============================================================================= 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 11 1.000 -14.020 -0.536 -1.501 -99.200 -91.000 HIS 18 0.900 -17.617 1.527 4.691 -99.200 -91.000 HIS 29 0.900 -19.758 9.862 0.473 -99.200 -91.000 PHE 44 1.000 -23.149 5.600 8.363 -99.200 -91.000 TYR 46 0.840 -19.983 9.023 10.131 -99.200 -91.000 HIS 53 0.900 -10.212 8.785 16.911 -99.200 -91.000 TRP 57 1.040 -11.505 8.574 8.764 -99.200 -91.000 TRP6 57 1.020 -10.666 7.008 10.308 -99.200 -91.000 PHE 65 1.000 -11.689 2.689 11.858 -99.200 -91.000 PHE 80 1.000 -12.397 -5.498 8.155 -99.200 -91.000 TYR 95 0.840 -10.258 0.627 -5.406 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6dA1 MET 1 HA 0.01 -0.02 0.14 -0.75 4.52 3.89 1i6dA1 MET 1 HB2 0.01 -0.04 0.12 -0.04 2.15 2.21 1i6dA1 MET 1 HB3 0.01 -0.01 -0.01 -0.04 2.03 1.98 1i6dA1 MET 1 HG2 0.01 -0.00 0.02 -0.04 2.63 2.61 1i6dA1 MET 1 HG3 0.01 -0.01 0.01 -0.04 2.56 2.53 1i6dA1 MET 1 HE3 0.01 0.01 -0.00 -0.04 2.10 2.07 1i6dA1 ALA 2 H 0.02 0.15 -0.01 -0.55 8.40 8.01 1i6dA1 ALA 2 HA 0.03 0.26 0.37 -0.75 4.34 4.25 1i6dA1 ALA 2 HB3 0.02 0.00 0.11 -0.04 1.41 1.51 1i6dA1 ASP 3 H 0.02 0.44 0.00 -0.55 8.40 8.32 1i6dA1 ASP 3 HA 0.02 0.23 0.80 -0.75 4.63 4.93 1i6dA1 ASP 3 HB2 0.01 0.06 -0.17 -0.04 2.71 2.57 1i6dA1 ASP 3 HB3 0.01 -0.04 0.13 -0.04 2.70 2.76 1i6dA1 PRO 4 HA 0.13 0.11 0.31 -0.51 4.44 4.49 1i6dA1 PRO 4 HB2 0.08 0.02 0.02 -0.04 2.28 2.36 1i6dA1 PRO 4 HB3 0.15 0.09 -0.00 -0.04 2.02 2.22 1i6dA1 PRO 4 HG2 0.03 0.08 0.02 -0.04 2.03 2.13 1i6dA1 PRO 4 HG3 0.05 0.13 -0.20 -0.04 2.03 1.97 1i6dA1 PRO 4 HD2 0.03 0.08 0.20 -0.04 3.68 3.95 1i6dA1 PRO 4 HD3 0.03 0.34 0.02 -0.04 3.65 4.00 1i6dA1 ALA 5 H 0.02 0.15 -0.14 -0.55 8.40 7.88 1i6dA1 ALA 5 HA -0.04 0.13 0.52 -0.75 4.34 4.20 1i6dA1 ALA 5 HB3 -0.00 0.03 0.07 -0.04 1.41 1.46 1i6dA1 ALA 6 H -0.01 0.09 -0.15 -0.55 8.40 7.78 1i6dA1 ALA 6 HA -0.04 0.08 0.62 -0.75 4.34 4.25 1i6dA1 ALA 6 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 1i6dA1 GLY 7 H -0.02 0.47 -0.14 -0.55 8.43 8.19 1i6dA1 GLY 7 HA2 -0.00 -0.06 0.16 -0.51 4.01 3.59 1i6dA1 GLY 7 HA3 0.03 0.25 0.10 -0.51 4.01 3.87 1i6dA1 GLU 8 H -0.38 0.53 -0.15 -0.55 8.60 8.05 1i6dA1 GLU 8 HA -1.08 0.03 0.55 -0.75 4.29 3.04 1i6dA1 GLU 8 HB2 -0.66 0.07 0.16 -0.04 2.09 1.62 1i6dA1 GLU 8 HB3 -0.27 0.14 0.15 -0.04 1.99 1.98 1i6dA1 GLU 8 HG2 -0.38 -0.02 0.04 -0.04 2.34 1.94 1i6dA1 GLU 8 HG3 -0.14 -0.01 0.01 -0.04 2.34 2.16 1i6dA1 LYS 9 H -0.14 0.29 -0.20 -0.55 8.42 7.81 1i6dA1 LYS 9 HA -0.04 0.05 0.53 -0.75 4.32 4.10 1i6dA1 LYS 9 HB2 -0.04 0.12 0.19 -0.04 1.87 2.10 1i6dA1 LYS 9 HB3 -0.02 -0.03 0.07 -0.04 1.79 1.77 1i6dA1 LYS 9 HG2 -0.04 -0.02 0.05 -0.04 1.46 1.41 1i6dA1 LYS 9 HG3 -0.06 0.16 0.15 -0.04 1.46 1.67 1i6dA1 LYS 9 HD2 -0.02 -0.03 0.05 -0.04 1.69 1.64 1i6dA1 LYS 9 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.63 1i6dA1 LYS 9 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 1i6dA1 LYS 9 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 1i6dA1 VAL 10 H -0.04 0.52 -0.03 -0.55 8.24 8.14 1i6dA1 VAL 10 HA -0.00 0.04 0.57 -0.75 4.13 3.98 1i6dA1 VAL 10 HB 0.02 0.05 0.12 -0.04 2.12 2.27 1i6dA1 VAL 10 HG13 0.01 0.00 0.02 -0.04 0.97 0.96 1i6dA1 VAL 10 HG23 0.00 0.04 0.02 -0.04 0.95 0.97 1i6dA1 PHE 11 H 0.05 0.63 -0.12 -0.55 8.34 8.35 1i6dA1 PHE 11 HA -0.06 -0.03 0.54 -0.75 4.62 4.31 1i6dA1 PHE 11 HB2 -0.05 0.13 0.17 -0.04 3.15 3.36 1i6dA1 PHE 11 HB3 -0.16 0.17 0.16 -0.04 3.06 3.18 1i6dA1 PHE 11 HD2 0.06 0.04 -0.04 -0.04 7.28 7.30 1i6dA1 PHE 11 HE2 -0.01 0.04 -0.04 -0.04 7.38 7.33 1i6dA1 PHE 11 HZ -0.00 -0.02 -0.17 -0.04 7.32 7.08 1i6dA1 GLY 12 H 0.03 0.36 -0.55 -0.55 8.43 7.71 1i6dA1 GLY 12 HA2 0.02 -0.01 0.51 -0.51 4.01 4.03 1i6dA1 GLY 12 HA3 0.00 0.14 0.31 -0.51 4.01 3.95 1i6dA1 LYS 13 H -0.05 0.43 -0.20 -0.55 8.42 8.04 1i6dA1 LYS 13 HA -0.00 0.07 0.63 -0.75 4.32 4.27 1i6dA1 LYS 13 HB2 -0.04 0.13 0.11 -0.04 1.87 2.02 1i6dA1 LYS 13 HB3 0.13 -0.03 0.03 -0.04 1.79 1.87 1i6dA1 LYS 13 HG2 0.07 -0.02 0.07 -0.04 1.46 1.54 1i6dA1 LYS 13 HG3 0.03 0.00 0.08 -0.04 1.46 1.53 1i6dA1 LYS 13 HD2 0.12 0.02 0.05 -0.04 1.69 1.84 1i6dA1 LYS 13 HD3 0.27 -0.01 0.02 -0.04 1.68 1.93 1i6dA1 LYS 13 HE2 0.04 -0.01 0.04 -0.04 2.99 3.02 1i6dA1 LYS 13 HE3 0.04 -0.02 0.05 -0.04 2.99 3.01 1i6dA1 CYS 14 H -0.32 0.27 -0.28 -0.55 8.50 7.62 1i6dA1 CYS 14 HA -0.32 0.08 0.62 -0.75 4.58 4.21 1i6dA1 CYS 14 HB2 -1.78 0.07 0.11 -0.04 2.97 1.33 1i6dA1 CYS 14 HB3 -0.78 -0.03 0.04 -0.04 2.97 2.16 1i6dA1 LYS 15 H -0.35 0.61 0.12 -0.55 8.42 8.24 1i6dA1 LYS 15 HA 0.08 0.25 0.37 -0.75 4.32 4.26 1i6dA1 LYS 15 HB2 0.18 -0.04 0.08 -0.04 1.87 2.05 1i6dA1 LYS 15 HB3 0.30 0.02 0.09 -0.04 1.79 2.16 1i6dA1 LYS 15 HG2 0.01 0.14 0.13 -0.04 1.46 1.69 1i6dA1 LYS 15 HG3 0.04 0.00 -0.10 -0.04 1.46 1.36 1i6dA1 LYS 15 HD2 0.10 -0.05 -0.02 -0.04 1.69 1.68 1i6dA1 LYS 15 HD3 0.13 0.01 -0.05 -0.04 1.68 1.73 1i6dA1 LYS 15 HE2 0.03 0.06 0.08 -0.04 2.99 3.12 1i6dA1 LYS 15 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.97 1i6dA1 ALA 16 H -0.03 0.17 -0.35 -0.55 8.40 7.64 1i6dA1 ALA 16 HA 0.01 0.05 0.52 -0.75 4.34 4.16 1i6dA1 ALA 16 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1i6dA1 CYS 17 H -0.02 0.29 -0.15 -0.55 8.50 8.06 1i6dA1 CYS 17 HA -0.04 0.08 0.84 -0.75 4.58 4.70 1i6dA1 CYS 17 HB2 -0.04 0.08 0.09 -0.04 2.97 3.06 1i6dA1 CYS 17 HB3 -0.17 -0.08 0.00 -0.04 2.97 2.68 1i6dA1 HIS 18 H 0.06 0.51 0.10 -0.55 8.41 8.53 1i6dA1 HIS 18 HA -0.03 0.20 0.56 -0.75 4.63 4.60 1i6dA1 HIS 18 HB2 -0.18 0.01 -0.02 -0.04 3.26 3.03 1i6dA1 HIS 18 HB3 0.00 -0.06 -0.13 -0.04 3.20 2.97 1i6dA1 HIS 18 HD2 -0.22 0.04 -0.01 -0.04 6.97 6.74 1i6dA1 HIS 18 HE1 -0.20 -0.02 -0.11 -0.04 7.75 7.38 1i6dA1 LYS 19 H 0.12 0.34 0.06 -0.55 8.42 8.39 1i6dA1 LYS 19 HA 0.14 0.14 0.59 -0.75 4.32 4.43 1i6dA1 LYS 19 HB2 0.08 0.23 0.04 -0.04 1.87 2.18 1i6dA1 LYS 19 HB3 0.07 -0.09 -0.09 -0.04 1.79 1.64 1i6dA1 LYS 19 HG2 0.06 0.06 -0.18 -0.04 1.46 1.36 1i6dA1 LYS 19 HG3 0.06 0.04 -0.26 -0.04 1.46 1.25 1i6dA1 LYS 19 HD2 0.05 -0.03 -0.35 -0.04 1.69 1.31 1i6dA1 LYS 19 HD3 0.04 -0.02 -0.15 -0.04 1.68 1.50 1i6dA1 LYS 19 HE2 0.03 0.03 -0.09 -0.04 2.99 2.92 1i6dA1 LYS 19 HE3 0.03 -0.01 -0.08 -0.04 2.99 2.88 1i6dA1 LEU 20 H 0.15 0.27 0.15 -0.55 8.37 8.39 1i6dA1 LEU 20 HA 0.05 0.02 0.48 -0.75 4.35 4.14 1i6dA1 LEU 20 HB2 -0.02 0.01 0.09 -0.04 1.64 1.69 1i6dA1 LEU 20 HB3 -0.09 0.03 0.03 -0.04 1.64 1.58 1i6dA1 LEU 20 HG -0.06 0.02 -0.00 -0.04 1.64 1.56 1i6dA1 LEU 20 HD13 -0.41 0.01 -0.01 -0.04 0.93 0.47 1i6dA1 LEU 20 HD23 -0.34 -0.01 -0.14 -0.04 0.89 0.36 1i6dA1 ASP 21 H 0.04 0.09 -0.25 -0.55 8.40 7.73 1i6dA1 ASP 21 HA -0.00 0.15 0.49 -0.75 4.63 4.52 1i6dA1 ASP 21 HB2 0.01 -0.01 0.10 -0.04 2.71 2.78 1i6dA1 ASP 21 HB3 -0.00 0.05 0.12 -0.04 2.70 2.83 1i6dA1 GLY 22 H 0.01 0.55 -0.24 -0.55 8.43 8.20 1i6dA1 GLY 22 HA2 -0.26 0.07 0.26 -0.51 4.01 3.57 1i6dA1 GLY 22 HA3 -0.14 0.02 0.32 -0.51 4.01 3.70 1i6dA1 ASN 23 H 0.01 0.09 -0.42 -0.55 8.53 7.67 1i6dA1 ASN 23 HA -0.02 0.16 0.77 -0.75 4.76 4.92 1i6dA1 ASN 23 HB2 0.02 -0.08 -0.14 -0.04 2.88 2.65 1i6dA1 ASN 23 HB3 0.03 0.00 -0.14 -0.04 2.79 2.64 1i6dA1 ASN 23 HD21 -0.01 0.44 -0.13 -0.04 7.03 7.29 1i6dA1 ASN 23 HD22 -0.01 -0.06 -0.07 -0.04 7.74 7.56 1i6dA1 ASP 24 H 0.06 0.21 0.06 -0.55 8.40 8.18 1i6dA1 ASP 24 HA 0.10 0.13 0.75 -0.75 4.63 4.85 1i6dA1 ASP 24 HB2 0.15 0.05 0.01 -0.04 2.71 2.88 1i6dA1 ASP 24 HB3 0.32 0.03 -0.12 -0.04 2.70 2.89 1i6dA1 GLY 25 H 0.06 0.46 0.03 -0.55 8.43 8.44 1i6dA1 GLY 25 HA2 0.06 0.15 0.75 -0.51 4.01 4.46 1i6dA1 GLY 25 HA3 0.04 -0.03 0.30 -0.51 4.01 3.81 1i6dA1 VAL 26 H 0.01 0.19 0.21 -0.55 8.24 8.10 1i6dA1 VAL 26 HA 0.06 0.10 0.74 -0.75 4.13 4.27 1i6dA1 VAL 26 HB -0.04 0.04 0.30 -0.04 2.12 2.38 1i6dA1 VAL 26 HG13 -0.01 -0.01 -0.00 -0.04 0.97 0.90 1i6dA1 VAL 26 HG23 0.00 -0.00 0.08 -0.04 0.95 0.99 1i6dA1 GLY 27 H -0.21 0.52 0.14 -0.55 8.43 8.33 1i6dA1 GLY 27 HA2 -0.60 0.15 0.62 -0.51 4.01 3.67 1i6dA1 GLY 27 HA3 -1.20 -0.02 0.17 -0.51 4.01 2.45 1i6dA1 PRO 28 HA -0.21 0.04 0.37 -0.51 4.44 4.13 1i6dA1 PRO 28 HB2 -0.12 0.10 -0.06 -0.04 2.28 2.16 1i6dA1 PRO 28 HB3 -0.62 0.01 -0.02 -0.04 2.02 1.35 1i6dA1 PRO 28 HG2 -0.09 0.05 -0.15 -0.04 2.03 1.79 1i6dA1 PRO 28 HG3 -0.26 0.02 -0.08 -0.04 2.03 1.67 1i6dA1 PRO 28 HD2 -0.55 0.07 0.08 -0.04 3.68 3.25 1i6dA1 PRO 28 HD3 -1.88 0.16 0.01 -0.04 3.65 1.89 1i6dA1 HIS 29 H 0.16 0.07 -0.03 -0.55 8.41 8.07 1i6dA1 HIS 29 HA 0.06 0.18 0.54 -0.75 4.63 4.66 1i6dA1 HIS 29 HB2 0.03 -0.03 0.06 -0.04 3.26 3.28 1i6dA1 HIS 29 HB3 0.04 0.08 -0.14 -0.04 3.20 3.14 1i6dA1 HIS 29 HD2 0.01 0.08 0.03 -0.04 6.97 7.05 1i6dA1 HIS 29 HE1 0.06 -0.03 -0.03 -0.04 7.75 7.71 1i6dA1 LEU 30 H 0.14 0.19 -0.03 -0.55 8.37 8.12 1i6dA1 LEU 30 HA -0.09 0.12 0.40 -0.75 4.35 4.04 1i6dA1 LEU 30 HB2 0.21 -0.02 -0.06 -0.04 1.64 1.72 1i6dA1 LEU 30 HB3 0.03 -0.02 0.05 -0.04 1.64 1.66 1i6dA1 LEU 30 HG -0.24 0.09 -0.16 -0.04 1.64 1.30 1i6dA1 LEU 30 HD13 -0.52 -0.01 -0.09 -0.04 0.93 0.27 1i6dA1 LEU 30 HD23 -0.34 0.00 -0.15 -0.04 0.89 0.37 1i6dA1 ASN 31 H 0.08 0.09 -0.47 -0.55 8.53 7.69 1i6dA1 ASN 31 HA -0.07 0.21 0.73 -0.75 4.76 4.88 1i6dA1 ASN 31 HB2 -0.02 -0.04 0.22 -0.04 2.88 3.00 1i6dA1 ASN 31 HB3 0.12 -0.04 0.20 -0.04 2.79 3.02 1i6dA1 ASN 31 HD21 0.03 -0.03 0.07 -0.04 7.03 7.06 1i6dA1 ASN 31 HD22 -0.01 -0.03 -0.02 -0.04 7.74 7.65 1i6dA1 GLY 32 H -0.04 0.71 0.22 -0.55 8.43 8.77 1i6dA1 GLY 32 HA2 -0.01 -0.13 0.35 -0.51 4.01 3.71 1i6dA1 GLY 32 HA3 0.02 0.09 0.58 -0.51 4.01 4.19 1i6dA1 VAL 33 H -0.05 0.33 -0.04 -0.55 8.24 7.92 1i6dA1 VAL 33 HA -0.02 0.16 0.69 -0.75 4.13 4.21 1i6dA1 VAL 33 HB -0.12 0.07 -0.08 -0.04 2.12 1.94 1i6dA1 VAL 33 HG13 -0.10 0.02 0.01 -0.04 0.97 0.86 1i6dA1 VAL 33 HG23 -0.24 -0.03 -0.08 -0.04 0.95 0.56 1i6dA1 VAL 34 H -0.01 0.16 0.01 -0.55 8.24 7.86 1i6dA1 VAL 34 HA 0.09 0.22 0.47 -0.75 4.13 4.15 1i6dA1 VAL 34 HB 0.01 0.03 0.06 -0.04 2.12 2.18 1i6dA1 VAL 34 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.90 1i6dA1 VAL 34 HG23 0.00 0.02 -0.18 -0.04 0.95 0.75 1i6dA1 GLY 35 H 0.11 0.64 0.18 -0.55 8.43 8.81 1i6dA1 GLY 35 HA2 0.03 -0.09 0.17 -0.51 4.01 3.62 1i6dA1 GLY 35 HA3 0.03 0.12 0.61 -0.51 4.01 4.25 1i6dA1 ARG 36 H 0.11 0.47 -0.22 -0.55 8.46 8.27 1i6dA1 ARG 36 HA 0.04 0.05 0.51 -0.75 4.34 4.18 1i6dA1 ARG 36 HB2 0.05 0.16 0.04 -0.04 1.90 2.10 1i6dA1 ARG 36 HB3 0.14 0.02 0.14 -0.04 1.80 2.06 1i6dA1 ARG 36 HG2 0.08 0.03 -0.07 -0.04 1.67 1.67 1i6dA1 ARG 36 HG3 0.04 -0.08 0.11 -0.04 1.67 1.70 1i6dA1 ARG 36 HD2 0.01 0.07 0.02 -0.04 3.22 3.28 1i6dA1 ARG 36 HD3 -0.02 0.21 0.07 -0.04 3.22 3.44 1i6dA1 THR 37 H 0.00 0.13 0.18 -0.55 8.28 8.05 1i6dA1 THR 37 HA -0.13 0.17 0.54 -0.75 4.39 4.22 1i6dA1 THR 37 HB -0.04 -0.04 0.11 -0.04 4.32 4.31 1i6dA1 THR 37 HG23 -0.09 0.06 -0.01 -0.04 1.22 1.13 1i6dA1 VAL 38 H -0.29 0.58 0.08 -0.55 8.24 8.06 1i6dA1 VAL 38 HA -0.19 0.00 0.44 -0.75 4.13 3.63 1i6dA1 VAL 38 HB -0.29 -0.04 -0.11 -0.04 2.12 1.64 1i6dA1 VAL 38 HG13 -0.12 0.04 -0.07 -0.04 0.97 0.78 1i6dA1 VAL 38 HG23 -1.31 0.01 -0.35 -0.04 0.95 -0.73 1i6dA1 ALA 39 H -0.16 0.11 0.09 -0.55 8.40 7.90 1i6dA1 ALA 39 HA -1.61 -0.03 0.21 -0.75 4.34 2.15 1i6dA1 ALA 39 HB3 -0.24 0.03 -0.00 -0.04 1.41 1.16 1i6dA1 GLY 40 H -0.14 0.47 -0.37 -0.55 8.43 7.85 1i6dA1 GLY 40 HA2 -0.01 0.08 0.23 -0.51 4.01 3.80 1i6dA1 GLY 40 HA3 -0.01 0.00 0.25 -0.51 4.01 3.74 1i6dA1 VAL 41 H 0.19 0.42 -0.37 -0.55 8.24 7.92 1i6dA1 VAL 41 HA 0.18 0.14 0.45 -0.75 4.13 4.14 1i6dA1 VAL 41 HB 0.40 -0.08 0.04 -0.04 2.12 2.44 1i6dA1 VAL 41 HG13 0.30 -0.02 -0.17 -0.04 0.97 1.04 1i6dA1 VAL 41 HG23 0.05 0.02 -0.16 -0.04 0.95 0.81 1i6dA1 ASP 42 H 0.13 0.18 -0.04 -0.55 8.40 8.13 1i6dA1 ASP 42 HA 0.13 0.08 0.59 -0.75 4.63 4.68 1i6dA1 ASP 42 HB2 0.08 0.01 0.17 -0.04 2.71 2.92 1i6dA1 ASP 42 HB3 0.07 0.03 0.06 -0.04 2.70 2.81 1i6dA1 GLY 43 H 0.12 0.24 0.15 -0.55 8.43 8.40 1i6dA1 GLY 43 HA2 0.05 0.01 0.45 -0.51 4.01 4.02 1i6dA1 GLY 43 HA3 0.10 0.11 0.18 -0.51 4.01 3.89 1i6dA1 PHE 44 H 0.21 0.36 0.01 -0.55 8.34 8.37 1i6dA1 PHE 44 HA -0.09 0.16 0.71 -0.75 4.62 4.65 1i6dA1 PHE 44 HB2 -0.10 -0.05 -0.04 -0.04 3.15 2.92 1i6dA1 PHE 44 HB3 -0.37 0.02 0.03 -0.04 3.06 2.70 1i6dA1 PHE 44 HD2 -0.86 -0.06 -0.37 -0.04 7.28 5.95 1i6dA1 PHE 44 HE2 -0.22 0.07 -0.36 -0.04 7.38 6.83 1i6dA1 PHE 44 HZ -0.14 0.16 -0.00 -0.04 7.32 7.29 1i6dA1 ASN 45 H -0.91 0.21 0.07 -0.55 8.53 7.35 1i6dA1 ASN 45 HA -0.13 0.10 0.57 -0.75 4.76 4.54 1i6dA1 ASN 45 HB2 -0.23 0.02 0.09 -0.04 2.88 2.72 1i6dA1 ASN 45 HB3 -0.41 0.02 0.19 -0.04 2.79 2.55 1i6dA1 ASN 45 HD21 -0.14 -0.03 -0.05 -0.04 7.03 6.77 1i6dA1 ASN 45 HD22 -0.06 -0.02 -0.06 -0.04 7.74 7.57 1i6dA1 TYR 46 H 0.15 0.36 0.12 -0.55 8.29 8.37 1i6dA1 TYR 46 HA 0.28 0.02 0.46 -0.75 4.56 4.57 1i6dA1 TYR 46 HB2 0.12 0.05 0.08 -0.04 3.06 3.28 1i6dA1 TYR 46 HB3 0.15 -0.00 -0.01 -0.04 2.98 3.08 1i6dA1 TYR 46 HD2 0.20 0.05 0.04 -0.04 7.15 7.41 1i6dA1 TYR 46 HE2 0.11 0.04 -0.04 -0.04 6.85 6.92 1i6dA1 SER 47 H 0.28 0.05 0.18 -0.55 8.46 8.42 1i6dA1 SER 47 HA 0.10 0.12 0.56 -0.75 4.49 4.51 1i6dA1 SER 47 HB2 0.16 -0.13 0.18 -0.04 3.95 4.12 1i6dA1 SER 47 HB3 0.10 0.18 0.15 -0.04 3.93 4.32 1i6dA1 ASP 48 H 0.07 0.16 0.18 -0.55 8.40 8.27 1i6dA1 ASP 48 HA 0.06 0.06 0.39 -0.75 4.63 4.40 1i6dA1 ASP 48 HB2 0.05 0.05 0.15 -0.04 2.71 2.91 1i6dA1 ASP 48 HB3 0.04 0.01 0.06 -0.04 2.70 2.77 1i6dA1 PRO 49 HA 0.07 0.08 0.43 -0.51 4.44 4.51 1i6dA1 PRO 49 HB2 0.09 -0.06 -0.48 -0.04 2.28 1.79 1i6dA1 PRO 49 HB3 0.07 0.15 -0.07 -0.04 2.02 2.13 1i6dA1 PRO 49 HG2 0.06 0.12 0.09 -0.04 2.03 2.26 1i6dA1 PRO 49 HG3 0.05 0.01 0.05 -0.04 2.03 2.10 1i6dA1 PRO 49 HD2 0.08 0.13 -0.04 -0.04 3.68 3.81 1i6dA1 PRO 49 HD3 0.06 0.05 0.13 -0.04 3.65 3.85 1i6dA1 MET 50 H 0.11 0.20 -0.50 -0.55 8.47 7.74 1i6dA1 MET 50 HA 0.08 0.08 0.53 -0.75 4.52 4.46 1i6dA1 MET 50 HB2 0.19 -0.08 0.05 -0.04 2.15 2.26 1i6dA1 MET 50 HB3 0.18 0.16 0.06 -0.04 2.03 2.39 1i6dA1 MET 50 HG2 0.25 -0.04 -0.01 -0.04 2.63 2.78 1i6dA1 MET 50 HG3 -0.02 0.01 -0.18 -0.04 2.56 2.33 1i6dA1 MET 50 HE3 0.20 -0.01 -0.02 -0.04 2.10 2.23 1i6dA1 LYS 51 H 0.07 0.30 -0.18 -0.55 8.42 8.06 1i6dA1 LYS 51 HA -0.03 0.11 0.49 -0.75 4.32 4.14 1i6dA1 LYS 51 HB2 0.04 0.06 0.13 -0.04 1.87 2.06 1i6dA1 LYS 51 HB3 0.01 -0.01 0.00 -0.04 1.79 1.75 1i6dA1 LYS 51 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 1i6dA1 LYS 51 HG3 0.08 -0.00 -0.07 -0.04 1.46 1.43 1i6dA1 LYS 51 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 1i6dA1 LYS 51 HD3 0.09 -0.01 -0.02 -0.04 1.68 1.71 1i6dA1 LYS 51 HE2 0.10 0.12 -0.28 -0.04 2.99 2.89 1i6dA1 LYS 51 HE3 0.06 -0.04 -0.05 -0.04 2.99 2.91 1i6dA1 ALA 52 H 0.04 0.57 -0.01 -0.55 8.40 8.45 1i6dA1 ALA 52 HA -0.00 0.05 0.48 -0.75 4.34 4.11 1i6dA1 ALA 52 HB3 0.03 -0.02 0.04 -0.04 1.41 1.42 1i6dA1 HIS 53 H 0.09 0.19 -0.46 -0.55 8.41 7.68 1i6dA1 HIS 53 HA -0.04 0.01 0.60 -0.75 4.63 4.44 1i6dA1 HIS 53 HB2 -0.01 0.05 0.14 -0.04 3.26 3.40 1i6dA1 HIS 53 HB3 -0.06 0.02 0.17 -0.04 3.20 3.29 1i6dA1 HIS 53 HD2 -0.01 0.00 0.05 -0.04 6.97 6.97 1i6dA1 HIS 53 HE1 -0.27 -0.09 -0.05 -0.04 7.75 7.29 1i6dA1 GLY 54 H -0.04 0.27 -0.10 -0.55 8.43 8.01 1i6dA1 GLY 54 HA2 -0.15 0.09 0.33 -0.51 4.01 3.77 1i6dA1 GLY 54 HA3 -0.17 0.06 0.38 -0.51 4.01 3.77 1i6dA1 GLY 55 H -0.18 0.11 0.18 -0.55 8.43 7.99 1i6dA1 GLY 55 HA2 -0.18 0.01 0.35 -0.51 4.01 3.68 1i6dA1 GLY 55 HA3 -0.27 0.15 0.72 -0.51 4.01 4.10 1i6dA1 ASP 56 H -0.24 0.19 0.17 -0.55 8.40 7.98 1i6dA1 ASP 56 HA -0.26 0.21 0.56 -0.75 4.63 4.38 1i6dA1 ASP 56 HB2 -0.08 -0.08 -0.08 -0.04 2.71 2.43 1i6dA1 ASP 56 HB3 -0.05 0.11 -0.33 -0.04 2.70 2.39 1i6dA1 TRP 57 H -0.02 0.82 -0.01 -0.55 7.97 8.22 1i6dA1 TRP 57 HA -0.05 0.05 0.37 -0.75 4.62 4.24 1i6dA1 TRP 57 HB2 -0.06 0.24 0.24 -0.04 3.23 3.61 1i6dA1 TRP 57 HB3 -0.06 -0.06 0.03 -0.04 3.23 3.10 1i6dA1 TRP 57 HD1 -0.10 0.19 -0.19 -0.04 7.22 7.07 1i6dA1 TRP 57 HE1 -0.18 -0.14 -0.06 -0.04 10.20 9.77 1i6dA1 TRP 57 HE3 -0.08 -0.06 -0.21 -0.04 7.59 7.21 1i6dA1 TRP 57 HZ2 -0.57 -0.04 -0.07 -0.04 7.44 6.72 1i6dA1 TRP 57 HZ3 -0.17 0.08 -0.26 -0.04 7.13 6.73 1i6dA1 TRP 57 HH2 -1.27 0.02 -0.08 -0.04 7.19 5.82 1i6dA1 THR 58 H 0.05 0.49 0.29 -0.55 8.28 8.56 1i6dA1 THR 58 HA 0.07 0.17 0.58 -0.75 4.39 4.46 1i6dA1 THR 58 HB 0.04 -0.01 0.11 -0.04 4.32 4.41 1i6dA1 THR 58 HG23 -0.00 0.06 -0.02 -0.04 1.22 1.21 1i6dA1 PRO 59 HA 0.08 0.10 0.39 -0.51 4.44 4.50 1i6dA1 PRO 59 HB2 0.04 0.07 -0.00 -0.04 2.28 2.35 1i6dA1 PRO 59 HB3 0.04 0.09 0.08 -0.04 2.02 2.19 1i6dA1 PRO 59 HG2 0.04 -0.02 0.11 -0.04 2.03 2.11 1i6dA1 PRO 59 HG3 0.03 0.12 0.07 -0.04 2.03 2.21 1i6dA1 PRO 59 HD2 0.04 0.11 0.22 -0.04 3.68 4.01 1i6dA1 PRO 59 HD3 0.05 0.21 0.16 -0.04 3.65 4.03 1i6dA1 GLU 60 H 0.06 0.14 -0.13 -0.55 8.60 8.12 1i6dA1 GLU 60 HA 0.07 0.09 0.48 -0.75 4.29 4.17 1i6dA1 GLU 60 HB2 0.04 0.02 0.08 -0.04 2.09 2.19 1i6dA1 GLU 60 HB3 0.04 -0.02 0.07 -0.04 1.99 2.04 1i6dA1 GLU 60 HG2 0.03 0.03 -0.01 -0.04 2.34 2.35 1i6dA1 GLU 60 HG3 0.05 0.04 -0.15 -0.04 2.34 2.24 1i6dA1 ALA 61 H 0.10 0.05 -0.21 -0.55 8.40 7.79 1i6dA1 ALA 61 HA 0.16 0.08 0.51 -0.75 4.34 4.33 1i6dA1 ALA 61 HB3 0.07 0.02 0.12 -0.04 1.41 1.58 1i6dA1 LEU 62 H 0.26 0.60 -0.14 -0.55 8.37 8.55 1i6dA1 LEU 62 HA 0.23 0.03 0.43 -0.75 4.35 4.28 1i6dA1 LEU 62 HB2 0.12 0.05 0.05 -0.04 1.64 1.81 1i6dA1 LEU 62 HB3 0.05 -0.02 -0.08 -0.04 1.64 1.55 1i6dA1 LEU 62 HG 0.35 -0.02 -0.20 -0.04 1.64 1.73 1i6dA1 LEU 62 HD13 0.07 -0.01 -0.24 -0.04 0.93 0.71 1i6dA1 LEU 62 HD23 -0.34 0.00 -0.10 -0.04 0.89 0.41 1i6dA1 GLN 63 H 0.12 0.60 -0.09 -0.55 8.47 8.55 1i6dA1 GLN 63 HA 0.07 0.02 0.45 -0.75 4.36 4.15 1i6dA1 GLN 63 HB2 0.05 -0.03 0.03 -0.04 2.15 2.16 1i6dA1 GLN 63 HB3 0.06 -0.01 0.04 -0.04 2.02 2.07 1i6dA1 GLN 63 HG2 0.07 0.11 0.17 -0.04 2.40 2.71 1i6dA1 GLN 63 HG3 0.07 0.03 -0.08 -0.04 2.39 2.37 1i6dA1 GLN 63 HE21 0.05 0.01 -0.00 -0.04 6.97 6.98 1i6dA1 GLN 63 HE22 0.04 -0.03 -0.04 -0.04 7.69 7.62 1i6dA1 GLU 64 H 0.13 0.37 -0.22 -0.55 8.60 8.34 1i6dA1 GLU 64 HA 0.09 0.04 0.59 -0.75 4.29 4.25 1i6dA1 GLU 64 HB2 0.17 0.09 0.18 -0.04 2.09 2.49 1i6dA1 GLU 64 HB3 0.13 -0.00 0.02 -0.04 1.99 2.10 1i6dA1 GLU 64 HG2 0.07 -0.03 0.03 -0.04 2.34 2.37 1i6dA1 GLU 64 HG3 0.08 0.03 0.07 -0.04 2.34 2.48 1i6dA1 PHE 65 H 0.34 0.57 -0.04 -0.55 8.34 8.66 1i6dA1 PHE 65 HA 0.09 0.04 0.33 -0.75 4.62 4.33 1i6dA1 PHE 65 HB2 0.34 0.04 0.09 -0.04 3.15 3.58 1i6dA1 PHE 65 HB3 0.12 0.06 0.13 -0.04 3.06 3.32 1i6dA1 PHE 65 HD2 -0.10 0.01 -0.04 -0.04 7.28 7.10 1i6dA1 PHE 65 HE2 -0.09 0.02 -0.03 -0.04 7.38 7.25 1i6dA1 PHE 65 HZ 0.04 -0.06 -0.04 -0.04 7.32 7.22 1i6dA1 LEU 66 H 0.13 0.69 -0.12 -0.55 8.37 8.52 1i6dA1 LEU 66 HA -0.04 0.05 0.51 -0.75 4.35 4.11 1i6dA1 LEU 66 HB2 0.04 0.06 0.02 -0.04 1.64 1.72 1i6dA1 LEU 66 HB3 0.02 -0.09 0.04 -0.04 1.64 1.57 1i6dA1 LEU 66 HG 0.02 0.11 -0.02 -0.04 1.64 1.71 1i6dA1 LEU 66 HD13 -0.05 -0.03 -0.11 -0.04 0.93 0.70 1i6dA1 LEU 66 HD23 -0.23 -0.01 -0.11 -0.04 0.89 0.50 1i6dA1 THR 67 H 0.05 0.23 -0.56 -0.55 8.28 7.44 1i6dA1 THR 67 HA 0.02 0.03 0.66 -0.75 4.39 4.35 1i6dA1 THR 67 HB 0.04 0.10 0.20 -0.04 4.32 4.61 1i6dA1 THR 67 HG23 0.01 -0.04 -0.03 -0.04 1.22 1.12 1i6dA1 ASN 68 H -0.01 0.40 -0.08 -0.55 8.53 8.29 1i6dA1 ASN 68 HA -0.07 0.40 0.43 -0.75 4.76 4.76 1i6dA1 ASN 68 HB2 -0.03 0.09 0.00 -0.04 2.88 2.90 1i6dA1 ASN 68 HB3 -0.01 -0.10 0.13 -0.04 2.79 2.76 1i6dA1 ASN 68 HD21 -0.03 0.02 0.03 -0.04 7.03 7.01 1i6dA1 ASN 68 HD22 -0.03 -0.05 0.02 -0.04 7.74 7.64 1i6dA1 PRO 69 HA -0.55 0.05 0.50 -0.51 4.44 3.92 1i6dA1 PRO 69 HB2 -0.53 -0.05 0.05 -0.04 2.28 1.71 1i6dA1 PRO 69 HB3 -1.63 0.04 0.05 -0.04 2.02 0.44 1i6dA1 PRO 69 HG2 -0.09 0.13 0.17 -0.04 2.03 2.19 1i6dA1 PRO 69 HG3 -0.07 -0.06 -0.03 -0.04 2.03 1.83 1i6dA1 PRO 69 HD2 -0.10 0.31 0.13 -0.04 3.68 3.98 1i6dA1 PRO 69 HD3 -0.08 0.14 -0.12 -0.04 3.65 3.55 1i6dA1 LYS 70 H -0.07 0.26 0.04 -0.55 8.42 8.10 1i6dA1 LYS 70 HA 0.05 0.21 0.66 -0.75 4.32 4.49 1i6dA1 LYS 70 HB2 -0.01 0.03 0.11 -0.04 1.87 1.96 1i6dA1 LYS 70 HB3 0.02 -0.03 0.11 -0.04 1.79 1.84 1i6dA1 LYS 70 HG2 0.05 -0.03 0.14 -0.04 1.46 1.58 1i6dA1 LYS 70 HG3 0.02 0.05 0.08 -0.04 1.46 1.56 1i6dA1 LYS 70 HD2 0.02 -0.07 0.02 -0.04 1.69 1.62 1i6dA1 LYS 70 HD3 0.03 0.10 -0.03 -0.04 1.68 1.74 1i6dA1 LYS 70 HE2 0.00 0.15 0.11 -0.04 2.99 3.21 1i6dA1 LYS 70 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1i6dA1 ALA 71 H -0.01 0.08 -0.41 -0.55 8.40 7.51 1i6dA1 ALA 71 HA 0.03 0.10 0.64 -0.75 4.34 4.35 1i6dA1 ALA 71 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1i6dA1 VAL 72 H 0.06 0.35 -0.09 -0.55 8.24 8.00 1i6dA1 VAL 72 HA 0.09 0.05 0.50 -0.75 4.13 4.01 1i6dA1 VAL 72 HB 0.28 0.05 0.14 -0.04 2.12 2.55 1i6dA1 VAL 72 HG13 0.17 -0.02 -0.10 -0.04 0.97 0.98 1i6dA1 VAL 72 HG23 0.13 -0.01 -0.19 -0.04 0.95 0.83 1i6dA1 VAL 73 H 0.18 0.58 -0.01 -0.55 8.24 8.45 1i6dA1 VAL 73 HA -0.04 0.17 0.71 -0.75 4.13 4.22 1i6dA1 VAL 73 HB 0.32 -0.00 0.13 -0.04 2.12 2.53 1i6dA1 VAL 73 HG13 0.09 0.00 -0.35 -0.04 0.97 0.66 1i6dA1 VAL 73 HG23 -0.23 -0.00 -0.07 -0.04 0.95 0.60 1i6dA1 LYS 74 H 0.06 0.29 -0.17 -0.55 8.42 8.04 1i6dA1 LYS 74 HA 0.05 0.30 0.29 -0.75 4.32 4.22 1i6dA1 LYS 74 HB2 0.05 0.14 0.01 -0.04 1.87 2.03 1i6dA1 LYS 74 HB3 0.05 -0.05 0.14 -0.04 1.79 1.90 1i6dA1 LYS 74 HG2 0.04 -0.05 -0.09 -0.04 1.46 1.32 1i6dA1 LYS 74 HG3 0.04 0.07 0.03 -0.04 1.46 1.56 1i6dA1 LYS 74 HD2 0.03 -0.04 0.00 -0.04 1.69 1.64 1i6dA1 LYS 74 HD3 0.03 0.05 0.02 -0.04 1.68 1.74 1i6dA1 LYS 74 HE2 0.04 0.01 0.02 -0.04 2.99 3.03 1i6dA1 LYS 74 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1i6dA1 GLY 75 H 0.06 0.27 0.34 -0.55 8.43 8.55 1i6dA1 GLY 75 HA2 0.05 0.03 0.30 -0.51 4.01 3.88 1i6dA1 GLY 75 HA3 0.06 0.09 0.74 -0.51 4.01 4.39 1i6dA1 THR 76 H 0.10 0.38 0.09 -0.55 8.28 8.31 1i6dA1 THR 76 HA 0.15 -0.00 0.68 -0.75 4.39 4.46 1i6dA1 THR 76 HB 0.23 0.06 0.03 -0.04 4.32 4.61 1i6dA1 THR 76 HG23 0.18 0.05 -0.06 -0.04 1.22 1.35 1i6dA1 LYS 77 H 0.15 0.07 0.14 -0.55 8.42 8.23 1i6dA1 LYS 77 HA 0.07 0.15 0.52 -0.75 4.32 4.31 1i6dA1 LYS 77 HB2 0.07 0.04 0.18 -0.04 1.87 2.12 1i6dA1 LYS 77 HB3 0.08 0.01 0.12 -0.04 1.79 1.95 1i6dA1 LYS 77 HG2 0.18 -0.17 0.14 -0.04 1.46 1.57 1i6dA1 LYS 77 HG3 0.17 0.06 -0.05 -0.04 1.46 1.60 1i6dA1 LYS 77 HD2 0.05 -0.03 0.05 -0.04 1.69 1.72 1i6dA1 LYS 77 HD3 0.13 0.06 0.10 -0.04 1.68 1.92 1i6dA1 LYS 77 HE2 -0.10 0.08 0.07 -0.04 2.99 3.01 1i6dA1 LYS 77 HE3 0.18 0.08 0.05 -0.04 2.99 3.26 1i6dA1 MET 78 H 0.13 0.07 -0.66 -0.55 8.47 7.46 1i6dA1 MET 78 HA 0.07 0.10 0.52 -0.75 4.52 4.46 1i6dA1 MET 78 HB2 0.17 -0.02 -0.01 -0.04 2.15 2.25 1i6dA1 MET 78 HB3 0.12 -0.00 0.06 -0.04 2.03 2.16 1i6dA1 MET 78 HG2 0.05 -0.01 -0.16 -0.04 2.63 2.47 1i6dA1 MET 78 HG3 0.08 0.04 -0.18 -0.04 2.56 2.46 1i6dA1 MET 78 HE3 -0.25 0.00 -0.11 -0.04 2.10 1.70 1i6dA1 ALA 79 H 0.05 0.26 0.12 -0.55 8.40 8.29 1i6dA1 ALA 79 HA 0.03 0.11 0.54 -0.75 4.34 4.26 1i6dA1 ALA 79 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 1i6dA1 PHE 80 H 0.07 0.52 -0.02 -0.55 8.34 8.36 1i6dA1 PHE 80 HA -0.05 0.09 0.71 -0.75 4.62 4.61 1i6dA1 PHE 80 HB2 -0.06 0.02 -0.27 -0.04 3.15 2.80 1i6dA1 PHE 80 HB3 -0.12 0.01 -0.08 -0.04 3.06 2.83 1i6dA1 PHE 80 HD2 -0.11 0.07 -0.11 -0.04 7.28 7.08 1i6dA1 PHE 80 HE2 -0.08 0.06 -0.08 -0.04 7.38 7.23 1i6dA1 PHE 80 HZ -0.07 0.01 -0.17 -0.04 7.32 7.05 1i6dA1 ALA 81 H -0.59 0.12 0.10 -0.55 8.40 7.48 1i6dA1 ALA 81 HA -0.20 0.07 0.56 -0.75 4.34 4.02 1i6dA1 ALA 81 HB3 -0.24 0.00 0.11 -0.04 1.41 1.25 1i6dA1 GLY 82 H -0.89 0.01 0.08 -0.55 8.43 7.08 1i6dA1 GLY 82 HA2 -0.07 0.19 0.26 -0.51 4.01 3.88 1i6dA1 GLY 82 HA3 -0.13 0.24 0.41 -0.51 4.01 4.01 1i6dA1 LEU 83 H 0.11 0.87 0.28 -0.55 8.37 9.09 1i6dA1 LEU 83 HA 0.05 0.08 0.80 -0.75 4.35 4.54 1i6dA1 LEU 83 HB2 0.08 0.07 0.05 -0.04 1.64 1.81 1i6dA1 LEU 83 HB3 0.06 -0.11 -0.02 -0.04 1.64 1.53 1i6dA1 LEU 83 HG 0.29 0.04 -0.08 -0.04 1.64 1.85 1i6dA1 LEU 83 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 1i6dA1 LEU 83 HD23 0.13 0.00 -0.01 -0.04 0.89 0.97 1i6dA1 PRO 84 HA -0.00 0.15 0.34 -0.51 4.44 4.42 1i6dA1 PRO 84 HB2 -0.01 -0.01 0.02 -0.04 2.28 2.23 1i6dA1 PRO 84 HB3 -0.02 0.08 0.05 -0.04 2.02 2.08 1i6dA1 PRO 84 HG2 -0.01 -0.07 0.11 -0.04 2.03 2.02 1i6dA1 PRO 84 HG3 -0.03 0.06 0.06 -0.04 2.03 2.09 1i6dA1 PRO 84 HD2 -0.00 0.06 0.23 -0.04 3.68 3.92 1i6dA1 PRO 84 HD3 -0.04 0.32 -0.05 -0.04 3.65 3.84 1i6dA1 LYS 85 H 0.01 0.12 -0.08 -0.55 8.42 7.91 1i6dA1 LYS 85 HA 0.01 0.10 0.58 -0.75 4.32 4.25 1i6dA1 LYS 85 HB2 0.01 -0.03 0.12 -0.04 1.87 1.94 1i6dA1 LYS 85 HB3 0.01 -0.12 0.03 -0.04 1.79 1.68 1i6dA1 LYS 85 HG2 0.00 0.05 0.03 -0.04 1.46 1.50 1i6dA1 LYS 85 HG3 0.00 0.03 0.03 -0.04 1.46 1.49 1i6dA1 LYS 85 HD2 0.00 0.00 0.03 -0.04 1.69 1.69 1i6dA1 LYS 85 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 1i6dA1 LYS 85 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 1i6dA1 LYS 85 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1i6dA1 ILE 86 H 0.01 0.20 0.19 -0.55 8.25 8.11 1i6dA1 ILE 86 HA 0.02 0.13 0.50 -0.75 4.18 4.08 1i6dA1 ILE 86 HB 0.02 0.10 0.15 -0.04 1.89 2.11 1i6dA1 ILE 86 HG12 0.02 0.03 0.00 -0.04 1.49 1.50 1i6dA1 ILE 86 HG13 0.02 0.01 -0.11 -0.04 1.21 1.10 1i6dA1 ILE 86 HG23 0.01 0.01 0.06 -0.04 0.93 0.97 1i6dA1 ILE 86 HD13 0.03 0.00 0.02 -0.04 0.88 0.89 1i6dA1 GLU 87 H 0.01 0.09 -0.13 -0.55 8.60 8.03 1i6dA1 GLU 87 HA 0.02 0.17 0.42 -0.75 4.29 4.15 1i6dA1 GLU 87 HB2 0.01 -0.04 0.07 -0.04 2.09 2.09 1i6dA1 GLU 87 HB3 0.01 0.06 0.04 -0.04 1.99 2.06 1i6dA1 GLU 87 HG2 0.01 -0.07 0.07 -0.04 2.34 2.31 1i6dA1 GLU 87 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 1i6dA1 ASP 88 H 0.02 0.09 -0.22 -0.55 8.40 7.74 1i6dA1 ASP 88 HA 0.02 0.03 0.46 -0.75 4.63 4.38 1i6dA1 ASP 88 HB2 0.02 0.09 0.08 -0.04 2.71 2.87 1i6dA1 ASP 88 HB3 0.03 0.05 0.01 -0.04 2.70 2.74 1i6dA1 ARG 89 H 0.03 0.37 -0.21 -0.55 8.46 8.10 1i6dA1 ARG 89 HA 0.03 0.03 0.49 -0.75 4.34 4.13 1i6dA1 ARG 89 HB2 0.03 0.04 0.13 -0.04 1.90 2.06 1i6dA1 ARG 89 HB3 0.04 -0.05 0.00 -0.04 1.80 1.75 1i6dA1 ARG 89 HG2 0.04 -0.07 -0.05 -0.04 1.67 1.55 1i6dA1 ARG 89 HG3 0.03 0.16 -0.09 -0.04 1.67 1.73 1i6dA1 ARG 89 HD2 0.05 -0.04 0.02 -0.04 3.22 3.21 1i6dA1 ARG 89 HD3 0.04 0.17 -0.11 -0.04 3.22 3.28 1i6dA1 ALA 90 H 0.03 0.68 -0.02 -0.55 8.40 8.54 1i6dA1 ALA 90 HA 0.03 -0.05 0.42 -0.75 4.34 3.99 1i6dA1 ALA 90 HB3 0.02 0.00 -0.04 -0.04 1.41 1.36 1i6dA1 ASN 91 H 0.03 0.56 -0.08 -0.55 8.53 8.49 1i6dA1 ASN 91 HA 0.03 -0.11 0.62 -0.75 4.76 4.55 1i6dA1 ASN 91 HB2 0.02 0.08 0.15 -0.04 2.88 3.09 1i6dA1 ASN 91 HB3 0.01 -0.13 -0.13 -0.04 2.79 2.50 1i6dA1 ASN 91 HD21 0.02 0.40 0.17 -0.04 7.03 7.58 1i6dA1 ASN 91 HD22 0.01 -0.11 0.01 -0.04 7.74 7.62 1i6dA1 LEU 92 H 0.04 0.60 -0.06 -0.55 8.37 8.41 1i6dA1 LEU 92 HA 0.13 -0.01 0.50 -0.75 4.35 4.21 1i6dA1 LEU 92 HB2 0.04 0.10 0.15 -0.04 1.64 1.89 1i6dA1 LEU 92 HB3 0.04 0.06 0.10 -0.04 1.64 1.80 1i6dA1 LEU 92 HG 0.14 0.02 -0.01 -0.04 1.64 1.75 1i6dA1 LEU 92 HD13 -0.07 0.00 -0.14 -0.04 0.93 0.68 1i6dA1 LEU 92 HD23 0.18 -0.02 -0.09 -0.04 0.89 0.91 1i6dA1 ILE 93 H 0.05 0.65 -0.10 -0.55 8.25 8.31 1i6dA1 ILE 93 HA 0.04 0.00 0.44 -0.75 4.18 3.91 1i6dA1 ILE 93 HB 0.04 0.13 0.10 -0.04 1.89 2.11 1i6dA1 ILE 93 HG12 0.03 -0.05 -0.06 -0.04 1.49 1.37 1i6dA1 ILE 93 HG13 0.03 0.03 -0.02 -0.04 1.21 1.21 1i6dA1 ILE 93 HG23 0.04 -0.02 -0.07 -0.04 0.93 0.83 1i6dA1 ILE 93 HD13 0.05 0.00 -0.15 -0.04 0.88 0.74 1i6dA1 ALA 94 H 0.05 0.50 -0.25 -0.55 8.40 8.15 1i6dA1 ALA 94 HA 0.03 0.02 0.51 -0.75 4.34 4.14 1i6dA1 ALA 94 HB3 0.04 0.05 -0.07 -0.04 1.41 1.39 1i6dA1 TYR 95 H 0.14 0.46 -0.21 -0.55 8.29 8.14 1i6dA1 TYR 95 HA -0.04 -0.01 0.64 -0.75 4.56 4.40 1i6dA1 TYR 95 HB2 -0.02 -0.05 0.13 -0.04 3.06 3.09 1i6dA1 TYR 95 HB3 -0.00 0.16 0.10 -0.04 2.98 3.19 1i6dA1 TYR 95 HD2 -0.09 0.01 -0.06 -0.04 7.15 6.97 1i6dA1 TYR 95 HE2 -0.63 -0.01 -0.03 -0.04 6.85 6.14 1i6dA1 LEU 96 H 0.06 0.65 -0.00 -0.55 8.37 8.53 1i6dA1 LEU 96 HA -0.16 0.09 0.56 -0.75 4.35 4.09 1i6dA1 LEU 96 HB2 -0.01 0.04 0.10 -0.04 1.64 1.73 1i6dA1 LEU 96 HB3 -0.04 -0.05 0.05 -0.04 1.64 1.55 1i6dA1 LEU 96 HG 0.08 0.16 -0.06 -0.04 1.64 1.78 1i6dA1 LEU 96 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.72 1i6dA1 LEU 96 HD23 0.07 0.01 -0.03 -0.04 0.89 0.90 1i6dA1 GLU 97 H -0.02 0.56 -0.16 -0.55 8.60 8.43 1i6dA1 GLU 97 HA -0.03 0.03 0.55 -0.75 4.29 4.09 1i6dA1 GLU 97 HB2 -0.00 0.09 0.16 -0.04 2.09 2.30 1i6dA1 GLU 97 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 1i6dA1 GLU 97 HG2 0.00 -0.04 0.02 -0.04 2.34 2.29 1i6dA1 GLU 97 HG3 0.01 0.09 0.01 -0.04 2.34 2.42 1i6dA1 GLY 98 H -0.07 0.39 -0.17 -0.55 8.43 8.04 1i6dA1 GLY 98 HA2 -0.06 0.03 0.63 -0.51 4.01 4.09 1i6dA1 GLY 98 HA3 -0.11 -0.02 0.33 -0.51 4.01 3.70 1i6dA1 GLN 99 H -0.29 0.54 -0.14 -0.55 8.47 8.04 1i6dA1 GLN 99 HA -0.18 0.09 0.68 -0.75 4.36 4.19 1i6dA1 GLN 99 HB2 -0.39 0.07 0.22 -0.04 2.15 2.01 1i6dA1 GLN 99 HB3 -0.26 -0.10 0.19 -0.04 2.02 1.81 1i6dA1 GLN 99 HG2 -0.98 0.06 -0.01 -0.04 2.40 1.43 1i6dA1 GLN 99 HG3 -0.89 -0.06 -0.03 -0.04 2.39 1.36 1i6dA1 GLN 99 HE21 -0.25 0.04 -0.25 -0.04 6.97 6.47 1i6dA1 GLN 99 HE22 -0.14 -0.02 -0.04 -0.04 7.69 7.45 1i6dA1 GLN 100 H -0.09 0.43 -0.64 -0.55 8.47 7.63 1i6dA1 GLN 100 HA -0.04 0.00 0.72 -0.75 4.36 4.28 1i6dA1 GLN 100 HB2 -0.05 0.14 -0.06 -0.04 2.15 2.14 1i6dA1 GLN 100 HB3 -0.03 0.11 0.05 -0.04 2.02 2.10 1i6dA1 GLN 100 HG2 -0.01 -0.03 0.05 -0.04 2.40 2.37 1i6dA1 GLN 100 HG3 -0.01 -0.05 0.07 -0.04 2.39 2.35 1i6dA1 GLN 100 HE21 0.01 0.38 0.04 -0.04 6.97 7.37 1i6dA1 GLN 100 HE22 0.01 -0.12 -0.03 -0.04 7.69 7.50