============================================================================= 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 -7.870 -13.283 -6.630 -99.200 -91.000 TRP 13 1.040 -6.974 -4.590 14.632 -99.200 -91.000 TRP6 13 1.020 -8.583 -4.160 16.301 -99.200 -91.000 PHE 20 1.000 1.842 -8.096 5.698 -99.200 -91.000 HIS 36 0.900 -8.787 3.477 -2.214 -99.200 -91.000 TYR 41 0.840 -2.527 1.725 -3.439 -99.200 -91.000 HIS 47 0.900 11.904 7.801 -4.661 -99.200 -91.000 TYR 57 0.840 -5.715 5.059 6.199 -99.200 -91.000 HIS 67 0.900 11.402 11.441 -1.406 -99.200 -91.000 TRP 69 1.040 8.600 15.713 0.063 -99.200 -91.000 TRP6 69 1.020 7.909 17.956 0.211 -99.200 -91.000 PHE 71 1.000 1.669 6.527 -1.498 -99.200 -91.000 HIS 77 0.900 -0.651 8.233 -11.490 -99.200 -91.000 TYR 89 0.840 -1.214 -6.613 -5.600 -99.200 -91.000 TYR 99 0.840 -7.177 -16.141 0.580 -99.200 -91.000 HIS 111 0.900 10.797 -2.957 -10.189 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjgA20 MET 1 HA -0.01 -0.08 0.22 -0.75 4.52 3.90 1sjgA20 MET 1 HB2 -0.03 -0.02 0.05 -0.04 2.15 2.12 1sjgA20 MET 1 HB3 -0.04 -0.01 0.01 -0.04 2.03 1.95 1sjgA20 MET 1 HG2 -0.06 -0.04 -0.02 -0.04 2.63 2.47 1sjgA20 MET 1 HG3 -0.06 -0.00 -0.13 -0.04 2.56 2.33 1sjgA20 MET 1 HE3 -0.00 0.02 0.06 -0.04 2.10 2.14 1sjgA20 SER 2 H -0.01 0.24 0.13 -0.55 8.46 8.28 1sjgA20 SER 2 HA -0.11 0.09 0.51 -0.75 4.49 4.22 1sjgA20 SER 2 HB2 0.00 0.17 -0.22 -0.04 3.95 3.87 1sjgA20 SER 2 HB3 0.04 0.03 -0.11 -0.04 3.93 3.85 1sjgA20 PHE 3 H 0.06 0.14 0.08 -0.55 8.34 8.07 1sjgA20 PHE 3 HA 0.09 0.22 0.36 -0.75 4.62 4.53 1sjgA20 PHE 3 HB2 -0.07 -0.01 0.13 -0.04 3.15 3.17 1sjgA20 PHE 3 HB3 -0.01 -0.02 -0.10 -0.04 3.06 2.90 1sjgA20 PHE 3 HD2 0.02 -0.02 -0.17 -0.04 7.28 7.08 1sjgA20 PHE 3 HE2 0.00 0.01 -0.12 -0.04 7.38 7.24 1sjgA20 PHE 3 HZ 0.01 0.03 -0.05 -0.04 7.32 7.27 1sjgA20 GLU 4 H 0.19 0.72 0.54 -0.55 8.60 9.50 1sjgA20 GLU 4 HA 0.26 0.19 1.00 -0.75 4.29 4.99 1sjgA20 GLU 4 HB2 0.08 -0.00 -0.03 -0.04 2.09 2.10 1sjgA20 GLU 4 HB3 0.08 -0.00 0.11 -0.04 1.99 2.13 1sjgA20 GLU 4 HG2 0.04 -0.04 0.02 -0.04 2.34 2.33 1sjgA20 GLU 4 HG3 0.04 0.15 -0.05 -0.04 2.34 2.44 1sjgA20 LYS 5 H 0.09 0.15 0.17 -0.55 8.42 8.28 1sjgA20 LYS 5 HA -0.39 0.32 0.92 -0.75 4.32 4.42 1sjgA20 LYS 5 HB2 -0.64 -0.03 0.09 -0.04 1.87 1.25 1sjgA20 LYS 5 HB3 -0.15 -0.02 0.19 -0.04 1.79 1.77 1sjgA20 LYS 5 HG2 -0.23 -0.03 -0.28 -0.04 1.46 0.88 1sjgA20 LYS 5 HG3 -0.44 0.18 0.17 -0.04 1.46 1.33 1sjgA20 LYS 5 HD2 -0.27 -0.04 -0.01 -0.04 1.69 1.33 1sjgA20 LYS 5 HD3 -0.14 -0.01 -0.03 -0.04 1.68 1.47 1sjgA20 LYS 5 HE2 -0.14 -0.01 -0.18 -0.04 2.99 2.62 1sjgA20 LYS 5 HE3 -0.19 -0.01 -0.08 -0.04 2.99 2.67 1sjgA20 ILE 6 H -0.18 0.37 0.36 -0.55 8.25 8.25 1sjgA20 ILE 6 HA -0.12 0.16 0.72 -0.75 4.18 4.18 1sjgA20 ILE 6 HB -0.03 0.01 -0.03 -0.04 1.89 1.81 1sjgA20 ILE 6 HG12 0.05 -0.01 -0.14 -0.04 1.49 1.36 1sjgA20 ILE 6 HG13 -0.30 0.00 -0.15 -0.04 1.21 0.72 1sjgA20 ILE 6 HG23 -0.15 0.02 -0.15 -0.04 0.93 0.60 1sjgA20 ILE 6 HD13 0.06 -0.01 -0.14 -0.04 0.88 0.76 1sjgA20 CYS 7 H -0.29 0.20 0.19 -0.55 8.50 8.06 1sjgA20 CYS 7 HA -0.34 0.16 0.43 -0.75 4.58 4.07 1sjgA20 CYS 7 HB2 -0.33 -0.12 0.15 -0.04 2.97 2.63 1sjgA20 CYS 7 HB3 -1.46 0.17 -0.10 -0.04 2.97 1.53 1sjgA20 SER 8 H -0.13 0.24 0.16 -0.55 8.46 8.18 1sjgA20 SER 8 HA -0.13 -0.01 1.09 -0.75 4.49 4.69 1sjgA20 SER 8 HB2 -0.04 -0.09 0.08 -0.04 3.95 3.87 1sjgA20 SER 8 HB3 -0.07 0.51 0.42 -0.04 3.93 4.75 1sjgA20 LEU 9 H -0.08 0.20 -0.59 -0.55 8.37 7.35 1sjgA20 LEU 9 HA -0.06 0.14 0.37 -0.75 4.35 4.04 1sjgA20 LEU 9 HB2 -0.07 0.10 -0.02 -0.04 1.64 1.61 1sjgA20 LEU 9 HB3 -0.08 -0.20 0.03 -0.04 1.64 1.34 1sjgA20 LEU 9 HG -0.08 -0.00 -0.01 -0.04 1.64 1.50 1sjgA20 LEU 9 HD13 -0.17 -0.01 -0.18 -0.04 0.93 0.53 1sjgA20 LEU 9 HD23 -0.08 0.04 0.01 -0.04 0.89 0.82 1sjgA20 ASP 10 H -0.07 0.35 -0.08 -0.55 8.40 8.06 1sjgA20 ASP 10 HA -0.17 0.09 0.35 -0.75 4.63 4.15 1sjgA20 ASP 10 HB2 -0.06 -0.06 0.12 -0.04 2.71 2.68 1sjgA20 ASP 10 HB3 -0.02 0.03 0.08 -0.04 2.70 2.76 1sjgA20 ASP 11 H 0.02 0.08 -0.73 -0.55 8.40 7.22 1sjgA20 ASP 11 HA 0.18 0.11 0.51 -0.75 4.63 4.68 1sjgA20 ASP 11 HB2 0.06 -0.07 0.05 -0.04 2.71 2.70 1sjgA20 ASP 11 HB3 0.06 0.08 0.15 -0.04 2.70 2.95 1sjgA20 ILE 12 H 0.08 0.30 -0.06 -0.55 8.25 8.03 1sjgA20 ILE 12 HA 0.24 0.11 0.93 -0.75 4.18 4.71 1sjgA20 ILE 12 HB 0.11 0.13 -0.09 -0.04 1.89 2.00 1sjgA20 ILE 12 HG12 0.04 0.05 -0.01 -0.04 1.49 1.53 1sjgA20 ILE 12 HG13 0.02 0.00 0.06 -0.04 1.21 1.25 1sjgA20 ILE 12 HG23 0.20 -0.01 -0.18 -0.04 0.93 0.90 1sjgA20 ILE 12 HD13 0.05 -0.02 -0.24 -0.04 0.88 0.61 1sjgA20 TRP 13 H 0.45 0.15 0.10 -0.55 7.97 8.13 1sjgA20 TRP 13 HA -0.01 0.16 0.55 -0.75 4.62 4.57 1sjgA20 TRP 13 HB2 0.00 0.01 0.04 -0.04 3.23 3.24 1sjgA20 TRP 13 HB3 0.00 -0.01 0.08 -0.04 3.23 3.26 1sjgA20 TRP 13 HD1 0.01 0.07 -0.35 -0.04 7.22 6.90 1sjgA20 TRP 13 HE1 0.00 0.13 0.00 -0.04 10.20 10.30 1sjgA20 TRP 13 HE3 0.01 -0.00 0.03 -0.04 7.59 7.58 1sjgA20 TRP 13 HZ2 0.00 -0.01 0.00 -0.04 7.44 7.40 1sjgA20 TRP 13 HZ3 0.01 -0.02 0.01 -0.04 7.13 7.08 1sjgA20 TRP 13 HH2 0.00 -0.03 0.00 -0.04 7.19 7.13 1sjgA20 VAL 14 H 0.15 0.11 0.11 -0.55 8.24 8.06 1sjgA20 VAL 14 HA 0.00 0.12 0.46 -0.75 4.13 3.96 1sjgA20 VAL 14 HB 0.02 0.02 0.04 -0.04 2.12 2.16 1sjgA20 VAL 14 HG13 0.13 0.00 0.06 -0.04 0.97 1.12 1sjgA20 VAL 14 HG23 0.06 -0.00 -0.21 -0.04 0.95 0.76 1sjgA20 GLY 15 H -0.17 0.81 0.36 -0.55 8.43 8.89 1sjgA20 GLY 15 HA2 -0.22 -0.07 0.34 -0.51 4.01 3.56 1sjgA20 GLY 15 HA3 0.14 0.13 0.71 -0.51 4.01 4.48 1sjgA20 GLU 16 H 0.00 0.49 -0.09 -0.55 8.60 8.46 1sjgA20 GLU 16 HA 0.04 0.17 0.91 -0.75 4.29 4.66 1sjgA20 GLU 16 HB2 0.14 0.18 0.13 -0.04 2.09 2.50 1sjgA20 GLU 16 HB3 0.09 0.01 0.03 -0.04 1.99 2.08 1sjgA20 GLU 16 HG2 0.14 0.03 -0.34 -0.04 2.34 2.13 1sjgA20 GLU 16 HG3 0.12 -0.08 0.02 -0.04 2.34 2.35 1sjgA20 MET 17 H 0.03 0.30 0.23 -0.55 8.47 8.49 1sjgA20 MET 17 HA 0.04 0.35 1.05 -0.75 4.52 5.21 1sjgA20 MET 17 HB2 0.06 -0.04 -0.10 -0.04 2.15 2.03 1sjgA20 MET 17 HB3 0.02 -0.07 -0.23 -0.04 2.03 1.71 1sjgA20 MET 17 HG2 0.05 -0.03 0.03 -0.04 2.63 2.64 1sjgA20 MET 17 HG3 0.04 0.28 0.01 -0.04 2.56 2.85 1sjgA20 MET 17 HE3 0.09 -0.00 -0.12 -0.04 2.10 2.03 1sjgA20 GLU 18 H 0.06 0.55 0.31 -0.55 8.60 8.97 1sjgA20 GLU 18 HA -0.09 0.13 0.49 -0.75 4.29 4.06 1sjgA20 GLU 18 HB2 -0.09 0.20 0.04 -0.04 2.09 2.19 1sjgA20 GLU 18 HB3 -0.11 -0.03 -0.09 -0.04 1.99 1.72 1sjgA20 GLU 18 HG2 -0.37 -0.01 -0.03 -0.04 2.34 1.90 1sjgA20 GLU 18 HG3 -0.96 0.12 -0.14 -0.04 2.34 1.31 1sjgA20 THR 19 H -0.25 0.16 0.17 -0.55 8.28 7.80 1sjgA20 THR 19 HA -0.04 0.40 1.06 -0.75 4.39 5.05 1sjgA20 THR 19 HB -0.10 -0.03 0.09 -0.04 4.32 4.24 1sjgA20 THR 19 HG23 -0.00 -0.01 -0.29 -0.04 1.22 0.88 1sjgA20 PHE 20 H 0.14 0.76 0.42 -0.55 8.34 9.11 1sjgA20 PHE 20 HA 0.02 0.19 0.92 -0.75 4.62 5.00 1sjgA20 PHE 20 HB2 0.04 -0.04 0.01 -0.04 3.15 3.12 1sjgA20 PHE 20 HB3 0.02 0.07 0.08 -0.04 3.06 3.20 1sjgA20 PHE 20 HD2 0.02 0.01 -0.05 -0.04 7.28 7.23 1sjgA20 PHE 20 HE2 0.02 0.00 -0.07 -0.04 7.38 7.29 1sjgA20 PHE 20 HZ 0.02 -0.02 -0.10 -0.04 7.32 7.18 1sjgA20 GLU 21 H 0.16 0.23 0.18 -0.55 8.60 8.62 1sjgA20 GLU 21 HA 0.08 0.36 1.13 -0.75 4.29 5.10 1sjgA20 GLU 21 HB2 0.04 -0.05 -0.15 -0.04 2.09 1.89 1sjgA20 GLU 21 HB3 0.05 0.02 0.04 -0.04 1.99 2.05 1sjgA20 GLU 21 HG2 0.03 0.25 -0.19 -0.04 2.34 2.39 1sjgA20 GLU 21 HG3 0.02 -0.07 -0.50 -0.04 2.34 1.75 1sjgA20 THR 22 H 0.05 0.55 0.25 -0.55 8.28 8.58 1sjgA20 THR 22 HA 0.04 0.22 0.64 -0.75 4.39 4.54 1sjgA20 THR 22 HB 0.01 -0.03 0.19 -0.04 4.32 4.45 1sjgA20 THR 22 HG23 0.04 0.10 0.02 -0.04 1.22 1.33 1sjgA20 SER 23 H 0.02 0.20 0.19 -0.55 8.46 8.32 1sjgA20 SER 23 HA 0.02 0.16 0.43 -0.75 4.49 4.34 1sjgA20 SER 23 HB2 0.01 0.06 0.08 -0.04 3.95 4.06 1sjgA20 SER 23 HB3 0.01 0.05 0.14 -0.04 3.93 4.09 1sjgA20 ASP 24 H 0.00 -0.02 -0.23 -0.55 8.40 7.60 1sjgA20 ASP 24 HA 0.00 0.19 0.46 -0.75 4.63 4.52 1sjgA20 ASP 24 HB2 -0.01 0.02 0.05 -0.04 2.71 2.72 1sjgA20 ASP 24 HB3 -0.01 -0.09 -0.01 -0.04 2.70 2.54 1sjgA20 GLY 25 H 0.01 0.16 -0.60 -0.55 8.43 7.45 1sjgA20 GLY 25 HA2 0.01 0.09 0.17 -0.51 4.01 3.77 1sjgA20 GLY 25 HA3 0.01 0.21 0.70 -0.51 4.01 4.42 1sjgA20 THR 26 H 0.01 -0.08 -0.04 -0.55 8.28 7.62 1sjgA20 THR 26 HA 0.01 0.19 0.72 -0.75 4.39 4.55 1sjgA20 THR 26 HB -0.01 -0.10 0.12 -0.04 4.32 4.30 1sjgA20 THR 26 HG23 -0.03 0.03 -0.13 -0.04 1.22 1.06 1sjgA20 GLU 27 H 0.01 0.23 0.19 -0.55 8.60 8.48 1sjgA20 GLU 27 HA 0.05 0.29 0.93 -0.75 4.29 4.81 1sjgA20 GLU 27 HB2 -0.00 -0.07 0.11 -0.04 2.09 2.09 1sjgA20 GLU 27 HB3 0.01 -0.00 -0.11 -0.04 1.99 1.85 1sjgA20 GLU 27 HG2 0.01 0.03 -0.16 -0.04 2.34 2.17 1sjgA20 GLU 27 HG3 -0.00 0.08 -0.12 -0.04 2.34 2.25 1sjgA20 VAL 28 H 0.12 0.89 0.39 -0.55 8.24 9.09 1sjgA20 VAL 28 HA 0.15 0.13 1.06 -0.75 4.13 4.72 1sjgA20 VAL 28 HB 0.22 0.00 -0.01 -0.04 2.12 2.30 1sjgA20 VAL 28 HG13 0.27 0.04 -0.28 -0.04 0.97 0.96 1sjgA20 VAL 28 HG23 0.19 0.01 -0.35 -0.04 0.95 0.76 1sjgA20 LEU 29 H 0.17 0.79 0.21 -0.55 8.37 9.00 1sjgA20 LEU 29 HA 0.10 0.16 0.78 -0.75 4.35 4.63 1sjgA20 LEU 29 HB2 0.13 0.04 -0.15 -0.04 1.64 1.63 1sjgA20 LEU 29 HB3 0.12 -0.08 -0.12 -0.04 1.64 1.52 1sjgA20 LEU 29 HG 0.25 0.12 -0.05 -0.04 1.64 1.93 1sjgA20 LEU 29 HD13 0.29 -0.00 -0.21 -0.04 0.93 0.98 1sjgA20 LEU 29 HD23 0.17 0.01 -0.17 -0.04 0.89 0.86 1sjgA20 ILE 30 H 0.16 0.84 0.36 -0.55 8.25 9.06 1sjgA20 ILE 30 HA 0.10 0.32 1.12 -0.75 4.18 4.96 1sjgA20 ILE 30 HB 0.35 -0.01 0.12 -0.04 1.89 2.30 1sjgA20 ILE 30 HG12 0.37 0.05 -0.22 -0.04 1.49 1.65 1sjgA20 ILE 30 HG13 0.14 -0.06 -0.17 -0.04 1.21 1.09 1sjgA20 ILE 30 HG23 0.03 -0.01 -0.24 -0.04 0.93 0.67 1sjgA20 ILE 30 HD13 0.06 0.02 -0.23 -0.04 0.88 0.69 1sjgA20 VAL 31 H 0.07 0.71 0.23 -0.55 8.24 8.70 1sjgA20 VAL 31 HA -0.00 0.31 1.06 -0.75 4.13 4.75 1sjgA20 VAL 31 HB 0.07 -0.04 0.01 -0.04 2.12 2.13 1sjgA20 VAL 31 HG13 -0.22 -0.01 -0.37 -0.04 0.97 0.33 1sjgA20 VAL 31 HG23 0.12 -0.00 -0.28 -0.04 0.95 0.74 1sjgA20 ASN 32 H -0.07 0.71 0.17 -0.55 8.53 8.80 1sjgA20 ASN 32 HA -0.06 0.04 0.74 -0.75 4.76 4.73 1sjgA20 ASN 32 HB2 -0.02 0.04 -0.08 -0.04 2.88 2.78 1sjgA20 ASN 32 HB3 -0.03 0.22 0.05 -0.04 2.79 2.99 1sjgA20 ASN 32 HD21 -0.04 0.53 -0.09 -0.04 7.03 7.39 1sjgA20 ASN 32 HD22 -0.08 -0.10 -0.10 -0.04 7.74 7.43 1sjgA20 SER 33 H -0.07 0.47 -0.25 -0.55 8.46 8.06 1sjgA20 SER 33 HA -0.34 0.12 0.79 -0.75 4.49 4.31 1sjgA20 SER 33 HB2 0.09 0.25 -0.00 -0.04 3.95 4.25 1sjgA20 SER 33 HB3 0.29 -0.23 0.03 -0.04 3.93 3.98 1sjgA20 GLU 34 H 0.27 0.14 0.10 -0.55 8.60 8.56 1sjgA20 GLU 34 HA 0.06 0.17 0.43 -0.75 4.29 4.19 1sjgA20 GLU 34 HB2 0.14 0.04 0.05 -0.04 2.09 2.29 1sjgA20 GLU 34 HB3 0.16 -0.08 0.12 -0.04 1.99 2.15 1sjgA20 GLU 34 HG2 0.08 0.02 -0.03 -0.04 2.34 2.36 1sjgA20 GLU 34 HG3 0.07 0.03 -0.20 -0.04 2.34 2.20 1sjgA20 GLU 35 H 0.17 -0.03 0.02 -0.55 8.60 8.22 1sjgA20 GLU 35 HA 0.08 0.24 0.61 -0.75 4.29 4.46 1sjgA20 GLU 35 HB2 0.07 0.00 0.03 -0.04 2.09 2.15 1sjgA20 GLU 35 HB3 0.10 -0.08 0.08 -0.04 1.99 2.06 1sjgA20 GLU 35 HG2 0.05 0.04 0.01 -0.04 2.34 2.40 1sjgA20 GLU 35 HG3 0.04 0.01 -0.02 -0.04 2.34 2.32 1sjgA20 HIS 36 H 0.23 -0.10 -0.08 -0.55 8.41 7.92 1sjgA20 HIS 36 HA 0.06 0.16 0.31 -0.75 4.63 4.42 1sjgA20 HIS 36 HB2 0.11 -0.08 -0.02 -0.04 3.26 3.23 1sjgA20 HIS 36 HB3 0.14 0.00 -0.04 -0.04 3.20 3.26 1sjgA20 HIS 36 HD2 0.07 0.03 0.05 -0.04 6.97 7.08 1sjgA20 HIS 36 HE1 0.31 0.08 -0.03 -0.04 7.75 8.06 1sjgA20 GLY 37 H 0.10 -0.11 -0.68 -0.55 8.43 7.19 1sjgA20 GLY 37 HA2 0.00 0.15 0.22 -0.51 4.01 3.87 1sjgA20 GLY 37 HA3 -0.02 0.17 0.53 -0.51 4.01 4.19 1sjgA20 VAL 38 H -0.05 0.12 0.14 -0.55 8.24 7.90 1sjgA20 VAL 38 HA -0.06 0.21 0.80 -0.75 4.13 4.32 1sjgA20 VAL 38 HB -0.06 -0.01 0.07 -0.04 2.12 2.08 1sjgA20 VAL 38 HG13 -0.05 -0.00 -0.29 -0.04 0.97 0.59 1sjgA20 VAL 38 HG23 -0.05 -0.02 0.01 -0.04 0.95 0.85 1sjgA20 LYS 39 H -0.04 0.64 0.38 -0.55 8.42 8.85 1sjgA20 LYS 39 HA -0.20 0.21 0.93 -0.75 4.32 4.51 1sjgA20 LYS 39 HB2 0.10 -0.05 -0.02 -0.04 1.87 1.86 1sjgA20 LYS 39 HB3 -0.27 -0.02 -0.05 -0.04 1.79 1.40 1sjgA20 LYS 39 HG2 -0.37 0.08 -0.68 -0.04 1.46 0.44 1sjgA20 LYS 39 HG3 -0.78 -0.06 -0.16 -0.04 1.46 0.42 1sjgA20 LYS 39 HD2 -0.31 -0.07 -0.01 -0.04 1.69 1.26 1sjgA20 LYS 39 HD3 -0.24 0.16 0.07 -0.04 1.68 1.64 1sjgA20 LYS 39 HE2 -0.29 0.17 -0.08 -0.04 2.99 2.74 1sjgA20 LYS 39 HE3 -0.56 -0.07 -0.05 -0.04 2.99 2.28 1sjgA20 ALA 40 H -0.37 0.28 0.14 -0.55 8.40 7.91 1sjgA20 ALA 40 HA -0.03 0.39 1.06 -0.75 4.34 5.01 1sjgA20 ALA 40 HB3 -0.52 0.01 -0.06 -0.04 1.41 0.80 1sjgA20 TYR 41 H 0.23 0.57 0.27 -0.55 8.29 8.81 1sjgA20 TYR 41 HA 0.13 0.46 1.02 -0.75 4.56 5.41 1sjgA20 TYR 41 HB2 0.11 -0.00 -0.06 -0.04 3.06 3.06 1sjgA20 TYR 41 HB3 0.05 -0.04 0.06 -0.04 2.98 3.00 1sjgA20 TYR 41 HD2 0.09 -0.04 -0.32 -0.04 7.15 6.84 1sjgA20 TYR 41 HE2 0.14 0.01 -0.17 -0.04 6.85 6.79 1sjgA20 GLN 42 H 0.21 0.09 0.26 -0.55 8.47 8.48 1sjgA20 GLN 42 HA 0.13 0.15 0.67 -0.75 4.36 4.55 1sjgA20 GLN 42 HB2 0.04 0.04 0.18 -0.04 2.15 2.37 1sjgA20 GLN 42 HB3 0.04 0.03 0.19 -0.04 2.02 2.23 1sjgA20 GLN 42 HG2 0.10 -0.05 0.23 -0.04 2.40 2.64 1sjgA20 GLN 42 HG3 0.05 -0.02 0.17 -0.04 2.39 2.56 1sjgA20 GLN 42 HE21 -0.06 0.02 -0.13 -0.04 6.97 6.76 1sjgA20 GLN 42 HE22 0.22 -0.05 -0.11 -0.04 7.69 7.71 1sjgA20 ALA 43 H 0.06 0.75 0.33 -0.55 8.40 8.99 1sjgA20 ALA 43 HA 0.05 0.19 0.54 -0.75 4.34 4.38 1sjgA20 ALA 43 HB3 0.06 -0.04 -0.30 -0.04 1.41 1.08 1sjgA20 MET 44 H -0.01 0.11 -0.07 -0.55 8.47 7.95 1sjgA20 MET 44 HA -0.04 0.07 0.67 -0.75 4.52 4.46 1sjgA20 MET 44 HB2 -0.10 0.07 -0.05 -0.04 2.15 2.03 1sjgA20 MET 44 HB3 -0.06 -0.06 0.04 -0.04 2.03 1.91 1sjgA20 MET 44 HG2 -0.13 0.19 0.20 -0.04 2.63 2.85 1sjgA20 MET 44 HG3 -0.17 0.04 0.07 -0.04 2.56 2.46 1sjgA20 MET 44 HE3 -0.01 0.01 0.12 -0.04 2.10 2.18 1sjgA20 CYS 45 H -0.04 0.18 0.16 -0.55 8.50 8.25 1sjgA20 CYS 45 HA -0.18 0.24 0.74 -0.75 4.58 4.63 1sjgA20 CYS 45 HB2 0.01 -0.06 0.17 -0.04 2.97 3.05 1sjgA20 CYS 45 HB3 0.01 -0.04 0.01 -0.04 2.97 2.91 1sjgA20 PRO 46 HA -0.12 0.08 0.30 -0.51 4.44 4.18 1sjgA20 PRO 46 HB2 -0.09 -0.04 0.17 -0.04 2.28 2.27 1sjgA20 PRO 46 HB3 -0.14 0.19 0.06 -0.04 2.02 2.08 1sjgA20 PRO 46 HG2 -0.27 -0.03 -0.14 -0.04 2.03 1.55 1sjgA20 PRO 46 HG3 -0.13 0.22 -0.47 -0.04 2.03 1.61 1sjgA20 PRO 46 HD2 -0.60 -0.02 0.01 -0.04 3.68 3.04 1sjgA20 PRO 46 HD3 -0.21 0.48 0.06 -0.04 3.65 3.94 1sjgA20 HIS 47 H -0.14 0.24 -0.89 -0.55 8.41 7.08 1sjgA20 HIS 47 HA 0.02 0.24 0.75 -0.75 4.63 4.89 1sjgA20 HIS 47 HB2 -0.00 -0.07 0.06 -0.04 3.26 3.20 1sjgA20 HIS 47 HB3 -0.01 0.03 -0.02 -0.04 3.20 3.16 1sjgA20 HIS 47 HD2 0.06 0.11 -0.20 -0.04 6.97 6.90 1sjgA20 HIS 47 HE1 0.07 -0.01 -0.11 -0.04 7.75 7.66 1sjgA20 GLN 48 H 0.06 0.20 -0.01 -0.55 8.47 8.17 1sjgA20 GLN 48 HA 0.01 0.06 0.49 -0.75 4.36 4.17 1sjgA20 GLN 48 HB2 0.01 0.20 -0.18 -0.04 2.15 2.14 1sjgA20 GLN 48 HB3 -0.04 -0.05 -0.08 -0.04 2.02 1.82 1sjgA20 GLN 48 HG2 -0.01 0.01 -0.04 -0.04 2.40 2.32 1sjgA20 GLN 48 HG3 -0.02 -0.00 -0.19 -0.04 2.39 2.14 1sjgA20 GLN 48 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 1sjgA20 GLN 48 HE22 0.00 -0.00 0.04 -0.04 7.69 7.69 1sjgA20 GLU 49 H -0.01 0.16 0.07 -0.55 8.60 8.27 1sjgA20 GLU 49 HA -0.01 0.03 0.37 -0.75 4.29 3.93 1sjgA20 GLU 49 HB2 -0.01 0.13 0.10 -0.04 2.09 2.27 1sjgA20 GLU 49 HB3 -0.01 0.03 0.04 -0.04 1.99 2.01 1sjgA20 GLU 49 HG2 -0.01 0.03 -0.00 -0.04 2.34 2.32 1sjgA20 GLU 49 HG3 -0.01 -0.06 -0.18 -0.04 2.34 2.05 1sjgA20 ILE 50 H -0.01 0.15 0.06 -0.55 8.25 7.90 1sjgA20 ILE 50 HA 0.01 0.11 0.94 -0.75 4.18 4.48 1sjgA20 ILE 50 HB -0.02 0.15 0.05 -0.04 1.89 2.02 1sjgA20 ILE 50 HG12 -0.01 -0.03 -0.20 -0.04 1.49 1.20 1sjgA20 ILE 50 HG13 -0.01 -0.06 0.10 -0.04 1.21 1.20 1sjgA20 ILE 50 HG23 -0.02 0.01 0.11 -0.04 0.93 0.98 1sjgA20 ILE 50 HD13 -0.03 0.02 -0.05 -0.04 0.88 0.78 1sjgA20 LEU 51 H 0.02 0.25 0.05 -0.55 8.37 8.14 1sjgA20 LEU 51 HA -0.01 0.10 0.42 -0.75 4.35 4.11 1sjgA20 LEU 51 HB2 -0.00 0.08 -0.21 -0.04 1.64 1.47 1sjgA20 LEU 51 HB3 0.00 0.04 -0.02 -0.04 1.64 1.63 1sjgA20 LEU 51 HG -0.01 -0.06 0.12 -0.04 1.64 1.65 1sjgA20 LEU 51 HD13 -0.02 -0.00 0.06 -0.04 0.93 0.93 1sjgA20 LEU 51 HD23 -0.01 0.02 0.00 -0.04 0.89 0.86 1sjgA20 LEU 52 H 0.02 0.14 0.03 -0.55 8.37 8.02 1sjgA20 LEU 52 HA 0.07 0.17 0.23 -0.75 4.35 4.07 1sjgA20 LEU 52 HB2 0.05 -0.08 0.17 -0.04 1.64 1.74 1sjgA20 LEU 52 HB3 0.03 -0.04 0.14 -0.04 1.64 1.74 1sjgA20 LEU 52 HG 0.07 0.13 0.03 -0.04 1.64 1.83 1sjgA20 LEU 52 HD13 0.10 -0.01 -0.37 -0.04 0.93 0.62 1sjgA20 LEU 52 HD23 0.22 0.01 0.00 -0.04 0.89 1.08 1sjgA20 SER 53 H 0.00 0.02 -0.25 -0.55 8.46 7.69 1sjgA20 SER 53 HA 0.03 0.09 0.15 -0.75 4.49 4.00 1sjgA20 SER 53 HB2 -0.07 -0.11 0.08 -0.04 3.95 3.80 1sjgA20 SER 53 HB3 -0.04 -0.03 0.04 -0.04 3.93 3.85 1sjgA20 GLU 54 H 0.00 0.05 -0.32 -0.55 8.60 7.79 1sjgA20 GLU 54 HA -0.00 0.09 0.53 -0.75 4.29 4.16 1sjgA20 GLU 54 HB2 -0.00 0.14 0.11 -0.04 2.09 2.31 1sjgA20 GLU 54 HB3 -0.00 -0.00 0.22 -0.04 1.99 2.16 1sjgA20 GLU 54 HG2 -0.02 -0.15 0.00 -0.04 2.34 2.13 1sjgA20 GLU 54 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 1sjgA20 GLY 55 H 0.03 0.22 -0.71 -0.55 8.43 7.42 1sjgA20 GLY 55 HA2 0.02 -0.01 0.47 -0.51 4.01 3.97 1sjgA20 GLY 55 HA3 0.04 0.32 0.46 -0.51 4.01 4.32 1sjgA20 SER 56 H 0.02 0.52 0.29 -0.55 8.46 8.74 1sjgA20 SER 56 HA 0.04 0.21 0.84 -0.75 4.49 4.83 1sjgA20 SER 56 HB2 -0.02 -0.13 -0.02 -0.04 3.95 3.74 1sjgA20 SER 56 HB3 -0.01 -0.02 -0.04 -0.04 3.93 3.82 1sjgA20 TYR 57 H 0.11 0.28 0.16 -0.55 8.29 8.28 1sjgA20 TYR 57 HA -0.05 0.11 0.98 -0.75 4.56 4.84 1sjgA20 TYR 57 HB2 0.01 0.00 -0.09 -0.04 3.06 2.95 1sjgA20 TYR 57 HB3 0.02 0.15 0.10 -0.04 2.98 3.21 1sjgA20 TYR 57 HD2 0.02 0.06 -0.00 -0.04 7.15 7.19 1sjgA20 TYR 57 HE2 0.06 -0.04 -0.03 -0.04 6.85 6.79 1sjgA20 GLU 58 H -0.29 0.61 0.35 -0.55 8.60 8.73 1sjgA20 GLU 58 HA -0.38 0.25 0.90 -0.75 4.29 4.30 1sjgA20 GLU 58 HB2 -0.17 0.08 0.06 -0.04 2.09 2.02 1sjgA20 GLU 58 HB3 -0.16 -0.07 0.12 -0.04 1.99 1.84 1sjgA20 GLU 58 HG2 -0.11 0.08 -0.05 -0.04 2.34 2.21 1sjgA20 GLU 58 HG3 -0.11 -0.04 -0.37 -0.04 2.34 1.77 1sjgA20 GLY 59 H -0.22 0.22 0.11 -0.55 8.43 7.99 1sjgA20 GLY 59 HA2 -0.21 0.02 0.37 -0.51 4.01 3.68 1sjgA20 GLY 59 HA3 -0.11 0.08 0.42 -0.51 4.01 3.89 1sjgA20 GLY 60 H -0.18 0.76 0.53 -0.55 8.43 8.99 1sjgA20 GLY 60 HA2 0.02 -0.02 0.30 -0.51 4.01 3.80 1sjgA20 GLY 60 HA3 -0.04 0.22 0.74 -0.51 4.01 4.42 1sjgA20 VAL 61 H -0.16 0.23 -0.33 -0.55 8.24 7.43 1sjgA20 VAL 61 HA -0.14 0.19 0.97 -0.75 4.13 4.40 1sjgA20 VAL 61 HB -0.12 -0.09 -0.08 -0.04 2.12 1.78 1sjgA20 VAL 61 HG13 -0.08 0.02 -0.23 -0.04 0.97 0.64 1sjgA20 VAL 61 HG23 -0.06 0.02 -0.30 -0.04 0.95 0.57 1sjgA20 ILE 62 H -0.43 0.69 0.28 -0.55 8.25 8.24 1sjgA20 ILE 62 HA -0.22 0.27 1.13 -0.75 4.18 4.61 1sjgA20 ILE 62 HB -1.94 -0.07 -0.01 -0.04 1.89 -0.16 1sjgA20 ILE 62 HG12 -0.30 -0.17 -0.31 -0.04 1.49 0.67 1sjgA20 ILE 62 HG13 -0.19 0.01 -0.15 -0.04 1.21 0.84 1sjgA20 ILE 62 HG23 -0.11 0.07 -0.10 -0.04 0.93 0.76 1sjgA20 ILE 62 HD13 0.11 0.04 -0.07 -0.04 0.88 0.92 1sjgA20 THR 63 H -0.11 0.47 0.25 -0.55 8.28 8.34 1sjgA20 THR 63 HA 0.00 0.27 0.94 -0.75 4.39 4.85 1sjgA20 THR 63 HB -0.01 -0.05 0.02 -0.04 4.32 4.24 1sjgA20 THR 63 HG23 0.01 0.05 -0.17 -0.04 1.22 1.07 1sjgA20 CYS 64 H 0.17 0.30 0.15 -0.55 8.50 8.58 1sjgA20 CYS 64 HA 0.18 0.19 0.72 -0.75 4.58 4.92 1sjgA20 CYS 64 HB2 0.17 -0.08 0.07 -0.04 2.97 3.09 1sjgA20 CYS 64 HB3 0.31 0.03 0.05 -0.04 2.97 3.31 1sjgA20 ARG 65 H 0.12 0.21 -0.04 -0.55 8.46 8.20 1sjgA20 ARG 65 HA 0.03 0.12 0.19 -0.75 4.34 3.92 1sjgA20 ARG 65 HB2 0.04 0.40 -0.13 -0.04 1.90 2.18 1sjgA20 ARG 65 HB3 0.04 -0.28 -0.11 -0.04 1.80 1.41 1sjgA20 ARG 65 HG2 0.01 -0.06 -0.09 -0.04 1.67 1.49 1sjgA20 ARG 65 HG3 0.01 -0.03 -0.25 -0.04 1.67 1.35 1sjgA20 ARG 65 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.09 1sjgA20 ARG 65 HD3 0.01 0.17 -0.21 -0.04 3.22 3.15 1sjgA20 ALA 66 H 0.05 0.12 0.11 -0.55 8.40 8.13 1sjgA20 ALA 66 HA -0.00 0.10 0.48 -0.75 4.34 4.16 1sjgA20 ALA 66 HB3 -0.02 -0.03 0.24 -0.04 1.41 1.56 1sjgA20 HIS 67 H 0.13 0.05 0.08 -0.55 8.41 8.13 1sjgA20 HIS 67 HA 0.15 0.16 0.90 -0.75 4.63 5.09 1sjgA20 HIS 67 HB2 0.23 -0.04 0.18 -0.04 3.26 3.59 1sjgA20 HIS 67 HB3 0.39 -0.01 0.04 -0.04 3.20 3.58 1sjgA20 HIS 67 HD2 0.43 0.03 0.04 -0.04 6.97 7.43 1sjgA20 HIS 67 HE1 -0.43 0.01 -0.02 -0.04 7.75 7.26 1sjgA20 LEU 68 H -0.06 0.22 0.13 -0.55 8.37 8.11 1sjgA20 LEU 68 HA -0.06 0.17 0.49 -0.75 4.35 4.20 1sjgA20 LEU 68 HB2 -0.15 0.12 0.07 -0.04 1.64 1.64 1sjgA20 LEU 68 HB3 -0.44 -0.05 0.08 -0.04 1.64 1.19 1sjgA20 LEU 68 HG -0.25 -0.03 0.14 -0.04 1.64 1.45 1sjgA20 LEU 68 HD13 -0.09 0.01 0.01 -0.04 0.93 0.83 1sjgA20 LEU 68 HD23 -0.19 -0.01 0.02 -0.04 0.89 0.67 1sjgA20 TRP 69 H 0.20 -0.12 -0.93 -0.55 7.97 6.57 1sjgA20 TRP 69 HA 0.01 0.17 0.69 -0.75 4.62 4.73 1sjgA20 TRP 69 HB2 -0.04 -0.02 -0.05 -0.04 3.23 3.08 1sjgA20 TRP 69 HB3 -0.03 0.09 0.11 -0.04 3.23 3.35 1sjgA20 TRP 69 HD1 -0.03 -0.08 -0.02 -0.04 7.22 7.05 1sjgA20 TRP 69 HE1 0.07 0.02 -0.03 -0.04 10.20 10.22 1sjgA20 TRP 69 HE3 -0.01 0.02 0.01 -0.04 7.59 7.56 1sjgA20 TRP 69 HZ2 0.01 0.00 -0.03 -0.04 7.44 7.38 1sjgA20 TRP 69 HZ3 -0.01 0.01 -0.03 -0.04 7.13 7.06 1sjgA20 TRP 69 HH2 -0.00 0.01 -0.03 -0.04 7.19 7.12 1sjgA20 THR 70 H 0.31 0.18 0.20 -0.55 8.28 8.43 1sjgA20 THR 70 HA 0.06 0.33 1.10 -0.75 4.39 5.13 1sjgA20 THR 70 HB -0.04 0.01 -0.13 -0.04 4.32 4.12 1sjgA20 THR 70 HG23 -0.00 0.00 -0.37 -0.04 1.22 0.81 1sjgA20 PHE 71 H -0.15 0.72 0.35 -0.55 8.34 8.71 1sjgA20 PHE 71 HA 0.04 -0.13 1.22 -0.75 4.62 4.99 1sjgA20 PHE 71 HB2 0.02 0.09 -0.27 -0.04 3.15 2.95 1sjgA20 PHE 71 HB3 0.04 0.02 -0.08 -0.04 3.06 2.99 1sjgA20 PHE 71 HD2 -0.02 0.01 -0.36 -0.04 7.28 6.88 1sjgA20 PHE 71 HE2 -0.19 -0.00 -0.25 -0.04 7.38 6.90 1sjgA20 PHE 71 HZ -0.08 0.02 -0.19 -0.04 7.32 7.03 1sjgA20 ASN 72 H 0.21 0.59 0.21 -0.55 8.53 9.00 1sjgA20 ASN 72 HA -0.01 0.16 0.74 -0.75 4.76 4.89 1sjgA20 ASN 72 HB2 0.06 0.02 0.04 -0.04 2.88 2.96 1sjgA20 ASN 72 HB3 0.10 0.02 0.14 -0.04 2.79 3.00 1sjgA20 ASN 72 HD21 0.02 0.02 -0.05 -0.04 7.03 6.98 1sjgA20 ASN 72 HD22 0.00 0.03 -0.06 -0.04 7.74 7.67 1sjgA20 ASP 73 H -0.04 0.59 0.24 -0.55 8.40 8.64 1sjgA20 ASP 73 HA 0.09 0.09 0.40 -0.75 4.63 4.45 1sjgA20 ASP 73 HB2 -0.01 0.03 -0.11 -0.04 2.71 2.58 1sjgA20 ASP 73 HB3 0.04 -0.07 -0.09 -0.04 2.70 2.54 1sjgA20 GLY 74 H 0.01 0.26 -0.08 -0.55 8.43 8.08 1sjgA20 GLY 74 HA2 -0.16 0.18 0.51 -0.51 4.01 4.02 1sjgA20 GLY 74 HA3 -0.07 0.02 0.35 -0.51 4.01 3.81 1sjgA20 THR 75 H 0.13 0.15 -1.12 -0.55 8.28 6.89 1sjgA20 THR 75 HA 0.08 0.13 0.53 -0.75 4.39 4.38 1sjgA20 THR 75 HB 0.11 0.02 0.02 -0.04 4.32 4.43 1sjgA20 THR 75 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.16 1sjgA20 GLY 76 H 0.21 0.70 0.19 -0.55 8.43 8.98 1sjgA20 GLY 76 HA2 0.26 -0.04 0.28 -0.51 4.01 3.99 1sjgA20 GLY 76 HA3 0.30 0.20 0.71 -0.51 4.01 4.71 1sjgA20 HIS 77 H 0.29 0.06 -0.25 -0.55 8.41 7.97 1sjgA20 HIS 77 HA 0.04 0.10 0.97 -0.75 4.63 4.98 1sjgA20 HIS 77 HB2 0.05 -0.06 -0.00 -0.04 3.26 3.21 1sjgA20 HIS 77 HB3 0.03 0.15 0.06 -0.04 3.20 3.40 1sjgA20 HIS 77 HD2 0.07 0.12 -0.24 -0.04 6.97 6.88 1sjgA20 HIS 77 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.69 1sjgA20 GLY 78 H 0.07 0.56 0.38 -0.55 8.43 8.89 1sjgA20 GLY 78 HA2 0.23 -0.22 0.65 -0.51 4.01 4.17 1sjgA20 GLY 78 HA3 0.09 0.27 0.35 -0.51 4.01 4.21 1sjgA20 ILE 79 H 0.13 0.20 0.41 -0.55 8.25 8.44 1sjgA20 ILE 79 HA 0.03 0.11 0.65 -0.75 4.18 4.21 1sjgA20 ILE 79 HB 0.07 0.18 0.21 -0.04 1.89 2.30 1sjgA20 ILE 79 HG12 0.05 0.02 0.00 -0.04 1.49 1.51 1sjgA20 ILE 79 HG13 0.08 -0.13 0.06 -0.04 1.21 1.18 1sjgA20 ILE 79 HG23 0.02 -0.02 -0.04 -0.04 0.93 0.85 1sjgA20 ILE 79 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.75 1sjgA20 ASN 80 H 0.04 0.37 0.05 -0.55 8.53 8.45 1sjgA20 ASN 80 HA -0.18 -0.08 0.19 -0.75 4.76 3.93 1sjgA20 ASN 80 HB2 -0.23 0.13 -0.14 -0.04 2.88 2.59 1sjgA20 ASN 80 HB3 -0.22 -0.08 0.06 -0.04 2.79 2.51 1sjgA20 ASN 80 HD21 -1.52 -0.05 -0.27 -0.04 7.03 5.15 1sjgA20 ASN 80 HD22 -1.61 -0.00 -0.08 -0.04 7.74 6.01 1sjgA20 PRO 81 HA -0.30 0.12 0.31 -0.51 4.44 4.05 1sjgA20 PRO 81 HB2 -0.13 -0.08 -0.04 -0.04 2.28 1.98 1sjgA20 PRO 81 HB3 -0.29 0.07 0.10 -0.04 2.02 1.86 1sjgA20 PRO 81 HG2 -0.38 0.05 0.04 -0.04 2.03 1.70 1sjgA20 PRO 81 HG3 -0.87 0.05 0.03 -0.04 2.03 1.20 1sjgA20 PRO 81 HD2 -0.01 0.07 0.13 -0.04 3.68 3.83 1sjgA20 PRO 81 HD3 -0.18 0.12 0.35 -0.04 3.65 3.90 1sjgA20 ASP 82 H -0.12 0.13 0.10 -0.55 8.40 7.97 1sjgA20 ASP 82 HA -0.00 0.39 0.60 -0.75 4.63 4.87 1sjgA20 ASP 82 HB2 -0.00 0.05 0.10 -0.04 2.71 2.82 1sjgA20 ASP 82 HB3 -0.05 0.06 0.04 -0.04 2.70 2.71 1sjgA20 ASP 83 H -0.04 -0.07 -0.13 -0.55 8.40 7.62 1sjgA20 ASP 83 HA 0.02 0.18 0.47 -0.75 4.63 4.55 1sjgA20 ASP 83 HB2 0.06 0.05 0.08 -0.04 2.71 2.86 1sjgA20 ASP 83 HB3 0.01 -0.04 0.05 -0.04 2.70 2.67 1sjgA20 CYS 84 H 0.03 0.03 -0.52 -0.55 8.50 7.50 1sjgA20 CYS 84 HA 0.01 0.33 1.19 -0.75 4.58 5.35 1sjgA20 CYS 84 HB2 -0.03 0.04 -0.06 -0.04 2.97 2.88 1sjgA20 CYS 84 HB3 0.15 0.00 -0.05 -0.04 2.97 3.03 1sjgA20 CYS 85 H -0.07 0.44 0.22 -0.55 8.50 8.53 1sjgA20 CYS 85 HA -0.13 -0.01 0.57 -0.75 4.58 4.26 1sjgA20 CYS 85 HB2 -0.22 -0.00 -0.08 -0.04 2.97 2.63 1sjgA20 CYS 85 HB3 -0.44 0.10 0.16 -0.04 2.97 2.74 1sjgA20 LEU 86 H -0.10 0.96 0.38 -0.55 8.37 9.06 1sjgA20 LEU 86 HA -0.01 0.13 0.94 -0.75 4.35 4.65 1sjgA20 LEU 86 HB2 -0.00 0.04 -0.03 -0.04 1.64 1.61 1sjgA20 LEU 86 HB3 0.17 -0.18 0.18 -0.04 1.64 1.78 1sjgA20 LEU 86 HG -0.50 -0.09 -0.42 -0.04 1.64 0.59 1sjgA20 LEU 86 HD13 -0.57 0.01 -0.16 -0.04 0.93 0.18 1sjgA20 LEU 86 HD23 -0.13 0.08 -0.16 -0.04 0.89 0.64 1sjgA20 ALA 87 H 0.20 0.09 0.29 -0.55 8.40 8.44 1sjgA20 ALA 87 HA 0.14 0.24 0.92 -0.75 4.34 4.88 1sjgA20 ALA 87 HB3 0.06 0.02 -0.03 -0.04 1.41 1.42 1sjgA20 GLU 88 H 0.00 0.19 0.11 -0.55 8.60 8.36 1sjgA20 GLU 88 HA -0.53 0.46 1.10 -0.75 4.29 4.56 1sjgA20 GLU 88 HB2 -0.37 0.03 0.07 -0.04 2.09 1.79 1sjgA20 GLU 88 HB3 -0.75 -0.04 0.03 -0.04 1.99 1.18 1sjgA20 GLU 88 HG2 0.04 -0.03 0.11 -0.04 2.34 2.42 1sjgA20 GLU 88 HG3 -0.04 0.01 0.18 -0.04 2.34 2.45 1sjgA20 TYR 89 H -0.11 0.39 0.20 -0.55 8.29 8.22 1sjgA20 TYR 89 HA -0.05 0.21 0.83 -0.75 4.56 4.80 1sjgA20 TYR 89 HB2 -0.05 0.11 0.09 -0.04 3.06 3.17 1sjgA20 TYR 89 HB3 -0.04 -0.05 -0.06 -0.04 2.98 2.78 1sjgA20 TYR 89 HD2 -0.05 0.25 -0.26 -0.04 7.15 7.05 1sjgA20 TYR 89 HE2 -0.00 -0.10 -0.36 -0.04 6.85 6.35 1sjgA20 PRO 90 HA 0.02 0.03 0.33 -0.51 4.44 4.32 1sjgA20 PRO 90 HB2 0.10 -0.09 0.16 -0.04 2.28 2.40 1sjgA20 PRO 90 HB3 0.19 0.02 0.06 -0.04 2.02 2.24 1sjgA20 PRO 90 HG2 0.02 0.06 0.08 -0.04 2.03 2.15 1sjgA20 PRO 90 HG3 0.07 0.04 0.09 -0.04 2.03 2.18 1sjgA20 PRO 90 HD2 0.18 0.39 0.25 -0.04 3.68 4.45 1sjgA20 PRO 90 HD3 0.10 0.10 0.20 -0.04 3.65 4.01 1sjgA20 VAL 91 H -0.04 0.26 0.25 -0.55 8.24 8.17 1sjgA20 VAL 91 HA 0.04 0.16 1.03 -0.75 4.13 4.61 1sjgA20 VAL 91 HB -0.26 0.00 -0.10 -0.04 2.12 1.72 1sjgA20 VAL 91 HG13 -0.16 0.00 0.04 -0.04 0.97 0.81 1sjgA20 VAL 91 HG23 -0.07 -0.02 -0.31 -0.04 0.95 0.52 1sjgA20 GLU 92 H 0.11 0.90 0.33 -0.55 8.60 9.39 1sjgA20 GLU 92 HA -0.00 0.20 1.11 -0.75 4.29 4.84 1sjgA20 GLU 92 HB2 -0.05 0.00 -0.11 -0.04 2.09 1.89 1sjgA20 GLU 92 HB3 0.01 -0.06 0.06 -0.04 1.99 1.97 1sjgA20 GLU 92 HG2 -0.04 0.05 -0.27 -0.04 2.34 2.03 1sjgA20 GLU 92 HG3 -0.07 0.03 0.03 -0.04 2.34 2.29 1sjgA20 VAL 93 H -0.02 0.21 0.19 -0.55 8.24 8.07 1sjgA20 VAL 93 HA -0.02 0.14 0.97 -0.75 4.13 4.47 1sjgA20 VAL 93 HB -0.04 0.01 0.04 -0.04 2.12 2.09 1sjgA20 VAL 93 HG13 -0.03 0.00 0.09 -0.04 0.97 0.99 1sjgA20 VAL 93 HG23 -0.05 -0.00 -0.07 -0.04 0.95 0.79 1sjgA20 LYS 94 H -0.02 0.56 0.40 -0.55 8.42 8.82 1sjgA20 LYS 94 HA -0.00 0.14 0.82 -0.75 4.32 4.53 1sjgA20 LYS 94 HB2 0.03 -0.10 -0.01 -0.04 1.87 1.75 1sjgA20 LYS 94 HB3 0.07 0.01 0.02 -0.04 1.79 1.84 1sjgA20 LYS 94 HG2 0.13 0.07 -0.21 -0.04 1.46 1.40 1sjgA20 LYS 94 HG3 0.41 -0.04 -0.24 -0.04 1.46 1.54 1sjgA20 LYS 94 HD2 0.03 0.13 -0.67 -0.04 1.69 1.14 1sjgA20 LYS 94 HD3 0.12 -0.01 -0.30 -0.04 1.68 1.44 1sjgA20 LYS 94 HE2 0.05 -0.01 -0.12 -0.04 2.99 2.87 1sjgA20 LYS 94 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 1sjgA20 GLY 95 H -0.02 0.18 0.13 -0.55 8.43 8.18 1sjgA20 GLY 95 HA2 -0.05 0.04 0.56 -0.51 4.01 4.05 1sjgA20 GLY 95 HA3 -0.03 0.08 0.39 -0.51 4.01 3.94 1sjgA20 ASP 96 H -0.07 0.20 0.32 -0.55 8.40 8.31 1sjgA20 ASP 96 HA -0.08 -0.06 0.37 -0.75 4.63 4.11 1sjgA20 ASP 96 HB2 -0.04 0.16 0.14 -0.04 2.71 2.93 1sjgA20 ASP 96 HB3 -0.04 -0.09 0.18 -0.04 2.70 2.71 1sjgA20 ASP 97 H -0.04 0.28 -0.74 -0.55 8.40 7.35 1sjgA20 ASP 97 HA -0.12 0.08 1.04 -0.75 4.63 4.88 1sjgA20 ASP 97 HB2 -0.01 -0.01 -0.05 -0.04 2.71 2.60 1sjgA20 ASP 97 HB3 -0.23 0.06 0.05 -0.04 2.70 2.54 1sjgA20 ILE 98 H -0.25 0.58 0.41 -0.55 8.25 8.44 1sjgA20 ILE 98 HA -0.06 0.22 0.86 -0.75 4.18 4.44 1sjgA20 ILE 98 HB -0.14 -0.08 -0.29 -0.04 1.89 1.34 1sjgA20 ILE 98 HG12 -0.05 0.08 0.12 -0.04 1.49 1.60 1sjgA20 ILE 98 HG13 -0.07 0.01 -0.43 -0.04 1.21 0.68 1sjgA20 ILE 98 HG23 -0.07 0.01 -0.27 -0.04 0.93 0.57 1sjgA20 ILE 98 HD13 -0.06 0.01 -0.25 -0.04 0.88 0.54 1sjgA20 TYR 99 H 0.11 0.67 0.28 -0.55 8.29 8.79 1sjgA20 TYR 99 HA 0.04 0.28 0.95 -0.75 4.56 5.07 1sjgA20 TYR 99 HB2 0.03 -0.01 -0.02 -0.04 3.06 3.01 1sjgA20 TYR 99 HB3 0.18 -0.03 -0.23 -0.04 2.98 2.86 1sjgA20 TYR 99 HD2 0.01 -0.01 -0.42 -0.04 7.15 6.69 1sjgA20 TYR 99 HE2 -0.01 -0.01 -0.10 -0.04 6.85 6.69 1sjgA20 VAL 100 H 0.22 0.72 0.38 -0.55 8.24 9.01 1sjgA20 VAL 100 HA 0.18 0.26 1.01 -0.75 4.13 4.82 1sjgA20 VAL 100 HB 0.17 0.08 -0.04 -0.04 2.12 2.29 1sjgA20 VAL 100 HG13 -0.04 -0.03 -0.25 -0.04 0.97 0.61 1sjgA20 VAL 100 HG23 0.15 0.00 -0.05 -0.04 0.95 1.01 1sjgA20 SER 101 H 0.10 0.85 0.20 -0.55 8.46 9.07 1sjgA20 SER 101 HA -0.12 0.19 0.74 -0.75 4.49 4.55 1sjgA20 SER 101 HB2 -1.37 -0.06 -0.23 -0.04 3.95 2.25 1sjgA20 SER 101 HB3 -0.90 0.09 0.08 -0.04 3.93 3.15 1sjgA20 THR 102 H -0.12 0.20 0.01 -0.55 8.28 7.82 1sjgA20 THR 102 HA -0.32 0.21 0.65 -0.75 4.39 4.18 1sjgA20 THR 102 HB -0.78 -0.02 -0.03 -0.04 4.32 3.45 1sjgA20 THR 102 HG23 -0.17 -0.01 -0.07 -0.04 1.22 0.94 1sjgA20 LYS 103 H -0.16 -0.01 -0.47 -0.55 8.42 7.24 1sjgA20 LYS 103 HA -0.09 0.05 0.38 -0.75 4.32 3.91 1sjgA20 LYS 103 HB2 -0.11 0.06 -0.02 -0.04 1.87 1.76 1sjgA20 LYS 103 HB3 -0.15 -0.03 0.08 -0.04 1.79 1.64 1sjgA20 LYS 103 HG2 -0.06 0.00 -0.19 -0.04 1.46 1.17 1sjgA20 LYS 103 HG3 -0.06 -0.00 -0.02 -0.04 1.46 1.34 1sjgA20 LYS 103 HD2 -0.06 0.22 0.06 -0.04 1.69 1.87 1sjgA20 LYS 103 HD3 -0.07 -0.07 0.03 -0.04 1.68 1.52 1sjgA20 LYS 103 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.91 1sjgA20 LYS 103 HE3 -0.02 0.01 0.02 -0.04 2.99 2.95 1sjgA20 GLY 104 H -0.06 0.21 0.20 -0.55 8.43 8.24 1sjgA20 GLY 104 HA2 -0.03 -0.02 0.31 -0.51 4.01 3.76 1sjgA20 GLY 104 HA3 -0.03 0.21 0.81 -0.51 4.01 4.49 1sjgA20 ILE 105 H -0.07 0.43 -0.24 -0.55 8.25 7.82 1sjgA20 ILE 105 HA -0.02 0.16 1.02 -0.75 4.18 4.59 1sjgA20 ILE 105 HB -0.02 -0.03 0.01 -0.04 1.89 1.81 1sjgA20 ILE 105 HG12 0.07 0.01 -0.06 -0.04 1.49 1.46 1sjgA20 ILE 105 HG13 0.02 0.05 -0.10 -0.04 1.21 1.15 1sjgA20 ILE 105 HG23 0.03 -0.02 -0.26 -0.04 0.93 0.64 1sjgA20 ILE 105 HD13 0.02 -0.04 -0.32 -0.04 0.88 0.50 1sjgA20 LEU 106 H -0.03 0.17 0.10 -0.55 8.37 8.07 1sjgA20 LEU 106 HA -0.07 0.17 0.81 -0.75 4.35 4.51 1sjgA20 LEU 106 HB2 -0.03 -0.02 0.05 -0.04 1.64 1.60 1sjgA20 LEU 106 HB3 -0.06 0.08 0.03 -0.04 1.64 1.65 1sjgA20 LEU 106 HG -0.05 0.01 -0.05 -0.04 1.64 1.51 1sjgA20 LEU 106 HD13 -0.03 -0.03 -0.20 -0.04 0.93 0.62 1sjgA20 LEU 106 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.79 1sjgA20 PRO 107 HA 0.01 -0.05 0.40 -0.51 4.44 4.28 1sjgA20 PRO 107 HB2 0.06 0.07 -0.01 -0.04 2.28 2.36 1sjgA20 PRO 107 HB3 0.08 -0.02 0.15 -0.04 2.02 2.18 1sjgA20 PRO 107 HG2 -0.13 0.03 0.09 -0.04 2.03 1.98 1sjgA20 PRO 107 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 1sjgA20 PRO 107 HD2 -0.07 0.07 0.24 -0.04 3.68 3.88 1sjgA20 PRO 107 HD3 -0.05 0.14 0.18 -0.04 3.65 3.88 1sjgA20 ASN 108 H 0.02 -0.00 0.18 -0.55 8.53 8.17 1sjgA20 ASN 108 HA -0.02 0.15 0.42 -0.75 4.76 4.56 1sjgA20 ASN 108 HB2 0.00 0.02 -0.08 -0.04 2.88 2.78 1sjgA20 ASN 108 HB3 -0.02 -0.06 -0.25 -0.04 2.79 2.42 1sjgA20 ASN 108 HD21 -0.12 0.43 -0.21 -0.04 7.03 7.10 1sjgA20 ASN 108 HD22 -0.34 -0.04 -0.07 -0.04 7.74 7.24 1sjgA20 LYS 109 H -0.04 0.12 0.08 -0.55 8.42 8.03 1sjgA20 LYS 109 HA -0.00 -0.06 0.25 -0.75 4.32 3.75 1sjgA20 LYS 109 HB2 -0.02 0.01 0.17 -0.04 1.87 1.99 1sjgA20 LYS 109 HB3 -0.00 0.05 0.02 -0.04 1.79 1.81 1sjgA20 LYS 109 HG2 -0.01 0.02 0.02 -0.04 1.46 1.45 1sjgA20 LYS 109 HG3 -0.02 -0.03 0.10 -0.04 1.46 1.48 1sjgA20 LYS 109 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 1sjgA20 LYS 109 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1sjgA20 LYS 109 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1sjgA20 LYS 109 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 1sjgA20 ALA 110 H 0.02 0.09 0.08 -0.55 8.40 8.05 1sjgA20 ALA 110 HA 0.01 0.12 0.48 -0.75 4.34 4.19 1sjgA20 ALA 110 HB3 -0.04 -0.04 0.20 -0.04 1.41 1.48 1sjgA20 HIS 111 H 0.04 0.30 0.15 -0.55 8.41 8.35 1sjgA20 HIS 111 HA -0.04 -0.01 0.43 -0.75 4.63 4.25 1sjgA20 HIS 111 HB2 -0.03 0.06 0.02 -0.04 3.26 3.27 1sjgA20 HIS 111 HB3 -0.03 -0.06 -0.03 -0.04 3.20 3.04 1sjgA20 HIS 111 HD2 -0.03 -0.06 0.03 -0.04 6.97 6.87 1sjgA20 HIS 111 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.67 1sjgA20 SER 112 H 0.17 0.16 0.23 -0.55 8.46 8.47 1sjgA20 SER 112 HA -0.08 0.12 0.35 -0.75 4.49 4.13 1sjgA20 SER 112 HB2 -0.33 0.21 -0.14 -0.04 3.95 3.66 1sjgA20 SER 112 HB3 -0.41 -0.04 -0.12 -0.04 3.93 3.32