============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 5 0.900 32.611 -17.077 -0.181 -99.200 -91.000 HIS 6 0.900 27.516 -20.594 -5.225 -99.200 -91.000 HIS 7 0.900 29.350 -18.385 3.047 -99.200 -91.000 HIS 8 0.900 23.886 -15.370 -0.253 -99.200 -91.000 HIS 9 0.900 23.884 -13.960 8.003 -99.200 -91.000 HIS 10 0.900 15.959 -16.187 4.968 -99.200 -91.000 TYR 18 0.840 1.173 -7.311 11.952 -99.200 -91.000 PHE 19 1.000 0.394 -2.417 12.698 -99.200 -91.000 HIS 53 0.900 -8.427 5.711 -23.978 -99.200 -91.000 TRP 65 1.040 -1.291 11.412 -22.978 -99.200 -91.000 TRP6 65 1.020 0.693 12.385 -22.148 -99.200 -91.000 HIS 74 0.900 -6.124 12.411 -6.878 -99.200 -91.000 HIS 94 0.900 -3.068 14.878 8.717 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2js3A12 MET 1 HA -0.00 -0.09 0.20 -0.75 4.52 3.87 2js3A12 MET 1 HB2 0.01 0.02 0.07 -0.04 2.15 2.20 2js3A12 MET 1 HB3 0.01 -0.10 -0.04 -0.04 2.03 1.86 2js3A12 MET 1 HG2 0.01 0.00 0.02 -0.04 2.63 2.62 2js3A12 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.55 2js3A12 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.08 2js3A12 GLY 2 H -0.01 0.11 -0.04 -0.55 8.43 7.95 2js3A12 GLY 2 HA2 -0.00 0.16 0.64 -0.51 4.01 4.31 2js3A12 GLY 2 HA3 -0.02 0.06 0.31 -0.51 4.01 3.84 2js3A12 SER 3 H 0.01 0.10 -0.01 -0.55 8.46 8.01 2js3A12 SER 3 HA -0.02 0.21 0.73 -0.75 4.49 4.66 2js3A12 SER 3 HB2 0.02 -0.03 0.09 -0.04 3.95 3.99 2js3A12 SER 3 HB3 0.01 0.03 0.02 -0.04 3.93 3.95 2js3A12 SER 4 H 0.03 0.01 0.01 -0.55 8.46 7.96 2js3A12 SER 4 HA 0.02 0.04 0.36 -0.75 4.49 4.15 2js3A12 SER 4 HB2 0.07 0.02 0.16 -0.04 3.95 4.17 2js3A12 SER 4 HB3 0.15 0.02 0.04 -0.04 3.93 4.10 2js3A12 HIS 5 H -0.31 0.25 0.14 -0.55 8.41 7.94 2js3A12 HIS 5 HA -0.04 0.10 0.65 -0.75 4.63 4.59 2js3A12 HIS 5 HB2 -0.09 0.07 -0.32 -0.04 3.26 2.89 2js3A12 HIS 5 HB3 -0.18 0.01 0.17 -0.04 3.20 3.15 2js3A12 HIS 5 HD2 0.04 0.04 0.00 -0.04 6.97 7.01 2js3A12 HIS 5 HE1 -0.06 -0.02 -0.02 -0.04 7.75 7.61 2js3A12 HIS 6 H 0.01 0.21 -0.05 -0.55 8.41 8.04 2js3A12 HIS 6 HA -0.14 0.20 0.95 -0.75 4.63 4.89 2js3A12 HIS 6 HB2 0.00 -0.00 0.14 -0.04 3.26 3.36 2js3A12 HIS 6 HB3 0.02 0.02 0.00 -0.04 3.20 3.19 2js3A12 HIS 6 HD2 0.02 -0.01 -0.07 -0.04 6.97 6.87 2js3A12 HIS 6 HE1 0.03 0.02 -0.04 -0.04 7.75 7.72 2js3A12 HIS 7 H -0.49 0.34 0.08 -0.55 8.41 7.80 2js3A12 HIS 7 HA -0.02 0.03 0.21 -0.75 4.63 4.09 2js3A12 HIS 7 HB2 -0.06 -0.04 0.04 -0.04 3.26 3.16 2js3A12 HIS 7 HB3 -0.10 0.21 0.15 -0.04 3.20 3.43 2js3A12 HIS 7 HD2 -0.08 -0.07 -0.20 -0.04 6.97 6.57 2js3A12 HIS 7 HE1 -0.36 0.03 -0.07 -0.04 7.75 7.29 2js3A12 HIS 8 H 0.17 0.21 -0.00 -0.55 8.41 8.25 2js3A12 HIS 8 HA 0.12 0.15 0.75 -0.75 4.63 4.90 2js3A12 HIS 8 HB2 0.04 -0.02 0.08 -0.04 3.26 3.32 2js3A12 HIS 8 HB3 0.01 0.05 -0.04 -0.04 3.20 3.18 2js3A12 HIS 8 HD2 0.03 -0.05 -0.17 -0.04 6.97 6.73 2js3A12 HIS 8 HE1 -0.02 0.01 0.02 -0.04 7.75 7.70 2js3A12 HIS 9 H 0.41 0.18 0.01 -0.55 8.41 8.47 2js3A12 HIS 9 HA 0.09 0.04 0.45 -0.75 4.63 4.46 2js3A12 HIS 9 HB2 0.05 0.02 0.04 -0.04 3.26 3.33 2js3A12 HIS 9 HB3 0.06 0.01 0.09 -0.04 3.20 3.32 2js3A12 HIS 9 HD2 0.09 -0.01 0.09 -0.04 6.97 7.10 2js3A12 HIS 9 HE1 0.04 0.00 0.03 -0.04 7.75 7.78 2js3A12 HIS 10 H 0.13 0.25 0.21 -0.55 8.41 8.45 2js3A12 HIS 10 HA -0.09 0.19 0.89 -0.75 4.63 4.86 2js3A12 HIS 10 HB2 -0.04 0.02 -0.11 -0.04 3.26 3.09 2js3A12 HIS 10 HB3 -0.00 0.02 0.18 -0.04 3.20 3.35 2js3A12 HIS 10 HD2 -0.06 0.04 -0.06 -0.04 6.97 6.85 2js3A12 HIS 10 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.64 2js3A12 SER 11 H -0.06 0.22 -0.07 -0.55 8.46 8.01 2js3A12 SER 11 HA -0.20 0.17 0.93 -0.75 4.49 4.65 2js3A12 SER 11 HB2 -0.02 -0.00 0.02 -0.04 3.95 3.92 2js3A12 SER 11 HB3 -0.05 0.06 0.04 -0.04 3.93 3.94 2js3A12 SER 12 H -0.17 0.12 0.09 -0.55 8.46 7.96 2js3A12 SER 12 HA -0.11 0.02 0.39 -0.75 4.49 4.04 2js3A12 SER 12 HB2 -0.11 0.00 0.11 -0.04 3.95 3.91 2js3A12 SER 12 HB3 -0.06 0.01 0.05 -0.04 3.93 3.89 2js3A12 GLY 13 H -0.02 0.08 0.19 -0.55 8.43 8.14 2js3A12 GLY 13 HA2 -0.01 0.20 0.66 -0.51 4.01 4.35 2js3A12 GLY 13 HA3 0.00 0.00 0.28 -0.51 4.01 3.78 2js3A12 ARG 14 H 0.00 0.21 0.02 -0.55 8.46 8.14 2js3A12 ARG 14 HA 0.01 0.08 0.66 -0.75 4.34 4.33 2js3A12 ARG 14 HB2 -0.00 0.07 -0.16 -0.04 1.90 1.76 2js3A12 ARG 14 HB3 0.00 0.00 0.13 -0.04 1.80 1.90 2js3A12 ARG 14 HG2 0.01 0.04 -0.16 -0.04 1.67 1.52 2js3A12 ARG 14 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 2js3A12 ARG 14 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 2js3A12 ARG 14 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 2js3A12 GLU 15 H 0.01 0.10 -0.15 -0.55 8.60 8.02 2js3A12 GLU 15 HA 0.01 0.22 0.74 -0.75 4.29 4.51 2js3A12 GLU 15 HB2 0.01 0.04 -0.14 -0.04 2.09 1.96 2js3A12 GLU 15 HB3 0.01 -0.16 0.16 -0.04 1.99 1.95 2js3A12 GLU 15 HG2 0.01 0.01 -0.11 -0.04 2.34 2.21 2js3A12 GLU 15 HG3 0.01 0.06 0.05 -0.04 2.34 2.42 2js3A12 ASN 16 H 0.01 0.17 0.12 -0.55 8.53 8.28 2js3A12 ASN 16 HA 0.01 0.22 0.89 -0.75 4.76 5.12 2js3A12 ASN 16 HB2 -0.00 -0.11 0.09 -0.04 2.88 2.82 2js3A12 ASN 16 HB3 -0.01 0.04 -0.14 -0.04 2.79 2.65 2js3A12 ASN 16 HD21 0.01 0.05 -0.17 -0.04 7.03 6.87 2js3A12 ASN 16 HD22 0.00 -0.13 -0.44 -0.04 7.74 7.13 2js3A12 LEU 17 H 0.02 0.31 0.10 -0.55 8.37 8.25 2js3A12 LEU 17 HA -0.00 0.08 0.87 -0.75 4.35 4.54 2js3A12 LEU 17 HB2 0.05 -0.07 0.10 -0.04 1.64 1.68 2js3A12 LEU 17 HB3 0.05 0.04 0.03 -0.04 1.64 1.71 2js3A12 LEU 17 HG 0.02 -0.17 -0.56 -0.04 1.64 0.89 2js3A12 LEU 17 HD13 0.01 0.03 -0.06 -0.04 0.93 0.88 2js3A12 LEU 17 HD23 0.01 0.03 0.05 -0.04 0.89 0.93 2js3A12 TYR 18 H 0.13 0.08 0.12 -0.55 8.29 8.07 2js3A12 TYR 18 HA -0.15 0.11 0.46 -0.75 4.56 4.23 2js3A12 TYR 18 HB2 0.00 -0.01 0.11 -0.04 3.06 3.12 2js3A12 TYR 18 HB3 0.04 0.13 0.04 -0.04 2.98 3.14 2js3A12 TYR 18 HD2 0.07 0.06 0.02 -0.04 7.15 7.26 2js3A12 TYR 18 HE2 0.14 0.03 0.02 -0.04 6.85 7.00 2js3A12 PHE 19 H -0.90 0.10 0.12 -0.55 8.34 7.11 2js3A12 PHE 19 HA -0.15 0.01 0.30 -0.75 4.62 4.02 2js3A12 PHE 19 HB2 -0.28 0.03 0.08 -0.04 3.15 2.94 2js3A12 PHE 19 HB3 -0.13 0.02 0.05 -0.04 3.06 2.96 2js3A12 PHE 19 HD2 -0.84 -0.02 0.06 -0.04 7.28 6.44 2js3A12 PHE 19 HE2 -0.21 0.03 0.01 -0.04 7.38 7.16 2js3A12 PHE 19 HZ -0.11 0.03 -0.00 -0.04 7.32 7.20 2js3A12 GLN 20 H 0.12 0.13 0.14 -0.55 8.47 8.31 2js3A12 GLN 20 HA 0.06 0.02 0.34 -0.75 4.36 4.02 2js3A12 GLN 20 HB2 0.08 -0.06 -0.10 -0.04 2.15 2.03 2js3A12 GLN 20 HB3 0.09 0.30 0.31 -0.04 2.02 2.67 2js3A12 GLN 20 HG2 0.04 0.02 0.19 -0.04 2.40 2.61 2js3A12 GLN 20 HG3 0.04 -0.03 0.12 -0.04 2.39 2.48 2js3A12 GLN 20 HE21 0.03 -0.00 0.01 -0.04 6.97 6.97 2js3A12 GLN 20 HE22 0.03 -0.01 0.03 -0.04 7.69 7.70 2js3A12 GLY 21 H 0.01 0.09 -0.44 -0.55 8.43 7.55 2js3A12 GLY 21 HA2 0.01 0.15 0.52 -0.51 4.01 4.19 2js3A12 GLY 21 HA3 0.02 0.02 0.31 -0.51 4.01 3.86 2js3A12 MET 22 H -0.01 0.19 -0.02 -0.55 8.47 8.09 2js3A12 MET 22 HA -0.05 0.11 0.77 -0.75 4.52 4.59 2js3A12 MET 22 HB2 -0.03 -0.01 0.05 -0.04 2.15 2.11 2js3A12 MET 22 HB3 -0.04 0.07 -0.18 -0.04 2.03 1.83 2js3A12 MET 22 HG2 -0.12 0.04 -0.11 -0.04 2.63 2.40 2js3A12 MET 22 HG3 -0.14 -0.03 -0.10 -0.04 2.56 2.25 2js3A12 MET 22 HE3 -0.83 0.02 -0.15 -0.04 2.10 1.09 2js3A12 THR 23 H -0.03 0.05 0.07 -0.55 8.28 7.82 2js3A12 THR 23 HA -0.01 0.30 0.91 -0.75 4.39 4.84 2js3A12 THR 23 HB -0.01 0.05 0.05 -0.04 4.32 4.38 2js3A12 THR 23 HG23 -0.00 0.03 -0.05 -0.04 1.22 1.16 2js3A12 ASP 24 H -0.02 -0.12 0.21 -0.55 8.40 7.93 2js3A12 ASP 24 HA -0.02 0.21 0.55 -0.75 4.63 4.61 2js3A12 ASP 24 HB2 -0.01 0.20 -0.13 -0.04 2.71 2.73 2js3A12 ASP 24 HB3 -0.01 -0.04 0.01 -0.04 2.70 2.62 2js3A12 THR 25 H -0.02 0.06 0.25 -0.55 8.28 8.02 2js3A12 THR 25 HA -0.02 0.15 0.34 -0.75 4.39 4.10 2js3A12 THR 25 HB -0.01 0.07 0.10 -0.04 4.32 4.43 2js3A12 THR 25 HG23 -0.01 0.03 0.10 -0.04 1.22 1.30 2js3A12 ALA 26 H -0.04 -0.03 -0.38 -0.55 8.40 7.40 2js3A12 ALA 26 HA -0.06 0.10 0.44 -0.75 4.34 4.06 2js3A12 ALA 26 HB3 -0.13 0.05 0.04 -0.04 1.41 1.33 2js3A12 ALA 27 H -0.04 0.50 -0.29 -0.55 8.40 8.01 2js3A12 ALA 27 HA -0.04 0.07 0.49 -0.75 4.34 4.10 2js3A12 ALA 27 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 2js3A12 GLU 28 H -0.03 0.26 -0.26 -0.55 8.60 8.03 2js3A12 GLU 28 HA -0.01 0.13 0.37 -0.75 4.29 4.02 2js3A12 GLU 28 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.12 2js3A12 GLU 28 HB3 -0.02 0.16 0.17 -0.04 1.99 2.26 2js3A12 GLU 28 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 2js3A12 GLU 28 HG3 -0.01 -0.01 -0.11 -0.04 2.34 2.16 2js3A12 ASP 29 H -0.03 0.21 -0.28 -0.55 8.40 7.75 2js3A12 ASP 29 HA -0.01 0.10 0.42 -0.75 4.63 4.39 2js3A12 ASP 29 HB2 -0.02 0.02 0.11 -0.04 2.71 2.78 2js3A12 ASP 29 HB3 -0.03 0.07 0.17 -0.04 2.70 2.87 2js3A12 VAL 30 H -0.03 0.39 -0.01 -0.55 8.24 8.04 2js3A12 VAL 30 HA 0.00 0.03 0.36 -0.75 4.13 3.77 2js3A12 VAL 30 HB 0.00 0.00 0.04 -0.04 2.12 2.13 2js3A12 VAL 30 HG13 -0.04 0.01 0.06 -0.04 0.97 0.96 2js3A12 VAL 30 HG23 -0.03 0.08 0.03 -0.04 0.95 0.99 2js3A12 ARG 31 H -0.02 0.36 -0.34 -0.55 8.46 7.92 2js3A12 ARG 31 HA -0.01 0.05 0.43 -0.75 4.34 4.05 2js3A12 ARG 31 HB2 -0.01 0.08 0.06 -0.04 1.90 1.99 2js3A12 ARG 31 HB3 -0.01 0.05 0.10 -0.04 1.80 1.89 2js3A12 ARG 31 HG2 -0.01 -0.06 -0.13 -0.04 1.67 1.43 2js3A12 ARG 31 HG3 -0.01 -0.09 0.12 -0.04 1.67 1.65 2js3A12 ARG 31 HD2 -0.01 0.12 0.02 -0.04 3.22 3.30 2js3A12 ARG 31 HD3 -0.01 0.05 -0.04 -0.04 3.22 3.18 2js3A12 LYS 32 H -0.01 0.25 -0.52 -0.55 8.42 7.58 2js3A12 LYS 32 HA -0.01 0.07 0.43 -0.75 4.32 4.06 2js3A12 LYS 32 HB2 -0.01 0.31 0.26 -0.04 1.87 2.38 2js3A12 LYS 32 HB3 -0.01 0.07 0.23 -0.04 1.79 2.04 2js3A12 LYS 32 HG2 -0.01 -0.06 -0.07 -0.04 1.46 1.29 2js3A12 LYS 32 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.47 2js3A12 LYS 32 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.62 2js3A12 LYS 32 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 2js3A12 LYS 32 HE2 -0.01 0.19 -0.00 -0.04 2.99 3.13 2js3A12 LYS 32 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.85 2js3A12 ILE 33 H -0.00 0.51 0.02 -0.55 8.25 8.23 2js3A12 ILE 33 HA -0.00 0.03 0.46 -0.75 4.18 3.92 2js3A12 ILE 33 HB 0.01 -0.03 0.03 -0.04 1.89 1.86 2js3A12 ILE 33 HG12 0.01 0.08 0.18 -0.04 1.49 1.72 2js3A12 ILE 33 HG13 0.01 0.12 0.03 -0.04 1.21 1.32 2js3A12 ILE 33 HG23 0.01 0.02 0.04 -0.04 0.93 0.95 2js3A12 ILE 33 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.84 2js3A12 ALA 34 H -0.00 0.44 -0.35 -0.55 8.40 7.94 2js3A12 ALA 34 HA -0.01 -0.03 0.39 -0.75 4.34 3.94 2js3A12 ALA 34 HB3 -0.01 0.06 0.10 -0.04 1.41 1.51 2js3A12 THR 35 H -0.01 0.42 -0.34 -0.55 8.28 7.79 2js3A12 THR 35 HA -0.02 0.06 0.54 -0.75 4.39 4.22 2js3A12 THR 35 HB -0.01 0.10 0.16 -0.04 4.32 4.53 2js3A12 THR 35 HG23 -0.01 -0.03 -0.01 -0.04 1.22 1.13 2js3A12 ALA 36 H -0.01 0.48 -0.11 -0.55 8.40 8.21 2js3A12 ALA 36 HA -0.01 0.04 0.37 -0.75 4.34 3.99 2js3A12 ALA 36 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2js3A12 LEU 37 H -0.01 0.72 -0.12 -0.55 8.37 8.42 2js3A12 LEU 37 HA -0.01 0.03 0.36 -0.75 4.35 3.97 2js3A12 LEU 37 HB2 -0.01 -0.06 0.05 -0.04 1.64 1.59 2js3A12 LEU 37 HB3 -0.00 0.01 0.08 -0.04 1.64 1.69 2js3A12 LEU 37 HG -0.01 0.21 0.12 -0.04 1.64 1.91 2js3A12 LEU 37 HD13 -0.02 -0.02 -0.21 -0.04 0.93 0.64 2js3A12 LEU 37 HD23 -0.00 -0.03 -0.08 -0.04 0.89 0.74 2js3A12 LEU 38 H -0.02 0.34 -0.54 -0.55 8.37 7.61 2js3A12 LEU 38 HA -0.03 0.02 0.53 -0.75 4.35 4.11 2js3A12 LEU 38 HB2 -0.02 0.23 0.13 -0.04 1.64 1.94 2js3A12 LEU 38 HB3 -0.03 -0.05 0.04 -0.04 1.64 1.56 2js3A12 LEU 38 HG -0.03 0.26 0.09 -0.04 1.64 1.93 2js3A12 LEU 38 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.83 2js3A12 LEU 38 HD23 -0.05 -0.03 -0.01 -0.04 0.89 0.75 2js3A12 LYS 39 H -0.02 0.36 -0.22 -0.55 8.42 7.99 2js3A12 LYS 39 HA -0.02 0.12 0.57 -0.75 4.32 4.24 2js3A12 LYS 39 HB2 -0.01 0.08 0.12 -0.04 1.87 2.02 2js3A12 LYS 39 HB3 -0.02 -0.04 0.11 -0.04 1.79 1.81 2js3A12 LYS 39 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.36 2js3A12 LYS 39 HG3 -0.02 0.28 0.09 -0.04 1.46 1.77 2js3A12 LYS 39 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 2js3A12 LYS 39 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.58 2js3A12 LYS 39 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 2js3A12 LYS 39 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.94 2js3A12 THR 40 H -0.01 0.25 -0.28 -0.55 8.28 7.68 2js3A12 THR 40 HA -0.01 0.18 0.77 -0.75 4.39 4.58 2js3A12 THR 40 HB -0.01 0.02 0.01 -0.04 4.32 4.30 2js3A12 THR 40 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 2js3A12 ALA 41 H -0.01 0.21 -0.31 -0.55 8.40 7.74 2js3A12 ALA 41 HA -0.00 0.09 0.69 -0.75 4.34 4.36 2js3A12 ALA 41 HB3 -0.01 -0.02 0.13 -0.04 1.41 1.47 2js3A12 ILE 42 H -0.01 0.17 -0.47 -0.55 8.25 7.39 2js3A12 ILE 42 HA -0.00 0.14 0.87 -0.75 4.18 4.44 2js3A12 ILE 42 HB -0.02 0.07 0.20 -0.04 1.89 2.10 2js3A12 ILE 42 HG12 -0.02 0.08 -0.07 -0.04 1.49 1.44 2js3A12 ILE 42 HG13 -0.02 -0.04 0.00 -0.04 1.21 1.12 2js3A12 ILE 42 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.74 2js3A12 ILE 42 HD13 0.01 0.02 -0.08 -0.04 0.88 0.78 2js3A12 GLU 43 H -0.01 0.37 -0.08 -0.55 8.60 8.34 2js3A12 GLU 43 HA -0.03 0.19 0.79 -0.75 4.29 4.48 2js3A12 GLU 43 HB2 -0.02 0.12 -0.16 -0.04 2.09 1.99 2js3A12 GLU 43 HB3 -0.01 0.01 -0.04 -0.04 1.99 1.92 2js3A12 GLU 43 HG2 -0.02 0.00 -0.04 -0.04 2.34 2.24 2js3A12 GLU 43 HG3 -0.02 -0.03 -0.17 -0.04 2.34 2.08 2js3A12 ILE 44 H -0.05 0.23 0.10 -0.55 8.25 7.98 2js3A12 ILE 44 HA -0.02 0.22 1.12 -0.75 4.18 4.74 2js3A12 ILE 44 HB -0.11 0.01 -0.23 -0.04 1.89 1.51 2js3A12 ILE 44 HG12 -0.13 -0.05 -0.58 -0.04 1.49 0.69 2js3A12 ILE 44 HG13 -0.08 -0.01 -0.86 -0.04 1.21 0.22 2js3A12 ILE 44 HG23 -0.16 0.01 0.01 -0.04 0.93 0.74 2js3A12 ILE 44 HD13 -0.43 -0.02 -0.22 -0.04 0.88 0.17 2js3A12 VAL 45 H 0.03 0.64 0.28 -0.55 8.24 8.65 2js3A12 VAL 45 HA -0.00 0.14 0.96 -0.75 4.13 4.48 2js3A12 VAL 45 HB 0.03 0.01 0.01 -0.04 2.12 2.14 2js3A12 VAL 45 HG13 0.00 0.00 -0.03 -0.04 0.97 0.91 2js3A12 VAL 45 HG23 0.05 -0.01 0.16 -0.04 0.95 1.11 2js3A12 SER 46 H -0.01 0.25 0.10 -0.55 8.46 8.26 2js3A12 SER 46 HA 0.02 -0.02 0.96 -0.75 4.49 4.70 2js3A12 SER 46 HB2 -0.10 -0.04 -0.08 -0.04 3.95 3.69 2js3A12 SER 46 HB3 -0.04 0.03 -0.00 -0.04 3.93 3.88 2js3A12 GLU 47 H 0.07 0.53 0.22 -0.55 8.60 8.87 2js3A12 GLU 47 HA 0.05 0.13 0.77 -0.75 4.29 4.49 2js3A12 GLU 47 HB2 0.08 -0.02 -0.00 -0.04 2.09 2.11 2js3A12 GLU 47 HB3 0.06 -0.04 -0.11 -0.04 1.99 1.86 2js3A12 GLU 47 HG2 0.09 -0.01 -0.03 -0.04 2.34 2.34 2js3A12 GLU 47 HG3 0.22 0.07 -0.02 -0.04 2.34 2.57 2js3A12 GLU 48 H 0.03 0.17 0.09 -0.55 8.60 8.34 2js3A12 GLU 48 HA 0.02 0.09 0.24 -0.75 4.29 3.89 2js3A12 GLU 48 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 2js3A12 GLU 48 HB3 0.02 0.00 0.05 -0.04 1.99 2.02 2js3A12 GLU 48 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 2js3A12 GLU 48 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 2js3A12 ASP 49 H 0.03 0.09 -0.29 -0.55 8.40 7.68 2js3A12 ASP 49 HA 0.03 0.07 0.38 -0.75 4.63 4.35 2js3A12 ASP 49 HB2 0.02 0.12 -0.03 -0.04 2.71 2.78 2js3A12 ASP 49 HB3 0.02 -0.03 0.08 -0.04 2.70 2.74 2js3A12 GLY 50 H 0.04 0.10 0.03 -0.55 8.43 8.05 2js3A12 GLY 50 HA2 0.03 0.05 0.33 -0.51 4.01 3.92 2js3A12 GLY 50 HA3 0.05 0.14 0.55 -0.51 4.01 4.24 2js3A12 GLY 51 H 0.04 0.04 0.02 -0.55 8.43 7.98 2js3A12 GLY 51 HA2 0.02 -0.01 0.37 -0.51 4.01 3.88 2js3A12 GLY 51 HA3 -0.07 0.29 0.87 -0.51 4.01 4.60 2js3A12 ALA 52 H 0.09 0.16 0.14 -0.55 8.40 8.25 2js3A12 ALA 52 HA -0.06 0.05 0.95 -0.75 4.34 4.52 2js3A12 ALA 52 HB3 -0.07 0.01 -0.01 -0.04 1.41 1.30 2js3A12 HIS 53 H 0.04 0.61 0.04 -0.55 8.41 8.56 2js3A12 HIS 53 HA 0.06 0.13 0.86 -0.75 4.63 4.93 2js3A12 HIS 53 HB2 0.01 0.09 0.22 -0.04 3.26 3.54 2js3A12 HIS 53 HB3 0.03 -0.00 -0.05 -0.04 3.20 3.13 2js3A12 HIS 53 HD2 0.02 0.08 0.00 -0.04 6.97 7.03 2js3A12 HIS 53 HE1 0.03 0.00 -0.10 -0.04 7.75 7.64 2js3A12 ASN 54 H 0.09 0.14 0.04 -0.55 8.53 8.25 2js3A12 ASN 54 HA 0.01 0.16 0.88 -0.75 4.76 5.06 2js3A12 ASN 54 HB2 -0.00 -0.06 -0.03 -0.04 2.88 2.74 2js3A12 ASN 54 HB3 0.07 -0.10 0.22 -0.04 2.79 2.94 2js3A12 ASN 54 HD21 0.05 0.09 -0.16 -0.04 7.03 6.98 2js3A12 ASN 54 HD22 0.03 -0.00 -0.18 -0.04 7.74 7.54 2js3A12 GLN 55 H 0.03 0.45 0.25 -0.55 8.47 8.65 2js3A12 GLN 55 HA 0.05 0.18 0.78 -0.75 4.36 4.62 2js3A12 GLN 55 HB2 0.02 0.01 -0.04 -0.04 2.15 2.11 2js3A12 GLN 55 HB3 0.04 -0.04 -0.10 -0.04 2.02 1.88 2js3A12 GLN 55 HG2 0.02 0.04 0.14 -0.04 2.40 2.56 2js3A12 GLN 55 HG3 0.01 -0.02 0.12 -0.04 2.39 2.46 2js3A12 GLN 55 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.90 2js3A12 GLN 55 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62 2js3A12 CYS 56 H 0.04 0.42 0.04 -0.55 8.50 8.45 2js3A12 CYS 56 HA 0.02 0.46 1.13 -0.75 4.58 5.44 2js3A12 CYS 56 HB2 0.05 0.07 0.06 -0.04 2.97 3.11 2js3A12 CYS 56 HB3 0.06 -0.09 0.26 -0.04 2.97 3.16 2js3A12 LYS 57 H 0.01 0.40 0.02 -0.55 8.42 8.30 2js3A12 LYS 57 HA 0.02 0.13 0.53 -0.75 4.32 4.25 2js3A12 LYS 57 HB2 0.01 0.06 0.04 -0.04 1.87 1.93 2js3A12 LYS 57 HB3 0.01 0.03 0.12 -0.04 1.79 1.90 2js3A12 LYS 57 HG2 0.01 0.03 -0.13 -0.04 1.46 1.34 2js3A12 LYS 57 HG3 0.01 -0.04 -0.26 -0.04 1.46 1.14 2js3A12 LYS 57 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 2js3A12 LYS 57 HD3 0.00 0.03 -0.03 -0.04 1.68 1.64 2js3A12 LYS 57 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 2js3A12 LYS 57 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 2js3A12 LEU 58 H 0.02 0.07 -0.41 -0.55 8.37 7.50 2js3A12 LEU 58 HA 0.01 0.16 0.61 -0.75 4.35 4.37 2js3A12 LEU 58 HB2 0.00 0.04 0.12 -0.04 1.64 1.77 2js3A12 LEU 58 HB3 0.01 -0.08 0.09 -0.04 1.64 1.61 2js3A12 LEU 58 HG 0.00 -0.01 -0.05 -0.04 1.64 1.54 2js3A12 LEU 58 HD13 0.00 0.02 0.05 -0.04 0.93 0.96 2js3A12 LEU 58 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 2js3A12 CYS 59 H 0.03 -0.03 0.00 -0.55 8.50 7.95 2js3A12 CYS 59 HA 0.02 0.25 0.94 -0.75 4.58 5.03 2js3A12 CYS 59 HB2 0.03 0.01 -0.02 -0.04 2.97 2.95 2js3A12 CYS 59 HB3 0.03 -0.04 0.04 -0.04 2.97 2.96 2js3A12 GLY 60 H 0.04 -0.01 0.10 -0.55 8.43 8.02 2js3A12 GLY 60 HA2 0.02 0.06 0.33 -0.51 4.01 3.92 2js3A12 GLY 60 HA3 0.02 0.11 0.70 -0.51 4.01 4.34 2js3A12 ALA 61 H 0.04 0.72 0.42 -0.55 8.40 9.04 2js3A12 ALA 61 HA 0.03 0.19 1.02 -0.75 4.34 4.83 2js3A12 ALA 61 HB3 0.10 -0.01 0.10 -0.04 1.41 1.57 2js3A12 SER 62 H 0.03 0.12 0.12 -0.55 8.46 8.20 2js3A12 SER 62 HA 0.05 0.13 0.67 -0.75 4.49 4.58 2js3A12 SER 62 HB2 0.03 0.32 0.06 -0.04 3.95 4.32 2js3A12 SER 62 HB3 0.05 -0.12 0.20 -0.04 3.93 4.01 2js3A12 VAL 63 H 0.07 0.06 0.13 -0.55 8.24 7.95 2js3A12 VAL 63 HA 0.09 0.30 0.93 -0.75 4.13 4.70 2js3A12 VAL 63 HB 0.11 0.04 0.14 -0.04 2.12 2.37 2js3A12 VAL 63 HG13 0.11 0.01 0.04 -0.04 0.97 1.09 2js3A12 VAL 63 HG23 0.15 0.10 -0.06 -0.04 0.95 1.09 2js3A12 PRO 64 HA 0.07 0.04 0.40 -0.51 4.44 4.44 2js3A12 PRO 64 HB2 0.10 0.00 0.12 -0.04 2.28 2.46 2js3A12 PRO 64 HB3 0.07 0.08 0.06 -0.04 2.02 2.19 2js3A12 PRO 64 HG2 0.16 -0.01 -0.06 -0.04 2.03 2.07 2js3A12 PRO 64 HG3 0.10 0.07 0.03 -0.04 2.03 2.18 2js3A12 PRO 64 HD2 0.12 -0.03 0.19 -0.04 3.68 3.92 2js3A12 PRO 64 HD3 0.09 0.44 0.26 -0.04 3.65 4.39 2js3A12 TRP 65 H 0.26 -0.03 -0.43 -0.55 7.97 7.23 2js3A12 TRP 65 HA -0.01 0.15 0.49 -0.75 4.62 4.49 2js3A12 TRP 65 HB2 -0.02 0.00 0.01 -0.04 3.23 3.18 2js3A12 TRP 65 HB3 -0.05 0.13 0.01 -0.04 3.23 3.28 2js3A12 TRP 65 HD1 -0.06 0.03 0.09 -0.04 7.22 7.24 2js3A12 TRP 65 HE1 -0.03 0.02 0.03 -0.04 10.20 10.18 2js3A12 TRP 65 HE3 -0.01 0.03 -0.05 -0.04 7.59 7.52 2js3A12 TRP 65 HZ2 -0.01 0.01 -0.00 -0.04 7.44 7.39 2js3A12 TRP 65 HZ3 -0.00 0.02 -0.03 -0.04 7.13 7.08 2js3A12 TRP 65 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.14 2js3A12 LEU 66 H -0.79 0.09 0.07 -0.55 8.37 7.19 2js3A12 LEU 66 HA -0.29 0.14 0.48 -0.75 4.35 3.92 2js3A12 LEU 66 HB2 -0.18 -0.07 0.24 -0.04 1.64 1.59 2js3A12 LEU 66 HB3 -0.21 0.03 0.16 -0.04 1.64 1.59 2js3A12 LEU 66 HG -1.51 -0.05 0.08 -0.04 1.64 0.12 2js3A12 LEU 66 HD13 -0.20 0.00 0.04 -0.04 0.93 0.73 2js3A12 LEU 66 HD23 -0.49 0.02 -0.03 -0.04 0.89 0.35 2js3A12 GLN 67 H -0.05 0.90 0.07 -0.55 8.47 8.85 2js3A12 GLN 67 HA -0.01 0.05 0.45 -0.75 4.36 4.10 2js3A12 GLN 67 HB2 0.00 0.11 -0.27 -0.04 2.15 1.96 2js3A12 GLN 67 HB3 0.05 0.00 -0.22 -0.04 2.02 1.81 2js3A12 GLN 67 HG2 0.08 -0.01 -0.09 -0.04 2.40 2.34 2js3A12 GLN 67 HG3 0.04 0.02 -0.16 -0.04 2.39 2.25 2js3A12 GLN 67 HE21 0.05 0.03 0.03 -0.04 6.97 7.03 2js3A12 GLN 67 HE22 0.04 0.02 0.04 -0.04 7.69 7.75 2js3A12 THR 68 H 0.01 0.16 0.08 -0.55 8.28 7.98 2js3A12 THR 68 HA -0.00 0.05 0.63 -0.75 4.39 4.32 2js3A12 THR 68 HB 0.01 0.03 0.26 -0.04 4.32 4.58 2js3A12 THR 68 HG23 0.00 0.00 0.04 -0.04 1.22 1.22 2js3A12 GLY 69 H 0.02 0.52 0.35 -0.55 8.43 8.77 2js3A12 GLY 69 HA2 0.02 0.13 0.47 -0.51 4.01 4.12 2js3A12 GLY 69 HA3 0.04 0.03 0.31 -0.51 4.01 3.88 2js3A12 ASP 70 H 0.01 0.04 0.23 -0.55 8.40 8.13 2js3A12 ASP 70 HA 0.02 0.11 0.49 -0.75 4.63 4.49 2js3A12 ASP 70 HB2 0.00 0.12 0.22 -0.04 2.71 3.01 2js3A12 ASP 70 HB3 -0.00 -0.06 0.14 -0.04 2.70 2.73 2js3A12 GLU 71 H -0.00 0.00 -0.25 -0.55 8.60 7.81 2js3A12 GLU 71 HA -0.02 0.11 0.57 -0.75 4.29 4.20 2js3A12 GLU 71 HB2 -0.01 0.02 0.04 -0.04 2.09 2.10 2js3A12 GLU 71 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.98 2js3A12 GLU 71 HG2 -0.00 -0.12 -0.00 -0.04 2.34 2.17 2js3A12 GLU 71 HG3 -0.00 0.05 0.08 -0.04 2.34 2.44 2js3A12 ILE 72 H -0.05 0.43 0.24 -0.55 8.25 8.33 2js3A12 ILE 72 HA -0.03 0.06 0.54 -0.75 4.18 3.99 2js3A12 ILE 72 HB -0.01 0.12 -0.24 -0.04 1.89 1.73 2js3A12 ILE 72 HG12 0.01 -0.29 0.24 -0.04 1.49 1.41 2js3A12 ILE 72 HG13 -0.03 0.21 0.19 -0.04 1.21 1.54 2js3A12 ILE 72 HG23 -0.03 -0.03 -0.13 -0.04 0.93 0.70 2js3A12 ILE 72 HD13 -0.00 0.03 0.17 -0.04 0.88 1.03 2js3A12 LYS 73 H -0.05 0.20 0.20 -0.55 8.42 8.21 2js3A12 LYS 73 HA -0.22 0.25 0.97 -0.75 4.32 4.57 2js3A12 LYS 73 HB2 -0.04 0.05 0.05 -0.04 1.87 1.88 2js3A12 LYS 73 HB3 -0.03 -0.07 0.03 -0.04 1.79 1.67 2js3A12 LYS 73 HG2 -0.02 0.03 0.03 -0.04 1.46 1.45 2js3A12 LYS 73 HG3 -0.04 -0.16 0.10 -0.04 1.46 1.33 2js3A12 LYS 73 HD2 -0.12 0.12 0.12 -0.04 1.69 1.77 2js3A12 LYS 73 HD3 -0.05 0.02 -0.06 -0.04 1.68 1.55 2js3A12 LYS 73 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.92 2js3A12 LYS 73 HE3 -0.03 0.05 0.02 -0.04 2.99 2.99 2js3A12 HIS 74 H -0.10 0.16 0.13 -0.55 8.41 8.06 2js3A12 HIS 74 HA 0.01 0.19 0.68 -0.75 4.63 4.76 2js3A12 HIS 74 HB2 0.01 0.02 0.04 -0.04 3.26 3.29 2js3A12 HIS 74 HB3 0.01 -0.03 0.14 -0.04 3.20 3.27 2js3A12 HIS 74 HD2 0.01 0.01 -0.08 -0.04 6.97 6.86 2js3A12 HIS 74 HE1 0.01 0.02 -0.00 -0.04 7.75 7.73 2js3A12 ALA 75 H 0.03 -0.04 -0.27 -0.55 8.40 7.58 2js3A12 ALA 75 HA 0.03 0.00 0.35 -0.75 4.34 3.97 2js3A12 ALA 75 HB3 0.03 0.08 0.11 -0.04 1.41 1.60 2js3A12 ASP 76 H 0.02 0.18 0.14 -0.55 8.40 8.19 2js3A12 ASP 76 HA 0.03 0.13 0.38 -0.75 4.63 4.41 2js3A12 ASP 76 HB2 0.02 0.03 0.07 -0.04 2.71 2.78 2js3A12 ASP 76 HB3 0.02 0.07 0.10 -0.04 2.70 2.85 2js3A12 ASP 77 H 0.02 -0.02 -0.21 -0.55 8.40 7.64 2js3A12 ASP 77 HA 0.02 0.27 0.81 -0.75 4.63 4.98 2js3A12 ASP 77 HB2 0.01 -0.06 -0.01 -0.04 2.71 2.62 2js3A12 ASP 77 HB3 0.01 0.01 0.02 -0.04 2.70 2.70 2js3A12 CYS 78 H 0.03 0.16 -0.51 -0.55 8.50 7.62 2js3A12 CYS 78 HA 0.02 0.13 0.44 -0.75 4.58 4.41 2js3A12 CYS 78 HB2 0.02 -0.09 0.16 -0.04 2.97 3.02 2js3A12 CYS 78 HB3 0.04 0.13 0.24 -0.04 2.97 3.34 2js3A12 PRO 79 HA 0.00 0.14 0.47 -0.51 4.44 4.55 2js3A12 PRO 79 HB2 -0.00 0.03 -0.01 -0.04 2.28 2.26 2js3A12 PRO 79 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 2js3A12 PRO 79 HG2 0.01 0.08 0.08 -0.04 2.03 2.15 2js3A12 PRO 79 HG3 0.01 0.09 0.10 -0.04 2.03 2.18 2js3A12 PRO 79 HD2 0.01 0.06 0.20 -0.04 3.68 3.90 2js3A12 PRO 79 HD3 0.01 0.17 0.25 -0.04 3.65 4.05 2js3A12 VAL 80 H -0.01 0.17 -0.18 -0.55 8.24 7.68 2js3A12 VAL 80 HA -0.03 0.09 0.23 -0.75 4.13 3.67 2js3A12 VAL 80 HB -0.07 0.06 0.03 -0.04 2.12 2.09 2js3A12 VAL 80 HG13 -0.03 0.01 0.01 -0.04 0.97 0.92 2js3A12 VAL 80 HG23 -0.06 0.01 -0.06 -0.04 0.95 0.80 2js3A12 VAL 81 H -0.01 0.18 -0.38 -0.55 8.24 7.47 2js3A12 VAL 81 HA -0.03 0.06 0.38 -0.75 4.13 3.79 2js3A12 VAL 81 HB -0.02 0.11 -0.02 -0.04 2.12 2.15 2js3A12 VAL 81 HG13 0.02 -0.02 -0.01 -0.04 0.97 0.91 2js3A12 VAL 81 HG23 0.00 0.07 -0.06 -0.04 0.95 0.92 2js3A12 ILE 82 H -0.02 0.20 -0.27 -0.55 8.25 7.61 2js3A12 ILE 82 HA -0.05 0.13 0.45 -0.75 4.18 3.95 2js3A12 ILE 82 HB -0.01 0.10 0.13 -0.04 1.89 2.08 2js3A12 ILE 82 HG12 -0.00 0.05 0.04 -0.04 1.49 1.53 2js3A12 ILE 82 HG13 0.01 -0.01 0.02 -0.04 1.21 1.18 2js3A12 ILE 82 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 2js3A12 ILE 82 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 2js3A12 ALA 83 H -0.02 0.46 -0.08 -0.55 8.40 8.21 2js3A12 ALA 83 HA -0.01 0.01 0.39 -0.75 4.34 3.98 2js3A12 ALA 83 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46 2js3A12 LYS 84 H -0.04 0.55 -0.28 -0.55 8.42 8.09 2js3A12 LYS 84 HA -0.03 0.02 0.35 -0.75 4.32 3.90 2js3A12 LYS 84 HB2 -0.05 0.13 0.12 -0.04 1.87 2.04 2js3A12 LYS 84 HB3 -0.05 0.11 0.06 -0.04 1.79 1.87 2js3A12 LYS 84 HG2 -0.03 0.01 -0.06 -0.04 1.46 1.34 2js3A12 LYS 84 HG3 -0.04 -0.02 0.02 -0.04 1.46 1.38 2js3A12 LYS 84 HD2 -0.05 -0.03 -0.04 -0.04 1.69 1.53 2js3A12 LYS 84 HD3 -0.03 -0.00 -0.04 -0.04 1.68 1.56 2js3A12 LYS 84 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.89 2js3A12 LYS 84 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 2js3A12 GLN 85 H -0.06 0.37 -0.30 -0.55 8.47 7.93 2js3A12 GLN 85 HA -0.07 0.05 0.47 -0.75 4.36 4.06 2js3A12 GLN 85 HB2 -0.10 0.13 0.20 -0.04 2.15 2.33 2js3A12 GLN 85 HB3 -0.14 -0.03 0.03 -0.04 2.02 1.84 2js3A12 GLN 85 HG2 -0.23 0.06 0.07 -0.04 2.40 2.25 2js3A12 GLN 85 HG3 -0.14 0.12 0.11 -0.04 2.39 2.44 2js3A12 GLN 85 HE21 -0.18 -0.06 -0.10 -0.04 6.97 6.59 2js3A12 GLN 85 HE22 -0.24 -0.06 -0.11 -0.04 7.69 7.23 2js3A12 ILE 86 H -0.03 0.40 -0.22 -0.55 8.25 7.84 2js3A12 ILE 86 HA -0.01 0.05 0.45 -0.75 4.18 3.91 2js3A12 ILE 86 HB -0.01 0.11 0.15 -0.04 1.89 2.09 2js3A12 ILE 86 HG12 0.00 -0.05 -0.01 -0.04 1.49 1.39 2js3A12 ILE 86 HG13 -0.01 0.35 0.06 -0.04 1.21 1.57 2js3A12 ILE 86 HG23 -0.00 -0.04 -0.12 -0.04 0.93 0.73 2js3A12 ILE 86 HD13 0.01 -0.05 -0.08 -0.04 0.88 0.73 2js3A12 LEU 87 H -0.02 0.55 -0.10 -0.55 8.37 8.25 2js3A12 LEU 87 HA -0.01 -0.02 0.32 -0.75 4.35 3.89 2js3A12 LEU 87 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.63 2js3A12 LEU 87 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.60 2js3A12 LEU 87 HG -0.02 0.13 0.18 -0.04 1.64 1.88 2js3A12 LEU 87 HD13 -0.02 -0.01 -0.21 -0.04 0.93 0.66 2js3A12 LEU 87 HD23 -0.02 -0.05 -0.21 -0.04 0.89 0.57 2js3A12 SER 88 H -0.02 0.23 -0.51 -0.55 8.46 7.62 2js3A12 SER 88 HA -0.01 0.01 0.66 -0.75 4.49 4.39 2js3A12 SER 88 HB2 -0.01 0.02 0.01 -0.04 3.95 3.93 2js3A12 SER 88 HB3 -0.01 -0.11 0.07 -0.04 3.93 3.84 2js3A12 SER 89 H -0.01 0.17 -0.23 -0.55 8.46 7.85 2js3A12 SER 89 HA -0.00 0.00 0.33 -0.75 4.49 4.07 2js3A12 SER 89 HB2 -0.00 0.19 -0.20 -0.04 3.95 3.90 2js3A12 SER 89 HB3 -0.00 -0.26 0.14 -0.04 3.93 3.76 2js3A12 ARG 90 H 0.00 -0.06 0.11 -0.55 8.46 7.96 2js3A12 ARG 90 HA 0.00 -0.10 0.41 -0.75 4.34 3.90 2js3A12 ARG 90 HB2 0.00 0.36 0.05 -0.04 1.90 2.28 2js3A12 ARG 90 HB3 0.01 0.07 0.15 -0.04 1.80 1.99 2js3A12 ARG 90 HG2 0.00 -0.09 0.06 -0.04 1.67 1.60 2js3A12 ARG 90 HG3 0.00 -0.03 -0.11 -0.04 1.67 1.49 2js3A12 ARG 90 HD2 0.00 -0.09 -0.00 -0.04 3.22 3.08 2js3A12 ARG 90 HD3 0.00 0.08 -0.04 -0.04 3.22 3.23 2js3A12 PRO 91 HA 0.02 0.11 0.64 -0.51 4.44 4.69 2js3A12 PRO 91 HB2 0.01 -0.03 0.04 -0.04 2.28 2.26 2js3A12 PRO 91 HB3 0.01 -0.01 0.13 -0.04 2.02 2.12 2js3A12 PRO 91 HG2 0.01 0.03 0.03 -0.04 2.03 2.06 2js3A12 PRO 91 HG3 0.01 -0.00 0.08 -0.04 2.03 2.07 2js3A12 PRO 91 HD2 0.01 0.09 0.25 -0.04 3.68 3.98 2js3A12 PRO 91 HD3 0.01 0.06 0.14 -0.04 3.65 3.82 2js3A12 LYS 92 H 0.02 -0.01 0.10 -0.55 8.42 7.98 2js3A12 LYS 92 HA 0.02 -0.10 0.38 -0.75 4.32 3.87 2js3A12 LYS 92 HB2 0.01 0.39 0.33 -0.04 1.87 2.56 2js3A12 LYS 92 HB3 0.02 -0.09 0.11 -0.04 1.79 1.78 2js3A12 LYS 92 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 2js3A12 LYS 92 HG3 0.01 -0.07 -0.22 -0.04 1.46 1.14 2js3A12 LYS 92 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.58 2js3A12 LYS 92 HD3 0.01 0.07 -0.06 -0.04 1.68 1.66 2js3A12 LYS 92 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2js3A12 LYS 92 HE3 0.01 0.04 0.00 -0.04 2.99 3.00 2js3A12 LEU 93 H 0.03 -0.03 0.08 -0.55 8.37 7.91 2js3A12 LEU 93 HA 0.05 -0.12 0.37 -0.75 4.35 3.89 2js3A12 LEU 93 HB2 0.02 0.44 -0.05 -0.04 1.64 2.01 2js3A12 LEU 93 HB3 0.02 -0.09 0.03 -0.04 1.64 1.56 2js3A12 LEU 93 HG 0.02 -0.05 -0.27 -0.04 1.64 1.29 2js3A12 LEU 93 HD13 0.01 0.03 -0.08 -0.04 0.93 0.85 2js3A12 LEU 93 HD23 0.02 -0.03 0.02 -0.04 0.89 0.86 2js3A12 HIS 94 H 0.08 -0.10 0.14 -0.55 8.41 7.99 2js3A12 HIS 94 HA 0.00 0.18 0.45 -0.75 4.63 4.51 2js3A12 HIS 94 HB2 0.00 0.11 -0.15 -0.04 3.26 3.19 2js3A12 HIS 94 HB3 0.00 -0.09 -0.02 -0.04 3.20 3.05 2js3A12 HIS 94 HD2 0.00 0.01 0.02 -0.04 6.97 6.96 2js3A12 HIS 94 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.64 2js3A12 ALA 95 H 0.11 -0.10 0.17 -0.55 8.40 8.03 2js3A12 ALA 95 HA 0.06 -0.02 0.32 -0.75 4.34 3.95 2js3A12 ALA 95 HB3 -0.00 0.05 0.10 -0.04 1.41 1.52 2js3A12 VAL 96 H 0.04 0.06 0.07 -0.55 8.24 7.85 2js3A12 VAL 96 HA 0.12 0.28 0.74 -0.75 4.13 4.51 2js3A12 VAL 96 HB 0.04 -0.01 0.08 -0.04 2.12 2.19 2js3A12 VAL 96 HG13 0.04 0.01 0.04 -0.04 0.97 1.02 2js3A12 VAL 96 HG23 0.05 -0.00 -0.11 -0.04 0.95 0.84