============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 17 1.000 -9.776 3.472 19.020 -99.200 -91.000 HIS 32 0.900 -27.547 -27.215 27.483 -99.200 -91.000 PHE 33 1.000 -23.579 -25.871 22.161 -99.200 -91.000 TYR 71 0.840 -14.167 -22.737 27.568 -99.200 -91.000 TYR 72 0.840 -8.705 -17.923 31.197 -99.200 -91.000 HIS 73 0.900 -16.202 -22.444 34.531 -99.200 -91.000 HIS 80 0.900 -1.333 -21.857 50.297 -99.200 -91.000 PHE 84 1.000 -4.586 -16.031 42.338 -99.200 -91.000 TYR 91 0.840 -13.826 -28.180 29.679 -99.200 -91.000 HIS 99 0.900 -13.943 -35.343 20.135 -99.200 -91.000 HIS 100 0.900 -16.680 -31.945 12.776 -99.200 -91.000 HIS 101 0.900 -22.849 -33.327 20.860 -99.200 -91.000 HIS 102 0.900 -25.083 -27.477 14.413 -99.200 -91.000 HIS 103 0.900 -28.686 -30.038 21.328 -99.200 -91.000 HIS 104 0.900 -29.567 -29.157 14.213 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jnaA19 MET 1 HA 0.01 -0.01 0.19 -0.75 4.52 3.96 2jnaA19 MET 1 HB2 0.02 -0.21 0.17 -0.04 2.15 2.09 2jnaA19 MET 1 HB3 0.02 0.03 0.04 -0.04 2.03 2.07 2jnaA19 MET 1 HG2 0.01 0.00 0.04 -0.04 2.63 2.64 2jnaA19 MET 1 HG3 0.02 0.00 0.03 -0.04 2.56 2.57 2jnaA19 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2jnaA19 LYS 2 H 0.02 0.19 0.08 -0.55 8.42 8.16 2jnaA19 LYS 2 HA 0.01 0.14 0.77 -0.75 4.32 4.49 2jnaA19 LYS 2 HB2 0.02 -0.04 0.08 -0.04 1.87 1.89 2jnaA19 LYS 2 HB3 0.02 -0.00 -0.04 -0.04 1.79 1.72 2jnaA19 LYS 2 HG2 0.01 0.05 0.05 -0.04 1.46 1.53 2jnaA19 LYS 2 HG3 0.02 0.01 -0.36 -0.04 1.46 1.09 2jnaA19 LYS 2 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 2jnaA19 LYS 2 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2jnaA19 LYS 2 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 2jnaA19 LYS 2 HE3 0.01 0.02 -0.03 -0.04 2.99 2.96 2jnaA19 LYS 3 H 0.01 0.20 0.06 -0.55 8.42 8.13 2jnaA19 LYS 3 HA 0.01 0.12 0.49 -0.75 4.32 4.19 2jnaA19 LYS 3 HB2 0.01 -0.04 0.09 -0.04 1.87 1.89 2jnaA19 LYS 3 HB3 0.01 0.06 0.05 -0.04 1.79 1.88 2jnaA19 LYS 3 HG2 0.01 -0.01 0.20 -0.04 1.46 1.61 2jnaA19 LYS 3 HG3 0.01 0.02 0.08 -0.04 1.46 1.52 2jnaA19 LYS 3 HD2 0.01 0.05 0.02 -0.04 1.69 1.74 2jnaA19 LYS 3 HD3 0.01 -0.10 0.14 -0.04 1.68 1.69 2jnaA19 LYS 3 HE2 0.01 -0.02 0.06 -0.04 2.99 2.99 2jnaA19 LYS 3 HE3 0.01 -0.00 0.04 -0.04 2.99 2.99 2jnaA19 ARG 4 H 0.02 0.37 0.25 -0.55 8.46 8.54 2jnaA19 ARG 4 HA 0.02 0.13 0.66 -0.75 4.34 4.39 2jnaA19 ARG 4 HB2 0.02 0.00 0.18 -0.04 1.90 2.06 2jnaA19 ARG 4 HB3 0.02 0.01 0.10 -0.04 1.80 1.89 2jnaA19 ARG 4 HG2 0.02 -0.01 0.18 -0.04 1.67 1.81 2jnaA19 ARG 4 HG3 0.03 -0.02 0.11 -0.04 1.67 1.74 2jnaA19 ARG 4 HD2 0.02 0.09 0.17 -0.04 3.22 3.46 2jnaA19 ARG 4 HD3 0.02 -0.07 0.17 -0.04 3.22 3.30 2jnaA19 ILE 5 H 0.01 0.46 -0.49 -0.55 8.25 7.68 2jnaA19 ILE 5 HA 0.01 0.11 0.44 -0.75 4.18 3.98 2jnaA19 ILE 5 HB 0.01 -0.08 0.14 -0.04 1.89 1.92 2jnaA19 ILE 5 HG12 0.01 0.17 0.01 -0.04 1.49 1.64 2jnaA19 ILE 5 HG13 0.01 -0.04 -0.25 -0.04 1.21 0.88 2jnaA19 ILE 5 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.83 2jnaA19 ILE 5 HD13 0.01 0.00 -0.03 -0.04 0.88 0.81 2jnaA19 ILE 6 H 0.01 0.21 0.14 -0.55 8.25 8.07 2jnaA19 ILE 6 HA 0.01 0.12 0.78 -0.75 4.18 4.33 2jnaA19 ILE 6 HB 0.01 0.11 -0.05 -0.04 1.89 1.91 2jnaA19 ILE 6 HG12 0.00 0.02 -0.14 -0.04 1.49 1.33 2jnaA19 ILE 6 HG13 0.00 -0.08 0.14 -0.04 1.21 1.24 2jnaA19 ILE 6 HG23 0.01 -0.00 0.06 -0.04 0.93 0.95 2jnaA19 ILE 6 HD13 0.00 0.02 0.02 -0.04 0.88 0.89 2jnaA19 ALA 7 H 0.00 0.14 0.12 -0.55 8.40 8.12 2jnaA19 ALA 7 HA 0.00 0.21 0.64 -0.75 4.34 4.44 2jnaA19 ALA 7 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 2jnaA19 ALA 8 H 0.00 0.02 0.12 -0.55 8.40 8.00 2jnaA19 ALA 8 HA 0.00 0.19 0.81 -0.75 4.34 4.59 2jnaA19 ALA 8 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 2jnaA19 ALA 9 H 0.00 0.20 0.05 -0.55 8.40 8.10 2jnaA19 ALA 9 HA 0.00 0.18 0.88 -0.75 4.34 4.64 2jnaA19 ALA 9 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36 2jnaA19 LEU 10 H 0.00 0.24 0.01 -0.55 8.37 8.08 2jnaA19 LEU 10 HA 0.00 0.20 0.96 -0.75 4.35 4.75 2jnaA19 LEU 10 HB2 0.00 -0.00 -0.09 -0.04 1.64 1.50 2jnaA19 LEU 10 HB3 0.00 -0.01 0.07 -0.04 1.64 1.67 2jnaA19 LEU 10 HG 0.00 -0.03 -0.29 -0.04 1.64 1.28 2jnaA19 LEU 10 HD13 0.00 0.00 -0.00 -0.04 0.93 0.89 2jnaA19 LEU 10 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 2jnaA19 LEU 11 H -0.00 0.24 0.06 -0.55 8.37 8.13 2jnaA19 LEU 11 HA -0.00 0.17 0.98 -0.75 4.35 4.75 2jnaA19 LEU 11 HB2 -0.00 0.00 -0.06 -0.04 1.64 1.54 2jnaA19 LEU 11 HB3 -0.00 -0.00 0.14 -0.04 1.64 1.74 2jnaA19 LEU 11 HG -0.00 0.03 -0.21 -0.04 1.64 1.42 2jnaA19 LEU 11 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.93 2jnaA19 LEU 11 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.82 2jnaA19 ALA 12 H -0.00 0.22 0.10 -0.55 8.40 8.18 2jnaA19 ALA 12 HA -0.00 0.23 0.81 -0.75 4.34 4.62 2jnaA19 ALA 12 HB3 0.00 -0.01 -0.09 -0.04 1.41 1.27 2jnaA19 THR 13 H -0.00 0.21 0.05 -0.55 8.28 7.99 2jnaA19 THR 13 HA -0.00 0.10 0.69 -0.75 4.39 4.42 2jnaA19 THR 13 HB -0.01 -0.01 0.15 -0.04 4.32 4.41 2jnaA19 THR 13 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.17 2jnaA19 VAL 14 H -0.00 0.15 0.07 -0.55 8.24 7.91 2jnaA19 VAL 14 HA -0.00 0.26 0.92 -0.75 4.13 4.55 2jnaA19 VAL 14 HB 0.01 -0.18 0.18 -0.04 2.12 2.09 2jnaA19 VAL 14 HG13 0.00 -0.01 -0.16 -0.04 0.97 0.76 2jnaA19 VAL 14 HG23 0.00 0.00 -0.10 -0.04 0.95 0.81 2jnaA19 ALA 15 H 0.01 0.07 0.11 -0.55 8.40 8.04 2jnaA19 ALA 15 HA 0.03 0.00 0.34 -0.75 4.34 3.95 2jnaA19 ALA 15 HB3 0.01 0.04 -0.04 -0.04 1.41 1.38 2jnaA19 SER 16 H 0.01 0.02 0.06 -0.55 8.46 8.01 2jnaA19 SER 16 HA -0.14 0.16 0.49 -0.75 4.49 4.24 2jnaA19 SER 16 HB2 -0.06 0.16 -0.26 -0.04 3.95 3.76 2jnaA19 SER 16 HB3 -0.04 -0.06 -0.06 -0.04 3.93 3.73 2jnaA19 PHE 17 H 0.13 0.08 0.13 -0.55 8.34 8.13 2jnaA19 PHE 17 HA 0.00 0.20 0.94 -0.75 4.62 5.01 2jnaA19 PHE 17 HB2 0.00 -0.03 0.19 -0.04 3.15 3.27 2jnaA19 PHE 17 HB3 0.00 0.07 0.04 -0.04 3.06 3.13 2jnaA19 PHE 17 HD2 0.00 -0.02 -0.01 -0.04 7.28 7.21 2jnaA19 PHE 17 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 2jnaA19 PHE 17 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 2jnaA19 SER 18 H 0.05 0.18 -0.10 -0.55 8.46 8.05 2jnaA19 SER 18 HA 0.07 0.20 0.52 -0.75 4.49 4.53 2jnaA19 SER 18 HB2 0.02 -0.08 0.01 -0.04 3.95 3.86 2jnaA19 SER 18 HB3 0.03 0.06 -0.09 -0.04 3.93 3.89 2jnaA19 THR 19 H 0.02 0.13 0.03 -0.55 8.28 7.91 2jnaA19 THR 19 HA 0.01 0.05 0.40 -0.75 4.39 4.09 2jnaA19 THR 19 HB 0.02 0.06 0.04 -0.04 4.32 4.41 2jnaA19 THR 19 HG23 0.01 0.00 0.04 -0.04 1.22 1.23 2jnaA19 LEU 20 H 0.03 0.65 0.37 -0.55 8.37 8.88 2jnaA19 LEU 20 HA 0.02 0.12 0.64 -0.75 4.35 4.37 2jnaA19 LEU 20 HB2 0.03 0.02 0.25 -0.04 1.64 1.90 2jnaA19 LEU 20 HB3 0.03 -0.00 0.11 -0.04 1.64 1.73 2jnaA19 LEU 20 HG 0.02 -0.00 0.05 -0.04 1.64 1.67 2jnaA19 LEU 20 HD13 0.02 0.00 -0.05 -0.04 0.93 0.86 2jnaA19 LEU 20 HD23 0.03 -0.03 0.10 -0.04 0.89 0.95 2jnaA19 ALA 21 H 0.02 0.56 0.16 -0.55 8.40 8.59 2jnaA19 ALA 21 HA 0.02 0.05 0.41 -0.75 4.34 4.08 2jnaA19 ALA 21 HB3 0.02 0.00 -0.16 -0.04 1.41 1.23 2jnaA19 ALA 22 H 0.02 0.06 0.06 -0.55 8.40 7.99 2jnaA19 ALA 22 HA -0.01 -0.05 0.43 -0.75 4.34 3.97 2jnaA19 ALA 22 HB3 -0.01 0.06 0.04 -0.04 1.41 1.46 2jnaA19 GLU 23 H -0.03 0.18 0.21 -0.55 8.60 8.41 2jnaA19 GLU 23 HA -0.03 0.19 0.64 -0.75 4.29 4.34 2jnaA19 GLU 23 HB2 0.02 0.11 -0.26 -0.04 2.09 1.92 2jnaA19 GLU 23 HB3 -0.00 -0.05 -0.03 -0.04 1.99 1.87 2jnaA19 GLU 23 HG2 0.08 0.14 0.08 -0.04 2.34 2.59 2jnaA19 GLU 23 HG3 0.06 -0.15 0.17 -0.04 2.34 2.38 2jnaA19 GLN 24 H -0.03 0.13 0.08 -0.55 8.47 8.11 2jnaA19 GLN 24 HA -0.04 -0.12 0.38 -0.75 4.36 3.83 2jnaA19 GLN 24 HB2 -0.17 -0.10 -0.03 -0.04 2.15 1.82 2jnaA19 GLN 24 HB3 -0.11 0.33 0.29 -0.04 2.02 2.49 2jnaA19 GLN 24 HG2 0.10 -0.01 0.01 -0.04 2.40 2.46 2jnaA19 GLN 24 HG3 0.03 0.23 0.04 -0.04 2.39 2.65 2jnaA19 GLN 24 HE21 0.01 -0.06 -0.06 -0.04 6.97 6.82 2jnaA19 GLN 24 HE22 0.03 -0.07 0.04 -0.04 7.69 7.66 2jnaA19 VAL 25 H -0.94 0.09 0.09 -0.55 8.24 6.93 2jnaA19 VAL 25 HA -0.19 0.26 0.88 -0.75 4.13 4.32 2jnaA19 VAL 25 HB -0.23 -0.10 0.13 -0.04 2.12 1.88 2jnaA19 VAL 25 HG13 -0.38 0.02 -0.17 -0.04 0.97 0.39 2jnaA19 VAL 25 HG23 -0.79 0.04 -0.15 -0.04 0.95 0.02 2jnaA19 SER 26 H -0.09 0.07 0.14 -0.55 8.46 8.03 2jnaA19 SER 26 HA 0.09 0.31 0.68 -0.75 4.49 4.83 2jnaA19 SER 26 HB2 0.04 -0.03 0.21 -0.04 3.95 4.13 2jnaA19 SER 26 HB3 0.02 0.16 0.07 -0.04 3.93 4.13 2jnaA19 LYS 27 H -0.04 0.26 0.17 -0.55 8.42 8.25 2jnaA19 LYS 27 HA -0.21 0.13 0.44 -0.75 4.32 3.92 2jnaA19 LYS 27 HB2 -0.16 0.07 0.12 -0.04 1.87 1.86 2jnaA19 LYS 27 HB3 -0.04 0.02 0.09 -0.04 1.79 1.82 2jnaA19 LYS 27 HG2 -0.10 -0.03 0.10 -0.04 1.46 1.39 2jnaA19 LYS 27 HG3 -0.06 0.07 0.03 -0.04 1.46 1.46 2jnaA19 LYS 27 HD2 -0.05 -0.05 -0.27 -0.04 1.69 1.28 2jnaA19 LYS 27 HD3 -0.05 0.05 -0.03 -0.04 1.68 1.62 2jnaA19 LYS 27 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.98 2jnaA19 LYS 27 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2jnaA19 GLN 28 H -0.01 0.02 -0.27 -0.55 8.47 7.66 2jnaA19 GLN 28 HA 0.03 0.17 0.37 -0.75 4.36 4.18 2jnaA19 GLN 28 HB2 0.04 -0.08 0.07 -0.04 2.15 2.13 2jnaA19 GLN 28 HB3 0.10 0.08 -0.02 -0.04 2.02 2.15 2jnaA19 GLN 28 HG2 0.03 0.07 0.02 -0.04 2.40 2.48 2jnaA19 GLN 28 HG3 0.04 0.07 0.01 -0.04 2.39 2.48 2jnaA19 GLN 28 HE21 0.02 0.06 0.03 -0.04 6.97 7.04 2jnaA19 GLN 28 HE22 0.03 0.02 0.05 -0.04 7.69 7.75 2jnaA19 GLU 29 H 0.02 0.06 -0.21 -0.55 8.60 7.93 2jnaA19 GLU 29 HA 0.30 0.11 0.43 -0.75 4.29 4.38 2jnaA19 GLU 29 HB2 -0.05 0.06 0.06 -0.04 2.09 2.12 2jnaA19 GLU 29 HB3 0.08 0.06 -0.03 -0.04 1.99 2.06 2jnaA19 GLU 29 HG2 -0.05 0.06 0.02 -0.04 2.34 2.33 2jnaA19 GLU 29 HG3 0.15 0.07 0.01 -0.04 2.34 2.52 2jnaA19 ILE 30 H -0.05 0.28 -0.24 -0.55 8.25 7.69 2jnaA19 ILE 30 HA -0.04 -0.02 0.32 -0.75 4.18 3.68 2jnaA19 ILE 30 HB -0.16 0.13 0.09 -0.04 1.89 1.90 2jnaA19 ILE 30 HG12 -0.34 -0.04 -0.06 -0.04 1.49 1.00 2jnaA19 ILE 30 HG13 -0.19 0.22 0.04 -0.04 1.21 1.25 2jnaA19 ILE 30 HG23 -0.29 0.01 -0.10 -0.04 0.93 0.51 2jnaA19 ILE 30 HD13 -0.44 -0.01 -0.11 -0.04 0.88 0.27 2jnaA19 SER 31 H -0.05 0.39 -0.33 -0.55 8.46 7.93 2jnaA19 SER 31 HA -0.08 0.06 0.33 -0.75 4.49 4.05 2jnaA19 SER 31 HB2 -0.20 0.06 0.13 -0.04 3.95 3.89 2jnaA19 SER 31 HB3 -0.19 -0.02 0.05 -0.04 3.93 3.74 2jnaA19 HIS 32 H 0.01 0.28 -0.24 -0.55 8.41 7.92 2jnaA19 HIS 32 HA -0.24 0.08 0.42 -0.75 4.63 4.13 2jnaA19 HIS 32 HB2 -0.31 0.02 0.19 -0.04 3.26 3.12 2jnaA19 HIS 32 HB3 -0.77 -0.05 -0.02 -0.04 3.20 2.31 2jnaA19 HIS 32 HD2 -0.39 -0.02 0.00 -0.04 6.97 6.52 2jnaA19 HIS 32 HE1 -0.08 -0.05 -0.01 -0.04 7.75 7.57 2jnaA19 PHE 33 H 0.17 0.60 0.05 -0.55 8.34 8.61 2jnaA19 PHE 33 HA 0.10 0.12 0.61 -0.75 4.62 4.69 2jnaA19 PHE 33 HB2 0.05 0.01 0.00 -0.04 3.15 3.17 2jnaA19 PHE 33 HB3 0.10 0.01 0.05 -0.04 3.06 3.18 2jnaA19 PHE 33 HD2 0.03 0.07 0.13 -0.04 7.28 7.48 2jnaA19 PHE 33 HE2 0.01 0.00 0.04 -0.04 7.38 7.39 2jnaA19 PHE 33 HZ -0.01 -0.01 -0.00 -0.04 7.32 7.25 2jnaA19 LYS 34 H 0.14 0.22 -0.24 -0.55 8.42 7.98 2jnaA19 LYS 34 HA 0.05 0.10 0.40 -0.75 4.32 4.12 2jnaA19 LYS 34 HB2 0.03 0.17 0.17 -0.04 1.87 2.20 2jnaA19 LYS 34 HB3 -0.03 -0.03 0.11 -0.04 1.79 1.79 2jnaA19 LYS 34 HG2 0.07 0.06 -0.34 -0.04 1.46 1.21 2jnaA19 LYS 34 HG3 -0.09 -0.06 -0.05 -0.04 1.46 1.21 2jnaA19 LYS 34 HD2 -0.02 -0.06 0.02 -0.04 1.69 1.60 2jnaA19 LYS 34 HD3 -0.00 0.12 0.06 -0.04 1.68 1.82 2jnaA19 LYS 34 HE2 -0.03 -0.07 0.01 -0.04 2.99 2.85 2jnaA19 LYS 34 HE3 -0.03 -0.08 0.04 -0.04 2.99 2.87 2jnaA19 LEU 35 H 0.05 0.07 0.08 -0.55 8.37 8.02 2jnaA19 LEU 35 HA 0.09 0.12 0.41 -0.75 4.35 4.22 2jnaA19 LEU 35 HB2 0.04 -0.07 -0.04 -0.04 1.64 1.53 2jnaA19 LEU 35 HB3 0.20 0.19 0.06 -0.04 1.64 2.04 2jnaA19 LEU 35 HG 0.09 -0.03 -0.17 -0.04 1.64 1.48 2jnaA19 LEU 35 HD13 0.12 -0.02 -0.16 -0.04 0.93 0.82 2jnaA19 LEU 35 HD23 0.07 0.04 -0.12 -0.04 0.89 0.83 2jnaA19 VAL 36 H 0.11 0.34 0.01 -0.55 8.24 8.15 2jnaA19 VAL 36 HA -0.02 0.17 0.71 -0.75 4.13 4.24 2jnaA19 VAL 36 HB 0.03 -0.06 0.04 -0.04 2.12 2.09 2jnaA19 VAL 36 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 2jnaA19 VAL 36 HG23 -0.15 0.02 -0.07 -0.04 0.95 0.71 2jnaA19 LYS 37 H -0.02 0.23 0.15 -0.55 8.42 8.23 2jnaA19 LYS 37 HA -0.59 0.09 0.76 -0.75 4.32 3.83 2jnaA19 LYS 37 HB2 -0.23 0.02 0.06 -0.04 1.87 1.68 2jnaA19 LYS 37 HB3 -0.12 0.04 0.19 -0.04 1.79 1.85 2jnaA19 LYS 37 HG2 -0.20 0.01 -0.01 -0.04 1.46 1.22 2jnaA19 LYS 37 HG3 -0.24 -0.03 -0.16 -0.04 1.46 0.98 2jnaA19 LYS 37 HD2 -0.91 0.27 0.08 -0.04 1.69 1.09 2jnaA19 LYS 37 HD3 -1.07 -0.02 -0.07 -0.04 1.68 0.48 2jnaA19 LYS 37 HE2 -0.23 -0.15 -0.19 -0.04 2.99 2.38 2jnaA19 LYS 37 HE3 -0.31 -0.10 -0.13 -0.04 2.99 2.41 2jnaA19 VAL 38 H -0.26 0.41 0.32 -0.55 8.24 8.17 2jnaA19 VAL 38 HA -0.07 0.16 0.75 -0.75 4.13 4.22 2jnaA19 VAL 38 HB -0.06 0.10 0.03 -0.04 2.12 2.15 2jnaA19 VAL 38 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.83 2jnaA19 VAL 38 HG23 -0.10 -0.03 -0.25 -0.04 0.95 0.53 2jnaA19 GLY 39 H -0.23 0.03 -0.04 -0.55 8.43 7.64 2jnaA19 GLY 39 HA2 -0.11 -0.06 0.29 -0.51 4.01 3.62 2jnaA19 GLY 39 HA3 -0.08 0.31 0.89 -0.51 4.01 4.62 2jnaA19 THR 40 H -0.07 0.11 0.17 -0.55 8.28 7.93 2jnaA19 THR 40 HA -0.06 0.07 0.84 -0.75 4.39 4.48 2jnaA19 THR 40 HB -0.04 0.00 0.06 -0.04 4.32 4.30 2jnaA19 THR 40 HG23 -0.02 0.02 -0.11 -0.04 1.22 1.08 2jnaA19 ILE 41 H -0.03 0.63 0.37 -0.55 8.25 8.67 2jnaA19 ILE 41 HA -0.05 0.21 0.89 -0.75 4.18 4.48 2jnaA19 ILE 41 HB -0.06 0.00 -0.03 -0.04 1.89 1.76 2jnaA19 ILE 41 HG12 -0.03 0.08 0.04 -0.04 1.49 1.54 2jnaA19 ILE 41 HG13 -0.05 -0.13 0.05 -0.04 1.21 1.04 2jnaA19 ILE 41 HG23 -0.06 0.03 -0.19 -0.04 0.93 0.67 2jnaA19 ILE 41 HD13 -0.14 -0.01 -0.10 -0.04 0.88 0.60 2jnaA19 ASN 42 H -0.05 0.25 0.10 -0.55 8.53 8.28 2jnaA19 ASN 42 HA -0.07 0.34 1.10 -0.75 4.76 5.37 2jnaA19 ASN 42 HB2 -0.05 -0.01 -0.10 -0.04 2.88 2.68 2jnaA19 ASN 42 HB3 -0.05 0.01 0.11 -0.04 2.79 2.82 2jnaA19 ASN 42 HD21 -0.09 -0.01 -0.20 -0.04 7.03 6.69 2jnaA19 ASN 42 HD22 -0.06 -0.02 -0.20 -0.04 7.74 7.41 2jnaA19 VAL 43 H -0.10 0.72 0.25 -0.55 8.24 8.57 2jnaA19 VAL 43 HA -0.05 0.19 0.96 -0.75 4.13 4.48 2jnaA19 VAL 43 HB -0.06 -0.14 0.22 -0.04 2.12 2.10 2jnaA19 VAL 43 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 2jnaA19 VAL 43 HG23 -0.05 0.05 -0.13 -0.04 0.95 0.78 2jnaA19 SER 44 H -0.05 0.25 0.06 -0.55 8.46 8.18 2jnaA19 SER 44 HA -0.10 0.13 0.86 -0.75 4.49 4.62 2jnaA19 SER 44 HB2 -0.07 0.03 0.03 -0.04 3.95 3.90 2jnaA19 SER 44 HB3 -0.09 0.00 0.01 -0.04 3.93 3.82 2jnaA19 GLN 45 H -0.02 0.80 0.27 -0.55 8.47 8.97 2jnaA19 GLN 45 HA 0.04 0.09 0.62 -0.75 4.36 4.35 2jnaA19 GLN 45 HB2 0.18 0.06 0.05 -0.04 2.15 2.39 2jnaA19 GLN 45 HB3 0.25 -0.07 0.02 -0.04 2.02 2.18 2jnaA19 GLN 45 HG2 0.14 -0.05 -0.04 -0.04 2.40 2.40 2jnaA19 GLN 45 HG3 0.08 -0.01 0.13 -0.04 2.39 2.54 2jnaA19 GLN 45 HE21 0.02 0.03 -0.04 -0.04 6.97 6.94 2jnaA19 GLN 45 HE22 0.03 -0.03 0.07 -0.04 7.69 7.72 2jnaA19 SER 46 H 0.04 0.11 0.23 -0.55 8.46 8.29 2jnaA19 SER 46 HA 0.06 0.26 0.96 -0.75 4.49 5.01 2jnaA19 SER 46 HB2 0.03 0.06 0.05 -0.04 3.95 4.05 2jnaA19 SER 46 HB3 0.03 -0.08 0.06 -0.04 3.93 3.90 2jnaA19 GLY 47 H 0.05 0.53 0.24 -0.55 8.43 8.70 2jnaA19 GLY 47 HA2 0.03 0.04 0.47 -0.51 4.01 4.04 2jnaA19 GLY 47 HA3 0.03 0.10 0.42 -0.51 4.01 4.04 2jnaA19 GLY 48 H 0.02 0.25 0.30 -0.55 8.43 8.45 2jnaA19 GLY 48 HA2 0.00 0.11 0.37 -0.51 4.01 3.98 2jnaA19 GLY 48 HA3 0.01 0.06 0.24 -0.51 4.01 3.82 2jnaA19 GLN 49 H 0.02 0.25 0.17 -0.55 8.47 8.36 2jnaA19 GLN 49 HA 0.00 0.17 0.60 -0.75 4.36 4.38 2jnaA19 GLN 49 HB2 0.02 -0.01 0.13 -0.04 2.15 2.25 2jnaA19 GLN 49 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2jnaA19 GLN 49 HG2 0.01 0.05 -0.01 -0.04 2.40 2.41 2jnaA19 GLN 49 HG3 0.01 -0.03 0.04 -0.04 2.39 2.37 2jnaA19 GLN 49 HE21 0.02 -0.07 0.06 -0.04 6.97 6.94 2jnaA19 GLN 49 HE22 0.01 0.04 0.02 -0.04 7.69 7.72 2jnaA19 ILE 50 H 0.00 0.08 -0.07 -0.55 8.25 7.71 2jnaA19 ILE 50 HA -0.02 0.09 0.92 -0.75 4.18 4.41 2jnaA19 ILE 50 HB -0.06 0.04 0.06 -0.04 1.89 1.88 2jnaA19 ILE 50 HG12 0.04 -0.07 -0.21 -0.04 1.49 1.21 2jnaA19 ILE 50 HG13 0.07 0.02 -0.11 -0.04 1.21 1.15 2jnaA19 ILE 50 HG23 -0.16 -0.00 -0.25 -0.04 0.93 0.48 2jnaA19 ILE 50 HD13 0.01 0.03 -0.28 -0.04 0.88 0.60 2jnaA19 SER 51 H -0.03 0.05 0.08 -0.55 8.46 8.02 2jnaA19 SER 51 HA -0.03 0.26 0.86 -0.75 4.49 4.81 2jnaA19 SER 51 HB2 -0.01 0.11 -0.07 -0.04 3.95 3.93 2jnaA19 SER 51 HB3 -0.02 -0.10 0.09 -0.04 3.93 3.86 2jnaA19 SER 52 H -0.03 -0.03 0.20 -0.55 8.46 8.05 2jnaA19 SER 52 HA -0.04 0.36 0.89 -0.75 4.49 4.95 2jnaA19 SER 52 HB2 -0.01 -0.13 0.10 -0.04 3.95 3.87 2jnaA19 SER 52 HB3 -0.02 0.06 0.16 -0.04 3.93 4.09 2jnaA19 PRO 53 HA -0.03 0.09 0.40 -0.51 4.44 4.39 2jnaA19 PRO 53 HB2 0.01 0.06 -0.03 -0.04 2.28 2.27 2jnaA19 PRO 53 HB3 -0.01 0.09 0.10 -0.04 2.02 2.17 2jnaA19 PRO 53 HG2 -0.00 0.01 0.09 -0.04 2.03 2.08 2jnaA19 PRO 53 HG3 -0.01 0.12 0.08 -0.04 2.03 2.18 2jnaA19 PRO 53 HD2 -0.02 0.12 0.26 -0.04 3.68 4.00 2jnaA19 PRO 53 HD3 -0.03 0.23 0.15 -0.04 3.65 3.95 2jnaA19 SER 54 H -0.01 0.12 -0.35 -0.55 8.46 7.68 2jnaA19 SER 54 HA 0.01 0.11 0.41 -0.75 4.49 4.28 2jnaA19 SER 54 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.93 2jnaA19 SER 54 HB3 0.01 0.09 0.04 -0.04 3.93 4.02 2jnaA19 ASP 55 H -0.01 0.15 -0.12 -0.55 8.40 7.87 2jnaA19 ASP 55 HA -0.00 0.09 0.39 -0.75 4.63 4.36 2jnaA19 ASP 55 HB2 -0.02 -0.01 0.23 -0.04 2.71 2.87 2jnaA19 ASP 55 HB3 -0.01 0.26 0.20 -0.04 2.70 3.11 2jnaA19 LEU 56 H -0.01 0.26 -0.28 -0.55 8.37 7.78 2jnaA19 LEU 56 HA 0.02 0.04 0.32 -0.75 4.35 3.98 2jnaA19 LEU 56 HB2 -0.05 0.00 0.02 -0.04 1.64 1.57 2jnaA19 LEU 56 HB3 0.00 0.13 0.13 -0.04 1.64 1.86 2jnaA19 LEU 56 HG 0.07 -0.00 -0.23 -0.04 1.64 1.44 2jnaA19 LEU 56 HD13 0.20 -0.01 -0.04 -0.04 0.93 1.04 2jnaA19 LEU 56 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 2jnaA19 ARG 57 H 0.02 0.58 -0.12 -0.55 8.46 8.40 2jnaA19 ARG 57 HA 0.05 0.00 0.37 -0.75 4.34 4.01 2jnaA19 ARG 57 HB2 0.06 0.04 0.13 -0.04 1.90 2.10 2jnaA19 ARG 57 HB3 0.04 0.11 0.14 -0.04 1.80 2.04 2jnaA19 ARG 57 HG2 0.09 -0.02 -0.08 -0.04 1.67 1.61 2jnaA19 ARG 57 HG3 0.15 -0.03 0.03 -0.04 1.67 1.78 2jnaA19 ARG 57 HD2 0.08 -0.01 -0.02 -0.04 3.22 3.22 2jnaA19 ARG 57 HD3 0.06 -0.02 -0.00 -0.04 3.22 3.22 2jnaA19 GLU 58 H 0.01 0.47 -0.20 -0.55 8.60 8.33 2jnaA19 GLU 58 HA 0.01 0.03 0.37 -0.75 4.29 3.94 2jnaA19 GLU 58 HB2 0.00 0.12 0.15 -0.04 2.09 2.32 2jnaA19 GLU 58 HB3 0.00 -0.02 0.04 -0.04 1.99 1.98 2jnaA19 GLU 58 HG2 0.01 0.42 0.12 -0.04 2.34 2.85 2jnaA19 GLU 58 HG3 0.01 -0.05 -0.00 -0.04 2.34 2.26 2jnaA19 LYS 59 H -0.01 0.55 -0.12 -0.55 8.42 8.29 2jnaA19 LYS 59 HA -0.02 0.04 0.40 -0.75 4.32 3.99 2jnaA19 LYS 59 HB2 0.01 0.07 0.11 -0.04 1.87 2.02 2jnaA19 LYS 59 HB3 -0.00 -0.04 0.01 -0.04 1.79 1.71 2jnaA19 LYS 59 HG2 0.00 0.23 0.09 -0.04 1.46 1.74 2jnaA19 LYS 59 HG3 0.02 -0.06 -0.05 -0.04 1.46 1.32 2jnaA19 LYS 59 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 2jnaA19 LYS 59 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 2jnaA19 LYS 59 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 2jnaA19 LYS 59 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 2jnaA19 LEU 60 H -0.06 0.59 -0.18 -0.55 8.37 8.18 2jnaA19 LEU 60 HA -0.15 0.03 0.46 -0.75 4.35 3.94 2jnaA19 LEU 60 HB2 -0.29 0.11 0.12 -0.04 1.64 1.54 2jnaA19 LEU 60 HB3 -0.69 -0.07 -0.05 -0.04 1.64 0.80 2jnaA19 LEU 60 HG -0.06 0.23 0.03 -0.04 1.64 1.81 2jnaA19 LEU 60 HD13 -0.08 -0.03 -0.13 -0.04 0.93 0.65 2jnaA19 LEU 60 HD23 -0.10 -0.03 -0.10 -0.04 0.89 0.62 2jnaA19 SER 61 H -0.08 0.64 -0.12 -0.55 8.46 8.35 2jnaA19 SER 61 HA -0.04 -0.00 0.38 -0.75 4.49 4.07 2jnaA19 SER 61 HB2 0.00 0.10 0.09 -0.04 3.95 4.10 2jnaA19 SER 61 HB3 0.02 -0.03 0.03 -0.04 3.93 3.91 2jnaA19 GLU 62 H -0.04 0.46 -0.32 -0.55 8.60 8.17 2jnaA19 GLU 62 HA -0.01 0.03 0.42 -0.75 4.29 3.97 2jnaA19 GLU 62 HB2 -0.01 0.08 0.13 -0.04 2.09 2.24 2jnaA19 GLU 62 HB3 -0.02 0.17 0.18 -0.04 1.99 2.27 2jnaA19 GLU 62 HG2 -0.02 -0.00 -0.18 -0.04 2.34 2.11 2jnaA19 GLU 62 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 2jnaA19 LEU 63 H -0.05 0.39 -0.24 -0.55 8.37 7.93 2jnaA19 LEU 63 HA -0.03 0.08 0.50 -0.75 4.35 4.15 2jnaA19 LEU 63 HB2 -0.07 0.09 0.10 -0.04 1.64 1.71 2jnaA19 LEU 63 HB3 -0.05 -0.02 0.01 -0.04 1.64 1.54 2jnaA19 LEU 63 HG -0.04 0.15 0.07 -0.04 1.64 1.78 2jnaA19 LEU 63 HD13 -0.05 -0.03 -0.06 -0.04 0.93 0.76 2jnaA19 LEU 63 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 2jnaA19 ALA 64 H -0.06 0.47 -0.18 -0.55 8.40 8.08 2jnaA19 ALA 64 HA -0.03 0.04 0.32 -0.75 4.34 3.91 2jnaA19 ALA 64 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.35 2jnaA19 ASP 65 H -0.01 0.57 -0.34 -0.55 8.40 8.06 2jnaA19 ASP 65 HA 0.01 0.02 0.42 -0.75 4.63 4.33 2jnaA19 ASP 65 HB2 0.00 0.06 0.12 -0.04 2.71 2.86 2jnaA19 ASP 65 HB3 -0.00 0.16 0.13 -0.04 2.70 2.95 2jnaA19 ALA 66 H -0.01 0.30 -0.30 -0.55 8.40 7.84 2jnaA19 ALA 66 HA -0.01 0.07 0.47 -0.75 4.34 4.12 2jnaA19 ALA 66 HB3 -0.01 0.02 0.10 -0.04 1.41 1.47 2jnaA19 LYS 67 H -0.02 0.17 -0.50 -0.55 8.42 7.53 2jnaA19 LYS 67 HA -0.02 0.14 0.68 -0.75 4.32 4.36 2jnaA19 LYS 67 HB2 -0.03 -0.03 0.06 -0.04 1.87 1.83 2jnaA19 LYS 67 HB3 -0.04 -0.04 -0.06 -0.04 1.79 1.61 2jnaA19 LYS 67 HG2 -0.03 0.04 -0.10 -0.04 1.46 1.33 2jnaA19 LYS 67 HG3 -0.04 -0.09 -0.16 -0.04 1.46 1.13 2jnaA19 LYS 67 HD2 -0.05 0.15 -0.04 -0.04 1.69 1.71 2jnaA19 LYS 67 HD3 -0.03 0.02 0.03 -0.04 1.68 1.66 2jnaA19 LYS 67 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.92 2jnaA19 LYS 67 HE3 -0.03 -0.05 -0.04 -0.04 2.99 2.83 2jnaA19 GLY 68 H -0.00 0.22 -0.40 -0.55 8.43 7.70 2jnaA19 GLY 68 HA2 0.01 0.04 0.33 -0.51 4.01 3.87 2jnaA19 GLY 68 HA3 0.00 -0.00 0.42 -0.51 4.01 3.93 2jnaA19 GLY 69 H 0.01 0.31 -0.06 -0.55 8.43 8.14 2jnaA19 GLY 69 HA2 -0.00 0.13 0.44 -0.51 4.01 4.07 2jnaA19 GLY 69 HA3 0.00 -0.02 0.16 -0.51 4.01 3.64 2jnaA19 LYS 70 H 0.02 0.52 0.35 -0.55 8.42 8.76 2jnaA19 LYS 70 HA 0.09 0.19 0.86 -0.75 4.32 4.71 2jnaA19 LYS 70 HB2 0.11 -0.15 0.17 -0.04 1.87 1.95 2jnaA19 LYS 70 HB3 0.20 0.15 0.19 -0.04 1.79 2.29 2jnaA19 LYS 70 HG2 0.18 -0.06 -0.12 -0.04 1.46 1.42 2jnaA19 LYS 70 HG3 0.24 -0.02 -0.27 -0.04 1.46 1.37 2jnaA19 LYS 70 HD2 0.08 0.08 0.10 -0.04 1.69 1.91 2jnaA19 LYS 70 HD3 0.07 -0.04 0.04 -0.04 1.68 1.71 2jnaA19 LYS 70 HE2 0.03 -0.05 -0.04 -0.04 2.99 2.90 2jnaA19 LYS 70 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.95 2jnaA19 TYR 71 H -0.04 0.46 0.35 -0.55 8.29 8.51 2jnaA19 TYR 71 HA 0.08 0.19 0.64 -0.75 4.56 4.71 2jnaA19 TYR 71 HB2 -0.05 -0.08 0.20 -0.04 3.06 3.09 2jnaA19 TYR 71 HB3 0.01 0.06 -0.18 -0.04 2.98 2.84 2jnaA19 TYR 71 HD2 0.04 0.04 -0.21 -0.04 7.15 6.98 2jnaA19 TYR 71 HE2 0.04 0.08 -0.16 -0.04 6.85 6.77 2jnaA19 TYR 72 H 0.02 0.20 0.12 -0.55 8.29 8.08 2jnaA19 TYR 72 HA -0.05 0.29 0.90 -0.75 4.56 4.95 2jnaA19 TYR 72 HB2 0.03 -0.03 -0.21 -0.04 3.06 2.82 2jnaA19 TYR 72 HB3 0.01 0.08 -0.27 -0.04 2.98 2.76 2jnaA19 TYR 72 HD2 0.06 -0.02 -0.23 -0.04 7.15 6.91 2jnaA19 TYR 72 HE2 0.05 0.02 -0.07 -0.04 6.85 6.80 2jnaA19 HIS 73 H 0.28 0.88 0.24 -0.55 8.41 9.26 2jnaA19 HIS 73 HA 0.13 0.18 0.95 -0.75 4.63 5.13 2jnaA19 HIS 73 HB2 0.34 0.03 0.03 -0.04 3.26 3.62 2jnaA19 HIS 73 HB3 0.22 -0.02 0.21 -0.04 3.20 3.57 2jnaA19 HIS 73 HD2 0.05 0.18 0.09 -0.04 6.97 7.24 2jnaA19 HIS 73 HE1 0.05 0.02 -0.04 -0.04 7.75 7.74 2jnaA19 ILE 74 H -0.00 0.23 0.07 -0.55 8.25 8.00 2jnaA19 ILE 74 HA 0.09 -0.01 0.61 -0.75 4.18 4.12 2jnaA19 ILE 74 HB 0.04 0.03 0.10 -0.04 1.89 2.01 2jnaA19 ILE 74 HG12 0.18 -0.01 -0.18 -0.04 1.49 1.43 2jnaA19 ILE 74 HG13 0.35 0.02 -0.09 -0.04 1.21 1.45 2jnaA19 ILE 74 HG23 0.06 0.02 -0.29 -0.04 0.93 0.69 2jnaA19 ILE 74 HD13 0.22 0.01 -0.09 -0.04 0.88 0.97 2jnaA19 ILE 75 H 0.06 0.37 0.45 -0.55 8.25 8.58 2jnaA19 ILE 75 HA 0.04 0.15 0.77 -0.75 4.18 4.38 2jnaA19 ILE 75 HB 0.08 0.01 0.05 -0.04 1.89 1.98 2jnaA19 ILE 75 HG12 0.08 -0.01 0.08 -0.04 1.49 1.59 2jnaA19 ILE 75 HG13 0.04 0.03 0.06 -0.04 1.21 1.30 2jnaA19 ILE 75 HG23 0.22 0.02 -0.01 -0.04 0.93 1.12 2jnaA19 ILE 75 HD13 0.05 -0.01 -0.05 -0.04 0.88 0.83 2jnaA19 ALA 76 H 0.02 0.38 0.20 -0.55 8.40 8.45 2jnaA19 ALA 76 HA 0.02 0.17 0.83 -0.75 4.34 4.60 2jnaA19 ALA 76 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.38 2jnaA19 ALA 77 H 0.04 0.25 0.01 -0.55 8.40 8.15 2jnaA19 ALA 77 HA -0.13 0.20 1.05 -0.75 4.34 4.70 2jnaA19 ALA 77 HB3 0.26 0.00 0.06 -0.04 1.41 1.69 2jnaA19 ARG 78 H -0.19 0.71 0.13 -0.55 8.46 8.56 2jnaA19 ARG 78 HA 0.05 0.11 0.52 -0.75 4.34 4.26 2jnaA19 ARG 78 HB2 0.03 0.07 -0.07 -0.04 1.90 1.88 2jnaA19 ARG 78 HB3 -0.01 -0.02 -0.05 -0.04 1.80 1.68 2jnaA19 ARG 78 HG2 -0.13 0.25 0.19 -0.04 1.67 1.93 2jnaA19 ARG 78 HG3 -0.05 -0.11 0.05 -0.04 1.67 1.52 2jnaA19 ARG 78 HD2 -0.07 -0.02 -0.03 -0.04 3.22 3.05 2jnaA19 ARG 78 HD3 0.01 0.03 -0.06 -0.04 3.22 3.17 2jnaA19 GLU 79 H 0.11 0.22 0.21 -0.55 8.60 8.59 2jnaA19 GLU 79 HA 0.23 0.09 0.74 -0.75 4.29 4.60 2jnaA19 GLU 79 HB2 0.13 0.03 0.15 -0.04 2.09 2.37 2jnaA19 GLU 79 HB3 0.08 0.01 0.25 -0.04 1.99 2.29 2jnaA19 GLU 79 HG2 0.06 -0.12 -0.05 -0.04 2.34 2.20 2jnaA19 GLU 79 HG3 0.09 0.08 0.06 -0.04 2.34 2.53 2jnaA19 HIS 80 H 0.19 0.45 0.30 -0.55 8.41 8.80 2jnaA19 HIS 80 HA 0.01 0.12 0.50 -0.75 4.63 4.52 2jnaA19 HIS 80 HB2 -0.02 -0.02 -0.05 -0.04 3.26 3.14 2jnaA19 HIS 80 HB3 0.01 -0.05 -0.10 -0.04 3.20 3.01 2jnaA19 HIS 80 HD2 -0.01 0.01 -0.03 -0.04 6.97 6.89 2jnaA19 HIS 80 HE1 -0.00 -0.00 0.00 -0.04 7.75 7.71 2jnaA19 GLY 81 H 0.07 0.05 -0.62 -0.55 8.43 7.39 2jnaA19 GLY 81 HA2 0.00 0.02 0.28 -0.51 4.01 3.80 2jnaA19 GLY 81 HA3 -0.04 0.21 0.84 -0.51 4.01 4.52 2jnaA19 PRO 82 HA 0.04 0.11 0.58 -0.51 4.44 4.66 2jnaA19 PRO 82 HB2 0.04 -0.02 0.08 -0.04 2.28 2.33 2jnaA19 PRO 82 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 2jnaA19 PRO 82 HG2 0.06 0.04 -0.01 -0.04 2.03 2.07 2jnaA19 PRO 82 HG3 0.02 0.03 0.07 -0.04 2.03 2.12 2jnaA19 PRO 82 HD2 -0.01 0.43 0.31 -0.04 3.68 4.36 2jnaA19 PRO 82 HD3 -0.01 0.09 0.20 -0.04 3.65 3.89 2jnaA19 ASN 83 H 0.11 0.12 -0.69 -0.55 8.53 7.53 2jnaA19 ASN 83 HA 0.11 0.19 0.95 -0.75 4.76 5.25 2jnaA19 ASN 83 HB2 0.25 -0.02 -0.09 -0.04 2.88 2.99 2jnaA19 ASN 83 HB3 0.06 0.06 -0.04 -0.04 2.79 2.84 2jnaA19 ASN 83 HD21 0.08 -0.01 -0.10 -0.04 7.03 6.97 2jnaA19 ASN 83 HD22 0.19 0.01 -0.08 -0.04 7.74 7.82 2jnaA19 PHE 84 H 0.16 0.75 0.17 -0.55 8.34 8.86 2jnaA19 PHE 84 HA 0.04 0.13 0.96 -0.75 4.62 4.99 2jnaA19 PHE 84 HB2 0.02 0.06 -0.16 -0.04 3.15 3.03 2jnaA19 PHE 84 HB3 0.01 -0.05 -0.02 -0.04 3.06 2.96 2jnaA19 PHE 84 HD2 0.01 -0.01 -0.19 -0.04 7.28 7.04 2jnaA19 PHE 84 HE2 0.01 0.02 -0.21 -0.04 7.38 7.15 2jnaA19 PHE 84 HZ 0.01 -0.03 -0.13 -0.04 7.32 7.14 2jnaA19 GLU 85 H -0.34 0.68 0.22 -0.55 8.60 8.62 2jnaA19 GLU 85 HA -0.32 0.49 1.23 -0.75 4.29 4.94 2jnaA19 GLU 85 HB2 -0.19 -0.02 0.18 -0.04 2.09 2.02 2jnaA19 GLU 85 HB3 -0.20 0.01 -0.04 -0.04 1.99 1.73 2jnaA19 GLU 85 HG2 -0.19 -0.01 -0.09 -0.04 2.34 2.01 2jnaA19 GLU 85 HG3 -0.16 -0.06 -0.19 -0.04 2.34 1.89 2jnaA19 ALA 86 H -0.38 0.60 0.32 -0.55 8.40 8.39 2jnaA19 ALA 86 HA -0.33 0.12 0.96 -0.75 4.34 4.34 2jnaA19 ALA 86 HB3 -0.08 -0.01 0.05 -0.04 1.41 1.33 2jnaA19 VAL 87 H -0.09 0.71 0.37 -0.55 8.24 8.68 2jnaA19 VAL 87 HA -0.05 0.35 1.15 -0.75 4.13 4.83 2jnaA19 VAL 87 HB -0.02 -0.09 0.30 -0.04 2.12 2.27 2jnaA19 VAL 87 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 2jnaA19 VAL 87 HG23 -0.07 0.03 -0.09 -0.04 0.95 0.77 2jnaA19 ALA 88 H -0.01 0.73 0.30 -0.55 8.40 8.88 2jnaA19 ALA 88 HA 0.09 0.04 1.00 -0.75 4.34 4.72 2jnaA19 ALA 88 HB3 0.10 -0.00 -0.22 -0.04 1.41 1.25 2jnaA19 GLU 89 H 0.18 0.69 0.18 -0.55 8.60 9.10 2jnaA19 GLU 89 HA 0.01 0.10 0.80 -0.75 4.29 4.45 2jnaA19 GLU 89 HB2 0.33 0.04 0.24 -0.04 2.09 2.66 2jnaA19 GLU 89 HB3 0.29 0.02 -0.03 -0.04 1.99 2.22 2jnaA19 GLU 89 HG2 0.14 -0.05 -0.01 -0.04 2.34 2.37 2jnaA19 GLU 89 HG3 0.21 0.01 0.01 -0.04 2.34 2.53 2jnaA19 VAL 90 H -0.11 0.40 0.18 -0.55 8.24 8.16 2jnaA19 VAL 90 HA -0.08 0.17 1.05 -0.75 4.13 4.52 2jnaA19 VAL 90 HB -0.10 0.24 0.11 -0.04 2.12 2.33 2jnaA19 VAL 90 HG13 -0.04 0.02 -0.07 -0.04 0.97 0.83 2jnaA19 VAL 90 HG23 -0.01 -0.02 -0.13 -0.04 0.95 0.75 2jnaA19 TYR 91 H -0.41 0.36 0.30 -0.55 8.29 7.99 2jnaA19 TYR 91 HA -0.13 0.18 1.08 -0.75 4.56 4.94 2jnaA19 TYR 91 HB2 -0.68 -0.10 -0.03 -0.04 3.06 2.21 2jnaA19 TYR 91 HB3 -0.01 0.11 0.00 -0.04 2.98 3.04 2jnaA19 TYR 91 HD2 -0.10 0.03 -0.51 -0.04 7.15 6.52 2jnaA19 TYR 91 HE2 -0.00 0.03 -0.16 -0.04 6.85 6.68 2jnaA19 ASN 92 H 0.09 0.79 0.35 -0.55 8.53 9.21 2jnaA19 ASN 92 HA 0.08 0.03 0.97 -0.75 4.76 5.09 2jnaA19 ASN 92 HB2 0.02 0.08 0.01 -0.04 2.88 2.95 2jnaA19 ASN 92 HB3 0.04 0.07 0.05 -0.04 2.79 2.92 2jnaA19 ASN 92 HD21 0.03 -0.04 0.02 -0.04 7.03 6.99 2jnaA19 ASN 92 HD22 0.04 0.00 -0.08 -0.04 7.74 7.66 2jnaA19 ASP 93 H 0.08 0.15 0.12 -0.55 8.40 8.20 2jnaA19 ASP 93 HA 0.07 0.05 0.41 -0.75 4.63 4.41 2jnaA19 ASP 93 HB2 0.05 0.00 0.05 -0.04 2.71 2.77 2jnaA19 ASP 93 HB3 0.04 0.04 -0.06 -0.04 2.70 2.69 2jnaA19 ALA 94 H 0.06 0.12 0.05 -0.55 8.40 8.08 2jnaA19 ALA 94 HA 0.02 0.13 0.46 -0.75 4.34 4.20 2jnaA19 ALA 94 HB3 0.13 0.01 0.09 -0.04 1.41 1.60 2jnaA19 THR 95 H 0.05 0.62 -0.26 -0.55 8.28 8.15 2jnaA19 THR 95 HA -0.00 0.34 0.51 -0.75 4.39 4.49 2jnaA19 THR 95 HB 0.02 -0.19 0.05 -0.04 4.32 4.15 2jnaA19 THR 95 HG23 -0.15 0.06 0.06 -0.04 1.22 1.14 2jnaA19 LYS 96 H 0.02 0.10 0.04 -0.55 8.42 8.03 2jnaA19 LYS 96 HA 0.02 0.03 0.37 -0.75 4.32 3.99 2jnaA19 LYS 96 HB2 0.07 0.07 -0.06 -0.04 1.87 1.90 2jnaA19 LYS 96 HB3 0.04 0.07 0.13 -0.04 1.79 1.98 2jnaA19 LYS 96 HG2 0.02 -0.00 0.08 -0.04 1.46 1.52 2jnaA19 LYS 96 HG3 0.04 -0.07 0.01 -0.04 1.46 1.39 2jnaA19 LYS 96 HD2 0.02 -0.00 0.00 -0.04 1.69 1.67 2jnaA19 LYS 96 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 2jnaA19 LYS 96 HE2 0.02 -0.08 0.04 -0.04 2.99 2.93 2jnaA19 LYS 96 HE3 0.02 -0.03 0.07 -0.04 2.99 3.01 2jnaA19 LEU 97 H 0.10 0.21 0.24 -0.55 8.37 8.37 2jnaA19 LEU 97 HA -0.02 0.06 0.56 -0.75 4.35 4.20 2jnaA19 LEU 97 HB2 0.08 0.04 0.21 -0.04 1.64 1.93 2jnaA19 LEU 97 HB3 -0.02 0.01 0.12 -0.04 1.64 1.70 2jnaA19 LEU 97 HG 0.03 -0.04 0.05 -0.04 1.64 1.64 2jnaA19 LEU 97 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 2jnaA19 LEU 97 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 2jnaA19 GLU 98 H -0.07 0.38 -0.04 -0.55 8.60 8.32 2jnaA19 GLU 98 HA -0.13 -0.04 0.26 -0.75 4.29 3.63 2jnaA19 GLU 98 HB2 -0.21 0.14 -0.04 -0.04 2.09 1.93 2jnaA19 GLU 98 HB3 -0.12 -0.03 0.05 -0.04 1.99 1.86 2jnaA19 GLU 98 HG2 -0.05 0.00 0.02 -0.04 2.34 2.27 2jnaA19 GLU 98 HG3 -0.07 -0.05 -0.16 -0.04 2.34 2.02 2jnaA19 HIS 99 H -0.19 0.09 -0.15 -0.55 8.41 7.61 2jnaA19 HIS 99 HA -0.02 0.09 0.58 -0.75 4.63 4.53 2jnaA19 HIS 99 HB2 -0.05 -0.02 -0.27 -0.04 3.26 2.89 2jnaA19 HIS 99 HB3 0.01 -0.00 -0.29 -0.04 3.20 2.88 2jnaA19 HIS 99 HD2 0.01 -0.08 0.04 -0.04 6.97 6.89 2jnaA19 HIS 99 HE1 0.00 -0.11 0.01 -0.04 7.75 7.61 2jnaA19 HIS 100 H 0.17 0.23 -0.01 -0.55 8.41 8.25 2jnaA19 HIS 100 HA 0.15 0.19 0.55 -0.75 4.63 4.76 2jnaA19 HIS 100 HB2 0.09 -0.01 0.12 -0.04 3.26 3.42 2jnaA19 HIS 100 HB3 0.10 -0.05 0.07 -0.04 3.20 3.28 2jnaA19 HIS 100 HD2 0.04 -0.02 -0.11 -0.04 6.97 6.84 2jnaA19 HIS 100 HE1 0.03 -0.04 0.03 -0.04 7.75 7.72 2jnaA19 HIS 101 H 0.30 0.27 -0.03 -0.55 8.41 8.41 2jnaA19 HIS 101 HA 0.18 0.18 0.91 -0.75 4.63 5.15 2jnaA19 HIS 101 HB2 0.15 -0.01 -0.06 -0.04 3.26 3.30 2jnaA19 HIS 101 HB3 0.17 0.15 0.25 -0.04 3.20 3.72 2jnaA19 HIS 101 HD2 0.11 -0.01 0.02 -0.04 6.97 7.05 2jnaA19 HIS 101 HE1 0.05 0.10 -0.03 -0.04 7.75 7.83 2jnaA19 HIS 102 H 0.24 0.19 -0.12 -0.55 8.41 8.17 2jnaA19 HIS 102 HA 0.15 0.11 0.71 -0.75 4.63 4.85 2jnaA19 HIS 102 HB2 0.06 0.01 0.04 -0.04 3.26 3.34 2jnaA19 HIS 102 HB3 0.04 0.00 0.13 -0.04 3.20 3.33 2jnaA19 HIS 102 HD2 0.11 0.02 -0.03 -0.04 6.97 7.03 2jnaA19 HIS 102 HE1 -0.39 -0.03 -0.08 -0.04 7.75 7.21 2jnaA19 HIS 103 H 0.20 0.27 0.19 -0.55 8.41 8.53 2jnaA19 HIS 103 HA -0.18 0.08 0.69 -0.75 4.63 4.46 2jnaA19 HIS 103 HB2 -0.38 0.21 0.05 -0.04 3.26 3.10 2jnaA19 HIS 103 HB3 -0.39 -0.03 0.06 -0.04 3.20 2.80 2jnaA19 HIS 103 HD2 -0.12 0.11 0.02 -0.04 6.97 6.94 2jnaA19 HIS 103 HE1 -0.11 -0.03 -0.03 -0.04 7.75 7.53 2jnaA19 HIS 104 H -0.59 0.21 0.07 -0.55 8.41 7.55 2jnaA19 HIS 104 HA -0.10 0.16 0.39 -0.75 4.63 4.34 2jnaA19 HIS 104 HB2 -0.10 -0.01 0.03 -0.04 3.26 3.14 2jnaA19 HIS 104 HB3 -0.38 0.10 -0.22 -0.04 3.20 2.65 2jnaA19 HIS 104 HD2 -0.44 0.24 -0.09 -0.04 6.97 6.64 2jnaA19 HIS 104 HE1 -0.03 -0.01 -0.00 -0.04 7.75 7.66