============================================================================= 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 -51.032 6.400 -6.104 -99.200 -91.000 HIS 4 0.900 -43.907 3.742 -13.214 -99.200 -91.000 HIS 5 0.900 -42.233 2.517 -4.474 -99.200 -91.000 HIS 6 0.900 -40.986 -2.533 -11.476 -99.200 -91.000 HIS 7 0.900 -36.895 2.129 -7.404 -99.200 -91.000 HIS 8 0.900 -32.765 -1.685 -11.565 -99.200 -91.000 HIS 10 0.900 -30.587 -3.611 -4.309 -99.200 -91.000 HIS 13 0.900 -22.063 -10.056 -6.606 -99.200 -91.000 HIS 15 0.900 -14.635 -9.339 -6.136 -99.200 -91.000 TYR 24 0.840 7.649 -0.297 10.259 -99.200 -91.000 PHE 26 1.000 6.470 5.006 0.291 -99.200 -91.000 PHE 36 1.000 -0.268 2.871 2.815 -99.200 -91.000 TRP 52 1.040 7.015 -2.940 -9.428 -99.200 -91.000 TRP6 52 1.020 7.225 -0.725 -8.653 -99.200 -91.000 TRP 53 1.040 2.444 -7.529 -3.357 -99.200 -91.000 TRP6 53 1.020 1.376 -8.571 -1.528 -99.200 -91.000 HIS 58 0.900 -11.695 3.977 3.785 -99.200 -91.000 PHE 64 1.000 0.956 -2.119 -1.142 -99.200 -91.000 PHE 68 1.000 5.062 0.969 2.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2l0aA6 MET 1 HA 0.07 -0.02 0.18 -0.75 4.52 3.99 2l0aA6 MET 1 HB2 0.03 -0.01 -0.03 -0.04 2.15 2.09 2l0aA6 MET 1 HB3 0.01 -0.00 0.05 -0.04 2.03 2.05 2l0aA6 MET 1 HG2 -0.02 -0.00 0.07 -0.04 2.63 2.63 2l0aA6 MET 1 HG3 -0.01 -0.01 -0.00 -0.04 2.56 2.49 2l0aA6 MET 1 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 2l0aA6 GLY 2 H -0.09 0.15 0.08 -0.55 8.43 8.02 2l0aA6 GLY 2 HA2 0.00 0.02 0.40 -0.51 4.01 3.92 2l0aA6 GLY 2 HA3 -0.05 -0.02 0.30 -0.51 4.01 3.72 2l0aA6 HIS 3 H 0.10 0.17 0.11 -0.55 8.41 8.25 2l0aA6 HIS 3 HA 0.07 0.13 0.76 -0.75 4.63 4.84 2l0aA6 HIS 3 HB2 0.04 -0.00 0.15 -0.04 3.26 3.41 2l0aA6 HIS 3 HB3 0.06 -0.03 0.02 -0.04 3.20 3.21 2l0aA6 HIS 3 HD2 0.04 -0.05 -0.02 -0.04 6.97 6.90 2l0aA6 HIS 3 HE1 0.02 -0.01 -0.12 -0.04 7.75 7.59 2l0aA6 HIS 4 H 0.16 0.21 -0.02 -0.55 8.41 8.21 2l0aA6 HIS 4 HA 0.06 0.14 0.58 -0.75 4.63 4.66 2l0aA6 HIS 4 HB2 0.00 -0.02 0.02 -0.04 3.26 3.23 2l0aA6 HIS 4 HB3 0.00 0.02 0.20 -0.04 3.20 3.37 2l0aA6 HIS 4 HD2 -0.04 -0.01 -0.00 -0.04 6.97 6.88 2l0aA6 HIS 4 HE1 -0.04 -0.00 -0.04 -0.04 7.75 7.62 2l0aA6 HIS 5 H 0.09 0.38 0.07 -0.55 8.41 8.41 2l0aA6 HIS 5 HA 0.01 0.16 0.92 -0.75 4.63 4.97 2l0aA6 HIS 5 HB2 0.06 -0.01 -0.08 -0.04 3.26 3.19 2l0aA6 HIS 5 HB3 0.02 0.02 0.15 -0.04 3.20 3.35 2l0aA6 HIS 5 HD2 0.06 -0.03 -0.40 -0.04 6.97 6.56 2l0aA6 HIS 5 HE1 0.06 -0.01 -0.03 -0.04 7.75 7.72 2l0aA6 HIS 6 H -0.21 0.28 0.03 -0.55 8.41 7.97 2l0aA6 HIS 6 HA 0.00 0.10 0.70 -0.75 4.63 4.68 2l0aA6 HIS 6 HB2 -0.19 0.08 -0.22 -0.04 3.26 2.89 2l0aA6 HIS 6 HB3 -0.27 -0.03 -0.06 -0.04 3.20 2.80 2l0aA6 HIS 6 HD2 -0.03 -0.04 -0.24 -0.04 6.97 6.62 2l0aA6 HIS 6 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.67 2l0aA6 HIS 7 H -0.33 0.23 0.16 -0.55 8.41 7.93 2l0aA6 HIS 7 HA -0.22 0.15 0.78 -0.75 4.63 4.58 2l0aA6 HIS 7 HB2 -0.17 -0.02 0.01 -0.04 3.26 3.05 2l0aA6 HIS 7 HB3 -0.30 0.09 0.07 -0.04 3.20 3.02 2l0aA6 HIS 7 HD2 -0.15 -0.04 -0.20 -0.04 6.97 6.54 2l0aA6 HIS 7 HE1 -0.08 -0.01 0.01 -0.04 7.75 7.63 2l0aA6 HIS 8 H -0.52 0.12 0.13 -0.55 8.41 7.59 2l0aA6 HIS 8 HA -0.11 0.15 0.72 -0.75 4.63 4.63 2l0aA6 HIS 8 HB2 -0.02 -0.08 0.18 -0.04 3.26 3.29 2l0aA6 HIS 8 HB3 -0.00 0.00 0.05 -0.04 3.20 3.21 2l0aA6 HIS 8 HD2 0.03 -0.01 0.03 -0.04 6.97 6.98 2l0aA6 HIS 8 HE1 0.02 0.00 0.00 -0.04 7.75 7.73 2l0aA6 SER 9 H 0.09 0.07 0.13 -0.55 8.46 8.21 2l0aA6 SER 9 HA -0.19 0.13 0.52 -0.75 4.49 4.19 2l0aA6 SER 9 HB2 0.02 -0.09 0.14 -0.04 3.95 3.97 2l0aA6 SER 9 HB3 0.00 0.05 0.12 -0.04 3.93 4.07 2l0aA6 HIS 10 H -0.06 0.10 0.15 -0.55 8.41 8.05 2l0aA6 HIS 10 HA 0.08 0.18 0.56 -0.75 4.63 4.69 2l0aA6 HIS 10 HB2 0.04 0.00 0.05 -0.04 3.26 3.32 2l0aA6 HIS 10 HB3 0.03 0.06 0.06 -0.04 3.20 3.30 2l0aA6 HIS 10 HD2 -0.03 0.01 -0.02 -0.04 6.97 6.89 2l0aA6 HIS 10 HE1 -0.02 -0.00 -0.00 -0.04 7.75 7.68 2l0aA6 MET 11 H 0.14 -0.01 -0.05 -0.55 8.47 7.99 2l0aA6 MET 11 HA 0.12 -0.01 0.31 -0.75 4.52 4.19 2l0aA6 MET 11 HB2 0.07 -0.03 -0.23 -0.04 2.15 1.92 2l0aA6 MET 11 HB3 0.08 0.19 0.19 -0.04 2.03 2.44 2l0aA6 MET 11 HG2 0.08 -0.04 -0.02 -0.04 2.63 2.61 2l0aA6 MET 11 HG3 0.04 0.00 -0.04 -0.04 2.56 2.52 2l0aA6 MET 11 HE3 0.06 -0.00 -0.05 -0.04 2.10 2.06 2l0aA6 ASN 12 H 0.08 0.64 0.19 -0.55 8.53 8.90 2l0aA6 ASN 12 HA -0.11 -0.01 0.46 -0.75 4.76 4.34 2l0aA6 ASN 12 HB2 0.02 0.02 0.10 -0.04 2.88 2.98 2l0aA6 ASN 12 HB3 -0.06 0.03 -0.00 -0.04 2.79 2.72 2l0aA6 ASN 12 HD21 -0.00 -0.02 0.04 -0.04 7.03 7.01 2l0aA6 ASN 12 HD22 0.01 0.00 0.06 -0.04 7.74 7.77 2l0aA6 HIS 13 H -0.55 0.13 0.17 -0.55 8.41 7.62 2l0aA6 HIS 13 HA 0.02 0.17 0.78 -0.75 4.63 4.85 2l0aA6 HIS 13 HB2 0.03 -0.09 0.11 -0.04 3.26 3.28 2l0aA6 HIS 13 HB3 0.04 0.06 -0.12 -0.04 3.20 3.13 2l0aA6 HIS 13 HD2 0.06 0.20 -0.24 -0.04 6.97 6.95 2l0aA6 HIS 13 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.70 2l0aA6 GLN 14 H 0.16 0.11 0.11 -0.55 8.47 8.31 2l0aA6 GLN 14 HA 0.06 0.07 0.48 -0.75 4.36 4.21 2l0aA6 GLN 14 HB2 0.07 -0.01 0.14 -0.04 2.15 2.30 2l0aA6 GLN 14 HB3 0.04 0.02 -0.04 -0.04 2.02 2.00 2l0aA6 GLN 14 HG2 0.03 0.02 0.01 -0.04 2.40 2.42 2l0aA6 GLN 14 HG3 0.03 0.04 -0.00 -0.04 2.39 2.42 2l0aA6 GLN 14 HE21 0.04 0.02 0.04 -0.04 6.97 7.02 2l0aA6 GLN 14 HE22 0.03 0.01 0.04 -0.04 7.69 7.73 2l0aA6 HIS 15 H 0.10 0.18 0.15 -0.55 8.41 8.31 2l0aA6 HIS 15 HA 0.06 0.13 0.86 -0.75 4.63 4.93 2l0aA6 HIS 15 HB2 -0.06 0.04 0.01 -0.04 3.26 3.21 2l0aA6 HIS 15 HB3 -0.03 -0.01 0.16 -0.04 3.20 3.27 2l0aA6 HIS 15 HD2 -0.02 -0.03 -0.17 -0.04 6.97 6.70 2l0aA6 HIS 15 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.68 2l0aA6 GLU 16 H -0.16 0.18 0.05 -0.55 8.60 8.13 2l0aA6 GLU 16 HA -0.05 0.01 0.33 -0.75 4.29 3.82 2l0aA6 GLU 16 HB2 -0.06 0.01 0.07 -0.04 2.09 2.07 2l0aA6 GLU 16 HB3 -0.13 0.00 0.15 -0.04 1.99 1.97 2l0aA6 GLU 16 HG2 -0.06 -0.01 -0.27 -0.04 2.34 1.95 2l0aA6 GLU 16 HG3 -0.04 0.00 -0.06 -0.04 2.34 2.21 2l0aA6 ALA 17 H -0.03 0.18 0.20 -0.55 8.40 8.20 2l0aA6 ALA 17 HA -0.05 0.11 0.89 -0.75 4.34 4.54 2l0aA6 ALA 17 HB3 0.05 0.02 -0.02 -0.04 1.41 1.42 2l0aA6 ARG 18 H -0.03 0.13 0.10 -0.55 8.46 8.11 2l0aA6 ARG 18 HA 0.00 0.00 0.41 -0.75 4.34 4.00 2l0aA6 ARG 18 HB2 0.02 0.01 0.05 -0.04 1.90 1.93 2l0aA6 ARG 18 HB3 -0.02 0.01 0.12 -0.04 1.80 1.87 2l0aA6 ARG 18 HG2 -0.02 -0.01 -0.07 -0.04 1.67 1.53 2l0aA6 ARG 18 HG3 -0.06 -0.00 -0.02 -0.04 1.67 1.54 2l0aA6 ARG 18 HD2 -0.06 -0.00 0.07 -0.04 3.22 3.19 2l0aA6 ARG 18 HD3 -0.04 -0.17 0.18 -0.04 3.22 3.16 2l0aA6 LYS 19 H 0.03 0.15 0.24 -0.55 8.42 8.27 2l0aA6 LYS 19 HA 0.04 0.18 1.03 -0.75 4.32 4.81 2l0aA6 LYS 19 HB2 0.01 -0.05 0.02 -0.04 1.87 1.82 2l0aA6 LYS 19 HB3 0.00 0.00 -0.10 -0.04 1.79 1.66 2l0aA6 LYS 19 HG2 -0.00 -0.04 -0.11 -0.04 1.46 1.27 2l0aA6 LYS 19 HG3 0.01 0.23 -0.33 -0.04 1.46 1.33 2l0aA6 LYS 19 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.56 2l0aA6 LYS 19 HD3 -0.00 -0.03 -0.10 -0.04 1.68 1.51 2l0aA6 LYS 19 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.88 2l0aA6 LYS 19 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 2l0aA6 VAL 20 H 0.03 0.70 0.34 -0.55 8.24 8.76 2l0aA6 VAL 20 HA 0.05 0.00 1.08 -0.75 4.13 4.51 2l0aA6 VAL 20 HB 0.08 0.03 -0.16 -0.04 2.12 2.02 2l0aA6 VAL 20 HG13 0.26 -0.02 -0.27 -0.04 0.97 0.89 2l0aA6 VAL 20 HG23 0.09 0.02 -0.07 -0.04 0.95 0.95 2l0aA6 ARG 21 H 0.02 0.57 0.38 -0.55 8.46 8.87 2l0aA6 ARG 21 HA -0.00 0.18 0.85 -0.75 4.34 4.62 2l0aA6 ARG 21 HB2 0.01 0.11 0.07 -0.04 1.90 2.04 2l0aA6 ARG 21 HB3 -0.00 -0.05 0.04 -0.04 1.80 1.75 2l0aA6 ARG 21 HG2 0.01 0.05 -0.14 -0.04 1.67 1.54 2l0aA6 ARG 21 HG3 0.01 0.05 -0.05 -0.04 1.67 1.64 2l0aA6 ARG 21 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.17 2l0aA6 ARG 21 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2l0aA6 ALA 22 H 0.03 0.61 0.20 -0.55 8.40 8.70 2l0aA6 ALA 22 HA 0.15 0.05 0.67 -0.75 4.34 4.45 2l0aA6 ALA 22 HB3 0.28 -0.02 0.05 -0.04 1.41 1.68 2l0aA6 ILE 23 H 0.03 0.36 0.37 -0.55 8.25 8.46 2l0aA6 ILE 23 HA -0.14 0.12 0.78 -0.75 4.18 4.19 2l0aA6 ILE 23 HB -0.54 -0.02 0.01 -0.04 1.89 1.30 2l0aA6 ILE 23 HG12 -0.07 0.03 -0.20 -0.04 1.49 1.21 2l0aA6 ILE 23 HG13 -0.50 0.02 -0.12 -0.04 1.21 0.56 2l0aA6 ILE 23 HG23 -0.11 0.01 -0.13 -0.04 0.93 0.66 2l0aA6 ILE 23 HD13 -0.12 0.00 -0.15 -0.04 0.88 0.58 2l0aA6 TYR 24 H 0.07 0.44 0.21 -0.55 8.29 8.46 2l0aA6 TYR 24 HA 0.00 0.13 0.86 -0.75 4.56 4.80 2l0aA6 TYR 24 HB2 0.08 -0.01 0.08 -0.04 3.06 3.17 2l0aA6 TYR 24 HB3 -0.02 0.04 0.08 -0.04 2.98 3.04 2l0aA6 TYR 24 HD2 0.05 -0.01 0.04 -0.04 7.15 7.19 2l0aA6 TYR 24 HE2 0.02 0.01 -0.03 -0.04 6.85 6.81 2l0aA6 ASP 25 H 0.06 0.13 0.14 -0.55 8.40 8.19 2l0aA6 ASP 25 HA -0.18 0.09 0.48 -0.75 4.63 4.26 2l0aA6 ASP 25 HB2 -0.12 0.11 0.14 -0.04 2.71 2.81 2l0aA6 ASP 25 HB3 -0.03 -0.25 0.20 -0.04 2.70 2.57 2l0aA6 PHE 26 H -0.47 0.56 0.21 -0.55 8.34 8.08 2l0aA6 PHE 26 HA -0.40 0.06 0.63 -0.75 4.62 4.17 2l0aA6 PHE 26 HB2 -1.47 0.08 -0.22 -0.04 3.15 1.51 2l0aA6 PHE 26 HB3 -1.30 0.00 0.02 -0.04 3.06 1.74 2l0aA6 PHE 26 HD2 -0.19 0.10 -0.09 -0.04 7.28 7.06 2l0aA6 PHE 26 HE2 0.08 -0.06 -0.03 -0.04 7.38 7.33 2l0aA6 PHE 26 HZ 0.10 -0.10 0.06 -0.04 7.32 7.34 2l0aA6 GLU 27 H -0.57 0.16 0.07 -0.55 8.60 7.71 2l0aA6 GLU 27 HA -0.27 0.04 0.83 -0.75 4.29 4.14 2l0aA6 GLU 27 HB2 -0.25 -0.02 0.07 -0.04 2.09 1.85 2l0aA6 GLU 27 HB3 -0.31 0.04 -0.01 -0.04 1.99 1.67 2l0aA6 GLU 27 HG2 -0.13 0.04 -0.06 -0.04 2.34 2.15 2l0aA6 GLU 27 HG3 -0.13 -0.01 0.00 -0.04 2.34 2.16 2l0aA6 ALA 28 H -0.12 0.07 -0.02 -0.55 8.40 7.78 2l0aA6 ALA 28 HA 0.17 -0.05 0.05 -0.75 4.34 3.76 2l0aA6 ALA 28 HB3 0.12 0.04 -0.25 -0.04 1.41 1.27 2l0aA6 ALA 29 H 0.16 0.06 0.16 -0.55 8.40 8.24 2l0aA6 ALA 29 HA -0.04 0.11 0.48 -0.75 4.34 4.13 2l0aA6 ALA 29 HB3 0.20 -0.01 0.11 -0.04 1.41 1.67 2l0aA6 GLU 30 H 0.20 0.02 -0.02 -0.55 8.60 8.26 2l0aA6 GLU 30 HA 0.07 0.28 0.84 -0.75 4.29 4.73 2l0aA6 GLU 30 HB2 0.16 -0.04 0.03 -0.04 2.09 2.20 2l0aA6 GLU 30 HB3 0.08 -0.05 0.09 -0.04 1.99 2.08 2l0aA6 GLU 30 HG2 0.08 0.12 -0.03 -0.04 2.34 2.47 2l0aA6 GLU 30 HG3 0.14 -0.04 -0.16 -0.04 2.34 2.24 2l0aA6 ASP 31 H 0.06 0.19 0.12 -0.55 8.40 8.21 2l0aA6 ASP 31 HA 0.06 0.15 0.26 -0.75 4.63 4.35 2l0aA6 ASP 31 HB2 0.04 -0.02 0.07 -0.04 2.71 2.75 2l0aA6 ASP 31 HB3 0.04 0.06 0.10 -0.04 2.70 2.86 2l0aA6 ASN 32 H 0.08 -0.03 -0.38 -0.55 8.53 7.65 2l0aA6 ASN 32 HA 0.06 0.19 0.63 -0.75 4.76 4.89 2l0aA6 ASN 32 HB2 -0.01 0.01 0.12 -0.04 2.88 2.95 2l0aA6 ASN 32 HB3 -0.00 0.01 0.05 -0.04 2.79 2.81 2l0aA6 ASN 32 HD21 0.07 0.01 -0.04 -0.04 7.03 7.02 2l0aA6 ASN 32 HD22 0.03 -0.02 -0.01 -0.04 7.74 7.70 2l0aA6 GLU 33 H 0.17 0.40 -0.35 -0.55 8.60 8.27 2l0aA6 GLU 33 HA 0.31 0.05 0.89 -0.75 4.29 4.79 2l0aA6 GLU 33 HB2 0.31 0.06 0.08 -0.04 2.09 2.51 2l0aA6 GLU 33 HB3 0.50 0.06 0.12 -0.04 1.99 2.63 2l0aA6 GLU 33 HG2 0.42 0.06 -0.08 -0.04 2.34 2.70 2l0aA6 GLU 33 HG3 0.30 -0.10 -0.08 -0.04 2.34 2.41 2l0aA6 LEU 34 H 0.47 0.56 0.13 -0.55 8.37 8.98 2l0aA6 LEU 34 HA 0.28 0.16 0.51 -0.75 4.35 4.54 2l0aA6 LEU 34 HB2 0.47 0.01 -0.30 -0.04 1.64 1.77 2l0aA6 LEU 34 HB3 0.66 -0.02 -0.14 -0.04 1.64 2.11 2l0aA6 LEU 34 HG 0.21 -0.06 -0.32 -0.04 1.64 1.44 2l0aA6 LEU 34 HD13 0.07 0.00 -0.23 -0.04 0.93 0.73 2l0aA6 LEU 34 HD23 0.29 -0.02 -0.28 -0.04 0.89 0.83 2l0aA6 THR 35 H 0.21 0.22 0.08 -0.55 8.28 8.23 2l0aA6 THR 35 HA 0.03 0.19 0.85 -0.75 4.39 4.70 2l0aA6 THR 35 HB 0.08 0.04 0.15 -0.04 4.32 4.56 2l0aA6 THR 35 HG23 -0.01 0.00 -0.09 -0.04 1.22 1.08 2l0aA6 PHE 36 H -0.23 0.69 0.34 -0.55 8.34 8.60 2l0aA6 PHE 36 HA 0.02 0.06 0.34 -0.75 4.62 4.30 2l0aA6 PHE 36 HB2 0.03 -0.09 0.13 -0.04 3.15 3.18 2l0aA6 PHE 36 HB3 0.05 0.09 -0.09 -0.04 3.06 3.07 2l0aA6 PHE 36 HD2 0.07 0.06 -0.47 -0.04 7.28 6.90 2l0aA6 PHE 36 HE2 0.11 -0.00 -0.17 -0.04 7.38 7.28 2l0aA6 PHE 36 HZ 0.17 -0.06 -0.17 -0.04 7.32 7.21 2l0aA6 LYS 37 H 0.26 0.15 0.13 -0.55 8.42 8.40 2l0aA6 LYS 37 HA -0.05 0.08 0.92 -0.75 4.32 4.53 2l0aA6 LYS 37 HB2 0.07 0.02 0.01 -0.04 1.87 1.93 2l0aA6 LYS 37 HB3 0.03 0.04 0.08 -0.04 1.79 1.90 2l0aA6 LYS 37 HG2 0.02 -0.07 -0.28 -0.04 1.46 1.09 2l0aA6 LYS 37 HG3 0.01 0.05 -0.06 -0.04 1.46 1.42 2l0aA6 LYS 37 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.63 2l0aA6 LYS 37 HD3 -0.08 0.07 -0.09 -0.04 1.68 1.54 2l0aA6 LYS 37 HE2 -0.03 0.03 -0.06 -0.04 2.99 2.88 2l0aA6 LYS 37 HE3 -0.07 -0.00 -0.08 -0.04 2.99 2.80 2l0aA6 ALA 38 H 0.03 0.08 0.04 -0.55 8.40 8.00 2l0aA6 ALA 38 HA 0.10 0.06 0.08 -0.75 4.34 3.84 2l0aA6 ALA 38 HB3 0.03 0.01 -0.17 -0.04 1.41 1.23 2l0aA6 GLY 39 H 0.06 0.55 0.22 -0.55 8.43 8.72 2l0aA6 GLY 39 HA2 0.02 0.03 0.39 -0.51 4.01 3.94 2l0aA6 GLY 39 HA3 0.03 0.15 0.83 -0.51 4.01 4.51 2l0aA6 GLU 40 H 0.10 0.27 -0.21 -0.55 8.60 8.21 2l0aA6 GLU 40 HA 0.04 0.08 0.49 -0.75 4.29 4.15 2l0aA6 GLU 40 HB2 0.10 0.07 0.08 -0.04 2.09 2.29 2l0aA6 GLU 40 HB3 0.02 -0.03 0.08 -0.04 1.99 2.02 2l0aA6 GLU 40 HG2 0.07 0.03 -0.00 -0.04 2.34 2.40 2l0aA6 GLU 40 HG3 0.10 0.08 -0.09 -0.04 2.34 2.39 2l0aA6 ILE 41 H 0.02 0.11 0.21 -0.55 8.25 8.04 2l0aA6 ILE 41 HA -0.04 0.23 0.92 -0.75 4.18 4.54 2l0aA6 ILE 41 HB 0.02 -0.05 0.16 -0.04 1.89 1.97 2l0aA6 ILE 41 HG12 0.02 -0.01 0.00 -0.04 1.49 1.46 2l0aA6 ILE 41 HG13 0.02 -0.00 -0.01 -0.04 1.21 1.18 2l0aA6 ILE 41 HG23 -0.01 0.00 -0.21 -0.04 0.93 0.67 2l0aA6 ILE 41 HD13 0.00 0.02 -0.12 -0.04 0.88 0.75 2l0aA6 ILE 42 H -0.10 0.77 0.32 -0.55 8.25 8.69 2l0aA6 ILE 42 HA -0.19 0.29 0.85 -0.75 4.18 4.38 2l0aA6 ILE 42 HB -0.22 -0.04 0.06 -0.04 1.89 1.65 2l0aA6 ILE 42 HG12 -1.10 -0.01 -0.20 -0.04 1.49 0.13 2l0aA6 ILE 42 HG13 -0.81 -0.00 -0.31 -0.04 1.21 0.04 2l0aA6 ILE 42 HG23 -0.22 -0.01 -0.35 -0.04 0.93 0.31 2l0aA6 ILE 42 HD13 -0.31 -0.02 -0.19 -0.04 0.88 0.31 2l0aA6 THR 43 H -0.07 0.73 0.32 -0.55 8.28 8.71 2l0aA6 THR 43 HA 0.01 0.18 0.88 -0.75 4.39 4.70 2l0aA6 THR 43 HB -0.03 -0.05 0.25 -0.04 4.32 4.46 2l0aA6 THR 43 HG23 0.01 0.04 -0.16 -0.04 1.22 1.06 2l0aA6 VAL 44 H 0.06 0.35 0.17 -0.55 8.24 8.27 2l0aA6 VAL 44 HA 0.15 0.01 0.49 -0.75 4.13 4.03 2l0aA6 VAL 44 HB 0.35 -0.03 -0.14 -0.04 2.12 2.26 2l0aA6 VAL 44 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.87 2l0aA6 VAL 44 HG23 -0.18 -0.02 -0.43 -0.04 0.95 0.27 2l0aA6 LEU 45 H 0.04 0.39 0.46 -0.55 8.37 8.71 2l0aA6 LEU 45 HA -0.02 0.09 0.52 -0.75 4.35 4.19 2l0aA6 LEU 45 HB2 0.00 -0.02 0.08 -0.04 1.64 1.66 2l0aA6 LEU 45 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.58 2l0aA6 LEU 45 HG 0.02 0.08 0.02 -0.04 1.64 1.72 2l0aA6 LEU 45 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.81 2l0aA6 LEU 45 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76 2l0aA6 ASP 46 H -0.06 0.48 0.16 -0.55 8.40 8.44 2l0aA6 ASP 46 HA -0.14 0.19 0.97 -0.75 4.63 4.89 2l0aA6 ASP 46 HB2 -0.05 -0.06 0.24 -0.04 2.71 2.81 2l0aA6 ASP 46 HB3 -0.08 -0.02 0.11 -0.04 2.70 2.68 2l0aA6 ASP 47 H -0.35 0.29 -0.02 -0.55 8.40 7.77 2l0aA6 ASP 47 HA -1.59 0.18 0.75 -0.75 4.63 3.21 2l0aA6 ASP 47 HB2 -1.95 0.02 0.06 -0.04 2.71 0.81 2l0aA6 ASP 47 HB3 -1.14 0.00 -0.12 -0.04 2.70 1.40 2l0aA6 SER 48 H -0.24 0.01 -0.29 -0.55 8.46 7.40 2l0aA6 SER 48 HA -0.10 0.06 0.28 -0.75 4.49 3.97 2l0aA6 SER 48 HB2 -0.02 0.03 0.02 -0.04 3.95 3.94 2l0aA6 SER 48 HB3 -0.07 -0.00 0.11 -0.04 3.93 3.92 2l0aA6 ASP 49 H 0.05 0.13 -0.01 -0.55 8.40 8.02 2l0aA6 ASP 49 HA 0.11 0.24 0.76 -0.75 4.63 4.98 2l0aA6 ASP 49 HB2 0.21 0.01 0.14 -0.04 2.71 3.03 2l0aA6 ASP 49 HB3 0.15 -0.05 0.03 -0.04 2.70 2.79 2l0aA6 PRO 50 HA 0.31 0.10 0.22 -0.51 4.44 4.57 2l0aA6 PRO 50 HB2 -0.02 0.01 -0.03 -0.04 2.28 2.19 2l0aA6 PRO 50 HB3 -0.01 0.05 0.09 -0.04 2.02 2.10 2l0aA6 PRO 50 HG2 0.05 0.02 0.08 -0.04 2.03 2.14 2l0aA6 PRO 50 HG3 0.15 0.10 0.08 -0.04 2.03 2.32 2l0aA6 PRO 50 HD2 0.08 0.03 0.19 -0.04 3.68 3.94 2l0aA6 PRO 50 HD3 0.13 0.33 0.32 -0.04 3.65 4.39 2l0aA6 ASN 51 H 0.03 -0.01 -0.63 -0.55 8.53 7.37 2l0aA6 ASN 51 HA -0.35 0.20 0.62 -0.75 4.76 4.47 2l0aA6 ASN 51 HB2 -0.14 -0.02 -0.05 -0.04 2.88 2.63 2l0aA6 ASN 51 HB3 -0.48 -0.00 0.04 -0.04 2.79 2.31 2l0aA6 ASN 51 HD21 0.05 -0.03 -0.03 -0.04 7.03 6.98 2l0aA6 ASN 51 HD22 0.01 0.03 -0.02 -0.04 7.74 7.71 2l0aA6 TRP 52 H 0.17 0.44 -0.26 -0.55 7.97 7.78 2l0aA6 TRP 52 HA -0.03 0.09 0.76 -0.75 4.62 4.68 2l0aA6 TRP 52 HB2 0.02 -0.05 0.08 -0.04 3.23 3.24 2l0aA6 TRP 52 HB3 -0.00 -0.01 -0.03 -0.04 3.23 3.14 2l0aA6 TRP 52 HD1 0.01 -0.04 -0.13 -0.04 7.22 7.02 2l0aA6 TRP 52 HE1 0.01 -0.00 -0.08 -0.04 10.20 10.09 2l0aA6 TRP 52 HE3 0.00 -0.04 -0.03 -0.04 7.59 7.47 2l0aA6 TRP 52 HZ2 0.02 -0.01 -0.04 -0.04 7.44 7.37 2l0aA6 TRP 52 HZ3 0.05 -0.06 -0.07 -0.04 7.13 7.01 2l0aA6 TRP 52 HH2 0.04 -0.04 -0.03 -0.04 7.19 7.12 2l0aA6 TRP 53 H -0.02 0.21 -0.07 -0.55 7.97 7.54 2l0aA6 TRP 53 HA -0.18 0.39 1.01 -0.75 4.62 5.09 2l0aA6 TRP 53 HB2 -1.00 0.08 0.11 -0.04 3.23 2.37 2l0aA6 TRP 53 HB3 -0.67 -0.05 -0.09 -0.04 3.23 2.38 2l0aA6 TRP 53 HD1 -0.14 0.07 -0.63 -0.04 7.22 6.49 2l0aA6 TRP 53 HE1 -0.06 -0.02 -0.43 -0.04 10.20 9.65 2l0aA6 TRP 53 HE3 0.15 -0.05 -0.14 -0.04 7.59 7.51 2l0aA6 TRP 53 HZ2 -0.02 0.03 -0.05 -0.04 7.44 7.36 2l0aA6 TRP 53 HZ3 0.07 -0.05 -0.12 -0.04 7.13 6.98 2l0aA6 TRP 53 HH2 0.01 -0.03 -0.05 -0.04 7.19 7.08 2l0aA6 LYS 54 H -0.07 0.70 0.29 -0.55 8.42 8.78 2l0aA6 LYS 54 HA 0.12 0.32 0.95 -0.75 4.32 4.96 2l0aA6 LYS 54 HB2 0.04 0.01 -0.05 -0.04 1.87 1.84 2l0aA6 LYS 54 HB3 0.01 -0.14 0.21 -0.04 1.79 1.82 2l0aA6 LYS 54 HG2 0.07 -0.03 -0.24 -0.04 1.46 1.22 2l0aA6 LYS 54 HG3 0.10 0.05 -0.15 -0.04 1.46 1.42 2l0aA6 LYS 54 HD2 0.02 0.01 -0.07 -0.04 1.69 1.60 2l0aA6 LYS 54 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.55 2l0aA6 LYS 54 HE2 0.03 -0.01 -0.10 -0.04 2.99 2.87 2l0aA6 LYS 54 HE3 0.04 0.05 -0.13 -0.04 2.99 2.91 2l0aA6 GLY 55 H 0.39 0.69 0.32 -0.55 8.43 9.29 2l0aA6 GLY 55 HA2 0.17 0.11 1.03 -0.51 4.01 4.81 2l0aA6 GLY 55 HA3 0.37 -0.02 0.07 -0.51 4.01 3.93 2l0aA6 GLU 56 H 0.03 0.46 0.21 -0.55 8.60 8.76 2l0aA6 GLU 56 HA 0.01 0.20 1.08 -0.75 4.29 4.82 2l0aA6 GLU 56 HB2 0.00 -0.02 0.00 -0.04 2.09 2.03 2l0aA6 GLU 56 HB3 -0.03 -0.02 0.22 -0.04 1.99 2.13 2l0aA6 GLU 56 HG2 -0.10 0.09 -0.19 -0.04 2.34 2.11 2l0aA6 GLU 56 HG3 -0.03 -0.01 -0.00 -0.04 2.34 2.26 2l0aA6 THR 57 H -0.04 0.66 0.34 -0.55 8.28 8.69 2l0aA6 THR 57 HA -0.17 0.34 0.97 -0.75 4.39 4.77 2l0aA6 THR 57 HB -0.06 -0.10 0.22 -0.04 4.32 4.35 2l0aA6 THR 57 HG23 -0.42 0.03 -0.21 -0.04 1.22 0.58 2l0aA6 HIS 58 H 0.03 0.17 0.19 -0.55 8.41 8.25 2l0aA6 HIS 58 HA 0.01 0.21 0.74 -0.75 4.63 4.83 2l0aA6 HIS 58 HB2 0.01 -0.04 0.13 -0.04 3.26 3.32 2l0aA6 HIS 58 HB3 0.01 0.04 0.18 -0.04 3.20 3.39 2l0aA6 HIS 58 HD2 -0.01 -0.04 0.08 -0.04 6.97 6.96 2l0aA6 HIS 58 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.71 2l0aA6 GLN 59 H 0.06 -0.10 -0.27 -0.55 8.47 7.62 2l0aA6 GLN 59 HA 0.07 0.21 0.90 -0.75 4.36 4.79 2l0aA6 GLN 59 HB2 0.12 0.07 0.14 -0.04 2.15 2.44 2l0aA6 GLN 59 HB3 0.09 0.02 0.07 -0.04 2.02 2.15 2l0aA6 GLN 59 HG2 0.09 0.06 -0.07 -0.04 2.40 2.43 2l0aA6 GLN 59 HG3 0.12 -0.14 0.01 -0.04 2.39 2.34 2l0aA6 GLN 59 HE21 0.13 -0.04 0.04 -0.04 6.97 7.06 2l0aA6 GLN 59 HE22 0.11 -0.06 -0.04 -0.04 7.69 7.66 2l0aA6 GLY 60 H 0.05 -0.01 0.07 -0.55 8.43 7.99 2l0aA6 GLY 60 HA2 0.04 0.12 0.32 -0.51 4.01 3.98 2l0aA6 GLY 60 HA3 0.07 0.10 0.42 -0.51 4.01 4.10 2l0aA6 ILE 61 H 0.06 0.23 0.19 -0.55 8.25 8.18 2l0aA6 ILE 61 HA 0.08 0.28 1.16 -0.75 4.18 4.95 2l0aA6 ILE 61 HB 0.05 -0.02 0.14 -0.04 1.89 2.01 2l0aA6 ILE 61 HG12 0.02 0.01 0.00 -0.04 1.49 1.48 2l0aA6 ILE 61 HG13 0.02 -0.08 -0.15 -0.04 1.21 0.96 2l0aA6 ILE 61 HG23 0.06 0.04 -0.13 -0.04 0.93 0.86 2l0aA6 ILE 61 HD13 0.01 0.00 -0.03 -0.04 0.88 0.82 2l0aA6 GLY 62 H 0.19 0.48 0.28 -0.55 8.43 8.84 2l0aA6 GLY 62 HA2 0.14 0.15 0.47 -0.51 4.01 4.26 2l0aA6 GLY 62 HA3 0.22 0.07 -0.11 -0.51 4.01 3.67 2l0aA6 LEU 63 H 0.24 0.64 0.47 -0.55 8.37 9.17 2l0aA6 LEU 63 HA 0.21 0.32 0.83 -0.75 4.35 4.94 2l0aA6 LEU 63 HB2 0.35 -0.04 0.04 -0.04 1.64 1.95 2l0aA6 LEU 63 HB3 0.55 -0.04 0.01 -0.04 1.64 2.12 2l0aA6 LEU 63 HG 0.10 0.06 -0.01 -0.04 1.64 1.75 2l0aA6 LEU 63 HD13 -0.22 -0.02 -0.06 -0.04 0.93 0.60 2l0aA6 LEU 63 HD23 0.14 -0.01 -0.28 -0.04 0.89 0.70 2l0aA6 PHE 64 H -0.16 0.57 0.24 -0.55 8.34 8.44 2l0aA6 PHE 64 HA 0.07 0.08 0.58 -0.75 4.62 4.60 2l0aA6 PHE 64 HB2 -0.42 -0.11 0.02 -0.04 3.15 2.60 2l0aA6 PHE 64 HB3 0.37 0.11 -0.00 -0.04 3.06 3.49 2l0aA6 PHE 64 HD2 -0.06 -0.05 -0.17 -0.04 7.28 6.96 2l0aA6 PHE 64 HE2 0.11 -0.04 -0.20 -0.04 7.38 7.22 2l0aA6 PHE 64 HZ 0.31 -0.01 -0.27 -0.04 7.32 7.31 2l0aA6 PRO 65 HA -0.47 0.25 0.40 -0.51 4.44 4.11 2l0aA6 PRO 65 HB2 -0.47 0.01 0.01 -0.04 2.28 1.80 2l0aA6 PRO 65 HB3 -1.09 0.34 0.21 -0.04 2.02 1.44 2l0aA6 PRO 65 HG2 -0.22 0.03 0.08 -0.04 2.03 1.87 2l0aA6 PRO 65 HG3 -0.45 0.03 0.05 -0.04 2.03 1.63 2l0aA6 PRO 65 HD2 -0.18 -0.00 0.20 -0.04 3.68 3.65 2l0aA6 PRO 65 HD3 0.09 0.14 0.07 -0.04 3.65 3.91 2l0aA6 SER 66 H -0.31 0.09 0.01 -0.55 8.46 7.71 2l0aA6 SER 66 HA -0.19 0.10 0.27 -0.75 4.49 3.92 2l0aA6 SER 66 HB2 0.08 -0.06 -0.05 -0.04 3.95 3.87 2l0aA6 SER 66 HB3 0.01 0.06 0.03 -0.04 3.93 3.99 2l0aA6 ASN 67 H -0.55 0.03 -0.74 -0.55 8.53 6.72 2l0aA6 ASN 67 HA -0.40 -0.02 0.23 -0.75 4.76 3.81 2l0aA6 ASN 67 HB2 -0.26 0.19 -0.05 -0.04 2.88 2.72 2l0aA6 ASN 67 HB3 -0.28 -0.03 0.21 -0.04 2.79 2.65 2l0aA6 ASN 67 HD21 -0.36 0.12 -0.10 -0.04 7.03 6.65 2l0aA6 ASN 67 HD22 -0.50 0.22 0.10 -0.04 7.74 7.51 2l0aA6 PHE 68 H -1.27 0.05 -0.15 -0.55 8.34 6.41 2l0aA6 PHE 68 HA 0.12 0.25 0.65 -0.75 4.62 4.89 2l0aA6 PHE 68 HB2 0.15 -0.01 0.14 -0.04 3.15 3.39 2l0aA6 PHE 68 HB3 0.07 0.05 -0.05 -0.04 3.06 3.10 2l0aA6 PHE 68 HD2 -0.06 0.03 -0.19 -0.04 7.28 7.02 2l0aA6 PHE 68 HE2 -0.49 -0.01 -0.08 -0.04 7.38 6.76 2l0aA6 PHE 68 HZ -0.29 0.04 -0.01 -0.04 7.32 7.01 2l0aA6 VAL 69 H -0.09 0.15 -0.61 -0.55 8.24 7.14 2l0aA6 VAL 69 HA 0.06 0.01 0.95 -0.75 4.13 4.40 2l0aA6 VAL 69 HB 0.01 0.03 -0.15 -0.04 2.12 1.97 2l0aA6 VAL 69 HG13 0.09 -0.04 -0.29 -0.04 0.97 0.69 2l0aA6 VAL 69 HG23 -0.01 -0.02 -0.23 -0.04 0.95 0.65 2l0aA6 THR 70 H 0.01 0.57 0.23 -0.55 8.28 8.54 2l0aA6 THR 70 HA -0.02 0.12 0.62 -0.75 4.39 4.36 2l0aA6 THR 70 HB -0.03 0.10 -0.14 -0.04 4.32 4.21 2l0aA6 THR 70 HG23 -0.02 -0.00 -0.13 -0.04 1.22 1.03 2l0aA6 ALA 71 H 0.03 0.18 0.11 -0.55 8.40 8.18 2l0aA6 ALA 71 HA 0.08 0.07 0.63 -0.75 4.34 4.36 2l0aA6 ALA 71 HB3 0.08 0.02 0.14 -0.04 1.41 1.61 2l0aA6 ASP 72 H 0.04 0.22 0.36 -0.55 8.40 8.46 2l0aA6 ASP 72 HA 0.02 0.20 0.60 -0.75 4.63 4.69 2l0aA6 ASP 72 HB2 0.01 0.04 -0.35 -0.04 2.71 2.37 2l0aA6 ASP 72 HB3 0.01 -0.04 0.03 -0.04 2.70 2.65