============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 20 1.000 3.496 -5.684 1.455 -99.200 -91.000 PHE 36 1.000 -4.950 3.972 0.644 -99.200 -91.000 HIS 65 0.900 17.408 -4.345 0.242 -99.200 -91.000 HIS 66 0.900 9.030 -8.355 -0.155 -99.200 -91.000 HIS 67 0.900 15.128 -12.664 -2.845 -99.200 -91.000 HIS 68 0.900 13.575 -10.166 5.586 -99.200 -91.000 HIS 69 0.900 16.913 -15.508 7.659 -99.200 -91.000 HIS 70 0.900 19.044 -18.643 2.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2js4A17 MET 1 HA -0.00 -0.08 0.14 -0.75 4.52 3.82 2js4A17 MET 1 HB2 -0.00 0.04 -0.02 -0.04 2.15 2.13 2js4A17 MET 1 HB3 -0.00 -0.16 0.12 -0.04 2.03 1.94 2js4A17 MET 1 HG2 -0.00 0.03 0.04 -0.04 2.63 2.65 2js4A17 MET 1 HG3 -0.00 0.02 0.03 -0.04 2.56 2.56 2js4A17 MET 1 HE3 -0.00 0.01 0.02 -0.04 2.10 2.08 2js4A17 GLU 2 H -0.00 0.06 0.09 -0.55 8.60 8.20 2js4A17 GLU 2 HA -0.00 -0.06 0.32 -0.75 4.29 3.80 2js4A17 GLU 2 HB2 -0.00 0.24 -0.22 -0.04 2.09 2.07 2js4A17 GLU 2 HB3 -0.00 0.01 0.16 -0.04 1.99 2.12 2js4A17 GLU 2 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.29 2js4A17 GLU 2 HG3 -0.00 -0.04 -0.11 -0.04 2.34 2.15 2js4A17 SER 3 H -0.00 -0.01 -0.08 -0.55 8.46 7.81 2js4A17 SER 3 HA -0.00 0.22 0.62 -0.75 4.49 4.57 2js4A17 SER 3 HB2 -0.00 0.02 -0.07 -0.04 3.95 3.85 2js4A17 SER 3 HB3 -0.00 0.07 -0.00 -0.04 3.93 3.95 2js4A17 ARG 4 H -0.00 -0.07 -0.05 -0.55 8.46 7.79 2js4A17 ARG 4 HA -0.00 -0.02 0.34 -0.75 4.34 3.90 2js4A17 ARG 4 HB2 -0.00 -0.05 -0.18 -0.04 1.90 1.63 2js4A17 ARG 4 HB3 -0.00 0.19 -0.01 -0.04 1.80 1.94 2js4A17 ARG 4 HG2 -0.00 0.00 -0.11 -0.04 1.67 1.51 2js4A17 ARG 4 HG3 -0.00 -0.04 -0.02 -0.04 1.67 1.57 2js4A17 ARG 4 HD2 -0.00 -0.00 -0.03 -0.04 3.22 3.14 2js4A17 ARG 4 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.20 2js4A17 LEU 5 H -0.00 0.05 0.05 -0.55 8.37 7.91 2js4A17 LEU 5 HA -0.00 0.27 0.76 -0.75 4.35 4.63 2js4A17 LEU 5 HB2 -0.01 -0.06 -0.10 -0.04 1.64 1.44 2js4A17 LEU 5 HB3 -0.00 -0.02 0.01 -0.04 1.64 1.58 2js4A17 LEU 5 HG -0.01 -0.01 -0.07 -0.04 1.64 1.51 2js4A17 LEU 5 HD13 -0.00 0.08 0.06 -0.04 0.93 1.02 2js4A17 LEU 5 HD23 -0.00 -0.00 -0.52 -0.04 0.89 0.32 2js4A17 LEU 6 H -0.00 0.20 0.07 -0.55 8.37 8.09 2js4A17 LEU 6 HA -0.00 0.14 0.74 -0.75 4.35 4.47 2js4A17 LEU 6 HB2 -0.00 0.01 0.20 -0.04 1.64 1.80 2js4A17 LEU 6 HB3 -0.00 0.01 0.03 -0.04 1.64 1.64 2js4A17 LEU 6 HG -0.00 0.04 -0.03 -0.04 1.64 1.61 2js4A17 LEU 6 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.83 2js4A17 LEU 6 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 2js4A17 ASP 7 H -0.01 0.30 0.08 -0.55 8.40 8.22 2js4A17 ASP 7 HA -0.01 0.07 0.52 -0.75 4.63 4.45 2js4A17 ASP 7 HB2 -0.01 0.04 0.20 -0.04 2.71 2.89 2js4A17 ASP 7 HB3 -0.01 0.02 0.14 -0.04 2.70 2.81 2js4A17 ILE 8 H -0.00 0.55 -0.11 -0.55 8.25 8.14 2js4A17 ILE 8 HA -0.00 0.18 0.71 -0.75 4.18 4.32 2js4A17 ILE 8 HB 0.00 0.04 0.12 -0.04 1.89 2.01 2js4A17 ILE 8 HG12 -0.00 0.11 -0.03 -0.04 1.49 1.53 2js4A17 ILE 8 HG13 0.00 0.04 -0.33 -0.04 1.21 0.88 2js4A17 ILE 8 HG23 -0.00 -0.02 -0.13 -0.04 0.93 0.73 2js4A17 ILE 8 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.80 2js4A17 LEU 9 H -0.01 -0.03 -0.19 -0.55 8.37 7.60 2js4A17 LEU 9 HA -0.02 -0.03 0.33 -0.75 4.35 3.88 2js4A17 LEU 9 HB2 0.02 0.25 0.13 -0.04 1.64 2.00 2js4A17 LEU 9 HB3 -0.00 -0.01 -0.04 -0.04 1.64 1.54 2js4A17 LEU 9 HG -0.01 0.02 -0.37 -0.04 1.64 1.24 2js4A17 LEU 9 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 2js4A17 LEU 9 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 2js4A17 VAL 10 H -0.02 0.12 0.08 -0.55 8.24 7.88 2js4A17 VAL 10 HA 0.00 0.24 0.91 -0.75 4.13 4.53 2js4A17 VAL 10 HB -0.00 0.06 -0.25 -0.04 2.12 1.88 2js4A17 VAL 10 HG13 0.00 -0.02 -0.26 -0.04 0.97 0.65 2js4A17 VAL 10 HG23 -0.02 -0.02 -0.12 -0.04 0.95 0.75 2js4A17 CYS 11 H 0.01 0.78 0.08 -0.55 8.50 8.82 2js4A17 CYS 11 HA -0.11 0.16 0.49 -0.75 4.58 4.37 2js4A17 CYS 11 HB2 0.12 0.12 0.04 -0.04 2.97 3.21 2js4A17 CYS 11 HB3 0.06 -0.26 0.11 -0.04 2.97 2.83 2js4A17 PRO 12 HA -0.04 0.13 0.37 -0.51 4.44 4.38 2js4A17 PRO 12 HB2 -0.04 0.03 0.02 -0.04 2.28 2.25 2js4A17 PRO 12 HB3 -0.09 0.05 0.13 -0.04 2.02 2.08 2js4A17 PRO 12 HG2 -0.12 -0.03 0.12 -0.04 2.03 1.95 2js4A17 PRO 12 HG3 -0.26 0.12 0.15 -0.04 2.03 2.00 2js4A17 PRO 12 HD2 -0.40 0.00 0.25 -0.04 3.68 3.49 2js4A17 PRO 12 HD3 -0.29 0.27 0.25 -0.04 3.65 3.83 2js4A17 VAL 13 H 0.03 -0.02 -0.37 -0.55 8.24 7.34 2js4A17 VAL 13 HA 0.03 0.20 0.52 -0.75 4.13 4.13 2js4A17 VAL 13 HB 0.11 -0.21 0.17 -0.04 2.12 2.14 2js4A17 VAL 13 HG13 0.05 0.03 -0.06 -0.04 0.97 0.95 2js4A17 VAL 13 HG23 0.13 0.02 0.02 -0.04 0.95 1.08 2js4A17 CYS 14 H 0.06 0.02 0.04 -0.55 8.50 8.07 2js4A17 CYS 14 HA 0.02 0.24 0.40 -0.75 4.58 4.49 2js4A17 CYS 14 HB2 0.04 -0.12 0.09 -0.04 2.97 2.94 2js4A17 CYS 14 HB3 0.02 0.07 0.15 -0.04 2.97 3.17 2js4A17 LYS 15 H 0.02 0.15 -0.66 -0.55 8.42 7.38 2js4A17 LYS 15 HA 0.00 0.27 0.21 -0.75 4.32 4.05 2js4A17 LYS 15 HB2 0.01 0.12 -0.11 -0.04 1.87 1.84 2js4A17 LYS 15 HB3 0.00 -0.05 0.11 -0.04 1.79 1.81 2js4A17 LYS 15 HG2 0.01 0.07 -0.32 -0.04 1.46 1.18 2js4A17 LYS 15 HG3 0.00 -0.04 -0.09 -0.04 1.46 1.29 2js4A17 LYS 15 HD2 -0.00 -0.09 -0.05 -0.04 1.69 1.51 2js4A17 LYS 15 HD3 -0.00 0.17 -0.10 -0.04 1.68 1.71 2js4A17 LYS 15 HE2 -0.00 -0.09 -0.01 -0.04 2.99 2.85 2js4A17 LYS 15 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.93 2js4A17 GLY 16 H 0.03 -0.14 -0.49 -0.55 8.43 7.29 2js4A17 GLY 16 HA2 0.02 0.18 0.58 -0.51 4.01 4.28 2js4A17 GLY 16 HA3 0.03 -0.06 0.27 -0.51 4.01 3.74 2js4A17 ARG 17 H 0.02 0.10 0.18 -0.55 8.46 8.21 2js4A17 ARG 17 HA 0.02 0.14 0.56 -0.75 4.34 4.30 2js4A17 ARG 17 HB2 0.02 -0.07 0.15 -0.04 1.90 1.95 2js4A17 ARG 17 HB3 0.02 0.16 0.04 -0.04 1.80 1.98 2js4A17 ARG 17 HG2 0.01 0.03 0.03 -0.04 1.67 1.70 2js4A17 ARG 17 HG3 0.01 0.00 0.02 -0.04 1.67 1.66 2js4A17 ARG 17 HD2 0.01 0.02 0.04 -0.04 3.22 3.25 2js4A17 ARG 17 HD3 0.01 -0.07 0.11 -0.04 3.22 3.23 2js4A17 LEU 18 H 0.03 0.54 0.31 -0.55 8.37 8.70 2js4A17 LEU 18 HA 0.07 0.07 0.52 -0.75 4.35 4.26 2js4A17 LEU 18 HB2 0.05 0.19 0.03 -0.04 1.64 1.87 2js4A17 LEU 18 HB3 0.09 -0.10 -0.11 -0.04 1.64 1.49 2js4A17 LEU 18 HG 0.03 -0.01 -0.29 -0.04 1.64 1.32 2js4A17 LEU 18 HD13 -0.02 -0.00 -0.32 -0.04 0.93 0.55 2js4A17 LEU 18 HD23 0.15 -0.02 -0.26 -0.04 0.89 0.72 2js4A17 GLU 19 H 0.07 0.24 0.16 -0.55 8.60 8.52 2js4A17 GLU 19 HA 0.07 0.20 0.94 -0.75 4.29 4.74 2js4A17 GLU 19 HB2 0.03 0.07 0.04 -0.04 2.09 2.19 2js4A17 GLU 19 HB3 0.02 -0.06 0.02 -0.04 1.99 1.92 2js4A17 GLU 19 HG2 0.02 0.07 -0.00 -0.04 2.34 2.39 2js4A17 GLU 19 HG3 0.01 -0.02 -0.04 -0.04 2.34 2.26 2js4A17 PHE 20 H 0.17 0.21 0.07 -0.55 8.34 8.23 2js4A17 PHE 20 HA 0.02 0.14 0.59 -0.75 4.62 4.62 2js4A17 PHE 20 HB2 0.02 0.01 0.06 -0.04 3.15 3.20 2js4A17 PHE 20 HB3 0.00 -0.01 0.19 -0.04 3.06 3.21 2js4A17 PHE 20 HD2 0.09 -0.03 -0.07 -0.04 7.28 7.23 2js4A17 PHE 20 HE2 0.07 -0.02 -0.08 -0.04 7.38 7.30 2js4A17 PHE 20 HZ 0.02 0.00 -0.03 -0.04 7.32 7.28 2js4A17 GLN 21 H -0.14 0.56 0.47 -0.55 8.47 8.82 2js4A17 GLN 21 HA -0.09 0.06 0.40 -0.75 4.36 3.97 2js4A17 GLN 21 HB2 -0.12 0.06 0.14 -0.04 2.15 2.19 2js4A17 GLN 21 HB3 -0.11 -0.02 -0.09 -0.04 2.02 1.77 2js4A17 GLN 21 HG2 -0.04 -0.00 -0.05 -0.04 2.40 2.27 2js4A17 GLN 21 HG3 -0.05 -0.00 -0.04 -0.04 2.39 2.25 2js4A17 GLN 21 HE21 -0.04 -0.01 -0.06 -0.04 6.97 6.83 2js4A17 GLN 21 HE22 -0.04 0.02 -0.04 -0.04 7.69 7.59 2js4A17 ARG 22 H -0.10 0.19 0.09 -0.55 8.46 8.09 2js4A17 ARG 22 HA -0.16 0.12 0.87 -0.75 4.34 4.42 2js4A17 ARG 22 HB2 -0.06 -0.01 0.32 -0.04 1.90 2.11 2js4A17 ARG 22 HB3 -0.02 -0.02 0.08 -0.04 1.80 1.80 2js4A17 ARG 22 HG2 0.20 -0.09 -0.05 -0.04 1.67 1.69 2js4A17 ARG 22 HG3 0.11 0.11 -0.21 -0.04 1.67 1.64 2js4A17 ARG 22 HD2 -0.05 -0.18 0.16 -0.04 3.22 3.10 2js4A17 ARG 22 HD3 -0.05 0.16 0.10 -0.04 3.22 3.39 2js4A17 ALA 23 H -0.13 -0.05 0.01 -0.55 8.40 7.68 2js4A17 ALA 23 HA -0.07 0.58 0.58 -0.75 4.34 4.69 2js4A17 ALA 23 HB3 -0.07 -0.02 -0.04 -0.04 1.41 1.24 2js4A17 GLN 24 H -0.10 -0.14 0.14 -0.55 8.47 7.83 2js4A17 GLN 24 HA -0.05 0.26 0.89 -0.75 4.36 4.71 2js4A17 GLN 24 HB2 -0.06 -0.08 0.07 -0.04 2.15 2.04 2js4A17 GLN 24 HB3 -0.04 0.02 0.05 -0.04 2.02 2.02 2js4A17 GLN 24 HG2 -0.03 0.09 -0.02 -0.04 2.40 2.39 2js4A17 GLN 24 HG3 -0.05 -0.00 -0.22 -0.04 2.39 2.08 2js4A17 GLN 24 HE21 -0.03 0.40 0.10 -0.04 6.97 7.39 2js4A17 GLN 24 HE22 -0.03 -0.10 0.05 -0.04 7.69 7.58 2js4A17 ALA 25 H -0.13 -0.09 0.09 -0.55 8.40 7.72 2js4A17 ALA 25 HA -0.34 0.10 0.44 -0.75 4.34 3.79 2js4A17 ALA 25 HB3 -0.01 0.08 0.28 -0.04 1.41 1.73 2js4A17 GLU 26 H -0.37 0.42 0.24 -0.55 8.60 8.34 2js4A17 GLU 26 HA -0.04 0.25 0.89 -0.75 4.29 4.64 2js4A17 GLU 26 HB2 -0.05 -0.02 -0.28 -0.04 2.09 1.69 2js4A17 GLU 26 HB3 -0.06 0.08 -0.29 -0.04 1.99 1.67 2js4A17 GLU 26 HG2 -0.14 -0.02 0.05 -0.04 2.34 2.19 2js4A17 GLU 26 HG3 -0.08 0.07 -0.16 -0.04 2.34 2.13 2js4A17 LEU 27 H 0.08 0.78 0.22 -0.55 8.37 8.91 2js4A17 LEU 27 HA 0.06 0.36 0.99 -0.75 4.35 5.00 2js4A17 LEU 27 HB2 0.21 -0.03 0.16 -0.04 1.64 1.94 2js4A17 LEU 27 HB3 0.14 -0.03 -0.06 -0.04 1.64 1.65 2js4A17 LEU 27 HG 0.17 -0.01 -0.13 -0.04 1.64 1.62 2js4A17 LEU 27 HD13 0.09 0.01 -0.12 -0.04 0.93 0.86 2js4A17 LEU 27 HD23 0.29 0.02 -0.22 -0.04 0.89 0.94 2js4A17 VAL 28 H 0.02 0.60 0.31 -0.55 8.24 8.63 2js4A17 VAL 28 HA -0.02 0.27 0.74 -0.75 4.13 4.37 2js4A17 VAL 28 HB -0.01 -0.01 0.06 -0.04 2.12 2.12 2js4A17 VAL 28 HG13 -0.03 -0.00 -0.36 -0.04 0.97 0.53 2js4A17 VAL 28 HG23 -0.05 0.01 -0.16 -0.04 0.95 0.70 2js4A17 CYS 29 H -0.01 0.82 0.36 -0.55 8.50 9.12 2js4A17 CYS 29 HA 0.06 0.21 0.85 -0.75 4.58 4.94 2js4A17 CYS 29 HB2 0.02 -0.15 0.16 -0.04 2.97 2.95 2js4A17 CYS 29 HB3 0.06 -0.11 0.07 -0.04 2.97 2.96 2js4A17 ASN 30 H 0.02 0.21 0.14 -0.55 8.53 8.35 2js4A17 ASN 30 HA -0.00 0.17 0.30 -0.75 4.76 4.47 2js4A17 ASN 30 HB2 0.01 -0.07 0.14 -0.04 2.88 2.92 2js4A17 ASN 30 HB3 0.00 0.07 0.01 -0.04 2.79 2.83 2js4A17 ASN 30 HD21 0.02 -0.07 0.12 -0.04 7.03 7.05 2js4A17 ASN 30 HD22 0.01 0.08 0.02 -0.04 7.74 7.82 2js4A17 ALA 31 H 0.01 0.04 0.05 -0.55 8.40 7.96 2js4A17 ALA 31 HA -0.00 0.17 0.42 -0.75 4.34 4.18 2js4A17 ALA 31 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 2js4A17 ASP 32 H 0.01 -0.04 -0.17 -0.55 8.40 7.65 2js4A17 ASP 32 HA -0.01 0.14 0.33 -0.75 4.63 4.33 2js4A17 ASP 32 HB2 -0.01 -0.09 0.00 -0.04 2.71 2.57 2js4A17 ASP 32 HB3 -0.02 0.06 0.01 -0.04 2.70 2.70 2js4A17 ARG 33 H -0.02 0.07 -0.79 -0.55 8.46 7.16 2js4A17 ARG 33 HA -0.04 0.19 0.27 -0.75 4.34 4.01 2js4A17 ARG 33 HB2 -0.03 0.14 -0.04 -0.04 1.90 1.93 2js4A17 ARG 33 HB3 -0.04 -0.15 0.14 -0.04 1.80 1.71 2js4A17 ARG 33 HG2 -0.02 0.03 0.04 -0.04 1.67 1.68 2js4A17 ARG 33 HG3 -0.02 0.15 -0.14 -0.04 1.67 1.61 2js4A17 ARG 33 HD2 -0.02 0.00 -0.06 -0.04 3.22 3.10 2js4A17 ARG 33 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2js4A17 LEU 34 H -0.08 0.11 -0.10 -0.55 8.37 7.76 2js4A17 LEU 34 HA -0.17 0.15 0.87 -0.75 4.35 4.44 2js4A17 LEU 34 HB2 -0.21 -0.14 0.01 -0.04 1.64 1.25 2js4A17 LEU 34 HB3 -0.54 0.06 -0.18 -0.04 1.64 0.93 2js4A17 LEU 34 HG -0.10 0.18 -0.36 -0.04 1.64 1.31 2js4A17 LEU 34 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.73 2js4A17 LEU 34 HD23 -0.15 0.01 -0.09 -0.04 0.89 0.62 2js4A17 ALA 35 H -0.20 0.64 0.07 -0.55 8.40 8.36 2js4A17 ALA 35 HA -0.11 0.14 0.72 -0.75 4.34 4.34 2js4A17 ALA 35 HB3 -0.09 0.04 -0.04 -0.04 1.41 1.28 2js4A17 PHE 36 H 0.03 0.74 0.18 -0.55 8.34 8.74 2js4A17 PHE 36 HA -0.01 0.17 0.75 -0.75 4.62 4.78 2js4A17 PHE 36 HB2 0.01 -0.04 0.15 -0.04 3.15 3.23 2js4A17 PHE 36 HB3 0.01 0.12 -0.13 -0.04 3.06 3.01 2js4A17 PHE 36 HD2 0.00 0.21 -0.05 -0.04 7.28 7.40 2js4A17 PHE 36 HE2 0.00 -0.09 -0.22 -0.04 7.38 7.03 2js4A17 PHE 36 HZ 0.00 -0.10 -0.04 -0.04 7.32 7.14 2js4A17 PRO 37 HA 0.02 0.12 0.44 -0.51 4.44 4.51 2js4A17 PRO 37 HB2 0.03 -0.03 0.09 -0.04 2.28 2.32 2js4A17 PRO 37 HB3 0.01 0.05 0.07 -0.04 2.02 2.10 2js4A17 PRO 37 HG2 0.03 0.21 0.21 -0.04 2.03 2.43 2js4A17 PRO 37 HG3 -0.01 0.02 0.19 -0.04 2.03 2.19 2js4A17 PRO 37 HD2 0.13 0.18 0.30 -0.04 3.68 4.25 2js4A17 PRO 37 HD3 0.04 0.09 0.51 -0.04 3.65 4.25 2js4A17 VAL 38 H 0.02 0.77 0.31 -0.55 8.24 8.79 2js4A17 VAL 38 HA 0.07 0.03 0.64 -0.75 4.13 4.12 2js4A17 VAL 38 HB 0.10 0.01 0.07 -0.04 2.12 2.26 2js4A17 VAL 38 HG13 0.14 -0.04 -0.34 -0.04 0.97 0.69 2js4A17 VAL 38 HG23 0.18 0.00 -0.19 -0.04 0.95 0.91 2js4A17 ARG 39 H 0.04 0.60 0.05 -0.55 8.46 8.60 2js4A17 ARG 39 HA 0.02 0.07 0.45 -0.75 4.34 4.14 2js4A17 ARG 39 HB2 0.03 -0.00 0.06 -0.04 1.90 1.94 2js4A17 ARG 39 HB3 0.03 0.09 0.23 -0.04 1.80 2.11 2js4A17 ARG 39 HG2 0.02 0.01 -0.09 -0.04 1.67 1.56 2js4A17 ARG 39 HG3 0.01 -0.01 -0.00 -0.04 1.67 1.63 2js4A17 ARG 39 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 2js4A17 ARG 39 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22 2js4A17 ASP 40 H 0.03 0.41 0.20 -0.55 8.40 8.50 2js4A17 ASP 40 HA 0.03 0.04 0.34 -0.75 4.63 4.29 2js4A17 ASP 40 HB2 0.02 0.00 0.01 -0.04 2.71 2.70 2js4A17 ASP 40 HB3 0.02 0.10 -0.08 -0.04 2.70 2.70 2js4A17 GLY 41 H 0.05 0.12 -0.27 -0.55 8.43 7.79 2js4A17 GLY 41 HA2 0.03 -0.02 0.26 -0.51 4.01 3.78 2js4A17 GLY 41 HA3 0.02 0.20 0.60 -0.51 4.01 4.32 2js4A17 VAL 42 H 0.03 0.49 -0.77 -0.55 8.24 7.45 2js4A17 VAL 42 HA 0.02 0.21 0.80 -0.75 4.13 4.41 2js4A17 VAL 42 HB 0.02 0.06 0.10 -0.04 2.12 2.26 2js4A17 VAL 42 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 2js4A17 VAL 42 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 2js4A17 PRO 43 HA 0.06 0.11 0.61 -0.51 4.44 4.71 2js4A17 PRO 43 HB2 0.01 -0.03 -0.09 -0.04 2.28 2.13 2js4A17 PRO 43 HB3 0.07 0.03 -0.12 -0.04 2.02 1.96 2js4A17 PRO 43 HG2 0.02 0.02 0.02 -0.04 2.03 2.05 2js4A17 PRO 43 HG3 0.07 0.03 -0.07 -0.04 2.03 2.02 2js4A17 PRO 43 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 2js4A17 PRO 43 HD3 0.03 0.43 0.24 -0.04 3.65 4.31 2js4A17 ILE 44 H 0.07 0.79 0.27 -0.55 8.25 8.83 2js4A17 ILE 44 HA 0.03 0.09 0.81 -0.75 4.18 4.35 2js4A17 ILE 44 HB 0.08 0.09 0.26 -0.04 1.89 2.28 2js4A17 ILE 44 HG12 0.04 0.10 0.10 -0.04 1.49 1.69 2js4A17 ILE 44 HG13 0.03 0.00 0.06 -0.04 1.21 1.27 2js4A17 ILE 44 HG23 0.06 -0.05 -0.02 -0.04 0.93 0.87 2js4A17 ILE 44 HD13 0.02 0.01 -0.10 -0.04 0.88 0.77 2js4A17 MET 45 H -0.02 0.29 0.06 -0.55 8.47 8.25 2js4A17 MET 45 HA -0.32 0.13 0.37 -0.75 4.52 3.95 2js4A17 MET 45 HB2 -0.13 0.02 0.06 -0.04 2.15 2.06 2js4A17 MET 45 HB3 -0.41 -0.04 0.16 -0.04 2.03 1.70 2js4A17 MET 45 HG2 -0.09 0.16 -0.09 -0.04 2.63 2.56 2js4A17 MET 45 HG3 -0.16 0.02 -0.01 -0.04 2.56 2.36 2js4A17 MET 45 HE3 -0.64 -0.00 -0.04 -0.04 2.10 1.37 2js4A17 LEU 46 H 0.10 0.12 -0.79 -0.55 8.37 7.27 2js4A17 LEU 46 HA 0.09 0.12 0.75 -0.75 4.35 4.56 2js4A17 LEU 46 HB2 0.07 0.05 0.07 -0.04 1.64 1.79 2js4A17 LEU 46 HB3 0.06 -0.05 0.01 -0.04 1.64 1.61 2js4A17 LEU 46 HG 0.03 -0.04 -0.05 -0.04 1.64 1.53 2js4A17 LEU 46 HD13 0.02 0.03 -0.01 -0.04 0.93 0.93 2js4A17 LEU 46 HD23 0.02 0.03 -0.05 -0.04 0.89 0.85 2js4A17 GLU 47 H 0.16 0.23 0.16 -0.55 8.60 8.61 2js4A17 GLU 47 HA 0.11 0.10 0.23 -0.75 4.29 3.98 2js4A17 GLU 47 HB2 0.04 0.03 0.04 -0.04 2.09 2.16 2js4A17 GLU 47 HB3 0.20 0.02 0.09 -0.04 1.99 2.26 2js4A17 GLU 47 HG2 0.04 0.07 -0.16 -0.04 2.34 2.24 2js4A17 GLU 47 HG3 0.06 0.04 -0.00 -0.04 2.34 2.39 2js4A17 ALA 48 H 0.06 0.03 -0.24 -0.55 8.40 7.70 2js4A17 ALA 48 HA 0.01 0.13 0.42 -0.75 4.34 4.14 2js4A17 ALA 48 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 2js4A17 GLU 49 H 0.05 0.20 -0.47 -0.55 8.60 7.84 2js4A17 GLU 49 HA 0.01 0.22 0.88 -0.75 4.29 4.65 2js4A17 GLU 49 HB2 0.05 -0.03 0.05 -0.04 2.09 2.12 2js4A17 GLU 49 HB3 0.03 0.01 0.17 -0.04 1.99 2.15 2js4A17 GLU 49 HG2 0.01 0.08 -0.07 -0.04 2.34 2.33 2js4A17 GLU 49 HG3 0.02 -0.13 -0.18 -0.04 2.34 2.01 2js4A17 ALA 50 H 0.00 0.09 -0.35 -0.55 8.40 7.59 2js4A17 ALA 50 HA -0.02 0.14 0.74 -0.75 4.34 4.44 2js4A17 ALA 50 HB3 -0.24 0.02 -0.09 -0.04 1.41 1.06 2js4A17 ARG 51 H -0.12 0.66 0.27 -0.55 8.46 8.72 2js4A17 ARG 51 HA -0.06 0.15 0.94 -0.75 4.34 4.61 2js4A17 ARG 51 HB2 -0.05 0.02 0.03 -0.04 1.90 1.86 2js4A17 ARG 51 HB3 -0.07 -0.05 0.17 -0.04 1.80 1.81 2js4A17 ARG 51 HG2 -0.05 0.02 -0.05 -0.04 1.67 1.55 2js4A17 ARG 51 HG3 -0.04 -0.02 -0.01 -0.04 1.67 1.56 2js4A17 ARG 51 HD2 -0.06 -0.03 -0.42 -0.04 3.22 2.68 2js4A17 ARG 51 HD3 -0.04 0.06 -0.18 -0.04 3.22 3.01 2js4A17 SER 52 H -0.07 0.20 0.12 -0.55 8.46 8.17 2js4A17 SER 52 HA -0.11 0.09 0.75 -0.75 4.49 4.47 2js4A17 SER 52 HB2 -0.08 0.10 0.11 -0.04 3.95 4.05 2js4A17 SER 52 HB3 -0.05 0.02 0.16 -0.04 3.93 4.01 2js4A17 LEU 53 H -0.07 0.78 0.41 -0.55 8.37 8.95 2js4A17 LEU 53 HA -0.04 0.28 0.86 -0.75 4.35 4.69 2js4A17 LEU 53 HB2 -0.04 0.03 0.08 -0.04 1.64 1.66 2js4A17 LEU 53 HB3 -0.04 -0.00 0.15 -0.04 1.64 1.71 2js4A17 LEU 53 HG -0.07 -0.01 -0.23 -0.04 1.64 1.29 2js4A17 LEU 53 HD13 -0.05 -0.02 -0.14 -0.04 0.93 0.68 2js4A17 LEU 53 HD23 -0.05 0.03 -0.17 -0.04 0.89 0.66 2js4A17 ASP 54 H -0.04 -0.15 0.05 -0.55 8.40 7.71 2js4A17 ASP 54 HA -0.02 0.26 0.94 -0.75 4.63 5.05 2js4A17 ASP 54 HB2 -0.03 0.07 0.04 -0.04 2.71 2.75 2js4A17 ASP 54 HB3 -0.03 -0.07 0.14 -0.04 2.70 2.70 2js4A17 ALA 55 H -0.03 -0.13 0.10 -0.55 8.40 7.79 2js4A17 ALA 55 HA -0.02 0.26 0.81 -0.75 4.34 4.64 2js4A17 ALA 55 HB3 -0.02 0.00 0.02 -0.04 1.41 1.37 2js4A17 GLU 56 H -0.03 -0.11 -0.13 -0.55 8.60 7.78 2js4A17 GLU 56 HA -0.02 0.18 0.91 -0.75 4.29 4.61 2js4A17 GLU 56 HB2 -0.04 -0.05 0.03 -0.04 2.09 1.99 2js4A17 GLU 56 HB3 -0.04 0.21 0.11 -0.04 1.99 2.23 2js4A17 GLU 56 HG2 -0.04 -0.02 0.06 -0.04 2.34 2.30 2js4A17 GLU 56 HG3 -0.03 0.18 -0.12 -0.04 2.34 2.33 2js4A17 ALA 57 H -0.02 0.09 0.09 -0.55 8.40 8.01 2js4A17 ALA 57 HA -0.02 0.12 0.33 -0.75 4.34 4.02 2js4A17 ALA 57 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.40 2js4A17 PRO 58 HA -0.03 0.11 0.46 -0.51 4.44 4.47 2js4A17 PRO 58 HB2 -0.03 -0.05 0.09 -0.04 2.28 2.25 2js4A17 PRO 58 HB3 -0.04 0.05 0.07 -0.04 2.02 2.07 2js4A17 PRO 58 HG2 -0.02 -0.03 0.12 -0.04 2.03 2.06 2js4A17 PRO 58 HG3 -0.03 0.15 0.08 -0.04 2.03 2.19 2js4A17 PRO 58 HD2 -0.02 0.02 0.10 -0.04 3.68 3.74 2js4A17 PRO 58 HD3 -0.02 0.17 0.20 -0.04 3.65 3.95 2js4A17 ALA 59 H -0.03 0.29 0.08 -0.55 8.40 8.19 2js4A17 ALA 59 HA -0.02 0.09 0.76 -0.75 4.34 4.41 2js4A17 ALA 59 HB3 -0.02 0.00 0.09 -0.04 1.41 1.44 2js4A17 GLN 60 H -0.03 0.25 -0.07 -0.55 8.47 8.08 2js4A17 GLN 60 HA -0.04 0.19 0.79 -0.75 4.36 4.55 2js4A17 GLN 60 HB2 -0.04 0.02 -0.19 -0.04 2.15 1.90 2js4A17 GLN 60 HB3 -0.03 -0.01 0.15 -0.04 2.02 2.08 2js4A17 GLN 60 HG2 -0.05 -0.03 -0.09 -0.04 2.40 2.20 2js4A17 GLN 60 HG3 -0.05 0.03 -0.10 -0.04 2.39 2.22 2js4A17 GLN 60 HE21 -0.07 -0.05 -0.15 -0.04 6.97 6.65 2js4A17 GLN 60 HE22 -0.07 -0.05 -0.12 -0.04 7.69 7.41 2js4A17 PRO 61 HA -0.02 0.12 0.76 -0.51 4.44 4.78 2js4A17 PRO 61 HB2 -0.02 0.01 0.03 -0.04 2.28 2.26 2js4A17 PRO 61 HB3 -0.02 0.01 0.03 -0.04 2.02 2.00 2js4A17 PRO 61 HG2 -0.02 0.08 -0.07 -0.04 2.03 1.98 2js4A17 PRO 61 HG3 -0.02 -0.00 -0.07 -0.04 2.03 1.89 2js4A17 PRO 61 HD2 -0.03 0.18 0.02 -0.04 3.68 3.81 2js4A17 PRO 61 HD3 -0.03 -0.01 -0.77 -0.04 3.65 2.81 2js4A17 SER 62 H -0.02 0.06 0.11 -0.55 8.46 8.06 2js4A17 SER 62 HA -0.01 -0.05 0.36 -0.75 4.49 4.03 2js4A17 SER 62 HB2 -0.03 0.33 0.16 -0.04 3.95 4.37 2js4A17 SER 62 HB3 -0.02 -0.05 0.06 -0.04 3.93 3.87 2js4A17 LEU 63 H -0.03 0.05 0.06 -0.55 8.37 7.91 2js4A17 LEU 63 HA -0.08 0.51 0.94 -0.75 4.35 4.97 2js4A17 LEU 63 HB2 -0.07 -0.07 0.18 -0.04 1.64 1.63 2js4A17 LEU 63 HB3 -0.12 0.02 0.04 -0.04 1.64 1.54 2js4A17 LEU 63 HG -0.04 -0.12 -0.19 -0.04 1.64 1.24 2js4A17 LEU 63 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.83 2js4A17 LEU 63 HD23 -0.06 0.10 -0.14 -0.04 0.89 0.75 2js4A17 GLU 64 H -0.09 0.29 0.14 -0.55 8.60 8.39 2js4A17 GLU 64 HA 0.01 0.21 0.76 -0.75 4.29 4.51 2js4A17 GLU 64 HB2 -0.17 -0.12 0.04 -0.04 2.09 1.79 2js4A17 GLU 64 HB3 -0.17 0.08 -0.07 -0.04 1.99 1.79 2js4A17 GLU 64 HG2 -0.26 0.09 -0.05 -0.04 2.34 2.08 2js4A17 GLU 64 HG3 -0.07 0.05 0.06 -0.04 2.34 2.34 2js4A17 HIS 65 H 0.28 0.16 -0.04 -0.55 8.41 8.27 2js4A17 HIS 65 HA 0.06 0.25 0.68 -0.75 4.63 4.86 2js4A17 HIS 65 HB2 0.14 0.09 -0.05 -0.04 3.26 3.40 2js4A17 HIS 65 HB3 0.09 0.00 0.16 -0.04 3.20 3.41 2js4A17 HIS 65 HD2 0.08 -0.02 0.01 -0.04 6.97 6.99 2js4A17 HIS 65 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.70 2js4A17 HIS 66 H 0.24 0.13 -0.45 -0.55 8.41 7.79 2js4A17 HIS 66 HA 0.09 0.05 0.32 -0.75 4.63 4.33 2js4A17 HIS 66 HB2 -0.01 0.23 0.09 -0.04 3.26 3.53 2js4A17 HIS 66 HB3 -0.11 0.00 0.05 -0.04 3.20 3.10 2js4A17 HIS 66 HD2 -0.04 0.00 -0.01 -0.04 6.97 6.88 2js4A17 HIS 66 HE1 0.32 0.05 -0.05 -0.04 7.75 8.03 2js4A17 HIS 67 H 0.20 0.78 -0.28 -0.55 8.41 8.56 2js4A17 HIS 67 HA 0.15 0.06 0.80 -0.75 4.63 4.88 2js4A17 HIS 67 HB2 0.10 0.11 0.17 -0.04 3.26 3.61 2js4A17 HIS 67 HB3 0.05 -0.05 0.12 -0.04 3.20 3.28 2js4A17 HIS 67 HD2 0.08 0.06 0.04 -0.04 6.97 7.11 2js4A17 HIS 67 HE1 0.05 0.01 0.02 -0.04 7.75 7.78 2js4A17 HIS 68 H 0.33 0.50 -0.24 -0.55 8.41 8.45 2js4A17 HIS 68 HA 0.15 0.26 0.78 -0.75 4.63 5.06 2js4A17 HIS 68 HB2 0.12 0.09 0.12 -0.04 3.26 3.55 2js4A17 HIS 68 HB3 0.16 -0.29 -0.10 -0.04 3.20 2.93 2js4A17 HIS 68 HD2 0.04 0.02 -0.04 -0.04 6.97 6.95 2js4A17 HIS 68 HE1 0.02 0.03 -0.01 -0.04 7.75 7.74 2js4A17 HIS 69 H 0.08 -0.12 -0.17 -0.55 8.41 7.65 2js4A17 HIS 69 HA -0.07 0.19 0.65 -0.75 4.63 4.65 2js4A17 HIS 69 HB2 -0.44 0.07 -0.29 -0.04 3.26 2.57 2js4A17 HIS 69 HB3 -0.18 -0.04 -0.03 -0.04 3.20 2.91 2js4A17 HIS 69 HD2 -0.02 0.02 0.10 -0.04 6.97 7.03 2js4A17 HIS 69 HE1 -0.00 -0.00 -0.03 -0.04 7.75 7.68 2js4A17 HIS 70 H 0.11 0.03 0.05 -0.55 8.41 8.06 2js4A17 HIS 70 HA -0.06 0.21 0.24 -0.75 4.63 4.26 2js4A17 HIS 70 HB2 -0.19 -0.02 -0.21 -0.04 3.26 2.81 2js4A17 HIS 70 HB3 -0.04 0.01 0.05 -0.04 3.20 3.18 2js4A17 HIS 70 HD2 -0.31 0.05 -0.00 -0.04 6.97 6.66 2js4A17 HIS 70 HE1 -0.06 -0.01 0.02 -0.04 7.75 7.65