============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 27 1.040 3.963 8.479 26.570 -99.200 -91.000 TRP6 27 1.020 4.726 6.685 25.242 -99.200 -91.000 HIS 31 0.900 0.673 12.559 25.789 -99.200 -91.000 TRP 35 1.040 5.095 5.412 21.398 -99.200 -91.000 TRP6 35 1.020 4.515 3.182 21.902 -99.200 -91.000 TRP 38 1.040 6.642 8.758 15.946 -99.200 -91.000 TRP6 38 1.020 8.006 7.726 17.571 -99.200 -91.000 TYR 43 0.840 10.121 2.562 15.149 -99.200 -91.000 PHE 52 1.000 -6.143 -5.438 22.938 -99.200 -91.000 PHE 53 1.000 -1.972 -1.095 21.972 -99.200 -91.000 PHE 69 1.000 2.522 -4.016 23.947 -99.200 -91.000 TYR 76 0.840 9.150 -6.563 12.006 -99.200 -91.000 HIS 84 0.900 10.454 4.041 20.734 -99.200 -91.000 TYR 87 0.840 16.453 5.203 26.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x66A6 GLY 1 HA2 -0.00 -0.05 0.13 -0.51 4.01 3.58 1x66A6 GLY 1 HA3 -0.00 -0.06 0.19 -0.51 4.01 3.63 1x66A6 SER 2 H -0.00 0.11 0.13 -0.55 8.46 8.16 1x66A6 SER 2 HA -0.00 0.21 0.90 -0.75 4.49 4.84 1x66A6 SER 2 HB2 0.00 0.04 -0.06 -0.04 3.95 3.88 1x66A6 SER 2 HB3 0.00 -0.06 0.02 -0.04 3.93 3.85 1x66A6 SER 3 H 0.00 0.16 0.14 -0.55 8.46 8.21 1x66A6 SER 3 HA -0.00 0.18 0.92 -0.75 4.49 4.84 1x66A6 SER 3 HB2 0.00 -0.02 0.15 -0.04 3.95 4.04 1x66A6 SER 3 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.90 1x66A6 GLY 4 H 0.00 0.10 0.13 -0.55 8.43 8.12 1x66A6 GLY 4 HA2 0.00 0.08 0.52 -0.51 4.01 4.10 1x66A6 GLY 4 HA3 0.00 0.04 0.26 -0.51 4.01 3.81 1x66A6 SER 5 H 0.00 0.08 0.13 -0.55 8.46 8.12 1x66A6 SER 5 HA 0.01 0.22 0.94 -0.75 4.49 4.90 1x66A6 SER 5 HB2 0.00 -0.02 0.14 -0.04 3.95 4.03 1x66A6 SER 5 HB3 0.00 0.01 0.00 -0.04 3.93 3.91 1x66A6 SER 6 H 0.00 0.13 0.19 -0.55 8.46 8.24 1x66A6 SER 6 HA 0.00 0.20 0.88 -0.75 4.49 4.82 1x66A6 SER 6 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 1x66A6 SER 6 HB3 0.00 0.03 0.04 -0.04 3.93 3.97 1x66A6 GLY 7 H -0.00 0.29 0.16 -0.55 8.43 8.33 1x66A6 GLY 7 HA2 0.00 0.04 0.37 -0.51 4.01 3.91 1x66A6 GLY 7 HA3 -0.00 0.07 0.36 -0.51 4.01 3.93 1x66A6 PRO 8 HA -0.00 0.07 0.41 -0.51 4.44 4.41 1x66A6 PRO 8 HB2 0.00 0.15 -0.04 -0.04 2.28 2.35 1x66A6 PRO 8 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 1x66A6 PRO 8 HG2 0.00 0.05 -0.07 -0.04 2.03 1.97 1x66A6 PRO 8 HG3 0.00 0.03 0.03 -0.04 2.03 2.05 1x66A6 PRO 8 HD2 0.00 0.09 0.18 -0.04 3.68 3.90 1x66A6 PRO 8 HD3 0.00 0.11 0.15 -0.04 3.65 3.87 1x66A6 PRO 9 HA -0.03 0.01 0.42 -0.51 4.44 4.33 1x66A6 PRO 9 HB2 -0.02 0.19 -0.01 -0.04 2.28 2.39 1x66A6 PRO 9 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.98 1x66A6 PRO 9 HG2 -0.00 0.07 0.08 -0.04 2.03 2.14 1x66A6 PRO 9 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 1x66A6 PRO 9 HD2 -0.00 0.08 0.17 -0.04 3.68 3.89 1x66A6 PRO 9 HD3 -0.01 0.11 0.17 -0.04 3.65 3.88 1x66A6 ASN 10 H -0.03 0.14 0.17 -0.55 8.53 8.26 1x66A6 ASN 10 HA 0.00 0.09 0.35 -0.75 4.76 4.44 1x66A6 ASN 10 HB2 0.01 -0.00 0.04 -0.04 2.88 2.88 1x66A6 ASN 10 HB3 -0.01 0.02 0.09 -0.04 2.79 2.85 1x66A6 ASN 10 HD21 0.01 -0.02 -0.15 -0.04 7.03 6.83 1x66A6 ASN 10 HD22 -0.03 0.04 -0.07 -0.04 7.74 7.64 1x66A6 MET 11 H -0.05 0.00 -0.18 -0.55 8.47 7.69 1x66A6 MET 11 HA 0.04 0.09 0.61 -0.75 4.52 4.50 1x66A6 MET 11 HB2 -0.17 0.01 0.12 -0.04 2.15 2.06 1x66A6 MET 11 HB3 -0.09 -0.01 -0.08 -0.04 2.03 1.80 1x66A6 MET 11 HG2 -0.21 -0.00 -0.03 -0.04 2.63 2.35 1x66A6 MET 11 HG3 0.06 0.03 0.03 -0.04 2.56 2.64 1x66A6 MET 11 HE3 -1.24 0.01 -0.02 -0.04 2.10 0.80 1x66A6 THR 12 H 0.09 0.13 0.15 -0.55 8.28 8.11 1x66A6 THR 12 HA 0.04 0.14 0.63 -0.75 4.39 4.45 1x66A6 THR 12 HB 0.07 -0.02 -0.02 -0.04 4.32 4.30 1x66A6 THR 12 HG23 0.04 0.00 -0.00 -0.04 1.22 1.22 1x66A6 THR 13 H 0.05 0.30 0.15 -0.55 8.28 8.23 1x66A6 THR 13 HA 0.07 0.07 0.43 -0.75 4.39 4.20 1x66A6 THR 13 HB 0.17 0.13 -0.27 -0.04 4.32 4.31 1x66A6 THR 13 HG23 0.07 0.01 -0.48 -0.04 1.22 0.78 1x66A6 ASN 14 H 0.03 0.16 0.11 -0.55 8.53 8.29 1x66A6 ASN 14 HA 0.02 0.07 0.47 -0.75 4.76 4.56 1x66A6 ASN 14 HB2 0.01 -0.01 0.20 -0.04 2.88 3.04 1x66A6 ASN 14 HB3 0.01 0.01 0.03 -0.04 2.79 2.80 1x66A6 ASN 14 HD21 -0.00 0.02 0.06 -0.04 7.03 7.07 1x66A6 ASN 14 HD22 0.00 0.01 0.04 -0.04 7.74 7.74 1x66A6 GLU 15 H 0.02 0.20 0.07 -0.55 8.60 8.35 1x66A6 GLU 15 HA 0.01 0.15 0.60 -0.75 4.29 4.30 1x66A6 GLU 15 HB2 0.01 -0.02 -0.24 -0.04 2.09 1.80 1x66A6 GLU 15 HB3 0.01 0.02 -0.08 -0.04 1.99 1.90 1x66A6 GLU 15 HG2 0.01 -0.00 0.15 -0.04 2.34 2.46 1x66A6 GLU 15 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 1x66A6 ARG 16 H 0.01 0.10 0.06 -0.55 8.46 8.08 1x66A6 ARG 16 HA 0.01 -0.02 0.39 -0.75 4.34 3.96 1x66A6 ARG 16 HB2 0.02 0.05 -0.41 -0.04 1.90 1.52 1x66A6 ARG 16 HB3 0.03 0.03 0.09 -0.04 1.80 1.91 1x66A6 ARG 16 HG2 0.01 -0.02 0.04 -0.04 1.67 1.66 1x66A6 ARG 16 HG3 0.01 -0.01 -0.05 -0.04 1.67 1.58 1x66A6 ARG 16 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 1x66A6 ARG 16 HD3 0.01 0.03 -0.07 -0.04 3.22 3.15 1x66A6 ARG 17 H -0.01 0.09 0.07 -0.55 8.46 8.06 1x66A6 ARG 17 HA -0.01 0.24 0.81 -0.75 4.34 4.63 1x66A6 ARG 17 HB2 -0.08 0.04 -0.06 -0.04 1.90 1.76 1x66A6 ARG 17 HB3 -0.01 0.10 -0.17 -0.04 1.80 1.68 1x66A6 ARG 17 HG2 -0.02 0.08 -0.06 -0.04 1.67 1.62 1x66A6 ARG 17 HG3 -0.01 -0.12 -0.03 -0.04 1.67 1.47 1x66A6 ARG 17 HD2 -0.03 -0.07 0.02 -0.04 3.22 3.10 1x66A6 ARG 17 HD3 -0.06 0.03 -0.40 -0.04 3.22 2.76 1x66A6 VAL 18 H -0.31 0.20 0.09 -0.55 8.24 7.67 1x66A6 VAL 18 HA -0.13 0.16 0.86 -0.75 4.13 4.27 1x66A6 VAL 18 HB -0.60 0.02 -0.01 -0.04 2.12 1.50 1x66A6 VAL 18 HG13 -0.23 -0.02 -0.25 -0.04 0.97 0.43 1x66A6 VAL 18 HG23 -0.11 0.04 -0.25 -0.04 0.95 0.59 1x66A6 ILE 19 H -0.10 0.16 0.04 -0.55 8.25 7.80 1x66A6 ILE 19 HA -0.13 0.19 0.90 -0.75 4.18 4.39 1x66A6 ILE 19 HB -0.01 -0.03 0.20 -0.04 1.89 2.00 1x66A6 ILE 19 HG12 -0.06 0.04 -0.17 -0.04 1.49 1.26 1x66A6 ILE 19 HG13 -0.05 -0.04 -0.18 -0.04 1.21 0.90 1x66A6 ILE 19 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.79 1x66A6 ILE 19 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.80 1x66A6 VAL 20 H -0.23 0.28 -0.01 -0.55 8.24 7.73 1x66A6 VAL 20 HA -0.62 0.16 0.91 -0.75 4.13 3.83 1x66A6 VAL 20 HB -0.72 0.10 -0.01 -0.04 2.12 1.46 1x66A6 VAL 20 HG13 -0.74 -0.07 -0.25 -0.04 0.97 -0.13 1x66A6 VAL 20 HG23 -0.28 0.02 -0.08 -0.04 0.95 0.57 1x66A6 PRO 21 HA 0.02 0.05 0.36 -0.51 4.44 4.37 1x66A6 PRO 21 HB2 0.04 -0.02 0.00 -0.04 2.28 2.26 1x66A6 PRO 21 HB3 0.05 0.02 0.08 -0.04 2.02 2.13 1x66A6 PRO 21 HG2 0.33 0.15 -0.23 -0.04 2.03 2.25 1x66A6 PRO 21 HG3 0.19 0.12 -0.04 -0.04 2.03 2.25 1x66A6 PRO 21 HD2 -0.19 0.02 0.12 -0.04 3.68 3.59 1x66A6 PRO 21 HD3 -0.19 0.13 0.15 -0.04 3.65 3.70 1x66A6 ALA 22 H -0.00 0.05 0.10 -0.55 8.40 8.00 1x66A6 ALA 22 HA -0.01 0.10 0.40 -0.75 4.34 4.08 1x66A6 ALA 22 HB3 -0.07 -0.02 0.11 -0.04 1.41 1.38 1x66A6 ASP 23 H -0.13 -0.00 0.04 -0.55 8.40 7.76 1x66A6 ASP 23 HA -0.32 0.45 0.41 -0.75 4.63 4.41 1x66A6 ASP 23 HB2 -0.16 -0.08 0.13 -0.04 2.71 2.55 1x66A6 ASP 23 HB3 -0.24 -0.20 -0.03 -0.04 2.70 2.18 1x66A6 PRO 24 HA -3.30 0.12 0.36 -0.51 4.44 1.11 1x66A6 PRO 24 HB2 -0.89 0.03 -0.06 -0.04 2.28 1.32 1x66A6 PRO 24 HB3 -1.58 0.05 0.04 -0.04 2.02 0.48 1x66A6 PRO 24 HG2 -0.43 -0.02 0.07 -0.04 2.03 1.61 1x66A6 PRO 24 HG3 -0.46 0.13 -0.02 -0.04 2.03 1.64 1x66A6 PRO 24 HD2 -0.39 0.16 0.13 -0.04 3.68 3.54 1x66A6 PRO 24 HD3 -0.50 0.18 -0.24 -0.04 3.65 3.05 1x66A6 THR 25 H -0.42 0.25 -0.12 -0.55 8.28 7.44 1x66A6 THR 25 HA -0.16 0.07 0.07 -0.75 4.39 3.61 1x66A6 THR 25 HB -0.09 -0.03 0.02 -0.04 4.32 4.18 1x66A6 THR 25 HG23 -0.15 0.04 0.03 -0.04 1.22 1.09 1x66A6 LEU 26 H -0.31 0.21 -0.88 -0.55 8.37 6.84 1x66A6 LEU 26 HA 0.01 0.10 0.48 -0.75 4.35 4.18 1x66A6 LEU 26 HB2 -0.02 0.19 -0.07 -0.04 1.64 1.69 1x66A6 LEU 26 HB3 0.04 -0.05 0.10 -0.04 1.64 1.70 1x66A6 LEU 26 HG -0.14 -0.04 -0.10 -0.04 1.64 1.33 1x66A6 LEU 26 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 1x66A6 LEU 26 HD23 -0.04 -0.00 -0.12 -0.04 0.89 0.68 1x66A6 TRP 27 H -0.02 0.51 -0.53 -0.55 7.97 7.38 1x66A6 TRP 27 HA 0.24 0.03 0.67 -0.75 4.62 4.80 1x66A6 TRP 27 HB2 -0.01 0.13 0.23 -0.04 3.23 3.53 1x66A6 TRP 27 HB3 0.11 -0.19 0.01 -0.04 3.23 3.12 1x66A6 TRP 27 HD1 -0.15 -0.04 -0.27 -0.04 7.22 6.72 1x66A6 TRP 27 HE1 -0.22 0.33 -0.25 -0.04 10.20 10.02 1x66A6 TRP 27 HE3 -0.26 -0.04 -0.05 -0.04 7.59 7.20 1x66A6 TRP 27 HZ2 -0.28 0.12 -0.10 -0.04 7.44 7.14 1x66A6 TRP 27 HZ3 -2.33 0.00 -0.08 -0.04 7.13 4.68 1x66A6 TRP 27 HH2 -1.55 -0.01 -0.08 -0.04 7.19 5.51 1x66A6 THR 28 H 0.36 0.12 0.26 -0.55 8.28 8.47 1x66A6 THR 28 HA 0.10 0.22 0.58 -0.75 4.39 4.54 1x66A6 THR 28 HB -0.02 -0.02 0.25 -0.04 4.32 4.49 1x66A6 THR 28 HG23 0.01 0.08 0.10 -0.04 1.22 1.37 1x66A6 GLN 29 H 0.03 0.23 0.16 -0.55 8.47 8.35 1x66A6 GLN 29 HA 0.10 0.13 0.15 -0.75 4.36 3.99 1x66A6 GLN 29 HB2 0.03 -0.03 0.13 -0.04 2.15 2.24 1x66A6 GLN 29 HB3 0.03 0.09 -0.06 -0.04 2.02 2.04 1x66A6 GLN 29 HG2 0.06 0.00 -0.13 -0.04 2.40 2.29 1x66A6 GLN 29 HG3 0.05 -0.06 -0.13 -0.04 2.39 2.21 1x66A6 GLN 29 HE21 0.02 -0.07 0.03 -0.04 6.97 6.91 1x66A6 GLN 29 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 1x66A6 GLU 30 H -0.02 -0.09 -0.45 -0.55 8.60 7.48 1x66A6 GLU 30 HA 0.03 0.28 0.74 -0.75 4.29 4.58 1x66A6 GLU 30 HB2 -0.04 0.05 0.02 -0.04 2.09 2.07 1x66A6 GLU 30 HB3 -0.15 -0.04 0.06 -0.04 1.99 1.82 1x66A6 GLU 30 HG2 -0.06 0.03 -0.05 -0.04 2.34 2.22 1x66A6 GLU 30 HG3 -0.01 -0.05 -0.03 -0.04 2.34 2.21 1x66A6 HIS 31 H -0.06 -0.04 -0.07 -0.55 8.41 7.69 1x66A6 HIS 31 HA -0.14 0.08 0.39 -0.75 4.63 4.21 1x66A6 HIS 31 HB2 0.06 -0.13 0.25 -0.04 3.26 3.40 1x66A6 HIS 31 HB3 -0.49 0.13 0.01 -0.04 3.20 2.81 1x66A6 HIS 31 HD2 -0.13 -0.05 0.00 -0.04 6.97 6.75 1x66A6 HIS 31 HE1 0.04 0.07 0.11 -0.04 7.75 7.92 1x66A6 VAL 32 H 0.22 0.44 -0.22 -0.55 8.24 8.13 1x66A6 VAL 32 HA 0.32 0.02 0.25 -0.75 4.13 3.96 1x66A6 VAL 32 HB 0.26 0.08 -0.09 -0.04 2.12 2.33 1x66A6 VAL 32 HG13 0.44 -0.03 -0.06 -0.04 0.97 1.28 1x66A6 VAL 32 HG23 0.37 0.01 -0.17 -0.04 0.95 1.11 1x66A6 ARG 33 H 0.14 0.13 -0.86 -0.55 8.46 7.31 1x66A6 ARG 33 HA 0.16 0.08 0.48 -0.75 4.34 4.31 1x66A6 ARG 33 HB2 0.07 0.15 0.18 -0.04 1.90 2.26 1x66A6 ARG 33 HB3 0.08 -0.09 -0.01 -0.04 1.80 1.74 1x66A6 ARG 33 HG2 0.17 0.13 -0.06 -0.04 1.67 1.86 1x66A6 ARG 33 HG3 0.12 0.23 0.08 -0.04 1.67 2.06 1x66A6 ARG 33 HD2 0.08 0.28 0.19 -0.04 3.22 3.73 1x66A6 ARG 33 HD3 0.06 -0.09 0.08 -0.04 3.22 3.23 1x66A6 GLN 34 H 0.05 0.54 0.09 -0.55 8.47 8.61 1x66A6 GLN 34 HA 0.02 0.02 0.37 -0.75 4.36 4.02 1x66A6 GLN 34 HB2 0.00 0.05 0.17 -0.04 2.15 2.33 1x66A6 GLN 34 HB3 -0.03 -0.04 -0.06 -0.04 2.02 1.84 1x66A6 GLN 34 HG2 0.00 0.00 0.01 -0.04 2.40 2.37 1x66A6 GLN 34 HG3 0.02 0.04 0.04 -0.04 2.39 2.44 1x66A6 GLN 34 HE21 0.00 0.02 -0.06 -0.04 6.97 6.89 1x66A6 GLN 34 HE22 0.00 0.00 -0.04 -0.04 7.69 7.62 1x66A6 TRP 35 H 0.03 0.76 -0.10 -0.55 7.97 8.12 1x66A6 TRP 35 HA -0.11 -0.01 0.30 -0.75 4.62 4.04 1x66A6 TRP 35 HB2 -1.00 -0.02 -0.01 -0.04 3.23 2.15 1x66A6 TRP 35 HB3 -0.44 0.11 -0.04 -0.04 3.23 2.82 1x66A6 TRP 35 HD1 -0.05 -0.00 -0.02 -0.04 7.22 7.11 1x66A6 TRP 35 HE1 0.66 0.01 -0.05 -0.04 10.20 10.78 1x66A6 TRP 35 HE3 0.11 0.16 -0.11 -0.04 7.59 7.71 1x66A6 TRP 35 HZ2 0.40 0.00 -0.01 -0.04 7.44 7.79 1x66A6 TRP 35 HZ3 0.15 0.02 -0.09 -0.04 7.13 7.17 1x66A6 TRP 35 HH2 0.16 -0.02 -0.09 -0.04 7.19 7.19 1x66A6 LEU 36 H 0.09 0.31 -0.67 -0.55 8.37 7.56 1x66A6 LEU 36 HA -0.62 0.01 0.40 -0.75 4.35 3.39 1x66A6 LEU 36 HB2 0.01 0.31 0.22 -0.04 1.64 2.14 1x66A6 LEU 36 HB3 -0.06 -0.04 0.11 -0.04 1.64 1.61 1x66A6 LEU 36 HG -0.25 -0.10 -0.09 -0.04 1.64 1.16 1x66A6 LEU 36 HD13 -0.50 0.02 -0.04 -0.04 0.93 0.37 1x66A6 LEU 36 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.72 1x66A6 GLU 37 H -0.04 0.54 0.04 -0.55 8.60 8.60 1x66A6 GLU 37 HA -0.08 -0.02 0.34 -0.75 4.29 3.77 1x66A6 GLU 37 HB2 0.00 0.10 0.05 -0.04 2.09 2.20 1x66A6 GLU 37 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.97 1x66A6 GLU 37 HG2 -0.00 -0.08 0.05 -0.04 2.34 2.27 1x66A6 GLU 37 HG3 0.02 0.16 0.02 -0.04 2.34 2.50 1x66A6 TRP 38 H 0.02 0.39 -0.69 -0.55 7.97 7.13 1x66A6 TRP 38 HA -0.19 0.08 0.44 -0.75 4.62 4.19 1x66A6 TRP 38 HB2 -0.16 -0.01 -0.02 -0.04 3.23 3.00 1x66A6 TRP 38 HB3 -0.32 0.14 0.15 -0.04 3.23 3.16 1x66A6 TRP 38 HD1 -0.13 0.09 -0.02 -0.04 7.22 7.11 1x66A6 TRP 38 HE1 -0.10 0.05 -0.07 -0.04 10.20 10.04 1x66A6 TRP 38 HE3 -0.52 0.14 0.08 -0.04 7.59 7.25 1x66A6 TRP 38 HZ2 0.00 0.03 -0.04 -0.04 7.44 7.39 1x66A6 TRP 38 HZ3 0.13 0.00 -0.02 -0.04 7.13 7.20 1x66A6 TRP 38 HH2 0.27 0.01 -0.03 -0.04 7.19 7.41 1x66A6 ALA 39 H -0.47 0.65 0.09 -0.55 8.40 8.13 1x66A6 ALA 39 HA -1.76 0.01 0.37 -0.75 4.34 2.21 1x66A6 ALA 39 HB3 -0.77 0.03 0.10 -0.04 1.41 0.73 1x66A6 ILE 40 H -0.40 0.44 -0.64 -0.55 8.25 7.10 1x66A6 ILE 40 HA -0.20 -0.03 0.46 -0.75 4.18 3.66 1x66A6 ILE 40 HB -0.16 0.15 0.10 -0.04 1.89 1.94 1x66A6 ILE 40 HG12 -0.12 -0.12 -0.11 -0.04 1.49 1.10 1x66A6 ILE 40 HG13 -0.25 0.13 -0.05 -0.04 1.21 1.00 1x66A6 ILE 40 HG23 -0.09 -0.07 -0.03 -0.04 0.93 0.70 1x66A6 ILE 40 HD13 -0.10 -0.05 -0.31 -0.04 0.88 0.38 1x66A6 LYS 41 H -0.25 0.54 0.03 -0.55 8.42 8.18 1x66A6 LYS 41 HA -0.14 0.03 0.53 -0.75 4.32 3.99 1x66A6 LYS 41 HB2 -0.09 -0.06 0.16 -0.04 1.87 1.84 1x66A6 LYS 41 HB3 -0.09 -0.02 0.18 -0.04 1.79 1.82 1x66A6 LYS 41 HG2 -0.15 0.17 0.39 -0.04 1.46 1.82 1x66A6 LYS 41 HG3 -0.18 0.01 -0.12 -0.04 1.46 1.13 1x66A6 LYS 41 HD2 -0.01 -0.08 0.01 -0.04 1.69 1.57 1x66A6 LYS 41 HD3 0.09 -0.02 -0.00 -0.04 1.68 1.70 1x66A6 LYS 41 HE2 0.04 0.25 0.11 -0.04 2.99 3.35 1x66A6 LYS 41 HE3 -0.02 -0.04 0.00 -0.04 2.99 2.89 1x66A6 GLU 42 H -0.58 0.34 -0.43 -0.55 8.60 7.38 1x66A6 GLU 42 HA -0.33 0.12 0.71 -0.75 4.29 4.03 1x66A6 GLU 42 HB2 -1.09 0.01 -0.01 -0.04 2.09 0.97 1x66A6 GLU 42 HB3 -1.59 -0.05 0.10 -0.04 1.99 0.40 1x66A6 GLU 42 HG2 -0.80 -0.03 -0.04 -0.04 2.34 1.44 1x66A6 GLU 42 HG3 -0.91 -0.00 -0.20 -0.04 2.34 1.19 1x66A6 TYR 43 H -0.67 0.61 0.07 -0.55 8.29 7.75 1x66A6 TYR 43 HA -0.15 0.11 0.61 -0.75 4.56 4.39 1x66A6 TYR 43 HB2 -0.20 0.06 0.06 -0.04 3.06 2.94 1x66A6 TYR 43 HB3 -0.10 -0.06 0.13 -0.04 2.98 2.91 1x66A6 TYR 43 HD2 -0.26 0.02 -0.06 -0.04 7.15 6.80 1x66A6 TYR 43 HE2 -0.33 -0.01 -0.03 -0.04 6.85 6.44 1x66A6 SER 44 H -0.15 0.05 -0.80 -0.55 8.46 7.01 1x66A6 SER 44 HA -0.09 0.09 0.34 -0.75 4.49 4.08 1x66A6 SER 44 HB2 -0.03 0.10 -0.06 -0.04 3.95 3.92 1x66A6 SER 44 HB3 -0.06 -0.09 0.11 -0.04 3.93 3.85 1x66A6 LEU 45 H -0.10 0.51 0.20 -0.55 8.37 8.44 1x66A6 LEU 45 HA -0.04 0.15 0.80 -0.75 4.35 4.51 1x66A6 LEU 45 HB2 -0.08 -0.07 0.02 -0.04 1.64 1.46 1x66A6 LEU 45 HB3 -0.02 -0.08 0.03 -0.04 1.64 1.53 1x66A6 LEU 45 HG -0.05 0.12 -0.12 -0.04 1.64 1.54 1x66A6 LEU 45 HD13 -0.07 -0.03 -0.14 -0.04 0.93 0.64 1x66A6 LEU 45 HD23 0.10 0.04 -0.16 -0.04 0.89 0.84 1x66A6 MET 46 H -0.04 0.20 0.20 -0.55 8.47 8.27 1x66A6 MET 46 HA -0.03 0.16 0.75 -0.75 4.52 4.64 1x66A6 MET 46 HB2 -0.06 0.01 -0.02 -0.04 2.15 2.04 1x66A6 MET 46 HB3 -0.03 -0.07 0.11 -0.04 2.03 2.00 1x66A6 MET 46 HG2 -0.05 0.27 -0.30 -0.04 2.63 2.51 1x66A6 MET 46 HG3 -0.07 0.07 -0.37 -0.04 2.56 2.15 1x66A6 MET 46 HE3 -0.04 0.02 -0.06 -0.04 2.10 1.98 1x66A6 GLU 47 H -0.01 0.20 0.16 -0.55 8.60 8.40 1x66A6 GLU 47 HA 0.01 0.07 0.33 -0.75 4.29 3.94 1x66A6 GLU 47 HB2 0.00 0.11 0.22 -0.04 2.09 2.38 1x66A6 GLU 47 HB3 0.01 0.02 0.20 -0.04 1.99 2.18 1x66A6 GLU 47 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.22 1x66A6 GLU 47 HG3 -0.03 0.02 -0.28 -0.04 2.34 2.01 1x66A6 ILE 48 H 0.01 0.04 -0.24 -0.55 8.25 7.52 1x66A6 ILE 48 HA 0.07 0.20 0.94 -0.75 4.18 4.63 1x66A6 ILE 48 HB 0.02 0.01 -0.16 -0.04 1.89 1.71 1x66A6 ILE 48 HG12 0.10 -0.04 -0.38 -0.04 1.49 1.13 1x66A6 ILE 48 HG13 0.14 0.03 -0.10 -0.04 1.21 1.24 1x66A6 ILE 48 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 1x66A6 ILE 48 HD13 -0.03 0.01 -0.14 -0.04 0.88 0.68 1x66A6 ASP 49 H 0.14 0.67 0.18 -0.55 8.40 8.83 1x66A6 ASP 49 HA 0.11 0.09 0.82 -0.75 4.63 4.89 1x66A6 ASP 49 HB2 0.09 0.24 0.19 -0.04 2.71 3.20 1x66A6 ASP 49 HB3 0.17 -0.07 0.32 -0.04 2.70 3.08 1x66A6 THR 50 H 0.13 0.35 0.05 -0.55 8.28 8.27 1x66A6 THR 50 HA 0.34 0.12 0.32 -0.75 4.39 4.42 1x66A6 THR 50 HB 0.13 0.05 0.01 -0.04 4.32 4.46 1x66A6 THR 50 HG23 0.05 0.02 -0.07 -0.04 1.22 1.18 1x66A6 SER 51 H 0.15 0.09 -0.30 -0.55 8.46 7.86 1x66A6 SER 51 HA 0.09 0.09 0.35 -0.75 4.49 4.27 1x66A6 SER 51 HB2 0.05 0.04 0.07 -0.04 3.95 4.07 1x66A6 SER 51 HB3 0.08 -0.02 0.07 -0.04 3.93 4.02 1x66A6 PHE 52 H 0.27 0.33 -0.53 -0.55 8.34 7.86 1x66A6 PHE 52 HA -0.12 0.08 0.41 -0.75 4.62 4.23 1x66A6 PHE 52 HB2 -0.08 0.04 0.14 -0.04 3.15 3.21 1x66A6 PHE 52 HB3 -0.69 0.03 -0.04 -0.04 3.06 2.32 1x66A6 PHE 52 HD2 -0.40 -0.03 -0.02 -0.04 7.28 6.79 1x66A6 PHE 52 HE2 -0.14 -0.02 0.00 -0.04 7.38 7.18 1x66A6 PHE 52 HZ -0.09 -0.05 -0.00 -0.04 7.32 7.13 1x66A6 PHE 53 H 0.36 0.40 -0.42 -0.55 8.34 8.12 1x66A6 PHE 53 HA 0.14 0.15 0.81 -0.75 4.62 4.96 1x66A6 PHE 53 HB2 0.19 0.06 0.01 -0.04 3.15 3.37 1x66A6 PHE 53 HB3 0.23 0.01 0.05 -0.04 3.06 3.31 1x66A6 PHE 53 HD2 0.24 0.02 -0.05 -0.04 7.28 7.44 1x66A6 PHE 53 HE2 0.13 0.00 -0.12 -0.04 7.38 7.35 1x66A6 PHE 53 HZ 0.34 -0.01 -0.08 -0.04 7.32 7.54 1x66A6 GLN 54 H 0.10 0.35 -0.45 -0.55 8.47 7.91 1x66A6 GLN 54 HA 0.11 0.06 0.40 -0.75 4.36 4.18 1x66A6 GLN 54 HB2 0.04 -0.05 0.08 -0.04 2.15 2.19 1x66A6 GLN 54 HB3 0.07 -0.04 0.16 -0.04 2.02 2.16 1x66A6 GLN 54 HG2 -0.02 0.18 0.05 -0.04 2.40 2.57 1x66A6 GLN 54 HG3 0.00 -0.02 -0.30 -0.04 2.39 2.02 1x66A6 GLN 54 HE21 -0.04 -0.00 -0.04 -0.04 6.97 6.84 1x66A6 GLN 54 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.57 1x66A6 ASN 55 H 0.03 0.12 -0.45 -0.55 8.53 7.68 1x66A6 ASN 55 HA 0.04 0.19 0.68 -0.75 4.76 4.92 1x66A6 ASN 55 HB2 -0.03 0.02 -0.01 -0.04 2.88 2.82 1x66A6 ASN 55 HB3 -0.00 -0.04 0.16 -0.04 2.79 2.87 1x66A6 ASN 55 HD21 0.02 0.01 0.14 -0.04 7.03 7.16 1x66A6 ASN 55 HD22 0.01 -0.05 -0.06 -0.04 7.74 7.60 1x66A6 MET 56 H 0.13 0.33 -0.36 -0.55 8.47 8.03 1x66A6 MET 56 HA 0.06 0.11 0.79 -0.75 4.52 4.72 1x66A6 MET 56 HB2 0.05 0.12 0.06 -0.04 2.15 2.34 1x66A6 MET 56 HB3 0.33 0.01 0.12 -0.04 2.03 2.46 1x66A6 MET 56 HG2 0.33 -0.03 -0.25 -0.04 2.63 2.64 1x66A6 MET 56 HG3 0.13 -0.04 -0.35 -0.04 2.56 2.26 1x66A6 MET 56 HE3 -0.19 -0.00 -0.09 -0.04 2.10 1.78 1x66A6 ASP 57 H 0.07 0.21 0.06 -0.55 8.40 8.20 1x66A6 ASP 57 HA 0.12 0.07 0.14 -0.75 4.63 4.20 1x66A6 ASP 57 HB2 0.07 0.01 0.07 -0.04 2.71 2.82 1x66A6 ASP 57 HB3 0.06 0.05 0.08 -0.04 2.70 2.84 1x66A6 GLY 58 H 0.18 0.47 0.12 -0.55 8.43 8.65 1x66A6 GLY 58 HA2 0.22 0.02 0.32 -0.51 4.01 4.06 1x66A6 GLY 58 HA3 0.15 0.26 0.42 -0.51 4.01 4.32 1x66A6 LYS 59 H 0.05 0.07 -0.42 -0.55 8.42 7.57 1x66A6 LYS 59 HA -0.02 0.10 0.46 -0.75 4.32 4.11 1x66A6 LYS 59 HB2 0.02 -0.06 0.03 -0.04 1.87 1.82 1x66A6 LYS 59 HB3 -0.00 0.04 0.03 -0.04 1.79 1.82 1x66A6 LYS 59 HG2 0.02 -0.02 0.07 -0.04 1.46 1.49 1x66A6 LYS 59 HG3 0.01 0.00 0.03 -0.04 1.46 1.45 1x66A6 LYS 59 HD2 -0.04 -0.09 0.03 -0.04 1.69 1.56 1x66A6 LYS 59 HD3 -0.02 0.18 0.04 -0.04 1.68 1.84 1x66A6 LYS 59 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1x66A6 LYS 59 HE3 -0.04 0.00 0.00 -0.04 2.99 2.92 1x66A6 GLU 60 H 0.05 0.18 -0.17 -0.55 8.60 8.12 1x66A6 GLU 60 HA 0.03 0.10 0.49 -0.75 4.29 4.15 1x66A6 GLU 60 HB2 0.06 0.00 0.05 -0.04 2.09 2.16 1x66A6 GLU 60 HB3 0.03 0.02 0.07 -0.04 1.99 2.06 1x66A6 GLU 60 HG2 0.02 -0.06 -0.03 -0.04 2.34 2.23 1x66A6 GLU 60 HG3 0.02 -0.01 0.06 -0.04 2.34 2.36 1x66A6 LEU 61 H 0.10 0.28 -0.65 -0.55 8.37 7.54 1x66A6 LEU 61 HA 0.20 0.10 0.58 -0.75 4.35 4.48 1x66A6 LEU 61 HB2 0.35 0.03 -0.13 -0.04 1.64 1.84 1x66A6 LEU 61 HB3 0.19 0.05 -0.01 -0.04 1.64 1.84 1x66A6 LEU 61 HG 0.16 0.04 -0.37 -0.04 1.64 1.43 1x66A6 LEU 61 HD13 0.63 -0.01 -0.03 -0.04 0.93 1.47 1x66A6 LEU 61 HD23 0.38 -0.01 -0.07 -0.04 0.89 1.15 1x66A6 CYS 62 H 0.03 0.39 -0.13 -0.55 8.50 8.25 1x66A6 CYS 62 HA 0.04 0.11 0.49 -0.75 4.58 4.47 1x66A6 CYS 62 HB2 -0.10 0.00 0.09 -0.04 2.97 2.92 1x66A6 CYS 62 HB3 -0.16 -0.03 0.03 -0.04 2.97 2.77 1x66A6 LYS 63 H 0.04 0.04 -0.53 -0.55 8.42 7.42 1x66A6 LYS 63 HA 0.03 0.14 0.64 -0.75 4.32 4.37 1x66A6 LYS 63 HB2 0.01 -0.06 0.03 -0.04 1.87 1.82 1x66A6 LYS 63 HB3 0.01 0.10 0.06 -0.04 1.79 1.92 1x66A6 LYS 63 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 1x66A6 LYS 63 HG3 0.01 -0.02 -0.31 -0.04 1.46 1.10 1x66A6 LYS 63 HD2 0.01 0.01 -0.04 -0.04 1.69 1.62 1x66A6 LYS 63 HD3 0.01 -0.06 0.02 -0.04 1.68 1.60 1x66A6 LYS 63 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.84 1x66A6 LYS 63 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1x66A6 MET 64 H 0.04 0.08 -0.41 -0.55 8.47 7.63 1x66A6 MET 64 HA -0.04 -0.08 0.32 -0.75 4.52 3.97 1x66A6 MET 64 HB2 -0.29 0.19 -0.01 -0.04 2.15 2.01 1x66A6 MET 64 HB3 -0.68 -0.08 -0.07 -0.04 2.03 1.15 1x66A6 MET 64 HG2 -0.06 0.07 0.11 -0.04 2.63 2.71 1x66A6 MET 64 HG3 -0.10 0.01 0.11 -0.04 2.56 2.54 1x66A6 MET 64 HE3 -0.67 -0.02 -0.32 -0.04 2.10 1.06 1x66A6 ASN 65 H 0.02 -0.04 0.17 -0.55 8.53 8.14 1x66A6 ASN 65 HA 0.20 0.37 0.87 -0.75 4.76 5.46 1x66A6 ASN 65 HB2 0.08 -0.24 0.09 -0.04 2.88 2.76 1x66A6 ASN 65 HB3 0.09 0.02 0.17 -0.04 2.79 3.03 1x66A6 ASN 65 HD21 0.04 -0.15 0.05 -0.04 7.03 6.92 1x66A6 ASN 65 HD22 0.03 0.09 0.01 -0.04 7.74 7.83 1x66A6 LYS 66 H 0.14 0.24 0.14 -0.55 8.42 8.38 1x66A6 LYS 66 HA 0.20 0.15 0.34 -0.75 4.32 4.26 1x66A6 LYS 66 HB2 0.07 0.08 0.13 -0.04 1.87 2.11 1x66A6 LYS 66 HB3 0.07 -0.03 0.07 -0.04 1.79 1.85 1x66A6 LYS 66 HG2 0.04 0.01 -0.04 -0.04 1.46 1.42 1x66A6 LYS 66 HG3 0.07 -0.03 0.02 -0.04 1.46 1.48 1x66A6 LYS 66 HD2 0.02 0.07 -0.06 -0.04 1.69 1.69 1x66A6 LYS 66 HD3 0.02 0.02 -0.01 -0.04 1.68 1.66 1x66A6 LYS 66 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.87 1x66A6 LYS 66 HE3 -0.02 0.04 -0.18 -0.04 2.99 2.78 1x66A6 GLU 67 H 0.08 0.07 -0.26 -0.55 8.60 7.95 1x66A6 GLU 67 HA 0.05 0.13 0.44 -0.75 4.29 4.16 1x66A6 GLU 67 HB2 0.04 -0.03 0.11 -0.04 2.09 2.18 1x66A6 GLU 67 HB3 0.03 0.07 -0.01 -0.04 1.99 2.03 1x66A6 GLU 67 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 1x66A6 GLU 67 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 1x66A6 ASP 68 H 0.03 0.05 -0.05 -0.55 8.40 7.89 1x66A6 ASP 68 HA -0.05 0.08 0.34 -0.75 4.63 4.25 1x66A6 ASP 68 HB2 -0.12 -0.01 0.08 -0.04 2.71 2.62 1x66A6 ASP 68 HB3 -0.05 0.09 0.08 -0.04 2.70 2.77 1x66A6 PHE 69 H 0.15 0.40 -0.62 -0.55 8.34 7.71 1x66A6 PHE 69 HA 0.08 0.07 0.48 -0.75 4.62 4.50 1x66A6 PHE 69 HB2 0.08 0.11 0.03 -0.04 3.15 3.33 1x66A6 PHE 69 HB3 0.10 -0.05 -0.07 -0.04 3.06 3.00 1x66A6 PHE 69 HD2 0.25 -0.04 -0.28 -0.04 7.28 7.17 1x66A6 PHE 69 HE2 0.24 0.09 -0.17 -0.04 7.38 7.50 1x66A6 PHE 69 HZ 0.32 0.11 -0.09 -0.04 7.32 7.61 1x66A6 LEU 70 H 0.11 0.43 -0.08 -0.55 8.37 8.29 1x66A6 LEU 70 HA 0.06 0.30 0.53 -0.75 4.35 4.48 1x66A6 LEU 70 HB2 0.05 0.12 0.31 -0.04 1.64 2.07 1x66A6 LEU 70 HB3 0.02 -0.07 0.05 -0.04 1.64 1.60 1x66A6 LEU 70 HG 0.06 0.05 0.06 -0.04 1.64 1.77 1x66A6 LEU 70 HD13 0.03 -0.03 -0.00 -0.04 0.93 0.88 1x66A6 LEU 70 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.87 1x66A6 ARG 71 H -0.11 0.28 -0.56 -0.55 8.46 7.52 1x66A6 ARG 71 HA -0.09 0.08 0.52 -0.75 4.34 4.10 1x66A6 ARG 71 HB2 -0.32 0.15 0.04 -0.04 1.90 1.74 1x66A6 ARG 71 HB3 -0.12 -0.05 0.13 -0.04 1.80 1.72 1x66A6 ARG 71 HG2 -0.03 -0.02 -0.08 -0.04 1.67 1.50 1x66A6 ARG 71 HG3 -0.05 0.14 -0.10 -0.04 1.67 1.63 1x66A6 ARG 71 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.12 1x66A6 ARG 71 HD3 0.03 0.00 0.00 -0.04 3.22 3.21 1x66A6 ALA 72 H -0.17 0.22 -0.62 -0.55 8.40 7.28 1x66A6 ALA 72 HA -0.23 0.12 0.88 -0.75 4.34 4.36 1x66A6 ALA 72 HB3 -0.57 0.02 0.02 -0.04 1.41 0.84 1x66A6 THR 73 H 0.07 0.70 0.29 -0.55 8.28 8.79 1x66A6 THR 73 HA 0.08 0.15 1.03 -0.75 4.39 4.90 1x66A6 THR 73 HB 0.21 -0.04 -0.11 -0.04 4.32 4.33 1x66A6 THR 73 HG23 0.17 0.03 -0.19 -0.04 1.22 1.19 1x66A6 THR 74 H 0.05 0.18 0.13 -0.55 8.28 8.10 1x66A6 THR 74 HA 0.04 0.16 0.46 -0.75 4.39 4.30 1x66A6 THR 74 HB 0.03 0.17 0.19 -0.04 4.32 4.66 1x66A6 THR 74 HG23 0.06 0.02 0.07 -0.04 1.22 1.33 1x66A6 LEU 75 H 0.05 0.19 0.21 -0.55 8.37 8.26 1x66A6 LEU 75 HA 0.04 0.14 0.39 -0.75 4.35 4.17 1x66A6 LEU 75 HB2 0.03 0.08 0.16 -0.04 1.64 1.87 1x66A6 LEU 75 HB3 0.05 -0.06 0.19 -0.04 1.64 1.78 1x66A6 LEU 75 HG 0.02 0.01 -0.30 -0.04 1.64 1.32 1x66A6 LEU 75 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 1x66A6 LEU 75 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 1x66A6 TYR 76 H 0.14 0.10 -0.09 -0.55 8.29 7.90 1x66A6 TYR 76 HA -0.03 0.10 0.36 -0.75 4.56 4.24 1x66A6 TYR 76 HB2 -0.02 0.02 0.11 -0.04 3.06 3.14 1x66A6 TYR 76 HB3 -0.02 -0.05 0.08 -0.04 2.98 2.94 1x66A6 TYR 76 HD2 -0.04 -0.03 -0.18 -0.04 7.15 6.86 1x66A6 TYR 76 HE2 -0.05 0.06 -0.02 -0.04 6.85 6.79 1x66A6 ASN 77 H 0.18 0.08 -0.27 -0.55 8.53 7.97 1x66A6 ASN 77 HA 0.08 0.08 0.41 -0.75 4.76 4.58 1x66A6 ASN 77 HB2 0.06 0.07 0.02 -0.04 2.88 2.98 1x66A6 ASN 77 HB3 0.01 -0.00 -0.02 -0.04 2.79 2.73 1x66A6 ASN 77 HD21 0.03 -0.07 -0.07 -0.04 7.03 6.88 1x66A6 ASN 77 HD22 0.00 -0.07 0.13 -0.04 7.74 7.75 1x66A6 THR 78 H 0.02 0.53 -0.39 -0.55 8.28 7.90 1x66A6 THR 78 HA -0.11 -0.02 0.31 -0.75 4.39 3.82 1x66A6 THR 78 HB 0.01 0.12 0.11 -0.04 4.32 4.53 1x66A6 THR 78 HG23 0.05 0.01 -0.03 -0.04 1.22 1.21 1x66A6 GLU 79 H -0.10 0.45 -0.38 -0.55 8.60 8.02 1x66A6 GLU 79 HA -0.09 0.05 0.53 -0.75 4.29 4.02 1x66A6 GLU 79 HB2 -0.23 0.20 0.17 -0.04 2.09 2.19 1x66A6 GLU 79 HB3 -0.17 -0.03 0.00 -0.04 1.99 1.75 1x66A6 GLU 79 HG2 -0.07 -0.04 -0.01 -0.04 2.34 2.18 1x66A6 GLU 79 HG3 -0.08 0.05 -0.03 -0.04 2.34 2.24 1x66A6 VAL 80 H -0.16 0.29 -0.15 -0.55 8.24 7.66 1x66A6 VAL 80 HA -0.18 0.08 0.49 -0.75 4.13 3.77 1x66A6 VAL 80 HB -0.10 0.02 0.20 -0.04 2.12 2.19 1x66A6 VAL 80 HG13 -0.32 -0.00 -0.07 -0.04 0.97 0.53 1x66A6 VAL 80 HG23 -0.26 0.05 0.02 -0.04 0.95 0.72 1x66A6 LEU 81 H -0.10 0.58 0.05 -0.55 8.37 8.35 1x66A6 LEU 81 HA 0.17 0.02 0.34 -0.75 4.35 4.13 1x66A6 LEU 81 HB2 -0.29 0.01 0.08 -0.04 1.64 1.39 1x66A6 LEU 81 HB3 0.11 0.02 -0.06 -0.04 1.64 1.67 1x66A6 LEU 81 HG -0.13 0.08 0.06 -0.04 1.64 1.60 1x66A6 LEU 81 HD13 -0.10 -0.02 -0.11 -0.04 0.93 0.66 1x66A6 LEU 81 HD23 -0.52 -0.01 -0.03 -0.04 0.89 0.29 1x66A6 LEU 82 H -0.23 0.32 -0.26 -0.55 8.37 7.65 1x66A6 LEU 82 HA -0.05 0.05 0.28 -0.75 4.35 3.87 1x66A6 LEU 82 HB2 -0.12 0.22 0.13 -0.04 1.64 1.83 1x66A6 LEU 82 HB3 -0.03 -0.03 -0.07 -0.04 1.64 1.47 1x66A6 LEU 82 HG -0.68 -0.03 -0.03 -0.04 1.64 0.85 1x66A6 LEU 82 HD13 0.03 -0.06 -0.07 -0.04 0.93 0.80 1x66A6 LEU 82 HD23 0.22 -0.00 -0.12 -0.04 0.89 0.94 1x66A6 SER 83 H -0.02 0.31 -0.50 -0.55 8.46 7.71 1x66A6 SER 83 HA 0.02 -0.01 0.40 -0.75 4.49 4.15 1x66A6 SER 83 HB2 -0.04 0.17 0.31 -0.04 3.95 4.35 1x66A6 SER 83 HB3 -0.01 -0.09 0.02 -0.04 3.93 3.81 1x66A6 HIS 84 H 0.22 0.74 -0.05 -0.55 8.41 8.77 1x66A6 HIS 84 HA 0.21 -0.00 0.43 -0.75 4.63 4.51 1x66A6 HIS 84 HB2 0.27 0.06 0.12 -0.04 3.26 3.67 1x66A6 HIS 84 HB3 0.61 0.04 0.16 -0.04 3.20 3.96 1x66A6 HIS 84 HD2 1.01 0.01 -0.14 -0.04 6.97 7.80 1x66A6 HIS 84 HE1 0.69 -0.00 -0.02 -0.04 7.75 8.38 1x66A6 LEU 85 H 0.37 0.69 -0.00 -0.55 8.37 8.89 1x66A6 LEU 85 HA -0.03 -0.04 0.36 -0.75 4.35 3.89 1x66A6 LEU 85 HB2 0.16 0.11 0.06 -0.04 1.64 1.93 1x66A6 LEU 85 HB3 0.02 0.09 -0.08 -0.04 1.64 1.62 1x66A6 LEU 85 HG -0.44 -0.07 0.03 -0.04 1.64 1.12 1x66A6 LEU 85 HD13 -0.56 -0.01 -0.08 -0.04 0.93 0.23 1x66A6 LEU 85 HD23 -0.13 0.02 -0.10 -0.04 0.89 0.65 1x66A6 SER 86 H 0.08 0.35 -0.69 -0.55 8.46 7.65 1x66A6 SER 86 HA 0.01 -0.01 0.36 -0.75 4.49 4.10 1x66A6 SER 86 HB2 0.03 -0.11 0.10 -0.04 3.95 3.92 1x66A6 SER 86 HB3 0.04 0.16 0.27 -0.04 3.93 4.36 1x66A6 TYR 87 H 0.11 0.47 -0.21 -0.55 8.29 8.11 1x66A6 TYR 87 HA -0.04 0.10 0.56 -0.75 4.56 4.42 1x66A6 TYR 87 HB2 -0.04 -0.01 0.09 -0.04 3.06 3.06 1x66A6 TYR 87 HB3 -0.09 0.11 0.19 -0.04 2.98 3.15 1x66A6 TYR 87 HD2 -0.05 0.02 -0.02 -0.04 7.15 7.07 1x66A6 TYR 87 HE2 -0.01 -0.00 -0.05 -0.04 6.85 6.75 1x66A6 LEU 88 H -0.10 0.39 0.05 -0.55 8.37 8.16 1x66A6 LEU 88 HA -0.45 -0.02 0.26 -0.75 4.35 3.39 1x66A6 LEU 88 HB2 -0.21 -0.01 0.10 -0.04 1.64 1.48 1x66A6 LEU 88 HB3 -0.33 0.10 0.03 -0.04 1.64 1.40 1x66A6 LEU 88 HG -0.09 -0.04 0.02 -0.04 1.64 1.48 1x66A6 LEU 88 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.71 1x66A6 LEU 88 HD23 0.26 -0.01 -0.03 -0.04 0.89 1.07 1x66A6 ARG 89 H -0.17 0.46 -0.63 -0.55 8.46 7.57 1x66A6 ARG 89 HA -0.23 -0.08 0.54 -0.75 4.34 3.81 1x66A6 ARG 89 HB2 -0.09 0.21 0.12 -0.04 1.90 2.10 1x66A6 ARG 89 HB3 -0.09 -0.06 -0.00 -0.04 1.80 1.60 1x66A6 ARG 89 HG2 -0.19 -0.17 0.07 -0.04 1.67 1.34 1x66A6 ARG 89 HG3 -0.18 0.07 0.04 -0.04 1.67 1.55 1x66A6 ARG 89 HD2 -0.06 -0.02 0.05 -0.04 3.22 3.14 1x66A6 ARG 89 HD3 -0.03 0.02 -0.08 -0.04 3.22 3.08 1x66A6 GLU 90 H -0.13 0.37 -0.26 -0.55 8.60 8.03 1x66A6 GLU 90 HA -0.08 0.13 0.79 -0.75 4.29 4.38 1x66A6 GLU 90 HB2 0.00 0.07 0.21 -0.04 2.09 2.34 1x66A6 GLU 90 HB3 -0.01 -0.09 0.23 -0.04 1.99 2.08 1x66A6 GLU 90 HG2 -0.03 0.01 -0.08 -0.04 2.34 2.19 1x66A6 GLU 90 HG3 0.00 -0.04 0.06 -0.04 2.34 2.32 1x66A6 SER 91 H -0.21 0.28 -0.67 -0.55 8.46 7.31 1x66A6 SER 91 HA -0.16 0.14 0.82 -0.75 4.49 4.54 1x66A6 SER 91 HB2 -0.75 0.17 -0.21 -0.04 3.95 3.11 1x66A6 SER 91 HB3 -0.36 0.04 -0.09 -0.04 3.93 3.48 1x66A6 SER 92 H -0.11 0.11 0.10 -0.55 8.46 8.01 1x66A6 SER 92 HA -0.06 -0.00 0.38 -0.75 4.49 4.05 1x66A6 SER 92 HB2 -0.11 -0.10 -0.13 -0.04 3.95 3.57 1x66A6 SER 92 HB3 -0.10 0.22 0.31 -0.04 3.93 4.32 1x66A6 SER 93 H -0.04 0.06 -0.04 -0.55 8.46 7.89 1x66A6 SER 93 HA -0.04 0.16 0.63 -0.75 4.49 4.49 1x66A6 SER 93 HB2 -0.05 0.15 -0.38 -0.04 3.95 3.63 1x66A6 SER 93 HB3 -0.03 -0.01 -0.05 -0.04 3.93 3.80 1x66A6 GLY 94 H -0.02 0.15 0.09 -0.55 8.43 8.10 1x66A6 GLY 94 HA2 -0.01 0.13 0.54 -0.51 4.01 4.16 1x66A6 GLY 94 HA3 -0.01 0.06 0.32 -0.51 4.01 3.88 1x66A6 PRO 95 HA -0.00 0.02 0.45 -0.51 4.44 4.40 1x66A6 PRO 95 HB2 -0.00 0.12 -0.02 -0.04 2.28 2.34 1x66A6 PRO 95 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 1x66A6 PRO 95 HG2 0.00 0.06 0.05 -0.04 2.03 2.09 1x66A6 PRO 95 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 1x66A6 PRO 95 HD2 -0.00 0.11 0.23 -0.04 3.68 3.98 1x66A6 PRO 95 HD3 -0.00 0.13 0.18 -0.04 3.65 3.92 1x66A6 SER 96 H -0.00 0.04 0.16 -0.55 8.46 8.12 1x66A6 SER 96 HA 0.00 0.20 0.87 -0.75 4.49 4.82 1x66A6 SER 96 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 1x66A6 SER 96 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 1x66A6 SER 97 H 0.00 0.02 0.18 -0.55 8.46 8.11 1x66A6 SER 97 HA 0.00 0.14 0.45 -0.75 4.49 4.32 1x66A6 SER 97 HB2 0.00 -0.00 0.12 -0.04 3.95 4.02 1x66A6 SER 97 HB3 0.00 -0.06 0.13 -0.04 3.93 3.96 1x66A6 GLY 98 H 0.00 0.13 0.07 -0.55 8.43 8.08 1x66A6 GLY 98 HA2 0.00 0.07 0.16 -0.51 4.01 3.73 1x66A6 GLY 98 HA3 0.00 0.19 0.29 -0.51 4.01 3.98