============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 8 0.840 -1.070 9.564 6.745 -99.200 -91.000 PHE 11 1.000 10.788 2.464 5.439 -99.200 -91.000 TYR 13 0.840 6.810 -2.886 -2.962 -99.200 -91.000 TRP 39 1.040 2.368 -9.500 0.274 -99.200 -91.000 TRP6 39 1.020 3.528 -8.323 -1.409 -99.200 -91.000 TRP 40 1.040 -2.855 -4.667 5.207 -99.200 -91.000 TRP6 40 1.020 -2.548 -2.772 6.568 -99.200 -91.000 TYR 44 0.840 0.877 6.379 -5.220 -99.200 -91.000 TRP 50 1.040 -2.882 -8.453 -4.031 -99.200 -91.000 TRP6 50 1.020 -4.188 -9.053 -2.160 -99.200 -91.000 PHE 51 1.000 -0.643 -1.290 0.713 -99.200 -91.000 TYR 55 0.840 8.281 -1.804 1.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2js0A12 GLY 1 HA2 -0.02 -0.03 0.15 -0.51 4.01 3.60 2js0A12 GLY 1 HA3 -0.02 -0.05 0.14 -0.51 4.01 3.56 2js0A12 SER 2 H -0.03 0.17 0.08 -0.55 8.46 8.12 2js0A12 SER 2 HA -0.03 0.11 0.82 -0.75 4.49 4.63 2js0A12 SER 2 HB2 -0.02 0.02 -0.13 -0.04 3.95 3.78 2js0A12 SER 2 HB3 -0.03 -0.04 0.04 -0.04 3.93 3.87 2js0A12 LEU 3 H -0.04 0.10 0.09 -0.55 8.37 7.98 2js0A12 LEU 3 HA -0.07 0.11 0.67 -0.75 4.35 4.30 2js0A12 LEU 3 HB2 -0.04 0.01 0.10 -0.04 1.64 1.67 2js0A12 LEU 3 HB3 -0.05 -0.05 0.15 -0.04 1.64 1.65 2js0A12 LEU 3 HG -0.04 0.02 0.06 -0.04 1.64 1.63 2js0A12 LEU 3 HD13 -0.08 0.03 0.06 -0.04 0.93 0.91 2js0A12 LEU 3 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 2js0A12 ASN 4 H -0.06 0.11 0.21 -0.55 8.53 8.24 2js0A12 ASN 4 HA -0.04 0.00 0.11 -0.75 4.76 4.08 2js0A12 ASN 4 HB2 -0.03 0.26 0.14 -0.04 2.88 3.21 2js0A12 ASN 4 HB3 -0.02 -0.03 0.15 -0.04 2.79 2.84 2js0A12 ASN 4 HD21 -0.03 0.04 -0.39 -0.04 7.03 6.61 2js0A12 ASN 4 HD22 -0.03 -0.01 -0.09 -0.04 7.74 7.57 2js0A12 MET 5 H -0.08 0.24 0.08 -0.55 8.47 8.16 2js0A12 MET 5 HA -0.06 0.15 0.25 -0.75 4.52 4.11 2js0A12 MET 5 HB2 -0.15 -0.06 0.14 -0.04 2.15 2.04 2js0A12 MET 5 HB3 -0.11 0.03 -0.05 -0.04 2.03 1.86 2js0A12 MET 5 HG2 -0.08 0.04 0.05 -0.04 2.63 2.60 2js0A12 MET 5 HG3 -0.09 0.07 0.11 -0.04 2.56 2.61 2js0A12 MET 5 HE3 -0.07 -0.01 -0.01 -0.04 2.10 1.98 2js0A12 PRO 6 HA -0.03 0.24 0.72 -0.51 4.44 4.87 2js0A12 PRO 6 HB2 -0.13 0.01 0.03 -0.04 2.28 2.16 2js0A12 PRO 6 HB3 -0.01 0.00 0.09 -0.04 2.02 2.07 2js0A12 PRO 6 HG2 -0.04 -0.01 0.11 -0.04 2.03 2.05 2js0A12 PRO 6 HG3 -0.02 0.07 0.12 -0.04 2.03 2.15 2js0A12 PRO 6 HD2 -0.07 0.05 0.22 -0.04 3.68 3.84 2js0A12 PRO 6 HD3 -0.05 0.22 0.24 -0.04 3.65 4.03 2js0A12 ALA 7 H -0.03 0.63 0.38 -0.55 8.40 8.83 2js0A12 ALA 7 HA -0.20 0.45 1.03 -0.75 4.34 4.86 2js0A12 ALA 7 HB3 0.12 -0.06 -0.16 -0.04 1.41 1.27 2js0A12 TYR 8 H -0.23 0.82 0.37 -0.55 8.29 8.70 2js0A12 TYR 8 HA -0.01 0.15 0.80 -0.75 4.56 4.75 2js0A12 TYR 8 HB2 -0.01 -0.08 0.13 -0.04 3.06 3.06 2js0A12 TYR 8 HB3 -0.02 0.06 0.02 -0.04 2.98 3.00 2js0A12 TYR 8 HD2 0.00 -0.04 -0.06 -0.04 7.15 7.01 2js0A12 TYR 8 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.78 2js0A12 VAL 9 H 0.08 0.75 0.34 -0.55 8.24 8.85 2js0A12 VAL 9 HA -0.03 0.12 0.58 -0.75 4.13 4.05 2js0A12 VAL 9 HB -0.04 0.09 0.04 -0.04 2.12 2.17 2js0A12 VAL 9 HG13 -0.02 -0.07 -0.45 -0.04 0.97 0.38 2js0A12 VAL 9 HG23 -0.14 -0.05 -0.10 -0.04 0.95 0.62 2js0A12 LYS 10 H -0.04 0.82 0.24 -0.55 8.42 8.88 2js0A12 LYS 10 HA -0.28 0.10 0.54 -0.75 4.32 3.93 2js0A12 LYS 10 HB2 -0.22 -0.02 -0.16 -0.04 1.87 1.43 2js0A12 LYS 10 HB3 -0.89 -0.03 -0.09 -0.04 1.79 0.73 2js0A12 LYS 10 HG2 -0.09 0.04 -0.42 -0.04 1.46 0.95 2js0A12 LYS 10 HG3 -0.11 0.12 -0.29 -0.04 1.46 1.13 2js0A12 LYS 10 HD2 -0.08 -0.05 -0.16 -0.04 1.69 1.36 2js0A12 LYS 10 HD3 -0.25 -0.02 -0.08 -0.04 1.68 1.28 2js0A12 LYS 10 HE2 -0.29 0.01 0.03 -0.04 2.99 2.70 2js0A12 LYS 10 HE3 -0.08 0.04 -0.24 -0.04 2.99 2.67 2js0A12 PHE 11 H 0.08 0.27 0.12 -0.55 8.34 8.25 2js0A12 PHE 11 HA 0.04 0.18 0.87 -0.75 4.62 4.96 2js0A12 PHE 11 HB2 0.08 -0.01 -0.04 -0.04 3.15 3.13 2js0A12 PHE 11 HB3 0.09 0.02 0.04 -0.04 3.06 3.17 2js0A12 PHE 11 HD2 -0.21 -0.00 0.00 -0.04 7.28 7.03 2js0A12 PHE 11 HE2 -0.12 0.03 -0.02 -0.04 7.38 7.23 2js0A12 PHE 11 HZ -0.08 -0.02 -0.03 -0.04 7.32 7.15 2js0A12 ASN 12 H 0.26 0.16 0.14 -0.55 8.53 8.53 2js0A12 ASN 12 HA 0.10 0.05 0.47 -0.75 4.76 4.62 2js0A12 ASN 12 HB2 0.09 -0.01 0.17 -0.04 2.88 3.08 2js0A12 ASN 12 HB3 0.11 0.01 0.15 -0.04 2.79 3.02 2js0A12 ASN 12 HD21 0.04 0.01 0.04 -0.04 7.03 7.07 2js0A12 ASN 12 HD22 0.02 0.02 -0.00 -0.04 7.74 7.74 2js0A12 TYR 13 H 0.09 0.78 0.33 -0.55 8.29 8.94 2js0A12 TYR 13 HA -0.07 0.14 0.95 -0.75 4.56 4.83 2js0A12 TYR 13 HB2 -0.35 0.07 -0.13 -0.04 3.06 2.61 2js0A12 TYR 13 HB3 -0.15 -0.10 0.22 -0.04 2.98 2.91 2js0A12 TYR 13 HD2 -0.40 0.05 -0.04 -0.04 7.15 6.72 2js0A12 TYR 13 HE2 -0.03 -0.04 -0.03 -0.04 6.85 6.71 2js0A12 MET 14 H -0.33 0.19 0.10 -0.55 8.47 7.88 2js0A12 MET 14 HA -0.10 0.11 0.76 -0.75 4.52 4.53 2js0A12 MET 14 HB2 -0.16 -0.01 0.11 -0.04 2.15 2.05 2js0A12 MET 14 HB3 -0.09 0.07 -0.05 -0.04 2.03 1.92 2js0A12 MET 14 HG2 -0.04 0.04 -0.06 -0.04 2.63 2.53 2js0A12 MET 14 HG3 -0.06 -0.03 -0.08 -0.04 2.56 2.34 2js0A12 MET 14 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 2js0A12 ALA 15 H -0.04 0.17 0.12 -0.55 8.40 8.11 2js0A12 ALA 15 HA -0.05 0.05 0.64 -0.75 4.34 4.23 2js0A12 ALA 15 HB3 0.14 0.04 -0.34 -0.04 1.41 1.20 2js0A12 GLU 16 H 0.01 0.03 0.17 -0.55 8.60 8.26 2js0A12 GLU 16 HA 0.01 0.24 0.89 -0.75 4.29 4.68 2js0A12 GLU 16 HB2 0.00 -0.06 0.09 -0.04 2.09 2.08 2js0A12 GLU 16 HB3 0.00 0.01 0.02 -0.04 1.99 1.98 2js0A12 GLU 16 HG2 -0.03 0.05 -0.19 -0.04 2.34 2.13 2js0A12 GLU 16 HG3 -0.06 0.05 -0.15 -0.04 2.34 2.14 2js0A12 ARG 17 H 0.05 -0.08 0.15 -0.55 8.46 8.02 2js0A12 ARG 17 HA 0.03 0.16 0.47 -0.75 4.34 4.25 2js0A12 ARG 17 HB2 0.06 -0.01 0.05 -0.04 1.90 1.96 2js0A12 ARG 17 HB3 0.02 -0.06 0.12 -0.04 1.80 1.84 2js0A12 ARG 17 HG2 0.01 0.06 0.04 -0.04 1.67 1.73 2js0A12 ARG 17 HG3 0.03 -0.05 0.04 -0.04 1.67 1.64 2js0A12 ARG 17 HD2 0.06 -0.01 0.03 -0.04 3.22 3.25 2js0A12 ARG 17 HD3 -0.02 0.02 0.01 -0.04 3.22 3.18 2js0A12 GLU 18 H 0.03 0.13 0.19 -0.55 8.60 8.41 2js0A12 GLU 18 HA 0.06 0.19 0.42 -0.75 4.29 4.20 2js0A12 GLU 18 HB2 0.03 0.03 0.16 -0.04 2.09 2.27 2js0A12 GLU 18 HB3 0.04 -0.06 0.13 -0.04 1.99 2.06 2js0A12 GLU 18 HG2 0.06 0.03 -0.09 -0.04 2.34 2.29 2js0A12 GLU 18 HG3 0.04 0.04 0.09 -0.04 2.34 2.47 2js0A12 ASP 19 H 0.07 -0.01 -0.15 -0.55 8.40 7.76 2js0A12 ASP 19 HA 0.20 0.23 0.61 -0.75 4.63 4.91 2js0A12 ASP 19 HB2 0.32 -0.01 0.16 -0.04 2.71 3.14 2js0A12 ASP 19 HB3 0.13 0.02 0.05 -0.04 2.70 2.86 2js0A12 GLU 20 H 0.14 0.27 -0.71 -0.55 8.60 7.76 2js0A12 GLU 20 HA 0.36 0.30 0.88 -0.75 4.29 5.07 2js0A12 GLU 20 HB2 0.16 0.14 0.01 -0.04 2.09 2.36 2js0A12 GLU 20 HB3 0.30 0.02 -0.05 -0.04 1.99 2.22 2js0A12 GLU 20 HG2 0.40 0.14 0.01 -0.04 2.34 2.85 2js0A12 GLU 20 HG3 0.13 -0.12 -0.07 -0.04 2.34 2.24 2js0A12 LEU 21 H 0.42 0.48 0.11 -0.55 8.37 8.84 2js0A12 LEU 21 HA 0.20 0.18 0.75 -0.75 4.35 4.72 2js0A12 LEU 21 HB2 0.25 -0.13 -0.59 -0.04 1.64 1.13 2js0A12 LEU 21 HB3 0.40 -0.03 -0.40 -0.04 1.64 1.56 2js0A12 LEU 21 HG 0.22 0.25 -0.18 -0.04 1.64 1.88 2js0A12 LEU 21 HD13 0.12 -0.01 -0.46 -0.04 0.93 0.54 2js0A12 LEU 21 HD23 0.18 -0.04 -0.12 -0.04 0.89 0.87 2js0A12 SER 22 H 0.15 0.16 0.05 -0.55 8.46 8.28 2js0A12 SER 22 HA 0.16 0.13 0.47 -0.75 4.49 4.48 2js0A12 SER 22 HB2 0.01 0.08 0.06 -0.04 3.95 4.06 2js0A12 SER 22 HB3 0.06 -0.12 0.17 -0.04 3.93 4.00 2js0A12 LEU 23 H 0.06 0.62 0.41 -0.55 8.37 8.91 2js0A12 LEU 23 HA -0.47 0.16 0.88 -0.75 4.35 4.16 2js0A12 LEU 23 HB2 0.02 -0.02 0.12 -0.04 1.64 1.72 2js0A12 LEU 23 HB3 -0.14 0.00 -0.03 -0.04 1.64 1.44 2js0A12 LEU 23 HG -0.04 0.11 -0.15 -0.04 1.64 1.51 2js0A12 LEU 23 HD13 -0.20 -0.01 -0.12 -0.04 0.93 0.56 2js0A12 LEU 23 HD23 -0.40 0.05 -0.33 -0.04 0.89 0.16 2js0A12 ILE 24 H -0.38 0.21 0.05 -0.55 8.25 7.58 2js0A12 ILE 24 HA -0.04 0.09 0.92 -0.75 4.18 4.40 2js0A12 ILE 24 HB -0.06 -0.04 0.05 -0.04 1.89 1.80 2js0A12 ILE 24 HG12 -0.25 -0.05 -0.38 -0.04 1.49 0.78 2js0A12 ILE 24 HG13 0.09 0.02 -0.10 -0.04 1.21 1.18 2js0A12 ILE 24 HG23 0.03 0.04 -0.21 -0.04 0.93 0.75 2js0A12 ILE 24 HD13 -0.00 0.04 -0.07 -0.04 0.88 0.81 2js0A12 LYS 25 H 0.02 0.07 -0.14 -0.55 8.42 7.82 2js0A12 LYS 25 HA -0.03 0.14 0.04 -0.75 4.32 3.71 2js0A12 LYS 25 HB2 0.05 -0.18 -0.16 -0.04 1.87 1.53 2js0A12 LYS 25 HB3 0.02 -0.04 0.05 -0.04 1.79 1.79 2js0A12 LYS 25 HG2 -0.04 0.00 -0.26 -0.04 1.46 1.12 2js0A12 LYS 25 HG3 -0.12 0.36 -0.12 -0.04 1.46 1.54 2js0A12 LYS 25 HD2 -0.04 0.04 0.03 -0.04 1.69 1.68 2js0A12 LYS 25 HD3 0.06 -0.11 0.07 -0.04 1.68 1.66 2js0A12 LYS 25 HE2 0.03 -0.03 0.01 -0.04 2.99 2.97 2js0A12 LYS 25 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.89 2js0A12 GLY 26 H -0.03 0.45 0.22 -0.55 8.43 8.52 2js0A12 GLY 26 HA2 -0.04 0.00 0.38 -0.51 4.01 3.84 2js0A12 GLY 26 HA3 -0.01 0.16 0.89 -0.51 4.01 4.54 2js0A12 THR 27 H 0.01 0.49 0.05 -0.55 8.28 8.28 2js0A12 THR 27 HA 0.07 0.20 0.77 -0.75 4.39 4.67 2js0A12 THR 27 HB 0.31 -0.09 0.21 -0.04 4.32 4.70 2js0A12 THR 27 HG23 0.16 0.01 -0.11 -0.04 1.22 1.24 2js0A12 LYS 28 H 0.17 0.20 0.23 -0.55 8.42 8.47 2js0A12 LYS 28 HA 0.17 0.24 1.06 -0.75 4.32 5.03 2js0A12 LYS 28 HB2 0.31 0.03 -0.13 -0.04 1.87 2.04 2js0A12 LYS 28 HB3 0.14 -0.04 0.09 -0.04 1.79 1.94 2js0A12 LYS 28 HG2 0.08 0.14 -0.13 -0.04 1.46 1.51 2js0A12 LYS 28 HG3 0.19 -0.01 -0.19 -0.04 1.46 1.41 2js0A12 LYS 28 HD2 0.08 0.01 -0.04 -0.04 1.69 1.70 2js0A12 LYS 28 HD3 0.20 -0.01 -0.04 -0.04 1.68 1.79 2js0A12 LYS 28 HE2 0.08 -0.06 -0.03 -0.04 2.99 2.94 2js0A12 LYS 28 HE3 0.05 0.02 -0.19 -0.04 2.99 2.83 2js0A12 VAL 29 H 0.03 0.81 0.39 -0.55 8.24 8.92 2js0A12 VAL 29 HA 0.12 0.22 1.06 -0.75 4.13 4.78 2js0A12 VAL 29 HB -0.00 0.02 -0.16 -0.04 2.12 1.93 2js0A12 VAL 29 HG13 -0.08 0.01 -0.19 -0.04 0.97 0.67 2js0A12 VAL 29 HG23 -0.31 0.01 -0.25 -0.04 0.95 0.36 2js0A12 ILE 30 H 0.06 0.66 0.27 -0.55 8.25 8.69 2js0A12 ILE 30 HA 0.02 0.29 0.79 -0.75 4.18 4.52 2js0A12 ILE 30 HB 0.02 -0.08 0.23 -0.04 1.89 2.02 2js0A12 ILE 30 HG12 0.02 -0.03 -0.09 -0.04 1.49 1.35 2js0A12 ILE 30 HG13 0.00 -0.01 -0.02 -0.04 1.21 1.14 2js0A12 ILE 30 HG23 -0.01 0.04 -0.22 -0.04 0.93 0.69 2js0A12 ILE 30 HD13 0.01 0.05 -0.13 -0.04 0.88 0.76 2js0A12 VAL 31 H 0.02 1.00 0.13 -0.55 8.24 8.83 2js0A12 VAL 31 HA 0.10 0.05 0.73 -0.75 4.13 4.26 2js0A12 VAL 31 HB -0.15 0.02 0.07 -0.04 2.12 2.03 2js0A12 VAL 31 HG13 -0.34 -0.04 -0.24 -0.04 0.97 0.31 2js0A12 VAL 31 HG23 0.35 0.03 -0.18 -0.04 0.95 1.10 2js0A12 MET 32 H -0.06 0.50 0.45 -0.55 8.47 8.81 2js0A12 MET 32 HA -0.09 -0.00 0.97 -0.75 4.52 4.65 2js0A12 MET 32 HB2 -0.08 0.07 0.11 -0.04 2.15 2.20 2js0A12 MET 32 HB3 -0.07 -0.01 0.10 -0.04 2.03 2.01 2js0A12 MET 32 HG2 -0.05 -0.03 0.01 -0.04 2.63 2.52 2js0A12 MET 32 HG3 -0.04 -0.00 -0.29 -0.04 2.56 2.19 2js0A12 MET 32 HE3 -0.03 0.02 -0.04 -0.04 2.10 2.01 2js0A12 GLU 33 H -0.16 0.35 0.24 -0.55 8.60 8.49 2js0A12 GLU 33 HA -0.13 0.14 0.78 -0.75 4.29 4.33 2js0A12 GLU 33 HB2 -0.13 0.08 -0.17 -0.04 2.09 1.83 2js0A12 GLU 33 HB3 -0.24 -0.05 0.11 -0.04 1.99 1.77 2js0A12 GLU 33 HG2 0.02 -0.04 -0.22 -0.04 2.34 2.05 2js0A12 GLU 33 HG3 -0.02 0.05 0.05 -0.04 2.34 2.38 2js0A12 LYS 34 H -0.13 0.26 0.12 -0.55 8.42 8.12 2js0A12 LYS 34 HA -0.28 0.11 1.03 -0.75 4.32 4.42 2js0A12 LYS 34 HB2 -0.30 0.01 0.05 -0.04 1.87 1.58 2js0A12 LYS 34 HB3 -0.52 0.05 -0.11 -0.04 1.79 1.17 2js0A12 LYS 34 HG2 -1.96 0.04 -0.17 -0.04 1.46 -0.67 2js0A12 LYS 34 HG3 -0.65 -0.07 -0.39 -0.04 1.46 0.32 2js0A12 LYS 34 HD2 -0.52 0.01 -0.09 -0.04 1.69 1.05 2js0A12 LYS 34 HD3 -1.28 0.01 -0.10 -0.04 1.68 0.27 2js0A12 LYS 34 HE2 -1.59 -0.00 -0.12 -0.04 2.99 1.23 2js0A12 LYS 34 HE3 -0.61 0.01 -0.14 -0.04 2.99 2.22 2js0A12 CYS 35 H 0.56 0.42 0.19 -0.55 8.50 9.13 2js0A12 CYS 35 HA 0.20 0.14 0.93 -0.75 4.58 5.10 2js0A12 CYS 35 HB2 0.40 0.04 0.09 -0.04 2.97 3.45 2js0A12 CYS 35 HB3 0.32 -0.00 0.16 -0.04 2.97 3.41 2js0A12 SER 36 H 0.15 0.24 0.08 -0.55 8.46 8.39 2js0A12 SER 36 HA 0.26 0.10 0.10 -0.75 4.49 4.20 2js0A12 SER 36 HB2 0.10 0.04 0.12 -0.04 3.95 4.17 2js0A12 SER 36 HB3 0.12 0.04 0.06 -0.04 3.93 4.11 2js0A12 ASP 37 H 0.14 -0.04 -0.90 -0.55 8.40 7.05 2js0A12 ASP 37 HA 0.05 0.25 0.89 -0.75 4.63 5.06 2js0A12 ASP 37 HB2 0.04 0.02 0.13 -0.04 2.71 2.86 2js0A12 ASP 37 HB3 0.05 0.01 -0.14 -0.04 2.70 2.58 2js0A12 GLY 38 H 0.12 0.50 -0.08 -0.55 8.43 8.42 2js0A12 GLY 38 HA2 0.06 0.12 0.60 -0.51 4.01 4.27 2js0A12 GLY 38 HA3 0.20 -0.07 0.34 -0.51 4.01 3.97 2js0A12 TRP 39 H 0.46 0.09 0.15 -0.55 7.97 8.11 2js0A12 TRP 39 HA -0.09 0.03 0.54 -0.75 4.62 4.34 2js0A12 TRP 39 HB2 0.03 -0.03 0.03 -0.04 3.23 3.23 2js0A12 TRP 39 HB3 0.20 0.10 -0.01 -0.04 3.23 3.48 2js0A12 TRP 39 HD1 -0.08 -0.09 0.03 -0.04 7.22 7.04 2js0A12 TRP 39 HE1 -0.06 0.03 -0.03 -0.04 10.20 10.11 2js0A12 TRP 39 HE3 0.15 -0.01 -0.55 -0.04 7.59 7.13 2js0A12 TRP 39 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 2js0A12 TRP 39 HZ3 0.13 0.10 -0.09 -0.04 7.13 7.24 2js0A12 TRP 39 HH2 0.13 -0.00 -0.03 -0.04 7.19 7.25 2js0A12 TRP 40 H -0.02 0.65 0.37 -0.55 7.97 8.43 2js0A12 TRP 40 HA 0.00 0.05 1.09 -0.75 4.62 5.01 2js0A12 TRP 40 HB2 -0.97 0.04 0.06 -0.04 3.23 2.31 2js0A12 TRP 40 HB3 -0.42 0.05 -0.03 -0.04 3.23 2.79 2js0A12 TRP 40 HD1 0.04 -0.02 -0.08 -0.04 7.22 7.12 2js0A12 TRP 40 HE1 0.02 0.03 -0.25 -0.04 10.20 9.96 2js0A12 TRP 40 HE3 0.29 -0.00 -0.14 -0.04 7.59 7.69 2js0A12 TRP 40 HZ2 0.02 0.01 -0.09 -0.04 7.44 7.34 2js0A12 TRP 40 HZ3 0.10 -0.02 -0.16 -0.04 7.13 7.01 2js0A12 TRP 40 HH2 0.03 -0.02 -0.07 -0.04 7.19 7.09 2js0A12 ARG 41 H -0.10 0.63 0.28 -0.55 8.46 8.72 2js0A12 ARG 41 HA -0.34 0.38 1.14 -0.75 4.34 4.77 2js0A12 ARG 41 HB2 -1.92 -0.04 -0.06 -0.04 1.90 -0.17 2js0A12 ARG 41 HB3 -0.56 -0.06 0.18 -0.04 1.80 1.31 2js0A12 ARG 41 HG2 -0.39 -0.07 -0.13 -0.04 1.67 1.04 2js0A12 ARG 41 HG3 -0.53 0.16 -0.07 -0.04 1.67 1.19 2js0A12 ARG 41 HD2 -0.46 0.01 -0.10 -0.04 3.22 2.62 2js0A12 ARG 41 HD3 -1.60 -0.01 -0.13 -0.04 3.22 1.44 2js0A12 GLY 42 H 0.18 0.62 0.34 -0.55 8.43 9.03 2js0A12 GLY 42 HA2 0.09 0.10 1.07 -0.51 4.01 4.76 2js0A12 GLY 42 HA3 0.46 -0.01 0.13 -0.51 4.01 4.08 2js0A12 SER 43 H 0.08 0.69 0.34 -0.55 8.46 9.03 2js0A12 SER 43 HA 0.09 0.22 1.25 -0.75 4.49 5.30 2js0A12 SER 43 HB2 0.02 -0.07 -0.08 -0.04 3.95 3.77 2js0A12 SER 43 HB3 0.02 -0.01 0.11 -0.04 3.93 4.01 2js0A12 TYR 44 H 0.16 0.60 0.25 -0.55 8.29 8.75 2js0A12 TYR 44 HA -0.00 0.14 1.03 -0.75 4.56 4.97 2js0A12 TYR 44 HB2 -0.03 -0.02 -0.05 -0.04 3.06 2.93 2js0A12 TYR 44 HB3 0.02 0.02 0.15 -0.04 2.98 3.13 2js0A12 TYR 44 HD2 0.01 0.03 -0.02 -0.04 7.15 7.12 2js0A12 TYR 44 HE2 0.01 -0.04 -0.03 -0.04 6.85 6.75 2js0A12 ASN 45 H -0.26 0.23 0.11 -0.55 8.53 8.06 2js0A12 ASN 45 HA -0.25 0.06 0.41 -0.75 4.76 4.23 2js0A12 ASN 45 HB2 -0.79 0.00 -0.05 -0.04 2.88 2.00 2js0A12 ASN 45 HB3 -0.32 0.02 0.18 -0.04 2.79 2.63 2js0A12 ASN 45 HD21 -0.10 -0.00 0.03 -0.04 7.03 6.91 2js0A12 ASN 45 HD22 -0.07 0.01 -0.00 -0.04 7.74 7.63 2js0A12 GLY 46 H -0.09 0.28 0.44 -0.55 8.43 8.51 2js0A12 GLY 46 HA2 -0.03 0.21 0.86 -0.51 4.01 4.54 2js0A12 GLY 46 HA3 -0.03 -0.02 0.31 -0.51 4.01 3.77 2js0A12 GLN 47 H 0.02 0.43 0.11 -0.55 8.47 8.48 2js0A12 GLN 47 HA 0.03 0.18 0.91 -0.75 4.36 4.73 2js0A12 GLN 47 HB2 0.05 -0.01 -0.04 -0.04 2.15 2.12 2js0A12 GLN 47 HB3 0.10 -0.03 0.11 -0.04 2.02 2.16 2js0A12 GLN 47 HG2 0.08 0.26 0.07 -0.04 2.40 2.77 2js0A12 GLN 47 HG3 0.05 -0.04 0.19 -0.04 2.39 2.55 2js0A12 GLN 47 HE21 0.09 0.23 0.13 -0.04 6.97 7.38 2js0A12 GLN 47 HE22 0.09 -0.03 0.06 -0.04 7.69 7.77 2js0A12 VAL 48 H 0.03 0.20 0.20 -0.55 8.24 8.12 2js0A12 VAL 48 HA 0.06 0.19 1.03 -0.75 4.13 4.65 2js0A12 VAL 48 HB -0.00 -0.02 -0.09 -0.04 2.12 1.96 2js0A12 VAL 48 HG13 -0.04 0.00 -0.19 -0.04 0.97 0.71 2js0A12 VAL 48 HG23 -0.05 -0.03 -0.19 -0.04 0.95 0.64 2js0A12 GLY 49 H 0.00 0.54 0.24 -0.55 8.43 8.67 2js0A12 GLY 49 HA2 -0.15 -0.02 0.14 -0.51 4.01 3.47 2js0A12 GLY 49 HA3 0.09 0.24 0.47 -0.51 4.01 4.30 2js0A12 TRP 50 H 0.33 0.56 0.11 -0.55 7.97 8.43 2js0A12 TRP 50 HA 0.15 0.24 0.89 -0.75 4.62 5.15 2js0A12 TRP 50 HB2 0.01 0.10 0.19 -0.04 3.23 3.49 2js0A12 TRP 50 HB3 0.24 -0.08 -0.03 -0.04 3.23 3.32 2js0A12 TRP 50 HD1 -0.03 0.20 0.17 -0.04 7.22 7.51 2js0A12 TRP 50 HE1 -0.03 -0.00 -0.03 -0.04 10.20 10.10 2js0A12 TRP 50 HE3 0.15 -0.02 -0.44 -0.04 7.59 7.24 2js0A12 TRP 50 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.34 2js0A12 TRP 50 HZ3 0.09 0.02 -0.18 -0.04 7.13 7.02 2js0A12 TRP 50 HH2 0.02 -0.00 -0.09 -0.04 7.19 7.07 2js0A12 PHE 51 H 0.07 0.83 0.44 -0.55 8.34 9.13 2js0A12 PHE 51 HA 0.14 0.17 0.86 -0.75 4.62 5.04 2js0A12 PHE 51 HB2 -0.15 0.04 0.02 -0.04 3.15 3.02 2js0A12 PHE 51 HB3 0.10 0.06 -0.16 -0.04 3.06 3.02 2js0A12 PHE 51 HD2 0.04 0.14 -0.32 -0.04 7.28 7.10 2js0A12 PHE 51 HE2 0.19 -0.04 -0.28 -0.04 7.38 7.21 2js0A12 PHE 51 HZ 0.41 0.00 -0.24 -0.04 7.32 7.45 2js0A12 PRO 52 HA -1.01 0.03 0.53 -0.51 4.44 3.48 2js0A12 PRO 52 HB2 -0.11 -0.03 0.01 -0.04 2.28 2.11 2js0A12 PRO 52 HB3 -0.71 0.06 0.07 -0.04 2.02 1.40 2js0A12 PRO 52 HG2 -1.40 0.08 0.05 -0.04 2.03 0.72 2js0A12 PRO 52 HG3 -1.36 0.05 0.05 -0.04 2.03 0.72 2js0A12 PRO 52 HD2 -0.98 0.14 0.17 -0.04 3.68 2.97 2js0A12 PRO 52 HD3 -0.75 0.19 0.21 -0.04 3.65 3.26 2js0A12 SER 53 H -0.54 0.24 0.22 -0.55 8.46 7.84 2js0A12 SER 53 HA -0.55 0.09 0.28 -0.75 4.49 3.56 2js0A12 SER 53 HB2 -1.16 0.11 0.16 -0.04 3.95 3.02 2js0A12 SER 53 HB3 -0.60 0.02 0.08 -0.04 3.93 3.39 2js0A12 ASN 54 H -0.22 0.02 -0.36 -0.55 8.53 7.42 2js0A12 ASN 54 HA -0.15 0.17 0.41 -0.75 4.76 4.43 2js0A12 ASN 54 HB2 -0.17 -0.02 0.04 -0.04 2.88 2.69 2js0A12 ASN 54 HB3 -0.17 -0.00 -0.05 -0.04 2.79 2.53 2js0A12 ASN 54 HD21 -0.22 -0.02 -0.03 -0.04 7.03 6.72 2js0A12 ASN 54 HD22 -0.17 0.01 0.00 -0.04 7.74 7.54 2js0A12 TYR 55 H 0.10 0.33 -0.66 -0.55 8.29 7.50 2js0A12 TYR 55 HA 0.15 0.17 0.78 -0.75 4.56 4.90 2js0A12 TYR 55 HB2 -0.11 0.20 0.02 -0.04 3.06 3.13 2js0A12 TYR 55 HB3 -0.01 -0.03 0.13 -0.04 2.98 3.03 2js0A12 TYR 55 HD2 -0.02 -0.04 -0.19 -0.04 7.15 6.85 2js0A12 TYR 55 HE2 -0.01 0.02 -0.10 -0.04 6.85 6.72 2js0A12 VAL 56 H 0.01 0.34 -0.25 -0.55 8.24 7.80 2js0A12 VAL 56 HA 0.02 0.21 0.91 -0.75 4.13 4.51 2js0A12 VAL 56 HB 0.14 -0.06 -0.15 -0.04 2.12 2.02 2js0A12 VAL 56 HG13 -0.19 -0.02 -0.37 -0.04 0.97 0.35 2js0A12 VAL 56 HG23 0.34 -0.01 -0.16 -0.04 0.95 1.08 2js0A12 THR 57 H 0.06 0.37 0.07 -0.55 8.28 8.24 2js0A12 THR 57 HA 0.06 0.08 0.70 -0.75 4.39 4.48 2js0A12 THR 57 HB 0.10 0.12 0.02 -0.04 4.32 4.52 2js0A12 THR 57 HG23 0.08 -0.01 -0.27 -0.04 1.22 0.98 2js0A12 GLU 58 H 0.11 0.13 0.02 -0.55 8.60 8.31 2js0A12 GLU 58 HA 0.00 0.18 0.49 -0.75 4.29 4.20 2js0A12 GLU 58 HB2 0.07 -0.13 0.18 -0.04 2.09 2.17 2js0A12 GLU 58 HB3 0.02 0.10 0.07 -0.04 1.99 2.15 2js0A12 GLU 58 HG2 0.24 0.04 -0.04 -0.04 2.34 2.53 2js0A12 GLU 58 HG3 0.36 -0.04 0.02 -0.04 2.34 2.64 2js0A12 GLU 59 H 0.01 0.10 -0.01 -0.55 8.60 8.15 2js0A12 GLU 59 HA -0.06 0.25 0.82 -0.75 4.29 4.55 2js0A12 GLU 59 HB2 -0.00 -0.05 0.20 -0.04 2.09 2.19 2js0A12 GLU 59 HB3 0.00 0.02 0.12 -0.04 1.99 2.09 2js0A12 GLU 59 HG2 -0.08 0.15 -0.01 -0.04 2.34 2.36 2js0A12 GLU 59 HG3 -0.05 -0.07 -0.20 -0.04 2.34 1.98 2js0A12 GLY 60 H 0.06 0.26 -0.16 -0.55 8.43 8.05 2js0A12 GLY 60 HA2 0.04 0.22 0.72 -0.51 4.01 4.48 2js0A12 GLY 60 HA3 0.04 -0.03 0.25 -0.51 4.01 3.77 2js0A12 ASP 61 H 0.03 0.19 0.03 -0.55 8.40 8.11 2js0A12 ASP 61 HA 0.04 0.22 0.51 -0.75 4.63 4.64 2js0A12 ASP 61 HB2 0.01 0.02 0.03 -0.04 2.71 2.74 2js0A12 ASP 61 HB3 0.03 0.12 -0.24 -0.04 2.70 2.57