HA -0.30 0.08 0.44 -0.75 4.63 4.10 1sjgA4 ASP 10 HB2 -0.07 -0.00 0.12 -0.04 2.71 2.72 1sjgA4 ASP 10 HB3 -0.03 -0.05 0.04 -0.04 2.70 2.62 1sjgA4 ASP 11 H -0.06 0.40 -0.41 -0.55 8.40 7.79 1sjgA4 ASP 11 HA 0.26 0.13 0.63 -0.75 4.63 4.90 1sjgA4 ASP 11 HB2 -0.04 0.07 0.09 -0.04 2.71 2.78 1sjgA4 ASP 11 HB3 0.21 0.00 -0.01 -0.04 2.70 2.87 1sjgA4 ILE 12 H -0.01 0.21 -0.04 -0.55 8.25 7.85 1sjgA4 ILE 12 HA 0.26 0.10 0.72 -0.75 4.18 4.51 1sjgA4 ILE 12 HB 0.24 -0.01 -0.12 -0.04 1.89 1.96 1sjgA4 ILE 12 HG12 0.07 -0.05 -0.24 -0.04 1.49 1.23 1sjgA4 ILE 12 HG13 0.03 0.01 -0.41 -0.04 1.21 0.80 1sjgA4 ILE 12 HG23 -0.01 0.00 -0.10 -0.04 0.93 0.78 1sjgA4 ILE 12 HD13 0.09 -0.02 -0.19 -0.04 0.88 0.72 1sjgA4 TRP 13 H 0.37 0.13 0.07 -0.55 7.97 7.99 1sjgA4 TRP 13 HA 0.01 0.22 0.72 -0.75 4.62 4.82 1sjgA4 TRP 13 HB2 0.00 0.00 -0.02 -0.04 3.23 3.18 1sjgA4 TRP 13 HB3 0.00 -0.03 0.06 -0.04 3.23 3.22 1sjgA4 TRP 13 HD1 0.03 0.17 -0.46 -0.04 7.22 6.92 1sjgA4 TRP 13 HE1 0.02 0.38 -0.09 -0.04 10.20 10.46 1sjgA4 TRP 13 HE3 0.00 -0.05 0.02 -0.04 7.59 7.52 1sjgA4 TRP 13 HZ2 0.01 0.00 0.01 -0.04 7.44 7.42 1sjgA4 TRP 13 HZ3 0.00 -0.04 -0.01 -0.04 7.13 7.05 1sjgA4 TRP 13 HH2 0.00 -0.04 -0.01 -0.04 7.19 7.10 1sjgA4 VAL 14 H 0.27 0.13 0.12 -0.55 8.24 8.20 1sjgA4 VAL 14 HA 0.06 0.15 0.48 -0.75 4.13 4.06 1sjgA4 VAL 14 HB 0.12 0.01 0.13 -0.04 2.12 2.34 1sjgA4 VAL 14 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.85 1sjgA4 VAL 14 HG23 0.04 0.01 0.01 -0.04 0.95 0.97 1sjgA4 GLY 15 H 0.01 0.84 0.45 -0.55 8.43 9.18 1sjgA4 GLY 15 HA2 -0.02 -0.10 0.42 -0.51 4.01 3.80 1sjgA4 GLY 15 HA3 0.03 0.12 0.75 -0.51 4.01 4.40 1sjgA4 GLU 16 H 0.05 0.33 -0.26 -0.55 8.60 8.17 1sjgA4 GLU 16 HA 0.00 0.16 0.76 -0.75 4.29 4.46 1sjgA4 GLU 16 HB2 0.15 0.07 0.04 -0.04 2.09 2.31 1sjgA4 GLU 16 HB3 0.08 0.00 0.03 -0.04 1.99 2.06 1sjgA4 GLU 16 HG2 0.11 0.02 -0.35 -0.04 2.34 2.09 1sjgA4 GLU 16 HG3 0.13 -0.02 -0.06 -0.04 2.34 2.35 1sjgA4 MET 17 H -0.02 0.30 0.18 -0.55 8.47 8.39 1sjgA4 MET 17 HA -0.02 0.25 0.66 -0.75 4.52 4.66 1sjgA4 MET 17 HB2 -0.06 -0.00 -0.13 -0.04 2.15 1.92 1sjgA4 MET 17 HB3 -0.10 -0.05 -0.03 -0.04 2.03 1.80 1sjgA4 MET 17 HG2 -0.04 -0.07 -0.04 -0.04 2.63 2.43 1sjgA4 MET 17 HG3 -0.03 0.36 0.00 -0.04 2.56 2.84 1sjgA4 MET 17 HE3 0.07 0.02 -0.33 -0.04 2.10 1.82 1sjgA4 GLU 18 H -0.06 0.64 0.28 -0.55 8.60 8.92 1sjgA4 GLU 18 HA -0.18 0.14 0.87 -0.75 4.29 4.36 1sjgA4 GLU 18 HB2 -0.09 0.08 -0.25 -0.04 2.09 1.78 1sjgA4 GLU 18 HB3 -0.11 -0.02 -0.10 -0.04 1.99 1.72 1sjgA4 GLU 18 HG2 -0.37 0.01 -0.07 -0.04 2.34 1.87 1sjgA4 GLU 18 HG3 -1.24 0.13 -0.16 -0.04 2.34 1.04 1sjgA4 THR 19 H -0.36 0.13 0.19 -0.55 8.28 7.69 1sjgA4 THR 19 HA -0.21 0.35 1.06 -0.75 4.39 4.83 1sjgA4 THR 19 HB -0.20 -0.06 0.16 -0.04 4.32 4.18 1sjgA4 THR 19 HG23 -0.10 0.01 -0.22 -0.04 1.22 0.87 1sjgA4 PHE 20 H -0.04 0.81 0.45 -0.55 8.34 9.00 1sjgA4 PHE 20 HA -0.03 0.13 0.72 -0.75 4.62 4.69 1sjgA4 PHE 20 HB2 -0.04 -0.03 -0.06 -0.04 3.15 2.97 1sjgA4 PHE 20 HB3 -0.03 0.11 0.03 -0.04 3.06 3.14 1sjgA4 PHE 20 HD2 -0.02 0.01 -0.08 -0.04 7.28 7.14 1sjgA4 PHE 20 HE2 0.00 -0.01 -0.12 -0.04 7.38 7.21 1sjgA4 PHE 20 HZ 0.03 0.01 -0.15 -0.04 7.32 7.17 1sjgA4 GLU 21 H 0.14 0.20 0.18 -0.55 8.60 8.57 1sjgA4 GLU 21 HA 0.00 0.21 1.23 -0.75 4.29 4.97 1sjgA4 GLU 21 HB2 0.01 -0.05 -0.07 -0.04 2.09 1.94 1sjgA4 GLU 21 HB3 0.02 0.03 0.04 -0.04 1.99 2.03 1sjgA4 GLU 21 HG2 -0.01 0.16 -0.21 -0.04 2.34 2.24 1sjgA4 GLU 21 HG3 -0.02 -0.07 -0.64 -0.04 2.34 1.57 1sjgA4 THR 22 H -0.04 0.69 0.27 -0.55 8.28 8.64 1sjgA4 THR 22 HA -0.03 0.22 0.53 -0.75 4.39 4.35 1sjgA4 THR 22 HB -0.07 -0.03 0.14 -0.04 4.32 4.32 1sjgA4 THR 22 HG23 -0.15 0.11 -0.01 -0.04 1.22 1.12 1sjgA4 SER 23 H -0.03 0.22 0.16 -0.55 8.46 8.27 1sjgA4 SER 23 HA -0.01 0.16 0.46 -0.75 4.49 4.33 1sjgA4 SER 23 HB2 -0.01 -0.02 0.07 -0.04 3.95 3.94 1sjgA4 SER 23 HB3 -0.01 0.04 0.12 -0.04 3.93 4.03 1sjgA4 ASP 24 H -0.04 -0.03 -0.31 -0.55 8.40 7.47 1sjgA4 ASP 24 HA -0.02 0.16 0.47 -0.75 4.63 4.49 1sjgA4 ASP 24 HB2 -0.04 0.04 0.06 -0.04 2.71 2.73 1sjgA4 ASP 24 HB3 -0.06 -0.11 0.01 -0.04 2.70 2.50 1sjgA4 GLY 25 H -0.03 0.19 -0.51 -0.55 8.43 7.53 1sjgA4 GLY 25 HA2 -0.02 0.07 0.19 -0.51 4.01 3.74 1sjgA4 GLY 25 HA3 -0.02 0.20 0.72 -0.51 4.01 4.39 1sjgA4 THR 26 H -0.06 -0.05 -0.05 -0.55 8.28 7.56 1sjgA4 THR 26 HA -0.06 0.20 0.81 -0.75 4.39 4.58 1sjgA4 THR 26 HB -0.19 -0.09 0.05 -0.04 4.32 4.06 1sjgA4 THR 26 HG23 -0.14 0.03 -0.14 -0.04 1.22 0.93 1sjgA4 GLU 27 H -0.03 0.20 0.15 -0.55 8.60 8.38 1sjgA4 GLU 27 HA -0.03 0.17 0.98 -0.75 4.29 4.66 1sjgA4 GLU 27 HB2 -0.01 0.05 -0.00 -0.04 2.09 2.08 1sjgA4 GLU 27 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.94 1sjgA4 GLU 27 HG2 -0.04 -0.02 -0.27 -0.04 2.34 1.97 1sjgA4 GLU 27 HG3 -0.02 0.02 -0.21 -0.04 2.34 2.09 1sjgA4 VAL 28 H -0.04 0.87 0.43 -0.55 8.24 8.95 1sjgA4 VAL 28 HA -0.06 0.08 0.89 -0.75 4.13 4.28 1sjgA4 VAL 28 HB -0.07 0.01 -0.05 -0.04 2.12 1.97 1sjgA4 VAL 28 HG13 -0.03 0.02 -0.34 -0.04 0.97 0.58 1sjgA4 VAL 28 HG23 -0.29 0.02 -0.39 -0.04 0.95 0.24 1sjgA4 LEU 29 H -0.24 0.87 0.15 -0.55 8.37 8.61 1sjgA4 LEU 29 HA -0.20 0.16 0.84 -0.75 4.35 4.39 1sjgA4 LEU 29 HB2 -0.26 -0.08 -0.10 -0.04 1.64 1.16 1sjgA4 LEU 29 HB3 -0.88 0.05 0.00 -0.04 1.64 0.76 1sjgA4 LEU 29 HG -0.18 -0.11 -0.25 -0.04 1.64 1.06 1sjgA4 LEU 29 HD13 -0.06 0.02 -0.14 -0.04 0.93 0.71 1sjgA4 LEU 29 HD23 -0.22 0.03 -0.40 -0.04 0.89 0.27 1sjgA4 ILE 30 H -0.09 0.79 0.28 -0.55 8.25 8.69 1sjgA4 ILE 30 HA -0.04 0.26 1.04 -0.75 4.18 4.68 1sjgA4 ILE 30 HB 0.12 -0.02 0.10 -0.04 1.89 2.05 1sjgA4 ILE 30 HG12 0.07 -0.05 -0.14 -0.04 1.49 1.33 1sjgA4 ILE 30 HG13 0.03 0.01 -0.14 -0.04 1.21 1.07 1sjgA4 ILE 30 HG23 0.04 -0.00 -0.29 -0.04 0.93 0.64 1sjgA4 ILE 30 HD13 0.12 -0.04 -0.24 -0.04 0.88 0.67 1sjgA4 VAL 31 H 0.04 0.75 0.34 -0.55 8.24 8.82 1sjgA4 VAL 31 HA -0.05 0.20 1.10 -0.75 4.13 4.62 1sjgA4 VAL 31 HB 0.12 0.01 -0.10 -0.04 2.12 2.12 1sjgA4 VAL 31 HG13 0.24 -0.00 0.05 -0.04 0.97 1.21 1sjgA4 VAL 31 HG23 -0.36 -0.01 -0.20 -0.04 0.95 0.34 1sjgA4 ASN 32 H -0.04 0.72 0.22 -0.55 8.53 8.88 1sjgA4 ASN 32 HA -0.00 0.20 1.02 -0.75 4.76 5.22 1sjgA4 ASN 32 HB2 0.00 -0.03 -0.17 -0.04 2.88 2.65 1sjgA4 ASN 32 HB3 0.01 0.21 0.02 -0.04 2.79 2.99 1sjgA4 ASN 32 HD21 -0.01 0.07 -0.48 -0.04 7.03 6.57 1sjgA4 ASN 32 HD22 -0.02 -0.03 -0.20 -0.04 7.74 7.44 1sjgA4 SER 33 H -0.01 0.77 0.06 -0.55 8.46 8.73 1sjgA4 SER 33 HA -0.05 0.15 1.04 -0.75 4.49 4.88 1sjgA4 SER 33 HB2 0.06 -0.14 0.10 -0.04 3.95 3.94 1sjgA4 SER 33 HB3 -0.26 0.14 -0.02 -0.04 3.93 3.75 1sjgA4 GLU 34 H 0.04 0.19 0.15 -0.55 8.60 8.44 1sjgA4 GLU 34 HA 0.04 0.16 0.47 -0.75 4.29 4.21 1sjgA4 GLU 34 HB2 0.05 0.02 0.08 -0.04 2.09 2.19 1sjgA4 GLU 34 HB3 0.06 -0.02 0.12 -0.04 1.99 2.10 1sjgA4 GLU 34 HG2 0.04 0.04 -0.17 -0.04 2.34 2.21 1sjgA4 GLU 34 HG3 0.04 0.01 0.04 -0.04 2.34 2.39 1sjgA4 GLU 35 H 0.11 -0.01 -0.04 -0.55 8.60 8.12 1sjgA4 GLU 35 HA 0.08 0.18 0.40 -0.75 4.29 4.20 1sjgA4 GLU 35 HB2 0.12 -0.02 0.05 -0.04 2.09 2.20 1sjgA4 GLU 35 HB3 0.26 -0.01 0.06 -0.04 1.99 2.26 1sjgA4 GLU 35 HG2 0.18 0.04 -0.10 -0.04 2.34 2.42 1sjgA4 GLU 35 HG3 0.08 0.02 0.04 -0.04 2.34 2.45 1sjgA4 HIS 36 H 0.24 -0.12 -0.21 -0.55 8.41 7.78 1sjgA4 HIS 36 HA 0.06 0.24 0.91 -0.75 4.63 5.08 1sjgA4 HIS 36 HB2 0.16 -0.03 0.01 -0.04 3.26 3.36 1sjgA4 HIS 36 HB3 0.10 0.03 -0.03 -0.04 3.20 3.25 1sjgA4 HIS 36 HD2 0.09 -0.20 -0.32 -0.04 6.97 6.49 1sjgA4 HIS 36 HE1 0.01 -0.17 0.05 -0.04 7.75 7.60 1sjgA4 GLY 37 H 0.12 0.01 -0.15 -0.55 8.43 7.86 1sjgA4 GLY 37 HA2 0.05 0.08 0.27 -0.51 4.01 3.89 1sjgA4 GLY 37 HA3 0.06 0.23 0.78 -0.51 4.01 4.57 1sjgA4 VAL 38 H 0.03 0.15 0.15 -0.55 8.24 8.02 1sjgA4 VAL 38 HA 0.04 0.37 1.22 -0.75 4.13 5.01 1sjgA4 VAL 38 HB 0.01 -0.06 0.00 -0.04 2.12 2.03 1sjgA4 VAL 38 HG13 0.00 -0.02 0.04 -0.04 0.97 0.95 1sjgA4 VAL 38 HG23 0.02 0.00 -0.26 -0.04 0.95 0.66 1sjgA4 LYS 39 H 0.08 0.77 0.39 -0.55 8.42 9.10 1sjgA4 LYS 39 HA 0.11 0.19 0.91 -0.75 4.32 4.78 1sjgA4 LYS 39 HB2 0.22 -0.03 0.04 -0.04 1.87 2.06 1sjgA4 LYS 39 HB3 0.26 -0.01 -0.11 -0.04 1.79 1.89 1sjgA4 LYS 39 HG2 0.14 0.01 -0.14 -0.04 1.46 1.43 1sjgA4 LYS 39 HG3 0.11 0.06 -0.11 -0.04 1.46 1.48 1sjgA4 LYS 39 HD2 0.11 -0.11 -0.85 -0.04 1.69 0.80 1sjgA4 LYS 39 HD3 0.16 -0.04 -0.26 -0.04 1.68 1.50 1sjgA4 LYS 39 HE2 0.11 0.04 -0.18 -0.04 2.99 2.91 1sjgA4 LYS 39 HE3 0.18 0.07 -0.37 -0.04 2.99 2.83 1sjgA4 ALA 40 H 0.16 0.29 0.14 -0.55 8.40 8.45 1sjgA4 ALA 40 HA 0.06 0.22 0.95 -0.75 4.34 4.82 1sjgA4 ALA 40 HB3 0.12 0.04 -0.02 -0.04 1.41 1.51 1sjgA4 TYR 41 H -0.13 0.63 0.20 -0.55 8.29 8.43 1sjgA4 TYR 41 HA 0.20 0.45 1.05 -0.75 4.56 5.50 1sjgA4 TYR 41 HB2 0.06 -0.12 0.10 -0.04 3.06 3.06 1sjgA4 TYR 41 HB3 0.07 -0.01 -0.16 -0.04 2.98 2.85 1sjgA4 TYR 41 HD2 0.03 0.01 -0.18 -0.04 7.15 6.96 1sjgA4 TYR 41 HE2 -0.01 -0.01 -0.13 -0.04 6.85 6.66 1sjgA4 GLN 42 H 0.31 0.11 0.23 -0.55 8.47 8.57 1sjgA4 GLN 42 HA 0.15 0.12 0.49 -0.75 4.36 4.37 1sjgA4 GLN 42 HB2 0.14 -0.04 0.13 -0.04 2.15 2.33 1sjgA4 GLN 42 HB3 0.20 -0.01 0.22 -0.04 2.02 2.38 1sjgA4 GLN 42 HG2 0.20 -0.10 0.14 -0.04 2.40 2.60 1sjgA4 GLN 42 HG3 0.16 0.06 -0.11 -0.04 2.39 2.45 1sjgA4 GLN 42 HE21 0.14 -0.15 0.14 -0.04 6.97 7.06 1sjgA4 GLN 42 HE22 0.17 0.08 -0.04 -0.04 7.69 7.85 1sjgA4 ALA 43 H 0.01 0.58 0.30 -0.55 8.40 8.75 1sjgA4 ALA 43 HA -0.05 0.23 0.68 -0.75 4.34 4.44 1sjgA4 ALA 43 HB3 -0.08 -0.03 -0.34 -0.04 1.41 0.92 1sjgA4 MET 44 H 0.06 0.03 -0.27 -0.55 8.47 7.75 1sjgA4 MET 44 HA 0.04 0.07 0.33 -0.75 4.52 4.21 1sjgA4 MET 44 HB2 0.08 -0.00 0.12 -0.04 2.15 2.31 1sjgA4 MET 44 HB3 0.13 0.00 0.19 -0.04 2.03 2.31 1sjgA4 MET 44 HG2 0.15 0.04 -0.06 -0.04 2.63 2.71 1sjgA4 MET 44 HG3 0.09 -0.01 -0.08 -0.04 2.56 2.51 1sjgA4 MET 44 HE3 0.06 0.01 -0.05 -0.04 2.10 2.07 1sjgA4 CYS 45 H 0.04 0.44 0.20 -0.55 8.50 8.63 1sjgA4 CYS 45 HA 0.09 0.08 0.34 -0.75 4.58 4.33 1sjgA4 CYS 45 HB2 0.06 0.14 0.08 -0.04 2.97 3.21 1sjgA4 CYS 45 HB3 0.04 0.05 0.06 -0.04 2.97 3.08 1sjgA4 PRO 46 HA 0.04 0.18 0.70 -0.51 4.44 4.85 1sjgA4 PRO 46 HB2 0.04 0.06 0.03 -0.04 2.28 2.36 1sjgA4 PRO 46 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 1sjgA4 PRO 46 HG2 0.03 0.06 0.02 -0.04 2.03 2.10 1sjgA4 PRO 46 HG3 0.03 0.02 0.03 -0.04 2.03 2.07 1sjgA4 PRO 46 HD2 0.06 0.15 0.09 -0.04 3.68 3.94 1sjgA4 PRO 46 HD3 0.06 0.08 -0.01 -0.04 3.65 3.73 1sjgA4 HIS 47 H 0.16 -0.05 -0.48 -0.55 8.41 7.50 1sjgA4 HIS 47 HA 0.03 0.12 0.51 -0.75 4.63 4.53 1sjgA4 HIS 47 HB2 0.06 -0.02 0.02 -0.04 3.26 3.28 1sjgA4 HIS 47 HB3 0.07 0.02 -0.06 -0.04 3.20 3.18 1sjgA4 HIS 47 HD2 0.35 -0.03 -0.12 -0.04 6.97 7.13 1sjgA4 HIS 47 HE1 0.04 0.01 -0.05 -0.04 7.75 7.70 1sjgA4 GLN 48 H 0.07 0.02 -0.48 -0.55 8.47 7.54 1sjgA4 GLN 48 HA -0.05 0.39 0.29 -0.75 4.36 4.23 1sjgA4 GLN 48 HB2 0.01 0.03 0.12 -0.04 2.15 2.27 1sjgA4 GLN 48 HB3 0.01 -0.03 -0.03 -0.04 2.02 1.92 1sjgA4 GLN 48 HG2 -0.02 0.03 -0.28 -0.04 2.40 2.10 1sjgA4 GLN 48 HG3 -0.03 0.01 0.05 -0.04 2.39 2.37 1sjgA4 GLN 48 HE21 -0.02 -0.10 -0.09 -0.04 6.97 6.72 1sjgA4 GLN 48 HE22 0.01 -0.02 0.08 -0.04 7.69 7.72 1sjgA4 GLU 49 H -0.05 0.43 0.20 -0.55 8.60 8.64 1sjgA4 GLU 49 HA -0.03 -0.00 0.37 -0.75 4.29 3.87 1sjgA4 GLU 49 HB2 -0.05 0.03 0.11 -0.04 2.09 2.14 1sjgA4 GLU 49 HB3 -0.03 0.00 0.16 -0.04 1.99 2.08 1sjgA4 GLU 49 HG2 -0.03 -0.02 -0.00 -0.04 2.34 2.25 1sjgA4 GLU 49 HG3 -0.02 -0.01 -0.15 -0.04 2.34 2.12 1sjgA4 ILE 50 H -0.01 0.21 0.22 -0.55 8.25 8.11 1sjgA4 ILE 50 HA -0.01 -0.00 0.40 -0.75 4.18 3.82 1sjgA4 ILE 50 HB -0.01 0.11 -0.01 -0.04 1.89 1.93 1sjgA4 ILE 50 HG12 -0.01 -0.06 -0.18 -0.04 1.49 1.20 1sjgA4 ILE 50 HG13 -0.01 0.00 -0.05 -0.04 1.21 1.11 1sjgA4 ILE 50 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1sjgA4 ILE 50 HD13 -0.01 0.00 0.04 -0.04 0.88 0.88 1sjgA4 LEU 51 H -0.02 0.51 0.32 -0.55 8.37 8.64 1sjgA4 LEU 51 HA -0.02 0.13 0.91 -0.75 4.35 4.62 1sjgA4 LEU 51 HB2 -0.02 0.01 -0.03 -0.04 1.64 1.56 1sjgA4 LEU 51 HB3 -0.02 0.04 0.05 -0.04 1.64 1.67 1sjgA4 LEU 51 HG -0.03 0.04 0.00 -0.04 1.64 1.61 1sjgA4 LEU 51 HD13 -0.05 -0.08 -0.04 -0.04 0.93 0.72 1sjgA4 LEU 51 HD23 -0.03 0.02 0.02 -0.04 0.89 0.87 1sjgA4 LEU 52 H -0.02 0.17 0.09 -0.55 8.37 8.06 1sjgA4 LEU 52 HA -0.01 0.15 0.23 -0.75 4.35 3.96 1sjgA4 LEU 52 HB2 -0.02 0.06 0.05 -0.04 1.64 1.69 1sjgA4 LEU 52 HB3 -0.01 0.14 0.11 -0.04 1.64 1.85 1sjgA4 LEU 52 HG -0.06 -0.07 0.01 -0.04 1.64 1.47 1sjgA4 LEU 52 HD13 -0.03 0.06 0.00 -0.04 0.93 0.92 1sjgA4 LEU 52 HD23 -0.04 -0.03 0.11 -0.04 0.89 0.89 1sjgA4 SER 53 H -0.06 0.07 -0.03 -0.55 8.46 7.90 1sjgA4 SER 53 HA -0.08 0.12 0.24 -0.75 4.49 4.02 1sjgA4 SER 53 HB2 -0.15 -0.01 0.07 -0.04 3.95 3.83 1sjgA4 SER 53 HB3 -0.14 -0.01 0.11 -0.04 3.93 3.85 1sjgA4 GLU 54 H -0.04 -0.02 -0.33 -0.55 8.60 7.66 1sjgA4 GLU 54 HA -0.02 0.17 0.67 -0.75 4.29 4.36 1sjgA4 GLU 54 HB2 -0.03 -0.02 0.04 -0.04 2.09 2.04 1sjgA4 GLU 54 HB3 -0.02 0.03 0.19 -0.04 1.99 2.14 1sjgA4 GLU 54 HG2 -0.03 0.06 0.02 -0.04 2.34 2.35 1sjgA4 GLU 54 HG3 -0.05 -0.12 -0.04 -0.04 2.34 2.09 1sjgA4 GLY 55 H -0.01 0.22 -0.83 -0.55 8.43 7.27 1sjgA4 GLY 55 HA2 -0.01 0.12 0.31 -0.51 4.01 3.91 1sjgA4 GLY 55 HA3 -0.01 0.04 0.34 -0.51 4.01 3.88 1sjgA4 SER 56 H 0.02 0.26 0.06 -0.55 8.46 8.25 1sjgA4 SER 56 HA 0.02 0.15 0.70 -0.75 4.49 4.60 1sjgA4 SER 56 HB2 -0.03 -0.05 0.07 -0.04 3.95 3.90 1sjgA4 SER 56 HB3 -0.04 -0.05 -0.08 -0.04 3.93 3.72 1sjgA4 TYR 57 H 0.08 0.27 0.06 -0.55 8.29 8.16 1sjgA4 TYR 57 HA -0.04 0.15 0.84 -0.75 4.56 4.76 1sjgA4 TYR 57 HB2 0.01 0.03 -0.11 -0.04 3.06 2.95 1sjgA4 TYR 57 HB3 -0.01 0.01 0.04 -0.04 2.98 2.97 1sjgA4 TYR 57 HD2 -0.02 -0.04 -0.17 -0.04 7.15 6.89 1sjgA4 TYR 57 HE2 -0.08 -0.10 -0.16 -0.04 6.85 6.48 1sjgA4 GLU 58 H -0.41 0.64 0.23 -0.55 8.60 8.51 1sjgA4 GLU 58 HA -0.19 0.28 0.99 -0.75 4.29 4.62 1sjgA4 GLU 58 HB2 -0.22 0.01 0.09 -0.04 2.09 1.93 1sjgA4 GLU 58 HB3 -0.17 -0.10 0.14 -0.04 1.99 1.82 1sjgA4 GLU 58 HG2 -0.10 0.07 -0.01 -0.04 2.34 2.25 1sjgA4 GLU 58 HG3 -0.13 -0.01 -0.27 -0.04 2.34 1.89 1sjgA4 GLY 59 H -0.18 0.17 0.13 -0.55 8.43 8.00 1sjgA4 GLY 59 HA2 -0.18 0.07 0.27 -0.51 4.01 3.66 1sjgA4 GLY 59 HA3 -0.11 0.04 0.35 -0.51 4.01 3.77 1sjgA4 GLY 60 H -0.17 0.07 -0.10 -0.55 8.43 7.68 1sjgA4 GLY 60 HA2 -0.19 0.26 0.91 -0.51 4.01 4.48 1sjgA4 GLY 60 HA3 0.05 -0.01 0.37 -0.51 4.01 3.91 1sjgA4 VAL 61 H -0.36 0.41 -0.31 -0.55 8.24 7.44 1sjgA4 VAL 61 HA -0.05 0.35 1.23 -0.75 4.13 4.91 1sjgA4 VAL 61 HB -0.17 -0.09 0.04 -0.04 2.12 1.86 1sjgA4 VAL 61 HG13 -0.09 0.03 -0.07 -0.04 0.97 0.80 1sjgA4 VAL 61 HG23 -0.09 -0.03 -0.15 -0.04 0.95 0.65 1sjgA4 ILE 62 H 0.06 0.35 0.04 -0.55 8.25 8.16 1sjgA4 ILE 62 HA -0.10 0.20 0.81 -0.75 4.18 4.34 1sjgA4 ILE 62 HB -0.22 -0.05 -0.17 -0.04 1.89 1.41 1sjgA4 ILE 62 HG12 0.00 -0.15 -0.26 -0.04 1.49 1.05 1sjgA4 ILE 62 HG13 -0.26 0.07 -0.16 -0.04 1.21 0.82 1sjgA4 ILE 62 HG23 -0.54 0.01 -0.22 -0.04 0.93 0.14 1sjgA4 ILE 62 HD13 0.03 0.04 -0.16 -0.04 0.88 0.75 1sjgA4 THR 63 H -0.08 0.45 0.14 -0.55 8.28 8.24 1sjgA4 THR 63 HA -0.13 0.14 1.03 -0.75 4.39 4.67 1sjgA4 THR 63 HB -0.07 0.10 0.07 -0.04 4.32 4.38 1sjgA4 THR 63 HG23 -0.10 -0.04 -0.06 -0.04 1.22 0.98 1sjgA4 CYS 64 H -0.19 0.18 -0.02 -0.55 8.50 7.92 1sjgA4 CYS 64 HA -0.08 0.17 0.38 -0.75 4.58 4.30 1sjgA4 CYS 64 HB2 -0.21 0.04 0.01 -0.04 2.97 2.77 1sjgA4 CYS 64 HB3 -0.19 -0.15 -0.08 -0.04 2.97 2.51 1sjgA4 ARG 65 H -0.11 -0.05 -0.36 -0.55 8.46 7.38 1sjgA4 ARG 65 HA -0.09 -0.04 0.27 -0.75 4.34 3.73 1sjgA4 ARG 65 HB2 -0.07 0.02 -0.12 -0.04 1.90 1.69 1sjgA4 ARG 65 HB3 -0.05 0.08 -0.05 -0.04 1.80 1.74 1sjgA4 ARG 65 HG2 -0.06 -0.05 -0.10 -0.04 1.67 1.41 1sjgA4 ARG 65 HG3 -0.07 0.00 -0.09 -0.04 1.67 1.47 1sjgA4 ARG 65 HD2 -0.06 -0.01 -0.09 -0.04 3.22 3.02 1sjgA4 ARG 65 HD3 -0.04 0.07 -0.06 -0.04 3.22 3.14 1sjgA4 ALA 66 H -0.10 -0.08 -0.02 -0.55 8.40 7.65 1sjgA4 ALA 66 HA -0.16 0.08 0.26 -0.75 4.34 3.77 1sjgA4 ALA 66 HB3 -0.58 0.08 -0.04 -0.04 1.41 0.82 1sjgA4 HIS 67 H -0.08 0.07 -0.02 -0.55 8.41 7.84 1sjgA4 HIS 67 HA 0.05 0.33 1.02 -0.75 4.63 5.27 1sjgA4 HIS 67 HB2 0.15 0.02 0.11 -0.04 3.26 3.50 1sjgA4 HIS 67 HB3 0.31 0.02 -0.15 -0.04 3.20 3.34 1sjgA4 HIS 67 HD2 0.09 -0.04 -0.04 -0.04 6.97 6.93 1sjgA4 HIS 67 HE1 0.08 0.13 -0.03 -0.04 7.75 7.89 1sjgA4 LEU 68 H -0.06 -0.10 0.02 -0.55 8.37 7.68 1sjgA4 LEU 68 HA 0.10 0.32 1.11 -0.75 4.35 5.12 1sjgA4 LEU 68 HB2 0.05 0.26 0.21 -0.04 1.64 2.12 1sjgA4 LEU 68 HB3 -0.18 -0.01 -0.06 -0.04 1.64 1.36 1sjgA4 LEU 68 HG -0.07 0.02 -0.08 -0.04 1.64 1.46 1sjgA4 LEU 68 HD13 -0.13 -0.08 0.03 -0.04 0.93 0.70 1sjgA4 LEU 68 HD23 0.01 0.05 -0.50 -0.04 0.89 0.40 1sjgA4 TRP 69 H 0.24 0.71 0.27 -0.55 7.97 8.64 1sjgA4 TRP 69 HA -0.01 0.19 0.88 -0.75 4.62 4.93 1sjgA4 TRP 69 HB2 0.00 0.03 0.05 -0.04 3.23 3.26 1sjgA4 TRP 69 HB3 -0.01 -0.10 0.25 -0.04 3.23 3.33 1sjgA4 TRP 69 HD1 -0.02 -0.06 -0.06 -0.04 7.22 7.05 1sjgA4 TRP 69 HE1 -0.01 -0.01 -0.05 -0.04 10.20 10.08 1sjgA4 TRP 69 HE3 -0.00 0.04 -0.03 -0.04 7.59 7.55 1sjgA4 TRP 69 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.35 1sjgA4 TRP 69 HZ3 -0.00 0.01 -0.02 -0.04 7.13 7.08 1sjgA4 TRP 69 HH2 -0.01 0.00 -0.02 -0.04 7.19 7.13 1sjgA4 THR 70 H 0.27 0.15 0.27 -0.55 8.28 8.42 1sjgA4 THR 70 HA -0.07 0.24 0.89 -0.75 4.39 4.69 1sjgA4 THR 70 HB 0.01 0.02 -0.02 -0.04 4.32 4.29 1sjgA4 THR 70 HG23 -0.26 0.02 -0.16 -0.04 1.22 0.77 1sjgA4 PHE 71 H 0.07 0.33 0.20 -0.55 8.34 8.39 1sjgA4 PHE 71 HA -0.08 0.00 0.94 -0.75 4.62 4.73 1sjgA4 PHE 71 HB2 -0.08 -0.05 -0.18 -0.04 3.15 2.79 1sjgA4 PHE 71 HB3 -0.10 0.46 0.13 -0.04 3.06 3.51 1sjgA4 PHE 71 HD2 -0.09 -0.10 -0.42 -0.04 7.28 6.63 1sjgA4 PHE 71 HE2 -0.08 0.18 -0.43 -0.04 7.38 7.01 1sjgA4 PHE 71 HZ -0.04 -0.09 -0.05 -0.04 7.32 7.10 1sjgA4 ASN 72 H -0.46 0.77 0.27 -0.55 8.53 8.56 1sjgA4 ASN 72 HA 0.01 0.28 0.98 -0.75 4.76 5.28 1sjgA4 ASN 72 HB2 -0.05 0.03 0.04 -0.04 2.88 2.86 1sjgA4 ASN 72 HB3 -0.10 0.02 0.19 -0.04 2.79 2.87 1sjgA4 ASN 72 HD21 0.00 0.06 0.06 -0.04 7.03 7.11 1sjgA4 ASN 72 HD22 0.03 -0.01 0.07 -0.04 7.74 7.78 1sjgA4 ASP 73 H 0.04 0.74 0.23 -0.55 8.40 8.87 1sjgA4 ASP 73 HA 0.10 0.08 0.30 -0.75 4.63 4.36 1sjgA4 ASP 73 HB2 0.01 0.01 -0.22 -0.04 2.71 2.46 1sjgA4 ASP 73 HB3 0.09 -0.05 0.08 -0.04 2.70 2.78 1sjgA4 GLY 74 H 0.10 0.09 0.02 -0.55 8.43 8.10 1sjgA4 GLY 74 HA2 0.08 0.14 0.26 -0.51 4.01 3.98 1sjgA4 GLY 74 HA3 0.05 0.01 0.30 -0.51 4.01 3.86 1sjgA4 THR 75 H 0.02 -0.03 -0.19 -0.55 8.28 7.53 1sjgA4 THR 75 HA -0.00 0.18 0.57 -0.75 4.39 4.38 1sjgA4 THR 75 HB -0.00 -0.10 0.08 -0.04 4.32 4.26 1sjgA4 THR 75 HG23 -0.04 0.02 -0.02 -0.04 1.22 1.14 1sjgA4 GLY 76 H 0.00 0.17 -0.34 -0.55 8.43 7.72 1sjgA4 GLY 76 HA2 0.15 0.06 0.29 -0.51 4.01 4.01 1sjgA4 GLY 76 HA3 0.06 0.13 0.62 -0.51 4.01 4.31 1sjgA4 HIS 77 H -0.14 0.01 -0.08 -0.55 8.41 7.65 1sjgA4 HIS 77 HA -0.28 0.14 0.73 -0.75 4.63 4.47 1sjgA4 HIS 77 HB2 -0.13 0.08 -0.07 -0.04 3.26 3.11 1sjgA4 HIS 77 HB3 -0.17 -0.12 0.04 -0.04 3.20 2.90 1sjgA4 HIS 77 HD2 -0.09 -0.10 -0.11 -0.04 6.97 6.63 1sjgA4 HIS 77 HE1 -0.04 -0.07 0.06 -0.04 7.75 7.66 1sjgA4 GLY 78 H -0.48 0.24 0.22 -0.55 8.43 7.87 1sjgA4 GLY 78 HA2 -0.72 -0.05 0.85 -0.51 4.01 3.59 1sjgA4 GLY 78 HA3 -0.29 0.16 0.28 -0.51 4.01 3.65 1sjgA4 ILE 79 H -0.16 0.49 0.31 -0.55 8.25 8.33 1sjgA4 ILE 79 HA -0.22 0.16 0.79 -0.75 4.18 4.16 1sjgA4 ILE 79 HB 0.05 0.01 0.13 -0.04 1.89 2.03 1sjgA4 ILE 79 HG12 0.01 -0.01 -0.07 -0.04 1.49 1.38 1sjgA4 ILE 79 HG13 -0.06 0.03 -0.07 -0.04 1.21 1.08 1sjgA4 ILE 79 HG23 0.04 -0.00 -0.09 -0.04 0.93 0.83 1sjgA4 ILE 79 HD13 -0.12 -0.04 -0.24 -0.04 0.88 0.45 1sjgA4 ASN 80 H 0.05 0.40 0.13 -0.55 8.53 8.57 1sjgA4 ASN 80 HA 0.03 0.01 0.57 -0.75 4.76 4.62 1sjgA4 ASN 80 HB2 0.03 0.11 -0.11 -0.04 2.88 2.86 1sjgA4 ASN 80 HB3 0.19 -0.17 0.20 -0.04 2.79 2.96 1sjgA4 ASN 80 HD21 0.00 -0.05 -0.00 -0.04 7.03 6.94 1sjgA4 ASN 80 HD22 0.01 0.06 -0.04 -0.04 7.74 7.73 1sjgA4 PRO 81 HA 0.05 0.12 0.33 -0.51 4.44 4.43 1sjgA4 PRO 81 HB2 0.11 -0.05 -0.18 -0.04 2.28 2.12 1sjgA4 PRO 81 HB3 0.09 0.08 0.06 -0.04 2.02 2.21 1sjgA4 PRO 81 HG2 0.32 0.09 -0.01 -0.04 2.03 2.39 1sjgA4 PRO 81 HG3 0.23 0.13 0.04 -0.04 2.03 2.39 1sjgA4 PRO 81 HD2 0.09 0.04 0.14 -0.04 3.68 3.90 1sjgA4 PRO 81 HD3 0.10 0.19 0.41 -0.04 3.65 4.31 1sjgA4 ASP 82 H 0.02 0.16 0.06 -0.55 8.40 8.09 1sjgA4 ASP 82 HA -0.16 0.48 0.26 -0.75 4.63 4.45 1sjgA4 ASP 82 HB2 0.00 0.10 0.13 -0.04 2.71 2.90 1sjgA4 ASP 82 HB3 0.03 -0.07 0.14 -0.04 2.70 2.76 1sjgA4 ASP 83 H 0.04 0.07 -0.10 -0.55 8.40 7.87 1sjgA4 ASP 83 HA 0.07 0.17 0.44 -0.75 4.63 4.55 1sjgA4 ASP 83 HB2 0.05 0.01 0.06 -0.04 2.71 2.79 1sjgA4 ASP 83 HB3 0.05 0.05 0.17 -0.04 2.70 2.94 1sjgA4 CYS 84 H 0.07 0.32 -0.99 -0.55 8.50 7.35 1sjgA4 CYS 84 HA 0.15 0.20 0.55 -0.75 4.58 4.73 1sjgA4 CYS 84 HB2 0.15 -0.12 -0.17 -0.04 2.97 2.79 1sjgA4 CYS 84 HB3 0.21 0.08 -0.13 -0.04 2.97 3.09 1sjgA4 CYS 85 H 0.12 0.01 -0.35 -0.55 8.50 7.73 1sjgA4 CYS 85 HA 0.19 0.00 0.33 -0.75 4.58 4.35 1sjgA4 CYS 85 HB2 0.09 -0.03 0.04 -0.04 2.97 3.04 1sjgA4 CYS 85 HB3 0.06 0.33 0.27 -0.04 2.97 3.60 1sjgA4 LEU 86 H 0.35 0.55 0.28 -0.55 8.37 8.99 1sjgA4 LEU 86 HA 0.16 0.14 0.68 -0.75 4.35 4.58 1sjgA4 LEU 86 HB2 0.13 -0.16 0.13 -0.04 1.64 1.70 1sjgA4 LEU 86 HB3 0.04 0.04 -0.02 -0.04 1.64 1.66 1sjgA4 LEU 86 HG 0.41 0.06 0.07 -0.04 1.64 2.14 1sjgA4 LEU 86 HD13 0.08 0.02 -0.29 -0.04 0.93 0.71 1sjgA4 LEU 86 HD23 -0.29 -0.00 -0.10 -0.04 0.89 0.46 1sjgA4 ALA 87 H 0.08 0.08 0.19 -0.55 8.40 8.21 1sjgA4 ALA 87 HA -0.08 0.22 0.89 -0.75 4.34 4.62 1sjgA4 ALA 87 HB3 -0.19 -0.00 0.06 -0.04 1.41 1.24 1sjgA4 GLU 88 H -0.10 0.21 0.07 -0.55 8.60 8.23 1sjgA4 GLU 88 HA 0.01 0.32 1.05 -0.75 4.29 4.91 1sjgA4 GLU 88 HB2 0.06 0.01 -0.00 -0.04 2.09 2.11 1sjgA4 GLU 88 HB3 0.06 -0.03 -0.01 -0.04 1.99 1.97 1sjgA4 GLU 88 HG2 -0.01 -0.01 0.09 -0.04 2.34 2.37 1sjgA4 GLU 88 HG3 -0.02 -0.01 0.07 -0.04 2.34 2.35 1sjgA4 TYR 89 H 0.14 0.79 0.37 -0.55 8.29 9.03 1sjgA4 TYR 89 HA -0.01 0.18 0.71 -0.75 4.56 4.69 1sjgA4 TYR 89 HB2 0.00 -0.14 0.05 -0.04 3.06 2.92 1sjgA4 TYR 89 HB3 -0.04 0.30 0.02 -0.04 2.98 3.22 1sjgA4 TYR 89 HD2 0.00 0.10 -0.14 -0.04 7.15 7.06 1sjgA4 TYR 89 HE2 0.01 0.11 -0.20 -0.04 6.85 6.72 1sjgA4 PRO 90 HA 0.04 0.03 0.43 -0.51 4.44 4.44 1sjgA4 PRO 90 HB2 -0.06 -0.13 0.16 -0.04 2.28 2.22 1sjgA4 PRO 90 HB3 0.06 0.04 0.08 -0.04 2.02 2.16 1sjgA4 PRO 90 HG2 -0.05 -0.00 0.09 -0.04 2.03 2.03 1sjgA4 PRO 90 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 1sjgA4 PRO 90 HD2 -0.00 0.28 0.27 -0.04 3.68 4.19 1sjgA4 PRO 90 HD3 -0.01 0.28 0.30 -0.04 3.65 4.18 1sjgA4 VAL 91 H 0.04 0.19 0.26 -0.55 8.24 8.18 1sjgA4 VAL 91 HA -0.00 0.15 0.96 -0.75 4.13 4.49 1sjgA4 VAL 91 HB 0.01 0.06 0.08 -0.04 2.12 2.23 1sjgA4 VAL 91 HG13 -0.02 -0.03 -0.30 -0.04 0.97 0.57 1sjgA4 VAL 91 HG23 0.06 0.04 -0.21 -0.04 0.95 0.79 1sjgA4 GLU 92 H -0.17 0.87 0.37 -0.55 8.60 9.13 1sjgA4 GLU 92 HA -0.18 0.13 0.97 -0.75 4.29 4.46 1sjgA4 GLU 92 HB2 -1.13 0.12 0.25 -0.04 2.09 1.28 1sjgA4 GLU 92 HB3 -1.11 -0.04 -0.00 -0.04 1.99 0.80 1sjgA4 GLU 92 HG2 0.02 0.00 -0.24 -0.04 2.34 2.08 1sjgA4 GLU 92 HG3 -0.40 -0.03 -0.08 -0.04 2.34 1.79 1sjgA4 VAL 93 H -0.12 0.25 0.10 -0.55 8.24 7.93 1sjgA4 VAL 93 HA -0.08 0.20 1.09 -0.75 4.13 4.59 1sjgA4 VAL 93 HB -0.05 0.00 -0.14 -0.04 2.12 1.89 1sjgA4 VAL 93 HG13 -0.04 0.01 0.07 -0.04 0.97 0.98 1sjgA4 VAL 93 HG23 -0.06 -0.01 -0.19 -0.04 0.95 0.65 1sjgA4 LYS 94 H -0.04 0.66 0.35 -0.55 8.42 8.85 1sjgA4 LYS 94 HA -0.03 0.16 0.81 -0.75 4.32 4.50 1sjgA4 LYS 94 HB2 -0.00 -0.02 0.14 -0.04 1.87 1.94 1sjgA4 LYS 94 HB3 0.01 0.01 -0.02 -0.04 1.79 1.75 1sjgA4 LYS 94 HG2 0.02 0.03 -0.08 -0.04 1.46 1.39 1sjgA4 LYS 94 HG3 0.05 -0.01 -0.03 -0.04 1.46 1.43 1sjgA4 LYS 94 HD2 0.19 -0.04 -0.12 -0.04 1.69 1.68 1sjgA4 LYS 94 HD3 0.06 0.27 0.10 -0.04 1.68 2.07 1sjgA4 LYS 94 HE2 0.38 -0.04 -0.18 -0.04 2.99 3.11 1sjgA4 LYS 94 HE3 0.09 -0.07 -0.13 -0.04 2.99 2.84 1sjgA4 GLY 95 H -0.03 0.15 0.12 -0.55 8.43 8.12 1sjgA4 GLY 95 HA2 -0.08 -0.01 0.41 -0.51 4.01 3.81 1sjgA4 GLY 95 HA3 -0.05 0.07 0.35 -0.51 4.01 3.87 1sjgA4 ASP 96 H -0.13 0.14 0.14 -0.55 8.40 7.99 1sjgA4 ASP 96 HA -0.15 -0.01 0.31 -0.75 4.63 4.03 1sjgA4 ASP 96 HB2 -0.05 0.20 0.19 -0.04 2.71 3.01 1sjgA4 ASP 96 HB3 -0.06 -0.06 0.16 -0.04 2.70 2.69 1sjgA4 ASP 97 H -0.05 0.82 -0.30 -0.55 8.40 8.33 1sjgA4 ASP 97 HA -0.05 -0.20 1.18 -0.75 4.63 4.81 1sjgA4 ASP 97 HB2 -0.02 0.03 -0.25 -0.04 2.71 2.43 1sjgA4 ASP 97 HB3 0.01 0.06 -0.04 -0.04 2.70 2.69 1sjgA4 ILE 98 H -0.02 0.48 0.43 -0.55 8.25 8.59 1sjgA4 ILE 98 HA -0.02 0.31 1.20 -0.75 4.18 4.92 1sjgA4 ILE 98 HB -0.05 0.00 -0.01 -0.04 1.89 1.79 1sjgA4 ILE 98 HG12 -0.06 0.03 -0.08 -0.04 1.49 1.34 1sjgA4 ILE 98 HG13 -0.07 -0.20 -0.39 -0.04 1.21 0.50 1sjgA4 ILE 98 HG23 -0.03 -0.00 -0.28 -0.04 0.93 0.58 1sjgA4 ILE 98 HD13 -0.04 0.02 -0.19 -0.04 0.88 0.62 1sjgA4 TYR 99 H -0.10 0.70 0.38 -0.55 8.29 8.72 1sjgA4 TYR 99 HA 0.01 0.05 1.18 -0.75 4.56 5.04 1sjgA4 TYR 99 HB2 0.09 0.04 -0.29 -0.04 3.06 2.85 1sjgA4 TYR 99 HB3 0.02 -0.03 -0.13 -0.04 2.98 2.80 1sjgA4 TYR 99 HD2 0.16 -0.03 -0.20 -0.04 7.15 7.04 1sjgA4 TYR 99 HE2 -0.17 -0.00 -0.09 -0.04 6.85 6.54 1sjgA4 VAL 100 H 0.17 0.87 0.34 -0.55 8.24 9.07 1sjgA4 VAL 100 HA 0.03 0.27 1.15 -0.75 4.13 4.83 1sjgA4 VAL 100 HB 0.01 -0.06 -0.27 -0.04 2.12 1.77 1sjgA4 VAL 100 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.80 1sjgA4 VAL 100 HG23 0.02 0.06 -0.32 -0.04 0.95 0.67 1sjgA4 SER 101 H -0.11 0.84 0.26 -0.55 8.46 8.90 1sjgA4 SER 101 HA -0.42 0.23 0.79 -0.75 4.49 4.34 1sjgA4 SER 101 HB2 -2.07 -0.04 0.01 -0.04 3.95 1.81 1sjgA4 SER 101 HB3 -0.43 0.08 0.20 -0.04 3.93 3.73 1sjgA4 THR 102 H -0.13 0.67 0.23 -0.55 8.28 8.50 1sjgA4 THR 102 HA 0.17 0.23 0.80 -0.75 4.39 4.83 1sjgA4 THR 102 HB -0.06 0.13 0.04 -0.04 4.32 4.39 1sjgA4 THR 102 HG23 -0.12 -0.01 0.08 -0.04 1.22 1.13 1sjgA4 LYS 103 H -0.13 -0.03 -0.30 -0.55 8.42 7.41 1sjgA4 LYS 103 HA -0.02 0.26 0.25 -0.75 4.32 4.06 1sjgA4 LYS 103 HB2 -0.08 -0.11 0.15 -0.04 1.87 1.79 1sjgA4 LYS 103 HB3 -0.10 -0.03 0.11 -0.04 1.79 1.73 1sjgA4 LYS 103 HG2 0.01 0.00 -0.21 -0.04 1.46 1.22 1sjgA4 LYS 103 HG3 0.01 0.12 0.07 -0.04 1.46 1.62 1sjgA4 LYS 103 HD2 0.07 -0.05 0.05 -0.04 1.69 1.72 1sjgA4 LYS 103 HD3 0.06 -0.03 0.01 -0.04 1.68 1.68 1sjgA4 LYS 103 HE2 0.07 -0.03 -0.00 -0.04 2.99 2.99 1sjgA4 LYS 103 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 1sjgA4 GLY 104 H 0.01 0.24 0.24 -0.55 8.43 8.37 1sjgA4 GLY 104 HA2 0.02 -0.01 0.32 -0.51 4.01 3.82 1sjgA4 GLY 104 HA3 0.01 0.06 0.34 -0.51 4.01 3.91 1sjgA4 ILE 105 H 0.05 0.35 -0.69 -0.55 8.25 7.41 1sjgA4 ILE 105 HA 0.01 0.14 0.96 -0.75 4.18 4.53 1sjgA4 ILE 105 HB 0.15 -0.05 -0.12 -0.04 1.89 1.83 1sjgA4 ILE 105 HG12 -0.04 0.01 -0.19 -0.04 1.49 1.23 1sjgA4 ILE 105 HG13 0.00 0.19 -0.41 -0.04 1.21 0.95 1sjgA4 ILE 105 HG23 -0.30 0.01 -0.24 -0.04 0.93 0.36 1sjgA4 ILE 105 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.75 1sjgA4 LEU 106 H 0.03 0.16 0.04 -0.55 8.37 8.06 1sjgA4 LEU 106 HA 0.08 0.17 0.76 -0.75 4.35 4.61 1sjgA4 LEU 106 HB2 0.03 -0.02 0.03 -0.04 1.64 1.64 1sjgA4 LEU 106 HB3 0.00 0.09 0.07 -0.04 1.64 1.76 1sjgA4 LEU 106 HG 0.02 0.02 -0.05 -0.04 1.64 1.59 1sjgA4 LEU 106 HD13 0.03 -0.03 -0.23 -0.04 0.93 0.65 1sjgA4 LEU 106 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.85 1sjgA4 PRO 107 HA 0.15 -0.04 0.51 -0.51 4.44 4.54 1sjgA4 PRO 107 HB2 -0.59 0.09 0.03 -0.04 2.28 1.77 1sjgA4 PRO 107 HB3 -0.01 -0.05 0.14 -0.04 2.02 2.05 1sjgA4 PRO 107 HG2 -0.22 0.05 0.09 -0.04 2.03 1.91 1sjgA4 PRO 107 HG3 0.00 -0.01 0.09 -0.04 2.03 2.07 1sjgA4 PRO 107 HD2 -0.10 0.10 0.20 -0.04 3.68 3.84 1sjgA4 PRO 107 HD3 0.04 0.18 0.17 -0.04 3.65 3.99 1sjgA4 ASN 108 H 0.13 -0.02 0.18 -0.55 8.53 8.27 1sjgA4 ASN 108 HA 0.12 0.17 0.27 -0.75 4.76 4.56 1sjgA4 ASN 108 HB2 0.07 -0.01 -0.15 -0.04 2.88 2.75 1sjgA4 ASN 108 HB3 0.13 0.10 0.01 -0.04 2.79 2.99 1sjgA4 ASN 108 HD21 0.06 0.43 -0.27 -0.04 7.03 7.21 1sjgA4 ASN 108 HD22 0.06 -0.09 -0.08 -0.04 7.74 7.59 1sjgA4 LYS 109 H 0.11 0.17 0.13 -0.55 8.42 8.27 1sjgA4 LYS 109 HA 0.01 0.09 0.22 -0.75 4.32 3.89 1sjgA4 LYS 109 HB2 0.05 -0.02 0.14 -0.04 1.87 2.00 1sjgA4 LYS 109 HB3 0.06 0.08 0.10 -0.04 1.79 1.98 1sjgA4 LYS 109 HG2 0.00 0.05 -0.06 -0.04 1.46 1.40 1sjgA4 LYS 109 HG3 -0.02 -0.00 0.07 -0.04 1.46 1.47 1sjgA4 LYS 109 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 1sjgA4 LYS 109 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 1sjgA4 LYS 109 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1sjgA4 LYS 109 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1sjgA4 ALA 110 H 0.12 0.06 -0.59 -0.55 8.40 7.43 1sjgA4 ALA 110 HA 0.09 0.06 0.35 -0.75 4.34 4.08 1sjgA4 ALA 110 HB3 0.13 -0.03 -0.04 -0.04 1.41 1.43 1sjgA4 HIS 111 H 0.17 0.56 -0.34 -0.55 8.41 8.26 1sjgA4 HIS 111 HA 0.06 0.04 0.51 -0.75 4.63 4.49 1sjgA4 HIS 111 HB2 0.05 -0.09 0.05 -0.04 3.26 3.24 1sjgA4 HIS 111 HB3 0.07 -0.08 0.06 -0.04 3.20 3.21 1sjgA4 HIS 111 HD2 0.03 -0.06 -0.03 -0.04 6.97 6.87 1sjgA4 HIS 111 HE1 0.04 -0.02 -0.11 -0.04 7.75 7.61 1sjgA4 SER 112 H 0.08 0.33 0.24 -0.55 8.46 8.57 1sjgA4 SER 112 HA 0.02 -0.01 0.18 -0.75 4.49 3.92 1sjgA4 SER 112 HB2 0.06 -0.08 -0.15 -0.04 3.95 3.74 1sjgA4 SER 112 HB3 0.03 0.18 -0.18 -0.04 3.93 3.92