============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 3 0.900 -29.886 -28.200 0.599 -99.200 -91.000 HIS 4 0.900 -28.936 -20.781 4.971 -99.200 -91.000 HIS 5 0.900 -28.943 -14.828 1.136 -99.200 -91.000 HIS 6 0.900 -29.876 -21.164 -5.467 -99.200 -91.000 HIS 7 0.900 -30.316 -12.101 -4.242 -99.200 -91.000 HIS 8 0.900 -33.539 -14.279 -8.436 -99.200 -91.000 HIS 10 0.900 -28.021 -13.027 -9.523 -99.200 -91.000 HIS 13 0.900 -18.413 -9.276 -0.445 -99.200 -91.000 HIS 15 0.900 -13.540 -10.393 -9.767 -99.200 -91.000 TYR 24 0.840 7.701 -0.040 10.136 -99.200 -91.000 PHE 26 1.000 5.940 5.249 0.556 -99.200 -91.000 PHE 36 1.000 -0.263 2.447 2.900 -99.200 -91.000 TRP 52 1.040 7.355 -3.492 -8.777 -99.200 -91.000 TRP6 52 1.020 7.649 -1.202 -8.289 -99.200 -91.000 TRP 53 1.040 2.431 -7.447 -2.837 -99.200 -91.000 TRP6 53 1.020 1.096 -8.547 -1.235 -99.200 -91.000 HIS 58 0.900 -8.664 6.128 4.779 -99.200 -91.000 PHE 64 1.000 1.074 -1.833 -0.898 -99.200 -91.000 PHE 68 1.000 5.155 1.200 2.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2l0aA12 MET 1 HA -0.30 -0.06 0.16 -0.75 4.52 3.57 2l0aA12 MET 1 HB2 -0.05 0.03 -0.01 -0.04 2.15 2.08 2l0aA12 MET 1 HB3 -0.08 -0.16 0.11 -0.04 2.03 1.86 2l0aA12 MET 1 HG2 -0.00 0.01 0.03 -0.04 2.63 2.63 2l0aA12 MET 1 HG3 0.01 -0.01 0.06 -0.04 2.56 2.57 2l0aA12 MET 1 HE3 0.02 0.00 0.02 -0.04 2.10 2.10 2l0aA12 GLY 2 H -0.22 -0.03 0.13 -0.55 8.43 7.76 2l0aA12 GLY 2 HA2 0.00 0.01 0.24 -0.51 4.01 3.75 2l0aA12 GLY 2 HA3 -0.02 0.26 0.87 -0.51 4.01 4.60 2l0aA12 HIS 3 H -0.21 -0.07 0.12 -0.55 8.41 7.70 2l0aA12 HIS 3 HA 0.05 0.11 0.43 -0.75 4.63 4.46 2l0aA12 HIS 3 HB2 0.03 -0.02 0.20 -0.04 3.26 3.43 2l0aA12 HIS 3 HB3 0.00 0.02 0.04 -0.04 3.20 3.22 2l0aA12 HIS 3 HD2 0.01 0.05 -0.07 -0.04 6.97 6.91 2l0aA12 HIS 3 HE1 0.00 0.04 0.02 -0.04 7.75 7.76 2l0aA12 HIS 4 H 0.01 0.36 0.29 -0.55 8.41 8.52 2l0aA12 HIS 4 HA 0.09 0.06 0.59 -0.75 4.63 4.61 2l0aA12 HIS 4 HB2 0.08 -0.07 0.08 -0.04 3.26 3.31 2l0aA12 HIS 4 HB3 0.05 0.08 -0.27 -0.04 3.20 3.02 2l0aA12 HIS 4 HD2 0.05 -0.04 -0.15 -0.04 6.97 6.80 2l0aA12 HIS 4 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 2l0aA12 HIS 5 H 0.21 0.16 0.12 -0.55 8.41 8.36 2l0aA12 HIS 5 HA 0.07 0.03 0.29 -0.75 4.63 4.27 2l0aA12 HIS 5 HB2 0.11 -0.01 -0.08 -0.04 3.26 3.24 2l0aA12 HIS 5 HB3 -0.12 0.21 0.04 -0.04 3.20 3.29 2l0aA12 HIS 5 HD2 -0.04 0.03 0.10 -0.04 6.97 7.02 2l0aA12 HIS 5 HE1 -0.08 0.01 0.02 -0.04 7.75 7.65 2l0aA12 HIS 6 H 0.10 0.04 -0.31 -0.55 8.41 7.71 2l0aA12 HIS 6 HA -0.09 0.18 0.50 -0.75 4.63 4.46 2l0aA12 HIS 6 HB2 -0.04 0.04 -0.02 -0.04 3.26 3.21 2l0aA12 HIS 6 HB3 -0.08 -0.02 0.13 -0.04 3.20 3.20 2l0aA12 HIS 6 HD2 -0.16 -0.05 0.04 -0.04 6.97 6.76 2l0aA12 HIS 6 HE1 -0.05 0.05 -0.04 -0.04 7.75 7.66 2l0aA12 HIS 7 H -0.26 0.69 0.11 -0.55 8.41 8.41 2l0aA12 HIS 7 HA -0.17 0.04 0.29 -0.75 4.63 4.04 2l0aA12 HIS 7 HB2 -0.52 0.02 0.06 -0.04 3.26 2.79 2l0aA12 HIS 7 HB3 -0.25 0.09 0.19 -0.04 3.20 3.19 2l0aA12 HIS 7 HD2 0.08 0.03 -0.00 -0.04 6.97 7.03 2l0aA12 HIS 7 HE1 0.08 -0.01 -0.03 -0.04 7.75 7.75 2l0aA12 HIS 8 H -0.38 0.49 0.39 -0.55 8.41 8.36 2l0aA12 HIS 8 HA -0.27 0.04 0.31 -0.75 4.63 3.96 2l0aA12 HIS 8 HB2 -0.85 0.12 -0.18 -0.04 3.26 2.31 2l0aA12 HIS 8 HB3 -0.66 0.01 0.18 -0.04 3.20 2.69 2l0aA12 HIS 8 HD2 -0.52 -0.03 -0.13 -0.04 6.97 6.25 2l0aA12 HIS 8 HE1 -0.06 -0.00 0.01 -0.04 7.75 7.65 2l0aA12 SER 9 H -0.64 0.01 -0.89 -0.55 8.46 6.39 2l0aA12 SER 9 HA -0.52 -0.02 0.13 -0.75 4.49 3.34 2l0aA12 SER 9 HB2 -0.17 -0.08 -0.18 -0.04 3.95 3.49 2l0aA12 SER 9 HB3 -0.16 0.23 0.07 -0.04 3.93 4.03 2l0aA12 HIS 10 H -0.22 0.47 -0.36 -0.55 8.41 7.76 2l0aA12 HIS 10 HA -0.04 0.06 0.52 -0.75 4.63 4.42 2l0aA12 HIS 10 HB2 0.08 0.11 0.07 -0.04 3.26 3.48 2l0aA12 HIS 10 HB3 0.03 -0.04 0.07 -0.04 3.20 3.21 2l0aA12 HIS 10 HD2 -0.04 -0.00 -0.10 -0.04 6.97 6.78 2l0aA12 HIS 10 HE1 -0.22 -0.06 -0.01 -0.04 7.75 7.42 2l0aA12 MET 11 H 0.08 0.07 0.11 -0.55 8.47 8.18 2l0aA12 MET 11 HA 0.01 0.07 0.33 -0.75 4.52 4.18 2l0aA12 MET 11 HB2 -0.00 -0.08 -0.13 -0.04 2.15 1.89 2l0aA12 MET 11 HB3 0.00 0.03 0.03 -0.04 2.03 2.05 2l0aA12 MET 11 HG2 -0.00 -0.00 0.05 -0.04 2.63 2.63 2l0aA12 MET 11 HG3 -0.01 0.09 -0.27 -0.04 2.56 2.33 2l0aA12 MET 11 HE3 0.02 0.02 -0.03 -0.04 2.10 2.07 2l0aA12 ASN 12 H -0.01 0.08 0.12 -0.55 8.53 8.17 2l0aA12 ASN 12 HA -0.13 0.20 0.85 -0.75 4.76 4.93 2l0aA12 ASN 12 HB2 -0.03 0.05 0.10 -0.04 2.88 2.96 2l0aA12 ASN 12 HB3 -0.04 -0.07 0.17 -0.04 2.79 2.82 2l0aA12 ASN 12 HD21 0.03 -0.01 0.00 -0.04 7.03 7.01 2l0aA12 ASN 12 HD22 0.03 -0.00 -0.03 -0.04 7.74 7.70 2l0aA12 HIS 13 H 0.01 0.10 0.06 -0.55 8.41 8.03 2l0aA12 HIS 13 HA 0.02 0.13 0.56 -0.75 4.63 4.59 2l0aA12 HIS 13 HB2 0.01 -0.06 0.05 -0.04 3.26 3.22 2l0aA12 HIS 13 HB3 0.02 0.10 -0.03 -0.04 3.20 3.24 2l0aA12 HIS 13 HD2 0.03 -0.01 0.11 -0.04 6.97 7.06 2l0aA12 HIS 13 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.65 2l0aA12 GLN 14 H 0.08 0.16 0.03 -0.55 8.47 8.20 2l0aA12 GLN 14 HA -0.05 0.17 0.87 -0.75 4.36 4.59 2l0aA12 GLN 14 HB2 -0.10 0.04 0.04 -0.04 2.15 2.09 2l0aA12 GLN 14 HB3 -0.44 -0.04 0.08 -0.04 2.02 1.59 2l0aA12 GLN 14 HG2 -0.04 -0.08 -0.11 -0.04 2.40 2.13 2l0aA12 GLN 14 HG3 -0.09 0.04 0.00 -0.04 2.39 2.30 2l0aA12 GLN 14 HE21 -0.13 0.01 0.03 -0.04 6.97 6.84 2l0aA12 GLN 14 HE22 -0.07 0.02 0.03 -0.04 7.69 7.64 2l0aA12 HIS 15 H -0.26 0.08 0.09 -0.55 8.41 7.77 2l0aA12 HIS 15 HA -0.00 -0.01 0.34 -0.75 4.63 4.21 2l0aA12 HIS 15 HB2 0.01 0.21 0.32 -0.04 3.26 3.75 2l0aA12 HIS 15 HB3 -0.01 0.03 0.08 -0.04 3.20 3.25 2l0aA12 HIS 15 HD2 -0.01 0.02 0.01 -0.04 6.97 6.95 2l0aA12 HIS 15 HE1 0.00 0.01 -0.05 -0.04 7.75 7.67 2l0aA12 GLU 16 H 0.02 0.06 0.00 -0.55 8.60 8.14 2l0aA12 GLU 16 HA 0.02 0.11 0.29 -0.75 4.29 3.96 2l0aA12 GLU 16 HB2 0.00 -0.03 0.17 -0.04 2.09 2.20 2l0aA12 GLU 16 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 2l0aA12 GLU 16 HG2 0.00 -0.11 0.05 -0.04 2.34 2.24 2l0aA12 GLU 16 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 2l0aA12 ALA 17 H 0.02 0.38 0.29 -0.55 8.40 8.54 2l0aA12 ALA 17 HA -0.01 0.06 0.71 -0.75 4.34 4.33 2l0aA12 ALA 17 HB3 -0.00 0.05 0.04 -0.04 1.41 1.45 2l0aA12 ARG 18 H -0.02 0.14 0.15 -0.55 8.46 8.18 2l0aA12 ARG 18 HA 0.02 0.08 0.46 -0.75 4.34 4.15 2l0aA12 ARG 18 HB2 0.06 0.04 0.03 -0.04 1.90 1.99 2l0aA12 ARG 18 HB3 0.01 0.03 0.07 -0.04 1.80 1.87 2l0aA12 ARG 18 HG2 0.01 -0.04 0.08 -0.04 1.67 1.68 2l0aA12 ARG 18 HG3 0.19 -0.00 -0.28 -0.04 1.67 1.53 2l0aA12 ARG 18 HD2 0.32 -0.03 -0.07 -0.04 3.22 3.40 2l0aA12 ARG 18 HD3 0.12 0.03 -0.04 -0.04 3.22 3.29 2l0aA12 LYS 19 H 0.03 0.17 0.19 -0.55 8.42 8.25 2l0aA12 LYS 19 HA 0.04 0.18 0.98 -0.75 4.32 4.77 2l0aA12 LYS 19 HB2 0.01 -0.00 0.09 -0.04 1.87 1.93 2l0aA12 LYS 19 HB3 0.00 -0.01 -0.09 -0.04 1.79 1.65 2l0aA12 LYS 19 HG2 -0.00 -0.03 -0.12 -0.04 1.46 1.27 2l0aA12 LYS 19 HG3 -0.00 0.09 -0.13 -0.04 1.46 1.38 2l0aA12 LYS 19 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 2l0aA12 LYS 19 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 2l0aA12 LYS 19 HE2 -0.02 0.04 0.01 -0.04 2.99 2.98 2l0aA12 LYS 19 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2l0aA12 VAL 20 H 0.03 0.68 0.31 -0.55 8.24 8.71 2l0aA12 VAL 20 HA 0.03 0.14 1.03 -0.75 4.13 4.58 2l0aA12 VAL 20 HB 0.01 0.04 -0.15 -0.04 2.12 1.97 2l0aA12 VAL 20 HG13 0.22 -0.01 -0.28 -0.04 0.97 0.86 2l0aA12 VAL 20 HG23 0.04 0.03 -0.07 -0.04 0.95 0.91 2l0aA12 ARG 21 H -0.02 0.65 0.39 -0.55 8.46 8.92 2l0aA12 ARG 21 HA -0.05 0.23 0.93 -0.75 4.34 4.70 2l0aA12 ARG 21 HB2 -0.02 -0.00 0.02 -0.04 1.90 1.86 2l0aA12 ARG 21 HB3 -0.03 -0.02 0.16 -0.04 1.80 1.87 2l0aA12 ARG 21 HG2 -0.04 -0.01 -0.37 -0.04 1.67 1.22 2l0aA12 ARG 21 HG3 -0.02 0.10 -0.09 -0.04 1.67 1.61 2l0aA12 ARG 21 HD2 -0.02 0.02 -0.06 -0.04 3.22 3.11 2l0aA12 ARG 21 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.13 2l0aA12 ALA 22 H -0.06 0.76 0.28 -0.55 8.40 8.83 2l0aA12 ALA 22 HA 0.06 0.00 0.65 -0.75 4.34 4.29 2l0aA12 ALA 22 HB3 0.14 -0.00 0.09 -0.04 1.41 1.60 2l0aA12 ILE 23 H -0.01 0.36 0.42 -0.55 8.25 8.47 2l0aA12 ILE 23 HA -0.14 0.14 0.82 -0.75 4.18 4.24 2l0aA12 ILE 23 HB -0.52 -0.01 0.03 -0.04 1.89 1.34 2l0aA12 ILE 23 HG12 -0.12 0.00 -0.19 -0.04 1.49 1.14 2l0aA12 ILE 23 HG13 -0.64 0.03 -0.14 -0.04 1.21 0.42 2l0aA12 ILE 23 HG23 -0.13 0.01 -0.10 -0.04 0.93 0.67 2l0aA12 ILE 23 HD13 -0.18 0.00 -0.15 -0.04 0.88 0.51 2l0aA12 TYR 24 H 0.08 0.41 0.23 -0.55 8.29 8.46 2l0aA12 TYR 24 HA 0.01 0.16 0.95 -0.75 4.56 4.93 2l0aA12 TYR 24 HB2 0.11 -0.01 0.09 -0.04 3.06 3.20 2l0aA12 TYR 24 HB3 -0.01 0.05 0.06 -0.04 2.98 3.05 2l0aA12 TYR 24 HD2 0.05 -0.01 0.05 -0.04 7.15 7.20 2l0aA12 TYR 24 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 2l0aA12 ASP 25 H 0.10 0.14 0.16 -0.55 8.40 8.25 2l0aA12 ASP 25 HA -0.07 0.12 0.55 -0.75 4.63 4.47 2l0aA12 ASP 25 HB2 0.01 -0.03 0.15 -0.04 2.71 2.80 2l0aA12 ASP 25 HB3 -0.04 0.04 0.08 -0.04 2.70 2.73 2l0aA12 PHE 26 H -0.33 0.52 0.27 -0.55 8.34 8.24 2l0aA12 PHE 26 HA -0.38 0.07 0.63 -0.75 4.62 4.19 2l0aA12 PHE 26 HB2 -1.24 0.09 -0.24 -0.04 3.15 1.72 2l0aA12 PHE 26 HB3 -1.40 -0.00 -0.05 -0.04 3.06 1.57 2l0aA12 PHE 26 HD2 -0.34 0.10 -0.09 -0.04 7.28 6.91 2l0aA12 PHE 26 HE2 0.06 -0.05 -0.09 -0.04 7.38 7.25 2l0aA12 PHE 26 HZ 0.09 -0.19 0.03 -0.04 7.32 7.20 2l0aA12 GLU 27 H -0.86 0.20 0.11 -0.55 8.60 7.51 2l0aA12 GLU 27 HA -0.38 0.08 0.90 -0.75 4.29 4.13 2l0aA12 GLU 27 HB2 -0.26 -0.02 -0.04 -0.04 2.09 1.74 2l0aA12 GLU 27 HB3 -0.35 0.02 0.02 -0.04 1.99 1.64 2l0aA12 GLU 27 HG2 -0.20 0.17 -0.16 -0.04 2.34 2.11 2l0aA12 GLU 27 HG3 -0.15 -0.05 0.03 -0.04 2.34 2.14 2l0aA12 ALA 28 H -0.19 0.08 -0.09 -0.55 8.40 7.65 2l0aA12 ALA 28 HA 0.09 -0.08 0.13 -0.75 4.34 3.73 2l0aA12 ALA 28 HB3 0.06 0.05 -0.16 -0.04 1.41 1.32 2l0aA12 ALA 29 H 0.19 -0.00 0.19 -0.55 8.40 8.23 2l0aA12 ALA 29 HA -0.03 0.19 0.76 -0.75 4.34 4.51 2l0aA12 ALA 29 HB3 0.13 -0.01 0.10 -0.04 1.41 1.59 2l0aA12 GLU 30 H 0.17 -0.05 0.09 -0.55 8.60 8.26 2l0aA12 GLU 30 HA 0.07 0.29 0.84 -0.75 4.29 4.74 2l0aA12 GLU 30 HB2 0.17 -0.04 0.05 -0.04 2.09 2.23 2l0aA12 GLU 30 HB3 0.09 -0.10 0.16 -0.04 1.99 2.10 2l0aA12 GLU 30 HG2 0.09 0.10 -0.02 -0.04 2.34 2.48 2l0aA12 GLU 30 HG3 0.15 -0.04 -0.10 -0.04 2.34 2.31 2l0aA12 ASP 31 H 0.06 0.14 0.13 -0.55 8.40 8.19 2l0aA12 ASP 31 HA 0.05 0.18 0.34 -0.75 4.63 4.45 2l0aA12 ASP 31 HB2 0.03 -0.03 0.11 -0.04 2.71 2.77 2l0aA12 ASP 31 HB3 0.03 0.06 0.07 -0.04 2.70 2.82 2l0aA12 ASN 32 H 0.08 -0.01 -0.12 -0.55 8.53 7.93 2l0aA12 ASN 32 HA 0.07 0.27 0.67 -0.75 4.76 5.02 2l0aA12 ASN 32 HB2 0.04 -0.04 0.05 -0.04 2.88 2.89 2l0aA12 ASN 32 HB3 0.04 0.00 0.17 -0.04 2.79 2.96 2l0aA12 ASN 32 HD21 -0.04 -0.00 0.01 -0.04 7.03 6.96 2l0aA12 ASN 32 HD22 -0.03 0.02 -0.01 -0.04 7.74 7.68 2l0aA12 GLU 33 H 0.15 0.20 -0.53 -0.55 8.60 7.88 2l0aA12 GLU 33 HA 0.29 0.19 0.79 -0.75 4.29 4.81 2l0aA12 GLU 33 HB2 0.26 -0.01 0.03 -0.04 2.09 2.33 2l0aA12 GLU 33 HB3 0.45 0.10 0.12 -0.04 1.99 2.62 2l0aA12 GLU 33 HG2 0.34 0.09 -0.12 -0.04 2.34 2.61 2l0aA12 GLU 33 HG3 0.24 -0.15 -0.10 -0.04 2.34 2.29 2l0aA12 LEU 34 H 0.44 0.50 0.10 -0.55 8.37 8.86 2l0aA12 LEU 34 HA 0.23 0.18 0.52 -0.75 4.35 4.53 2l0aA12 LEU 34 HB2 0.48 0.01 -0.44 -0.04 1.64 1.65 2l0aA12 LEU 34 HB3 0.59 -0.03 -0.25 -0.04 1.64 1.91 2l0aA12 LEU 34 HG 0.24 -0.08 -0.36 -0.04 1.64 1.40 2l0aA12 LEU 34 HD13 0.25 -0.00 -0.31 -0.04 0.93 0.82 2l0aA12 LEU 34 HD23 0.29 -0.03 -0.28 -0.04 0.89 0.83 2l0aA12 THR 35 H 0.14 0.21 0.01 -0.55 8.28 8.09 2l0aA12 THR 35 HA -0.12 0.24 0.87 -0.75 4.39 4.62 2l0aA12 THR 35 HB 0.02 0.04 0.09 -0.04 4.32 4.43 2l0aA12 THR 35 HG23 -0.09 0.02 -0.05 -0.04 1.22 1.06 2l0aA12 PHE 36 H -0.40 0.69 0.30 -0.55 8.34 8.38 2l0aA12 PHE 36 HA -0.05 0.03 0.42 -0.75 4.62 4.27 2l0aA12 PHE 36 HB2 -0.09 -0.03 0.05 -0.04 3.15 3.04 2l0aA12 PHE 36 HB3 -0.08 0.07 -0.08 -0.04 3.06 2.93 2l0aA12 PHE 36 HD2 -0.02 0.08 -0.50 -0.04 7.28 6.81 2l0aA12 PHE 36 HE2 -0.08 0.01 -0.19 -0.04 7.38 7.08 2l0aA12 PHE 36 HZ -0.01 -0.07 -0.17 -0.04 7.32 7.03 2l0aA12 LYS 37 H 0.16 0.10 0.11 -0.55 8.42 8.24 2l0aA12 LYS 37 HA 0.02 0.07 0.61 -0.75 4.32 4.26 2l0aA12 LYS 37 HB2 0.10 -0.03 0.08 -0.04 1.87 1.98 2l0aA12 LYS 37 HB3 0.06 0.16 -0.02 -0.04 1.79 1.95 2l0aA12 LYS 37 HG2 0.04 0.04 -0.01 -0.04 1.46 1.50 2l0aA12 LYS 37 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 2l0aA12 LYS 37 HD2 -0.01 -0.01 -0.39 -0.04 1.69 1.24 2l0aA12 LYS 37 HD3 0.05 -0.01 -0.10 -0.04 1.68 1.58 2l0aA12 LYS 37 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 2l0aA12 LYS 37 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.88 2l0aA12 ALA 38 H 0.04 0.08 0.08 -0.55 8.40 8.05 2l0aA12 ALA 38 HA 0.10 0.09 0.15 -0.75 4.34 3.93 2l0aA12 ALA 38 HB3 0.04 0.02 -0.15 -0.04 1.41 1.28 2l0aA12 GLY 39 H 0.04 0.51 0.16 -0.55 8.43 8.59 2l0aA12 GLY 39 HA2 0.00 0.07 0.38 -0.51 4.01 3.95 2l0aA12 GLY 39 HA3 0.02 0.11 0.72 -0.51 4.01 4.35 2l0aA12 GLU 40 H 0.06 0.24 -0.18 -0.55 8.60 8.17 2l0aA12 GLU 40 HA 0.04 0.12 0.57 -0.75 4.29 4.27 2l0aA12 GLU 40 HB2 0.01 0.08 0.03 -0.04 2.09 2.17 2l0aA12 GLU 40 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.96 2l0aA12 GLU 40 HG2 0.10 0.09 -0.22 -0.04 2.34 2.28 2l0aA12 GLU 40 HG3 0.11 -0.18 0.04 -0.04 2.34 2.27 2l0aA12 ILE 41 H -0.01 0.13 0.18 -0.55 8.25 8.00 2l0aA12 ILE 41 HA -0.08 0.28 1.02 -0.75 4.18 4.65 2l0aA12 ILE 41 HB -0.01 -0.04 0.16 -0.04 1.89 1.96 2l0aA12 ILE 41 HG12 -0.00 -0.02 -0.05 -0.04 1.49 1.38 2l0aA12 ILE 41 HG13 -0.00 0.01 -0.02 -0.04 1.21 1.15 2l0aA12 ILE 41 HG23 -0.02 0.00 -0.20 -0.04 0.93 0.67 2l0aA12 ILE 41 HD13 -0.02 0.03 -0.15 -0.04 0.88 0.70 2l0aA12 ILE 42 H -0.16 0.76 0.30 -0.55 8.25 8.60 2l0aA12 ILE 42 HA -0.19 0.22 0.89 -0.75 4.18 4.34 2l0aA12 ILE 42 HB -0.32 -0.03 0.04 -0.04 1.89 1.54 2l0aA12 ILE 42 HG12 -1.81 -0.00 -0.20 -0.04 1.49 -0.56 2l0aA12 ILE 42 HG13 -0.81 0.01 -0.26 -0.04 1.21 0.11 2l0aA12 ILE 42 HG23 -0.17 -0.00 -0.34 -0.04 0.93 0.38 2l0aA12 ILE 42 HD13 -0.65 -0.03 -0.25 -0.04 0.88 -0.08 2l0aA12 THR 43 H -0.03 0.47 0.25 -0.55 8.28 8.42 2l0aA12 THR 43 HA 0.03 0.15 0.82 -0.75 4.39 4.64 2l0aA12 THR 43 HB 0.01 -0.01 0.20 -0.04 4.32 4.48 2l0aA12 THR 43 HG23 0.01 0.03 -0.23 -0.04 1.22 0.98 2l0aA12 VAL 44 H 0.11 0.55 0.21 -0.55 8.24 8.56 2l0aA12 VAL 44 HA 0.17 -0.06 0.58 -0.75 4.13 4.07 2l0aA12 VAL 44 HB 0.41 -0.01 -0.08 -0.04 2.12 2.40 2l0aA12 VAL 44 HG13 -0.00 0.10 0.05 -0.04 0.97 1.08 2l0aA12 VAL 44 HG23 -0.03 -0.06 -0.40 -0.04 0.95 0.43 2l0aA12 LEU 45 H 0.06 0.42 0.50 -0.55 8.37 8.80 2l0aA12 LEU 45 HA -0.02 0.13 0.62 -0.75 4.35 4.33 2l0aA12 LEU 45 HB2 0.01 0.03 0.02 -0.04 1.64 1.66 2l0aA12 LEU 45 HB3 -0.02 -0.02 0.07 -0.04 1.64 1.63 2l0aA12 LEU 45 HG 0.04 0.02 -0.02 -0.04 1.64 1.65 2l0aA12 LEU 45 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 2l0aA12 LEU 45 HD23 0.00 0.00 -0.13 -0.04 0.89 0.73 2l0aA12 ASP 46 H -0.05 0.45 0.04 -0.55 8.40 8.29 2l0aA12 ASP 46 HA -0.12 0.13 0.72 -0.75 4.63 4.61 2l0aA12 ASP 46 HB2 -0.05 0.13 -0.16 -0.04 2.71 2.59 2l0aA12 ASP 46 HB3 -0.04 -0.03 0.17 -0.04 2.70 2.75 2l0aA12 ASP 47 H -0.31 0.26 -0.01 -0.55 8.40 7.80 2l0aA12 ASP 47 HA -0.74 0.22 0.90 -0.75 4.63 4.25 2l0aA12 ASP 47 HB2 -1.79 0.06 0.09 -0.04 2.71 1.03 2l0aA12 ASP 47 HB3 -1.52 -0.02 -0.00 -0.04 2.70 1.12 2l0aA12 SER 48 H -0.18 0.06 -0.40 -0.55 8.46 7.40 2l0aA12 SER 48 HA -0.11 0.04 0.20 -0.75 4.49 3.87 2l0aA12 SER 48 HB2 -0.05 0.02 0.06 -0.04 3.95 3.93 2l0aA12 SER 48 HB3 -0.08 -0.02 0.08 -0.04 3.93 3.88 2l0aA12 ASP 49 H -0.06 0.18 -0.51 -0.55 8.40 7.46 2l0aA12 ASP 49 HA 0.05 0.26 0.94 -0.75 4.63 5.12 2l0aA12 ASP 49 HB2 0.09 0.03 -0.07 -0.04 2.71 2.72 2l0aA12 ASP 49 HB3 0.24 -0.03 0.10 -0.04 2.70 2.98 2l0aA12 PRO 50 HA 0.37 0.11 0.25 -0.51 4.44 4.66 2l0aA12 PRO 50 HB2 0.08 0.05 -0.03 -0.04 2.28 2.33 2l0aA12 PRO 50 HB3 0.12 0.04 0.09 -0.04 2.02 2.23 2l0aA12 PRO 50 HG2 0.07 -0.02 0.06 -0.04 2.03 2.11 2l0aA12 PRO 50 HG3 0.06 0.06 0.07 -0.04 2.03 2.18 2l0aA12 PRO 50 HD2 0.08 0.06 0.25 -0.04 3.68 4.03 2l0aA12 PRO 50 HD3 0.05 0.21 0.14 -0.04 3.65 4.02 2l0aA12 ASN 51 H 0.12 0.00 -0.44 -0.55 8.53 7.67 2l0aA12 ASN 51 HA -0.18 0.21 0.66 -0.75 4.76 4.71 2l0aA12 ASN 51 HB2 -0.05 -0.04 -0.01 -0.04 2.88 2.74 2l0aA12 ASN 51 HB3 -0.44 0.02 0.03 -0.04 2.79 2.36 2l0aA12 ASN 51 HD21 0.11 -0.04 0.00 -0.04 7.03 7.06 2l0aA12 ASN 51 HD22 0.04 0.03 -0.02 -0.04 7.74 7.75 2l0aA12 TRP 52 H 0.26 0.12 -0.26 -0.55 7.97 7.54 2l0aA12 TRP 52 HA -0.01 0.11 0.77 -0.75 4.62 4.74 2l0aA12 TRP 52 HB2 -0.00 -0.03 0.10 -0.04 3.23 3.26 2l0aA12 TRP 52 HB3 -0.01 -0.01 -0.06 -0.04 3.23 3.11 2l0aA12 TRP 52 HD1 0.01 -0.04 -0.07 -0.04 7.22 7.08 2l0aA12 TRP 52 HE1 0.00 0.02 -0.07 -0.04 10.20 10.11 2l0aA12 TRP 52 HE3 -0.00 -0.02 -0.10 -0.04 7.59 7.42 2l0aA12 TRP 52 HZ2 0.01 0.02 -0.05 -0.04 7.44 7.38 2l0aA12 TRP 52 HZ3 0.04 -0.05 -0.08 -0.04 7.13 7.00 2l0aA12 TRP 52 HH2 0.03 -0.02 -0.04 -0.04 7.19 7.12 2l0aA12 TRP 53 H 0.01 0.26 -0.01 -0.55 7.97 7.68 2l0aA12 TRP 53 HA -0.17 0.23 0.97 -0.75 4.62 4.90 2l0aA12 TRP 53 HB2 -1.00 0.05 0.13 -0.04 3.23 2.36 2l0aA12 TRP 53 HB3 -0.52 -0.04 -0.08 -0.04 3.23 2.55 2l0aA12 TRP 53 HD1 -0.16 -0.10 -0.63 -0.04 7.22 6.29 2l0aA12 TRP 53 HE1 -0.07 0.02 -0.07 -0.04 10.20 10.04 2l0aA12 TRP 53 HE3 0.08 -0.05 -0.11 -0.04 7.59 7.47 2l0aA12 TRP 53 HZ2 -0.02 0.01 -0.03 -0.04 7.44 7.35 2l0aA12 TRP 53 HZ3 0.04 -0.01 -0.11 -0.04 7.13 7.00 2l0aA12 TRP 53 HH2 0.00 -0.01 -0.05 -0.04 7.19 7.09 2l0aA12 LYS 54 H -0.06 0.80 0.28 -0.55 8.42 8.89 2l0aA12 LYS 54 HA 0.10 0.21 0.87 -0.75 4.32 4.75 2l0aA12 LYS 54 HB2 0.05 -0.02 -0.04 -0.04 1.87 1.82 2l0aA12 LYS 54 HB3 0.01 -0.03 0.22 -0.04 1.79 1.95 2l0aA12 LYS 54 HG2 0.07 -0.01 -0.23 -0.04 1.46 1.25 2l0aA12 LYS 54 HG3 0.10 -0.01 -0.22 -0.04 1.46 1.29 2l0aA12 LYS 54 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.59 2l0aA12 LYS 54 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.56 2l0aA12 LYS 54 HE2 0.03 0.00 -0.10 -0.04 2.99 2.89 2l0aA12 LYS 54 HE3 0.04 0.02 -0.10 -0.04 2.99 2.92 2l0aA12 GLY 55 H 0.36 0.73 0.34 -0.55 8.43 9.31 2l0aA12 GLY 55 HA2 0.17 -0.06 1.08 -0.51 4.01 4.69 2l0aA12 GLY 55 HA3 0.38 0.01 0.13 -0.51 4.01 4.02 2l0aA12 GLU 56 H 0.08 0.53 0.21 -0.55 8.60 8.88 2l0aA12 GLU 56 HA 0.07 0.16 1.05 -0.75 4.29 4.82 2l0aA12 GLU 56 HB2 0.05 -0.02 -0.04 -0.04 2.09 2.04 2l0aA12 GLU 56 HB3 0.03 0.05 0.17 -0.04 1.99 2.19 2l0aA12 GLU 56 HG2 0.02 0.04 -0.27 -0.04 2.34 2.10 2l0aA12 GLU 56 HG3 0.04 -0.00 0.00 -0.04 2.34 2.33 2l0aA12 THR 57 H 0.03 0.68 0.35 -0.55 8.28 8.79 2l0aA12 THR 57 HA -0.10 0.24 0.92 -0.75 4.39 4.70 2l0aA12 THR 57 HB -0.35 -0.07 0.24 -0.04 4.32 4.10 2l0aA12 THR 57 HG23 -0.18 0.03 -0.20 -0.04 1.22 0.83 2l0aA12 HIS 58 H -0.41 0.18 0.20 -0.55 8.41 7.84 2l0aA12 HIS 58 HA 0.02 0.18 0.67 -0.75 4.63 4.75 2l0aA12 HIS 58 HB2 0.02 0.04 0.16 -0.04 3.26 3.45 2l0aA12 HIS 58 HB3 0.01 0.03 0.14 -0.04 3.20 3.34 2l0aA12 HIS 58 HD2 0.00 0.04 0.10 -0.04 6.97 7.08 2l0aA12 HIS 58 HE1 0.03 -0.01 -0.00 -0.04 7.75 7.72 2l0aA12 GLN 59 H -0.15 -0.08 -0.27 -0.55 8.47 7.42 2l0aA12 GLN 59 HA 0.09 0.18 0.82 -0.75 4.36 4.70 2l0aA12 GLN 59 HB2 0.02 -0.11 0.07 -0.04 2.15 2.09 2l0aA12 GLN 59 HB3 0.03 0.18 0.17 -0.04 2.02 2.36 2l0aA12 GLN 59 HG2 0.04 -0.03 -0.12 -0.04 2.40 2.25 2l0aA12 GLN 59 HG3 0.05 -0.01 -0.08 -0.04 2.39 2.31 2l0aA12 GLN 59 HE21 0.05 -0.06 -0.05 -0.04 6.97 6.88 2l0aA12 GLN 59 HE22 0.05 0.01 -0.01 -0.04 7.69 7.70 2l0aA12 GLY 60 H 0.03 0.01 0.03 -0.55 8.43 7.95 2l0aA12 GLY 60 HA2 0.05 0.09 0.29 -0.51 4.01 3.94 2l0aA12 GLY 60 HA3 0.07 0.12 0.49 -0.51 4.01 4.17 2l0aA12 ILE 61 H 0.07 0.22 0.20 -0.55 8.25 8.20 2l0aA12 ILE 61 HA 0.11 0.21 1.12 -0.75 4.18 4.88 2l0aA12 ILE 61 HB 0.06 -0.02 0.12 -0.04 1.89 2.01 2l0aA12 ILE 61 HG12 0.06 -0.00 0.05 -0.04 1.49 1.55 2l0aA12 ILE 61 HG13 0.05 -0.07 -0.16 -0.04 1.21 0.99 2l0aA12 ILE 61 HG23 0.07 0.05 -0.05 -0.04 0.93 0.96 2l0aA12 ILE 61 HD13 0.03 0.01 -0.02 -0.04 0.88 0.86 2l0aA12 GLY 62 H 0.19 0.56 0.28 -0.55 8.43 8.91 2l0aA12 GLY 62 HA2 0.14 0.07 0.30 -0.51 4.01 4.01 2l0aA12 GLY 62 HA3 0.20 0.12 -0.02 -0.51 4.01 3.81 2l0aA12 LEU 63 H 0.23 0.75 0.44 -0.55 8.37 9.24 2l0aA12 LEU 63 HA 0.17 0.30 0.97 -0.75 4.35 5.03 2l0aA12 LEU 63 HB2 0.33 -0.02 0.01 -0.04 1.64 1.92 2l0aA12 LEU 63 HB3 0.38 -0.05 -0.06 -0.04 1.64 1.86 2l0aA12 LEU 63 HG 0.12 -0.01 -0.23 -0.04 1.64 1.48 2l0aA12 LEU 63 HD13 0.08 -0.04 -0.01 -0.04 0.93 0.92 2l0aA12 LEU 63 HD23 0.11 -0.02 -0.12 -0.04 0.89 0.82 2l0aA12 PHE 64 H -0.26 0.57 0.22 -0.55 8.34 8.31 2l0aA12 PHE 64 HA 0.05 0.09 0.67 -0.75 4.62 4.68 2l0aA12 PHE 64 HB2 -0.37 -0.10 0.05 -0.04 3.15 2.68 2l0aA12 PHE 64 HB3 0.33 0.10 -0.03 -0.04 3.06 3.43 2l0aA12 PHE 64 HD2 -0.05 -0.07 -0.13 -0.04 7.28 6.99 2l0aA12 PHE 64 HE2 0.02 -0.04 -0.13 -0.04 7.38 7.18 2l0aA12 PHE 64 HZ 0.24 -0.00 -0.20 -0.04 7.32 7.32 2l0aA12 PRO 65 HA -0.55 0.46 0.61 -0.51 4.44 4.45 2l0aA12 PRO 65 HB2 -0.85 0.06 0.01 -0.04 2.28 1.46 2l0aA12 PRO 65 HB3 -1.83 0.00 0.06 -0.04 2.02 0.21 2l0aA12 PRO 65 HG2 -0.28 0.04 0.06 -0.04 2.03 1.81 2l0aA12 PRO 65 HG3 -0.36 0.03 0.02 -0.04 2.03 1.68 2l0aA12 PRO 65 HD2 -0.07 0.07 0.17 -0.04 3.68 3.81 2l0aA12 PRO 65 HD3 0.11 0.12 -0.01 -0.04 3.65 3.82 2l0aA12 SER 66 H -0.35 0.07 -0.05 -0.55 8.46 7.58 2l0aA12 SER 66 HA -0.23 0.10 0.31 -0.75 4.49 3.92 2l0aA12 SER 66 HB2 -0.13 -0.05 -0.07 -0.04 3.95 3.66 2l0aA12 SER 66 HB3 -0.04 0.07 0.01 -0.04 3.93 3.93 2l0aA12 ASN 67 H -0.62 0.02 -0.61 -0.55 8.53 6.77 2l0aA12 ASN 67 HA -0.46 -0.04 0.30 -0.75 4.76 3.81 2l0aA12 ASN 67 HB2 -0.38 0.11 -0.05 -0.04 2.88 2.51 2l0aA12 ASN 67 HB3 -0.25 0.18 0.15 -0.04 2.79 2.83 2l0aA12 ASN 67 HD21 -0.19 0.02 0.07 -0.04 7.03 6.89 2l0aA12 ASN 67 HD22 -0.20 -0.02 0.04 -0.04 7.74 7.52 2l0aA12 PHE 68 H -1.15 0.08 -0.05 -0.55 8.34 6.66 2l0aA12 PHE 68 HA 0.13 0.29 0.79 -0.75 4.62 5.07 2l0aA12 PHE 68 HB2 0.15 -0.03 0.14 -0.04 3.15 3.37 2l0aA12 PHE 68 HB3 0.09 0.08 -0.05 -0.04 3.06 3.13 2l0aA12 PHE 68 HD2 -0.06 0.04 -0.21 -0.04 7.28 7.01 2l0aA12 PHE 68 HE2 -0.60 -0.00 -0.10 -0.04 7.38 6.64 2l0aA12 PHE 68 HZ -0.69 0.01 -0.04 -0.04 7.32 6.57 2l0aA12 VAL 69 H -0.10 0.17 -0.24 -0.55 8.24 7.52 2l0aA12 VAL 69 HA 0.02 0.01 0.99 -0.75 4.13 4.38 2l0aA12 VAL 69 HB -0.07 0.04 -0.18 -0.04 2.12 1.87 2l0aA12 VAL 69 HG13 -0.01 -0.04 -0.26 -0.04 0.97 0.62 2l0aA12 VAL 69 HG23 -0.08 -0.01 -0.20 -0.04 0.95 0.61 2l0aA12 THR 70 H -0.05 0.68 0.26 -0.55 8.28 8.62 2l0aA12 THR 70 HA -0.08 0.17 0.80 -0.75 4.39 4.52 2l0aA12 THR 70 HB -0.06 0.05 -0.14 -0.04 4.32 4.13 2l0aA12 THR 70 HG23 -0.05 0.03 -0.04 -0.04 1.22 1.12 2l0aA12 ALA 71 H -0.03 0.21 0.09 -0.55 8.40 8.12 2l0aA12 ALA 71 HA 0.03 0.13 0.84 -0.75 4.34 4.58 2l0aA12 ALA 71 HB3 0.08 0.02 0.07 -0.04 1.41 1.54 2l0aA12 ASP 72 H 0.01 0.20 0.12 -0.55 8.40 8.19 2l0aA12 ASP 72 HA 0.00 0.17 0.50 -0.75 4.63 4.55 2l0aA12 ASP 72 HB2 0.00 0.02 0.09 -0.04 2.71 2.78 2l0aA12 ASP 72 HB3 0.00 0.03 0.06 -0.04 2.70 2.75