============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 2 1.000 39.709 38.681 48.437 -99.200 -91.000 TRP 6 1.040 35.130 34.804 43.068 -99.200 -91.000 TRP6 6 1.020 36.471 36.381 41.940 -99.200 -91.000 TYR 9 0.840 40.614 30.539 34.384 -99.200 -91.000 TYR 14 0.840 42.312 19.489 42.574 -99.200 -91.000 PHE 17 1.000 46.032 20.626 47.778 -99.200 -91.000 PHE 47 1.000 36.958 37.481 53.474 -99.200 -91.000 HIS 58 0.900 34.660 22.028 53.506 -99.200 -91.000 PHE 62 1.000 37.951 32.754 55.717 -99.200 -91.000 PHE 96 1.000 45.644 25.470 54.845 -99.200 -91.000 HIS 98 0.900 43.059 29.228 50.334 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p6pA1 ALA 1 HA -0.01 0.01 0.19 -0.75 4.34 3.77 1p6pA1 ALA 1 HB3 -0.20 -0.01 0.00 -0.04 1.41 1.16 1p6pA1 PHE 2 H 0.23 0.14 0.04 -0.55 8.34 8.20 1p6pA1 PHE 2 HA 0.29 0.16 0.48 -0.75 4.62 4.80 1p6pA1 PHE 2 HB2 0.26 -0.03 -0.07 -0.04 3.15 3.27 1p6pA1 PHE 2 HB3 0.20 -0.03 -0.07 -0.04 3.06 3.12 1p6pA1 PHE 2 HD2 0.06 0.03 -0.10 -0.04 7.28 7.23 1p6pA1 PHE 2 HE2 0.02 0.04 -0.23 -0.04 7.38 7.17 1p6pA1 PHE 2 HZ 0.01 -0.05 -0.28 -0.04 7.32 6.96 1p6pA1 ASN 3 H 0.19 0.12 -0.21 -0.55 8.53 8.07 1p6pA1 ASN 3 HA 0.19 0.07 0.40 -0.75 4.76 4.66 1p6pA1 ASN 3 HB2 0.04 0.01 0.14 -0.04 2.88 3.02 1p6pA1 ASN 3 HB3 0.05 0.03 0.07 -0.04 2.79 2.89 1p6pA1 ASN 3 HD21 0.00 -0.06 -0.04 -0.04 7.03 6.89 1p6pA1 ASN 3 HD22 0.00 -0.01 -0.18 -0.04 7.74 7.52 1p6pA1 GLY 4 H 0.18 0.49 0.43 -0.55 8.43 8.99 1p6pA1 GLY 4 HA2 -0.04 -0.06 0.33 -0.51 4.01 3.73 1p6pA1 GLY 4 HA3 -0.18 0.22 0.82 -0.51 4.01 4.36 1p6pA1 THR 5 H -0.24 0.14 0.22 -0.55 8.28 7.85 1p6pA1 THR 5 HA 0.09 0.23 0.96 -0.75 4.39 4.92 1p6pA1 THR 5 HB -0.09 -0.06 0.16 -0.04 4.32 4.28 1p6pA1 THR 5 HG23 0.03 0.01 -0.10 -0.04 1.22 1.12 1p6pA1 TRP 6 H 0.30 0.45 0.19 -0.55 7.97 8.36 1p6pA1 TRP 6 HA 0.05 0.26 0.90 -0.75 4.62 5.07 1p6pA1 TRP 6 HB2 0.06 -0.04 0.06 -0.04 3.23 3.28 1p6pA1 TRP 6 HB3 0.06 -0.03 -0.22 -0.04 3.23 3.00 1p6pA1 TRP 6 HD1 0.08 0.22 -0.22 -0.04 7.22 7.26 1p6pA1 TRP 6 HE1 0.11 0.41 -0.26 -0.04 10.20 10.42 1p6pA1 TRP 6 HE3 0.07 -0.06 -0.48 -0.04 7.59 7.07 1p6pA1 TRP 6 HZ2 0.01 0.18 -0.15 -0.04 7.44 7.45 1p6pA1 TRP 6 HZ3 0.04 -0.05 -0.69 -0.04 7.13 6.38 1p6pA1 TRP 6 HH2 -0.02 0.14 -0.21 -0.04 7.19 7.05 1p6pA1 ASN 7 H 0.19 0.81 0.26 -0.55 8.53 9.24 1p6pA1 ASN 7 HA 0.13 0.10 0.96 -0.75 4.76 5.20 1p6pA1 ASN 7 HB2 0.07 -0.01 0.07 -0.04 2.88 2.97 1p6pA1 ASN 7 HB3 0.12 -0.00 0.14 -0.04 2.79 3.01 1p6pA1 ASN 7 HD21 0.05 -0.00 -0.01 -0.04 7.03 7.03 1p6pA1 ASN 7 HD22 0.04 -0.06 -0.02 -0.04 7.74 7.66 1p6pA1 VAL 8 H 0.09 0.48 0.24 -0.55 8.24 8.50 1p6pA1 VAL 8 HA 0.00 0.11 0.77 -0.75 4.13 4.25 1p6pA1 VAL 8 HB 0.01 0.18 0.15 -0.04 2.12 2.42 1p6pA1 VAL 8 HG13 -0.12 -0.01 -0.11 -0.04 0.97 0.68 1p6pA1 VAL 8 HG23 -0.00 -0.04 -0.08 -0.04 0.95 0.78 1p6pA1 TYR 9 H -0.30 0.43 0.41 -0.55 8.29 8.27 1p6pA1 TYR 9 HA 0.02 0.23 1.01 -0.75 4.56 5.06 1p6pA1 TYR 9 HB2 0.02 -0.04 0.13 -0.04 3.06 3.13 1p6pA1 TYR 9 HB3 0.03 0.02 -0.03 -0.04 2.98 2.96 1p6pA1 TYR 9 HD2 0.04 0.04 -0.09 -0.04 7.15 7.09 1p6pA1 TYR 9 HE2 0.04 -0.00 -0.22 -0.04 6.85 6.63 1p6pA1 ALA 10 H -0.42 0.34 0.29 -0.55 8.40 8.06 1p6pA1 ALA 10 HA -0.06 0.16 0.70 -0.75 4.34 4.38 1p6pA1 ALA 10 HB3 -0.13 0.00 -0.02 -0.04 1.41 1.22 1p6pA1 GLN 11 H -0.08 0.31 0.14 -0.55 8.47 8.30 1p6pA1 GLN 11 HA -0.21 0.30 0.99 -0.75 4.36 4.68 1p6pA1 GLN 11 HB2 -0.14 -0.01 0.11 -0.04 2.15 2.07 1p6pA1 GLN 11 HB3 -0.43 -0.02 0.01 -0.04 2.02 1.54 1p6pA1 GLN 11 HG2 -0.27 0.06 -0.26 -0.04 2.40 1.89 1p6pA1 GLN 11 HG3 -0.18 0.02 -0.24 -0.04 2.39 1.94 1p6pA1 GLN 11 HE21 -0.38 0.07 0.04 -0.04 6.97 6.66 1p6pA1 GLN 11 HE22 -0.16 0.03 -0.14 -0.04 7.69 7.38 1p6pA1 GLU 12 H -0.11 0.64 0.32 -0.55 8.60 8.90 1p6pA1 GLU 12 HA -0.01 0.11 1.01 -0.75 4.29 4.65 1p6pA1 GLU 12 HB2 -0.05 -0.01 0.23 -0.04 2.09 2.21 1p6pA1 GLU 12 HB3 -0.02 0.00 0.11 -0.04 1.99 2.05 1p6pA1 GLU 12 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.28 1p6pA1 GLU 12 HG3 -0.06 0.01 -0.13 -0.04 2.34 2.11 1p6pA1 ASN 13 H 0.03 0.17 0.21 -0.55 8.53 8.40 1p6pA1 ASN 13 HA 0.06 -0.03 0.39 -0.75 4.76 4.42 1p6pA1 ASN 13 HB2 0.02 -0.02 -0.09 -0.04 2.88 2.76 1p6pA1 ASN 13 HB3 0.04 0.38 0.25 -0.04 2.79 3.42 1p6pA1 ASN 13 HD21 0.07 -0.06 0.05 -0.04 7.03 7.05 1p6pA1 ASN 13 HD22 0.08 0.40 0.10 -0.04 7.74 8.28 1p6pA1 TYR 14 H 0.17 0.18 -0.22 -0.55 8.29 7.86 1p6pA1 TYR 14 HA 0.05 0.13 0.33 -0.75 4.56 4.32 1p6pA1 TYR 14 HB2 -0.03 0.00 -0.13 -0.04 3.06 2.87 1p6pA1 TYR 14 HB3 0.01 0.06 0.00 -0.04 2.98 3.01 1p6pA1 TYR 14 HD2 0.00 0.07 -0.00 -0.04 7.15 7.18 1p6pA1 TYR 14 HE2 0.05 0.13 -0.07 -0.04 6.85 6.91 1p6pA1 GLU 15 H 0.08 0.06 -0.14 -0.55 8.60 8.07 1p6pA1 GLU 15 HA -0.09 0.15 0.38 -0.75 4.29 3.97 1p6pA1 GLU 15 HB2 0.02 0.04 0.09 -0.04 2.09 2.20 1p6pA1 GLU 15 HB3 0.01 -0.05 0.07 -0.04 1.99 1.99 1p6pA1 GLU 15 HG2 -0.02 -0.00 -0.10 -0.04 2.34 2.17 1p6pA1 GLU 15 HG3 -0.03 0.03 -0.04 -0.04 2.34 2.26 1p6pA1 ASN 16 H 0.05 0.09 -0.14 -0.55 8.53 7.99 1p6pA1 ASN 16 HA -0.00 0.06 0.40 -0.75 4.76 4.46 1p6pA1 ASN 16 HB2 0.05 0.05 0.09 -0.04 2.88 3.03 1p6pA1 ASN 16 HB3 0.02 0.05 0.04 -0.04 2.79 2.86 1p6pA1 ASN 16 HD21 0.01 0.02 0.01 -0.04 7.03 7.04 1p6pA1 ASN 16 HD22 0.02 0.03 0.04 -0.04 7.74 7.79 1p6pA1 PHE 17 H 0.20 0.33 -0.38 -0.55 8.34 7.94 1p6pA1 PHE 17 HA 0.01 0.03 0.34 -0.75 4.62 4.24 1p6pA1 PHE 17 HB2 0.05 0.05 -0.10 -0.04 3.15 3.11 1p6pA1 PHE 17 HB3 0.12 0.04 0.07 -0.04 3.06 3.26 1p6pA1 PHE 17 HD2 0.07 0.06 -0.21 -0.04 7.28 7.15 1p6pA1 PHE 17 HE2 0.07 -0.02 -0.16 -0.04 7.38 7.23 1p6pA1 PHE 17 HZ 0.09 -0.01 -0.10 -0.04 7.32 7.26 1p6pA1 LEU 18 H 0.04 0.40 -0.39 -0.55 8.37 7.88 1p6pA1 LEU 18 HA -0.16 0.07 0.45 -0.75 4.35 3.95 1p6pA1 LEU 18 HB2 -0.14 0.11 0.15 -0.04 1.64 1.72 1p6pA1 LEU 18 HB3 -0.13 -0.11 -0.03 -0.04 1.64 1.34 1p6pA1 LEU 18 HG -0.39 0.25 0.04 -0.04 1.64 1.49 1p6pA1 LEU 18 HD13 -0.51 -0.03 -0.12 -0.04 0.93 0.23 1p6pA1 LEU 18 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.74 1p6pA1 ARG 19 H -0.06 0.34 -0.11 -0.55 8.46 8.07 1p6pA1 ARG 19 HA -0.07 0.10 0.38 -0.75 4.34 4.00 1p6pA1 ARG 19 HB2 -0.05 0.04 -0.08 -0.04 1.90 1.77 1p6pA1 ARG 19 HB3 -0.04 -0.03 0.04 -0.04 1.80 1.73 1p6pA1 ARG 19 HG2 -0.04 0.23 0.11 -0.04 1.67 1.93 1p6pA1 ARG 19 HG3 -0.02 -0.05 0.05 -0.04 1.67 1.60 1p6pA1 ARG 19 HD2 -0.03 -0.00 -0.03 -0.04 3.22 3.12 1p6pA1 ARG 19 HD3 -0.03 -0.01 -0.06 -0.04 3.22 3.07 1p6pA1 THR 20 H -0.11 0.54 -0.15 -0.55 8.28 8.01 1p6pA1 THR 20 HA -0.09 -0.03 0.38 -0.75 4.39 3.90 1p6pA1 THR 20 HB -0.30 0.22 0.20 -0.04 4.32 4.40 1p6pA1 THR 20 HG23 -0.11 0.00 -0.05 -0.04 1.22 1.02 1p6pA1 VAL 21 H -0.33 0.46 -0.19 -0.55 8.24 7.64 1p6pA1 VAL 21 HA -0.20 -0.01 0.34 -0.75 4.13 3.51 1p6pA1 VAL 21 HB -0.22 0.00 0.13 -0.04 2.12 2.00 1p6pA1 VAL 21 HG13 -0.09 -0.05 -0.07 -0.04 0.97 0.72 1p6pA1 VAL 21 HG23 -0.57 0.03 0.10 -0.04 0.95 0.48 1p6pA1 GLY 22 H -0.11 0.41 -0.90 -0.55 8.43 7.28 1p6pA1 GLY 22 HA2 -0.06 0.03 0.30 -0.51 4.01 3.76 1p6pA1 GLY 22 HA3 -0.06 0.05 0.66 -0.51 4.01 4.14 1p6pA1 LEU 23 H -0.08 0.34 -0.04 -0.55 8.37 8.04 1p6pA1 LEU 23 HA -0.05 0.10 0.49 -0.75 4.35 4.14 1p6pA1 LEU 23 HB2 -0.07 0.07 -0.03 -0.04 1.64 1.56 1p6pA1 LEU 23 HB3 -0.05 -0.06 -0.07 -0.04 1.64 1.41 1p6pA1 LEU 23 HG -0.05 -0.05 -0.08 -0.04 1.64 1.42 1p6pA1 LEU 23 HD13 -0.04 0.00 -0.03 -0.04 0.93 0.83 1p6pA1 LEU 23 HD23 -0.07 0.01 -0.23 -0.04 0.89 0.57 1p6pA1 PRO 24 HA -0.03 0.15 0.61 -0.51 4.44 4.66 1p6pA1 PRO 24 HB2 -0.02 -0.15 0.05 -0.04 2.28 2.12 1p6pA1 PRO 24 HB3 -0.02 0.13 0.12 -0.04 2.02 2.21 1p6pA1 PRO 24 HG2 -0.02 -0.11 0.14 -0.04 2.03 2.00 1p6pA1 PRO 24 HG3 -0.02 0.12 0.09 -0.04 2.03 2.18 1p6pA1 PRO 24 HD2 -0.03 0.08 0.24 -0.04 3.68 3.93 1p6pA1 PRO 24 HD3 -0.03 0.36 0.18 -0.04 3.65 4.12 1p6pA1 GLU 25 H -0.02 0.23 0.15 -0.55 8.60 8.41 1p6pA1 GLU 25 HA -0.03 0.08 0.27 -0.75 4.29 3.86 1p6pA1 GLU 25 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.11 1p6pA1 GLU 25 HB3 -0.02 0.03 0.00 -0.04 1.99 1.96 1p6pA1 GLU 25 HG2 -0.02 0.03 0.12 -0.04 2.34 2.42 1p6pA1 GLU 25 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 1p6pA1 ASP 26 H -0.02 0.08 -0.34 -0.55 8.40 7.58 1p6pA1 ASP 26 HA -0.01 0.09 0.40 -0.75 4.63 4.36 1p6pA1 ASP 26 HB2 -0.01 -0.00 0.03 -0.04 2.71 2.68 1p6pA1 ASP 26 HB3 -0.01 0.06 0.00 -0.04 2.70 2.71 1p6pA1 ILE 27 H -0.02 0.30 -0.14 -0.55 8.25 7.84 1p6pA1 ILE 27 HA -0.01 0.11 0.57 -0.75 4.18 4.09 1p6pA1 ILE 27 HB -0.03 0.11 0.11 -0.04 1.89 2.05 1p6pA1 ILE 27 HG12 -0.01 0.02 0.01 -0.04 1.49 1.48 1p6pA1 ILE 27 HG13 -0.01 -0.09 -0.01 -0.04 1.21 1.06 1p6pA1 ILE 27 HG23 -0.02 0.00 -0.17 -0.04 0.93 0.70 1p6pA1 ILE 27 HD13 -0.01 0.02 0.02 -0.04 0.88 0.86 1p6pA1 ILE 28 H -0.04 0.43 -0.19 -0.55 8.25 7.91 1p6pA1 ILE 28 HA -0.08 0.02 0.27 -0.75 4.18 3.64 1p6pA1 ILE 28 HB -0.04 0.07 0.06 -0.04 1.89 1.94 1p6pA1 ILE 28 HG12 -0.08 -0.02 -0.18 -0.04 1.49 1.17 1p6pA1 ILE 28 HG13 -0.05 0.16 -0.52 -0.04 1.21 0.75 1p6pA1 ILE 28 HG23 -0.08 -0.01 -0.16 -0.04 0.93 0.65 1p6pA1 ILE 28 HD13 -0.06 0.04 -0.29 -0.04 0.88 0.52 1p6pA1 LYS 29 H -0.02 0.59 -0.24 -0.55 8.42 8.19 1p6pA1 LYS 29 HA -0.01 -0.03 0.21 -0.75 4.32 3.74 1p6pA1 LYS 29 HB2 -0.01 0.12 0.06 -0.04 1.87 2.01 1p6pA1 LYS 29 HB3 -0.00 -0.03 -0.02 -0.04 1.79 1.70 1p6pA1 LYS 29 HG2 -0.01 -0.08 0.02 -0.04 1.46 1.35 1p6pA1 LYS 29 HG3 -0.01 0.22 0.02 -0.04 1.46 1.65 1p6pA1 LYS 29 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.65 1p6pA1 LYS 29 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 1p6pA1 LYS 29 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1p6pA1 LYS 29 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1p6pA1 VAL 30 H -0.01 0.21 -0.43 -0.55 8.24 7.46 1p6pA1 VAL 30 HA 0.01 0.06 0.49 -0.75 4.13 3.93 1p6pA1 VAL 30 HB 0.00 0.06 0.18 -0.04 2.12 2.32 1p6pA1 VAL 30 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 1p6pA1 VAL 30 HG23 0.00 0.02 0.06 -0.04 0.95 0.99 1p6pA1 ALA 31 H -0.02 0.70 0.07 -0.55 8.40 8.61 1p6pA1 ALA 31 HA 0.04 0.00 0.30 -0.75 4.34 3.92 1p6pA1 ALA 31 HB3 -0.04 -0.02 0.03 -0.04 1.41 1.33 1p6pA1 LYS 32 H -0.05 0.73 -0.19 -0.55 8.42 8.35 1p6pA1 LYS 32 HA -0.08 -0.01 0.19 -0.75 4.32 3.66 1p6pA1 LYS 32 HB2 0.01 -0.17 0.01 -0.04 1.87 1.68 1p6pA1 LYS 32 HB3 -0.10 -0.02 -0.01 -0.04 1.79 1.62 1p6pA1 LYS 32 HG2 -0.00 0.29 -0.07 -0.04 1.46 1.64 1p6pA1 LYS 32 HG3 0.03 0.02 -0.32 -0.04 1.46 1.15 1p6pA1 LYS 32 HD2 0.01 -0.13 -0.06 -0.04 1.69 1.47 1p6pA1 LYS 32 HD3 -0.02 -0.06 -0.12 -0.04 1.68 1.44 1p6pA1 LYS 32 HE2 0.01 -0.08 -0.03 -0.04 2.99 2.84 1p6pA1 LYS 32 HE3 0.00 0.09 0.00 -0.04 2.99 3.04 1p6pA1 ASP 33 H 0.05 0.44 -0.47 -0.55 8.40 7.87 1p6pA1 ASP 33 HA 0.08 0.15 0.92 -0.75 4.63 5.03 1p6pA1 ASP 33 HB2 0.04 0.10 0.06 -0.04 2.71 2.86 1p6pA1 ASP 33 HB3 0.04 -0.07 0.17 -0.04 2.70 2.80 1p6pA1 VAL 34 H 0.13 0.57 -0.14 -0.55 8.24 8.25 1p6pA1 VAL 34 HA 0.06 0.11 0.98 -0.75 4.13 4.53 1p6pA1 VAL 34 HB 0.11 0.02 0.10 -0.04 2.12 2.31 1p6pA1 VAL 34 HG13 0.06 -0.02 -0.15 -0.04 0.97 0.82 1p6pA1 VAL 34 HG23 0.06 0.02 -0.06 -0.04 0.95 0.92 1p6pA1 ASN 35 H 0.05 0.18 0.14 -0.55 8.53 8.35 1p6pA1 ASN 35 HA -0.02 0.14 0.78 -0.75 4.76 4.90 1p6pA1 ASN 35 HB2 0.04 -0.06 0.19 -0.04 2.88 3.01 1p6pA1 ASN 35 HB3 0.02 0.22 0.03 -0.04 2.79 3.01 1p6pA1 ASN 35 HD21 0.03 -0.03 -0.14 -0.04 7.03 6.85 1p6pA1 ASN 35 HD22 0.05 0.04 0.01 -0.04 7.74 7.80 1p6pA1 PRO 36 HA 0.05 0.21 0.64 -0.51 4.44 4.83 1p6pA1 PRO 36 HB2 0.06 -0.02 -0.07 -0.04 2.28 2.21 1p6pA1 PRO 36 HB3 0.06 0.02 -0.01 -0.04 2.02 2.05 1p6pA1 PRO 36 HG2 -0.01 -0.05 -0.05 -0.04 2.03 1.88 1p6pA1 PRO 36 HG3 -0.01 0.00 -0.01 -0.04 2.03 1.97 1p6pA1 PRO 36 HD2 -0.07 0.02 0.21 -0.04 3.68 3.80 1p6pA1 PRO 36 HD3 -0.01 0.35 0.18 -0.04 3.65 4.13 1p6pA1 VAL 37 H 0.07 0.47 0.39 -0.55 8.24 8.61 1p6pA1 VAL 37 HA 0.10 0.21 0.99 -0.75 4.13 4.68 1p6pA1 VAL 37 HB 0.07 -0.07 0.22 -0.04 2.12 2.30 1p6pA1 VAL 37 HG13 0.08 -0.01 -0.16 -0.04 0.97 0.85 1p6pA1 VAL 37 HG23 0.06 0.01 0.01 -0.04 0.95 0.99 1p6pA1 ILE 38 H 0.19 0.65 0.29 -0.55 8.25 8.84 1p6pA1 ILE 38 HA 0.13 0.22 1.14 -0.75 4.18 4.91 1p6pA1 ILE 38 HB 0.17 -0.01 0.07 -0.04 1.89 2.09 1p6pA1 ILE 38 HG12 0.08 -0.01 -0.16 -0.04 1.49 1.37 1p6pA1 ILE 38 HG13 0.08 0.02 -0.33 -0.04 1.21 0.94 1p6pA1 ILE 38 HG23 0.11 -0.01 -0.27 -0.04 0.93 0.72 1p6pA1 ILE 38 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 1p6pA1 GLU 39 H 0.13 0.76 0.38 -0.55 8.60 9.32 1p6pA1 GLU 39 HA 0.17 0.19 0.91 -0.75 4.29 4.81 1p6pA1 GLU 39 HB2 0.08 0.06 0.16 -0.04 2.09 2.35 1p6pA1 GLU 39 HB3 0.08 -0.07 0.08 -0.04 1.99 2.04 1p6pA1 GLU 39 HG2 0.07 -0.04 -0.00 -0.04 2.34 2.33 1p6pA1 GLU 39 HG3 0.05 -0.02 -0.03 -0.04 2.34 2.29 1p6pA1 ILE 40 H 0.22 0.71 0.36 -0.55 8.25 8.98 1p6pA1 ILE 40 HA 0.13 0.25 1.20 -0.75 4.18 5.01 1p6pA1 ILE 40 HB 0.39 0.22 0.11 -0.04 1.89 2.57 1p6pA1 ILE 40 HG12 0.17 -0.04 -0.31 -0.04 1.49 1.26 1p6pA1 ILE 40 HG13 0.29 0.04 -0.54 -0.04 1.21 0.96 1p6pA1 ILE 40 HG23 0.26 -0.07 -0.39 -0.04 0.93 0.69 1p6pA1 ILE 40 HD13 0.06 0.01 -0.18 -0.04 0.88 0.73 1p6pA1 GLU 41 H 0.04 0.72 0.25 -0.55 8.60 9.06 1p6pA1 GLU 41 HA -0.00 0.11 0.79 -0.75 4.29 4.43 1p6pA1 GLU 41 HB2 -0.03 -0.01 0.27 -0.04 2.09 2.28 1p6pA1 GLU 41 HB3 -0.03 -0.00 0.04 -0.04 1.99 1.96 1p6pA1 GLU 41 HG2 0.01 0.02 -0.05 -0.04 2.34 2.27 1p6pA1 GLU 41 HG3 0.02 -0.01 -0.15 -0.04 2.34 2.17 1p6pA1 GLN 42 H -0.05 0.24 0.00 -0.55 8.47 8.11 1p6pA1 GLN 42 HA -0.52 0.26 0.96 -0.75 4.36 4.31 1p6pA1 GLN 42 HB2 -0.23 -0.04 -0.14 -0.04 2.15 1.70 1p6pA1 GLN 42 HB3 -0.09 -0.01 0.12 -0.04 2.02 2.00 1p6pA1 GLN 42 HG2 -0.25 0.01 -0.32 -0.04 2.40 1.79 1p6pA1 GLN 42 HG3 -1.01 0.08 -0.08 -0.04 2.39 1.34 1p6pA1 GLN 42 HE21 0.33 -0.03 0.00 -0.04 6.97 7.23 1p6pA1 GLN 42 HE22 -0.04 0.31 0.04 -0.04 7.69 7.96 1p6pA1 ASN 43 H -0.25 0.42 0.11 -0.55 8.53 8.27 1p6pA1 ASN 43 HA -0.09 0.11 0.52 -0.75 4.76 4.55 1p6pA1 ASN 43 HB2 -0.08 0.02 0.02 -0.04 2.88 2.80 1p6pA1 ASN 43 HB3 -0.11 -0.11 0.12 -0.04 2.79 2.65 1p6pA1 ASN 43 HD21 -0.03 0.01 -0.03 -0.04 7.03 6.94 1p6pA1 ASN 43 HD22 -0.04 -0.01 -0.02 -0.04 7.74 7.63 1p6pA1 GLY 44 H -0.21 0.12 -0.11 -0.55 8.43 7.69 1p6pA1 GLY 44 HA2 -0.06 0.17 0.39 -0.51 4.01 4.00 1p6pA1 GLY 44 HA3 -0.04 0.02 0.41 -0.51 4.01 3.88 1p6pA1 ASN 45 H -0.01 0.20 0.14 -0.55 8.53 8.32 1p6pA1 ASN 45 HA 0.15 0.17 0.65 -0.75 4.76 4.98 1p6pA1 ASN 45 HB2 0.04 0.02 0.11 -0.04 2.88 3.00 1p6pA1 ASN 45 HB3 0.08 0.02 0.12 -0.04 2.79 2.97 1p6pA1 ASN 45 HD21 0.04 0.01 -0.00 -0.04 7.03 7.05 1p6pA1 ASN 45 HD22 0.04 0.05 0.01 -0.04 7.74 7.80 1p6pA1 GLU 46 H -0.08 -0.10 -0.13 -0.55 8.60 7.75 1p6pA1 GLU 46 HA 0.05 0.23 1.04 -0.75 4.29 4.86 1p6pA1 GLU 46 HB2 -0.09 -0.11 0.08 -0.04 2.09 1.93 1p6pA1 GLU 46 HB3 -0.05 0.13 0.07 -0.04 1.99 2.09 1p6pA1 GLU 46 HG2 0.01 0.06 -0.07 -0.04 2.34 2.30 1p6pA1 GLU 46 HG3 -0.02 -0.13 0.02 -0.04 2.34 2.17 1p6pA1 PHE 47 H -0.09 0.75 0.43 -0.55 8.34 8.87 1p6pA1 PHE 47 HA -0.23 0.32 1.07 -0.75 4.62 5.03 1p6pA1 PHE 47 HB2 -1.54 -0.02 -0.09 -0.04 3.15 1.45 1p6pA1 PHE 47 HB3 -0.71 -0.01 -0.21 -0.04 3.06 2.08 1p6pA1 PHE 47 HD2 -0.19 0.00 -0.37 -0.04 7.28 6.68 1p6pA1 PHE 47 HE2 -0.16 -0.01 -0.16 -0.04 7.38 7.01 1p6pA1 PHE 47 HZ -0.07 0.01 -0.10 -0.04 7.32 7.12 1p6pA1 VAL 48 H -0.06 0.36 0.15 -0.55 8.24 8.13 1p6pA1 VAL 48 HA -0.08 0.26 0.94 -0.75 4.13 4.50 1p6pA1 VAL 48 HB -0.04 -0.05 0.19 -0.04 2.12 2.19 1p6pA1 VAL 48 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.79 1p6pA1 VAL 48 HG23 -0.05 -0.02 -0.13 -0.04 0.95 0.71 1p6pA1 VAL 49 H 0.05 0.51 0.26 -0.55 8.24 8.51 1p6pA1 VAL 49 HA 0.09 0.39 1.19 -0.75 4.13 5.05 1p6pA1 VAL 49 HB 0.20 -0.06 0.06 -0.04 2.12 2.28 1p6pA1 VAL 49 HG13 0.11 0.01 -0.24 -0.04 0.97 0.81 1p6pA1 VAL 49 HG23 0.16 -0.02 -0.22 -0.04 0.95 0.83 1p6pA1 THR 50 H 0.09 0.72 0.38 -0.55 8.28 8.92 1p6pA1 THR 50 HA 0.04 0.29 1.20 -0.75 4.39 5.16 1p6pA1 THR 50 HB 0.01 -0.01 0.00 -0.04 4.32 4.28 1p6pA1 THR 50 HG23 0.03 -0.01 -0.23 -0.04 1.22 0.98 1p6pA1 SER 51 H 0.10 0.55 0.39 -0.55 8.46 8.96 1p6pA1 SER 51 HA 0.10 0.25 1.12 -0.75 4.49 5.20 1p6pA1 SER 51 HB2 0.13 -0.05 0.05 -0.04 3.95 4.03 1p6pA1 SER 51 HB3 0.13 -0.04 0.10 -0.04 3.93 4.07 1p6pA1 LYS 52 H 0.08 0.73 0.47 -0.55 8.42 9.14 1p6pA1 LYS 52 HA 0.07 0.34 1.23 -0.75 4.32 5.20 1p6pA1 LYS 52 HB2 0.06 -0.05 0.15 -0.04 1.87 1.98 1p6pA1 LYS 52 HB3 0.05 0.03 0.10 -0.04 1.79 1.92 1p6pA1 LYS 52 HG2 0.05 0.02 -0.15 -0.04 1.46 1.34 1p6pA1 LYS 52 HG3 0.06 0.03 -0.13 -0.04 1.46 1.38 1p6pA1 LYS 52 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.64 1p6pA1 LYS 52 HD3 0.04 0.01 -0.03 -0.04 1.68 1.65 1p6pA1 LYS 52 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 1p6pA1 LYS 52 HE3 0.04 -0.01 -0.08 -0.04 2.99 2.90 1p6pA1 THR 53 H 0.05 0.69 0.40 -0.55 8.28 8.87 1p6pA1 THR 53 HA 0.05 0.14 0.66 -0.75 4.39 4.49 1p6pA1 THR 53 HB 0.05 -0.02 -0.09 -0.04 4.32 4.22 1p6pA1 THR 53 HG23 0.05 0.02 0.03 -0.04 1.22 1.28 1p6pA1 PRO 54 HA 0.03 0.01 0.50 -0.51 4.44 4.47 1p6pA1 PRO 54 HB2 0.03 0.03 0.12 -0.04 2.28 2.42 1p6pA1 PRO 54 HB3 0.03 0.02 0.09 -0.04 2.02 2.11 1p6pA1 PRO 54 HG2 0.03 0.06 0.09 -0.04 2.03 2.18 1p6pA1 PRO 54 HG3 0.03 0.05 0.07 -0.04 2.03 2.13 1p6pA1 PRO 54 HD2 0.04 0.15 0.18 -0.04 3.68 4.02 1p6pA1 PRO 54 HD3 0.04 0.14 -0.05 -0.04 3.65 3.74 1p6pA1 LYS 55 H 0.03 0.09 0.23 -0.55 8.42 8.22 1p6pA1 LYS 55 HA 0.03 -0.03 0.37 -0.75 4.32 3.93 1p6pA1 LYS 55 HB2 0.02 0.19 0.02 -0.04 1.87 2.06 1p6pA1 LYS 55 HB3 0.02 -0.04 0.16 -0.04 1.79 1.89 1p6pA1 LYS 55 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.39 1p6pA1 LYS 55 HG3 0.02 -0.14 -0.49 -0.04 1.46 0.81 1p6pA1 LYS 55 HD2 0.02 0.05 -0.09 -0.04 1.69 1.63 1p6pA1 LYS 55 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1p6pA1 LYS 55 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.91 1p6pA1 LYS 55 HE3 0.02 0.00 -0.06 -0.04 2.99 2.91 1p6pA1 GLN 56 H 0.04 0.46 -0.47 -0.55 8.47 7.95 1p6pA1 GLN 56 HA 0.04 0.12 0.82 -0.75 4.36 4.58 1p6pA1 GLN 56 HB2 0.05 -0.03 -0.20 -0.04 2.15 1.92 1p6pA1 GLN 56 HB3 0.06 -0.01 -0.17 -0.04 2.02 1.85 1p6pA1 GLN 56 HG2 0.03 0.23 -0.48 -0.04 2.40 2.14 1p6pA1 GLN 56 HG3 0.03 -0.03 -0.16 -0.04 2.39 2.20 1p6pA1 GLN 56 HE21 0.03 -0.06 0.04 -0.04 6.97 6.95 1p6pA1 GLN 56 HE22 0.03 0.08 0.06 -0.04 7.69 7.82 1p6pA1 THR 57 H 0.06 0.30 0.23 -0.55 8.28 8.32 1p6pA1 THR 57 HA 0.08 0.49 1.14 -0.75 4.39 5.34 1p6pA1 THR 57 HB 0.05 0.03 0.04 -0.04 4.32 4.40 1p6pA1 THR 57 HG23 0.04 -0.01 -0.23 -0.04 1.22 0.99 1p6pA1 HIS 58 H 0.12 0.49 0.37 -0.55 8.41 8.85 1p6pA1 HIS 58 HA 0.04 0.14 0.82 -0.75 4.63 4.87 1p6pA1 HIS 58 HB2 0.04 0.07 -0.06 -0.04 3.26 3.27 1p6pA1 HIS 58 HB3 0.06 -0.04 0.07 -0.04 3.20 3.24 1p6pA1 HIS 58 HD2 0.06 -0.07 -0.18 -0.04 6.97 6.74 1p6pA1 HIS 58 HE1 0.02 0.02 0.05 -0.04 7.75 7.80 1p6pA1 SER 59 H -0.55 0.24 0.22 -0.55 8.46 7.83 1p6pA1 SER 59 HA -0.14 0.33 1.26 -0.75 4.49 5.19 1p6pA1 SER 59 HB2 -0.09 -0.03 -0.03 -0.04 3.95 3.75 1p6pA1 SER 59 HB3 -0.05 0.04 -0.01 -0.04 3.93 3.87 1p6pA1 ASN 60 H -0.01 0.60 0.39 -0.55 8.53 8.96 1p6pA1 ASN 60 HA 0.01 0.14 0.77 -0.75 4.76 4.92 1p6pA1 ASN 60 HB2 0.13 -0.01 -0.03 -0.04 2.88 2.94 1p6pA1 ASN 60 HB3 0.18 0.05 0.01 -0.04 2.79 3.00 1p6pA1 ASN 60 HD21 0.08 -0.13 0.07 -0.04 7.03 7.01 1p6pA1 ASN 60 HD22 0.05 0.12 0.18 -0.04 7.74 8.05 1p6pA1 SER 61 H 0.13 0.30 0.27 -0.55 8.46 8.62 1p6pA1 SER 61 HA -0.07 0.30 1.03 -0.75 4.49 4.99 1p6pA1 SER 61 HB2 0.03 -0.04 0.09 -0.04 3.95 3.99 1p6pA1 SER 61 HB3 0.00 0.03 0.10 -0.04 3.93 4.01 1p6pA1 PHE 62 H -0.27 0.64 0.39 -0.55 8.34 8.54 1p6pA1 PHE 62 HA 0.01 0.10 0.38 -0.75 4.62 4.35 1p6pA1 PHE 62 HB2 -0.05 0.01 0.03 -0.04 3.15 3.10 1p6pA1 PHE 62 HB3 -0.03 0.15 0.12 -0.04 3.06 3.26 1p6pA1 PHE 62 HD2 -0.13 0.03 -0.58 -0.04 7.28 6.55 1p6pA1 PHE 62 HE2 -0.50 0.00 -0.26 -0.04 7.38 6.58 1p6pA1 PHE 62 HZ -0.33 0.03 -0.22 -0.04 7.32 6.75 1p6pA1 THR 63 H 0.18 0.36 0.12 -0.55 8.28 8.39 1p6pA1 THR 63 HA 0.11 0.15 0.97 -0.75 4.39 4.86 1p6pA1 THR 63 HB 0.06 0.02 0.05 -0.04 4.32 4.41 1p6pA1 THR 63 HG23 0.05 0.06 -0.16 -0.04 1.22 1.12 1p6pA1 VAL 64 H 0.18 0.97 0.31 -0.55 8.24 9.15 1p6pA1 VAL 64 HA 0.07 -0.08 0.30 -0.75 4.13 3.67 1p6pA1 VAL 64 HB 0.12 -0.04 0.21 -0.04 2.12 2.38 1p6pA1 VAL 64 HG13 0.06 -0.01 -0.00 -0.04 0.97 0.97 1p6pA1 VAL 64 HG23 0.16 0.02 -0.00 -0.04 0.95 1.09 1p6pA1 GLY 65 H 0.03 0.41 0.21 -0.55 8.43 8.53 1p6pA1 GLY 65 HA2 0.02 0.04 0.44 -0.51 4.01 4.00 1p6pA1 GLY 65 HA3 0.03 0.00 0.41 -0.51 4.01 3.94 1p6pA1 LYS 66 H 0.04 0.16 0.08 -0.55 8.42 8.15 1p6pA1 LYS 66 HA 0.02 0.03 0.72 -0.75 4.32 4.34 1p6pA1 LYS 66 HB2 0.04 0.10 -0.26 -0.04 1.87 1.70 1p6pA1 LYS 66 HB3 0.05 -0.00 0.04 -0.04 1.79 1.84 1p6pA1 LYS 66 HG2 0.03 0.20 -0.02 -0.04 1.46 1.63 1p6pA1 LYS 66 HG3 0.02 -0.04 0.11 -0.04 1.46 1.52 1p6pA1 LYS 66 HD2 0.02 -0.04 0.01 -0.04 1.69 1.65 1p6pA1 LYS 66 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.61 1p6pA1 LYS 66 HE2 0.03 0.12 0.02 -0.04 2.99 3.12 1p6pA1 LYS 66 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.91 1p6pA1 GLU 67 H 0.02 0.08 0.17 -0.55 8.60 8.32 1p6pA1 GLU 67 HA 0.01 0.25 0.59 -0.75 4.29 4.39 1p6pA1 GLU 67 HB2 0.01 -0.02 0.15 -0.04 2.09 2.19 1p6pA1 GLU 67 HB3 0.01 -0.02 0.03 -0.04 1.99 1.96 1p6pA1 GLU 67 HG2 0.01 -0.00 0.03 -0.04 2.34 2.33 1p6pA1 GLU 67 HG3 0.01 0.02 -0.03 -0.04 2.34 2.29 1p6pA1 SER 68 H 0.01 0.30 0.48 -0.55 8.46 8.71 1p6pA1 SER 68 HA 0.02 0.11 0.69 -0.75 4.49 4.56 1p6pA1 SER 68 HB2 0.03 -0.01 0.05 -0.04 3.95 3.98 1p6pA1 SER 68 HB3 0.05 0.05 0.05 -0.04 3.93 4.04 1p6pA1 GLU 69 H 0.02 0.19 0.16 -0.55 8.60 8.42 1p6pA1 GLU 69 HA -0.02 0.35 0.70 -0.75 4.29 4.57 1p6pA1 GLU 69 HB2 0.00 -0.02 0.01 -0.04 2.09 2.03 1p6pA1 GLU 69 HB3 0.01 0.00 0.20 -0.04 1.99 2.16 1p6pA1 GLU 69 HG2 -0.01 0.07 -0.21 -0.04 2.34 2.15 1p6pA1 GLU 69 HG3 -0.01 -0.03 -0.12 -0.04 2.34 2.14 1p6pA1 ILE 70 H -0.06 0.42 0.35 -0.55 8.25 8.42 1p6pA1 ILE 70 HA -0.02 0.22 0.96 -0.75 4.18 4.59 1p6pA1 ILE 70 HB -0.14 0.06 0.05 -0.04 1.89 1.82 1p6pA1 ILE 70 HG12 -0.09 0.03 -0.18 -0.04 1.49 1.21 1p6pA1 ILE 70 HG13 -0.13 -0.02 -0.08 -0.04 1.21 0.94 1p6pA1 ILE 70 HG23 -0.24 -0.01 -0.10 -0.04 0.93 0.54 1p6pA1 ILE 70 HD13 -0.04 0.05 -0.03 -0.04 0.88 0.81 1p6pA1 THR 71 H 0.01 0.08 0.13 -0.55 8.28 7.95 1p6pA1 THR 71 HA -0.05 0.66 0.65 -0.75 4.39 4.90 1p6pA1 THR 71 HB 0.09 -0.08 0.20 -0.04 4.32 4.49 1p6pA1 THR 71 HG23 0.02 0.09 -0.14 -0.04 1.22 1.15 1p6pA1 SER 72 H -0.14 0.07 -0.05 -0.55 8.46 7.80 1p6pA1 SER 72 HA 0.09 0.07 0.46 -0.75 4.49 4.35 1p6pA1 SER 72 HB2 0.10 -0.01 -0.01 -0.04 3.95 3.99 1p6pA1 SER 72 HB3 -0.17 -0.00 0.00 -0.04 3.93 3.72 1p6pA1 MET 73 H 0.02 0.17 0.16 -0.55 8.47 8.27 1p6pA1 MET 73 HA 0.06 0.04 0.29 -0.75 4.52 4.16 1p6pA1 MET 73 HB2 0.40 0.08 -0.21 -0.04 2.15 2.38 1p6pA1 MET 73 HB3 0.46 0.05 0.14 -0.04 2.03 2.63 1p6pA1 MET 73 HG2 0.17 -0.10 -0.07 -0.04 2.63 2.59 1p6pA1 MET 73 HG3 0.21 0.01 -0.10 -0.04 2.56 2.63 1p6pA1 MET 73 HE3 0.06 -0.00 0.00 -0.04 2.10 2.12 1p6pA1 ASP 74 H -0.06 -0.11 -0.63 -0.55 8.40 7.05 1p6pA1 ASP 74 HA -0.07 0.24 0.56 -0.75 4.63 4.61 1p6pA1 ASP 74 HB2 -0.08 -0.01 0.06 -0.04 2.71 2.64 1p6pA1 ASP 74 HB3 -0.07 0.15 -0.18 -0.04 2.70 2.56 1p6pA1 GLY 75 H -0.08 0.11 -0.06 -0.55 8.43 7.85 1p6pA1 GLY 75 HA2 -0.05 0.03 0.39 -0.51 4.01 3.87 1p6pA1 GLY 75 HA3 -0.05 0.11 0.50 -0.51 4.01 4.06 1p6pA1 LYS 76 H -0.07 -0.07 -1.24 -0.55 8.42 6.49 1p6pA1 LYS 76 HA -0.05 0.07 0.33 -0.75 4.32 3.92 1p6pA1 LYS 76 HB2 -0.07 0.10 -0.02 -0.04 1.87 1.84 1p6pA1 LYS 76 HB3 -0.12 -0.08 -0.17 -0.04 1.79 1.38 1p6pA1 LYS 76 HG2 -0.08 -0.05 -0.14 -0.04 1.46 1.14 1p6pA1 LYS 76 HG3 -0.06 -0.22 0.01 -0.04 1.46 1.14 1p6pA1 LYS 76 HD2 -0.04 0.03 0.04 -0.04 1.69 1.68 1p6pA1 LYS 76 HD3 -0.04 0.04 -0.02 -0.04 1.68 1.61 1p6pA1 LYS 76 HE2 -0.04 -0.06 -0.05 -0.04 2.99 2.80 1p6pA1 LYS 76 HE3 -0.03 0.06 0.02 -0.04 2.99 2.99 1p6pA1 LYS 77 H -0.05 0.20 0.13 -0.55 8.42 8.14 1p6pA1 LYS 77 HA -0.05 0.82 0.87 -0.75 4.32 5.21 1p6pA1 LYS 77 HB2 -0.02 -0.08 0.06 -0.04 1.87 1.79 1p6pA1 LYS 77 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.69 1p6pA1 LYS 77 HG2 -0.01 -0.06 -0.07 -0.04 1.46 1.28 1p6pA1 LYS 77 HG3 -0.01 0.25 -0.35 -0.04 1.46 1.31 1p6pA1 LYS 77 HD2 -0.03 -0.29 -0.15 -0.04 1.69 1.18 1p6pA1 LYS 77 HD3 -0.02 -0.07 0.02 -0.04 1.68 1.57 1p6pA1 LYS 77 HE2 -0.02 -0.06 -0.00 -0.04 2.99 2.86 1p6pA1 LYS 77 HE3 -0.01 -0.08 -0.01 -0.04 2.99 2.85 1p6pA1 ILE 78 H -0.06 0.21 0.30 -0.55 8.25 8.15 1p6pA1 ILE 78 HA -0.03 0.15 0.68 -0.75 4.18 4.23 1p6pA1 ILE 78 HB -0.02 -0.00 0.09 -0.04 1.89 1.92 1p6pA1 ILE 78 HG12 -0.06 0.02 -0.33 -0.04 1.49 1.08 1p6pA1 ILE 78 HG13 -0.06 -0.02 -0.15 -0.04 1.21 0.94 1p6pA1 ILE 78 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.75 1p6pA1 ILE 78 HD13 -0.16 0.00 -0.22 -0.04 0.88 0.46 1p6pA1 LYS 79 H -0.01 0.13 0.18 -0.55 8.42 8.16 1p6pA1 LYS 79 HA -0.01 0.25 0.58 -0.75 4.32 4.39 1p6pA1 LYS 79 HB2 -0.00 -0.03 0.21 -0.04 1.87 2.01 1p6pA1 LYS 79 HB3 0.00 0.01 0.04 -0.04 1.79 1.80 1p6pA1 LYS 79 HG2 0.00 0.01 -0.09 -0.04 1.46 1.34 1p6pA1 LYS 79 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.42 1p6pA1 LYS 79 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 1p6pA1 LYS 79 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1p6pA1 LYS 79 HE2 -0.00 0.00 0.04 -0.04 2.99 2.99 1p6pA1 LYS 79 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 1p6pA1 VAL 80 H -0.01 0.86 0.62 -0.55 8.24 9.16 1p6pA1 VAL 80 HA 0.02 0.29 1.02 -0.75 4.13 4.70 1p6pA1 VAL 80 HB -0.04 0.03 0.12 -0.04 2.12 2.19 1p6pA1 VAL 80 HG13 -0.03 -0.08 -0.17 -0.04 0.97 0.65 1p6pA1 VAL 80 HG23 0.04 -0.01 -0.18 -0.04 0.95 0.76 1p6pA1 THR 81 H 0.00 0.60 0.37 -0.55 8.28 8.71 1p6pA1 THR 81 HA -0.00 0.11 0.95 -0.75 4.39 4.70 1p6pA1 THR 81 HB 0.00 -0.01 0.05 -0.04 4.32 4.32 1p6pA1 THR 81 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.17 1p6pA1 VAL 82 H -0.01 0.17 0.17 -0.55 8.24 8.02 1p6pA1 VAL 82 HA -0.09 0.32 1.01 -0.75 4.13 4.62 1p6pA1 VAL 82 HB 0.03 -0.00 0.04 -0.04 2.12 2.15 1p6pA1 VAL 82 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.67 1p6pA1 VAL 82 HG23 -0.05 0.02 -0.13 -0.04 0.95 0.75 1p6pA1 GLN 83 H -0.08 0.25 0.19 -0.55 8.47 8.29 1p6pA1 GLN 83 HA 0.01 -0.05 0.77 -0.75 4.36 4.33 1p6pA1 GLN 83 HB2 -0.00 0.06 -0.00 -0.04 2.15 2.16 1p6pA1 GLN 83 HB3 -0.00 0.09 -0.16 -0.04 2.02 1.91 1p6pA1 GLN 83 HG2 -0.04 0.31 0.14 -0.04 2.40 2.76 1p6pA1 GLN 83 HG3 -0.02 -0.03 -0.02 -0.04 2.39 2.27 1p6pA1 GLN 83 HE21 -0.01 -0.02 -0.10 -0.04 6.97 6.80 1p6pA1 GLN 83 HE22 -0.00 0.00 -0.09 -0.04 7.69 7.55 1p6pA1 LEU 84 H 0.03 0.13 0.22 -0.55 8.37 8.21 1p6pA1 LEU 84 HA 0.03 0.37 1.17 -0.75 4.35 5.17 1p6pA1 LEU 84 HB2 0.10 -0.01 0.13 -0.04 1.64 1.82 1p6pA1 LEU 84 HB3 0.12 -0.13 0.02 -0.04 1.64 1.61 1p6pA1 LEU 84 HG 0.02 -0.10 -0.14 -0.04 1.64 1.38 1p6pA1 LEU 84 HD13 0.34 0.03 -0.02 -0.04 0.93 1.23 1p6pA1 LEU 84 HD23 0.08 0.09 -0.26 -0.04 0.89 0.76 1p6pA1 GLU 85 H 0.08 0.36 0.09 -0.55 8.60 8.58 1p6pA1 GLU 85 HA 0.04 0.17 0.78 -0.75 4.29 4.52 1p6pA1 GLU 85 HB2 0.04 -0.06 0.16 -0.04 2.09 2.19 1p6pA1 GLU 85 HB3 0.03 -0.00 0.16 -0.04 1.99 2.13 1p6pA1 GLU 85 HG2 0.02 0.14 -0.22 -0.04 2.34 2.24 1p6pA1 GLU 85 HG3 0.01 -0.02 -0.07 -0.04 2.34 2.22 1p6pA1 GLY 86 H 0.09 0.14 -0.19 -0.55 8.43 7.93 1p6pA1 GLY 86 HA2 0.09 0.07 0.34 -0.51 4.01 4.00 1p6pA1 GLY 86 HA3 0.06 0.14 0.55 -0.51 4.01 4.25 1p6pA1 GLY 87 H 0.05 0.36 0.20 -0.55 8.43 8.50 1p6pA1 GLY 87 HA2 -0.01 0.18 0.75 -0.51 4.01 4.41 1p6pA1 GLY 87 HA3 0.01 0.08 0.44 -0.51 4.01 4.03 1p6pA1 LYS 88 H 0.15 -0.08 -0.81 -0.55 8.42 7.12 1p6pA1 LYS 88 HA 0.16 0.40 0.95 -0.75 4.32 5.07 1p6pA1 LYS 88 HB2 0.05 -0.00 -0.23 -0.04 1.87 1.65 1p6pA1 LYS 88 HB3 0.04 -0.07 0.06 -0.04 1.79 1.78 1p6pA1 LYS 88 HG2 0.01 -0.00 -0.18 -0.04 1.46 1.25 1p6pA1 LYS 88 HG3 0.04 0.06 -0.07 -0.04 1.46 1.45 1p6pA1 LYS 88 HD2 0.02 0.00 -0.08 -0.04 1.69 1.59 1p6pA1 LYS 88 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.57 1p6pA1 LYS 88 HE2 -0.00 -0.01 -0.09 -0.04 2.99 2.85 1p6pA1 LYS 88 HE3 0.00 0.01 -0.09 -0.04 2.99 2.87 1p6pA1 LEU 89 H 0.08 0.65 0.25 -0.55 8.37 8.80 1p6pA1 LEU 89 HA -0.10 0.12 0.78 -0.75 4.35 4.40 1p6pA1 LEU 89 HB2 -0.65 0.02 0.01 -0.04 1.64 0.98 1p6pA1 LEU 89 HB3 -0.42 -0.00 0.12 -0.04 1.64 1.30 1p6pA1 LEU 89 HG -0.39 -0.01 -0.24 -0.04 1.64 0.96 1p6pA1 LEU 89 HD13 -0.47 -0.00 -0.15 -0.04 0.93 0.27 1p6pA1 LEU 89 HD23 -0.74 0.00 -0.16 -0.04 0.89 -0.06 1p6pA1 ILE 90 H -0.11 0.45 0.31 -0.55 8.25 8.35 1p6pA1 ILE 90 HA -0.11 0.32 1.32 -0.75 4.18 4.96 1p6pA1 ILE 90 HB -0.05 -0.01 0.19 -0.04 1.89 1.97 1p6pA1 ILE 90 HG12 -0.03 -0.02 -0.13 -0.04 1.49 1.27 1p6pA1 ILE 90 HG13 -0.04 0.03 -0.34 -0.04 1.21 0.82 1p6pA1 ILE 90 HG23 -0.06 -0.01 -0.21 -0.04 0.93 0.62 1p6pA1 ILE 90 HD13 -0.02 -0.09 -0.25 -0.04 0.88 0.49 1p6pA1 CYS 91 H -0.16 0.65 0.36 -0.55 8.50 8.80 1p6pA1 CYS 91 HA -0.12 0.28 0.92 -0.75 4.58 4.91 1p6pA1 CYS 91 HB2 -0.10 -0.04 0.02 -0.04 2.97 2.81 1p6pA1 CYS 91 HB3 -0.11 -0.04 -0.00 -0.04 2.97 2.77 1p6pA1 LYS 92 H -0.01 0.20 0.27 -0.55 8.42 8.34 1p6pA1 LYS 92 HA -0.01 0.12 0.61 -0.75 4.32 4.29 1p6pA1 LYS 92 HB2 -0.06 0.07 0.17 -0.04 1.87 2.00 1p6pA1 LYS 92 HB3 -0.04 0.00 -0.42 -0.04 1.79 1.30 1p6pA1 LYS 92 HG2 0.00 -0.09 -0.31 -0.04 1.46 1.02 1p6pA1 LYS 92 HG3 -0.01 0.12 0.10 -0.04 1.46 1.63 1p6pA1 LYS 92 HD2 -0.03 0.00 -0.06 -0.04 1.69 1.56 1p6pA1 LYS 92 HD3 -0.02 -0.01 -0.11 -0.04 1.68 1.50 1p6pA1 LYS 92 HE2 -0.00 -0.06 -0.10 -0.04 2.99 2.79 1p6pA1 LYS 92 HE3 -0.01 0.04 -0.08 -0.04 2.99 2.90 1p6pA1 SER 93 H 0.06 0.77 0.42 -0.55 8.46 9.17 1p6pA1 SER 93 HA 0.04 0.15 0.64 -0.75 4.49 4.56 1p6pA1 SER 93 HB2 0.05 0.10 0.24 -0.04 3.95 4.30 1p6pA1 SER 93 HB3 0.13 0.02 -0.21 -0.04 3.93 3.84 1p6pA1 ASP 94 H 0.03 0.17 0.20 -0.55 8.40 8.26 1p6pA1 ASP 94 HA 0.02 0.12 0.37 -0.75 4.63 4.38 1p6pA1 ASP 94 HB2 0.02 -0.00 0.08 -0.04 2.71 2.76 1p6pA1 ASP 94 HB3 0.01 0.05 0.15 -0.04 2.70 2.87 1p6pA1 LYS 95 H 0.08 -0.29 -0.25 -0.55 8.42 7.41 1p6pA1 LYS 95 HA 0.03 0.19 0.56 -0.75 4.32 4.35 1p6pA1 LYS 95 HB2 0.04 -0.09 0.15 -0.04 1.87 1.93 1p6pA1 LYS 95 HB3 0.02 0.15 0.01 -0.04 1.79 1.93 1p6pA1 LYS 95 HG2 0.02 0.04 -0.08 -0.04 1.46 1.40 1p6pA1 LYS 95 HG3 0.03 -0.11 -0.22 -0.04 1.46 1.12 1p6pA1 LYS 95 HD2 0.12 -0.07 -0.16 -0.04 1.69 1.53 1p6pA1 LYS 95 HD3 0.08 0.00 -0.27 -0.04 1.68 1.45 1p6pA1 LYS 95 HE2 0.00 0.02 -0.11 -0.04 2.99 2.86 1p6pA1 LYS 95 HE3 0.00 0.05 -0.08 -0.04 2.99 2.92 1p6pA1 PHE 96 H 0.17 -0.26 0.01 -0.55 8.34 7.71 1p6pA1 PHE 96 HA 0.01 0.48 1.04 -0.75 4.62 5.39 1p6pA1 PHE 96 HB2 -0.00 0.04 -0.03 -0.04 3.15 3.11 1p6pA1 PHE 96 HB3 -0.01 -0.14 -0.01 -0.04 3.06 2.86 1p6pA1 PHE 96 HD2 0.01 -0.01 -0.20 -0.04 7.28 7.04 1p6pA1 PHE 96 HE2 0.03 -0.01 -0.20 -0.04 7.38 7.16 1p6pA1 PHE 96 HZ 0.11 -0.06 -0.17 -0.04 7.32 7.16 1p6pA1 SER 97 H -0.89 0.55 0.34 -0.55 8.46 7.92 1p6pA1 SER 97 HA -0.33 0.14 0.68 -0.75 4.49 4.22 1p6pA1 SER 97 HB2 -0.15 0.05 0.11 -0.04 3.95 3.93 1p6pA1 SER 97 HB3 -0.15 0.01 -0.32 -0.04 3.93 3.43 1p6pA1 HIS 98 H -0.20 0.63 0.20 -0.55 8.41 8.50 1p6pA1 HIS 98 HA -0.28 0.23 0.89 -0.75 4.63 4.73 1p6pA1 HIS 98 HB2 -0.36 -0.02 -0.24 -0.04 3.26 2.60 1p6pA1 HIS 98 HB3 -0.21 -0.11 0.10 -0.04 3.20 2.93 1p6pA1 HIS 98 HD2 -0.16 0.12 -0.49 -0.04 6.97 6.40 1p6pA1 HIS 98 HE1 -0.03 -0.01 -0.14 -0.04 7.75 7.53 1p6pA1 ILE 99 H -0.06 0.44 0.27 -0.55 8.25 8.34 1p6pA1 ILE 99 HA -0.04 0.32 1.08 -0.75 4.18 4.78 1p6pA1 ILE 99 HB -0.05 -0.06 0.10 -0.04 1.89 1.84 1p6pA1 ILE 99 HG12 -0.08 0.05 -0.00 -0.04 1.49 1.42 1p6pA1 ILE 99 HG13 -0.05 0.00 -0.05 -0.04 1.21 1.08 1p6pA1 ILE 99 HG23 -0.02 0.00 -0.18 -0.04 0.93 0.70 1p6pA1 ILE 99 HD13 -0.07 -0.07 -0.38 -0.04 0.88 0.32 1p6pA1 GLN 100 H -0.04 0.62 0.28 -0.55 8.47 8.79 1p6pA1 GLN 100 HA 0.01 0.27 1.10 -0.75 4.36 4.99 1p6pA1 GLN 100 HB2 -0.19 -0.04 -0.18 -0.04 2.15 1.69 1p6pA1 GLN 100 HB3 -0.20 -0.13 0.14 -0.04 2.02 1.79 1p6pA1 GLN 100 HG2 -0.00 0.03 -0.17 -0.04 2.40 2.21 1p6pA1 GLN 100 HG3 -0.05 0.07 -0.08 -0.04 2.39 2.29 1p6pA1 GLN 100 HE21 -0.13 -0.04 -0.18 -0.04 6.97 6.58 1p6pA1 GLN 100 HE22 -0.11 0.06 -0.17 -0.04 7.69 7.43 1p6pA1 GLU 101 H 0.00 0.81 0.40 -0.55 8.60 9.27 1p6pA1 GLU 101 HA 0.09 0.34 1.16 -0.75 4.29 5.14 1p6pA1 GLU 101 HB2 -0.00 -0.01 0.12 -0.04 2.09 2.15 1p6pA1 GLU 101 HB3 0.00 -0.01 -0.13 -0.04 1.99 1.81 1p6pA1 GLU 101 HG2 0.02 0.11 0.06 -0.04 2.34 2.49 1p6pA1 GLU 101 HG3 0.02 -0.06 -0.08 -0.04 2.34 2.18 1p6pA1 VAL 102 H -0.03 0.46 0.28 -0.55 8.24 8.40 1p6pA1 VAL 102 HA -0.07 0.36 1.04 -0.75 4.13 4.70 1p6pA1 VAL 102 HB -0.48 -0.07 -0.00 -0.04 2.12 1.53 1p6pA1 VAL 102 HG13 0.07 0.03 -0.24 -0.04 0.97 0.78 1p6pA1 VAL 102 HG23 -0.39 -0.02 -0.37 -0.04 0.95 0.12 1p6pA1 ASN 103 H 0.05 0.74 0.15 -0.55 8.53 8.93 1p6pA1 ASN 103 HA 0.01 0.11 0.82 -0.75 4.76 4.95 1p6pA1 ASN 103 HB2 0.04 -0.01 0.18 -0.04 2.88 3.05 1p6pA1 ASN 103 HB3 0.02 -0.02 0.08 -0.04 2.79 2.83 1p6pA1 ASN 103 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.95 1p6pA1 ASN 103 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.68 1p6pA1 GLY 104 H 0.03 0.17 0.06 -0.55 8.43 8.14 1p6pA1 GLY 104 HA2 0.03 0.05 0.35 -0.51 4.01 3.94 1p6pA1 GLY 104 HA3 0.04 -0.00 0.52 -0.51 4.01 4.06 1p6pA1 ASP 105 H 0.05 0.12 0.27 -0.55 8.40 8.29 1p6pA1 ASP 105 HA 0.02 0.21 0.78 -0.75 4.63 4.88 1p6pA1 ASP 105 HB2 0.01 -0.03 0.18 -0.04 2.71 2.83 1p6pA1 ASP 105 HB3 -0.03 0.02 0.27 -0.04 2.70 2.92 1p6pA1 GLU 106 H 0.20 0.40 -0.23 -0.55 8.60 8.42 1p6pA1 GLU 106 HA 0.36 0.31 1.19 -0.75 4.29 5.39 1p6pA1 GLU 106 HB2 0.12 0.04 0.16 -0.04 2.09 2.36 1p6pA1 GLU 106 HB3 0.14 0.02 -0.04 -0.04 1.99 2.07 1p6pA1 GLU 106 HG2 0.11 -0.10 -0.09 -0.04 2.34 2.21 1p6pA1 GLU 106 HG3 0.09 -0.03 0.02 -0.04 2.34 2.37 1p6pA1 MET 107 H 0.21 0.62 0.36 -0.55 8.47 9.11 1p6pA1 MET 107 HA -0.13 0.36 1.31 -0.75 4.52 5.31 1p6pA1 MET 107 HB2 -1.34 0.00 -0.20 -0.04 2.15 0.58 1p6pA1 MET 107 HB3 -0.55 -0.09 -0.06 -0.04 2.03 1.29 1p6pA1 MET 107 HG2 -0.25 -0.08 -0.35 -0.04 2.63 1.90 1p6pA1 MET 107 HG3 -0.22 0.32 0.00 -0.04 2.56 2.62 1p6pA1 MET 107 HE3 -0.76 -0.02 -0.21 -0.04 2.10 1.07 1p6pA1 VAL 108 H -0.07 0.82 0.44 -0.55 8.24 8.87 1p6pA1 VAL 108 HA -0.08 0.25 1.09 -0.75 4.13 4.63 1p6pA1 VAL 108 HB -0.03 -0.07 0.06 -0.04 2.12 2.03 1p6pA1 VAL 108 HG13 -0.06 -0.01 -0.12 -0.04 0.97 0.74 1p6pA1 VAL 108 HG23 -0.01 -0.00 -0.16 -0.04 0.95 0.74 1p6pA1 GLU 109 H -0.11 0.54 0.37 -0.55 8.60 8.85 1p6pA1 GLU 109 HA -0.05 0.36 1.14 -0.75 4.29 4.98 1p6pA1 GLU 109 HB2 -0.14 -0.06 0.14 -0.04 2.09 1.98 1p6pA1 GLU 109 HB3 -0.14 -0.03 -0.02 -0.04 1.99 1.76 1p6pA1 GLU 109 HG2 0.04 0.02 -0.08 -0.04 2.34 2.27 1p6pA1 GLU 109 HG3 -0.09 -0.00 -0.37 -0.04 2.34 1.83 1p6pA1 LYS 110 H -0.13 0.47 0.20 -0.55 8.42 8.40 1p6pA1 LYS 110 HA -0.17 0.39 1.02 -0.75 4.32 4.80 1p6pA1 LYS 110 HB2 -0.10 -0.08 0.18 -0.04 1.87 1.83 1p6pA1 LYS 110 HB3 -0.10 0.02 -0.00 -0.04 1.79 1.66 1p6pA1 LYS 110 HG2 -0.09 0.06 -0.17 -0.04 1.46 1.22 1p6pA1 LYS 110 HG3 -0.08 -0.07 -0.41 -0.04 1.46 0.86 1p6pA1 LYS 110 HD2 -0.06 0.01 -0.09 -0.04 1.69 1.51 1p6pA1 LYS 110 HD3 -0.05 -0.00 -0.11 -0.04 1.68 1.47 1p6pA1 LYS 110 HE2 -0.05 -0.02 -0.09 -0.04 2.99 2.80 1p6pA1 LYS 110 HE3 -0.03 0.00 -0.09 -0.04 2.99 2.83 1p6pA1 ILE 111 H -0.33 0.57 0.28 -0.55 8.25 8.22 1p6pA1 ILE 111 HA -0.45 0.18 1.05 -0.75 4.18 4.21 1p6pA1 ILE 111 HB -0.48 -0.05 0.12 -0.04 1.89 1.44 1p6pA1 ILE 111 HG12 -0.44 -0.01 -0.06 -0.04 1.49 0.93 1p6pA1 ILE 111 HG13 -1.37 -0.03 -0.05 -0.04 1.21 -0.27 1p6pA1 ILE 111 HG23 0.02 0.01 -0.13 -0.04 0.93 0.78 1p6pA1 ILE 111 HD13 -0.43 -0.03 -0.14 -0.04 0.88 0.24 1p6pA1 THR 112 H -0.31 0.66 0.40 -0.55 8.28 8.48 1p6pA1 THR 112 HA 0.09 0.35 1.15 -0.75 4.39 5.23 1p6pA1 THR 112 HB -0.11 -0.07 -0.07 -0.04 4.32 4.04 1p6pA1 THR 112 HG23 -0.00 0.00 -0.43 -0.04 1.22 0.75 1p6pA1 ILE 113 H 0.11 0.61 0.15 -0.55 8.25 8.56 1p6pA1 ILE 113 HA 0.12 0.19 0.90 -0.75 4.18 4.65 1p6pA1 ILE 113 HB -0.04 -0.01 0.12 -0.04 1.89 1.92 1p6pA1 ILE 113 HG12 0.41 -0.03 -0.05 -0.04 1.49 1.78 1p6pA1 ILE 113 HG13 0.35 -0.10 -0.59 -0.04 1.21 0.84 1p6pA1 ILE 113 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1p6pA1 ILE 113 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.74 1p6pA1 GLY 114 H 0.04 0.53 0.23 -0.55 8.43 8.68 1p6pA1 GLY 114 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 1p6pA1 GLY 114 HA3 0.00 0.00 0.51 -0.51 4.01 4.02 1p6pA1 SER 115 H 0.00 0.13 0.21 -0.55 8.46 8.25 1p6pA1 SER 115 HA 0.00 0.18 0.73 -0.75 4.49 4.65 1p6pA1 SER 115 HB2 0.00 0.00 0.05 -0.04 3.95 3.96 1p6pA1 SER 115 HB3 0.00 -0.01 0.15 -0.04 3.93 4.04 1p6pA1 SER 116 H 0.02 0.55 -0.11 -0.55 8.46 8.38 1p6pA1 SER 116 HA 0.05 0.11 0.88 -0.75 4.49 4.77 1p6pA1 SER 116 HB2 0.00 -0.04 0.08 -0.04 3.95 3.95 1p6pA1 SER 116 HB3 0.02 0.08 0.24 -0.04 3.93 4.22 1p6pA1 THR 117 H 0.06 0.18 0.12 -0.55 8.28 8.09 1p6pA1 THR 117 HA 0.06 0.34 1.26 -0.75 4.39 5.29 1p6pA1 THR 117 HB -0.01 -0.05 0.03 -0.04 4.32 4.25 1p6pA1 THR 117 HG23 -0.07 -0.01 -0.36 -0.04 1.22 0.74 1p6pA1 LEU 118 H -0.14 0.97 0.37 -0.55 8.37 9.01 1p6pA1 LEU 118 HA -0.12 0.27 0.93 -0.75 4.35 4.68 1p6pA1 LEU 118 HB2 -0.81 -0.01 -0.05 -0.04 1.64 0.73 1p6pA1 LEU 118 HB3 -0.74 -0.06 0.12 -0.04 1.64 0.92 1p6pA1 LEU 118 HG -0.36 -0.02 -0.28 -0.04 1.64 0.95 1p6pA1 LEU 118 HD13 0.01 0.09 -0.21 -0.04 0.93 0.77 1p6pA1 LEU 118 HD23 -0.67 -0.00 -0.10 -0.04 0.89 0.08 1p6pA1 THR 119 H -0.13 0.36 0.26 -0.55 8.28 8.22 1p6pA1 THR 119 HA -0.16 0.51 1.20 -0.75 4.39 5.18 1p6pA1 THR 119 HB -0.09 -0.14 0.24 -0.04 4.32 4.30 1p6pA1 THR 119 HG23 -0.09 0.01 -0.09 -0.04 1.22 1.01 1p6pA1 ARG 120 H -0.19 0.49 0.29 -0.55 8.46 8.49 1p6pA1 ARG 120 HA -0.23 0.27 1.17 -0.75 4.34 4.80 1p6pA1 ARG 120 HB2 -0.20 -0.06 0.12 -0.04 1.90 1.72 1p6pA1 ARG 120 HB3 -0.17 0.04 -0.08 -0.04 1.80 1.54 1p6pA1 ARG 120 HG2 -0.31 0.07 0.04 -0.04 1.67 1.43 1p6pA1 ARG 120 HG3 -0.33 -0.07 -0.13 -0.04 1.67 1.10 1p6pA1 ARG 120 HD2 -0.17 0.06 -0.06 -0.04 3.22 3.00 1p6pA1 ARG 120 HD3 -0.27 0.00 -0.07 -0.04 3.22 2.85 1p6pA1 LYS 121 H -0.29 0.67 0.39 -0.55 8.42 8.64 1p6pA1 LYS 121 HA -0.17 0.27 1.07 -0.75 4.32 4.74 1p6pA1 LYS 121 HB2 -0.61 -0.07 0.17 -0.04 1.87 1.32 1p6pA1 LYS 121 HB3 -0.35 0.04 0.10 -0.04 1.79 1.54 1p6pA1 LYS 121 HG2 -0.10 0.04 -0.05 -0.04 1.46 1.31 1p6pA1 LYS 121 HG3 -0.16 -0.03 -0.20 -0.04 1.46 1.03 1p6pA1 LYS 121 HD2 0.02 0.02 -0.03 -0.04 1.69 1.67 1p6pA1 LYS 121 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.53 1p6pA1 LYS 121 HE2 -0.08 -0.02 -0.08 -0.04 2.99 2.77 1p6pA1 LYS 121 HE3 -0.07 0.00 -0.04 -0.04 2.99 2.85 1p6pA1 SER 122 H -0.00 0.65 0.41 -0.55 8.46 8.97 1p6pA1 SER 122 HA 0.13 0.13 0.90 -0.75 4.49 4.90 1p6pA1 SER 122 HB2 0.28 0.00 -0.47 -0.04 3.95 3.72 1p6pA1 SER 122 HB3 0.04 -0.03 -0.36 -0.04 3.93 3.54 1p6pA1 LYS 123 H 0.36 0.56 0.34 -0.55 8.42 9.13 1p6pA1 LYS 123 HA 0.35 0.31 1.18 -0.75 4.32 5.40 1p6pA1 LYS 123 HB2 0.13 -0.06 0.02 -0.04 1.87 1.92 1p6pA1 LYS 123 HB3 0.16 -0.02 0.16 -0.04 1.79 2.05 1p6pA1 LYS 123 HG2 -0.01 -0.09 -0.03 -0.04 1.46 1.29 1p6pA1 LYS 123 HG3 -0.00 0.28 -0.38 -0.04 1.46 1.32 1p6pA1 LYS 123 HD2 0.04 0.16 0.15 -0.04 1.69 1.99 1p6pA1 LYS 123 HD3 0.01 -0.11 0.02 -0.04 1.68 1.55 1p6pA1 LYS 123 HE2 -0.06 0.20 0.08 -0.04 2.99 3.17 1p6pA1 LYS 123 HE3 -0.03 -0.12 0.05 -0.04 2.99 2.85 1p6pA1 ARG 124 H -0.10 0.62 0.35 -0.55 8.46 8.77 1p6pA1 ARG 124 HA -0.76 0.16 0.75 -0.75 4.34 3.73 1p6pA1 ARG 124 HB2 -2.45 0.02 0.07 -0.04 1.90 -0.50 1p6pA1 ARG 124 HB3 -0.61 -0.08 0.21 -0.04 1.80 1.28 1p6pA1 ARG 124 HG2 -0.46 -0.10 -0.16 -0.04 1.67 0.90 1p6pA1 ARG 124 HG3 -0.86 0.08 0.16 -0.04 1.67 1.01 1p6pA1 ARG 124 HD2 -0.38 -0.05 0.06 -0.04 3.22 2.81 1p6pA1 ARG 124 HD3 -0.96 0.09 -0.08 -0.04 3.22 2.23 1p6pA1 VAL 125 H -0.31 0.57 0.28 -0.55 8.24 8.23 1p6pA1 VAL 125 HA -0.12 -0.02 0.22 -0.75 4.13 3.46 1p6pA1 VAL 125 HB -0.17 0.12 -0.26 -0.04 2.12 1.76 1p6pA1 VAL 125 HG13 -0.08 -0.00 0.07 -0.04 0.97 0.92 1p6pA1 VAL 125 HG23 -0.15 -0.02 0.05 -0.04 0.95 0.80