============================================================================= 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 -8.333 -4.720 11.152 -99.200 -91.000 HIS 32 0.900 -27.135 -26.777 26.598 -99.200 -91.000 PHE 33 1.000 -23.368 -24.936 23.326 -99.200 -91.000 TYR 71 0.840 -13.482 -21.139 23.797 -99.200 -91.000 TYR 72 0.840 -9.161 -18.059 31.342 -99.200 -91.000 HIS 73 0.900 -15.666 -22.342 34.124 -99.200 -91.000 HIS 80 0.900 -1.511 -22.552 50.570 -99.200 -91.000 PHE 84 1.000 -3.643 -15.474 42.549 -99.200 -91.000 TYR 91 0.840 -13.384 -27.599 30.369 -99.200 -91.000 HIS 99 0.900 -14.065 -17.741 12.253 -99.200 -91.000 HIS 100 0.900 -7.636 -18.556 11.524 -99.200 -91.000 HIS 101 0.900 -10.569 -26.162 5.351 -99.200 -91.000 HIS 102 0.900 -3.539 -27.085 4.805 -99.200 -91.000 HIS 103 0.900 -0.128 -23.725 10.510 -99.200 -91.000 HIS 104 0.900 -0.222 -32.003 9.953 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jnaA1 MET 1 HA -0.00 -0.02 0.15 -0.75 4.52 3.90 2jnaA1 MET 1 HB2 -0.00 0.00 0.04 -0.04 2.15 2.15 2jnaA1 MET 1 HB3 -0.00 -0.03 -0.01 -0.04 2.03 1.96 2jnaA1 MET 1 HG2 -0.00 -0.01 -0.15 -0.04 2.63 2.42 2jnaA1 MET 1 HG3 -0.00 -0.00 0.04 -0.04 2.56 2.55 2jnaA1 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 2jnaA1 LYS 2 H -0.00 0.23 0.04 -0.55 8.42 8.13 2jnaA1 LYS 2 HA -0.00 0.07 0.63 -0.75 4.32 4.27 2jnaA1 LYS 2 HB2 -0.00 -0.00 0.18 -0.04 1.87 2.01 2jnaA1 LYS 2 HB3 -0.00 -0.00 0.01 -0.04 1.79 1.76 2jnaA1 LYS 2 HG2 -0.00 0.02 -0.03 -0.04 1.46 1.41 2jnaA1 LYS 2 HG3 -0.00 0.00 0.03 -0.04 1.46 1.45 2jnaA1 LYS 2 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.67 2jnaA1 LYS 2 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.63 2jnaA1 LYS 2 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 2jnaA1 LYS 2 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2jnaA1 LYS 3 H -0.00 0.24 0.17 -0.55 8.42 8.28 2jnaA1 LYS 3 HA -0.00 0.11 0.62 -0.75 4.32 4.30 2jnaA1 LYS 3 HB2 -0.00 -0.01 0.18 -0.04 1.87 2.00 2jnaA1 LYS 3 HB3 -0.00 -0.03 -0.02 -0.04 1.79 1.70 2jnaA1 LYS 3 HG2 -0.00 0.00 -0.12 -0.04 1.46 1.30 2jnaA1 LYS 3 HG3 -0.00 0.18 -0.14 -0.04 1.46 1.46 2jnaA1 LYS 3 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 2jnaA1 LYS 3 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 2jnaA1 LYS 3 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2jnaA1 LYS 3 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.90 2jnaA1 ARG 4 H -0.00 0.29 0.11 -0.55 8.46 8.30 2jnaA1 ARG 4 HA -0.00 0.16 0.88 -0.75 4.34 4.63 2jnaA1 ARG 4 HB2 -0.00 -0.01 0.11 -0.04 1.90 1.95 2jnaA1 ARG 4 HB3 -0.00 0.01 -0.04 -0.04 1.80 1.73 2jnaA1 ARG 4 HG2 -0.00 0.08 -0.27 -0.04 1.67 1.43 2jnaA1 ARG 4 HG3 -0.00 0.05 -0.36 -0.04 1.67 1.32 2jnaA1 ARG 4 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.11 2jnaA1 ARG 4 HD3 -0.00 -0.00 -0.06 -0.04 3.22 3.12 2jnaA1 ILE 5 H -0.00 0.18 0.00 -0.55 8.25 7.88 2jnaA1 ILE 5 HA -0.00 0.09 0.63 -0.75 4.18 4.14 2jnaA1 ILE 5 HB -0.00 0.04 0.07 -0.04 1.89 1.96 2jnaA1 ILE 5 HG12 -0.00 0.02 0.05 -0.04 1.49 1.52 2jnaA1 ILE 5 HG13 -0.00 -0.03 0.11 -0.04 1.21 1.25 2jnaA1 ILE 5 HG23 -0.00 0.01 0.00 -0.04 0.93 0.90 2jnaA1 ILE 5 HD13 0.00 -0.00 0.09 -0.04 0.88 0.93 2jnaA1 ILE 6 H -0.00 0.28 0.30 -0.55 8.25 8.27 2jnaA1 ILE 6 HA -0.00 0.17 0.82 -0.75 4.18 4.42 2jnaA1 ILE 6 HB -0.00 -0.16 0.13 -0.04 1.89 1.81 2jnaA1 ILE 6 HG12 -0.00 0.26 0.08 -0.04 1.49 1.78 2jnaA1 ILE 6 HG13 -0.00 -0.00 -0.17 -0.04 1.21 1.00 2jnaA1 ILE 6 HG23 -0.00 -0.01 -0.30 -0.04 0.93 0.58 2jnaA1 ILE 6 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.81 2jnaA1 ALA 7 H -0.00 0.08 0.08 -0.55 8.40 8.01 2jnaA1 ALA 7 HA -0.00 -0.06 0.39 -0.75 4.34 3.92 2jnaA1 ALA 7 HB3 -0.00 0.06 0.02 -0.04 1.41 1.44 2jnaA1 ALA 8 H -0.00 0.15 0.05 -0.55 8.40 8.05 2jnaA1 ALA 8 HA 0.00 0.17 0.75 -0.75 4.34 4.50 2jnaA1 ALA 8 HB3 0.00 0.03 -0.07 -0.04 1.41 1.33 2jnaA1 ALA 9 H 0.00 0.26 0.06 -0.55 8.40 8.18 2jnaA1 ALA 9 HA 0.00 0.16 0.98 -0.75 4.34 4.73 2jnaA1 ALA 9 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 2jnaA1 LEU 10 H 0.00 0.22 0.07 -0.55 8.37 8.11 2jnaA1 LEU 10 HA 0.00 0.23 0.74 -0.75 4.35 4.57 2jnaA1 LEU 10 HB2 0.00 -0.00 0.09 -0.04 1.64 1.69 2jnaA1 LEU 10 HB3 0.00 0.02 0.17 -0.04 1.64 1.79 2jnaA1 LEU 10 HG 0.00 0.01 -0.02 -0.04 1.64 1.59 2jnaA1 LEU 10 HD13 0.00 0.03 -0.09 -0.04 0.93 0.83 2jnaA1 LEU 10 HD23 0.00 -0.04 -0.25 -0.04 0.89 0.56 2jnaA1 LEU 11 H 0.00 0.07 -0.54 -0.55 8.37 7.36 2jnaA1 LEU 11 HA 0.00 0.05 0.42 -0.75 4.35 4.07 2jnaA1 LEU 11 HB2 0.00 0.01 0.05 -0.04 1.64 1.66 2jnaA1 LEU 11 HB3 0.00 0.05 -0.04 -0.04 1.64 1.60 2jnaA1 LEU 11 HG 0.00 -0.11 -0.00 -0.04 1.64 1.48 2jnaA1 LEU 11 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 2jnaA1 LEU 11 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 2jnaA1 ALA 12 H 0.00 0.24 0.25 -0.55 8.40 8.35 2jnaA1 ALA 12 HA 0.00 0.07 0.74 -0.75 4.34 4.41 2jnaA1 ALA 12 HB3 0.01 0.02 -0.06 -0.04 1.41 1.33 2jnaA1 THR 13 H 0.00 0.11 0.06 -0.55 8.28 7.90 2jnaA1 THR 13 HA 0.01 -0.05 0.38 -0.75 4.39 3.97 2jnaA1 THR 13 HB 0.02 0.24 0.24 -0.04 4.32 4.77 2jnaA1 THR 13 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 2jnaA1 VAL 14 H -0.01 0.14 -0.02 -0.55 8.24 7.80 2jnaA1 VAL 14 HA -0.01 0.15 0.52 -0.75 4.13 4.05 2jnaA1 VAL 14 HB -0.01 0.11 -0.07 -0.04 2.12 2.11 2jnaA1 VAL 14 HG13 -0.02 -0.02 0.02 -0.04 0.97 0.92 2jnaA1 VAL 14 HG23 -0.02 0.00 -0.08 -0.04 0.95 0.81 2jnaA1 ALA 15 H -0.01 0.21 0.00 -0.55 8.40 8.05 2jnaA1 ALA 15 HA -0.21 0.13 0.65 -0.75 4.34 4.15 2jnaA1 ALA 15 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 2jnaA1 SER 16 H -0.35 0.23 0.12 -0.55 8.46 7.92 2jnaA1 SER 16 HA -0.09 0.15 0.84 -0.75 4.49 4.64 2jnaA1 SER 16 HB2 -0.04 0.04 0.05 -0.04 3.95 3.97 2jnaA1 SER 16 HB3 -0.06 0.03 -0.02 -0.04 3.93 3.84 2jnaA1 PHE 17 H 0.03 0.20 -0.06 -0.55 8.34 7.96 2jnaA1 PHE 17 HA 0.02 0.27 0.96 -0.75 4.62 5.11 2jnaA1 PHE 17 HB2 0.01 -0.08 0.17 -0.04 3.15 3.21 2jnaA1 PHE 17 HB3 0.01 -0.01 0.07 -0.04 3.06 3.09 2jnaA1 PHE 17 HD2 0.01 0.04 -0.03 -0.04 7.28 7.26 2jnaA1 PHE 17 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 2jnaA1 PHE 17 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 2jnaA1 SER 18 H 0.21 0.13 0.12 -0.55 8.46 8.36 2jnaA1 SER 18 HA 0.06 0.03 0.27 -0.75 4.49 4.10 2jnaA1 SER 18 HB2 0.01 0.20 -0.13 -0.04 3.95 3.98 2jnaA1 SER 18 HB3 -0.01 0.00 0.17 -0.04 3.93 4.04 2jnaA1 THR 19 H 0.12 -0.05 -0.58 -0.55 8.28 7.22 2jnaA1 THR 19 HA 0.03 0.12 0.53 -0.75 4.39 4.31 2jnaA1 THR 19 HB 0.04 -0.05 0.16 -0.04 4.32 4.43 2jnaA1 THR 19 HG23 0.03 0.02 -0.02 -0.04 1.22 1.21 2jnaA1 LEU 20 H 0.01 0.27 0.18 -0.55 8.37 8.28 2jnaA1 LEU 20 HA 0.00 0.14 0.67 -0.75 4.35 4.41 2jnaA1 LEU 20 HB2 -0.00 0.06 0.06 -0.04 1.64 1.72 2jnaA1 LEU 20 HB3 0.00 -0.06 0.20 -0.04 1.64 1.73 2jnaA1 LEU 20 HG 0.00 0.14 -0.19 -0.04 1.64 1.56 2jnaA1 LEU 20 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 2jnaA1 LEU 20 HD23 0.01 0.00 -0.19 -0.04 0.89 0.67 2jnaA1 ALA 21 H 0.00 0.23 0.19 -0.55 8.40 8.28 2jnaA1 ALA 21 HA 0.01 0.15 0.74 -0.75 4.34 4.48 2jnaA1 ALA 21 HB3 0.01 0.00 -0.00 -0.04 1.41 1.38 2jnaA1 ALA 22 H 0.02 0.07 0.07 -0.55 8.40 8.01 2jnaA1 ALA 22 HA 0.02 -0.07 0.41 -0.75 4.34 3.95 2jnaA1 ALA 22 HB3 0.01 0.07 0.12 -0.04 1.41 1.57 2jnaA1 GLU 23 H 0.00 0.07 0.05 -0.55 8.60 8.18 2jnaA1 GLU 23 HA 0.01 0.22 0.71 -0.75 4.29 4.47 2jnaA1 GLU 23 HB2 0.01 0.03 -0.34 -0.04 2.09 1.76 2jnaA1 GLU 23 HB3 0.02 -0.01 0.09 -0.04 1.99 2.05 2jnaA1 GLU 23 HG2 0.07 0.04 0.02 -0.04 2.34 2.42 2jnaA1 GLU 23 HG3 0.13 -0.05 0.09 -0.04 2.34 2.48 2jnaA1 GLN 24 H 0.13 0.10 0.10 -0.55 8.47 8.24 2jnaA1 GLN 24 HA 0.16 -0.02 0.43 -0.75 4.36 4.18 2jnaA1 GLN 24 HB2 -0.28 -0.08 -0.09 -0.04 2.15 1.65 2jnaA1 GLN 24 HB3 -0.10 0.25 0.11 -0.04 2.02 2.24 2jnaA1 GLN 24 HG2 -0.14 -0.08 0.29 -0.04 2.40 2.43 2jnaA1 GLN 24 HG3 -0.79 -0.13 0.09 -0.04 2.39 1.52 2jnaA1 GLN 24 HE21 0.22 -0.11 0.01 -0.04 6.97 7.05 2jnaA1 GLN 24 HE22 0.15 -0.09 -0.00 -0.04 7.69 7.71 2jnaA1 VAL 25 H -0.07 0.19 0.17 -0.55 8.24 7.99 2jnaA1 VAL 25 HA -0.19 0.18 0.93 -0.75 4.13 4.29 2jnaA1 VAL 25 HB -0.30 -0.05 -0.01 -0.04 2.12 1.72 2jnaA1 VAL 25 HG13 -0.82 -0.00 -0.17 -0.04 0.97 -0.06 2jnaA1 VAL 25 HG23 -0.23 0.00 -0.13 -0.04 0.95 0.56 2jnaA1 SER 26 H -0.14 0.06 0.11 -0.55 8.46 7.95 2jnaA1 SER 26 HA -0.08 0.30 0.74 -0.75 4.49 4.69 2jnaA1 SER 26 HB2 0.02 0.14 0.04 -0.04 3.95 4.11 2jnaA1 SER 26 HB3 -0.04 -0.08 0.11 -0.04 3.93 3.87 2jnaA1 LYS 27 H -0.05 0.20 0.16 -0.55 8.42 8.18 2jnaA1 LYS 27 HA -0.38 0.15 0.31 -0.75 4.32 3.64 2jnaA1 LYS 27 HB2 0.15 0.08 0.12 -0.04 1.87 2.19 2jnaA1 LYS 27 HB3 0.02 -0.03 0.15 -0.04 1.79 1.89 2jnaA1 LYS 27 HG2 0.04 0.05 -0.01 -0.04 1.46 1.49 2jnaA1 LYS 27 HG3 -0.02 -0.01 -0.22 -0.04 1.46 1.16 2jnaA1 LYS 27 HD2 -0.05 -0.04 0.05 -0.04 1.69 1.60 2jnaA1 LYS 27 HD3 0.10 0.04 0.01 -0.04 1.68 1.79 2jnaA1 LYS 27 HE2 0.03 0.03 -0.01 -0.04 2.99 2.99 2jnaA1 LYS 27 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2jnaA1 GLN 28 H -0.06 0.07 -0.06 -0.55 8.47 7.88 2jnaA1 GLN 28 HA -0.01 0.15 0.29 -0.75 4.36 4.04 2jnaA1 GLN 28 HB2 -0.01 0.08 -0.05 -0.04 2.15 2.13 2jnaA1 GLN 28 HB3 -0.00 0.08 0.07 -0.04 2.02 2.13 2jnaA1 GLN 28 HG2 -0.03 -0.18 0.05 -0.04 2.40 2.19 2jnaA1 GLN 28 HG3 -0.02 0.11 0.01 -0.04 2.39 2.45 2jnaA1 GLN 28 HE21 -0.00 0.06 0.02 -0.04 6.97 7.01 2jnaA1 GLN 28 HE22 0.01 0.04 0.03 -0.04 7.69 7.73 2jnaA1 GLU 29 H -0.06 0.04 -0.25 -0.55 8.60 7.79 2jnaA1 GLU 29 HA 0.26 0.10 0.40 -0.75 4.29 4.29 2jnaA1 GLU 29 HB2 -0.13 0.05 -0.01 -0.04 2.09 1.96 2jnaA1 GLU 29 HB3 -0.02 0.06 0.01 -0.04 1.99 1.99 2jnaA1 GLU 29 HG2 -0.10 0.09 0.02 -0.04 2.34 2.31 2jnaA1 GLU 29 HG3 0.04 0.03 0.00 -0.04 2.34 2.37 2jnaA1 ILE 30 H -0.17 0.31 -0.33 -0.55 8.25 7.50 2jnaA1 ILE 30 HA -0.15 -0.03 0.33 -0.75 4.18 3.57 2jnaA1 ILE 30 HB -0.31 0.15 0.12 -0.04 1.89 1.81 2jnaA1 ILE 30 HG12 -0.70 -0.07 -0.12 -0.04 1.49 0.56 2jnaA1 ILE 30 HG13 -0.45 0.19 -0.04 -0.04 1.21 0.87 2jnaA1 ILE 30 HG23 -0.43 0.00 -0.16 -0.04 0.93 0.30 2jnaA1 ILE 30 HD13 -0.93 -0.01 -0.20 -0.04 0.88 -0.30 2jnaA1 SER 31 H -0.07 0.48 -0.11 -0.55 8.46 8.22 2jnaA1 SER 31 HA -0.03 0.08 0.43 -0.75 4.49 4.21 2jnaA1 SER 31 HB2 -0.03 -0.02 0.09 -0.04 3.95 3.94 2jnaA1 SER 31 HB3 -0.02 0.03 0.06 -0.04 3.93 3.96 2jnaA1 HIS 32 H 0.07 0.21 -0.43 -0.55 8.41 7.73 2jnaA1 HIS 32 HA -0.13 0.10 0.50 -0.75 4.63 4.35 2jnaA1 HIS 32 HB2 -0.12 0.18 0.11 -0.04 3.26 3.39 2jnaA1 HIS 32 HB3 -0.30 -0.09 0.14 -0.04 3.20 2.92 2jnaA1 HIS 32 HD2 -0.12 -0.03 -0.02 -0.04 6.97 6.75 2jnaA1 HIS 32 HE1 -0.27 -0.01 -0.03 -0.04 7.75 7.40 2jnaA1 PHE 33 H 0.25 0.61 0.15 -0.55 8.34 8.79 2jnaA1 PHE 33 HA 0.07 0.09 0.43 -0.75 4.62 4.46 2jnaA1 PHE 33 HB2 -0.03 0.05 0.02 -0.04 3.15 3.14 2jnaA1 PHE 33 HB3 0.00 -0.02 0.05 -0.04 3.06 3.05 2jnaA1 PHE 33 HD2 -0.02 0.05 0.09 -0.04 7.28 7.36 2jnaA1 PHE 33 HE2 -0.09 -0.03 -0.01 -0.04 7.38 7.21 2jnaA1 PHE 33 HZ -0.11 -0.00 -0.02 -0.04 7.32 7.14 2jnaA1 LYS 34 H 0.08 0.10 -0.61 -0.55 8.42 7.43 2jnaA1 LYS 34 HA 0.04 0.13 0.35 -0.75 4.32 4.09 2jnaA1 LYS 34 HB2 0.05 0.15 0.22 -0.04 1.87 2.24 2jnaA1 LYS 34 HB3 0.04 -0.06 0.11 -0.04 1.79 1.84 2jnaA1 LYS 34 HG2 -0.01 0.11 -0.33 -0.04 1.46 1.18 2jnaA1 LYS 34 HG3 -0.00 -0.07 -0.04 -0.04 1.46 1.30 2jnaA1 LYS 34 HD2 -0.00 0.07 0.00 -0.04 1.69 1.72 2jnaA1 LYS 34 HD3 -0.03 0.02 0.01 -0.04 1.68 1.64 2jnaA1 LYS 34 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 2jnaA1 LYS 34 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 2jnaA1 LEU 35 H 0.03 0.24 0.12 -0.55 8.37 8.22 2jnaA1 LEU 35 HA 0.08 0.08 0.49 -0.75 4.35 4.25 2jnaA1 LEU 35 HB2 -0.03 -0.04 -0.04 -0.04 1.64 1.49 2jnaA1 LEU 35 HB3 0.12 0.09 -0.05 -0.04 1.64 1.76 2jnaA1 LEU 35 HG -0.00 0.06 -0.18 -0.04 1.64 1.48 2jnaA1 LEU 35 HD13 -0.20 -0.03 -0.23 -0.04 0.93 0.43 2jnaA1 LEU 35 HD23 -0.04 0.02 -0.15 -0.04 0.89 0.68 2jnaA1 VAL 36 H 0.13 0.47 0.13 -0.55 8.24 8.41 2jnaA1 VAL 36 HA 0.10 0.11 0.52 -0.75 4.13 4.10 2jnaA1 VAL 36 HB 0.08 -0.08 0.13 -0.04 2.12 2.21 2jnaA1 VAL 36 HG13 0.03 0.01 -0.17 -0.04 0.97 0.81 2jnaA1 VAL 36 HG23 0.06 -0.00 -0.01 -0.04 0.95 0.95 2jnaA1 LYS 37 H 0.10 0.23 0.22 -0.55 8.42 8.42 2jnaA1 LYS 37 HA -0.36 0.12 0.74 -0.75 4.32 4.07 2jnaA1 LYS 37 HB2 0.11 0.03 0.13 -0.04 1.87 2.09 2jnaA1 LYS 37 HB3 0.01 0.01 0.22 -0.04 1.79 1.98 2jnaA1 LYS 37 HG2 -0.04 -0.01 0.01 -0.04 1.46 1.38 2jnaA1 LYS 37 HG3 -0.12 -0.05 -0.13 -0.04 1.46 1.12 2jnaA1 LYS 37 HD2 -0.51 0.10 0.19 -0.04 1.69 1.42 2jnaA1 LYS 37 HD3 -0.93 -0.02 0.03 -0.04 1.68 0.72 2jnaA1 LYS 37 HE2 -0.10 -0.05 -0.08 -0.04 2.99 2.72 2jnaA1 LYS 37 HE3 -0.20 -0.04 0.02 -0.04 2.99 2.73 2jnaA1 VAL 38 H -0.21 0.57 0.34 -0.55 8.24 8.38 2jnaA1 VAL 38 HA -0.04 0.18 0.77 -0.75 4.13 4.28 2jnaA1 VAL 38 HB -0.03 0.11 0.00 -0.04 2.12 2.16 2jnaA1 VAL 38 HG13 -0.00 0.04 -0.12 -0.04 0.97 0.84 2jnaA1 VAL 38 HG23 -0.03 -0.02 -0.39 -0.04 0.95 0.47 2jnaA1 GLY 39 H -0.18 0.12 0.00 -0.55 8.43 7.82 2jnaA1 GLY 39 HA2 -0.07 0.03 0.22 -0.51 4.01 3.68 2jnaA1 GLY 39 HA3 -0.05 0.27 0.93 -0.51 4.01 4.64 2jnaA1 THR 40 H -0.04 0.29 0.18 -0.55 8.28 8.15 2jnaA1 THR 40 HA -0.03 0.02 1.03 -0.75 4.39 4.65 2jnaA1 THR 40 HB -0.02 0.00 0.05 -0.04 4.32 4.31 2jnaA1 THR 40 HG23 -0.01 0.00 -0.23 -0.04 1.22 0.95 2jnaA1 ILE 41 H -0.00 0.69 0.34 -0.55 8.25 8.72 2jnaA1 ILE 41 HA -0.02 0.18 1.01 -0.75 4.18 4.59 2jnaA1 ILE 41 HB -0.02 0.01 -0.08 -0.04 1.89 1.76 2jnaA1 ILE 41 HG12 0.02 0.01 -0.08 -0.04 1.49 1.40 2jnaA1 ILE 41 HG13 -0.02 -0.08 0.04 -0.04 1.21 1.10 2jnaA1 ILE 41 HG23 -0.00 -0.00 -0.24 -0.04 0.93 0.65 2jnaA1 ILE 41 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 2jnaA1 ASN 42 H -0.02 0.23 0.16 -0.55 8.53 8.35 2jnaA1 ASN 42 HA -0.05 0.27 1.13 -0.75 4.76 5.35 2jnaA1 ASN 42 HB2 -0.03 0.00 0.12 -0.04 2.88 2.93 2jnaA1 ASN 42 HB3 -0.05 0.01 -0.08 -0.04 2.79 2.63 2jnaA1 ASN 42 HD21 -0.03 0.01 -0.16 -0.04 7.03 6.81 2jnaA1 ASN 42 HD22 -0.03 0.03 -0.09 -0.04 7.74 7.62 2jnaA1 VAL 43 H -0.06 0.85 0.30 -0.55 8.24 8.79 2jnaA1 VAL 43 HA -0.00 0.14 0.86 -0.75 4.13 4.38 2jnaA1 VAL 43 HB 0.03 -0.10 0.23 -0.04 2.12 2.23 2jnaA1 VAL 43 HG13 0.08 0.00 -0.13 -0.04 0.97 0.89 2jnaA1 VAL 43 HG23 -0.03 0.03 -0.11 -0.04 0.95 0.80 2jnaA1 SER 44 H 0.01 0.26 0.13 -0.55 8.46 8.32 2jnaA1 SER 44 HA -0.00 0.27 1.06 -0.75 4.49 5.07 2jnaA1 SER 44 HB2 -0.02 -0.01 -0.07 -0.04 3.95 3.81 2jnaA1 SER 44 HB3 0.01 0.00 0.16 -0.04 3.93 4.05 2jnaA1 GLN 45 H 0.11 0.80 0.39 -0.55 8.47 9.22 2jnaA1 GLN 45 HA 0.06 0.19 0.96 -0.75 4.36 4.82 2jnaA1 GLN 45 HB2 0.26 0.04 -0.02 -0.04 2.15 2.40 2jnaA1 GLN 45 HB3 0.14 0.01 -0.07 -0.04 2.02 2.06 2jnaA1 GLN 45 HG2 0.03 -0.09 -0.09 -0.04 2.40 2.21 2jnaA1 GLN 45 HG3 0.04 -0.01 0.03 -0.04 2.39 2.41 2jnaA1 GLN 45 HE21 0.02 0.02 -0.05 -0.04 6.97 6.93 2jnaA1 GLN 45 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.63 2jnaA1 SER 46 H 0.04 0.20 0.15 -0.55 8.46 8.31 2jnaA1 SER 46 HA 0.05 0.20 1.05 -0.75 4.49 5.04 2jnaA1 SER 46 HB2 0.03 0.01 -0.08 -0.04 3.95 3.87 2jnaA1 SER 46 HB3 0.02 -0.02 0.11 -0.04 3.93 4.01 2jnaA1 GLY 47 H 0.04 0.73 0.33 -0.55 8.43 8.98 2jnaA1 GLY 47 HA2 0.01 0.09 0.38 -0.51 4.01 3.98 2jnaA1 GLY 47 HA3 0.01 0.05 0.60 -0.51 4.01 4.16 2jnaA1 GLY 48 H -0.01 0.18 0.09 -0.55 8.43 8.14 2jnaA1 GLY 48 HA2 -0.04 0.24 0.63 -0.51 4.01 4.33 2jnaA1 GLY 48 HA3 -0.02 0.03 0.31 -0.51 4.01 3.82 2jnaA1 GLN 49 H -0.02 0.25 -0.49 -0.55 8.47 7.66 2jnaA1 GLN 49 HA -0.02 0.12 0.54 -0.75 4.36 4.25 2jnaA1 GLN 49 HB2 -0.01 -0.06 -0.00 -0.04 2.15 2.04 2jnaA1 GLN 49 HB3 -0.01 0.01 -0.00 -0.04 2.02 1.98 2jnaA1 GLN 49 HG2 0.00 0.16 -0.04 -0.04 2.40 2.49 2jnaA1 GLN 49 HG3 0.01 -0.06 0.05 -0.04 2.39 2.36 2jnaA1 GLN 49 HE21 0.00 -0.01 0.03 -0.04 6.97 6.95 2jnaA1 GLN 49 HE22 0.00 0.00 0.02 -0.04 7.69 7.67 2jnaA1 ILE 50 H -0.08 0.12 -0.12 -0.55 8.25 7.62 2jnaA1 ILE 50 HA -0.08 0.07 0.74 -0.75 4.18 4.16 2jnaA1 ILE 50 HB -0.33 0.05 -0.01 -0.04 1.89 1.55 2jnaA1 ILE 50 HG12 -0.06 -0.04 -0.16 -0.04 1.49 1.18 2jnaA1 ILE 50 HG13 -0.11 0.02 -0.14 -0.04 1.21 0.94 2jnaA1 ILE 50 HG23 -0.21 -0.04 -0.25 -0.04 0.93 0.39 2jnaA1 ILE 50 HD13 -0.04 0.01 -0.28 -0.04 0.88 0.54 2jnaA1 SER 51 H -0.07 0.04 0.14 -0.55 8.46 8.02 2jnaA1 SER 51 HA -0.07 0.24 0.73 -0.75 4.49 4.64 2jnaA1 SER 51 HB2 -0.04 -0.09 0.10 -0.04 3.95 3.88 2jnaA1 SER 51 HB3 -0.04 0.02 0.01 -0.04 3.93 3.89 2jnaA1 SER 52 H -0.06 -0.03 0.18 -0.55 8.46 8.00 2jnaA1 SER 52 HA -0.05 0.37 0.91 -0.75 4.49 4.96 2jnaA1 SER 52 HB2 -0.02 0.00 0.13 -0.04 3.95 4.03 2jnaA1 SER 52 HB3 -0.03 0.16 -0.08 -0.04 3.93 3.94 2jnaA1 PRO 53 HA -0.03 0.11 0.41 -0.51 4.44 4.43 2jnaA1 PRO 53 HB2 0.02 0.05 -0.03 -0.04 2.28 2.28 2jnaA1 PRO 53 HB3 0.01 0.10 0.10 -0.04 2.02 2.19 2jnaA1 PRO 53 HG2 -0.00 0.01 0.09 -0.04 2.03 2.08 2jnaA1 PRO 53 HG3 0.00 0.13 0.08 -0.04 2.03 2.20 2jnaA1 PRO 53 HD2 -0.02 0.13 0.26 -0.04 3.68 4.01 2jnaA1 PRO 53 HD3 -0.03 0.24 0.15 -0.04 3.65 3.98 2jnaA1 SER 54 H -0.01 0.15 -0.30 -0.55 8.46 7.75 2jnaA1 SER 54 HA 0.01 0.11 0.40 -0.75 4.49 4.27 2jnaA1 SER 54 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 2jnaA1 SER 54 HB3 0.00 0.08 0.04 -0.04 3.93 4.01 2jnaA1 ASP 55 H -0.03 0.17 -0.22 -0.55 8.40 7.78 2jnaA1 ASP 55 HA -0.01 0.10 0.35 -0.75 4.63 4.32 2jnaA1 ASP 55 HB2 -0.06 0.05 0.13 -0.04 2.71 2.79 2jnaA1 ASP 55 HB3 -0.03 0.11 0.08 -0.04 2.70 2.81 2jnaA1 LEU 56 H -0.04 0.26 -0.30 -0.55 8.37 7.75 2jnaA1 LEU 56 HA -0.01 0.06 0.44 -0.75 4.35 4.10 2jnaA1 LEU 56 HB2 -0.04 0.01 0.03 -0.04 1.64 1.60 2jnaA1 LEU 56 HB3 -0.00 0.19 0.14 -0.04 1.64 1.93 2jnaA1 LEU 56 HG -0.01 -0.01 -0.25 -0.04 1.64 1.33 2jnaA1 LEU 56 HD13 0.19 -0.01 -0.03 -0.04 0.93 1.04 2jnaA1 LEU 56 HD23 0.13 0.00 -0.05 -0.04 0.89 0.93 2jnaA1 ARG 57 H 0.01 0.53 -0.14 -0.55 8.46 8.31 2jnaA1 ARG 57 HA 0.01 -0.01 0.38 -0.75 4.34 3.97 2jnaA1 ARG 57 HB2 0.08 -0.01 0.11 -0.04 1.90 2.04 2jnaA1 ARG 57 HB3 0.04 0.19 0.22 -0.04 1.80 2.21 2jnaA1 ARG 57 HG2 0.13 -0.05 -0.09 -0.04 1.67 1.61 2jnaA1 ARG 57 HG3 0.13 -0.03 0.01 -0.04 1.67 1.74 2jnaA1 ARG 57 HD2 0.05 0.06 -0.13 -0.04 3.22 3.15 2jnaA1 ARG 57 HD3 0.06 -0.02 -0.05 -0.04 3.22 3.17 2jnaA1 GLU 58 H 0.01 0.50 -0.21 -0.55 8.60 8.36 2jnaA1 GLU 58 HA 0.02 0.03 0.41 -0.75 4.29 4.00 2jnaA1 GLU 58 HB2 -0.00 0.19 0.18 -0.04 2.09 2.42 2jnaA1 GLU 58 HB3 0.01 -0.01 0.03 -0.04 1.99 1.97 2jnaA1 GLU 58 HG2 0.01 0.37 0.06 -0.04 2.34 2.73 2jnaA1 GLU 58 HG3 0.00 -0.06 -0.02 -0.04 2.34 2.22 2jnaA1 LYS 59 H -0.01 0.49 -0.18 -0.55 8.42 8.17 2jnaA1 LYS 59 HA -0.00 0.04 0.39 -0.75 4.32 4.00 2jnaA1 LYS 59 HB2 -0.00 0.09 0.13 -0.04 1.87 2.04 2jnaA1 LYS 59 HB3 -0.00 -0.03 0.01 -0.04 1.79 1.73 2jnaA1 LYS 59 HG2 -0.00 0.16 0.07 -0.04 1.46 1.65 2jnaA1 LYS 59 HG3 0.01 -0.04 -0.03 -0.04 1.46 1.36 2jnaA1 LYS 59 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 2jnaA1 LYS 59 HD3 0.00 -0.03 -0.05 -0.04 1.68 1.56 2jnaA1 LYS 59 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 2jnaA1 LYS 59 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 2jnaA1 LEU 60 H -0.06 0.58 -0.17 -0.55 8.37 8.17 2jnaA1 LEU 60 HA -0.12 0.02 0.41 -0.75 4.35 3.90 2jnaA1 LEU 60 HB2 -0.27 0.10 0.14 -0.04 1.64 1.58 2jnaA1 LEU 60 HB3 -0.90 -0.07 -0.05 -0.04 1.64 0.58 2jnaA1 LEU 60 HG -0.18 0.23 -0.02 -0.04 1.64 1.64 2jnaA1 LEU 60 HD13 -0.54 -0.04 -0.15 -0.04 0.93 0.15 2jnaA1 LEU 60 HD23 -0.28 -0.02 -0.11 -0.04 0.89 0.44 2jnaA1 SER 61 H 0.04 0.63 -0.15 -0.55 8.46 8.43 2jnaA1 SER 61 HA 0.14 0.02 0.43 -0.75 4.49 4.32 2jnaA1 SER 61 HB2 0.12 -0.00 0.11 -0.04 3.95 4.13 2jnaA1 SER 61 HB3 0.05 0.13 0.14 -0.04 3.93 4.21 2jnaA1 GLU 62 H 0.02 0.49 -0.19 -0.55 8.60 8.37 2jnaA1 GLU 62 HA 0.01 0.01 0.36 -0.75 4.29 3.92 2jnaA1 GLU 62 HB2 0.01 0.08 0.12 -0.04 2.09 2.26 2jnaA1 GLU 62 HB3 0.00 0.11 0.19 -0.04 1.99 2.25 2jnaA1 GLU 62 HG2 0.00 -0.03 -0.02 -0.04 2.34 2.26 2jnaA1 GLU 62 HG3 0.00 0.00 -0.16 -0.04 2.34 2.14 2jnaA1 LEU 63 H 0.00 0.54 -0.20 -0.55 8.37 8.16 2jnaA1 LEU 63 HA 0.00 0.06 0.36 -0.75 4.35 4.02 2jnaA1 LEU 63 HB2 -0.01 0.05 0.06 -0.04 1.64 1.71 2jnaA1 LEU 63 HB3 -0.00 -0.04 -0.03 -0.04 1.64 1.53 2jnaA1 LEU 63 HG -0.01 0.26 0.08 -0.04 1.64 1.93 2jnaA1 LEU 63 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.72 2jnaA1 LEU 63 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 2jnaA1 ALA 64 H 0.04 0.47 -0.22 -0.55 8.40 8.15 2jnaA1 ALA 64 HA 0.03 -0.01 0.25 -0.75 4.34 3.86 2jnaA1 ALA 64 HB3 0.10 0.03 -0.03 -0.04 1.41 1.48 2jnaA1 ASP 65 H 0.02 0.54 -0.22 -0.55 8.40 8.19 2jnaA1 ASP 65 HA -0.01 0.03 0.42 -0.75 4.63 4.31 2jnaA1 ASP 65 HB2 0.00 0.07 0.12 -0.04 2.71 2.86 2jnaA1 ASP 65 HB3 -0.00 0.11 0.10 -0.04 2.70 2.87 2jnaA1 ALA 66 H -0.00 0.34 -0.31 -0.55 8.40 7.88 2jnaA1 ALA 66 HA -0.01 0.05 0.41 -0.75 4.34 4.03 2jnaA1 ALA 66 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2jnaA1 LYS 67 H -0.00 0.19 -0.63 -0.55 8.42 7.43 2jnaA1 LYS 67 HA -0.01 0.14 0.80 -0.75 4.32 4.50 2jnaA1 LYS 67 HB2 0.00 0.02 0.05 -0.04 1.87 1.90 2jnaA1 LYS 67 HB3 -0.01 -0.02 -0.10 -0.04 1.79 1.61 2jnaA1 LYS 67 HG2 -0.01 0.06 -0.13 -0.04 1.46 1.34 2jnaA1 LYS 67 HG3 -0.01 -0.12 -0.17 -0.04 1.46 1.12 2jnaA1 LYS 67 HD2 -0.02 0.04 0.02 -0.04 1.69 1.70 2jnaA1 LYS 67 HD3 -0.01 0.08 0.07 -0.04 1.68 1.78 2jnaA1 LYS 67 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.86 2jnaA1 LYS 67 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.94 2jnaA1 GLY 68 H -0.01 0.29 -0.14 -0.55 8.43 8.02 2jnaA1 GLY 68 HA2 -0.02 0.01 0.28 -0.51 4.01 3.77 2jnaA1 GLY 68 HA3 -0.02 0.11 0.66 -0.51 4.01 4.26 2jnaA1 GLY 69 H -0.01 0.52 0.07 -0.55 8.43 8.47 2jnaA1 GLY 69 HA2 -0.00 0.10 0.78 -0.51 4.01 4.38 2jnaA1 GLY 69 HA3 0.02 -0.01 0.08 -0.51 4.01 3.59 2jnaA1 LYS 70 H -0.09 0.16 0.25 -0.55 8.42 8.19 2jnaA1 LYS 70 HA -0.22 0.15 0.49 -0.75 4.32 3.98 2jnaA1 LYS 70 HB2 -1.12 -0.04 0.13 -0.04 1.87 0.80 2jnaA1 LYS 70 HB3 -0.71 -0.01 0.08 -0.04 1.79 1.11 2jnaA1 LYS 70 HG2 -0.17 0.05 -0.03 -0.04 1.46 1.27 2jnaA1 LYS 70 HG3 -0.14 -0.01 0.08 -0.04 1.46 1.35 2jnaA1 LYS 70 HD2 -0.15 -0.08 0.06 -0.04 1.69 1.49 2jnaA1 LYS 70 HD3 -0.16 -0.01 0.03 -0.04 1.68 1.50 2jnaA1 LYS 70 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 2jnaA1 LYS 70 HE3 -0.01 -0.01 0.06 -0.04 2.99 2.99 2jnaA1 TYR 71 H -0.00 0.47 0.17 -0.55 8.29 8.37 2jnaA1 TYR 71 HA -0.11 0.12 0.96 -0.75 4.56 4.77 2jnaA1 TYR 71 HB2 0.02 0.06 0.01 -0.04 3.06 3.11 2jnaA1 TYR 71 HB3 -0.10 -0.22 0.19 -0.04 2.98 2.81 2jnaA1 TYR 71 HD2 -0.03 0.02 -0.07 -0.04 7.15 7.02 2jnaA1 TYR 71 HE2 -0.04 -0.03 -0.07 -0.04 6.85 6.66 2jnaA1 TYR 72 H -0.33 0.09 0.17 -0.55 8.29 7.67 2jnaA1 TYR 72 HA 0.19 0.28 1.05 -0.75 4.56 5.33 2jnaA1 TYR 72 HB2 0.09 -0.02 -0.03 -0.04 3.06 3.06 2jnaA1 TYR 72 HB3 0.08 0.06 -0.07 -0.04 2.98 3.00 2jnaA1 TYR 72 HD2 0.07 0.01 -0.31 -0.04 7.15 6.88 2jnaA1 TYR 72 HE2 0.05 0.01 -0.07 -0.04 6.85 6.80 2jnaA1 HIS 73 H 0.41 0.67 0.20 -0.55 8.41 9.14 2jnaA1 HIS 73 HA 0.21 0.13 0.66 -0.75 4.63 4.87 2jnaA1 HIS 73 HB2 0.14 0.09 -0.15 -0.04 3.26 3.30 2jnaA1 HIS 73 HB3 0.25 -0.08 0.10 -0.04 3.20 3.42 2jnaA1 HIS 73 HD2 0.07 -0.02 -0.12 -0.04 6.97 6.86 2jnaA1 HIS 73 HE1 0.01 -0.14 0.09 -0.04 7.75 7.66 2jnaA1 ILE 74 H 0.15 0.16 0.03 -0.55 8.25 8.04 2jnaA1 ILE 74 HA -0.01 0.10 0.65 -0.75 4.18 4.17 2jnaA1 ILE 74 HB -0.00 0.02 0.10 -0.04 1.89 1.96 2jnaA1 ILE 74 HG12 -0.08 0.02 -0.09 -0.04 1.49 1.31 2jnaA1 ILE 74 HG13 0.29 -0.04 -0.00 -0.04 1.21 1.41 2jnaA1 ILE 74 HG23 -0.03 0.00 -0.15 -0.04 0.93 0.71 2jnaA1 ILE 74 HD13 0.08 0.01 -0.04 -0.04 0.88 0.89 2jnaA1 ILE 75 H -0.05 0.60 0.46 -0.55 8.25 8.71 2jnaA1 ILE 75 HA -0.11 0.18 0.95 -0.75 4.18 4.45 2jnaA1 ILE 75 HB -0.00 -0.00 0.10 -0.04 1.89 1.94 2jnaA1 ILE 75 HG12 -0.00 0.06 -0.01 -0.04 1.49 1.50 2jnaA1 ILE 75 HG13 -0.02 0.03 -0.11 -0.04 1.21 1.07 2jnaA1 ILE 75 HG23 0.04 0.03 -0.09 -0.04 0.93 0.86 2jnaA1 ILE 75 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.78 2jnaA1 ALA 76 H -0.05 0.23 0.13 -0.55 8.40 8.16 2jnaA1 ALA 76 HA -0.04 0.08 0.44 -0.75 4.34 4.06 2jnaA1 ALA 76 HB3 -0.05 0.06 0.04 -0.04 1.41 1.42 2jnaA1 ALA 77 H -0.03 0.20 0.05 -0.55 8.40 8.08 2jnaA1 ALA 77 HA -0.22 0.21 1.19 -0.75 4.34 4.76 2jnaA1 ALA 77 HB3 0.06 -0.00 0.09 -0.04 1.41 1.51 2jnaA1 ARG 78 H -0.34 0.79 0.24 -0.55 8.46 8.60 2jnaA1 ARG 78 HA 0.01 0.16 0.93 -0.75 4.34 4.69 2jnaA1 ARG 78 HB2 -0.01 0.03 0.11 -0.04 1.90 1.98 2jnaA1 ARG 78 HB3 -0.04 -0.02 -0.19 -0.04 1.80 1.51 2jnaA1 ARG 78 HG2 -0.13 0.04 -0.05 -0.04 1.67 1.50 2jnaA1 ARG 78 HG3 -0.08 0.03 -0.23 -0.04 1.67 1.35 2jnaA1 ARG 78 HD2 -0.04 -0.04 -0.06 -0.04 3.22 3.03 2jnaA1 ARG 78 HD3 -0.06 -0.01 -0.06 -0.04 3.22 3.05 2jnaA1 GLU 79 H 0.06 0.13 0.19 -0.55 8.60 8.43 2jnaA1 GLU 79 HA 0.13 0.10 0.88 -0.75 4.29 4.65 2jnaA1 GLU 79 HB2 0.08 -0.04 0.13 -0.04 2.09 2.22 2jnaA1 GLU 79 HB3 0.10 0.15 0.07 -0.04 1.99 2.27 2jnaA1 GLU 79 HG2 0.27 0.05 -0.03 -0.04 2.34 2.58 2jnaA1 GLU 79 HG3 0.20 -0.08 -0.01 -0.04 2.34 2.41 2jnaA1 HIS 80 H 0.12 0.78 0.08 -0.55 8.41 8.85 2jnaA1 HIS 80 HA -0.01 0.16 0.80 -0.75 4.63 4.82 2jnaA1 HIS 80 HB2 -0.04 0.03 -0.13 -0.04 3.26 3.07 2jnaA1 HIS 80 HB3 -0.02 -0.05 0.07 -0.04 3.20 3.16 2jnaA1 HIS 80 HD2 -0.02 0.04 0.03 -0.04 6.97 6.98 2jnaA1 HIS 80 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.67 2jnaA1 GLY 81 H -0.04 0.16 -0.07 -0.55 8.43 7.94 2jnaA1 GLY 81 HA2 -0.07 0.03 0.35 -0.51 4.01 3.81 2jnaA1 GLY 81 HA3 -0.15 0.11 0.51 -0.51 4.01 3.97 2jnaA1 PRO 82 HA 0.01 0.11 0.57 -0.51 4.44 4.61 2jnaA1 PRO 82 HB2 0.01 -0.03 0.13 -0.04 2.28 2.34 2jnaA1 PRO 82 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 2jnaA1 PRO 82 HG2 -0.00 0.05 0.04 -0.04 2.03 2.08 2jnaA1 PRO 82 HG3 -0.02 0.03 0.09 -0.04 2.03 2.09 2jnaA1 PRO 82 HD2 -0.09 0.29 0.38 -0.04 3.68 4.22 2jnaA1 PRO 82 HD3 -0.07 0.06 0.24 -0.04 3.65 3.84 2jnaA1 ASN 83 H 0.03 0.39 -0.40 -0.55 8.53 8.01 2jnaA1 ASN 83 HA 0.08 0.12 1.05 -0.75 4.76 5.26 2jnaA1 ASN 83 HB2 0.12 0.09 0.09 -0.04 2.88 3.15 2jnaA1 ASN 83 HB3 0.09 0.06 0.12 -0.04 2.79 3.02 2jnaA1 ASN 83 HD21 0.13 0.01 0.01 -0.04 7.03 7.14 2jnaA1 ASN 83 HD22 0.05 -0.03 -0.02 -0.04 7.74 7.70 2jnaA1 PHE 84 H 0.17 0.79 0.31 -0.55 8.34 9.06 2jnaA1 PHE 84 HA 0.03 0.09 1.00 -0.75 4.62 4.98 2jnaA1 PHE 84 HB2 0.01 0.08 -0.11 -0.04 3.15 3.08 2jnaA1 PHE 84 HB3 0.00 -0.10 0.08 -0.04 3.06 3.00 2jnaA1 PHE 84 HD2 -0.00 -0.03 -0.20 -0.04 7.28 7.01 2jnaA1 PHE 84 HE2 -0.02 -0.02 -0.23 -0.04 7.38 7.08 2jnaA1 PHE 84 HZ -0.02 -0.04 -0.17 -0.04 7.32 7.04 2jnaA1 GLU 85 H -0.45 0.67 0.27 -0.55 8.60 8.55 2jnaA1 GLU 85 HA -0.22 0.29 1.10 -0.75 4.29 4.70 2jnaA1 GLU 85 HB2 -0.19 0.01 0.09 -0.04 2.09 1.95 2jnaA1 GLU 85 HB3 -0.17 -0.00 -0.04 -0.04 1.99 1.74 2jnaA1 GLU 85 HG2 -0.03 -0.09 -0.27 -0.04 2.34 1.91 2jnaA1 GLU 85 HG3 -0.16 0.01 -0.10 -0.04 2.34 2.06 2jnaA1 ALA 86 H -0.26 0.81 0.32 -0.55 8.40 8.72 2jnaA1 ALA 86 HA -0.28 0.19 1.29 -0.75 4.34 4.78 2jnaA1 ALA 86 HB3 -0.09 -0.02 0.07 -0.04 1.41 1.33 2jnaA1 VAL 87 H -0.12 0.87 0.31 -0.55 8.24 8.75 2jnaA1 VAL 87 HA -0.06 0.20 1.00 -0.75 4.13 4.51 2jnaA1 VAL 87 HB -0.05 -0.07 0.19 -0.04 2.12 2.14 2jnaA1 VAL 87 HG13 -0.03 0.00 -0.13 -0.04 0.97 0.78 2jnaA1 VAL 87 HG23 -0.09 0.04 -0.08 -0.04 0.95 0.78 2jnaA1 ALA 88 H -0.03 0.78 0.35 -0.55 8.40 8.95 2jnaA1 ALA 88 HA 0.03 0.15 0.95 -0.75 4.34 4.72 2jnaA1 ALA 88 HB3 -0.01 -0.03 -0.17 -0.04 1.41 1.16 2jnaA1 GLU 89 H 0.17 0.62 0.29 -0.55 8.60 9.13 2jnaA1 GLU 89 HA 0.01 0.08 1.00 -0.75 4.29 4.63 2jnaA1 GLU 89 HB2 0.44 -0.02 0.09 -0.04 2.09 2.56 2jnaA1 GLU 89 HB3 -0.06 0.11 0.11 -0.04 1.99 2.11 2jnaA1 GLU 89 HG2 0.06 0.00 -0.05 -0.04 2.34 2.31 2jnaA1 GLU 89 HG3 0.14 -0.02 0.01 -0.04 2.34 2.43 2jnaA1 VAL 90 H -0.15 0.82 0.35 -0.55 8.24 8.71 2jnaA1 VAL 90 HA 0.13 0.16 0.99 -0.75 4.13 4.65 2jnaA1 VAL 90 HB -0.06 -0.00 -0.22 -0.04 2.12 1.79 2jnaA1 VAL 90 HG13 0.04 0.01 -0.19 -0.04 0.97 0.79 2jnaA1 VAL 90 HG23 0.02 -0.01 -0.31 -0.04 0.95 0.61 2jnaA1 TYR 91 H 0.23 0.79 0.34 -0.55 8.29 9.10 2jnaA1 TYR 91 HA 0.07 0.29 1.03 -0.75 4.56 5.20 2jnaA1 TYR 91 HB2 0.10 -0.03 -0.10 -0.04 3.06 2.98 2jnaA1 TYR 91 HB3 0.06 -0.00 -0.13 -0.04 2.98 2.87 2jnaA1 TYR 91 HD2 0.07 0.04 -0.50 -0.04 7.15 6.72 2jnaA1 TYR 91 HE2 0.08 0.00 -0.14 -0.04 6.85 6.75 2jnaA1 ASN 92 H 0.18 0.75 0.34 -0.55 8.53 9.25 2jnaA1 ASN 92 HA 0.18 -0.02 1.01 -0.75 4.76 5.18 2jnaA1 ASN 92 HB2 0.05 0.13 0.10 -0.04 2.88 3.11 2jnaA1 ASN 92 HB3 0.07 0.06 0.12 -0.04 2.79 2.99 2jnaA1 ASN 92 HD21 0.00 0.57 0.19 -0.04 7.03 7.75 2jnaA1 ASN 92 HD22 -0.01 -0.05 -0.02 -0.04 7.74 7.62 2jnaA1 ASP 93 H 0.16 0.13 0.18 -0.55 8.40 8.32 2jnaA1 ASP 93 HA 0.09 0.05 0.35 -0.75 4.63 4.36 2jnaA1 ASP 93 HB2 0.08 0.01 0.07 -0.04 2.71 2.83 2jnaA1 ASP 93 HB3 0.05 0.08 -0.07 -0.04 2.70 2.72 2jnaA1 ALA 94 H 0.03 0.16 0.12 -0.55 8.40 8.16 2jnaA1 ALA 94 HA 0.06 0.09 0.61 -0.75 4.34 4.34 2jnaA1 ALA 94 HB3 0.07 0.06 0.19 -0.04 1.41 1.69 2jnaA1 THR 95 H 0.04 0.42 0.22 -0.55 8.28 8.41 2jnaA1 THR 95 HA 0.03 0.12 0.43 -0.75 4.39 4.22 2jnaA1 THR 95 HB 0.03 0.26 -0.09 -0.04 4.32 4.48 2jnaA1 THR 95 HG23 0.03 -0.10 -0.30 -0.04 1.22 0.81 2jnaA1 LYS 96 H 0.03 0.28 0.16 -0.55 8.42 8.35 2jnaA1 LYS 96 HA 0.02 0.05 0.40 -0.75 4.32 4.03 2jnaA1 LYS 96 HB2 0.01 0.27 -0.04 -0.04 1.87 2.07 2jnaA1 LYS 96 HB3 -0.00 -0.03 0.19 -0.04 1.79 1.91 2jnaA1 LYS 96 HG2 0.02 -0.06 -0.12 -0.04 1.46 1.26 2jnaA1 LYS 96 HG3 0.01 0.01 -0.03 -0.04 1.46 1.41 2jnaA1 LYS 96 HD2 0.00 0.01 0.10 -0.04 1.69 1.75 2jnaA1 LYS 96 HD3 0.02 -0.00 0.09 -0.04 1.68 1.75 2jnaA1 LYS 96 HE2 0.01 0.05 0.01 -0.04 2.99 3.02 2jnaA1 LYS 96 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2jnaA1 LEU 97 H 0.02 -0.06 -0.72 -0.55 8.37 7.06 2jnaA1 LEU 97 HA -0.00 0.17 0.78 -0.75 4.35 4.54 2jnaA1 LEU 97 HB2 0.01 0.01 -0.03 -0.04 1.64 1.59 2jnaA1 LEU 97 HB3 -0.00 -0.07 0.19 -0.04 1.64 1.72 2jnaA1 LEU 97 HG -0.00 0.23 -0.09 -0.04 1.64 1.74 2jnaA1 LEU 97 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 2jnaA1 LEU 97 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.79 2jnaA1 GLU 98 H 0.02 0.24 0.18 -0.55 8.60 8.49 2jnaA1 GLU 98 HA 0.04 0.20 0.78 -0.75 4.29 4.56 2jnaA1 GLU 98 HB2 0.06 0.04 -0.14 -0.04 2.09 2.01 2jnaA1 GLU 98 HB3 0.16 -0.15 0.07 -0.04 1.99 2.03 2jnaA1 GLU 98 HG2 0.03 0.11 0.01 -0.04 2.34 2.45 2jnaA1 GLU 98 HG3 0.11 0.04 -0.00 -0.04 2.34 2.45 2jnaA1 HIS 99 H 0.07 0.17 0.13 -0.55 8.41 8.23 2jnaA1 HIS 99 HA -0.07 0.15 0.51 -0.75 4.63 4.47 2jnaA1 HIS 99 HB2 -0.11 -0.02 0.09 -0.04 3.26 3.18 2jnaA1 HIS 99 HB3 -0.39 0.02 0.03 -0.04 3.20 2.82 2jnaA1 HIS 99 HD2 -0.20 0.00 -0.00 -0.04 6.97 6.72 2jnaA1 HIS 99 HE1 -0.03 0.00 0.00 -0.04 7.75 7.68 2jnaA1 HIS 100 H 0.06 -0.06 -0.49 -0.55 8.41 7.38 2jnaA1 HIS 100 HA 0.04 0.23 0.84 -0.75 4.63 5.00 2jnaA1 HIS 100 HB2 0.05 -0.06 -0.12 -0.04 3.26 3.09 2jnaA1 HIS 100 HB3 0.07 0.08 -0.02 -0.04 3.20 3.29 2jnaA1 HIS 100 HD2 0.04 -0.07 -0.05 -0.04 6.97 6.85 2jnaA1 HIS 100 HE1 0.05 0.05 -0.05 -0.04 7.75 7.76 2jnaA1 HIS 101 H 0.23 0.23 0.09 -0.55 8.41 8.41 2jnaA1 HIS 101 HA 0.08 0.11 0.96 -0.75 4.63 5.03 2jnaA1 HIS 101 HB2 0.02 0.04 -0.06 -0.04 3.26 3.23 2jnaA1 HIS 101 HB3 0.06 0.02 0.14 -0.04 3.20 3.38 2jnaA1 HIS 101 HD2 0.10 -0.01 -0.31 -0.04 6.97 6.70 2jnaA1 HIS 101 HE1 0.02 0.02 -0.01 -0.04 7.75 7.73 2jnaA1 HIS 102 H -0.05 0.13 0.05 -0.55 8.41 8.00 2jnaA1 HIS 102 HA 0.01 -0.16 0.38 -0.75 4.63 4.11 2jnaA1 HIS 102 HB2 0.17 0.00 -0.13 -0.04 3.26 3.26 2jnaA1 HIS 102 HB3 0.17 0.31 0.07 -0.04 3.20 3.71 2jnaA1 HIS 102 HD2 0.06 -0.05 -0.03 -0.04 6.97 6.90 2jnaA1 HIS 102 HE1 -0.02 0.08 -0.11 -0.04 7.75 7.66 2jnaA1 HIS 103 H -0.15 -0.18 0.13 -0.55 8.41 7.67 2jnaA1 HIS 103 HA -0.30 0.27 0.48 -0.75 4.63 4.33 2jnaA1 HIS 103 HB2 -0.09 0.10 -0.12 -0.04 3.26 3.11 2jnaA1 HIS 103 HB3 -0.08 -0.06 0.01 -0.04 3.20 3.03 2jnaA1 HIS 103 HD2 -0.09 0.04 0.01 -0.04 6.97 6.89 2jnaA1 HIS 103 HE1 -0.04 0.02 -0.03 -0.04 7.75 7.65 2jnaA1 HIS 104 H 0.04 0.09 0.10 -0.55 8.41 8.09 2jnaA1 HIS 104 HA -0.05 0.27 0.65 -0.75 4.63 4.74 2jnaA1 HIS 104 HB2 0.03 0.05 0.03 -0.04 3.26 3.33 2jnaA1 HIS 104 HB3 0.01 -0.01 0.11 -0.04 3.20 3.26 2jnaA1 HIS 104 HD2 0.02 0.02 0.02 -0.04 6.97 6.98 2jnaA1 HIS 104 HE1 0.03 0.00 0.02 -0.04 7.75 7.75