============================================================================= 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 4 0.900 88.521 38.201 27.756 -99.200 -91.000 TYR 5 0.840 85.260 37.133 20.382 -99.200 -91.000 PHE 7 1.000 80.400 34.263 23.625 -99.200 -91.000 TYR 46 0.840 91.143 35.150 27.283 -99.200 -91.000 TYR 51 0.840 80.118 38.151 19.667 -99.200 -91.000 PHE 53 1.000 82.924 29.065 13.561 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k7rI1 GLU 3 HA 0.01 -0.10 0.22 -0.75 4.29 3.67 3k7rI1 GLU 3 HB2 0.02 -0.03 0.05 -0.04 2.09 2.08 3k7rI1 GLU 3 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.94 3k7rI1 GLU 3 HG2 0.02 -0.02 -0.07 -0.04 2.34 2.22 3k7rI1 GLU 3 HG3 0.02 0.06 -0.09 -0.04 2.34 2.29 3k7rI1 ILE 4 H 0.01 0.05 0.09 -0.55 8.25 7.86 3k7rI1 ILE 4 HA 0.00 0.32 0.74 -0.75 4.18 4.48 3k7rI1 ILE 4 HB 0.02 -0.07 0.10 -0.04 1.89 1.90 3k7rI1 ILE 4 HG12 0.02 0.06 -0.19 -0.04 1.49 1.34 3k7rI1 ILE 4 HG13 0.01 -0.04 -0.08 -0.04 1.21 1.06 3k7rI1 ILE 4 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.80 3k7rI1 ILE 4 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.77 3k7rI1 LYS 5 H -0.08 0.98 0.52 -0.55 8.42 9.29 3k7rI1 LYS 5 HA -0.04 0.16 0.93 -0.75 4.32 4.62 3k7rI1 LYS 5 HB2 -0.52 -0.02 0.00 -0.04 1.87 1.29 3k7rI1 LYS 5 HB3 -0.12 -0.06 0.06 -0.04 1.79 1.63 3k7rI1 LYS 5 HG2 -0.00 0.11 -0.16 -0.04 1.46 1.37 3k7rI1 LYS 5 HG3 0.08 -0.00 -0.05 -0.04 1.46 1.44 3k7rI1 LYS 5 HD2 0.07 -0.03 -0.03 -0.04 1.69 1.66 3k7rI1 LYS 5 HD3 0.03 0.03 -0.16 -0.04 1.68 1.54 3k7rI1 LYS 5 HE2 0.08 0.09 -0.06 -0.04 2.99 3.06 3k7rI1 LYS 5 HE3 0.13 -0.08 -0.04 -0.04 2.99 2.96 3k7rI1 HIS 6 H -0.03 0.23 0.17 -0.55 8.41 8.24 3k7rI1 HIS 6 HA -0.48 0.32 1.15 -0.75 4.63 4.86 3k7rI1 HIS 6 HB2 -0.05 0.04 0.02 -0.04 3.26 3.24 3k7rI1 HIS 6 HB3 -0.09 -0.09 0.23 -0.04 3.20 3.20 3k7rI1 HIS 6 HD2 -0.69 0.25 -0.03 -0.04 6.97 6.45 3k7rI1 HIS 6 HE1 0.03 -0.01 -0.08 -0.04 7.75 7.64 3k7rI1 TYR 7 H -0.21 0.74 0.34 -0.55 8.29 8.60 3k7rI1 TYR 7 HA -0.22 0.24 1.27 -0.75 4.56 5.10 3k7rI1 TYR 7 HB2 -0.00 -0.03 0.06 -0.04 3.06 3.05 3k7rI1 TYR 7 HB3 -0.43 0.02 0.07 -0.04 2.98 2.60 3k7rI1 TYR 7 HD2 0.10 0.03 -0.10 -0.04 7.15 7.14 3k7rI1 TYR 7 HE2 0.12 0.07 -0.22 -0.04 6.85 6.79 3k7rI1 GLN 8 H -0.33 0.66 0.37 -0.55 8.47 8.63 3k7rI1 GLN 8 HA -0.10 0.35 1.06 -0.75 4.36 4.92 3k7rI1 GLN 8 HB2 -0.25 -0.01 -0.16 -0.04 2.15 1.68 3k7rI1 GLN 8 HB3 -0.19 -0.06 0.00 -0.04 2.02 1.73 3k7rI1 GLN 8 HG2 -0.04 0.02 -0.35 -0.04 2.40 1.99 3k7rI1 GLN 8 HG3 -0.01 -0.00 -0.15 -0.04 2.39 2.19 3k7rI1 GLN 8 HE21 -0.03 0.00 -0.12 -0.04 6.97 6.78 3k7rI1 GLN 8 HE22 -0.05 -0.02 -0.19 -0.04 7.69 7.39 3k7rI1 PHE 9 H 0.13 0.66 0.35 -0.55 8.34 8.93 3k7rI1 PHE 9 HA 0.01 0.19 1.11 -0.75 4.62 5.18 3k7rI1 PHE 9 HB2 -0.01 -0.04 0.05 -0.04 3.15 3.11 3k7rI1 PHE 9 HB3 -0.02 0.08 -0.03 -0.04 3.06 3.04 3k7rI1 PHE 9 HD2 -0.03 0.11 -0.08 -0.04 7.28 7.24 3k7rI1 PHE 9 HE2 -0.28 -0.02 -0.15 -0.04 7.38 6.89 3k7rI1 PHE 9 HZ -0.55 -0.02 -0.14 -0.04 7.32 6.57 3k7rI1 ASN 10 H 0.11 0.60 0.31 -0.55 8.53 9.01 3k7rI1 ASN 10 HA 0.06 0.32 1.05 -0.75 4.76 5.44 3k7rI1 ASN 10 HB2 0.03 0.01 0.06 -0.04 2.88 2.94 3k7rI1 ASN 10 HB3 0.04 -0.12 0.23 -0.04 2.79 2.89 3k7rI1 ASN 10 HD21 0.02 -0.07 -0.03 -0.04 7.03 6.91 3k7rI1 ASN 10 HD22 0.03 0.48 0.26 -0.04 7.74 8.48 3k7rI1 VAL 11 H 0.05 0.67 0.19 -0.55 8.24 8.59 3k7rI1 VAL 11 HA 0.02 0.24 1.02 -0.75 4.13 4.67 3k7rI1 VAL 11 HB 0.02 -0.06 -0.14 -0.04 2.12 1.90 3k7rI1 VAL 11 HG13 -0.03 0.02 -0.33 -0.04 0.97 0.60 3k7rI1 VAL 11 HG23 0.04 0.00 -0.36 -0.04 0.95 0.59 3k7rI1 VAL 12 H 0.01 0.56 0.19 -0.55 8.24 8.44 3k7rI1 VAL 12 HA 0.01 0.09 0.61 -0.75 4.13 4.08 3k7rI1 VAL 12 HB -0.00 -0.14 0.26 -0.04 2.12 2.20 3k7rI1 VAL 12 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.86 3k7rI1 VAL 12 HG23 0.01 0.04 0.02 -0.04 0.95 0.97 3k7rI1 MET 13 H 0.01 0.40 0.26 -0.55 8.47 8.59 3k7rI1 MET 13 HA -0.00 0.04 0.79 -0.75 4.52 4.59 3k7rI1 MET 13 HB2 0.01 0.10 0.10 -0.04 2.15 2.32 3k7rI1 MET 13 HB3 0.00 -0.14 -0.09 -0.04 2.03 1.76 3k7rI1 MET 13 HG2 -0.01 0.02 -0.34 -0.04 2.63 2.26 3k7rI1 MET 13 HG3 0.00 0.04 -0.62 -0.04 2.56 1.94 3k7rI1 MET 13 HE3 0.02 0.03 -0.19 -0.04 2.10 1.93 3k7rI1 THR 14 H -0.00 0.02 0.18 -0.55 8.28 7.93 3k7rI1 THR 14 HA 0.00 0.25 0.68 -0.75 4.39 4.57 3k7rI1 THR 14 HB -0.00 -0.06 0.05 -0.04 4.32 4.27 3k7rI1 THR 14 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 3k7rI1 CYS 15 H -0.00 -0.02 0.22 -0.55 8.50 8.15 3k7rI1 CYS 15 HA 0.00 0.30 0.65 -0.75 4.58 4.78 3k7rI1 CYS 15 HB2 0.00 -0.01 0.21 -0.04 2.97 3.14 3k7rI1 CYS 15 HB3 -0.00 0.18 -0.03 -0.04 2.97 3.08 3k7rI1 SER 16 H 0.00 0.26 0.16 -0.55 8.46 8.34 3k7rI1 SER 16 HA 0.00 0.06 0.39 -0.75 4.49 4.18 3k7rI1 SER 16 HB2 0.00 0.06 0.10 -0.04 3.95 4.07 3k7rI1 SER 16 HB3 0.00 0.05 0.12 -0.04 3.93 4.06 3k7rI1 GLY 17 H -0.00 0.07 -0.16 -0.55 8.43 7.80 3k7rI1 GLY 17 HA2 -0.00 0.14 0.61 -0.51 4.01 4.25 3k7rI1 GLY 17 HA3 -0.00 0.09 0.26 -0.51 4.01 3.85 3k7rI1 CYS 18 H -0.00 0.04 -0.14 -0.55 8.50 7.85 3k7rI1 CYS 18 HA -0.01 0.15 0.43 -0.75 4.58 4.39 3k7rI1 CYS 18 HB2 -0.00 0.16 0.25 -0.04 2.97 3.34 3k7rI1 CYS 18 HB3 -0.01 0.14 0.10 -0.04 2.97 3.17 3k7rI1 SER 19 H -0.00 0.33 -0.06 -0.55 8.46 8.18 3k7rI1 SER 19 HA -0.00 0.10 0.47 -0.75 4.49 4.31 3k7rI1 SER 19 HB2 0.01 0.01 -0.06 -0.04 3.95 3.87 3k7rI1 SER 19 HB3 0.01 0.01 -0.02 -0.04 3.93 3.89 3k7rI1 GLY 20 H -0.00 0.51 -0.23 -0.55 8.43 8.16 3k7rI1 GLY 20 HA2 0.00 -0.01 0.48 -0.51 4.01 3.97 3k7rI1 GLY 20 HA3 -0.00 0.09 0.35 -0.51 4.01 3.94 3k7rI1 ALA 21 H -0.01 0.66 -0.07 -0.55 8.40 8.44 3k7rI1 ALA 21 HA -0.02 0.01 0.51 -0.75 4.34 4.09 3k7rI1 ALA 21 HB3 -0.02 0.03 0.12 -0.04 1.41 1.49 3k7rI1 VAL 22 H -0.02 0.45 -0.13 -0.55 8.24 7.99 3k7rI1 VAL 22 HA -0.05 0.09 0.57 -0.75 4.13 3.98 3k7rI1 VAL 22 HB -0.01 0.05 0.08 -0.04 2.12 2.19 3k7rI1 VAL 22 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 3k7rI1 VAL 22 HG23 -0.04 0.05 -0.02 -0.04 0.95 0.91 3k7rI1 ASN 23 H -0.01 0.64 -0.11 -0.55 8.53 8.51 3k7rI1 ASN 23 HA 0.01 -0.02 0.38 -0.75 4.76 4.37 3k7rI1 ASN 23 HB2 0.01 -0.03 0.09 -0.04 2.88 2.91 3k7rI1 ASN 23 HB3 0.00 0.11 0.18 -0.04 2.79 3.04 3k7rI1 ASN 23 HD21 0.01 -0.02 -0.07 -0.04 7.03 6.91 3k7rI1 ASN 23 HD22 0.00 0.05 -0.09 -0.04 7.74 7.66 3k7rI1 LYS 24 H -0.01 0.50 -0.26 -0.55 8.42 8.10 3k7rI1 LYS 24 HA -0.00 -0.01 0.34 -0.75 4.32 3.90 3k7rI1 LYS 24 HB2 -0.01 0.18 0.17 -0.04 1.87 2.18 3k7rI1 LYS 24 HB3 -0.01 0.05 0.05 -0.04 1.79 1.83 3k7rI1 LYS 24 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.42 3k7rI1 LYS 24 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.41 3k7rI1 LYS 24 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.59 3k7rI1 LYS 24 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 3k7rI1 LYS 24 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 3k7rI1 LYS 24 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 3k7rI1 VAL 25 H -0.03 0.47 -0.06 -0.55 8.24 8.08 3k7rI1 VAL 25 HA -0.02 0.03 0.48 -0.75 4.13 3.86 3k7rI1 VAL 25 HB -0.06 -0.04 0.08 -0.04 2.12 2.06 3k7rI1 VAL 25 HG13 -0.05 0.07 0.07 -0.04 0.97 1.02 3k7rI1 VAL 25 HG23 -0.08 0.08 -0.10 -0.04 0.95 0.81 3k7rI1 LEU 26 H -0.02 0.35 -0.39 -0.55 8.37 7.78 3k7rI1 LEU 26 HA 0.00 0.07 0.46 -0.75 4.35 4.13 3k7rI1 LEU 26 HB2 0.01 0.08 0.06 -0.04 1.64 1.76 3k7rI1 LEU 26 HB3 0.03 -0.07 -0.00 -0.04 1.64 1.56 3k7rI1 LEU 26 HG -0.04 0.13 -0.05 -0.04 1.64 1.63 3k7rI1 LEU 26 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.75 3k7rI1 LEU 26 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.69 3k7rI1 THR 27 H 0.01 0.48 -0.10 -0.55 8.28 8.12 3k7rI1 THR 27 HA 0.02 0.08 0.64 -0.75 4.39 4.37 3k7rI1 THR 27 HB 0.01 -0.05 0.09 -0.04 4.32 4.33 3k7rI1 THR 27 HG23 0.01 0.07 0.02 -0.04 1.22 1.28 3k7rI1 LYS 28 H 0.01 0.44 -0.16 -0.55 8.42 8.15 3k7rI1 LYS 28 HA 0.02 0.00 0.42 -0.75 4.32 4.00 3k7rI1 LYS 28 HB2 0.01 0.18 0.12 -0.04 1.87 2.14 3k7rI1 LYS 28 HB3 0.02 -0.05 0.06 -0.04 1.79 1.78 3k7rI1 LYS 28 HG2 0.01 -0.05 0.07 -0.04 1.46 1.45 3k7rI1 LYS 28 HG3 0.00 0.11 0.08 -0.04 1.46 1.62 3k7rI1 LYS 28 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 3k7rI1 LYS 28 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 3k7rI1 LYS 28 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 3k7rI1 LYS 28 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.87 3k7rI1 LEU 29 H 0.03 0.22 -0.90 -0.55 8.37 7.17 3k7rI1 LEU 29 HA 0.07 0.16 0.72 -0.75 4.35 4.54 3k7rI1 LEU 29 HB2 0.07 0.16 0.06 -0.04 1.64 1.89 3k7rI1 LEU 29 HB3 0.12 -0.17 0.15 -0.04 1.64 1.69 3k7rI1 LEU 29 HG 0.05 0.15 -0.10 -0.04 1.64 1.69 3k7rI1 LEU 29 HD13 0.05 -0.03 -0.05 -0.04 0.93 0.86 3k7rI1 LEU 29 HD23 0.22 -0.01 -0.07 -0.04 0.89 0.98 3k7rI1 GLU 30 H 0.03 0.58 -0.17 -0.55 8.60 8.50 3k7rI1 GLU 30 HA 0.03 0.15 0.74 -0.75 4.29 4.45 3k7rI1 GLU 30 HB2 0.02 0.25 0.23 -0.04 2.09 2.55 3k7rI1 GLU 30 HB3 0.02 -0.05 -0.01 -0.04 1.99 1.91 3k7rI1 GLU 30 HG2 0.02 -0.04 0.12 -0.04 2.34 2.40 3k7rI1 GLU 30 HG3 0.03 0.14 0.13 -0.04 2.34 2.59 3k7rI1 PRO 31 HA 0.02 0.16 0.37 -0.51 4.44 4.49 3k7rI1 PRO 31 HB2 0.01 0.01 0.04 -0.04 2.28 2.30 3k7rI1 PRO 31 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 3k7rI1 PRO 31 HG2 0.01 0.01 -0.09 -0.04 2.03 1.92 3k7rI1 PRO 31 HG3 0.01 0.00 0.03 -0.04 2.03 2.03 3k7rI1 PRO 31 HD2 0.02 0.08 0.29 -0.04 3.68 4.02 3k7rI1 PRO 31 HD3 0.01 0.10 0.11 -0.04 3.65 3.84 3k7rI1 ASP 32 H 0.03 0.32 -0.02 -0.55 8.40 8.18 3k7rI1 ASP 32 HA 0.03 0.05 0.41 -0.75 4.63 4.36 3k7rI1 ASP 32 HB2 0.05 0.12 0.12 -0.04 2.71 2.95 3k7rI1 ASP 32 HB3 0.03 -0.12 0.07 -0.04 2.70 2.65 3k7rI1 VAL 33 H 0.06 0.56 0.07 -0.55 8.24 8.38 3k7rI1 VAL 33 HA 0.07 0.11 0.93 -0.75 4.13 4.48 3k7rI1 VAL 33 HB 0.06 0.09 -0.05 -0.04 2.12 2.17 3k7rI1 VAL 33 HG13 0.08 -0.01 -0.15 -0.04 0.97 0.85 3k7rI1 VAL 33 HG23 0.10 -0.02 -0.00 -0.04 0.95 0.98 3k7rI1 SER 34 H 0.06 0.41 0.13 -0.55 8.46 8.52 3k7rI1 SER 34 HA 0.02 0.21 0.95 -0.75 4.49 4.92 3k7rI1 SER 34 HB2 -0.01 -0.06 0.13 -0.04 3.95 3.97 3k7rI1 SER 34 HB3 0.02 0.15 -0.07 -0.04 3.93 3.99 3k7rI1 LYS 35 H 0.10 0.28 0.07 -0.55 8.42 8.32 3k7rI1 LYS 35 HA 0.03 0.06 0.20 -0.75 4.32 3.85 3k7rI1 LYS 35 HB2 -0.14 0.20 0.08 -0.04 1.87 1.97 3k7rI1 LYS 35 HB3 -0.04 -0.10 0.00 -0.04 1.79 1.61 3k7rI1 LYS 35 HG2 0.03 0.01 -0.23 -0.04 1.46 1.23 3k7rI1 LYS 35 HG3 -0.06 0.03 0.07 -0.04 1.46 1.46 3k7rI1 LYS 35 HD2 -0.36 0.02 -0.03 -0.04 1.69 1.29 3k7rI1 LYS 35 HD3 -0.61 -0.05 -0.11 -0.04 1.68 0.87 3k7rI1 LYS 35 HE2 -0.05 0.03 -0.07 -0.04 2.99 2.87 3k7rI1 LYS 35 HE3 -0.11 0.01 -0.02 -0.04 2.99 2.82 3k7rI1 ILE 36 H 0.06 0.24 0.10 -0.55 8.25 8.11 3k7rI1 ILE 36 HA 0.12 0.26 0.99 -0.75 4.18 4.80 3k7rI1 ILE 36 HB 0.05 -0.02 0.10 -0.04 1.89 1.97 3k7rI1 ILE 36 HG12 0.07 0.04 -0.12 -0.04 1.49 1.43 3k7rI1 ILE 36 HG13 0.07 -0.12 -0.47 -0.04 1.21 0.64 3k7rI1 ILE 36 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.82 3k7rI1 ILE 36 HD13 0.03 0.06 -0.26 -0.04 0.88 0.67 3k7rI1 ASP 37 H 0.12 0.78 0.23 -0.55 8.40 8.99 3k7rI1 ASP 37 HA 0.07 0.14 0.89 -0.75 4.63 4.98 3k7rI1 ASP 37 HB2 0.20 0.01 -0.13 -0.04 2.71 2.75 3k7rI1 ASP 37 HB3 0.13 -0.10 0.16 -0.04 2.70 2.85 3k7rI1 ILE 38 H 0.05 0.22 0.07 -0.55 8.25 8.04 3k7rI1 ILE 38 HA 0.06 0.26 1.01 -0.75 4.18 4.75 3k7rI1 ILE 38 HB 0.03 -0.00 0.07 -0.04 1.89 1.95 3k7rI1 ILE 38 HG12 0.05 0.05 -0.09 -0.04 1.49 1.46 3k7rI1 ILE 38 HG13 0.05 -0.08 -0.28 -0.04 1.21 0.87 3k7rI1 ILE 38 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.73 3k7rI1 ILE 38 HD13 0.02 0.02 -0.16 -0.04 0.88 0.72 3k7rI1 SER 39 H 0.04 0.90 0.31 -0.55 8.46 9.16 3k7rI1 SER 39 HA 0.03 0.15 0.98 -0.75 4.49 4.89 3k7rI1 SER 39 HB2 0.04 0.10 -0.08 -0.04 3.95 3.97 3k7rI1 SER 39 HB3 0.04 0.02 0.17 -0.04 3.93 4.12 3k7rI1 LEU 40 H 0.02 0.22 0.04 -0.55 8.37 8.09 3k7rI1 LEU 40 HA 0.02 0.13 0.51 -0.75 4.35 4.25 3k7rI1 LEU 40 HB2 0.01 -0.01 0.03 -0.04 1.64 1.63 3k7rI1 LEU 40 HB3 0.01 -0.03 0.11 -0.04 1.64 1.69 3k7rI1 LEU 40 HG 0.01 0.11 -0.30 -0.04 1.64 1.42 3k7rI1 LEU 40 HD13 0.01 0.00 -0.28 -0.04 0.93 0.62 3k7rI1 LEU 40 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.67 3k7rI1 GLU 41 H 0.02 0.05 -0.03 -0.55 8.60 8.09 3k7rI1 GLU 41 HA 0.01 0.11 0.35 -0.75 4.29 4.01 3k7rI1 GLU 41 HB2 0.02 -0.06 0.07 -0.04 2.09 2.07 3k7rI1 GLU 41 HB3 0.01 0.08 -0.01 -0.04 1.99 2.03 3k7rI1 GLU 41 HG2 0.01 0.05 0.03 -0.04 2.34 2.40 3k7rI1 GLU 41 HG3 0.01 0.04 0.05 -0.04 2.34 2.39 3k7rI1 LYS 42 H 0.02 -0.01 -0.27 -0.55 8.42 7.60 3k7rI1 LYS 42 HA 0.02 0.18 0.66 -0.75 4.32 4.42 3k7rI1 LYS 42 HB2 0.03 -0.04 0.02 -0.04 1.87 1.83 3k7rI1 LYS 42 HB3 0.02 0.04 0.05 -0.04 1.79 1.86 3k7rI1 LYS 42 HG2 0.02 0.06 -0.05 -0.04 1.46 1.45 3k7rI1 LYS 42 HG3 0.02 -0.12 -0.09 -0.04 1.46 1.23 3k7rI1 LYS 42 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.62 3k7rI1 LYS 42 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 3k7rI1 LYS 42 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 3k7rI1 LYS 42 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 3k7rI1 GLN 43 H 0.02 0.26 -0.39 -0.55 8.47 7.81 3k7rI1 GLN 43 HA 0.02 0.04 0.45 -0.75 4.36 4.11 3k7rI1 GLN 43 HB2 0.02 0.08 -0.09 -0.04 2.15 2.11 3k7rI1 GLN 43 HB3 0.02 -0.02 0.28 -0.04 2.02 2.26 3k7rI1 GLN 43 HG2 0.01 -0.00 0.27 -0.04 2.40 2.64 3k7rI1 GLN 43 HG3 0.01 0.09 0.02 -0.04 2.39 2.48 3k7rI1 GLN 43 HE21 0.01 -0.14 -0.06 -0.04 6.97 6.74 3k7rI1 GLN 43 HE22 0.01 0.76 0.21 -0.04 7.69 8.62 3k7rI1 LEU 44 H 0.04 0.30 0.09 -0.55 8.37 8.25 3k7rI1 LEU 44 HA 0.06 0.34 1.06 -0.75 4.35 5.06 3k7rI1 LEU 44 HB2 0.04 -0.12 -0.03 -0.04 1.64 1.49 3k7rI1 LEU 44 HB3 0.05 -0.01 -0.09 -0.04 1.64 1.55 3k7rI1 LEU 44 HG 0.03 0.20 -0.45 -0.04 1.64 1.37 3k7rI1 LEU 44 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.79 3k7rI1 LEU 44 HD23 0.03 0.02 -0.09 -0.04 0.89 0.81 3k7rI1 VAL 45 H 0.11 0.57 0.28 -0.55 8.24 8.66 3k7rI1 VAL 45 HA 0.09 0.17 0.92 -0.75 4.13 4.55 3k7rI1 VAL 45 HB 0.20 -0.03 0.12 -0.04 2.12 2.37 3k7rI1 VAL 45 HG13 0.10 0.00 -0.22 -0.04 0.97 0.81 3k7rI1 VAL 45 HG23 0.04 -0.01 -0.25 -0.04 0.95 0.69 3k7rI1 ASP 46 H 0.11 0.69 0.29 -0.55 8.40 8.93 3k7rI1 ASP 46 HA 0.08 0.33 1.11 -0.75 4.63 5.39 3k7rI1 ASP 46 HB2 0.15 -0.02 0.18 -0.04 2.71 2.97 3k7rI1 ASP 46 HB3 0.07 0.02 -0.03 -0.04 2.70 2.72 3k7rI1 VAL 47 H 0.03 0.82 0.36 -0.55 8.24 8.90 3k7rI1 VAL 47 HA 0.10 0.24 0.94 -0.75 4.13 4.65 3k7rI1 VAL 47 HB 0.28 -0.07 0.07 -0.04 2.12 2.36 3k7rI1 VAL 47 HG13 0.14 0.00 -0.14 -0.04 0.97 0.93 3k7rI1 VAL 47 HG23 0.22 0.01 -0.30 -0.04 0.95 0.83 3k7rI1 TYR 48 H 0.21 0.57 0.32 -0.55 8.29 8.84 3k7rI1 TYR 48 HA -0.09 0.42 1.09 -0.75 4.56 5.24 3k7rI1 TYR 48 HB2 -0.06 -0.09 0.12 -0.04 3.06 3.00 3k7rI1 TYR 48 HB3 -0.08 0.05 0.03 -0.04 2.98 2.93 3k7rI1 TYR 48 HD2 -0.12 0.10 -0.14 -0.04 7.15 6.95 3k7rI1 TYR 48 HE2 -0.37 -0.02 -0.14 -0.04 6.85 6.28 3k7rI1 THR 49 H -0.09 0.64 0.39 -0.55 8.28 8.68 3k7rI1 THR 49 HA 0.04 0.24 0.94 -0.75 4.39 4.87 3k7rI1 THR 49 HB 0.07 0.03 -0.34 -0.04 4.32 4.05 3k7rI1 THR 49 HG23 0.01 0.04 -0.21 -0.04 1.22 1.02 3k7rI1 THR 50 H 0.05 0.30 0.31 -0.55 8.28 8.39 3k7rI1 THR 50 HA 0.03 0.28 0.92 -0.75 4.39 4.87 3k7rI1 THR 50 HB 0.03 0.01 0.16 -0.04 4.32 4.47 3k7rI1 THR 50 HG23 0.02 0.06 -0.19 -0.04 1.22 1.06 3k7rI1 LEU 51 H 0.10 -0.07 0.10 -0.55 8.37 7.95 3k7rI1 LEU 51 HA 0.07 0.12 0.55 -0.75 4.35 4.33 3k7rI1 LEU 51 HB2 0.24 -0.04 -0.02 -0.04 1.64 1.77 3k7rI1 LEU 51 HB3 0.23 0.03 0.05 -0.04 1.64 1.91 3k7rI1 LEU 51 HG 0.10 -0.07 -0.04 -0.04 1.64 1.59 3k7rI1 LEU 51 HD13 0.25 0.01 -0.03 -0.04 0.93 1.12 3k7rI1 LEU 51 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.83 3k7rI1 PRO 52 HA 0.22 0.15 0.46 -0.51 4.44 4.76 3k7rI1 PRO 52 HB2 0.13 -0.14 0.02 -0.04 2.28 2.25 3k7rI1 PRO 52 HB3 0.09 0.13 0.11 -0.04 2.02 2.31 3k7rI1 PRO 52 HG2 0.13 -0.11 0.05 -0.04 2.03 2.06 3k7rI1 PRO 52 HG3 0.00 0.11 0.07 -0.04 2.03 2.17 3k7rI1 PRO 52 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 3k7rI1 PRO 52 HD3 0.02 0.25 0.19 -0.04 3.65 4.07 3k7rI1 TYR 53 H 0.20 0.19 0.13 -0.55 8.29 8.25 3k7rI1 TYR 53 HA -0.48 0.13 0.37 -0.75 4.56 3.82 3k7rI1 TYR 53 HB2 -0.49 0.09 0.08 -0.04 3.06 2.71 3k7rI1 TYR 53 HB3 -0.14 -0.03 0.15 -0.04 2.98 2.92 3k7rI1 TYR 53 HD2 -0.63 -0.00 -0.13 -0.04 7.15 6.35 3k7rI1 TYR 53 HE2 -0.23 0.04 -0.16 -0.04 6.85 6.45 3k7rI1 ASP 54 H 0.19 0.14 -0.04 -0.55 8.40 8.15 3k7rI1 ASP 54 HA 0.02 0.06 0.15 -0.75 4.63 4.11 3k7rI1 ASP 54 HB2 0.11 0.01 0.02 -0.04 2.71 2.81 3k7rI1 ASP 54 HB3 0.08 0.06 0.01 -0.04 2.70 2.81 3k7rI1 PHE 55 H 0.20 0.06 -0.60 -0.55 8.34 7.45 3k7rI1 PHE 55 HA -0.02 0.08 0.45 -0.75 4.62 4.37 3k7rI1 PHE 55 HB2 0.02 -0.04 0.03 -0.04 3.15 3.11 3k7rI1 PHE 55 HB3 0.03 0.15 0.03 -0.04 3.06 3.23 3k7rI1 PHE 55 HD2 0.01 -0.01 -0.08 -0.04 7.28 7.17 3k7rI1 PHE 55 HE2 0.00 0.02 -0.05 -0.04 7.38 7.32 3k7rI1 PHE 55 HZ -0.00 0.04 -0.04 -0.04 7.32 7.28 3k7rI1 ILE 56 H 0.10 0.39 -0.10 -0.55 8.25 8.10 3k7rI1 ILE 56 HA -0.18 0.04 0.37 -0.75 4.18 3.66 3k7rI1 ILE 56 HB 0.01 0.07 0.07 -0.04 1.89 2.01 3k7rI1 ILE 56 HG12 0.28 0.14 -0.05 -0.04 1.49 1.81 3k7rI1 ILE 56 HG13 0.40 -0.01 -0.12 -0.04 1.21 1.43 3k7rI1 ILE 56 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.68 3k7rI1 ILE 56 HD13 0.15 -0.01 -0.07 -0.04 0.88 0.91 3k7rI1 LEU 57 H -0.32 0.56 -0.17 -0.55 8.37 7.90 3k7rI1 LEU 57 HA -0.61 0.02 0.39 -0.75 4.35 3.39 3k7rI1 LEU 57 HB2 -0.37 -0.02 -0.04 -0.04 1.64 1.17 3k7rI1 LEU 57 HB3 -0.17 0.04 0.03 -0.04 1.64 1.50 3k7rI1 LEU 57 HG -0.09 0.02 -0.19 -0.04 1.64 1.33 3k7rI1 LEU 57 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 3k7rI1 LEU 57 HD23 0.12 -0.00 -0.08 -0.04 0.89 0.89 3k7rI1 GLU 58 H -0.19 0.64 -0.14 -0.55 8.60 8.37 3k7rI1 GLU 58 HA -0.13 -0.01 0.41 -0.75 4.29 3.80 3k7rI1 GLU 58 HB2 -0.11 0.22 0.20 -0.04 2.09 2.36 3k7rI1 GLU 58 HB3 -0.19 0.02 0.01 -0.04 1.99 1.79 3k7rI1 GLU 58 HG2 -0.08 -0.04 0.06 -0.04 2.34 2.25 3k7rI1 GLU 58 HG3 -0.04 -0.02 0.02 -0.04 2.34 2.25 3k7rI1 LYS 59 H -0.39 0.60 -0.14 -0.55 8.42 7.94 3k7rI1 LYS 59 HA -0.24 0.00 0.42 -0.75 4.32 3.75 3k7rI1 LYS 59 HB2 -0.35 0.12 0.08 -0.04 1.87 1.68 3k7rI1 LYS 59 HB3 -0.24 -0.03 -0.07 -0.04 1.79 1.42 3k7rI1 LYS 59 HG2 -0.94 0.06 0.03 -0.04 1.46 0.57 3k7rI1 LYS 59 HG3 -0.75 -0.05 -0.09 -0.04 1.46 0.53 3k7rI1 LYS 59 HD2 -0.19 0.03 -0.03 -0.04 1.69 1.47 3k7rI1 LYS 59 HD3 -0.23 -0.02 0.02 -0.04 1.68 1.41 3k7rI1 LYS 59 HE2 -0.45 -0.03 -0.04 -0.04 2.99 2.44 3k7rI1 LYS 59 HE3 -0.11 -0.01 -0.04 -0.04 2.99 2.79 3k7rI1 ILE 60 H -0.30 0.39 -0.37 -0.55 8.25 7.42 3k7rI1 ILE 60 HA -0.18 0.09 0.68 -0.75 4.18 4.02 3k7rI1 ILE 60 HB -0.43 0.07 0.08 -0.04 1.89 1.57 3k7rI1 ILE 60 HG12 -0.22 -0.04 -0.06 -0.04 1.49 1.12 3k7rI1 ILE 60 HG13 -0.32 0.09 -0.10 -0.04 1.21 0.84 3k7rI1 ILE 60 HG23 -0.19 -0.02 -0.19 -0.04 0.93 0.49 3k7rI1 ILE 60 HD13 -0.74 -0.03 -0.16 -0.04 0.88 -0.09 3k7rI1 LYS 61 H -0.18 0.52 0.02 -0.55 8.42 8.22 3k7rI1 LYS 61 HA -0.09 0.16 0.37 -0.75 4.32 4.00 3k7rI1 LYS 61 HB2 -0.10 0.06 0.13 -0.04 1.87 1.93 3k7rI1 LYS 61 HB3 -0.06 -0.05 0.03 -0.04 1.79 1.67 3k7rI1 LYS 61 HG2 -0.06 -0.06 0.05 -0.04 1.46 1.35 3k7rI1 LYS 61 HG3 -0.13 0.08 0.06 -0.04 1.46 1.44 3k7rI1 LYS 61 HD2 -0.06 -0.05 -0.09 -0.04 1.69 1.45 3k7rI1 LYS 61 HD3 -0.07 -0.00 -0.05 -0.04 1.68 1.52 3k7rI1 LYS 61 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 3k7rI1 LYS 61 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.92 3k7rI1 LYS 62 H -0.12 0.47 -0.29 -0.55 8.42 7.93 3k7rI1 LYS 62 HA -0.06 0.04 0.44 -0.75 4.32 3.99 3k7rI1 LYS 62 HB2 -0.10 0.11 0.04 -0.04 1.87 1.88 3k7rI1 LYS 62 HB3 -0.06 -0.05 0.06 -0.04 1.79 1.71 3k7rI1 LYS 62 HG2 -0.08 0.06 0.02 -0.04 1.46 1.42 3k7rI1 LYS 62 HG3 -0.07 -0.04 -0.02 -0.04 1.46 1.29 3k7rI1 LYS 62 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.63 3k7rI1 LYS 62 HD3 -0.04 -0.00 -0.03 -0.04 1.68 1.57 3k7rI1 LYS 62 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 3k7rI1 LYS 62 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 3k7rI1 THR 63 H -0.08 0.51 -0.52 -0.55 8.28 7.64 3k7rI1 THR 63 HA -0.05 0.06 0.54 -0.75 4.39 4.20 3k7rI1 THR 63 HB -0.04 -0.13 0.06 -0.04 4.32 4.17 3k7rI1 THR 63 HG23 -0.07 0.03 -0.01 -0.04 1.22 1.13 3k7rI1 GLY 64 H -0.05 0.57 -0.39 -0.55 8.43 8.01 3k7rI1 GLY 64 HA2 -0.03 0.02 0.30 -0.51 4.01 3.79 3k7rI1 GLY 64 HA3 -0.03 0.08 0.70 -0.51 4.01 4.25 3k7rI1 LYS 65 H -0.04 0.05 -0.42 -0.55 8.42 7.45 3k7rI1 LYS 65 HA -0.02 0.03 0.57 -0.75 4.32 4.14 3k7rI1 LYS 65 HB2 -0.04 0.01 -0.08 -0.04 1.87 1.71 3k7rI1 LYS 65 HB3 -0.02 0.14 -0.02 -0.04 1.79 1.84 3k7rI1 LYS 65 HG2 -0.03 0.04 -0.10 -0.04 1.46 1.33 3k7rI1 LYS 65 HG3 -0.03 -0.02 -0.03 -0.04 1.46 1.34 3k7rI1 LYS 65 HD2 -0.01 -0.17 0.09 -0.04 1.69 1.56 3k7rI1 LYS 65 HD3 -0.02 0.07 0.03 -0.04 1.68 1.73 3k7rI1 LYS 65 HE2 -0.02 0.10 -0.17 -0.04 2.99 2.86 3k7rI1 LYS 65 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 3k7rI1 GLU 66 H -0.02 0.11 0.20 -0.55 8.60 8.35 3k7rI1 GLU 66 HA -0.02 0.12 0.43 -0.75 4.29 4.07 3k7rI1 GLU 66 HB2 -0.01 0.05 0.11 -0.04 2.09 2.21 3k7rI1 GLU 66 HB3 -0.00 -0.10 0.16 -0.04 1.99 2.01 3k7rI1 GLU 66 HG2 0.00 0.02 -0.30 -0.04 2.34 2.02 3k7rI1 GLU 66 HG3 -0.00 0.04 -0.01 -0.04 2.34 2.32 3k7rI1 VAL 67 H -0.01 0.21 0.16 -0.55 8.24 8.05 3k7rI1 VAL 67 HA 0.02 0.24 1.13 -0.75 4.13 4.76 3k7rI1 VAL 67 HB -0.00 -0.02 0.10 -0.04 2.12 2.15 3k7rI1 VAL 67 HG13 0.11 -0.02 -0.17 -0.04 0.97 0.86 3k7rI1 VAL 67 HG23 -0.10 0.03 -0.17 -0.04 0.95 0.67 3k7rI1 ARG 68 H 0.04 0.53 0.22 -0.55 8.46 8.69 3k7rI1 ARG 68 HA 0.02 0.06 0.49 -0.75 4.34 4.16 3k7rI1 ARG 68 HB2 0.03 -0.01 0.15 -0.04 1.90 2.03 3k7rI1 ARG 68 HB3 0.02 -0.01 -0.00 -0.04 1.80 1.76 3k7rI1 ARG 68 HG2 0.01 -0.02 -0.06 -0.04 1.67 1.57 3k7rI1 ARG 68 HG3 0.02 0.01 -0.09 -0.04 1.67 1.57 3k7rI1 ARG 68 HD2 0.02 0.03 -0.07 -0.04 3.22 3.15 3k7rI1 ARG 68 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.17 3k7rI1 SER 69 H 0.07 0.28 0.25 -0.55 8.46 8.52 3k7rI1 SER 69 HA 0.06 0.14 0.57 -0.75 4.49 4.51 3k7rI1 SER 69 HB2 0.02 0.05 0.11 -0.04 3.95 4.08 3k7rI1 SER 69 HB3 0.02 0.07 -0.14 -0.04 3.93 3.84 3k7rI1 GLY 70 H 0.08 0.31 0.24 -0.55 8.43 8.51 3k7rI1 GLY 70 HA2 -0.08 0.23 0.82 -0.51 4.01 4.47 3k7rI1 GLY 70 HA3 0.09 -0.01 0.40 -0.51 4.01 3.98 3k7rI1 LYS 71 H -0.25 0.74 0.41 -0.55 8.42 8.76 3k7rI1 LYS 71 HA -0.13 0.11 0.46 -0.75 4.32 4.01 3k7rI1 LYS 71 HB2 -0.10 0.01 0.13 -0.04 1.87 1.87 3k7rI1 LYS 71 HB3 -0.08 0.08 0.04 -0.04 1.79 1.79 3k7rI1 LYS 71 HG2 -0.10 0.00 -0.12 -0.04 1.46 1.20 3k7rI1 LYS 71 HG3 -0.14 -0.05 -0.19 -0.04 1.46 1.03 3k7rI1 LYS 71 HD2 -0.09 0.01 -0.14 -0.04 1.69 1.43 3k7rI1 LYS 71 HD3 -0.06 0.02 -0.06 -0.04 1.68 1.53 3k7rI1 LYS 71 HE2 -0.05 0.00 -0.11 -0.04 2.99 2.79 3k7rI1 LYS 71 HE3 -0.08 -0.02 -0.13 -0.04 2.99 2.72 3k7rI1 GLN 72 H -0.10 0.23 0.18 -0.55 8.47 8.24 3k7rI1 GLN 72 HA 0.15 0.21 0.99 -0.75 4.36 4.95 3k7rI1 GLN 72 HB2 0.07 -0.06 0.02 -0.04 2.15 2.14 3k7rI1 GLN 72 HB3 -0.04 -0.04 0.19 -0.04 2.02 2.08 3k7rI1 GLN 72 HG2 0.05 0.09 -0.16 -0.04 2.40 2.34 3k7rI1 GLN 72 HG3 0.19 0.03 -0.01 -0.04 2.39 2.56 3k7rI1 GLN 72 HE21 0.09 -0.02 -0.02 -0.04 6.97 6.98 3k7rI1 GLN 72 HE22 0.07 0.08 -0.03 -0.04 7.69 7.77 3k7rI1 LEU 73 H -0.14 0.80 0.27 -0.55 8.37 8.76 3k7rI1 LEU 73 HA -0.07 0.19 0.63 -0.75 4.35 4.34 3k7rI1 LEU 73 HB2 -0.51 0.06 0.05 -0.04 1.64 1.20 3k7rI1 LEU 73 HB3 -0.05 0.01 0.06 -0.04 1.64 1.61 3k7rI1 LEU 73 HG -0.12 0.03 -0.09 -0.04 1.64 1.41 3k7rI1 LEU 73 HD13 -0.39 -0.01 -0.20 -0.04 0.93 0.28 3k7rI1 LEU 73 HD23 -0.06 0.00 -0.05 -0.04 0.89 0.74