============================================================================= 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. TYR 9 0.840 9.572 -5.922 -13.834 -99.200 -91.000 PHE 12 1.000 8.695 5.220 -13.264 -99.200 -91.000 PHE 19 1.000 4.634 -6.808 3.314 -99.200 -91.000 PHE 20 1.000 4.878 -3.728 -7.319 -99.200 -91.000 HIS 23 0.900 1.388 -9.851 -2.497 -99.200 -91.000 TRP 36 1.040 16.364 -9.158 -13.155 -99.200 -91.000 TRP6 36 1.020 16.567 -6.848 -12.619 -99.200 -91.000 HIS 58 0.900 -1.910 -13.266 -16.270 -99.200 -91.000 TRP 62 1.040 -0.109 -9.178 -10.748 -99.200 -91.000 TRP6 62 1.020 1.853 -8.514 -9.586 -99.200 -91.000 HIS 72 0.900 -1.597 4.481 -5.088 -99.200 -91.000 PHE 78 1.000 5.491 -3.334 -19.145 -99.200 -91.000 TYR 89 0.840 17.843 -13.499 -15.202 -99.200 -91.000 PHE 92 1.000 10.208 -12.844 -11.256 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w4pA1 GLY 3 HA2 0.01 -0.11 0.25 -0.51 4.01 3.64 2w4pA1 GLY 3 HA3 0.01 -0.01 0.18 -0.51 4.01 3.68 2w4pA1 ASN 4 H 0.01 0.03 0.08 -0.55 8.53 8.10 2w4pA1 ASN 4 HA 0.01 0.14 0.64 -0.75 4.76 4.79 2w4pA1 ASN 4 HB2 0.01 -0.02 0.11 -0.04 2.88 2.94 2w4pA1 ASN 4 HB3 0.01 -0.02 0.17 -0.04 2.79 2.90 2w4pA1 ASN 4 HD21 0.00 0.02 0.03 -0.04 7.03 7.04 2w4pA1 ASN 4 HD22 0.00 -0.02 0.06 -0.04 7.74 7.75 2w4pA1 THR 5 H 0.01 0.07 0.17 -0.55 8.28 7.98 2w4pA1 THR 5 HA 0.01 0.15 0.74 -0.75 4.39 4.54 2w4pA1 THR 5 HB 0.01 -0.10 0.16 -0.04 4.32 4.35 2w4pA1 THR 5 HG23 0.01 0.01 -0.13 -0.04 1.22 1.07 2w4pA1 LEU 6 H 0.01 0.28 0.22 -0.55 8.37 8.34 2w4pA1 LEU 6 HA 0.02 0.13 0.52 -0.75 4.35 4.26 2w4pA1 LEU 6 HB2 0.02 0.14 0.03 -0.04 1.64 1.80 2w4pA1 LEU 6 HB3 0.03 -0.04 -0.12 -0.04 1.64 1.47 2w4pA1 LEU 6 HG 0.02 0.21 -0.11 -0.04 1.64 1.72 2w4pA1 LEU 6 HD13 0.02 0.01 -0.16 -0.04 0.93 0.77 2w4pA1 LEU 6 HD23 0.02 -0.02 -0.19 -0.04 0.89 0.65 2w4pA1 ILE 7 H 0.02 0.62 0.34 -0.55 8.25 8.68 2w4pA1 ILE 7 HA 0.02 0.24 1.11 -0.75 4.18 4.80 2w4pA1 ILE 7 HB 0.01 0.08 0.07 -0.04 1.89 2.02 2w4pA1 ILE 7 HG12 0.00 -0.04 -0.05 -0.04 1.49 1.37 2w4pA1 ILE 7 HG13 0.01 0.01 -0.19 -0.04 1.21 0.99 2w4pA1 ILE 7 HG23 0.01 -0.03 -0.24 -0.04 0.93 0.63 2w4pA1 ILE 7 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.69 2w4pA1 SER 8 H 0.04 0.68 0.41 -0.55 8.46 9.03 2w4pA1 SER 8 HA 0.05 0.36 1.00 -0.75 4.49 5.14 2w4pA1 SER 8 HB2 0.08 -0.07 0.01 -0.04 3.95 3.93 2w4pA1 SER 8 HB3 0.07 0.03 0.08 -0.04 3.93 4.07 2w4pA1 VAL 9 H 0.05 0.50 0.34 -0.55 8.24 8.58 2w4pA1 VAL 9 HA 0.07 0.21 0.58 -0.75 4.13 4.24 2w4pA1 VAL 9 HB 0.01 -0.00 -0.19 -0.04 2.12 1.89 2w4pA1 VAL 9 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 2w4pA1 VAL 9 HG23 0.10 0.03 -0.04 -0.04 0.95 1.01 2w4pA1 ASP 10 H 0.10 0.65 0.25 -0.55 8.40 8.86 2w4pA1 ASP 10 HA -0.04 0.18 1.09 -0.75 4.63 5.11 2w4pA1 ASP 10 HB2 0.07 -0.06 0.07 -0.04 2.71 2.75 2w4pA1 ASP 10 HB3 -0.01 0.02 0.06 -0.04 2.70 2.73 2w4pA1 TYR 11 H -0.34 0.59 0.35 -0.55 8.29 8.34 2w4pA1 TYR 11 HA 0.02 0.40 1.10 -0.75 4.56 5.34 2w4pA1 TYR 11 HB2 0.05 0.03 -0.03 -0.04 3.06 3.06 2w4pA1 TYR 11 HB3 0.37 0.01 -0.27 -0.04 2.98 3.04 2w4pA1 TYR 11 HD2 -0.01 0.03 -0.34 -0.04 7.15 6.79 2w4pA1 TYR 11 HE2 -0.06 0.03 -0.32 -0.04 6.85 6.46 2w4pA1 GLU 12 H -0.02 0.58 0.32 -0.55 8.60 8.94 2w4pA1 GLU 12 HA -0.13 0.28 0.78 -0.75 4.29 4.47 2w4pA1 GLU 12 HB2 -0.07 0.01 -0.01 -0.04 2.09 1.98 2w4pA1 GLU 12 HB3 0.09 -0.04 0.08 -0.04 1.99 2.08 2w4pA1 GLU 12 HG2 -0.66 0.01 -0.25 -0.04 2.34 1.40 2w4pA1 GLU 12 HG3 -0.28 0.04 -0.02 -0.04 2.34 2.03 2w4pA1 ILE 13 H -0.21 0.60 0.37 -0.55 8.25 8.46 2w4pA1 ILE 13 HA 0.01 0.28 0.98 -0.75 4.18 4.69 2w4pA1 ILE 13 HB -0.32 -0.15 0.11 -0.04 1.89 1.49 2w4pA1 ILE 13 HG12 0.20 0.01 -0.12 -0.04 1.49 1.54 2w4pA1 ILE 13 HG13 0.19 -0.00 -0.09 -0.04 1.21 1.27 2w4pA1 ILE 13 HG23 -0.05 0.04 -0.15 -0.04 0.93 0.73 2w4pA1 ILE 13 HD13 0.07 0.06 -0.26 -0.04 0.88 0.71 2w4pA1 PHE 14 H 0.19 0.80 0.45 -0.55 8.34 9.24 2w4pA1 PHE 14 HA -0.10 0.08 0.79 -0.75 4.62 4.64 2w4pA1 PHE 14 HB2 -0.06 0.01 0.22 -0.04 3.15 3.28 2w4pA1 PHE 14 HB3 -0.06 0.02 0.07 -0.04 3.06 3.06 2w4pA1 PHE 14 HD2 -0.07 0.10 -0.03 -0.04 7.28 7.24 2w4pA1 PHE 14 HE2 -0.05 0.01 -0.09 -0.04 7.38 7.20 2w4pA1 PHE 14 HZ -0.04 -0.02 -0.08 -0.04 7.32 7.14 2w4pA1 GLY 15 H -0.06 0.35 0.27 -0.55 8.43 8.44 2w4pA1 GLY 15 HA2 -0.02 0.02 0.26 -0.51 4.01 3.76 2w4pA1 GLY 15 HA3 -0.07 0.25 1.00 -0.51 4.01 4.68 2w4pA1 LYS 16 H -0.47 0.48 0.24 -0.55 8.42 8.11 2w4pA1 LYS 16 HA -0.18 0.04 0.76 -0.75 4.32 4.19 2w4pA1 LYS 16 HB2 -0.60 0.01 0.20 -0.04 1.87 1.44 2w4pA1 LYS 16 HB3 -0.75 -0.13 0.37 -0.04 1.79 1.25 2w4pA1 LYS 16 HG2 -0.10 -0.01 -0.07 -0.04 1.46 1.23 2w4pA1 LYS 16 HG3 -0.10 -0.02 0.07 -0.04 1.46 1.37 2w4pA1 LYS 16 HD2 0.07 -0.03 0.06 -0.04 1.69 1.75 2w4pA1 LYS 16 HD3 0.03 0.15 0.09 -0.04 1.68 1.91 2w4pA1 LYS 16 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2w4pA1 LYS 16 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 2w4pA1 VAL 17 H -0.15 0.22 0.17 -0.55 8.24 7.93 2w4pA1 VAL 17 HA -0.03 0.19 0.83 -0.75 4.13 4.36 2w4pA1 VAL 17 HB -0.84 -0.11 -0.00 -0.04 2.12 1.12 2w4pA1 VAL 17 HG13 -0.30 -0.01 -0.58 -0.04 0.97 0.04 2w4pA1 VAL 17 HG23 -0.28 0.06 -0.06 -0.04 0.95 0.62 2w4pA1 GLN 18 H -0.09 0.18 0.18 -0.55 8.47 8.19 2w4pA1 GLN 18 HA -0.04 0.04 0.93 -0.75 4.36 4.54 2w4pA1 GLN 18 HB2 -0.07 0.07 0.13 -0.04 2.15 2.24 2w4pA1 GLN 18 HB3 -0.06 -0.06 0.16 -0.04 2.02 2.02 2w4pA1 GLN 18 HG2 -0.09 -0.01 -0.11 -0.04 2.40 2.15 2w4pA1 GLN 18 HG3 -0.12 0.21 -0.20 -0.04 2.39 2.24 2w4pA1 GLN 18 HE21 -0.06 0.12 0.08 -0.04 6.97 7.07 2w4pA1 GLN 18 HE22 -0.11 0.32 -0.21 -0.04 7.69 7.65 2w4pA1 GLY 19 H -0.08 0.11 0.15 -0.55 8.43 8.06 2w4pA1 GLY 19 HA2 -0.16 0.01 0.33 -0.51 4.01 3.69 2w4pA1 GLY 19 HA3 -0.08 0.18 0.43 -0.51 4.01 4.03 2w4pA1 VAL 20 H -0.04 -0.06 -0.47 -0.55 8.24 7.12 2w4pA1 VAL 20 HA 0.04 0.31 0.73 -0.75 4.13 4.46 2w4pA1 VAL 20 HB 0.07 -0.07 -0.10 -0.04 2.12 1.98 2w4pA1 VAL 20 HG13 0.02 0.09 -0.37 -0.04 0.97 0.67 2w4pA1 VAL 20 HG23 0.11 0.01 -0.40 -0.04 0.95 0.63 2w4pA1 PHE 21 H -0.38 0.08 -0.09 -0.55 8.34 7.40 2w4pA1 PHE 21 HA 0.13 -0.03 0.31 -0.75 4.62 4.28 2w4pA1 PHE 21 HB2 0.17 0.23 0.04 -0.04 3.15 3.55 2w4pA1 PHE 21 HB3 0.24 -0.06 0.20 -0.04 3.06 3.39 2w4pA1 PHE 21 HD2 0.07 0.00 -0.18 -0.04 7.28 7.13 2w4pA1 PHE 21 HE2 0.05 0.05 -0.04 -0.04 7.38 7.39 2w4pA1 PHE 21 HZ 0.04 0.04 -0.03 -0.04 7.32 7.33 2w4pA1 PHE 22 H 0.25 0.05 -0.28 -0.55 8.34 7.81 2w4pA1 PHE 22 HA 0.15 0.09 0.30 -0.75 4.62 4.41 2w4pA1 PHE 22 HB2 0.02 0.09 0.04 -0.04 3.15 3.26 2w4pA1 PHE 22 HB3 0.07 -0.02 0.04 -0.04 3.06 3.10 2w4pA1 PHE 22 HD2 0.05 0.01 -0.17 -0.04 7.28 7.13 2w4pA1 PHE 22 HE2 0.02 0.09 -0.13 -0.04 7.38 7.32 2w4pA1 PHE 22 HZ -0.08 0.11 -0.09 -0.04 7.32 7.22 2w4pA1 ARG 23 H 0.29 0.04 -0.15 -0.55 8.46 8.09 2w4pA1 ARG 23 HA 0.34 0.13 0.41 -0.75 4.34 4.46 2w4pA1 ARG 23 HB2 0.17 -0.03 0.05 -0.04 1.90 2.05 2w4pA1 ARG 23 HB3 0.20 0.07 -0.03 -0.04 1.80 2.00 2w4pA1 ARG 23 HG2 0.21 0.04 -0.14 -0.04 1.67 1.74 2w4pA1 ARG 23 HG3 0.19 -0.06 0.00 -0.04 1.67 1.76 2w4pA1 ARG 23 HD2 0.13 0.10 -0.03 -0.04 3.22 3.38 2w4pA1 ARG 23 HD3 0.09 -0.06 -0.04 -0.04 3.22 3.16 2w4pA1 LYS 24 H 0.22 0.05 -0.16 -0.55 8.42 7.97 2w4pA1 LYS 24 HA 0.08 0.07 0.45 -0.75 4.32 4.16 2w4pA1 LYS 24 HB2 0.18 -0.04 0.10 -0.04 1.87 2.07 2w4pA1 LYS 24 HB3 0.23 0.11 0.08 -0.04 1.79 2.18 2w4pA1 LYS 24 HG2 -0.06 -0.02 0.03 -0.04 1.46 1.37 2w4pA1 LYS 24 HG3 0.00 0.01 0.01 -0.04 1.46 1.45 2w4pA1 LYS 24 HD2 -0.41 0.05 -0.25 -0.04 1.69 1.05 2w4pA1 LYS 24 HD3 -0.30 0.01 -0.11 -0.04 1.68 1.23 2w4pA1 LYS 24 HE2 -0.02 -0.05 0.00 -0.04 2.99 2.87 2w4pA1 LYS 24 HE3 -0.20 0.03 -0.02 -0.04 2.99 2.76 2w4pA1 HIS 25 H 0.30 0.37 -0.32 -0.55 8.41 8.21 2w4pA1 HIS 25 HA -0.00 0.05 0.34 -0.75 4.63 4.26 2w4pA1 HIS 25 HB2 0.10 0.05 0.08 -0.04 3.26 3.45 2w4pA1 HIS 25 HB3 0.30 0.05 -0.09 -0.04 3.20 3.41 2w4pA1 HIS 25 HD2 0.15 0.18 0.11 -0.04 6.97 7.37 2w4pA1 HIS 25 HE1 0.00 0.02 0.02 -0.04 7.75 7.74 2w4pA1 THR 26 H 0.17 0.44 -0.20 -0.55 8.28 8.15 2w4pA1 THR 26 HA -0.36 0.04 0.39 -0.75 4.39 3.70 2w4pA1 THR 26 HB 0.24 0.02 0.08 -0.04 4.32 4.62 2w4pA1 THR 26 HG23 0.19 -0.01 -0.18 -0.04 1.22 1.18 2w4pA1 GLN 27 H -0.04 0.57 -0.16 -0.55 8.47 8.29 2w4pA1 GLN 27 HA -0.72 0.02 0.26 -0.75 4.36 3.17 2w4pA1 GLN 27 HB2 0.08 -0.05 -0.03 -0.04 2.15 2.11 2w4pA1 GLN 27 HB3 -0.04 0.09 0.11 -0.04 2.02 2.13 2w4pA1 GLN 27 HG2 -0.07 -0.02 -0.23 -0.04 2.40 2.04 2w4pA1 GLN 27 HG3 0.09 0.17 -0.02 -0.04 2.39 2.59 2w4pA1 GLN 27 HE21 0.09 -0.10 0.09 -0.04 6.97 7.01 2w4pA1 GLN 27 HE22 0.15 0.57 0.27 -0.04 7.69 8.64 2w4pA1 ALA 28 H -0.21 0.44 -0.22 -0.55 8.40 7.87 2w4pA1 ALA 28 HA -0.20 0.02 0.35 -0.75 4.34 3.76 2w4pA1 ALA 28 HB3 -0.20 0.02 0.09 -0.04 1.41 1.28 2w4pA1 GLU 29 H -0.50 0.59 -0.15 -0.55 8.60 8.00 2w4pA1 GLU 29 HA -0.46 0.02 0.42 -0.75 4.29 3.52 2w4pA1 GLU 29 HB2 -1.08 0.09 0.10 -0.04 2.09 1.16 2w4pA1 GLU 29 HB3 -1.45 0.03 0.08 -0.04 1.99 0.61 2w4pA1 GLU 29 HG2 -2.56 -0.01 -0.05 -0.04 2.34 -0.32 2w4pA1 GLU 29 HG3 -0.91 -0.03 -0.12 -0.04 2.34 1.25 2w4pA1 GLY 30 H -0.72 0.66 -0.15 -0.55 8.43 7.68 2w4pA1 GLY 30 HA2 -0.37 -0.03 0.33 -0.51 4.01 3.42 2w4pA1 GLY 30 HA3 -0.84 0.07 0.18 -0.51 4.01 2.91 2w4pA1 LYS 31 H -0.39 0.55 -0.19 -0.55 8.42 7.83 2w4pA1 LYS 31 HA -0.08 0.09 0.55 -0.75 4.32 4.13 2w4pA1 LYS 31 HB2 -0.17 0.11 0.17 -0.04 1.87 1.94 2w4pA1 LYS 31 HB3 -0.09 -0.06 0.03 -0.04 1.79 1.64 2w4pA1 LYS 31 HG2 0.00 -0.03 0.06 -0.04 1.46 1.45 2w4pA1 LYS 31 HG3 -0.13 0.07 0.07 -0.04 1.46 1.43 2w4pA1 LYS 31 HD2 -0.07 0.00 -0.06 -0.04 1.69 1.52 2w4pA1 LYS 31 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.58 2w4pA1 LYS 31 HE2 0.11 -0.11 0.11 -0.04 2.99 3.06 2w4pA1 LYS 31 HE3 0.05 0.02 0.06 -0.04 2.99 3.08 2w4pA1 LYS 32 H -0.24 0.54 -0.12 -0.55 8.42 8.05 2w4pA1 LYS 32 HA -0.12 -0.02 0.37 -0.75 4.32 3.80 2w4pA1 LYS 32 HB2 -0.18 0.05 0.14 -0.04 1.87 1.83 2w4pA1 LYS 32 HB3 -0.25 0.11 0.17 -0.04 1.79 1.78 2w4pA1 LYS 32 HG2 -0.12 -0.00 -0.09 -0.04 1.46 1.20 2w4pA1 LYS 32 HG3 -0.10 -0.05 0.05 -0.04 1.46 1.32 2w4pA1 LYS 32 HD2 -0.12 -0.02 -0.02 -0.04 1.69 1.49 2w4pA1 LYS 32 HD3 -0.15 0.00 -0.03 -0.04 1.68 1.46 2w4pA1 LYS 32 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 2w4pA1 LYS 32 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 2w4pA1 LEU 33 H -0.25 0.47 -0.30 -0.55 8.37 7.75 2w4pA1 LEU 33 HA -0.17 0.06 0.47 -0.75 4.35 3.95 2w4pA1 LEU 33 HB2 -0.25 0.05 0.03 -0.04 1.64 1.42 2w4pA1 LEU 33 HB3 -0.24 -0.09 0.11 -0.04 1.64 1.38 2w4pA1 LEU 33 HG -0.43 0.20 0.00 -0.04 1.64 1.37 2w4pA1 LEU 33 HD13 -0.59 -0.02 -0.10 -0.04 0.93 0.17 2w4pA1 LEU 33 HD23 -0.55 -0.02 -0.08 -0.04 0.89 0.20 2w4pA1 GLY 34 H -0.10 0.43 -0.53 -0.55 8.43 7.68 2w4pA1 GLY 34 HA2 -0.03 0.05 0.31 -0.51 4.01 3.83 2w4pA1 GLY 34 HA3 -0.03 -0.02 0.40 -0.51 4.01 3.85 2w4pA1 LEU 35 H -0.04 0.60 0.01 -0.55 8.37 8.39 2w4pA1 LEU 35 HA 0.05 0.19 0.91 -0.75 4.35 4.74 2w4pA1 LEU 35 HB2 0.07 -0.05 -0.05 -0.04 1.64 1.57 2w4pA1 LEU 35 HB3 0.13 0.00 0.04 -0.04 1.64 1.77 2w4pA1 LEU 35 HG -0.07 0.05 -0.33 -0.04 1.64 1.25 2w4pA1 LEU 35 HD13 -0.06 0.00 -0.16 -0.04 0.93 0.67 2w4pA1 LEU 35 HD23 -0.00 -0.03 -0.33 -0.04 0.89 0.49 2w4pA1 VAL 36 H 0.09 0.49 0.33 -0.55 8.24 8.60 2w4pA1 VAL 36 HA 0.18 0.15 0.50 -0.75 4.13 4.21 2w4pA1 VAL 36 HB 0.15 -0.04 -0.00 -0.04 2.12 2.18 2w4pA1 VAL 36 HG13 0.10 0.03 -0.36 -0.04 0.97 0.70 2w4pA1 VAL 36 HG23 0.12 0.05 -0.02 -0.04 0.95 1.06 2w4pA1 GLY 37 H -0.25 0.60 0.40 -0.55 8.43 8.64 2w4pA1 GLY 37 HA2 -0.79 -0.07 0.28 -0.51 4.01 2.92 2w4pA1 GLY 37 HA3 -0.66 0.40 0.90 -0.51 4.01 4.15 2w4pA1 TRP 38 H -0.95 0.54 0.41 -0.55 7.97 7.42 2w4pA1 TRP 38 HA -0.44 0.22 0.86 -0.75 4.62 4.50 2w4pA1 TRP 38 HB2 -0.15 0.02 0.09 -0.04 3.23 3.14 2w4pA1 TRP 38 HB3 -0.34 0.05 -0.18 -0.04 3.23 2.72 2w4pA1 TRP 38 HD1 -1.10 -0.03 -0.14 -0.04 7.22 5.91 2w4pA1 TRP 38 HE1 -0.13 0.04 -0.08 -0.04 10.20 10.00 2w4pA1 TRP 38 HE3 -0.09 0.02 -0.33 -0.04 7.59 7.15 2w4pA1 TRP 38 HZ2 -0.07 0.04 -0.15 -0.04 7.44 7.22 2w4pA1 TRP 38 HZ3 -0.10 0.00 -0.24 -0.04 7.13 6.75 2w4pA1 TRP 38 HH2 -0.10 0.01 -0.16 -0.04 7.19 6.89 2w4pA1 VAL 39 H 0.33 0.52 0.44 -0.55 8.24 8.97 2w4pA1 VAL 39 HA 0.02 0.31 0.83 -0.75 4.13 4.53 2w4pA1 VAL 39 HB 0.50 0.08 -0.18 -0.04 2.12 2.48 2w4pA1 VAL 39 HG13 0.35 0.01 -0.02 -0.04 0.97 1.27 2w4pA1 VAL 39 HG23 0.35 -0.01 -0.06 -0.04 0.95 1.18 2w4pA1 GLN 40 H 0.12 0.64 0.42 -0.55 8.47 9.10 2w4pA1 GLN 40 HA 0.16 0.15 0.57 -0.75 4.36 4.48 2w4pA1 GLN 40 HB2 0.12 -0.07 0.12 -0.04 2.15 2.28 2w4pA1 GLN 40 HB3 0.25 -0.03 -0.10 -0.04 2.02 2.09 2w4pA1 GLN 40 HG2 0.49 0.07 -0.12 -0.04 2.40 2.80 2w4pA1 GLN 40 HG3 0.13 -0.06 -0.44 -0.04 2.39 1.98 2w4pA1 GLN 40 HE21 0.09 0.00 -0.09 -0.04 6.97 6.94 2w4pA1 GLN 40 HE22 0.26 -0.04 -0.15 -0.04 7.69 7.72 2w4pA1 ASN 41 H 0.06 0.27 0.21 -0.55 8.53 8.52 2w4pA1 ASN 41 HA -0.03 0.27 0.91 -0.75 4.76 5.16 2w4pA1 ASN 41 HB2 0.01 -0.11 0.18 -0.04 2.88 2.93 2w4pA1 ASN 41 HB3 -0.02 0.12 0.06 -0.04 2.79 2.91 2w4pA1 ASN 41 HD21 -0.00 -0.11 0.07 -0.04 7.03 6.95 2w4pA1 ASN 41 HD22 0.00 0.02 0.06 -0.04 7.74 7.79 2w4pA1 THR 42 H -0.07 0.57 0.22 -0.55 8.28 8.45 2w4pA1 THR 42 HA -0.01 0.24 0.93 -0.75 4.39 4.80 2w4pA1 THR 42 HB -0.03 -0.02 0.10 -0.04 4.32 4.32 2w4pA1 THR 42 HG23 -0.06 0.07 -0.26 -0.04 1.22 0.92 2w4pA1 ASP 43 H -0.02 0.19 0.15 -0.55 8.40 8.17 2w4pA1 ASP 43 HA -0.02 0.14 0.39 -0.75 4.63 4.39 2w4pA1 ASP 43 HB2 -0.01 0.06 0.11 -0.04 2.71 2.83 2w4pA1 ASP 43 HB3 -0.01 0.03 0.10 -0.04 2.70 2.78 2w4pA1 ARG 44 H -0.05 -0.01 -0.23 -0.55 8.46 7.63 2w4pA1 ARG 44 HA -0.03 0.28 0.85 -0.75 4.34 4.69 2w4pA1 ARG 44 HB2 -0.00 0.07 0.16 -0.04 1.90 2.09 2w4pA1 ARG 44 HB3 -0.01 0.00 0.03 -0.04 1.80 1.78 2w4pA1 ARG 44 HG2 -0.07 -0.09 -0.01 -0.04 1.67 1.46 2w4pA1 ARG 44 HG3 -0.11 -0.00 -0.06 -0.04 1.67 1.45 2w4pA1 ARG 44 HD2 0.07 0.04 0.01 -0.04 3.22 3.30 2w4pA1 ARG 44 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 2w4pA1 GLY 45 H -0.06 0.35 -0.41 -0.55 8.43 7.76 2w4pA1 GLY 45 HA2 -0.08 0.02 0.33 -0.51 4.01 3.77 2w4pA1 GLY 45 HA3 -0.08 0.11 0.49 -0.51 4.01 4.02 2w4pA1 THR 46 H -0.18 -0.10 -0.36 -0.55 8.28 7.08 2w4pA1 THR 46 HA -0.32 0.25 0.84 -0.75 4.39 4.40 2w4pA1 THR 46 HB -0.61 0.16 0.11 -0.04 4.32 3.94 2w4pA1 THR 46 HG23 -0.89 0.01 -0.09 -0.04 1.22 0.21 2w4pA1 VAL 47 H -0.34 0.49 0.34 -0.55 8.24 8.19 2w4pA1 VAL 47 HA -0.12 0.24 1.02 -0.75 4.13 4.52 2w4pA1 VAL 47 HB -0.44 0.00 0.13 -0.04 2.12 1.77 2w4pA1 VAL 47 HG13 0.16 -0.00 -0.14 -0.04 0.97 0.95 2w4pA1 VAL 47 HG23 -0.37 -0.02 -0.11 -0.04 0.95 0.40 2w4pA1 GLN 48 H -0.07 0.69 0.38 -0.55 8.47 8.93 2w4pA1 GLN 48 HA -0.37 0.33 1.07 -0.75 4.36 4.64 2w4pA1 GLN 48 HB2 -0.14 -0.09 -0.19 -0.04 2.15 1.69 2w4pA1 GLN 48 HB3 -0.03 -0.06 -0.07 -0.04 2.02 1.82 2w4pA1 GLN 48 HG2 -0.27 0.02 -0.07 -0.04 2.40 2.04 2w4pA1 GLN 48 HG3 -0.20 0.16 0.14 -0.04 2.39 2.45 2w4pA1 GLN 48 HE21 0.05 -0.03 -0.06 -0.04 6.97 6.89 2w4pA1 GLN 48 HE22 0.00 0.04 -0.06 -0.04 7.69 7.63 2w4pA1 GLY 49 H -1.25 0.61 0.43 -0.55 8.43 7.67 2w4pA1 GLY 49 HA2 -3.10 -0.04 0.29 -0.51 4.01 0.66 2w4pA1 GLY 49 HA3 -1.41 0.32 0.62 -0.51 4.01 3.03 2w4pA1 GLN 50 H -1.76 0.24 0.36 -0.55 8.47 6.77 2w4pA1 GLN 50 HA -0.21 0.27 0.80 -0.75 4.36 4.46 2w4pA1 GLN 50 HB2 -0.33 -0.10 0.08 -0.04 2.15 1.76 2w4pA1 GLN 50 HB3 -0.06 0.06 0.07 -0.04 2.02 2.05 2w4pA1 GLN 50 HG2 -0.03 0.05 0.07 -0.04 2.40 2.44 2w4pA1 GLN 50 HG3 -0.14 -0.08 -0.28 -0.04 2.39 1.84 2w4pA1 GLN 50 HE21 0.22 -0.00 -0.06 -0.04 6.97 7.09 2w4pA1 GLN 50 HE22 0.15 0.02 -0.08 -0.04 7.69 7.74 2w4pA1 LEU 51 H 0.04 0.58 0.36 -0.55 8.37 8.80 2w4pA1 LEU 51 HA -0.01 0.28 0.99 -0.75 4.35 4.86 2w4pA1 LEU 51 HB2 0.04 -0.06 0.07 -0.04 1.64 1.65 2w4pA1 LEU 51 HB3 0.04 0.04 -0.02 -0.04 1.64 1.66 2w4pA1 LEU 51 HG 0.13 -0.06 -0.26 -0.04 1.64 1.41 2w4pA1 LEU 51 HD13 -0.06 0.00 -0.17 -0.04 0.93 0.67 2w4pA1 LEU 51 HD23 0.13 0.04 -0.15 -0.04 0.89 0.88 2w4pA1 GLN 52 H 0.02 0.75 0.36 -0.55 8.47 9.06 2w4pA1 GLN 52 HA 0.04 0.39 1.11 -0.75 4.36 5.15 2w4pA1 GLN 52 HB2 0.10 -0.07 0.05 -0.04 2.15 2.19 2w4pA1 GLN 52 HB3 0.09 0.00 0.06 -0.04 2.02 2.12 2w4pA1 GLN 52 HG2 0.09 0.08 0.01 -0.04 2.40 2.54 2w4pA1 GLN 52 HG3 0.08 -0.06 -0.35 -0.04 2.39 2.02 2w4pA1 GLN 52 HE21 0.21 0.01 -0.01 -0.04 6.97 7.14 2w4pA1 GLN 52 HE22 0.19 0.04 -0.05 -0.04 7.69 7.83 2w4pA1 GLY 53 H 0.03 0.56 0.36 -0.55 8.43 8.84 2w4pA1 GLY 53 HA2 0.03 0.04 0.44 -0.51 4.01 4.01 2w4pA1 GLY 53 HA3 0.02 0.18 0.53 -0.51 4.01 4.23 2w4pA1 PRO 54 HA 0.01 0.27 0.61 -0.51 4.44 4.82 2w4pA1 PRO 54 HB2 0.00 -0.11 0.08 -0.04 2.28 2.20 2w4pA1 PRO 54 HB3 0.00 0.03 0.14 -0.04 2.02 2.16 2w4pA1 PRO 54 HG2 0.00 0.12 0.12 -0.04 2.03 2.23 2w4pA1 PRO 54 HG3 0.01 0.05 0.11 -0.04 2.03 2.15 2w4pA1 PRO 54 HD2 0.00 0.21 0.22 -0.04 3.68 4.08 2w4pA1 PRO 54 HD3 0.01 0.17 0.25 -0.04 3.65 4.04 2w4pA1 ILE 55 H 0.00 0.30 0.25 -0.55 8.25 8.25 2w4pA1 ILE 55 HA -0.00 0.08 0.20 -0.75 4.18 3.71 2w4pA1 ILE 55 HB 0.00 -0.02 0.15 -0.04 1.89 1.97 2w4pA1 ILE 55 HG12 -0.00 0.00 -0.03 -0.04 1.49 1.42 2w4pA1 ILE 55 HG13 0.00 0.14 0.07 -0.04 1.21 1.38 2w4pA1 ILE 55 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 2w4pA1 ILE 55 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 2w4pA1 SER 56 H 0.00 0.12 -0.09 -0.55 8.46 7.94 2w4pA1 SER 56 HA 0.01 0.07 0.34 -0.75 4.49 4.16 2w4pA1 SER 56 HB2 0.02 0.05 0.03 -0.04 3.95 4.02 2w4pA1 SER 56 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 2w4pA1 LYS 57 H 0.00 0.12 -0.30 -0.55 8.42 7.69 2w4pA1 LYS 57 HA -0.01 0.06 0.47 -0.75 4.32 4.08 2w4pA1 LYS 57 HB2 -0.01 0.04 0.07 -0.04 1.87 1.92 2w4pA1 LYS 57 HB3 -0.05 0.11 -0.09 -0.04 1.79 1.72 2w4pA1 LYS 57 HG2 -0.05 0.47 0.12 -0.04 1.46 1.96 2w4pA1 LYS 57 HG3 -0.02 -0.11 0.01 -0.04 1.46 1.30 2w4pA1 LYS 57 HD2 -0.00 -0.05 0.00 -0.04 1.69 1.60 2w4pA1 LYS 57 HD3 -0.00 -0.17 0.03 -0.04 1.68 1.49 2w4pA1 LYS 57 HE2 -0.00 -0.10 0.07 -0.04 2.99 2.91 2w4pA1 LYS 57 HE3 -0.01 0.12 0.09 -0.04 2.99 3.15 2w4pA1 VAL 58 H -0.01 0.52 -0.17 -0.55 8.24 8.03 2w4pA1 VAL 58 HA -0.03 0.04 0.41 -0.75 4.13 3.80 2w4pA1 VAL 58 HB -0.02 0.05 -0.05 -0.04 2.12 2.05 2w4pA1 VAL 58 HG13 -0.06 -0.02 -0.28 -0.04 0.97 0.58 2w4pA1 VAL 58 HG23 0.00 0.04 -0.29 -0.04 0.95 0.66 2w4pA1 ARG 59 H -0.01 0.67 -0.19 -0.55 8.46 8.38 2w4pA1 ARG 59 HA -0.08 -0.01 0.28 -0.75 4.34 3.78 2w4pA1 ARG 59 HB2 0.01 0.11 0.13 -0.04 1.90 2.11 2w4pA1 ARG 59 HB3 -0.01 -0.03 -0.05 -0.04 1.80 1.67 2w4pA1 ARG 59 HG2 -0.03 0.04 0.02 -0.04 1.67 1.66 2w4pA1 ARG 59 HG3 -0.02 -0.05 -0.05 -0.04 1.67 1.51 2w4pA1 ARG 59 HD2 -0.04 0.00 -0.03 -0.04 3.22 3.12 2w4pA1 ARG 59 HD3 -0.09 -0.03 -0.03 -0.04 3.22 3.03 2w4pA1 HIS 60 H 0.11 0.49 -0.21 -0.55 8.41 8.25 2w4pA1 HIS 60 HA 0.02 -0.00 0.48 -0.75 4.63 4.37 2w4pA1 HIS 60 HB2 -0.01 0.02 0.12 -0.04 3.26 3.35 2w4pA1 HIS 60 HB3 -0.03 0.15 0.18 -0.04 3.20 3.47 2w4pA1 HIS 60 HD2 -0.02 -0.00 -0.01 -0.04 6.97 6.90 2w4pA1 HIS 60 HE1 0.04 -0.01 -0.07 -0.04 7.75 7.66 2w4pA1 MET 61 H 0.02 0.56 -0.17 -0.55 8.47 8.32 2w4pA1 MET 61 HA 0.06 -0.02 0.29 -0.75 4.52 4.10 2w4pA1 MET 61 HB2 -0.15 0.07 0.04 -0.04 2.15 2.07 2w4pA1 MET 61 HB3 -0.05 0.12 0.08 -0.04 2.03 2.14 2w4pA1 MET 61 HG2 -0.10 -0.00 -0.10 -0.04 2.63 2.39 2w4pA1 MET 61 HG3 -0.04 -0.05 -0.19 -0.04 2.56 2.24 2w4pA1 MET 61 HE3 -0.38 -0.00 -0.06 -0.04 2.10 1.62 2w4pA1 GLN 62 H -0.01 0.60 -0.27 -0.55 8.47 8.24 2w4pA1 GLN 62 HA 0.08 -0.03 0.34 -0.75 4.36 4.00 2w4pA1 GLN 62 HB2 -0.18 0.16 0.10 -0.04 2.15 2.19 2w4pA1 GLN 62 HB3 -0.53 -0.05 -0.06 -0.04 2.02 1.34 2w4pA1 GLN 62 HG2 -0.77 -0.06 -0.11 -0.04 2.40 1.42 2w4pA1 GLN 62 HG3 -0.24 0.22 -0.11 -0.04 2.39 2.22 2w4pA1 GLN 62 HE21 -0.47 -0.03 -0.09 -0.04 6.97 6.34 2w4pA1 GLN 62 HE22 -1.88 -0.01 -0.10 -0.04 7.69 5.66 2w4pA1 GLU 63 H 0.09 0.54 -0.16 -0.55 8.60 8.52 2w4pA1 GLU 63 HA 0.11 0.00 0.41 -0.75 4.29 4.06 2w4pA1 GLU 63 HB2 0.10 0.19 0.18 -0.04 2.09 2.51 2w4pA1 GLU 63 HB3 0.05 -0.06 0.01 -0.04 1.99 1.95 2w4pA1 GLU 63 HG2 0.03 -0.06 0.02 -0.04 2.34 2.30 2w4pA1 GLU 63 HG3 0.03 0.23 0.07 -0.04 2.34 2.63 2w4pA1 TRP 64 H 0.34 0.58 -0.15 -0.55 7.97 8.20 2w4pA1 TRP 64 HA 0.04 0.00 0.44 -0.75 4.62 4.35 2w4pA1 TRP 64 HB2 0.10 0.05 0.06 -0.04 3.23 3.40 2w4pA1 TRP 64 HB3 0.00 0.18 0.11 -0.04 3.23 3.49 2w4pA1 TRP 64 HD1 0.03 0.01 -0.01 -0.04 7.22 7.21 2w4pA1 TRP 64 HE1 -0.03 0.04 -0.05 -0.04 10.20 10.11 2w4pA1 TRP 64 HE3 -0.07 0.11 -0.22 -0.04 7.59 7.36 2w4pA1 TRP 64 HZ2 -0.10 0.04 -0.32 -0.04 7.44 7.02 2w4pA1 TRP 64 HZ3 -0.19 -0.03 -0.11 -0.04 7.13 6.77 2w4pA1 TRP 64 HH2 -0.34 -0.09 -0.45 -0.04 7.19 6.27 2w4pA1 LEU 65 H 0.33 0.55 -0.26 -0.55 8.37 8.44 2w4pA1 LEU 65 HA 0.07 -0.04 0.40 -0.75 4.35 4.02 2w4pA1 LEU 65 HB2 0.34 0.17 0.01 -0.04 1.64 2.12 2w4pA1 LEU 65 HB3 0.18 -0.09 -0.05 -0.04 1.64 1.64 2w4pA1 LEU 65 HG 0.37 0.14 -0.05 -0.04 1.64 2.05 2w4pA1 LEU 65 HD13 -0.27 -0.02 -0.20 -0.04 0.93 0.39 2w4pA1 LEU 65 HD23 0.31 -0.03 -0.11 -0.04 0.89 1.02 2w4pA1 GLU 66 H 0.14 0.31 -0.46 -0.55 8.60 8.05 2w4pA1 GLU 66 HA 0.07 0.03 0.71 -0.75 4.29 4.34 2w4pA1 GLU 66 HB2 0.11 0.11 0.16 -0.04 2.09 2.43 2w4pA1 GLU 66 HB3 0.08 -0.04 -0.02 -0.04 1.99 1.97 2w4pA1 GLU 66 HG2 0.18 -0.09 0.02 -0.04 2.34 2.41 2w4pA1 GLU 66 HG3 0.37 0.17 -0.06 -0.04 2.34 2.78 2w4pA1 THR 67 H -0.04 0.23 -0.06 -0.55 8.28 7.86 2w4pA1 THR 67 HA -0.03 0.24 0.95 -0.75 4.39 4.80 2w4pA1 THR 67 HB -0.04 -0.02 0.02 -0.04 4.32 4.24 2w4pA1 THR 67 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.06 2w4pA1 ARG 68 H -0.30 0.33 0.06 -0.55 8.46 8.00 2w4pA1 ARG 68 HA -0.26 0.24 0.90 -0.75 4.34 4.48 2w4pA1 ARG 68 HB2 -0.83 -0.03 0.23 -0.04 1.90 1.23 2w4pA1 ARG 68 HB3 -0.68 0.13 -0.04 -0.04 1.80 1.16 2w4pA1 ARG 68 HG2 -0.14 0.02 -0.07 -0.04 1.67 1.45 2w4pA1 ARG 68 HG3 -0.14 -0.04 -0.32 -0.04 1.67 1.13 2w4pA1 ARG 68 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 2w4pA1 ARG 68 HD3 0.02 -0.03 -0.05 -0.04 3.22 3.12 2w4pA1 GLY 69 H -1.63 0.32 0.09 -0.55 8.43 6.65 2w4pA1 GLY 69 HA2 -2.35 -0.07 0.21 -0.51 4.01 1.28 2w4pA1 GLY 69 HA3 -0.91 0.01 0.45 -0.51 4.01 3.04 2w4pA1 SER 70 H -0.86 -0.03 0.08 -0.55 8.46 7.11 2w4pA1 SER 70 HA -0.39 0.09 0.49 -0.75 4.49 3.93 2w4pA1 SER 70 HB2 -0.39 0.06 0.04 -0.04 3.95 3.62 2w4pA1 SER 70 HB3 -0.17 -0.07 -0.05 -0.04 3.93 3.60 2w4pA1 PRO 71 HA -0.11 0.16 0.27 -0.51 4.44 4.25 2w4pA1 PRO 71 HB2 -0.07 -0.04 0.06 -0.04 2.28 2.20 2w4pA1 PRO 71 HB3 -0.04 0.03 0.07 -0.04 2.02 2.04 2w4pA1 PRO 71 HG2 -0.06 -0.01 0.08 -0.04 2.03 2.00 2w4pA1 PRO 71 HG3 -0.05 0.07 0.08 -0.04 2.03 2.09 2w4pA1 PRO 71 HD2 -0.70 0.04 0.17 -0.04 3.68 3.15 2w4pA1 PRO 71 HD3 -0.63 0.11 0.21 -0.04 3.65 3.29 2w4pA1 LYS 72 H -0.06 0.02 -0.19 -0.55 8.42 7.64 2w4pA1 LYS 72 HA 0.01 0.14 0.51 -0.75 4.32 4.23 2w4pA1 LYS 72 HB2 0.06 -0.05 -0.00 -0.04 1.87 1.84 2w4pA1 LYS 72 HB3 0.05 -0.00 0.08 -0.04 1.79 1.87 2w4pA1 LYS 72 HG2 0.02 0.05 -0.05 -0.04 1.46 1.44 2w4pA1 LYS 72 HG3 0.03 -0.05 -0.00 -0.04 1.46 1.40 2w4pA1 LYS 72 HD2 0.11 -0.02 -0.01 -0.04 1.69 1.73 2w4pA1 LYS 72 HD3 0.06 0.02 0.01 -0.04 1.68 1.72 2w4pA1 LYS 72 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 2w4pA1 LYS 72 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 2w4pA1 SER 73 H -0.04 0.17 -0.36 -0.55 8.46 7.69 2w4pA1 SER 73 HA -0.01 0.09 0.70 -0.75 4.49 4.52 2w4pA1 SER 73 HB2 0.19 0.10 0.09 -0.04 3.95 4.29 2w4pA1 SER 73 HB3 0.18 -0.28 0.06 -0.04 3.93 3.85 2w4pA1 HIS 74 H -0.24 0.17 0.27 -0.55 8.41 8.07 2w4pA1 HIS 74 HA -0.02 0.28 0.44 -0.75 4.63 4.57 2w4pA1 HIS 74 HB2 -0.02 0.03 0.05 -0.04 3.26 3.29 2w4pA1 HIS 74 HB3 -0.02 0.11 0.05 -0.04 3.20 3.30 2w4pA1 HIS 74 HD2 -0.00 0.04 -0.19 -0.04 6.97 6.77 2w4pA1 HIS 74 HE1 -0.00 -0.01 0.04 -0.04 7.75 7.73 2w4pA1 ILE 75 H 0.07 0.31 -0.02 -0.55 8.25 8.06 2w4pA1 ILE 75 HA 0.00 0.04 0.59 -0.75 4.18 4.06 2w4pA1 ILE 75 HB 0.01 0.13 -0.21 -0.04 1.89 1.78 2w4pA1 ILE 75 HG12 0.08 -0.08 -0.32 -0.04 1.49 1.14 2w4pA1 ILE 75 HG13 0.06 -0.08 -0.59 -0.04 1.21 0.56 2w4pA1 ILE 75 HG23 0.03 0.03 -0.28 -0.04 0.93 0.67 2w4pA1 ILE 75 HD13 -0.05 0.06 -0.66 -0.04 0.88 0.19 2w4pA1 ASP 76 H 0.04 0.67 0.49 -0.55 8.40 9.05 2w4pA1 ASP 76 HA 0.05 0.12 0.76 -0.75 4.63 4.80 2w4pA1 ASP 76 HB2 0.08 -0.03 -0.05 -0.04 2.71 2.67 2w4pA1 ASP 76 HB3 0.03 -0.03 -0.02 -0.04 2.70 2.63 2w4pA1 LYS 77 H 0.08 0.36 0.27 -0.55 8.42 8.58 2w4pA1 LYS 77 HA -0.01 0.16 0.69 -0.75 4.32 4.40 2w4pA1 LYS 77 HB2 -0.08 0.09 -0.23 -0.04 1.87 1.61 2w4pA1 LYS 77 HB3 -0.09 -0.12 -0.01 -0.04 1.79 1.53 2w4pA1 LYS 77 HG2 -0.22 -0.05 -0.11 -0.04 1.46 1.04 2w4pA1 LYS 77 HG3 -0.10 -0.02 -0.41 -0.04 1.46 0.89 2w4pA1 LYS 77 HD2 -0.04 0.03 0.12 -0.04 1.69 1.77 2w4pA1 LYS 77 HD3 -0.07 -0.00 0.02 -0.04 1.68 1.58 2w4pA1 LYS 77 HE2 -0.05 0.20 0.00 -0.04 2.99 3.10 2w4pA1 LYS 77 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.94 2w4pA1 ALA 78 H -0.05 0.25 0.14 -0.55 8.40 8.20 2w4pA1 ALA 78 HA -0.08 0.20 0.98 -0.75 4.34 4.69 2w4pA1 ALA 78 HB3 -0.24 0.06 -0.03 -0.04 1.41 1.15 2w4pA1 ASN 79 H -0.04 0.68 0.27 -0.55 8.53 8.89 2w4pA1 ASN 79 HA -0.15 0.14 0.90 -0.75 4.76 4.89 2w4pA1 ASN 79 HB2 0.11 -0.01 0.17 -0.04 2.88 3.11 2w4pA1 ASN 79 HB3 0.01 0.01 -0.09 -0.04 2.79 2.68 2w4pA1 ASN 79 HD21 -0.27 0.00 -0.05 -0.04 7.03 6.67 2w4pA1 ASN 79 HD22 0.10 -0.03 -0.05 -0.04 7.74 7.71 2w4pA1 PHE 80 H 0.02 0.21 0.18 -0.55 8.34 8.20 2w4pA1 PHE 80 HA 0.09 0.41 1.15 -0.75 4.62 5.51 2w4pA1 PHE 80 HB2 0.05 -0.04 0.09 -0.04 3.15 3.21 2w4pA1 PHE 80 HB3 0.06 0.00 0.03 -0.04 3.06 3.12 2w4pA1 PHE 80 HD2 0.09 0.06 -0.07 -0.04 7.28 7.32 2w4pA1 PHE 80 HE2 0.05 0.00 -0.14 -0.04 7.38 7.25 2w4pA1 PHE 80 HZ 0.05 0.15 -0.09 -0.04 7.32 7.39 2w4pA1 ASN 81 H 0.19 0.56 0.25 -0.55 8.53 8.98 2w4pA1 ASN 81 HA 0.12 0.09 0.23 -0.75 4.76 4.44 2w4pA1 ASN 81 HB2 0.07 -0.09 0.23 -0.04 2.88 3.05 2w4pA1 ASN 81 HB3 0.08 0.14 -0.09 -0.04 2.79 2.88 2w4pA1 ASN 81 HD21 0.05 0.00 -0.08 -0.04 7.03 6.96 2w4pA1 ASN 81 HD22 0.05 -0.03 -0.00 -0.04 7.74 7.72 2w4pA1 ASN 82 H 0.06 0.18 0.15 -0.55 8.53 8.38 2w4pA1 ASN 82 HA 0.05 0.07 0.30 -0.75 4.76 4.44 2w4pA1 ASN 82 HB2 0.07 0.07 -0.16 -0.04 2.88 2.82 2w4pA1 ASN 82 HB3 0.06 0.03 0.15 -0.04 2.79 2.99 2w4pA1 ASN 82 HD21 0.05 0.02 -0.06 -0.04 7.03 7.00 2w4pA1 ASN 82 HD22 0.06 0.01 -0.12 -0.04 7.74 7.65 2w4pA1 GLU 83 H 0.06 -0.02 -0.27 -0.55 8.60 7.83 2w4pA1 GLU 83 HA 0.04 0.30 0.74 -0.75 4.29 4.61 2w4pA1 GLU 83 HB2 0.05 -0.03 0.02 -0.04 2.09 2.09 2w4pA1 GLU 83 HB3 0.04 -0.04 0.10 -0.04 1.99 2.05 2w4pA1 GLU 83 HG2 0.01 0.01 -0.18 -0.04 2.34 2.15 2w4pA1 GLU 83 HG3 -0.00 0.02 -0.04 -0.04 2.34 2.28 2w4pA1 LYS 84 H 0.04 0.63 0.45 -0.55 8.42 8.99 2w4pA1 LYS 84 HA 0.03 0.06 0.78 -0.75 4.32 4.44 2w4pA1 LYS 84 HB2 0.03 0.07 0.06 -0.04 1.87 1.99 2w4pA1 LYS 84 HB3 0.04 0.00 -0.21 -0.04 1.79 1.58 2w4pA1 LYS 84 HG2 0.05 0.21 0.08 -0.04 1.46 1.76 2w4pA1 LYS 84 HG3 0.04 -0.09 -0.16 -0.04 1.46 1.21 2w4pA1 LYS 84 HD2 0.04 0.00 -0.04 -0.04 1.69 1.65 2w4pA1 LYS 84 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.62 2w4pA1 LYS 84 HE2 0.08 0.02 -0.04 -0.04 2.99 3.01 2w4pA1 LYS 84 HE3 0.07 -0.06 -0.06 -0.04 2.99 2.90 2w4pA1 VAL 85 H 0.02 0.11 0.17 -0.55 8.24 7.99 2w4pA1 VAL 85 HA 0.02 0.22 0.86 -0.75 4.13 4.48 2w4pA1 VAL 85 HB 0.02 -0.04 0.14 -0.04 2.12 2.19 2w4pA1 VAL 85 HG13 0.01 0.01 -0.05 -0.04 0.97 0.91 2w4pA1 VAL 85 HG23 0.01 -0.01 0.04 -0.04 0.95 0.95 2w4pA1 ILE 86 H 0.02 0.62 0.24 -0.55 8.25 8.58 2w4pA1 ILE 86 HA 0.03 0.18 0.95 -0.75 4.18 4.58 2w4pA1 ILE 86 HB 0.03 0.02 -0.05 -0.04 1.89 1.86 2w4pA1 ILE 86 HG12 0.04 0.02 -0.44 -0.04 1.49 1.06 2w4pA1 ILE 86 HG13 0.03 -0.02 -0.40 -0.04 1.21 0.79 2w4pA1 ILE 86 HG23 0.05 0.00 -0.21 -0.04 0.93 0.74 2w4pA1 ILE 86 HD13 0.06 0.03 -0.27 -0.04 0.88 0.66 2w4pA1 LEU 87 H 0.02 0.13 0.12 -0.55 8.37 8.09 2w4pA1 LEU 87 HA 0.01 0.09 0.44 -0.75 4.35 4.14 2w4pA1 LEU 87 HB2 0.01 -0.02 0.12 -0.04 1.64 1.72 2w4pA1 LEU 87 HB3 0.01 0.00 0.09 -0.04 1.64 1.70 2w4pA1 LEU 87 HG 0.01 0.02 -0.05 -0.04 1.64 1.58 2w4pA1 LEU 87 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 2w4pA1 LEU 87 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 2w4pA1 LYS 88 H 0.02 0.22 0.00 -0.55 8.42 8.10 2w4pA1 LYS 88 HA 0.02 0.13 0.52 -0.75 4.32 4.23 2w4pA1 LYS 88 HB2 0.01 -0.00 0.08 -0.04 1.87 1.91 2w4pA1 LYS 88 HB3 0.01 0.09 -0.12 -0.04 1.79 1.73 2w4pA1 LYS 88 HG2 0.00 -0.15 -0.13 -0.04 1.46 1.15 2w4pA1 LYS 88 HG3 -0.00 0.20 -0.28 -0.04 1.46 1.34 2w4pA1 LYS 88 HD2 -0.00 0.04 -0.06 -0.04 1.69 1.62 2w4pA1 LYS 88 HD3 -0.00 0.00 -0.08 -0.04 1.68 1.56 2w4pA1 LYS 88 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2w4pA1 LYS 88 HE3 -0.00 -0.05 -0.06 -0.04 2.99 2.84 2w4pA1 LEU 89 H 0.03 0.15 0.09 -0.55 8.37 8.09 2w4pA1 LEU 89 HA 0.07 0.00 0.41 -0.75 4.35 4.08 2w4pA1 LEU 89 HB2 0.04 0.06 0.09 -0.04 1.64 1.80 2w4pA1 LEU 89 HB3 0.09 0.00 0.12 -0.04 1.64 1.81 2w4pA1 LEU 89 HG 0.04 -0.05 0.05 -0.04 1.64 1.63 2w4pA1 LEU 89 HD13 0.05 0.03 0.02 -0.04 0.93 0.99 2w4pA1 LEU 89 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.78 2w4pA1 ASP 90 H 0.11 0.10 0.18 -0.55 8.40 8.24 2w4pA1 ASP 90 HA -0.10 0.18 0.65 -0.75 4.63 4.60 2w4pA1 ASP 90 HB2 0.05 -0.04 0.04 -0.04 2.71 2.72 2w4pA1 ASP 90 HB3 -0.34 -0.00 0.08 -0.04 2.70 2.39 2w4pA1 TYR 91 H 0.13 0.08 -0.05 -0.55 8.29 7.89 2w4pA1 TYR 91 HA 0.02 0.15 0.77 -0.75 4.56 4.75 2w4pA1 TYR 91 HB2 0.03 -0.04 0.02 -0.04 3.06 3.03 2w4pA1 TYR 91 HB3 0.03 0.11 0.17 -0.04 2.98 3.25 2w4pA1 TYR 91 HD2 0.05 -0.05 -0.05 -0.04 7.15 7.06 2w4pA1 TYR 91 HE2 0.03 0.01 -0.08 -0.04 6.85 6.77 2w4pA1 SER 92 H 0.13 0.10 0.18 -0.55 8.46 8.32 2w4pA1 SER 92 HA 0.07 0.22 0.80 -0.75 4.49 4.82 2w4pA1 SER 92 HB2 0.04 0.03 0.12 -0.04 3.95 4.10 2w4pA1 SER 92 HB3 0.03 0.03 -0.07 -0.04 3.93 3.87 2w4pA1 ASP 93 H 0.16 0.10 0.18 -0.55 8.40 8.29 2w4pA1 ASP 93 HA 0.11 0.24 0.55 -0.75 4.63 4.77 2w4pA1 ASP 93 HB2 0.08 0.10 -0.18 -0.04 2.71 2.66 2w4pA1 ASP 93 HB3 0.11 -0.05 -0.07 -0.04 2.70 2.65 2w4pA1 PHE 94 H 0.20 0.24 0.08 -0.55 8.34 8.30 2w4pA1 PHE 94 HA 0.05 0.37 0.86 -0.75 4.62 5.14 2w4pA1 PHE 94 HB2 -0.00 0.14 -0.15 -0.04 3.15 3.10 2w4pA1 PHE 94 HB3 -0.00 0.00 0.12 -0.04 3.06 3.14 2w4pA1 PHE 94 HD2 0.00 0.05 -0.58 -0.04 7.28 6.71 2w4pA1 PHE 94 HE2 0.00 -0.03 -0.32 -0.04 7.38 6.99 2w4pA1 PHE 94 HZ 0.01 0.01 -0.24 -0.04 7.32 7.06 2w4pA1 GLN 95 H 0.06 0.40 0.27 -0.55 8.47 8.65 2w4pA1 GLN 95 HA 0.17 0.16 0.75 -0.75 4.36 4.69 2w4pA1 GLN 95 HB2 0.11 -0.01 0.05 -0.04 2.15 2.26 2w4pA1 GLN 95 HB3 0.10 0.08 -0.09 -0.04 2.02 2.07 2w4pA1 GLN 95 HG2 0.09 0.04 -0.06 -0.04 2.40 2.43 2w4pA1 GLN 95 HG3 0.11 -0.07 -0.14 -0.04 2.39 2.25 2w4pA1 GLN 95 HE21 0.04 0.01 -0.02 -0.04 6.97 6.96 2w4pA1 GLN 95 HE22 0.05 0.00 -0.03 -0.04 7.69 7.68 2w4pA1 ILE 96 H 0.15 0.20 0.18 -0.55 8.25 8.23 2w4pA1 ILE 96 HA 0.22 0.22 0.97 -0.75 4.18 4.83 2w4pA1 ILE 96 HB 0.11 0.01 0.20 -0.04 1.89 2.18 2w4pA1 ILE 96 HG12 0.20 0.03 -0.09 -0.04 1.49 1.59 2w4pA1 ILE 96 HG13 0.16 0.03 -0.04 -0.04 1.21 1.31 2w4pA1 ILE 96 HG23 0.13 -0.02 -0.06 -0.04 0.93 0.94 2w4pA1 ILE 96 HD13 0.11 -0.01 -0.15 -0.04 0.88 0.79 2w4pA1 VAL 97 H 0.19 0.61 0.30 -0.55 8.24 8.79 2w4pA1 VAL 97 HA 0.05 0.22 0.78 -0.75 4.13 4.43 2w4pA1 VAL 97 HB -0.07 0.01 0.10 -0.04 2.12 2.12 2w4pA1 VAL 97 HG13 0.03 0.01 -0.22 -0.04 0.97 0.75 2w4pA1 VAL 97 HG23 0.03 0.03 -0.15 -0.04 0.95 0.82 2w4pA1 GLY 98 H 0.10 0.25 0.04 -0.55 8.43 8.27 2w4pA1 GLY 98 HA2 0.03 0.15 0.34 -0.51 4.01 4.02 2w4pA1 GLY 98 HA3 0.04 0.16 0.22 -0.51 4.01 3.92