============================================================================= 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 -3.007 -7.070 -0.884 -99.200 -91.000 PHE 36 1.000 -5.420 5.623 -2.130 -99.200 -91.000 HIS 65 0.900 20.034 -0.335 6.747 -99.200 -91.000 HIS 66 0.900 19.726 -8.097 4.238 -99.200 -91.000 HIS 67 0.900 22.015 -1.055 -0.297 -99.200 -91.000 HIS 68 0.900 18.543 -9.255 -4.951 -99.200 -91.000 HIS 69 0.900 25.581 -4.805 -7.742 -99.200 -91.000 HIS 70 0.900 21.885 -10.821 -9.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2js4A5 MET 1 HA 0.02 -0.02 0.10 -0.75 4.52 3.86 2js4A5 MET 1 HB2 0.02 -0.01 0.09 -0.04 2.15 2.21 2js4A5 MET 1 HB3 0.01 -0.00 0.04 -0.04 2.03 2.04 2js4A5 MET 1 HG2 0.01 -0.01 -0.04 -0.04 2.63 2.55 2js4A5 MET 1 HG3 0.01 -0.00 -0.24 -0.04 2.56 2.28 2js4A5 MET 1 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.07 2js4A5 GLU 2 H 0.01 0.34 0.00 -0.55 8.60 8.40 2js4A5 GLU 2 HA 0.00 0.11 0.88 -0.75 4.29 4.54 2js4A5 GLU 2 HB2 -0.00 0.03 0.04 -0.04 2.09 2.11 2js4A5 GLU 2 HB3 -0.01 -0.05 -0.12 -0.04 1.99 1.77 2js4A5 GLU 2 HG2 -0.01 -0.03 -0.10 -0.04 2.34 2.16 2js4A5 GLU 2 HG3 -0.00 0.03 -0.43 -0.04 2.34 1.90 2js4A5 SER 3 H 0.01 0.16 0.01 -0.55 8.46 8.10 2js4A5 SER 3 HA 0.01 0.13 0.61 -0.75 4.49 4.49 2js4A5 SER 3 HB2 0.02 -0.11 0.19 -0.04 3.95 4.00 2js4A5 SER 3 HB3 0.02 -0.01 0.03 -0.04 3.93 3.93 2js4A5 ARG 4 H -0.01 0.20 0.10 -0.55 8.46 8.20 2js4A5 ARG 4 HA -0.02 0.15 0.39 -0.75 4.34 4.11 2js4A5 ARG 4 HB2 -0.01 -0.05 -0.06 -0.04 1.90 1.73 2js4A5 ARG 4 HB3 -0.02 0.03 -0.03 -0.04 1.80 1.74 2js4A5 ARG 4 HG2 -0.01 0.12 0.12 -0.04 1.67 1.86 2js4A5 ARG 4 HG3 -0.00 -0.05 -0.37 -0.04 1.67 1.21 2js4A5 ARG 4 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2js4A5 ARG 4 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.17 2js4A5 LEU 5 H -0.03 0.18 0.05 -0.55 8.37 8.02 2js4A5 LEU 5 HA -0.08 0.10 0.61 -0.75 4.35 4.23 2js4A5 LEU 5 HB2 -0.03 -0.01 0.14 -0.04 1.64 1.70 2js4A5 LEU 5 HB3 -0.05 0.06 -0.02 -0.04 1.64 1.59 2js4A5 LEU 5 HG -0.03 -0.03 -0.06 -0.04 1.64 1.48 2js4A5 LEU 5 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.85 2js4A5 LEU 5 HD23 -0.04 0.02 -0.10 -0.04 0.89 0.72 2js4A5 LEU 6 H -0.12 0.22 0.21 -0.55 8.37 8.13 2js4A5 LEU 6 HA -0.05 0.15 0.84 -0.75 4.35 4.54 2js4A5 LEU 6 HB2 -0.07 0.03 -0.12 -0.04 1.64 1.44 2js4A5 LEU 6 HB3 -0.15 0.02 -0.01 -0.04 1.64 1.46 2js4A5 LEU 6 HG -0.03 -0.05 -0.06 -0.04 1.64 1.46 2js4A5 LEU 6 HD13 -0.00 0.00 -0.14 -0.04 0.93 0.75 2js4A5 LEU 6 HD23 -0.04 -0.00 -0.57 -0.04 0.89 0.24 2js4A5 ASP 7 H -0.03 0.12 0.10 -0.55 8.40 8.04 2js4A5 ASP 7 HA -0.04 0.18 0.72 -0.75 4.63 4.73 2js4A5 ASP 7 HB2 -0.02 0.03 0.06 -0.04 2.71 2.73 2js4A5 ASP 7 HB3 -0.02 -0.09 0.22 -0.04 2.70 2.77 2js4A5 ILE 8 H -0.01 0.18 0.19 -0.55 8.25 8.06 2js4A5 ILE 8 HA 0.00 0.16 0.46 -0.75 4.18 4.04 2js4A5 ILE 8 HB 0.01 0.01 0.04 -0.04 1.89 1.92 2js4A5 ILE 8 HG12 0.00 0.04 -0.09 -0.04 1.49 1.40 2js4A5 ILE 8 HG13 -0.00 -0.13 -0.08 -0.04 1.21 0.96 2js4A5 ILE 8 HG23 0.01 0.05 -0.02 -0.04 0.93 0.92 2js4A5 ILE 8 HD13 0.00 0.00 -0.19 -0.04 0.88 0.66 2js4A5 LEU 9 H 0.03 0.25 0.17 -0.55 8.37 8.27 2js4A5 LEU 9 HA 0.02 0.15 0.58 -0.75 4.35 4.35 2js4A5 LEU 9 HB2 0.06 -0.06 -0.07 -0.04 1.64 1.53 2js4A5 LEU 9 HB3 0.04 0.08 -0.03 -0.04 1.64 1.69 2js4A5 LEU 9 HG 0.01 -0.03 -0.39 -0.04 1.64 1.19 2js4A5 LEU 9 HD13 0.02 0.00 -0.10 -0.04 0.93 0.81 2js4A5 LEU 9 HD23 -0.00 0.03 0.12 -0.04 0.89 1.00 2js4A5 VAL 10 H 0.02 0.17 0.10 -0.55 8.24 7.98 2js4A5 VAL 10 HA 0.05 0.44 0.93 -0.75 4.13 4.80 2js4A5 VAL 10 HB 0.03 -0.01 -0.17 -0.04 2.12 1.93 2js4A5 VAL 10 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.72 2js4A5 VAL 10 HG23 0.01 0.00 -0.08 -0.04 0.95 0.84 2js4A5 CYS 11 H 0.07 0.51 0.08 -0.55 8.50 8.61 2js4A5 CYS 11 HA 0.23 0.14 0.41 -0.75 4.58 4.60 2js4A5 CYS 11 HB2 0.07 -0.30 0.04 -0.04 2.97 2.74 2js4A5 CYS 11 HB3 0.12 0.01 0.05 -0.04 2.97 3.11 2js4A5 PRO 12 HA 0.01 0.14 0.35 -0.51 4.44 4.43 2js4A5 PRO 12 HB2 0.03 0.04 0.01 -0.04 2.28 2.32 2js4A5 PRO 12 HB3 -0.04 0.08 0.14 -0.04 2.02 2.15 2js4A5 PRO 12 HG2 0.18 -0.09 0.13 -0.04 2.03 2.22 2js4A5 PRO 12 HG3 0.08 0.15 0.13 -0.04 2.03 2.35 2js4A5 PRO 12 HD2 0.38 -0.01 0.21 -0.04 3.68 4.22 2js4A5 PRO 12 HD3 0.07 0.24 0.20 -0.04 3.65 4.12 2js4A5 VAL 13 H 0.08 -0.00 -0.14 -0.55 8.24 7.62 2js4A5 VAL 13 HA 0.03 0.23 0.63 -0.75 4.13 4.26 2js4A5 VAL 13 HB 0.04 -0.14 0.13 -0.04 2.12 2.11 2js4A5 VAL 13 HG13 0.02 0.03 -0.11 -0.04 0.97 0.87 2js4A5 VAL 13 HG23 0.04 0.01 -0.01 -0.04 0.95 0.95 2js4A5 CYS 14 H 0.04 -0.00 -0.01 -0.55 8.50 7.99 2js4A5 CYS 14 HA 0.02 0.15 0.22 -0.75 4.58 4.22 2js4A5 CYS 14 HB2 0.03 -0.17 0.01 -0.04 2.97 2.80 2js4A5 CYS 14 HB3 0.02 0.08 0.04 -0.04 2.97 3.07 2js4A5 LYS 15 H 0.04 0.08 -0.71 -0.55 8.42 7.28 2js4A5 LYS 15 HA 0.03 0.23 0.19 -0.75 4.32 4.02 2js4A5 LYS 15 HB2 0.02 0.17 0.06 -0.04 1.87 2.08 2js4A5 LYS 15 HB3 0.02 -0.08 0.16 -0.04 1.79 1.85 2js4A5 LYS 15 HG2 0.02 0.22 -0.34 -0.04 1.46 1.31 2js4A5 LYS 15 HG3 0.01 -0.06 -0.07 -0.04 1.46 1.30 2js4A5 LYS 15 HD2 0.01 -0.12 -0.03 -0.04 1.69 1.52 2js4A5 LYS 15 HD3 0.02 0.26 -0.07 -0.04 1.68 1.84 2js4A5 LYS 15 HE2 0.01 -0.09 -0.00 -0.04 2.99 2.87 2js4A5 LYS 15 HE3 0.01 -0.07 0.02 -0.04 2.99 2.90 2js4A5 GLY 16 H 0.04 -0.13 -0.27 -0.55 8.43 7.52 2js4A5 GLY 16 HA2 0.02 0.27 0.63 -0.51 4.01 4.42 2js4A5 GLY 16 HA3 0.02 -0.02 0.24 -0.51 4.01 3.74 2js4A5 ARG 17 H 0.02 0.13 0.15 -0.55 8.46 8.21 2js4A5 ARG 17 HA 0.03 0.18 0.60 -0.75 4.34 4.40 2js4A5 ARG 17 HB2 0.02 -0.00 0.12 -0.04 1.90 1.99 2js4A5 ARG 17 HB3 0.02 -0.04 0.14 -0.04 1.80 1.88 2js4A5 ARG 17 HG2 0.03 0.25 -0.01 -0.04 1.67 1.89 2js4A5 ARG 17 HG3 0.02 -0.03 0.07 -0.04 1.67 1.69 2js4A5 ARG 17 HD2 0.02 0.02 0.03 -0.04 3.22 3.24 2js4A5 ARG 17 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 2js4A5 LEU 18 H 0.05 0.41 0.32 -0.55 8.37 8.61 2js4A5 LEU 18 HA 0.04 0.16 0.70 -0.75 4.35 4.50 2js4A5 LEU 18 HB2 0.10 0.00 -0.00 -0.04 1.64 1.69 2js4A5 LEU 18 HB3 0.11 -0.06 -0.10 -0.04 1.64 1.54 2js4A5 LEU 18 HG 0.11 0.07 -0.28 -0.04 1.64 1.50 2js4A5 LEU 18 HD13 0.24 -0.01 -0.29 -0.04 0.93 0.84 2js4A5 LEU 18 HD23 0.11 -0.01 -0.28 -0.04 0.89 0.67 2js4A5 GLU 19 H 0.04 0.32 0.25 -0.55 8.60 8.66 2js4A5 GLU 19 HA 0.07 0.23 0.99 -0.75 4.29 4.82 2js4A5 GLU 19 HB2 0.01 0.03 0.11 -0.04 2.09 2.20 2js4A5 GLU 19 HB3 0.01 -0.03 -0.04 -0.04 1.99 1.89 2js4A5 GLU 19 HG2 0.03 0.06 -0.04 -0.04 2.34 2.35 2js4A5 GLU 19 HG3 0.01 -0.01 -0.00 -0.04 2.34 2.30 2js4A5 PHE 20 H 0.17 0.21 0.15 -0.55 8.34 8.32 2js4A5 PHE 20 HA 0.01 0.22 0.76 -0.75 4.62 4.87 2js4A5 PHE 20 HB2 0.01 0.02 -0.06 -0.04 3.15 3.08 2js4A5 PHE 20 HB3 0.01 0.01 0.11 -0.04 3.06 3.14 2js4A5 PHE 20 HD2 0.01 -0.02 -0.21 -0.04 7.28 7.02 2js4A5 PHE 20 HE2 0.01 0.02 -0.08 -0.04 7.38 7.28 2js4A5 PHE 20 HZ 0.01 0.01 -0.02 -0.04 7.32 7.27 2js4A5 GLN 21 H -0.41 0.59 0.29 -0.55 8.47 8.40 2js4A5 GLN 21 HA -0.18 0.15 0.75 -0.75 4.36 4.33 2js4A5 GLN 21 HB2 -0.29 -0.17 0.31 -0.04 2.15 1.96 2js4A5 GLN 21 HB3 -0.19 -0.13 0.12 -0.04 2.02 1.78 2js4A5 GLN 21 HG2 -0.12 0.09 0.00 -0.04 2.40 2.34 2js4A5 GLN 21 HG3 -0.11 0.01 0.02 -0.04 2.39 2.27 2js4A5 GLN 21 HE21 -0.06 0.01 -0.04 -0.04 6.97 6.83 2js4A5 GLN 21 HE22 -0.05 0.05 -0.03 -0.04 7.69 7.62 2js4A5 ARG 22 H -0.11 0.24 0.17 -0.55 8.46 8.21 2js4A5 ARG 22 HA -0.02 0.14 0.29 -0.75 4.34 4.00 2js4A5 ARG 22 HB2 0.00 -0.01 0.17 -0.04 1.90 2.02 2js4A5 ARG 22 HB3 0.06 0.06 0.22 -0.04 1.80 2.09 2js4A5 ARG 22 HG2 0.22 0.03 0.01 -0.04 1.67 1.89 2js4A5 ARG 22 HG3 0.07 0.04 0.12 -0.04 1.67 1.85 2js4A5 ARG 22 HD2 0.04 -0.01 0.07 -0.04 3.22 3.27 2js4A5 ARG 22 HD3 0.07 0.02 0.06 -0.04 3.22 3.32 2js4A5 ALA 23 H -0.22 0.07 -0.79 -0.55 8.40 6.91 2js4A5 ALA 23 HA -0.04 0.19 0.59 -0.75 4.34 4.33 2js4A5 ALA 23 HB3 -0.04 0.02 -0.09 -0.04 1.41 1.26 2js4A5 GLN 24 H -0.14 -0.01 0.05 -0.55 8.47 7.82 2js4A5 GLN 24 HA -0.06 0.22 0.58 -0.75 4.36 4.35 2js4A5 GLN 24 HB2 -0.13 -0.11 0.15 -0.04 2.15 2.02 2js4A5 GLN 24 HB3 -0.08 0.04 0.03 -0.04 2.02 1.97 2js4A5 GLN 24 HG2 -0.06 -0.03 -0.01 -0.04 2.40 2.25 2js4A5 GLN 24 HG3 -0.06 0.02 0.00 -0.04 2.39 2.31 2js4A5 GLN 24 HE21 -0.04 -0.03 -0.02 -0.04 6.97 6.84 2js4A5 GLN 24 HE22 -0.03 0.04 -0.01 -0.04 7.69 7.66 2js4A5 ALA 25 H -0.34 0.16 0.03 -0.55 8.40 7.70 2js4A5 ALA 25 HA -0.59 0.10 0.34 -0.75 4.34 3.43 2js4A5 ALA 25 HB3 0.05 0.08 0.11 -0.04 1.41 1.61 2js4A5 GLU 26 H -0.22 -0.06 -0.19 -0.55 8.60 7.59 2js4A5 GLU 26 HA 0.02 0.25 1.00 -0.75 4.29 4.81 2js4A5 GLU 26 HB2 -0.02 -0.02 -0.39 -0.04 2.09 1.62 2js4A5 GLU 26 HB3 -0.03 0.09 -0.15 -0.04 1.99 1.87 2js4A5 GLU 26 HG2 -0.11 -0.16 -0.02 -0.04 2.34 2.01 2js4A5 GLU 26 HG3 -0.08 -0.03 -0.18 -0.04 2.34 2.00 2js4A5 LEU 27 H 0.10 0.81 0.21 -0.55 8.37 8.93 2js4A5 LEU 27 HA 0.08 0.50 0.98 -0.75 4.35 5.15 2js4A5 LEU 27 HB2 0.25 -0.05 0.18 -0.04 1.64 1.98 2js4A5 LEU 27 HB3 0.15 -0.05 -0.06 -0.04 1.64 1.64 2js4A5 LEU 27 HG 0.19 0.07 -0.09 -0.04 1.64 1.77 2js4A5 LEU 27 HD13 0.15 -0.01 -0.13 -0.04 0.93 0.91 2js4A5 LEU 27 HD23 0.27 0.01 -0.29 -0.04 0.89 0.83 2js4A5 VAL 28 H -0.01 0.72 0.33 -0.55 8.24 8.73 2js4A5 VAL 28 HA -0.11 0.13 0.60 -0.75 4.13 4.00 2js4A5 VAL 28 HB -0.03 -0.06 0.14 -0.04 2.12 2.12 2js4A5 VAL 28 HG13 -0.06 0.01 -0.19 -0.04 0.97 0.69 2js4A5 VAL 28 HG23 -0.06 0.04 -0.06 -0.04 0.95 0.83 2js4A5 CYS 29 H -0.18 0.84 0.25 -0.55 8.50 8.86 2js4A5 CYS 29 HA -0.05 0.15 0.81 -0.75 4.58 4.73 2js4A5 CYS 29 HB2 -0.18 -0.18 0.18 -0.04 2.97 2.75 2js4A5 CYS 29 HB3 -0.09 -0.07 0.06 -0.04 2.97 2.84 2js4A5 ASN 30 H -0.02 0.39 0.11 -0.55 8.53 8.45 2js4A5 ASN 30 HA -0.03 0.11 0.27 -0.75 4.76 4.35 2js4A5 ASN 30 HB2 -0.01 0.02 0.12 -0.04 2.88 2.96 2js4A5 ASN 30 HB3 -0.01 0.05 0.05 -0.04 2.79 2.84 2js4A5 ASN 30 HD21 -0.00 0.03 0.03 -0.04 7.03 7.05 2js4A5 ASN 30 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.69 2js4A5 ALA 31 H -0.02 0.01 -0.27 -0.55 8.40 7.58 2js4A5 ALA 31 HA -0.01 0.25 0.65 -0.75 4.34 4.48 2js4A5 ALA 31 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 2js4A5 ASP 32 H -0.04 0.14 -0.31 -0.55 8.40 7.64 2js4A5 ASP 32 HA -0.02 0.27 0.82 -0.75 4.63 4.95 2js4A5 ASP 32 HB2 -0.07 -0.08 0.05 -0.04 2.71 2.57 2js4A5 ASP 32 HB3 -0.04 0.06 0.07 -0.04 2.70 2.74 2js4A5 ARG 33 H -0.05 0.24 -0.05 -0.55 8.46 8.06 2js4A5 ARG 33 HA -0.05 0.08 0.30 -0.75 4.34 3.92 2js4A5 ARG 33 HB2 -0.03 0.24 0.10 -0.04 1.90 2.17 2js4A5 ARG 33 HB3 -0.03 -0.14 0.21 -0.04 1.80 1.79 2js4A5 ARG 33 HG2 -0.03 0.05 -0.04 -0.04 1.67 1.61 2js4A5 ARG 33 HG3 -0.02 0.02 -0.34 -0.04 1.67 1.29 2js4A5 ARG 33 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 2js4A5 ARG 33 HD3 -0.02 0.03 -0.05 -0.04 3.22 3.14 2js4A5 LEU 34 H -0.11 0.14 -0.04 -0.55 8.37 7.81 2js4A5 LEU 34 HA -0.12 0.23 0.95 -0.75 4.35 4.65 2js4A5 LEU 34 HB2 -0.27 -0.12 -0.06 -0.04 1.64 1.14 2js4A5 LEU 34 HB3 -0.27 -0.02 0.02 -0.04 1.64 1.33 2js4A5 LEU 34 HG -0.07 0.22 -0.37 -0.04 1.64 1.37 2js4A5 LEU 34 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.81 2js4A5 LEU 34 HD23 -0.05 0.03 -0.07 -0.04 0.89 0.76 2js4A5 ALA 35 H -0.25 0.29 0.13 -0.55 8.40 8.03 2js4A5 ALA 35 HA -0.29 0.15 0.65 -0.75 4.34 4.10 2js4A5 ALA 35 HB3 -0.10 0.01 -0.16 -0.04 1.41 1.12 2js4A5 PHE 36 H -0.14 0.76 0.23 -0.55 8.34 8.64 2js4A5 PHE 36 HA 0.00 0.25 0.92 -0.75 4.62 5.03 2js4A5 PHE 36 HB2 0.02 -0.11 0.20 -0.04 3.15 3.22 2js4A5 PHE 36 HB3 0.02 0.25 0.02 -0.04 3.06 3.31 2js4A5 PHE 36 HD2 0.01 0.08 -0.13 -0.04 7.28 7.21 2js4A5 PHE 36 HE2 0.01 -0.07 -0.15 -0.04 7.38 7.12 2js4A5 PHE 36 HZ 0.01 -0.08 -0.00 -0.04 7.32 7.20 2js4A5 PRO 37 HA 0.04 -0.02 0.46 -0.51 4.44 4.41 2js4A5 PRO 37 HB2 0.03 0.04 -0.00 -0.04 2.28 2.31 2js4A5 PRO 37 HB3 0.01 0.03 0.01 -0.04 2.02 2.04 2js4A5 PRO 37 HG2 0.04 0.17 0.13 -0.04 2.03 2.33 2js4A5 PRO 37 HG3 0.02 -0.03 0.05 -0.04 2.03 2.03 2js4A5 PRO 37 HD2 0.12 0.13 0.26 -0.04 3.68 4.16 2js4A5 PRO 37 HD3 0.12 0.26 0.49 -0.04 3.65 4.48 2js4A5 VAL 38 H 0.06 0.45 0.26 -0.55 8.24 8.47 2js4A5 VAL 38 HA 0.05 -0.02 0.93 -0.75 4.13 4.34 2js4A5 VAL 38 HB 0.10 0.17 0.27 -0.04 2.12 2.63 2js4A5 VAL 38 HG13 0.06 -0.06 -0.37 -0.04 0.97 0.56 2js4A5 VAL 38 HG23 0.12 -0.01 0.03 -0.04 0.95 1.04 2js4A5 ARG 39 H 0.03 0.74 0.20 -0.55 8.46 8.89 2js4A5 ARG 39 HA 0.02 0.13 0.43 -0.75 4.34 4.17 2js4A5 ARG 39 HB2 0.02 0.02 0.10 -0.04 1.90 1.99 2js4A5 ARG 39 HB3 0.02 -0.01 0.18 -0.04 1.80 1.95 2js4A5 ARG 39 HG2 0.01 0.02 0.15 -0.04 1.67 1.81 2js4A5 ARG 39 HG3 0.01 0.00 0.05 -0.04 1.67 1.69 2js4A5 ARG 39 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 2js4A5 ARG 39 HD3 0.01 -0.02 0.05 -0.04 3.22 3.23 2js4A5 ASP 40 H 0.04 0.48 -0.80 -0.55 8.40 7.56 2js4A5 ASP 40 HA 0.04 -0.03 0.27 -0.75 4.63 4.15 2js4A5 ASP 40 HB2 0.02 0.02 -0.06 -0.04 2.71 2.65 2js4A5 ASP 40 HB3 0.02 0.15 0.17 -0.04 2.70 3.00 2js4A5 GLY 41 H 0.04 0.09 -0.15 -0.55 8.43 7.87 2js4A5 GLY 41 HA2 0.02 0.00 0.29 -0.51 4.01 3.80 2js4A5 GLY 41 HA3 0.01 0.26 0.75 -0.51 4.01 4.52 2js4A5 VAL 42 H 0.02 0.34 -0.79 -0.55 8.24 7.26 2js4A5 VAL 42 HA 0.01 0.23 0.77 -0.75 4.13 4.39 2js4A5 VAL 42 HB 0.01 -0.01 0.06 -0.04 2.12 2.15 2js4A5 VAL 42 HG13 0.00 -0.00 -0.16 -0.04 0.97 0.77 2js4A5 VAL 42 HG23 0.01 0.03 -0.08 -0.04 0.95 0.86 2js4A5 PRO 43 HA 0.04 0.00 0.54 -0.51 4.44 4.51 2js4A5 PRO 43 HB2 -0.00 -0.02 -0.05 -0.04 2.28 2.16 2js4A5 PRO 43 HB3 0.04 0.04 -0.04 -0.04 2.02 2.02 2js4A5 PRO 43 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 2js4A5 PRO 43 HG3 0.02 0.04 -0.06 -0.04 2.03 2.00 2js4A5 PRO 43 HD2 -0.00 0.06 0.20 -0.04 3.68 3.90 2js4A5 PRO 43 HD3 0.01 0.52 0.30 -0.04 3.65 4.44 2js4A5 ILE 44 H 0.04 0.45 0.08 -0.55 8.25 8.27 2js4A5 ILE 44 HA -0.01 0.08 0.84 -0.75 4.18 4.33 2js4A5 ILE 44 HB 0.07 0.22 0.27 -0.04 1.89 2.40 2js4A5 ILE 44 HG12 0.03 0.06 0.06 -0.04 1.49 1.60 2js4A5 ILE 44 HG13 0.03 0.02 0.05 -0.04 1.21 1.27 2js4A5 ILE 44 HG23 0.04 -0.01 -0.05 -0.04 0.93 0.87 2js4A5 ILE 44 HD13 0.01 -0.00 -0.12 -0.04 0.88 0.73 2js4A5 MET 45 H -0.12 0.29 0.06 -0.55 8.47 8.16 2js4A5 MET 45 HA -0.85 0.18 0.71 -0.75 4.52 3.79 2js4A5 MET 45 HB2 -0.27 0.03 0.01 -0.04 2.15 1.88 2js4A5 MET 45 HB3 -0.66 -0.02 0.12 -0.04 2.03 1.43 2js4A5 MET 45 HG2 -0.28 0.01 -0.17 -0.04 2.63 2.15 2js4A5 MET 45 HG3 -0.14 0.05 -0.25 -0.04 2.56 2.17 2js4A5 MET 45 HE3 -0.17 -0.01 -0.02 -0.04 2.10 1.86 2js4A5 LEU 46 H -0.07 0.07 -0.24 -0.55 8.37 7.58 2js4A5 LEU 46 HA -0.05 0.10 0.62 -0.75 4.35 4.27 2js4A5 LEU 46 HB2 0.01 0.04 0.12 -0.04 1.64 1.78 2js4A5 LEU 46 HB3 0.01 -0.04 0.06 -0.04 1.64 1.62 2js4A5 LEU 46 HG -0.04 -0.04 0.06 -0.04 1.64 1.58 2js4A5 LEU 46 HD13 -0.01 0.03 0.02 -0.04 0.93 0.93 2js4A5 LEU 46 HD23 -0.03 0.02 -0.01 -0.04 0.89 0.83 2js4A5 GLU 47 H 0.06 0.23 0.22 -0.55 8.60 8.57 2js4A5 GLU 47 HA 0.30 0.10 0.29 -0.75 4.29 4.23 2js4A5 GLU 47 HB2 0.09 0.00 0.09 -0.04 2.09 2.23 2js4A5 GLU 47 HB3 0.11 0.05 0.08 -0.04 1.99 2.18 2js4A5 GLU 47 HG2 0.43 -0.01 0.02 -0.04 2.34 2.73 2js4A5 GLU 47 HG3 0.18 0.08 0.13 -0.04 2.34 2.69 2js4A5 ALA 48 H 0.05 -0.02 -0.40 -0.55 8.40 7.49 2js4A5 ALA 48 HA 0.03 0.14 0.50 -0.75 4.34 4.26 2js4A5 ALA 48 HB3 0.02 0.01 0.04 -0.04 1.41 1.43 2js4A5 GLU 49 H 0.06 0.23 -0.30 -0.55 8.60 8.04 2js4A5 GLU 49 HA 0.03 0.20 0.76 -0.75 4.29 4.53 2js4A5 GLU 49 HB2 0.05 -0.00 0.04 -0.04 2.09 2.14 2js4A5 GLU 49 HB3 0.03 0.02 0.15 -0.04 1.99 2.15 2js4A5 GLU 49 HG2 0.02 -0.14 -0.08 -0.04 2.34 2.10 2js4A5 GLU 49 HG3 0.02 -0.00 -0.00 -0.04 2.34 2.31 2js4A5 ALA 50 H 0.08 0.05 -0.55 -0.55 8.40 7.44 2js4A5 ALA 50 HA 0.11 0.12 0.50 -0.75 4.34 4.33 2js4A5 ALA 50 HB3 0.10 -0.01 -0.02 -0.04 1.41 1.44 2js4A5 ARG 51 H -0.02 0.65 0.35 -0.55 8.46 8.89 2js4A5 ARG 51 HA -0.01 0.14 0.74 -0.75 4.34 4.45 2js4A5 ARG 51 HB2 -0.01 0.05 0.07 -0.04 1.90 1.96 2js4A5 ARG 51 HB3 -0.04 -0.10 0.12 -0.04 1.80 1.73 2js4A5 ARG 51 HG2 -0.04 0.08 -0.32 -0.04 1.67 1.35 2js4A5 ARG 51 HG3 -0.02 0.03 -0.02 -0.04 1.67 1.62 2js4A5 ARG 51 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.11 2js4A5 ARG 51 HD3 -0.04 -0.09 -0.12 -0.04 3.22 2.93 2js4A5 SER 52 H -0.02 0.22 0.17 -0.55 8.46 8.28 2js4A5 SER 52 HA -0.05 0.17 0.81 -0.75 4.49 4.66 2js4A5 SER 52 HB2 -0.02 0.12 0.11 -0.04 3.95 4.12 2js4A5 SER 52 HB3 -0.02 0.05 0.17 -0.04 3.93 4.09 2js4A5 LEU 53 H -0.05 0.85 0.37 -0.55 8.37 9.00 2js4A5 LEU 53 HA -0.03 0.15 0.61 -0.75 4.35 4.32 2js4A5 LEU 53 HB2 -0.04 0.03 0.04 -0.04 1.64 1.63 2js4A5 LEU 53 HB3 -0.03 0.01 0.04 -0.04 1.64 1.61 2js4A5 LEU 53 HG -0.07 0.04 -0.45 -0.04 1.64 1.12 2js4A5 LEU 53 HD13 -0.05 -0.03 -0.12 -0.04 0.93 0.69 2js4A5 LEU 53 HD23 -0.05 0.00 -0.23 -0.04 0.89 0.57 2js4A5 ASP 54 H -0.03 0.03 0.01 -0.55 8.40 7.87 2js4A5 ASP 54 HA -0.02 0.22 0.72 -0.75 4.63 4.79 2js4A5 ASP 54 HB2 -0.02 0.02 0.10 -0.04 2.71 2.77 2js4A5 ASP 54 HB3 -0.02 -0.05 0.10 -0.04 2.70 2.70 2js4A5 ALA 55 H -0.02 -0.07 -0.21 -0.55 8.40 7.55 2js4A5 ALA 55 HA -0.01 0.17 0.61 -0.75 4.34 4.36 2js4A5 ALA 55 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 2js4A5 GLU 56 H -0.02 -0.06 -0.72 -0.55 8.60 7.26 2js4A5 GLU 56 HA -0.01 0.12 0.74 -0.75 4.29 4.39 2js4A5 GLU 56 HB2 -0.02 0.14 0.02 -0.04 2.09 2.18 2js4A5 GLU 56 HB3 -0.02 -0.01 -0.04 -0.04 1.99 1.87 2js4A5 GLU 56 HG2 -0.03 -0.05 -0.06 -0.04 2.34 2.16 2js4A5 GLU 56 HG3 -0.02 0.16 -0.09 -0.04 2.34 2.35 2js4A5 ALA 57 H -0.01 0.07 0.06 -0.55 8.40 7.96 2js4A5 ALA 57 HA -0.01 0.18 0.57 -0.75 4.34 4.32 2js4A5 ALA 57 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.41 2js4A5 PRO 58 HA -0.01 -0.01 0.36 -0.51 4.44 4.27 2js4A5 PRO 58 HB2 -0.01 0.01 -0.04 -0.04 2.28 2.20 2js4A5 PRO 58 HB3 -0.01 0.00 0.07 -0.04 2.02 2.04 2js4A5 PRO 58 HG2 -0.01 -0.03 0.08 -0.04 2.03 2.03 2js4A5 PRO 58 HG3 -0.01 0.16 0.10 -0.04 2.03 2.24 2js4A5 PRO 58 HD2 -0.01 0.01 0.18 -0.04 3.68 3.82 2js4A5 PRO 58 HD3 -0.01 0.36 0.37 -0.04 3.65 4.33 2js4A5 ALA 59 H -0.01 0.06 0.14 -0.55 8.40 8.04 2js4A5 ALA 59 HA -0.01 0.03 0.47 -0.75 4.34 4.07 2js4A5 ALA 59 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 2js4A5 GLN 60 H -0.01 0.05 0.14 -0.55 8.47 8.10 2js4A5 GLN 60 HA 0.00 0.12 0.44 -0.75 4.36 4.17 2js4A5 GLN 60 HB2 -0.00 0.05 0.04 -0.04 2.15 2.20 2js4A5 GLN 60 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 2js4A5 GLN 60 HG2 -0.01 -0.07 0.10 -0.04 2.40 2.38 2js4A5 GLN 60 HG3 -0.02 0.03 -0.13 -0.04 2.39 2.23 2js4A5 GLN 60 HE21 -0.01 0.06 -0.06 -0.04 6.97 6.92 2js4A5 GLN 60 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.60 2js4A5 PRO 61 HA 0.06 -0.01 0.33 -0.51 4.44 4.30 2js4A5 PRO 61 HB2 0.10 -0.00 0.03 -0.04 2.28 2.36 2js4A5 PRO 61 HB3 0.22 0.02 0.05 -0.04 2.02 2.27 2js4A5 PRO 61 HG2 0.05 0.01 0.07 -0.04 2.03 2.12 2js4A5 PRO 61 HG3 0.05 0.05 0.08 -0.04 2.03 2.17 2js4A5 PRO 61 HD2 0.02 0.06 0.16 -0.04 3.68 3.88 2js4A5 PRO 61 HD3 0.02 0.18 0.20 -0.04 3.65 4.00 2js4A5 SER 62 H -0.08 0.06 0.12 -0.55 8.46 8.01 2js4A5 SER 62 HA -0.11 0.03 0.34 -0.75 4.49 3.99 2js4A5 SER 62 HB2 -0.33 -0.03 -0.02 -0.04 3.95 3.53 2js4A5 SER 62 HB3 -0.18 0.06 0.01 -0.04 3.93 3.78 2js4A5 LEU 63 H -0.11 0.08 0.14 -0.55 8.37 7.94 2js4A5 LEU 63 HA -0.10 0.01 0.45 -0.75 4.35 3.96 2js4A5 LEU 63 HB2 -0.04 -0.01 0.16 -0.04 1.64 1.71 2js4A5 LEU 63 HB3 -0.03 -0.01 0.02 -0.04 1.64 1.58 2js4A5 LEU 63 HG -0.02 -0.01 0.04 -0.04 1.64 1.61 2js4A5 LEU 63 HD13 -0.02 0.02 0.01 -0.04 0.93 0.89 2js4A5 LEU 63 HD23 -0.04 0.00 0.06 -0.04 0.89 0.88 2js4A5 GLU 64 H -0.08 0.10 0.15 -0.55 8.60 8.22 2js4A5 GLU 64 HA 0.01 -0.05 0.37 -0.75 4.29 3.87 2js4A5 GLU 64 HB2 0.03 -0.05 -0.24 -0.04 2.09 1.78 2js4A5 GLU 64 HB3 0.08 0.15 0.18 -0.04 1.99 2.35 2js4A5 GLU 64 HG2 0.07 -0.02 -0.01 -0.04 2.34 2.34 2js4A5 GLU 64 HG3 0.09 0.00 -0.03 -0.04 2.34 2.36 2js4A5 HIS 65 H 0.11 0.08 0.03 -0.55 8.41 8.09 2js4A5 HIS 65 HA -0.23 0.17 0.32 -0.75 4.63 4.14 2js4A5 HIS 65 HB2 0.03 -0.04 0.18 -0.04 3.26 3.39 2js4A5 HIS 65 HB3 -0.01 0.00 0.07 -0.04 3.20 3.21 2js4A5 HIS 65 HD2 -0.10 -0.01 -0.04 -0.04 6.97 6.77 2js4A5 HIS 65 HE1 -0.02 -0.02 -0.07 -0.04 7.75 7.60 2js4A5 HIS 66 H -0.65 0.57 0.16 -0.55 8.41 7.95 2js4A5 HIS 66 HA 0.13 0.03 0.65 -0.75 4.63 4.68 2js4A5 HIS 66 HB2 0.06 0.03 -0.03 -0.04 3.26 3.28 2js4A5 HIS 66 HB3 0.05 -0.03 0.03 -0.04 3.20 3.21 2js4A5 HIS 66 HD2 0.04 -0.06 0.06 -0.04 6.97 6.97 2js4A5 HIS 66 HE1 -0.01 -0.00 0.09 -0.04 7.75 7.78 2js4A5 HIS 67 H 0.33 0.15 0.19 -0.55 8.41 8.54 2js4A5 HIS 67 HA 0.11 0.10 0.61 -0.75 4.63 4.69 2js4A5 HIS 67 HB2 0.05 -0.02 0.08 -0.04 3.26 3.33 2js4A5 HIS 67 HB3 0.06 0.02 -0.06 -0.04 3.20 3.18 2js4A5 HIS 67 HD2 0.05 0.31 0.03 -0.04 6.97 7.32 2js4A5 HIS 67 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 2js4A5 HIS 68 H 0.21 0.14 0.12 -0.55 8.41 8.34 2js4A5 HIS 68 HA 0.10 0.13 0.68 -0.75 4.63 4.78 2js4A5 HIS 68 HB2 0.06 0.04 0.08 -0.04 3.26 3.40 2js4A5 HIS 68 HB3 0.03 -0.02 0.19 -0.04 3.20 3.35 2js4A5 HIS 68 HD2 -0.15 -0.04 -0.20 -0.04 6.97 6.55 2js4A5 HIS 68 HE1 0.07 -0.00 -0.03 -0.04 7.75 7.74 2js4A5 HIS 69 H -0.05 0.34 0.19 -0.55 8.41 8.34 2js4A5 HIS 69 HA -0.08 0.12 0.72 -0.75 4.63 4.64 2js4A5 HIS 69 HB2 0.03 0.04 -0.32 -0.04 3.26 2.98 2js4A5 HIS 69 HB3 0.01 0.02 -0.06 -0.04 3.20 3.13 2js4A5 HIS 69 HD2 0.01 0.04 0.03 -0.04 6.97 7.00 2js4A5 HIS 69 HE1 0.02 0.03 -0.03 -0.04 7.75 7.71 2js4A5 HIS 70 H -0.57 0.19 0.04 -0.55 8.41 7.52 2js4A5 HIS 70 HA -0.11 0.26 0.75 -0.75 4.63 4.77 2js4A5 HIS 70 HB2 -0.18 0.01 0.09 -0.04 3.26 3.13 2js4A5 HIS 70 HB3 -0.10 0.03 0.07 -0.04 3.20 3.16 2js4A5 HIS 70 HD2 -0.16 0.11 -0.25 -0.04 6.97 6.62 2js4A5 HIS 70 HE1 0.05 0.01 -0.03 -0.04 7.75 7.73