============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 13 1.000 -0.454 6.295 11.650 -99.200 -91.000 TYR 15 0.840 -5.964 5.715 1.522 -99.200 -91.000 TRP 32 1.040 3.543 -7.566 -3.169 -99.200 -91.000 TRP6 32 1.020 1.718 -8.220 -1.819 -99.200 -91.000 TRP 40 1.040 -1.092 11.858 -3.908 -99.200 -91.000 TRP6 40 1.020 -3.331 11.443 -4.528 -99.200 -91.000 TRP 41 1.040 4.852 6.670 -1.424 -99.200 -91.000 TRP6 41 1.020 6.157 5.369 0.048 -99.200 -91.000 PHE 52 1.000 -1.388 6.697 -8.427 -99.200 -91.000 TYR 57 0.840 -3.543 8.146 6.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2js2A12 GLY 1 HA2 -0.03 -0.13 0.19 -0.51 4.01 3.53 2js2A12 GLY 1 HA3 -0.04 0.01 0.10 -0.51 4.01 3.57 2js2A12 SER 2 H -0.03 0.05 0.06 -0.55 8.46 7.99 2js2A12 SER 2 HA -0.02 -0.09 0.33 -0.75 4.49 3.95 2js2A12 SER 2 HB2 -0.14 0.03 0.15 -0.04 3.95 3.95 2js2A12 SER 2 HB3 -0.15 -0.06 0.01 -0.04 3.93 3.69 2js2A12 MET 3 H -0.00 -0.08 -0.04 -0.55 8.47 7.79 2js2A12 MET 3 HA 0.00 0.27 0.90 -0.75 4.52 4.94 2js2A12 MET 3 HB2 -0.01 0.13 -0.12 -0.04 2.15 2.11 2js2A12 MET 3 HB3 -0.00 -0.08 -0.04 -0.04 2.03 1.87 2js2A12 MET 3 HG2 0.01 -0.04 0.01 -0.04 2.63 2.56 2js2A12 MET 3 HG3 0.00 0.04 0.09 -0.04 2.56 2.65 2js2A12 MET 3 HE3 0.00 -0.01 0.00 -0.04 2.10 2.05 2js2A12 ALA 4 H 0.02 -0.19 0.03 -0.55 8.40 7.72 2js2A12 ALA 4 HA 0.03 0.24 0.75 -0.75 4.34 4.60 2js2A12 ALA 4 HB3 0.02 -0.02 0.05 -0.04 1.41 1.42 2js2A12 GLU 5 H 0.04 0.15 0.04 -0.55 8.60 8.28 2js2A12 GLU 5 HA 0.10 0.22 0.99 -0.75 4.29 4.84 2js2A12 GLU 5 HB2 0.04 0.08 0.09 -0.04 2.09 2.26 2js2A12 GLU 5 HB3 0.05 0.04 0.01 -0.04 1.99 2.05 2js2A12 GLU 5 HG2 0.03 -0.08 0.13 -0.04 2.34 2.37 2js2A12 GLU 5 HG3 0.03 0.01 0.16 -0.04 2.34 2.50 2js2A12 GLU 6 H 0.16 0.19 -0.11 -0.55 8.60 8.30 2js2A12 GLU 6 HA 0.08 0.09 0.50 -0.75 4.29 4.20 2js2A12 GLU 6 HB2 0.30 0.03 -0.01 -0.04 2.09 2.36 2js2A12 GLU 6 HB3 0.20 0.05 -0.02 -0.04 1.99 2.18 2js2A12 GLU 6 HG2 0.09 0.02 -0.02 -0.04 2.34 2.39 2js2A12 GLU 6 HG3 0.07 0.04 0.03 -0.04 2.34 2.43 2js2A12 VAL 7 H 0.07 0.13 0.11 -0.55 8.24 8.01 2js2A12 VAL 7 HA 0.00 0.12 0.51 -0.75 4.13 4.01 2js2A12 VAL 7 HB 0.01 0.07 0.25 -0.04 2.12 2.41 2js2A12 VAL 7 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.83 2js2A12 VAL 7 HG23 0.00 -0.00 0.07 -0.04 0.95 0.98 2js2A12 VAL 8 H -0.07 0.30 0.29 -0.55 8.24 8.21 2js2A12 VAL 8 HA -0.33 0.08 0.98 -0.75 4.13 4.11 2js2A12 VAL 8 HB -0.23 -0.02 0.14 -0.04 2.12 1.97 2js2A12 VAL 8 HG13 -0.58 0.05 -0.05 -0.04 0.97 0.35 2js2A12 VAL 8 HG23 -0.63 0.03 -0.07 -0.04 0.95 0.24 2js2A12 VAL 9 H -0.19 0.73 0.40 -0.55 8.24 8.63 2js2A12 VAL 9 HA -0.03 0.11 0.97 -0.75 4.13 4.43 2js2A12 VAL 9 HB 0.13 0.26 0.30 -0.04 2.12 2.76 2js2A12 VAL 9 HG13 0.11 -0.02 -0.08 -0.04 0.97 0.94 2js2A12 VAL 9 HG23 0.08 -0.02 -0.19 -0.04 0.95 0.78 2js2A12 VAL 10 H 0.01 0.46 0.32 -0.55 8.24 8.48 2js2A12 VAL 10 HA -0.07 0.23 0.93 -0.75 4.13 4.46 2js2A12 VAL 10 HB -0.07 0.02 -0.23 -0.04 2.12 1.79 2js2A12 VAL 10 HG13 -0.05 -0.02 -0.22 -0.04 0.97 0.63 2js2A12 VAL 10 HG23 -0.07 0.02 -0.17 -0.04 0.95 0.70 2js2A12 ALA 11 H -0.05 0.56 0.25 -0.55 8.40 8.61 2js2A12 ALA 11 HA -0.06 0.02 1.04 -0.75 4.34 4.58 2js2A12 ALA 11 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 2js2A12 LYS 12 H -0.13 0.61 0.28 -0.55 8.42 8.63 2js2A12 LYS 12 HA -0.31 0.09 0.74 -0.75 4.32 4.08 2js2A12 LYS 12 HB2 -0.30 -0.04 -0.13 -0.04 1.87 1.36 2js2A12 LYS 12 HB3 -0.38 0.14 -0.06 -0.04 1.79 1.45 2js2A12 LYS 12 HG2 -0.57 0.04 -0.05 -0.04 1.46 0.84 2js2A12 LYS 12 HG3 -2.07 -0.02 -0.18 -0.04 1.46 -0.85 2js2A12 LYS 12 HD2 -0.57 -0.03 0.03 -0.04 1.69 1.09 2js2A12 LYS 12 HD3 -0.38 -0.01 0.07 -0.04 1.68 1.32 2js2A12 LYS 12 HE2 -0.21 0.01 -0.02 -0.04 2.99 2.72 2js2A12 LYS 12 HE3 -0.18 -0.03 -0.01 -0.04 2.99 2.72 2js2A12 PHE 13 H -0.01 0.63 0.24 -0.55 8.34 8.65 2js2A12 PHE 13 HA 0.01 0.11 0.85 -0.75 4.62 4.83 2js2A12 PHE 13 HB2 -0.11 -0.02 0.01 -0.04 3.15 2.98 2js2A12 PHE 13 HB3 0.03 0.03 0.06 -0.04 3.06 3.13 2js2A12 PHE 13 HD2 -0.24 0.03 0.04 -0.04 7.28 7.06 2js2A12 PHE 13 HE2 -0.14 0.01 -0.00 -0.04 7.38 7.21 2js2A12 PHE 13 HZ -0.10 -0.02 -0.02 -0.04 7.32 7.14 2js2A12 ASP 14 H 0.23 0.13 0.12 -0.55 8.40 8.34 2js2A12 ASP 14 HA 0.12 -0.03 0.45 -0.75 4.63 4.42 2js2A12 ASP 14 HB2 0.14 0.02 0.15 -0.04 2.71 2.98 2js2A12 ASP 14 HB3 0.07 0.07 -0.02 -0.04 2.70 2.79 2js2A12 TYR 15 H 0.12 0.43 -0.01 -0.55 8.29 8.28 2js2A12 TYR 15 HA -0.20 0.13 0.79 -0.75 4.56 4.53 2js2A12 TYR 15 HB2 -0.42 0.03 -0.03 -0.04 3.06 2.59 2js2A12 TYR 15 HB3 -0.09 -0.05 0.06 -0.04 2.98 2.86 2js2A12 TYR 15 HD2 -0.28 -0.04 0.01 -0.04 7.15 6.80 2js2A12 TYR 15 HE2 -0.17 0.07 0.08 -0.04 6.85 6.79 2js2A12 VAL 16 H -0.15 0.17 0.04 -0.55 8.24 7.75 2js2A12 VAL 16 HA -0.28 0.08 0.75 -0.75 4.13 3.92 2js2A12 VAL 16 HB -0.12 -0.01 0.07 -0.04 2.12 2.01 2js2A12 VAL 16 HG13 -0.11 0.04 -0.12 -0.04 0.97 0.74 2js2A12 VAL 16 HG23 -0.06 0.00 -0.05 -0.04 0.95 0.80 2js2A12 ALA 17 H -0.32 0.11 0.12 -0.55 8.40 7.77 2js2A12 ALA 17 HA -0.40 0.12 0.65 -0.75 4.34 3.96 2js2A12 ALA 17 HB3 -0.19 0.07 -0.30 -0.04 1.41 0.95 2js2A12 GLN 18 H -0.05 0.12 0.14 -0.55 8.47 8.13 2js2A12 GLN 18 HA -0.04 0.11 0.36 -0.75 4.36 4.04 2js2A12 GLN 18 HB2 0.02 -0.07 0.15 -0.04 2.15 2.21 2js2A12 GLN 18 HB3 0.01 0.03 0.03 -0.04 2.02 2.04 2js2A12 GLN 18 HG2 0.01 0.03 0.03 -0.04 2.40 2.42 2js2A12 GLN 18 HG3 -0.01 0.02 0.06 -0.04 2.39 2.41 2js2A12 GLN 18 HE21 0.06 -0.02 0.10 -0.04 6.97 7.07 2js2A12 GLN 18 HE22 0.09 0.01 0.04 -0.04 7.69 7.78 2js2A12 GLN 19 H -0.00 0.08 0.02 -0.55 8.47 8.02 2js2A12 GLN 19 HA -0.01 0.28 0.70 -0.75 4.36 4.57 2js2A12 GLN 19 HB2 0.02 -0.02 0.02 -0.04 2.15 2.13 2js2A12 GLN 19 HB3 0.01 -0.08 0.09 -0.04 2.02 2.00 2js2A12 GLN 19 HG2 0.01 0.04 -0.28 -0.04 2.40 2.13 2js2A12 GLN 19 HG3 0.01 0.01 -0.01 -0.04 2.39 2.36 2js2A12 GLN 19 HE21 0.01 -0.02 0.04 -0.04 6.97 6.96 2js2A12 GLN 19 HE22 0.00 0.03 0.06 -0.04 7.69 7.74 2js2A12 GLU 20 H 0.00 0.21 0.12 -0.55 8.60 8.39 2js2A12 GLU 20 HA -0.01 0.15 0.30 -0.75 4.29 3.98 2js2A12 GLU 20 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 2js2A12 GLU 20 HB3 -0.00 0.07 0.16 -0.04 1.99 2.18 2js2A12 GLU 20 HG2 -0.01 0.05 0.04 -0.04 2.34 2.39 2js2A12 GLU 20 HG3 -0.01 0.02 0.01 -0.04 2.34 2.31 2js2A12 GLN 21 H 0.02 -0.08 -0.58 -0.55 8.47 7.29 2js2A12 GLN 21 HA 0.04 0.14 0.64 -0.75 4.36 4.43 2js2A12 GLN 21 HB2 0.06 0.03 0.11 -0.04 2.15 2.31 2js2A12 GLN 21 HB3 0.04 -0.03 0.07 -0.04 2.02 2.06 2js2A12 GLN 21 HG2 0.05 -0.13 -0.08 -0.04 2.40 2.20 2js2A12 GLN 21 HG3 0.09 0.03 -0.26 -0.04 2.39 2.22 2js2A12 GLN 21 HE21 0.09 -0.02 -0.04 -0.04 6.97 6.96 2js2A12 GLN 21 HE22 0.06 0.02 -0.02 -0.04 7.69 7.71 2js2A12 GLU 22 H 0.04 0.30 -0.25 -0.55 8.60 8.14 2js2A12 GLU 22 HA 0.13 0.09 0.90 -0.75 4.29 4.66 2js2A12 GLU 22 HB2 0.04 0.04 0.05 -0.04 2.09 2.18 2js2A12 GLU 22 HB3 0.14 0.03 0.19 -0.04 1.99 2.30 2js2A12 GLU 22 HG2 0.10 -0.09 -0.13 -0.04 2.34 2.19 2js2A12 GLU 22 HG3 0.12 -0.07 0.05 -0.04 2.34 2.40 2js2A12 LEU 23 H 0.13 0.21 0.06 -0.55 8.37 8.23 2js2A12 LEU 23 HA 0.03 0.19 0.63 -0.75 4.35 4.45 2js2A12 LEU 23 HB2 0.07 -0.12 -0.33 -0.04 1.64 1.22 2js2A12 LEU 23 HB3 0.13 -0.00 -0.28 -0.04 1.64 1.45 2js2A12 LEU 23 HG 0.09 0.08 -0.28 -0.04 1.64 1.48 2js2A12 LEU 23 HD13 0.09 -0.01 -0.40 -0.04 0.93 0.56 2js2A12 LEU 23 HD23 0.05 -0.09 -0.25 -0.04 0.89 0.56 2js2A12 ASP 24 H -0.01 0.18 0.05 -0.55 8.40 8.07 2js2A12 ASP 24 HA -0.27 0.22 0.89 -0.75 4.63 4.72 2js2A12 ASP 24 HB2 -0.11 0.00 -0.02 -0.04 2.71 2.55 2js2A12 ASP 24 HB3 -0.05 -0.02 0.11 -0.04 2.70 2.70 2js2A12 ILE 25 H -0.10 0.73 0.32 -0.55 8.25 8.65 2js2A12 ILE 25 HA 0.04 0.18 0.91 -0.75 4.18 4.55 2js2A12 ILE 25 HB 0.07 -0.02 -0.01 -0.04 1.89 1.90 2js2A12 ILE 25 HG12 0.28 0.00 -0.10 -0.04 1.49 1.64 2js2A12 ILE 25 HG13 0.17 -0.14 0.01 -0.04 1.21 1.22 2js2A12 ILE 25 HG23 0.11 0.01 -0.40 -0.04 0.93 0.60 2js2A12 ILE 25 HD13 0.13 0.00 -0.23 -0.04 0.88 0.74 2js2A12 LYS 26 H 0.04 0.23 0.11 -0.55 8.42 8.24 2js2A12 LYS 26 HA 0.05 0.07 0.85 -0.75 4.32 4.54 2js2A12 LYS 26 HB2 0.02 0.02 -0.20 -0.04 1.87 1.67 2js2A12 LYS 26 HB3 0.02 0.00 -0.07 -0.04 1.79 1.70 2js2A12 LYS 26 HG2 0.02 0.03 -0.07 -0.04 1.46 1.40 2js2A12 LYS 26 HG3 0.02 0.12 -0.05 -0.04 1.46 1.51 2js2A12 LYS 26 HD2 0.03 -0.10 0.10 -0.04 1.69 1.69 2js2A12 LYS 26 HD3 0.02 0.02 -0.04 -0.04 1.68 1.63 2js2A12 LYS 26 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 2js2A12 LYS 26 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 2js2A12 LYS 27 H 0.06 0.08 0.00 -0.55 8.42 8.01 2js2A12 LYS 27 HA 0.00 0.04 -0.11 -0.75 4.32 3.50 2js2A12 LYS 27 HB2 0.10 -0.25 0.09 -0.04 1.87 1.78 2js2A12 LYS 27 HB3 0.04 -0.00 0.09 -0.04 1.79 1.87 2js2A12 LYS 27 HG2 -0.03 0.00 -0.28 -0.04 1.46 1.11 2js2A12 LYS 27 HG3 -0.11 0.39 -0.06 -0.04 1.46 1.65 2js2A12 LYS 27 HD2 0.13 -0.06 0.11 -0.04 1.69 1.82 2js2A12 LYS 27 HD3 0.04 -0.06 0.01 -0.04 1.68 1.63 2js2A12 LYS 27 HE2 -0.04 -0.03 0.00 -0.04 2.99 2.87 2js2A12 LYS 27 HE3 -0.14 0.17 0.10 -0.04 2.99 3.08 2js2A12 ASN 28 H -0.07 0.48 0.04 -0.55 8.53 8.44 2js2A12 ASN 28 HA -0.06 0.10 0.37 -0.75 4.76 4.41 2js2A12 ASN 28 HB2 -0.05 -0.04 -0.14 -0.04 2.88 2.61 2js2A12 ASN 28 HB3 -0.02 0.18 0.06 -0.04 2.79 2.96 2js2A12 ASN 28 HD21 -0.02 0.01 0.01 -0.04 7.03 6.99 2js2A12 ASN 28 HD22 -0.03 -0.02 0.03 -0.04 7.74 7.68 2js2A12 GLU 29 H -0.02 0.34 -0.28 -0.55 8.60 8.09 2js2A12 GLU 29 HA -0.02 0.18 0.85 -0.75 4.29 4.55 2js2A12 GLU 29 HB2 0.01 0.00 -0.09 -0.04 2.09 1.97 2js2A12 GLU 29 HB3 0.01 -0.09 0.08 -0.04 1.99 1.95 2js2A12 GLU 29 HG2 0.04 -0.07 0.01 -0.04 2.34 2.28 2js2A12 GLU 29 HG3 0.02 0.19 -0.07 -0.04 2.34 2.43 2js2A12 ARG 30 H -0.06 0.13 0.19 -0.55 8.46 8.16 2js2A12 ARG 30 HA -0.15 0.22 0.88 -0.75 4.34 4.54 2js2A12 ARG 30 HB2 -0.38 0.14 0.10 -0.04 1.90 1.72 2js2A12 ARG 30 HB3 -0.17 -0.01 0.10 -0.04 1.80 1.67 2js2A12 ARG 30 HG2 -0.19 -0.13 0.19 -0.04 1.67 1.50 2js2A12 ARG 30 HG3 -0.74 0.03 -0.10 -0.04 1.67 0.81 2js2A12 ARG 30 HD2 -0.05 -0.00 0.02 -0.04 3.22 3.15 2js2A12 ARG 30 HD3 -0.14 0.04 0.02 -0.04 3.22 3.10 2js2A12 LEU 31 H -0.18 0.47 0.07 -0.55 8.37 8.19 2js2A12 LEU 31 HA 0.06 0.22 0.90 -0.75 4.35 4.78 2js2A12 LEU 31 HB2 0.06 -0.05 -0.19 -0.04 1.64 1.42 2js2A12 LEU 31 HB3 0.15 0.00 -0.09 -0.04 1.64 1.66 2js2A12 LEU 31 HG 0.10 -0.02 -0.27 -0.04 1.64 1.40 2js2A12 LEU 31 HD13 0.10 0.10 -0.21 -0.04 0.93 0.89 2js2A12 LEU 31 HD23 0.02 -0.01 -0.38 -0.04 0.89 0.47 2js2A12 TRP 32 H 0.48 0.73 0.30 -0.55 7.97 8.93 2js2A12 TRP 32 HA 0.03 0.19 1.04 -0.75 4.62 5.13 2js2A12 TRP 32 HB2 0.01 -0.01 0.21 -0.04 3.23 3.40 2js2A12 TRP 32 HB3 0.01 0.01 -0.06 -0.04 3.23 3.15 2js2A12 TRP 32 HD1 0.01 -0.06 -0.17 -0.04 7.22 6.96 2js2A12 TRP 32 HE1 0.01 0.02 -0.08 -0.04 10.20 10.11 2js2A12 TRP 32 HE3 0.02 0.38 -0.03 -0.04 7.59 7.91 2js2A12 TRP 32 HZ2 0.01 0.02 -0.06 -0.04 7.44 7.37 2js2A12 TRP 32 HZ3 0.01 -0.14 -0.23 -0.04 7.13 6.72 2js2A12 TRP 32 HH2 0.01 -0.01 -0.06 -0.04 7.19 7.08 2js2A12 LEU 33 H 0.10 0.61 0.24 -0.55 8.37 8.77 2js2A12 LEU 33 HA 0.12 0.11 0.69 -0.75 4.35 4.51 2js2A12 LEU 33 HB2 0.10 -0.06 -0.06 -0.04 1.64 1.59 2js2A12 LEU 33 HB3 0.01 0.11 0.13 -0.04 1.64 1.85 2js2A12 LEU 33 HG -0.10 -0.02 -0.35 -0.04 1.64 1.14 2js2A12 LEU 33 HD13 0.04 0.03 -0.14 -0.04 0.93 0.82 2js2A12 LEU 33 HD23 -0.28 -0.00 -0.14 -0.04 0.89 0.42 2js2A12 LEU 34 H 0.06 0.58 0.46 -0.55 8.37 8.92 2js2A12 LEU 34 HA 0.03 0.14 0.83 -0.75 4.35 4.60 2js2A12 LEU 34 HB2 0.01 0.03 0.04 -0.04 1.64 1.68 2js2A12 LEU 34 HB3 0.01 -0.03 0.05 -0.04 1.64 1.63 2js2A12 LEU 34 HG 0.01 -0.01 -0.06 -0.04 1.64 1.54 2js2A12 LEU 34 HD13 0.07 -0.01 -0.26 -0.04 0.93 0.70 2js2A12 LEU 34 HD23 0.07 0.02 -0.04 -0.04 0.89 0.89 2js2A12 ASP 35 H 0.00 0.36 0.28 -0.55 8.40 8.49 2js2A12 ASP 35 HA -0.04 0.14 0.64 -0.75 4.63 4.62 2js2A12 ASP 35 HB2 0.02 0.16 -0.08 -0.04 2.71 2.76 2js2A12 ASP 35 HB3 0.03 -0.04 -0.00 -0.04 2.70 2.65 2js2A12 ASP 36 H -0.12 0.27 -0.05 -0.55 8.40 7.96 2js2A12 ASP 36 HA -0.18 0.05 0.73 -0.75 4.63 4.48 2js2A12 ASP 36 HB2 -1.59 0.05 -0.04 -0.04 2.71 1.08 2js2A12 ASP 36 HB3 -0.90 0.02 -0.18 -0.04 2.70 1.60 2js2A12 SER 37 H 0.10 0.24 0.02 -0.55 8.46 8.28 2js2A12 SER 37 HA 0.02 0.10 0.47 -0.75 4.49 4.33 2js2A12 SER 37 HB2 0.06 0.02 0.03 -0.04 3.95 4.03 2js2A12 SER 37 HB3 0.09 0.03 0.12 -0.04 3.93 4.13 2js2A12 LYS 38 H 0.22 0.04 -0.30 -0.55 8.42 7.83 2js2A12 LYS 38 HA 0.15 0.17 0.31 -0.75 4.32 4.19 2js2A12 LYS 38 HB2 0.09 0.32 0.02 -0.04 1.87 2.25 2js2A12 LYS 38 HB3 0.14 -0.24 0.01 -0.04 1.79 1.67 2js2A12 LYS 38 HG2 0.16 -0.02 -0.17 -0.04 1.46 1.38 2js2A12 LYS 38 HG3 0.11 0.06 0.04 -0.04 1.46 1.63 2js2A12 LYS 38 HD2 0.07 0.01 -0.01 -0.04 1.69 1.72 2js2A12 LYS 38 HD3 0.06 0.05 0.01 -0.04 1.68 1.76 2js2A12 LYS 38 HE2 0.09 -0.09 -0.01 -0.04 2.99 2.94 2js2A12 LYS 38 HE3 0.09 -0.02 -0.02 -0.04 2.99 3.01 2js2A12 SER 39 H 0.29 0.11 0.10 -0.55 8.46 8.42 2js2A12 SER 39 HA 0.27 0.21 0.69 -0.75 4.49 4.91 2js2A12 SER 39 HB2 0.46 0.01 0.07 -0.04 3.95 4.45 2js2A12 SER 39 HB3 0.26 -0.01 0.09 -0.04 3.93 4.23 2js2A12 TRP 40 H 0.55 -0.03 0.05 -0.55 7.97 8.00 2js2A12 TRP 40 HA 0.19 0.33 0.98 -0.75 4.62 5.36 2js2A12 TRP 40 HB2 0.04 -0.06 0.15 -0.04 3.23 3.32 2js2A12 TRP 40 HB3 0.12 0.06 -0.02 -0.04 3.23 3.34 2js2A12 TRP 40 HD1 0.04 -0.20 -0.29 -0.04 7.22 6.73 2js2A12 TRP 40 HE1 -0.01 0.02 -0.06 -0.04 10.20 10.11 2js2A12 TRP 40 HE3 -0.15 -0.01 -0.06 -0.04 7.59 7.32 2js2A12 TRP 40 HZ2 -0.02 0.01 -0.03 -0.04 7.44 7.36 2js2A12 TRP 40 HZ3 -0.00 0.01 -0.02 -0.04 7.13 7.07 2js2A12 TRP 40 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.14 2js2A12 TRP 41 H 0.40 0.71 0.26 -0.55 7.97 8.80 2js2A12 TRP 41 HA 0.19 0.06 0.80 -0.75 4.62 4.92 2js2A12 TRP 41 HB2 0.06 0.00 -0.03 -0.04 3.23 3.22 2js2A12 TRP 41 HB3 0.07 0.06 -0.06 -0.04 3.23 3.26 2js2A12 TRP 41 HD1 0.14 -0.32 -0.94 -0.04 7.22 6.06 2js2A12 TRP 41 HE1 0.07 0.50 -0.05 -0.04 10.20 10.67 2js2A12 TRP 41 HE3 0.03 -0.02 -0.21 -0.04 7.59 7.34 2js2A12 TRP 41 HZ2 0.03 0.04 -0.03 -0.04 7.44 7.44 2js2A12 TRP 41 HZ3 -0.00 0.03 -0.47 -0.04 7.13 6.65 2js2A12 TRP 41 HH2 0.00 -0.10 -0.07 -0.04 7.19 6.99 2js2A12 ARG 42 H 0.19 0.89 0.42 -0.55 8.46 9.39 2js2A12 ARG 42 HA -0.16 0.37 1.12 -0.75 4.34 4.91 2js2A12 ARG 42 HB2 -0.08 -0.05 0.02 -0.04 1.90 1.75 2js2A12 ARG 42 HB3 -0.02 -0.12 0.27 -0.04 1.80 1.88 2js2A12 ARG 42 HG2 -0.18 0.02 -0.11 -0.04 1.67 1.36 2js2A12 ARG 42 HG3 -0.75 0.04 -0.03 -0.04 1.67 0.88 2js2A12 ARG 42 HD2 -0.06 -0.02 -0.08 -0.04 3.22 3.01 2js2A12 ARG 42 HD3 -0.16 0.03 -0.07 -0.04 3.22 2.98 2js2A12 VAL 43 H 0.02 0.46 0.28 -0.55 8.24 8.44 2js2A12 VAL 43 HA 0.12 0.30 1.16 -0.75 4.13 4.96 2js2A12 VAL 43 HB 0.17 -0.00 -0.13 -0.04 2.12 2.12 2js2A12 VAL 43 HG13 0.22 -0.03 -0.45 -0.04 0.97 0.67 2js2A12 VAL 43 HG23 0.14 -0.01 -0.24 -0.04 0.95 0.79 2js2A12 ARG 44 H 0.22 0.62 0.39 -0.55 8.46 9.13 2js2A12 ARG 44 HA 0.07 0.34 1.07 -0.75 4.34 5.07 2js2A12 ARG 44 HB2 0.01 -0.02 0.04 -0.04 1.90 1.89 2js2A12 ARG 44 HB3 0.08 -0.07 0.14 -0.04 1.80 1.91 2js2A12 ARG 44 HG2 -0.09 0.12 -0.06 -0.04 1.67 1.60 2js2A12 ARG 44 HG3 -0.06 0.11 -0.07 -0.04 1.67 1.61 2js2A12 ARG 44 HD2 -0.16 -0.04 -0.06 -0.04 3.22 2.92 2js2A12 ARG 44 HD3 -0.45 -0.05 -0.07 -0.04 3.22 2.62 2js2A12 ASN 45 H 0.10 0.43 0.19 -0.55 8.53 8.69 2js2A12 ASN 45 HA 0.38 0.25 0.97 -0.75 4.76 5.61 2js2A12 ASN 45 HB2 0.13 -0.01 0.18 -0.04 2.88 3.15 2js2A12 ASN 45 HB3 0.12 0.04 -0.08 -0.04 2.79 2.84 2js2A12 ASN 45 HD21 0.05 0.33 0.12 -0.04 7.03 7.49 2js2A12 ASN 45 HD22 0.03 0.01 0.03 -0.04 7.74 7.77 2js2A12 SER 46 H 0.25 0.24 0.20 -0.55 8.46 8.61 2js2A12 SER 46 HA 0.16 0.15 0.41 -0.75 4.49 4.45 2js2A12 SER 46 HB2 0.12 -0.00 0.08 -0.04 3.95 4.10 2js2A12 SER 46 HB3 0.15 0.05 0.15 -0.04 3.93 4.24 2js2A12 MET 47 H 0.07 -0.00 -0.51 -0.55 8.47 7.48 2js2A12 MET 47 HA 0.01 0.22 0.66 -0.75 4.52 4.66 2js2A12 MET 47 HB2 0.02 -0.01 0.04 -0.04 2.15 2.16 2js2A12 MET 47 HB3 0.02 -0.04 0.05 -0.04 2.03 2.02 2js2A12 MET 47 HG2 0.00 0.03 0.15 -0.04 2.63 2.77 2js2A12 MET 47 HG3 0.00 0.04 0.08 -0.04 2.56 2.64 2js2A12 MET 47 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.07 2js2A12 ASN 48 H -0.02 0.26 -0.62 -0.55 8.53 7.61 2js2A12 ASN 48 HA -0.09 0.08 0.27 -0.75 4.76 4.26 2js2A12 ASN 48 HB2 -0.07 -0.02 0.16 -0.04 2.88 2.91 2js2A12 ASN 48 HB3 -0.08 0.02 -0.02 -0.04 2.79 2.67 2js2A12 ASN 48 HD21 -0.03 0.03 -0.25 -0.04 7.03 6.75 2js2A12 ASN 48 HD22 -0.02 -0.03 -0.15 -0.04 7.74 7.51 2js2A12 LYS 49 H 0.00 -0.13 -0.55 -0.55 8.42 7.19 2js2A12 LYS 49 HA -0.01 0.23 0.95 -0.75 4.32 4.74 2js2A12 LYS 49 HB2 0.01 -0.18 0.02 -0.04 1.87 1.68 2js2A12 LYS 49 HB3 0.01 0.20 0.16 -0.04 1.79 2.11 2js2A12 LYS 49 HG2 -0.00 0.29 -0.05 -0.04 1.46 1.66 2js2A12 LYS 49 HG3 -0.00 -0.08 0.07 -0.04 1.46 1.40 2js2A12 LYS 49 HD2 -0.00 0.07 0.10 -0.04 1.69 1.82 2js2A12 LYS 49 HD3 -0.01 0.11 0.04 -0.04 1.68 1.79 2js2A12 LYS 49 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.92 2js2A12 LYS 49 HE3 -0.01 0.07 -0.01 -0.04 2.99 2.99 2js2A12 THR 50 H 0.00 0.33 0.19 -0.55 8.28 8.25 2js2A12 THR 50 HA 0.01 0.25 0.88 -0.75 4.39 4.77 2js2A12 THR 50 HB -0.03 -0.00 -0.04 -0.04 4.32 4.21 2js2A12 THR 50 HG23 -0.05 0.02 -0.08 -0.04 1.22 1.06 2js2A12 GLY 51 H -0.05 0.43 0.24 -0.55 8.43 8.49 2js2A12 GLY 51 HA2 -0.05 0.13 0.42 -0.51 4.01 3.99 2js2A12 GLY 51 HA3 0.06 -0.07 0.31 -0.51 4.01 3.79 2js2A12 PHE 52 H 0.31 0.13 0.26 -0.55 8.34 8.47 2js2A12 PHE 52 HA 0.19 0.47 1.15 -0.75 4.62 5.68 2js2A12 PHE 52 HB2 0.40 -0.04 0.10 -0.04 3.15 3.57 2js2A12 PHE 52 HB3 0.43 -0.03 -0.03 -0.04 3.06 3.39 2js2A12 PHE 52 HD2 0.29 0.00 -0.23 -0.04 7.28 7.30 2js2A12 PHE 52 HE2 0.13 0.00 -0.09 -0.04 7.38 7.39 2js2A12 PHE 52 HZ 0.09 0.01 -0.07 -0.04 7.32 7.31 2js2A12 VAL 53 H 0.22 0.69 0.37 -0.55 8.24 8.97 2js2A12 VAL 53 HA -0.23 0.23 0.93 -0.75 4.13 4.31 2js2A12 VAL 53 HB -0.11 0.05 -0.02 -0.04 2.12 2.00 2js2A12 VAL 53 HG13 0.22 0.02 -0.29 -0.04 0.97 0.87 2js2A12 VAL 53 HG23 0.10 0.01 -0.15 -0.04 0.95 0.86 2js2A12 PRO 54 HA -0.53 0.15 0.64 -0.51 4.44 4.18 2js2A12 PRO 54 HB2 -0.13 -0.14 0.08 -0.04 2.28 2.04 2js2A12 PRO 54 HB3 -0.52 0.10 0.15 -0.04 2.02 1.71 2js2A12 PRO 54 HG2 -0.48 -0.06 0.15 -0.04 2.03 1.60 2js2A12 PRO 54 HG3 -1.27 0.12 0.10 -0.04 2.03 0.94 2js2A12 PRO 54 HD2 -0.99 0.13 0.23 -0.04 3.68 3.02 2js2A12 PRO 54 HD3 -1.39 0.19 0.18 -0.04 3.65 2.59 2js2A12 SER 55 H -0.30 0.44 0.38 -0.55 8.46 8.43 2js2A12 SER 55 HA -1.14 0.07 0.35 -0.75 4.49 3.03 2js2A12 SER 55 HB2 -0.27 0.07 0.20 -0.04 3.95 3.91 2js2A12 SER 55 HB3 -0.12 -0.07 0.17 -0.04 3.93 3.87 2js2A12 ASN 56 H -0.16 -0.05 -0.40 -0.55 8.53 7.37 2js2A12 ASN 56 HA -0.12 0.21 0.69 -0.75 4.76 4.78 2js2A12 ASN 56 HB2 -0.01 -0.05 0.03 -0.04 2.88 2.81 2js2A12 ASN 56 HB3 -0.14 0.04 0.04 -0.04 2.79 2.68 2js2A12 ASN 56 HD21 -0.06 0.04 0.03 -0.04 7.03 7.00 2js2A12 ASN 56 HD22 -0.03 -0.00 -0.01 -0.04 7.74 7.66 2js2A12 TYR 57 H 0.00 0.16 -0.18 -0.55 8.29 7.72 2js2A12 TYR 57 HA 0.16 0.14 0.71 -0.75 4.56 4.81 2js2A12 TYR 57 HB2 -0.21 0.02 0.07 -0.04 3.06 2.91 2js2A12 TYR 57 HB3 0.03 0.12 -0.08 -0.04 2.98 3.01 2js2A12 TYR 57 HD2 -0.03 -0.05 -0.23 -0.04 7.15 6.80 2js2A12 TYR 57 HE2 -0.08 0.01 -0.01 -0.04 6.85 6.73 2js2A12 VAL 58 H -0.24 0.31 0.01 -0.55 8.24 7.78 2js2A12 VAL 58 HA -0.12 -0.01 1.03 -0.75 4.13 4.28 2js2A12 VAL 58 HB -0.09 0.03 0.01 -0.04 2.12 2.03 2js2A12 VAL 58 HG13 -0.03 -0.02 -0.18 -0.04 0.97 0.69 2js2A12 VAL 58 HG23 -0.68 0.07 -0.26 -0.04 0.95 0.03 2js2A12 GLU 59 H -0.10 0.61 0.33 -0.55 8.60 8.90 2js2A12 GLU 59 HA -0.23 0.15 0.63 -0.75 4.29 4.09 2js2A12 GLU 59 HB2 -0.03 0.02 -0.03 -0.04 2.09 2.01 2js2A12 GLU 59 HB3 -0.14 0.10 -0.36 -0.04 1.99 1.55 2js2A12 GLU 59 HG2 -0.10 -0.01 -0.36 -0.04 2.34 1.83 2js2A12 GLU 59 HG3 -0.03 -0.09 -0.48 -0.04 2.34 1.70 2js2A12 ARG 60 H 0.28 0.18 0.09 -0.55 8.46 8.46 2js2A12 ARG 60 HA 0.19 0.06 0.89 -0.75 4.34 4.73 2js2A12 ARG 60 HB2 0.17 -0.02 0.15 -0.04 1.90 2.16 2js2A12 ARG 60 HB3 0.08 0.12 -0.01 -0.04 1.80 1.94 2js2A12 ARG 60 HG2 0.06 0.02 -0.01 -0.04 1.67 1.70 2js2A12 ARG 60 HG3 0.40 -0.04 -0.03 -0.04 1.67 1.96 2js2A12 ARG 60 HD2 0.06 -0.01 -0.00 -0.04 3.22 3.23 2js2A12 ARG 60 HD3 -0.01 0.04 -0.02 -0.04 3.22 3.19 2js2A12 LYS 61 H 0.04 0.12 0.16 -0.55 8.42 8.18 2js2A12 LYS 61 HA -0.01 0.01 0.45 -0.75 4.32 4.02 2js2A12 LYS 61 HB2 -0.04 -0.01 -0.02 -0.04 1.87 1.77 2js2A12 LYS 61 HB3 -0.03 -0.05 0.06 -0.04 1.79 1.73 2js2A12 LYS 61 HG2 -0.02 -0.00 -0.67 -0.04 1.46 0.72 2js2A12 LYS 61 HG3 -0.04 0.04 -0.17 -0.04 1.46 1.25 2js2A12 LYS 61 HD2 -0.07 0.08 -0.04 -0.04 1.69 1.62 2js2A12 LYS 61 HD3 -0.03 -0.07 0.11 -0.04 1.68 1.65 2js2A12 LYS 61 HE2 -0.05 0.04 0.02 -0.04 2.99 2.97 2js2A12 LYS 61 HE3 -0.03 -0.02 -0.13 -0.04 2.99 2.77 2js2A12 ASN 62 H -0.01 -0.03 0.17 -0.55 8.53 8.11 2js2A12 ASN 62 HA -0.00 0.27 0.93 -0.75 4.76 5.20 2js2A12 ASN 62 HB2 -0.01 -0.08 0.08 -0.04 2.88 2.83 2js2A12 ASN 62 HB3 -0.00 0.02 0.00 -0.04 2.79 2.77 2js2A12 ASN 62 HD21 0.00 -0.10 0.03 -0.04 7.03 6.93 2js2A12 ASN 62 HD22 0.02 0.02 -0.03 -0.04 7.74 7.71 2js2A12 SER 63 H -0.02 -0.07 0.06 -0.55 8.46 7.89 2js2A12 SER 63 HA -0.02 0.23 0.35 -0.75 4.49 4.29 2js2A12 SER 63 HB2 -0.01 -0.02 0.00 -0.04 3.95 3.88 2js2A12 SER 63 HB3 -0.01 0.03 0.06 -0.04 3.93 3.96