============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 3 0.900 -11.390 -13.900 10.314 -99.200 -91.000 PHE 22 1.000 16.918 -2.239 -1.908 -99.200 -91.000 TYR 25 0.840 21.787 -4.919 3.482 -99.200 -91.000 PHE 36 1.000 12.783 0.294 4.412 -99.200 -91.000 HIS 45 0.900 2.400 -5.268 -4.789 -99.200 -91.000 PHE 47 1.000 1.324 1.469 2.249 -99.200 -91.000 PHE 69 1.000 27.708 10.966 -1.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jnjA4 GLY 1 HA2 -0.09 -0.02 0.17 -0.51 4.01 3.57 2jnjA4 GLY 1 HA3 -0.04 -0.04 0.21 -0.51 4.01 3.63 2jnjA4 SER 2 H -0.13 0.22 0.12 -0.55 8.46 8.12 2jnjA4 SER 2 HA -0.04 0.16 0.90 -0.75 4.49 4.76 2jnjA4 SER 2 HB2 -0.03 0.08 -0.18 -0.04 3.95 3.77 2jnjA4 SER 2 HB3 -0.05 0.08 -0.08 -0.04 3.93 3.85 2jnjA4 HIS 3 H 0.06 -0.15 0.12 -0.55 8.41 7.89 2jnjA4 HIS 3 HA -0.01 0.23 0.73 -0.75 4.63 4.82 2jnjA4 HIS 3 HB2 -0.01 -0.08 0.04 -0.04 3.26 3.17 2jnjA4 HIS 3 HB3 -0.01 0.03 0.04 -0.04 3.20 3.22 2jnjA4 HIS 3 HD2 -0.01 -0.03 -0.17 -0.04 6.97 6.71 2jnjA4 HIS 3 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.65 2jnjA4 MET 4 H 0.08 -0.19 0.10 -0.55 8.47 7.91 2jnjA4 MET 4 HA 0.02 0.30 0.94 -0.75 4.52 5.03 2jnjA4 MET 4 HB2 0.02 -0.17 0.22 -0.04 2.15 2.18 2jnjA4 MET 4 HB3 0.00 0.04 0.07 -0.04 2.03 2.10 2jnjA4 MET 4 HG2 0.04 -0.06 -0.15 -0.04 2.63 2.43 2jnjA4 MET 4 HG3 0.01 0.01 0.00 -0.04 2.56 2.54 2jnjA4 MET 4 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.02 2jnjA4 VAL 5 H 0.01 0.03 0.13 -0.55 8.24 7.85 2jnjA4 VAL 5 HA -0.02 -0.06 0.34 -0.75 4.13 3.63 2jnjA4 VAL 5 HB -0.01 0.08 0.07 -0.04 2.12 2.22 2jnjA4 VAL 5 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.77 2jnjA4 VAL 5 HG23 -0.00 -0.02 0.05 -0.04 0.95 0.94 2jnjA4 ASN 6 H -0.04 0.11 -0.10 -0.55 8.53 7.95 2jnjA4 ASN 6 HA -0.05 0.19 0.78 -0.75 4.76 4.93 2jnjA4 ASN 6 HB2 -0.07 -0.08 0.02 -0.04 2.88 2.71 2jnjA4 ASN 6 HB3 -0.09 -0.01 -0.07 -0.04 2.79 2.57 2jnjA4 ASN 6 HD21 -0.03 -0.21 -0.42 -0.04 7.03 6.33 2jnjA4 ASN 6 HD22 -0.02 0.12 -0.17 -0.04 7.74 7.62 2jnjA4 VAL 7 H -0.06 0.29 0.02 -0.55 8.24 7.93 2jnjA4 VAL 7 HA -0.13 0.25 1.12 -0.75 4.13 4.62 2jnjA4 VAL 7 HB -0.06 -0.01 -0.07 -0.04 2.12 1.95 2jnjA4 VAL 7 HG13 -0.04 0.01 -0.01 -0.04 0.97 0.88 2jnjA4 VAL 7 HG23 -0.05 0.01 -0.10 -0.04 0.95 0.77 2jnjA4 LEU 8 H -0.20 0.27 0.13 -0.55 8.37 8.02 2jnjA4 LEU 8 HA -0.04 0.15 0.57 -0.75 4.35 4.28 2jnjA4 LEU 8 HB2 0.03 -0.04 0.09 -0.04 1.64 1.68 2jnjA4 LEU 8 HB3 -0.07 0.14 -0.21 -0.04 1.64 1.46 2jnjA4 LEU 8 HG -0.44 0.01 -0.35 -0.04 1.64 0.82 2jnjA4 LEU 8 HD13 0.06 0.01 -0.15 -0.04 0.93 0.81 2jnjA4 LEU 8 HD23 -0.53 -0.02 -0.29 -0.04 0.89 0.01 2jnjA4 LYS 9 H 0.08 0.18 0.15 -0.55 8.42 8.28 2jnjA4 LYS 9 HA 0.13 0.14 0.70 -0.75 4.32 4.53 2jnjA4 LYS 9 HB2 0.06 0.04 0.07 -0.04 1.87 1.99 2jnjA4 LYS 9 HB3 0.08 -0.00 0.14 -0.04 1.79 1.97 2jnjA4 LYS 9 HG2 0.08 -0.02 -0.13 -0.04 1.46 1.34 2jnjA4 LYS 9 HG3 0.06 0.04 0.06 -0.04 1.46 1.58 2jnjA4 LYS 9 HD2 0.04 0.04 0.01 -0.04 1.69 1.73 2jnjA4 LYS 9 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.62 2jnjA4 LYS 9 HE2 0.03 -0.08 -0.01 -0.04 2.99 2.88 2jnjA4 LYS 9 HE3 0.03 0.04 0.01 -0.04 2.99 3.03 2jnjA4 GLY 10 H 0.23 0.32 0.24 -0.55 8.43 8.67 2jnjA4 GLY 10 HA2 0.01 -0.22 0.40 -0.51 4.01 3.69 2jnjA4 GLY 10 HA3 -0.12 0.25 0.84 -0.51 4.01 4.46 2jnjA4 VAL 11 H -0.57 0.88 0.48 -0.55 8.24 8.48 2jnjA4 VAL 11 HA -0.04 0.19 1.13 -0.75 4.13 4.65 2jnjA4 VAL 11 HB -0.08 -0.16 -0.05 -0.04 2.12 1.79 2jnjA4 VAL 11 HG13 -0.14 0.00 -0.27 -0.04 0.97 0.52 2jnjA4 VAL 11 HG23 -0.03 0.06 0.03 -0.04 0.95 0.97 2jnjA4 LEU 12 H 0.03 0.16 0.22 -0.55 8.37 8.24 2jnjA4 LEU 12 HA 0.18 0.15 0.77 -0.75 4.35 4.70 2jnjA4 LEU 12 HB2 0.23 0.01 0.04 -0.04 1.64 1.88 2jnjA4 LEU 12 HB3 0.11 -0.02 0.18 -0.04 1.64 1.88 2jnjA4 LEU 12 HG 0.18 -0.01 -0.33 -0.04 1.64 1.44 2jnjA4 LEU 12 HD13 0.10 0.01 -0.03 -0.04 0.93 0.97 2jnjA4 LEU 12 HD23 0.07 0.00 -0.03 -0.04 0.89 0.88 2jnjA4 ILE 13 H 0.16 0.58 0.34 -0.55 8.25 8.78 2jnjA4 ILE 13 HA 0.08 0.12 0.81 -0.75 4.18 4.43 2jnjA4 ILE 13 HB 0.04 0.05 -0.03 -0.04 1.89 1.90 2jnjA4 ILE 13 HG12 0.07 -0.03 -0.14 -0.04 1.49 1.35 2jnjA4 ILE 13 HG13 0.06 -0.03 -0.33 -0.04 1.21 0.87 2jnjA4 ILE 13 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.79 2jnjA4 ILE 13 HD13 0.04 0.02 -0.13 -0.04 0.88 0.77 2jnjA4 GLU 14 H 0.05 0.26 0.18 -0.55 8.60 8.55 2jnjA4 GLU 14 HA -0.18 0.34 0.70 -0.75 4.29 4.40 2jnjA4 GLU 14 HB2 -0.77 0.00 0.02 -0.04 2.09 1.31 2jnjA4 GLU 14 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.95 2jnjA4 GLU 14 HG2 -0.10 -0.04 -0.21 -0.04 2.34 1.95 2jnjA4 GLU 14 HG3 -0.30 0.13 0.12 -0.04 2.34 2.24 2jnjA4 CYS 15 H -0.09 0.50 0.20 -0.55 8.50 8.56 2jnjA4 CYS 15 HA -0.02 0.12 0.43 -0.75 4.58 4.35 2jnjA4 CYS 15 HB2 0.01 0.11 -0.18 -0.04 2.97 2.87 2jnjA4 CYS 15 HB3 0.02 0.02 -0.05 -0.04 2.97 2.91 2jnjA4 ASP 16 H -0.01 0.13 0.19 -0.55 8.40 8.17 2jnjA4 ASP 16 HA -0.01 0.26 0.84 -0.75 4.63 4.97 2jnjA4 ASP 16 HB2 -0.01 0.07 0.17 -0.04 2.71 2.90 2jnjA4 ASP 16 HB3 -0.00 -0.06 0.18 -0.04 2.70 2.78 2jnjA4 PRO 17 HA 0.02 0.13 0.35 -0.51 4.44 4.43 2jnjA4 PRO 17 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 2jnjA4 PRO 17 HB3 0.02 0.14 0.15 -0.04 2.02 2.29 2jnjA4 PRO 17 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 2jnjA4 PRO 17 HG3 -0.00 0.12 0.12 -0.04 2.03 2.22 2jnjA4 PRO 17 HD2 -0.00 0.09 0.23 -0.04 3.68 3.96 2jnjA4 PRO 17 HD3 -0.01 0.25 0.34 -0.04 3.65 4.18 2jnjA4 ALA 18 H 0.02 0.06 -0.85 -0.55 8.40 7.08 2jnjA4 ALA 18 HA 0.03 0.10 0.43 -0.75 4.34 4.15 2jnjA4 ALA 18 HB3 0.00 0.03 0.05 -0.04 1.41 1.46 2jnjA4 MET 19 H 0.06 0.64 0.02 -0.55 8.47 8.65 2jnjA4 MET 19 HA 0.29 0.11 0.35 -0.75 4.52 4.51 2jnjA4 MET 19 HB2 0.29 0.02 0.02 -0.04 2.15 2.44 2jnjA4 MET 19 HB3 0.08 0.01 0.07 -0.04 2.03 2.16 2jnjA4 MET 19 HG2 0.16 -0.01 -0.57 -0.04 2.63 2.17 2jnjA4 MET 19 HG3 0.11 0.01 -0.20 -0.04 2.56 2.44 2jnjA4 MET 19 HE3 0.02 0.10 -0.23 -0.04 2.10 1.95 2jnjA4 LYS 20 H 0.10 0.08 -0.51 -0.55 8.42 7.54 2jnjA4 LYS 20 HA 0.10 0.02 0.23 -0.75 4.32 3.91 2jnjA4 LYS 20 HB2 0.05 0.03 -0.05 -0.04 1.87 1.85 2jnjA4 LYS 20 HB3 0.05 0.13 0.20 -0.04 1.79 2.14 2jnjA4 LYS 20 HG2 0.04 0.24 -0.06 -0.04 1.46 1.64 2jnjA4 LYS 20 HG3 0.05 -0.01 -0.20 -0.04 1.46 1.26 2jnjA4 LYS 20 HD2 0.06 -0.11 0.03 -0.04 1.69 1.63 2jnjA4 LYS 20 HD3 0.06 0.08 -0.18 -0.04 1.68 1.60 2jnjA4 LYS 20 HE2 0.04 0.02 -0.10 -0.04 2.99 2.91 2jnjA4 LYS 20 HE3 0.04 -0.01 -0.19 -0.04 2.99 2.79 2jnjA4 GLN 21 H 0.10 0.54 -0.15 -0.55 8.47 8.42 2jnjA4 GLN 21 HA 0.08 0.06 0.40 -0.75 4.36 4.15 2jnjA4 GLN 21 HB2 0.08 0.10 0.12 -0.04 2.15 2.42 2jnjA4 GLN 21 HB3 0.07 -0.02 0.07 -0.04 2.02 2.10 2jnjA4 GLN 21 HG2 0.05 0.19 0.08 -0.04 2.40 2.67 2jnjA4 GLN 21 HG3 0.04 -0.02 0.02 -0.04 2.39 2.39 2jnjA4 GLN 21 HE21 0.03 0.00 -0.01 -0.04 6.97 6.95 2jnjA4 GLN 21 HE22 0.04 0.00 0.01 -0.04 7.69 7.70 2jnjA4 PHE 22 H 0.26 0.33 -0.39 -0.55 8.34 7.99 2jnjA4 PHE 22 HA 0.13 0.07 0.64 -0.75 4.62 4.71 2jnjA4 PHE 22 HB2 0.05 0.00 0.08 -0.04 3.15 3.24 2jnjA4 PHE 22 HB3 0.04 0.11 0.17 -0.04 3.06 3.34 2jnjA4 PHE 22 HD2 0.09 0.03 0.06 -0.04 7.28 7.42 2jnjA4 PHE 22 HE2 0.01 -0.00 -0.06 -0.04 7.38 7.29 2jnjA4 PHE 22 HZ -0.05 -0.02 -0.05 -0.04 7.32 7.16 2jnjA4 LEU 23 H 0.01 0.66 -0.06 -0.55 8.37 8.43 2jnjA4 LEU 23 HA -0.19 -0.01 0.46 -0.75 4.35 3.85 2jnjA4 LEU 23 HB2 0.07 0.19 0.08 -0.04 1.64 1.93 2jnjA4 LEU 23 HB3 0.23 -0.08 -0.05 -0.04 1.64 1.69 2jnjA4 LEU 23 HG 0.18 -0.06 -0.09 -0.04 1.64 1.63 2jnjA4 LEU 23 HD13 -0.21 -0.02 -0.08 -0.04 0.93 0.58 2jnjA4 LEU 23 HD23 0.10 0.11 -0.24 -0.04 0.89 0.82 2jnjA4 LEU 24 H 0.06 0.43 -0.40 -0.55 8.37 7.91 2jnjA4 LEU 24 HA 0.00 0.02 0.44 -0.75 4.35 4.06 2jnjA4 LEU 24 HB2 0.08 0.32 0.20 -0.04 1.64 2.20 2jnjA4 LEU 24 HB3 0.05 -0.02 0.00 -0.04 1.64 1.63 2jnjA4 LEU 24 HG 0.04 0.15 0.04 -0.04 1.64 1.82 2jnjA4 LEU 24 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.91 2jnjA4 LEU 24 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 2jnjA4 TYR 25 H 0.18 0.40 -0.15 -0.55 8.29 8.16 2jnjA4 TYR 25 HA 0.03 0.06 0.50 -0.75 4.56 4.39 2jnjA4 TYR 25 HB2 0.07 0.02 0.13 -0.04 3.06 3.24 2jnjA4 TYR 25 HB3 0.08 0.13 0.22 -0.04 2.98 3.37 2jnjA4 TYR 25 HD2 0.10 0.01 -0.01 -0.04 7.15 7.21 2jnjA4 TYR 25 HE2 0.06 0.02 -0.04 -0.04 6.85 6.85 2jnjA4 LEU 26 H 0.01 0.56 -0.21 -0.55 8.37 8.19 2jnjA4 LEU 26 HA -0.22 0.06 0.53 -0.75 4.35 3.97 2jnjA4 LEU 26 HB2 -0.25 0.15 0.14 -0.04 1.64 1.64 2jnjA4 LEU 26 HB3 -0.01 -0.06 -0.01 -0.04 1.64 1.52 2jnjA4 LEU 26 HG -0.29 -0.02 -0.03 -0.04 1.64 1.26 2jnjA4 LEU 26 HD13 -0.09 -0.02 0.07 -0.04 0.93 0.85 2jnjA4 LEU 26 HD23 -0.00 0.03 -0.08 -0.04 0.89 0.80 2jnjA4 ASP 27 H 0.09 0.51 -0.23 -0.55 8.40 8.22 2jnjA4 ASP 27 HA -0.14 -0.08 0.50 -0.75 4.63 4.15 2jnjA4 ASP 27 HB2 -0.30 -0.03 0.13 -0.04 2.71 2.47 2jnjA4 ASP 27 HB3 -0.07 0.16 0.21 -0.04 2.70 2.96 2jnjA4 GLU 28 H -0.04 0.46 -0.21 -0.55 8.60 8.27 2jnjA4 GLU 28 HA -0.04 0.10 0.56 -0.75 4.29 4.16 2jnjA4 GLU 28 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.06 2jnjA4 GLU 28 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 2jnjA4 GLU 28 HG2 0.06 -0.07 0.01 -0.04 2.34 2.30 2jnjA4 GLU 28 HG3 -0.03 0.15 0.22 -0.04 2.34 2.64 2jnjA4 SER 29 H -0.18 0.39 -0.15 -0.55 8.46 7.98 2jnjA4 SER 29 HA -0.10 0.08 0.57 -0.75 4.49 4.29 2jnjA4 SER 29 HB2 -0.51 0.04 0.09 -0.04 3.95 3.53 2jnjA4 SER 29 HB3 -0.28 -0.09 0.14 -0.04 3.93 3.66 2jnjA4 ASN 30 H -0.05 0.52 -0.09 -0.55 8.53 8.37 2jnjA4 ASN 30 HA 0.06 -0.02 0.43 -0.75 4.76 4.47 2jnjA4 ASN 30 HB2 -0.02 0.26 -0.18 -0.04 2.88 2.90 2jnjA4 ASN 30 HB3 -0.01 0.12 0.11 -0.04 2.79 2.97 2jnjA4 ASN 30 HD21 -0.02 0.15 -0.18 -0.04 7.03 6.94 2jnjA4 ASN 30 HD22 -0.00 -0.16 -0.62 -0.04 7.74 6.91 2jnjA4 ALA 31 H 0.01 0.14 0.09 -0.55 8.40 8.09 2jnjA4 ALA 31 HA -0.01 0.20 0.41 -0.75 4.34 4.18 2jnjA4 ALA 31 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.41 2jnjA4 LEU 32 H 0.03 -0.00 -0.16 -0.55 8.37 7.69 2jnjA4 LEU 32 HA 0.01 0.25 0.71 -0.75 4.35 4.57 2jnjA4 LEU 32 HB2 0.05 -0.01 0.04 -0.04 1.64 1.67 2jnjA4 LEU 32 HB3 0.02 0.04 0.05 -0.04 1.64 1.70 2jnjA4 LEU 32 HG 0.01 -0.03 -0.06 -0.04 1.64 1.52 2jnjA4 LEU 32 HD13 -0.00 0.04 -0.15 -0.04 0.93 0.79 2jnjA4 LEU 32 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 2jnjA4 GLY 33 H 0.02 0.04 -0.20 -0.55 8.43 7.74 2jnjA4 GLY 33 HA2 0.00 0.11 0.25 -0.51 4.01 3.87 2jnjA4 GLY 33 HA3 0.01 0.19 0.70 -0.51 4.01 4.39 2jnjA4 LYS 34 H 0.04 -0.00 -0.14 -0.55 8.42 7.76 2jnjA4 LYS 34 HA 0.00 0.21 0.80 -0.75 4.32 4.58 2jnjA4 LYS 34 HB2 0.02 0.03 -0.10 -0.04 1.87 1.78 2jnjA4 LYS 34 HB3 0.02 0.11 -0.22 -0.04 1.79 1.65 2jnjA4 LYS 34 HG2 0.03 0.01 -0.22 -0.04 1.46 1.24 2jnjA4 LYS 34 HG3 0.07 -0.09 -0.22 -0.04 1.46 1.18 2jnjA4 LYS 34 HD2 0.03 -0.04 -0.09 -0.04 1.69 1.55 2jnjA4 LYS 34 HD3 0.03 0.00 -0.14 -0.04 1.68 1.53 2jnjA4 LYS 34 HE2 0.02 0.03 -0.10 -0.04 2.99 2.90 2jnjA4 LYS 34 HE3 0.02 0.08 -0.10 -0.04 2.99 2.95 2jnjA4 LYS 35 H -0.02 0.22 0.08 -0.55 8.42 8.15 2jnjA4 LYS 35 HA -0.14 0.04 0.90 -0.75 4.32 4.37 2jnjA4 LYS 35 HB2 -0.09 0.02 0.13 -0.04 1.87 1.88 2jnjA4 LYS 35 HB3 -0.24 0.10 0.00 -0.04 1.79 1.61 2jnjA4 LYS 35 HG2 -0.14 0.07 0.01 -0.04 1.46 1.36 2jnjA4 LYS 35 HG3 -0.07 -0.03 -0.04 -0.04 1.46 1.28 2jnjA4 LYS 35 HD2 -0.07 -0.02 0.02 -0.04 1.69 1.58 2jnjA4 LYS 35 HD3 -0.13 0.02 0.01 -0.04 1.68 1.54 2jnjA4 LYS 35 HE2 -0.05 -0.00 -0.02 -0.04 2.99 2.87 2jnjA4 LYS 35 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.85 2jnjA4 PHE 36 H -0.17 0.22 0.18 -0.55 8.34 8.02 2jnjA4 PHE 36 HA -0.04 0.06 0.40 -0.75 4.62 4.29 2jnjA4 PHE 36 HB2 -0.06 -0.04 -0.01 -0.04 3.15 3.00 2jnjA4 PHE 36 HB3 -0.05 0.04 0.04 -0.04 3.06 3.05 2jnjA4 PHE 36 HD2 -0.07 0.03 -0.07 -0.04 7.28 7.14 2jnjA4 PHE 36 HE2 -0.12 0.03 -0.19 -0.04 7.38 7.05 2jnjA4 PHE 36 HZ -0.18 0.20 0.10 -0.04 7.32 7.40 2jnjA4 ILE 37 H -1.05 0.05 -0.11 -0.55 8.25 6.58 2jnjA4 ILE 37 HA -0.05 0.25 0.70 -0.75 4.18 4.32 2jnjA4 ILE 37 HB -0.26 -0.04 -0.05 -0.04 1.89 1.50 2jnjA4 ILE 37 HG12 -0.00 -0.02 -0.13 -0.04 1.49 1.30 2jnjA4 ILE 37 HG13 -0.06 -0.00 -0.14 -0.04 1.21 0.97 2jnjA4 ILE 37 HG23 -0.72 0.00 0.01 -0.04 0.93 0.19 2jnjA4 ILE 37 HD13 -0.06 0.00 -0.58 -0.04 0.88 0.20 2jnjA4 ILE 38 H 0.04 0.67 0.39 -0.55 8.25 8.81 2jnjA4 ILE 38 HA -0.00 0.15 0.65 -0.75 4.18 4.22 2jnjA4 ILE 38 HB 0.27 -0.03 0.07 -0.04 1.89 2.16 2jnjA4 ILE 38 HG12 0.13 -0.05 -0.04 -0.04 1.49 1.50 2jnjA4 ILE 38 HG13 0.05 0.05 -0.02 -0.04 1.21 1.24 2jnjA4 ILE 38 HG23 0.08 -0.01 -0.17 -0.04 0.93 0.78 2jnjA4 ILE 38 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.82 2jnjA4 GLN 39 H 0.14 0.21 0.16 -0.55 8.47 8.44 2jnjA4 GLN 39 HA 0.02 0.25 0.89 -0.75 4.36 4.76 2jnjA4 GLN 39 HB2 0.01 0.04 -0.08 -0.04 2.15 2.08 2jnjA4 GLN 39 HB3 0.01 0.11 -0.25 -0.04 2.02 1.85 2jnjA4 GLN 39 HG2 0.03 -0.05 -0.10 -0.04 2.40 2.24 2jnjA4 GLN 39 HG3 0.03 -0.06 -0.19 -0.04 2.39 2.12 2jnjA4 GLN 39 HE21 -0.04 -0.03 -0.20 -0.04 6.97 6.65 2jnjA4 GLN 39 HE22 -0.08 0.03 -0.10 -0.04 7.69 7.49 2jnjA4 ASP 40 H 0.02 0.24 0.06 -0.55 8.40 8.17 2jnjA4 ASP 40 HA 0.06 0.13 0.88 -0.75 4.63 4.95 2jnjA4 ASP 40 HB2 0.02 -0.01 0.16 -0.04 2.71 2.84 2jnjA4 ASP 40 HB3 0.03 0.03 -0.03 -0.04 2.70 2.69 2jnjA4 ILE 41 H 0.10 0.40 0.03 -0.55 8.25 8.22 2jnjA4 ILE 41 HA 0.04 0.20 0.88 -0.75 4.18 4.54 2jnjA4 ILE 41 HB 0.04 0.01 -0.12 -0.04 1.89 1.78 2jnjA4 ILE 41 HG12 0.13 0.09 -0.26 -0.04 1.49 1.41 2jnjA4 ILE 41 HG13 0.20 -0.11 -0.51 -0.04 1.21 0.75 2jnjA4 ILE 41 HG23 -0.02 0.01 -0.15 -0.04 0.93 0.72 2jnjA4 ILE 41 HD13 0.12 0.02 -0.25 -0.04 0.88 0.73 2jnjA4 ASP 42 H 0.04 0.15 0.11 -0.55 8.40 8.16 2jnjA4 ASP 42 HA 0.04 0.04 0.26 -0.75 4.63 4.22 2jnjA4 ASP 42 HB2 0.03 0.04 0.17 -0.04 2.71 2.91 2jnjA4 ASP 42 HB3 0.06 -0.01 0.22 -0.04 2.70 2.93 2jnjA4 ASP 43 H 0.05 0.17 -0.20 -0.55 8.40 7.87 2jnjA4 ASP 43 HA 0.03 0.04 0.34 -0.75 4.63 4.29 2jnjA4 ASP 43 HB2 0.03 -0.01 -0.05 -0.04 2.71 2.64 2jnjA4 ASP 43 HB3 0.04 0.11 -0.27 -0.04 2.70 2.54 2jnjA4 THR 44 H 0.07 0.71 0.29 -0.55 8.28 8.81 2jnjA4 THR 44 HA -0.02 0.11 0.85 -0.75 4.39 4.58 2jnjA4 THR 44 HB -0.11 0.03 0.09 -0.04 4.32 4.30 2jnjA4 THR 44 HG23 -0.10 -0.06 0.18 -0.04 1.22 1.20 2jnjA4 HIS 45 H 0.14 0.49 0.02 -0.55 8.41 8.52 2jnjA4 HIS 45 HA 0.06 0.41 1.31 -0.75 4.63 5.65 2jnjA4 HIS 45 HB2 0.05 -0.09 -0.09 -0.04 3.26 3.09 2jnjA4 HIS 45 HB3 0.08 -0.01 0.01 -0.04 3.20 3.24 2jnjA4 HIS 45 HD2 0.03 0.03 -0.09 -0.04 6.97 6.89 2jnjA4 HIS 45 HE1 0.04 -0.02 -0.09 -0.04 7.75 7.63 2jnjA4 VAL 46 H 0.18 0.68 0.41 -0.55 8.24 8.96 2jnjA4 VAL 46 HA 0.13 0.12 0.83 -0.75 4.13 4.45 2jnjA4 VAL 46 HB 0.10 -0.01 -0.01 -0.04 2.12 2.16 2jnjA4 VAL 46 HG13 0.11 -0.02 -0.20 -0.04 0.97 0.82 2jnjA4 VAL 46 HG23 0.08 0.01 -0.12 -0.04 0.95 0.87 2jnjA4 PHE 47 H 0.19 0.49 0.29 -0.55 8.34 8.75 2jnjA4 PHE 47 HA 0.05 0.27 1.17 -0.75 4.62 5.35 2jnjA4 PHE 47 HB2 0.02 -0.00 -0.01 -0.04 3.15 3.12 2jnjA4 PHE 47 HB3 0.01 -0.15 0.15 -0.04 3.06 3.04 2jnjA4 PHE 47 HD2 0.01 -0.06 -0.16 -0.04 7.28 7.04 2jnjA4 PHE 47 HE2 0.01 0.04 -0.36 -0.04 7.38 7.03 2jnjA4 PHE 47 HZ 0.01 -0.14 -0.88 -0.04 7.32 6.27 2jnjA4 VAL 48 H -0.63 0.68 0.32 -0.55 8.24 8.06 2jnjA4 VAL 48 HA -0.10 0.34 0.90 -0.75 4.13 4.53 2jnjA4 VAL 48 HB 0.10 0.01 -0.24 -0.04 2.12 1.94 2jnjA4 VAL 48 HG13 -0.07 -0.02 -0.18 -0.04 0.97 0.66 2jnjA4 VAL 48 HG23 0.04 0.04 -0.01 -0.04 0.95 0.97 2jnjA4 ILE 49 H -0.07 0.28 0.19 -0.55 8.25 8.09 2jnjA4 ILE 49 HA -0.22 0.06 1.21 -0.75 4.18 4.48 2jnjA4 ILE 49 HB 0.02 0.16 0.14 -0.04 1.89 2.17 2jnjA4 ILE 49 HG12 -0.01 -0.36 -0.09 -0.04 1.49 0.99 2jnjA4 ILE 49 HG13 0.02 0.06 0.08 -0.04 1.21 1.32 2jnjA4 ILE 49 HG23 0.00 -0.01 0.07 -0.04 0.93 0.95 2jnjA4 ILE 49 HD13 0.03 0.04 0.00 -0.04 0.88 0.92 2jnjA4 ALA 50 H -0.08 0.12 0.22 -0.55 8.40 8.11 2jnjA4 ALA 50 HA -0.06 0.10 0.21 -0.75 4.34 3.83 2jnjA4 ALA 50 HB3 -0.02 0.06 -0.03 -0.04 1.41 1.37 2jnjA4 GLU 51 H -0.02 0.07 -0.28 -0.55 8.60 7.83 2jnjA4 GLU 51 HA -0.01 0.11 0.24 -0.75 4.29 3.88 2jnjA4 GLU 51 HB2 0.00 0.01 0.00 -0.04 2.09 2.06 2jnjA4 GLU 51 HB3 0.00 0.08 0.06 -0.04 1.99 2.09 2jnjA4 GLU 51 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 2jnjA4 GLU 51 HG3 0.00 -0.12 0.03 -0.04 2.34 2.21 2jnjA4 LEU 52 H -0.02 0.37 -0.37 -0.55 8.37 7.81 2jnjA4 LEU 52 HA -0.00 0.27 1.07 -0.75 4.35 4.93 2jnjA4 LEU 52 HB2 0.01 -0.04 0.17 -0.04 1.64 1.74 2jnjA4 LEU 52 HB3 0.01 0.07 -0.05 -0.04 1.64 1.63 2jnjA4 LEU 52 HG 0.00 -0.03 0.01 -0.04 1.64 1.58 2jnjA4 LEU 52 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 2jnjA4 LEU 52 HD23 0.02 0.02 -0.06 -0.04 0.89 0.84 2jnjA4 VAL 53 H -0.02 0.52 -0.14 -0.55 8.24 8.04 2jnjA4 VAL 53 HA -0.04 0.05 0.40 -0.75 4.13 3.78 2jnjA4 VAL 53 HB -0.04 0.01 0.02 -0.04 2.12 2.07 2jnjA4 VAL 53 HG13 -0.02 0.09 -0.04 -0.04 0.97 0.96 2jnjA4 VAL 53 HG23 -0.03 -0.01 -0.03 -0.04 0.95 0.84 2jnjA4 ASN 54 H -0.02 0.20 -0.33 -0.55 8.53 7.84 2jnjA4 ASN 54 HA -0.02 0.07 0.42 -0.75 4.76 4.48 2jnjA4 ASN 54 HB2 -0.01 0.05 0.03 -0.04 2.88 2.90 2jnjA4 ASN 54 HB3 -0.01 0.04 0.06 -0.04 2.79 2.85 2jnjA4 ASN 54 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 2jnjA4 ASN 54 HD22 -0.00 0.13 0.11 -0.04 7.74 7.93 2jnjA4 VAL 55 H -0.02 0.34 -0.33 -0.55 8.24 7.68 2jnjA4 VAL 55 HA -0.01 0.11 0.40 -0.75 4.13 3.87 2jnjA4 VAL 55 HB -0.01 0.01 0.05 -0.04 2.12 2.12 2jnjA4 VAL 55 HG13 -0.00 0.01 0.02 -0.04 0.97 0.96 2jnjA4 VAL 55 HG23 -0.01 0.13 0.01 -0.04 0.95 1.04 2jnjA4 LEU 56 H -0.05 0.24 -0.25 -0.55 8.37 7.77 2jnjA4 LEU 56 HA -0.14 0.02 0.46 -0.75 4.35 3.93 2jnjA4 LEU 56 HB2 -0.08 0.15 0.21 -0.04 1.64 1.89 2jnjA4 LEU 56 HB3 -0.11 -0.01 -0.04 -0.04 1.64 1.44 2jnjA4 LEU 56 HG -0.16 -0.01 -0.04 -0.04 1.64 1.40 2jnjA4 LEU 56 HD13 -0.73 -0.01 -0.01 -0.04 0.93 0.14 2jnjA4 LEU 56 HD23 -0.07 0.02 -0.05 -0.04 0.89 0.74 2jnjA4 GLN 57 H -0.04 0.55 -0.20 -0.55 8.47 8.24 2jnjA4 GLN 57 HA -0.02 0.00 0.32 -0.75 4.36 3.92 2jnjA4 GLN 57 HB2 -0.02 0.19 0.16 -0.04 2.15 2.44 2jnjA4 GLN 57 HB3 -0.02 -0.03 0.04 -0.04 2.02 1.97 2jnjA4 GLN 57 HG2 -0.02 0.25 -0.00 -0.04 2.40 2.58 2jnjA4 GLN 57 HG3 -0.02 -0.03 -0.02 -0.04 2.39 2.28 2jnjA4 GLN 57 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2jnjA4 GLN 57 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 2jnjA4 GLU 58 H -0.02 0.37 -0.35 -0.55 8.60 8.06 2jnjA4 GLU 58 HA -0.02 0.07 0.27 -0.75 4.29 3.85 2jnjA4 GLU 58 HB2 -0.00 0.12 0.12 -0.04 2.09 2.29 2jnjA4 GLU 58 HB3 0.01 -0.02 0.04 -0.04 1.99 1.97 2jnjA4 GLU 58 HG2 -0.01 0.33 0.13 -0.04 2.34 2.75 2jnjA4 GLU 58 HG3 -0.00 -0.04 -0.01 -0.04 2.34 2.25 2jnjA4 ARG 59 H -0.02 0.54 -0.10 -0.55 8.46 8.33 2jnjA4 ARG 59 HA 0.02 0.00 0.39 -0.75 4.34 4.01 2jnjA4 ARG 59 HB2 -0.08 0.03 0.15 -0.04 1.90 1.97 2jnjA4 ARG 59 HB3 -0.03 -0.04 0.03 -0.04 1.80 1.72 2jnjA4 ARG 59 HG2 -0.02 0.22 0.07 -0.04 1.67 1.90 2jnjA4 ARG 59 HG3 -0.04 -0.10 -0.05 -0.04 1.67 1.44 2jnjA4 ARG 59 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 2jnjA4 ARG 59 HD3 0.02 -0.05 -0.06 -0.04 3.22 3.09 2jnjA4 VAL 60 H 0.00 0.75 -0.08 -0.55 8.24 8.36 2jnjA4 VAL 60 HA 0.17 0.02 0.34 -0.75 4.13 3.91 2jnjA4 VAL 60 HB 0.03 0.06 0.06 -0.04 2.12 2.24 2jnjA4 VAL 60 HG13 0.06 -0.02 -0.08 -0.04 0.97 0.89 2jnjA4 VAL 60 HG23 0.12 0.05 -0.01 -0.04 0.95 1.08 2jnjA4 GLY 61 H 0.01 0.36 -0.35 -0.55 8.43 7.89 2jnjA4 GLY 61 HA2 -0.02 0.08 0.54 -0.51 4.01 4.11 2jnjA4 GLY 61 HA3 -0.02 0.06 0.32 -0.51 4.01 3.86 2jnjA4 GLU 62 H 0.01 0.77 0.12 -0.55 8.60 8.96 2jnjA4 GLU 62 HA 0.03 0.08 0.28 -0.75 4.29 3.93 2jnjA4 GLU 62 HB2 0.11 0.07 0.07 -0.04 2.09 2.30 2jnjA4 GLU 62 HB3 0.28 -0.09 0.06 -0.04 1.99 2.20 2jnjA4 GLU 62 HG2 -0.04 0.15 0.16 -0.04 2.34 2.57 2jnjA4 GLU 62 HG3 -0.05 -0.02 0.05 -0.04 2.34 2.27 2jnjA4 LEU 63 H 0.07 0.52 -0.13 -0.55 8.37 8.28 2jnjA4 LEU 63 HA 0.09 -0.14 0.35 -0.75 4.35 3.90 2jnjA4 LEU 63 HB2 0.10 0.14 0.00 -0.04 1.64 1.85 2jnjA4 LEU 63 HB3 0.10 -0.02 0.05 -0.04 1.64 1.73 2jnjA4 LEU 63 HG 0.06 0.03 0.17 -0.04 1.64 1.85 2jnjA4 LEU 63 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 2jnjA4 LEU 63 HD23 0.05 -0.03 0.04 -0.04 0.89 0.90 2jnjA4 MET 64 H 0.06 0.17 -0.73 -0.55 8.47 7.42 2jnjA4 MET 64 HA 0.04 0.05 0.36 -0.75 4.52 4.22 2jnjA4 MET 64 HB2 0.02 0.21 0.11 -0.04 2.15 2.45 2jnjA4 MET 64 HB3 0.01 -0.05 -0.01 -0.04 2.03 1.93 2jnjA4 MET 64 HG2 -0.01 -0.08 0.01 -0.04 2.63 2.52 2jnjA4 MET 64 HG3 0.02 0.15 0.00 -0.04 2.56 2.69 2jnjA4 MET 64 HE3 -0.11 0.03 0.04 -0.04 2.10 2.02 2jnjA4 ASP 65 H 0.08 0.18 -0.17 -0.55 8.40 7.95 2jnjA4 ASP 65 HA 0.05 0.09 0.61 -0.75 4.63 4.63 2jnjA4 ASP 65 HB2 0.22 0.05 0.15 -0.04 2.71 3.09 2jnjA4 ASP 65 HB3 0.12 -0.03 0.05 -0.04 2.70 2.80 2jnjA4 GLN 66 H 0.14 0.40 -0.08 -0.55 8.47 8.38 2jnjA4 GLN 66 HA 0.05 0.06 0.29 -0.75 4.36 4.00 2jnjA4 GLN 66 HB2 0.01 0.34 -0.01 -0.04 2.15 2.46 2jnjA4 GLN 66 HB3 -0.05 -0.14 -0.08 -0.04 2.02 1.71 2jnjA4 GLN 66 HG2 0.01 0.07 0.08 -0.04 2.40 2.52 2jnjA4 GLN 66 HG3 -0.02 -0.03 -0.01 -0.04 2.39 2.29 2jnjA4 GLN 66 HE21 -0.01 0.01 -0.08 -0.04 6.97 6.85 2jnjA4 GLN 66 HE22 0.01 0.03 -0.02 -0.04 7.69 7.66 2jnjA4 ASN 67 H 0.05 0.20 -0.01 -0.55 8.53 8.23 2jnjA4 ASN 67 HA 0.26 0.13 0.65 -0.75 4.76 5.04 2jnjA4 ASN 67 HB2 0.11 -0.05 -0.18 -0.04 2.88 2.72 2jnjA4 ASN 67 HB3 0.06 0.05 0.15 -0.04 2.79 3.00 2jnjA4 ASN 67 HD21 0.44 -0.05 0.05 -0.04 7.03 7.43 2jnjA4 ASN 67 HD22 0.19 0.23 -0.01 -0.04 7.74 8.12 2jnjA4 ALA 68 H -0.37 0.62 0.12 -0.55 8.40 8.22 2jnjA4 ALA 68 HA -0.13 0.20 0.71 -0.75 4.34 4.37 2jnjA4 ALA 68 HB3 -0.33 0.01 0.03 -0.04 1.41 1.09 2jnjA4 PHE 69 H -0.00 0.08 -0.34 -0.55 8.34 7.53 2jnjA4 PHE 69 HA 0.00 0.11 0.71 -0.75 4.62 4.68 2jnjA4 PHE 69 HB2 -0.00 0.02 0.14 -0.04 3.15 3.27 2jnjA4 PHE 69 HB3 -0.00 0.05 0.04 -0.04 3.06 3.11 2jnjA4 PHE 69 HD2 0.00 -0.03 0.06 -0.04 7.28 7.27 2jnjA4 PHE 69 HE2 0.00 0.07 0.04 -0.04 7.38 7.45 2jnjA4 PHE 69 HZ 0.00 0.02 0.02 -0.04 7.32 7.31 2jnjA4 SER 70 H 0.04 0.32 0.11 -0.55 8.46 8.39 2jnjA4 SER 70 HA 0.05 0.23 0.67 -0.75 4.49 4.68 2jnjA4 SER 70 HB2 0.02 -0.00 0.01 -0.04 3.95 3.94 2jnjA4 SER 70 HB3 0.02 0.01 0.04 -0.04 3.93 3.96 2jnjA4 LEU 71 H 0.10 0.07 -0.13 -0.55 8.37 7.87 2jnjA4 LEU 71 HA 0.04 -0.14 0.59 -0.75 4.35 4.08 2jnjA4 LEU 71 HB2 0.04 0.06 0.06 -0.04 1.64 1.76 2jnjA4 LEU 71 HB3 0.05 0.03 0.09 -0.04 1.64 1.77 2jnjA4 LEU 71 HG 0.08 0.04 0.13 -0.04 1.64 1.85 2jnjA4 LEU 71 HD13 0.06 0.02 0.03 -0.04 0.93 1.00 2jnjA4 LEU 71 HD23 0.22 -0.02 0.08 -0.04 0.89 1.12 2jnjA4 THR 72 H 0.03 0.06 0.37 -0.55 8.28 8.18 2jnjA4 THR 72 HA 0.01 0.11 0.39 -0.75 4.39 4.14 2jnjA4 THR 72 HB 0.02 0.15 -0.19 -0.04 4.32 4.26 2jnjA4 THR 72 HG23 0.03 0.03 -0.20 -0.04 1.22 1.04 2jnjA4 GLN 73 H 0.02 0.36 0.20 -0.55 8.47 8.51 2jnjA4 GLN 73 HA 0.01 0.22 0.82 -0.75 4.36 4.66 2jnjA4 GLN 73 HB2 0.01 0.04 0.09 -0.04 2.15 2.25 2jnjA4 GLN 73 HB3 0.01 0.02 0.21 -0.04 2.02 2.23 2jnjA4 GLN 73 HG2 0.01 -0.06 -0.33 -0.04 2.40 1.98 2jnjA4 GLN 73 HG3 0.01 0.00 -0.02 -0.04 2.39 2.34 2jnjA4 GLN 73 HE21 0.00 -0.05 -0.10 -0.04 6.97 6.79 2jnjA4 GLN 73 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 2jnjA4 LYS 74 H 0.02 -0.08 -0.10 -0.55 8.42 7.71 2jnjA4 LYS 74 HA 0.01 0.20 0.44 -0.75 4.32 4.22 2jnjA4 LYS 74 HB2 0.01 0.14 -0.21 -0.04 1.87 1.77 2jnjA4 LYS 74 HB3 0.02 0.09 -0.20 -0.04 1.79 1.66 2jnjA4 LYS 74 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.37 2jnjA4 LYS 74 HG3 0.01 0.05 0.02 -0.04 1.46 1.50 2jnjA4 LYS 74 HD2 0.01 0.05 -0.05 -0.04 1.69 1.66 2jnjA4 LYS 74 HD3 0.02 -0.11 -0.15 -0.04 1.68 1.39 2jnjA4 LYS 74 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2jnjA4 LYS 74 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97