============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 6 0.840 7.200 6.158 -4.516 -99.200 -91.000 PHE 10 1.000 0.905 0.064 -2.053 -99.200 -91.000 TYR 18 0.840 4.410 -13.492 -6.157 -99.200 -91.000 TRP 43 1.040 7.727 -1.631 -6.243 -99.200 -91.000 TRP6 43 1.020 5.524 -0.944 -5.766 -99.200 -91.000 TYR 47 0.840 11.765 -2.150 -2.812 -99.200 -91.000 HIS 51 0.900 20.786 -11.573 4.956 -99.200 -91.000 HIS 84 0.900 -15.939 -17.958 -12.189 -99.200 -91.000 HIS 92 0.900 -27.875 -33.031 -12.400 -99.200 -91.000 HIS 93 0.900 -24.646 -36.778 -12.649 -99.200 -91.000 HIS 94 0.900 -27.385 -36.215 -20.791 -99.200 -91.000 HIS 95 0.900 -27.261 -44.018 -17.778 -99.200 -91.000 HIS 96 0.900 -29.596 -41.881 -24.875 -99.200 -91.000 HIS 97 0.900 -29.636 -46.911 -24.815 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jn6A17 MET 1 HA 0.03 -0.08 0.23 -0.75 4.52 3.95 2jn6A17 MET 1 HB2 0.03 -0.07 0.07 -0.04 2.15 2.13 2jn6A17 MET 1 HB3 0.04 0.15 0.09 -0.04 2.03 2.27 2jn6A17 MET 1 HG2 0.02 -0.14 -0.12 -0.04 2.63 2.36 2jn6A17 MET 1 HG3 0.02 -0.06 0.04 -0.04 2.56 2.52 2jn6A17 MET 1 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 2jn6A17 PRO 2 HA 0.01 0.06 0.40 -0.51 4.44 4.40 2jn6A17 PRO 2 HB2 0.00 -0.01 -0.04 -0.04 2.28 2.20 2jn6A17 PRO 2 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 2jn6A17 PRO 2 HG2 0.01 -0.02 0.07 -0.04 2.03 2.05 2jn6A17 PRO 2 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 2jn6A17 PRO 2 HD2 0.02 0.08 0.19 -0.04 3.68 3.93 2jn6A17 PRO 2 HD3 0.02 0.12 0.14 -0.04 3.65 3.88 2jn6A17 THR 3 H 0.01 0.07 -0.21 -0.55 8.28 7.60 2jn6A17 THR 3 HA -0.00 0.16 0.82 -0.75 4.39 4.62 2jn6A17 THR 3 HB 0.00 -0.00 -0.01 -0.04 4.32 4.27 2jn6A17 THR 3 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 2jn6A17 LYS 4 H -0.00 0.05 0.08 -0.55 8.42 7.99 2jn6A17 LYS 4 HA -0.00 -0.03 0.39 -0.75 4.32 3.92 2jn6A17 LYS 4 HB2 0.01 -0.08 -0.05 -0.04 1.87 1.71 2jn6A17 LYS 4 HB3 0.03 0.20 0.24 -0.04 1.79 2.21 2jn6A17 LYS 4 HG2 -0.00 0.00 0.04 -0.04 1.46 1.47 2jn6A17 LYS 4 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 2jn6A17 LYS 4 HD2 0.04 -0.02 0.06 -0.04 1.69 1.73 2jn6A17 LYS 4 HD3 0.05 0.08 -0.15 -0.04 1.68 1.61 2jn6A17 LYS 4 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 2jn6A17 LYS 4 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2jn6A17 THR 5 H -0.02 -0.03 0.04 -0.55 8.28 7.72 2jn6A17 THR 5 HA 0.01 0.25 0.45 -0.75 4.39 4.35 2jn6A17 THR 5 HB -0.16 0.02 0.12 -0.04 4.32 4.26 2jn6A17 THR 5 HG23 -0.07 0.01 -0.05 -0.04 1.22 1.07 2jn6A17 TYR 6 H -0.38 0.18 0.17 -0.55 8.29 7.71 2jn6A17 TYR 6 HA -0.18 0.20 0.73 -0.75 4.56 4.56 2jn6A17 TYR 6 HB2 -0.09 -0.11 0.12 -0.04 3.06 2.94 2jn6A17 TYR 6 HB3 -0.01 0.15 -0.11 -0.04 2.98 2.97 2jn6A17 TYR 6 HD2 -0.04 0.03 -0.18 -0.04 7.15 6.92 2jn6A17 TYR 6 HE2 0.02 0.04 -0.06 -0.04 6.85 6.81 2jn6A17 SER 7 H 0.05 0.26 0.19 -0.55 8.46 8.41 2jn6A17 SER 7 HA -0.09 0.22 0.71 -0.75 4.49 4.57 2jn6A17 SER 7 HB2 0.01 -0.05 0.02 -0.04 3.95 3.89 2jn6A17 SER 7 HB3 -0.03 -0.09 0.13 -0.04 3.93 3.90 2jn6A17 GLU 8 H -0.05 0.25 0.18 -0.55 8.60 8.44 2jn6A17 GLU 8 HA -0.25 0.15 0.48 -0.75 4.29 3.92 2jn6A17 GLU 8 HB2 -0.04 -0.01 0.12 -0.04 2.09 2.13 2jn6A17 GLU 8 HB3 -0.05 0.08 0.08 -0.04 1.99 2.05 2jn6A17 GLU 8 HG2 -0.00 -0.03 0.11 -0.04 2.34 2.38 2jn6A17 GLU 8 HG3 0.03 0.09 0.05 -0.04 2.34 2.47 2jn6A17 GLU 9 H -0.05 0.11 -0.07 -0.55 8.60 8.04 2jn6A17 GLU 9 HA -0.07 0.12 0.41 -0.75 4.29 3.99 2jn6A17 GLU 9 HB2 -0.00 -0.02 0.03 -0.04 2.09 2.06 2jn6A17 GLU 9 HB3 -0.01 0.09 -0.01 -0.04 1.99 2.01 2jn6A17 GLU 9 HG2 -0.02 -0.07 0.08 -0.04 2.34 2.29 2jn6A17 GLU 9 HG3 -0.01 0.12 0.02 -0.04 2.34 2.42 2jn6A17 PHE 10 H 0.04 0.07 -0.48 -0.55 8.34 7.41 2jn6A17 PHE 10 HA -0.07 0.11 0.41 -0.75 4.62 4.32 2jn6A17 PHE 10 HB2 -0.06 -0.05 0.07 -0.04 3.15 3.07 2jn6A17 PHE 10 HB3 -0.19 0.16 0.14 -0.04 3.06 3.12 2jn6A17 PHE 10 HD2 -0.04 -0.03 -0.10 -0.04 7.28 7.07 2jn6A17 PHE 10 HE2 0.23 0.03 -0.08 -0.04 7.38 7.52 2jn6A17 PHE 10 HZ 0.11 0.11 -0.13 -0.04 7.32 7.38 2jn6A17 LYS 11 H -0.35 0.25 -0.21 -0.55 8.42 7.57 2jn6A17 LYS 11 HA -0.58 0.07 0.44 -0.75 4.32 3.50 2jn6A17 LYS 11 HB2 -0.97 0.16 0.18 -0.04 1.87 1.20 2jn6A17 LYS 11 HB3 -1.38 -0.01 0.05 -0.04 1.79 0.42 2jn6A17 LYS 11 HG2 -3.28 0.00 0.03 -0.04 1.46 -1.83 2jn6A17 LYS 11 HG3 -0.94 0.11 0.14 -0.04 1.46 0.72 2jn6A17 LYS 11 HD2 -0.73 -0.07 0.05 -0.04 1.69 0.90 2jn6A17 LYS 11 HD3 -1.50 0.01 0.02 -0.04 1.68 0.17 2jn6A17 LYS 11 HE2 -0.63 0.02 -0.04 -0.04 2.99 2.30 2jn6A17 LYS 11 HE3 -0.29 -0.03 -0.14 -0.04 2.99 2.49 2jn6A17 ARG 12 H -0.29 0.46 -0.14 -0.55 8.46 7.94 2jn6A17 ARG 12 HA -0.11 0.07 0.33 -0.75 4.34 3.87 2jn6A17 ARG 12 HB2 -0.10 0.01 0.07 -0.04 1.90 1.83 2jn6A17 ARG 12 HB3 -0.10 0.03 0.18 -0.04 1.80 1.87 2jn6A17 ARG 12 HG2 -0.03 0.02 -0.01 -0.04 1.67 1.60 2jn6A17 ARG 12 HG3 -0.03 -0.05 -0.03 -0.04 1.67 1.52 2jn6A17 ARG 12 HD2 -0.05 0.08 -0.59 -0.04 3.22 2.62 2jn6A17 ARG 12 HD3 -0.02 -0.01 -0.13 -0.04 3.22 3.02 2jn6A17 ASP 13 H -0.15 0.50 -0.27 -0.55 8.40 7.94 2jn6A17 ASP 13 HA -0.06 0.05 0.41 -0.75 4.63 4.28 2jn6A17 ASP 13 HB2 -0.08 0.05 0.09 -0.04 2.71 2.73 2jn6A17 ASP 13 HB3 -0.19 0.08 0.05 -0.04 2.70 2.60 2jn6A17 ALA 14 H -0.19 0.40 -0.30 -0.55 8.40 7.75 2jn6A17 ALA 14 HA -0.08 0.04 0.36 -0.75 4.34 3.90 2jn6A17 ALA 14 HB3 0.01 0.05 0.09 -0.04 1.41 1.51 2jn6A17 VAL 15 H -0.00 0.49 -0.23 -0.55 8.24 7.96 2jn6A17 VAL 15 HA 0.10 0.02 0.38 -0.75 4.13 3.88 2jn6A17 VAL 15 HB 0.05 0.11 0.05 -0.04 2.12 2.28 2jn6A17 VAL 15 HG13 0.10 -0.00 -0.05 -0.04 0.97 0.98 2jn6A17 VAL 15 HG23 0.10 0.07 -0.11 -0.04 0.95 0.97 2jn6A17 ALA 16 H 0.01 0.36 -0.27 -0.55 8.40 7.96 2jn6A17 ALA 16 HA 0.03 0.05 0.40 -0.75 4.34 4.07 2jn6A17 ALA 16 HB3 -0.00 0.03 0.09 -0.04 1.41 1.48 2jn6A17 LEU 17 H 0.01 0.55 -0.25 -0.55 8.37 8.13 2jn6A17 LEU 17 HA 0.01 0.02 0.39 -0.75 4.35 4.02 2jn6A17 LEU 17 HB2 -0.02 0.09 0.09 -0.04 1.64 1.76 2jn6A17 LEU 17 HB3 0.02 0.12 0.09 -0.04 1.64 1.83 2jn6A17 LEU 17 HG 0.02 -0.02 -0.11 -0.04 1.64 1.49 2jn6A17 LEU 17 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 2jn6A17 LEU 17 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2jn6A17 TYR 18 H 0.15 0.42 -0.36 -0.55 8.29 7.95 2jn6A17 TYR 18 HA 0.00 0.03 0.36 -0.75 4.56 4.19 2jn6A17 TYR 18 HB2 0.01 -0.01 0.09 -0.04 3.06 3.11 2jn6A17 TYR 18 HB3 0.02 0.24 0.13 -0.04 2.98 3.32 2jn6A17 TYR 18 HD2 0.01 0.04 -0.01 -0.04 7.15 7.15 2jn6A17 TYR 18 HE2 0.01 -0.04 0.01 -0.04 6.85 6.79 2jn6A17 GLU 19 H 0.04 0.35 -0.47 -0.55 8.60 7.98 2jn6A17 GLU 19 HA -0.15 0.03 0.55 -0.75 4.29 3.97 2jn6A17 GLU 19 HB2 -0.00 0.31 0.16 -0.04 2.09 2.51 2jn6A17 GLU 19 HB3 -0.03 -0.07 0.08 -0.04 1.99 1.93 2jn6A17 GLU 19 HG2 0.05 0.08 0.04 -0.04 2.34 2.47 2jn6A17 GLU 19 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 2jn6A17 ASN 20 H -0.04 0.43 -0.62 -0.55 8.53 7.75 2jn6A17 ASN 20 HA -0.05 0.10 0.75 -0.75 4.76 4.80 2jn6A17 ASN 20 HB2 -0.02 0.25 0.16 -0.04 2.88 3.23 2jn6A17 ASN 20 HB3 -0.02 -0.09 0.17 -0.04 2.79 2.81 2jn6A17 ASN 20 HD21 -0.01 0.22 0.06 -0.04 7.03 7.26 2jn6A17 ASN 20 HD22 -0.01 -0.07 -0.07 -0.04 7.74 7.55 2jn6A17 SER 21 H -0.16 0.30 -0.60 -0.55 8.46 7.45 2jn6A17 SER 21 HA -0.06 0.36 0.37 -0.75 4.49 4.41 2jn6A17 SER 21 HB2 -0.14 -0.14 0.04 -0.04 3.95 3.67 2jn6A17 SER 21 HB3 -0.30 0.06 0.16 -0.04 3.93 3.81 2jn6A17 ASP 22 H -0.08 0.17 -0.25 -0.55 8.40 7.69 2jn6A17 ASP 22 HA -0.04 0.07 0.41 -0.75 4.63 4.32 2jn6A17 ASP 22 HB2 -0.04 0.02 0.01 -0.04 2.71 2.66 2jn6A17 ASP 22 HB3 -0.03 0.01 0.04 -0.04 2.70 2.68 2jn6A17 GLY 23 H -0.03 0.29 -0.60 -0.55 8.43 7.54 2jn6A17 GLY 23 HA2 -0.01 0.16 0.84 -0.51 4.01 4.49 2jn6A17 GLY 23 HA3 -0.01 -0.01 0.27 -0.51 4.01 3.75 2jn6A17 ALA 24 H -0.02 0.33 -0.30 -0.55 8.40 7.86 2jn6A17 ALA 24 HA 0.01 0.00 0.58 -0.75 4.34 4.18 2jn6A17 ALA 24 HB3 0.01 0.03 -0.10 -0.04 1.41 1.31 2jn6A17 SER 25 H 0.02 0.14 0.10 -0.55 8.46 8.17 2jn6A17 SER 25 HA 0.02 0.15 0.38 -0.75 4.49 4.29 2jn6A17 SER 25 HB2 0.02 0.16 0.15 -0.04 3.95 4.25 2jn6A17 SER 25 HB3 0.03 -0.12 0.09 -0.04 3.93 3.88 2jn6A17 LEU 26 H 0.06 0.18 0.21 -0.55 8.37 8.28 2jn6A17 LEU 26 HA 0.17 0.16 0.37 -0.75 4.35 4.30 2jn6A17 LEU 26 HB2 0.16 0.07 0.19 -0.04 1.64 2.03 2jn6A17 LEU 26 HB3 0.07 -0.05 0.14 -0.04 1.64 1.75 2jn6A17 LEU 26 HG 0.14 0.04 0.08 -0.04 1.64 1.86 2jn6A17 LEU 26 HD13 0.09 0.01 0.03 -0.04 0.93 1.02 2jn6A17 LEU 26 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.69 2jn6A17 GLN 27 H 0.04 0.10 -0.12 -0.55 8.47 7.95 2jn6A17 GLN 27 HA 0.01 0.04 0.41 -0.75 4.36 4.06 2jn6A17 GLN 27 HB2 0.01 -0.00 0.11 -0.04 2.15 2.23 2jn6A17 GLN 27 HB3 0.02 0.05 0.04 -0.04 2.02 2.08 2jn6A17 GLN 27 HG2 0.01 0.08 -0.05 -0.04 2.40 2.40 2jn6A17 GLN 27 HG3 0.01 -0.02 -0.02 -0.04 2.39 2.31 2jn6A17 GLN 27 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 2jn6A17 GLN 27 HE22 -0.00 0.05 -0.00 -0.04 7.69 7.70 2jn6A17 GLN 28 H 0.03 0.11 -0.39 -0.55 8.47 7.67 2jn6A17 GLN 28 HA 0.02 0.05 0.28 -0.75 4.36 3.95 2jn6A17 GLN 28 HB2 0.03 0.09 0.06 -0.04 2.15 2.29 2jn6A17 GLN 28 HB3 0.02 0.05 -0.06 -0.04 2.02 2.00 2jn6A17 GLN 28 HG2 0.02 -0.06 -0.01 -0.04 2.40 2.31 2jn6A17 GLN 28 HG3 0.02 0.00 0.02 -0.04 2.39 2.39 2jn6A17 GLN 28 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 2jn6A17 GLN 28 HE22 0.02 0.37 0.01 -0.04 7.69 8.05 2jn6A17 ILE 29 H 0.05 0.43 -0.33 -0.55 8.25 7.84 2jn6A17 ILE 29 HA 0.03 0.07 0.34 -0.75 4.18 3.87 2jn6A17 ILE 29 HB 0.07 0.06 0.12 -0.04 1.89 2.11 2jn6A17 ILE 29 HG12 0.08 0.23 -0.14 -0.04 1.49 1.62 2jn6A17 ILE 29 HG13 0.18 -0.05 -0.11 -0.04 1.21 1.19 2jn6A17 ILE 29 HG23 0.06 -0.02 -0.16 -0.04 0.93 0.78 2jn6A17 ILE 29 HD13 0.04 0.00 -0.22 -0.04 0.88 0.66 2jn6A17 ALA 30 H 0.02 0.39 -0.08 -0.55 8.40 8.19 2jn6A17 ALA 30 HA 0.02 0.01 0.43 -0.75 4.34 4.05 2jn6A17 ALA 30 HB3 -0.03 0.06 -0.03 -0.04 1.41 1.37 2jn6A17 ASN 31 H 0.02 0.48 -0.22 -0.55 8.53 8.27 2jn6A17 ASN 31 HA 0.02 0.01 0.39 -0.75 4.76 4.42 2jn6A17 ASN 31 HB2 0.01 0.02 0.02 -0.04 2.88 2.89 2jn6A17 ASN 31 HB3 0.02 0.02 0.08 -0.04 2.79 2.87 2jn6A17 ASN 31 HD21 0.01 0.00 -0.09 -0.04 7.03 6.92 2jn6A17 ASN 31 HD22 0.01 -0.04 -0.06 -0.04 7.74 7.62 2jn6A17 ASP 32 H 0.03 0.61 -0.16 -0.55 8.40 8.34 2jn6A17 ASP 32 HA 0.04 0.01 0.39 -0.75 4.63 4.31 2jn6A17 ASP 32 HB2 0.03 0.03 0.09 -0.04 2.71 2.82 2jn6A17 ASP 32 HB3 0.03 0.06 0.13 -0.04 2.70 2.88 2jn6A17 LEU 33 H 0.06 0.31 -0.22 -0.55 8.37 7.98 2jn6A17 LEU 33 HA 0.16 0.04 0.36 -0.75 4.35 4.15 2jn6A17 LEU 33 HB2 0.13 -0.02 0.10 -0.04 1.64 1.81 2jn6A17 LEU 33 HB3 0.39 -0.06 -0.04 -0.04 1.64 1.88 2jn6A17 LEU 33 HG -0.00 0.22 0.09 -0.04 1.64 1.90 2jn6A17 LEU 33 HD13 -0.23 -0.04 -0.05 -0.04 0.93 0.57 2jn6A17 LEU 33 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.69 2jn6A17 GLY 34 H 0.09 0.40 -0.21 -0.55 8.43 8.16 2jn6A17 GLY 34 HA2 0.06 0.05 0.26 -0.51 4.01 3.86 2jn6A17 GLY 34 HA3 0.08 0.16 0.83 -0.51 4.01 4.57 2jn6A17 ILE 35 H 0.07 0.52 0.21 -0.55 8.25 8.50 2jn6A17 ILE 35 HA 0.02 0.20 0.89 -0.75 4.18 4.53 2jn6A17 ILE 35 HB -0.16 -0.09 0.02 -0.04 1.89 1.61 2jn6A17 ILE 35 HG12 0.13 0.04 0.03 -0.04 1.49 1.65 2jn6A17 ILE 35 HG13 -0.03 -0.04 -0.12 -0.04 1.21 0.97 2jn6A17 ILE 35 HG23 0.42 0.02 -0.25 -0.04 0.93 1.08 2jn6A17 ILE 35 HD13 0.10 -0.01 -0.11 -0.04 0.88 0.82 2jn6A17 ASN 36 H -0.11 0.15 0.13 -0.55 8.53 8.15 2jn6A17 ASN 36 HA -0.07 0.16 0.49 -0.75 4.76 4.59 2jn6A17 ASN 36 HB2 -0.09 0.17 0.15 -0.04 2.88 3.07 2jn6A17 ASN 36 HB3 -0.17 -0.15 0.13 -0.04 2.79 2.56 2jn6A17 ASN 36 HD21 -0.05 0.11 0.06 -0.04 7.03 7.11 2jn6A17 ASN 36 HD22 -0.05 0.05 0.06 -0.04 7.74 7.75 2jn6A17 ARG 37 H -0.07 0.22 0.20 -0.55 8.46 8.25 2jn6A17 ARG 37 HA -0.08 0.15 0.33 -0.75 4.34 3.99 2jn6A17 ARG 37 HB2 -0.06 0.01 0.05 -0.04 1.90 1.86 2jn6A17 ARG 37 HB3 -0.04 0.04 0.08 -0.04 1.80 1.83 2jn6A17 ARG 37 HG2 -0.04 -0.05 0.17 -0.04 1.67 1.70 2jn6A17 ARG 37 HG3 -0.03 0.04 0.06 -0.04 1.67 1.71 2jn6A17 ARG 37 HD2 -0.02 0.00 0.07 -0.04 3.22 3.24 2jn6A17 ARG 37 HD3 -0.04 0.03 0.01 -0.04 3.22 3.19 2jn6A17 VAL 38 H -0.11 0.07 -0.17 -0.55 8.24 7.48 2jn6A17 VAL 38 HA -0.11 0.14 0.49 -0.75 4.13 3.90 2jn6A17 VAL 38 HB -0.11 -0.01 0.03 -0.04 2.12 1.99 2jn6A17 VAL 38 HG13 -0.09 0.02 -0.06 -0.04 0.97 0.81 2jn6A17 VAL 38 HG23 -0.06 0.02 0.02 -0.04 0.95 0.88 2jn6A17 THR 39 H -0.23 0.01 -0.30 -0.55 8.28 7.22 2jn6A17 THR 39 HA -0.45 0.07 0.38 -0.75 4.39 3.64 2jn6A17 THR 39 HB -0.51 0.12 0.06 -0.04 4.32 3.95 2jn6A17 THR 39 HG23 -1.09 0.02 -0.02 -0.04 1.22 0.09 2jn6A17 LEU 40 H -0.33 0.48 -0.34 -0.55 8.37 7.64 2jn6A17 LEU 40 HA -0.24 0.05 0.40 -0.75 4.35 3.80 2jn6A17 LEU 40 HB2 -0.13 0.03 0.01 -0.04 1.64 1.51 2jn6A17 LEU 40 HB3 -0.15 0.16 0.12 -0.04 1.64 1.73 2jn6A17 LEU 40 HG -0.14 -0.01 -0.30 -0.04 1.64 1.15 2jn6A17 LEU 40 HD13 0.04 0.02 -0.11 -0.04 0.93 0.84 2jn6A17 LEU 40 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.78 2jn6A17 LYS 41 H -0.18 0.41 -0.13 -0.55 8.42 7.97 2jn6A17 LYS 41 HA -0.19 0.03 0.35 -0.75 4.32 3.76 2jn6A17 LYS 41 HB2 -0.13 0.06 0.16 -0.04 1.87 1.92 2jn6A17 LYS 41 HB3 -0.12 0.09 0.16 -0.04 1.79 1.88 2jn6A17 LYS 41 HG2 -0.07 -0.01 -0.12 -0.04 1.46 1.21 2jn6A17 LYS 41 HG3 -0.12 -0.00 0.04 -0.04 1.46 1.34 2jn6A17 LYS 41 HD2 -0.07 -0.02 0.00 -0.04 1.69 1.57 2jn6A17 LYS 41 HD3 -0.06 -0.00 -0.02 -0.04 1.68 1.56 2jn6A17 LYS 41 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 2jn6A17 LYS 41 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 2jn6A17 ASN 42 H -0.18 0.61 -0.28 -0.55 8.53 8.14 2jn6A17 ASN 42 HA -0.02 0.01 0.37 -0.75 4.76 4.37 2jn6A17 ASN 42 HB2 -0.18 0.12 0.13 -0.04 2.88 2.91 2jn6A17 ASN 42 HB3 -0.29 0.11 0.15 -0.04 2.79 2.73 2jn6A17 ASN 42 HD21 -0.09 0.00 -0.01 -0.04 7.03 6.89 2jn6A17 ASN 42 HD22 0.03 -0.00 -0.03 -0.04 7.74 7.70 2jn6A17 TRP 43 H -0.10 0.58 -0.09 -0.55 7.97 7.82 2jn6A17 TRP 43 HA 0.33 -0.03 0.44 -0.75 4.62 4.60 2jn6A17 TRP 43 HB2 -0.02 0.17 0.17 -0.04 3.23 3.51 2jn6A17 TRP 43 HB3 -0.06 -0.06 0.04 -0.04 3.23 3.11 2jn6A17 TRP 43 HD1 0.23 -0.05 -0.03 -0.04 7.22 7.33 2jn6A17 TRP 43 HE1 -0.03 -0.00 -0.02 -0.04 10.20 10.11 2jn6A17 TRP 43 HE3 -0.06 0.03 -0.01 -0.04 7.59 7.52 2jn6A17 TRP 43 HZ2 -0.14 0.02 -0.04 -0.04 7.44 7.24 2jn6A17 TRP 43 HZ3 0.23 0.04 -0.13 -0.04 7.13 7.23 2jn6A17 TRP 43 HH2 0.16 0.04 -0.07 -0.04 7.19 7.28 2jn6A17 ILE 44 H 0.13 0.57 -0.25 -0.55 8.25 8.15 2jn6A17 ILE 44 HA 0.12 -0.02 0.36 -0.75 4.18 3.90 2jn6A17 ILE 44 HB -0.09 0.13 0.16 -0.04 1.89 2.04 2jn6A17 ILE 44 HG12 -0.02 -0.05 -0.02 -0.04 1.49 1.35 2jn6A17 ILE 44 HG13 -0.03 0.33 -0.02 -0.04 1.21 1.44 2jn6A17 ILE 44 HG23 -0.04 -0.01 -0.09 -0.04 0.93 0.75 2jn6A17 ILE 44 HD13 -0.66 -0.03 -0.11 -0.04 0.88 0.03 2jn6A17 ILE 45 H 0.05 0.59 -0.11 -0.55 8.25 8.23 2jn6A17 ILE 45 HA 0.04 0.06 0.39 -0.75 4.18 3.91 2jn6A17 ILE 45 HB 0.03 0.06 0.16 -0.04 1.89 2.10 2jn6A17 ILE 45 HG12 0.00 -0.03 0.00 -0.04 1.49 1.42 2jn6A17 ILE 45 HG13 -0.01 0.23 0.10 -0.04 1.21 1.48 2jn6A17 ILE 45 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.80 2jn6A17 ILE 45 HD13 -0.01 -0.03 -0.04 -0.04 0.88 0.75 2jn6A17 LYS 46 H 0.12 0.57 -0.04 -0.55 8.42 8.52 2jn6A17 LYS 46 HA -0.02 0.06 0.38 -0.75 4.32 3.98 2jn6A17 LYS 46 HB2 0.03 -0.01 0.09 -0.04 1.87 1.94 2jn6A17 LYS 46 HB3 0.12 0.00 0.16 -0.04 1.79 2.04 2jn6A17 LYS 46 HG2 -0.62 -0.00 -0.25 -0.04 1.46 0.54 2jn6A17 LYS 46 HG3 -0.17 -0.01 -0.00 -0.04 1.46 1.24 2jn6A17 LYS 46 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.60 2jn6A17 LYS 46 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 2jn6A17 LYS 46 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.85 2jn6A17 LYS 46 HE3 -0.48 -0.02 -0.05 -0.04 2.99 2.40 2jn6A17 TYR 47 H 0.30 0.71 0.07 -0.55 8.29 8.82 2jn6A17 TYR 47 HA 0.03 0.04 0.42 -0.75 4.56 4.30 2jn6A17 TYR 47 HB2 0.05 0.22 0.08 -0.04 3.06 3.36 2jn6A17 TYR 47 HB3 -0.00 -0.06 0.02 -0.04 2.98 2.90 2jn6A17 TYR 47 HD2 0.06 0.07 0.11 -0.04 7.15 7.34 2jn6A17 TYR 47 HE2 0.02 -0.02 -0.00 -0.04 6.85 6.81 2jn6A17 GLY 48 H 0.15 0.35 -0.27 -0.55 8.43 8.11 2jn6A17 GLY 48 HA2 0.08 0.02 0.51 -0.51 4.01 4.11 2jn6A17 GLY 48 HA3 0.08 0.16 0.33 -0.51 4.01 4.07 2jn6A17 SER 49 H 0.04 0.18 -0.79 -0.55 8.46 7.34 2jn6A17 SER 49 HA 0.03 0.06 0.56 -0.75 4.49 4.39 2jn6A17 SER 49 HB2 0.01 0.15 0.14 -0.04 3.95 4.21 2jn6A17 SER 49 HB3 -0.01 0.17 0.12 -0.04 3.93 4.17 2jn6A17 ASN 50 H 0.03 0.26 -0.36 -0.55 8.53 7.92 2jn6A17 ASN 50 HA 0.04 -0.06 0.37 -0.75 4.76 4.35 2jn6A17 ASN 50 HB2 0.06 0.22 0.11 -0.04 2.88 3.22 2jn6A17 ASN 50 HB3 0.05 -0.15 -0.15 -0.04 2.79 2.49 2jn6A17 ASN 50 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.92 2jn6A17 ASN 50 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.68 2jn6A17 HIS 51 H 0.13 0.10 0.20 -0.55 8.41 8.29 2jn6A17 HIS 51 HA 0.01 0.16 0.48 -0.75 4.63 4.53 2jn6A17 HIS 51 HB2 0.01 0.06 0.14 -0.04 3.26 3.43 2jn6A17 HIS 51 HB3 0.01 -0.04 0.13 -0.04 3.20 3.25 2jn6A17 HIS 51 HD2 0.01 -0.02 -0.19 -0.04 6.97 6.72 2jn6A17 HIS 51 HE1 0.01 -0.02 0.01 -0.04 7.75 7.71 2jn6A17 ASN 52 H 0.10 0.11 -0.19 -0.55 8.53 8.01 2jn6A17 ASN 52 HA -0.01 0.06 0.41 -0.75 4.76 4.47 2jn6A17 ASN 52 HB2 -0.01 0.24 -0.21 -0.04 2.88 2.85 2jn6A17 ASN 52 HB3 0.12 -0.01 -0.05 -0.04 2.79 2.80 2jn6A17 ASN 52 HD21 0.01 0.07 0.00 -0.04 7.03 7.07 2jn6A17 ASN 52 HD22 0.01 -0.03 0.02 -0.04 7.74 7.69 2jn6A17 VAL 53 H 0.02 0.18 0.04 -0.55 8.24 7.93 2jn6A17 VAL 53 HA 0.04 0.09 0.36 -0.75 4.13 3.86 2jn6A17 VAL 53 HB 0.02 0.00 -0.10 -0.04 2.12 2.00 2jn6A17 VAL 53 HG13 0.03 0.02 -0.00 -0.04 0.97 0.98 2jn6A17 VAL 53 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 2jn6A17 GLN 54 H 0.02 -0.02 -0.27 -0.55 8.47 7.66 2jn6A17 GLN 54 HA 0.02 -0.04 0.31 -0.75 4.36 3.90 2jn6A17 GLN 54 HB2 0.03 0.20 -0.15 -0.04 2.15 2.19 2jn6A17 GLN 54 HB3 0.02 -0.02 0.04 -0.04 2.02 2.02 2jn6A17 GLN 54 HG2 0.05 -0.05 -0.23 -0.04 2.40 2.13 2jn6A17 GLN 54 HG3 0.04 0.02 -0.06 -0.04 2.39 2.35 2jn6A17 GLN 54 HE21 0.02 -0.08 -0.00 -0.04 6.97 6.87 2jn6A17 GLN 54 HE22 0.02 0.02 0.01 -0.04 7.69 7.70 2jn6A17 GLY 55 H 0.01 0.17 0.04 -0.55 8.43 8.10 2jn6A17 GLY 55 HA2 0.01 0.06 0.22 -0.51 4.01 3.78 2jn6A17 GLY 55 HA3 0.01 0.13 0.66 -0.51 4.01 4.31 2jn6A17 THR 56 H 0.00 0.24 -0.03 -0.55 8.28 7.95 2jn6A17 THR 56 HA 0.00 0.11 0.79 -0.75 4.39 4.53 2jn6A17 THR 56 HB -0.00 0.02 0.01 -0.04 4.32 4.31 2jn6A17 THR 56 HG23 0.00 0.02 -0.09 -0.04 1.22 1.12 2jn6A17 THR 57 H -0.00 0.14 0.02 -0.55 8.28 7.89 2jn6A17 THR 57 HA -0.00 0.12 0.53 -0.75 4.39 4.27 2jn6A17 THR 57 HB -0.01 0.03 -0.02 -0.04 4.32 4.28 2jn6A17 THR 57 HG23 -0.00 0.00 -0.05 -0.04 1.22 1.13 2jn6A17 PRO 58 HA -0.01 0.07 0.40 -0.51 4.44 4.40 2jn6A17 PRO 58 HB2 -0.01 -0.07 0.17 -0.04 2.28 2.33 2jn6A17 PRO 58 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 2jn6A17 PRO 58 HG2 -0.02 -0.01 0.14 -0.04 2.03 2.10 2jn6A17 PRO 58 HG3 -0.01 0.14 0.14 -0.04 2.03 2.25 2jn6A17 PRO 58 HD2 -0.01 0.03 0.19 -0.04 3.68 3.85 2jn6A17 PRO 58 HD3 -0.01 0.19 0.28 -0.04 3.65 4.07 2jn6A17 SER 59 H -0.00 0.26 0.27 -0.55 8.46 8.44 2jn6A17 SER 59 HA -0.00 0.16 0.51 -0.75 4.49 4.40 2jn6A17 SER 59 HB2 -0.00 0.01 0.08 -0.04 3.95 4.00 2jn6A17 SER 59 HB3 -0.00 0.10 0.12 -0.04 3.93 4.10 2jn6A17 ALA 60 H -0.01 0.09 -0.17 -0.55 8.40 7.77 2jn6A17 ALA 60 HA -0.00 0.11 0.38 -0.75 4.34 4.08 2jn6A17 ALA 60 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 2jn6A17 ALA 61 H -0.00 0.28 -0.68 -0.55 8.40 7.45 2jn6A17 ALA 61 HA -0.00 0.06 0.33 -0.75 4.34 3.97 2jn6A17 ALA 61 HB3 0.00 0.04 0.04 -0.04 1.41 1.44 2jn6A17 VAL 62 H 0.00 0.41 -0.53 -0.55 8.24 7.57 2jn6A17 VAL 62 HA 0.01 0.13 0.57 -0.75 4.13 4.08 2jn6A17 VAL 62 HB 0.00 0.07 0.09 -0.04 2.12 2.25 2jn6A17 VAL 62 HG13 0.00 0.00 -0.02 -0.04 0.97 0.91 2jn6A17 VAL 62 HG23 0.00 0.00 0.03 -0.04 0.95 0.94 2jn6A17 SER 63 H 0.00 0.27 -0.13 -0.55 8.46 8.05 2jn6A17 SER 63 HA 0.00 0.13 0.47 -0.75 4.49 4.34 2jn6A17 SER 63 HB2 -0.00 0.08 0.15 -0.04 3.95 4.14 2jn6A17 SER 63 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 2jn6A17 GLU 64 H 0.00 0.26 -0.13 -0.55 8.60 8.18 2jn6A17 GLU 64 HA 0.00 0.08 0.28 -0.75 4.29 3.89 2jn6A17 GLU 64 HB2 -0.00 0.05 0.10 -0.04 2.09 2.19 2jn6A17 GLU 64 HB3 0.00 0.06 -0.06 -0.04 1.99 1.95 2jn6A17 GLU 64 HG2 -0.01 0.03 -0.00 -0.04 2.34 2.31 2jn6A17 GLU 64 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.33 2jn6A17 ALA 65 H 0.01 0.22 -0.68 -0.55 8.40 7.41 2jn6A17 ALA 65 HA 0.03 0.01 0.31 -0.75 4.34 3.93 2jn6A17 ALA 65 HB3 0.02 0.09 0.06 -0.04 1.41 1.55 2jn6A17 GLU 66 H 0.01 0.38 -0.45 -0.55 8.60 7.99 2jn6A17 GLU 66 HA 0.01 0.07 0.41 -0.75 4.29 4.03 2jn6A17 GLU 66 HB2 0.01 0.07 0.15 -0.04 2.09 2.28 2jn6A17 GLU 66 HB3 0.01 0.00 0.11 -0.04 1.99 2.07 2jn6A17 GLU 66 HG2 0.01 -0.01 -0.10 -0.04 2.34 2.19 2jn6A17 GLU 66 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 2jn6A17 GLN 67 H 0.01 0.26 -0.13 -0.55 8.47 8.06 2jn6A17 GLN 67 HA 0.01 0.09 0.50 -0.75 4.36 4.20 2jn6A17 GLN 67 HB2 0.00 0.10 0.14 -0.04 2.15 2.35 2jn6A17 GLN 67 HB3 0.00 0.00 0.05 -0.04 2.02 2.04 2jn6A17 GLN 67 HG2 0.00 0.02 0.01 -0.04 2.40 2.39 2jn6A17 GLN 67 HG3 0.00 -0.03 0.04 -0.04 2.39 2.36 2jn6A17 GLN 67 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 2jn6A17 GLN 67 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2jn6A17 ILE 68 H 0.01 0.49 -0.08 -0.55 8.25 8.13 2jn6A17 ILE 68 HA 0.01 0.04 0.39 -0.75 4.18 3.87 2jn6A17 ILE 68 HB 0.03 0.04 0.13 -0.04 1.89 2.05 2jn6A17 ILE 68 HG12 -0.00 -0.01 -0.02 -0.04 1.49 1.42 2jn6A17 ILE 68 HG13 0.01 0.21 -0.06 -0.04 1.21 1.33 2jn6A17 ILE 68 HG23 0.04 0.01 -0.12 -0.04 0.93 0.81 2jn6A17 ILE 68 HD13 0.02 -0.02 -0.14 -0.04 0.88 0.70 2jn6A17 ARG 69 H 0.02 0.60 -0.18 -0.55 8.46 8.35 2jn6A17 ARG 69 HA 0.03 0.06 0.37 -0.75 4.34 4.04 2jn6A17 ARG 69 HB2 0.03 0.07 0.13 -0.04 1.90 2.09 2jn6A17 ARG 69 HB3 0.02 0.08 0.10 -0.04 1.80 1.96 2jn6A17 ARG 69 HG2 0.02 -0.05 -0.05 -0.04 1.67 1.55 2jn6A17 ARG 69 HG3 0.03 -0.00 0.05 -0.04 1.67 1.70 2jn6A17 ARG 69 HD2 0.02 0.00 -0.00 -0.04 3.22 3.20 2jn6A17 ARG 69 HD3 0.02 0.01 -0.01 -0.04 3.22 3.19 2jn6A17 GLN 70 H 0.01 0.29 -0.31 -0.55 8.47 7.91 2jn6A17 GLN 70 HA 0.01 0.03 0.51 -0.75 4.36 4.15 2jn6A17 GLN 70 HB2 0.01 0.15 0.21 -0.04 2.15 2.48 2jn6A17 GLN 70 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 2jn6A17 GLN 70 HG2 0.01 -0.02 0.07 -0.04 2.40 2.41 2jn6A17 GLN 70 HG3 0.01 -0.03 0.03 -0.04 2.39 2.35 2jn6A17 GLN 70 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.89 2jn6A17 GLN 70 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.63 2jn6A17 LEU 71 H 0.01 0.45 -0.19 -0.55 8.37 8.09 2jn6A17 LEU 71 HA 0.01 0.01 0.40 -0.75 4.35 4.02 2jn6A17 LEU 71 HB2 0.00 0.01 0.11 -0.04 1.64 1.72 2jn6A17 LEU 71 HB3 0.01 0.07 0.19 -0.04 1.64 1.87 2jn6A17 LEU 71 HG 0.00 0.04 -0.16 -0.04 1.64 1.49 2jn6A17 LEU 71 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 2jn6A17 LEU 71 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 2jn6A17 LYS 72 H 0.02 0.53 -0.06 -0.55 8.42 8.36 2jn6A17 LYS 72 HA 0.02 0.06 0.52 -0.75 4.32 4.17 2jn6A17 LYS 72 HB2 0.04 0.03 0.06 -0.04 1.87 1.95 2jn6A17 LYS 72 HB3 0.03 -0.05 0.08 -0.04 1.79 1.82 2jn6A17 LYS 72 HG2 0.04 0.13 0.09 -0.04 1.46 1.68 2jn6A17 LYS 72 HG3 0.03 -0.01 -0.33 -0.04 1.46 1.12 2jn6A17 LYS 72 HD2 0.08 -0.03 -0.04 -0.04 1.69 1.65 2jn6A17 LYS 72 HD3 0.06 -0.11 -0.07 -0.04 1.68 1.52 2jn6A17 LYS 72 HE2 0.05 -0.09 -0.12 -0.04 2.99 2.79 2jn6A17 LYS 72 HE3 0.06 0.03 -0.03 -0.04 2.99 3.00 2jn6A17 LYS 73 H 0.02 0.12 -0.62 -0.55 8.42 7.39 2jn6A17 LYS 73 HA 0.01 0.01 0.36 -0.75 4.32 3.94 2jn6A17 LYS 73 HB2 0.01 0.16 0.01 -0.04 1.87 2.02 2jn6A17 LYS 73 HB3 0.01 -0.12 0.02 -0.04 1.79 1.66 2jn6A17 LYS 73 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 2jn6A17 LYS 73 HG3 0.01 0.19 -0.28 -0.04 1.46 1.34 2jn6A17 LYS 73 HD2 0.01 0.00 -0.05 -0.04 1.69 1.61 2jn6A17 LYS 73 HD3 0.01 -0.10 -0.01 -0.04 1.68 1.54 2jn6A17 LYS 73 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2jn6A17 LYS 73 HE3 0.01 0.09 0.02 -0.04 2.99 3.06 2jn6A17 GLU 74 H 0.02 0.22 0.10 -0.55 8.60 8.39 2jn6A17 GLU 74 HA 0.02 0.09 0.55 -0.75 4.29 4.20 2jn6A17 GLU 74 HB2 0.02 0.02 0.11 -0.04 2.09 2.21 2jn6A17 GLU 74 HB3 0.02 -0.05 0.14 -0.04 1.99 2.06 2jn6A17 GLU 74 HG2 0.02 -0.01 -0.20 -0.04 2.34 2.10 2jn6A17 GLU 74 HG3 0.02 0.05 0.00 -0.04 2.34 2.37 2jn6A17 ASN 75 H 0.02 0.21 0.28 -0.55 8.53 8.49 2jn6A17 ASN 75 HA 0.01 0.22 0.89 -0.75 4.76 5.13 2jn6A17 ASN 75 HB2 0.01 -0.17 0.14 -0.04 2.88 2.82 2jn6A17 ASN 75 HB3 0.01 0.20 -0.01 -0.04 2.79 2.95 2jn6A17 ASN 75 HD21 0.02 0.45 0.19 -0.04 7.03 7.64 2jn6A17 ASN 75 HD22 0.02 0.01 0.11 -0.04 7.74 7.83 2jn6A17 ALA 76 H 0.01 0.22 0.18 -0.55 8.40 8.26 2jn6A17 ALA 76 HA 0.01 0.15 0.40 -0.75 4.34 4.15 2jn6A17 ALA 76 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 2jn6A17 LEU 77 H 0.01 0.07 -0.18 -0.55 8.37 7.73 2jn6A17 LEU 77 HA 0.01 0.12 0.37 -0.75 4.35 4.09 2jn6A17 LEU 77 HB2 0.01 -0.00 0.08 -0.04 1.64 1.69 2jn6A17 LEU 77 HB3 0.01 0.07 0.01 -0.04 1.64 1.68 2jn6A17 LEU 77 HG 0.01 -0.09 0.08 -0.04 1.64 1.59 2jn6A17 LEU 77 HD13 0.00 0.03 0.02 -0.04 0.93 0.94 2jn6A17 LEU 77 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 2jn6A17 GLN 78 H 0.01 0.13 -0.16 -0.55 8.47 7.90 2jn6A17 GLN 78 HA 0.01 0.08 0.35 -0.75 4.36 4.05 2jn6A17 GLN 78 HB2 0.02 0.06 0.09 -0.04 2.15 2.28 2jn6A17 GLN 78 HB3 0.02 0.06 -0.00 -0.04 2.02 2.05 2jn6A17 GLN 78 HG2 0.01 -0.13 0.04 -0.04 2.40 2.29 2jn6A17 GLN 78 HG3 0.02 0.14 0.05 -0.04 2.39 2.56 2jn6A17 GLN 78 HE21 0.03 0.19 -0.04 -0.04 6.97 7.10 2jn6A17 GLN 78 HE22 0.02 -0.07 -0.06 -0.04 7.69 7.54 2jn6A17 ARG 79 H 0.02 0.13 -0.54 -0.55 8.46 7.52 2jn6A17 ARG 79 HA 0.02 0.11 0.48 -0.75 4.34 4.20 2jn6A17 ARG 79 HB2 0.02 0.04 0.05 -0.04 1.90 1.97 2jn6A17 ARG 79 HB3 0.01 0.06 0.09 -0.04 1.80 1.92 2jn6A17 ARG 79 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.60 2jn6A17 ARG 79 HG3 0.01 0.01 0.01 -0.04 1.67 1.65 2jn6A17 ARG 79 HD2 0.01 -0.01 0.02 -0.04 3.22 3.21 2jn6A17 ARG 79 HD3 0.02 0.02 0.07 -0.04 3.22 3.28 2jn6A17 ALA 80 H 0.02 0.35 -0.19 -0.55 8.40 8.03 2jn6A17 ALA 80 HA 0.02 0.09 0.53 -0.75 4.34 4.23 2jn6A17 ALA 80 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 2jn6A17 ARG 81 H 0.02 0.22 -0.44 -0.55 8.46 7.71 2jn6A17 ARG 81 HA 0.01 0.02 0.24 -0.75 4.34 3.87 2jn6A17 ARG 81 HB2 0.01 0.17 0.03 -0.04 1.90 2.07 2jn6A17 ARG 81 HB3 0.01 -0.07 0.03 -0.04 1.80 1.72 2jn6A17 ARG 81 HG2 -0.00 -0.05 -0.01 -0.04 1.67 1.56 2jn6A17 ARG 81 HG3 0.01 0.32 0.02 -0.04 1.67 1.98 2jn6A17 ARG 81 HD2 0.00 -0.06 -0.09 -0.04 3.22 3.04 2jn6A17 ARG 81 HD3 0.01 0.00 -0.05 -0.04 3.22 3.15 2jn6A17 THR 82 H 0.03 0.16 -0.75 -0.55 8.28 7.18 2jn6A17 THR 82 HA 0.03 -0.08 0.41 -0.75 4.39 4.00 2jn6A17 THR 82 HB 0.02 -0.07 0.19 -0.04 4.32 4.43 2jn6A17 THR 82 HG23 0.02 -0.03 -0.00 -0.04 1.22 1.17 2jn6A17 ARG 83 H 0.04 0.19 0.08 -0.55 8.46 8.22 2jn6A17 ARG 83 HA 0.09 0.17 0.89 -0.75 4.34 4.73 2jn6A17 ARG 83 HB2 0.01 -0.02 0.05 -0.04 1.90 1.90 2jn6A17 ARG 83 HB3 -0.00 0.02 -0.01 -0.04 1.80 1.76 2jn6A17 ARG 83 HG2 0.02 0.03 0.05 -0.04 1.67 1.72 2jn6A17 ARG 83 HG3 0.02 -0.04 -0.23 -0.04 1.67 1.38 2jn6A17 ARG 83 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2jn6A17 ARG 83 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2jn6A17 HIS 84 H 0.05 0.16 0.17 -0.55 8.41 8.24 2jn6A17 HIS 84 HA 0.01 0.23 0.96 -0.75 4.63 5.07 2jn6A17 HIS 84 HB2 0.01 -0.01 0.09 -0.04 3.26 3.31 2jn6A17 HIS 84 HB3 0.01 0.05 -0.12 -0.04 3.20 3.09 2jn6A17 HIS 84 HD2 0.01 0.02 0.05 -0.04 6.97 7.00 2jn6A17 HIS 84 HE1 0.01 -0.14 0.04 -0.04 7.75 7.62 2jn6A17 PRO 85 HA -0.08 0.09 0.47 -0.51 4.44 4.40 2jn6A17 PRO 85 HB2 0.00 0.02 -0.01 -0.04 2.28 2.24 2jn6A17 PRO 85 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 2jn6A17 PRO 85 HG2 0.06 -0.00 -0.04 -0.04 2.03 2.01 2jn6A17 PRO 85 HG3 0.03 0.06 0.05 -0.04 2.03 2.13 2jn6A17 PRO 85 HD2 0.13 0.10 0.22 -0.04 3.68 4.09 2jn6A17 PRO 85 HD3 0.04 0.18 0.17 -0.04 3.65 4.00 2jn6A17 ALA 86 H -0.04 0.17 0.14 -0.55 8.40 8.11 2jn6A17 ALA 86 HA -0.05 0.20 0.87 -0.75 4.34 4.61 2jn6A17 ALA 86 HB3 -0.03 0.02 0.11 -0.04 1.41 1.46 2jn6A17 GLU 87 H 0.07 0.31 0.16 -0.55 8.60 8.59 2jn6A17 GLU 87 HA 0.04 0.16 0.59 -0.75 4.29 4.32 2jn6A17 GLU 87 HB2 0.05 0.01 0.06 -0.04 2.09 2.17 2jn6A17 GLU 87 HB3 0.04 0.03 0.08 -0.04 1.99 2.10 2jn6A17 GLU 87 HG2 0.05 0.03 0.02 -0.04 2.34 2.39 2jn6A17 GLU 87 HG3 0.06 0.01 -0.04 -0.04 2.34 2.34 2jn6A17 SER 88 H 0.03 0.08 -0.16 -0.55 8.46 7.86 2jn6A17 SER 88 HA 0.03 0.10 0.29 -0.75 4.49 4.16 2jn6A17 SER 88 HB2 0.02 0.03 -0.03 -0.04 3.95 3.93 2jn6A17 SER 88 HB3 0.03 0.05 0.07 -0.04 3.93 4.03 2jn6A17 CYS 89 H 0.03 0.22 -0.77 -0.55 8.50 7.44 2jn6A17 CYS 89 HA 0.05 0.02 0.30 -0.75 4.58 4.20 2jn6A17 CYS 89 HB2 0.06 0.00 0.06 -0.04 2.97 3.05 2jn6A17 CYS 89 HB3 0.03 -0.03 0.09 -0.04 2.97 3.02 2jn6A17 LEU 90 H 0.04 0.45 -0.38 -0.55 8.37 7.94 2jn6A17 LEU 90 HA 0.05 0.07 0.33 -0.75 4.35 4.04 2jn6A17 LEU 90 HB2 0.02 -0.01 0.07 -0.04 1.64 1.68 2jn6A17 LEU 90 HB3 0.02 -0.04 0.08 -0.04 1.64 1.67 2jn6A17 LEU 90 HG 0.03 0.18 0.07 -0.04 1.64 1.87 2jn6A17 LEU 90 HD13 0.02 0.00 -0.27 -0.04 0.93 0.64 2jn6A17 LEU 90 HD23 0.02 -0.04 0.02 -0.04 0.89 0.85 2jn6A17 GLU 91 H 0.05 0.31 -0.35 -0.55 8.60 8.07 2jn6A17 GLU 91 HA 0.04 0.03 0.51 -0.75 4.29 4.11 2jn6A17 GLU 91 HB2 0.05 0.22 0.17 -0.04 2.09 2.49 2jn6A17 GLU 91 HB3 0.06 0.02 -0.10 -0.04 1.99 1.93 2jn6A17 GLU 91 HG2 0.03 -0.05 0.01 -0.04 2.34 2.30 2jn6A17 GLU 91 HG3 0.02 0.01 0.04 -0.04 2.34 2.38 2jn6A17 HIS 92 H 0.11 0.06 -0.18 -0.55 8.41 7.86 2jn6A17 HIS 92 HA 0.08 -0.08 0.37 -0.75 4.63 4.24 2jn6A17 HIS 92 HB2 0.01 0.04 -0.25 -0.04 3.26 3.02 2jn6A17 HIS 92 HB3 -0.01 0.19 0.09 -0.04 3.20 3.43 2jn6A17 HIS 92 HD2 -0.11 0.03 -0.14 -0.04 6.97 6.70 2jn6A17 HIS 92 HE1 0.02 -0.05 0.02 -0.04 7.75 7.69 2jn6A17 HIS 93 H -0.16 0.05 0.11 -0.55 8.41 7.86 2jn6A17 HIS 93 HA 0.03 0.04 0.47 -0.75 4.63 4.41 2jn6A17 HIS 93 HB2 -0.05 0.04 0.05 -0.04 3.26 3.26 2jn6A17 HIS 93 HB3 -0.10 -0.04 0.12 -0.04 3.20 3.14 2jn6A17 HIS 93 HD2 -0.03 0.02 -0.19 -0.04 6.97 6.72 2jn6A17 HIS 93 HE1 -0.11 0.00 0.02 -0.04 7.75 7.62 2jn6A17 HIS 94 H 0.16 0.14 0.23 -0.55 8.41 8.39 2jn6A17 HIS 94 HA -0.02 0.19 0.93 -0.75 4.63 4.98 2jn6A17 HIS 94 HB2 0.05 -0.01 0.07 -0.04 3.26 3.32 2jn6A17 HIS 94 HB3 0.04 0.16 -0.06 -0.04 3.20 3.30 2jn6A17 HIS 94 HD2 0.03 0.04 0.08 -0.04 6.97 7.07 2jn6A17 HIS 94 HE1 -0.07 -0.04 -0.07 -0.04 7.75 7.52 2jn6A17 HIS 95 H 0.17 0.20 0.15 -0.55 8.41 8.39 2jn6A17 HIS 95 HA -0.05 0.17 0.97 -0.75 4.63 4.96 2jn6A17 HIS 95 HB2 0.04 0.01 -0.06 -0.04 3.26 3.21 2jn6A17 HIS 95 HB3 0.04 0.00 0.06 -0.04 3.20 3.26 2jn6A17 HIS 95 HD2 0.04 0.05 -0.28 -0.04 6.97 6.73 2jn6A17 HIS 95 HE1 0.02 -0.03 0.01 -0.04 7.75 7.72 2jn6A17 HIS 96 H -0.42 0.19 0.16 -0.55 8.41 7.80 2jn6A17 HIS 96 HA -0.11 0.21 0.96 -0.75 4.63 4.93 2jn6A17 HIS 96 HB2 -0.09 0.03 -0.03 -0.04 3.26 3.13 2jn6A17 HIS 96 HB3 -0.08 -0.00 0.06 -0.04 3.20 3.14 2jn6A17 HIS 96 HD2 -0.00 0.06 0.07 -0.04 6.97 7.05 2jn6A17 HIS 96 HE1 0.06 -0.00 -0.01 -0.04 7.75 7.75 2jn6A17 HIS 97 H -0.45 0.17 0.05 -0.55 8.41 7.63 2jn6A17 HIS 97 HA -0.19 0.05 0.19 -0.75 4.63 3.92 2jn6A17 HIS 97 HB2 -0.18 0.31 0.18 -0.04 3.26 3.53 2jn6A17 HIS 97 HB3 -0.07 -0.00 0.11 -0.04 3.20 3.20 2jn6A17 HIS 97 HD2 -0.36 -0.04 -0.21 -0.04 6.97 6.31 2jn6A17 HIS 97 HE1 -0.06 0.00 -0.00 -0.04 7.75 7.65