============================================================================= 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. PHE 13 1.000 -1.726 3.044 6.132 -99.200 -91.000 TRP 16 1.040 -7.047 2.652 1.114 -99.200 -91.000 TRP6 16 1.020 -6.710 4.343 2.725 -99.200 -91.000 PHE 31 1.000 -4.865 15.033 7.172 -99.200 -91.000 PHE 45 1.000 -5.104 -0.632 4.541 -99.200 -91.000 TRP 56 1.040 -6.866 -1.446 -0.996 -99.200 -91.000 TRP6 56 1.020 -6.004 -0.390 -2.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d7lA12 GLY 1 HA2 0.00 -0.04 0.17 -0.51 4.01 3.63 2d7lA12 GLY 1 HA3 0.00 -0.13 0.23 -0.51 4.01 3.60 2d7lA12 SER 2 H 0.00 0.02 0.12 -0.55 8.46 8.06 2d7lA12 SER 2 HA 0.00 0.23 0.97 -0.75 4.49 4.94 2d7lA12 SER 2 HB2 0.01 -0.09 0.15 -0.04 3.95 3.97 2d7lA12 SER 2 HB3 0.01 0.01 0.00 -0.04 3.93 3.90 2d7lA12 SER 3 H 0.00 -0.01 0.17 -0.55 8.46 8.09 2d7lA12 SER 3 HA 0.01 0.23 0.83 -0.75 4.49 4.80 2d7lA12 SER 3 HB2 0.01 -0.04 0.03 -0.04 3.95 3.90 2d7lA12 SER 3 HB3 0.01 0.00 0.00 -0.04 3.93 3.90 2d7lA12 GLY 4 H 0.00 0.10 0.01 -0.55 8.43 8.00 2d7lA12 GLY 4 HA2 0.00 0.25 0.87 -0.51 4.01 4.63 2d7lA12 GLY 4 HA3 0.00 0.00 0.35 -0.51 4.01 3.86 2d7lA12 SER 5 H 0.00 0.27 0.13 -0.55 8.46 8.32 2d7lA12 SER 5 HA 0.00 0.11 0.70 -0.75 4.49 4.55 2d7lA12 SER 5 HB2 0.00 -0.02 0.03 -0.04 3.95 3.92 2d7lA12 SER 5 HB3 0.00 0.11 -0.16 -0.04 3.93 3.84 2d7lA12 SER 6 H 0.00 0.16 0.11 -0.55 8.46 8.18 2d7lA12 SER 6 HA -0.00 -0.01 0.35 -0.75 4.49 4.07 2d7lA12 SER 6 HB2 -0.00 0.09 -0.17 -0.04 3.95 3.83 2d7lA12 SER 6 HB3 -0.00 0.02 0.22 -0.04 3.93 4.13 2d7lA12 GLY 7 H 0.00 0.01 -0.33 -0.55 8.43 7.56 2d7lA12 GLY 7 HA2 0.00 0.21 0.71 -0.51 4.01 4.43 2d7lA12 GLY 7 HA3 0.00 0.02 0.26 -0.51 4.01 3.78 2d7lA12 ARG 8 H 0.00 0.04 -0.05 -0.55 8.46 7.90 2d7lA12 ARG 8 HA 0.01 0.03 0.37 -0.75 4.34 3.99 2d7lA12 ARG 8 HB2 0.00 -0.04 0.06 -0.04 1.90 1.88 2d7lA12 ARG 8 HB3 0.01 0.14 0.03 -0.04 1.80 1.93 2d7lA12 ARG 8 HG2 0.01 0.00 0.02 -0.04 1.67 1.66 2d7lA12 ARG 8 HG3 0.01 0.03 0.04 -0.04 1.67 1.71 2d7lA12 ARG 8 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 2d7lA12 ARG 8 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 2d7lA12 PRO 9 HA 0.02 0.11 0.46 -0.51 4.44 4.51 2d7lA12 PRO 9 HB2 0.03 0.13 0.01 -0.04 2.28 2.41 2d7lA12 PRO 9 HB3 0.02 0.03 0.13 -0.04 2.02 2.17 2d7lA12 PRO 9 HG2 0.02 -0.01 -0.01 -0.04 2.03 1.99 2d7lA12 PRO 9 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 2d7lA12 PRO 9 HD2 0.01 0.02 0.20 -0.04 3.68 3.86 2d7lA12 PRO 9 HD3 0.01 0.13 0.18 -0.04 3.65 3.94 2d7lA12 LYS 10 H 0.03 0.17 0.17 -0.55 8.42 8.23 2d7lA12 LYS 10 HA 0.02 0.08 0.70 -0.75 4.32 4.36 2d7lA12 LYS 10 HB2 0.04 0.15 0.16 -0.04 1.87 2.17 2d7lA12 LYS 10 HB3 0.05 -0.05 -0.01 -0.04 1.79 1.73 2d7lA12 LYS 10 HG2 0.01 -0.05 -0.00 -0.04 1.46 1.37 2d7lA12 LYS 10 HG3 0.02 0.04 0.01 -0.04 1.46 1.48 2d7lA12 LYS 10 HD2 0.03 0.11 0.03 -0.04 1.69 1.82 2d7lA12 LYS 10 HD3 0.04 -0.06 -0.02 -0.04 1.68 1.60 2d7lA12 LYS 10 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 2d7lA12 LYS 10 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2d7lA12 THR 11 H 0.04 0.13 0.19 -0.55 8.28 8.08 2d7lA12 THR 11 HA 0.09 0.31 0.75 -0.75 4.39 4.78 2d7lA12 THR 11 HB 0.09 0.00 0.11 -0.04 4.32 4.48 2d7lA12 THR 11 HG23 0.05 0.11 -0.33 -0.04 1.22 1.01 2d7lA12 GLY 12 H 0.18 0.28 0.14 -0.55 8.43 8.48 2d7lA12 GLY 12 HA2 0.37 0.32 0.11 -0.51 4.01 4.31 2d7lA12 GLY 12 HA3 0.46 0.10 0.06 -0.51 4.01 4.12 2d7lA12 PHE 13 H 0.01 0.14 -0.23 -0.55 8.34 7.71 2d7lA12 PHE 13 HA -1.45 0.08 0.39 -0.75 4.62 2.88 2d7lA12 PHE 13 HB2 -0.83 0.06 0.04 -0.04 3.15 2.38 2d7lA12 PHE 13 HB3 -0.31 0.02 -0.03 -0.04 3.06 2.70 2d7lA12 PHE 13 HD2 -0.73 0.01 -0.05 -0.04 7.28 6.47 2d7lA12 PHE 13 HE2 0.00 0.04 -0.26 -0.04 7.38 7.12 2d7lA12 PHE 13 HZ 0.03 0.02 -0.03 -0.04 7.32 7.29 2d7lA12 GLN 14 H -0.04 0.16 -0.38 -0.55 8.47 7.66 2d7lA12 GLN 14 HA -0.27 0.05 0.43 -0.75 4.36 3.82 2d7lA12 GLN 14 HB2 -0.01 0.07 0.19 -0.04 2.15 2.36 2d7lA12 GLN 14 HB3 -0.06 0.08 0.07 -0.04 2.02 2.08 2d7lA12 GLN 14 HG2 -0.05 -0.01 -0.01 -0.04 2.40 2.29 2d7lA12 GLN 14 HG3 0.01 -0.12 0.11 -0.04 2.39 2.36 2d7lA12 GLN 14 HE21 0.03 -0.13 -0.02 -0.04 6.97 6.80 2d7lA12 GLN 14 HE22 0.01 0.19 -0.03 -0.04 7.69 7.82 2d7lA12 MET 15 H 0.03 0.39 -0.18 -0.55 8.47 8.16 2d7lA12 MET 15 HA 0.01 0.14 0.52 -0.75 4.52 4.44 2d7lA12 MET 15 HB2 0.32 0.06 0.17 -0.04 2.15 2.67 2d7lA12 MET 15 HB3 0.47 -0.00 -0.03 -0.04 2.03 2.43 2d7lA12 MET 15 HG2 0.12 -0.02 -0.08 -0.04 2.63 2.62 2d7lA12 MET 15 HG3 0.23 -0.05 -0.12 -0.04 2.56 2.58 2d7lA12 MET 15 HE3 0.22 0.01 -0.13 -0.04 2.10 2.17 2d7lA12 TRP 16 H -0.07 0.63 0.07 -0.55 7.97 8.05 2d7lA12 TRP 16 HA -1.33 0.11 0.48 -0.75 4.62 3.11 2d7lA12 TRP 16 HB2 -1.56 0.01 0.09 -0.04 3.23 1.73 2d7lA12 TRP 16 HB3 -0.29 -0.00 0.14 -0.04 3.23 3.03 2d7lA12 TRP 16 HD1 -0.86 0.00 -0.02 -0.04 7.22 6.30 2d7lA12 TRP 16 HE1 0.03 0.02 -0.07 -0.04 10.20 10.14 2d7lA12 TRP 16 HE3 -0.22 0.04 -0.15 -0.04 7.59 7.22 2d7lA12 TRP 16 HZ2 0.06 0.04 -0.12 -0.04 7.44 7.37 2d7lA12 TRP 16 HZ3 0.15 -0.12 0.09 -0.04 7.13 7.21 2d7lA12 TRP 16 HH2 0.11 -0.03 -0.03 -0.04 7.19 7.19 2d7lA12 LEU 17 H -0.15 0.63 0.00 -0.55 8.37 8.31 2d7lA12 LEU 17 HA -0.32 -0.01 0.41 -0.75 4.35 3.67 2d7lA12 LEU 17 HB2 -1.21 0.01 0.15 -0.04 1.64 0.55 2d7lA12 LEU 17 HB3 -0.57 0.07 0.14 -0.04 1.64 1.24 2d7lA12 LEU 17 HG -0.28 -0.02 -0.16 -0.04 1.64 1.15 2d7lA12 LEU 17 HD13 0.03 -0.02 0.05 -0.04 0.93 0.95 2d7lA12 LEU 17 HD23 -0.53 -0.01 -0.09 -0.04 0.89 0.22 2d7lA12 GLU 18 H -0.28 0.34 -0.52 -0.55 8.60 7.59 2d7lA12 GLU 18 HA -0.19 0.03 0.54 -0.75 4.29 3.91 2d7lA12 GLU 18 HB2 -0.11 -0.05 0.14 -0.04 2.09 2.02 2d7lA12 GLU 18 HB3 -0.15 0.13 0.15 -0.04 1.99 2.08 2d7lA12 GLU 18 HG2 -0.11 0.12 0.17 -0.04 2.34 2.47 2d7lA12 GLU 18 HG3 -0.10 -0.02 -0.35 -0.04 2.34 1.84 2d7lA12 GLU 19 H -0.44 0.24 -0.59 -0.55 8.60 7.26 2d7lA12 GLU 19 HA -0.18 0.15 0.86 -0.75 4.29 4.36 2d7lA12 GLU 19 HB2 -0.51 0.06 0.24 -0.04 2.09 1.85 2d7lA12 GLU 19 HB3 -0.16 -0.08 0.10 -0.04 1.99 1.81 2d7lA12 GLU 19 HG2 -0.03 0.14 -0.02 -0.04 2.34 2.39 2d7lA12 GLU 19 HG3 0.21 -0.08 0.01 -0.04 2.34 2.44 2d7lA12 ASN 20 H -0.73 0.27 -0.02 -0.55 8.53 7.50 2d7lA12 ASN 20 HA -0.49 0.18 0.93 -0.75 4.76 4.63 2d7lA12 ASN 20 HB2 -2.40 0.05 0.01 -0.04 2.88 0.50 2d7lA12 ASN 20 HB3 -1.02 -0.06 -0.01 -0.04 2.79 1.66 2d7lA12 ASN 20 HD21 -1.60 0.31 -0.08 -0.04 7.03 5.61 2d7lA12 ASN 20 HD22 -1.18 -0.04 -0.09 -0.04 7.74 6.39 2d7lA12 ARG 21 H -0.43 0.49 0.11 -0.55 8.46 8.07 2d7lA12 ARG 21 HA -0.13 0.00 0.40 -0.75 4.34 3.86 2d7lA12 ARG 21 HB2 -0.08 -0.04 0.01 -0.04 1.90 1.75 2d7lA12 ARG 21 HB3 -0.16 0.16 0.20 -0.04 1.80 1.96 2d7lA12 ARG 21 HG2 -0.22 -0.01 -0.01 -0.04 1.67 1.39 2d7lA12 ARG 21 HG3 -0.13 -0.09 -0.05 -0.04 1.67 1.37 2d7lA12 ARG 21 HD2 -0.12 -0.04 0.02 -0.04 3.22 3.04 2d7lA12 ARG 21 HD3 -0.12 0.13 0.11 -0.04 3.22 3.30 2d7lA12 SER 22 H -0.17 0.18 -0.46 -0.55 8.46 7.47 2d7lA12 SER 22 HA -0.07 0.07 0.38 -0.75 4.49 4.11 2d7lA12 SER 22 HB2 -0.06 0.02 0.01 -0.04 3.95 3.87 2d7lA12 SER 22 HB3 -0.08 0.05 0.02 -0.04 3.93 3.87 2d7lA12 ASN 23 H -0.16 0.25 -0.29 -0.55 8.53 7.78 2d7lA12 ASN 23 HA -0.07 0.05 0.47 -0.75 4.76 4.45 2d7lA12 ASN 23 HB2 -0.16 0.12 0.19 -0.04 2.88 2.98 2d7lA12 ASN 23 HB3 -0.06 -0.03 0.03 -0.04 2.79 2.69 2d7lA12 ASN 23 HD21 -0.03 0.01 0.01 -0.04 7.03 6.97 2d7lA12 ASN 23 HD22 -0.04 -0.01 0.04 -0.04 7.74 7.70 2d7lA12 ILE 24 H -0.11 0.47 -0.24 -0.55 8.25 7.82 2d7lA12 ILE 24 HA -0.07 0.06 0.49 -0.75 4.18 3.91 2d7lA12 ILE 24 HB 0.01 0.13 0.10 -0.04 1.89 2.08 2d7lA12 ILE 24 HG12 0.07 -0.03 -0.08 -0.04 1.49 1.40 2d7lA12 ILE 24 HG13 -0.12 0.22 -0.16 -0.04 1.21 1.11 2d7lA12 ILE 24 HG23 -0.00 -0.02 0.00 -0.04 0.93 0.87 2d7lA12 ILE 24 HD13 0.11 -0.04 -0.06 -0.04 0.88 0.86 2d7lA12 LEU 25 H -0.08 0.40 -0.18 -0.55 8.37 7.97 2d7lA12 LEU 25 HA -0.16 0.29 0.45 -0.75 4.35 4.18 2d7lA12 LEU 25 HB2 -0.05 0.03 0.13 -0.04 1.64 1.72 2d7lA12 LEU 25 HB3 -0.03 0.00 -0.04 -0.04 1.64 1.53 2d7lA12 LEU 25 HG 0.00 0.17 0.04 -0.04 1.64 1.81 2d7lA12 LEU 25 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.76 2d7lA12 LEU 25 HD23 0.12 0.01 0.00 -0.04 0.89 0.98 2d7lA12 SER 26 H -0.07 0.51 -0.07 -0.55 8.46 8.29 2d7lA12 SER 26 HA -0.05 0.00 0.27 -0.75 4.49 3.97 2d7lA12 SER 26 HB2 -0.04 0.04 0.12 -0.04 3.95 4.03 2d7lA12 SER 26 HB3 -0.05 0.07 0.05 -0.04 3.93 3.96 2d7lA12 ASP 27 H -0.09 0.11 -0.82 -0.55 8.40 7.05 2d7lA12 ASP 27 HA -0.06 0.10 0.69 -0.75 4.63 4.61 2d7lA12 ASP 27 HB2 -0.05 0.01 0.02 -0.04 2.71 2.65 2d7lA12 ASP 27 HB3 -0.10 0.06 0.02 -0.04 2.70 2.64 2d7lA12 ASN 28 H -0.20 0.29 -0.14 -0.55 8.53 7.94 2d7lA12 ASN 28 HA -0.15 0.15 0.97 -0.75 4.76 4.98 2d7lA12 ASN 28 HB2 -0.83 0.08 0.24 -0.04 2.88 2.32 2d7lA12 ASN 28 HB3 -0.43 -0.13 0.10 -0.04 2.79 2.29 2d7lA12 ASN 28 HD21 -0.32 0.21 0.09 -0.04 7.03 6.97 2d7lA12 ASN 28 HD22 -0.13 -0.04 -0.05 -0.04 7.74 7.48 2d7lA12 PRO 29 HA -0.03 0.11 0.41 -0.51 4.44 4.42 2d7lA12 PRO 29 HB2 -0.01 -0.02 -0.05 -0.04 2.28 2.16 2d7lA12 PRO 29 HB3 -0.03 0.06 0.02 -0.04 2.02 2.04 2d7lA12 PRO 29 HG2 -0.02 -0.05 0.01 -0.04 2.03 1.93 2d7lA12 PRO 29 HG3 -0.03 0.06 0.00 -0.04 2.03 2.02 2d7lA12 PRO 29 HD2 -0.06 0.05 0.18 -0.04 3.68 3.81 2d7lA12 PRO 29 HD3 -0.07 0.30 -0.26 -0.04 3.65 3.59 2d7lA12 ASP 30 H -0.02 0.11 -0.32 -0.55 8.40 7.63 2d7lA12 ASP 30 HA 0.06 0.05 0.28 -0.75 4.63 4.27 2d7lA12 ASP 30 HB2 0.10 0.00 -0.00 -0.04 2.71 2.77 2d7lA12 ASP 30 HB3 0.15 -0.04 -0.04 -0.04 2.70 2.73 2d7lA12 PHE 31 H 0.19 0.27 -0.58 -0.55 8.34 7.66 2d7lA12 PHE 31 HA 0.00 -0.14 0.38 -0.75 4.62 4.11 2d7lA12 PHE 31 HB2 -0.01 0.21 0.10 -0.04 3.15 3.41 2d7lA12 PHE 31 HB3 -0.01 -0.09 -0.09 -0.04 3.06 2.83 2d7lA12 PHE 31 HD2 0.01 -0.09 -0.15 -0.04 7.28 7.00 2d7lA12 PHE 31 HE2 0.03 -0.06 -0.02 -0.04 7.38 7.29 2d7lA12 PHE 31 HZ 0.03 -0.03 -0.02 -0.04 7.32 7.26 2d7lA12 SER 32 H 0.05 0.01 0.34 -0.55 8.46 8.32 2d7lA12 SER 32 HA 0.05 0.26 0.89 -0.75 4.49 4.94 2d7lA12 SER 32 HB2 0.02 -0.06 0.11 -0.04 3.95 3.98 2d7lA12 SER 32 HB3 0.02 -0.04 0.10 -0.04 3.93 3.96 2d7lA12 ASP 33 H -0.03 -0.01 0.18 -0.55 8.40 8.00 2d7lA12 ASP 33 HA -0.02 0.30 0.99 -0.75 4.63 5.14 2d7lA12 ASP 33 HB2 -0.03 0.11 0.01 -0.04 2.71 2.75 2d7lA12 ASP 33 HB3 -0.06 -0.15 0.07 -0.04 2.70 2.52 2d7lA12 GLU 34 H -0.03 0.29 0.15 -0.55 8.60 8.46 2d7lA12 GLU 34 HA -0.04 0.12 0.36 -0.75 4.29 3.97 2d7lA12 GLU 34 HB2 -0.03 0.09 0.14 -0.04 2.09 2.25 2d7lA12 GLU 34 HB3 -0.03 0.02 0.02 -0.04 1.99 1.96 2d7lA12 GLU 34 HG2 -0.03 -0.03 -0.05 -0.04 2.34 2.19 2d7lA12 GLU 34 HG3 -0.04 0.02 0.03 -0.04 2.34 2.31 2d7lA12 ALA 35 H -0.05 0.11 -0.27 -0.55 8.40 7.64 2d7lA12 ALA 35 HA -0.04 0.09 0.36 -0.75 4.34 4.00 2d7lA12 ALA 35 HB3 -0.05 0.03 0.04 -0.04 1.41 1.39 2d7lA12 ASP 36 H -0.18 0.24 -0.30 -0.55 8.40 7.62 2d7lA12 ASP 36 HA -0.30 0.11 0.56 -0.75 4.63 4.25 2d7lA12 ASP 36 HB2 -0.42 0.03 0.15 -0.04 2.71 2.42 2d7lA12 ASP 36 HB3 -1.16 0.05 -0.00 -0.04 2.70 1.55 2d7lA12 ILE 37 H -0.22 0.26 -0.18 -0.55 8.25 7.56 2d7lA12 ILE 37 HA 0.07 0.10 0.46 -0.75 4.18 4.07 2d7lA12 ILE 37 HB -0.02 0.03 0.12 -0.04 1.89 1.99 2d7lA12 ILE 37 HG12 0.29 0.06 -0.08 -0.04 1.49 1.73 2d7lA12 ILE 37 HG13 -0.04 0.08 -0.13 -0.04 1.21 1.08 2d7lA12 ILE 37 HG23 0.06 -0.01 0.03 -0.04 0.93 0.97 2d7lA12 ILE 37 HD13 0.03 0.00 -0.19 -0.04 0.88 0.68 2d7lA12 ILE 38 H -0.03 0.52 -0.23 -0.55 8.25 7.96 2d7lA12 ILE 38 HA 0.25 0.04 0.53 -0.75 4.18 4.26 2d7lA12 ILE 38 HB 0.04 0.09 0.12 -0.04 1.89 2.10 2d7lA12 ILE 38 HG12 0.09 -0.03 -0.04 -0.04 1.49 1.47 2d7lA12 ILE 38 HG13 0.02 0.13 0.01 -0.04 1.21 1.33 2d7lA12 ILE 38 HG23 0.21 -0.02 -0.13 -0.04 0.93 0.96 2d7lA12 ILE 38 HD13 0.02 -0.03 -0.13 -0.04 0.88 0.70 2d7lA12 LYS 39 H -0.01 0.41 -0.05 -0.55 8.42 8.22 2d7lA12 LYS 39 HA 0.02 0.02 0.32 -0.75 4.32 3.92 2d7lA12 LYS 39 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.92 2d7lA12 LYS 39 HB3 -0.05 0.12 0.20 -0.04 1.79 2.02 2d7lA12 LYS 39 HG2 -0.07 0.22 -0.01 -0.04 1.46 1.57 2d7lA12 LYS 39 HG3 0.04 -0.03 -0.29 -0.04 1.46 1.14 2d7lA12 LYS 39 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.60 2d7lA12 LYS 39 HD3 -0.13 -0.05 0.08 -0.04 1.68 1.53 2d7lA12 LYS 39 HE2 -0.08 -0.05 0.01 -0.04 2.99 2.82 2d7lA12 LYS 39 HE3 -0.20 0.12 0.04 -0.04 2.99 2.90 2d7lA12 GLU 40 H 0.11 0.13 -0.93 -0.55 8.60 7.36 2d7lA12 GLU 40 HA 0.16 0.14 0.73 -0.75 4.29 4.57 2d7lA12 GLU 40 HB2 0.41 0.08 0.04 -0.04 2.09 2.58 2d7lA12 GLU 40 HB3 0.39 0.06 0.11 -0.04 1.99 2.51 2d7lA12 GLU 40 HG2 0.22 0.02 0.01 -0.04 2.34 2.54 2d7lA12 GLU 40 HG3 0.23 0.05 -0.02 -0.04 2.34 2.56 2d7lA12 GLY 41 H 0.31 0.56 0.12 -0.55 8.43 8.87 2d7lA12 GLY 41 HA2 0.79 -0.00 0.37 -0.51 4.01 4.66 2d7lA12 GLY 41 HA3 0.69 0.08 0.39 -0.51 4.01 4.67 2d7lA12 MET 42 H 0.20 0.64 -0.47 -0.55 8.47 8.30 2d7lA12 MET 42 HA -0.42 -0.00 0.43 -0.75 4.52 3.77 2d7lA12 MET 42 HB2 -0.06 0.14 -0.05 -0.04 2.15 2.13 2d7lA12 MET 42 HB3 -0.21 -0.02 -0.02 -0.04 2.03 1.74 2d7lA12 MET 42 HG2 -0.28 -0.03 -0.04 -0.04 2.63 2.24 2d7lA12 MET 42 HG3 -0.13 -0.01 -0.13 -0.04 2.56 2.25 2d7lA12 MET 42 HE3 -0.15 0.00 -0.06 -0.04 2.10 1.85 2d7lA12 ILE 43 H 0.07 0.50 -0.25 -0.55 8.25 8.02 2d7lA12 ILE 43 HA -0.02 0.07 0.53 -0.75 4.18 4.01 2d7lA12 ILE 43 HB 0.09 0.09 0.19 -0.04 1.89 2.22 2d7lA12 ILE 43 HG12 0.02 -0.07 0.06 -0.04 1.49 1.46 2d7lA12 ILE 43 HG13 0.05 0.23 0.23 -0.04 1.21 1.68 2d7lA12 ILE 43 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.86 2d7lA12 ILE 43 HD13 0.06 -0.03 0.07 -0.04 0.88 0.94 2d7lA12 ARG 44 H 0.10 0.46 -0.06 -0.55 8.46 8.40 2d7lA12 ARG 44 HA 0.02 0.11 0.52 -0.75 4.34 4.24 2d7lA12 ARG 44 HB2 0.45 0.04 0.03 -0.04 1.90 2.38 2d7lA12 ARG 44 HB3 0.36 -0.02 -0.01 -0.04 1.80 2.09 2d7lA12 ARG 44 HG2 0.16 0.01 -0.02 -0.04 1.67 1.78 2d7lA12 ARG 44 HG3 0.18 0.01 -0.06 -0.04 1.67 1.76 2d7lA12 ARG 44 HD2 0.35 -0.02 -0.09 -0.04 3.22 3.42 2d7lA12 ARG 44 HD3 0.30 -0.01 -0.06 -0.04 3.22 3.41 2d7lA12 PHE 45 H -0.21 0.34 -0.34 -0.55 8.34 7.58 2d7lA12 PHE 45 HA -0.98 0.05 0.55 -0.75 4.62 3.49 2d7lA12 PHE 45 HB2 -0.94 0.15 0.11 -0.04 3.15 2.43 2d7lA12 PHE 45 HB3 -0.47 0.03 0.07 -0.04 3.06 2.64 2d7lA12 PHE 45 HD2 -0.97 0.05 -0.11 -0.04 7.28 6.21 2d7lA12 PHE 45 HE2 -0.11 0.02 -0.11 -0.04 7.38 7.15 2d7lA12 PHE 45 HZ 0.15 -0.11 -0.23 -0.04 7.32 7.09 2d7lA12 ARG 46 H -0.13 0.31 -0.32 -0.55 8.46 7.77 2d7lA12 ARG 46 HA -0.13 0.05 0.52 -0.75 4.34 4.02 2d7lA12 ARG 46 HB2 -0.07 -0.06 0.07 -0.04 1.90 1.80 2d7lA12 ARG 46 HB3 -0.08 0.08 0.15 -0.04 1.80 1.90 2d7lA12 ARG 46 HG2 -0.06 0.07 0.34 -0.04 1.67 1.97 2d7lA12 ARG 46 HG3 -0.06 0.03 -0.11 -0.04 1.67 1.49 2d7lA12 ARG 46 HD2 -0.05 -0.04 -0.00 -0.04 3.22 3.09 2d7lA12 ARG 46 HD3 -0.03 -0.04 0.04 -0.04 3.22 3.15 2d7lA12 VAL 47 H -0.12 0.18 -0.35 -0.55 8.24 7.40 2d7lA12 VAL 47 HA -0.06 0.10 0.56 -0.75 4.13 3.97 2d7lA12 VAL 47 HB -0.03 -0.06 0.07 -0.04 2.12 2.06 2d7lA12 VAL 47 HG13 -0.02 0.02 0.02 -0.04 0.97 0.94 2d7lA12 VAL 47 HG23 -0.03 -0.04 -0.03 -0.04 0.95 0.81 2d7lA12 LEU 48 H -0.23 0.05 -0.65 -0.55 8.37 6.99 2d7lA12 LEU 48 HA -0.08 -0.02 0.29 -0.75 4.35 3.79 2d7lA12 LEU 48 HB2 -0.47 0.31 -0.04 -0.04 1.64 1.40 2d7lA12 LEU 48 HB3 -0.19 -0.17 -0.09 -0.04 1.64 1.15 2d7lA12 LEU 48 HG -0.42 0.36 0.17 -0.04 1.64 1.70 2d7lA12 LEU 48 HD13 -0.95 -0.01 -0.04 -0.04 0.93 -0.11 2d7lA12 LEU 48 HD23 0.14 -0.04 0.04 -0.04 0.89 0.98 2d7lA12 SER 49 H -0.02 0.06 0.17 -0.55 8.46 8.13 2d7lA12 SER 49 HA -0.03 0.20 0.52 -0.75 4.49 4.42 2d7lA12 SER 49 HB2 0.00 0.13 0.19 -0.04 3.95 4.23 2d7lA12 SER 49 HB3 -0.01 -0.26 0.19 -0.04 3.93 3.81 2d7lA12 THR 50 H -0.03 0.24 0.20 -0.55 8.28 8.14 2d7lA12 THR 50 HA -0.05 0.13 0.32 -0.75 4.39 4.03 2d7lA12 THR 50 HB -0.02 -0.03 0.03 -0.04 4.32 4.26 2d7lA12 THR 50 HG23 -0.02 0.01 0.05 -0.04 1.22 1.22 2d7lA12 GLU 51 H -0.03 -0.05 -0.74 -0.55 8.60 7.23 2d7lA12 GLU 51 HA -0.03 0.13 0.56 -0.75 4.29 4.20 2d7lA12 GLU 51 HB2 -0.02 -0.07 0.07 -0.04 2.09 2.03 2d7lA12 GLU 51 HB3 -0.04 0.04 -0.04 -0.04 1.99 1.91 2d7lA12 GLU 51 HG2 -0.02 0.05 -0.02 -0.04 2.34 2.31 2d7lA12 GLU 51 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.20 2d7lA12 GLU 52 H -0.02 0.04 0.04 -0.55 8.60 8.11 2d7lA12 GLU 52 HA -0.06 0.03 0.37 -0.75 4.29 3.88 2d7lA12 GLU 52 HB2 0.01 -0.02 0.20 -0.04 2.09 2.24 2d7lA12 GLU 52 HB3 0.19 0.05 -0.00 -0.04 1.99 2.18 2d7lA12 GLU 52 HG2 0.13 0.04 0.08 -0.04 2.34 2.55 2d7lA12 GLU 52 HG3 0.03 -0.03 0.11 -0.04 2.34 2.41 2d7lA12 ARG 53 H -0.07 0.55 -0.42 -0.55 8.46 7.96 2d7lA12 ARG 53 HA -0.28 0.01 0.32 -0.75 4.34 3.64 2d7lA12 ARG 53 HB2 -0.08 0.02 0.00 -0.04 1.90 1.80 2d7lA12 ARG 53 HB3 -0.17 -0.01 -0.04 -0.04 1.80 1.53 2d7lA12 ARG 53 HG2 -0.37 0.03 -0.16 -0.04 1.67 1.13 2d7lA12 ARG 53 HG3 -0.14 0.10 -0.56 -0.04 1.67 1.03 2d7lA12 ARG 53 HD2 -0.16 -0.08 -0.05 -0.04 3.22 2.89 2d7lA12 ARG 53 HD3 -0.17 0.25 -0.19 -0.04 3.22 3.07 2d7lA12 LYS 54 H -0.02 0.38 -0.10 -0.55 8.42 8.12 2d7lA12 LYS 54 HA 0.05 -0.01 0.36 -0.75 4.32 3.96 2d7lA12 LYS 54 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 2d7lA12 LYS 54 HB3 0.00 0.02 0.15 -0.04 1.79 1.93 2d7lA12 LYS 54 HG2 -0.02 0.25 0.37 -0.04 1.46 2.02 2d7lA12 LYS 54 HG3 -0.02 0.09 0.07 -0.04 1.46 1.56 2d7lA12 LYS 54 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 2d7lA12 LYS 54 HD3 -0.02 -0.08 0.02 -0.04 1.68 1.56 2d7lA12 LYS 54 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.85 2d7lA12 LYS 54 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.84 2d7lA12 VAL 55 H -0.02 0.63 -0.41 -0.55 8.24 7.90 2d7lA12 VAL 55 HA -0.05 0.03 0.41 -0.75 4.13 3.77 2d7lA12 VAL 55 HB -0.23 0.09 0.21 -0.04 2.12 2.15 2d7lA12 VAL 55 HG13 -0.32 -0.02 -0.12 -0.04 0.97 0.47 2d7lA12 VAL 55 HG23 -0.09 -0.06 -0.16 -0.04 0.95 0.60 2d7lA12 TRP 56 H 0.08 0.80 0.14 -0.55 7.97 8.44 2d7lA12 TRP 56 HA 0.15 0.01 0.43 -0.75 4.62 4.46 2d7lA12 TRP 56 HB2 0.20 0.16 0.18 -0.04 3.23 3.74 2d7lA12 TRP 56 HB3 0.41 -0.05 0.09 -0.04 3.23 3.64 2d7lA12 TRP 56 HD1 -0.03 0.06 -0.10 -0.04 7.22 7.11 2d7lA12 TRP 56 HE1 0.35 -0.02 -0.00 -0.04 10.20 10.49 2d7lA12 TRP 56 HE3 0.20 -0.08 0.02 -0.04 7.59 7.69 2d7lA12 TRP 56 HZ2 0.19 0.02 -0.02 -0.04 7.44 7.59 2d7lA12 TRP 56 HZ3 0.09 0.04 -0.11 -0.04 7.13 7.11 2d7lA12 TRP 56 HH2 0.06 0.05 -0.03 -0.04 7.19 7.22 2d7lA12 ALA 57 H 0.28 0.62 -0.34 -0.55 8.40 8.41 2d7lA12 ALA 57 HA 0.25 -0.24 0.53 -0.75 4.34 4.12 2d7lA12 ALA 57 HB3 0.16 0.04 0.10 -0.04 1.41 1.67 2d7lA12 ASN 58 H 0.11 0.53 -0.42 -0.55 8.53 8.21 2d7lA12 ASN 58 HA 0.06 0.07 0.73 -0.75 4.76 4.87 2d7lA12 ASN 58 HB2 0.01 0.20 0.27 -0.04 2.88 3.32 2d7lA12 ASN 58 HB3 0.01 -0.07 0.05 -0.04 2.79 2.74 2d7lA12 ASN 58 HD21 0.01 0.14 -0.08 -0.04 7.03 7.06 2d7lA12 ASN 58 HD22 0.02 -0.11 -0.02 -0.04 7.74 7.58 2d7lA12 LYS 59 H 0.11 0.35 -0.05 -0.55 8.42 8.28 2d7lA12 LYS 59 HA 0.04 0.09 0.47 -0.75 4.32 4.17 2d7lA12 LYS 59 HB2 0.26 0.03 0.17 -0.04 1.87 2.29 2d7lA12 LYS 59 HB3 0.11 0.01 -0.01 -0.04 1.79 1.86 2d7lA12 LYS 59 HG2 -0.08 0.00 -0.03 -0.04 1.46 1.31 2d7lA12 LYS 59 HG3 -0.08 0.19 -0.05 -0.04 1.46 1.48 2d7lA12 LYS 59 HD2 -0.70 -0.07 -0.07 -0.04 1.69 0.81 2d7lA12 LYS 59 HD3 -0.16 0.02 -0.03 -0.04 1.68 1.46 2d7lA12 LYS 59 HE2 -0.45 -0.03 -0.09 -0.04 2.99 2.38 2d7lA12 LYS 59 HE3 -0.77 -0.01 -0.05 -0.04 2.99 2.12 2d7lA12 ALA 60 H 0.20 0.41 -0.09 -0.55 8.40 8.37 2d7lA12 ALA 60 HA 0.11 0.10 0.26 -0.75 4.34 4.06 2d7lA12 ALA 60 HB3 0.13 0.00 -0.37 -0.04 1.41 1.13 2d7lA12 LYS 61 H 0.09 0.05 -0.84 -0.55 8.42 7.16 2d7lA12 LYS 61 HA 0.05 0.10 0.39 -0.75 4.32 4.11 2d7lA12 LYS 61 HB2 0.06 0.05 0.17 -0.04 1.87 2.11 2d7lA12 LYS 61 HB3 0.04 -0.02 -0.01 -0.04 1.79 1.76 2d7lA12 LYS 61 HG2 0.05 -0.05 0.03 -0.04 1.46 1.45 2d7lA12 LYS 61 HG3 0.08 -0.02 0.06 -0.04 1.46 1.53 2d7lA12 LYS 61 HD2 0.07 -0.09 0.06 -0.04 1.69 1.69 2d7lA12 LYS 61 HD3 0.06 -0.03 0.13 -0.04 1.68 1.79 2d7lA12 LYS 61 HE2 0.04 -0.02 0.01 -0.04 2.99 2.97 2d7lA12 LYS 61 HE3 0.04 -0.05 0.00 -0.04 2.99 2.94 2d7lA12 GLY 62 H 0.04 0.47 0.02 -0.55 8.43 8.41 2d7lA12 GLY 62 HA2 0.02 -0.03 0.32 -0.51 4.01 3.82 2d7lA12 GLY 62 HA3 0.03 0.03 0.32 -0.51 4.01 3.88 2d7lA12 GLU 63 H 0.05 0.13 -1.20 -0.55 8.60 7.02 2d7lA12 GLU 63 HA 0.03 0.11 0.69 -0.75 4.29 4.36 2d7lA12 GLU 63 HB2 0.05 0.09 0.04 -0.04 2.09 2.24 2d7lA12 GLU 63 HB3 0.04 -0.07 0.16 -0.04 1.99 2.08 2d7lA12 GLU 63 HG2 0.05 -0.07 -0.03 -0.04 2.34 2.24 2d7lA12 GLU 63 HG3 0.03 -0.01 -0.02 -0.04 2.34 2.30 2d7lA12 THR 64 H 0.02 0.28 -0.33 -0.55 8.28 7.71 2d7lA12 THR 64 HA 0.02 0.12 0.91 -0.75 4.39 4.69 2d7lA12 THR 64 HB 0.02 -0.06 0.02 -0.04 4.32 4.26 2d7lA12 THR 64 HG23 0.03 -0.01 -0.00 -0.04 1.22 1.20 2d7lA12 ALA 65 H 0.02 0.10 0.14 -0.55 8.40 8.11 2d7lA12 ALA 65 HA 0.01 0.06 0.46 -0.75 4.34 4.12 2d7lA12 ALA 65 HB3 0.01 0.00 0.14 -0.04 1.41 1.52 2d7lA12 SER 66 H 0.01 0.34 0.36 -0.55 8.46 8.62 2d7lA12 SER 66 HA 0.01 0.05 0.42 -0.75 4.49 4.22 2d7lA12 SER 66 HB2 0.01 -0.25 0.15 -0.04 3.95 3.82 2d7lA12 SER 66 HB3 0.01 0.20 -0.22 -0.04 3.93 3.88 2d7lA12 GLU 67 H 0.01 -0.02 0.17 -0.55 8.60 8.22 2d7lA12 GLU 67 HA 0.01 0.25 0.99 -0.75 4.29 4.78 2d7lA12 GLU 67 HB2 0.00 0.04 0.07 -0.04 2.09 2.16 2d7lA12 GLU 67 HB3 0.01 0.01 -0.02 -0.04 1.99 1.94 2d7lA12 GLU 67 HG2 0.01 -0.04 0.04 -0.04 2.34 2.30 2d7lA12 GLU 67 HG3 0.01 0.02 -0.04 -0.04 2.34 2.29 2d7lA12 GLY 68 H 0.01 -0.14 0.08 -0.55 8.43 7.84 2d7lA12 GLY 68 HA2 0.01 -0.02 0.38 -0.51 4.01 3.87 2d7lA12 GLY 68 HA3 0.01 0.27 0.92 -0.51 4.01 4.70 2d7lA12 THR 69 H 0.01 0.16 0.17 -0.55 8.28 8.06 2d7lA12 THR 69 HA 0.00 0.20 0.97 -0.75 4.39 4.82 2d7lA12 THR 69 HB 0.01 -0.01 0.06 -0.04 4.32 4.33 2d7lA12 THR 69 HG23 0.00 0.02 -0.00 -0.04 1.22 1.20 2d7lA12 GLU 70 H 0.00 0.18 0.17 -0.55 8.60 8.42 2d7lA12 GLU 70 HA 0.00 0.15 0.94 -0.75 4.29 4.63 2d7lA12 GLU 70 HB2 0.00 0.01 -0.01 -0.04 2.09 2.04 2d7lA12 GLU 70 HB3 0.00 0.00 0.09 -0.04 1.99 2.04 2d7lA12 GLU 70 HG2 0.00 -0.03 0.02 -0.04 2.34 2.30 2d7lA12 GLU 70 HG3 0.00 0.34 -0.06 -0.04 2.34 2.58 2d7lA12 ALA 71 H 0.00 0.10 0.16 -0.55 8.40 8.11 2d7lA12 ALA 71 HA 0.00 0.14 0.57 -0.75 4.34 4.29 2d7lA12 ALA 71 HB3 0.00 0.00 0.06 -0.04 1.41 1.44 2d7lA12 LYS 72 H 0.00 0.14 0.05 -0.55 8.42 8.05 2d7lA12 LYS 72 HA 0.00 0.21 0.92 -0.75 4.32 4.70 2d7lA12 LYS 72 HB2 0.00 0.02 -0.05 -0.04 1.87 1.80 2d7lA12 LYS 72 HB3 0.00 -0.04 0.20 -0.04 1.79 1.91 2d7lA12 LYS 72 HG2 0.00 -0.05 0.01 -0.04 1.46 1.38 2d7lA12 LYS 72 HG3 0.00 0.15 -0.07 -0.04 1.46 1.50 2d7lA12 LYS 72 HD2 0.00 0.06 0.05 -0.04 1.69 1.76 2d7lA12 LYS 72 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 2d7lA12 LYS 72 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 2d7lA12 LYS 72 HE3 0.00 0.04 -0.03 -0.04 2.99 2.96 2d7lA12 LYS 73 H 0.00 0.14 -0.06 -0.55 8.42 7.94 2d7lA12 LYS 73 HA 0.00 0.00 0.41 -0.75 4.32 3.99 2d7lA12 LYS 73 HB2 0.00 0.07 0.07 -0.04 1.87 1.97 2d7lA12 LYS 73 HB3 0.00 -0.02 0.11 -0.04 1.79 1.84 2d7lA12 LYS 73 HG2 0.00 -0.03 0.02 -0.04 1.46 1.42 2d7lA12 LYS 73 HG3 0.00 -0.01 -0.00 -0.04 1.46 1.41 2d7lA12 LYS 73 HD2 0.00 0.05 0.01 -0.04 1.69 1.71 2d7lA12 LYS 73 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 2d7lA12 LYS 73 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 2d7lA12 LYS 73 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.93 2d7lA12 ARG 74 H 0.00 0.02 0.16 -0.55 8.46 8.10 2d7lA12 ARG 74 HA 0.00 0.09 0.38 -0.75 4.34 4.06 2d7lA12 ARG 74 HB2 0.00 0.02 0.15 -0.04 1.90 2.03 2d7lA12 ARG 74 HB3 0.00 -0.19 0.11 -0.04 1.80 1.69 2d7lA12 ARG 74 HG2 0.00 0.01 0.08 -0.04 1.67 1.72 2d7lA12 ARG 74 HG3 0.00 0.04 0.11 -0.04 1.67 1.78 2d7lA12 ARG 74 HD2 0.00 -0.01 0.10 -0.04 3.22 3.27 2d7lA12 ARG 74 HD3 0.00 0.03 0.05 -0.04 3.22 3.26 2d7lA12 LYS 75 H 0.00 0.09 0.17 -0.55 8.42 8.12 2d7lA12 LYS 75 HA 0.00 0.24 0.66 -0.75 4.32 4.47 2d7lA12 LYS 75 HB2 0.00 0.02 0.13 -0.04 1.87 1.99 2d7lA12 LYS 75 HB3 0.00 0.03 0.08 -0.04 1.79 1.86 2d7lA12 LYS 75 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 2d7lA12 LYS 75 HG3 0.00 -0.11 0.06 -0.04 1.46 1.37 2d7lA12 LYS 75 HD2 0.00 -0.05 -0.15 -0.04 1.69 1.45 2d7lA12 LYS 75 HD3 0.00 0.05 -0.42 -0.04 1.68 1.27 2d7lA12 LYS 75 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2d7lA12 LYS 75 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 2d7lA12 SER 76 H 0.00 -0.11 -0.32 -0.55 8.46 7.48 2d7lA12 SER 76 HA 0.00 -0.02 0.27 -0.75 4.49 3.99 2d7lA12 SER 76 HB2 0.00 -0.06 0.05 -0.04 3.95 3.89 2d7lA12 SER 76 HB3 0.00 0.06 -0.11 -0.04 3.93 3.84 2d7lA12 GLY 77 H 0.00 0.04 0.00 -0.55 8.43 7.92 2d7lA12 GLY 77 HA2 0.00 0.14 0.52 -0.51 4.01 4.16 2d7lA12 GLY 77 HA3 0.00 0.06 0.35 -0.51 4.01 3.91 2d7lA12 PRO 78 HA 0.00 0.04 0.46 -0.51 4.44 4.43 2d7lA12 PRO 78 HB2 0.00 0.04 -0.06 -0.04 2.28 2.22 2d7lA12 PRO 78 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 2d7lA12 PRO 78 HG2 0.00 -0.05 0.10 -0.04 2.03 2.04 2d7lA12 PRO 78 HG3 0.00 0.09 0.03 -0.04 2.03 2.11 2d7lA12 PRO 78 HD2 0.00 0.18 0.06 -0.04 3.68 3.88 2d7lA12 PRO 78 HD3 0.00 0.07 -0.01 -0.04 3.65 3.67 2d7lA12 SER 79 H 0.00 0.14 0.18 -0.55 8.46 8.24 2d7lA12 SER 79 HA 0.00 0.02 0.37 -0.75 4.49 4.12 2d7lA12 SER 79 HB2 0.00 -0.02 0.17 -0.04 3.95 4.06 2d7lA12 SER 79 HB3 0.00 0.03 0.00 -0.04 3.93 3.93 2d7lA12 SER 80 H 0.00 0.14 0.23 -0.55 8.46 8.28 2d7lA12 SER 80 HA -0.00 -0.00 0.34 -0.75 4.49 4.07 2d7lA12 SER 80 HB2 -0.00 -0.06 -0.09 -0.04 3.95 3.76 2d7lA12 SER 80 HB3 -0.00 0.11 0.11 -0.04 3.93 4.11 2d7lA12 GLY 81 H -0.00 0.39 -0.38 -0.55 8.43 7.90 2d7lA12 GLY 81 HA2 -0.00 0.22 0.52 -0.51 4.01 4.24 2d7lA12 GLY 81 HA3 -0.00 -0.02 0.00 -0.51 4.01 3.48