============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 4 1.040 -21.285 39.125 -21.182 -99.200 -91.000 TRP6 4 1.020 -22.335 37.668 -22.720 -99.200 -91.000 HIS 9 0.900 -11.463 39.523 -30.013 -99.200 -91.000 PHE 18 1.000 -5.366 38.319 -4.623 -99.200 -91.000 TRP 29 1.040 -7.331 31.454 -11.786 -99.200 -91.000 TRP6 29 1.020 -9.280 32.789 -11.960 -99.200 -91.000 PHE 39 1.000 2.285 31.317 -6.985 -99.200 -91.000 PHE 44 1.000 1.146 17.800 0.579 -99.200 -91.000 PHE 50 1.000 6.549 13.234 7.183 -99.200 -91.000 TYR 71 0.840 9.099 7.263 3.781 -99.200 -91.000 TYR 76 0.840 7.330 13.903 -12.641 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a64B1 GLY 4 HA2 0.02 -0.05 0.16 -0.51 4.01 3.63 1a64B1 GLY 4 HA3 0.03 -0.04 0.15 -0.51 4.01 3.64 1a64B1 THR 5 H 0.04 0.14 0.11 -0.55 8.28 8.02 1a64B1 THR 5 HA -0.05 0.20 0.97 -0.75 4.39 4.75 1a64B1 THR 5 HB 0.08 -0.04 0.09 -0.04 4.32 4.40 1a64B1 THR 5 HG23 -0.16 -0.00 -0.14 -0.04 1.22 0.87 1a64B1 VAL 6 H -0.12 0.24 0.17 -0.55 8.24 7.98 1a64B1 VAL 6 HA 0.08 0.15 0.92 -0.75 4.13 4.52 1a64B1 VAL 6 HB -0.03 -0.01 0.03 -0.04 2.12 2.07 1a64B1 VAL 6 HG13 0.03 0.00 -0.09 -0.04 0.97 0.88 1a64B1 VAL 6 HG23 0.04 0.01 -0.17 -0.04 0.95 0.78 1a64B1 TRP 7 H 0.24 0.18 0.15 -0.55 7.97 8.00 1a64B1 TRP 7 HA -0.01 0.19 1.06 -0.75 4.62 5.11 1a64B1 TRP 7 HB2 -0.01 -0.03 0.09 -0.04 3.23 3.24 1a64B1 TRP 7 HB3 -0.02 0.07 -0.02 -0.04 3.23 3.22 1a64B1 TRP 7 HD1 -0.00 0.01 -0.17 -0.04 7.22 7.01 1a64B1 TRP 7 HE1 0.00 -0.01 -0.08 -0.04 10.20 10.07 1a64B1 TRP 7 HE3 -0.01 0.13 0.08 -0.04 7.59 7.75 1a64B1 TRP 7 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.37 1a64B1 TRP 7 HZ3 -0.00 -0.01 0.03 -0.04 7.13 7.11 1a64B1 TRP 7 HH2 0.00 -0.02 0.00 -0.04 7.19 7.14 1a64B1 GLY 8 H 0.15 0.22 0.19 -0.55 8.43 8.44 1a64B1 GLY 8 HA2 0.08 0.19 0.75 -0.51 4.01 4.51 1a64B1 GLY 8 HA3 0.05 0.04 0.22 -0.51 4.01 3.81 1a64B1 ALA 9 H 0.07 0.31 0.13 -0.55 8.40 8.36 1a64B1 ALA 9 HA 0.12 0.13 0.83 -0.75 4.34 4.67 1a64B1 ALA 9 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 1a64B1 LEU 10 H 0.10 0.12 0.13 -0.55 8.37 8.18 1a64B1 LEU 10 HA 0.06 0.07 0.47 -0.75 4.35 4.20 1a64B1 LEU 10 HB2 0.06 -0.01 0.15 -0.04 1.64 1.80 1a64B1 LEU 10 HB3 0.04 0.05 -0.05 -0.04 1.64 1.63 1a64B1 LEU 10 HG 0.05 0.01 0.06 -0.04 1.64 1.71 1a64B1 LEU 10 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1a64B1 LEU 10 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 1a64B1 GLY 11 H 0.02 0.15 0.17 -0.55 8.43 8.22 1a64B1 GLY 11 HA2 -0.04 -0.01 0.38 -0.51 4.01 3.83 1a64B1 GLY 11 HA3 -0.08 0.10 0.60 -0.51 4.01 4.12 1a64B1 HIS 12 H 0.13 0.31 -0.61 -0.55 8.41 7.70 1a64B1 HIS 12 HA 0.00 0.10 0.75 -0.75 4.63 4.72 1a64B1 HIS 12 HB2 0.02 0.12 0.10 -0.04 3.26 3.46 1a64B1 HIS 12 HB3 0.01 0.07 0.14 -0.04 3.20 3.37 1a64B1 HIS 12 HD2 0.02 0.10 -0.16 -0.04 6.97 6.87 1a64B1 HIS 12 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 1a64B1 GLY 13 H 0.10 0.07 0.16 -0.55 8.43 8.22 1a64B1 GLY 13 HA2 0.01 0.19 0.78 -0.51 4.01 4.48 1a64B1 GLY 13 HA3 0.02 0.00 0.33 -0.51 4.01 3.85 1a64B1 ILE 14 H -0.02 0.29 0.14 -0.55 8.25 8.11 1a64B1 ILE 14 HA -0.00 0.05 0.37 -0.75 4.18 3.85 1a64B1 ILE 14 HB 0.01 0.14 -0.20 -0.04 1.89 1.79 1a64B1 ILE 14 HG12 -0.02 0.10 -0.16 -0.04 1.49 1.37 1a64B1 ILE 14 HG13 0.00 -0.01 0.11 -0.04 1.21 1.28 1a64B1 ILE 14 HG23 -0.05 -0.02 -0.28 -0.04 0.93 0.54 1a64B1 ILE 14 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.66 1a64B1 ASN 15 H -0.02 0.22 0.11 -0.55 8.53 8.29 1a64B1 ASN 15 HA -0.10 0.18 0.91 -0.75 4.76 5.00 1a64B1 ASN 15 HB2 -0.01 -0.02 0.09 -0.04 2.88 2.90 1a64B1 ASN 15 HB3 -0.02 0.05 -0.08 -0.04 2.79 2.70 1a64B1 ASN 15 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.94 1a64B1 ASN 15 HD22 -0.00 0.00 -0.04 -0.04 7.74 7.66 1a64B1 LEU 16 H -0.23 0.20 0.01 -0.55 8.37 7.80 1a64B1 LEU 16 HA -0.02 0.10 0.70 -0.75 4.35 4.37 1a64B1 LEU 16 HB2 -0.75 -0.02 0.12 -0.04 1.64 0.94 1a64B1 LEU 16 HB3 -0.08 0.08 -0.01 -0.04 1.64 1.59 1a64B1 LEU 16 HG -0.28 -0.02 -0.12 -0.04 1.64 1.18 1a64B1 LEU 16 HD13 -0.28 0.01 -0.05 -0.04 0.93 0.58 1a64B1 LEU 16 HD23 -0.07 0.02 -0.19 -0.04 0.89 0.61 1a64B1 ASN 17 H 0.08 0.18 0.01 -0.55 8.53 8.25 1a64B1 ASN 17 HA 0.16 0.04 0.52 -0.75 4.76 4.73 1a64B1 ASN 17 HB2 0.09 -0.00 0.03 -0.04 2.88 2.95 1a64B1 ASN 17 HB3 0.10 0.05 -0.07 -0.04 2.79 2.83 1a64B1 ASN 17 HD21 0.04 -0.02 -0.08 -0.04 7.03 6.93 1a64B1 ASN 17 HD22 0.07 0.02 -0.06 -0.04 7.74 7.73 1a64B1 ILE 18 H 0.24 0.11 0.11 -0.55 8.25 8.16 1a64B1 ILE 18 HA 0.07 0.14 0.57 -0.75 4.18 4.22 1a64B1 ILE 18 HB 0.24 -0.05 0.08 -0.04 1.89 2.13 1a64B1 ILE 18 HG12 0.00 0.06 -0.03 -0.04 1.49 1.49 1a64B1 ILE 18 HG13 0.33 -0.02 0.06 -0.04 1.21 1.53 1a64B1 ILE 18 HG23 -0.39 0.03 -0.10 -0.04 0.93 0.42 1a64B1 ILE 18 HD13 -0.13 -0.01 -0.04 -0.04 0.88 0.66 1a64B1 PRO 19 HA 0.08 -0.05 0.35 -0.51 4.44 4.32 1a64B1 PRO 19 HB2 0.04 0.03 -0.04 -0.04 2.28 2.27 1a64B1 PRO 19 HB3 0.05 -0.01 0.03 -0.04 2.02 2.05 1a64B1 PRO 19 HG2 0.03 0.05 0.07 -0.04 2.03 2.14 1a64B1 PRO 19 HG3 0.07 0.09 0.06 -0.04 2.03 2.21 1a64B1 PRO 19 HD2 -0.01 0.07 0.14 -0.04 3.68 3.85 1a64B1 PRO 19 HD3 0.06 0.21 0.35 -0.04 3.65 4.22 1a64B1 ASN 20 H 0.07 0.08 0.14 -0.55 8.53 8.27 1a64B1 ASN 20 HA 0.06 -0.03 0.34 -0.75 4.76 4.38 1a64B1 ASN 20 HB2 0.05 0.09 -0.05 -0.04 2.88 2.93 1a64B1 ASN 20 HB3 0.05 -0.01 0.14 -0.04 2.79 2.93 1a64B1 ASN 20 HD21 0.03 0.00 -0.01 -0.04 7.03 7.01 1a64B1 ASN 20 HD22 0.03 0.04 -0.08 -0.04 7.74 7.70 1a64B1 PHE 21 H 0.12 0.23 -0.05 -0.55 8.34 8.09 1a64B1 PHE 21 HA 0.00 0.05 0.59 -0.75 4.62 4.51 1a64B1 PHE 21 HB2 -0.01 0.20 -0.25 -0.04 3.15 3.06 1a64B1 PHE 21 HB3 0.01 0.05 -0.37 -0.04 3.06 2.71 1a64B1 PHE 21 HD2 0.01 0.02 -0.12 -0.04 7.28 7.15 1a64B1 PHE 21 HE2 0.01 -0.04 -0.10 -0.04 7.38 7.20 1a64B1 PHE 21 HZ 0.01 -0.06 -0.11 -0.04 7.32 7.12 1a64B1 GLN 22 H -0.81 0.25 0.11 -0.55 8.47 7.47 1a64B1 GLN 22 HA -0.35 0.16 0.84 -0.75 4.36 4.25 1a64B1 GLN 22 HB2 -0.16 0.03 -0.08 -0.04 2.15 1.90 1a64B1 GLN 22 HB3 -0.23 -0.02 0.00 -0.04 2.02 1.72 1a64B1 GLN 22 HG2 -0.16 0.01 -0.30 -0.04 2.40 1.91 1a64B1 GLN 22 HG3 -0.16 -0.03 0.02 -0.04 2.39 2.18 1a64B1 GLN 22 HE21 -0.05 -0.02 -0.01 -0.04 6.97 6.85 1a64B1 GLN 22 HE22 -0.06 0.06 -0.01 -0.04 7.69 7.64 1a64B1 MET 23 H -0.22 0.15 0.10 -0.55 8.47 7.95 1a64B1 MET 23 HA -0.15 0.06 0.54 -0.75 4.52 4.21 1a64B1 MET 23 HB2 0.04 0.01 0.08 -0.04 2.15 2.23 1a64B1 MET 23 HB3 -0.05 -0.01 0.14 -0.04 2.03 2.07 1a64B1 MET 23 HG2 -0.05 -0.01 -0.06 -0.04 2.63 2.47 1a64B1 MET 23 HG3 -0.01 0.05 -0.28 -0.04 2.56 2.27 1a64B1 MET 23 HE3 0.37 -0.02 -0.05 -0.04 2.10 2.36 1a64B1 THR 24 H -0.03 0.18 0.24 -0.55 8.28 8.12 1a64B1 THR 24 HA -0.03 0.26 0.93 -0.75 4.39 4.79 1a64B1 THR 24 HB -0.02 -0.08 0.14 -0.04 4.32 4.33 1a64B1 THR 24 HG23 -0.09 0.07 -0.19 -0.04 1.22 0.97 1a64B1 ASP 25 H 0.01 0.20 0.15 -0.55 8.40 8.21 1a64B1 ASP 25 HA 0.05 0.16 0.47 -0.75 4.63 4.55 1a64B1 ASP 25 HB2 0.01 -0.03 0.16 -0.04 2.71 2.81 1a64B1 ASP 25 HB3 0.02 0.04 0.05 -0.04 2.70 2.77 1a64B1 ASP 26 H 0.03 -0.06 -0.61 -0.55 8.40 7.21 1a64B1 ASP 26 HA 0.04 0.18 0.58 -0.75 4.63 4.68 1a64B1 ASP 26 HB2 0.03 -0.00 -0.05 -0.04 2.71 2.65 1a64B1 ASP 26 HB3 0.03 0.03 0.12 -0.04 2.70 2.84 1a64B1 ILE 27 H 0.09 0.40 -0.33 -0.55 8.25 7.85 1a64B1 ILE 27 HA 0.10 0.13 0.94 -0.75 4.18 4.60 1a64B1 ILE 27 HB 0.17 0.13 0.15 -0.04 1.89 2.30 1a64B1 ILE 27 HG12 0.42 0.00 0.01 -0.04 1.49 1.88 1a64B1 ILE 27 HG13 0.20 0.05 0.05 -0.04 1.21 1.47 1a64B1 ILE 27 HG23 0.26 -0.01 -0.28 -0.04 0.93 0.87 1a64B1 ILE 27 HD13 0.11 -0.03 -0.19 -0.04 0.88 0.74 1a64B1 ASP 28 H 0.07 0.13 0.15 -0.55 8.40 8.20 1a64B1 ASP 28 HA 0.03 0.15 0.84 -0.75 4.63 4.90 1a64B1 ASP 28 HB2 0.01 0.05 0.04 -0.04 2.71 2.77 1a64B1 ASP 28 HB3 0.00 0.01 0.15 -0.04 2.70 2.82 1a64B1 GLU 29 H 0.04 0.11 0.15 -0.55 8.60 8.35 1a64B1 GLU 29 HA -0.10 0.36 0.98 -0.75 4.29 4.77 1a64B1 GLU 29 HB2 -0.08 -0.01 -0.14 -0.04 2.09 1.82 1a64B1 GLU 29 HB3 -0.03 -0.07 0.04 -0.04 1.99 1.89 1a64B1 GLU 29 HG2 -0.02 -0.06 -0.38 -0.04 2.34 1.83 1a64B1 GLU 29 HG3 -0.06 0.15 -0.02 -0.04 2.34 2.37 1a64B1 VAL 30 H 0.18 0.51 0.29 -0.55 8.24 8.67 1a64B1 VAL 30 HA -0.07 0.16 0.86 -0.75 4.13 4.32 1a64B1 VAL 30 HB 0.27 -0.06 0.12 -0.04 2.12 2.41 1a64B1 VAL 30 HG13 -0.05 0.01 -0.14 -0.04 0.97 0.75 1a64B1 VAL 30 HG23 0.14 0.00 -0.16 -0.04 0.95 0.90 1a64B1 ARG 31 H -0.21 0.24 0.14 -0.55 8.46 8.08 1a64B1 ARG 31 HA 0.03 0.24 1.13 -0.75 4.34 4.98 1a64B1 ARG 31 HB2 -0.04 -0.02 -0.11 -0.04 1.90 1.69 1a64B1 ARG 31 HB3 -0.10 -0.01 0.06 -0.04 1.80 1.71 1a64B1 ARG 31 HG2 -0.01 0.02 -0.33 -0.04 1.67 1.31 1a64B1 ARG 31 HG3 0.01 0.02 -0.01 -0.04 1.67 1.65 1a64B1 ARG 31 HD2 -0.02 0.01 -0.09 -0.04 3.22 3.08 1a64B1 ARG 31 HD3 -0.03 -0.02 -0.08 -0.04 3.22 3.06 1a64B1 TRP 32 H 0.21 0.83 0.40 -0.55 7.97 8.87 1a64B1 TRP 32 HA -0.02 0.17 0.92 -0.75 4.62 4.94 1a64B1 TRP 32 HB2 -0.00 -0.06 0.19 -0.04 3.23 3.31 1a64B1 TRP 32 HB3 -0.01 0.02 -0.00 -0.04 3.23 3.19 1a64B1 TRP 32 HD1 0.01 -0.01 -0.21 -0.04 7.22 6.97 1a64B1 TRP 32 HE1 -0.01 -0.02 -0.10 -0.04 10.20 10.03 1a64B1 TRP 32 HE3 -0.03 0.03 0.05 -0.04 7.59 7.61 1a64B1 TRP 32 HZ2 -0.02 0.01 -0.07 -0.04 7.44 7.32 1a64B1 TRP 32 HZ3 -0.03 0.01 -0.03 -0.04 7.13 7.05 1a64B1 TRP 32 HH2 -0.02 0.03 -0.29 -0.04 7.19 6.87 1a64B1 GLU 33 H 0.18 0.32 0.26 -0.55 8.60 8.81 1a64B1 GLU 33 HA 0.09 0.12 0.98 -0.75 4.29 4.72 1a64B1 GLU 33 HB2 0.03 -0.05 -0.01 -0.04 2.09 2.01 1a64B1 GLU 33 HB3 0.03 0.20 -0.04 -0.04 1.99 2.14 1a64B1 GLU 33 HG2 0.03 0.01 -0.12 -0.04 2.34 2.23 1a64B1 GLU 33 HG3 0.02 -0.11 -0.47 -0.04 2.34 1.73 1a64B1 ARG 34 H 0.04 0.67 0.04 -0.55 8.46 8.66 1a64B1 ARG 34 HA 0.05 0.12 0.76 -0.75 4.34 4.51 1a64B1 ARG 34 HB2 0.04 0.04 -0.06 -0.04 1.90 1.88 1a64B1 ARG 34 HB3 0.02 -0.03 0.11 -0.04 1.80 1.86 1a64B1 ARG 34 HG2 0.00 -0.05 -0.10 -0.04 1.67 1.48 1a64B1 ARG 34 HG3 0.01 0.03 0.01 -0.04 1.67 1.67 1a64B1 ARG 34 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.13 1a64B1 ARG 34 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.17 1a64B1 GLY 35 H 0.02 0.18 0.03 -0.55 8.43 8.11 1a64B1 GLY 35 HA2 0.00 0.07 0.32 -0.51 4.01 3.89 1a64B1 GLY 35 HA3 0.00 0.05 0.59 -0.51 4.01 4.14 1a64B1 SER 36 H -0.00 0.14 0.19 -0.55 8.46 8.24 1a64B1 SER 36 HA -0.00 0.14 0.47 -0.75 4.49 4.34 1a64B1 SER 36 HB2 -0.01 0.02 0.12 -0.04 3.95 4.05 1a64B1 SER 36 HB3 -0.00 -0.01 0.09 -0.04 3.93 3.97 1a64B1 THR 37 H 0.01 0.30 -0.45 -0.55 8.28 7.59 1a64B1 THR 37 HA 0.00 0.10 0.56 -0.75 4.39 4.30 1a64B1 THR 37 HB 0.01 0.16 0.13 -0.04 4.32 4.58 1a64B1 THR 37 HG23 0.01 -0.01 -0.26 -0.04 1.22 0.91 1a64B1 LEU 38 H 0.01 0.18 0.14 -0.55 8.37 8.15 1a64B1 LEU 38 HA 0.04 0.14 0.84 -0.75 4.35 4.61 1a64B1 LEU 38 HB2 0.00 0.02 0.06 -0.04 1.64 1.69 1a64B1 LEU 38 HB3 0.00 -0.01 0.16 -0.04 1.64 1.75 1a64B1 LEU 38 HG 0.03 -0.01 -0.29 -0.04 1.64 1.33 1a64B1 LEU 38 HD13 0.04 0.05 -0.05 -0.04 0.93 0.92 1a64B1 LEU 38 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 1a64B1 VAL 39 H 0.09 0.46 0.19 -0.55 8.24 8.42 1a64B1 VAL 39 HA 0.02 0.11 0.65 -0.75 4.13 4.16 1a64B1 VAL 39 HB 0.12 -0.01 -0.09 -0.04 2.12 2.10 1a64B1 VAL 39 HG13 -0.05 -0.01 -0.14 -0.04 0.97 0.74 1a64B1 VAL 39 HG23 0.04 0.00 -0.22 -0.04 0.95 0.73 1a64B1 ALA 40 H 0.17 0.40 0.25 -0.55 8.40 8.67 1a64B1 ALA 40 HA 0.08 0.16 0.65 -0.75 4.34 4.47 1a64B1 ALA 40 HB3 0.11 0.01 -0.09 -0.04 1.41 1.41 1a64B1 GLU 41 H 0.11 0.29 0.15 -0.55 8.60 8.60 1a64B1 GLU 41 HA 0.15 0.29 0.90 -0.75 4.29 4.87 1a64B1 GLU 41 HB2 0.05 0.01 -0.17 -0.04 2.09 1.95 1a64B1 GLU 41 HB3 0.03 -0.02 -0.02 -0.04 1.99 1.95 1a64B1 GLU 41 HG2 -0.00 0.02 -0.32 -0.04 2.34 2.00 1a64B1 GLU 41 HG3 0.02 0.02 -0.00 -0.04 2.34 2.34 1a64B1 PHE 42 H 0.20 0.71 0.38 -0.55 8.34 9.09 1a64B1 PHE 42 HA 0.04 0.17 0.92 -0.75 4.62 5.00 1a64B1 PHE 42 HB2 0.06 0.03 0.02 -0.04 3.15 3.23 1a64B1 PHE 42 HB3 0.07 -0.03 0.16 -0.04 3.06 3.22 1a64B1 PHE 42 HD2 0.05 -0.07 -0.07 -0.04 7.28 7.15 1a64B1 PHE 42 HE2 0.04 0.02 -0.21 -0.04 7.38 7.20 1a64B1 PHE 42 HZ 0.04 0.03 -0.07 -0.04 7.32 7.27 1a64B1 LYS 43 H -0.44 0.26 0.10 -0.55 8.42 7.78 1a64B1 LYS 43 HA -0.56 0.32 0.84 -0.75 4.32 4.17 1a64B1 LYS 43 HB2 -0.15 -0.03 -0.15 -0.04 1.87 1.51 1a64B1 LYS 43 HB3 -0.15 -0.03 0.03 -0.04 1.79 1.61 1a64B1 LYS 43 HG2 -0.10 0.24 -0.26 -0.04 1.46 1.30 1a64B1 LYS 43 HG3 -0.13 -0.05 -0.05 -0.04 1.46 1.19 1a64B1 LYS 43 HD2 -0.02 -0.06 -0.08 -0.04 1.69 1.48 1a64B1 LYS 43 HD3 -0.01 -0.06 -0.08 -0.04 1.68 1.49 1a64B1 LYS 43 HE2 0.12 -0.11 -0.12 -0.04 2.99 2.85 1a64B1 LYS 43 HE3 0.04 0.11 -0.27 -0.04 2.99 2.84 1a64B1 ARG 44 H -0.45 0.57 0.27 -0.55 8.46 8.29 1a64B1 ARG 44 HA -0.15 0.00 0.80 -0.75 4.34 4.24 1a64B1 ARG 44 HB2 -0.01 0.07 0.23 -0.04 1.90 2.15 1a64B1 ARG 44 HB3 0.03 -0.02 -0.01 -0.04 1.80 1.76 1a64B1 ARG 44 HG2 0.68 -0.01 -0.02 -0.04 1.67 2.28 1a64B1 ARG 44 HG3 0.24 -0.01 0.02 -0.04 1.67 1.88 1a64B1 ARG 44 HD2 0.48 -0.04 -0.04 -0.04 3.22 3.58 1a64B1 ARG 44 HD3 0.17 -0.03 0.02 -0.04 3.22 3.34 1a64B1 LYS 45 H -0.06 0.02 0.10 -0.55 8.42 7.92 1a64B1 LYS 45 HA -0.01 0.16 0.72 -0.75 4.32 4.44 1a64B1 LYS 45 HB2 -0.01 0.06 0.11 -0.04 1.87 2.00 1a64B1 LYS 45 HB3 -0.01 -0.05 0.09 -0.04 1.79 1.78 1a64B1 LYS 45 HG2 -0.03 -0.11 0.09 -0.04 1.46 1.37 1a64B1 LYS 45 HG3 -0.02 0.13 -0.08 -0.04 1.46 1.44 1a64B1 LYS 45 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 1a64B1 LYS 45 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 1a64B1 LYS 45 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 1a64B1 LYS 45 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1a64B1 PRO 48 HA 0.03 0.07 0.51 -0.51 4.44 4.54 1a64B1 PRO 48 HB2 0.04 0.10 0.00 -0.04 2.28 2.38 1a64B1 PRO 48 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1a64B1 PRO 48 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 1a64B1 PRO 48 HG3 0.02 0.04 0.08 -0.04 2.03 2.12 1a64B1 PRO 48 HD2 0.00 0.03 0.25 -0.04 3.68 3.91 1a64B1 PRO 48 HD3 0.01 0.19 0.18 -0.04 3.65 3.99 1a64B1 PHE 49 H 0.17 0.09 0.13 -0.55 8.34 8.18 1a64B1 PHE 49 HA -0.02 0.11 0.57 -0.75 4.62 4.52 1a64B1 PHE 49 HB2 -0.03 0.03 0.06 -0.04 3.15 3.16 1a64B1 PHE 49 HB3 -0.03 -0.03 0.10 -0.04 3.06 3.06 1a64B1 PHE 49 HD2 -0.04 -0.01 -0.17 -0.04 7.28 7.02 1a64B1 PHE 49 HE2 -0.05 -0.03 -0.11 -0.04 7.38 7.15 1a64B1 PHE 49 HZ -0.04 -0.01 -0.10 -0.04 7.32 7.14 1a64B1 LEU 50 H -0.81 0.32 0.12 -0.55 8.37 7.46 1a64B1 LEU 50 HA -0.25 0.08 0.65 -0.75 4.35 4.07 1a64B1 LEU 50 HB2 -0.17 0.01 -0.05 -0.04 1.64 1.39 1a64B1 LEU 50 HB3 -0.06 0.07 -0.04 -0.04 1.64 1.56 1a64B1 LEU 50 HG -0.06 0.07 -0.60 -0.04 1.64 1.01 1a64B1 LEU 50 HD13 -0.01 0.04 -0.03 -0.04 0.93 0.89 1a64B1 LEU 50 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 1a64B1 LYS 51 H -0.25 0.13 0.08 -0.55 8.42 7.82 1a64B1 LYS 51 HA -0.22 0.09 0.42 -0.75 4.32 3.87 1a64B1 LYS 51 HB2 -0.09 0.03 0.08 -0.04 1.87 1.85 1a64B1 LYS 51 HB3 -0.23 -0.06 0.08 -0.04 1.79 1.54 1a64B1 LYS 51 HG2 0.11 -0.02 -0.33 -0.04 1.46 1.18 1a64B1 LYS 51 HG3 0.05 0.02 0.03 -0.04 1.46 1.52 1a64B1 LYS 51 HD2 -0.00 0.03 -0.02 -0.04 1.69 1.65 1a64B1 LYS 51 HD3 0.11 -0.02 -0.06 -0.04 1.68 1.68 1a64B1 LYS 51 HE2 0.13 -0.04 -0.07 -0.04 2.99 2.98 1a64B1 LYS 51 HE3 0.07 0.01 -0.02 -0.04 2.99 3.01 1a64B1 SER 52 H 0.20 0.16 -0.00 -0.55 8.46 8.27 1a64B1 SER 52 HA 0.01 0.23 0.44 -0.75 4.49 4.42 1a64B1 SER 52 HB2 0.05 -0.03 0.20 -0.04 3.95 4.13 1a64B1 SER 52 HB3 0.11 0.18 -0.15 -0.04 3.93 4.02 1a64B1 GLY 53 H 0.01 0.19 0.14 -0.55 8.43 8.23 1a64B1 GLY 53 HA2 0.00 0.24 0.60 -0.51 4.01 4.34 1a64B1 GLY 53 HA3 -0.02 0.05 0.34 -0.51 4.01 3.87 1a64B1 ALA 54 H -0.05 -0.01 -0.29 -0.55 8.40 7.51 1a64B1 ALA 54 HA -0.18 0.13 0.59 -0.75 4.34 4.12 1a64B1 ALA 54 HB3 -0.42 -0.00 0.05 -0.04 1.41 0.99 1a64B1 PHE 55 H 0.07 0.22 -0.45 -0.55 8.34 7.62 1a64B1 PHE 55 HA -0.01 0.37 1.10 -0.75 4.62 5.34 1a64B1 PHE 55 HB2 -0.02 -0.04 -0.04 -0.04 3.15 3.02 1a64B1 PHE 55 HB3 0.01 0.02 0.07 -0.04 3.06 3.11 1a64B1 PHE 55 HD2 0.02 -0.05 -0.07 -0.04 7.28 7.14 1a64B1 PHE 55 HE2 0.10 0.03 -0.09 -0.04 7.38 7.38 1a64B1 PHE 55 HZ 0.09 0.06 -0.07 -0.04 7.32 7.35 1a64B1 GLU 56 H 0.18 0.39 0.29 -0.55 8.60 8.91 1a64B1 GLU 56 HA 0.06 0.06 0.48 -0.75 4.29 4.13 1a64B1 GLU 56 HB2 0.02 0.02 0.13 -0.04 2.09 2.23 1a64B1 GLU 56 HB3 0.03 0.12 -0.48 -0.04 1.99 1.62 1a64B1 GLU 56 HG2 0.02 -0.09 -0.14 -0.04 2.34 2.09 1a64B1 GLU 56 HG3 0.02 0.03 -0.36 -0.04 2.34 1.99 1a64B1 ILE 57 H 0.03 0.22 0.14 -0.55 8.25 8.10 1a64B1 ILE 57 HA 0.04 0.27 1.05 -0.75 4.18 4.78 1a64B1 ILE 57 HB 0.04 -0.02 0.00 -0.04 1.89 1.87 1a64B1 ILE 57 HG12 0.03 0.04 -0.09 -0.04 1.49 1.42 1a64B1 ILE 57 HG13 0.03 0.11 -0.14 -0.04 1.21 1.17 1a64B1 ILE 57 HG23 0.03 -0.00 0.04 -0.04 0.93 0.96 1a64B1 ILE 57 HD13 0.04 -0.00 -0.03 -0.04 0.88 0.85 1a64B1 LEU 58 H 0.02 0.65 0.19 -0.55 8.37 8.68 1a64B1 LEU 58 HA 0.01 0.16 0.62 -0.75 4.35 4.38 1a64B1 LEU 58 HB2 0.01 -0.18 0.06 -0.04 1.64 1.49 1a64B1 LEU 58 HB3 0.01 -0.04 0.12 -0.04 1.64 1.69 1a64B1 LEU 58 HG 0.01 0.17 -0.10 -0.04 1.64 1.68 1a64B1 LEU 58 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 1a64B1 LEU 58 HD23 0.01 0.01 -0.20 -0.04 0.89 0.67 1a64B1 ALA 59 H 0.01 0.16 0.16 -0.55 8.40 8.19 1a64B1 ALA 59 HA 0.02 0.15 0.38 -0.75 4.34 4.13 1a64B1 ALA 59 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1a64B1 ASN 60 H 0.01 -0.02 -0.30 -0.55 8.53 7.67 1a64B1 ASN 60 HA 0.01 0.19 0.58 -0.75 4.76 4.79 1a64B1 ASN 60 HB2 0.01 0.05 0.10 -0.04 2.88 3.00 1a64B1 ASN 60 HB3 0.01 0.00 0.03 -0.04 2.79 2.79 1a64B1 ASN 60 HD21 0.00 0.01 -0.05 -0.04 7.03 6.95 1a64B1 ASN 60 HD22 0.00 0.05 -0.02 -0.04 7.74 7.72 1a64B1 GLY 61 H 0.02 0.54 -0.37 -0.55 8.43 8.07 1a64B1 GLY 61 HA2 0.02 0.09 0.25 -0.51 4.01 3.86 1a64B1 GLY 61 HA3 0.02 0.15 0.64 -0.51 4.01 4.30 1a64B1 ASP 62 H 0.01 -0.07 -0.20 -0.55 8.40 7.60 1a64B1 ASP 62 HA 0.01 0.15 0.56 -0.75 4.63 4.60 1a64B1 ASP 62 HB2 0.01 -0.11 -0.00 -0.04 2.71 2.56 1a64B1 ASP 62 HB3 0.00 0.10 -0.07 -0.04 2.70 2.69 1a64B1 LEU 63 H 0.00 0.14 0.15 -0.55 8.37 8.12 1a64B1 LEU 63 HA 0.04 0.20 0.84 -0.75 4.35 4.68 1a64B1 LEU 63 HB2 0.02 0.01 0.09 -0.04 1.64 1.72 1a64B1 LEU 63 HB3 -0.02 -0.03 0.09 -0.04 1.64 1.64 1a64B1 LEU 63 HG 0.06 0.02 -0.02 -0.04 1.64 1.65 1a64B1 LEU 63 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.87 1a64B1 LEU 63 HD23 0.18 0.00 -0.15 -0.04 0.89 0.88 1a64B1 LYS 64 H 0.06 0.84 0.37 -0.55 8.42 9.14 1a64B1 LYS 64 HA 0.00 0.15 0.95 -0.75 4.32 4.66 1a64B1 LYS 64 HB2 0.01 -0.05 -0.08 -0.04 1.87 1.71 1a64B1 LYS 64 HB3 0.02 0.00 0.06 -0.04 1.79 1.83 1a64B1 LYS 64 HG2 -0.01 -0.00 -0.44 -0.04 1.46 0.96 1a64B1 LYS 64 HG3 -0.01 0.02 -0.08 -0.04 1.46 1.35 1a64B1 LYS 64 HD2 -0.00 -0.04 -0.10 -0.04 1.69 1.50 1a64B1 LYS 64 HD3 -0.01 0.00 -0.15 -0.04 1.68 1.49 1a64B1 LYS 64 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1a64B1 LYS 64 HE3 -0.02 0.06 -0.11 -0.04 2.99 2.87 1a64B1 ILE 65 H -0.02 0.24 0.06 -0.55 8.25 7.98 1a64B1 ILE 65 HA -0.11 0.21 0.86 -0.75 4.18 4.38 1a64B1 ILE 65 HB -0.05 -0.01 0.13 -0.04 1.89 1.91 1a64B1 ILE 65 HG12 0.26 0.01 -0.15 -0.04 1.49 1.58 1a64B1 ILE 65 HG13 -0.01 -0.02 -0.23 -0.04 1.21 0.92 1a64B1 ILE 65 HG23 -0.14 -0.02 -0.15 -0.04 0.93 0.58 1a64B1 ILE 65 HD13 -0.19 0.01 -0.04 -0.04 0.88 0.61 1a64B1 LYS 66 H -0.16 0.73 0.15 -0.55 8.42 8.59 1a64B1 LYS 66 HA -0.06 0.01 0.27 -0.75 4.32 3.79 1a64B1 LYS 66 HB2 -0.13 0.02 0.16 -0.04 1.87 1.87 1a64B1 LYS 66 HB3 -0.07 -0.03 -0.04 -0.04 1.79 1.60 1a64B1 LYS 66 HG2 -0.04 -0.06 -0.06 -0.04 1.46 1.26 1a64B1 LYS 66 HG3 -0.05 0.03 -0.19 -0.04 1.46 1.20 1a64B1 LYS 66 HD2 -0.06 0.18 0.07 -0.04 1.69 1.84 1a64B1 LYS 66 HD3 -0.04 -0.08 -0.02 -0.04 1.68 1.49 1a64B1 LYS 66 HE2 -0.02 -0.09 -0.06 -0.04 2.99 2.78 1a64B1 LYS 66 HE3 -0.02 -0.01 -0.18 -0.04 2.99 2.74 1a64B1 ASN 67 H -0.14 0.15 -0.13 -0.55 8.53 7.85 1a64B1 ASN 67 HA -0.05 0.15 0.84 -0.75 4.76 4.95 1a64B1 ASN 67 HB2 -0.06 0.02 -0.24 -0.04 2.88 2.56 1a64B1 ASN 67 HB3 -0.08 -0.06 0.08 -0.04 2.79 2.70 1a64B1 ASN 67 HD21 -0.03 -0.00 -0.08 -0.04 7.03 6.87 1a64B1 ASN 67 HD22 -0.04 -0.06 -0.08 -0.04 7.74 7.51 1a64B1 LEU 68 H -0.04 0.17 0.04 -0.55 8.37 7.99 1a64B1 LEU 68 HA -0.03 0.03 0.37 -0.75 4.35 3.96 1a64B1 LEU 68 HB2 -0.02 -0.00 0.08 -0.04 1.64 1.66 1a64B1 LEU 68 HB3 -0.00 0.02 -0.07 -0.04 1.64 1.55 1a64B1 LEU 68 HG -0.04 0.04 -0.03 -0.04 1.64 1.57 1a64B1 LEU 68 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 1a64B1 LEU 68 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1a64B1 THR 69 H 0.00 0.20 0.21 -0.55 8.28 8.15 1a64B1 THR 69 HA -0.00 0.21 0.71 -0.75 4.39 4.56 1a64B1 THR 69 HB 0.00 -0.07 0.14 -0.04 4.32 4.35 1a64B1 THR 69 HG23 -0.02 0.06 -0.16 -0.04 1.22 1.06 1a64B1 ARG 70 H 0.01 0.20 0.12 -0.55 8.46 8.24 1a64B1 ARG 70 HA 0.02 0.10 0.37 -0.75 4.34 4.07 1a64B1 ARG 70 HB2 0.01 0.02 0.14 -0.04 1.90 2.04 1a64B1 ARG 70 HB3 0.01 -0.01 0.11 -0.04 1.80 1.88 1a64B1 ARG 70 HG2 0.02 0.02 -0.04 -0.04 1.67 1.63 1a64B1 ARG 70 HG3 0.01 0.02 0.07 -0.04 1.67 1.74 1a64B1 ARG 70 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1a64B1 ARG 70 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 1a64B1 ASP 71 H 0.02 0.04 -0.29 -0.55 8.40 7.62 1a64B1 ASP 71 HA 0.03 0.17 0.44 -0.75 4.63 4.52 1a64B1 ASP 71 HB2 0.03 0.06 0.14 -0.04 2.71 2.90 1a64B1 ASP 71 HB3 0.02 -0.03 0.06 -0.04 2.70 2.71 1a64B1 ASP 72 H 0.06 0.54 -0.43 -0.55 8.40 8.03 1a64B1 ASP 72 HA 0.18 0.17 0.73 -0.75 4.63 4.95 1a64B1 ASP 72 HB2 0.06 0.04 0.11 -0.04 2.71 2.87 1a64B1 ASP 72 HB3 0.15 -0.00 0.09 -0.04 2.70 2.89 1a64B1 SER 73 H 0.08 0.24 -0.18 -0.55 8.46 8.05 1a64B1 SER 73 HA 0.15 0.13 0.54 -0.75 4.49 4.56 1a64B1 SER 73 HB2 0.06 0.04 0.20 -0.04 3.95 4.21 1a64B1 SER 73 HB3 0.06 -0.10 0.12 -0.04 3.93 3.96 1a64B1 GLY 74 H 0.13 0.55 0.35 -0.55 8.43 8.91 1a64B1 GLY 74 HA2 0.03 -0.04 0.32 -0.51 4.01 3.81 1a64B1 GLY 74 HA3 -0.01 0.22 0.76 -0.51 4.01 4.47 1a64B1 THR 75 H -0.03 0.17 0.14 -0.55 8.28 8.01 1a64B1 THR 75 HA 0.10 0.14 0.77 -0.75 4.39 4.64 1a64B1 THR 75 HB -0.02 0.01 0.11 -0.04 4.32 4.39 1a64B1 THR 75 HG23 0.03 -0.01 -0.23 -0.04 1.22 0.97 1a64B1 TYR 76 H 0.25 0.55 0.34 -0.55 8.29 8.88 1a64B1 TYR 76 HA 0.01 0.15 0.85 -0.75 4.56 4.81 1a64B1 TYR 76 HB2 0.02 0.03 0.21 -0.04 3.06 3.28 1a64B1 TYR 76 HB3 0.01 0.00 0.00 -0.04 2.98 2.96 1a64B1 TYR 76 HD2 0.02 0.03 -0.05 -0.04 7.15 7.11 1a64B1 TYR 76 HE2 0.06 0.08 -0.05 -0.04 6.85 6.90 1a64B1 ASN 77 H 0.05 0.21 0.14 -0.55 8.53 8.39 1a64B1 ASN 77 HA 0.05 0.27 1.14 -0.75 4.76 5.46 1a64B1 ASN 77 HB2 0.01 -0.02 0.11 -0.04 2.88 2.93 1a64B1 ASN 77 HB3 0.02 0.05 -0.11 -0.04 2.79 2.71 1a64B1 ASN 77 HD21 -0.01 -0.01 -0.11 -0.04 7.03 6.86 1a64B1 ASN 77 HD22 -0.02 0.01 -0.04 -0.04 7.74 7.66 1a64B1 VAL 78 H 0.03 0.67 0.32 -0.55 8.24 8.71 1a64B1 VAL 78 HA 0.04 0.18 0.92 -0.75 4.13 4.51 1a64B1 VAL 78 HB 0.04 -0.01 -0.03 -0.04 2.12 2.07 1a64B1 VAL 78 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.91 1a64B1 VAL 78 HG23 0.02 0.02 -0.06 -0.04 0.95 0.88 1a64B1 THR 79 H 0.03 0.29 0.15 -0.55 8.28 8.21 1a64B1 THR 79 HA -0.08 0.28 0.87 -0.75 4.39 4.70 1a64B1 THR 79 HB 0.10 -0.02 0.07 -0.04 4.32 4.44 1a64B1 THR 79 HG23 -0.30 0.02 -0.03 -0.04 1.22 0.87 1a64B1 VAL 80 H -0.18 0.50 0.24 -0.55 8.24 8.25 1a64B1 VAL 80 HA 0.02 0.17 0.86 -0.75 4.13 4.42 1a64B1 VAL 80 HB -0.07 -0.08 0.05 -0.04 2.12 1.98 1a64B1 VAL 80 HG13 -0.00 0.00 -0.14 -0.04 0.97 0.79 1a64B1 VAL 80 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.75 1a64B1 TYR 81 H 0.17 0.29 0.19 -0.55 8.29 8.39 1a64B1 TYR 81 HA 0.00 0.17 0.90 -0.75 4.56 4.89 1a64B1 TYR 81 HB2 0.00 0.03 0.03 -0.04 3.06 3.08 1a64B1 TYR 81 HB3 0.00 -0.04 -0.15 -0.04 2.98 2.75 1a64B1 TYR 81 HD2 -0.00 0.06 -0.29 -0.04 7.15 6.88 1a64B1 TYR 81 HE2 -0.01 0.02 -0.09 -0.04 6.85 6.73 1a64B1 SER 82 H 0.08 0.53 0.22 -0.55 8.46 8.74 1a64B1 SER 82 HA 0.05 0.17 0.58 -0.75 4.49 4.53 1a64B1 SER 82 HB2 0.03 -0.06 0.20 -0.04 3.95 4.08 1a64B1 SER 82 HB3 0.02 0.10 0.13 -0.04 3.93 4.14 1a64B1 THR 83 H 0.04 0.16 0.16 -0.55 8.28 8.09 1a64B1 THR 83 HA 0.04 0.19 0.41 -0.75 4.39 4.27 1a64B1 THR 83 HB 0.03 0.06 0.14 -0.04 4.32 4.50 1a64B1 THR 83 HG23 0.02 -0.00 0.09 -0.04 1.22 1.29 1a64B1 ASN 84 H 0.04 -0.01 -0.40 -0.55 8.53 7.61 1a64B1 ASN 84 HA 0.02 0.24 0.79 -0.75 4.76 5.06 1a64B1 ASN 84 HB2 0.02 0.05 0.15 -0.04 2.88 3.06 1a64B1 ASN 84 HB3 0.02 0.03 0.01 -0.04 2.79 2.81 1a64B1 ASN 84 HD21 0.02 0.00 -0.02 -0.04 7.03 6.99 1a64B1 ASN 84 HD22 0.02 0.05 -0.02 -0.04 7.74 7.75 1a64B1 GLY 85 H 0.06 0.40 -0.39 -0.55 8.43 7.95 1a64B1 GLY 85 HA2 0.11 0.11 0.22 -0.51 4.01 3.94 1a64B1 GLY 85 HA3 0.03 0.07 0.22 -0.51 4.01 3.82 1a64B1 THR 86 H 0.08 -0.09 -0.25 -0.55 8.28 7.48 1a64B1 THR 86 HA 0.10 0.24 0.89 -0.75 4.39 4.87 1a64B1 THR 86 HB 0.04 0.07 0.05 -0.04 4.32 4.44 1a64B1 THR 86 HG23 0.03 -0.00 -0.06 -0.04 1.22 1.15 1a64B1 ARG 87 H 0.06 0.19 0.12 -0.55 8.46 8.28 1a64B1 ARG 87 HA -0.50 0.17 0.70 -0.75 4.34 3.96 1a64B1 ARG 87 HB2 -0.09 0.02 0.13 -0.04 1.90 1.92 1a64B1 ARG 87 HB3 -0.10 -0.02 0.21 -0.04 1.80 1.84 1a64B1 ARG 87 HG2 -0.28 -0.04 -0.14 -0.04 1.67 1.17 1a64B1 ARG 87 HG3 -0.93 0.05 0.00 -0.04 1.67 0.75 1a64B1 ARG 87 HD2 -0.13 0.00 -0.02 -0.04 3.22 3.04 1a64B1 ARG 87 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 1a64B1 ILE 88 H -0.15 0.32 0.35 -0.55 8.25 8.22 1a64B1 ILE 88 HA -0.06 0.15 0.72 -0.75 4.18 4.24 1a64B1 ILE 88 HB -0.03 -0.01 0.10 -0.04 1.89 1.91 1a64B1 ILE 88 HG12 -0.03 -0.06 -0.18 -0.04 1.49 1.18 1a64B1 ILE 88 HG13 -0.08 0.09 -0.15 -0.04 1.21 1.03 1a64B1 ILE 88 HG23 -0.01 0.04 -0.02 -0.04 0.93 0.90 1a64B1 ILE 88 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.65 1a64B1 LEU 89 H -0.18 0.34 0.04 -0.55 8.37 8.03 1a64B1 LEU 89 HA -0.06 0.13 0.63 -0.75 4.35 4.30 1a64B1 LEU 89 HB2 -0.05 0.12 -0.19 -0.04 1.64 1.48 1a64B1 LEU 89 HB3 -0.07 -0.13 0.02 -0.04 1.64 1.41 1a64B1 LEU 89 HG -0.03 0.00 -0.12 -0.04 1.64 1.45 1a64B1 LEU 89 HD13 -0.03 -0.03 -0.31 -0.04 0.93 0.53 1a64B1 LEU 89 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 1a64B1 ASP 90 H -0.05 0.22 -0.00 -0.55 8.40 8.02 1a64B1 ASP 90 HA -0.05 0.32 0.86 -0.75 4.63 5.00 1a64B1 ASP 90 HB2 -0.08 0.03 -0.14 -0.04 2.71 2.47 1a64B1 ASP 90 HB3 -0.04 -0.03 0.12 -0.04 2.70 2.70 1a64B1 LYS 91 H -0.01 0.55 0.28 -0.55 8.42 8.69 1a64B1 LYS 91 HA -0.00 0.20 1.03 -0.75 4.32 4.79 1a64B1 LYS 91 HB2 0.00 -0.02 0.01 -0.04 1.87 1.82 1a64B1 LYS 91 HB3 0.00 0.04 0.04 -0.04 1.79 1.83 1a64B1 LYS 91 HG2 -0.01 -0.15 -0.28 -0.04 1.46 0.97 1a64B1 LYS 91 HG3 -0.01 0.02 -0.06 -0.04 1.46 1.37 1a64B1 LYS 91 HD2 -0.00 0.01 0.03 -0.04 1.69 1.68 1a64B1 LYS 91 HD3 -0.01 0.13 0.03 -0.04 1.68 1.79 1a64B1 LYS 91 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 1a64B1 LYS 91 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1a64B1 ALA 92 H 0.01 0.21 0.20 -0.55 8.40 8.28 1a64B1 ALA 92 HA 0.04 0.31 1.01 -0.75 4.34 4.94 1a64B1 ALA 92 HB3 0.02 -0.00 -0.00 -0.04 1.41 1.38 1a64B1 LEU 93 H 0.08 0.73 0.31 -0.55 8.37 8.95 1a64B1 LEU 93 HA 0.03 0.15 0.97 -0.75 4.35 4.75 1a64B1 LEU 93 HB2 0.06 0.00 0.19 -0.04 1.64 1.85 1a64B1 LEU 93 HB3 0.02 0.03 -0.02 -0.04 1.64 1.63 1a64B1 LEU 93 HG 0.03 -0.04 -0.27 -0.04 1.64 1.31 1a64B1 LEU 93 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.85 1a64B1 LEU 93 HD23 0.01 0.04 -0.01 -0.04 0.89 0.89 1a64B1 ASP 94 H 0.04 0.18 0.07 -0.55 8.40 8.15 1a64B1 ASP 94 HA 0.08 0.11 0.64 -0.75 4.63 4.71 1a64B1 ASP 94 HB2 0.03 -0.01 0.15 -0.04 2.71 2.84 1a64B1 ASP 94 HB3 0.04 0.02 -0.03 -0.04 2.70 2.69 1a64B1 LEU 95 H 0.17 0.69 0.41 -0.55 8.37 9.09 1a64B1 LEU 95 HA 0.04 0.08 0.80 -0.75 4.35 4.51 1a64B1 LEU 95 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.65 1a64B1 LEU 95 HB3 0.24 0.11 0.26 -0.04 1.64 2.21 1a64B1 LEU 95 HG 0.06 -0.08 -0.44 -0.04 1.64 1.14 1a64B1 LEU 95 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 1a64B1 LEU 95 HD23 -0.03 0.07 -0.05 -0.04 0.89 0.85 1a64B1 ARG 96 H 0.03 0.24 0.20 -0.55 8.46 8.38 1a64B1 ARG 96 HA 0.04 0.10 0.79 -0.75 4.34 4.52 1a64B1 ARG 96 HB2 0.02 -0.00 0.07 -0.04 1.90 1.95 1a64B1 ARG 96 HB3 0.02 0.01 0.00 -0.04 1.80 1.79 1a64B1 ARG 96 HG2 0.03 0.00 -0.31 -0.04 1.67 1.35 1a64B1 ARG 96 HG3 0.02 0.11 -0.09 -0.04 1.67 1.67 1a64B1 ARG 96 HD2 0.02 -0.00 -0.05 -0.04 3.22 3.14 1a64B1 ARG 96 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1a64B1 ILE 97 H 0.03 0.20 0.10 -0.55 8.25 8.02 1a64B1 ILE 97 HA 0.01 0.18 0.99 -0.75 4.18 4.61 1a64B1 ILE 97 HB 0.02 -0.01 0.00 -0.04 1.89 1.86 1a64B1 ILE 97 HG12 0.02 0.04 -0.18 -0.04 1.49 1.33 1a64B1 ILE 97 HG13 0.04 -0.04 -0.48 -0.04 1.21 0.69 1a64B1 ILE 97 HG23 0.01 -0.00 -0.32 -0.04 0.93 0.57 1a64B1 ILE 97 HD13 0.04 -0.01 -0.21 -0.04 0.88 0.66 1a64B1 LEU 98 H 0.01 0.17 0.07 -0.55 8.37 8.06 1a64B1 LEU 98 HA 0.01 0.07 0.55 -0.75 4.35 4.22 1a64B1 LEU 98 HB2 0.00 0.01 0.07 -0.04 1.64 1.68 1a64B1 LEU 98 HB3 0.00 -0.00 0.11 -0.04 1.64 1.71 1a64B1 LEU 98 HG 0.00 0.04 0.03 -0.04 1.64 1.67 1a64B1 LEU 98 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 1a64B1 LEU 98 HD23 0.00 -0.02 -0.15 -0.04 0.89 0.69 1a64B1 GLU 99 H 0.01 0.25 0.10 -0.55 8.60 8.41 1a64B1 GLU 99 HA 0.00 0.23 0.64 -0.75 4.29 4.41 1a64B1 GLU 99 HB2 0.01 0.04 0.05 -0.04 2.09 2.15 1a64B1 GLU 99 HB3 0.00 0.01 0.07 -0.04 1.99 2.03 1a64B1 GLU 99 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 1a64B1 GLU 99 HG3 0.01 0.03 -0.13 -0.04 2.34 2.21