============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 8 1.000 3.035 -12.692 -9.205 -99.200 -91.000 TYR 25 0.840 0.904 11.573 4.942 -99.200 -91.000 PHE 27 1.000 -3.217 3.629 -1.522 -99.200 -91.000 TRP 31 1.040 -10.193 -5.590 -0.835 -99.200 -91.000 TRP6 31 1.020 -10.407 -3.845 -2.465 -99.200 -91.000 TYR 53 0.840 -17.186 -7.309 4.874 -99.200 -91.000 TYR 56 0.840 -3.449 -5.597 7.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jgkA15 MET 1 HA 0.02 -0.11 0.21 -0.75 4.52 3.89 1jgkA15 MET 1 HB2 0.02 -0.00 0.08 -0.04 2.15 2.20 1jgkA15 MET 1 HB3 0.02 -0.05 0.11 -0.04 2.03 2.07 1jgkA15 MET 1 HG2 0.03 -0.04 -0.26 -0.04 2.63 2.32 1jgkA15 MET 1 HG3 0.03 -0.12 -0.03 -0.04 2.56 2.40 1jgkA15 MET 1 HE3 0.04 -0.06 0.09 -0.04 2.10 2.13 1jgkA15 LYS 2 H 0.01 0.05 0.16 -0.55 8.42 8.09 1jgkA15 LYS 2 HA 0.01 0.20 1.04 -0.75 4.32 4.82 1jgkA15 LYS 2 HB2 0.01 -0.10 -0.00 -0.04 1.87 1.73 1jgkA15 LYS 2 HB3 0.01 0.03 0.04 -0.04 1.79 1.82 1jgkA15 LYS 2 HG2 0.01 0.02 -0.21 -0.04 1.46 1.24 1jgkA15 LYS 2 HG3 0.01 -0.04 -0.67 -0.04 1.46 0.72 1jgkA15 LYS 2 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.56 1jgkA15 LYS 2 HD3 0.00 -0.02 -0.08 -0.04 1.68 1.55 1jgkA15 LYS 2 HE2 0.00 -0.01 -0.08 -0.04 2.99 2.86 1jgkA15 LYS 2 HE3 0.01 0.05 -0.10 -0.04 2.99 2.90 1jgkA15 CYS 3 H 0.01 0.62 0.32 -0.55 8.50 8.90 1jgkA15 CYS 3 HA 0.00 0.19 0.87 -0.75 4.58 4.89 1jgkA15 CYS 3 HB2 0.02 0.07 -0.27 -0.04 2.97 2.74 1jgkA15 CYS 3 HB3 0.00 -0.11 -0.06 -0.04 2.97 2.76 1jgkA15 LYS 4 H -0.00 0.17 0.10 -0.55 8.42 8.13 1jgkA15 LYS 4 HA -0.01 0.02 0.56 -0.75 4.32 4.15 1jgkA15 LYS 4 HB2 -0.00 -0.02 0.02 -0.04 1.87 1.83 1jgkA15 LYS 4 HB3 -0.01 0.00 0.05 -0.04 1.79 1.79 1jgkA15 LYS 4 HG2 -0.00 -0.03 -0.25 -0.04 1.46 1.14 1jgkA15 LYS 4 HG3 -0.00 -0.00 -0.23 -0.04 1.46 1.19 1jgkA15 LYS 4 HD2 -0.00 0.03 -0.08 -0.04 1.69 1.60 1jgkA15 LYS 4 HD3 -0.00 -0.02 -0.06 -0.04 1.68 1.56 1jgkA15 LYS 4 HE2 -0.00 -0.02 -0.09 -0.04 2.99 2.84 1jgkA15 LYS 4 HE3 0.00 -0.00 -0.07 -0.04 2.99 2.88 1jgkA15 ILE 5 H -0.01 0.50 -0.03 -0.55 8.25 8.16 1jgkA15 ILE 5 HA -0.03 0.15 0.86 -0.75 4.18 4.40 1jgkA15 ILE 5 HB -0.02 0.31 0.18 -0.04 1.89 2.32 1jgkA15 ILE 5 HG12 -0.08 0.01 -0.23 -0.04 1.49 1.15 1jgkA15 ILE 5 HG13 -0.05 0.10 -0.58 -0.04 1.21 0.64 1jgkA15 ILE 5 HG23 -0.03 -0.04 -0.06 -0.04 0.93 0.75 1jgkA15 ILE 5 HD13 -0.02 0.03 -0.14 -0.04 0.88 0.71 1jgkA15 CYS 6 H -0.02 0.30 0.17 -0.55 8.50 8.40 1jgkA15 CYS 6 HA 0.01 0.02 0.58 -0.75 4.58 4.44 1jgkA15 CYS 6 HB2 0.02 -0.13 0.16 -0.04 2.97 2.99 1jgkA15 CYS 6 HB3 0.01 -0.06 -0.06 -0.04 2.97 2.82 1jgkA15 ASN 7 H 0.05 0.05 0.19 -0.55 8.53 8.27 1jgkA15 ASN 7 HA 0.06 0.19 0.71 -0.75 4.76 4.97 1jgkA15 ASN 7 HB2 0.09 -0.07 0.31 -0.04 2.88 3.17 1jgkA15 ASN 7 HB3 0.05 0.10 -0.10 -0.04 2.79 2.80 1jgkA15 ASN 7 HD21 0.03 0.03 -0.04 -0.04 7.03 7.01 1jgkA15 ASN 7 HD22 0.01 0.03 -0.00 -0.04 7.74 7.74 1jgkA15 PHE 8 H 0.18 0.16 0.20 -0.55 8.34 8.34 1jgkA15 PHE 8 HA 0.01 0.05 0.41 -0.75 4.62 4.34 1jgkA15 PHE 8 HB2 0.00 -0.10 -0.35 -0.04 3.15 2.67 1jgkA15 PHE 8 HB3 0.00 0.10 0.45 -0.04 3.06 3.57 1jgkA15 PHE 8 HD2 0.00 -0.02 0.09 -0.04 7.28 7.31 1jgkA15 PHE 8 HE2 0.00 0.01 0.02 -0.04 7.38 7.38 1jgkA15 PHE 8 HZ 0.00 0.01 0.01 -0.04 7.32 7.31 1jgkA15 ASP 9 H 0.00 0.05 0.04 -0.55 8.40 7.95 1jgkA15 ASP 9 HA -0.06 -0.02 0.36 -0.75 4.63 4.16 1jgkA15 ASP 9 HB2 -0.29 -0.09 -0.41 -0.04 2.71 1.89 1jgkA15 ASP 9 HB3 -0.14 0.18 0.31 -0.04 2.70 3.01 1jgkA15 THR 10 H 0.03 0.58 -0.81 -0.55 8.28 7.53 1jgkA15 THR 10 HA -0.00 0.15 0.55 -0.75 4.39 4.34 1jgkA15 THR 10 HB -0.01 0.09 -0.21 -0.04 4.32 4.15 1jgkA15 THR 10 HG23 0.02 0.03 -0.12 -0.04 1.22 1.11 1jgkA15 CYS 11 H 0.01 0.18 -0.02 -0.55 8.50 8.13 1jgkA15 CYS 11 HA 0.03 0.07 0.63 -0.75 4.58 4.56 1jgkA15 CYS 11 HB2 0.01 0.02 -0.01 -0.04 2.97 2.95 1jgkA15 CYS 11 HB3 0.01 0.04 0.17 -0.04 2.97 3.15 1jgkA15 ARG 12 H 0.07 0.43 -0.16 -0.55 8.46 8.25 1jgkA15 ARG 12 HA 0.04 0.19 0.70 -0.75 4.34 4.51 1jgkA15 ARG 12 HB2 0.14 0.07 0.05 -0.04 1.90 2.12 1jgkA15 ARG 12 HB3 0.09 0.02 0.03 -0.04 1.80 1.91 1jgkA15 ARG 12 HG2 0.04 0.01 -0.16 -0.04 1.67 1.52 1jgkA15 ARG 12 HG3 0.07 0.01 -0.06 -0.04 1.67 1.64 1jgkA15 ARG 12 HD2 0.08 0.00 0.01 -0.04 3.22 3.27 1jgkA15 ARG 12 HD3 0.04 0.03 0.04 -0.04 3.22 3.29 1jgkA15 ALA 13 H 0.04 -0.04 0.00 -0.55 8.40 7.86 1jgkA15 ALA 13 HA -0.01 0.15 0.54 -0.75 4.34 4.27 1jgkA15 ALA 13 HB3 -0.00 -0.03 0.18 -0.04 1.41 1.52 1jgkA15 GLY 14 H 0.01 -0.01 0.03 -0.55 8.43 7.91 1jgkA15 GLY 14 HA2 0.00 -0.02 0.20 -0.51 4.01 3.68 1jgkA15 GLY 14 HA3 0.00 0.16 0.49 -0.51 4.01 4.14 1jgkA15 GLU 15 H -0.00 0.34 0.15 -0.55 8.60 8.54 1jgkA15 GLU 15 HA -0.01 0.16 0.74 -0.75 4.29 4.43 1jgkA15 GLU 15 HB2 -0.01 -0.09 0.09 -0.04 2.09 2.04 1jgkA15 GLU 15 HB3 -0.01 -0.03 0.13 -0.04 1.99 2.05 1jgkA15 GLU 15 HG2 -0.01 0.07 0.02 -0.04 2.34 2.39 1jgkA15 GLU 15 HG3 -0.01 -0.00 -0.06 -0.04 2.34 2.22 1jgkA15 LEU 16 H -0.00 0.26 0.16 -0.55 8.37 8.25 1jgkA15 LEU 16 HA -0.00 0.23 1.06 -0.75 4.35 4.89 1jgkA15 LEU 16 HB2 -0.00 -0.11 -0.07 -0.04 1.64 1.42 1jgkA15 LEU 16 HB3 -0.00 0.02 0.06 -0.04 1.64 1.68 1jgkA15 LEU 16 HG 0.00 0.14 -0.07 -0.04 1.64 1.67 1jgkA15 LEU 16 HD13 0.00 -0.03 -0.30 -0.04 0.93 0.56 1jgkA15 LEU 16 HD23 0.00 -0.00 -0.20 -0.04 0.89 0.65 1jgkA15 LYS 17 H 0.00 0.59 0.34 -0.55 8.42 8.80 1jgkA15 LYS 17 HA 0.00 0.14 0.66 -0.75 4.32 4.37 1jgkA15 LYS 17 HB2 0.00 0.00 -0.27 -0.04 1.87 1.57 1jgkA15 LYS 17 HB3 0.01 0.04 0.05 -0.04 1.79 1.85 1jgkA15 LYS 17 HG2 0.01 -0.02 0.08 -0.04 1.46 1.48 1jgkA15 LYS 17 HG3 0.00 0.06 0.19 -0.04 1.46 1.68 1jgkA15 LYS 17 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.61 1jgkA15 LYS 17 HD3 0.00 0.00 -0.29 -0.04 1.68 1.36 1jgkA15 LYS 17 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.88 1jgkA15 LYS 17 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 1jgkA15 VAL 18 H 0.01 0.19 0.19 -0.55 8.24 8.09 1jgkA15 VAL 18 HA 0.02 0.22 1.05 -0.75 4.13 4.66 1jgkA15 VAL 18 HB 0.01 0.04 0.02 -0.04 2.12 2.16 1jgkA15 VAL 18 HG13 0.01 0.04 -0.16 -0.04 0.97 0.81 1jgkA15 VAL 18 HG23 0.01 -0.01 0.09 -0.04 0.95 1.01 1jgkA15 CYS 19 H 0.02 0.15 0.09 -0.55 8.50 8.22 1jgkA15 CYS 19 HA 0.02 0.09 0.51 -0.75 4.58 4.45 1jgkA15 CYS 19 HB2 0.04 -0.01 -0.01 -0.04 2.97 2.94 1jgkA15 CYS 19 HB3 0.03 0.16 -0.36 -0.04 2.97 2.76 1jgkA15 ALA 20 H 0.04 0.14 0.05 -0.55 8.40 8.08 1jgkA15 ALA 20 HA 0.05 0.07 0.42 -0.75 4.34 4.12 1jgkA15 ALA 20 HB3 0.08 0.01 0.15 -0.04 1.41 1.61 1jgkA15 SER 21 H 0.02 0.83 -0.04 -0.55 8.46 8.72 1jgkA15 SER 21 HA 0.02 0.16 0.61 -0.75 4.49 4.52 1jgkA15 SER 21 HB2 0.01 -0.01 -0.06 -0.04 3.95 3.85 1jgkA15 SER 21 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 1jgkA15 GLY 22 H 0.01 0.02 -0.08 -0.55 8.43 7.83 1jgkA15 GLY 22 HA2 0.01 0.24 0.81 -0.51 4.01 4.56 1jgkA15 GLY 22 HA3 -0.01 -0.02 0.29 -0.51 4.01 3.77 1jgkA15 GLU 23 H -0.05 0.15 -0.00 -0.55 8.60 8.16 1jgkA15 GLU 23 HA -0.13 0.22 0.79 -0.75 4.29 4.41 1jgkA15 GLU 23 HB2 -0.16 0.02 0.09 -0.04 2.09 2.01 1jgkA15 GLU 23 HB3 -0.06 0.05 -0.13 -0.04 1.99 1.81 1jgkA15 GLU 23 HG2 -0.08 -0.03 0.12 -0.04 2.34 2.31 1jgkA15 GLU 23 HG3 -0.09 0.01 0.10 -0.04 2.34 2.31 1jgkA15 LYS 24 H -0.12 0.19 -0.25 -0.55 8.42 7.68 1jgkA15 LYS 24 HA -0.21 0.12 0.43 -0.75 4.32 3.91 1jgkA15 LYS 24 HB2 -0.01 -0.04 -0.12 -0.04 1.87 1.67 1jgkA15 LYS 24 HB3 0.00 0.05 -0.23 -0.04 1.79 1.57 1jgkA15 LYS 24 HG2 -0.07 0.10 -0.10 -0.04 1.46 1.35 1jgkA15 LYS 24 HG3 -0.07 -0.29 -0.82 -0.04 1.46 0.25 1jgkA15 LYS 24 HD2 0.00 0.04 -0.03 -0.04 1.69 1.66 1jgkA15 LYS 24 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 1jgkA15 LYS 24 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.89 1jgkA15 LYS 24 HE3 -0.01 -0.15 0.04 -0.04 2.99 2.82 1jgkA15 TYR 25 H -0.37 0.37 0.06 -0.55 8.29 7.80 1jgkA15 TYR 25 HA 0.03 0.09 0.72 -0.75 4.56 4.65 1jgkA15 TYR 25 HB2 0.05 -0.04 0.04 -0.04 3.06 3.07 1jgkA15 TYR 25 HB3 0.03 0.13 -0.27 -0.04 2.98 2.83 1jgkA15 TYR 25 HD2 0.02 0.02 -0.18 -0.04 7.15 6.97 1jgkA15 TYR 25 HE2 0.01 0.03 -0.08 -0.04 6.85 6.77 1jgkA15 CYS 26 H 0.14 0.58 0.42 -0.55 8.50 9.09 1jgkA15 CYS 26 HA 0.07 0.27 0.50 -0.75 4.58 4.66 1jgkA15 CYS 26 HB2 0.04 0.42 0.32 -0.04 2.97 3.71 1jgkA15 CYS 26 HB3 -0.02 -0.09 0.14 -0.04 2.97 2.96 1jgkA15 PHE 27 H 0.29 0.01 0.10 -0.55 8.34 8.18 1jgkA15 PHE 27 HA 0.03 0.13 0.32 -0.75 4.62 4.34 1jgkA15 PHE 27 HB2 -0.01 0.03 -0.11 -0.04 3.15 3.02 1jgkA15 PHE 27 HB3 0.01 -0.01 0.06 -0.04 3.06 3.08 1jgkA15 PHE 27 HD2 -0.02 0.02 -0.18 -0.04 7.28 7.06 1jgkA15 PHE 27 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.27 1jgkA15 PHE 27 HZ 0.00 0.08 -0.16 -0.04 7.32 7.20 1jgkA15 LYS 28 H 0.03 0.61 0.14 -0.55 8.42 8.65 1jgkA15 LYS 28 HA -0.21 0.04 0.62 -0.75 4.32 4.02 1jgkA15 LYS 28 HB2 -0.03 0.17 0.15 -0.04 1.87 2.12 1jgkA15 LYS 28 HB3 0.04 -0.14 0.24 -0.04 1.79 1.88 1jgkA15 LYS 28 HG2 -0.06 -0.01 -0.11 -0.04 1.46 1.24 1jgkA15 LYS 28 HG3 -0.01 0.01 -0.05 -0.04 1.46 1.36 1jgkA15 LYS 28 HD2 0.06 0.05 -0.39 -0.04 1.69 1.37 1jgkA15 LYS 28 HD3 0.01 -0.04 -0.21 -0.04 1.68 1.39 1jgkA15 LYS 28 HE2 0.06 0.04 -0.06 -0.04 2.99 2.99 1jgkA15 LYS 28 HE3 0.20 -0.04 -0.11 -0.04 2.99 2.99 1jgkA15 GLU 29 H -0.15 0.56 0.31 -0.55 8.60 8.77 1jgkA15 GLU 29 HA 0.02 0.40 0.93 -0.75 4.29 4.89 1jgkA15 GLU 29 HB2 0.40 -0.10 -0.00 -0.04 2.09 2.35 1jgkA15 GLU 29 HB3 0.10 0.11 0.31 -0.04 1.99 2.47 1jgkA15 GLU 29 HG2 -0.38 -0.02 -0.19 -0.04 2.34 1.71 1jgkA15 GLU 29 HG3 -0.18 0.01 -0.11 -0.04 2.34 2.02 1jgkA15 SER 30 H 0.05 0.59 0.22 -0.55 8.46 8.78 1jgkA15 SER 30 HA 0.07 0.20 0.99 -0.75 4.49 5.00 1jgkA15 SER 30 HB2 0.03 0.01 -0.09 -0.04 3.95 3.85 1jgkA15 SER 30 HB3 0.08 -0.07 0.14 -0.04 3.93 4.04 1jgkA15 TRP 31 H 0.28 0.62 0.21 -0.55 7.97 8.54 1jgkA15 TRP 31 HA 0.08 0.41 0.73 -0.75 4.62 5.08 1jgkA15 TRP 31 HB2 0.05 0.08 0.24 -0.04 3.23 3.56 1jgkA15 TRP 31 HB3 0.04 -0.06 0.04 -0.04 3.23 3.21 1jgkA15 TRP 31 HD1 0.06 0.23 0.22 -0.04 7.22 7.69 1jgkA15 TRP 31 HE1 0.00 -0.06 -0.05 -0.04 10.20 10.06 1jgkA15 TRP 31 HE3 0.05 0.02 0.01 -0.04 7.59 7.63 1jgkA15 TRP 31 HZ2 -0.01 -0.03 -0.03 -0.04 7.44 7.33 1jgkA15 TRP 31 HZ3 0.04 -0.01 -0.02 -0.04 7.13 7.09 1jgkA15 TRP 31 HH2 0.01 -0.02 -0.03 -0.04 7.19 7.11 1jgkA15 ARG 32 H 0.39 0.50 0.40 -0.55 8.46 9.20 1jgkA15 ARG 32 HA 0.13 0.10 0.95 -0.75 4.34 4.77 1jgkA15 ARG 32 HB2 0.15 -0.03 -0.08 -0.04 1.90 1.89 1jgkA15 ARG 32 HB3 0.16 0.09 0.03 -0.04 1.80 2.04 1jgkA15 ARG 32 HG2 0.07 -0.13 0.08 -0.04 1.67 1.65 1jgkA15 ARG 32 HG3 0.05 -0.01 -0.06 -0.04 1.67 1.60 1jgkA15 ARG 32 HD2 0.08 0.11 -0.12 -0.04 3.22 3.26 1jgkA15 ARG 32 HD3 0.04 -0.01 -0.07 -0.04 3.22 3.14 1jgkA15 GLU 33 H 0.08 0.08 0.09 -0.55 8.60 8.30 1jgkA15 GLU 33 HA 0.10 0.24 0.70 -0.75 4.29 4.57 1jgkA15 GLU 33 HB2 0.03 0.19 -0.09 -0.04 2.09 2.18 1jgkA15 GLU 33 HB3 0.03 -0.05 0.14 -0.04 1.99 2.07 1jgkA15 GLU 33 HG2 0.01 -0.24 0.07 -0.04 2.34 2.13 1jgkA15 GLU 33 HG3 0.03 0.08 -0.14 -0.04 2.34 2.27 1jgkA15 ALA 34 H 0.03 -0.02 0.27 -0.55 8.40 8.14 1jgkA15 ALA 34 HA 0.02 0.08 0.41 -0.75 4.34 4.10 1jgkA15 ALA 34 HB3 0.02 0.06 0.02 -0.04 1.41 1.47 1jgkA15 ARG 35 H 0.01 0.04 0.23 -0.55 8.46 8.18 1jgkA15 ARG 35 HA -0.00 0.23 0.83 -0.75 4.34 4.64 1jgkA15 ARG 35 HB2 -0.00 -0.03 0.10 -0.04 1.90 1.93 1jgkA15 ARG 35 HB3 -0.01 0.03 0.11 -0.04 1.80 1.89 1jgkA15 ARG 35 HG2 0.00 -0.05 -0.20 -0.04 1.67 1.38 1jgkA15 ARG 35 HG3 -0.00 0.02 -0.01 -0.04 1.67 1.64 1jgkA15 ARG 35 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.20 1jgkA15 ARG 35 HD3 -0.00 0.04 0.10 -0.04 3.22 3.32 1jgkA15 GLY 36 H 0.01 -0.08 0.10 -0.55 8.43 7.92 1jgkA15 GLY 36 HA2 -0.00 0.09 0.34 -0.51 4.01 3.92 1jgkA15 GLY 36 HA3 -0.00 0.12 0.39 -0.51 4.01 4.01 1jgkA15 THR 37 H 0.01 0.20 0.21 -0.55 8.28 8.15 1jgkA15 THR 37 HA 0.08 0.28 0.93 -0.75 4.39 4.93 1jgkA15 THR 37 HB 0.05 0.05 0.04 -0.04 4.32 4.42 1jgkA15 THR 37 HG23 0.03 -0.02 -0.17 -0.04 1.22 1.02 1jgkA15 ARG 38 H 0.18 0.67 0.21 -0.55 8.46 8.97 1jgkA15 ARG 38 HA 0.11 0.14 0.95 -0.75 4.34 4.79 1jgkA15 ARG 38 HB2 0.21 0.01 0.01 -0.04 1.90 2.09 1jgkA15 ARG 38 HB3 0.35 -0.00 0.23 -0.04 1.80 2.34 1jgkA15 ARG 38 HG2 0.15 0.01 -0.00 -0.04 1.67 1.79 1jgkA15 ARG 38 HG3 0.10 0.04 0.08 -0.04 1.67 1.85 1jgkA15 ARG 38 HD2 0.02 0.01 -0.06 -0.04 3.22 3.14 1jgkA15 ARG 38 HD3 0.01 -0.02 -0.19 -0.04 3.22 2.98 1jgkA15 ILE 39 H 0.08 0.08 0.05 -0.55 8.25 7.92 1jgkA15 ILE 39 HA 0.06 0.10 0.72 -0.75 4.18 4.31 1jgkA15 ILE 39 HB 0.03 -0.02 0.03 -0.04 1.89 1.88 1jgkA15 ILE 39 HG12 0.00 0.05 -0.21 -0.04 1.49 1.29 1jgkA15 ILE 39 HG13 0.00 -0.00 -0.09 -0.04 1.21 1.07 1jgkA15 ILE 39 HG23 0.05 0.01 0.10 -0.04 0.93 1.04 1jgkA15 ILE 39 HD13 -0.01 0.01 -0.15 -0.04 0.88 0.69 1jgkA15 GLU 40 H 0.03 0.76 0.32 -0.55 8.60 9.16 1jgkA15 GLU 40 HA 0.00 0.05 0.74 -0.75 4.29 4.32 1jgkA15 GLU 40 HB2 0.13 0.03 -0.14 -0.04 2.09 2.07 1jgkA15 GLU 40 HB3 0.09 -0.01 -0.01 -0.04 1.99 2.01 1jgkA15 GLU 40 HG2 0.08 -0.02 -0.00 -0.04 2.34 2.36 1jgkA15 GLU 40 HG3 0.05 0.04 0.16 -0.04 2.34 2.55 1jgkA15 ARG 41 H -0.12 0.15 0.18 -0.55 8.46 8.12 1jgkA15 ARG 41 HA -0.87 0.30 1.10 -0.75 4.34 4.11 1jgkA15 ARG 41 HB2 -0.37 0.06 -0.16 -0.04 1.90 1.39 1jgkA15 ARG 41 HB3 -0.22 -0.10 -0.10 -0.04 1.80 1.35 1jgkA15 ARG 41 HG2 -0.12 -0.12 0.08 -0.04 1.67 1.47 1jgkA15 ARG 41 HG3 -0.16 0.08 -0.24 -0.04 1.67 1.30 1jgkA15 ARG 41 HD2 -0.07 0.19 0.06 -0.04 3.22 3.36 1jgkA15 ARG 41 HD3 -0.10 0.04 -0.08 -0.04 3.22 3.04 1jgkA15 GLY 42 H -1.20 0.27 0.04 -0.55 8.43 7.00 1jgkA15 GLY 42 HA2 -0.08 0.14 0.48 -0.51 4.01 4.03 1jgkA15 GLY 42 HA3 0.11 -0.03 0.34 -0.51 4.01 3.93 1jgkA15 CYS 43 H 0.49 0.18 -0.00 -0.55 8.50 8.62 1jgkA15 CYS 43 HA 0.19 0.19 0.34 -0.75 4.58 4.56 1jgkA15 CYS 43 HB2 0.09 -0.03 -0.47 -0.04 2.97 2.51 1jgkA15 CYS 43 HB3 0.08 -0.01 0.04 -0.04 2.97 3.04 1jgkA15 ALA 44 H 0.31 0.59 0.25 -0.55 8.40 9.01 1jgkA15 ALA 44 HA -0.05 0.25 0.88 -0.75 4.34 4.66 1jgkA15 ALA 44 HB3 -0.28 -0.05 0.08 -0.04 1.41 1.12 1jgkA15 ALA 45 H -0.11 0.09 0.22 -0.55 8.40 8.04 1jgkA15 ALA 45 HA -0.10 0.18 0.73 -0.75 4.34 4.39 1jgkA15 ALA 45 HB3 -0.27 0.03 -0.02 -0.04 1.41 1.11 1jgkA15 THR 46 H -0.10 -0.11 0.15 -0.55 8.28 7.67 1jgkA15 THR 46 HA -0.04 0.21 0.68 -0.75 4.39 4.48 1jgkA15 THR 46 HB -0.08 0.05 -0.10 -0.04 4.32 4.15 1jgkA15 THR 46 HG23 -0.06 0.02 0.01 -0.04 1.22 1.15 1jgkA15 CYS 47 H -0.06 -0.15 -0.06 -0.55 8.50 7.68 1jgkA15 CYS 47 HA -0.02 -0.04 0.29 -0.75 4.58 4.06 1jgkA15 CYS 47 HB2 0.02 0.15 -0.07 -0.04 2.97 3.02 1jgkA15 CYS 47 HB3 0.03 0.05 0.01 -0.04 2.97 3.01 1jgkA15 PRO 48 HA -0.04 0.13 0.39 -0.51 4.44 4.41 1jgkA15 PRO 48 HB2 -0.06 -0.05 0.11 -0.04 2.28 2.24 1jgkA15 PRO 48 HB3 -0.06 -0.00 0.05 -0.04 2.02 1.96 1jgkA15 PRO 48 HG2 -0.10 0.15 -0.07 -0.04 2.03 1.97 1jgkA15 PRO 48 HG3 -0.12 -0.01 -0.02 -0.04 2.03 1.85 1jgkA15 PRO 48 HD2 -0.07 0.08 0.07 -0.04 3.68 3.71 1jgkA15 PRO 48 HD3 -0.12 -0.02 -0.01 -0.04 3.65 3.46 1jgkA15 LYS 49 H -0.03 0.00 0.07 -0.55 8.42 7.91 1jgkA15 LYS 49 HA -0.04 0.27 0.82 -0.75 4.32 4.61 1jgkA15 LYS 49 HB2 -0.01 -0.04 0.16 -0.04 1.87 1.94 1jgkA15 LYS 49 HB3 -0.02 -0.07 0.22 -0.04 1.79 1.88 1jgkA15 LYS 49 HG2 -0.02 -0.05 -0.04 -0.04 1.46 1.31 1jgkA15 LYS 49 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.42 1jgkA15 LYS 49 HD2 -0.03 0.02 0.04 -0.04 1.69 1.68 1jgkA15 LYS 49 HD3 -0.03 0.19 -0.31 -0.04 1.68 1.50 1jgkA15 LYS 49 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.96 1jgkA15 LYS 49 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.88 1jgkA15 GLY 50 H -0.01 0.05 0.13 -0.55 8.43 8.06 1jgkA15 GLY 50 HA2 0.06 -0.10 0.37 -0.51 4.01 3.84 1jgkA15 GLY 50 HA3 -0.01 0.30 0.89 -0.51 4.01 4.69 1jgkA15 SER 51 H 0.10 -0.01 0.06 -0.55 8.46 8.07 1jgkA15 SER 51 HA 0.03 0.11 0.37 -0.75 4.49 4.24 1jgkA15 SER 51 HB2 -0.05 0.32 0.28 -0.04 3.95 4.46 1jgkA15 SER 51 HB3 -0.00 -0.13 -0.27 -0.04 3.93 3.49 1jgkA15 VAL 52 H 0.01 0.20 0.11 -0.55 8.24 8.01 1jgkA15 VAL 52 HA -0.00 0.11 0.35 -0.75 4.13 3.83 1jgkA15 VAL 52 HB -0.14 0.08 0.05 -0.04 2.12 2.07 1jgkA15 VAL 52 HG13 -0.04 0.01 0.08 -0.04 0.97 0.99 1jgkA15 VAL 52 HG23 -0.14 -0.01 0.02 -0.04 0.95 0.78 1jgkA15 TYR 53 H 0.13 -0.20 -0.49 -0.55 8.29 7.18 1jgkA15 TYR 53 HA 0.08 0.15 0.55 -0.75 4.56 4.58 1jgkA15 TYR 53 HB2 0.08 -0.21 0.06 -0.04 3.06 2.95 1jgkA15 TYR 53 HB3 0.16 0.10 -0.08 -0.04 2.98 3.11 1jgkA15 TYR 53 HD2 0.07 0.01 0.05 -0.04 7.15 7.24 1jgkA15 TYR 53 HE2 0.04 0.01 0.00 -0.04 6.85 6.86 1jgkA15 GLY 54 H 0.20 -0.08 -0.12 -0.55 8.43 7.89 1jgkA15 GLY 54 HA2 0.20 0.04 0.32 -0.51 4.01 4.06 1jgkA15 GLY 54 HA3 0.27 0.28 1.03 -0.51 4.01 5.07 1jgkA15 LEU 55 H 0.11 0.08 -0.02 -0.55 8.37 8.00 1jgkA15 LEU 55 HA -0.24 0.23 0.73 -0.75 4.35 4.32 1jgkA15 LEU 55 HB2 0.00 -0.35 0.09 -0.04 1.64 1.34 1jgkA15 LEU 55 HB3 -0.16 0.20 0.11 -0.04 1.64 1.76 1jgkA15 LEU 55 HG -0.26 0.32 -0.22 -0.04 1.64 1.44 1jgkA15 LEU 55 HD13 0.19 -0.04 -0.17 -0.04 0.93 0.87 1jgkA15 LEU 55 HD23 -0.51 0.01 -0.06 -0.04 0.89 0.29 1jgkA15 TYR 56 H 0.14 0.61 0.08 -0.55 8.29 8.57 1jgkA15 TYR 56 HA -0.02 0.09 0.54 -0.75 4.56 4.41 1jgkA15 TYR 56 HB2 -0.01 0.10 0.19 -0.04 3.06 3.30 1jgkA15 TYR 56 HB3 -0.02 -0.00 0.07 -0.04 2.98 2.99 1jgkA15 TYR 56 HD2 0.00 -0.03 -0.10 -0.04 7.15 6.99 1jgkA15 TYR 56 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 1jgkA15 VAL 57 H -0.14 0.23 0.15 -0.55 8.24 7.93 1jgkA15 VAL 57 HA 0.06 0.36 0.89 -0.75 4.13 4.68 1jgkA15 VAL 57 HB -0.05 0.01 -0.18 -0.04 2.12 1.85 1jgkA15 VAL 57 HG13 -0.07 0.04 0.11 -0.04 0.97 1.01 1jgkA15 VAL 57 HG23 0.04 -0.04 -0.17 -0.04 0.95 0.73 1jgkA15 LEU 58 H 0.07 0.45 0.18 -0.55 8.37 8.52 1jgkA15 LEU 58 HA 0.03 0.21 0.94 -0.75 4.35 4.78 1jgkA15 LEU 58 HB2 0.08 0.01 0.08 -0.04 1.64 1.77 1jgkA15 LEU 58 HB3 0.04 0.02 0.08 -0.04 1.64 1.74 1jgkA15 LEU 58 HG 0.02 0.11 -0.06 -0.04 1.64 1.66 1jgkA15 LEU 58 HD13 0.17 -0.02 -0.08 -0.04 0.93 0.96 1jgkA15 LEU 58 HD23 0.03 0.01 -0.03 -0.04 0.89 0.85 1jgkA15 CYS 59 H 0.06 0.22 0.04 -0.55 8.50 8.28 1jgkA15 CYS 59 HA 0.14 0.19 0.38 -0.75 4.58 4.55 1jgkA15 CYS 59 HB2 0.13 0.03 0.05 -0.04 2.97 3.14 1jgkA15 CYS 59 HB3 0.27 0.05 -0.15 -0.04 2.97 3.09 1jgkA15 CYS 60 H 0.09 0.47 0.14 -0.55 8.50 8.65 1jgkA15 CYS 60 HA -0.05 0.16 0.89 -0.75 4.58 4.82 1jgkA15 CYS 60 HB2 0.01 0.09 0.12 -0.04 2.97 3.15 1jgkA15 CYS 60 HB3 0.00 -0.01 0.18 -0.04 2.97 3.09 1jgkA15 THR 61 H -0.09 0.26 0.12 -0.55 8.28 8.02 1jgkA15 THR 61 HA 0.05 0.06 0.44 -0.75 4.39 4.18 1jgkA15 THR 61 HB -0.67 0.03 -0.41 -0.04 4.32 3.23 1jgkA15 THR 61 HG23 -0.34 0.00 -0.11 -0.04 1.22 0.74 1jgkA15 THR 62 H 0.03 0.07 -0.02 -0.55 8.28 7.82 1jgkA15 THR 62 HA 0.01 -0.01 0.39 -0.75 4.39 4.02 1jgkA15 THR 62 HB -0.03 0.14 0.28 -0.04 4.32 4.68 1jgkA15 THR 62 HG23 -0.00 -0.02 0.02 -0.04 1.22 1.18 1jgkA15 ASP 63 H 0.01 0.13 0.10 -0.55 8.40 8.09 1jgkA15 ASP 63 HA 0.00 0.01 0.42 -0.75 4.63 4.31 1jgkA15 ASP 63 HB2 -0.01 -0.02 -0.32 -0.04 2.71 2.32 1jgkA15 ASP 63 HB3 -0.01 0.04 0.14 -0.04 2.70 2.83 1jgkA15 ASP 64 H 0.00 0.16 0.08 -0.55 8.40 8.09 1jgkA15 ASP 64 HA 0.00 0.00 0.40 -0.75 4.63 4.28 1jgkA15 ASP 64 HB2 -0.00 0.12 -0.55 -0.04 2.71 2.24 1jgkA15 ASP 64 HB3 -0.00 0.03 0.15 -0.04 2.70 2.83 1jgkA15 CYS 65 H -0.00 0.67 0.43 -0.55 8.50 9.05 1jgkA15 CYS 65 HA -0.00 -0.01 0.28 -0.75 4.58 4.09 1jgkA15 CYS 65 HB2 -0.02 0.52 0.10 -0.04 2.97 3.53 1jgkA15 CYS 65 HB3 -0.03 -0.35 -0.03 -0.04 2.97 2.53 1jgkA15 ASN 66 H 0.01 0.08 -1.72 -0.55 8.53 6.35 1jgkA15 ASN 66 HA 0.07 -0.05 0.21 -0.75 4.76 4.23 1jgkA15 ASN 66 HB2 0.04 0.07 -0.03 -0.04 2.88 2.92 1jgkA15 ASN 66 HB3 0.03 -0.23 -0.04 -0.04 2.79 2.51 1jgkA15 ASN 66 HD21 0.02 0.02 0.10 -0.04 7.03 7.13 1jgkA15 ASN 66 HD22 0.01 -0.09 0.18 -0.04 7.74 7.80