============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 5 0.900 91.885 34.444 50.061 -99.200 -91.000 TYR 6 0.840 91.799 30.078 57.131 -99.200 -91.000 PHE 8 1.000 90.520 24.949 53.472 -99.200 -91.000 TYR 47 0.840 88.406 36.185 50.764 -99.200 -91.000 TYR 52 0.840 94.153 24.984 57.086 -99.200 -91.000 PHE 54 1.000 84.429 25.240 63.218 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k7rJ1 ALA 2 HA 0.00 -0.04 0.21 -0.75 4.34 3.76 3k7rJ1 ALA 2 HB3 0.01 -0.03 0.04 -0.04 1.41 1.39 3k7rJ1 GLU 3 H 0.02 0.08 0.10 -0.55 8.60 8.25 3k7rJ1 GLU 3 HA 0.01 -0.03 0.30 -0.75 4.29 3.82 3k7rJ1 GLU 3 HB2 0.02 -0.04 0.13 -0.04 2.09 2.16 3k7rJ1 GLU 3 HB3 0.03 0.01 0.00 -0.04 1.99 1.99 3k7rJ1 GLU 3 HG2 0.02 0.12 -0.06 -0.04 2.34 2.38 3k7rJ1 GLU 3 HG3 0.02 -0.03 0.06 -0.04 2.34 2.34 3k7rJ1 ILE 4 H 0.01 0.08 0.20 -0.55 8.25 8.00 3k7rJ1 ILE 4 HA 0.01 0.28 1.00 -0.75 4.18 4.71 3k7rJ1 ILE 4 HB 0.02 -0.06 0.13 -0.04 1.89 1.94 3k7rJ1 ILE 4 HG12 0.02 0.03 -0.05 -0.04 1.49 1.44 3k7rJ1 ILE 4 HG13 0.01 0.09 -0.10 -0.04 1.21 1.17 3k7rJ1 ILE 4 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.75 3k7rJ1 ILE 4 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 3k7rJ1 LYS 5 H -0.06 0.81 0.39 -0.55 8.42 9.00 3k7rJ1 LYS 5 HA -0.06 0.19 1.05 -0.75 4.32 4.74 3k7rJ1 LYS 5 HB2 -0.37 0.13 0.04 -0.04 1.87 1.63 3k7rJ1 LYS 5 HB3 -0.43 -0.08 -0.04 -0.04 1.79 1.21 3k7rJ1 LYS 5 HG2 0.01 -0.00 -0.11 -0.04 1.46 1.31 3k7rJ1 LYS 5 HG3 -0.00 -0.02 -0.53 -0.04 1.46 0.87 3k7rJ1 LYS 5 HD2 0.30 -0.08 -0.08 -0.04 1.69 1.79 3k7rJ1 LYS 5 HD3 0.14 -0.05 -0.08 -0.04 1.68 1.65 3k7rJ1 LYS 5 HE2 0.07 -0.01 -0.12 -0.04 2.99 2.88 3k7rJ1 LYS 5 HE3 0.08 0.16 -0.19 -0.04 2.99 3.01 3k7rJ1 HIS 6 H -0.10 0.25 0.20 -0.55 8.41 8.22 3k7rJ1 HIS 6 HA -0.54 0.39 1.24 -0.75 4.63 4.97 3k7rJ1 HIS 6 HB2 -0.34 0.01 0.01 -0.04 3.26 2.90 3k7rJ1 HIS 6 HB3 -0.17 -0.02 0.22 -0.04 3.20 3.18 3k7rJ1 HIS 6 HD2 -0.47 0.33 -0.05 -0.04 6.97 6.73 3k7rJ1 HIS 6 HE1 0.01 -0.01 -0.07 -0.04 7.75 7.63 3k7rJ1 TYR 7 H -0.17 0.55 0.29 -0.55 8.29 8.41 3k7rJ1 TYR 7 HA -0.12 0.19 1.15 -0.75 4.56 5.01 3k7rJ1 TYR 7 HB2 0.25 -0.05 0.02 -0.04 3.06 3.24 3k7rJ1 TYR 7 HB3 -0.12 0.07 0.18 -0.04 2.98 3.07 3k7rJ1 TYR 7 HD2 0.17 0.01 -0.04 -0.04 7.15 7.24 3k7rJ1 TYR 7 HE2 0.13 0.07 -0.18 -0.04 6.85 6.83 3k7rJ1 GLN 8 H -0.17 0.50 0.30 -0.55 8.47 8.55 3k7rJ1 GLN 8 HA 0.13 0.29 1.03 -0.75 4.36 5.06 3k7rJ1 GLN 8 HB2 -0.05 0.02 -0.16 -0.04 2.15 1.92 3k7rJ1 GLN 8 HB3 -0.11 -0.06 -0.00 -0.04 2.02 1.81 3k7rJ1 GLN 8 HG2 0.01 0.04 -0.42 -0.04 2.40 2.00 3k7rJ1 GLN 8 HG3 0.08 0.00 -0.12 -0.04 2.39 2.31 3k7rJ1 GLN 8 HE21 -0.01 -0.00 -0.11 -0.04 6.97 6.81 3k7rJ1 GLN 8 HE22 -0.02 -0.01 -0.18 -0.04 7.69 7.44 3k7rJ1 PHE 9 H 0.33 0.68 0.36 -0.55 8.34 9.16 3k7rJ1 PHE 9 HA 0.07 0.14 1.00 -0.75 4.62 5.07 3k7rJ1 PHE 9 HB2 0.03 0.01 0.08 -0.04 3.15 3.23 3k7rJ1 PHE 9 HB3 0.02 0.05 0.02 -0.04 3.06 3.11 3k7rJ1 PHE 9 HD2 0.03 0.11 -0.05 -0.04 7.28 7.33 3k7rJ1 PHE 9 HE2 -0.22 0.01 -0.11 -0.04 7.38 7.03 3k7rJ1 PHE 9 HZ -0.51 0.02 -0.04 -0.04 7.32 6.75 3k7rJ1 ASN 10 H 0.15 0.65 0.25 -0.55 8.53 9.04 3k7rJ1 ASN 10 HA 0.08 0.33 0.94 -0.75 4.76 5.35 3k7rJ1 ASN 10 HB2 0.04 -0.04 0.01 -0.04 2.88 2.85 3k7rJ1 ASN 10 HB3 0.06 -0.23 0.30 -0.04 2.79 2.87 3k7rJ1 ASN 10 HD21 0.02 0.03 -0.02 -0.04 7.03 7.01 3k7rJ1 ASN 10 HD22 0.02 -0.06 -0.05 -0.04 7.74 7.61 3k7rJ1 VAL 11 H 0.06 0.56 0.13 -0.55 8.24 8.44 3k7rJ1 VAL 11 HA 0.04 0.21 1.09 -0.75 4.13 4.72 3k7rJ1 VAL 11 HB 0.03 -0.04 -0.13 -0.04 2.12 1.94 3k7rJ1 VAL 11 HG13 -0.01 0.02 -0.28 -0.04 0.97 0.66 3k7rJ1 VAL 11 HG23 0.06 -0.01 -0.31 -0.04 0.95 0.65 3k7rJ1 VAL 12 H 0.02 0.84 0.26 -0.55 8.24 8.80 3k7rJ1 VAL 12 HA 0.01 0.07 0.50 -0.75 4.13 3.96 3k7rJ1 VAL 12 HB 0.01 -0.02 0.28 -0.04 2.12 2.35 3k7rJ1 VAL 12 HG13 0.01 -0.01 0.01 -0.04 0.97 0.94 3k7rJ1 VAL 12 HG23 0.02 0.01 -0.05 -0.04 0.95 0.88 3k7rJ1 MET 13 H 0.01 0.47 0.32 -0.55 8.47 8.72 3k7rJ1 MET 13 HA 0.00 0.02 0.75 -0.75 4.52 4.54 3k7rJ1 MET 13 HB2 0.01 0.11 0.11 -0.04 2.15 2.34 3k7rJ1 MET 13 HB3 0.01 -0.11 -0.13 -0.04 2.03 1.76 3k7rJ1 MET 13 HG2 0.00 0.03 -0.33 -0.04 2.63 2.30 3k7rJ1 MET 13 HG3 0.01 0.01 -0.53 -0.04 2.56 2.01 3k7rJ1 MET 13 HE3 0.03 0.09 -0.20 -0.04 2.10 1.98 3k7rJ1 THR 14 H 0.00 0.03 0.17 -0.55 8.28 7.93 3k7rJ1 THR 14 HA 0.01 0.28 0.83 -0.75 4.39 4.75 3k7rJ1 THR 14 HB 0.00 -0.05 0.09 -0.04 4.32 4.32 3k7rJ1 THR 14 HG23 0.00 0.01 -0.04 -0.04 1.22 1.15 3k7rJ1 CYS 15 H 0.00 -0.01 0.21 -0.55 8.50 8.15 3k7rJ1 CYS 15 HA 0.00 0.35 0.84 -0.75 4.58 5.02 3k7rJ1 CYS 15 HB2 0.00 -0.01 0.22 -0.04 2.97 3.14 3k7rJ1 CYS 15 HB3 0.00 0.16 0.00 -0.04 2.97 3.09 3k7rJ1 SER 16 H 0.00 0.26 0.15 -0.55 8.46 8.33 3k7rJ1 SER 16 HA 0.00 0.07 0.48 -0.75 4.49 4.29 3k7rJ1 SER 16 HB2 0.00 0.06 0.11 -0.04 3.95 4.08 3k7rJ1 SER 16 HB3 0.00 0.06 0.11 -0.04 3.93 4.06 3k7rJ1 GLY 17 H 0.00 0.09 -0.18 -0.55 8.43 7.80 3k7rJ1 GLY 17 HA2 -0.00 0.16 0.62 -0.51 4.01 4.28 3k7rJ1 GLY 17 HA3 -0.00 0.11 0.27 -0.51 4.01 3.88 3k7rJ1 CYS 18 H -0.00 0.03 -0.16 -0.55 8.50 7.81 3k7rJ1 CYS 18 HA -0.01 0.15 0.36 -0.75 4.58 4.33 3k7rJ1 CYS 18 HB2 0.00 0.19 0.22 -0.04 2.97 3.34 3k7rJ1 CYS 18 HB3 -0.00 0.14 0.12 -0.04 2.97 3.19 3k7rJ1 SER 19 H 0.00 0.25 -0.22 -0.55 8.46 7.94 3k7rJ1 SER 19 HA 0.00 0.10 0.35 -0.75 4.49 4.19 3k7rJ1 SER 19 HB2 0.01 -0.01 -0.04 -0.04 3.95 3.87 3k7rJ1 SER 19 HB3 0.01 0.02 -0.04 -0.04 3.93 3.88 3k7rJ1 GLY 20 H -0.00 0.47 -0.16 -0.55 8.43 8.19 3k7rJ1 GLY 20 HA2 0.00 -0.00 0.40 -0.51 4.01 3.90 3k7rJ1 GLY 20 HA3 -0.00 0.09 0.34 -0.51 4.01 3.93 3k7rJ1 ALA 21 H -0.01 0.45 -0.38 -0.55 8.40 7.92 3k7rJ1 ALA 21 HA -0.01 0.04 0.43 -0.75 4.34 4.04 3k7rJ1 ALA 21 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 3k7rJ1 VAL 22 H -0.02 0.40 -0.09 -0.55 8.24 7.98 3k7rJ1 VAL 22 HA -0.04 0.08 0.51 -0.75 4.13 3.92 3k7rJ1 VAL 22 HB -0.01 0.07 0.10 -0.04 2.12 2.24 3k7rJ1 VAL 22 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 3k7rJ1 VAL 22 HG23 -0.03 0.05 -0.01 -0.04 0.95 0.91 3k7rJ1 ASN 23 H -0.01 0.56 -0.19 -0.55 8.53 8.35 3k7rJ1 ASN 23 HA 0.00 -0.02 0.34 -0.75 4.76 4.33 3k7rJ1 ASN 23 HB2 0.00 0.04 0.10 -0.04 2.88 2.98 3k7rJ1 ASN 23 HB3 0.00 0.13 0.14 -0.04 2.79 3.02 3k7rJ1 ASN 23 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 3k7rJ1 ASN 23 HD22 0.00 0.02 -0.03 -0.04 7.74 7.70 3k7rJ1 LYS 24 H -0.01 0.50 -0.28 -0.55 8.42 8.07 3k7rJ1 LYS 24 HA -0.00 -0.02 0.22 -0.75 4.32 3.77 3k7rJ1 LYS 24 HB2 -0.01 0.11 0.16 -0.04 1.87 2.10 3k7rJ1 LYS 24 HB3 -0.01 0.11 0.12 -0.04 1.79 1.97 3k7rJ1 LYS 24 HG2 -0.01 -0.01 0.00 -0.04 1.46 1.40 3k7rJ1 LYS 24 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.39 3k7rJ1 LYS 24 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.65 3k7rJ1 LYS 24 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 3k7rJ1 LYS 24 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 3k7rJ1 LYS 24 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 3k7rJ1 VAL 25 H -0.03 0.36 -0.21 -0.55 8.24 7.82 3k7rJ1 VAL 25 HA -0.02 0.08 0.49 -0.75 4.13 3.93 3k7rJ1 VAL 25 HB -0.06 -0.03 0.01 -0.04 2.12 2.00 3k7rJ1 VAL 25 HG13 -0.04 0.04 0.01 -0.04 0.97 0.94 3k7rJ1 VAL 25 HG23 -0.07 0.05 -0.06 -0.04 0.95 0.83 3k7rJ1 LEU 26 H -0.02 0.47 -0.17 -0.55 8.37 8.10 3k7rJ1 LEU 26 HA -0.00 0.03 0.51 -0.75 4.35 4.14 3k7rJ1 LEU 26 HB2 0.00 0.12 0.09 -0.04 1.64 1.81 3k7rJ1 LEU 26 HB3 0.02 -0.07 -0.03 -0.04 1.64 1.52 3k7rJ1 LEU 26 HG -0.06 0.05 -0.05 -0.04 1.64 1.54 3k7rJ1 LEU 26 HD13 -0.03 -0.02 -0.15 -0.04 0.93 0.70 3k7rJ1 LEU 26 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 3k7rJ1 THR 27 H 0.00 0.66 -0.10 -0.55 8.28 8.30 3k7rJ1 THR 27 HA 0.02 0.00 0.45 -0.75 4.39 4.10 3k7rJ1 THR 27 HB 0.00 0.11 0.09 -0.04 4.32 4.48 3k7rJ1 THR 27 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.09 3k7rJ1 LYS 28 H 0.01 0.38 -0.22 -0.55 8.42 8.02 3k7rJ1 LYS 28 HA 0.01 0.03 0.47 -0.75 4.32 4.08 3k7rJ1 LYS 28 HB2 0.01 0.18 0.11 -0.04 1.87 2.13 3k7rJ1 LYS 28 HB3 0.02 -0.05 0.00 -0.04 1.79 1.72 3k7rJ1 LYS 28 HG2 0.01 -0.06 0.06 -0.04 1.46 1.43 3k7rJ1 LYS 28 HG3 0.00 0.10 0.09 -0.04 1.46 1.62 3k7rJ1 LYS 28 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.65 3k7rJ1 LYS 28 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 3k7rJ1 LYS 28 HE2 -0.00 -0.04 -0.00 -0.04 2.99 2.91 3k7rJ1 LYS 28 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 3k7rJ1 LEU 29 H 0.03 0.29 -0.47 -0.55 8.37 7.67 3k7rJ1 LEU 29 HA 0.07 0.10 0.68 -0.75 4.35 4.44 3k7rJ1 LEU 29 HB2 0.07 0.13 0.07 -0.04 1.64 1.87 3k7rJ1 LEU 29 HB3 0.11 -0.16 0.07 -0.04 1.64 1.62 3k7rJ1 LEU 29 HG 0.05 0.26 0.07 -0.04 1.64 1.97 3k7rJ1 LEU 29 HD13 0.12 -0.04 -0.05 -0.04 0.93 0.92 3k7rJ1 LEU 29 HD23 0.16 -0.01 -0.09 -0.04 0.89 0.90 3k7rJ1 GLU 30 H 0.03 0.41 -0.24 -0.55 8.60 8.26 3k7rJ1 GLU 30 HA 0.03 0.10 0.45 -0.75 4.29 4.11 3k7rJ1 GLU 30 HB2 0.02 0.13 0.16 -0.04 2.09 2.36 3k7rJ1 GLU 30 HB3 0.01 -0.07 0.07 -0.04 1.99 1.96 3k7rJ1 GLU 30 HG2 0.02 0.27 0.02 -0.04 2.34 2.61 3k7rJ1 GLU 30 HG3 0.02 -0.02 0.11 -0.04 2.34 2.42 3k7rJ1 PRO 31 HA 0.01 0.15 0.36 -0.51 4.44 4.46 3k7rJ1 PRO 31 HB2 0.01 0.00 0.02 -0.04 2.28 2.26 3k7rJ1 PRO 31 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 3k7rJ1 PRO 31 HG2 0.00 -0.00 0.05 -0.04 2.03 2.04 3k7rJ1 PRO 31 HG3 0.00 0.01 0.05 -0.04 2.03 2.06 3k7rJ1 PRO 31 HD2 0.01 0.03 0.19 -0.04 3.68 3.87 3k7rJ1 PRO 31 HD3 0.01 0.18 0.48 -0.04 3.65 4.28 3k7rJ1 ASP 32 H 0.02 0.39 0.14 -0.55 8.40 8.40 3k7rJ1 ASP 32 HA 0.02 0.07 0.46 -0.75 4.63 4.42 3k7rJ1 ASP 32 HB2 0.02 0.11 0.10 -0.04 2.71 2.90 3k7rJ1 ASP 32 HB3 0.01 -0.14 0.10 -0.04 2.70 2.62 3k7rJ1 VAL 33 H 0.05 0.31 -0.39 -0.55 8.24 7.66 3k7rJ1 VAL 33 HA 0.07 0.14 0.91 -0.75 4.13 4.50 3k7rJ1 VAL 33 HB 0.06 0.04 -0.08 -0.04 2.12 2.11 3k7rJ1 VAL 33 HG13 0.07 -0.01 -0.22 -0.04 0.97 0.78 3k7rJ1 VAL 33 HG23 0.10 -0.02 -0.06 -0.04 0.95 0.93 3k7rJ1 SER 34 H 0.06 0.46 0.17 -0.55 8.46 8.61 3k7rJ1 SER 34 HA 0.01 0.18 0.73 -0.75 4.49 4.65 3k7rJ1 SER 34 HB2 -0.02 -0.05 0.05 -0.04 3.95 3.88 3k7rJ1 SER 34 HB3 0.01 0.08 0.01 -0.04 3.93 3.99 3k7rJ1 LYS 35 H 0.09 0.32 0.13 -0.55 8.42 8.41 3k7rJ1 LYS 35 HA 0.01 0.15 0.79 -0.75 4.32 4.52 3k7rJ1 LYS 35 HB2 -0.17 0.06 -0.30 -0.04 1.87 1.41 3k7rJ1 LYS 35 HB3 -0.07 -0.09 -0.02 -0.04 1.79 1.57 3k7rJ1 LYS 35 HG2 -0.00 0.00 -0.24 -0.04 1.46 1.18 3k7rJ1 LYS 35 HG3 -0.09 0.05 0.01 -0.04 1.46 1.39 3k7rJ1 LYS 35 HD2 -0.54 0.01 -0.09 -0.04 1.69 1.02 3k7rJ1 LYS 35 HD3 -0.53 -0.04 -0.14 -0.04 1.68 0.93 3k7rJ1 LYS 35 HE2 -0.13 0.03 -0.04 -0.04 2.99 2.81 3k7rJ1 LYS 35 HE3 -0.21 -0.01 -0.06 -0.04 2.99 2.67 3k7rJ1 ILE 36 H 0.04 0.27 0.13 -0.55 8.25 8.15 3k7rJ1 ILE 36 HA 0.11 0.31 0.94 -0.75 4.18 4.79 3k7rJ1 ILE 36 HB 0.04 -0.01 0.08 -0.04 1.89 1.96 3k7rJ1 ILE 36 HG12 0.06 0.02 -0.13 -0.04 1.49 1.40 3k7rJ1 ILE 36 HG13 0.06 -0.10 -0.62 -0.04 1.21 0.51 3k7rJ1 ILE 36 HG23 0.04 -0.02 -0.17 -0.04 0.93 0.75 3k7rJ1 ILE 36 HD13 0.03 0.06 -0.30 -0.04 0.88 0.63 3k7rJ1 ASP 37 H 0.11 0.65 0.19 -0.55 8.40 8.80 3k7rJ1 ASP 37 HA 0.05 0.17 0.79 -0.75 4.63 4.88 3k7rJ1 ASP 37 HB2 0.11 -0.09 0.12 -0.04 2.71 2.81 3k7rJ1 ASP 37 HB3 0.07 0.02 -0.00 -0.04 2.70 2.74 3k7rJ1 ILE 38 H 0.04 0.21 0.07 -0.55 8.25 8.02 3k7rJ1 ILE 38 HA 0.05 0.28 1.02 -0.75 4.18 4.78 3k7rJ1 ILE 38 HB 0.03 -0.02 0.07 -0.04 1.89 1.93 3k7rJ1 ILE 38 HG12 0.03 0.04 -0.09 -0.04 1.49 1.43 3k7rJ1 ILE 38 HG13 0.04 -0.07 -0.37 -0.04 1.21 0.77 3k7rJ1 ILE 38 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 3k7rJ1 ILE 38 HD13 0.02 0.04 -0.11 -0.04 0.88 0.78 3k7rJ1 SER 39 H 0.04 0.85 0.22 -0.55 8.46 9.03 3k7rJ1 SER 39 HA 0.03 0.17 0.92 -0.75 4.49 4.86 3k7rJ1 SER 39 HB2 0.04 0.12 -0.04 -0.04 3.95 4.03 3k7rJ1 SER 39 HB3 0.04 0.04 0.11 -0.04 3.93 4.08 3k7rJ1 LEU 40 H 0.02 0.21 0.02 -0.55 8.37 8.08 3k7rJ1 LEU 40 HA 0.02 0.12 0.38 -0.75 4.35 4.11 3k7rJ1 LEU 40 HB2 0.01 -0.03 0.01 -0.04 1.64 1.60 3k7rJ1 LEU 40 HB3 0.01 -0.02 0.05 -0.04 1.64 1.64 3k7rJ1 LEU 40 HG 0.01 0.11 -0.29 -0.04 1.64 1.42 3k7rJ1 LEU 40 HD13 0.01 0.02 -0.33 -0.04 0.93 0.59 3k7rJ1 LEU 40 HD23 0.01 -0.02 -0.23 -0.04 0.89 0.61 3k7rJ1 GLU 41 H 0.02 0.02 -0.19 -0.55 8.60 7.91 3k7rJ1 GLU 41 HA 0.01 0.12 0.29 -0.75 4.29 3.95 3k7rJ1 GLU 41 HB2 0.02 -0.07 0.09 -0.04 2.09 2.09 3k7rJ1 GLU 41 HB3 0.01 0.08 0.02 -0.04 1.99 2.06 3k7rJ1 GLU 41 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 3k7rJ1 GLU 41 HG3 0.01 0.04 0.02 -0.04 2.34 2.38 3k7rJ1 LYS 42 H 0.02 -0.01 -0.20 -0.55 8.42 7.68 3k7rJ1 LYS 42 HA 0.02 0.15 0.45 -0.75 4.32 4.18 3k7rJ1 LYS 42 HB2 0.03 -0.07 0.04 -0.04 1.87 1.83 3k7rJ1 LYS 42 HB3 0.03 0.04 0.06 -0.04 1.79 1.88 3k7rJ1 LYS 42 HG2 0.02 0.06 -0.05 -0.04 1.46 1.45 3k7rJ1 LYS 42 HG3 0.02 -0.14 -0.03 -0.04 1.46 1.27 3k7rJ1 LYS 42 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.63 3k7rJ1 LYS 42 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 3k7rJ1 LYS 42 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 3k7rJ1 LYS 42 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 3k7rJ1 GLN 43 H 0.02 0.27 -0.54 -0.55 8.47 7.69 3k7rJ1 GLN 43 HA 0.03 0.01 0.37 -0.75 4.36 4.02 3k7rJ1 GLN 43 HB2 0.03 0.10 0.16 -0.04 2.15 2.39 3k7rJ1 GLN 43 HB3 0.03 0.14 0.33 -0.04 2.02 2.48 3k7rJ1 GLN 43 HG2 0.02 0.11 0.21 -0.04 2.40 2.70 3k7rJ1 GLN 43 HG3 0.02 0.07 -0.13 -0.04 2.39 2.31 3k7rJ1 GLN 43 HE21 0.01 -0.14 -0.04 -0.04 6.97 6.76 3k7rJ1 GLN 43 HE22 0.01 0.85 0.20 -0.04 7.69 8.71 3k7rJ1 LEU 44 H 0.04 0.11 -0.09 -0.55 8.37 7.88 3k7rJ1 LEU 44 HA 0.07 0.34 1.04 -0.75 4.35 5.05 3k7rJ1 LEU 44 HB2 0.05 -0.12 0.01 -0.04 1.64 1.54 3k7rJ1 LEU 44 HB3 0.07 0.00 -0.04 -0.04 1.64 1.64 3k7rJ1 LEU 44 HG 0.04 0.03 -0.26 -0.04 1.64 1.41 3k7rJ1 LEU 44 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.84 3k7rJ1 LEU 44 HD23 0.04 0.06 -0.10 -0.04 0.89 0.85 3k7rJ1 VAL 45 H 0.13 0.56 0.21 -0.55 8.24 8.59 3k7rJ1 VAL 45 HA 0.09 0.22 0.83 -0.75 4.13 4.52 3k7rJ1 VAL 45 HB 0.18 -0.07 0.11 -0.04 2.12 2.31 3k7rJ1 VAL 45 HG13 0.08 0.00 -0.23 -0.04 0.97 0.78 3k7rJ1 VAL 45 HG23 0.05 -0.01 -0.27 -0.04 0.95 0.68 3k7rJ1 ASP 46 H 0.12 0.64 0.24 -0.55 8.40 8.86 3k7rJ1 ASP 46 HA 0.19 0.24 1.18 -0.75 4.63 5.48 3k7rJ1 ASP 46 HB2 0.15 -0.07 0.13 -0.04 2.71 2.87 3k7rJ1 ASP 46 HB3 0.10 0.05 -0.06 -0.04 2.70 2.75 3k7rJ1 VAL 47 H 0.18 0.82 0.34 -0.55 8.24 9.03 3k7rJ1 VAL 47 HA 0.13 0.27 1.06 -0.75 4.13 4.84 3k7rJ1 VAL 47 HB 0.36 -0.08 0.02 -0.04 2.12 2.38 3k7rJ1 VAL 47 HG13 0.15 0.00 -0.16 -0.04 0.97 0.92 3k7rJ1 VAL 47 HG23 0.15 0.00 -0.33 -0.04 0.95 0.73 3k7rJ1 TYR 48 H 0.22 0.66 0.35 -0.55 8.29 8.97 3k7rJ1 TYR 48 HA -0.07 0.45 1.21 -0.75 4.56 5.40 3k7rJ1 TYR 48 HB2 -0.06 -0.12 0.23 -0.04 3.06 3.07 3k7rJ1 TYR 48 HB3 -0.07 0.03 0.04 -0.04 2.98 2.94 3k7rJ1 TYR 48 HD2 -0.11 0.05 -0.15 -0.04 7.15 6.90 3k7rJ1 TYR 48 HE2 -0.24 -0.02 -0.13 -0.04 6.85 6.43 3k7rJ1 THR 49 H -0.07 0.69 0.43 -0.55 8.28 8.79 3k7rJ1 THR 49 HA 0.05 0.23 1.04 -0.75 4.39 4.95 3k7rJ1 THR 49 HB 0.10 -0.00 -0.22 -0.04 4.32 4.16 3k7rJ1 THR 49 HG23 0.10 0.04 -0.19 -0.04 1.22 1.13 3k7rJ1 THR 50 H 0.03 0.50 0.36 -0.55 8.28 8.62 3k7rJ1 THR 50 HA 0.02 0.36 1.01 -0.75 4.39 5.02 3k7rJ1 THR 50 HB 0.01 0.02 0.10 -0.04 4.32 4.40 3k7rJ1 THR 50 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 3k7rJ1 LEU 51 H 0.08 -0.01 0.00 -0.55 8.37 7.90 3k7rJ1 LEU 51 HA -0.02 0.14 0.47 -0.75 4.35 4.19 3k7rJ1 LEU 51 HB2 0.16 -0.04 -0.06 -0.04 1.64 1.66 3k7rJ1 LEU 51 HB3 -0.05 0.01 0.03 -0.04 1.64 1.59 3k7rJ1 LEU 51 HG 0.02 -0.04 -0.05 -0.04 1.64 1.53 3k7rJ1 LEU 51 HD13 0.05 0.01 -0.06 -0.04 0.93 0.89 3k7rJ1 LEU 51 HD23 -0.17 0.02 -0.06 -0.04 0.89 0.65 3k7rJ1 PRO 52 HA 0.23 0.15 0.37 -0.51 4.44 4.68 3k7rJ1 PRO 52 HB2 0.13 -0.22 0.01 -0.04 2.28 2.16 3k7rJ1 PRO 52 HB3 0.10 0.07 0.07 -0.04 2.02 2.22 3k7rJ1 PRO 52 HG2 0.00 0.06 0.07 -0.04 2.03 2.12 3k7rJ1 PRO 52 HG3 0.03 0.15 0.06 -0.04 2.03 2.24 3k7rJ1 PRO 52 HD2 -0.08 0.03 0.17 -0.04 3.68 3.76 3k7rJ1 PRO 52 HD3 -0.10 0.21 0.23 -0.04 3.65 3.94 3k7rJ1 TYR 53 H 0.10 0.22 0.12 -0.55 8.29 8.18 3k7rJ1 TYR 53 HA -0.70 0.08 0.35 -0.75 4.56 3.54 3k7rJ1 TYR 53 HB2 -1.00 0.07 0.08 -0.04 3.06 2.17 3k7rJ1 TYR 53 HB3 -0.25 -0.01 0.10 -0.04 2.98 2.79 3k7rJ1 TYR 53 HD2 -0.46 0.00 -0.13 -0.04 7.15 6.52 3k7rJ1 TYR 53 HE2 -0.43 -0.01 -0.15 -0.04 6.85 6.21 3k7rJ1 ASP 54 H 0.10 0.11 -0.23 -0.55 8.40 7.83 3k7rJ1 ASP 54 HA -0.13 0.09 0.23 -0.75 4.63 4.07 3k7rJ1 ASP 54 HB2 0.09 0.00 0.00 -0.04 2.71 2.76 3k7rJ1 ASP 54 HB3 0.04 0.05 -0.01 -0.04 2.70 2.73 3k7rJ1 PHE 55 H 0.17 0.20 -0.32 -0.55 8.34 7.83 3k7rJ1 PHE 55 HA -0.04 0.07 0.42 -0.75 4.62 4.32 3k7rJ1 PHE 55 HB2 0.01 -0.04 0.07 -0.04 3.15 3.15 3k7rJ1 PHE 55 HB3 0.02 0.13 0.08 -0.04 3.06 3.25 3k7rJ1 PHE 55 HD2 0.00 -0.01 -0.14 -0.04 7.28 7.10 3k7rJ1 PHE 55 HE2 -0.00 0.02 -0.04 -0.04 7.38 7.32 3k7rJ1 PHE 55 HZ -0.00 0.04 -0.03 -0.04 7.32 7.29 3k7rJ1 ILE 56 H 0.10 0.43 -0.20 -0.55 8.25 8.03 3k7rJ1 ILE 56 HA -0.05 0.06 0.34 -0.75 4.18 3.77 3k7rJ1 ILE 56 HB 0.05 0.05 0.03 -0.04 1.89 1.98 3k7rJ1 ILE 56 HG12 0.29 0.15 -0.22 -0.04 1.49 1.66 3k7rJ1 ILE 56 HG13 0.45 0.00 -0.21 -0.04 1.21 1.41 3k7rJ1 ILE 56 HG23 -0.14 -0.01 -0.17 -0.04 0.93 0.57 3k7rJ1 ILE 56 HD13 0.23 -0.01 -0.14 -0.04 0.88 0.91 3k7rJ1 LEU 57 H -0.30 0.50 -0.09 -0.55 8.37 7.94 3k7rJ1 LEU 57 HA -0.41 -0.03 0.42 -0.75 4.35 3.57 3k7rJ1 LEU 57 HB2 -0.37 0.05 0.07 -0.04 1.64 1.35 3k7rJ1 LEU 57 HB3 -0.19 0.21 0.08 -0.04 1.64 1.70 3k7rJ1 LEU 57 HG -0.07 0.02 -0.16 -0.04 1.64 1.38 3k7rJ1 LEU 57 HD13 -0.05 -0.03 0.04 -0.04 0.93 0.86 3k7rJ1 LEU 57 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 3k7rJ1 GLU 58 H -0.21 0.44 -0.30 -0.55 8.60 7.99 3k7rJ1 GLU 58 HA -0.14 -0.00 0.32 -0.75 4.29 3.72 3k7rJ1 GLU 58 HB2 -0.13 -0.04 0.07 -0.04 2.09 1.96 3k7rJ1 GLU 58 HB3 -0.26 0.09 0.17 -0.04 1.99 1.94 3k7rJ1 GLU 58 HG2 -0.31 0.03 -0.14 -0.04 2.34 1.88 3k7rJ1 GLU 58 HG3 -0.17 -0.05 -0.27 -0.04 2.34 1.81 3k7rJ1 LYS 59 H -0.34 0.46 -0.13 -0.55 8.42 7.85 3k7rJ1 LYS 59 HA -0.21 0.01 0.24 -0.75 4.32 3.61 3k7rJ1 LYS 59 HB2 -0.23 0.10 0.09 -0.04 1.87 1.80 3k7rJ1 LYS 59 HB3 -0.16 -0.02 -0.03 -0.04 1.79 1.54 3k7rJ1 LYS 59 HG2 -0.67 0.02 0.07 -0.04 1.46 0.84 3k7rJ1 LYS 59 HG3 -0.40 -0.02 -0.02 -0.04 1.46 0.98 3k7rJ1 LYS 59 HD2 -0.14 0.04 -0.02 -0.04 1.69 1.53 3k7rJ1 LYS 59 HD3 -0.19 -0.02 0.00 -0.04 1.68 1.44 3k7rJ1 LYS 59 HE2 -0.72 -0.01 -0.02 -0.04 2.99 2.20 3k7rJ1 LYS 59 HE3 -0.14 0.00 -0.03 -0.04 2.99 2.79 3k7rJ1 ILE 60 H -0.25 0.40 -0.42 -0.55 8.25 7.42 3k7rJ1 ILE 60 HA -0.16 0.02 0.23 -0.75 4.18 3.51 3k7rJ1 ILE 60 HB -0.33 0.09 0.08 -0.04 1.89 1.69 3k7rJ1 ILE 60 HG12 -0.25 -0.03 -0.08 -0.04 1.49 1.08 3k7rJ1 ILE 60 HG13 -0.43 0.17 -0.13 -0.04 1.21 0.78 3k7rJ1 ILE 60 HG23 -0.15 -0.02 -0.24 -0.04 0.93 0.48 3k7rJ1 ILE 60 HD13 -0.80 -0.03 -0.15 -0.04 0.88 -0.13 3k7rJ1 LYS 61 H -0.15 0.51 -0.01 -0.55 8.42 8.22 3k7rJ1 LYS 61 HA -0.07 0.15 0.41 -0.75 4.32 4.06 3k7rJ1 LYS 61 HB2 -0.09 0.12 0.17 -0.04 1.87 2.02 3k7rJ1 LYS 61 HB3 -0.06 -0.06 0.04 -0.04 1.79 1.68 3k7rJ1 LYS 61 HG2 -0.04 -0.07 0.11 -0.04 1.46 1.41 3k7rJ1 LYS 61 HG3 -0.08 0.08 0.09 -0.04 1.46 1.51 3k7rJ1 LYS 61 HD2 -0.05 0.01 -0.02 -0.04 1.69 1.59 3k7rJ1 LYS 61 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 3k7rJ1 LYS 61 HE2 0.00 -0.02 0.04 -0.04 2.99 2.97 3k7rJ1 LYS 61 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.88 3k7rJ1 LYS 62 H -0.11 0.55 -0.31 -0.55 8.42 8.00 3k7rJ1 LYS 62 HA -0.06 0.03 0.40 -0.75 4.32 3.93 3k7rJ1 LYS 62 HB2 -0.06 -0.08 0.09 -0.04 1.87 1.78 3k7rJ1 LYS 62 HB3 -0.10 0.11 0.06 -0.04 1.79 1.82 3k7rJ1 LYS 62 HG2 -0.09 0.19 -0.03 -0.04 1.46 1.49 3k7rJ1 LYS 62 HG3 -0.06 -0.03 -0.14 -0.04 1.46 1.19 3k7rJ1 LYS 62 HD2 -0.06 -0.05 -0.01 -0.04 1.69 1.53 3k7rJ1 LYS 62 HD3 -0.10 -0.02 -0.04 -0.04 1.68 1.48 3k7rJ1 LYS 62 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 3k7rJ1 LYS 62 HE3 -0.05 0.03 -0.04 -0.04 2.99 2.88 3k7rJ1 THR 63 H -0.07 0.49 -0.41 -0.55 8.28 7.74 3k7rJ1 THR 63 HA -0.04 0.06 0.57 -0.75 4.39 4.23 3k7rJ1 THR 63 HB -0.03 -0.11 -0.01 -0.04 4.32 4.13 3k7rJ1 THR 63 HG23 -0.05 0.02 -0.05 -0.04 1.22 1.10 3k7rJ1 GLY 64 H -0.04 0.62 -0.06 -0.55 8.43 8.40 3k7rJ1 GLY 64 HA2 -0.03 0.03 0.29 -0.51 4.01 3.79 3k7rJ1 GLY 64 HA3 -0.02 0.09 0.70 -0.51 4.01 4.27 3k7rJ1 LYS 65 H -0.03 0.11 0.00 -0.55 8.42 7.95 3k7rJ1 LYS 65 HA -0.01 0.14 0.86 -0.75 4.32 4.55 3k7rJ1 LYS 65 HB2 -0.03 0.01 -0.03 -0.04 1.87 1.78 3k7rJ1 LYS 65 HB3 -0.01 0.06 -0.10 -0.04 1.79 1.70 3k7rJ1 LYS 65 HG2 -0.02 -0.00 -0.12 -0.04 1.46 1.27 3k7rJ1 LYS 65 HG3 -0.02 -0.04 -0.03 -0.04 1.46 1.34 3k7rJ1 LYS 65 HD2 -0.01 -0.01 0.12 -0.04 1.69 1.75 3k7rJ1 LYS 65 HD3 -0.01 0.13 0.05 -0.04 1.68 1.81 3k7rJ1 LYS 65 HE2 -0.01 0.14 -0.23 -0.04 2.99 2.84 3k7rJ1 LYS 65 HE3 -0.01 -0.10 -0.03 -0.04 2.99 2.81 3k7rJ1 GLU 66 H -0.01 0.16 0.19 -0.55 8.60 8.40 3k7rJ1 GLU 66 HA -0.01 0.11 0.48 -0.75 4.29 4.13 3k7rJ1 GLU 66 HB2 -0.00 0.04 0.08 -0.04 2.09 2.18 3k7rJ1 GLU 66 HB3 0.00 -0.07 0.16 -0.04 1.99 2.04 3k7rJ1 GLU 66 HG2 0.01 0.00 -0.34 -0.04 2.34 1.98 3k7rJ1 GLU 66 HG3 0.00 0.04 -0.01 -0.04 2.34 2.33 3k7rJ1 VAL 67 H 0.01 0.20 0.20 -0.55 8.24 8.10 3k7rJ1 VAL 67 HA 0.05 0.21 1.03 -0.75 4.13 4.65 3k7rJ1 VAL 67 HB 0.05 -0.01 0.11 -0.04 2.12 2.23 3k7rJ1 VAL 67 HG13 0.20 -0.05 -0.07 -0.04 0.97 1.02 3k7rJ1 VAL 67 HG23 -0.03 0.02 -0.06 -0.04 0.95 0.83 3k7rJ1 ARG 68 H 0.06 0.69 0.35 -0.55 8.46 9.00 3k7rJ1 ARG 68 HA 0.03 0.10 0.41 -0.75 4.34 4.13 3k7rJ1 ARG 68 HB2 0.04 0.03 0.12 -0.04 1.90 2.04 3k7rJ1 ARG 68 HB3 0.02 -0.02 -0.02 -0.04 1.80 1.74 3k7rJ1 ARG 68 HG2 0.02 -0.01 -0.04 -0.04 1.67 1.60 3k7rJ1 ARG 68 HG3 0.02 -0.01 -0.08 -0.04 1.67 1.56 3k7rJ1 ARG 68 HD2 0.02 0.01 -0.04 -0.04 3.22 3.16 3k7rJ1 ARG 68 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 3k7rJ1 SER 69 H 0.09 0.31 0.20 -0.55 8.46 8.51 3k7rJ1 SER 69 HA 0.04 0.16 0.72 -0.75 4.49 4.66 3k7rJ1 SER 69 HB2 0.01 0.12 -0.10 -0.04 3.95 3.94 3k7rJ1 SER 69 HB3 0.03 -0.06 -0.16 -0.04 3.93 3.69 3k7rJ1 GLY 70 H -0.02 0.26 0.17 -0.55 8.43 8.30 3k7rJ1 GLY 70 HA2 -0.18 0.24 0.84 -0.51 4.01 4.40 3k7rJ1 GLY 70 HA3 0.01 0.01 0.22 -0.51 4.01 3.74 3k7rJ1 LYS 71 H -0.30 0.46 0.35 -0.55 8.42 8.37 3k7rJ1 LYS 71 HA -0.26 0.12 0.81 -0.75 4.32 4.24 3k7rJ1 LYS 71 HB2 -0.12 0.03 -0.10 -0.04 1.87 1.64 3k7rJ1 LYS 71 HB3 -0.13 0.05 0.00 -0.04 1.79 1.67 3k7rJ1 LYS 71 HG2 -0.13 0.06 -0.36 -0.04 1.46 0.98 3k7rJ1 LYS 71 HG3 -0.11 0.03 -0.00 -0.04 1.46 1.33 3k7rJ1 LYS 71 HD2 -0.12 -0.02 -0.13 -0.04 1.69 1.38 3k7rJ1 LYS 71 HD3 -0.13 -0.01 -0.21 -0.04 1.68 1.29 3k7rJ1 LYS 71 HE2 -0.06 -0.02 -0.08 -0.04 2.99 2.79 3k7rJ1 LYS 71 HE3 -0.07 0.02 -0.05 -0.04 2.99 2.85 3k7rJ1 GLN 72 H -0.16 0.19 0.22 -0.55 8.47 8.17 3k7rJ1 GLN 72 HA 0.07 0.19 1.03 -0.75 4.36 4.90 3k7rJ1 GLN 72 HB2 -0.03 -0.07 0.07 -0.04 2.15 2.09 3k7rJ1 GLN 72 HB3 -0.03 0.00 0.11 -0.04 2.02 2.05 3k7rJ1 GLN 72 HG2 0.04 0.19 0.02 -0.04 2.40 2.60 3k7rJ1 GLN 72 HG3 0.39 -0.05 0.01 -0.04 2.39 2.70 3k7rJ1 GLN 72 HE21 0.12 0.01 -0.01 -0.04 6.97 7.04 3k7rJ1 GLN 72 HE22 0.18 -0.07 -0.00 -0.04 7.69 7.76 3k7rJ1 LEU 73 H -0.14 0.78 0.28 -0.55 8.37 8.75 3k7rJ1 LEU 73 HA -0.13 0.16 0.50 -0.75 4.35 4.12 3k7rJ1 LEU 73 HB2 -0.49 -0.02 -0.13 -0.04 1.64 0.96 3k7rJ1 LEU 73 HB3 -0.64 0.02 0.07 -0.04 1.64 1.05 3k7rJ1 LEU 73 HG -0.65 -0.01 -0.09 -0.04 1.64 0.85 3k7rJ1 LEU 73 HD13 -0.05 -0.00 -0.01 -0.04 0.93 0.83 3k7rJ1 LEU 73 HD23 -0.15 -0.00 -0.10 -0.04 0.89 0.61