============================================================================= 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. PHE 9 1.000 15.296 102.112 167.746 -99.200 -91.000 TYR 18 0.840 22.229 92.336 179.173 -99.200 -91.000 TRP 26 1.040 19.800 93.065 170.556 -99.200 -91.000 TRP6 26 1.020 19.749 90.717 170.172 -99.200 -91.000 PHE 31 1.000 14.297 92.264 157.425 -99.200 -91.000 HIS 32 0.900 19.007 90.595 157.516 -99.200 -91.000 TYR 36 0.840 11.692 93.793 161.769 -99.200 -91.000 TYR 50 0.840 9.250 76.786 170.273 -99.200 -91.000 PHE 53 1.000 14.918 88.621 170.521 -99.200 -91.000 TRP 60 1.040 19.521 78.672 173.905 -99.200 -91.000 TRP6 60 1.020 21.213 79.392 175.399 -99.200 -91.000 HIS 68 0.900 15.297 63.377 179.582 -99.200 -91.000 PHE 80 1.000 11.360 81.836 174.826 -99.200 -91.000 TYR 103 0.840 23.028 80.932 169.982 -99.200 -91.000 TRP 104 1.040 20.199 85.311 167.601 -99.200 -91.000 TRP6 104 1.020 20.740 85.743 169.867 -99.200 -91.000 HIS 107 0.900 26.020 91.291 165.587 -99.200 -91.000 TRP 118 1.040 19.451 97.533 159.839 -99.200 -91.000 TRP6 118 1.020 17.596 96.289 159.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f6rA1 GLU 1 HA 0.02 -0.04 0.21 -0.75 4.29 3.73 1f6rA1 GLU 1 HB2 0.02 0.00 0.01 -0.04 2.09 2.09 1f6rA1 GLU 1 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.96 1f6rA1 GLU 1 HG2 0.02 -0.03 -0.04 -0.04 2.34 2.25 1f6rA1 GLU 1 HG3 0.02 -0.07 -0.09 -0.04 2.34 2.16 1f6rA1 GLN 2 H 0.03 0.09 0.12 -0.55 8.47 8.16 1f6rA1 GLN 2 HA 0.06 0.23 0.85 -0.75 4.36 4.75 1f6rA1 GLN 2 HB2 0.04 -0.07 0.15 -0.04 2.15 2.23 1f6rA1 GLN 2 HB3 0.06 0.05 -0.04 -0.04 2.02 2.06 1f6rA1 GLN 2 HG2 0.04 -0.03 -0.11 -0.04 2.40 2.26 1f6rA1 GLN 2 HG3 0.04 -0.04 -0.00 -0.04 2.39 2.35 1f6rA1 GLN 2 HE21 0.05 0.11 0.03 -0.04 6.97 7.11 1f6rA1 GLN 2 HE22 0.03 -0.08 -0.02 -0.04 7.69 7.58 1f6rA1 LEU 3 H 0.10 0.54 0.33 -0.55 8.37 8.79 1f6rA1 LEU 3 HA 0.00 0.14 0.94 -0.75 4.35 4.68 1f6rA1 LEU 3 HB2 -0.06 0.02 0.04 -0.04 1.64 1.60 1f6rA1 LEU 3 HB3 -0.07 -0.17 0.10 -0.04 1.64 1.46 1f6rA1 LEU 3 HG 0.01 0.15 -0.09 -0.04 1.64 1.68 1f6rA1 LEU 3 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 1f6rA1 LEU 3 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.72 1f6rA1 THR 4 H -0.07 0.06 0.19 -0.55 8.28 7.91 1f6rA1 THR 4 HA -0.01 0.30 0.85 -0.75 4.39 4.78 1f6rA1 THR 4 HB -0.03 -0.00 0.13 -0.04 4.32 4.38 1f6rA1 THR 4 HG23 0.00 0.05 -0.05 -0.04 1.22 1.18 1f6rA1 LYS 5 H -0.06 0.24 0.14 -0.55 8.42 8.18 1f6rA1 LYS 5 HA -0.38 0.12 0.33 -0.75 4.32 3.64 1f6rA1 LYS 5 HB2 0.05 0.06 0.17 -0.04 1.87 2.10 1f6rA1 LYS 5 HB3 -0.02 -0.04 0.10 -0.04 1.79 1.79 1f6rA1 LYS 5 HG2 0.17 -0.01 -0.16 -0.04 1.46 1.42 1f6rA1 LYS 5 HG3 0.40 0.02 0.02 -0.04 1.46 1.86 1f6rA1 LYS 5 HD2 0.03 0.08 0.06 -0.04 1.69 1.81 1f6rA1 LYS 5 HD3 -0.07 -0.02 0.04 -0.04 1.68 1.59 1f6rA1 LYS 5 HE2 -0.07 -0.13 -0.02 -0.04 2.99 2.72 1f6rA1 LYS 5 HE3 -0.04 0.02 -0.27 -0.04 2.99 2.66 1f6rA1 CYS 6 H -0.05 0.12 -0.14 -0.55 8.50 7.88 1f6rA1 CYS 6 HA 0.05 0.10 0.42 -0.75 4.58 4.40 1f6rA1 CYS 6 HB2 -0.04 0.01 0.03 -0.04 2.97 2.93 1f6rA1 CYS 6 HB3 -0.03 0.06 -0.00 -0.04 2.97 2.96 1f6rA1 GLU 7 H -0.06 0.19 -0.23 -0.55 8.60 7.96 1f6rA1 GLU 7 HA 0.00 0.13 0.57 -0.75 4.29 4.24 1f6rA1 GLU 7 HB2 -0.06 0.00 0.14 -0.04 2.09 2.12 1f6rA1 GLU 7 HB3 -0.02 0.06 0.07 -0.04 1.99 2.06 1f6rA1 GLU 7 HG2 -0.01 0.07 0.03 -0.04 2.34 2.38 1f6rA1 GLU 7 HG3 -0.03 -0.11 0.06 -0.04 2.34 2.22 1f6rA1 VAL 8 H -0.13 0.51 -0.12 -0.55 8.24 7.96 1f6rA1 VAL 8 HA -0.07 0.05 0.38 -0.75 4.13 3.73 1f6rA1 VAL 8 HB -0.20 0.18 0.11 -0.04 2.12 2.17 1f6rA1 VAL 8 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.77 1f6rA1 VAL 8 HG23 -0.37 0.02 -0.09 -0.04 0.95 0.48 1f6rA1 PHE 9 H 0.14 0.42 -0.13 -0.55 8.34 8.22 1f6rA1 PHE 9 HA 0.03 0.02 0.28 -0.75 4.62 4.20 1f6rA1 PHE 9 HB2 0.02 0.15 0.07 -0.04 3.15 3.34 1f6rA1 PHE 9 HB3 -0.00 0.10 0.12 -0.04 3.06 3.23 1f6rA1 PHE 9 HD2 0.06 0.09 -0.16 -0.04 7.28 7.23 1f6rA1 PHE 9 HE2 0.06 -0.02 -0.01 -0.04 7.38 7.37 1f6rA1 PHE 9 HZ 0.05 -0.02 0.04 -0.04 7.32 7.35 1f6rA1 ARG 10 H 0.16 0.46 -0.29 -0.55 8.46 8.23 1f6rA1 ARG 10 HA 0.11 0.02 0.47 -0.75 4.34 4.18 1f6rA1 ARG 10 HB2 0.10 0.02 0.13 -0.04 1.90 2.12 1f6rA1 ARG 10 HB3 0.05 0.06 0.21 -0.04 1.80 2.08 1f6rA1 ARG 10 HG2 0.03 -0.04 -0.10 -0.04 1.67 1.51 1f6rA1 ARG 10 HG3 0.05 0.02 0.04 -0.04 1.67 1.74 1f6rA1 ARG 10 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1f6rA1 ARG 10 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1f6rA1 GLU 11 H -0.01 0.52 -0.18 -0.55 8.60 8.39 1f6rA1 GLU 11 HA -0.03 0.08 0.59 -0.75 4.29 4.17 1f6rA1 GLU 11 HB2 -0.04 0.04 0.06 -0.04 2.09 2.10 1f6rA1 GLU 11 HB3 -0.03 -0.11 0.15 -0.04 1.99 1.96 1f6rA1 GLU 11 HG2 -0.01 -0.09 0.02 -0.04 2.34 2.22 1f6rA1 GLU 11 HG3 -0.02 0.60 0.17 -0.04 2.34 3.06 1f6rA1 LEU 12 H -0.09 0.46 -0.34 -0.55 8.37 7.85 1f6rA1 LEU 12 HA -0.13 0.15 0.88 -0.75 4.35 4.49 1f6rA1 LEU 12 HB2 -0.14 0.09 0.01 -0.04 1.64 1.56 1f6rA1 LEU 12 HB3 -0.23 -0.10 0.11 -0.04 1.64 1.37 1f6rA1 LEU 12 HG -0.09 0.21 -0.06 -0.04 1.64 1.66 1f6rA1 LEU 12 HD13 -0.14 -0.02 -0.14 -0.04 0.93 0.59 1f6rA1 LEU 12 HD23 -0.06 0.01 -0.17 -0.04 0.89 0.62 1f6rA1 LYS 13 H -0.09 0.35 -0.37 -0.55 8.42 7.76 1f6rA1 LYS 13 HA -0.13 0.02 0.38 -0.75 4.32 3.83 1f6rA1 LYS 13 HB2 -0.05 0.19 0.17 -0.04 1.87 2.14 1f6rA1 LYS 13 HB3 -0.04 -0.01 -0.01 -0.04 1.79 1.69 1f6rA1 LYS 13 HG2 -0.09 -0.04 0.12 -0.04 1.46 1.41 1f6rA1 LYS 13 HG3 -0.00 0.08 0.14 -0.04 1.46 1.64 1f6rA1 LYS 13 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 1f6rA1 LYS 13 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1f6rA1 LYS 13 HE2 0.01 -0.05 0.05 -0.04 2.99 2.96 1f6rA1 LYS 13 HE3 0.07 0.01 0.03 -0.04 2.99 3.05 1f6rA1 ASP 14 H -0.09 0.13 -0.34 -0.55 8.40 7.56 1f6rA1 ASP 14 HA -0.04 0.11 0.39 -0.75 4.63 4.33 1f6rA1 ASP 14 HB2 -0.11 -0.00 -0.01 -0.04 2.71 2.55 1f6rA1 ASP 14 HB3 -0.11 0.03 0.00 -0.04 2.70 2.58 1f6rA1 LEU 15 H -0.14 0.65 -0.36 -0.55 8.37 7.98 1f6rA1 LEU 15 HA -0.09 0.12 0.69 -0.75 4.35 4.31 1f6rA1 LEU 15 HB2 -0.35 0.15 0.07 -0.04 1.64 1.47 1f6rA1 LEU 15 HB3 -0.28 -0.04 0.03 -0.04 1.64 1.31 1f6rA1 LEU 15 HG -0.41 -0.06 -0.08 -0.04 1.64 1.04 1f6rA1 LEU 15 HD13 -1.36 -0.01 -0.04 -0.04 0.93 -0.52 1f6rA1 LEU 15 HD23 -0.43 0.03 -0.06 -0.04 0.89 0.39 1f6rA1 LYS 16 H -0.03 0.43 -0.24 -0.55 8.42 8.02 1f6rA1 LYS 16 HA 0.07 -0.13 0.38 -0.75 4.32 3.89 1f6rA1 LYS 16 HB2 -0.05 0.27 0.33 -0.04 1.87 2.38 1f6rA1 LYS 16 HB3 0.01 -0.01 0.18 -0.04 1.79 1.93 1f6rA1 LYS 16 HG2 -0.01 -0.21 0.13 -0.04 1.46 1.33 1f6rA1 LYS 16 HG3 -0.07 -0.01 0.09 -0.04 1.46 1.44 1f6rA1 LYS 16 HD2 0.02 0.05 -0.02 -0.04 1.69 1.70 1f6rA1 LYS 16 HD3 0.03 -0.00 -0.12 -0.04 1.68 1.54 1f6rA1 LYS 16 HE2 0.05 -0.03 0.00 -0.04 2.99 2.97 1f6rA1 LYS 16 HE3 0.04 -0.05 0.04 -0.04 2.99 2.97 1f6rA1 GLY 17 H 0.10 0.36 0.37 -0.55 8.43 8.72 1f6rA1 GLY 17 HA2 0.05 -0.07 0.22 -0.51 4.01 3.70 1f6rA1 GLY 17 HA3 0.04 0.04 0.42 -0.51 4.01 4.00 1f6rA1 TYR 18 H 0.20 0.38 -0.86 -0.55 8.29 7.46 1f6rA1 TYR 18 HA 0.02 -0.01 0.39 -0.75 4.56 4.20 1f6rA1 TYR 18 HB2 0.00 0.14 0.03 -0.04 3.06 3.19 1f6rA1 TYR 18 HB3 0.05 0.04 0.12 -0.04 2.98 3.15 1f6rA1 TYR 18 HD2 0.03 -0.00 -0.15 -0.04 7.15 6.99 1f6rA1 TYR 18 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 1f6rA1 GLY 19 H -0.63 0.14 0.20 -0.55 8.43 7.60 1f6rA1 GLY 19 HA2 -0.26 0.03 0.34 -0.51 4.01 3.61 1f6rA1 GLY 19 HA3 -0.11 0.05 0.39 -0.51 4.01 3.84 1f6rA1 GLY 20 H -0.06 0.55 -0.44 -0.55 8.43 7.93 1f6rA1 GLY 20 HA2 -0.02 -0.00 0.26 -0.51 4.01 3.73 1f6rA1 GLY 20 HA3 -0.04 0.08 0.51 -0.51 4.01 4.05 1f6rA1 VAL 21 H 0.04 0.46 -0.39 -0.55 8.24 7.80 1f6rA1 VAL 21 HA -0.07 0.16 1.00 -0.75 4.13 4.47 1f6rA1 VAL 21 HB -0.30 -0.02 0.02 -0.04 2.12 1.78 1f6rA1 VAL 21 HG13 -0.03 0.08 -0.11 -0.04 0.97 0.88 1f6rA1 VAL 21 HG23 -0.59 -0.01 -0.15 -0.04 0.95 0.16 1f6rA1 SER 22 H -0.03 0.15 0.13 -0.55 8.46 8.17 1f6rA1 SER 22 HA 0.06 0.09 0.74 -0.75 4.49 4.62 1f6rA1 SER 22 HB2 0.06 -0.01 0.11 -0.04 3.95 4.07 1f6rA1 SER 22 HB3 0.04 0.11 0.07 -0.04 3.93 4.10 1f6rA1 LEU 23 H 0.05 0.17 0.17 -0.55 8.37 8.20 1f6rA1 LEU 23 HA 0.12 0.11 0.33 -0.75 4.35 4.16 1f6rA1 LEU 23 HB2 -0.11 -0.02 0.18 -0.04 1.64 1.65 1f6rA1 LEU 23 HB3 -0.48 0.04 -0.05 -0.04 1.64 1.12 1f6rA1 LEU 23 HG -0.16 -0.02 0.05 -0.04 1.64 1.48 1f6rA1 LEU 23 HD13 -0.96 0.00 0.01 -0.04 0.93 -0.06 1f6rA1 LEU 23 HD23 -0.19 0.01 -0.16 -0.04 0.89 0.50 1f6rA1 PRO 24 HA 0.35 0.22 0.43 -0.51 4.44 4.92 1f6rA1 PRO 24 HB2 0.19 -0.01 -0.11 -0.04 2.28 2.31 1f6rA1 PRO 24 HB3 0.33 0.15 -0.10 -0.04 2.02 2.36 1f6rA1 PRO 24 HG2 0.18 0.03 -0.06 -0.04 2.03 2.15 1f6rA1 PRO 24 HG3 0.35 0.07 -0.05 -0.04 2.03 2.36 1f6rA1 PRO 24 HD2 0.12 0.01 -0.07 -0.04 3.68 3.70 1f6rA1 PRO 24 HD3 0.16 0.08 0.13 -0.04 3.65 3.98 1f6rA1 GLU 25 H 0.05 0.11 -0.46 -0.55 8.60 7.75 1f6rA1 GLU 25 HA -0.08 0.11 0.40 -0.75 4.29 3.97 1f6rA1 GLU 25 HB2 -0.12 0.22 0.13 -0.04 2.09 2.28 1f6rA1 GLU 25 HB3 -0.19 0.01 -0.02 -0.04 1.99 1.75 1f6rA1 GLU 25 HG2 0.05 0.40 0.14 -0.04 2.34 2.88 1f6rA1 GLU 25 HG3 0.02 -0.14 0.01 -0.04 2.34 2.19 1f6rA1 TRP 26 H 0.09 0.33 -0.20 -0.55 7.97 7.65 1f6rA1 TRP 26 HA -0.12 0.02 0.40 -0.75 4.62 4.17 1f6rA1 TRP 26 HB2 -0.08 0.08 0.10 -0.04 3.23 3.30 1f6rA1 TRP 26 HB3 -0.05 -0.03 -0.11 -0.04 3.23 3.00 1f6rA1 TRP 26 HD1 -0.08 0.02 -0.27 -0.04 7.22 6.85 1f6rA1 TRP 26 HE1 -0.09 0.11 -0.07 -0.04 10.20 10.11 1f6rA1 TRP 26 HE3 -0.17 -0.09 0.04 -0.04 7.59 7.33 1f6rA1 TRP 26 HZ2 -0.28 0.04 -0.08 -0.04 7.44 7.08 1f6rA1 TRP 26 HZ3 -1.10 0.01 -0.04 -0.04 7.13 5.95 1f6rA1 TRP 26 HH2 -1.73 0.02 -0.04 -0.04 7.19 5.40 1f6rA1 VAL 27 H 0.17 0.57 -0.08 -0.55 8.24 8.35 1f6rA1 VAL 27 HA 0.21 -0.01 0.35 -0.75 4.13 3.93 1f6rA1 VAL 27 HB 0.32 0.11 0.17 -0.04 2.12 2.69 1f6rA1 VAL 27 HG13 0.47 -0.01 -0.06 -0.04 0.97 1.34 1f6rA1 VAL 27 HG23 0.31 0.02 -0.07 -0.04 0.95 1.18 1f6rA1 CYS 28 H -0.30 0.55 -0.22 -0.55 8.50 7.98 1f6rA1 CYS 28 HA -2.07 0.02 0.38 -0.75 4.58 2.16 1f6rA1 CYS 28 HB2 -1.90 -0.01 0.10 -0.04 2.97 1.12 1f6rA1 CYS 28 HB3 -0.54 0.14 0.19 -0.04 2.97 2.73 1f6rA1 THR 29 H -0.18 0.60 -0.08 -0.55 8.28 8.07 1f6rA1 THR 29 HA -0.04 -0.00 0.28 -0.75 4.39 3.87 1f6rA1 THR 29 HB -0.07 0.05 0.15 -0.04 4.32 4.40 1f6rA1 THR 29 HG23 -0.17 -0.03 -0.13 -0.04 1.22 0.85 1f6rA1 THR 30 H 0.05 0.69 -0.11 -0.55 8.28 8.37 1f6rA1 THR 30 HA -0.09 0.09 0.36 -0.75 4.39 3.99 1f6rA1 THR 30 HB -0.13 -0.09 -0.00 -0.04 4.32 4.06 1f6rA1 THR 30 HG23 -0.37 0.02 -0.05 -0.04 1.22 0.77 1f6rA1 PHE 31 H -0.06 0.43 -0.53 -0.55 8.34 7.64 1f6rA1 PHE 31 HA -0.90 -0.09 0.48 -0.75 4.62 3.36 1f6rA1 PHE 31 HB2 -0.53 0.03 0.11 -0.04 3.15 2.72 1f6rA1 PHE 31 HB3 -0.60 0.24 0.21 -0.04 3.06 2.86 1f6rA1 PHE 31 HD2 -1.09 0.01 -0.06 -0.04 7.28 6.10 1f6rA1 PHE 31 HE2 -0.16 0.00 -0.03 -0.04 7.38 7.14 1f6rA1 PHE 31 HZ -0.04 -0.01 -0.03 -0.04 7.32 7.20 1f6rA1 HIS 32 H -0.08 0.53 -0.04 -0.55 8.41 8.27 1f6rA1 HIS 32 HA -0.37 0.06 0.44 -0.75 4.63 4.00 1f6rA1 HIS 32 HB2 -0.06 0.07 0.07 -0.04 3.26 3.30 1f6rA1 HIS 32 HB3 -0.05 -0.06 0.07 -0.04 3.20 3.12 1f6rA1 HIS 32 HD2 0.05 -0.01 0.01 -0.04 6.97 6.97 1f6rA1 HIS 32 HE1 0.34 0.01 -0.02 -0.04 7.75 8.04 1f6rA1 THR 33 H -0.11 0.12 -0.71 -0.55 8.28 7.03 1f6rA1 THR 33 HA 0.04 0.08 0.70 -0.75 4.39 4.46 1f6rA1 THR 33 HB -0.01 -0.02 0.16 -0.04 4.32 4.41 1f6rA1 THR 33 HG23 0.16 -0.00 -0.31 -0.04 1.22 1.03 1f6rA1 SER 34 H -0.15 0.46 0.17 -0.55 8.46 8.39 1f6rA1 SER 34 HA -0.07 0.19 0.82 -0.75 4.49 4.67 1f6rA1 SER 34 HB2 -0.04 -0.02 0.09 -0.04 3.95 3.94 1f6rA1 SER 34 HB3 -0.03 0.14 -0.11 -0.04 3.93 3.89 1f6rA1 GLY 35 H -0.39 0.44 0.17 -0.55 8.43 8.10 1f6rA1 GLY 35 HA2 -0.73 0.11 0.46 -0.51 4.01 3.33 1f6rA1 GLY 35 HA3 -0.29 0.02 0.42 -0.51 4.01 3.65 1f6rA1 TYR 36 H -0.14 0.21 -0.26 -0.55 8.29 7.54 1f6rA1 TYR 36 HA -0.05 -0.02 0.16 -0.75 4.56 3.89 1f6rA1 TYR 36 HB2 0.07 0.33 0.14 -0.04 3.06 3.55 1f6rA1 TYR 36 HB3 0.03 -0.18 0.11 -0.04 2.98 2.90 1f6rA1 TYR 36 HD2 0.10 0.07 -0.14 -0.04 7.15 7.15 1f6rA1 TYR 36 HE2 0.15 0.06 -0.02 -0.04 6.85 7.00 1f6rA1 ASP 37 H 0.00 0.41 -0.33 -0.55 8.40 7.94 1f6rA1 ASP 37 HA 0.05 0.27 0.88 -0.75 4.63 5.07 1f6rA1 ASP 37 HB2 0.02 0.06 -0.05 -0.04 2.71 2.71 1f6rA1 ASP 37 HB3 0.00 0.08 0.12 -0.04 2.70 2.86 1f6rA1 THR 38 H 0.03 0.78 0.25 -0.55 8.28 8.79 1f6rA1 THR 38 HA 0.02 -0.13 0.31 -0.75 4.39 3.84 1f6rA1 THR 38 HB 0.04 0.07 0.07 -0.04 4.32 4.46 1f6rA1 THR 38 HG23 0.01 0.03 0.04 -0.04 1.22 1.26 1f6rA1 GLN 39 H 0.04 0.10 -0.55 -0.55 8.47 7.51 1f6rA1 GLN 39 HA 0.08 0.22 0.97 -0.75 4.36 4.87 1f6rA1 GLN 39 HB2 0.03 0.02 -0.01 -0.04 2.15 2.16 1f6rA1 GLN 39 HB3 0.04 -0.07 0.16 -0.04 2.02 2.11 1f6rA1 GLN 39 HG2 0.05 0.34 -0.12 -0.04 2.40 2.63 1f6rA1 GLN 39 HG3 0.04 0.08 -0.10 -0.04 2.39 2.36 1f6rA1 GLN 39 HE21 0.03 -0.11 0.02 -0.04 6.97 6.87 1f6rA1 GLN 39 HE22 0.04 0.19 0.07 -0.04 7.69 7.95 1f6rA1 ALA 40 H 0.04 0.38 -0.28 -0.55 8.40 7.99 1f6rA1 ALA 40 HA 0.01 0.03 0.46 -0.75 4.34 4.08 1f6rA1 ALA 40 HB3 0.01 0.04 0.01 -0.04 1.41 1.42 1f6rA1 ILE 41 H -0.02 0.24 0.19 -0.55 8.25 8.11 1f6rA1 ILE 41 HA -0.12 0.36 0.85 -0.75 4.18 4.52 1f6rA1 ILE 41 HB -0.05 0.03 -0.12 -0.04 1.89 1.71 1f6rA1 ILE 41 HG12 -0.15 -0.07 -0.31 -0.04 1.49 0.92 1f6rA1 ILE 41 HG13 -0.44 0.05 -0.09 -0.04 1.21 0.69 1f6rA1 ILE 41 HG23 -0.02 0.03 0.06 -0.04 0.93 0.96 1f6rA1 ILE 41 HD13 -0.13 -0.02 -0.10 -0.04 0.88 0.59 1f6rA1 VAL 42 H -0.12 0.50 0.22 -0.55 8.24 8.29 1f6rA1 VAL 42 HA -0.05 0.17 0.92 -0.75 4.13 4.42 1f6rA1 VAL 42 HB -0.02 -0.06 0.14 -0.04 2.12 2.13 1f6rA1 VAL 42 HG13 -0.02 0.00 -0.15 -0.04 0.97 0.77 1f6rA1 VAL 42 HG23 -0.02 0.02 -0.18 -0.04 0.95 0.73 1f6rA1 GLN 43 H -0.04 0.24 0.12 -0.55 8.47 8.24 1f6rA1 GLN 43 HA -0.05 0.04 0.95 -0.75 4.36 4.56 1f6rA1 GLN 43 HB2 -0.05 -0.05 -0.01 -0.04 2.15 2.00 1f6rA1 GLN 43 HB3 -0.03 0.01 0.13 -0.04 2.02 2.09 1f6rA1 GLN 43 HG2 -0.01 0.12 -0.27 -0.04 2.40 2.20 1f6rA1 GLN 43 HG3 -0.01 -0.04 -0.07 -0.04 2.39 2.23 1f6rA1 GLN 43 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 1f6rA1 GLN 43 HE22 0.00 0.08 -0.09 -0.04 7.69 7.64 1f6rA1 ASN 44 H -0.01 0.74 0.42 -0.55 8.53 9.13 1f6rA1 ASN 44 HA -0.00 0.18 0.81 -0.75 4.76 4.99 1f6rA1 ASN 44 HB2 0.01 -0.04 0.17 -0.04 2.88 2.97 1f6rA1 ASN 44 HB3 0.00 -0.12 0.19 -0.04 2.79 2.82 1f6rA1 ASN 44 HD21 0.01 0.01 -0.13 -0.04 7.03 6.87 1f6rA1 ASN 44 HD22 0.01 0.05 -0.14 -0.04 7.74 7.62 1f6rA1 ASN 45 H 0.00 0.14 0.16 -0.55 8.53 8.28 1f6rA1 ASN 45 HA 0.00 0.12 0.37 -0.75 4.76 4.49 1f6rA1 ASN 45 HB2 0.00 0.02 0.15 -0.04 2.88 3.00 1f6rA1 ASN 45 HB3 0.00 -0.04 0.12 -0.04 2.79 2.83 1f6rA1 ASN 45 HD21 0.00 0.02 -0.03 -0.04 7.03 6.97 1f6rA1 ASN 45 HD22 0.00 -0.03 -0.05 -0.04 7.74 7.63 1f6rA1 ASP 46 H 0.01 -0.04 -0.18 -0.55 8.40 7.65 1f6rA1 ASP 46 HA 0.01 0.32 0.95 -0.75 4.63 5.16 1f6rA1 ASP 46 HB2 0.01 -0.00 0.10 -0.04 2.71 2.78 1f6rA1 ASP 46 HB3 0.00 0.09 -0.01 -0.04 2.70 2.74 1f6rA1 SER 47 H 0.02 0.18 -0.04 -0.55 8.46 8.08 1f6rA1 SER 47 HA 0.05 0.11 0.50 -0.75 4.49 4.40 1f6rA1 SER 47 HB2 0.07 -0.11 0.09 -0.04 3.95 3.96 1f6rA1 SER 47 HB3 0.04 0.12 -0.20 -0.04 3.93 3.84 1f6rA1 THR 48 H 0.10 0.11 0.21 -0.55 8.28 8.16 1f6rA1 THR 48 HA -0.04 0.42 1.05 -0.75 4.39 5.07 1f6rA1 THR 48 HB 0.07 -0.10 0.01 -0.04 4.32 4.26 1f6rA1 THR 48 HG23 -0.42 0.02 -0.29 -0.04 1.22 0.49 1f6rA1 GLU 49 H -0.09 0.60 0.29 -0.55 8.60 8.85 1f6rA1 GLU 49 HA 0.20 0.21 0.74 -0.75 4.29 4.68 1f6rA1 GLU 49 HB2 0.02 -0.00 0.06 -0.04 2.09 2.13 1f6rA1 GLU 49 HB3 0.10 0.05 -0.21 -0.04 1.99 1.89 1f6rA1 GLU 49 HG2 0.11 0.27 -0.13 -0.04 2.34 2.55 1f6rA1 GLU 49 HG3 0.14 -0.11 -0.28 -0.04 2.34 2.04 1f6rA1 TYR 50 H 0.40 0.45 0.05 -0.55 8.29 8.64 1f6rA1 TYR 50 HA 0.12 0.33 1.12 -0.75 4.56 5.38 1f6rA1 TYR 50 HB2 0.38 -0.02 0.04 -0.04 3.06 3.41 1f6rA1 TYR 50 HB3 0.27 0.05 -0.13 -0.04 2.98 3.12 1f6rA1 TYR 50 HD2 0.15 0.17 -0.15 -0.04 7.15 7.27 1f6rA1 TYR 50 HE2 0.07 -0.03 -0.17 -0.04 6.85 6.68 1f6rA1 GLY 51 H 0.21 0.45 0.13 -0.55 8.43 8.68 1f6rA1 GLY 51 HA2 0.13 0.29 0.33 -0.51 4.01 4.24 1f6rA1 GLY 51 HA3 0.19 0.04 0.45 -0.51 4.01 4.18 1f6rA1 LEU 52 H 0.01 0.23 0.18 -0.55 8.37 8.24 1f6rA1 LEU 52 HA -0.10 0.11 0.25 -0.75 4.35 3.85 1f6rA1 LEU 52 HB2 -0.13 0.05 -0.03 -0.04 1.64 1.48 1f6rA1 LEU 52 HB3 -0.32 -0.04 0.08 -0.04 1.64 1.31 1f6rA1 LEU 52 HG -0.84 0.01 -0.23 -0.04 1.64 0.53 1f6rA1 LEU 52 HD13 -0.07 0.01 -0.13 -0.04 0.93 0.70 1f6rA1 LEU 52 HD23 -0.42 0.00 -0.08 -0.04 0.89 0.35 1f6rA1 PHE 53 H 0.10 0.06 -0.22 -0.55 8.34 7.73 1f6rA1 PHE 53 HA 0.09 0.18 0.67 -0.75 4.62 4.79 1f6rA1 PHE 53 HB2 -0.03 -0.02 -0.05 -0.04 3.15 3.01 1f6rA1 PHE 53 HB3 0.29 0.01 0.02 -0.04 3.06 3.34 1f6rA1 PHE 53 HD2 -0.32 0.00 -0.06 -0.04 7.28 6.86 1f6rA1 PHE 53 HE2 -0.78 0.00 -0.09 -0.04 7.38 6.47 1f6rA1 PHE 53 HZ -0.61 0.01 -0.08 -0.04 7.32 6.60 1f6rA1 GLN 54 H 0.16 0.39 -0.53 -0.55 8.47 7.95 1f6rA1 GLN 54 HA 0.18 0.02 -0.03 -0.75 4.36 3.78 1f6rA1 GLN 54 HB2 0.23 0.08 -0.28 -0.04 2.15 2.15 1f6rA1 GLN 54 HB3 0.14 -0.13 0.03 -0.04 2.02 2.02 1f6rA1 GLN 54 HG2 0.08 0.13 -0.35 -0.04 2.40 2.22 1f6rA1 GLN 54 HG3 0.07 0.14 -0.20 -0.04 2.39 2.37 1f6rA1 GLN 54 HE21 0.03 -0.04 -0.57 -0.04 6.97 6.35 1f6rA1 GLN 54 HE22 0.08 0.50 -0.34 -0.04 7.69 7.89 1f6rA1 ILE 55 H 0.22 0.50 0.06 -0.55 8.25 8.48 1f6rA1 ILE 55 HA 0.18 0.11 0.55 -0.75 4.18 4.27 1f6rA1 ILE 55 HB 0.05 -0.01 0.07 -0.04 1.89 1.97 1f6rA1 ILE 55 HG12 -0.04 0.06 -0.13 -0.04 1.49 1.34 1f6rA1 ILE 55 HG13 0.07 -0.05 -0.23 -0.04 1.21 0.95 1f6rA1 ILE 55 HG23 0.18 0.00 -0.14 -0.04 0.93 0.93 1f6rA1 ILE 55 HD13 -0.75 -0.00 -0.05 -0.04 0.88 0.03 1f6rA1 ASN 56 H 0.40 0.15 0.23 -0.55 8.53 8.76 1f6rA1 ASN 56 HA 0.31 0.41 0.91 -0.75 4.76 5.64 1f6rA1 ASN 56 HB2 0.17 -0.00 0.10 -0.04 2.88 3.11 1f6rA1 ASN 56 HB3 0.21 0.15 0.10 -0.04 2.79 3.22 1f6rA1 ASN 56 HD21 0.23 0.03 0.04 -0.04 7.03 7.29 1f6rA1 ASN 56 HD22 0.23 0.14 0.06 -0.04 7.74 8.13 1f6rA1 ASN 57 H 0.25 0.38 0.31 -0.55 8.53 8.93 1f6rA1 ASN 57 HA 0.17 0.10 0.61 -0.75 4.76 4.88 1f6rA1 ASN 57 HB2 0.14 -0.00 0.10 -0.04 2.88 3.08 1f6rA1 ASN 57 HB3 0.38 0.04 0.03 -0.04 2.79 3.21 1f6rA1 ASN 57 HD21 0.11 0.06 -0.10 -0.04 7.03 7.06 1f6rA1 ASN 57 HD22 0.20 -0.07 -0.04 -0.04 7.74 7.79 1f6rA1 LYS 58 H 0.09 0.01 -0.21 -0.55 8.42 7.75 1f6rA1 LYS 58 HA 0.01 0.22 0.78 -0.75 4.32 4.57 1f6rA1 LYS 58 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 1f6rA1 LYS 58 HB3 -0.02 0.08 0.08 -0.04 1.79 1.88 1f6rA1 LYS 58 HG2 0.06 -0.18 0.07 -0.04 1.46 1.36 1f6rA1 LYS 58 HG3 0.03 0.04 0.01 -0.04 1.46 1.50 1f6rA1 LYS 58 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 1f6rA1 LYS 58 HD3 0.04 0.13 0.18 -0.04 1.68 1.98 1f6rA1 LYS 58 HE2 0.00 -0.03 0.04 -0.04 2.99 2.97 1f6rA1 LYS 58 HE3 0.01 0.16 0.07 -0.04 2.99 3.19 1f6rA1 ILE 59 H -0.11 -0.02 -0.00 -0.55 8.25 7.57 1f6rA1 ILE 59 HA -0.32 0.24 1.23 -0.75 4.18 4.58 1f6rA1 ILE 59 HB -1.33 -0.04 0.12 -0.04 1.89 0.60 1f6rA1 ILE 59 HG12 -0.32 0.10 -0.08 -0.04 1.49 1.15 1f6rA1 ILE 59 HG13 -0.21 -0.16 -0.24 -0.04 1.21 0.56 1f6rA1 ILE 59 HG23 -1.37 0.02 -0.12 -0.04 0.93 -0.58 1f6rA1 ILE 59 HD13 -0.16 0.02 -0.01 -0.04 0.88 0.70 1f6rA1 TRP 60 H -0.10 0.21 0.20 -0.55 7.97 7.74 1f6rA1 TRP 60 HA 0.02 0.06 0.69 -0.75 4.62 4.63 1f6rA1 TRP 60 HB2 0.11 0.11 0.05 -0.04 3.23 3.46 1f6rA1 TRP 60 HB3 0.06 0.02 0.01 -0.04 3.23 3.28 1f6rA1 TRP 60 HD1 0.06 -0.05 0.17 -0.04 7.22 7.36 1f6rA1 TRP 60 HE1 -0.03 0.05 0.04 -0.04 10.20 10.21 1f6rA1 TRP 60 HE3 -0.04 -0.05 -0.07 -0.04 7.59 7.39 1f6rA1 TRP 60 HZ2 -0.52 0.05 -0.01 -0.04 7.44 6.92 1f6rA1 TRP 60 HZ3 -0.08 0.08 -0.15 -0.04 7.13 6.94 1f6rA1 TRP 60 HH2 -0.20 0.06 -0.01 -0.04 7.19 7.00 1f6rA1 CYS 61 H 0.18 0.22 0.05 -0.55 8.50 8.40 1f6rA1 CYS 61 HA 0.08 0.16 0.71 -0.75 4.58 4.77 1f6rA1 CYS 61 HB2 -0.12 0.05 -0.09 -0.04 2.97 2.77 1f6rA1 CYS 61 HB3 0.23 0.05 -0.30 -0.04 2.97 2.91 1f6rA1 LYS 62 H -0.06 0.56 0.32 -0.55 8.42 8.68 1f6rA1 LYS 62 HA 0.00 0.30 1.00 -0.75 4.32 4.87 1f6rA1 LYS 62 HB2 -0.01 0.05 -0.05 -0.04 1.87 1.82 1f6rA1 LYS 62 HB3 -0.04 -0.09 0.03 -0.04 1.79 1.65 1f6rA1 LYS 62 HG2 -0.00 -0.03 -0.04 -0.04 1.46 1.35 1f6rA1 LYS 62 HG3 0.01 0.17 0.08 -0.04 1.46 1.69 1f6rA1 LYS 62 HD2 0.01 0.14 -0.01 -0.04 1.69 1.79 1f6rA1 LYS 62 HD3 -0.01 -0.08 -0.08 -0.04 1.68 1.47 1f6rA1 LYS 62 HE2 -0.01 -0.10 -0.09 -0.04 2.99 2.75 1f6rA1 LYS 62 HE3 0.00 0.01 -0.07 -0.04 2.99 2.89 1f6rA1 ASP 63 H 0.01 0.45 0.17 -0.55 8.40 8.49 1f6rA1 ASP 63 HA -0.02 0.12 0.46 -0.75 4.63 4.43 1f6rA1 ASP 63 HB2 0.07 -0.02 0.17 -0.04 2.71 2.89 1f6rA1 ASP 63 HB3 -0.03 0.03 -0.07 -0.04 2.70 2.58 1f6rA1 ASP 64 H 0.03 0.15 0.11 -0.55 8.40 8.14 1f6rA1 ASP 64 HA 0.01 0.14 0.41 -0.75 4.63 4.44 1f6rA1 ASP 64 HB2 0.03 -0.05 0.09 -0.04 2.71 2.74 1f6rA1 ASP 64 HB3 0.01 0.08 0.00 -0.04 2.70 2.75 1f6rA1 GLN 65 H 0.05 -0.07 -0.32 -0.55 8.47 7.58 1f6rA1 GLN 65 HA 0.01 0.16 0.52 -0.75 4.36 4.30 1f6rA1 GLN 65 HB2 0.05 -0.06 -0.00 -0.04 2.15 2.10 1f6rA1 GLN 65 HB3 0.06 -0.07 -0.05 -0.04 2.02 1.93 1f6rA1 GLN 65 HG2 0.02 0.07 -0.13 -0.04 2.40 2.32 1f6rA1 GLN 65 HG3 0.02 0.03 -0.04 -0.04 2.39 2.37 1f6rA1 GLN 65 HE21 0.02 0.07 -0.34 -0.04 6.97 6.67 1f6rA1 GLN 65 HE22 0.01 0.13 -0.16 -0.04 7.69 7.63 1f6rA1 ASN 66 H 0.04 -0.02 -0.21 -0.55 8.53 7.79 1f6rA1 ASN 66 HA -0.00 0.24 0.91 -0.75 4.76 5.15 1f6rA1 ASN 66 HB2 0.04 0.08 0.23 -0.04 2.88 3.19 1f6rA1 ASN 66 HB3 0.02 -0.01 0.15 -0.04 2.79 2.92 1f6rA1 ASN 66 HD21 0.01 0.11 -0.04 -0.04 7.03 7.07 1f6rA1 ASN 66 HD22 0.00 0.08 0.05 -0.04 7.74 7.82 1f6rA1 PRO 67 HA 0.02 0.06 0.51 -0.51 4.44 4.53 1f6rA1 PRO 67 HB2 0.02 0.03 -0.02 -0.04 2.28 2.27 1f6rA1 PRO 67 HB3 -0.00 0.01 0.07 -0.04 2.02 2.05 1f6rA1 PRO 67 HG2 -0.21 -0.00 0.03 -0.04 2.03 1.81 1f6rA1 PRO 67 HG3 -0.08 0.06 0.03 -0.04 2.03 2.00 1f6rA1 PRO 67 HD2 -0.06 0.17 0.06 -0.04 3.68 3.81 1f6rA1 PRO 67 HD3 -0.03 0.28 -0.39 -0.04 3.65 3.47 1f6rA1 HIS 68 H 0.04 0.08 -0.31 -0.55 8.41 7.68 1f6rA1 HIS 68 HA -0.02 0.23 0.75 -0.75 4.63 4.84 1f6rA1 HIS 68 HB2 -0.01 -0.03 0.05 -0.04 3.26 3.23 1f6rA1 HIS 68 HB3 -0.02 0.01 0.15 -0.04 3.20 3.30 1f6rA1 HIS 68 HD2 -0.01 0.08 -0.33 -0.04 6.97 6.67 1f6rA1 HIS 68 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1f6rA1 SER 69 H 0.05 0.29 -0.52 -0.55 8.46 7.73 1f6rA1 SER 69 HA -0.01 0.09 0.45 -0.75 4.49 4.26 1f6rA1 SER 69 HB2 0.01 0.23 0.24 -0.04 3.95 4.39 1f6rA1 SER 69 HB3 0.01 -0.04 0.06 -0.04 3.93 3.92 1f6rA1 SER 70 H -0.10 0.29 0.25 -0.55 8.46 8.35 1f6rA1 SER 70 HA -0.07 0.10 0.39 -0.75 4.49 4.15 1f6rA1 SER 70 HB2 -0.15 -0.02 0.07 -0.04 3.95 3.82 1f6rA1 SER 70 HB3 -0.12 0.00 0.16 -0.04 3.93 3.93 1f6rA1 ASN 71 H -0.07 -0.03 -0.63 -0.55 8.53 7.25 1f6rA1 ASN 71 HA 0.02 -0.14 -0.36 -0.75 4.76 3.53 1f6rA1 ASN 71 HB2 -0.01 0.08 -0.41 -0.04 2.88 2.50 1f6rA1 ASN 71 HB3 -0.01 0.21 -0.30 -0.04 2.79 2.65 1f6rA1 ASN 71 HD21 -0.01 -0.07 -0.14 -0.04 7.03 6.76 1f6rA1 ASN 71 HD22 -0.01 0.12 -0.10 -0.04 7.74 7.71 1f6rA1 ILE 72 H -0.08 0.45 -0.03 -0.55 8.25 8.03 1f6rA1 ILE 72 HA 0.01 0.13 0.32 -0.75 4.18 3.89 1f6rA1 ILE 72 HB 0.21 -0.10 0.03 -0.04 1.89 1.99 1f6rA1 ILE 72 HG12 -0.42 0.07 -0.03 -0.04 1.49 1.07 1f6rA1 ILE 72 HG13 -0.28 -0.03 -0.03 -0.04 1.21 0.83 1f6rA1 ILE 72 HG23 0.23 0.00 -0.14 -0.04 0.93 0.99 1f6rA1 ILE 72 HD13 -0.10 0.04 -0.06 -0.04 0.88 0.72 1f6rA1 CYS 73 H 0.24 0.46 -0.05 -0.55 8.50 8.60 1f6rA1 CYS 73 HA 0.14 0.13 0.57 -0.75 4.58 4.66 1f6rA1 CYS 73 HB2 0.30 0.17 0.04 -0.04 2.97 3.44 1f6rA1 CYS 73 HB3 0.21 -0.06 0.06 -0.04 2.97 3.14 1f6rA1 ASN 74 H 0.06 0.47 -0.55 -0.55 8.53 7.97 1f6rA1 ASN 74 HA 0.01 0.06 0.28 -0.75 4.76 4.37 1f6rA1 ASN 74 HB2 0.03 0.04 -0.50 -0.04 2.88 2.41 1f6rA1 ASN 74 HB3 0.01 -0.04 0.25 -0.04 2.79 2.97 1f6rA1 ASN 74 HD21 0.00 -0.05 0.00 -0.04 7.03 6.94 1f6rA1 ASN 74 HD22 0.02 0.10 -0.02 -0.04 7.74 7.80 1f6rA1 ILE 75 H -0.00 0.15 -0.03 -0.55 8.25 7.82 1f6rA1 ILE 75 HA -0.07 0.12 0.71 -0.75 4.18 4.18 1f6rA1 ILE 75 HB -0.02 0.27 -0.40 -0.04 1.89 1.70 1f6rA1 ILE 75 HG12 -0.31 0.08 -0.03 -0.04 1.49 1.20 1f6rA1 ILE 75 HG13 -0.11 -0.01 0.12 -0.04 1.21 1.17 1f6rA1 ILE 75 HG23 -0.14 -0.03 -0.34 -0.04 0.93 0.38 1f6rA1 ILE 75 HD13 -0.08 -0.01 -0.07 -0.04 0.88 0.69 1f6rA1 SER 76 H -0.15 0.17 0.14 -0.55 8.46 8.08 1f6rA1 SER 76 HA -0.14 0.23 0.74 -0.75 4.49 4.56 1f6rA1 SER 76 HB2 -0.09 0.08 0.10 -0.04 3.95 4.01 1f6rA1 SER 76 HB3 -0.11 0.03 0.18 -0.04 3.93 3.98 1f6rA1 CYS 77 H -0.26 0.77 0.26 -0.55 8.50 8.72 1f6rA1 CYS 77 HA -0.70 0.07 0.20 -0.75 4.58 3.40 1f6rA1 CYS 77 HB2 -0.75 -0.02 -0.05 -0.04 2.97 2.11 1f6rA1 CYS 77 HB3 -1.89 0.03 -0.12 -0.04 2.97 0.94 1f6rA1 ASP 78 H -0.25 0.11 -0.26 -0.55 8.40 7.44 1f6rA1 ASP 78 HA -0.06 0.14 0.37 -0.75 4.63 4.32 1f6rA1 ASP 78 HB2 0.01 0.05 0.09 -0.04 2.71 2.82 1f6rA1 ASP 78 HB3 0.03 0.02 0.05 -0.04 2.70 2.76 1f6rA1 LYS 79 H -0.36 0.51 -0.44 -0.55 8.42 7.58 1f6rA1 LYS 79 HA -0.07 0.06 0.47 -0.75 4.32 4.03 1f6rA1 LYS 79 HB2 -0.39 0.06 -0.06 -0.04 1.87 1.44 1f6rA1 LYS 79 HB3 -0.09 -0.05 0.10 -0.04 1.79 1.72 1f6rA1 LYS 79 HG2 -0.21 0.02 0.07 -0.04 1.46 1.29 1f6rA1 LYS 79 HG3 -0.18 -0.03 0.07 -0.04 1.46 1.28 1f6rA1 LYS 79 HD2 -0.06 -0.00 0.05 -0.04 1.69 1.64 1f6rA1 LYS 79 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.53 1f6rA1 LYS 79 HE2 -0.08 -0.04 0.03 -0.04 2.99 2.85 1f6rA1 LYS 79 HE3 -0.07 0.03 0.05 -0.04 2.99 2.95 1f6rA1 PHE 80 H -0.21 0.50 -0.35 -0.55 8.34 7.73 1f6rA1 PHE 80 HA 0.05 0.05 0.57 -0.75 4.62 4.53 1f6rA1 PHE 80 HB2 0.08 0.14 -0.03 -0.04 3.15 3.30 1f6rA1 PHE 80 HB3 0.14 -0.06 -0.03 -0.04 3.06 3.06 1f6rA1 PHE 80 HD2 0.03 0.01 -0.18 -0.04 7.28 7.10 1f6rA1 PHE 80 HE2 0.03 0.01 -0.32 -0.04 7.38 7.05 1f6rA1 PHE 80 HZ 0.02 0.04 -0.17 -0.04 7.32 7.18 1f6rA1 LEU 81 H 0.11 0.33 -0.46 -0.55 8.37 7.80 1f6rA1 LEU 81 HA 0.15 0.51 1.17 -0.75 4.35 5.42 1f6rA1 LEU 81 HB2 0.11 0.05 0.09 -0.04 1.64 1.85 1f6rA1 LEU 81 HB3 0.11 -0.01 0.17 -0.04 1.64 1.88 1f6rA1 LEU 81 HG 0.34 -0.12 -0.21 -0.04 1.64 1.60 1f6rA1 LEU 81 HD13 0.24 -0.02 -0.04 -0.04 0.93 1.07 1f6rA1 LEU 81 HD23 0.18 0.07 -0.11 -0.04 0.89 0.99 1f6rA1 ASP 82 H 0.08 0.13 -0.21 -0.55 8.40 7.86 1f6rA1 ASP 82 HA 0.04 0.21 0.81 -0.75 4.63 4.94 1f6rA1 ASP 82 HB2 0.03 -0.22 0.20 -0.04 2.71 2.68 1f6rA1 ASP 82 HB3 0.03 0.04 0.10 -0.04 2.70 2.83 1f6rA1 ASP 83 H 0.03 0.11 0.13 -0.55 8.40 8.12 1f6rA1 ASP 83 HA 0.03 0.22 0.53 -0.75 4.63 4.66 1f6rA1 ASP 83 HB2 0.02 -0.03 0.05 -0.04 2.71 2.71 1f6rA1 ASP 83 HB3 0.01 0.02 0.10 -0.04 2.70 2.79 1f6rA1 ASP 84 H 0.03 0.05 -0.17 -0.55 8.40 7.76 1f6rA1 ASP 84 HA 0.01 0.13 0.70 -0.75 4.63 4.72 1f6rA1 ASP 84 HB2 0.01 0.05 0.11 -0.04 2.71 2.84 1f6rA1 ASP 84 HB3 0.02 0.02 0.19 -0.04 2.70 2.90 1f6rA1 LEU 85 H 0.01 0.29 0.17 -0.55 8.37 8.29 1f6rA1 LEU 85 HA 0.06 0.15 0.48 -0.75 4.35 4.28 1f6rA1 LEU 85 HB2 -0.01 0.07 0.09 -0.04 1.64 1.76 1f6rA1 LEU 85 HB3 0.04 -0.06 0.14 -0.04 1.64 1.72 1f6rA1 LEU 85 HG 0.00 0.16 0.02 -0.04 1.64 1.79 1f6rA1 LEU 85 HD13 -0.04 0.00 -0.03 -0.04 0.93 0.82 1f6rA1 LEU 85 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 1f6rA1 THR 86 H 0.01 0.09 -0.45 -0.55 8.28 7.38 1f6rA1 THR 86 HA -0.04 0.11 0.36 -0.75 4.39 4.06 1f6rA1 THR 86 HB 0.00 -0.02 0.05 -0.04 4.32 4.31 1f6rA1 THR 86 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.08 1f6rA1 ASP 87 H 0.05 0.21 -0.09 -0.55 8.40 8.02 1f6rA1 ASP 87 HA 0.06 0.09 0.38 -0.75 4.63 4.40 1f6rA1 ASP 87 HB2 0.23 0.02 -0.15 -0.04 2.71 2.77 1f6rA1 ASP 87 HB3 0.06 0.03 0.06 -0.04 2.70 2.80 1f6rA1 ASP 88 H 0.12 0.14 -0.35 -0.55 8.40 7.75 1f6rA1 ASP 88 HA -0.30 0.02 0.29 -0.75 4.63 3.89 1f6rA1 ASP 88 HB2 0.06 0.19 0.11 -0.04 2.71 3.03 1f6rA1 ASP 88 HB3 0.08 -0.05 -0.02 -0.04 2.70 2.66 1f6rA1 ILE 89 H -0.11 0.56 -0.14 -0.55 8.25 8.00 1f6rA1 ILE 89 HA -0.52 -0.02 0.39 -0.75 4.18 3.28 1f6rA1 ILE 89 HB -0.16 0.12 0.14 -0.04 1.89 1.95 1f6rA1 ILE 89 HG12 -0.27 -0.07 0.01 -0.04 1.49 1.11 1f6rA1 ILE 89 HG13 -0.09 0.31 0.11 -0.04 1.21 1.50 1f6rA1 ILE 89 HG23 -0.29 -0.02 -0.15 -0.04 0.93 0.43 1f6rA1 ILE 89 HD13 -0.14 -0.01 -0.00 -0.04 0.88 0.69 1f6rA1 MET 90 H -0.11 0.46 -0.16 -0.55 8.47 8.12 1f6rA1 MET 90 HA -0.15 0.02 0.37 -0.75 4.52 4.01 1f6rA1 MET 90 HB2 -0.05 -0.03 0.10 -0.04 2.15 2.13 1f6rA1 MET 90 HB3 -0.01 0.16 0.19 -0.04 2.03 2.33 1f6rA1 MET 90 HG2 -0.03 -0.05 -0.05 -0.04 2.63 2.45 1f6rA1 MET 90 HG3 -0.01 -0.02 -0.01 -0.04 2.56 2.48 1f6rA1 MET 90 HE3 0.12 -0.00 0.02 -0.04 2.10 2.20 1f6rA1 CYS 91 H -0.09 0.44 -0.22 -0.55 8.50 8.08 1f6rA1 CYS 91 HA -0.03 0.06 0.41 -0.75 4.58 4.26 1f6rA1 CYS 91 HB2 0.15 0.07 0.07 -0.04 2.97 3.22 1f6rA1 CYS 91 HB3 -0.29 0.12 0.12 -0.04 2.97 2.87 1f6rA1 VAL 92 H -0.40 0.65 -0.01 -0.55 8.24 7.92 1f6rA1 VAL 92 HA -0.22 -0.03 0.37 -0.75 4.13 3.50 1f6rA1 VAL 92 HB -0.75 0.10 0.13 -0.04 2.12 1.56 1f6rA1 VAL 92 HG13 -0.69 -0.01 -0.15 -0.04 0.97 0.08 1f6rA1 VAL 92 HG23 -1.43 0.05 -0.02 -0.04 0.95 -0.49 1f6rA1 LYS 93 H -0.31 0.64 -0.27 -0.55 8.42 7.93 1f6rA1 LYS 93 HA -0.20 -0.01 0.42 -0.75 4.32 3.78 1f6rA1 LYS 93 HB2 -0.29 0.23 0.17 -0.04 1.87 1.94 1f6rA1 LYS 93 HB3 -0.32 -0.05 -0.01 -0.04 1.79 1.37 1f6rA1 LYS 93 HG2 -1.85 -0.06 0.01 -0.04 1.46 -0.48 1f6rA1 LYS 93 HG3 -0.62 -0.02 0.00 -0.04 1.46 0.77 1f6rA1 LYS 93 HD2 -0.38 0.01 -0.17 -0.04 1.69 1.11 1f6rA1 LYS 93 HD3 -0.37 -0.01 -0.01 -0.04 1.68 1.24 1f6rA1 LYS 93 HE2 -0.87 -0.04 -0.01 -0.04 2.99 2.03 1f6rA1 LYS 93 HE3 -0.47 0.06 -0.07 -0.04 2.99 2.47 1f6rA1 LYS 94 H -0.12 0.40 -0.25 -0.55 8.42 7.90 1f6rA1 LYS 94 HA 0.03 0.02 0.46 -0.75 4.32 4.07 1f6rA1 LYS 94 HB2 -0.03 0.20 0.20 -0.04 1.87 2.21 1f6rA1 LYS 94 HB3 0.11 -0.07 -0.03 -0.04 1.79 1.76 1f6rA1 LYS 94 HG2 0.01 -0.04 0.03 -0.04 1.46 1.41 1f6rA1 LYS 94 HG3 0.03 0.02 0.02 -0.04 1.46 1.49 1f6rA1 LYS 94 HD2 0.11 -0.02 -0.04 -0.04 1.69 1.70 1f6rA1 LYS 94 HD3 0.06 -0.05 0.01 -0.04 1.68 1.66 1f6rA1 LYS 94 HE2 0.07 0.23 0.03 -0.04 2.99 3.28 1f6rA1 LYS 94 HE3 0.04 -0.05 0.00 -0.04 2.99 2.94 1f6rA1 ILE 95 H -0.30 0.47 -0.10 -0.55 8.25 7.78 1f6rA1 ILE 95 HA -0.72 -0.00 0.43 -0.75 4.18 3.14 1f6rA1 ILE 95 HB -0.23 0.12 0.13 -0.04 1.89 1.87 1f6rA1 ILE 95 HG12 -3.28 -0.07 0.00 -0.04 1.49 -1.90 1f6rA1 ILE 95 HG13 -1.09 0.15 0.01 -0.04 1.21 0.23 1f6rA1 ILE 95 HG23 -1.11 -0.01 -0.11 -0.04 0.93 -0.34 1f6rA1 ILE 95 HD13 -0.78 -0.03 -0.07 -0.04 0.88 -0.04 1f6rA1 LEU 96 H 0.03 0.70 -0.12 -0.55 8.37 8.43 1f6rA1 LEU 96 HA 0.15 -0.08 0.31 -0.75 4.35 3.97 1f6rA1 LEU 96 HB2 0.25 0.14 0.12 -0.04 1.64 2.11 1f6rA1 LEU 96 HB3 0.22 -0.03 -0.07 -0.04 1.64 1.72 1f6rA1 LEU 96 HG 0.37 0.09 -0.04 -0.04 1.64 2.02 1f6rA1 LEU 96 HD13 0.42 -0.00 -0.11 -0.04 0.93 1.20 1f6rA1 LEU 96 HD23 0.25 -0.02 -0.17 -0.04 0.89 0.91 1f6rA1 ASP 97 H 0.09 0.52 -0.21 -0.55 8.40 8.25 1f6rA1 ASP 97 HA 0.07 -0.01 0.38 -0.75 4.63 4.31 1f6rA1 ASP 97 HB2 0.08 0.11 0.19 -0.04 2.71 3.04 1f6rA1 ASP 97 HB3 0.07 -0.05 0.02 -0.04 2.70 2.70 1f6rA1 LYS 98 H 0.05 0.40 -0.21 -0.55 8.42 8.11 1f6rA1 LYS 98 HA 0.06 0.09 0.61 -0.75 4.32 4.32 1f6rA1 LYS 98 HB2 0.21 -0.04 0.16 -0.04 1.87 2.16 1f6rA1 LYS 98 HB3 0.13 -0.06 0.04 -0.04 1.79 1.85 1f6rA1 LYS 98 HG2 0.10 -0.07 -0.03 -0.04 1.46 1.42 1f6rA1 LYS 98 HG3 0.19 0.25 0.08 -0.04 1.46 1.93 1f6rA1 LYS 98 HD2 0.16 -0.02 -0.02 -0.04 1.69 1.77 1f6rA1 LYS 98 HD3 0.15 -0.05 -0.01 -0.04 1.68 1.73 1f6rA1 LYS 98 HE2 0.04 -0.03 -0.00 -0.04 2.99 2.95 1f6rA1 LYS 98 HE3 0.06 0.02 0.00 -0.04 2.99 3.03 1f6rA1 VAL 99 H -0.02 0.71 0.18 -0.55 8.24 8.56 1f6rA1 VAL 99 HA 0.05 0.21 1.01 -0.75 4.13 4.64 1f6rA1 VAL 99 HB -0.19 0.05 0.06 -0.04 2.12 1.99 1f6rA1 VAL 99 HG13 0.20 -0.03 -0.03 -0.04 0.97 1.08 1f6rA1 VAL 99 HG23 0.06 -0.02 -0.05 -0.04 0.95 0.90 1f6rA1 GLY 100 H 0.05 0.25 0.13 -0.55 8.43 8.32 1f6rA1 GLY 100 HA2 0.07 0.15 0.40 -0.51 4.01 4.11 1f6rA1 GLY 100 HA3 0.06 0.12 0.71 -0.51 4.01 4.39 1f6rA1 ILE 101 H -0.01 0.22 0.13 -0.55 8.25 8.04 1f6rA1 ILE 101 HA 0.18 0.10 0.40 -0.75 4.18 4.11 1f6rA1 ILE 101 HB -0.32 0.07 0.08 -0.04 1.89 1.68 1f6rA1 ILE 101 HG12 -1.21 0.01 -0.05 -0.04 1.49 0.21 1f6rA1 ILE 101 HG13 -1.01 -0.03 -0.13 -0.04 1.21 0.00 1f6rA1 ILE 101 HG23 -0.35 0.02 -0.03 -0.04 0.93 0.52 1f6rA1 ILE 101 HD13 -1.15 0.00 0.03 -0.04 0.88 -0.28 1f6rA1 ASN 102 H 0.05 0.17 -0.23 -0.55 8.53 7.97 1f6rA1 ASN 102 HA 0.16 0.13 0.39 -0.75 4.76 4.69 1f6rA1 ASN 102 HB2 0.08 0.06 0.01 -0.04 2.88 2.99 1f6rA1 ASN 102 HB3 0.08 0.02 0.09 -0.04 2.79 2.94 1f6rA1 ASN 102 HD21 0.12 0.03 -0.03 -0.04 7.03 7.11 1f6rA1 ASN 102 HD22 0.07 0.04 -0.01 -0.04 7.74 7.80 1f6rA1 TYR 103 H 0.28 0.31 -0.99 -0.55 8.29 7.34 1f6rA1 TYR 103 HA -0.07 0.07 0.43 -0.75 4.56 4.23 1f6rA1 TYR 103 HB2 -0.13 0.07 -0.09 -0.04 3.06 2.86 1f6rA1 TYR 103 HB3 -0.38 0.06 -0.04 -0.04 2.98 2.58 1f6rA1 TYR 103 HD2 -1.17 0.03 -0.07 -0.04 7.15 5.90 1f6rA1 TYR 103 HE2 -0.33 -0.01 -0.00 -0.04 6.85 6.47 1f6rA1 TRP 104 H 0.47 0.44 -0.13 -0.55 7.97 8.20 1f6rA1 TRP 104 HA -0.10 0.12 0.62 -0.75 4.62 4.50 1f6rA1 TRP 104 HB2 0.00 0.15 0.23 -0.04 3.23 3.58 1f6rA1 TRP 104 HB3 0.04 -0.11 0.04 -0.04 3.23 3.15 1f6rA1 TRP 104 HD1 0.10 -0.00 -0.02 -0.04 7.22 7.26 1f6rA1 TRP 104 HE1 0.24 0.47 0.05 -0.04 10.20 10.91 1f6rA1 TRP 104 HE3 0.06 0.22 0.12 -0.04 7.59 7.96 1f6rA1 TRP 104 HZ2 -0.02 -0.03 -0.05 -0.04 7.44 7.30 1f6rA1 TRP 104 HZ3 0.12 0.03 -0.12 -0.04 7.13 7.12 1f6rA1 TRP 104 HH2 -0.11 -0.02 -0.01 -0.04 7.19 7.01 1f6rA1 LEU 105 H -0.04 0.29 0.06 -0.55 8.37 8.14 1f6rA1 LEU 105 HA 0.03 0.11 0.29 -0.75 4.35 4.03 1f6rA1 LEU 105 HB2 -0.02 0.00 0.08 -0.04 1.64 1.67 1f6rA1 LEU 105 HB3 -0.01 -0.00 0.01 -0.04 1.64 1.60 1f6rA1 LEU 105 HG -0.09 0.13 0.02 -0.04 1.64 1.66 1f6rA1 LEU 105 HD13 -0.05 -0.00 0.02 -0.04 0.93 0.86 1f6rA1 LEU 105 HD23 -0.01 0.01 0.00 -0.04 0.89 0.84 1f6rA1 ALA 106 H 0.11 0.12 -0.34 -0.55 8.40 7.74 1f6rA1 ALA 106 HA -0.04 0.07 0.35 -0.75 4.34 3.97 1f6rA1 ALA 106 HB3 0.04 0.04 -0.04 -0.04 1.41 1.41 1f6rA1 HIS 107 H 0.18 0.46 -0.34 -0.55 8.41 8.16 1f6rA1 HIS 107 HA -0.11 0.02 0.32 -0.75 4.63 4.11 1f6rA1 HIS 107 HB2 -0.15 -0.02 0.05 -0.04 3.26 3.09 1f6rA1 HIS 107 HB3 -0.00 0.17 0.04 -0.04 3.20 3.36 1f6rA1 HIS 107 HD2 -0.32 0.01 -0.03 -0.04 6.97 6.58 1f6rA1 HIS 107 HE1 -0.08 0.00 -0.11 -0.04 7.75 7.52 1f6rA1 LYS 108 H 0.10 0.27 -0.13 -0.55 8.42 8.11 1f6rA1 LYS 108 HA -0.07 0.03 0.34 -0.75 4.32 3.87 1f6rA1 LYS 108 HB2 0.09 -0.04 0.07 -0.04 1.87 1.94 1f6rA1 LYS 108 HB3 0.03 0.08 0.10 -0.04 1.79 1.97 1f6rA1 LYS 108 HG2 0.01 -0.00 -0.07 -0.04 1.46 1.36 1f6rA1 LYS 108 HG3 -0.01 0.03 -0.25 -0.04 1.46 1.19 1f6rA1 LYS 108 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1f6rA1 LYS 108 HD3 0.05 -0.03 0.01 -0.04 1.68 1.67 1f6rA1 LYS 108 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1f6rA1 LYS 108 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1f6rA1 ALA 109 H -0.04 0.41 -0.28 -0.55 8.40 7.94 1f6rA1 ALA 109 HA -0.05 0.08 0.51 -0.75 4.34 4.12 1f6rA1 ALA 109 HB3 -0.05 -0.02 0.04 -0.04 1.41 1.33 1f6rA1 LEU 110 H -0.14 0.72 0.04 -0.55 8.37 8.44 1f6rA1 LEU 110 HA -0.08 0.21 1.04 -0.75 4.35 4.77 1f6rA1 LEU 110 HB2 -0.37 0.05 0.00 -0.04 1.64 1.28 1f6rA1 LEU 110 HB3 -0.20 -0.04 0.12 -0.04 1.64 1.48 1f6rA1 LEU 110 HG -0.18 -0.09 -0.25 -0.04 1.64 1.07 1f6rA1 LEU 110 HD13 -0.71 -0.01 -0.02 -0.04 0.93 0.15 1f6rA1 LEU 110 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.73 1f6rA1 CYS 111 H -0.25 0.54 0.04 -0.55 8.50 8.27 1f6rA1 CYS 111 HA -0.12 0.22 0.97 -0.75 4.58 4.89 1f6rA1 CYS 111 HB2 -0.29 -0.02 0.14 -0.04 2.97 2.76 1f6rA1 CYS 111 HB3 -0.23 -0.05 0.22 -0.04 2.97 2.87 1f6rA1 SER 112 H -0.18 0.20 -0.14 -0.55 8.46 7.79 1f6rA1 SER 112 HA -0.23 0.13 0.81 -0.75 4.49 4.44 1f6rA1 SER 112 HB2 -0.13 0.10 0.02 -0.04 3.95 3.89 1f6rA1 SER 112 HB3 -0.09 -0.06 0.13 -0.04 3.93 3.88 1f6rA1 GLU 113 H -0.03 0.28 -0.18 -0.55 8.60 8.12 1f6rA1 GLU 113 HA 0.02 0.01 0.36 -0.75 4.29 3.93 1f6rA1 GLU 113 HB2 0.02 -0.10 0.12 -0.04 2.09 2.08 1f6rA1 GLU 113 HB3 -0.00 0.25 -0.11 -0.04 1.99 2.08 1f6rA1 GLU 113 HG2 -0.01 -0.02 -0.26 -0.04 2.34 2.01 1f6rA1 GLU 113 HG3 0.02 0.03 -0.32 -0.04 2.34 2.03 1f6rA1 LYS 114 H 0.05 0.17 0.13 -0.55 8.42 8.21 1f6rA1 LYS 114 HA 0.05 -0.00 0.34 -0.75 4.32 3.96 1f6rA1 LYS 114 HB2 0.10 0.31 -0.02 -0.04 1.87 2.22 1f6rA1 LYS 114 HB3 0.06 -0.03 0.22 -0.04 1.79 2.00 1f6rA1 LYS 114 HG2 0.03 -0.01 0.03 -0.04 1.46 1.47 1f6rA1 LYS 114 HG3 0.03 -0.05 -0.15 -0.04 1.46 1.25 1f6rA1 LYS 114 HD2 0.03 0.04 -0.07 -0.04 1.69 1.65 1f6rA1 LYS 114 HD3 0.05 0.04 -0.01 -0.04 1.68 1.71 1f6rA1 LYS 114 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1f6rA1 LYS 114 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1f6rA1 LEU 115 H 0.11 0.07 -0.32 -0.55 8.37 7.68 1f6rA1 LEU 115 HA 0.54 0.23 0.25 -0.75 4.35 4.62 1f6rA1 LEU 115 HB2 0.14 -0.01 -0.14 -0.04 1.64 1.59 1f6rA1 LEU 115 HB3 0.22 -0.04 -0.12 -0.04 1.64 1.67 1f6rA1 LEU 115 HG 0.08 -0.15 -0.32 -0.04 1.64 1.21 1f6rA1 LEU 115 HD13 0.06 0.00 -0.14 -0.04 0.93 0.81 1f6rA1 LEU 115 HD23 0.04 0.09 -0.29 -0.04 0.89 0.68 1f6rA1 ASP 116 H 0.08 0.03 -0.48 -0.55 8.40 7.49 1f6rA1 ASP 116 HA 0.06 0.03 0.26 -0.75 4.63 4.23 1f6rA1 ASP 116 HB2 -0.02 0.06 -0.06 -0.04 2.71 2.66 1f6rA1 ASP 116 HB3 0.02 0.01 0.05 -0.04 2.70 2.73 1f6rA1 GLN 117 H -0.09 0.31 -0.38 -0.55 8.47 7.76 1f6rA1 GLN 117 HA -0.22 0.11 0.53 -0.75 4.36 4.02 1f6rA1 GLN 117 HB2 -0.40 -0.01 0.15 -0.04 2.15 1.85 1f6rA1 GLN 117 HB3 -0.26 -0.02 0.08 -0.04 2.02 1.78 1f6rA1 GLN 117 HG2 -1.66 0.05 -0.33 -0.04 2.40 0.42 1f6rA1 GLN 117 HG3 -1.04 -0.03 -0.03 -0.04 2.39 1.25 1f6rA1 GLN 117 HE21 0.05 0.01 0.03 -0.04 6.97 7.02 1f6rA1 GLN 117 HE22 -0.26 -0.03 -0.01 -0.04 7.69 7.35 1f6rA1 TRP 118 H 0.09 0.67 -0.42 -0.55 7.97 7.77 1f6rA1 TRP 118 HA 0.03 0.15 0.74 -0.75 4.62 4.78 1f6rA1 TRP 118 HB2 0.09 0.05 0.10 -0.04 3.23 3.43 1f6rA1 TRP 118 HB3 0.13 -0.08 0.19 -0.04 3.23 3.42 1f6rA1 TRP 118 HD1 0.04 -0.10 0.00 -0.04 7.22 7.12 1f6rA1 TRP 118 HE1 0.05 0.10 -0.03 -0.04 10.20 10.28 1f6rA1 TRP 118 HE3 0.08 -0.06 -0.09 -0.04 7.59 7.48 1f6rA1 TRP 118 HZ2 0.06 0.03 -0.02 -0.04 7.44 7.48 1f6rA1 TRP 118 HZ3 -0.29 -0.04 -0.04 -0.04 7.13 6.71 1f6rA1 TRP 118 HH2 -0.96 -0.01 -0.02 -0.04 7.19 6.17 1f6rA1 LEU 119 H 0.00 0.28 -0.29 -0.55 8.37 7.81 1f6rA1 LEU 119 HA 0.05 0.04 0.58 -0.75 4.35 4.26 1f6rA1 LEU 119 HB2 -0.01 0.46 0.19 -0.04 1.64 2.23 1f6rA1 LEU 119 HB3 -0.07 -0.07 -0.13 -0.04 1.64 1.32 1f6rA1 LEU 119 HG 0.03 -0.02 -0.02 -0.04 1.64 1.59 1f6rA1 LEU 119 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.93 1f6rA1 LEU 119 HD23 0.14 -0.02 -0.13 -0.04 0.89 0.83 1f6rA1 CYS 120 H -0.64 0.23 0.07 -0.55 8.50 7.61 1f6rA1 CYS 120 HA -0.28 0.16 0.74 -0.75 4.58 4.44 1f6rA1 CYS 120 HB2 -1.71 -0.04 0.06 -0.04 2.97 1.24 1f6rA1 CYS 120 HB3 -0.46 0.03 -0.04 -0.04 2.97 2.47 1f6rA1 GLU 121 H -0.16 0.20 0.06 -0.55 8.60 8.16 1f6rA1 GLU 121 HA -0.09 0.05 0.68 -0.75 4.29 4.17 1f6rA1 GLU 121 HB2 -0.08 0.02 0.08 -0.04 2.09 2.07 1f6rA1 GLU 121 HB3 -0.06 0.07 -0.03 -0.04 1.99 1.93 1f6rA1 GLU 121 HG2 -0.03 0.05 -0.00 -0.04 2.34 2.32 1f6rA1 GLU 121 HG3 -0.03 -0.08 0.09 -0.04 2.34 2.28 1f6rA1 LYS 122 H -0.02 0.15 0.18 -0.55 8.42 8.17 1f6rA1 LYS 122 HA 0.00 0.01 0.31 -0.75 4.32 3.89 1f6rA1 LEU 123 H -0.03 0.04 -0.33 -0.55 8.37 7.50 1f6rA1 LEU 123 HA 0.22 0.09 0.11 -0.75 4.35 4.02 1f6rA1 LEU 123 HB2 0.17 -0.04 -0.04 -0.04 1.64 1.68 1f6rA1 LEU 123 HB3 0.08 0.26 -0.17 -0.04 1.64 1.76 1f6rA1 LEU 123 HG 0.11 0.02 0.08 -0.04 1.64 1.81 1f6rA1 LEU 123 HD13 0.24 -0.01 0.01 -0.04 0.93 1.14 1f6rA1 LEU 123 HD23 0.06 -0.00 0.02 -0.04 0.89 0.94