============================================================================= 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 92.882 -2.197 24.970 -99.200 -91.000 TYR 6 0.840 98.574 -0.052 29.974 -99.200 -91.000 PHE 8 1.000 93.848 1.502 33.959 -99.200 -91.000 TYR 47 0.840 93.296 1.172 22.608 -99.200 -91.000 TYR 52 0.840 97.536 -1.488 35.031 -99.200 -91.000 PHE 54 1.000 102.860 8.630 34.190 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k7rL1 ALA 2 HA 0.01 -0.10 0.25 -0.75 4.34 3.74 3k7rL1 ALA 2 HB3 0.00 -0.00 0.02 -0.04 1.41 1.39 3k7rL1 GLU 3 H 0.01 0.09 0.11 -0.55 8.60 8.27 3k7rL1 GLU 3 HA 0.01 0.09 0.69 -0.75 4.29 4.33 3k7rL1 GLU 3 HB2 0.01 -0.00 0.07 -0.04 2.09 2.12 3k7rL1 GLU 3 HB3 0.02 -0.02 0.10 -0.04 1.99 2.04 3k7rL1 GLU 3 HG2 0.01 -0.05 -0.10 -0.04 2.34 2.16 3k7rL1 GLU 3 HG3 0.01 0.12 -0.35 -0.04 2.34 2.08 3k7rL1 ILE 4 H 0.01 0.13 0.14 -0.55 8.25 7.98 3k7rL1 ILE 4 HA 0.01 0.16 0.55 -0.75 4.18 4.14 3k7rL1 ILE 4 HB 0.03 -0.04 0.13 -0.04 1.89 1.96 3k7rL1 ILE 4 HG12 0.01 0.03 -0.11 -0.04 1.49 1.38 3k7rL1 ILE 4 HG13 0.01 0.04 -0.01 -0.04 1.21 1.20 3k7rL1 ILE 4 HG23 0.07 -0.01 -0.22 -0.04 0.93 0.72 3k7rL1 ILE 4 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.82 3k7rL1 LYS 5 H -0.06 0.80 0.36 -0.55 8.42 8.96 3k7rL1 LYS 5 HA -0.08 0.08 0.75 -0.75 4.32 4.32 3k7rL1 LYS 5 HB2 -0.23 0.16 0.11 -0.04 1.87 1.86 3k7rL1 LYS 5 HB3 -0.42 -0.03 -0.02 -0.04 1.79 1.28 3k7rL1 LYS 5 HG2 0.03 -0.05 -0.01 -0.04 1.46 1.39 3k7rL1 LYS 5 HG3 -0.00 -0.02 -0.24 -0.04 1.46 1.16 3k7rL1 LYS 5 HD2 0.22 -0.10 -0.06 -0.04 1.69 1.71 3k7rL1 LYS 5 HD3 0.09 -0.07 -0.04 -0.04 1.68 1.62 3k7rL1 LYS 5 HE2 0.02 0.15 0.09 -0.04 2.99 3.21 3k7rL1 LYS 5 HE3 0.10 0.04 -0.19 -0.04 2.99 2.90 3k7rL1 HIS 6 H -0.13 0.15 0.19 -0.55 8.41 8.08 3k7rL1 HIS 6 HA -0.60 0.32 1.07 -0.75 4.63 4.66 3k7rL1 HIS 6 HB2 -0.32 0.01 0.03 -0.04 3.26 2.94 3k7rL1 HIS 6 HB3 -0.21 -0.04 0.16 -0.04 3.20 3.06 3k7rL1 HIS 6 HD2 -0.53 0.19 0.05 -0.04 6.97 6.64 3k7rL1 HIS 6 HE1 -0.03 -0.02 -0.08 -0.04 7.75 7.57 3k7rL1 TYR 7 H -0.13 0.79 0.37 -0.55 8.29 8.77 3k7rL1 TYR 7 HA -0.19 0.18 0.92 -0.75 4.56 4.72 3k7rL1 TYR 7 HB2 0.03 -0.04 0.02 -0.04 3.06 3.03 3k7rL1 TYR 7 HB3 -0.30 -0.01 0.03 -0.04 2.98 2.66 3k7rL1 TYR 7 HD2 0.13 0.04 -0.06 -0.04 7.15 7.22 3k7rL1 TYR 7 HE2 0.11 0.08 -0.16 -0.04 6.85 6.84 3k7rL1 GLN 8 H -0.20 0.22 0.15 -0.55 8.47 8.09 3k7rL1 GLN 8 HA 0.03 0.32 1.13 -0.75 4.36 5.08 3k7rL1 GLN 8 HB2 -0.16 -0.02 -0.08 -0.04 2.15 1.85 3k7rL1 GLN 8 HB3 -0.13 -0.03 0.10 -0.04 2.02 1.93 3k7rL1 GLN 8 HG2 0.02 0.03 -0.34 -0.04 2.40 2.07 3k7rL1 GLN 8 HG3 0.06 0.00 -0.14 -0.04 2.39 2.27 3k7rL1 GLN 8 HE21 -0.01 -0.00 -0.08 -0.04 6.97 6.84 3k7rL1 GLN 8 HE22 -0.02 -0.00 -0.12 -0.04 7.69 7.50 3k7rL1 PHE 9 H 0.29 0.85 0.33 -0.55 8.34 9.25 3k7rL1 PHE 9 HA 0.07 0.21 1.02 -0.75 4.62 5.16 3k7rL1 PHE 9 HB2 0.02 -0.04 -0.01 -0.04 3.15 3.08 3k7rL1 PHE 9 HB3 0.01 0.05 -0.08 -0.04 3.06 3.00 3k7rL1 PHE 9 HD2 -0.01 0.10 -0.07 -0.04 7.28 7.26 3k7rL1 PHE 9 HE2 -0.46 -0.01 -0.12 -0.04 7.38 6.75 3k7rL1 PHE 9 HZ -0.55 -0.00 -0.09 -0.04 7.32 6.63 3k7rL1 ASN 10 H 0.15 0.22 0.12 -0.55 8.53 8.48 3k7rL1 ASN 10 HA 0.08 0.35 0.87 -0.75 4.76 5.30 3k7rL1 ASN 10 HB2 0.05 -0.03 0.02 -0.04 2.88 2.88 3k7rL1 ASN 10 HB3 0.06 -0.06 0.09 -0.04 2.79 2.84 3k7rL1 ASN 10 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 3k7rL1 ASN 10 HD22 0.03 0.22 -0.09 -0.04 7.74 7.86 3k7rL1 VAL 11 H 0.07 0.52 0.12 -0.55 8.24 8.40 3k7rL1 VAL 11 HA 0.03 0.30 0.90 -0.75 4.13 4.61 3k7rL1 VAL 11 HB 0.03 -0.06 -0.12 -0.04 2.12 1.93 3k7rL1 VAL 11 HG13 -0.02 0.01 -0.30 -0.04 0.97 0.62 3k7rL1 VAL 11 HG23 0.04 -0.00 -0.36 -0.04 0.95 0.59 3k7rL1 VAL 12 H 0.01 0.77 0.21 -0.55 8.24 8.69 3k7rL1 VAL 12 HA 0.02 0.14 0.69 -0.75 4.13 4.22 3k7rL1 VAL 12 HB 0.01 -0.13 0.25 -0.04 2.12 2.21 3k7rL1 VAL 12 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.91 3k7rL1 VAL 12 HG23 0.01 0.05 -0.04 -0.04 0.95 0.93 3k7rL1 MET 13 H 0.01 0.48 0.15 -0.55 8.47 8.56 3k7rL1 MET 13 HA 0.00 0.05 0.78 -0.75 4.52 4.60 3k7rL1 MET 13 HB2 0.01 0.08 0.07 -0.04 2.15 2.27 3k7rL1 MET 13 HB3 0.01 -0.17 -0.08 -0.04 2.03 1.75 3k7rL1 MET 13 HG2 -0.00 0.05 -0.32 -0.04 2.63 2.32 3k7rL1 MET 13 HG3 0.01 0.05 -0.44 -0.04 2.56 2.14 3k7rL1 MET 13 HE3 0.03 0.08 -0.19 -0.04 2.10 1.98 3k7rL1 THR 14 H 0.00 -0.06 0.20 -0.55 8.28 7.87 3k7rL1 THR 14 HA 0.01 0.28 0.83 -0.75 4.39 4.75 3k7rL1 THR 14 HB 0.00 -0.07 0.08 -0.04 4.32 4.29 3k7rL1 THR 14 HG23 0.00 0.01 -0.04 -0.04 1.22 1.15 3k7rL1 CYS 15 H 0.00 -0.04 0.24 -0.55 8.50 8.16 3k7rL1 CYS 15 HA 0.00 0.34 0.90 -0.75 4.58 5.07 3k7rL1 CYS 15 HB2 0.00 -0.02 0.20 -0.04 2.97 3.11 3k7rL1 CYS 15 HB3 0.00 0.16 -0.06 -0.04 2.97 3.04 3k7rL1 SER 16 H 0.00 0.27 0.17 -0.55 8.46 8.36 3k7rL1 SER 16 HA 0.01 0.06 0.32 -0.75 4.49 4.12 3k7rL1 SER 16 HB2 0.00 0.06 0.13 -0.04 3.95 4.10 3k7rL1 SER 16 HB3 0.00 0.06 0.13 -0.04 3.93 4.08 3k7rL1 GLY 17 H 0.00 0.07 -0.25 -0.55 8.43 7.71 3k7rL1 GLY 17 HA2 -0.00 0.14 0.56 -0.51 4.01 4.20 3k7rL1 GLY 17 HA3 -0.00 0.11 0.26 -0.51 4.01 3.86 3k7rL1 CYS 18 H -0.00 0.15 -0.13 -0.55 8.50 7.97 3k7rL1 CYS 18 HA -0.01 0.17 0.45 -0.75 4.58 4.44 3k7rL1 CYS 18 HB2 0.00 0.16 0.26 -0.04 2.97 3.36 3k7rL1 CYS 18 HB3 -0.00 0.12 0.11 -0.04 2.97 3.16 3k7rL1 SER 19 H 0.00 0.27 -0.12 -0.55 8.46 8.06 3k7rL1 SER 19 HA 0.00 0.10 0.42 -0.75 4.49 4.26 3k7rL1 SER 19 HB2 0.01 0.02 -0.05 -0.04 3.95 3.89 3k7rL1 SER 19 HB3 0.01 0.01 -0.02 -0.04 3.93 3.89 3k7rL1 GLY 20 H 0.00 0.42 -0.17 -0.55 8.43 8.14 3k7rL1 GLY 20 HA2 0.00 0.02 0.43 -0.51 4.01 3.96 3k7rL1 GLY 20 HA3 0.00 0.11 0.31 -0.51 4.01 3.93 3k7rL1 ALA 21 H -0.01 0.46 -0.27 -0.55 8.40 8.04 3k7rL1 ALA 21 HA -0.01 0.04 0.45 -0.75 4.34 4.06 3k7rL1 ALA 21 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 3k7rL1 VAL 22 H -0.01 0.36 -0.18 -0.55 8.24 7.86 3k7rL1 VAL 22 HA -0.04 0.08 0.56 -0.75 4.13 3.98 3k7rL1 VAL 22 HB -0.01 0.05 0.11 -0.04 2.12 2.23 3k7rL1 VAL 22 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.73 3k7rL1 VAL 22 HG23 -0.03 0.06 -0.00 -0.04 0.95 0.93 3k7rL1 ASN 23 H 0.00 0.72 -0.05 -0.55 8.53 8.65 3k7rL1 ASN 23 HA 0.01 -0.03 0.37 -0.75 4.76 4.37 3k7rL1 ASN 23 HB2 0.01 0.00 0.10 -0.04 2.88 2.95 3k7rL1 ASN 23 HB3 0.01 0.10 0.15 -0.04 2.79 3.01 3k7rL1 ASN 23 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.95 3k7rL1 ASN 23 HD22 0.01 0.04 -0.09 -0.04 7.74 7.66 3k7rL1 LYS 24 H -0.00 0.51 -0.33 -0.55 8.42 8.04 3k7rL1 LYS 24 HA 0.00 -0.02 0.25 -0.75 4.32 3.79 3k7rL1 LYS 24 HB2 -0.00 0.13 0.16 -0.04 1.87 2.12 3k7rL1 LYS 24 HB3 -0.01 0.10 0.14 -0.04 1.79 1.99 3k7rL1 LYS 24 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.39 3k7rL1 LYS 24 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.40 3k7rL1 LYS 24 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 3k7rL1 LYS 24 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 3k7rL1 LYS 24 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3k7rL1 LYS 24 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 3k7rL1 VAL 25 H -0.02 0.47 -0.10 -0.55 8.24 8.05 3k7rL1 VAL 25 HA -0.01 0.06 0.40 -0.75 4.13 3.83 3k7rL1 VAL 25 HB -0.04 -0.04 0.03 -0.04 2.12 2.03 3k7rL1 VAL 25 HG13 -0.04 0.05 0.01 -0.04 0.97 0.95 3k7rL1 VAL 25 HG23 -0.06 0.06 -0.11 -0.04 0.95 0.80 3k7rL1 LEU 26 H -0.01 0.46 -0.23 -0.55 8.37 8.04 3k7rL1 LEU 26 HA 0.03 0.06 0.61 -0.75 4.35 4.29 3k7rL1 LEU 26 HB2 0.02 0.09 0.06 -0.04 1.64 1.77 3k7rL1 LEU 26 HB3 0.05 -0.07 -0.05 -0.04 1.64 1.53 3k7rL1 LEU 26 HG -0.03 0.06 -0.07 -0.04 1.64 1.57 3k7rL1 LEU 26 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.71 3k7rL1 LEU 26 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 3k7rL1 THR 27 H 0.01 0.62 -0.11 -0.55 8.28 8.25 3k7rL1 THR 27 HA 0.02 -0.00 0.32 -0.75 4.39 3.98 3k7rL1 THR 27 HB 0.01 0.11 0.10 -0.04 4.32 4.50 3k7rL1 THR 27 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.12 3k7rL1 LYS 28 H 0.02 0.35 -0.31 -0.55 8.42 7.92 3k7rL1 LYS 28 HA 0.02 0.03 0.48 -0.75 4.32 4.10 3k7rL1 LYS 28 HB2 0.02 0.17 0.07 -0.04 1.87 2.08 3k7rL1 LYS 28 HB3 0.03 -0.04 -0.02 -0.04 1.79 1.71 3k7rL1 LYS 28 HG2 0.01 -0.05 0.07 -0.04 1.46 1.45 3k7rL1 LYS 28 HG3 0.01 0.03 0.06 -0.04 1.46 1.51 3k7rL1 LYS 28 HD2 0.00 0.05 0.03 -0.04 1.69 1.72 3k7rL1 LYS 28 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 3k7rL1 LYS 28 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 3k7rL1 LYS 28 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.89 3k7rL1 LEU 29 H 0.04 0.47 -0.58 -0.55 8.37 7.75 3k7rL1 LEU 29 HA 0.06 0.16 0.73 -0.75 4.35 4.54 3k7rL1 LEU 29 HB2 0.08 0.10 0.06 -0.04 1.64 1.84 3k7rL1 LEU 29 HB3 0.10 -0.16 0.12 -0.04 1.64 1.66 3k7rL1 LEU 29 HG 0.07 0.17 -0.07 -0.04 1.64 1.77 3k7rL1 LEU 29 HD13 0.14 -0.04 -0.04 -0.04 0.93 0.96 3k7rL1 LEU 29 HD23 0.19 -0.01 -0.07 -0.04 0.89 0.97 3k7rL1 GLU 30 H 0.03 0.31 -0.18 -0.55 8.60 8.22 3k7rL1 GLU 30 HA 0.03 0.18 0.47 -0.75 4.29 4.21 3k7rL1 GLU 30 HB2 0.02 0.08 0.12 -0.04 2.09 2.27 3k7rL1 GLU 30 HB3 0.01 -0.05 0.11 -0.04 1.99 2.02 3k7rL1 GLU 30 HG2 0.02 0.23 0.03 -0.04 2.34 2.58 3k7rL1 GLU 30 HG3 0.03 -0.02 0.08 -0.04 2.34 2.38 3k7rL1 PRO 31 HA 0.01 0.15 0.32 -0.51 4.44 4.41 3k7rL1 PRO 31 HB2 0.00 0.01 0.05 -0.04 2.28 2.30 3k7rL1 PRO 31 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 3k7rL1 PRO 31 HG2 0.00 0.02 -0.06 -0.04 2.03 1.95 3k7rL1 PRO 31 HG3 0.00 0.00 0.05 -0.04 2.03 2.05 3k7rL1 PRO 31 HD2 0.01 0.08 0.23 -0.04 3.68 3.95 3k7rL1 PRO 31 HD3 0.01 0.10 0.24 -0.04 3.65 3.95 3k7rL1 ASP 32 H 0.01 0.29 -0.12 -0.55 8.40 8.03 3k7rL1 ASP 32 HA 0.01 0.03 0.53 -0.75 4.63 4.44 3k7rL1 ASP 32 HB2 0.01 0.27 0.16 -0.04 2.71 3.10 3k7rL1 ASP 32 HB3 -0.01 -0.15 0.05 -0.04 2.70 2.55 3k7rL1 VAL 33 H 0.04 0.46 -0.17 -0.55 8.24 8.02 3k7rL1 VAL 33 HA 0.08 0.10 0.86 -0.75 4.13 4.41 3k7rL1 VAL 33 HB 0.06 0.04 -0.12 -0.04 2.12 2.06 3k7rL1 VAL 33 HG13 0.08 -0.01 -0.24 -0.04 0.97 0.77 3k7rL1 VAL 33 HG23 0.11 -0.02 -0.05 -0.04 0.95 0.96 3k7rL1 SER 34 H 0.06 0.48 0.22 -0.55 8.46 8.68 3k7rL1 SER 34 HA 0.01 0.14 0.57 -0.75 4.49 4.46 3k7rL1 SER 34 HB2 -0.02 -0.07 0.05 -0.04 3.95 3.87 3k7rL1 SER 34 HB3 0.01 0.13 -0.01 -0.04 3.93 4.02 3k7rL1 LYS 35 H 0.08 0.29 0.16 -0.55 8.42 8.40 3k7rL1 LYS 35 HA -0.02 0.14 0.66 -0.75 4.32 4.34 3k7rL1 LYS 35 HB2 -0.22 0.10 -0.24 -0.04 1.87 1.47 3k7rL1 LYS 35 HB3 -0.32 -0.07 -0.00 -0.04 1.79 1.35 3k7rL1 LYS 35 HG2 -0.10 -0.02 -0.30 -0.04 1.46 1.00 3k7rL1 LYS 35 HG3 -0.15 0.04 0.02 -0.04 1.46 1.33 3k7rL1 LYS 35 HD2 -0.43 0.02 -0.07 -0.04 1.69 1.17 3k7rL1 LYS 35 HD3 -1.35 -0.03 -0.12 -0.04 1.68 0.15 3k7rL1 LYS 35 HE2 -0.15 -0.04 -0.15 -0.04 2.99 2.62 3k7rL1 LYS 35 HE3 -0.12 0.04 -0.11 -0.04 2.99 2.76 3k7rL1 ILE 36 H 0.03 0.23 0.11 -0.55 8.25 8.07 3k7rL1 ILE 36 HA 0.14 0.30 1.03 -0.75 4.18 4.90 3k7rL1 ILE 36 HB 0.04 -0.02 0.08 -0.04 1.89 1.95 3k7rL1 ILE 36 HG12 0.07 0.02 -0.13 -0.04 1.49 1.41 3k7rL1 ILE 36 HG13 0.07 -0.08 -0.51 -0.04 1.21 0.65 3k7rL1 ILE 36 HG23 0.06 -0.02 -0.21 -0.04 0.93 0.72 3k7rL1 ILE 36 HD13 0.04 0.04 -0.24 -0.04 0.88 0.67 3k7rL1 ASP 37 H 0.14 0.69 0.21 -0.55 8.40 8.90 3k7rL1 ASP 37 HA 0.06 0.14 0.91 -0.75 4.63 5.00 3k7rL1 ASP 37 HB2 0.09 0.05 -0.14 -0.04 2.71 2.67 3k7rL1 ASP 37 HB3 0.16 -0.03 0.08 -0.04 2.70 2.87 3k7rL1 ILE 38 H 0.05 0.23 0.08 -0.55 8.25 8.06 3k7rL1 ILE 38 HA 0.07 0.29 1.07 -0.75 4.18 4.85 3k7rL1 ILE 38 HB 0.04 -0.02 0.11 -0.04 1.89 1.98 3k7rL1 ILE 38 HG12 0.05 0.04 -0.08 -0.04 1.49 1.45 3k7rL1 ILE 38 HG13 0.06 -0.07 -0.30 -0.04 1.21 0.87 3k7rL1 ILE 38 HG23 0.03 -0.02 -0.20 -0.04 0.93 0.70 3k7rL1 ILE 38 HD13 0.03 0.04 -0.13 -0.04 0.88 0.78 3k7rL1 SER 39 H 0.06 0.82 0.28 -0.55 8.46 9.07 3k7rL1 SER 39 HA 0.03 0.17 0.95 -0.75 4.49 4.89 3k7rL1 SER 39 HB2 0.04 0.10 0.05 -0.04 3.95 4.10 3k7rL1 SER 39 HB3 0.05 0.06 0.19 -0.04 3.93 4.19 3k7rL1 LEU 40 H 0.02 0.23 -0.00 -0.55 8.37 8.07 3k7rL1 LEU 40 HA 0.02 0.11 0.46 -0.75 4.35 4.18 3k7rL1 LEU 40 HB2 0.02 0.00 0.06 -0.04 1.64 1.68 3k7rL1 LEU 40 HB3 0.01 0.00 0.01 -0.04 1.64 1.63 3k7rL1 LEU 40 HG 0.01 -0.08 -0.20 -0.04 1.64 1.33 3k7rL1 LEU 40 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.71 3k7rL1 LEU 40 HD23 0.01 -0.00 -0.42 -0.04 0.89 0.43 3k7rL1 GLU 41 H 0.02 0.05 -0.10 -0.55 8.60 8.02 3k7rL1 GLU 41 HA 0.01 0.14 0.32 -0.75 4.29 4.01 3k7rL1 GLU 41 HB2 0.02 -0.04 0.07 -0.04 2.09 2.09 3k7rL1 GLU 41 HB3 0.01 0.07 0.03 -0.04 1.99 2.07 3k7rL1 GLU 41 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 3k7rL1 GLU 41 HG3 0.01 0.04 0.01 -0.04 2.34 2.37 3k7rL1 LYS 42 H 0.03 -0.04 -0.25 -0.55 8.42 7.60 3k7rL1 LYS 42 HA 0.02 0.22 0.66 -0.75 4.32 4.47 3k7rL1 LYS 42 HB2 0.03 -0.05 0.04 -0.04 1.87 1.85 3k7rL1 LYS 42 HB3 0.03 0.05 0.09 -0.04 1.79 1.91 3k7rL1 LYS 42 HG2 0.02 0.06 -0.14 -0.04 1.46 1.36 3k7rL1 LYS 42 HG3 0.02 -0.10 -0.03 -0.04 1.46 1.32 3k7rL1 LYS 42 HD2 0.03 0.01 -0.02 -0.04 1.69 1.66 3k7rL1 LYS 42 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 3k7rL1 LYS 42 HE2 0.02 0.02 -0.03 -0.04 2.99 2.97 3k7rL1 LYS 42 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 3k7rL1 GLN 43 H 0.03 0.16 -0.55 -0.55 8.47 7.57 3k7rL1 GLN 43 HA 0.03 0.01 0.40 -0.75 4.36 4.05 3k7rL1 GLN 43 HB2 0.03 0.07 0.18 -0.04 2.15 2.38 3k7rL1 GLN 43 HB3 0.03 0.21 0.31 -0.04 2.02 2.53 3k7rL1 GLN 43 HG2 0.02 0.15 0.18 -0.04 2.40 2.71 3k7rL1 GLN 43 HG3 0.02 0.02 -0.26 -0.04 2.39 2.14 3k7rL1 GLN 43 HE21 0.01 -0.12 -0.03 -0.04 6.97 6.78 3k7rL1 GLN 43 HE22 0.01 0.54 0.11 -0.04 7.69 8.31 3k7rL1 LEU 44 H 0.05 0.24 0.03 -0.55 8.37 8.14 3k7rL1 LEU 44 HA 0.08 0.40 1.15 -0.75 4.35 5.23 3k7rL1 LEU 44 HB2 0.06 -0.15 0.02 -0.04 1.64 1.52 3k7rL1 LEU 44 HB3 0.07 0.01 -0.07 -0.04 1.64 1.60 3k7rL1 LEU 44 HG 0.04 0.19 -0.38 -0.04 1.64 1.45 3k7rL1 LEU 44 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.82 3k7rL1 LEU 44 HD23 0.04 0.02 -0.12 -0.04 0.89 0.79 3k7rL1 VAL 45 H 0.15 0.65 0.30 -0.55 8.24 8.79 3k7rL1 VAL 45 HA 0.11 0.16 0.96 -0.75 4.13 4.61 3k7rL1 VAL 45 HB 0.19 -0.03 0.09 -0.04 2.12 2.33 3k7rL1 VAL 45 HG13 0.10 -0.00 -0.22 -0.04 0.97 0.80 3k7rL1 VAL 45 HG23 0.05 -0.01 -0.29 -0.04 0.95 0.66 3k7rL1 ASP 46 H 0.14 0.84 0.30 -0.55 8.40 9.13 3k7rL1 ASP 46 HA 0.19 0.30 1.14 -0.75 4.63 5.51 3k7rL1 ASP 46 HB2 0.18 -0.03 0.20 -0.04 2.71 3.02 3k7rL1 ASP 46 HB3 0.13 0.02 -0.00 -0.04 2.70 2.81 3k7rL1 VAL 47 H 0.17 0.71 0.37 -0.55 8.24 8.94 3k7rL1 VAL 47 HA 0.19 0.26 1.09 -0.75 4.13 4.91 3k7rL1 VAL 47 HB 0.40 -0.07 0.04 -0.04 2.12 2.45 3k7rL1 VAL 47 HG13 0.19 0.01 -0.14 -0.04 0.97 0.99 3k7rL1 VAL 47 HG23 0.28 0.01 -0.27 -0.04 0.95 0.92 3k7rL1 TYR 48 H 0.27 0.60 0.33 -0.55 8.29 8.94 3k7rL1 TYR 48 HA -0.10 0.45 1.19 -0.75 4.56 5.35 3k7rL1 TYR 48 HB2 -0.06 -0.14 0.20 -0.04 3.06 3.03 3k7rL1 TYR 48 HB3 -0.08 0.04 -0.01 -0.04 2.98 2.89 3k7rL1 TYR 48 HD2 -0.12 0.09 -0.19 -0.04 7.15 6.89 3k7rL1 TYR 48 HE2 -0.25 -0.02 -0.15 -0.04 6.85 6.40 3k7rL1 THR 49 H -0.06 0.70 0.35 -0.55 8.28 8.71 3k7rL1 THR 49 HA 0.05 0.27 1.02 -0.75 4.39 4.98 3k7rL1 THR 49 HB 0.11 0.03 -0.21 -0.04 4.32 4.21 3k7rL1 THR 49 HG23 0.21 0.05 -0.20 -0.04 1.22 1.23 3k7rL1 THR 50 H 0.03 0.45 0.26 -0.55 8.28 8.47 3k7rL1 THR 50 HA 0.02 0.34 0.87 -0.75 4.39 4.86 3k7rL1 THR 50 HB 0.00 -0.04 0.08 -0.04 4.32 4.32 3k7rL1 THR 50 HG23 0.01 0.03 -0.16 -0.04 1.22 1.06 3k7rL1 LEU 51 H 0.08 -0.02 -0.19 -0.55 8.37 7.69 3k7rL1 LEU 51 HA -0.03 0.14 0.42 -0.75 4.35 4.12 3k7rL1 LEU 51 HB2 0.13 -0.03 -0.07 -0.04 1.64 1.63 3k7rL1 LEU 51 HB3 -0.12 0.01 -0.01 -0.04 1.64 1.49 3k7rL1 LEU 51 HG -0.04 -0.08 -0.07 -0.04 1.64 1.42 3k7rL1 LEU 51 HD13 0.04 0.02 -0.07 -0.04 0.93 0.87 3k7rL1 LEU 51 HD23 -0.40 0.02 -0.04 -0.04 0.89 0.43 3k7rL1 PRO 52 HA 0.22 0.16 0.36 -0.51 4.44 4.66 3k7rL1 PRO 52 HB2 0.13 -0.22 0.00 -0.04 2.28 2.15 3k7rL1 PRO 52 HB3 0.10 0.08 0.12 -0.04 2.02 2.28 3k7rL1 PRO 52 HG2 0.05 0.04 0.09 -0.04 2.03 2.17 3k7rL1 PRO 52 HG3 0.04 0.14 0.10 -0.04 2.03 2.28 3k7rL1 PRO 52 HD2 -0.04 0.03 0.16 -0.04 3.68 3.79 3k7rL1 PRO 52 HD3 -0.09 0.20 0.23 -0.04 3.65 3.96 3k7rL1 TYR 53 H 0.07 0.20 0.15 -0.55 8.29 8.15 3k7rL1 TYR 53 HA -0.85 0.12 0.36 -0.75 4.56 3.44 3k7rL1 TYR 53 HB2 -0.65 0.08 0.14 -0.04 3.06 2.59 3k7rL1 TYR 53 HB3 -0.20 -0.04 0.13 -0.04 2.98 2.83 3k7rL1 TYR 53 HD2 -0.55 -0.00 -0.09 -0.04 7.15 6.46 3k7rL1 TYR 53 HE2 -0.39 0.02 -0.05 -0.04 6.85 6.39 3k7rL1 ASP 54 H 0.12 0.11 -0.16 -0.55 8.40 7.92 3k7rL1 ASP 54 HA 0.01 0.08 0.25 -0.75 4.63 4.22 3k7rL1 ASP 54 HB2 0.11 -0.02 0.10 -0.04 2.71 2.85 3k7rL1 ASP 54 HB3 0.07 0.07 -0.01 -0.04 2.70 2.79 3k7rL1 PHE 55 H 0.19 0.09 -0.34 -0.55 8.34 7.73 3k7rL1 PHE 55 HA -0.03 0.06 0.39 -0.75 4.62 4.29 3k7rL1 PHE 55 HB2 0.01 -0.05 0.07 -0.04 3.15 3.14 3k7rL1 PHE 55 HB3 0.02 0.17 0.04 -0.04 3.06 3.26 3k7rL1 PHE 55 HD2 0.01 -0.00 -0.16 -0.04 7.28 7.09 3k7rL1 PHE 55 HE2 0.00 0.03 -0.05 -0.04 7.38 7.33 3k7rL1 PHE 55 HZ 0.00 0.04 -0.03 -0.04 7.32 7.29 3k7rL1 ILE 56 H 0.13 0.44 -0.19 -0.55 8.25 8.09 3k7rL1 ILE 56 HA 0.02 0.05 0.31 -0.75 4.18 3.80 3k7rL1 ILE 56 HB 0.07 0.08 0.04 -0.04 1.89 2.04 3k7rL1 ILE 56 HG12 0.28 0.21 -0.16 -0.04 1.49 1.78 3k7rL1 ILE 56 HG13 0.44 -0.01 -0.16 -0.04 1.21 1.44 3k7rL1 ILE 56 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 3k7rL1 ILE 56 HD13 0.26 -0.02 -0.13 -0.04 0.88 0.96 3k7rL1 LEU 57 H -0.25 0.58 -0.15 -0.55 8.37 8.00 3k7rL1 LEU 57 HA -0.56 0.00 0.30 -0.75 4.35 3.34 3k7rL1 LEU 57 HB2 -0.35 0.01 0.03 -0.04 1.64 1.28 3k7rL1 LEU 57 HB3 -0.15 0.09 0.11 -0.04 1.64 1.65 3k7rL1 LEU 57 HG -0.09 0.01 -0.23 -0.04 1.64 1.30 3k7rL1 LEU 57 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 3k7rL1 LEU 57 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.90 3k7rL1 GLU 58 H -0.19 0.52 -0.19 -0.55 8.60 8.19 3k7rL1 GLU 58 HA -0.14 0.00 0.43 -0.75 4.29 3.83 3k7rL1 GLU 58 HB2 -0.12 -0.05 0.08 -0.04 2.09 1.96 3k7rL1 GLU 58 HB3 -0.19 0.21 0.20 -0.04 1.99 2.16 3k7rL1 GLU 58 HG2 -0.29 -0.02 -0.02 -0.04 2.34 1.97 3k7rL1 GLU 58 HG3 -0.27 0.08 -0.44 -0.04 2.34 1.66 3k7rL1 LYS 59 H -0.31 0.53 -0.07 -0.55 8.42 8.01 3k7rL1 LYS 59 HA -0.19 0.01 0.50 -0.75 4.32 3.88 3k7rL1 LYS 59 HB2 -0.18 0.13 0.10 -0.04 1.87 1.88 3k7rL1 LYS 59 HB3 -0.12 -0.01 -0.09 -0.04 1.79 1.53 3k7rL1 LYS 59 HG2 -0.60 0.11 0.05 -0.04 1.46 0.99 3k7rL1 LYS 59 HG3 -0.14 -0.03 -0.05 -0.04 1.46 1.20 3k7rL1 LYS 59 HD2 -0.10 0.05 -0.00 -0.04 1.69 1.59 3k7rL1 LYS 59 HD3 -0.21 -0.04 0.02 -0.04 1.68 1.42 3k7rL1 LYS 59 HE2 -0.61 -0.03 -0.02 -0.04 2.99 2.28 3k7rL1 LYS 59 HE3 -0.10 0.01 -0.03 -0.04 2.99 2.82 3k7rL1 ILE 60 H -0.26 0.52 -0.24 -0.55 8.25 7.72 3k7rL1 ILE 60 HA -0.15 0.01 0.42 -0.75 4.18 3.71 3k7rL1 ILE 60 HB -0.42 0.12 0.09 -0.04 1.89 1.64 3k7rL1 ILE 60 HG12 -0.23 -0.06 -0.06 -0.04 1.49 1.10 3k7rL1 ILE 60 HG13 -0.32 0.08 -0.06 -0.04 1.21 0.88 3k7rL1 ILE 60 HG23 -0.18 -0.02 -0.27 -0.04 0.93 0.42 3k7rL1 ILE 60 HD13 -0.93 -0.03 -0.16 -0.04 0.88 -0.28 3k7rL1 LYS 61 H -0.17 0.61 -0.04 -0.55 8.42 8.26 3k7rL1 LYS 61 HA -0.08 0.09 0.45 -0.75 4.32 4.02 3k7rL1 LYS 61 HB2 -0.11 0.09 0.22 -0.04 1.87 2.03 3k7rL1 LYS 61 HB3 -0.07 -0.04 -0.00 -0.04 1.79 1.63 3k7rL1 LYS 61 HG2 -0.05 -0.03 0.05 -0.04 1.46 1.39 3k7rL1 LYS 61 HG3 -0.08 0.00 0.03 -0.04 1.46 1.36 3k7rL1 LYS 61 HD2 -0.07 -0.03 -0.15 -0.04 1.69 1.40 3k7rL1 LYS 61 HD3 -0.06 -0.01 -0.03 -0.04 1.68 1.55 3k7rL1 LYS 61 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 3k7rL1 LYS 61 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 3k7rL1 LYS 62 H -0.11 0.58 -0.20 -0.55 8.42 8.13 3k7rL1 LYS 62 HA -0.06 -0.01 0.44 -0.75 4.32 3.93 3k7rL1 LYS 62 HB2 -0.09 0.25 0.11 -0.04 1.87 2.10 3k7rL1 LYS 62 HB3 -0.06 -0.07 -0.00 -0.04 1.79 1.62 3k7rL1 LYS 62 HG2 -0.08 -0.06 0.04 -0.04 1.46 1.32 3k7rL1 LYS 62 HG3 -0.12 0.07 0.00 -0.04 1.46 1.37 3k7rL1 LYS 62 HD2 -0.06 -0.00 0.01 -0.04 1.69 1.59 3k7rL1 LYS 62 HD3 -0.06 -0.05 -0.00 -0.04 1.68 1.52 3k7rL1 LYS 62 HE2 -0.12 0.03 -0.01 -0.04 2.99 2.85 3k7rL1 LYS 62 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.86 3k7rL1 THR 63 H -0.07 0.45 -0.48 -0.55 8.28 7.63 3k7rL1 THR 63 HA -0.04 0.06 0.55 -0.75 4.39 4.20 3k7rL1 THR 63 HB -0.03 -0.12 0.05 -0.04 4.32 4.18 3k7rL1 THR 63 HG23 -0.05 0.01 -0.07 -0.04 1.22 1.06 3k7rL1 GLY 64 H -0.05 0.72 -0.26 -0.55 8.43 8.29 3k7rL1 GLY 64 HA2 -0.03 0.02 0.30 -0.51 4.01 3.80 3k7rL1 GLY 64 HA3 -0.03 0.07 0.62 -0.51 4.01 4.17 3k7rL1 LYS 65 H -0.04 0.06 -0.38 -0.55 8.42 7.52 3k7rL1 LYS 65 HA -0.02 0.05 0.63 -0.75 4.32 4.23 3k7rL1 LYS 65 HB2 -0.04 0.02 -0.11 -0.04 1.87 1.70 3k7rL1 LYS 65 HB3 -0.02 0.04 -0.11 -0.04 1.79 1.67 3k7rL1 LYS 65 HG2 -0.03 0.04 -0.10 -0.04 1.46 1.33 3k7rL1 LYS 65 HG3 -0.02 -0.03 -0.05 -0.04 1.46 1.32 3k7rL1 LYS 65 HD2 -0.01 -0.18 0.07 -0.04 1.69 1.54 3k7rL1 LYS 65 HD3 -0.01 0.09 0.08 -0.04 1.68 1.80 3k7rL1 LYS 65 HE2 -0.02 0.09 -0.25 -0.04 2.99 2.78 3k7rL1 LYS 65 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3k7rL1 GLU 66 H -0.01 0.13 0.19 -0.55 8.60 8.36 3k7rL1 GLU 66 HA -0.01 0.14 0.55 -0.75 4.29 4.22 3k7rL1 GLU 66 HB2 -0.00 0.05 0.10 -0.04 2.09 2.19 3k7rL1 GLU 66 HB3 0.00 -0.07 0.16 -0.04 1.99 2.04 3k7rL1 GLU 66 HG2 0.01 0.01 -0.41 -0.04 2.34 1.91 3k7rL1 GLU 66 HG3 0.00 0.04 -0.02 -0.04 2.34 2.31 3k7rL1 VAL 67 H 0.00 0.19 0.18 -0.55 8.24 8.06 3k7rL1 VAL 67 HA 0.04 0.27 1.09 -0.75 4.13 4.78 3k7rL1 VAL 67 HB 0.03 -0.04 0.13 -0.04 2.12 2.20 3k7rL1 VAL 67 HG13 0.16 0.03 -0.07 -0.04 0.97 1.05 3k7rL1 VAL 67 HG23 -0.06 0.01 -0.14 -0.04 0.95 0.72 3k7rL1 ARG 68 H 0.05 0.73 0.28 -0.55 8.46 8.98 3k7rL1 ARG 68 HA 0.03 0.09 0.56 -0.75 4.34 4.27 3k7rL1 ARG 68 HB2 0.03 0.06 0.03 -0.04 1.90 1.99 3k7rL1 ARG 68 HB3 0.02 -0.06 0.14 -0.04 1.80 1.86 3k7rL1 ARG 68 HG2 0.02 -0.03 -0.12 -0.04 1.67 1.50 3k7rL1 ARG 68 HG3 0.02 0.02 -0.12 -0.04 1.67 1.55 3k7rL1 ARG 68 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.18 3k7rL1 ARG 68 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.13 3k7rL1 SER 69 H 0.02 0.10 0.07 -0.55 8.46 8.11 3k7rL1 SER 69 HA 0.03 0.24 0.74 -0.75 4.49 4.75 3k7rL1 SER 69 HB2 0.01 -0.01 0.12 -0.04 3.95 4.03 3k7rL1 SER 69 HB3 0.00 0.02 0.09 -0.04 3.93 4.00