============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 7 0.840 14.340 16.908 -4.693 -99.200 -91.000 PHE 33 1.000 -10.115 -1.189 3.885 -99.200 -91.000 PHE 36 1.000 -5.287 -7.149 5.594 -99.200 -91.000 PHE 42 1.000 -2.371 -13.207 -5.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n7lA12 ALA 1 HA -0.01 0.05 0.16 -0.75 4.34 3.78 1n7lA12 ALA 1 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.43 1n7lA12 MET 2 H 0.01 0.17 0.11 -0.55 8.47 8.20 1n7lA12 MET 2 HA 0.01 0.09 0.38 -0.75 4.52 4.25 1n7lA12 MET 2 HB2 0.02 0.03 0.08 -0.04 2.15 2.24 1n7lA12 MET 2 HB3 0.01 0.05 0.16 -0.04 2.03 2.20 1n7lA12 MET 2 HG2 0.02 -0.27 0.11 -0.04 2.63 2.45 1n7lA12 MET 2 HG3 0.02 0.04 -0.08 -0.04 2.56 2.50 1n7lA12 MET 2 HE3 0.01 0.01 0.02 -0.04 2.10 2.10 1n7lA12 GLU 3 H 0.03 0.10 -0.33 -0.55 8.60 7.86 1n7lA12 GLU 3 HA 0.10 0.01 0.33 -0.75 4.29 3.97 1n7lA12 GLU 3 HB2 0.22 0.03 -0.05 -0.04 2.09 2.24 1n7lA12 GLU 3 HB3 0.09 0.02 0.07 -0.04 1.99 2.13 1n7lA12 GLU 3 HG2 0.02 0.03 -0.02 -0.04 2.34 2.33 1n7lA12 GLU 3 HG3 0.01 -0.17 -0.36 -0.04 2.34 1.78 1n7lA12 LYS 4 H 0.00 0.52 -0.41 -0.55 8.42 7.98 1n7lA12 LYS 4 HA -0.01 -0.03 0.38 -0.75 4.32 3.90 1n7lA12 LYS 4 HB2 -0.02 0.16 0.09 -0.04 1.87 2.06 1n7lA12 LYS 4 HB3 -0.03 -0.06 0.05 -0.04 1.79 1.71 1n7lA12 LYS 4 HG2 -0.16 0.00 0.07 -0.04 1.46 1.34 1n7lA12 LYS 4 HG3 -0.10 0.06 0.06 -0.04 1.46 1.43 1n7lA12 LYS 4 HD2 -0.18 0.00 0.03 -0.04 1.69 1.50 1n7lA12 LYS 4 HD3 -0.40 -0.10 0.07 -0.04 1.68 1.21 1n7lA12 LYS 4 HE2 -0.26 0.08 0.01 -0.04 2.99 2.78 1n7lA12 LYS 4 HE3 -0.33 -0.00 0.00 -0.04 2.99 2.61 1n7lA12 VAL 5 H 0.06 0.94 -0.23 -0.55 8.24 8.46 1n7lA12 VAL 5 HA 0.04 0.02 0.43 -0.75 4.13 3.87 1n7lA12 VAL 5 HB 0.03 0.04 0.17 -0.04 2.12 2.32 1n7lA12 VAL 5 HG13 0.04 -0.01 -0.02 -0.04 0.97 0.94 1n7lA12 VAL 5 HG23 0.02 -0.01 -0.01 -0.04 0.95 0.91 1n7lA12 GLN 6 H 0.09 0.41 -0.05 -0.55 8.47 8.38 1n7lA12 GLN 6 HA 0.02 0.06 0.55 -0.75 4.36 4.23 1n7lA12 GLN 6 HB2 0.04 0.14 0.17 -0.04 2.15 2.46 1n7lA12 GLN 6 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 1n7lA12 GLN 6 HG2 0.03 -0.02 0.01 -0.04 2.40 2.37 1n7lA12 GLN 6 HG3 0.01 0.02 0.02 -0.04 2.39 2.40 1n7lA12 GLN 6 HE21 0.01 -0.00 -0.07 -0.04 6.97 6.87 1n7lA12 GLN 6 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 1n7lA12 TYR 7 H 0.25 0.33 -0.29 -0.55 8.29 8.03 1n7lA12 TYR 7 HA 0.00 0.03 0.37 -0.75 4.56 4.20 1n7lA12 TYR 7 HB2 0.00 0.06 0.29 -0.04 3.06 3.37 1n7lA12 TYR 7 HB3 0.00 0.02 0.04 -0.04 2.98 3.00 1n7lA12 TYR 7 HD2 0.00 0.10 -0.17 -0.04 7.15 7.04 1n7lA12 TYR 7 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.75 1n7lA12 LEU 8 H 0.14 0.62 -0.01 -0.55 8.37 8.57 1n7lA12 LEU 8 HA 0.06 0.04 0.44 -0.75 4.35 4.14 1n7lA12 LEU 8 HB2 0.04 -0.02 0.07 -0.04 1.64 1.68 1n7lA12 LEU 8 HB3 0.06 0.02 0.12 -0.04 1.64 1.80 1n7lA12 LEU 8 HG 0.06 0.09 0.18 -0.04 1.64 1.92 1n7lA12 LEU 8 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 1n7lA12 LEU 8 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 1n7lA12 THR 9 H 0.04 0.34 -0.36 -0.55 8.28 7.75 1n7lA12 THR 9 HA 0.01 0.03 0.43 -0.75 4.39 4.11 1n7lA12 THR 9 HB 0.01 -0.02 0.29 -0.04 4.32 4.56 1n7lA12 THR 9 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 1n7lA12 ARG 10 H -0.01 0.91 0.06 -0.55 8.46 8.86 1n7lA12 ARG 10 HA -0.02 0.00 0.39 -0.75 4.34 3.96 1n7lA12 ARG 10 HB2 -0.08 0.32 0.23 -0.04 1.90 2.33 1n7lA12 ARG 10 HB3 -0.07 -0.03 -0.01 -0.04 1.80 1.65 1n7lA12 ARG 10 HG2 -0.08 -0.01 0.02 -0.04 1.67 1.56 1n7lA12 ARG 10 HG3 -0.04 -0.03 0.05 -0.04 1.67 1.61 1n7lA12 ARG 10 HD2 -0.05 0.21 0.13 -0.04 3.22 3.47 1n7lA12 ARG 10 HD3 -0.05 -0.03 0.01 -0.04 3.22 3.11 1n7lA12 SER 11 H 0.00 0.46 -0.41 -0.55 8.46 7.96 1n7lA12 SER 11 HA 0.00 -0.01 0.47 -0.75 4.49 4.20 1n7lA12 SER 11 HB2 0.03 0.09 0.22 -0.04 3.95 4.25 1n7lA12 SER 11 HB3 0.03 -0.07 0.06 -0.04 3.93 3.90 1n7lA12 ALA 12 H 0.01 0.57 -0.18 -0.55 8.40 8.26 1n7lA12 ALA 12 HA 0.01 -0.01 0.48 -0.75 4.34 4.07 1n7lA12 ALA 12 HB3 0.01 0.05 0.17 -0.04 1.41 1.61 1n7lA12 ILE 13 H 0.00 0.54 -0.20 -0.55 8.25 8.05 1n7lA12 ILE 13 HA 0.00 0.11 0.64 -0.75 4.18 4.18 1n7lA12 ILE 13 HB -0.00 0.08 0.06 -0.04 1.89 1.99 1n7lA12 ILE 13 HG12 -0.01 -0.03 -0.02 -0.04 1.49 1.39 1n7lA12 ILE 13 HG13 -0.00 -0.01 0.06 -0.04 1.21 1.22 1n7lA12 ILE 13 HG23 -0.01 0.00 -0.03 -0.04 0.93 0.86 1n7lA12 ILE 13 HD13 -0.00 0.00 -0.03 -0.04 0.88 0.81 1n7lA12 ARG 14 H -0.00 0.46 -0.23 -0.55 8.46 8.13 1n7lA12 ARG 14 HA -0.01 -0.01 0.45 -0.75 4.34 4.02 1n7lA12 ARG 14 HB2 -0.01 0.01 0.11 -0.04 1.90 1.97 1n7lA12 ARG 14 HB3 -0.00 0.16 0.34 -0.04 1.80 2.26 1n7lA12 ARG 14 HG2 -0.00 0.00 -0.23 -0.04 1.67 1.40 1n7lA12 ARG 14 HG3 -0.00 -0.07 -0.29 -0.04 1.67 1.27 1n7lA12 ARG 14 HD2 0.00 0.03 0.05 -0.04 3.22 3.26 1n7lA12 ARG 14 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 1n7lA12 ARG 15 H 0.00 0.39 -0.37 -0.55 8.46 7.93 1n7lA12 ARG 15 HA 0.00 -0.08 0.37 -0.75 4.34 3.88 1n7lA12 ARG 15 HB2 0.00 0.11 -0.06 -0.04 1.90 1.91 1n7lA12 ARG 15 HB3 0.00 -0.14 0.11 -0.04 1.80 1.73 1n7lA12 ARG 15 HG2 0.01 -0.05 0.12 -0.04 1.67 1.71 1n7lA12 ARG 15 HG3 0.00 -0.00 -0.28 -0.04 1.67 1.35 1n7lA12 ARG 15 HD2 0.01 -0.01 0.27 -0.04 3.22 3.45 1n7lA12 ARG 15 HD3 0.01 -0.08 0.09 -0.04 3.22 3.20 1n7lA12 ALA 16 H -0.00 0.43 -0.66 -0.55 8.40 7.62 1n7lA12 ALA 16 HA -0.00 0.11 0.87 -0.75 4.34 4.56 1n7lA12 ALA 16 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.42 1n7lA12 SER 17 H -0.00 0.39 0.24 -0.55 8.46 8.53 1n7lA12 SER 17 HA -0.01 0.15 0.86 -0.75 4.49 4.74 1n7lA12 SER 17 HB2 -0.01 -0.03 -0.08 -0.04 3.95 3.79 1n7lA12 SER 17 HB3 -0.01 -0.03 -0.01 -0.04 3.93 3.84 1n7lA12 THR 18 H -0.01 0.59 0.44 -0.55 8.28 8.75 1n7lA12 THR 18 HA -0.01 0.20 0.78 -0.75 4.39 4.61 1n7lA12 THR 18 HB -0.01 -0.01 0.11 -0.04 4.32 4.37 1n7lA12 THR 18 HG23 -0.01 0.04 -0.26 -0.04 1.22 0.95 1n7lA12 ILE 19 H -0.00 0.52 0.11 -0.55 8.25 8.32 1n7lA12 ILE 19 HA -0.00 -0.17 0.30 -0.75 4.18 3.55 1n7lA12 ILE 19 HB -0.00 -0.13 0.24 -0.04 1.89 1.96 1n7lA12 ILE 19 HG12 -0.00 -0.22 0.18 -0.04 1.49 1.40 1n7lA12 ILE 19 HG13 -0.00 0.35 -0.19 -0.04 1.21 1.32 1n7lA12 ILE 19 HG23 -0.00 0.04 -0.05 -0.04 0.93 0.87 1n7lA12 ILE 19 HD13 0.00 -0.11 0.14 -0.04 0.88 0.87 1n7lA12 GLU 20 H -0.00 -0.07 0.16 -0.55 8.60 8.14 1n7lA12 GLU 20 HA -0.00 0.12 0.42 -0.75 4.29 4.07 1n7lA12 GLU 20 HB2 -0.00 -0.07 0.24 -0.04 2.09 2.22 1n7lA12 GLU 20 HB3 -0.00 0.04 0.19 -0.04 1.99 2.17 1n7lA12 GLU 20 HG2 0.00 -0.02 0.12 -0.04 2.34 2.40 1n7lA12 GLU 20 HG3 -0.00 0.18 0.01 -0.04 2.34 2.48 1n7lA12 MET 21 H -0.00 0.01 0.11 -0.55 8.47 8.05 1n7lA12 MET 21 HA -0.00 0.14 0.39 -0.75 4.52 4.29 1n7lA12 MET 21 HB2 -0.00 -0.07 0.10 -0.04 2.15 2.14 1n7lA12 MET 21 HB3 -0.00 0.05 -0.01 -0.04 2.03 2.03 1n7lA12 MET 21 HG2 -0.00 0.06 0.08 -0.04 2.63 2.72 1n7lA12 MET 21 HG3 -0.00 -0.02 0.05 -0.04 2.56 2.54 1n7lA12 MET 21 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.06 1n7lA12 PRO 22 HA -0.01 0.10 0.39 -0.51 4.44 4.41 1n7lA12 PRO 22 HB2 -0.01 -0.06 0.18 -0.04 2.28 2.35 1n7lA12 PRO 22 HB3 -0.01 0.09 0.13 -0.04 2.02 2.19 1n7lA12 PRO 22 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 1n7lA12 PRO 22 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 1n7lA12 PRO 22 HD2 -0.01 0.08 0.16 -0.04 3.68 3.87 1n7lA12 PRO 22 HD3 -0.01 0.18 0.17 -0.04 3.65 3.96 1n7lA12 GLN 23 H -0.00 0.56 0.29 -0.55 8.47 8.77 1n7lA12 GLN 23 HA -0.00 0.18 0.66 -0.75 4.36 4.44 1n7lA12 GLN 23 HB2 -0.00 0.03 -0.02 -0.04 2.15 2.11 1n7lA12 GLN 23 HB3 -0.00 -0.02 0.19 -0.04 2.02 2.15 1n7lA12 GLN 23 HG2 0.00 -0.03 -0.28 -0.04 2.40 2.05 1n7lA12 GLN 23 HG3 0.00 0.03 -0.01 -0.04 2.39 2.38 1n7lA12 GLN 23 HE21 0.00 0.00 0.03 -0.04 6.97 6.96 1n7lA12 GLN 23 HE22 0.00 0.02 0.03 -0.04 7.69 7.70 1n7lA12 GLN 24 H -0.00 0.21 0.19 -0.55 8.47 8.32 1n7lA12 GLN 24 HA 0.01 0.09 0.53 -0.75 4.36 4.23 1n7lA12 GLN 24 HB2 0.00 0.04 0.27 -0.04 2.15 2.42 1n7lA12 GLN 24 HB3 0.00 0.11 0.01 -0.04 2.02 2.10 1n7lA12 GLN 24 HG2 0.01 -0.02 0.05 -0.04 2.40 2.39 1n7lA12 GLN 24 HG3 0.01 0.04 0.10 -0.04 2.39 2.49 1n7lA12 GLN 24 HE21 0.01 0.04 -0.04 -0.04 6.97 6.94 1n7lA12 GLN 24 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 1n7lA12 ALA 25 H -0.00 0.11 -0.12 -0.55 8.40 7.83 1n7lA12 ALA 25 HA -0.00 0.11 0.34 -0.75 4.34 4.03 1n7lA12 ALA 25 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 1n7lA12 ARG 26 H -0.01 0.13 -0.47 -0.55 8.46 7.56 1n7lA12 ARG 26 HA -0.04 0.09 0.46 -0.75 4.34 4.10 1n7lA12 ARG 26 HB2 -0.02 0.21 0.09 -0.04 1.90 2.14 1n7lA12 ARG 26 HB3 -0.03 -0.00 -0.01 -0.04 1.80 1.72 1n7lA12 ARG 26 HG2 -0.04 -0.01 0.02 -0.04 1.67 1.59 1n7lA12 ARG 26 HG3 -0.03 -0.03 0.01 -0.04 1.67 1.59 1n7lA12 ARG 26 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.16 1n7lA12 ARG 26 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.15 1n7lA12 GLN 27 H -0.00 0.39 -0.20 -0.55 8.47 8.11 1n7lA12 GLN 27 HA 0.00 0.05 0.53 -0.75 4.36 4.19 1n7lA12 GLN 27 HB2 0.00 0.03 0.15 -0.04 2.15 2.29 1n7lA12 GLN 27 HB3 0.01 -0.01 0.30 -0.04 2.02 2.27 1n7lA12 GLN 27 HG2 0.02 -0.08 -0.02 -0.04 2.40 2.27 1n7lA12 GLN 27 HG3 0.01 0.00 0.01 -0.04 2.39 2.37 1n7lA12 GLN 27 HE21 0.02 -0.05 -0.18 -0.04 6.97 6.72 1n7lA12 GLN 27 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 1n7lA12 ASN 28 H 0.01 0.97 0.10 -0.55 8.53 9.06 1n7lA12 ASN 28 HA 0.03 -0.01 0.43 -0.75 4.76 4.46 1n7lA12 ASN 28 HB2 0.01 0.05 0.16 -0.04 2.88 3.07 1n7lA12 ASN 28 HB3 0.02 0.04 0.03 -0.04 2.79 2.83 1n7lA12 ASN 28 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.97 1n7lA12 ASN 28 HD22 0.02 0.00 0.02 -0.04 7.74 7.74 1n7lA12 LEU 29 H 0.01 0.34 -0.41 -0.55 8.37 7.77 1n7lA12 LEU 29 HA 0.10 0.03 0.47 -0.75 4.35 4.20 1n7lA12 LEU 29 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.66 1n7lA12 LEU 29 HB3 -0.02 0.44 0.28 -0.04 1.64 2.29 1n7lA12 LEU 29 HG -0.13 0.09 -0.16 -0.04 1.64 1.40 1n7lA12 LEU 29 HD13 -0.49 -0.03 -0.10 -0.04 0.93 0.27 1n7lA12 LEU 29 HD23 -0.13 -0.00 0.03 -0.04 0.89 0.74 1n7lA12 GLN 30 H -0.00 0.44 -0.21 -0.55 8.47 8.15 1n7lA12 GLN 30 HA 0.02 0.01 0.44 -0.75 4.36 4.08 1n7lA12 GLN 30 HB2 0.01 0.14 0.34 -0.04 2.15 2.60 1n7lA12 GLN 30 HB3 0.03 -0.05 0.04 -0.04 2.02 1.99 1n7lA12 GLN 30 HG2 -0.04 -0.06 0.07 -0.04 2.40 2.32 1n7lA12 GLN 30 HG3 -0.08 0.05 0.11 -0.04 2.39 2.43 1n7lA12 GLN 30 HE21 -0.02 0.27 -0.34 -0.04 6.97 6.83 1n7lA12 GLN 30 HE22 -0.01 -0.06 -0.08 -0.04 7.69 7.49 1n7lA12 ASN 31 H 0.06 0.82 -0.03 -0.55 8.53 8.82 1n7lA12 ASN 31 HA 0.07 -0.01 0.38 -0.75 4.76 4.44 1n7lA12 ASN 31 HB2 0.05 0.12 0.23 -0.04 2.88 3.24 1n7lA12 ASN 31 HB3 0.05 -0.03 0.02 -0.04 2.79 2.79 1n7lA12 ASN 31 HD21 0.05 -0.04 0.06 -0.04 7.03 7.06 1n7lA12 ASN 31 HD22 0.03 -0.01 0.01 -0.04 7.74 7.73 1n7lA12 LEU 32 H 0.11 0.50 -0.24 -0.55 8.37 8.19 1n7lA12 LEU 32 HA 0.11 -0.02 0.43 -0.75 4.35 4.11 1n7lA12 LEU 32 HB2 0.12 0.25 0.25 -0.04 1.64 2.22 1n7lA12 LEU 32 HB3 0.06 -0.02 0.03 -0.04 1.64 1.66 1n7lA12 LEU 32 HG 0.05 -0.05 0.06 -0.04 1.64 1.65 1n7lA12 LEU 32 HD13 0.05 0.05 0.03 -0.04 0.93 1.03 1n7lA12 LEU 32 HD23 0.02 0.00 0.01 -0.04 0.89 0.89 1n7lA12 PHE 33 H 0.36 0.64 -0.12 -0.55 8.34 8.66 1n7lA12 PHE 33 HA 0.10 -0.02 0.41 -0.75 4.62 4.36 1n7lA12 PHE 33 HB2 0.03 0.22 0.32 -0.04 3.15 3.68 1n7lA12 PHE 33 HB3 0.05 -0.04 0.05 -0.04 3.06 3.07 1n7lA12 PHE 33 HD2 0.01 0.07 0.06 -0.04 7.28 7.38 1n7lA12 PHE 33 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.32 1n7lA12 PHE 33 HZ -0.02 -0.01 0.00 -0.04 7.32 7.25 1n7lA12 ILE 34 H 0.21 0.85 -0.03 -0.55 8.25 8.73 1n7lA12 ILE 34 HA 0.12 0.01 0.50 -0.75 4.18 4.06 1n7lA12 ILE 34 HB 0.10 0.12 0.17 -0.04 1.89 2.25 1n7lA12 ILE 34 HG12 0.08 -0.03 0.03 -0.04 1.49 1.52 1n7lA12 ILE 34 HG13 0.13 -0.05 0.00 -0.04 1.21 1.25 1n7lA12 ILE 34 HG23 0.07 -0.02 -0.09 -0.04 0.93 0.85 1n7lA12 ILE 34 HD13 0.07 0.05 -0.08 -0.04 0.88 0.88 1n7lA12 ASN 35 H 0.12 0.87 0.04 -0.55 8.53 9.01 1n7lA12 ASN 35 HA 0.08 -0.01 0.49 -0.75 4.76 4.56 1n7lA12 ASN 35 HB2 0.07 0.03 0.15 -0.04 2.88 3.09 1n7lA12 ASN 35 HB3 0.11 -0.00 0.19 -0.04 2.79 3.05 1n7lA12 ASN 35 HD21 0.04 0.00 0.03 -0.04 7.03 7.06 1n7lA12 ASN 35 HD22 0.02 -0.01 0.00 -0.04 7.74 7.71 1n7lA12 PHE 36 H 0.21 0.91 0.04 -0.55 8.34 8.94 1n7lA12 PHE 36 HA -0.01 -0.03 0.41 -0.75 4.62 4.24 1n7lA12 PHE 36 HB2 -0.06 -0.02 0.16 -0.04 3.15 3.19 1n7lA12 PHE 36 HB3 -0.12 0.08 0.21 -0.04 3.06 3.18 1n7lA12 PHE 36 HD2 -0.12 0.01 -0.02 -0.04 7.28 7.11 1n7lA12 PHE 36 HE2 -0.07 -0.00 -0.02 -0.04 7.38 7.24 1n7lA12 PHE 36 HZ -0.05 -0.00 -0.01 -0.04 7.32 7.21 1n7lA12 ALA 37 H 0.12 0.54 -0.21 -0.55 8.40 8.30 1n7lA12 ALA 37 HA -0.13 -0.02 0.41 -0.75 4.34 3.85 1n7lA12 ALA 37 HB3 0.05 0.04 0.17 -0.04 1.41 1.62 1n7lA12 LEU 38 H 0.05 0.61 -0.17 -0.55 8.37 8.31 1n7lA12 LEU 38 HA 0.05 -0.03 0.43 -0.75 4.35 4.05 1n7lA12 LEU 38 HB2 0.11 0.14 0.31 -0.04 1.64 2.16 1n7lA12 LEU 38 HB3 0.29 -0.07 0.05 -0.04 1.64 1.87 1n7lA12 LEU 38 HG 0.08 0.02 0.11 -0.04 1.64 1.81 1n7lA12 LEU 38 HD13 0.10 -0.02 -0.04 -0.04 0.93 0.92 1n7lA12 LEU 38 HD23 0.14 -0.03 0.04 -0.04 0.89 1.00 1n7lA12 ILE 39 H 0.02 0.89 -0.02 -0.55 8.25 8.59 1n7lA12 ILE 39 HA 0.07 -0.03 0.41 -0.75 4.18 3.87 1n7lA12 ILE 39 HB -0.11 0.13 0.24 -0.04 1.89 2.12 1n7lA12 ILE 39 HG12 0.02 0.15 0.11 -0.04 1.49 1.73 1n7lA12 ILE 39 HG13 0.02 -0.06 -0.02 -0.04 1.21 1.11 1n7lA12 ILE 39 HG23 -0.05 -0.03 -0.05 -0.04 0.93 0.76 1n7lA12 ILE 39 HD13 -0.04 -0.02 0.02 -0.04 0.88 0.80 1n7lA12 LEU 40 H -0.26 0.74 -0.14 -0.55 8.37 8.17 1n7lA12 LEU 40 HA -0.18 -0.02 0.43 -0.75 4.35 3.82 1n7lA12 LEU 40 HB2 -0.46 0.29 0.27 -0.04 1.64 1.69 1n7lA12 LEU 40 HB3 -0.21 -0.03 0.05 -0.04 1.64 1.41 1n7lA12 LEU 40 HG -0.50 -0.02 0.02 -0.04 1.64 1.10 1n7lA12 LEU 40 HD13 -0.13 -0.02 0.04 -0.04 0.93 0.78 1n7lA12 LEU 40 HD23 -0.81 -0.03 0.00 -0.04 0.89 0.01 1n7lA12 ILE 41 H -0.09 0.82 0.02 -0.55 8.25 8.45 1n7lA12 ILE 41 HA -0.09 -0.01 0.47 -0.75 4.18 3.79 1n7lA12 ILE 41 HB -0.10 0.18 0.18 -0.04 1.89 2.11 1n7lA12 ILE 41 HG12 -0.18 -0.02 -0.00 -0.04 1.49 1.24 1n7lA12 ILE 41 HG13 -0.10 -0.03 0.08 -0.04 1.21 1.11 1n7lA12 ILE 41 HG23 -0.29 0.04 0.02 -0.04 0.93 0.65 1n7lA12 ILE 41 HD13 -0.08 -0.01 0.00 -0.04 0.88 0.75 1n7lA12 PHE 42 H 0.08 0.91 -0.01 -0.55 8.34 8.76 1n7lA12 PHE 42 HA -0.03 -0.02 0.42 -0.75 4.62 4.24 1n7lA12 PHE 42 HB2 -0.05 0.24 0.23 -0.04 3.15 3.53 1n7lA12 PHE 42 HB3 -0.03 -0.05 0.02 -0.04 3.06 2.96 1n7lA12 PHE 42 HD2 -0.02 0.04 -0.02 -0.04 7.28 7.24 1n7lA12 PHE 42 HE2 -0.01 -0.02 0.00 -0.04 7.38 7.31 1n7lA12 PHE 42 HZ -0.01 -0.01 -0.00 -0.04 7.32 7.25 1n7lA12 LEU 43 H 0.06 0.56 -0.28 -0.55 8.37 8.16 1n7lA12 LEU 43 HA 0.04 0.01 0.55 -0.75 4.35 4.19 1n7lA12 LEU 43 HB2 -0.00 -0.07 0.11 -0.04 1.64 1.63 1n7lA12 LEU 43 HB3 -0.01 0.40 0.26 -0.04 1.64 2.24 1n7lA12 LEU 43 HG -0.04 0.13 0.02 -0.04 1.64 1.71 1n7lA12 LEU 43 HD13 -0.01 -0.04 -0.11 -0.04 0.93 0.72 1n7lA12 LEU 43 HD23 -0.06 -0.02 0.02 -0.04 0.89 0.79 1n7lA12 LEU 44 H -0.03 0.75 0.05 -0.55 8.37 8.60 1n7lA12 LEU 44 HA -0.02 -0.01 0.42 -0.75 4.35 3.98 1n7lA12 LEU 44 HB2 -0.06 0.11 0.28 -0.04 1.64 1.94 1n7lA12 LEU 44 HB3 -0.04 -0.06 0.05 -0.04 1.64 1.55 1n7lA12 LEU 44 HG -0.05 0.01 0.10 -0.04 1.64 1.67 1n7lA12 LEU 44 HD13 -0.06 -0.03 -0.06 -0.04 0.93 0.73 1n7lA12 LEU 44 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.84 1n7lA12 LEU 45 H -0.03 0.58 -0.37 -0.55 8.37 8.00 1n7lA12 LEU 45 HA -0.04 0.01 0.47 -0.75 4.35 4.04 1n7lA12 LEU 45 HB2 -0.10 0.31 0.23 -0.04 1.64 2.04 1n7lA12 LEU 45 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.61 1n7lA12 LEU 45 HG -0.16 -0.03 -0.01 -0.04 1.64 1.40 1n7lA12 LEU 45 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.84 1n7lA12 LEU 45 HD23 -0.10 -0.02 -0.04 -0.04 0.89 0.69 1n7lA12 ILE 46 H 0.03 0.65 -0.01 -0.55 8.25 8.37 1n7lA12 ILE 46 HA 0.02 -0.01 0.42 -0.75 4.18 3.86 1n7lA12 ILE 46 HB 0.07 0.22 0.26 -0.04 1.89 2.39 1n7lA12 ILE 46 HG12 0.02 -0.02 0.01 -0.04 1.49 1.46 1n7lA12 ILE 46 HG13 0.03 -0.04 0.10 -0.04 1.21 1.26 1n7lA12 ILE 46 HG23 0.02 0.04 0.03 -0.04 0.93 0.98 1n7lA12 ILE 46 HD13 0.04 -0.01 0.02 -0.04 0.88 0.89 1n7lA12 ALA 47 H 0.00 0.70 -0.22 -0.55 8.40 8.34 1n7lA12 ALA 47 HA 0.00 -0.02 0.38 -0.75 4.34 3.95 1n7lA12 ALA 47 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1n7lA12 ILE 48 H -0.01 0.53 -0.20 -0.55 8.25 8.03 1n7lA12 ILE 48 HA -0.01 -0.02 0.37 -0.75 4.18 3.77 1n7lA12 ILE 48 HB -0.02 0.13 0.27 -0.04 1.89 2.23 1n7lA12 ILE 48 HG12 -0.02 -0.08 0.05 -0.04 1.49 1.41 1n7lA12 ILE 48 HG13 -0.02 0.06 0.14 -0.04 1.21 1.34 1n7lA12 ILE 48 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1n7lA12 ILE 48 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.73 1n7lA12 ILE 49 H -0.00 0.70 -0.13 -0.55 8.25 8.26 1n7lA12 ILE 49 HA -0.00 0.01 0.32 -0.75 4.18 3.75 1n7lA12 ILE 49 HB 0.01 0.09 0.21 -0.04 1.89 2.16 1n7lA12 ILE 49 HG12 0.00 -0.06 0.01 -0.04 1.49 1.40 1n7lA12 ILE 49 HG13 -0.00 0.16 0.08 -0.04 1.21 1.41 1n7lA12 ILE 49 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 1n7lA12 ILE 49 HD13 0.02 -0.05 -0.11 -0.04 0.88 0.70 1n7lA12 VAL 50 H 0.00 0.72 -0.09 -0.55 8.24 8.32 1n7lA12 VAL 50 HA 0.00 -0.04 0.36 -0.75 4.13 3.70 1n7lA12 VAL 50 HB 0.00 0.12 0.22 -0.04 2.12 2.41 1n7lA12 VAL 50 HG13 0.00 -0.03 -0.04 -0.04 0.97 0.86 1n7lA12 VAL 50 HG23 0.00 -0.02 0.02 -0.04 0.95 0.91 1n7lA12 MET 51 H -0.00 0.69 -0.13 -0.55 8.47 8.48 1n7lA12 MET 51 HA -0.00 -0.05 0.41 -0.75 4.52 4.13 1n7lA12 MET 51 HB2 -0.00 0.13 0.18 -0.04 2.15 2.41 1n7lA12 MET 51 HB3 -0.00 -0.10 0.08 -0.04 2.03 1.96 1n7lA12 MET 51 HG2 -0.00 0.26 0.11 -0.04 2.63 2.95 1n7lA12 MET 51 HG3 -0.00 -0.11 -0.02 -0.04 2.56 2.39 1n7lA12 MET 51 HE3 -0.00 0.01 -0.18 -0.04 2.10 1.88 1n7lA12 LEU 52 H -0.00 0.39 -0.64 -0.55 8.37 7.57 1n7lA12 LEU 52 HA -0.00 0.07 0.80 -0.75 4.35 4.47 1n7lA12 LEU 52 HB2 -0.00 0.30 0.10 -0.04 1.64 2.00 1n7lA12 LEU 52 HB3 -0.00 -0.11 0.21 -0.04 1.64 1.70 1n7lA12 LEU 52 HG -0.01 -0.09 0.00 -0.04 1.64 1.51 1n7lA12 LEU 52 HD13 -0.00 -0.02 0.07 -0.04 0.93 0.93 1n7lA12 LEU 52 HD23 -0.01 0.04 -0.16 -0.04 0.89 0.73 1n7lA12 LEU 53 H -0.00 0.40 -0.40 -0.55 8.37 7.82 1n7lA12 LEU 53 HA -0.00 0.15 0.74 -0.75 4.35 4.49 1n7lA12 LEU 53 HB2 0.00 0.25 0.10 -0.04 1.64 1.94 1n7lA12 LEU 53 HB3 0.00 -0.08 0.11 -0.04 1.64 1.63 1n7lA12 LEU 53 HG 0.00 0.03 0.02 -0.04 1.64 1.65 1n7lA12 LEU 53 HD13 0.00 -0.01 -0.20 -0.04 0.93 0.68 1n7lA12 LEU 53 HD23 0.00 -0.03 0.02 -0.04 0.89 0.84