============================================================================= 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. TYR 11 0.840 0.785 3.926 -12.493 -99.200 -91.000 HIS 14 0.900 -5.850 2.021 -3.469 -99.200 -91.000 PHE 23 1.000 -0.863 7.875 -1.676 -99.200 -91.000 TYR 27 0.840 7.653 2.505 -13.387 -99.200 -91.000 PHE 31 1.000 15.107 7.779 -15.737 -99.200 -91.000 HIS 32 0.900 22.248 5.179 -18.124 -99.200 -91.000 HIS 52 0.900 12.604 11.526 -5.655 -99.200 -91.000 PHE 57 1.000 21.246 -0.055 -11.536 -99.200 -91.000 TRP 61 1.040 23.973 -2.374 -17.071 -99.200 -91.000 TRP6 61 1.020 24.871 -2.809 -14.932 -99.200 -91.000 PHE 63 1.000 20.247 5.129 -13.700 -99.200 -91.000 TYR 64 0.840 13.148 0.621 -11.422 -99.200 -91.000 TYR 67 0.840 9.722 11.890 -9.622 -99.200 -91.000 TYR 68 0.840 5.256 8.336 -3.624 -99.200 -91.000 PHE 71 1.000 -5.366 11.698 -7.634 -99.200 -91.000 TYR 79 0.840 -5.337 15.933 -10.362 -99.200 -91.000 HIS 85 0.900 16.602 11.556 -19.907 -99.200 -91.000 TRP 96 1.040 -5.331 9.731 -14.002 -99.200 -91.000 TRP6 96 1.020 -7.175 10.504 -12.739 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x4nB1 MET 0 HA -0.02 -0.12 0.20 -0.75 4.52 3.82 2x4nB1 MET 0 HB2 -0.00 -0.04 0.04 -0.04 2.15 2.10 2x4nB1 MET 0 HB3 0.01 0.04 -0.06 -0.04 2.03 1.98 2x4nB1 MET 0 HG2 -0.01 -0.01 0.03 -0.04 2.63 2.59 2x4nB1 MET 0 HG3 -0.02 -0.04 0.04 -0.04 2.56 2.50 2x4nB1 MET 0 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 2x4nB1 ILE 1 H -0.05 0.01 0.07 -0.55 8.25 7.72 2x4nB1 ILE 1 HA -0.02 0.04 0.36 -0.75 4.18 3.81 2x4nB1 ILE 1 HB -0.16 -0.05 0.09 -0.04 1.89 1.73 2x4nB1 ILE 1 HG12 -0.06 0.03 0.03 -0.04 1.49 1.45 2x4nB1 ILE 1 HG13 -0.07 -0.02 0.04 -0.04 1.21 1.12 2x4nB1 ILE 1 HG23 -0.15 -0.01 -0.23 -0.04 0.93 0.50 2x4nB1 ILE 1 HD13 -0.12 -0.00 -0.01 -0.04 0.88 0.71 2x4nB1 GLN 2 H 0.03 0.24 0.19 -0.55 8.47 8.38 2x4nB1 GLN 2 HA 0.16 0.17 0.46 -0.75 4.36 4.40 2x4nB1 GLN 2 HB2 0.06 -0.03 0.05 -0.04 2.15 2.19 2x4nB1 GLN 2 HB3 0.13 -0.04 -0.01 -0.04 2.02 2.05 2x4nB1 GLN 2 HG2 0.09 -0.02 0.09 -0.04 2.40 2.52 2x4nB1 GLN 2 HG3 0.05 0.22 -0.39 -0.04 2.39 2.23 2x4nB1 GLN 2 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 2x4nB1 GLN 2 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.62 2x4nB1 ARG 3 H 0.27 0.58 0.32 -0.55 8.46 9.08 2x4nB1 ARG 3 HA 0.10 0.15 0.99 -0.75 4.34 4.82 2x4nB1 ARG 3 HB2 0.16 -0.14 -0.01 -0.04 1.90 1.87 2x4nB1 ARG 3 HB3 0.09 0.18 0.10 -0.04 1.80 2.13 2x4nB1 ARG 3 HG2 0.05 0.08 -0.13 -0.04 1.67 1.63 2x4nB1 ARG 3 HG3 0.07 -0.13 -0.44 -0.04 1.67 1.13 2x4nB1 ARG 3 HD2 0.07 -0.04 -0.22 -0.04 3.22 2.98 2x4nB1 ARG 3 HD3 0.04 0.01 -0.06 -0.04 3.22 3.17 2x4nB1 THR 4 H 0.07 0.13 0.14 -0.55 8.28 8.07 2x4nB1 THR 4 HA 0.03 0.06 0.56 -0.75 4.39 4.29 2x4nB1 THR 4 HB 0.04 -0.02 0.04 -0.04 4.32 4.33 2x4nB1 THR 4 HG23 0.03 0.04 -0.07 -0.04 1.22 1.17 2x4nB1 PRO 5 HA 0.10 0.17 0.31 -0.51 4.44 4.52 2x4nB1 PRO 5 HB2 -0.11 0.06 -0.15 -0.04 2.28 2.04 2x4nB1 PRO 5 HB3 -0.25 -0.02 -0.00 -0.04 2.02 1.70 2x4nB1 PRO 5 HG2 -0.10 0.02 -0.02 -0.04 2.03 1.88 2x4nB1 PRO 5 HG3 -0.30 0.02 -0.06 -0.04 2.03 1.64 2x4nB1 PRO 5 HD2 -0.10 0.03 0.16 -0.04 3.68 3.73 2x4nB1 PRO 5 HD3 -0.60 0.17 0.14 -0.04 3.65 3.32 2x4nB1 LYS 6 H 0.06 0.49 0.17 -0.55 8.42 8.59 2x4nB1 LYS 6 HA 0.03 0.15 0.78 -0.75 4.32 4.52 2x4nB1 LYS 6 HB2 0.03 -0.11 0.11 -0.04 1.87 1.85 2x4nB1 LYS 6 HB3 0.05 0.03 0.01 -0.04 1.79 1.83 2x4nB1 LYS 6 HG2 0.03 0.03 0.02 -0.04 1.46 1.51 2x4nB1 LYS 6 HG3 0.04 0.09 -0.05 -0.04 1.46 1.50 2x4nB1 LYS 6 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 2x4nB1 LYS 6 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 2x4nB1 LYS 6 HE2 0.04 -0.11 0.02 -0.04 2.99 2.90 2x4nB1 LYS 6 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.94 2x4nB1 ILE 7 H 0.05 0.22 0.13 -0.55 8.25 8.09 2x4nB1 ILE 7 HA 0.06 0.40 1.07 -0.75 4.18 4.96 2x4nB1 ILE 7 HB 0.05 -0.02 -0.03 -0.04 1.89 1.84 2x4nB1 ILE 7 HG12 -0.02 0.04 -0.35 -0.04 1.49 1.12 2x4nB1 ILE 7 HG13 0.00 -0.05 -0.59 -0.04 1.21 0.53 2x4nB1 ILE 7 HG23 0.05 -0.00 -0.20 -0.04 0.93 0.74 2x4nB1 ILE 7 HD13 -0.01 0.00 -0.16 -0.04 0.88 0.66 2x4nB1 GLN 8 H 0.20 0.45 0.22 -0.55 8.47 8.79 2x4nB1 GLN 8 HA 0.19 0.14 0.76 -0.75 4.36 4.70 2x4nB1 GLN 8 HB2 0.43 -0.06 0.06 -0.04 2.15 2.54 2x4nB1 GLN 8 HB3 0.28 0.03 -0.07 -0.04 2.02 2.22 2x4nB1 GLN 8 HG2 0.13 0.13 -0.01 -0.04 2.40 2.59 2x4nB1 GLN 8 HG3 0.18 -0.04 -0.37 -0.04 2.39 2.12 2x4nB1 GLN 8 HE21 0.03 -0.01 -0.08 -0.04 6.97 6.88 2x4nB1 GLN 8 HE22 0.21 -0.03 -0.14 -0.04 7.69 7.70 2x4nB1 VAL 9 H 0.25 0.22 0.11 -0.55 8.24 8.27 2x4nB1 VAL 9 HA 0.11 0.39 1.07 -0.75 4.13 4.95 2x4nB1 VAL 9 HB 0.28 0.01 0.04 -0.04 2.12 2.41 2x4nB1 VAL 9 HG13 0.14 -0.00 -0.15 -0.04 0.97 0.92 2x4nB1 VAL 9 HG23 0.12 0.06 -0.16 -0.04 0.95 0.93 2x4nB1 TYR 10 H -0.18 0.54 0.30 -0.55 8.29 8.40 2x4nB1 TYR 10 HA 0.42 0.08 0.64 -0.75 4.56 4.95 2x4nB1 TYR 10 HB2 0.16 0.07 0.04 -0.04 3.06 3.28 2x4nB1 TYR 10 HB3 0.17 0.10 -0.25 -0.04 2.98 2.95 2x4nB1 TYR 10 HD2 0.08 0.05 -0.54 -0.04 7.15 6.70 2x4nB1 TYR 10 HE2 0.06 -0.02 -0.13 -0.04 6.85 6.72 2x4nB1 SER 11 H 0.42 0.19 0.16 -0.55 8.46 8.68 2x4nB1 SER 11 HA -0.02 0.31 1.19 -0.75 4.49 5.22 2x4nB1 SER 11 HB2 0.22 -0.07 0.12 -0.04 3.95 4.18 2x4nB1 SER 11 HB3 0.14 -0.07 0.03 -0.04 3.93 3.98 2x4nB1 ARG 12 H 0.10 0.35 0.30 -0.55 8.46 8.66 2x4nB1 ARG 12 HA -0.01 0.05 0.42 -0.75 4.34 4.05 2x4nB1 ARG 12 HB2 -0.00 -0.01 0.16 -0.04 1.90 2.00 2x4nB1 ARG 12 HB3 -0.01 -0.11 0.16 -0.04 1.80 1.80 2x4nB1 ARG 12 HG2 -0.70 0.04 -0.15 -0.04 1.67 0.82 2x4nB1 ARG 12 HG3 -0.23 0.01 0.03 -0.04 1.67 1.44 2x4nB1 ARG 12 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 2x4nB1 ARG 12 HD3 -0.20 0.01 -0.04 -0.04 3.22 2.95 2x4nB1 HIS 13 H 0.17 0.00 -0.06 -0.55 8.41 7.97 2x4nB1 HIS 13 HA 0.08 0.22 0.84 -0.75 4.63 5.02 2x4nB1 HIS 13 HB2 0.06 0.01 -0.02 -0.04 3.26 3.28 2x4nB1 HIS 13 HB3 0.05 0.07 0.08 -0.04 3.20 3.36 2x4nB1 HIS 13 HD2 0.13 -0.11 0.05 -0.04 6.97 6.99 2x4nB1 HIS 13 HE1 0.02 -0.00 -0.04 -0.04 7.75 7.69 2x4nB1 PRO 14 HA 0.16 0.02 0.50 -0.51 4.44 4.61 2x4nB1 PRO 14 HB2 0.09 0.00 0.01 -0.04 2.28 2.33 2x4nB1 PRO 14 HB3 0.08 0.05 0.06 -0.04 2.02 2.17 2x4nB1 PRO 14 HG2 0.08 0.02 0.08 -0.04 2.03 2.17 2x4nB1 PRO 14 HG3 0.08 0.06 0.09 -0.04 2.03 2.22 2x4nB1 PRO 14 HD2 0.17 0.07 0.20 -0.04 3.68 4.08 2x4nB1 PRO 14 HD3 0.12 0.18 0.16 -0.04 3.65 4.07 2x4nB1 ALA 15 H 0.21 0.10 0.18 -0.55 8.40 8.35 2x4nB1 ALA 15 HA 0.16 0.08 0.46 -0.75 4.34 4.28 2x4nB1 ALA 15 HB3 0.44 -0.01 0.07 -0.04 1.41 1.87 2x4nB1 GLU 16 H 0.04 0.28 0.16 -0.55 8.60 8.53 2x4nB1 GLU 16 HA 0.04 0.12 0.77 -0.75 4.29 4.47 2x4nB1 GLU 16 HB2 -0.00 -0.02 -0.02 -0.04 2.09 2.01 2x4nB1 GLU 16 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 2x4nB1 GLU 16 HG2 0.04 0.03 -0.29 -0.04 2.34 2.07 2x4nB1 GLU 16 HG3 0.04 0.16 -0.22 -0.04 2.34 2.28 2x4nB1 ASN 17 H 0.03 0.12 0.02 -0.55 8.53 8.15 2x4nB1 ASN 17 HA 0.02 0.17 0.31 -0.75 4.76 4.50 2x4nB1 ASN 17 HB2 0.02 0.00 0.07 -0.04 2.88 2.93 2x4nB1 ASN 17 HB3 0.02 -0.02 -0.03 -0.04 2.79 2.73 2x4nB1 ASN 17 HD21 0.04 0.06 -0.15 -0.04 7.03 6.93 2x4nB1 ASN 17 HD22 0.03 0.00 -0.06 -0.04 7.74 7.67 2x4nB1 GLY 18 H -0.02 0.54 0.27 -0.55 8.43 8.67 2x4nB1 GLY 18 HA2 -0.02 -0.03 0.33 -0.51 4.01 3.78 2x4nB1 GLY 18 HA3 -0.01 0.06 0.45 -0.51 4.01 4.00 2x4nB1 LYS 19 H -0.06 0.39 -0.12 -0.55 8.42 8.07 2x4nB1 LYS 19 HA -0.06 0.13 0.95 -0.75 4.32 4.59 2x4nB1 LYS 19 HB2 -0.05 0.06 0.02 -0.04 1.87 1.85 2x4nB1 LYS 19 HB3 -0.06 -0.00 0.08 -0.04 1.79 1.76 2x4nB1 LYS 19 HG2 -0.04 0.01 -0.08 -0.04 1.46 1.31 2x4nB1 LYS 19 HG3 -0.03 0.03 -0.47 -0.04 1.46 0.95 2x4nB1 LYS 19 HD2 -0.02 -0.03 -0.10 -0.04 1.69 1.51 2x4nB1 LYS 19 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 2x4nB1 LYS 19 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.88 2x4nB1 LYS 19 HE3 -0.01 0.03 -0.08 -0.04 2.99 2.89 2x4nB1 SER 20 H -0.09 0.11 0.17 -0.55 8.46 8.10 2x4nB1 SER 20 HA -0.19 0.12 0.61 -0.75 4.49 4.28 2x4nB1 SER 20 HB2 -0.13 0.01 0.04 -0.04 3.95 3.83 2x4nB1 SER 20 HB3 -0.09 -0.01 0.07 -0.04 3.93 3.86 2x4nB1 ASN 21 H -0.26 0.54 0.46 -0.55 8.53 8.73 2x4nB1 ASN 21 HA 0.14 0.10 0.75 -0.75 4.76 5.00 2x4nB1 ASN 21 HB2 -0.18 0.09 -0.27 -0.04 2.88 2.49 2x4nB1 ASN 21 HB3 -0.24 -0.00 -0.05 -0.04 2.79 2.45 2x4nB1 ASN 21 HD21 0.22 0.32 -0.22 -0.04 7.03 7.31 2x4nB1 ASN 21 HD22 0.07 -0.01 -0.17 -0.04 7.74 7.59 2x4nB1 PHE 22 H 0.34 0.09 0.25 -0.55 8.34 8.47 2x4nB1 PHE 22 HA 0.16 0.31 1.02 -0.75 4.62 5.36 2x4nB1 PHE 22 HB2 0.00 -0.09 0.13 -0.04 3.15 3.15 2x4nB1 PHE 22 HB3 -0.01 0.05 -0.08 -0.04 3.06 2.97 2x4nB1 PHE 22 HD2 0.11 -0.06 -0.22 -0.04 7.28 7.07 2x4nB1 PHE 22 HE2 0.09 0.01 -0.10 -0.04 7.38 7.34 2x4nB1 PHE 22 HZ 0.03 0.01 -0.05 -0.04 7.32 7.27 2x4nB1 LEU 23 H -0.20 0.67 0.27 -0.55 8.37 8.57 2x4nB1 LEU 23 HA -0.57 0.12 0.86 -0.75 4.35 4.00 2x4nB1 LEU 23 HB2 -2.44 -0.03 -0.03 -0.04 1.64 -0.91 2x4nB1 LEU 23 HB3 -0.79 0.02 0.10 -0.04 1.64 0.93 2x4nB1 LEU 23 HG -0.48 0.07 -0.34 -0.04 1.64 0.85 2x4nB1 LEU 23 HD13 -1.01 -0.00 -0.10 -0.04 0.93 -0.22 2x4nB1 LEU 23 HD23 -0.62 -0.02 -0.11 -0.04 0.89 0.10 2x4nB1 ASN 24 H -0.40 0.71 0.41 -0.55 8.53 8.71 2x4nB1 ASN 24 HA -0.10 0.27 1.06 -0.75 4.76 5.24 2x4nB1 ASN 24 HB2 -1.13 0.17 0.10 -0.04 2.88 1.98 2x4nB1 ASN 24 HB3 -0.66 -0.04 -0.03 -0.04 2.79 2.01 2x4nB1 ASN 24 HD21 -0.09 -0.05 -0.10 -0.04 7.03 6.75 2x4nB1 ASN 24 HD22 -0.21 0.05 -0.23 -0.04 7.74 7.32 2x4nB1 CYS 25 H 0.05 0.85 0.34 -0.55 8.50 9.19 2x4nB1 CYS 25 HA 0.04 0.33 0.81 -0.75 4.58 5.00 2x4nB1 CYS 25 HB2 -0.01 -0.01 -0.07 -0.04 2.97 2.84 2x4nB1 CYS 25 HB3 0.08 -0.07 0.14 -0.04 2.97 3.07 2x4nB1 TYR 26 H 0.35 0.56 0.20 -0.55 8.29 8.85 2x4nB1 TYR 26 HA 0.22 0.22 0.96 -0.75 4.56 5.21 2x4nB1 TYR 26 HB2 0.40 -0.02 0.05 -0.04 3.06 3.45 2x4nB1 TYR 26 HB3 0.31 -0.04 0.13 -0.04 2.98 3.33 2x4nB1 TYR 26 HD2 0.16 0.02 -0.13 -0.04 7.15 7.16 2x4nB1 TYR 26 HE2 0.12 -0.03 -0.16 -0.04 6.85 6.74 2x4nB1 VAL 27 H 0.10 0.63 0.39 -0.55 8.24 8.82 2x4nB1 VAL 27 HA -0.03 0.53 1.13 -0.75 4.13 5.00 2x4nB1 VAL 27 HB -0.11 -0.00 0.00 -0.04 2.12 1.97 2x4nB1 VAL 27 HG13 -0.05 0.00 -0.21 -0.04 0.97 0.67 2x4nB1 VAL 27 HG23 0.14 0.00 0.02 -0.04 0.95 1.08 2x4nB1 SER 28 H 0.03 0.47 0.18 -0.55 8.46 8.59 2x4nB1 SER 28 HA 0.16 0.35 0.86 -0.75 4.49 5.11 2x4nB1 SER 28 HB2 -0.03 0.01 -0.00 -0.04 3.95 3.89 2x4nB1 SER 28 HB3 -0.56 0.04 -0.27 -0.04 3.93 3.11 2x4nB1 PHE 30 H -0.10 0.26 0.11 -0.55 8.34 8.06 2x4nB1 PHE 30 HA 0.01 0.31 0.62 -0.75 4.62 4.81 2x4nB1 PHE 30 HB2 -0.44 0.10 0.02 -0.04 3.15 2.80 2x4nB1 PHE 30 HB3 -0.19 -0.05 -0.12 -0.04 3.06 2.65 2x4nB1 PHE 30 HD2 0.09 0.11 -0.22 -0.04 7.28 7.21 2x4nB1 PHE 30 HE2 0.04 0.06 -0.23 -0.04 7.38 7.21 2x4nB1 PHE 30 HZ 0.04 -0.00 -0.21 -0.04 7.32 7.11 2x4nB1 HIS 31 H 0.39 0.51 0.25 -0.55 8.41 9.02 2x4nB1 HIS 31 HA 0.39 -0.04 0.40 -0.75 4.63 4.63 2x4nB1 HIS 31 HB2 0.04 -0.01 -0.44 -0.04 3.26 2.82 2x4nB1 HIS 31 HB3 0.10 -0.02 -0.16 -0.04 3.20 3.09 2x4nB1 HIS 31 HD2 -0.31 0.04 -0.14 -0.04 6.97 6.51 2x4nB1 HIS 31 HE1 0.03 -0.04 0.01 -0.04 7.75 7.72 2x4nB1 PRO 32 HA 0.13 0.12 0.34 -0.51 4.44 4.51 2x4nB1 PRO 32 HB2 0.09 -0.16 0.13 -0.04 2.28 2.29 2x4nB1 PRO 32 HB3 0.19 0.11 0.15 -0.04 2.02 2.42 2x4nB1 PRO 32 HG2 0.02 -0.02 0.03 -0.04 2.03 2.02 2x4nB1 PRO 32 HG3 0.05 0.08 0.11 -0.04 2.03 2.23 2x4nB1 PRO 32 HD2 0.11 0.12 0.65 -0.04 3.68 4.52 2x4nB1 PRO 32 HD3 0.19 0.25 0.11 -0.04 3.65 4.16 2x4nB1 SER 33 H -0.04 0.14 0.11 -0.55 8.46 8.13 2x4nB1 SER 33 HA 0.21 0.16 0.23 -0.75 4.49 4.35 2x4nB1 SER 33 HB2 -0.40 0.02 0.04 -0.04 3.95 3.57 2x4nB1 SER 33 HB3 -1.69 0.05 0.04 -0.04 3.93 2.30 2x4nB1 ASP 34 H 0.02 -0.01 -0.16 -0.55 8.40 7.71 2x4nB1 ASP 34 HA -0.02 0.00 0.41 -0.75 4.63 4.27 2x4nB1 ASP 34 HB2 -0.06 -0.02 0.10 -0.04 2.71 2.69 2x4nB1 ASP 34 HB3 -0.05 0.00 -0.01 -0.04 2.70 2.60 2x4nB1 ILE 35 H -0.02 0.25 0.32 -0.55 8.25 8.25 2x4nB1 ILE 35 HA -0.02 0.18 0.85 -0.75 4.18 4.44 2x4nB1 ILE 35 HB -0.28 0.06 -0.26 -0.04 1.89 1.37 2x4nB1 ILE 35 HG12 -0.29 -0.05 -0.17 -0.04 1.49 0.94 2x4nB1 ILE 35 HG13 -0.14 0.27 0.22 -0.04 1.21 1.53 2x4nB1 ILE 35 HG23 -0.17 0.00 -0.07 -0.04 0.93 0.65 2x4nB1 ILE 35 HD13 -0.83 -0.02 -0.10 -0.04 0.88 -0.12 2x4nB1 GLU 36 H -0.10 0.65 0.27 -0.55 8.60 8.88 2x4nB1 GLU 36 HA -0.11 0.14 0.94 -0.75 4.29 4.50 2x4nB1 GLU 36 HB2 -0.07 -0.07 0.12 -0.04 2.09 2.03 2x4nB1 GLU 36 HB3 -0.07 0.04 -0.01 -0.04 1.99 1.90 2x4nB1 GLU 36 HG2 -0.05 0.03 -0.09 -0.04 2.34 2.19 2x4nB1 GLU 36 HG3 -0.06 0.00 -0.51 -0.04 2.34 1.73 2x4nB1 VAL 37 H -0.27 0.25 0.16 -0.55 8.24 7.82 2x4nB1 VAL 37 HA -0.27 0.37 1.17 -0.75 4.13 4.65 2x4nB1 VAL 37 HB -1.52 -0.02 0.02 -0.04 2.12 0.55 2x4nB1 VAL 37 HG13 -0.54 -0.00 -0.21 -0.04 0.97 0.18 2x4nB1 VAL 37 HG23 -0.38 -0.01 -0.25 -0.04 0.95 0.27 2x4nB1 ASP 38 H -0.17 0.70 0.34 -0.55 8.40 8.73 2x4nB1 ASP 38 HA -0.11 0.16 0.80 -0.75 4.63 4.73 2x4nB1 ASP 38 HB2 -0.06 -0.08 -0.07 -0.04 2.71 2.46 2x4nB1 ASP 38 HB3 -0.05 0.03 0.07 -0.04 2.70 2.71 2x4nB1 LEU 39 H -0.05 0.20 0.17 -0.55 8.37 8.15 2x4nB1 LEU 39 HA -0.04 0.27 1.03 -0.75 4.35 4.87 2x4nB1 LEU 39 HB2 -0.04 -0.03 0.03 -0.04 1.64 1.56 2x4nB1 LEU 39 HB3 -0.06 0.02 -0.01 -0.04 1.64 1.54 2x4nB1 LEU 39 HG -0.04 -0.06 -0.22 -0.04 1.64 1.29 2x4nB1 LEU 39 HD13 -0.08 0.01 -0.23 -0.04 0.93 0.59 2x4nB1 LEU 39 HD23 -0.07 0.02 -0.16 -0.04 0.89 0.63 2x4nB1 LEU 40 H 0.03 0.53 0.28 -0.55 8.37 8.66 2x4nB1 LEU 40 HA 0.01 0.46 0.97 -0.75 4.35 5.03 2x4nB1 LEU 40 HB2 0.01 -0.15 -0.17 -0.04 1.64 1.29 2x4nB1 LEU 40 HB3 -0.01 -0.03 -0.43 -0.04 1.64 1.13 2x4nB1 LEU 40 HG -0.01 -0.01 -0.52 -0.04 1.64 1.06 2x4nB1 LEU 40 HD13 -0.00 0.01 -0.35 -0.04 0.93 0.55 2x4nB1 LEU 40 HD23 -0.02 0.07 -0.60 -0.04 0.89 0.30 2x4nB1 LYS 41 H -0.01 0.67 0.14 -0.55 8.42 8.67 2x4nB1 LYS 41 HA -0.51 0.30 1.04 -0.75 4.32 4.39 2x4nB1 LYS 41 HB2 0.14 -0.02 -0.02 -0.04 1.87 1.94 2x4nB1 LYS 41 HB3 -0.01 0.04 0.12 -0.04 1.79 1.89 2x4nB1 LYS 41 HG2 -0.14 0.01 -0.21 -0.04 1.46 1.08 2x4nB1 LYS 41 HG3 -0.57 -0.02 -0.04 -0.04 1.46 0.79 2x4nB1 LYS 41 HD2 0.28 -0.01 -0.04 -0.04 1.69 1.88 2x4nB1 LYS 41 HD3 0.07 0.01 -0.02 -0.04 1.68 1.70 2x4nB1 LYS 41 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 2x4nB1 LYS 41 HE3 0.10 -0.04 -0.03 -0.04 2.99 2.98 2x4nB1 ASN 42 H -0.23 0.78 0.23 -0.55 8.53 8.76 2x4nB1 ASN 42 HA -0.07 0.00 0.37 -0.75 4.76 4.30 2x4nB1 ASN 42 HB2 -0.07 0.21 0.15 -0.04 2.88 3.13 2x4nB1 ASN 42 HB3 -0.05 0.02 0.18 -0.04 2.79 2.91 2x4nB1 ASN 42 HD21 -0.07 -0.07 -0.03 -0.04 7.03 6.81 2x4nB1 ASN 42 HD22 -0.07 0.09 -0.11 -0.04 7.74 7.60 2x4nB1 GLY 43 H -0.04 0.08 -0.21 -0.55 8.43 7.72 2x4nB1 GLY 43 HA2 -0.01 -0.01 0.14 -0.51 4.01 3.62 2x4nB1 GLY 43 HA3 -0.02 0.08 0.16 -0.51 4.01 3.73 2x4nB1 GLU 44 H -0.03 0.11 -0.98 -0.55 8.60 7.16 2x4nB1 GLU 44 HA -0.01 0.18 0.91 -0.75 4.29 4.61 2x4nB1 GLU 44 HB2 -0.02 0.10 -0.08 -0.04 2.09 2.06 2x4nB1 GLU 44 HB3 -0.02 0.07 0.00 -0.04 1.99 2.00 2x4nB1 GLU 44 HG2 -0.01 0.07 -0.05 -0.04 2.34 2.32 2x4nB1 GLU 44 HG3 -0.01 -0.11 0.10 -0.04 2.34 2.28 2x4nB1 ARG 45 H -0.01 0.13 0.12 -0.55 8.46 8.15 2x4nB1 ARG 45 HA -0.01 0.18 0.44 -0.75 4.34 4.20 2x4nB1 ARG 45 HB2 -0.01 -0.01 0.06 -0.04 1.90 1.90 2x4nB1 ARG 45 HB3 -0.01 -0.03 0.09 -0.04 1.80 1.81 2x4nB1 ARG 45 HG2 -0.01 0.12 -0.21 -0.04 1.67 1.53 2x4nB1 ARG 45 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.61 2x4nB1 ARG 45 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.10 2x4nB1 ARG 45 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 2x4nB1 ILE 46 H -0.00 0.55 0.33 -0.55 8.25 8.57 2x4nB1 ILE 46 HA 0.02 0.11 0.79 -0.75 4.18 4.34 2x4nB1 ILE 46 HB 0.00 -0.01 -0.01 -0.04 1.89 1.83 2x4nB1 ILE 46 HG12 0.06 0.03 -0.11 -0.04 1.49 1.42 2x4nB1 ILE 46 HG13 0.04 0.06 -0.19 -0.04 1.21 1.08 2x4nB1 ILE 46 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.71 2x4nB1 ILE 46 HD13 0.13 -0.01 -0.23 -0.04 0.88 0.73 2x4nB1 GLU 47 H 0.01 0.10 0.15 -0.55 8.60 8.31 2x4nB1 GLU 47 HA 0.00 0.15 0.36 -0.75 4.29 4.05 2x4nB1 GLU 47 HB2 0.01 -0.05 0.15 -0.04 2.09 2.16 2x4nB1 GLU 47 HB3 0.00 0.02 -0.01 -0.04 1.99 1.97 2x4nB1 GLU 47 HG2 0.00 0.03 -0.03 -0.04 2.34 2.30 2x4nB1 GLU 47 HG3 0.01 0.04 0.04 -0.04 2.34 2.38 2x4nB1 LYS 48 H 0.01 0.05 0.01 -0.55 8.42 7.93 2x4nB1 LYS 48 HA -0.00 0.22 0.82 -0.75 4.32 4.61 2x4nB1 LYS 48 HB2 0.01 0.02 0.14 -0.04 1.87 2.00 2x4nB1 LYS 48 HB3 0.01 0.00 0.09 -0.04 1.79 1.85 2x4nB1 LYS 48 HG2 0.01 -0.06 0.13 -0.04 1.46 1.50 2x4nB1 LYS 48 HG3 0.00 0.01 0.21 -0.04 1.46 1.64 2x4nB1 LYS 48 HD2 0.01 -0.01 0.09 -0.04 1.69 1.74 2x4nB1 LYS 48 HD3 0.01 0.01 0.06 -0.04 1.68 1.72 2x4nB1 LYS 48 HE2 0.01 -0.01 0.05 -0.04 2.99 3.00 2x4nB1 LYS 48 HE3 -0.01 0.05 0.08 -0.04 2.99 3.08 2x4nB1 VAL 49 H -0.00 0.45 -0.08 -0.55 8.24 8.06 2x4nB1 VAL 49 HA -0.05 0.23 0.97 -0.75 4.13 4.53 2x4nB1 VAL 49 HB 0.03 0.05 0.07 -0.04 2.12 2.23 2x4nB1 VAL 49 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.88 2x4nB1 VAL 49 HG23 -0.01 -0.05 -0.28 -0.04 0.95 0.57 2x4nB1 GLU 50 H -0.33 0.67 0.41 -0.55 8.60 8.80 2x4nB1 GLU 50 HA -0.24 0.19 1.01 -0.75 4.29 4.49 2x4nB1 GLU 50 HB2 -0.89 -0.02 0.05 -0.04 2.09 1.19 2x4nB1 GLU 50 HB3 -0.36 0.03 0.08 -0.04 1.99 1.70 2x4nB1 GLU 50 HG2 -0.11 0.09 -0.20 -0.04 2.34 2.07 2x4nB1 GLU 50 HG3 -0.08 -0.00 -0.17 -0.04 2.34 2.04 2x4nB1 HIS 51 H -0.62 0.22 0.25 -0.55 8.41 7.72 2x4nB1 HIS 51 HA -0.48 0.43 1.22 -0.75 4.63 5.05 2x4nB1 HIS 51 HB2 -0.92 -0.02 0.05 -0.04 3.26 2.33 2x4nB1 HIS 51 HB3 -1.66 -0.04 -0.08 -0.04 3.20 1.37 2x4nB1 HIS 51 HD2 -0.06 0.02 -0.02 -0.04 6.97 6.87 2x4nB1 HIS 51 HE1 -0.06 -0.06 0.02 -0.04 7.75 7.60 2x4nB1 SER 52 H 0.03 0.34 0.28 -0.55 8.46 8.57 2x4nB1 SER 52 HA 0.05 0.10 0.61 -0.75 4.49 4.49 2x4nB1 SER 52 HB2 0.08 -0.01 0.18 -0.04 3.95 4.15 2x4nB1 SER 52 HB3 0.13 0.02 0.11 -0.04 3.93 4.16 2x4nB1 ASP 53 H 0.03 0.09 0.16 -0.55 8.40 8.13 2x4nB1 ASP 53 HA 0.04 0.10 0.56 -0.75 4.63 4.57 2x4nB1 ASP 53 HB2 -0.00 -0.01 0.10 -0.04 2.71 2.75 2x4nB1 ASP 53 HB3 -0.00 0.05 0.05 -0.04 2.70 2.76 2x4nB1 LEU 54 H 0.01 0.09 0.19 -0.55 8.37 8.11 2x4nB1 LEU 54 HA -0.04 0.09 0.41 -0.75 4.35 4.06 2x4nB1 LEU 54 HB2 -0.05 0.01 0.17 -0.04 1.64 1.72 2x4nB1 LEU 54 HB3 -0.04 -0.04 0.18 -0.04 1.64 1.70 2x4nB1 LEU 54 HG -0.10 0.05 -0.17 -0.04 1.64 1.37 2x4nB1 LEU 54 HD13 -0.21 0.01 0.03 -0.04 0.93 0.73 2x4nB1 LEU 54 HD23 -0.38 -0.02 -0.00 -0.04 0.89 0.44 2x4nB1 SER 55 H -0.25 0.32 0.39 -0.55 8.46 8.37 2x4nB1 SER 55 HA -0.21 0.15 0.78 -0.75 4.49 4.45 2x4nB1 SER 55 HB2 -0.19 0.08 -0.09 -0.04 3.95 3.70 2x4nB1 SER 55 HB3 -0.70 -0.01 0.06 -0.04 3.93 3.24 2x4nB1 PHE 56 H -0.52 0.23 0.18 -0.55 8.34 7.68 2x4nB1 PHE 56 HA -0.04 0.08 0.63 -0.75 4.62 4.53 2x4nB1 PHE 56 HB2 -0.19 -0.01 -0.26 -0.04 3.15 2.65 2x4nB1 PHE 56 HB3 -0.21 0.04 -0.33 -0.04 3.06 2.52 2x4nB1 PHE 56 HD2 0.13 0.08 -0.31 -0.04 7.28 7.14 2x4nB1 PHE 56 HE2 0.09 -0.00 -0.07 -0.04 7.38 7.36 2x4nB1 PHE 56 HZ 0.27 -0.01 -0.03 -0.04 7.32 7.50 2x4nB1 SER 57 H 0.22 0.51 0.11 -0.55 8.46 8.75 2x4nB1 SER 57 HA 0.10 0.22 0.66 -0.75 4.49 4.72 2x4nB1 SER 57 HB2 0.04 -0.10 0.02 -0.04 3.95 3.87 2x4nB1 SER 57 HB3 0.02 -0.07 0.14 -0.04 3.93 3.98 2x4nB1 LYS 58 H -0.06 0.16 0.15 -0.55 8.42 8.11 2x4nB1 LYS 58 HA -0.26 0.12 0.39 -0.75 4.32 3.83 2x4nB1 LYS 58 HB2 -0.08 0.00 0.17 -0.04 1.87 1.92 2x4nB1 LYS 58 HB3 -0.09 -0.01 0.07 -0.04 1.79 1.72 2x4nB1 LYS 58 HG2 -0.16 0.03 0.02 -0.04 1.46 1.31 2x4nB1 LYS 58 HG3 -0.12 0.02 0.06 -0.04 1.46 1.38 2x4nB1 LYS 58 HD2 -0.06 -0.02 0.02 -0.04 1.69 1.59 2x4nB1 LYS 58 HD3 -0.06 0.01 -0.03 -0.04 1.68 1.56 2x4nB1 LYS 58 HE2 -0.05 -0.00 0.01 -0.04 2.99 2.91 2x4nB1 LYS 58 HE3 -0.04 0.01 0.00 -0.04 2.99 2.92 2x4nB1 ASP 59 H -0.08 0.03 -0.18 -0.55 8.40 7.61 2x4nB1 ASP 59 HA -0.07 0.19 0.52 -0.75 4.63 4.51 2x4nB1 ASP 59 HB2 0.03 0.07 0.14 -0.04 2.71 2.91 2x4nB1 ASP 59 HB3 -0.01 0.01 0.06 -0.04 2.70 2.72 2x4nB1 TRP 60 H -0.28 0.54 -0.72 -0.55 7.97 6.96 2x4nB1 TRP 60 HA -0.24 0.11 0.21 -0.75 4.62 3.94 2x4nB1 TRP 60 HB2 -0.22 0.15 0.07 -0.04 3.23 3.18 2x4nB1 TRP 60 HB3 -0.40 -0.06 0.11 -0.04 3.23 2.84 2x4nB1 TRP 60 HD1 -0.10 0.05 -0.27 -0.04 7.22 6.86 2x4nB1 TRP 60 HE1 -0.05 -0.03 -0.03 -0.04 10.20 10.05 2x4nB1 TRP 60 HE3 -0.75 -0.02 -0.01 -0.04 7.59 6.76 2x4nB1 TRP 60 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.36 2x4nB1 TRP 60 HZ3 0.05 -0.03 -0.02 -0.04 7.13 7.09 2x4nB1 TRP 60 HH2 0.04 -0.03 -0.01 -0.04 7.19 7.15 2x4nB1 SER 61 H 0.01 -0.08 -0.61 -0.55 8.46 7.24 2x4nB1 SER 61 HA -0.08 0.25 0.56 -0.75 4.49 4.47 2x4nB1 SER 61 HB2 -0.03 -0.11 -0.35 -0.04 3.95 3.42 2x4nB1 SER 61 HB3 0.03 0.12 -0.19 -0.04 3.93 3.86 2x4nB1 PHE 62 H -0.43 0.72 0.25 -0.55 8.34 8.33 2x4nB1 PHE 62 HA -0.13 0.24 0.71 -0.75 4.62 4.68 2x4nB1 PHE 62 HB2 -1.52 -0.00 0.00 -0.04 3.15 1.59 2x4nB1 PHE 62 HB3 -0.51 0.03 0.07 -0.04 3.06 2.61 2x4nB1 PHE 62 HD2 -0.22 0.15 -0.18 -0.04 7.28 6.99 2x4nB1 PHE 62 HE2 -0.30 -0.08 -0.06 -0.04 7.38 6.91 2x4nB1 PHE 62 HZ -0.17 -0.02 -0.01 -0.04 7.32 7.08 2x4nB1 TYR 63 H -0.22 0.55 0.32 -0.55 8.29 8.38 2x4nB1 TYR 63 HA 0.15 0.23 0.72 -0.75 4.56 4.91 2x4nB1 TYR 63 HB2 -0.09 0.06 0.08 -0.04 3.06 3.07 2x4nB1 TYR 63 HB3 -0.02 -0.11 -0.02 -0.04 2.98 2.79 2x4nB1 TYR 63 HD2 0.19 -0.00 -0.29 -0.04 7.15 7.01 2x4nB1 TYR 63 HE2 0.07 0.04 -0.27 -0.04 6.85 6.65 2x4nB1 LEU 64 H 0.28 0.77 0.38 -0.55 8.37 9.25 2x4nB1 LEU 64 HA 0.22 0.10 0.72 -0.75 4.35 4.63 2x4nB1 LEU 64 HB2 0.35 -0.02 -0.04 -0.04 1.64 1.89 2x4nB1 LEU 64 HB3 0.11 0.02 -0.13 -0.04 1.64 1.60 2x4nB1 LEU 64 HG 0.20 0.05 -0.36 -0.04 1.64 1.48 2x4nB1 LEU 64 HD13 0.17 -0.00 -0.08 -0.04 0.93 0.97 2x4nB1 LEU 64 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.72 2x4nB1 LEU 65 H 0.21 0.11 0.13 -0.55 8.37 8.28 2x4nB1 LEU 65 HA 0.38 0.28 1.08 -0.75 4.35 5.34 2x4nB1 LEU 65 HB2 0.30 0.00 -0.13 -0.04 1.64 1.76 2x4nB1 LEU 65 HB3 0.22 -0.07 0.03 -0.04 1.64 1.78 2x4nB1 LEU 65 HG 0.33 0.04 -0.45 -0.04 1.64 1.52 2x4nB1 LEU 65 HD13 0.18 0.02 -0.08 -0.04 0.93 1.01 2x4nB1 LEU 65 HD23 -0.04 -0.01 -0.69 -0.04 0.89 0.12 2x4nB1 TYR 66 H 0.36 0.64 0.29 -0.55 8.29 9.03 2x4nB1 TYR 66 HA -0.02 0.38 1.09 -0.75 4.56 5.26 2x4nB1 TYR 66 HB2 0.01 0.02 0.15 -0.04 3.06 3.20 2x4nB1 TYR 66 HB3 -0.03 -0.01 -0.03 -0.04 2.98 2.86 2x4nB1 TYR 66 HD2 0.02 0.05 -0.16 -0.04 7.15 7.02 2x4nB1 TYR 66 HE2 -0.07 0.01 -0.09 -0.04 6.85 6.66 2x4nB1 TYR 67 H -0.31 0.65 0.40 -0.55 8.29 8.48 2x4nB1 TYR 67 HA -0.02 0.46 0.94 -0.75 4.56 5.19 2x4nB1 TYR 67 HB2 0.09 -0.08 -0.05 -0.04 3.06 2.98 2x4nB1 TYR 67 HB3 -0.02 -0.00 -0.31 -0.04 2.98 2.60 2x4nB1 TYR 67 HD2 0.08 -0.04 -0.43 -0.04 7.15 6.72 2x4nB1 TYR 67 HE2 -0.03 -0.02 -0.21 -0.04 6.85 6.55 2x4nB1 THR 68 H 0.24 0.32 0.27 -0.55 8.28 8.56 2x4nB1 THR 68 HA 0.17 0.10 0.78 -0.75 4.39 4.68 2x4nB1 THR 68 HB -0.02 0.04 -0.13 -0.04 4.32 4.17 2x4nB1 THR 68 HG23 -0.16 -0.01 -0.14 -0.04 1.22 0.87 2x4nB1 GLU 69 H -0.04 0.15 0.22 -0.55 8.60 8.39 2x4nB1 GLU 69 HA -0.69 0.22 0.78 -0.75 4.29 3.84 2x4nB1 GLU 69 HB2 -0.14 -0.02 0.10 -0.04 2.09 1.99 2x4nB1 GLU 69 HB3 -0.34 0.03 0.12 -0.04 1.99 1.76 2x4nB1 GLU 69 HG2 -0.78 0.03 0.05 -0.04 2.34 1.59 2x4nB1 GLU 69 HG3 -0.06 -0.05 0.14 -0.04 2.34 2.33 2x4nB1 PHE 70 H -0.08 0.64 0.40 -0.55 8.34 8.75 2x4nB1 PHE 70 HA -0.15 0.05 0.39 -0.75 4.62 4.16 2x4nB1 PHE 70 HB2 -0.25 -0.02 0.02 -0.04 3.15 2.85 2x4nB1 PHE 70 HB3 -0.29 0.14 -0.31 -0.04 3.06 2.56 2x4nB1 PHE 70 HD2 -0.65 0.03 -0.25 -0.04 7.28 6.36 2x4nB1 PHE 70 HE2 -0.70 -0.02 -0.41 -0.04 7.38 6.22 2x4nB1 PHE 70 HZ -1.01 0.00 -0.16 -0.04 7.32 6.11 2x4nB1 THR 71 H -0.09 0.20 0.07 -0.55 8.28 7.90 2x4nB1 THR 71 HA -0.40 0.44 0.98 -0.75 4.39 4.65 2x4nB1 THR 71 HB -0.07 -0.07 0.08 -0.04 4.32 4.22 2x4nB1 THR 71 HG23 -0.08 0.08 -0.24 -0.04 1.22 0.93 2x4nB1 PRO 72 HA 0.10 0.01 0.41 -0.51 4.44 4.45 2x4nB1 PRO 72 HB2 0.10 -0.01 -0.20 -0.04 2.28 2.13 2x4nB1 PRO 72 HB3 0.40 0.04 0.01 -0.04 2.02 2.43 2x4nB1 PRO 72 HG2 -0.09 -0.02 -0.03 -0.04 2.03 1.86 2x4nB1 PRO 72 HG3 -0.73 -0.00 -0.05 -0.04 2.03 1.20 2x4nB1 PRO 72 HD2 -0.26 0.32 0.29 -0.04 3.68 3.99 2x4nB1 PRO 72 HD3 -0.82 0.19 0.16 -0.04 3.65 3.14 2x4nB1 THR 73 H 0.24 0.15 0.17 -0.55 8.28 8.30 2x4nB1 THR 73 HA 0.06 0.18 0.75 -0.75 4.39 4.63 2x4nB1 THR 73 HB 0.06 -0.07 0.26 -0.04 4.32 4.52 2x4nB1 THR 73 HG23 0.07 0.07 -0.08 -0.04 1.22 1.24 2x4nB1 GLU 74 H 0.06 0.14 0.18 -0.55 8.60 8.43 2x4nB1 GLU 74 HA 0.06 0.21 0.69 -0.75 4.29 4.50 2x4nB1 GLU 74 HB2 0.03 -0.01 0.08 -0.04 2.09 2.16 2x4nB1 GLU 74 HB3 0.03 -0.01 0.08 -0.04 1.99 2.06 2x4nB1 GLU 74 HG2 0.02 0.03 0.05 -0.04 2.34 2.40 2x4nB1 GLU 74 HG3 0.02 0.02 0.08 -0.04 2.34 2.42 2x4nB1 LYS 75 H 0.07 -0.11 0.01 -0.55 8.42 7.83 2x4nB1 LYS 75 HA 0.04 0.26 0.72 -0.75 4.32 4.59 2x4nB1 LYS 75 HB2 0.03 -0.06 0.09 -0.04 1.87 1.89 2x4nB1 LYS 75 HB3 0.02 0.04 -0.01 -0.04 1.79 1.80 2x4nB1 LYS 75 HG2 0.02 0.09 -0.10 -0.04 1.46 1.43 2x4nB1 LYS 75 HG3 0.02 -0.07 -0.04 -0.04 1.46 1.33 2x4nB1 LYS 75 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 2x4nB1 LYS 75 HD3 0.01 0.03 -0.01 -0.04 1.68 1.66 2x4nB1 LYS 75 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 2x4nB1 LYS 75 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2x4nB1 ASP 76 H 0.10 -0.12 -0.03 -0.55 8.40 7.80 2x4nB1 ASP 76 HA -0.02 0.05 0.33 -0.75 4.63 4.23 2x4nB1 ASP 76 HB2 0.23 -0.11 0.09 -0.04 2.71 2.87 2x4nB1 ASP 76 HB3 -0.10 0.07 -0.06 -0.04 2.70 2.57 2x4nB1 GLU 77 H -0.12 0.09 0.25 -0.55 8.60 8.27 2x4nB1 GLU 77 HA 0.17 0.24 0.95 -0.75 4.29 4.89 2x4nB1 GLU 77 HB2 -0.03 -0.13 0.18 -0.04 2.09 2.06 2x4nB1 GLU 77 HB3 0.04 0.03 0.03 -0.04 1.99 2.06 2x4nB1 GLU 77 HG2 0.05 0.07 0.01 -0.04 2.34 2.43 2x4nB1 GLU 77 HG3 0.02 0.15 -0.06 -0.04 2.34 2.42 2x4nB1 TYR 78 H 0.45 0.27 0.25 -0.55 8.29 8.71 2x4nB1 TYR 78 HA 0.06 0.49 1.10 -0.75 4.56 5.46 2x4nB1 TYR 78 HB2 0.12 -0.05 0.05 -0.04 3.06 3.14 2x4nB1 TYR 78 HB3 -0.14 0.04 0.08 -0.04 2.98 2.92 2x4nB1 TYR 78 HD2 0.15 0.06 -0.21 -0.04 7.15 7.11 2x4nB1 TYR 78 HE2 0.14 -0.02 -0.14 -0.04 6.85 6.79 2x4nB1 ALA 79 H 0.12 0.46 0.36 -0.55 8.40 8.80 2x4nB1 ALA 79 HA 0.15 0.19 0.73 -0.75 4.34 4.66 2x4nB1 ALA 79 HB3 0.07 -0.02 -0.24 -0.04 1.41 1.18 2x4nB1 CYS 80 H 0.05 0.42 0.20 -0.55 8.50 8.62 2x4nB1 CYS 80 HA -0.02 0.27 1.12 -0.75 4.58 5.19 2x4nB1 CYS 80 HB2 0.00 -0.00 -0.10 -0.04 2.97 2.82 2x4nB1 CYS 80 HB3 0.02 -0.03 0.08 -0.04 2.97 3.01 2x4nB1 ARG 81 H -0.05 0.63 0.24 -0.55 8.46 8.73 2x4nB1 ARG 81 HA -0.03 0.28 1.04 -0.75 4.34 4.88 2x4nB1 ARG 81 HB2 -0.02 -0.06 -0.14 -0.04 1.90 1.64 2x4nB1 ARG 81 HB3 -0.05 -0.06 0.00 -0.04 1.80 1.65 2x4nB1 ARG 81 HG2 -0.04 0.03 -0.36 -0.04 1.67 1.25 2x4nB1 ARG 81 HG3 -0.02 0.05 -0.25 -0.04 1.67 1.40 2x4nB1 ARG 81 HD2 -0.02 0.02 -0.16 -0.04 3.22 3.01 2x4nB1 ARG 81 HD3 -0.02 -0.02 -0.16 -0.04 3.22 2.98 2x4nB1 VAL 82 H -0.04 0.77 0.31 -0.55 8.24 8.73 2x4nB1 VAL 82 HA -0.12 0.35 1.18 -0.75 4.13 4.78 2x4nB1 VAL 82 HB -0.06 0.00 0.06 -0.04 2.12 2.08 2x4nB1 VAL 82 HG13 -0.14 -0.02 -0.17 -0.04 0.97 0.60 2x4nB1 VAL 82 HG23 -0.10 -0.02 -0.29 -0.04 0.95 0.50 2x4nB1 ASN 83 H -0.09 0.73 0.40 -0.55 8.53 9.03 2x4nB1 ASN 83 HA -0.01 0.13 0.81 -0.75 4.76 4.94 2x4nB1 ASN 83 HB2 -0.04 -0.00 -0.07 -0.04 2.88 2.72 2x4nB1 ASN 83 HB3 -0.04 -0.05 0.00 -0.04 2.79 2.66 2x4nB1 ASN 83 HD21 -0.02 0.05 -0.07 -0.04 7.03 6.95 2x4nB1 ASN 83 HD22 -0.03 -0.03 -0.07 -0.04 7.74 7.57 2x4nB1 HIS 84 H 0.03 0.40 0.13 -0.55 8.41 8.43 2x4nB1 HIS 84 HA -0.05 0.14 0.61 -0.75 4.63 4.57 2x4nB1 HIS 84 HB2 -0.14 0.15 -0.25 -0.04 3.26 2.98 2x4nB1 HIS 84 HB3 -0.05 -0.04 -0.12 -0.04 3.20 2.94 2x4nB1 HIS 84 HD2 -0.12 0.11 -0.01 -0.04 6.97 6.90 2x4nB1 HIS 84 HE1 0.15 0.24 0.05 -0.04 7.75 8.15 2x4nB1 VAL 85 H -0.58 0.23 0.15 -0.55 8.24 7.49 2x4nB1 VAL 85 HA -0.08 0.09 0.31 -0.75 4.13 3.70 2x4nB1 VAL 85 HB -0.17 -0.03 0.14 -0.04 2.12 2.01 2x4nB1 VAL 85 HG13 -0.24 0.02 0.02 -0.04 0.97 0.72 2x4nB1 VAL 85 HG23 -0.04 0.01 0.01 -0.04 0.95 0.89 2x4nB1 THR 86 H 0.29 0.03 -0.40 -0.55 8.28 7.65 2x4nB1 THR 86 HA 0.08 0.12 0.38 -0.75 4.39 4.23 2x4nB1 THR 86 HB 0.12 -0.02 -0.03 -0.04 4.32 4.35 2x4nB1 THR 86 HG23 0.24 -0.01 -0.27 -0.04 1.22 1.13 2x4nB1 LEU 87 H 0.09 0.56 -0.29 -0.55 8.37 8.19 2x4nB1 LEU 87 HA 0.04 0.10 0.84 -0.75 4.35 4.57 2x4nB1 LEU 87 HB2 0.04 -0.02 0.08 -0.04 1.64 1.70 2x4nB1 LEU 87 HB3 0.02 0.11 -0.05 -0.04 1.64 1.68 2x4nB1 LEU 87 HG 0.06 -0.08 -0.16 -0.04 1.64 1.42 2x4nB1 LEU 87 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 2x4nB1 LEU 87 HD23 0.02 0.03 -0.00 -0.04 0.89 0.90 2x4nB1 SER 88 H 0.02 0.11 0.15 -0.55 8.46 8.19 2x4nB1 SER 88 HA 0.01 0.14 0.47 -0.75 4.49 4.35 2x4nB1 SER 88 HB2 0.01 -0.01 0.06 -0.04 3.95 3.97 2x4nB1 SER 88 HB3 0.01 0.02 0.08 -0.04 3.93 4.01 2x4nB1 GLN 89 H 0.01 0.15 -0.02 -0.55 8.47 8.06 2x4nB1 GLN 89 HA -0.00 0.16 0.43 -0.75 4.36 4.20 2x4nB1 GLN 89 HB2 -0.00 0.04 0.06 -0.04 2.15 2.20 2x4nB1 GLN 89 HB3 0.00 0.04 -0.05 -0.04 2.02 1.97 2x4nB1 GLN 89 HG2 0.00 -0.08 -0.06 -0.04 2.40 2.23 2x4nB1 GLN 89 HG3 0.00 0.01 -0.11 -0.04 2.39 2.25 2x4nB1 GLN 89 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.87 2x4nB1 GLN 89 HE22 0.00 0.00 -0.06 -0.04 7.69 7.60 2x4nB1 PRO 90 HA -0.01 0.14 0.57 -0.51 4.44 4.63 2x4nB1 PRO 90 HB2 -0.02 -0.03 -0.03 -0.04 2.28 2.16 2x4nB1 PRO 90 HB3 -0.03 0.02 -0.14 -0.04 2.02 1.84 2x4nB1 PRO 90 HG2 -0.02 0.02 0.01 -0.04 2.03 2.00 2x4nB1 PRO 90 HG3 -0.02 0.01 0.02 -0.04 2.03 2.00 2x4nB1 PRO 90 HD2 -0.01 0.09 0.14 -0.04 3.68 3.86 2x4nB1 PRO 90 HD3 -0.01 0.16 0.10 -0.04 3.65 3.86 2x4nB1 LYS 91 H -0.01 0.40 0.40 -0.55 8.42 8.65 2x4nB1 LYS 91 HA 0.00 0.11 0.84 -0.75 4.32 4.52 2x4nB1 LYS 91 HB2 0.00 0.03 0.14 -0.04 1.87 2.00 2x4nB1 LYS 91 HB3 -0.01 -0.04 0.13 -0.04 1.79 1.84 2x4nB1 LYS 91 HG2 0.01 0.04 -0.20 -0.04 1.46 1.26 2x4nB1 LYS 91 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 2x4nB1 LYS 91 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 2x4nB1 LYS 91 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.58 2x4nB1 LYS 91 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2x4nB1 LYS 91 HE3 0.02 -0.00 -0.07 -0.04 2.99 2.90 2x4nB1 ILE 92 H 0.01 0.20 0.21 -0.55 8.25 8.11 2x4nB1 ILE 92 HA 0.00 0.34 1.07 -0.75 4.18 4.84 2x4nB1 ILE 92 HB 0.01 -0.01 0.06 -0.04 1.89 1.91 2x4nB1 ILE 92 HG12 -0.01 -0.01 -0.24 -0.04 1.49 1.19 2x4nB1 ILE 92 HG13 -0.00 0.08 -0.30 -0.04 1.21 0.95 2x4nB1 ILE 92 HG23 0.02 -0.03 -0.27 -0.04 0.93 0.61 2x4nB1 ILE 92 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.70 2x4nB1 VAL 93 H 0.03 0.53 0.25 -0.55 8.24 8.49 2x4nB1 VAL 93 HA 0.05 0.17 0.97 -0.75 4.13 4.56 2x4nB1 VAL 93 HB 0.07 -0.05 0.09 -0.04 2.12 2.18 2x4nB1 VAL 93 HG13 0.09 0.04 -0.11 -0.04 0.97 0.95 2x4nB1 VAL 93 HG23 0.04 0.02 -0.24 -0.04 0.95 0.73 2x4nB1 LYS 94 H 0.07 0.16 0.09 -0.55 8.42 8.18 2x4nB1 LYS 94 HA 0.13 0.01 0.60 -0.75 4.32 4.31 2x4nB1 LYS 94 HB2 0.06 -0.01 0.01 -0.04 1.87 1.90 2x4nB1 LYS 94 HB3 0.09 0.11 0.06 -0.04 1.79 2.01 2x4nB1 LYS 94 HG2 0.06 -0.05 -0.03 -0.04 1.46 1.40 2x4nB1 LYS 94 HG3 0.04 0.00 0.05 -0.04 1.46 1.51 2x4nB1 LYS 94 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 2x4nB1 LYS 94 HD3 0.04 0.03 0.00 -0.04 1.68 1.72 2x4nB1 LYS 94 HE2 0.02 0.01 -0.03 -0.04 2.99 2.96 2x4nB1 LYS 94 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 2x4nB1 TRP 95 H 0.35 0.80 0.44 -0.55 7.97 9.01 2x4nB1 TRP 95 HA 0.08 0.09 0.58 -0.75 4.62 4.61 2x4nB1 TRP 95 HB2 0.08 -0.03 -0.07 -0.04 3.23 3.16 2x4nB1 TRP 95 HB3 0.14 -0.04 0.18 -0.04 3.23 3.48 2x4nB1 TRP 95 HD1 0.10 0.15 -0.31 -0.04 7.22 7.12 2x4nB1 TRP 95 HE1 0.14 -0.03 -0.10 -0.04 10.20 10.16 2x4nB1 TRP 95 HE3 0.32 -0.06 -0.01 -0.04 7.59 7.80 2x4nB1 TRP 95 HZ2 0.17 0.01 -0.01 -0.04 7.44 7.56 2x4nB1 TRP 95 HZ3 0.32 0.04 -0.04 -0.04 7.13 7.41 2x4nB1 TRP 95 HH2 0.14 -0.00 -0.05 -0.04 7.19 7.23 2x4nB1 ASP 96 H 0.04 0.31 0.11 -0.55 8.40 8.32 2x4nB1 ASP 96 HA -0.34 0.14 0.85 -0.75 4.63 4.52 2x4nB1 ASP 96 HB2 -0.04 0.06 -0.08 -0.04 2.71 2.62 2x4nB1 ASP 96 HB3 -0.04 0.02 0.10 -0.04 2.70 2.73 2x4nB1 ARG 97 H -0.79 0.19 0.04 -0.55 8.46 7.35 2x4nB1 ARG 97 HA -0.29 0.09 0.47 -0.75 4.34 3.86 2x4nB1 ARG 97 HB2 -0.16 0.03 0.05 -0.04 1.90 1.78 2x4nB1 ARG 97 HB3 -0.84 -0.02 0.07 -0.04 1.80 0.97 2x4nB1 ARG 97 HG2 -0.82 0.03 0.07 -0.04 1.67 0.91 2x4nB1 ARG 97 HG3 -0.34 -0.05 0.11 -0.04 1.67 1.35 2x4nB1 ARG 97 HD2 -0.14 0.02 0.00 -0.04 3.22 3.06 2x4nB1 ARG 97 HD3 -0.10 0.02 -0.02 -0.04 3.22 3.08 2x4nB1 ASP 98 H -0.20 0.11 -0.14 -0.55 8.40 7.63 2x4nB1 ASP 98 HA -0.04 -0.09 0.89 -0.75 4.63 4.63 2x4nB1 ASP 98 HB2 -0.03 0.04 0.01 -0.04 2.71 2.69 2x4nB1 ASP 98 HB3 -0.05 0.05 -0.14 -0.04 2.70 2.52 2x4nB1 MET 99 H -0.02 0.11 -0.01 -0.55 8.47 8.01 2x4nB1 MET 99 HA -0.01 0.09 0.13 -0.75 4.52 3.98 2x4nB1 MET 99 HB2 -0.03 0.13 -0.48 -0.04 2.15 1.73 2x4nB1 MET 99 HB3 0.02 0.06 -0.02 -0.04 2.03 2.04 2x4nB1 MET 99 HG2 -0.00 -0.01 0.00 -0.04 2.63 2.58 2x4nB1 MET 99 HG3 -0.03 -0.05 -0.23 -0.04 2.56 2.21 2x4nB1 MET 99 HE3 0.03 -0.01 0.02 -0.04 2.10 2.09