============================================================================= 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 -8.364 -11.675 5.118 -99.200 -91.000 PHE 22 1.000 17.410 -3.272 -2.493 -99.200 -91.000 TYR 25 0.840 21.434 -4.497 5.228 -99.200 -91.000 PHE 36 1.000 12.418 0.157 5.465 -99.200 -91.000 HIS 45 0.900 2.620 -6.289 -4.944 -99.200 -91.000 PHE 47 1.000 0.973 1.518 2.056 -99.200 -91.000 PHE 69 1.000 23.050 4.717 6.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jnjA3 GLY 1 HA2 0.01 0.03 0.11 -0.51 4.01 3.65 2jnjA3 GLY 1 HA3 0.01 0.01 0.14 -0.51 4.01 3.65 2jnjA3 SER 2 H 0.03 0.21 0.09 -0.55 8.46 8.24 2jnjA3 SER 2 HA 0.02 0.16 0.66 -0.75 4.49 4.58 2jnjA3 SER 2 HB2 0.02 -0.01 0.07 -0.04 3.95 4.00 2jnjA3 SER 2 HB3 0.02 -0.04 0.07 -0.04 3.93 3.94 2jnjA3 HIS 3 H 0.11 0.10 -0.09 -0.55 8.41 7.98 2jnjA3 HIS 3 HA -0.02 0.06 0.55 -0.75 4.63 4.47 2jnjA3 HIS 3 HB2 -0.01 -0.01 0.07 -0.04 3.26 3.27 2jnjA3 HIS 3 HB3 -0.01 0.03 0.16 -0.04 3.20 3.33 2jnjA3 HIS 3 HD2 -0.01 0.01 0.00 -0.04 6.97 6.93 2jnjA3 HIS 3 HE1 -0.02 -0.01 -0.08 -0.04 7.75 7.60 2jnjA3 MET 4 H 0.11 0.26 0.11 -0.55 8.47 8.40 2jnjA3 MET 4 HA -0.08 0.19 1.00 -0.75 4.52 4.88 2jnjA3 MET 4 HB2 -0.03 -0.01 -0.03 -0.04 2.15 2.04 2jnjA3 MET 4 HB3 -0.02 0.08 -0.11 -0.04 2.03 1.94 2jnjA3 MET 4 HG2 -0.00 0.00 0.02 -0.04 2.63 2.60 2jnjA3 MET 4 HG3 0.02 0.23 -0.03 -0.04 2.56 2.74 2jnjA3 MET 4 HE3 0.01 0.00 0.13 -0.04 2.10 2.20 2jnjA3 VAL 5 H -0.19 0.23 -0.09 -0.55 8.24 7.64 2jnjA3 VAL 5 HA -0.03 -0.00 0.42 -0.75 4.13 3.77 2jnjA3 VAL 5 HB -0.12 0.02 0.15 -0.04 2.12 2.14 2jnjA3 VAL 5 HG13 -0.05 -0.00 -0.11 -0.04 0.97 0.77 2jnjA3 VAL 5 HG23 -0.27 0.01 -0.01 -0.04 0.95 0.63 2jnjA3 ASN 6 H -0.05 0.20 0.17 -0.55 8.53 8.30 2jnjA3 ASN 6 HA -0.08 0.12 0.82 -0.75 4.76 4.86 2jnjA3 ASN 6 HB2 -0.07 0.13 0.04 -0.04 2.88 2.94 2jnjA3 ASN 6 HB3 -0.13 -0.07 -0.07 -0.04 2.79 2.48 2jnjA3 ASN 6 HD21 -0.06 0.43 -0.75 -0.04 7.03 6.61 2jnjA3 ASN 6 HD22 -0.05 -0.05 -0.14 -0.04 7.74 7.46 2jnjA3 VAL 7 H -0.08 0.27 0.08 -0.55 8.24 7.96 2jnjA3 VAL 7 HA -0.13 0.22 0.99 -0.75 4.13 4.45 2jnjA3 VAL 7 HB -0.06 0.01 0.09 -0.04 2.12 2.12 2jnjA3 VAL 7 HG13 -0.05 0.00 -0.09 -0.04 0.97 0.80 2jnjA3 VAL 7 HG23 -0.05 -0.00 -0.12 -0.04 0.95 0.74 2jnjA3 LEU 8 H -0.22 0.27 0.11 -0.55 8.37 7.99 2jnjA3 LEU 8 HA -0.06 0.11 0.45 -0.75 4.35 4.10 2jnjA3 LEU 8 HB2 -0.01 -0.07 0.11 -0.04 1.64 1.64 2jnjA3 LEU 8 HB3 -0.10 0.18 -0.13 -0.04 1.64 1.55 2jnjA3 LEU 8 HG -0.63 -0.00 -0.39 -0.04 1.64 0.58 2jnjA3 LEU 8 HD13 0.04 0.01 -0.15 -0.04 0.93 0.79 2jnjA3 LEU 8 HD23 -0.53 -0.02 -0.36 -0.04 0.89 -0.05 2jnjA3 LYS 9 H 0.07 0.20 0.15 -0.55 8.42 8.28 2jnjA3 LYS 9 HA 0.15 0.16 0.75 -0.75 4.32 4.63 2jnjA3 LYS 9 HB2 0.05 0.02 0.01 -0.04 1.87 1.91 2jnjA3 LYS 9 HB3 0.07 -0.00 0.13 -0.04 1.79 1.95 2jnjA3 LYS 9 HG2 0.06 0.03 0.07 -0.04 1.46 1.58 2jnjA3 LYS 9 HG3 0.04 0.02 0.01 -0.04 1.46 1.49 2jnjA3 LYS 9 HD2 0.06 -0.04 -0.13 -0.04 1.69 1.54 2jnjA3 LYS 9 HD3 0.08 0.05 -0.17 -0.04 1.68 1.60 2jnjA3 LYS 9 HE2 0.03 -0.07 -0.00 -0.04 2.99 2.90 2jnjA3 LYS 9 HE3 0.04 0.04 0.02 -0.04 2.99 3.05 2jnjA3 GLY 10 H 0.24 0.30 0.19 -0.55 8.43 8.61 2jnjA3 GLY 10 HA2 0.00 -0.15 0.38 -0.51 4.01 3.73 2jnjA3 GLY 10 HA3 -0.13 0.16 0.71 -0.51 4.01 4.24 2jnjA3 VAL 11 H -0.65 0.80 0.40 -0.55 8.24 8.24 2jnjA3 VAL 11 HA -0.10 0.15 1.00 -0.75 4.13 4.42 2jnjA3 VAL 11 HB -0.19 0.03 -0.05 -0.04 2.12 1.87 2jnjA3 VAL 11 HG13 -0.06 0.01 -0.15 -0.04 0.97 0.73 2jnjA3 VAL 11 HG23 -0.07 -0.03 -0.14 -0.04 0.95 0.66 2jnjA3 LEU 12 H -0.02 0.18 0.18 -0.55 8.37 8.17 2jnjA3 LEU 12 HA 0.12 0.14 0.80 -0.75 4.35 4.65 2jnjA3 LEU 12 HB2 0.25 0.01 0.01 -0.04 1.64 1.87 2jnjA3 LEU 12 HB3 0.09 -0.01 0.14 -0.04 1.64 1.82 2jnjA3 LEU 12 HG 0.13 -0.01 -0.45 -0.04 1.64 1.27 2jnjA3 LEU 12 HD13 0.15 0.01 -0.05 -0.04 0.93 0.99 2jnjA3 LEU 12 HD23 0.06 -0.00 -0.07 -0.04 0.89 0.84 2jnjA3 ILE 13 H 0.09 0.63 0.38 -0.55 8.25 8.80 2jnjA3 ILE 13 HA 0.04 0.18 0.97 -0.75 4.18 4.62 2jnjA3 ILE 13 HB 0.04 -0.11 0.17 -0.04 1.89 1.95 2jnjA3 ILE 13 HG12 -0.01 0.09 -0.12 -0.04 1.49 1.41 2jnjA3 ILE 13 HG13 0.02 -0.05 -0.11 -0.04 1.21 1.03 2jnjA3 ILE 13 HG23 -0.00 -0.03 -0.19 -0.04 0.93 0.67 2jnjA3 ILE 13 HD13 -0.01 0.01 -0.27 -0.04 0.88 0.57 2jnjA3 GLU 14 H 0.05 0.38 0.09 -0.55 8.60 8.58 2jnjA3 GLU 14 HA -0.11 0.14 0.14 -0.75 4.29 3.71 2jnjA3 GLU 14 HB2 0.23 0.04 0.08 -0.04 2.09 2.40 2jnjA3 GLU 14 HB3 0.09 0.01 0.11 -0.04 1.99 2.16 2jnjA3 GLU 14 HG2 0.05 0.00 -0.04 -0.04 2.34 2.31 2jnjA3 GLU 14 HG3 -0.03 0.07 -0.24 -0.04 2.34 2.09 2jnjA3 CYS 15 H -0.09 0.16 -0.07 -0.55 8.50 7.94 2jnjA3 CYS 15 HA -0.02 0.29 1.01 -0.75 4.58 5.11 2jnjA3 CYS 15 HB2 -0.02 0.00 -0.12 -0.04 2.97 2.79 2jnjA3 CYS 15 HB3 -0.06 -0.16 0.19 -0.04 2.97 2.90 2jnjA3 ASP 16 H -0.08 0.15 0.08 -0.55 8.40 8.00 2jnjA3 ASP 16 HA -0.05 0.19 0.60 -0.75 4.63 4.61 2jnjA3 ASP 16 HB2 -0.02 0.26 -0.09 -0.04 2.71 2.82 2jnjA3 ASP 16 HB3 -0.02 -0.09 -0.00 -0.04 2.70 2.54 2jnjA3 PRO 17 HA -0.08 0.13 0.35 -0.51 4.44 4.33 2jnjA3 PRO 17 HB2 -0.04 0.04 0.06 -0.04 2.28 2.29 2jnjA3 PRO 17 HB3 -0.04 0.12 0.12 -0.04 2.02 2.17 2jnjA3 PRO 17 HG2 -0.04 0.10 0.09 -0.04 2.03 2.14 2jnjA3 PRO 17 HG3 -0.06 0.07 0.13 -0.04 2.03 2.12 2jnjA3 PRO 17 HD2 -0.04 0.16 0.19 -0.04 3.68 3.95 2jnjA3 PRO 17 HD3 -0.06 0.17 0.22 -0.04 3.65 3.94 2jnjA3 ALA 18 H -0.05 0.11 -0.52 -0.55 8.40 7.38 2jnjA3 ALA 18 HA -0.03 0.09 0.43 -0.75 4.34 4.07 2jnjA3 ALA 18 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 2jnjA3 MET 19 H -0.19 0.63 0.10 -0.55 8.47 8.46 2jnjA3 MET 19 HA -1.94 0.08 0.31 -0.75 4.52 2.22 2jnjA3 MET 19 HB2 -0.29 0.03 0.07 -0.04 2.15 1.91 2jnjA3 MET 19 HB3 -0.17 0.04 0.15 -0.04 2.03 2.02 2jnjA3 MET 19 HG2 -0.22 0.01 -0.43 -0.04 2.63 1.94 2jnjA3 MET 19 HG3 -0.09 0.01 -0.07 -0.04 2.56 2.36 2jnjA3 MET 19 HE3 -0.07 0.14 -0.10 -0.04 2.10 2.03 2jnjA3 LYS 20 H -0.25 0.14 -0.40 -0.55 8.42 7.35 2jnjA3 LYS 20 HA -0.14 0.01 0.19 -0.75 4.32 3.63 2jnjA3 LYS 20 HB2 -0.10 0.01 0.01 -0.04 1.87 1.75 2jnjA3 LYS 20 HB3 -0.10 0.18 0.19 -0.04 1.79 2.02 2jnjA3 LYS 20 HG2 -0.04 0.41 0.03 -0.04 1.46 1.82 2jnjA3 LYS 20 HG3 -0.04 -0.02 -0.19 -0.04 1.46 1.16 2jnjA3 LYS 20 HD2 -0.04 -0.13 0.04 -0.04 1.69 1.52 2jnjA3 LYS 20 HD3 -0.02 0.04 -0.25 -0.04 1.68 1.42 2jnjA3 LYS 20 HE2 -0.01 0.03 -0.09 -0.04 2.99 2.88 2jnjA3 LYS 20 HE3 -0.01 -0.02 -0.11 -0.04 2.99 2.81 2jnjA3 GLN 21 H -0.15 0.42 -0.18 -0.55 8.47 8.01 2jnjA3 GLN 21 HA -0.00 0.09 0.46 -0.75 4.36 4.16 2jnjA3 GLN 21 HB2 -0.01 0.09 0.18 -0.04 2.15 2.37 2jnjA3 GLN 21 HB3 0.03 -0.02 0.09 -0.04 2.02 2.07 2jnjA3 GLN 21 HG2 -0.04 0.16 0.09 -0.04 2.40 2.58 2jnjA3 GLN 21 HG3 -0.00 -0.02 0.03 -0.04 2.39 2.36 2jnjA3 GLN 21 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 2jnjA3 GLN 21 HE22 0.01 -0.00 0.02 -0.04 7.69 7.68 2jnjA3 PHE 22 H -0.20 0.44 -0.08 -0.55 8.34 7.95 2jnjA3 PHE 22 HA 0.12 0.10 0.83 -0.75 4.62 4.92 2jnjA3 PHE 22 HB2 0.10 -0.03 0.08 -0.04 3.15 3.27 2jnjA3 PHE 22 HB3 0.03 0.03 0.10 -0.04 3.06 3.18 2jnjA3 PHE 22 HD2 0.02 -0.02 -0.17 -0.04 7.28 7.07 2jnjA3 PHE 22 HE2 0.00 -0.03 -0.08 -0.04 7.38 7.23 2jnjA3 PHE 22 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.25 2jnjA3 LEU 23 H -0.19 0.69 -0.11 -0.55 8.37 8.21 2jnjA3 LEU 23 HA 0.23 -0.03 0.42 -0.75 4.35 4.22 2jnjA3 LEU 23 HB2 -0.11 0.26 0.07 -0.04 1.64 1.82 2jnjA3 LEU 23 HB3 0.03 0.21 0.06 -0.04 1.64 1.90 2jnjA3 LEU 23 HG 0.33 -0.04 -0.09 -0.04 1.64 1.81 2jnjA3 LEU 23 HD13 0.20 -0.02 -0.04 -0.04 0.93 1.04 2jnjA3 LEU 23 HD23 0.03 -0.01 -0.16 -0.04 0.89 0.71 2jnjA3 LEU 24 H 0.09 0.44 -0.37 -0.55 8.37 7.98 2jnjA3 LEU 24 HA 0.09 0.04 0.55 -0.75 4.35 4.28 2jnjA3 LEU 24 HB2 0.08 0.32 0.26 -0.04 1.64 2.26 2jnjA3 LEU 24 HB3 0.07 -0.03 -0.00 -0.04 1.64 1.64 2jnjA3 LEU 24 HG 0.03 0.11 0.05 -0.04 1.64 1.78 2jnjA3 LEU 24 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 2jnjA3 LEU 24 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 2jnjA3 TYR 25 H 0.24 0.42 -0.06 -0.55 8.29 8.33 2jnjA3 TYR 25 HA 0.06 0.05 0.49 -0.75 4.56 4.40 2jnjA3 TYR 25 HB2 0.07 0.00 0.16 -0.04 3.06 3.25 2jnjA3 TYR 25 HB3 0.11 0.16 0.27 -0.04 2.98 3.48 2jnjA3 TYR 25 HD2 0.04 0.03 0.03 -0.04 7.15 7.21 2jnjA3 TYR 25 HE2 0.01 0.01 -0.02 -0.04 6.85 6.80 2jnjA3 LEU 26 H 0.13 0.50 -0.33 -0.55 8.37 8.14 2jnjA3 LEU 26 HA -0.42 0.02 0.49 -0.75 4.35 3.68 2jnjA3 LEU 26 HB2 -0.03 0.14 0.12 -0.04 1.64 1.83 2jnjA3 LEU 26 HB3 -0.16 0.11 0.10 -0.04 1.64 1.64 2jnjA3 LEU 26 HG -0.38 0.04 0.03 -0.04 1.64 1.28 2jnjA3 LEU 26 HD13 -0.82 -0.03 0.07 -0.04 0.93 0.10 2jnjA3 LEU 26 HD23 -0.36 -0.00 0.07 -0.04 0.89 0.56 2jnjA3 ASP 27 H 0.25 0.38 -0.30 -0.55 8.40 8.19 2jnjA3 ASP 27 HA 0.30 -0.04 0.54 -0.75 4.63 4.68 2jnjA3 ASP 27 HB2 -0.05 -0.05 0.16 -0.04 2.71 2.73 2jnjA3 ASP 27 HB3 0.06 0.18 0.22 -0.04 2.70 3.12 2jnjA3 GLU 28 H 0.02 0.38 -0.27 -0.55 8.60 8.19 2jnjA3 GLU 28 HA 0.01 0.04 0.41 -0.75 4.29 3.99 2jnjA3 GLU 28 HB2 0.00 0.13 0.19 -0.04 2.09 2.36 2jnjA3 GLU 28 HB3 0.03 -0.04 0.03 -0.04 1.99 1.98 2jnjA3 GLU 28 HG2 0.04 -0.04 0.01 -0.04 2.34 2.31 2jnjA3 GLU 28 HG3 0.05 0.27 0.07 -0.04 2.34 2.69 2jnjA3 SER 29 H -0.19 0.34 -0.12 -0.55 8.46 7.95 2jnjA3 SER 29 HA -0.06 0.13 0.58 -0.75 4.49 4.38 2jnjA3 SER 29 HB2 -0.16 -0.04 -0.04 -0.04 3.95 3.66 2jnjA3 SER 29 HB3 -0.24 -0.01 0.05 -0.04 3.93 3.68 2jnjA3 ASN 30 H -0.12 0.41 0.04 -0.55 8.53 8.32 2jnjA3 ASN 30 HA -0.03 0.03 0.50 -0.75 4.76 4.51 2jnjA3 ASN 30 HB2 0.07 0.19 -0.05 -0.04 2.88 3.05 2jnjA3 ASN 30 HB3 0.01 0.17 0.05 -0.04 2.79 2.98 2jnjA3 ASN 30 HD21 0.03 0.13 -0.12 -0.04 7.03 7.03 2jnjA3 ASN 30 HD22 0.05 -0.09 -0.49 -0.04 7.74 7.17 2jnjA3 ALA 31 H -0.31 0.16 0.13 -0.55 8.40 7.83 2jnjA3 ALA 31 HA -0.34 0.19 0.50 -0.75 4.34 3.93 2jnjA3 ALA 31 HB3 -1.07 -0.00 0.06 -0.04 1.41 0.36 2jnjA3 LEU 32 H -0.20 0.02 -0.22 -0.55 8.37 7.42 2jnjA3 LEU 32 HA -0.10 0.20 0.53 -0.75 4.35 4.23 2jnjA3 LEU 32 HB2 -0.15 -0.02 0.06 -0.04 1.64 1.50 2jnjA3 LEU 32 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.55 2jnjA3 LEU 32 HG -0.10 0.02 -0.06 -0.04 1.64 1.45 2jnjA3 LEU 32 HD13 -0.28 0.03 -0.21 -0.04 0.93 0.43 2jnjA3 LEU 32 HD23 -0.25 -0.01 -0.08 -0.04 0.89 0.51 2jnjA3 GLY 33 H -0.02 0.10 -0.36 -0.55 8.43 7.60 2jnjA3 GLY 33 HA2 0.02 0.13 0.26 -0.51 4.01 3.91 2jnjA3 GLY 33 HA3 0.02 0.10 0.31 -0.51 4.01 3.93 2jnjA3 LYS 34 H 0.06 0.01 -0.51 -0.55 8.42 7.42 2jnjA3 LYS 34 HA 0.03 0.23 0.73 -0.75 4.32 4.56 2jnjA3 LYS 34 HB2 0.05 -0.02 -0.21 -0.04 1.87 1.64 2jnjA3 LYS 34 HB3 0.04 -0.06 -0.04 -0.04 1.79 1.68 2jnjA3 LYS 34 HG2 0.02 0.03 -0.01 -0.04 1.46 1.46 2jnjA3 LYS 34 HG3 0.02 0.09 -0.44 -0.04 1.46 1.10 2jnjA3 LYS 34 HD2 0.02 0.03 -0.06 -0.04 1.69 1.63 2jnjA3 LYS 34 HD3 0.02 -0.01 -0.10 -0.04 1.68 1.55 2jnjA3 LYS 34 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.87 2jnjA3 LYS 34 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.86 2jnjA3 LYS 35 H 0.03 0.18 0.03 -0.55 8.42 8.10 2jnjA3 LYS 35 HA -0.04 0.12 0.57 -0.75 4.32 4.22 2jnjA3 LYS 35 HB2 -0.01 -0.05 0.14 -0.04 1.87 1.91 2jnjA3 LYS 35 HB3 -0.06 0.09 -0.12 -0.04 1.79 1.67 2jnjA3 LYS 35 HG2 -0.02 -0.03 -0.05 -0.04 1.46 1.32 2jnjA3 LYS 35 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.42 2jnjA3 LYS 35 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 2jnjA3 LYS 35 HD3 -0.07 0.09 0.05 -0.04 1.68 1.70 2jnjA3 LYS 35 HE2 -0.21 -0.10 0.03 -0.04 2.99 2.67 2jnjA3 LYS 35 HE3 -0.08 -0.01 -0.02 -0.04 2.99 2.84 2jnjA3 PHE 36 H 0.19 0.35 0.17 -0.55 8.34 8.49 2jnjA3 PHE 36 HA -0.03 0.05 0.77 -0.75 4.62 4.66 2jnjA3 PHE 36 HB2 -0.03 -0.03 -0.01 -0.04 3.15 3.04 2jnjA3 PHE 36 HB3 -0.03 0.02 0.02 -0.04 3.06 3.03 2jnjA3 PHE 36 HD2 -0.03 0.08 0.02 -0.04 7.28 7.31 2jnjA3 PHE 36 HE2 -0.03 0.08 -0.03 -0.04 7.38 7.35 2jnjA3 PHE 36 HZ -0.03 0.11 -0.13 -0.04 7.32 7.23 2jnjA3 ILE 37 H -1.68 0.10 0.02 -0.55 8.25 6.15 2jnjA3 ILE 37 HA -0.18 0.19 0.53 -0.75 4.18 3.96 2jnjA3 ILE 37 HB -0.57 -0.04 -0.01 -0.04 1.89 1.22 2jnjA3 ILE 37 HG12 -0.08 -0.04 -0.11 -0.04 1.49 1.21 2jnjA3 ILE 37 HG13 -0.12 0.01 -0.13 -0.04 1.21 0.93 2jnjA3 ILE 37 HG23 -0.78 0.01 0.06 -0.04 0.93 0.18 2jnjA3 ILE 37 HD13 -0.09 0.00 -0.57 -0.04 0.88 0.18 2jnjA3 ILE 38 H -0.02 0.77 0.41 -0.55 8.25 8.86 2jnjA3 ILE 38 HA -0.04 0.11 0.68 -0.75 4.18 4.17 2jnjA3 ILE 38 HB 0.23 -0.01 0.08 -0.04 1.89 2.16 2jnjA3 ILE 38 HG12 0.03 -0.00 -0.07 -0.04 1.49 1.41 2jnjA3 ILE 38 HG13 0.02 0.15 -0.10 -0.04 1.21 1.24 2jnjA3 ILE 38 HG23 0.06 -0.01 -0.16 -0.04 0.93 0.78 2jnjA3 ILE 38 HD13 0.14 -0.04 -0.07 -0.04 0.88 0.88 2jnjA3 GLN 39 H 0.10 0.23 0.20 -0.55 8.47 8.46 2jnjA3 GLN 39 HA -0.01 0.23 0.93 -0.75 4.36 4.76 2jnjA3 GLN 39 HB2 -0.02 0.14 0.02 -0.04 2.15 2.25 2jnjA3 GLN 39 HB3 -0.02 0.04 -0.18 -0.04 2.02 1.82 2jnjA3 GLN 39 HG2 -0.06 -0.05 -0.13 -0.04 2.40 2.12 2jnjA3 GLN 39 HG3 0.07 -0.14 -0.12 -0.04 2.39 2.16 2jnjA3 GLN 39 HE21 -0.02 0.22 -0.10 -0.04 6.97 7.02 2jnjA3 GLN 39 HE22 -0.05 0.02 -0.02 -0.04 7.69 7.60 2jnjA3 ASP 40 H -0.00 0.20 0.12 -0.55 8.40 8.17 2jnjA3 ASP 40 HA 0.03 0.15 0.94 -0.75 4.63 5.00 2jnjA3 ASP 40 HB2 0.00 0.02 0.09 -0.04 2.71 2.78 2jnjA3 ASP 40 HB3 0.01 -0.01 -0.01 -0.04 2.70 2.65 2jnjA3 ILE 41 H 0.07 0.63 0.17 -0.55 8.25 8.57 2jnjA3 ILE 41 HA 0.03 0.24 0.73 -0.75 4.18 4.43 2jnjA3 ILE 41 HB 0.02 -0.03 -0.09 -0.04 1.89 1.75 2jnjA3 ILE 41 HG12 0.09 0.02 -0.51 -0.04 1.49 1.06 2jnjA3 ILE 41 HG13 0.17 -0.09 -0.67 -0.04 1.21 0.57 2jnjA3 ILE 41 HG23 -0.02 0.03 -0.09 -0.04 0.93 0.81 2jnjA3 ILE 41 HD13 0.12 0.01 -0.31 -0.04 0.88 0.66 2jnjA3 ASP 42 H 0.05 0.19 0.10 -0.55 8.40 8.18 2jnjA3 ASP 42 HA 0.04 0.04 0.18 -0.75 4.63 4.13 2jnjA3 ASP 42 HB2 0.03 0.06 0.18 -0.04 2.71 2.94 2jnjA3 ASP 42 HB3 0.08 -0.01 0.25 -0.04 2.70 2.99 2jnjA3 ASP 43 H 0.03 0.15 -0.19 -0.55 8.40 7.85 2jnjA3 ASP 43 HA 0.01 0.05 0.34 -0.75 4.63 4.28 2jnjA3 ASP 43 HB2 0.01 0.03 -0.21 -0.04 2.71 2.49 2jnjA3 ASP 43 HB3 -0.01 0.01 0.03 -0.04 2.70 2.70 2jnjA3 THR 44 H 0.02 0.69 0.34 -0.55 8.28 8.79 2jnjA3 THR 44 HA -0.08 0.14 1.03 -0.75 4.39 4.72 2jnjA3 THR 44 HB -0.35 0.04 0.05 -0.04 4.32 4.02 2jnjA3 THR 44 HG23 -0.15 -0.06 0.03 -0.04 1.22 1.01 2jnjA3 HIS 45 H 0.09 0.24 -0.04 -0.55 8.41 8.15 2jnjA3 HIS 45 HA 0.01 0.25 0.70 -0.75 4.63 4.84 2jnjA3 HIS 45 HB2 0.02 -0.12 -0.15 -0.04 3.26 2.97 2jnjA3 HIS 45 HB3 0.04 0.05 0.01 -0.04 3.20 3.27 2jnjA3 HIS 45 HD2 0.01 0.05 -0.04 -0.04 6.97 6.94 2jnjA3 HIS 45 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 2jnjA3 VAL 46 H 0.12 0.45 0.31 -0.55 8.24 8.57 2jnjA3 VAL 46 HA 0.09 0.17 0.77 -0.75 4.13 4.41 2jnjA3 VAL 46 HB 0.03 -0.06 -0.08 -0.04 2.12 1.97 2jnjA3 VAL 46 HG13 0.03 -0.01 -0.24 -0.04 0.97 0.70 2jnjA3 VAL 46 HG23 0.01 0.03 -0.14 -0.04 0.95 0.81 2jnjA3 PHE 47 H 0.16 0.64 0.27 -0.55 8.34 8.85 2jnjA3 PHE 47 HA 0.02 0.24 1.22 -0.75 4.62 5.34 2jnjA3 PHE 47 HB2 -0.00 0.02 -0.03 -0.04 3.15 3.09 2jnjA3 PHE 47 HB3 -0.02 -0.15 0.15 -0.04 3.06 3.00 2jnjA3 PHE 47 HD2 -0.00 -0.06 -0.19 -0.04 7.28 6.98 2jnjA3 PHE 47 HE2 -0.00 0.06 -0.41 -0.04 7.38 6.99 2jnjA3 PHE 47 HZ 0.00 -0.13 -0.70 -0.04 7.32 6.44 2jnjA3 VAL 48 H -0.53 0.71 0.33 -0.55 8.24 8.19 2jnjA3 VAL 48 HA -0.10 0.54 1.04 -0.75 4.13 4.86 2jnjA3 VAL 48 HB 0.03 -0.03 -0.27 -0.04 2.12 1.80 2jnjA3 VAL 48 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.71 2jnjA3 VAL 48 HG23 0.04 0.02 -0.05 -0.04 0.95 0.92 2jnjA3 ILE 49 H -0.06 0.32 0.24 -0.55 8.25 8.20 2jnjA3 ILE 49 HA -0.20 0.10 1.10 -0.75 4.18 4.42 2jnjA3 ILE 49 HB 0.01 0.14 0.12 -0.04 1.89 2.12 2jnjA3 ILE 49 HG12 -0.00 -0.24 0.12 -0.04 1.49 1.32 2jnjA3 ILE 49 HG13 0.02 0.12 0.23 -0.04 1.21 1.54 2jnjA3 ILE 49 HG23 0.01 -0.00 0.02 -0.04 0.93 0.92 2jnjA3 ILE 49 HD13 0.04 0.04 0.05 -0.04 0.88 0.97 2jnjA3 ALA 50 H -0.05 0.20 0.20 -0.55 8.40 8.21 2jnjA3 ALA 50 HA -0.05 0.08 0.18 -0.75 4.34 3.80 2jnjA3 ALA 50 HB3 -0.02 0.05 0.06 -0.04 1.41 1.46 2jnjA3 GLU 51 H -0.01 0.10 -0.12 -0.55 8.60 8.03 2jnjA3 GLU 51 HA -0.00 0.11 0.33 -0.75 4.29 3.98 2jnjA3 GLU 51 HB2 0.01 -0.01 0.04 -0.04 2.09 2.08 2jnjA3 GLU 51 HB3 0.01 0.08 0.02 -0.04 1.99 2.06 2jnjA3 GLU 51 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 2jnjA3 GLU 51 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 2jnjA3 LEU 52 H -0.00 0.23 -0.31 -0.55 8.37 7.74 2jnjA3 LEU 52 HA 0.00 0.29 1.10 -0.75 4.35 4.99 2jnjA3 LEU 52 HB2 0.02 -0.04 0.09 -0.04 1.64 1.67 2jnjA3 LEU 52 HB3 0.01 0.11 -0.10 -0.04 1.64 1.63 2jnjA3 LEU 52 HG 0.02 -0.06 -0.07 -0.04 1.64 1.49 2jnjA3 LEU 52 HD13 0.07 0.07 -0.05 -0.04 0.93 0.98 2jnjA3 LEU 52 HD23 0.06 0.05 -0.29 -0.04 0.89 0.67 2jnjA3 VAL 53 H -0.01 0.37 -0.11 -0.55 8.24 7.93 2jnjA3 VAL 53 HA 0.00 0.08 0.59 -0.75 4.13 4.04 2jnjA3 VAL 53 HB -0.04 0.09 -0.12 -0.04 2.12 2.01 2jnjA3 VAL 53 HG13 -0.03 0.07 -0.07 -0.04 0.97 0.90 2jnjA3 VAL 53 HG23 -0.02 0.00 -0.08 -0.04 0.95 0.81 2jnjA3 ASN 54 H -0.01 0.33 -0.22 -0.55 8.53 8.08 2jnjA3 ASN 54 HA -0.01 0.08 0.40 -0.75 4.76 4.48 2jnjA3 ASN 54 HB2 -0.01 0.12 0.05 -0.04 2.88 3.00 2jnjA3 ASN 54 HB3 -0.00 0.02 0.03 -0.04 2.79 2.79 2jnjA3 ASN 54 HD21 -0.00 0.01 0.02 -0.04 7.03 7.02 2jnjA3 ASN 54 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 2jnjA3 VAL 55 H -0.01 0.17 -0.64 -0.55 8.24 7.20 2jnjA3 VAL 55 HA -0.02 0.09 0.30 -0.75 4.13 3.75 2jnjA3 VAL 55 HB -0.03 0.16 0.13 -0.04 2.12 2.34 2jnjA3 VAL 55 HG13 -0.04 0.01 -0.02 -0.04 0.97 0.87 2jnjA3 VAL 55 HG23 -0.01 0.01 0.07 -0.04 0.95 0.98 2jnjA3 LEU 56 H -0.03 0.36 -0.22 -0.55 8.37 7.94 2jnjA3 LEU 56 HA -0.11 0.05 0.51 -0.75 4.35 4.04 2jnjA3 LEU 56 HB2 -0.03 0.10 0.19 -0.04 1.64 1.86 2jnjA3 LEU 56 HB3 -0.01 0.16 0.10 -0.04 1.64 1.86 2jnjA3 LEU 56 HG 0.04 -0.01 -0.03 -0.04 1.64 1.59 2jnjA3 LEU 56 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 2jnjA3 LEU 56 HD23 -0.32 -0.01 0.01 -0.04 0.89 0.53 2jnjA3 GLN 57 H -0.01 0.49 -0.33 -0.55 8.47 8.07 2jnjA3 GLN 57 HA 0.00 0.02 0.43 -0.75 4.36 4.05 2jnjA3 GLN 57 HB2 -0.01 0.10 0.21 -0.04 2.15 2.41 2jnjA3 GLN 57 HB3 -0.00 0.02 -0.02 -0.04 2.02 1.97 2jnjA3 GLN 57 HG2 0.00 -0.00 -0.01 -0.04 2.40 2.35 2jnjA3 GLN 57 HG3 0.01 -0.03 0.04 -0.04 2.39 2.37 2jnjA3 GLN 57 HE21 0.01 -0.03 -0.07 -0.04 6.97 6.84 2jnjA3 GLN 57 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 2jnjA3 GLU 58 H -0.01 0.53 -0.11 -0.55 8.60 8.46 2jnjA3 GLU 58 HA -0.01 0.07 0.61 -0.75 4.29 4.21 2jnjA3 GLU 58 HB2 -0.00 -0.02 -0.02 -0.04 2.09 2.01 2jnjA3 GLU 58 HB3 -0.00 0.01 0.08 -0.04 1.99 2.04 2jnjA3 GLU 58 HG2 -0.01 0.16 0.19 -0.04 2.34 2.64 2jnjA3 GLU 58 HG3 -0.02 0.22 0.09 -0.04 2.34 2.60 2jnjA3 ARG 59 H -0.04 0.38 -0.45 -0.55 8.46 7.80 2jnjA3 ARG 59 HA -0.04 -0.00 0.34 -0.75 4.34 3.88 2jnjA3 ARG 59 HB2 -0.12 0.08 0.14 -0.04 1.90 1.96 2jnjA3 ARG 59 HB3 -0.09 0.19 0.22 -0.04 1.80 2.08 2jnjA3 ARG 59 HG2 -0.11 -0.03 -0.17 -0.04 1.67 1.33 2jnjA3 ARG 59 HG3 -0.15 -0.03 0.01 -0.04 1.67 1.46 2jnjA3 ARG 59 HD2 -0.26 -0.05 -0.00 -0.04 3.22 2.87 2jnjA3 ARG 59 HD3 -0.11 0.02 -0.04 -0.04 3.22 3.05 2jnjA3 VAL 60 H -0.03 0.58 -0.16 -0.55 8.24 8.09 2jnjA3 VAL 60 HA -0.09 0.03 0.38 -0.75 4.13 3.70 2jnjA3 VAL 60 HB 0.02 0.09 0.10 -0.04 2.12 2.29 2jnjA3 VAL 60 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.91 2jnjA3 VAL 60 HG23 0.08 0.06 0.01 -0.04 0.95 1.07 2jnjA3 GLY 61 H -0.01 0.49 -0.26 -0.55 8.43 8.10 2jnjA3 GLY 61 HA2 -0.01 0.02 0.38 -0.51 4.01 3.89 2jnjA3 GLY 61 HA3 -0.01 0.05 0.32 -0.51 4.01 3.87 2jnjA3 GLU 62 H -0.02 0.69 -0.18 -0.55 8.60 8.55 2jnjA3 GLU 62 HA -0.01 0.13 0.66 -0.75 4.29 4.31 2jnjA3 GLU 62 HB2 0.00 0.05 0.10 -0.04 2.09 2.20 2jnjA3 GLU 62 HB3 0.01 0.03 0.07 -0.04 1.99 2.05 2jnjA3 GLU 62 HG2 0.00 0.00 0.01 -0.04 2.34 2.32 2jnjA3 GLU 62 HG3 0.00 0.15 0.04 -0.04 2.34 2.49 2jnjA3 LEU 63 H -0.04 0.34 -0.38 -0.55 8.37 7.74 2jnjA3 LEU 63 HA -0.05 -0.19 0.22 -0.75 4.35 3.57 2jnjA3 LEU 63 HB2 -0.12 0.31 0.20 -0.04 1.64 2.00 2jnjA3 LEU 63 HB3 -0.13 0.13 0.07 -0.04 1.64 1.67 2jnjA3 LEU 63 HG -0.21 0.02 -0.02 -0.04 1.64 1.40 2jnjA3 LEU 63 HD13 -0.13 -0.04 0.02 -0.04 0.93 0.73 2jnjA3 LEU 63 HD23 -0.61 -0.02 -0.06 -0.04 0.89 0.16 2jnjA3 MET 64 H -0.04 0.27 -0.64 -0.55 8.47 7.52 2jnjA3 MET 64 HA -0.04 0.00 0.31 -0.75 4.52 4.04 2jnjA3 MET 64 HB2 -0.02 0.08 -0.00 -0.04 2.15 2.17 2jnjA3 MET 64 HB3 -0.02 -0.05 -0.01 -0.04 2.03 1.92 2jnjA3 MET 64 HG2 -0.02 -0.08 0.01 -0.04 2.63 2.50 2jnjA3 MET 64 HG3 -0.02 0.25 0.07 -0.04 2.56 2.81 2jnjA3 MET 64 HE3 -0.01 0.02 0.08 -0.04 2.10 2.15 2jnjA3 ASP 65 H -0.02 0.31 -0.24 -0.55 8.40 7.90 2jnjA3 ASP 65 HA -0.02 0.13 0.90 -0.75 4.63 4.90 2jnjA3 ASP 65 HB2 -0.01 -0.06 0.07 -0.04 2.71 2.68 2jnjA3 ASP 65 HB3 -0.01 0.07 0.15 -0.04 2.70 2.87 2jnjA3 GLN 66 H -0.02 0.60 -0.01 -0.55 8.47 8.50 2jnjA3 GLN 66 HA -0.01 -0.00 0.32 -0.75 4.36 3.91 2jnjA3 GLN 66 HB2 -0.01 -0.06 -0.20 -0.04 2.15 1.85 2jnjA3 GLN 66 HB3 0.00 -0.04 -0.13 -0.04 2.02 1.82 2jnjA3 GLN 66 HG2 -0.01 0.46 0.38 -0.04 2.40 3.19 2jnjA3 GLN 66 HG3 -0.01 -0.09 0.03 -0.04 2.39 2.29 2jnjA3 GLN 66 HE21 -0.02 -0.07 0.02 -0.04 6.97 6.87 2jnjA3 GLN 66 HE22 -0.02 0.07 0.05 -0.04 7.69 7.75 2jnjA3 ASN 67 H 0.01 0.14 0.01 -0.55 8.53 8.14 2jnjA3 ASN 67 HA 0.03 0.05 0.42 -0.75 4.76 4.50 2jnjA3 ASN 67 HB2 -0.01 0.20 0.07 -0.04 2.88 3.11 2jnjA3 ASN 67 HB3 0.05 -0.02 0.12 -0.04 2.79 2.90 2jnjA3 ASN 67 HD21 0.02 0.09 0.02 -0.04 7.03 7.12 2jnjA3 ASN 67 HD22 0.05 -0.00 -0.18 -0.04 7.74 7.56 2jnjA3 ALA 68 H 0.05 0.21 0.11 -0.55 8.40 8.23 2jnjA3 ALA 68 HA -0.01 0.18 0.99 -0.75 4.34 4.75 2jnjA3 ALA 68 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 2jnjA3 PHE 69 H 0.07 0.31 -0.08 -0.55 8.34 8.09 2jnjA3 PHE 69 HA -0.02 0.20 0.63 -0.75 4.62 4.68 2jnjA3 PHE 69 HB2 -0.03 0.07 0.11 -0.04 3.15 3.27 2jnjA3 PHE 69 HB3 -0.03 -0.03 -0.06 -0.04 3.06 2.90 2jnjA3 PHE 69 HD2 -0.02 0.06 -0.02 -0.04 7.28 7.25 2jnjA3 PHE 69 HE2 -0.01 0.05 -0.00 -0.04 7.38 7.38 2jnjA3 PHE 69 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 2jnjA3 SER 70 H -0.17 0.09 -0.67 -0.55 8.46 7.16 2jnjA3 SER 70 HA -0.35 0.04 0.19 -0.75 4.49 3.62 2jnjA3 SER 70 HB2 -0.08 -0.04 0.11 -0.04 3.95 3.89 2jnjA3 SER 70 HB3 -0.12 0.06 -0.01 -0.04 3.93 3.82 2jnjA3 LEU 71 H -0.21 0.16 0.07 -0.55 8.37 7.84 2jnjA3 LEU 71 HA -0.01 -0.04 0.65 -0.75 4.35 4.20 2jnjA3 LEU 71 HB2 -0.02 -0.01 0.23 -0.04 1.64 1.80 2jnjA3 LEU 71 HB3 0.02 0.04 0.13 -0.04 1.64 1.78 2jnjA3 LEU 71 HG 0.11 0.03 0.09 -0.04 1.64 1.83 2jnjA3 LEU 71 HD13 0.12 0.02 0.04 -0.04 0.93 1.07 2jnjA3 LEU 71 HD23 0.10 0.01 0.02 -0.04 0.89 0.97 2jnjA3 THR 72 H -0.03 0.17 0.35 -0.55 8.28 8.22 2jnjA3 THR 72 HA -0.02 0.13 0.42 -0.75 4.39 4.17 2jnjA3 THR 72 HB -0.04 -0.10 -0.12 -0.04 4.32 4.02 2jnjA3 THR 72 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.08 2jnjA3 GLN 73 H -0.03 0.34 0.20 -0.55 8.47 8.43 2jnjA3 GLN 73 HA -0.01 0.15 0.60 -0.75 4.36 4.35 2jnjA3 GLN 73 HB2 -0.02 0.05 0.08 -0.04 2.15 2.22 2jnjA3 GLN 73 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 2jnjA3 GLN 73 HG2 -0.02 0.03 -0.02 -0.04 2.40 2.36 2jnjA3 GLN 73 HG3 -0.03 -0.08 0.02 -0.04 2.39 2.25 2jnjA3 GLN 73 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.85 2jnjA3 GLN 73 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 2jnjA3 LYS 74 H -0.01 0.09 0.10 -0.55 8.42 8.04 2jnjA3 LYS 74 HA 0.01 0.24 0.62 -0.75 4.32 4.43 2jnjA3 LYS 74 HB2 0.03 0.10 -0.08 -0.04 1.87 1.88 2jnjA3 LYS 74 HB3 0.03 0.01 0.00 -0.04 1.79 1.79 2jnjA3 LYS 74 HG2 0.01 0.03 -0.13 -0.04 1.46 1.33 2jnjA3 LYS 74 HG3 0.00 -0.06 -0.19 -0.04 1.46 1.17 2jnjA3 LYS 74 HD2 0.03 0.05 -0.04 -0.04 1.69 1.69 2jnjA3 LYS 74 HD3 0.06 -0.01 -0.24 -0.04 1.68 1.44 2jnjA3 LYS 74 HE2 0.06 -0.04 -0.03 -0.04 2.99 2.94 2jnjA3 LYS 74 HE3 0.05 0.03 -0.03 -0.04 2.99 3.00