============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 12 1.000 -14.037 0.674 0.371 -99.200 -91.000 PHE 19 1.000 -26.703 0.672 1.389 -99.200 -91.000 TYR 24 0.840 -32.551 6.643 0.499 -99.200 -91.000 HIS 27 0.900 -26.302 10.970 0.400 -99.200 -91.000 HIS 28 0.900 -22.512 3.249 2.791 -99.200 -91.000 TYR 31 0.840 -23.356 12.459 1.908 -99.200 -91.000 HIS 33 0.900 -17.603 2.870 1.863 -99.200 -91.000 HIS 35 0.900 -7.842 8.669 0.484 -99.200 -91.000 PHE 39 1.000 1.514 14.044 -6.122 -99.200 -91.000 PHE 50 1.000 5.275 6.641 -1.151 -99.200 -91.000 PHE 52 1.000 2.474 15.196 3.922 -99.200 -91.000 HIS 55 0.900 7.126 9.389 2.744 -99.200 -91.000 HIS 59 0.900 8.684 4.646 -3.044 -99.200 -91.000 HIS 63 0.900 10.414 1.486 -6.419 -99.200 -91.000 TYR 69 0.840 11.632 -4.262 -12.050 -99.200 -91.000 PHE 73 1.000 3.253 -11.118 1.838 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlkA2 GLY 1 HA2 0.01 -0.06 0.16 -0.51 4.01 3.61 2dlkA2 GLY 1 HA3 0.01 -0.08 0.21 -0.51 4.01 3.64 2dlkA2 SER 2 H 0.01 0.18 0.10 -0.55 8.46 8.20 2dlkA2 SER 2 HA 0.01 0.16 0.84 -0.75 4.49 4.75 2dlkA2 SER 2 HB2 0.01 0.02 -0.16 -0.04 3.95 3.77 2dlkA2 SER 2 HB3 0.01 0.01 -0.03 -0.04 3.93 3.87 2dlkA2 SER 3 H 0.01 0.11 0.16 -0.55 8.46 8.18 2dlkA2 SER 3 HA 0.00 -0.02 0.35 -0.75 4.49 4.07 2dlkA2 SER 3 HB2 0.00 -0.06 -0.06 -0.04 3.95 3.79 2dlkA2 SER 3 HB3 0.00 0.27 0.14 -0.04 3.93 4.30 2dlkA2 GLY 4 H 0.01 0.03 -0.11 -0.55 8.43 7.81 2dlkA2 GLY 4 HA2 0.00 -0.06 0.26 -0.51 4.01 3.70 2dlkA2 GLY 4 HA3 0.00 0.27 0.82 -0.51 4.01 4.60 2dlkA2 SER 5 H 0.01 0.07 0.12 -0.55 8.46 8.11 2dlkA2 SER 5 HA 0.01 0.23 0.74 -0.75 4.49 4.72 2dlkA2 SER 5 HB2 0.01 -0.06 0.04 -0.04 3.95 3.90 2dlkA2 SER 5 HB3 0.01 -0.03 -0.04 -0.04 3.93 3.83 2dlkA2 SER 6 H 0.02 0.21 0.09 -0.55 8.46 8.23 2dlkA2 SER 6 HA 0.01 0.10 0.92 -0.75 4.49 4.76 2dlkA2 SER 6 HB2 0.02 0.06 0.09 -0.04 3.95 4.08 2dlkA2 SER 6 HB3 0.02 0.07 0.04 -0.04 3.93 4.02 2dlkA2 GLY 7 H 0.01 0.08 0.03 -0.55 8.43 8.01 2dlkA2 GLY 7 HA2 0.04 0.17 0.33 -0.51 4.01 4.05 2dlkA2 GLY 7 HA3 0.02 -0.06 0.20 -0.51 4.01 3.66 2dlkA2 MET 8 H 0.10 0.31 0.25 -0.55 8.47 8.59 2dlkA2 MET 8 HA 0.06 0.22 0.85 -0.75 4.52 4.90 2dlkA2 MET 8 HB2 0.11 -0.09 0.08 -0.04 2.15 2.21 2dlkA2 MET 8 HB3 0.09 0.04 0.00 -0.04 2.03 2.13 2dlkA2 MET 8 HG2 0.05 0.04 0.05 -0.04 2.63 2.72 2dlkA2 MET 8 HG3 0.06 0.23 -0.28 -0.04 2.56 2.52 2dlkA2 MET 8 HE3 0.05 -0.01 -0.03 -0.04 2.10 2.07 2dlkA2 PRO 9 HA 0.09 0.15 0.43 -0.51 4.44 4.61 2dlkA2 PRO 9 HB2 0.07 0.11 -0.13 -0.04 2.28 2.29 2dlkA2 PRO 9 HB3 0.04 -0.02 -0.04 -0.04 2.02 1.97 2dlkA2 PRO 9 HG2 0.06 0.04 -0.02 -0.04 2.03 2.06 2dlkA2 PRO 9 HG3 0.04 0.04 -0.01 -0.04 2.03 2.06 2dlkA2 PRO 9 HD2 0.06 0.12 0.20 -0.04 3.68 4.02 2dlkA2 PRO 9 HD3 0.04 0.14 0.03 -0.04 3.65 3.82 2dlkA2 CYS 10 H 0.18 0.38 0.29 -0.55 8.50 8.80 2dlkA2 CYS 10 HA 0.23 0.01 0.52 -0.75 4.58 4.59 2dlkA2 CYS 10 HB2 0.40 0.07 0.16 -0.04 2.97 3.55 2dlkA2 CYS 10 HB3 0.29 -0.03 0.12 -0.04 2.97 3.31 2dlkA2 ASP 11 H 0.15 0.12 0.18 -0.55 8.40 8.30 2dlkA2 ASP 11 HA 0.06 0.07 0.29 -0.75 4.63 4.30 2dlkA2 ASP 11 HB2 0.09 -0.04 0.07 -0.04 2.71 2.79 2dlkA2 ASP 11 HB3 0.03 0.02 0.04 -0.04 2.70 2.74 2dlkA2 PHE 12 H 0.23 -0.04 -0.24 -0.55 8.34 7.73 2dlkA2 PHE 12 HA -0.07 0.07 0.38 -0.75 4.62 4.26 2dlkA2 PHE 12 HB2 -0.26 -0.05 0.09 -0.04 3.15 2.89 2dlkA2 PHE 12 HB3 -0.27 -0.06 -0.01 -0.04 3.06 2.68 2dlkA2 PHE 12 HD2 -0.19 0.13 -0.02 -0.04 7.28 7.16 2dlkA2 PHE 12 HE2 -0.07 -0.01 -0.01 -0.04 7.38 7.25 2dlkA2 PHE 12 HZ -0.05 -0.02 -0.01 -0.04 7.32 7.20 2dlkA2 PRO 13 HA 0.05 0.10 0.46 -0.51 4.44 4.55 2dlkA2 PRO 13 HB2 0.01 -0.00 0.02 -0.04 2.28 2.27 2dlkA2 PRO 13 HB3 -0.04 0.07 0.14 -0.04 2.02 2.15 2dlkA2 PRO 13 HG2 -0.12 -0.01 0.08 -0.04 2.03 1.95 2dlkA2 PRO 13 HG3 -0.21 0.06 0.09 -0.04 2.03 1.93 2dlkA2 PRO 13 HD2 -1.20 0.04 0.23 -0.04 3.68 2.71 2dlkA2 PRO 13 HD3 -0.34 0.22 0.23 -0.04 3.65 3.72 2dlkA2 GLY 14 H 0.07 0.16 0.12 -0.55 8.43 8.23 2dlkA2 GLY 14 HA2 0.07 0.02 0.38 -0.51 4.01 3.97 2dlkA2 GLY 14 HA3 0.10 0.12 0.46 -0.51 4.01 4.18 2dlkA2 CYS 15 H 0.19 0.62 -0.74 -0.55 8.50 8.02 2dlkA2 CYS 15 HA 0.14 0.03 0.26 -0.75 4.58 4.25 2dlkA2 CYS 15 HB2 0.18 0.03 -0.01 -0.04 2.97 3.13 2dlkA2 CYS 15 HB3 0.24 0.15 -0.02 -0.04 2.97 3.30 2dlkA2 GLY 16 H 0.11 0.13 -0.41 -0.55 8.43 7.71 2dlkA2 GLY 16 HA2 0.05 -0.02 0.24 -0.51 4.01 3.77 2dlkA2 GLY 16 HA3 0.04 0.08 0.30 -0.51 4.01 3.92 2dlkA2 ARG 17 H 0.10 0.07 -0.10 -0.55 8.46 7.97 2dlkA2 ARG 17 HA -0.15 0.22 0.96 -0.75 4.34 4.61 2dlkA2 ARG 17 HB2 0.10 -0.08 -0.02 -0.04 1.90 1.86 2dlkA2 ARG 17 HB3 -0.40 -0.01 -0.08 -0.04 1.80 1.26 2dlkA2 ARG 17 HG2 -0.11 0.10 -0.03 -0.04 1.67 1.58 2dlkA2 ARG 17 HG3 0.04 0.14 -0.20 -0.04 1.67 1.60 2dlkA2 ARG 17 HD2 -0.22 -0.06 -0.05 -0.04 3.22 2.84 2dlkA2 ARG 17 HD3 -0.24 -0.03 -0.02 -0.04 3.22 2.89 2dlkA2 ILE 18 H -0.34 0.24 0.13 -0.55 8.25 7.73 2dlkA2 ILE 18 HA 0.02 0.37 0.84 -0.75 4.18 4.65 2dlkA2 ILE 18 HB -0.12 0.00 -0.04 -0.04 1.89 1.69 2dlkA2 ILE 18 HG12 0.01 0.02 -0.31 -0.04 1.49 1.18 2dlkA2 ILE 18 HG13 -0.04 -0.09 -0.51 -0.04 1.21 0.53 2dlkA2 ILE 18 HG23 -0.00 -0.02 -0.24 -0.04 0.93 0.63 2dlkA2 ILE 18 HD13 -0.02 0.02 -0.14 -0.04 0.88 0.69 2dlkA2 PHE 19 H 0.24 0.52 0.22 -0.55 8.34 8.77 2dlkA2 PHE 19 HA -0.04 0.18 0.90 -0.75 4.62 4.91 2dlkA2 PHE 19 HB2 0.03 0.06 -0.04 -0.04 3.15 3.16 2dlkA2 PHE 19 HB3 -0.01 -0.10 0.08 -0.04 3.06 2.99 2dlkA2 PHE 19 HD2 -0.02 0.09 -0.08 -0.04 7.28 7.22 2dlkA2 PHE 19 HE2 -0.12 0.04 -0.14 -0.04 7.38 7.11 2dlkA2 PHE 19 HZ -0.91 0.02 -0.10 -0.04 7.32 6.30 2dlkA2 SER 20 H 0.08 0.14 0.14 -0.55 8.46 8.28 2dlkA2 SER 20 HA 0.05 0.16 0.54 -0.75 4.49 4.49 2dlkA2 SER 20 HB2 0.02 0.02 -0.01 -0.04 3.95 3.94 2dlkA2 SER 20 HB3 0.00 0.04 0.02 -0.04 3.93 3.95 2dlkA2 ASN 21 H 0.11 0.03 0.04 -0.55 8.53 8.16 2dlkA2 ASN 21 HA 0.09 0.24 0.89 -0.75 4.76 5.23 2dlkA2 ASN 21 HB2 0.27 -0.02 0.13 -0.04 2.88 3.22 2dlkA2 ASN 21 HB3 0.23 -0.07 0.00 -0.04 2.79 2.91 2dlkA2 ASN 21 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.97 2dlkA2 ASN 21 HD22 0.04 0.07 -0.03 -0.04 7.74 7.78 2dlkA2 ARG 22 H 0.07 0.28 0.12 -0.55 8.46 8.37 2dlkA2 ARG 22 HA 0.04 0.13 0.34 -0.75 4.34 4.10 2dlkA2 ARG 22 HB2 0.04 0.12 0.14 -0.04 1.90 2.16 2dlkA2 ARG 22 HB3 0.02 -0.05 0.11 -0.04 1.80 1.85 2dlkA2 ARG 22 HG2 0.03 0.02 0.03 -0.04 1.67 1.70 2dlkA2 ARG 22 HG3 0.03 0.08 0.01 -0.04 1.67 1.74 2dlkA2 ARG 22 HD2 0.01 -0.08 -0.51 -0.04 3.22 2.60 2dlkA2 ARG 22 HD3 0.01 0.04 -0.07 -0.04 3.22 3.16 2dlkA2 GLN 23 H 0.03 0.13 -0.06 -0.55 8.47 8.02 2dlkA2 GLN 23 HA -0.03 0.09 0.31 -0.75 4.36 3.98 2dlkA2 GLN 23 HB2 -0.04 0.02 0.10 -0.04 2.15 2.20 2dlkA2 GLN 23 HB3 -0.13 -0.05 0.01 -0.04 2.02 1.81 2dlkA2 GLN 23 HG2 -0.07 0.03 0.03 -0.04 2.40 2.34 2dlkA2 GLN 23 HG3 -0.17 0.03 -0.03 -0.04 2.39 2.18 2dlkA2 GLN 23 HE21 -0.04 0.02 0.03 -0.04 6.97 6.94 2dlkA2 GLN 23 HE22 -0.02 0.01 0.01 -0.04 7.69 7.64 2dlkA2 TYR 24 H 0.12 0.05 -0.42 -0.55 8.29 7.49 2dlkA2 TYR 24 HA -0.08 0.05 0.39 -0.75 4.56 4.17 2dlkA2 TYR 24 HB2 -0.01 0.08 0.12 -0.04 3.06 3.21 2dlkA2 TYR 24 HB3 -0.03 0.03 -0.02 -0.04 2.98 2.92 2dlkA2 TYR 24 HD2 -0.04 -0.03 0.02 -0.04 7.15 7.05 2dlkA2 TYR 24 HE2 -0.06 0.02 -0.00 -0.04 6.85 6.77 2dlkA2 LEU 25 H -0.05 0.40 -0.06 -0.55 8.37 8.11 2dlkA2 LEU 25 HA -1.10 -0.03 0.34 -0.75 4.35 2.81 2dlkA2 LEU 25 HB2 -0.24 -0.03 0.07 -0.04 1.64 1.40 2dlkA2 LEU 25 HB3 -0.08 0.14 0.23 -0.04 1.64 1.89 2dlkA2 LEU 25 HG -0.06 -0.01 -0.35 -0.04 1.64 1.19 2dlkA2 LEU 25 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.77 2dlkA2 LEU 25 HD23 0.06 0.01 -0.06 -0.04 0.89 0.86 2dlkA2 ASN 26 H -0.05 0.56 -0.15 -0.55 8.53 8.34 2dlkA2 ASN 26 HA 0.00 -0.01 0.35 -0.75 4.76 4.35 2dlkA2 ASN 26 HB2 0.00 -0.04 0.05 -0.04 2.88 2.85 2dlkA2 ASN 26 HB3 0.00 0.14 0.09 -0.04 2.79 2.98 2dlkA2 ASN 26 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 2dlkA2 ASN 26 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.67 2dlkA2 HIS 27 H 0.03 0.39 -0.25 -0.55 8.41 8.04 2dlkA2 HIS 27 HA -0.01 -0.00 0.40 -0.75 4.63 4.26 2dlkA2 HIS 27 HB2 -0.17 0.05 0.18 -0.04 3.26 3.28 2dlkA2 HIS 27 HB3 -0.16 0.02 0.17 -0.04 3.20 3.19 2dlkA2 HIS 27 HD2 -0.08 -0.01 0.01 -0.04 6.97 6.85 2dlkA2 HIS 27 HE1 -1.31 0.00 -0.02 -0.04 7.75 6.38 2dlkA2 HIS 28 H 0.05 0.56 0.01 -0.55 8.41 8.48 2dlkA2 HIS 28 HA -0.04 -0.04 0.37 -0.75 4.63 4.16 2dlkA2 HIS 28 HB2 -0.00 -0.04 0.08 -0.04 3.26 3.26 2dlkA2 HIS 28 HB3 -0.34 0.13 0.18 -0.04 3.20 3.12 2dlkA2 HIS 28 HD2 -0.01 -0.00 -0.02 -0.04 6.97 6.90 2dlkA2 HIS 28 HE1 -0.03 0.03 -0.06 -0.04 7.75 7.65 2dlkA2 LYS 29 H 0.00 0.54 -0.06 -0.55 8.42 8.35 2dlkA2 LYS 29 HA -0.25 -0.10 0.36 -0.75 4.32 3.58 2dlkA2 LYS 29 HB2 0.04 0.12 0.15 -0.04 1.87 2.15 2dlkA2 LYS 29 HB3 0.15 -0.01 0.03 -0.04 1.79 1.92 2dlkA2 LYS 29 HG2 0.32 -0.12 0.06 -0.04 1.46 1.69 2dlkA2 LYS 29 HG3 0.23 0.07 0.09 -0.04 1.46 1.81 2dlkA2 LYS 29 HD2 0.08 -0.05 -0.10 -0.04 1.69 1.58 2dlkA2 LYS 29 HD3 0.06 0.03 -0.07 -0.04 1.68 1.66 2dlkA2 LYS 29 HE2 0.18 -0.16 0.06 -0.04 2.99 3.03 2dlkA2 LYS 29 HE3 0.09 0.00 0.02 -0.04 2.99 3.07 2dlkA2 LYS 30 H -0.03 0.47 -0.18 -0.55 8.42 8.12 2dlkA2 LYS 30 HA -0.02 0.07 0.43 -0.75 4.32 4.05 2dlkA2 LYS 30 HB2 -0.01 0.02 0.15 -0.04 1.87 1.99 2dlkA2 LYS 30 HB3 0.02 -0.03 0.19 -0.04 1.79 1.93 2dlkA2 LYS 30 HG2 -0.08 0.03 -0.10 -0.04 1.46 1.27 2dlkA2 LYS 30 HG3 -0.03 -0.05 0.03 -0.04 1.46 1.37 2dlkA2 LYS 30 HD2 -0.05 -0.05 -0.02 -0.04 1.69 1.53 2dlkA2 LYS 30 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2dlkA2 LYS 30 HE2 -0.03 -0.07 -0.02 -0.04 2.99 2.83 2dlkA2 LYS 30 HE3 -0.03 0.06 -0.03 -0.04 2.99 2.94 2dlkA2 TYR 31 H 0.12 0.64 0.07 -0.55 8.29 8.56 2dlkA2 TYR 31 HA -0.16 -0.05 0.32 -0.75 4.56 3.91 2dlkA2 TYR 31 HB2 -0.18 0.04 0.14 -0.04 3.06 3.03 2dlkA2 TYR 31 HB3 -0.11 -0.05 -0.02 -0.04 2.98 2.76 2dlkA2 TYR 31 HD2 -0.29 0.06 0.04 -0.04 7.15 6.93 2dlkA2 TYR 31 HE2 -0.28 -0.03 -0.01 -0.04 6.85 6.49 2dlkA2 GLN 32 H -0.18 0.40 0.06 -0.55 8.47 8.21 2dlkA2 GLN 32 HA -0.15 -0.06 0.38 -0.75 4.36 3.77 2dlkA2 GLN 32 HB2 -1.08 0.16 0.05 -0.04 2.15 1.25 2dlkA2 GLN 32 HB3 -0.70 -0.05 -0.03 -0.04 2.02 1.20 2dlkA2 GLN 32 HG2 -0.06 -0.04 0.05 -0.04 2.40 2.30 2dlkA2 GLN 32 HG3 0.02 -0.07 0.00 -0.04 2.39 2.30 2dlkA2 GLN 32 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 2dlkA2 GLN 32 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.63 2dlkA2 HIS 33 H -0.68 0.18 0.00 -0.55 8.41 7.38 2dlkA2 HIS 33 HA -0.19 -0.05 0.64 -0.75 4.63 4.27 2dlkA2 HIS 33 HB2 -0.06 0.13 0.26 -0.04 3.26 3.55 2dlkA2 HIS 33 HB3 -0.16 -0.10 0.06 -0.04 3.20 2.95 2dlkA2 HIS 33 HD2 -0.00 -0.10 0.08 -0.04 6.97 6.90 2dlkA2 HIS 33 HE1 -0.17 -0.00 -0.04 -0.04 7.75 7.49 2dlkA2 ILE 34 H 0.01 0.20 0.24 -0.55 8.25 8.16 2dlkA2 ILE 34 HA 0.04 0.03 0.73 -0.75 4.18 4.23 2dlkA2 ILE 34 HB -0.07 0.52 -0.06 -0.04 1.89 2.24 2dlkA2 ILE 34 HG12 -0.07 -0.12 -0.23 -0.04 1.49 1.03 2dlkA2 ILE 34 HG13 -0.03 -0.10 -0.00 -0.04 1.21 1.04 2dlkA2 ILE 34 HG23 -0.08 0.06 0.06 -0.04 0.93 0.93 2dlkA2 ILE 34 HD13 -0.11 -0.02 -0.04 -0.04 0.88 0.66 2dlkA2 HIS 35 H 0.08 0.25 0.13 -0.55 8.41 8.33 2dlkA2 HIS 35 HA -0.02 0.09 0.74 -0.75 4.63 4.68 2dlkA2 HIS 35 HB2 0.03 0.00 -0.25 -0.04 3.26 3.01 2dlkA2 HIS 35 HB3 0.01 -0.00 -0.03 -0.04 3.20 3.14 2dlkA2 HIS 35 HD2 0.02 0.00 0.00 -0.04 6.97 6.96 2dlkA2 HIS 35 HE1 -0.02 -0.05 -0.04 -0.04 7.75 7.59 2dlkA2 GLN 36 H -0.13 0.10 0.12 -0.55 8.47 8.01 2dlkA2 GLN 36 HA 0.01 0.11 0.58 -0.75 4.36 4.31 2dlkA2 GLN 36 HB2 -0.04 0.00 0.12 -0.04 2.15 2.18 2dlkA2 GLN 36 HB3 -0.07 0.00 0.08 -0.04 2.02 2.00 2dlkA2 GLN 36 HG2 -0.09 -0.01 -0.00 -0.04 2.40 2.25 2dlkA2 GLN 36 HG3 -0.06 -0.07 0.02 -0.04 2.39 2.24 2dlkA2 GLN 36 HE21 -0.11 0.20 0.06 -0.04 6.97 7.08 2dlkA2 GLN 36 HE22 -0.07 -0.13 0.00 -0.04 7.69 7.45 2dlkA2 LYS 37 H -0.02 0.08 0.16 -0.55 8.42 8.08 2dlkA2 LYS 37 HA -0.03 0.08 0.51 -0.75 4.32 4.13 2dlkA2 LYS 37 HB2 -0.04 0.00 0.14 -0.04 1.87 1.93 2dlkA2 LYS 37 HB3 -0.09 -0.04 0.14 -0.04 1.79 1.76 2dlkA2 LYS 37 HG2 -0.09 -0.04 -0.02 -0.04 1.46 1.27 2dlkA2 LYS 37 HG3 -0.12 0.14 -0.08 -0.04 1.46 1.36 2dlkA2 LYS 37 HD2 -0.04 0.01 0.05 -0.04 1.69 1.68 2dlkA2 LYS 37 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.61 2dlkA2 LYS 37 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2dlkA2 LYS 37 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 2dlkA2 SER 38 H -0.06 0.16 0.20 -0.55 8.46 8.22 2dlkA2 SER 38 HA -0.20 0.19 0.91 -0.75 4.49 4.63 2dlkA2 SER 38 HB2 0.03 0.11 0.08 -0.04 3.95 4.13 2dlkA2 SER 38 HB3 0.03 0.01 -0.12 -0.04 3.93 3.81 2dlkA2 PHE 39 H 0.05 0.30 0.22 -0.55 8.34 8.35 2dlkA2 PHE 39 HA 0.06 0.06 0.68 -0.75 4.62 4.67 2dlkA2 PHE 39 HB2 0.13 0.13 0.10 -0.04 3.15 3.46 2dlkA2 PHE 39 HB3 0.11 -0.03 -0.00 -0.04 3.06 3.10 2dlkA2 PHE 39 HD2 0.06 0.06 -0.12 -0.04 7.28 7.24 2dlkA2 PHE 39 HE2 0.02 -0.03 -0.02 -0.04 7.38 7.31 2dlkA2 PHE 39 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 2dlkA2 SER 40 H 0.18 0.22 0.24 -0.55 8.46 8.55 2dlkA2 SER 40 HA 0.10 0.03 1.05 -0.75 4.49 4.93 2dlkA2 SER 40 HB2 0.01 -0.02 -0.08 -0.04 3.95 3.82 2dlkA2 SER 40 HB3 0.04 0.02 -0.01 -0.04 3.93 3.95 2dlkA2 CYS 41 H 0.07 0.43 0.29 -0.55 8.50 8.75 2dlkA2 CYS 41 HA 0.18 0.09 0.58 -0.75 4.58 4.68 2dlkA2 CYS 41 HB2 0.26 0.03 0.12 -0.04 2.97 3.33 2dlkA2 CYS 41 HB3 0.14 0.02 0.15 -0.04 2.97 3.24 2dlkA2 PRO 42 HA 0.04 0.11 0.38 -0.51 4.44 4.46 2dlkA2 PRO 42 HB2 0.03 0.01 -0.00 -0.04 2.28 2.27 2dlkA2 PRO 42 HB3 0.04 0.03 0.11 -0.04 2.02 2.17 2dlkA2 PRO 42 HG2 0.03 -0.00 0.07 -0.04 2.03 2.09 2dlkA2 PRO 42 HG3 0.04 0.04 0.09 -0.04 2.03 2.16 2dlkA2 PRO 42 HD2 0.13 0.04 0.26 -0.04 3.68 4.06 2dlkA2 PRO 42 HD3 0.10 0.23 0.27 -0.04 3.65 4.21 2dlkA2 GLU 43 H 0.06 0.02 -0.23 -0.55 8.60 7.90 2dlkA2 GLU 43 HA 0.01 0.12 0.46 -0.75 4.29 4.12 2dlkA2 GLU 43 HB2 0.04 -0.02 0.07 -0.04 2.09 2.15 2dlkA2 GLU 43 HB3 -0.03 -0.15 -0.01 -0.04 1.99 1.76 2dlkA2 GLU 43 HG2 -0.56 0.04 0.04 -0.04 2.34 1.82 2dlkA2 GLU 43 HG3 -0.16 0.04 0.05 -0.04 2.34 2.23 2dlkA2 PRO 44 HA 0.02 0.15 0.41 -0.51 4.44 4.52 2dlkA2 PRO 44 HB2 0.02 0.06 -0.01 -0.04 2.28 2.32 2dlkA2 PRO 44 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 2dlkA2 PRO 44 HG2 0.06 -0.08 0.17 -0.04 2.03 2.13 2dlkA2 PRO 44 HG3 0.03 0.07 0.12 -0.04 2.03 2.21 2dlkA2 PRO 44 HD2 0.05 0.03 0.25 -0.04 3.68 3.97 2dlkA2 PRO 44 HD3 0.03 0.26 0.26 -0.04 3.65 4.17 2dlkA2 ALA 45 H 0.05 0.09 0.01 -0.55 8.40 8.01 2dlkA2 ALA 45 HA 0.02 0.10 0.33 -0.75 4.34 4.03 2dlkA2 ALA 45 HB3 0.07 0.02 0.05 -0.04 1.41 1.51 2dlkA2 CYS 46 H 0.07 -0.05 -0.33 -0.55 8.50 7.64 2dlkA2 CYS 46 HA 0.13 0.03 0.22 -0.75 4.58 4.21 2dlkA2 CYS 46 HB2 0.29 -0.07 0.03 -0.04 2.97 3.18 2dlkA2 CYS 46 HB3 0.14 0.13 -0.02 -0.04 2.97 3.18 2dlkA2 GLY 47 H 0.03 0.23 -0.43 -0.55 8.43 7.72 2dlkA2 GLY 47 HA2 -0.02 -0.01 0.26 -0.51 4.01 3.73 2dlkA2 GLY 47 HA3 -0.02 0.11 0.32 -0.51 4.01 3.91 2dlkA2 LYS 48 H -0.05 0.11 -0.16 -0.55 8.42 7.77 2dlkA2 LYS 48 HA -0.20 0.17 0.82 -0.75 4.32 4.35 2dlkA2 LYS 48 HB2 -0.18 -0.10 -0.12 -0.04 1.87 1.43 2dlkA2 LYS 48 HB3 -0.57 -0.03 -0.06 -0.04 1.79 1.08 2dlkA2 LYS 48 HG2 -0.15 -0.06 0.02 -0.04 1.46 1.22 2dlkA2 LYS 48 HG3 -0.09 0.36 -0.40 -0.04 1.46 1.29 2dlkA2 LYS 48 HD2 0.01 0.16 -0.08 -0.04 1.69 1.74 2dlkA2 LYS 48 HD3 -0.02 -0.13 -0.08 -0.04 1.68 1.41 2dlkA2 LYS 48 HE2 -0.01 -0.08 -0.02 -0.04 2.99 2.84 2dlkA2 LYS 48 HE3 -0.03 0.08 -0.01 -0.04 2.99 2.98 2dlkA2 SER 49 H -0.39 0.23 0.17 -0.55 8.46 7.92 2dlkA2 SER 49 HA -0.24 0.09 1.05 -0.75 4.49 4.63 2dlkA2 SER 49 HB2 -0.15 -0.01 -0.02 -0.04 3.95 3.73 2dlkA2 SER 49 HB3 -0.08 0.06 -0.08 -0.04 3.93 3.79 2dlkA2 PHE 50 H 0.12 0.81 0.36 -0.55 8.34 9.07 2dlkA2 PHE 50 HA 0.14 0.10 0.94 -0.75 4.62 5.04 2dlkA2 PHE 50 HB2 0.13 0.10 0.05 -0.04 3.15 3.39 2dlkA2 PHE 50 HB3 0.24 -0.15 0.03 -0.04 3.06 3.14 2dlkA2 PHE 50 HD2 0.01 0.01 -0.09 -0.04 7.28 7.17 2dlkA2 PHE 50 HE2 -0.47 0.02 -0.12 -0.04 7.38 6.77 2dlkA2 PHE 50 HZ -1.32 0.03 -0.13 -0.04 7.32 5.87 2dlkA2 ASN 51 H 0.34 0.11 0.17 -0.55 8.53 8.60 2dlkA2 ASN 51 HA 0.10 0.11 0.64 -0.75 4.76 4.86 2dlkA2 ASN 51 HB2 0.12 0.05 0.11 -0.04 2.88 3.11 2dlkA2 ASN 51 HB3 0.10 -0.07 0.13 -0.04 2.79 2.92 2dlkA2 ASN 51 HD21 -0.07 0.02 -0.01 -0.04 7.03 6.93 2dlkA2 ASN 51 HD22 0.04 0.02 -0.00 -0.04 7.74 7.76 2dlkA2 PHE 52 H 0.58 0.00 0.10 -0.55 8.34 8.47 2dlkA2 PHE 52 HA 0.16 0.20 0.63 -0.75 4.62 4.86 2dlkA2 PHE 52 HB2 0.12 -0.04 0.08 -0.04 3.15 3.27 2dlkA2 PHE 52 HB3 0.08 -0.11 0.13 -0.04 3.06 3.12 2dlkA2 PHE 52 HD2 0.06 -0.06 0.09 -0.04 7.28 7.33 2dlkA2 PHE 52 HE2 0.02 0.04 0.02 -0.04 7.38 7.42 2dlkA2 PHE 52 HZ 0.01 0.05 0.01 -0.04 7.32 7.35 2dlkA2 LYS 53 H 0.27 0.15 0.20 -0.55 8.42 8.48 2dlkA2 LYS 53 HA -0.08 0.23 0.64 -0.75 4.32 4.35 2dlkA2 LYS 53 HB2 0.06 0.11 0.10 -0.04 1.87 2.10 2dlkA2 LYS 53 HB3 0.06 -0.05 0.17 -0.04 1.79 1.93 2dlkA2 LYS 53 HG2 -0.36 -0.00 0.01 -0.04 1.46 1.06 2dlkA2 LYS 53 HG3 -0.21 0.06 -0.00 -0.04 1.46 1.27 2dlkA2 LYS 53 HD2 -0.04 -0.03 -0.53 -0.04 1.69 1.05 2dlkA2 LYS 53 HD3 -0.10 0.03 -0.14 -0.04 1.68 1.42 2dlkA2 LYS 53 HE2 -0.03 0.05 -0.02 -0.04 2.99 2.95 2dlkA2 LYS 53 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 2dlkA2 LYS 54 H 0.12 0.10 0.10 -0.55 8.42 8.19 2dlkA2 LYS 54 HA -0.01 0.12 0.37 -0.75 4.32 4.05 2dlkA2 LYS 54 HB2 0.01 0.08 0.02 -0.04 1.87 1.95 2dlkA2 LYS 54 HB3 0.04 0.05 0.13 -0.04 1.79 1.97 2dlkA2 LYS 54 HG2 0.14 -0.19 0.09 -0.04 1.46 1.46 2dlkA2 LYS 54 HG3 0.02 0.07 -0.08 -0.04 1.46 1.43 2dlkA2 LYS 54 HD2 -0.09 0.04 0.01 -0.04 1.69 1.61 2dlkA2 LYS 54 HD3 -0.01 0.06 0.01 -0.04 1.68 1.70 2dlkA2 LYS 54 HE2 0.05 0.07 0.03 -0.04 2.99 3.10 2dlkA2 LYS 54 HE3 0.08 -0.02 0.07 -0.04 2.99 3.09 2dlkA2 HIS 55 H 0.18 0.01 -0.42 -0.55 8.41 7.62 2dlkA2 HIS 55 HA -0.08 0.09 0.34 -0.75 4.63 4.22 2dlkA2 HIS 55 HB2 0.05 -0.07 0.03 -0.04 3.26 3.23 2dlkA2 HIS 55 HB3 0.05 0.09 -0.06 -0.04 3.20 3.23 2dlkA2 HIS 55 HD2 -0.05 -0.01 0.02 -0.04 6.97 6.89 2dlkA2 HIS 55 HE1 0.21 0.06 -0.00 -0.04 7.75 7.98 2dlkA2 LEU 56 H -0.05 0.20 -0.37 -0.55 8.37 7.60 2dlkA2 LEU 56 HA -0.85 0.03 0.32 -0.75 4.35 3.10 2dlkA2 LEU 56 HB2 -0.06 0.06 0.06 -0.04 1.64 1.66 2dlkA2 LEU 56 HB3 -0.16 0.16 0.17 -0.04 1.64 1.76 2dlkA2 LEU 56 HG -0.11 -0.01 -0.34 -0.04 1.64 1.14 2dlkA2 LEU 56 HD13 0.05 -0.00 -0.11 -0.04 0.93 0.82 2dlkA2 LEU 56 HD23 -0.16 0.00 -0.06 -0.04 0.89 0.63 2dlkA2 LYS 57 H -0.13 0.43 -0.20 -0.55 8.42 7.97 2dlkA2 LYS 57 HA -0.10 0.03 0.36 -0.75 4.32 3.85 2dlkA2 LYS 57 HB2 -0.09 -0.01 0.09 -0.04 1.87 1.82 2dlkA2 LYS 57 HB3 -0.06 0.10 0.13 -0.04 1.79 1.92 2dlkA2 LYS 57 HG2 -0.05 -0.02 -0.03 -0.04 1.46 1.32 2dlkA2 LYS 57 HG3 -0.06 0.00 -0.06 -0.04 1.46 1.30 2dlkA2 LYS 57 HD2 -0.07 -0.02 -0.00 -0.04 1.69 1.56 2dlkA2 LYS 57 HD3 -0.05 -0.00 -0.01 -0.04 1.68 1.58 2dlkA2 LYS 57 HE2 -0.07 -0.00 0.02 -0.04 2.99 2.90 2dlkA2 LYS 57 HE3 -0.06 0.00 -0.00 -0.04 2.99 2.89 2dlkA2 GLU 58 H -0.10 0.44 -0.14 -0.55 8.60 8.26 2dlkA2 GLU 58 HA -0.08 0.03 0.42 -0.75 4.29 3.91 2dlkA2 GLU 58 HB2 -0.06 0.08 0.12 -0.04 2.09 2.19 2dlkA2 GLU 58 HB3 -0.05 -0.02 0.02 -0.04 1.99 1.90 2dlkA2 GLU 58 HG2 -0.04 0.04 0.07 -0.04 2.34 2.37 2dlkA2 GLU 58 HG3 0.00 -0.05 -0.01 -0.04 2.34 2.24 2dlkA2 HIS 59 H -0.25 0.61 -0.15 -0.55 8.41 8.08 2dlkA2 HIS 59 HA -0.27 -0.02 0.34 -0.75 4.63 3.93 2dlkA2 HIS 59 HB2 -0.90 -0.04 0.04 -0.04 3.26 2.33 2dlkA2 HIS 59 HB3 -0.71 0.18 0.21 -0.04 3.20 2.84 2dlkA2 HIS 59 HD2 -0.06 0.02 -0.05 -0.04 6.97 6.84 2dlkA2 HIS 59 HE1 -0.18 0.03 -0.08 -0.04 7.75 7.48 2dlkA2 MET 60 H -0.20 0.53 -0.20 -0.55 8.47 8.04 2dlkA2 MET 60 HA -0.32 -0.04 0.34 -0.75 4.52 3.75 2dlkA2 MET 60 HB2 -0.11 0.25 0.12 -0.04 2.15 2.37 2dlkA2 MET 60 HB3 -0.07 -0.07 0.01 -0.04 2.03 1.86 2dlkA2 MET 60 HG2 -0.05 0.20 0.09 -0.04 2.63 2.83 2dlkA2 MET 60 HG3 -0.04 -0.04 0.04 -0.04 2.56 2.48 2dlkA2 MET 60 HE3 0.07 -0.01 -0.00 -0.04 2.10 2.12 2dlkA2 LYS 61 H -0.16 0.41 -0.47 -0.55 8.42 7.65 2dlkA2 LYS 61 HA -0.09 -0.06 0.35 -0.75 4.32 3.77 2dlkA2 LYS 61 HB2 -0.11 0.19 0.16 -0.04 1.87 2.07 2dlkA2 LYS 61 HB3 -0.07 -0.08 0.03 -0.04 1.79 1.63 2dlkA2 LYS 61 HG2 -0.07 -0.08 0.08 -0.04 1.46 1.35 2dlkA2 LYS 61 HG3 -0.09 0.13 0.20 -0.04 1.46 1.66 2dlkA2 LYS 61 HD2 -0.05 -0.03 0.03 -0.04 1.69 1.60 2dlkA2 LYS 61 HD3 -0.04 -0.05 0.03 -0.04 1.68 1.57 2dlkA2 LYS 61 HE2 -0.04 -0.07 0.02 -0.04 2.99 2.87 2dlkA2 LYS 61 HE3 -0.06 -0.03 0.14 -0.04 2.99 3.00 2dlkA2 LEU 62 H -0.25 0.64 -0.14 -0.55 8.37 8.07 2dlkA2 LEU 62 HA -0.11 -0.03 0.39 -0.75 4.35 3.85 2dlkA2 LEU 62 HB2 -0.39 0.16 0.15 -0.04 1.64 1.52 2dlkA2 LEU 62 HB3 -0.18 -0.02 -0.02 -0.04 1.64 1.37 2dlkA2 LEU 62 HG -0.09 -0.02 0.07 -0.04 1.64 1.56 2dlkA2 LEU 62 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 2dlkA2 LEU 62 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.81 2dlkA2 HIS 63 H -0.38 0.26 -0.12 -0.55 8.41 7.63 2dlkA2 HIS 63 HA -0.14 0.03 0.41 -0.75 4.63 4.17 2dlkA2 HIS 63 HB2 -0.20 0.13 0.22 -0.04 3.26 3.38 2dlkA2 HIS 63 HB3 -0.17 -0.01 -0.00 -0.04 3.20 2.97 2dlkA2 HIS 63 HD2 -0.18 -0.03 0.02 -0.04 6.97 6.74 2dlkA2 HIS 63 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.69 2dlkA2 SER 64 H -0.04 0.40 -0.08 -0.55 8.46 8.20 2dlkA2 SER 64 HA -0.04 0.01 0.28 -0.75 4.49 4.00 2dlkA2 SER 64 HB2 -0.03 -0.05 -0.03 -0.04 3.95 3.79 2dlkA2 SER 64 HB3 -0.04 -0.06 0.03 -0.04 3.93 3.82 2dlkA2 ASP 65 H -0.05 0.69 -0.12 -0.55 8.40 8.36 2dlkA2 ASP 65 HA -0.03 -0.10 0.32 -0.75 4.63 4.07 2dlkA2 ASP 65 HB2 -0.05 0.26 0.18 -0.04 2.71 3.06 2dlkA2 ASP 65 HB3 -0.03 -0.12 0.01 -0.04 2.70 2.53 2dlkA2 THR 66 H -0.03 0.43 -0.33 -0.55 8.28 7.80 2dlkA2 THR 66 HA -0.01 -0.00 0.96 -0.75 4.39 4.58 2dlkA2 THR 66 HB -0.01 0.11 0.13 -0.04 4.32 4.51 2dlkA2 THR 66 HG23 0.01 -0.07 -0.08 -0.04 1.22 1.04 2dlkA2 ARG 67 H 0.00 0.08 0.16 -0.55 8.46 8.15 2dlkA2 ARG 67 HA -0.01 0.12 0.40 -0.75 4.34 4.09 2dlkA2 ARG 67 HB2 0.01 0.04 0.14 -0.04 1.90 2.05 2dlkA2 ARG 67 HB3 0.02 -0.10 0.13 -0.04 1.80 1.81 2dlkA2 ARG 67 HG2 0.06 -0.02 -0.15 -0.04 1.67 1.51 2dlkA2 ARG 67 HG3 0.02 0.01 0.04 -0.04 1.67 1.71 2dlkA2 ARG 67 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.17 2dlkA2 ARG 67 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 2dlkA2 ASP 68 H 0.03 -0.04 -0.09 -0.55 8.40 7.76 2dlkA2 ASP 68 HA 0.15 -0.02 0.40 -0.75 4.63 4.41 2dlkA2 ASP 68 HB2 0.05 0.00 -0.03 -0.04 2.71 2.69 2dlkA2 ASP 68 HB3 0.07 0.04 0.03 -0.04 2.70 2.80 2dlkA2 TYR 69 H 0.35 0.02 0.16 -0.55 8.29 8.26 2dlkA2 TYR 69 HA 0.01 0.14 0.55 -0.75 4.56 4.51 2dlkA2 TYR 69 HB2 -0.01 -0.06 0.12 -0.04 3.06 3.08 2dlkA2 TYR 69 HB3 -0.01 0.05 -0.00 -0.04 2.98 2.98 2dlkA2 TYR 69 HD2 -0.02 -0.05 0.07 -0.04 7.15 7.10 2dlkA2 TYR 69 HE2 -0.03 -0.01 0.03 -0.04 6.85 6.79 2dlkA2 ILE 70 H 0.05 0.10 0.14 -0.55 8.25 7.98 2dlkA2 ILE 70 HA 0.04 0.06 0.47 -0.75 4.18 4.00 2dlkA2 ILE 70 HB 0.04 0.05 0.05 -0.04 1.89 2.00 2dlkA2 ILE 70 HG12 0.00 0.01 -0.11 -0.04 1.49 1.35 2dlkA2 ILE 70 HG13 -0.00 0.16 -0.23 -0.04 1.21 1.10 2dlkA2 ILE 70 HG23 0.07 -0.02 -0.11 -0.04 0.93 0.83 2dlkA2 ILE 70 HD13 0.00 -0.02 0.02 -0.04 0.88 0.84 2dlkA2 CYS 71 H 0.02 0.12 0.17 -0.55 8.50 8.26 2dlkA2 CYS 71 HA 0.02 0.13 0.82 -0.75 4.58 4.79 2dlkA2 CYS 71 HB2 0.03 0.02 0.03 -0.04 2.97 3.01 2dlkA2 CYS 71 HB3 0.01 -0.02 0.06 -0.04 2.97 2.97 2dlkA2 GLU 72 H -0.02 0.19 0.18 -0.55 8.60 8.40 2dlkA2 GLU 72 HA -0.28 0.14 0.82 -0.75 4.29 4.22 2dlkA2 GLU 72 HB2 -0.08 -0.01 -0.01 -0.04 2.09 1.94 2dlkA2 GLU 72 HB3 -0.26 0.08 0.08 -0.04 1.99 1.85 2dlkA2 GLU 72 HG2 -0.08 -0.14 -0.73 -0.04 2.34 1.35 2dlkA2 GLU 72 HG3 -0.08 0.26 -0.14 -0.04 2.34 2.34 2dlkA2 PHE 73 H -0.87 0.16 0.15 -0.55 8.34 7.22 2dlkA2 PHE 73 HA 0.01 0.14 0.89 -0.75 4.62 4.90 2dlkA2 PHE 73 HB2 0.01 0.02 0.14 -0.04 3.15 3.27 2dlkA2 PHE 73 HB3 0.01 -0.03 0.03 -0.04 3.06 3.02 2dlkA2 PHE 73 HD2 0.01 0.07 -0.24 -0.04 7.28 7.08 2dlkA2 PHE 73 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 2dlkA2 PHE 73 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 2dlkA2 SER 74 H 0.20 0.03 0.15 -0.55 8.46 8.30 2dlkA2 SER 74 HA 0.12 0.22 0.63 -0.75 4.49 4.70 2dlkA2 SER 74 HB2 0.07 -0.05 0.12 -0.04 3.95 4.05 2dlkA2 SER 74 HB3 0.05 -0.02 0.11 -0.04 3.93 4.03 2dlkA2 GLY 75 H 0.06 0.17 0.20 -0.55 8.43 8.31 2dlkA2 GLY 75 HA2 0.02 -0.06 0.28 -0.51 4.01 3.74 2dlkA2 GLY 75 HA3 0.05 0.22 0.83 -0.51 4.01 4.60 2dlkA2 PRO 76 HA 0.02 0.06 0.41 -0.51 4.44 4.42 2dlkA2 PRO 76 HB2 0.03 -0.12 0.08 -0.04 2.28 2.23 2dlkA2 PRO 76 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 2dlkA2 PRO 76 HG2 0.04 0.09 -0.09 -0.04 2.03 2.02 2dlkA2 PRO 76 HG3 0.01 0.03 0.04 -0.04 2.03 2.08 2dlkA2 PRO 76 HD2 0.03 0.20 0.17 -0.04 3.68 4.03 2dlkA2 PRO 76 HD3 0.01 0.08 0.16 -0.04 3.65 3.86 2dlkA2 SER 77 H 0.02 0.03 0.14 -0.55 8.46 8.11 2dlkA2 SER 77 HA 0.02 0.25 0.58 -0.75 4.49 4.58 2dlkA2 SER 77 HB2 0.01 0.01 0.02 -0.04 3.95 3.95 2dlkA2 SER 77 HB3 0.00 0.06 0.09 -0.04 3.93 4.04 2dlkA2 SER 78 H 0.03 -0.01 0.07 -0.55 8.46 8.01 2dlkA2 SER 78 HA 0.03 -0.01 0.28 -0.75 4.49 4.05 2dlkA2 SER 78 HB2 0.04 -0.01 0.13 -0.04 3.95 4.08 2dlkA2 SER 78 HB3 0.05 -0.08 -0.17 -0.04 3.93 3.68 2dlkA2 GLY 79 H 0.02 -0.10 -0.33 -0.55 8.43 7.47 2dlkA2 GLY 79 HA2 0.01 0.29 0.63 -0.51 4.01 4.43 2dlkA2 GLY 79 HA3 0.00 0.05 0.08 -0.51 4.01 3.63