============================================================================= 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 -0.248 6.049 12.259 -99.200 -91.000 TYR 15 0.840 -6.401 5.672 2.024 -99.200 -91.000 TRP 32 1.040 3.264 -7.416 -3.427 -99.200 -91.000 TRP6 32 1.020 1.438 -8.317 -2.236 -99.200 -91.000 TRP 40 1.040 -1.517 11.185 -2.295 -99.200 -91.000 TRP6 40 1.020 -3.067 12.137 -3.798 -99.200 -91.000 TRP 41 1.040 5.479 6.290 -1.971 -99.200 -91.000 TRP6 41 1.020 6.101 6.044 0.286 -99.200 -91.000 PHE 52 1.000 -0.898 6.921 -8.136 -99.200 -91.000 TYR 57 0.840 -2.908 8.834 7.263 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2js2A9 GLY 1 HA2 0.00 -0.03 0.15 -0.51 4.01 3.62 2js2A9 GLY 1 HA3 0.00 -0.03 0.10 -0.51 4.01 3.58 2js2A9 SER 2 H 0.00 0.15 -0.03 -0.55 8.46 8.04 2js2A9 SER 2 HA 0.00 0.19 0.97 -0.75 4.49 4.89 2js2A9 SER 2 HB2 0.00 -0.01 0.19 -0.04 3.95 4.09 2js2A9 SER 2 HB3 0.00 0.01 0.13 -0.04 3.93 4.02 2js2A9 MET 3 H 0.00 0.25 -0.14 -0.55 8.47 8.03 2js2A9 MET 3 HA 0.01 0.18 0.58 -0.75 4.52 4.54 2js2A9 MET 3 HB2 0.01 -0.00 -0.03 -0.04 2.15 2.08 2js2A9 MET 3 HB3 0.01 0.01 0.15 -0.04 2.03 2.16 2js2A9 MET 3 HG2 0.01 0.09 0.02 -0.04 2.63 2.71 2js2A9 MET 3 HG3 0.00 -0.13 -0.52 -0.04 2.56 1.87 2js2A9 MET 3 HE3 0.00 -0.00 -0.06 -0.04 2.10 2.00 2js2A9 ALA 4 H 0.01 0.08 0.01 -0.55 8.40 7.96 2js2A9 ALA 4 HA 0.01 0.07 0.45 -0.75 4.34 4.12 2js2A9 ALA 4 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 2js2A9 GLU 5 H 0.01 0.10 0.20 -0.55 8.60 8.36 2js2A9 GLU 5 HA 0.05 0.15 0.80 -0.75 4.29 4.53 2js2A9 GLU 5 HB2 0.05 0.04 0.10 -0.04 2.09 2.24 2js2A9 GLU 5 HB3 0.04 0.02 0.08 -0.04 1.99 2.08 2js2A9 GLU 5 HG2 0.01 -0.04 0.14 -0.04 2.34 2.41 2js2A9 GLU 5 HG3 0.00 0.04 -0.01 -0.04 2.34 2.33 2js2A9 GLU 6 H 0.12 0.09 0.13 -0.55 8.60 8.38 2js2A9 GLU 6 HA 0.06 0.12 0.46 -0.75 4.29 4.17 2js2A9 GLU 6 HB2 0.30 -0.02 0.05 -0.04 2.09 2.38 2js2A9 GLU 6 HB3 0.23 0.04 0.00 -0.04 1.99 2.22 2js2A9 GLU 6 HG2 0.09 0.01 -0.00 -0.04 2.34 2.40 2js2A9 GLU 6 HG3 0.07 0.02 0.01 -0.04 2.34 2.40 2js2A9 VAL 7 H 0.05 0.13 0.13 -0.55 8.24 8.00 2js2A9 VAL 7 HA -0.04 0.09 0.50 -0.75 4.13 3.93 2js2A9 VAL 7 HB -0.07 0.02 0.03 -0.04 2.12 2.06 2js2A9 VAL 7 HG13 -0.03 0.01 0.05 -0.04 0.97 0.95 2js2A9 VAL 7 HG23 -0.01 -0.01 0.18 -0.04 0.95 1.08 2js2A9 VAL 8 H -0.13 0.25 0.30 -0.55 8.24 8.10 2js2A9 VAL 8 HA -0.39 0.12 1.06 -0.75 4.13 4.17 2js2A9 VAL 8 HB -0.28 -0.03 0.15 -0.04 2.12 1.92 2js2A9 VAL 8 HG13 -0.47 0.03 -0.07 -0.04 0.97 0.41 2js2A9 VAL 8 HG23 -0.90 0.01 -0.11 -0.04 0.95 -0.09 2js2A9 VAL 9 H -0.24 0.62 0.39 -0.55 8.24 8.45 2js2A9 VAL 9 HA -0.14 0.07 0.95 -0.75 4.13 4.25 2js2A9 VAL 9 HB -0.11 0.43 0.32 -0.04 2.12 2.71 2js2A9 VAL 9 HG13 -0.22 -0.04 -0.03 -0.04 0.97 0.64 2js2A9 VAL 9 HG23 -0.09 -0.02 -0.20 -0.04 0.95 0.60 2js2A9 VAL 10 H -0.06 0.40 0.22 -0.55 8.24 8.24 2js2A9 VAL 10 HA -0.07 0.24 1.01 -0.75 4.13 4.56 2js2A9 VAL 10 HB -0.08 0.02 -0.25 -0.04 2.12 1.76 2js2A9 VAL 10 HG13 -0.05 -0.03 -0.15 -0.04 0.97 0.71 2js2A9 VAL 10 HG23 -0.05 0.04 -0.27 -0.04 0.95 0.63 2js2A9 ALA 11 H -0.01 0.81 0.27 -0.55 8.40 8.92 2js2A9 ALA 11 HA 0.08 -0.13 0.74 -0.75 4.34 4.29 2js2A9 ALA 11 HB3 0.08 0.06 0.12 -0.04 1.41 1.64 2js2A9 LYS 12 H 0.07 0.28 0.22 -0.55 8.42 8.44 2js2A9 LYS 12 HA -0.21 0.08 0.45 -0.75 4.32 3.88 2js2A9 LYS 12 HB2 -0.04 -0.03 -0.30 -0.04 1.87 1.47 2js2A9 LYS 12 HB3 -0.05 0.04 -0.13 -0.04 1.79 1.60 2js2A9 LYS 12 HG2 -0.98 -0.03 -0.13 -0.04 1.46 0.28 2js2A9 LYS 12 HG3 -0.27 -0.03 -0.05 -0.04 1.46 1.07 2js2A9 LYS 12 HD2 -0.01 0.03 -0.15 -0.04 1.69 1.51 2js2A9 LYS 12 HD3 0.07 0.10 -0.05 -0.04 1.68 1.75 2js2A9 LYS 12 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 2js2A9 LYS 12 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.86 2js2A9 PHE 13 H 0.18 0.71 0.23 -0.55 8.34 8.90 2js2A9 PHE 13 HA 0.10 0.14 0.89 -0.75 4.62 4.99 2js2A9 PHE 13 HB2 0.30 0.00 0.02 -0.04 3.15 3.42 2js2A9 PHE 13 HB3 0.24 0.00 0.05 -0.04 3.06 3.31 2js2A9 PHE 13 HD2 -0.07 -0.00 0.03 -0.04 7.28 7.19 2js2A9 PHE 13 HE2 -0.04 0.00 -0.01 -0.04 7.38 7.29 2js2A9 PHE 13 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 2js2A9 ASP 14 H 0.32 0.16 0.12 -0.55 8.40 8.45 2js2A9 ASP 14 HA 0.14 -0.11 0.31 -0.75 4.63 4.22 2js2A9 ASP 14 HB2 0.12 0.05 0.17 -0.04 2.71 3.00 2js2A9 ASP 14 HB3 0.07 0.07 0.05 -0.04 2.70 2.85 2js2A9 TYR 15 H 0.15 0.20 -0.12 -0.55 8.29 7.98 2js2A9 TYR 15 HA -0.09 0.13 0.67 -0.75 4.56 4.51 2js2A9 TYR 15 HB2 -0.19 0.04 -0.05 -0.04 3.06 2.82 2js2A9 TYR 15 HB3 0.00 -0.02 0.05 -0.04 2.98 2.97 2js2A9 TYR 15 HD2 -0.13 -0.01 -0.01 -0.04 7.15 6.96 2js2A9 TYR 15 HE2 -0.13 0.07 0.01 -0.04 6.85 6.75 2js2A9 VAL 16 H -0.22 0.18 0.04 -0.55 8.24 7.69 2js2A9 VAL 16 HA -0.29 0.10 0.92 -0.75 4.13 4.11 2js2A9 VAL 16 HB -0.15 -0.02 0.08 -0.04 2.12 1.99 2js2A9 VAL 16 HG13 -0.12 0.04 -0.12 -0.04 0.97 0.73 2js2A9 VAL 16 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.80 2js2A9 ALA 17 H -0.35 0.09 0.14 -0.55 8.40 7.73 2js2A9 ALA 17 HA -0.43 0.06 0.56 -0.75 4.34 3.78 2js2A9 ALA 17 HB3 -0.15 0.08 -0.35 -0.04 1.41 0.96 2js2A9 GLN 18 H -0.10 0.08 0.13 -0.55 8.47 8.04 2js2A9 GLN 18 HA -0.07 0.13 0.34 -0.75 4.36 4.01 2js2A9 GLN 18 HB2 -0.04 -0.07 0.15 -0.04 2.15 2.15 2js2A9 GLN 18 HB3 -0.03 0.02 0.02 -0.04 2.02 1.98 2js2A9 GLN 18 HG2 -0.05 0.04 0.00 -0.04 2.40 2.35 2js2A9 GLN 18 HG3 -0.06 0.01 0.07 -0.04 2.39 2.38 2js2A9 GLN 18 HE21 -0.02 -0.00 0.01 -0.04 6.97 6.92 2js2A9 GLN 18 HE22 -0.03 0.02 0.01 -0.04 7.69 7.65 2js2A9 GLN 19 H -0.04 -0.01 -0.01 -0.55 8.47 7.87 2js2A9 GLN 19 HA -0.02 0.27 0.79 -0.75 4.36 4.65 2js2A9 GLN 19 HB2 -0.01 -0.04 0.05 -0.04 2.15 2.12 2js2A9 GLN 19 HB3 -0.00 -0.04 0.13 -0.04 2.02 2.07 2js2A9 GLN 19 HG2 -0.02 -0.06 -0.07 -0.04 2.40 2.21 2js2A9 GLN 19 HG3 -0.00 0.04 -0.00 -0.04 2.39 2.38 2js2A9 GLN 19 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 2js2A9 GLN 19 HE22 -0.01 0.05 -0.00 -0.04 7.69 7.68 2js2A9 GLU 20 H -0.01 0.17 0.16 -0.55 8.60 8.38 2js2A9 GLU 20 HA -0.01 0.19 0.51 -0.75 4.29 4.22 2js2A9 GLU 20 HB2 -0.00 0.01 0.01 -0.04 2.09 2.07 2js2A9 GLU 20 HB3 -0.01 0.05 0.14 -0.04 1.99 2.13 2js2A9 GLU 20 HG2 -0.01 0.05 0.06 -0.04 2.34 2.39 2js2A9 GLU 20 HG3 -0.01 0.02 0.06 -0.04 2.34 2.36 2js2A9 GLN 21 H 0.01 -0.05 -0.23 -0.55 8.47 7.64 2js2A9 GLN 21 HA 0.02 0.15 0.52 -0.75 4.36 4.30 2js2A9 GLN 21 HB2 0.04 0.04 0.11 -0.04 2.15 2.30 2js2A9 GLN 21 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 2js2A9 GLN 21 HG2 0.01 -0.14 -0.02 -0.04 2.40 2.21 2js2A9 GLN 21 HG3 0.03 0.04 -0.26 -0.04 2.39 2.16 2js2A9 GLN 21 HE21 0.02 0.03 -0.00 -0.04 6.97 6.97 2js2A9 GLN 21 HE22 0.01 -0.05 -0.01 -0.04 7.69 7.60 2js2A9 GLU 22 H 0.01 0.09 -0.56 -0.55 8.60 7.60 2js2A9 GLU 22 HA 0.07 0.11 0.87 -0.75 4.29 4.58 2js2A9 GLU 22 HB2 0.05 0.05 0.04 -0.04 2.09 2.18 2js2A9 GLU 22 HB3 0.04 0.01 0.05 -0.04 1.99 2.05 2js2A9 GLU 22 HG2 0.00 -0.16 -0.08 -0.04 2.34 2.07 2js2A9 GLU 22 HG3 -0.02 0.26 -0.09 -0.04 2.34 2.45 2js2A9 LEU 23 H 0.10 0.19 -0.03 -0.55 8.37 8.08 2js2A9 LEU 23 HA 0.03 0.18 0.48 -0.75 4.35 4.29 2js2A9 LEU 23 HB2 0.06 -0.08 -0.30 -0.04 1.64 1.28 2js2A9 LEU 23 HB3 0.13 -0.02 -0.26 -0.04 1.64 1.44 2js2A9 LEU 23 HG 0.08 0.16 -0.36 -0.04 1.64 1.47 2js2A9 LEU 23 HD13 0.10 0.01 -0.39 -0.04 0.93 0.61 2js2A9 LEU 23 HD23 0.05 -0.14 -0.20 -0.04 0.89 0.55 2js2A9 ASP 24 H 0.01 0.17 0.10 -0.55 8.40 8.13 2js2A9 ASP 24 HA -0.17 0.09 0.91 -0.75 4.63 4.70 2js2A9 ASP 24 HB2 -0.10 0.01 0.15 -0.04 2.71 2.73 2js2A9 ASP 24 HB3 -0.08 0.10 0.07 -0.04 2.70 2.75 2js2A9 ILE 25 H -0.06 0.72 0.40 -0.55 8.25 8.76 2js2A9 ILE 25 HA 0.06 0.16 0.79 -0.75 4.18 4.43 2js2A9 ILE 25 HB 0.11 -0.04 0.07 -0.04 1.89 1.99 2js2A9 ILE 25 HG12 0.34 -0.02 -0.07 -0.04 1.49 1.71 2js2A9 ILE 25 HG13 0.20 0.06 0.04 -0.04 1.21 1.46 2js2A9 ILE 25 HG23 0.15 0.01 -0.38 -0.04 0.93 0.66 2js2A9 ILE 25 HD13 0.21 -0.01 -0.14 -0.04 0.88 0.90 2js2A9 LYS 26 H 0.06 0.26 0.13 -0.55 8.42 8.31 2js2A9 LYS 26 HA 0.06 0.03 0.68 -0.75 4.32 4.34 2js2A9 LYS 26 HB2 0.02 0.02 -0.27 -0.04 1.87 1.61 2js2A9 LYS 26 HB3 0.03 0.05 -0.12 -0.04 1.79 1.70 2js2A9 LYS 26 HG2 0.02 0.04 -0.04 -0.04 1.46 1.45 2js2A9 LYS 26 HG3 0.04 -0.08 0.08 -0.04 1.46 1.46 2js2A9 LYS 26 HD2 0.03 -0.05 0.12 -0.04 1.69 1.74 2js2A9 LYS 26 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 2js2A9 LYS 26 HE2 0.03 -0.03 0.04 -0.04 2.99 2.98 2js2A9 LYS 26 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 2js2A9 LYS 27 H 0.08 0.09 0.02 -0.55 8.42 8.05 2js2A9 LYS 27 HA 0.06 0.08 -0.07 -0.75 4.32 3.64 2js2A9 LYS 27 HB2 0.16 -0.25 0.11 -0.04 1.87 1.84 2js2A9 LYS 27 HB3 0.07 0.00 0.10 -0.04 1.79 1.92 2js2A9 LYS 27 HG2 -0.00 0.02 -0.26 -0.04 1.46 1.18 2js2A9 LYS 27 HG3 -0.06 0.41 0.05 -0.04 1.46 1.82 2js2A9 LYS 27 HD2 0.24 -0.07 0.11 -0.04 1.69 1.92 2js2A9 LYS 27 HD3 0.09 -0.05 0.02 -0.04 1.68 1.71 2js2A9 LYS 27 HE2 -0.11 0.14 0.07 -0.04 2.99 3.05 2js2A9 LYS 27 HE3 0.09 -0.04 0.03 -0.04 2.99 3.03 2js2A9 ASN 28 H -0.02 0.51 0.06 -0.55 8.53 8.53 2js2A9 ASN 28 HA -0.04 0.10 0.33 -0.75 4.76 4.40 2js2A9 ASN 28 HB2 -0.02 -0.06 -0.27 -0.04 2.88 2.49 2js2A9 ASN 28 HB3 -0.01 0.10 0.10 -0.04 2.79 2.94 2js2A9 ASN 28 HD21 -0.02 0.00 0.14 -0.04 7.03 7.10 2js2A9 ASN 28 HD22 -0.03 -0.02 0.05 -0.04 7.74 7.69 2js2A9 GLU 29 H 0.01 0.32 -0.36 -0.55 8.60 8.02 2js2A9 GLU 29 HA -0.02 0.16 0.73 -0.75 4.29 4.40 2js2A9 GLU 29 HB2 0.02 0.01 -0.14 -0.04 2.09 1.94 2js2A9 GLU 29 HB3 0.03 -0.11 0.08 -0.04 1.99 1.95 2js2A9 GLU 29 HG2 0.03 -0.06 -0.04 -0.04 2.34 2.23 2js2A9 GLU 29 HG3 0.00 0.17 -0.11 -0.04 2.34 2.36 2js2A9 ARG 30 H -0.07 0.13 0.19 -0.55 8.46 8.17 2js2A9 ARG 30 HA -0.14 0.25 0.88 -0.75 4.34 4.57 2js2A9 ARG 30 HB2 -0.35 0.09 0.07 -0.04 1.90 1.67 2js2A9 ARG 30 HB3 -0.16 0.00 0.08 -0.04 1.80 1.68 2js2A9 ARG 30 HG2 -0.13 -0.11 0.24 -0.04 1.67 1.63 2js2A9 ARG 30 HG3 -0.39 -0.00 -0.02 -0.04 1.67 1.22 2js2A9 ARG 30 HD2 -0.18 0.02 0.02 -0.04 3.22 3.03 2js2A9 ARG 30 HD3 -0.11 0.03 0.05 -0.04 3.22 3.15 2js2A9 LEU 31 H -0.17 0.59 0.22 -0.55 8.37 8.46 2js2A9 LEU 31 HA 0.00 0.18 0.91 -0.75 4.35 4.69 2js2A9 LEU 31 HB2 0.02 -0.04 -0.18 -0.04 1.64 1.40 2js2A9 LEU 31 HB3 0.11 0.01 -0.09 -0.04 1.64 1.63 2js2A9 LEU 31 HG 0.11 -0.01 -0.23 -0.04 1.64 1.47 2js2A9 LEU 31 HD13 0.08 0.08 -0.20 -0.04 0.93 0.85 2js2A9 LEU 31 HD23 0.04 -0.02 -0.28 -0.04 0.89 0.59 2js2A9 TRP 32 H 0.42 0.70 0.30 -0.55 7.97 8.84 2js2A9 TRP 32 HA -0.04 0.19 1.06 -0.75 4.62 5.08 2js2A9 TRP 32 HB2 -0.02 0.07 0.25 -0.04 3.23 3.48 2js2A9 TRP 32 HB3 -0.03 0.03 -0.03 -0.04 3.23 3.16 2js2A9 TRP 32 HD1 -0.03 0.00 -0.14 -0.04 7.22 7.02 2js2A9 TRP 32 HE1 -0.02 -0.03 -0.08 -0.04 10.20 10.03 2js2A9 TRP 32 HE3 -0.01 0.35 0.03 -0.04 7.59 7.92 2js2A9 TRP 32 HZ2 -0.01 -0.00 -0.05 -0.04 7.44 7.33 2js2A9 TRP 32 HZ3 -0.01 -0.15 -0.16 -0.04 7.13 6.78 2js2A9 TRP 32 HH2 -0.01 -0.01 -0.04 -0.04 7.19 7.09 2js2A9 LEU 33 H 0.01 0.43 0.22 -0.55 8.37 8.49 2js2A9 LEU 33 HA -0.00 0.10 0.80 -0.75 4.35 4.49 2js2A9 LEU 33 HB2 -0.17 -0.05 -0.07 -0.04 1.64 1.31 2js2A9 LEU 33 HB3 -0.15 0.07 0.07 -0.04 1.64 1.59 2js2A9 LEU 33 HG -0.24 -0.01 -0.43 -0.04 1.64 0.91 2js2A9 LEU 33 HD13 -0.22 0.06 -0.09 -0.04 0.93 0.64 2js2A9 LEU 33 HD23 -0.73 -0.00 -0.15 -0.04 0.89 -0.03 2js2A9 LEU 34 H -0.00 0.53 0.39 -0.55 8.37 8.75 2js2A9 LEU 34 HA 0.01 0.18 0.86 -0.75 4.35 4.64 2js2A9 LEU 34 HB2 -0.01 0.06 0.10 -0.04 1.64 1.74 2js2A9 LEU 34 HB3 0.00 -0.03 0.04 -0.04 1.64 1.61 2js2A9 LEU 34 HG -0.01 -0.01 -0.07 -0.04 1.64 1.51 2js2A9 LEU 34 HD13 0.04 0.01 -0.25 -0.04 0.93 0.69 2js2A9 LEU 34 HD23 0.03 0.00 -0.12 -0.04 0.89 0.76 2js2A9 ASP 35 H -0.01 0.27 0.24 -0.55 8.40 8.36 2js2A9 ASP 35 HA 0.04 0.21 0.98 -0.75 4.63 5.10 2js2A9 ASP 35 HB2 0.09 -0.09 0.21 -0.04 2.71 2.88 2js2A9 ASP 35 HB3 0.17 -0.04 0.02 -0.04 2.70 2.81 2js2A9 ASP 36 H 0.04 0.27 -0.04 -0.55 8.40 8.12 2js2A9 ASP 36 HA 0.38 0.13 0.63 -0.75 4.63 5.01 2js2A9 ASP 36 HB2 -0.49 0.03 -0.07 -0.04 2.71 2.14 2js2A9 ASP 36 HB3 -0.08 0.02 0.08 -0.04 2.70 2.69 2js2A9 SER 37 H 0.28 0.12 -0.04 -0.55 8.46 8.27 2js2A9 SER 37 HA 0.11 0.25 0.98 -0.75 4.49 5.08 2js2A9 SER 37 HB2 0.08 0.02 0.00 -0.04 3.95 4.01 2js2A9 SER 37 HB3 0.10 0.02 0.01 -0.04 3.93 4.01 2js2A9 LYS 38 H 0.18 0.18 0.15 -0.55 8.42 8.37 2js2A9 LYS 38 HA 0.02 0.12 0.44 -0.75 4.32 4.14 2js2A9 LYS 38 HB2 -0.06 -0.07 0.11 -0.04 1.87 1.81 2js2A9 LYS 38 HB3 0.01 0.22 -0.16 -0.04 1.79 1.82 2js2A9 LYS 38 HG2 0.04 -0.10 -0.17 -0.04 1.46 1.19 2js2A9 LYS 38 HG3 -0.06 -0.01 -0.26 -0.04 1.46 1.10 2js2A9 LYS 38 HD2 -0.00 0.04 -0.11 -0.04 1.69 1.58 2js2A9 LYS 38 HD3 -0.02 -0.01 -0.08 -0.04 1.68 1.53 2js2A9 LYS 38 HE2 -0.09 -0.03 -0.04 -0.04 2.99 2.79 2js2A9 LYS 38 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.91 2js2A9 SER 39 H -0.15 0.12 0.11 -0.55 8.46 8.00 2js2A9 SER 39 HA -0.39 0.02 0.35 -0.75 4.49 3.71 2js2A9 SER 39 HB2 -0.84 -0.04 0.18 -0.04 3.95 3.21 2js2A9 SER 39 HB3 -0.39 0.02 0.03 -0.04 3.93 3.54 2js2A9 TRP 40 H -0.25 0.07 0.22 -0.55 7.97 7.45 2js2A9 TRP 40 HA -0.17 0.01 0.78 -0.75 4.62 4.48 2js2A9 TRP 40 HB2 0.12 -0.02 -0.01 -0.04 3.23 3.28 2js2A9 TRP 40 HB3 0.13 0.15 -0.10 -0.04 3.23 3.38 2js2A9 TRP 40 HD1 -0.12 -0.20 0.02 -0.04 7.22 6.88 2js2A9 TRP 40 HE1 -0.08 0.01 -0.03 -0.04 10.20 10.06 2js2A9 TRP 40 HE3 -0.21 0.01 -0.03 -0.04 7.59 7.32 2js2A9 TRP 40 HZ2 -0.05 0.01 -0.02 -0.04 7.44 7.34 2js2A9 TRP 40 HZ3 -0.12 0.02 -0.01 -0.04 7.13 6.97 2js2A9 TRP 40 HH2 -0.05 0.02 -0.01 -0.04 7.19 7.10 2js2A9 TRP 41 H 0.37 0.50 0.29 -0.55 7.97 8.59 2js2A9 TRP 41 HA 0.21 0.21 0.86 -0.75 4.62 5.15 2js2A9 TRP 41 HB2 0.14 -0.04 0.06 -0.04 3.23 3.35 2js2A9 TRP 41 HB3 0.09 0.03 -0.08 -0.04 3.23 3.23 2js2A9 TRP 41 HD1 0.12 0.06 0.02 -0.04 7.22 7.38 2js2A9 TRP 41 HE1 0.06 -0.05 -0.10 -0.04 10.20 10.06 2js2A9 TRP 41 HE3 0.08 -0.07 -0.21 -0.04 7.59 7.35 2js2A9 TRP 41 HZ2 0.04 0.00 -0.05 -0.04 7.44 7.39 2js2A9 TRP 41 HZ3 0.04 0.14 -0.26 -0.04 7.13 7.01 2js2A9 TRP 41 HH2 0.03 -0.02 0.02 -0.04 7.19 7.18 2js2A9 ARG 42 H 0.25 0.26 0.27 -0.55 8.46 8.69 2js2A9 ARG 42 HA -0.37 0.35 0.97 -0.75 4.34 4.53 2js2A9 ARG 42 HB2 -0.94 -0.00 0.07 -0.04 1.90 1.00 2js2A9 ARG 42 HB3 -0.12 -0.11 0.26 -0.04 1.80 1.79 2js2A9 ARG 42 HG2 -0.18 -0.01 -0.21 -0.04 1.67 1.23 2js2A9 ARG 42 HG3 -0.53 0.05 -0.04 -0.04 1.67 1.10 2js2A9 ARG 42 HD2 -0.21 -0.01 -0.04 -0.04 3.22 2.92 2js2A9 ARG 42 HD3 -0.08 -0.04 -0.04 -0.04 3.22 3.02 2js2A9 VAL 43 H -0.02 0.56 0.41 -0.55 8.24 8.64 2js2A9 VAL 43 HA 0.06 0.26 1.14 -0.75 4.13 4.83 2js2A9 VAL 43 HB 0.12 -0.02 -0.09 -0.04 2.12 2.09 2js2A9 VAL 43 HG13 0.10 -0.03 -0.37 -0.04 0.97 0.63 2js2A9 VAL 43 HG23 0.13 0.00 -0.16 -0.04 0.95 0.88 2js2A9 ARG 44 H 0.18 0.65 0.37 -0.55 8.46 9.11 2js2A9 ARG 44 HA 0.06 0.24 1.05 -0.75 4.34 4.93 2js2A9 ARG 44 HB2 -0.01 -0.03 -0.03 -0.04 1.90 1.79 2js2A9 ARG 44 HB3 0.04 -0.07 0.13 -0.04 1.80 1.85 2js2A9 ARG 44 HG2 -0.10 0.11 -0.14 -0.04 1.67 1.50 2js2A9 ARG 44 HG3 -0.04 0.30 -0.14 -0.04 1.67 1.75 2js2A9 ARG 44 HD2 -0.27 -0.08 -0.05 -0.04 3.22 2.77 2js2A9 ARG 44 HD3 -0.19 0.01 -0.04 -0.04 3.22 2.97 2js2A9 ASN 45 H 0.09 0.40 0.16 -0.55 8.53 8.63 2js2A9 ASN 45 HA 0.34 0.19 0.88 -0.75 4.76 5.41 2js2A9 ASN 45 HB2 0.11 0.12 0.06 -0.04 2.88 3.13 2js2A9 ASN 45 HB3 0.08 -0.07 0.10 -0.04 2.79 2.87 2js2A9 ASN 45 HD21 0.05 0.00 0.06 -0.04 7.03 7.10 2js2A9 ASN 45 HD22 0.05 -0.00 0.01 -0.04 7.74 7.76 2js2A9 SER 46 H 0.27 0.24 0.20 -0.55 8.46 8.63 2js2A9 SER 46 HA 0.12 0.14 0.39 -0.75 4.49 4.39 2js2A9 SER 46 HB2 0.14 -0.00 0.09 -0.04 3.95 4.14 2js2A9 SER 46 HB3 0.15 0.04 0.15 -0.04 3.93 4.23 2js2A9 MET 47 H 0.07 -0.01 -0.62 -0.55 8.47 7.37 2js2A9 MET 47 HA 0.01 0.18 0.59 -0.75 4.52 4.55 2js2A9 MET 47 HB2 0.02 -0.00 0.06 -0.04 2.15 2.19 2js2A9 MET 47 HB3 0.02 -0.03 0.04 -0.04 2.03 2.02 2js2A9 MET 47 HG2 0.00 0.01 0.06 -0.04 2.63 2.66 2js2A9 MET 47 HG3 -0.00 -0.00 0.18 -0.04 2.56 2.69 2js2A9 MET 47 HE3 -0.01 0.00 0.04 -0.04 2.10 2.09 2js2A9 ASN 48 H -0.03 0.36 -0.46 -0.55 8.53 7.85 2js2A9 ASN 48 HA -0.11 0.04 0.29 -0.75 4.76 4.23 2js2A9 ASN 48 HB2 -0.04 0.21 0.09 -0.04 2.88 3.11 2js2A9 ASN 48 HB3 -0.06 -0.05 0.08 -0.04 2.79 2.71 2js2A9 ASN 48 HD21 -0.03 0.10 -0.49 -0.04 7.03 6.58 2js2A9 ASN 48 HD22 -0.04 0.00 -0.09 -0.04 7.74 7.58 2js2A9 LYS 49 H -0.01 -0.00 -1.09 -0.55 8.42 6.76 2js2A9 LYS 49 HA -0.01 0.10 0.57 -0.75 4.32 4.23 2js2A9 LYS 49 HB2 0.01 -0.18 0.02 -0.04 1.87 1.67 2js2A9 LYS 49 HB3 0.00 0.27 0.11 -0.04 1.79 2.14 2js2A9 LYS 49 HG2 -0.01 0.13 0.05 -0.04 1.46 1.59 2js2A9 LYS 49 HG3 -0.01 -0.05 0.09 -0.04 1.46 1.45 2js2A9 LYS 49 HD2 -0.00 0.16 0.10 -0.04 1.69 1.91 2js2A9 LYS 49 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 2js2A9 LYS 49 HE2 -0.01 0.05 0.03 -0.04 2.99 3.02 2js2A9 LYS 49 HE3 -0.01 -0.07 0.05 -0.04 2.99 2.92 2js2A9 THR 50 H -0.00 0.30 0.20 -0.55 8.28 8.23 2js2A9 THR 50 HA 0.00 0.19 0.91 -0.75 4.39 4.73 2js2A9 THR 50 HB -0.02 -0.03 -0.03 -0.04 4.32 4.20 2js2A9 THR 50 HG23 -0.05 -0.00 -0.12 -0.04 1.22 1.00 2js2A9 GLY 51 H -0.04 0.58 0.29 -0.55 8.43 8.70 2js2A9 GLY 51 HA2 -0.01 0.11 0.42 -0.51 4.01 4.01 2js2A9 GLY 51 HA3 0.05 -0.02 0.37 -0.51 4.01 3.90 2js2A9 PHE 52 H 0.24 0.17 0.23 -0.55 8.34 8.42 2js2A9 PHE 52 HA 0.17 0.34 0.93 -0.75 4.62 5.31 2js2A9 PHE 52 HB2 0.10 -0.03 0.10 -0.04 3.15 3.28 2js2A9 PHE 52 HB3 0.30 -0.03 -0.13 -0.04 3.06 3.17 2js2A9 PHE 52 HD2 0.22 0.03 -0.25 -0.04 7.28 7.24 2js2A9 PHE 52 HE2 0.14 0.03 -0.04 -0.04 7.38 7.47 2js2A9 PHE 52 HZ 0.11 0.01 -0.04 -0.04 7.32 7.36 2js2A9 VAL 53 H 0.27 0.76 0.33 -0.55 8.24 9.05 2js2A9 VAL 53 HA -0.12 0.23 0.93 -0.75 4.13 4.41 2js2A9 VAL 53 HB 0.10 0.04 -0.03 -0.04 2.12 2.18 2js2A9 VAL 53 HG13 0.23 0.02 -0.25 -0.04 0.97 0.93 2js2A9 VAL 53 HG23 0.26 0.04 -0.10 -0.04 0.95 1.11 2js2A9 PRO 54 HA 0.16 0.04 0.50 -0.51 4.44 4.64 2js2A9 PRO 54 HB2 0.19 -0.09 0.05 -0.04 2.28 2.38 2js2A9 PRO 54 HB3 -0.18 0.10 0.11 -0.04 2.02 2.01 2js2A9 PRO 54 HG2 -0.28 -0.01 0.10 -0.04 2.03 1.80 2js2A9 PRO 54 HG3 -0.98 0.11 0.06 -0.04 2.03 1.18 2js2A9 PRO 54 HD2 -0.70 0.16 0.21 -0.04 3.68 3.30 2js2A9 PRO 54 HD3 -1.00 0.18 0.15 -0.04 3.65 2.94 2js2A9 SER 55 H 0.07 0.22 0.28 -0.55 8.46 8.48 2js2A9 SER 55 HA -0.39 0.10 0.35 -0.75 4.49 3.80 2js2A9 SER 55 HB2 -1.17 0.04 0.08 -0.04 3.95 2.86 2js2A9 SER 55 HB3 -1.60 0.02 0.14 -0.04 3.93 2.45 2js2A9 ASN 56 H 0.02 -0.04 -0.45 -0.55 8.53 7.51 2js2A9 ASN 56 HA -0.05 0.26 0.81 -0.75 4.76 5.02 2js2A9 ASN 56 HB2 -0.10 0.04 0.09 -0.04 2.88 2.88 2js2A9 ASN 56 HB3 -0.05 0.00 0.02 -0.04 2.79 2.73 2js2A9 ASN 56 HD21 -0.06 0.03 -0.04 -0.04 7.03 6.92 2js2A9 ASN 56 HD22 0.20 -0.00 -0.06 -0.04 7.74 7.84 2js2A9 TYR 57 H 0.18 0.32 -0.21 -0.55 8.29 8.03 2js2A9 TYR 57 HA 0.23 0.19 0.88 -0.75 4.56 5.10 2js2A9 TYR 57 HB2 -0.02 0.03 0.05 -0.04 3.06 3.08 2js2A9 TYR 57 HB3 0.14 0.05 -0.03 -0.04 2.98 3.10 2js2A9 TYR 57 HD2 0.10 -0.10 -0.16 -0.04 7.15 6.95 2js2A9 TYR 57 HE2 -0.04 -0.01 -0.05 -0.04 6.85 6.71 2js2A9 VAL 58 H 0.19 0.20 -0.02 -0.55 8.24 8.06 2js2A9 VAL 58 HA 0.17 -0.15 1.03 -0.75 4.13 4.43 2js2A9 VAL 58 HB 0.26 0.04 -0.05 -0.04 2.12 2.33 2js2A9 VAL 58 HG13 0.21 -0.01 -0.20 -0.04 0.97 0.93 2js2A9 VAL 58 HG23 0.55 0.07 -0.22 -0.04 0.95 1.31 2js2A9 GLU 59 H 0.14 0.45 0.27 -0.55 8.60 8.91 2js2A9 GLU 59 HA 0.34 0.20 0.93 -0.75 4.29 5.01 2js2A9 GLU 59 HB2 0.03 0.15 -0.07 -0.04 2.09 2.16 2js2A9 GLU 59 HB3 0.05 0.03 -0.09 -0.04 1.99 1.94 2js2A9 GLU 59 HG2 0.06 -0.17 -0.60 -0.04 2.34 1.58 2js2A9 GLU 59 HG3 -0.02 0.01 -0.19 -0.04 2.34 2.10 2js2A9 ARG 60 H 0.10 0.20 0.12 -0.55 8.46 8.32 2js2A9 ARG 60 HA -0.18 0.08 0.92 -0.75 4.34 4.41 2js2A9 ARG 60 HB2 -0.08 -0.01 0.11 -0.04 1.90 1.88 2js2A9 ARG 60 HB3 -0.19 0.09 -0.01 -0.04 1.80 1.65 2js2A9 ARG 60 HG2 -0.76 0.02 -0.07 -0.04 1.67 0.82 2js2A9 ARG 60 HG3 -0.76 -0.05 -0.09 -0.04 1.67 0.73 2js2A9 ARG 60 HD2 -0.49 -0.00 -0.04 -0.04 3.22 2.64 2js2A9 ARG 60 HD3 -0.04 -0.00 -0.01 -0.04 3.22 3.13 2js2A9 LYS 61 H -0.10 0.11 0.13 -0.55 8.42 8.01 2js2A9 LYS 61 HA -0.04 0.07 0.54 -0.75 4.32 4.13 2js2A9 LYS 61 HB2 -0.06 0.02 0.03 -0.04 1.87 1.82 2js2A9 LYS 61 HB3 -0.07 -0.05 0.06 -0.04 1.79 1.68 2js2A9 LYS 61 HG2 -0.09 0.09 0.01 -0.04 1.46 1.43 2js2A9 LYS 61 HG3 -0.09 -0.04 0.04 -0.04 1.46 1.33 2js2A9 LYS 61 HD2 -0.05 -0.01 -1.18 -0.04 1.69 0.40 2js2A9 LYS 61 HD3 -0.05 -0.01 -0.17 -0.04 1.68 1.41 2js2A9 LYS 61 HE2 -0.07 0.02 -0.05 -0.04 2.99 2.85 2js2A9 LYS 61 HE3 -0.06 -0.07 -0.15 -0.04 2.99 2.67 2js2A9 ASN 62 H -0.03 0.10 0.13 -0.55 8.53 8.18 2js2A9 ASN 62 HA -0.03 0.04 0.42 -0.75 4.76 4.44 2js2A9 ASN 62 HB2 -0.02 0.01 0.15 -0.04 2.88 2.98 2js2A9 ASN 62 HB3 -0.02 -0.01 0.15 -0.04 2.79 2.86 2js2A9 ASN 62 HD21 -0.01 -0.02 -0.00 -0.04 7.03 6.96 2js2A9 ASN 62 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 2js2A9 SER 63 H -0.04 0.14 0.13 -0.55 8.46 8.14 2js2A9 SER 63 HA -0.04 0.14 0.14 -0.75 4.49 3.97 2js2A9 SER 63 HB2 -0.03 0.01 0.07 -0.04 3.95 3.95 2js2A9 SER 63 HB3 -0.05 0.06 0.06 -0.04 3.93 3.96