============================================================================= 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 5.060 3.790 -5.019 -99.200 -91.000 PHE 10 1.000 0.788 -0.485 -1.302 -99.200 -91.000 TYR 18 0.840 4.846 -14.148 -6.156 -99.200 -91.000 TRP 43 1.040 7.416 -1.713 -6.428 -99.200 -91.000 TRP6 43 1.020 5.219 -1.067 -5.860 -99.200 -91.000 TYR 47 0.840 11.951 -2.318 -2.550 -99.200 -91.000 HIS 51 0.900 21.160 -5.372 2.262 -99.200 -91.000 HIS 84 0.900 54.440 -43.446 -7.728 -99.200 -91.000 HIS 92 0.900 68.754 -52.887 -16.788 -99.200 -91.000 HIS 93 0.900 74.565 -54.232 -13.223 -99.200 -91.000 HIS 94 0.900 67.868 -59.066 -7.929 -99.200 -91.000 HIS 95 0.900 76.356 -55.057 -5.477 -99.200 -91.000 HIS 96 0.900 69.093 -57.203 -1.233 -99.200 -91.000 HIS 97 0.900 72.094 -54.343 1.965 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jn6A19 MET 1 HA -0.01 -0.04 0.20 -0.75 4.52 3.92 2jn6A19 MET 1 HB2 0.00 -0.01 0.05 -0.04 2.15 2.14 2jn6A19 MET 1 HB3 0.00 -0.02 -0.15 -0.04 2.03 1.82 2jn6A19 MET 1 HG2 -0.00 -0.00 0.02 -0.04 2.63 2.60 2jn6A19 MET 1 HG3 -0.00 -0.01 0.02 -0.04 2.56 2.53 2jn6A19 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2jn6A19 PRO 2 HA -0.00 0.09 0.55 -0.51 4.44 4.57 2jn6A19 PRO 2 HB2 -0.01 -0.02 0.08 -0.04 2.28 2.29 2jn6A19 PRO 2 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 2jn6A19 PRO 2 HG2 -0.01 0.00 0.10 -0.04 2.03 2.08 2jn6A19 PRO 2 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 2jn6A19 PRO 2 HD2 -0.01 0.08 0.21 -0.04 3.68 3.92 2jn6A19 PRO 2 HD3 -0.01 0.19 0.17 -0.04 3.65 3.96 2jn6A19 THR 3 H -0.01 0.20 0.07 -0.55 8.28 8.00 2jn6A19 THR 3 HA 0.01 0.18 0.66 -0.75 4.39 4.49 2jn6A19 THR 3 HB -0.01 0.03 -0.13 -0.04 4.32 4.17 2jn6A19 THR 3 HG23 0.00 0.02 -0.10 -0.04 1.22 1.10 2jn6A19 LYS 4 H 0.03 0.16 0.07 -0.55 8.42 8.12 2jn6A19 LYS 4 HA 0.01 0.11 0.70 -0.75 4.32 4.39 2jn6A19 LYS 4 HB2 0.05 0.03 0.10 -0.04 1.87 2.01 2jn6A19 LYS 4 HB3 0.10 -0.06 0.20 -0.04 1.79 1.98 2jn6A19 LYS 4 HG2 0.10 0.05 -0.23 -0.04 1.46 1.33 2jn6A19 LYS 4 HG3 0.04 0.06 0.03 -0.04 1.46 1.55 2jn6A19 LYS 4 HD2 0.15 -0.13 -0.01 -0.04 1.69 1.65 2jn6A19 LYS 4 HD3 0.10 0.10 -0.04 -0.04 1.68 1.79 2jn6A19 LYS 4 HE2 0.04 0.08 0.07 -0.04 2.99 3.15 2jn6A19 LYS 4 HE3 0.06 -0.09 0.05 -0.04 2.99 2.97 2jn6A19 THR 5 H -0.03 0.22 0.24 -0.55 8.28 8.17 2jn6A19 THR 5 HA -0.16 0.11 0.60 -0.75 4.39 4.19 2jn6A19 THR 5 HB -0.09 -0.01 -0.01 -0.04 4.32 4.17 2jn6A19 THR 5 HG23 -0.15 -0.00 0.02 -0.04 1.22 1.05 2jn6A19 TYR 6 H -0.44 0.27 0.23 -0.55 8.29 7.81 2jn6A19 TYR 6 HA -0.30 0.12 0.59 -0.75 4.56 4.22 2jn6A19 TYR 6 HB2 -0.13 -0.07 0.05 -0.04 3.06 2.88 2jn6A19 TYR 6 HB3 -0.18 0.18 -0.20 -0.04 2.98 2.74 2jn6A19 TYR 6 HD2 -0.09 0.07 -0.36 -0.04 7.15 6.72 2jn6A19 TYR 6 HE2 0.02 0.00 -0.08 -0.04 6.85 6.75 2jn6A19 SER 7 H 0.08 0.14 0.20 -0.55 8.46 8.34 2jn6A19 SER 7 HA -0.07 0.32 1.00 -0.75 4.49 4.99 2jn6A19 SER 7 HB2 0.02 -0.23 0.13 -0.04 3.95 3.83 2jn6A19 SER 7 HB3 -0.03 0.03 0.19 -0.04 3.93 4.09 2jn6A19 GLU 8 H -0.07 0.28 0.19 -0.55 8.60 8.45 2jn6A19 GLU 8 HA -0.37 0.14 0.62 -0.75 4.29 3.93 2jn6A19 GLU 8 HB2 -0.06 0.02 0.08 -0.04 2.09 2.09 2jn6A19 GLU 8 HB3 -0.13 0.08 0.11 -0.04 1.99 2.01 2jn6A19 GLU 8 HG2 -0.05 0.04 0.05 -0.04 2.34 2.34 2jn6A19 GLU 8 HG3 -0.04 -0.02 0.13 -0.04 2.34 2.37 2jn6A19 GLU 9 H -0.06 0.08 -0.12 -0.55 8.60 7.96 2jn6A19 GLU 9 HA -0.07 0.16 0.52 -0.75 4.29 4.14 2jn6A19 GLU 9 HB2 -0.02 0.06 0.10 -0.04 2.09 2.19 2jn6A19 GLU 9 HB3 0.01 -0.08 0.08 -0.04 1.99 1.96 2jn6A19 GLU 9 HG2 0.02 0.01 -0.25 -0.04 2.34 2.08 2jn6A19 GLU 9 HG3 -0.01 0.04 0.02 -0.04 2.34 2.34 2jn6A19 PHE 10 H 0.07 -0.01 -0.26 -0.55 8.34 7.58 2jn6A19 PHE 10 HA -0.06 0.10 0.41 -0.75 4.62 4.32 2jn6A19 PHE 10 HB2 -0.03 -0.05 0.17 -0.04 3.15 3.20 2jn6A19 PHE 10 HB3 -0.11 0.15 0.19 -0.04 3.06 3.25 2jn6A19 PHE 10 HD2 -0.05 -0.01 -0.07 -0.04 7.28 7.11 2jn6A19 PHE 10 HE2 0.15 0.03 -0.05 -0.04 7.38 7.46 2jn6A19 PHE 10 HZ 0.09 0.08 -0.01 -0.04 7.32 7.44 2jn6A19 LYS 11 H -0.29 0.38 -0.25 -0.55 8.42 7.71 2jn6A19 LYS 11 HA -0.52 0.05 0.45 -0.75 4.32 3.55 2jn6A19 LYS 11 HB2 -0.85 0.17 0.22 -0.04 1.87 1.37 2jn6A19 LYS 11 HB3 -1.08 -0.00 0.02 -0.04 1.79 0.68 2jn6A19 LYS 11 HG2 -2.85 -0.00 -0.00 -0.04 1.46 -1.44 2jn6A19 LYS 11 HG3 -0.92 0.14 0.02 -0.04 1.46 0.66 2jn6A19 LYS 11 HD2 -0.61 -0.09 0.03 -0.04 1.69 0.98 2jn6A19 LYS 11 HD3 -1.13 0.03 0.02 -0.04 1.68 0.55 2jn6A19 LYS 11 HE2 -1.01 0.01 -0.06 -0.04 2.99 1.89 2jn6A19 LYS 11 HE3 -0.13 -0.01 -0.14 -0.04 2.99 2.67 2jn6A19 ARG 12 H -0.30 0.54 -0.17 -0.55 8.46 7.98 2jn6A19 ARG 12 HA -0.12 0.05 0.39 -0.75 4.34 3.91 2jn6A19 ARG 12 HB2 -0.12 0.02 0.13 -0.04 1.90 1.89 2jn6A19 ARG 12 HB3 -0.10 0.08 0.20 -0.04 1.80 1.94 2jn6A19 ARG 12 HG2 -0.03 -0.03 0.02 -0.04 1.67 1.59 2jn6A19 ARG 12 HG3 -0.03 0.00 0.01 -0.04 1.67 1.61 2jn6A19 ARG 12 HD2 -0.03 -0.03 -0.05 -0.04 3.22 3.07 2jn6A19 ARG 12 HD3 -0.05 0.05 -0.49 -0.04 3.22 2.69 2jn6A19 ASP 13 H -0.15 0.56 -0.19 -0.55 8.40 8.07 2jn6A19 ASP 13 HA -0.07 0.03 0.42 -0.75 4.63 4.25 2jn6A19 ASP 13 HB2 -0.09 0.04 0.10 -0.04 2.71 2.72 2jn6A19 ASP 13 HB3 -0.28 0.10 0.11 -0.04 2.70 2.59 2jn6A19 ALA 14 H -0.25 0.51 -0.28 -0.55 8.40 7.84 2jn6A19 ALA 14 HA -0.11 0.02 0.37 -0.75 4.34 3.86 2jn6A19 ALA 14 HB3 -0.02 0.05 0.09 -0.04 1.41 1.48 2jn6A19 VAL 15 H -0.03 0.43 -0.33 -0.55 8.24 7.76 2jn6A19 VAL 15 HA 0.07 0.00 0.48 -0.75 4.13 3.93 2jn6A19 VAL 15 HB 0.02 0.17 0.12 -0.04 2.12 2.39 2jn6A19 VAL 15 HG13 0.07 -0.01 -0.02 -0.04 0.97 0.96 2jn6A19 VAL 15 HG23 0.06 0.06 -0.07 -0.04 0.95 0.96 2jn6A19 ALA 16 H -0.01 0.49 -0.17 -0.55 8.40 8.17 2jn6A19 ALA 16 HA 0.02 0.03 0.42 -0.75 4.34 4.06 2jn6A19 ALA 16 HB3 -0.01 0.04 0.10 -0.04 1.41 1.49 2jn6A19 LEU 17 H -0.00 0.40 -0.38 -0.55 8.37 7.85 2jn6A19 LEU 17 HA -0.00 0.05 0.43 -0.75 4.35 4.07 2jn6A19 LEU 17 HB2 0.00 0.22 0.15 -0.04 1.64 1.97 2jn6A19 LEU 17 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 2jn6A19 LEU 17 HG -0.05 0.22 -0.04 -0.04 1.64 1.72 2jn6A19 LEU 17 HD13 -0.08 -0.03 -0.06 -0.04 0.93 0.72 2jn6A19 LEU 17 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 2jn6A19 TYR 18 H 0.13 0.41 -0.33 -0.55 8.29 7.95 2jn6A19 TYR 18 HA -0.01 0.04 0.45 -0.75 4.56 4.29 2jn6A19 TYR 18 HB2 -0.00 -0.01 0.11 -0.04 3.06 3.12 2jn6A19 TYR 18 HB3 0.00 0.18 0.12 -0.04 2.98 3.23 2jn6A19 TYR 18 HD2 -0.00 0.02 -0.03 -0.04 7.15 7.10 2jn6A19 TYR 18 HE2 -0.01 -0.03 0.00 -0.04 6.85 6.77 2jn6A19 GLU 19 H 0.06 0.32 -0.28 -0.55 8.60 8.16 2jn6A19 GLU 19 HA -0.08 0.05 0.57 -0.75 4.29 4.09 2jn6A19 GLU 19 HB2 0.00 0.18 0.13 -0.04 2.09 2.36 2jn6A19 GLU 19 HB3 -0.01 -0.05 0.11 -0.04 1.99 1.99 2jn6A19 GLU 19 HG2 0.05 -0.03 0.03 -0.04 2.34 2.35 2jn6A19 GLU 19 HG3 0.07 0.17 0.07 -0.04 2.34 2.60 2jn6A19 ASN 20 H -0.03 0.28 -0.68 -0.55 8.53 7.54 2jn6A19 ASN 20 HA -0.05 0.11 0.84 -0.75 4.76 4.90 2jn6A19 ASN 20 HB2 -0.02 0.10 0.15 -0.04 2.88 3.06 2jn6A19 ASN 20 HB3 -0.02 -0.09 0.20 -0.04 2.79 2.84 2jn6A19 ASN 20 HD21 -0.01 0.55 0.04 -0.04 7.03 7.57 2jn6A19 ASN 20 HD22 -0.01 -0.08 -0.06 -0.04 7.74 7.55 2jn6A19 SER 21 H -0.16 0.34 -0.50 -0.55 8.46 7.60 2jn6A19 SER 21 HA -0.06 0.21 0.57 -0.75 4.49 4.45 2jn6A19 SER 21 HB2 -0.14 -0.10 0.11 -0.04 3.95 3.78 2jn6A19 SER 21 HB3 -0.21 -0.03 0.18 -0.04 3.93 3.83 2jn6A19 ASP 22 H -0.09 0.13 -0.39 -0.55 8.40 7.50 2jn6A19 ASP 22 HA -0.06 0.04 0.28 -0.75 4.63 4.13 2jn6A19 ASP 22 HB2 -0.06 0.05 0.07 -0.04 2.71 2.73 2jn6A19 ASP 22 HB3 -0.04 0.00 -0.02 -0.04 2.70 2.61 2jn6A19 GLY 23 H -0.03 0.19 -0.40 -0.55 8.43 7.63 2jn6A19 GLY 23 HA2 -0.02 0.18 0.81 -0.51 4.01 4.47 2jn6A19 GLY 23 HA3 -0.02 -0.01 0.26 -0.51 4.01 3.74 2jn6A19 ALA 24 H -0.03 0.40 -0.39 -0.55 8.40 7.84 2jn6A19 ALA 24 HA -0.01 0.06 0.89 -0.75 4.34 4.53 2jn6A19 ALA 24 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.34 2jn6A19 SER 25 H -0.00 0.12 0.11 -0.55 8.46 8.14 2jn6A19 SER 25 HA 0.00 0.20 0.42 -0.75 4.49 4.35 2jn6A19 SER 25 HB2 0.01 -0.09 0.10 -0.04 3.95 3.92 2jn6A19 SER 25 HB3 0.01 -0.06 0.14 -0.04 3.93 3.98 2jn6A19 LEU 26 H 0.04 0.20 0.21 -0.55 8.37 8.28 2jn6A19 LEU 26 HA 0.09 0.17 0.36 -0.75 4.35 4.21 2jn6A19 LEU 26 HB2 0.14 0.10 0.17 -0.04 1.64 2.01 2jn6A19 LEU 26 HB3 0.04 -0.05 0.13 -0.04 1.64 1.73 2jn6A19 LEU 26 HG -0.01 -0.07 -0.09 -0.04 1.64 1.44 2jn6A19 LEU 26 HD13 0.07 0.02 0.03 -0.04 0.93 1.02 2jn6A19 LEU 26 HD23 -0.02 0.02 0.00 -0.04 0.89 0.85 2jn6A19 GLN 27 H 0.01 0.11 -0.11 -0.55 8.47 7.94 2jn6A19 GLN 27 HA -0.01 0.07 0.43 -0.75 4.36 4.10 2jn6A19 GLN 27 HB2 -0.00 0.01 0.10 -0.04 2.15 2.21 2jn6A19 GLN 27 HB3 0.00 0.02 0.01 -0.04 2.02 2.01 2jn6A19 GLN 27 HG2 -0.00 0.05 -0.01 -0.04 2.40 2.39 2jn6A19 GLN 27 HG3 -0.00 0.03 -0.06 -0.04 2.39 2.31 2jn6A19 GLN 27 HE21 -0.01 0.05 0.01 -0.04 6.97 6.99 2jn6A19 GLN 27 HE22 -0.02 -0.03 0.03 -0.04 7.69 7.63 2jn6A19 GLN 28 H 0.01 0.12 -0.51 -0.55 8.47 7.54 2jn6A19 GLN 28 HA 0.01 0.08 0.42 -0.75 4.36 4.12 2jn6A19 GLN 28 HB2 0.01 -0.09 0.08 -0.04 2.15 2.11 2jn6A19 GLN 28 HB3 0.01 0.20 0.03 -0.04 2.02 2.22 2jn6A19 GLN 28 HG2 0.01 -0.01 0.05 -0.04 2.40 2.40 2jn6A19 GLN 28 HG3 0.00 0.03 0.03 -0.04 2.39 2.41 2jn6A19 GLN 28 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 2jn6A19 GLN 28 HE22 0.01 0.03 -0.06 -0.04 7.69 7.63 2jn6A19 ILE 29 H 0.02 0.48 -0.15 -0.55 8.25 8.05 2jn6A19 ILE 29 HA 0.02 0.07 0.38 -0.75 4.18 3.89 2jn6A19 ILE 29 HB 0.03 0.07 0.12 -0.04 1.89 2.06 2jn6A19 ILE 29 HG12 0.03 0.22 -0.11 -0.04 1.49 1.59 2jn6A19 ILE 29 HG13 0.07 -0.00 -0.14 -0.04 1.21 1.10 2jn6A19 ILE 29 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.78 2jn6A19 ILE 29 HD13 0.01 0.00 -0.09 -0.04 0.88 0.76 2jn6A19 ALA 30 H -0.00 0.51 -0.17 -0.55 8.40 8.19 2jn6A19 ALA 30 HA -0.01 -0.00 0.33 -0.75 4.34 3.90 2jn6A19 ALA 30 HB3 -0.05 0.07 -0.04 -0.04 1.41 1.35 2jn6A19 ASN 31 H 0.01 0.29 -0.44 -0.55 8.53 7.85 2jn6A19 ASN 31 HA 0.01 0.03 0.42 -0.75 4.76 4.46 2jn6A19 ASN 31 HB2 0.00 0.24 0.20 -0.04 2.88 3.28 2jn6A19 ASN 31 HB3 0.01 0.04 0.13 -0.04 2.79 2.93 2jn6A19 ASN 31 HD21 0.00 -0.01 0.00 -0.04 7.03 6.98 2jn6A19 ASN 31 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 2jn6A19 ASP 32 H 0.02 0.69 -0.02 -0.55 8.40 8.55 2jn6A19 ASP 32 HA 0.03 0.03 0.36 -0.75 4.63 4.30 2jn6A19 ASP 32 HB2 0.02 -0.01 0.10 -0.04 2.71 2.79 2jn6A19 ASP 32 HB3 0.04 0.02 0.11 -0.04 2.70 2.83 2jn6A19 LEU 33 H 0.06 0.40 -0.18 -0.55 8.37 8.11 2jn6A19 LEU 33 HA 0.19 0.06 0.49 -0.75 4.35 4.33 2jn6A19 LEU 33 HB2 0.11 0.10 0.11 -0.04 1.64 1.91 2jn6A19 LEU 33 HB3 0.34 -0.06 -0.09 -0.04 1.64 1.79 2jn6A19 LEU 33 HG 0.27 -0.03 -0.00 -0.04 1.64 1.84 2jn6A19 LEU 33 HD13 0.04 0.06 -0.03 -0.04 0.93 0.95 2jn6A19 LEU 33 HD23 -0.11 -0.03 -0.06 -0.04 0.89 0.64 2jn6A19 GLY 34 H 0.06 0.28 -0.33 -0.55 8.43 7.90 2jn6A19 GLY 34 HA2 0.03 0.05 0.31 -0.51 4.01 3.89 2jn6A19 GLY 34 HA3 0.05 0.11 0.71 -0.51 4.01 4.38 2jn6A19 ILE 35 H 0.02 0.54 0.22 -0.55 8.25 8.48 2jn6A19 ILE 35 HA -0.01 0.20 0.86 -0.75 4.18 4.48 2jn6A19 ILE 35 HB -0.22 -0.13 0.06 -0.04 1.89 1.55 2jn6A19 ILE 35 HG12 0.05 0.03 -0.05 -0.04 1.49 1.48 2jn6A19 ILE 35 HG13 -0.11 -0.05 -0.23 -0.04 1.21 0.78 2jn6A19 ILE 35 HG23 0.20 0.03 -0.30 -0.04 0.93 0.82 2jn6A19 ILE 35 HD13 -0.07 -0.01 -0.12 -0.04 0.88 0.64 2jn6A19 ASN 36 H -0.15 0.14 0.13 -0.55 8.53 8.11 2jn6A19 ASN 36 HA -0.08 0.19 0.66 -0.75 4.76 4.78 2jn6A19 ASN 36 HB2 -0.09 0.17 0.13 -0.04 2.88 3.05 2jn6A19 ASN 36 HB3 -0.17 -0.12 0.14 -0.04 2.79 2.59 2jn6A19 ASN 36 HD21 -0.05 0.13 0.06 -0.04 7.03 7.12 2jn6A19 ASN 36 HD22 -0.05 0.05 0.06 -0.04 7.74 7.76 2jn6A19 ARG 37 H -0.09 0.24 0.19 -0.55 8.46 8.25 2jn6A19 ARG 37 HA -0.11 0.14 0.36 -0.75 4.34 3.97 2jn6A19 ARG 37 HB2 -0.05 0.08 0.11 -0.04 1.90 2.00 2jn6A19 ARG 37 HB3 -0.07 -0.01 0.13 -0.04 1.80 1.81 2jn6A19 ARG 37 HG2 -0.07 0.01 -0.20 -0.04 1.67 1.37 2jn6A19 ARG 37 HG3 -0.05 0.01 -0.03 -0.04 1.67 1.55 2jn6A19 ARG 37 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2jn6A19 ARG 37 HD3 -0.04 0.03 -0.02 -0.04 3.22 3.15 2jn6A19 VAL 38 H -0.12 0.08 -0.13 -0.55 8.24 7.52 2jn6A19 VAL 38 HA -0.12 0.15 0.46 -0.75 4.13 3.86 2jn6A19 VAL 38 HB -0.10 -0.02 0.05 -0.04 2.12 2.01 2jn6A19 VAL 38 HG13 -0.08 0.03 -0.07 -0.04 0.97 0.82 2jn6A19 VAL 38 HG23 -0.06 0.02 0.02 -0.04 0.95 0.88 2jn6A19 THR 39 H -0.23 0.01 -0.23 -0.55 8.28 7.27 2jn6A19 THR 39 HA -0.38 0.10 0.41 -0.75 4.39 3.76 2jn6A19 THR 39 HB -0.52 0.06 0.10 -0.04 4.32 3.92 2jn6A19 THR 39 HG23 -0.76 0.03 -0.06 -0.04 1.22 0.39 2jn6A19 LEU 40 H -0.46 0.55 -0.27 -0.55 8.37 7.64 2jn6A19 LEU 40 HA -0.69 0.04 0.39 -0.75 4.35 3.34 2jn6A19 LEU 40 HB2 -0.28 0.03 -0.00 -0.04 1.64 1.35 2jn6A19 LEU 40 HB3 -0.22 0.11 0.11 -0.04 1.64 1.60 2jn6A19 LEU 40 HG -0.12 -0.00 -0.27 -0.04 1.64 1.21 2jn6A19 LEU 40 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 2jn6A19 LEU 40 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.72 2jn6A19 LYS 41 H -0.23 0.45 -0.22 -0.55 8.42 7.86 2jn6A19 LYS 41 HA -0.18 0.03 0.37 -0.75 4.32 3.79 2jn6A19 LYS 41 HB2 -0.14 0.10 0.18 -0.04 1.87 1.96 2jn6A19 LYS 41 HB3 -0.13 0.09 0.17 -0.04 1.79 1.88 2jn6A19 LYS 41 HG2 -0.10 -0.01 -0.11 -0.04 1.46 1.20 2jn6A19 LYS 41 HG3 -0.16 -0.01 0.05 -0.04 1.46 1.30 2jn6A19 LYS 41 HD2 -0.09 -0.02 -0.01 -0.04 1.69 1.53 2jn6A19 LYS 41 HD3 -0.07 -0.00 -0.02 -0.04 1.68 1.55 2jn6A19 LYS 41 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.87 2jn6A19 LYS 41 HE3 -0.08 0.01 -0.01 -0.04 2.99 2.87 2jn6A19 ASN 42 H -0.20 0.62 -0.19 -0.55 8.53 8.22 2jn6A19 ASN 42 HA -0.01 0.01 0.39 -0.75 4.76 4.40 2jn6A19 ASN 42 HB2 -0.18 0.13 0.16 -0.04 2.88 2.95 2jn6A19 ASN 42 HB3 0.07 -0.03 -0.01 -0.04 2.79 2.77 2jn6A19 ASN 42 HD21 -0.09 -0.04 -0.06 -0.04 7.03 6.80 2jn6A19 ASN 42 HD22 -0.05 -0.04 -0.07 -0.04 7.74 7.53 2jn6A19 TRP 43 H -0.08 0.43 -0.35 -0.55 7.97 7.42 2jn6A19 TRP 43 HA 0.26 0.01 0.53 -0.75 4.62 4.68 2jn6A19 TRP 43 HB2 -0.05 0.18 0.17 -0.04 3.23 3.49 2jn6A19 TRP 43 HB3 -0.07 -0.06 0.03 -0.04 3.23 3.09 2jn6A19 TRP 43 HD1 0.13 -0.05 -0.13 -0.04 7.22 7.13 2jn6A19 TRP 43 HE1 -0.03 -0.03 -0.05 -0.04 10.20 10.06 2jn6A19 TRP 43 HE3 -0.15 0.04 0.00 -0.04 7.59 7.44 2jn6A19 TRP 43 HZ2 -0.84 0.01 -0.08 -0.04 7.44 6.48 2jn6A19 TRP 43 HZ3 0.01 0.03 -0.13 -0.04 7.13 7.01 2jn6A19 TRP 43 HH2 -0.44 0.04 -0.12 -0.04 7.19 6.62 2jn6A19 ILE 44 H 0.11 0.53 -0.07 -0.55 8.25 8.27 2jn6A19 ILE 44 HA 0.10 -0.00 0.35 -0.75 4.18 3.87 2jn6A19 ILE 44 HB -0.13 0.08 0.17 -0.04 1.89 1.97 2jn6A19 ILE 44 HG12 0.01 -0.03 -0.05 -0.04 1.49 1.38 2jn6A19 ILE 44 HG13 -0.01 0.30 0.04 -0.04 1.21 1.50 2jn6A19 ILE 44 HG23 -0.15 -0.00 -0.06 -0.04 0.93 0.67 2jn6A19 ILE 44 HD13 -0.30 -0.03 -0.07 -0.04 0.88 0.44 2jn6A19 ILE 45 H 0.02 0.60 -0.13 -0.55 8.25 8.19 2jn6A19 ILE 45 HA 0.00 0.07 0.37 -0.75 4.18 3.87 2jn6A19 ILE 45 HB 0.01 0.04 0.08 -0.04 1.89 1.97 2jn6A19 ILE 45 HG12 -0.04 -0.02 -0.01 -0.04 1.49 1.38 2jn6A19 ILE 45 HG13 -0.06 0.20 0.07 -0.04 1.21 1.39 2jn6A19 ILE 45 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.79 2jn6A19 ILE 45 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.71 2jn6A19 LYS 46 H 0.10 0.37 -0.26 -0.55 8.42 8.08 2jn6A19 LYS 46 HA -0.05 0.05 0.35 -0.75 4.32 3.92 2jn6A19 LYS 46 HB2 0.03 0.10 0.17 -0.04 1.87 2.13 2jn6A19 LYS 46 HB3 -0.02 -0.02 0.20 -0.04 1.79 1.92 2jn6A19 LYS 46 HG2 -0.40 -0.01 -0.12 -0.04 1.46 0.89 2jn6A19 LYS 46 HG3 -0.12 -0.02 0.03 -0.04 1.46 1.31 2jn6A19 LYS 46 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 2jn6A19 LYS 46 HD3 -0.37 -0.03 -0.02 -0.04 1.68 1.22 2jn6A19 LYS 46 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.85 2jn6A19 LYS 46 HE3 -0.20 0.00 -0.02 -0.04 2.99 2.73 2jn6A19 TYR 47 H 0.26 0.68 0.07 -0.55 8.29 8.74 2jn6A19 TYR 47 HA -0.03 0.10 0.49 -0.75 4.56 4.36 2jn6A19 TYR 47 HB2 0.01 0.15 0.06 -0.04 3.06 3.24 2jn6A19 TYR 47 HB3 -0.03 -0.05 0.04 -0.04 2.98 2.90 2jn6A19 TYR 47 HD2 0.01 0.13 0.13 -0.04 7.15 7.37 2jn6A19 TYR 47 HE2 -0.04 -0.02 0.02 -0.04 6.85 6.77 2jn6A19 GLY 48 H 0.12 0.34 -0.24 -0.55 8.43 8.11 2jn6A19 GLY 48 HA2 0.06 0.00 0.44 -0.51 4.01 4.01 2jn6A19 GLY 48 HA3 0.06 0.18 0.34 -0.51 4.01 4.08 2jn6A19 SER 49 H 0.01 0.20 -0.77 -0.55 8.46 7.35 2jn6A19 SER 49 HA 0.01 0.09 0.53 -0.75 4.49 4.36 2jn6A19 SER 49 HB2 -0.00 0.17 0.08 -0.04 3.95 4.16 2jn6A19 SER 49 HB3 -0.03 0.15 -0.01 -0.04 3.93 4.00 2jn6A19 ASN 50 H -0.03 0.28 -0.36 -0.55 8.53 7.88 2jn6A19 ASN 50 HA -0.13 0.04 0.37 -0.75 4.76 4.29 2jn6A19 ASN 50 HB2 -0.02 0.04 -0.10 -0.04 2.88 2.77 2jn6A19 ASN 50 HB3 -0.01 0.15 0.11 -0.04 2.79 3.00 2jn6A19 ASN 50 HD21 0.02 0.04 0.03 -0.04 7.03 7.08 2jn6A19 ASN 50 HD22 0.05 -0.04 0.00 -0.04 7.74 7.70 2jn6A19 HIS 51 H 0.03 0.40 0.20 -0.55 8.41 8.50 2jn6A19 HIS 51 HA -0.01 0.06 0.58 -0.75 4.63 4.51 2jn6A19 HIS 51 HB2 0.00 0.01 0.09 -0.04 3.26 3.32 2jn6A19 HIS 51 HB3 -0.00 -0.09 0.14 -0.04 3.20 3.20 2jn6A19 HIS 51 HD2 -0.01 -0.05 0.13 -0.04 6.97 7.00 2jn6A19 HIS 51 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.67 2jn6A19 ASN 52 H 0.07 0.20 -0.08 -0.55 8.53 8.18 2jn6A19 ASN 52 HA 0.04 0.28 0.90 -0.75 4.76 5.23 2jn6A19 ASN 52 HB2 0.02 0.12 0.05 -0.04 2.88 3.03 2jn6A19 ASN 52 HB3 0.02 -0.02 0.11 -0.04 2.79 2.86 2jn6A19 ASN 52 HD21 0.02 0.03 0.05 -0.04 7.03 7.09 2jn6A19 ASN 52 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73 2jn6A19 VAL 53 H 0.06 0.10 -0.38 -0.55 8.24 7.46 2jn6A19 VAL 53 HA 0.01 0.14 0.57 -0.75 4.13 4.10 2jn6A19 VAL 53 HB -0.02 0.00 0.01 -0.04 2.12 2.08 2jn6A19 VAL 53 HG13 -0.01 -0.00 -0.03 -0.04 0.97 0.89 2jn6A19 VAL 53 HG23 0.05 -0.01 -0.01 -0.04 0.95 0.94 2jn6A19 GLN 54 H 0.01 0.13 -0.10 -0.55 8.47 7.96 2jn6A19 GLN 54 HA -0.00 0.14 0.83 -0.75 4.36 4.57 2jn6A19 GLN 54 HB2 -0.01 -0.04 0.03 -0.04 2.15 2.09 2jn6A19 GLN 54 HB3 -0.02 -0.01 -0.09 -0.04 2.02 1.86 2jn6A19 GLN 54 HG2 0.00 0.04 -0.18 -0.04 2.40 2.23 2jn6A19 GLN 54 HG3 -0.02 0.00 -0.03 -0.04 2.39 2.31 2jn6A19 GLN 54 HE21 0.02 -0.03 0.08 -0.04 6.97 7.00 2jn6A19 GLN 54 HE22 0.06 0.37 0.18 -0.04 7.69 8.25 2jn6A19 GLY 55 H 0.00 0.03 -0.01 -0.55 8.43 7.91 2jn6A19 GLY 55 HA2 0.00 -0.03 0.28 -0.51 4.01 3.75 2jn6A19 GLY 55 HA3 0.01 0.28 0.92 -0.51 4.01 4.72 2jn6A19 THR 56 H 0.00 0.05 0.12 -0.55 8.28 7.90 2jn6A19 THR 56 HA 0.00 -0.05 0.38 -0.75 4.39 3.97 2jn6A19 THR 56 HB 0.00 0.13 0.02 -0.04 4.32 4.44 2jn6A19 THR 56 HG23 0.00 -0.00 -0.08 -0.04 1.22 1.09 2jn6A19 THR 57 H 0.00 0.08 0.08 -0.55 8.28 7.89 2jn6A19 THR 57 HA 0.00 0.36 0.97 -0.75 4.39 4.96 2jn6A19 THR 57 HB 0.00 -0.06 0.18 -0.04 4.32 4.39 2jn6A19 THR 57 HG23 0.00 -0.05 -0.02 -0.04 1.22 1.12 2jn6A19 PRO 58 HA 0.00 0.09 0.39 -0.51 4.44 4.41 2jn6A19 PRO 58 HB2 0.00 0.04 -0.02 -0.04 2.28 2.26 2jn6A19 PRO 58 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 2jn6A19 PRO 58 HG2 0.00 0.08 0.08 -0.04 2.03 2.15 2jn6A19 PRO 58 HG3 0.00 0.09 0.04 -0.04 2.03 2.12 2jn6A19 PRO 58 HD2 0.00 0.07 0.24 -0.04 3.68 3.95 2jn6A19 PRO 58 HD3 0.00 0.52 0.34 -0.04 3.65 4.47 2jn6A19 SER 59 H 0.00 0.18 -0.27 -0.55 8.46 7.82 2jn6A19 SER 59 HA 0.00 0.13 0.37 -0.75 4.49 4.23 2jn6A19 SER 59 HB2 0.00 0.02 -0.01 -0.04 3.95 3.92 2jn6A19 SER 59 HB3 0.00 0.05 0.08 -0.04 3.93 4.01 2jn6A19 ALA 60 H 0.00 0.33 -0.41 -0.55 8.40 7.77 2jn6A19 ALA 60 HA -0.00 0.11 0.50 -0.75 4.34 4.20 2jn6A19 ALA 60 HB3 -0.00 0.05 0.11 -0.04 1.41 1.52 2jn6A19 ALA 61 H 0.00 0.36 -0.36 -0.55 8.40 7.85 2jn6A19 ALA 61 HA 0.00 0.02 0.35 -0.75 4.34 3.95 2jn6A19 ALA 61 HB3 0.00 0.06 0.10 -0.04 1.41 1.53 2jn6A19 VAL 62 H 0.00 0.21 -0.69 -0.55 8.24 7.21 2jn6A19 VAL 62 HA 0.00 0.14 0.56 -0.75 4.13 4.08 2jn6A19 VAL 62 HB 0.00 0.07 0.11 -0.04 2.12 2.25 2jn6A19 VAL 62 HG13 -0.00 0.00 -0.05 -0.04 0.97 0.88 2jn6A19 VAL 62 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 2jn6A19 SER 63 H -0.00 0.22 -0.04 -0.55 8.46 8.09 2jn6A19 SER 63 HA -0.00 0.15 0.63 -0.75 4.49 4.51 2jn6A19 SER 63 HB2 -0.00 0.07 0.16 -0.04 3.95 4.14 2jn6A19 SER 63 HB3 -0.00 0.01 0.09 -0.04 3.93 3.98 2jn6A19 GLU 64 H -0.00 0.46 0.00 -0.55 8.60 8.52 2jn6A19 GLU 64 HA -0.00 0.03 0.34 -0.75 4.29 3.91 2jn6A19 GLU 64 HB2 -0.00 0.14 0.10 -0.04 2.09 2.29 2jn6A19 GLU 64 HB3 -0.00 0.05 0.02 -0.04 1.99 2.02 2jn6A19 GLU 64 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.29 2jn6A19 GLU 64 HG3 -0.00 -0.06 0.03 -0.04 2.34 2.27 2jn6A19 ALA 65 H -0.00 0.22 -0.83 -0.55 8.40 7.24 2jn6A19 ALA 65 HA -0.00 0.01 0.32 -0.75 4.34 3.91 2jn6A19 ALA 65 HB3 -0.00 0.11 0.08 -0.04 1.41 1.56 2jn6A19 GLU 66 H -0.00 0.47 -0.45 -0.55 8.60 8.07 2jn6A19 GLU 66 HA -0.00 0.09 0.50 -0.75 4.29 4.12 2jn6A19 GLU 66 HB2 -0.00 0.04 0.14 -0.04 2.09 2.23 2jn6A19 GLU 66 HB3 -0.00 0.04 0.15 -0.04 1.99 2.14 2jn6A19 GLU 66 HG2 -0.00 -0.02 -0.13 -0.04 2.34 2.15 2jn6A19 GLU 66 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.35 2jn6A19 GLN 67 H -0.00 0.24 -0.05 -0.55 8.47 8.11 2jn6A19 GLN 67 HA -0.00 0.08 0.47 -0.75 4.36 4.15 2jn6A19 GLN 67 HB2 -0.00 0.10 0.16 -0.04 2.15 2.36 2jn6A19 GLN 67 HB3 -0.00 0.01 0.04 -0.04 2.02 2.02 2jn6A19 GLN 67 HG2 -0.00 0.00 0.03 -0.04 2.40 2.39 2jn6A19 GLN 67 HG3 -0.00 0.01 0.03 -0.04 2.39 2.39 2jn6A19 GLN 67 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.92 2jn6A19 GLN 67 HE22 -0.00 0.03 -0.00 -0.04 7.69 7.68 2jn6A19 ILE 68 H -0.00 0.50 -0.14 -0.55 8.25 8.07 2jn6A19 ILE 68 HA 0.00 0.04 0.47 -0.75 4.18 3.94 2jn6A19 ILE 68 HB 0.00 0.05 0.09 -0.04 1.89 1.99 2jn6A19 ILE 68 HG12 0.00 -0.01 -0.04 -0.04 1.49 1.40 2jn6A19 ILE 68 HG13 0.00 -0.01 0.02 -0.04 1.21 1.18 2jn6A19 ILE 68 HG23 0.00 0.01 -0.15 -0.04 0.93 0.75 2jn6A19 ILE 68 HD13 0.00 0.01 -0.06 -0.04 0.88 0.79 2jn6A19 ARG 69 H -0.00 0.40 -0.38 -0.55 8.46 7.93 2jn6A19 ARG 69 HA -0.00 -0.01 0.44 -0.75 4.34 4.02 2jn6A19 ARG 69 HB2 -0.00 0.08 0.19 -0.04 1.90 2.12 2jn6A19 ARG 69 HB3 -0.00 0.22 0.23 -0.04 1.80 2.21 2jn6A19 ARG 69 HG2 -0.00 0.01 -0.21 -0.04 1.67 1.44 2jn6A19 ARG 69 HG3 -0.00 -0.05 0.05 -0.04 1.67 1.63 2jn6A19 ARG 69 HD2 -0.00 0.01 0.02 -0.04 3.22 3.21 2jn6A19 ARG 69 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2jn6A19 GLN 70 H -0.00 0.36 -0.24 -0.55 8.47 8.05 2jn6A19 GLN 70 HA 0.00 0.09 0.43 -0.75 4.36 4.13 2jn6A19 GLN 70 HB2 -0.00 0.02 0.16 -0.04 2.15 2.30 2jn6A19 GLN 70 HB3 0.00 0.06 0.07 -0.04 2.02 2.11 2jn6A19 GLN 70 HG2 0.00 0.04 0.09 -0.04 2.40 2.50 2jn6A19 GLN 70 HG3 -0.00 -0.06 0.03 -0.04 2.39 2.32 2jn6A19 GLN 70 HE21 0.00 0.16 0.04 -0.04 6.97 7.13 2jn6A19 GLN 70 HE22 0.00 -0.06 -0.07 -0.04 7.69 7.52 2jn6A19 LEU 71 H 0.00 0.36 -0.25 -0.55 8.37 7.94 2jn6A19 LEU 71 HA 0.00 0.01 0.35 -0.75 4.35 3.96 2jn6A19 LEU 71 HB2 0.00 0.03 0.12 -0.04 1.64 1.75 2jn6A19 LEU 71 HB3 0.00 0.11 0.11 -0.04 1.64 1.82 2jn6A19 LEU 71 HG 0.00 -0.02 0.04 -0.04 1.64 1.61 2jn6A19 LEU 71 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 2jn6A19 LEU 71 HD23 0.00 -0.00 -0.15 -0.04 0.89 0.70 2jn6A19 LYS 72 H 0.00 0.50 -0.26 -0.55 8.42 8.11 2jn6A19 LYS 72 HA 0.00 -0.00 0.50 -0.75 4.32 4.06 2jn6A19 LYS 72 HB2 0.00 0.09 0.17 -0.04 1.87 2.09 2jn6A19 LYS 72 HB3 0.00 -0.09 0.01 -0.04 1.79 1.67 2jn6A19 LYS 72 HG2 0.00 0.31 0.06 -0.04 1.46 1.79 2jn6A19 LYS 72 HG3 0.00 -0.08 -0.03 -0.04 1.46 1.31 2jn6A19 LYS 72 HD2 0.00 -0.03 0.00 -0.04 1.69 1.62 2jn6A19 LYS 72 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 2jn6A19 LYS 72 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.90 2jn6A19 LYS 72 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.91 2jn6A19 LYS 73 H 0.00 0.73 -0.05 -0.55 8.42 8.55 2jn6A19 LYS 73 HA 0.00 -0.04 0.47 -0.75 4.32 4.00 2jn6A19 LYS 73 HB2 -0.00 -0.06 0.07 -0.04 1.87 1.84 2jn6A19 LYS 73 HB3 -0.00 0.07 0.19 -0.04 1.79 2.01 2jn6A19 LYS 73 HG2 0.00 0.05 -0.29 -0.04 1.46 1.18 2jn6A19 LYS 73 HG3 -0.00 -0.07 -0.09 -0.04 1.46 1.26 2jn6A19 LYS 73 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 2jn6A19 LYS 73 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 2jn6A19 LYS 73 HE2 -0.00 0.02 -0.10 -0.04 2.99 2.87 2jn6A19 LYS 73 HE3 -0.00 -0.04 -0.07 -0.04 2.99 2.85 2jn6A19 GLU 74 H 0.00 0.26 0.19 -0.55 8.60 8.50 2jn6A19 GLU 74 HA 0.00 0.23 0.84 -0.75 4.29 4.60 2jn6A19 GLU 74 HB2 0.00 -0.14 0.26 -0.04 2.09 2.17 2jn6A19 GLU 74 HB3 0.00 -0.07 0.06 -0.04 1.99 1.95 2jn6A19 GLU 74 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 2jn6A19 GLU 74 HG3 0.00 0.23 -0.05 -0.04 2.34 2.48 2jn6A19 ASN 75 H 0.00 0.15 0.23 -0.55 8.53 8.36 2jn6A19 ASN 75 HA 0.00 0.29 0.89 -0.75 4.76 5.19 2jn6A19 ASN 75 HB2 0.00 -0.13 0.14 -0.04 2.88 2.85 2jn6A19 ASN 75 HB3 0.00 0.17 -0.08 -0.04 2.79 2.84 2jn6A19 ASN 75 HD21 0.00 0.08 -0.06 -0.04 7.03 7.01 2jn6A19 ASN 75 HD22 0.00 0.07 0.02 -0.04 7.74 7.79 2jn6A19 ALA 76 H 0.00 0.24 0.18 -0.55 8.40 8.27 2jn6A19 ALA 76 HA 0.00 0.15 0.44 -0.75 4.34 4.18 2jn6A19 ALA 76 HB3 0.00 0.05 0.09 -0.04 1.41 1.51 2jn6A19 LEU 77 H 0.00 0.08 -0.18 -0.55 8.37 7.73 2jn6A19 LEU 77 HA 0.01 0.12 0.39 -0.75 4.35 4.12 2jn6A19 LEU 77 HB2 0.00 -0.00 0.03 -0.04 1.64 1.63 2jn6A19 LEU 77 HB3 0.01 0.08 0.03 -0.04 1.64 1.72 2jn6A19 LEU 77 HG 0.00 -0.09 0.06 -0.04 1.64 1.57 2jn6A19 LEU 77 HD13 0.00 0.02 0.01 -0.04 0.93 0.93 2jn6A19 LEU 77 HD23 0.00 0.02 -0.00 -0.04 0.89 0.87 2jn6A19 GLN 78 H 0.00 0.17 -0.34 -0.55 8.47 7.75 2jn6A19 GLN 78 HA 0.01 0.10 0.47 -0.75 4.36 4.19 2jn6A19 GLN 78 HB2 0.00 -0.07 0.17 -0.04 2.15 2.22 2jn6A19 GLN 78 HB3 0.00 0.14 0.16 -0.04 2.02 2.28 2jn6A19 GLN 78 HG2 0.00 -0.01 -0.05 -0.04 2.40 2.30 2jn6A19 GLN 78 HG3 0.01 -0.01 0.10 -0.04 2.39 2.45 2jn6A19 GLN 78 HE21 0.00 -0.11 0.12 -0.04 6.97 6.94 2jn6A19 GLN 78 HE22 0.00 0.52 0.25 -0.04 7.69 8.43 2jn6A19 ARG 79 H 0.00 0.22 -0.30 -0.55 8.46 7.82 2jn6A19 ARG 79 HA -0.00 0.14 0.61 -0.75 4.34 4.33 2jn6A19 ARG 79 HB2 0.00 0.08 0.13 -0.04 1.90 2.07 2jn6A19 ARG 79 HB3 -0.00 -0.00 0.10 -0.04 1.80 1.85 2jn6A19 ARG 79 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.59 2jn6A19 ARG 79 HG3 -0.00 0.00 0.00 -0.04 1.67 1.63 2jn6A19 ARG 79 HD2 -0.00 0.01 0.02 -0.04 3.22 3.21 2jn6A19 ARG 79 HD3 -0.00 0.03 -0.06 -0.04 3.22 3.15 2jn6A19 ALA 80 H 0.01 0.24 -0.28 -0.55 8.40 7.82 2jn6A19 ALA 80 HA 0.01 0.06 0.61 -0.75 4.34 4.27 2jn6A19 ALA 80 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 2jn6A19 ARG 81 H 0.02 0.23 -0.43 -0.55 8.46 7.72 2jn6A19 ARG 81 HA 0.05 0.11 0.58 -0.75 4.34 4.34 2jn6A19 ARG 81 HB2 0.02 0.23 0.13 -0.04 1.90 2.25 2jn6A19 ARG 81 HB3 0.04 -0.04 0.07 -0.04 1.80 1.83 2jn6A19 ARG 81 HG2 0.03 -0.04 0.04 -0.04 1.67 1.66 2jn6A19 ARG 81 HG3 0.02 0.15 0.10 -0.04 1.67 1.89 2jn6A19 ARG 81 HD2 0.01 0.02 0.09 -0.04 3.22 3.31 2jn6A19 ARG 81 HD3 0.02 -0.02 0.04 -0.04 3.22 3.22 2jn6A19 THR 82 H 0.01 0.08 -0.45 -0.55 8.28 7.37 2jn6A19 THR 82 HA -0.04 0.04 0.45 -0.75 4.39 4.09 2jn6A19 THR 82 HB -0.02 0.15 0.07 -0.04 4.32 4.48 2jn6A19 THR 82 HG23 -0.05 -0.03 0.05 -0.04 1.22 1.15 2jn6A19 ARG 83 H 0.00 0.10 -0.59 -0.55 8.46 7.42 2jn6A19 ARG 83 HA -0.06 0.04 0.64 -0.75 4.34 4.20 2jn6A19 ARG 83 HB2 0.02 0.20 0.11 -0.04 1.90 2.20 2jn6A19 ARG 83 HB3 0.02 -0.08 -0.02 -0.04 1.80 1.68 2jn6A19 ARG 83 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.58 2jn6A19 ARG 83 HG3 -0.01 0.08 0.01 -0.04 1.67 1.71 2jn6A19 ARG 83 HD2 0.01 -0.02 0.04 -0.04 3.22 3.21 2jn6A19 ARG 83 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.15 2jn6A19 HIS 84 H 0.03 0.09 0.03 -0.55 8.41 8.02 2jn6A19 HIS 84 HA 0.01 0.27 0.90 -0.75 4.63 5.05 2jn6A19 HIS 84 HB2 0.01 -0.06 0.19 -0.04 3.26 3.36 2jn6A19 HIS 84 HB3 0.01 -0.03 0.13 -0.04 3.20 3.27 2jn6A19 HIS 84 HD2 0.00 0.41 -0.19 -0.04 6.97 7.15 2jn6A19 HIS 84 HE1 0.00 -0.06 -0.01 -0.04 7.75 7.64 2jn6A19 PRO 85 HA 0.05 0.14 0.65 -0.51 4.44 4.76 2jn6A19 PRO 85 HB2 0.03 -0.04 0.05 -0.04 2.28 2.27 2jn6A19 PRO 85 HB3 0.03 0.03 0.03 -0.04 2.02 2.08 2jn6A19 PRO 85 HG2 0.03 -0.01 -0.10 -0.04 2.03 1.91 2jn6A19 PRO 85 HG3 0.04 0.06 -0.05 -0.04 2.03 2.04 2jn6A19 PRO 85 HD2 0.06 0.09 0.06 -0.04 3.68 3.85 2jn6A19 PRO 85 HD3 0.09 0.28 -0.57 -0.04 3.65 3.42 2jn6A19 ALA 86 H 0.03 0.23 0.17 -0.55 8.40 8.29 2jn6A19 ALA 86 HA 0.02 0.21 0.82 -0.75 4.34 4.63 2jn6A19 ALA 86 HB3 0.03 0.02 0.01 -0.04 1.41 1.42 2jn6A19 GLU 87 H 0.02 0.26 0.18 -0.55 8.60 8.51 2jn6A19 GLU 87 HA 0.02 0.18 0.63 -0.75 4.29 4.36 2jn6A19 GLU 87 HB2 0.01 0.07 0.11 -0.04 2.09 2.25 2jn6A19 GLU 87 HB3 0.01 0.01 0.09 -0.04 1.99 2.06 2jn6A19 GLU 87 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 2jn6A19 GLU 87 HG3 0.01 0.04 0.10 -0.04 2.34 2.44 2jn6A19 SER 88 H 0.02 0.09 -0.07 -0.55 8.46 7.96 2jn6A19 SER 88 HA 0.04 0.07 0.45 -0.75 4.49 4.29 2jn6A19 SER 88 HB2 0.02 0.01 0.11 -0.04 3.95 4.05 2jn6A19 SER 88 HB3 0.04 0.04 0.02 -0.04 3.93 3.98 2jn6A19 CYS 89 H 0.05 0.17 -0.62 -0.55 8.50 7.54 2jn6A19 CYS 89 HA 0.13 0.10 0.36 -0.75 4.58 4.41 2jn6A19 CYS 89 HB2 0.03 0.15 0.07 -0.04 2.97 3.18 2jn6A19 CYS 89 HB3 0.03 0.04 0.06 -0.04 2.97 3.06 2jn6A19 LEU 90 H 0.04 0.23 -0.38 -0.55 8.37 7.71 2jn6A19 LEU 90 HA 0.03 0.09 0.44 -0.75 4.35 4.15 2jn6A19 LEU 90 HB2 0.01 0.04 0.11 -0.04 1.64 1.76 2jn6A19 LEU 90 HB3 0.01 -0.01 0.05 -0.04 1.64 1.65 2jn6A19 LEU 90 HG 0.02 -0.02 0.18 -0.04 1.64 1.77 2jn6A19 LEU 90 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 2jn6A19 LEU 90 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 2jn6A19 GLU 91 H 0.05 0.13 -0.15 -0.55 8.60 8.09 2jn6A19 GLU 91 HA 0.01 0.14 0.63 -0.75 4.29 4.31 2jn6A19 GLU 91 HB2 -0.02 0.00 0.08 -0.04 2.09 2.11 2jn6A19 GLU 91 HB3 0.06 -0.01 0.16 -0.04 1.99 2.16 2jn6A19 GLU 91 HG2 -0.01 -0.04 -0.20 -0.04 2.34 2.05 2jn6A19 GLU 91 HG3 -0.26 0.07 0.03 -0.04 2.34 2.13 2jn6A19 HIS 92 H 0.17 0.61 0.09 -0.55 8.41 8.74 2jn6A19 HIS 92 HA 0.08 0.01 0.32 -0.75 4.63 4.29 2jn6A19 HIS 92 HB2 0.07 0.16 -0.19 -0.04 3.26 3.27 2jn6A19 HIS 92 HB3 0.13 0.14 0.13 -0.04 3.20 3.56 2jn6A19 HIS 92 HD2 0.04 -0.04 0.03 -0.04 6.97 6.95 2jn6A19 HIS 92 HE1 0.00 -0.03 0.03 -0.04 7.75 7.70 2jn6A19 HIS 93 H 0.22 -0.02 -0.22 -0.55 8.41 7.84 2jn6A19 HIS 93 HA -0.02 0.27 0.79 -0.75 4.63 4.91 2jn6A19 HIS 93 HB2 0.07 -0.09 -0.03 -0.04 3.26 3.18 2jn6A19 HIS 93 HB3 0.09 -0.16 0.13 -0.04 3.20 3.21 2jn6A19 HIS 93 HD2 0.07 -0.04 -0.00 -0.04 6.97 6.96 2jn6A19 HIS 93 HE1 0.06 0.02 -0.00 -0.04 7.75 7.79 2jn6A19 HIS 94 H 0.23 0.21 0.01 -0.55 8.41 8.31 2jn6A19 HIS 94 HA 0.06 0.16 0.75 -0.75 4.63 4.86 2jn6A19 HIS 94 HB2 -0.02 0.02 -0.12 -0.04 3.26 3.10 2jn6A19 HIS 94 HB3 0.00 0.04 0.13 -0.04 3.20 3.33 2jn6A19 HIS 94 HD2 -0.02 0.07 0.03 -0.04 6.97 7.00 2jn6A19 HIS 94 HE1 -0.06 -0.01 -0.02 -0.04 7.75 7.62 2jn6A19 HIS 95 H 0.21 0.05 -0.19 -0.55 8.41 7.94 2jn6A19 HIS 95 HA 0.10 0.09 0.35 -0.75 4.63 4.41 2jn6A19 HIS 95 HB2 0.05 -0.03 0.10 -0.04 3.26 3.34 2jn6A19 HIS 95 HB3 0.04 -0.20 0.16 -0.04 3.20 3.16 2jn6A19 HIS 95 HD2 0.05 0.04 -0.16 -0.04 6.97 6.86 2jn6A19 HIS 95 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.70 2jn6A19 HIS 96 H 0.26 -0.04 0.00 -0.55 8.41 8.08 2jn6A19 HIS 96 HA 0.04 -0.05 0.27 -0.75 4.63 4.14 2jn6A19 HIS 96 HB2 -0.14 -0.05 -0.28 -0.04 3.26 2.75 2jn6A19 HIS 96 HB3 -0.04 0.31 -0.05 -0.04 3.20 3.38 2jn6A19 HIS 96 HD2 -0.14 -0.00 0.02 -0.04 6.97 6.81 2jn6A19 HIS 96 HE1 -0.14 0.04 0.02 -0.04 7.75 7.62 2jn6A19 HIS 97 H -1.34 0.05 0.04 -0.55 8.41 6.62 2jn6A19 HIS 97 HA -0.08 0.29 0.53 -0.75 4.63 4.62 2jn6A19 HIS 97 HB2 -0.08 0.03 0.06 -0.04 3.26 3.24 2jn6A19 HIS 97 HB3 -0.05 0.05 -0.09 -0.04 3.20 3.06 2jn6A19 HIS 97 HD2 -0.10 0.02 0.02 -0.04 6.97 6.87 2jn6A19 HIS 97 HE1 -0.09 -0.00 -0.01 -0.04 7.75 7.61