============================================================================= 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 14.726 8.186 -9.520 -99.200 -91.000 HIS 18 0.900 19.591 12.427 -6.254 -99.200 -91.000 HIS 29 0.900 26.191 5.773 -8.503 -99.200 -91.000 PHE 44 1.000 27.173 14.900 -5.637 -99.200 -91.000 TYR 46 0.840 28.032 12.365 -1.379 -99.200 -91.000 HIS 53 0.900 22.896 11.808 9.080 -99.200 -91.000 TRP 57 1.040 21.642 7.879 2.533 -99.200 -91.000 TRP6 57 1.020 20.410 9.359 3.885 -99.200 -91.000 PHE 65 1.000 18.420 13.532 3.012 -99.200 -91.000 PHE 80 1.000 12.010 16.413 -2.898 -99.200 -91.000 TYR 95 0.840 11.960 2.969 -9.663 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6eA5 MET 1 HA 0.02 0.01 0.16 -0.75 4.52 3.96 1i6eA5 MET 1 HB2 0.01 -0.07 0.06 -0.04 2.15 2.11 1i6eA5 MET 1 HB3 0.01 0.07 -0.05 -0.04 2.03 2.02 1i6eA5 MET 1 HG2 0.01 -0.05 0.02 -0.04 2.63 2.57 1i6eA5 MET 1 HG3 0.01 0.04 0.00 -0.04 2.56 2.57 1i6eA5 MET 1 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.00 1i6eA5 ALA 2 H 0.02 0.11 -0.02 -0.55 8.40 7.96 1i6eA5 ALA 2 HA 0.03 0.17 0.34 -0.75 4.34 4.12 1i6eA5 ALA 2 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 1i6eA5 ASP 3 H 0.02 0.17 -0.00 -0.55 8.40 8.04 1i6eA5 ASP 3 HA 0.02 0.27 0.88 -0.75 4.63 5.05 1i6eA5 ASP 3 HB2 0.01 0.06 -0.00 -0.04 2.71 2.74 1i6eA5 ASP 3 HB3 0.01 -0.02 0.18 -0.04 2.70 2.83 1i6eA5 PRO 4 HA 0.12 0.16 0.41 -0.51 4.44 4.61 1i6eA5 PRO 4 HB2 0.16 0.07 -0.01 -0.04 2.28 2.46 1i6eA5 PRO 4 HB3 0.11 0.13 -0.31 -0.04 2.02 1.90 1i6eA5 PRO 4 HG2 0.05 0.02 0.06 -0.04 2.03 2.12 1i6eA5 PRO 4 HG3 0.04 0.14 -0.00 -0.04 2.03 2.17 1i6eA5 PRO 4 HD2 0.03 0.09 0.24 -0.04 3.68 4.00 1i6eA5 PRO 4 HD3 0.03 0.29 -0.03 -0.04 3.65 3.91 1i6eA5 ALA 5 H 0.02 0.12 -0.17 -0.55 8.40 7.82 1i6eA5 ALA 5 HA -0.05 0.14 0.60 -0.75 4.34 4.28 1i6eA5 ALA 5 HB3 -0.01 0.03 0.07 -0.04 1.41 1.47 1i6eA5 ALA 6 H -0.02 0.08 -0.14 -0.55 8.40 7.78 1i6eA5 ALA 6 HA -0.04 0.07 0.57 -0.75 4.34 4.19 1i6eA5 ALA 6 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 1i6eA5 GLY 7 H -0.02 0.38 -0.22 -0.55 8.43 8.03 1i6eA5 GLY 7 HA2 -0.01 -0.00 0.27 -0.51 4.01 3.76 1i6eA5 GLY 7 HA3 0.02 0.21 0.03 -0.51 4.01 3.77 1i6eA5 GLU 8 H -0.38 0.41 -0.26 -0.55 8.60 7.82 1i6eA5 GLU 8 HA -1.07 0.04 0.53 -0.75 4.29 3.04 1i6eA5 GLU 8 HB2 -0.59 0.09 0.18 -0.04 2.09 1.74 1i6eA5 GLU 8 HB3 -0.24 0.12 0.18 -0.04 1.99 2.01 1i6eA5 GLU 8 HG2 -0.29 -0.01 0.04 -0.04 2.34 2.04 1i6eA5 GLU 8 HG3 -0.10 -0.01 0.02 -0.04 2.34 2.21 1i6eA5 LYS 9 H -0.13 0.35 -0.10 -0.55 8.42 7.98 1i6eA5 LYS 9 HA -0.04 0.06 0.57 -0.75 4.32 4.15 1i6eA5 LYS 9 HB2 -0.02 -0.01 0.08 -0.04 1.87 1.88 1i6eA5 LYS 9 HB3 -0.04 0.00 0.12 -0.04 1.79 1.83 1i6eA5 LYS 9 HG2 -0.05 0.06 0.21 -0.04 1.46 1.64 1i6eA5 LYS 9 HG3 -0.03 0.03 0.01 -0.04 1.46 1.43 1i6eA5 LYS 9 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.63 1i6eA5 LYS 9 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 1i6eA5 LYS 9 HE2 -0.02 -0.07 0.04 -0.04 2.99 2.90 1i6eA5 LYS 9 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 1i6eA5 VAL 10 H -0.05 0.44 -0.15 -0.55 8.24 7.94 1i6eA5 VAL 10 HA -0.01 0.03 0.55 -0.75 4.13 3.95 1i6eA5 VAL 10 HB 0.01 0.07 0.15 -0.04 2.12 2.31 1i6eA5 VAL 10 HG13 0.02 0.02 -0.03 -0.04 0.97 0.94 1i6eA5 VAL 10 HG23 0.00 0.02 0.04 -0.04 0.95 0.96 1i6eA5 PHE 11 H 0.04 0.57 -0.15 -0.55 8.34 8.24 1i6eA5 PHE 11 HA -0.04 -0.01 0.53 -0.75 4.62 4.34 1i6eA5 PHE 11 HB2 0.01 0.11 0.15 -0.04 3.15 3.37 1i6eA5 PHE 11 HB3 -0.10 0.15 0.14 -0.04 3.06 3.21 1i6eA5 PHE 11 HD2 0.05 0.04 -0.08 -0.04 7.28 7.26 1i6eA5 PHE 11 HE2 -0.03 0.04 -0.09 -0.04 7.38 7.25 1i6eA5 PHE 11 HZ -0.01 -0.03 -0.34 -0.04 7.32 6.90 1i6eA5 GLY 12 H 0.01 0.35 -0.46 -0.55 8.43 7.79 1i6eA5 GLY 12 HA2 -0.00 -0.01 0.52 -0.51 4.01 4.00 1i6eA5 GLY 12 HA3 -0.01 0.12 0.31 -0.51 4.01 3.92 1i6eA5 LYS 13 H -0.07 0.38 -0.25 -0.55 8.42 7.94 1i6eA5 LYS 13 HA -0.01 0.05 0.58 -0.75 4.32 4.19 1i6eA5 LYS 13 HB2 -0.04 0.18 0.13 -0.04 1.87 2.09 1i6eA5 LYS 13 HB3 0.14 -0.03 0.03 -0.04 1.79 1.88 1i6eA5 LYS 13 HG2 0.07 -0.03 0.07 -0.04 1.46 1.52 1i6eA5 LYS 13 HG3 0.02 -0.02 0.08 -0.04 1.46 1.50 1i6eA5 LYS 13 HD2 0.05 0.06 0.09 -0.04 1.69 1.85 1i6eA5 LYS 13 HD3 0.15 -0.00 0.03 -0.04 1.68 1.82 1i6eA5 LYS 13 HE2 0.03 -0.01 0.04 -0.04 2.99 3.01 1i6eA5 LYS 13 HE3 0.02 -0.00 0.03 -0.04 2.99 3.00 1i6eA5 CYS 14 H -0.35 0.25 -0.26 -0.55 8.50 7.59 1i6eA5 CYS 14 HA -0.31 0.07 0.66 -0.75 4.58 4.24 1i6eA5 CYS 14 HB2 -1.57 0.10 0.10 -0.04 2.97 1.55 1i6eA5 CYS 14 HB3 -0.61 -0.05 0.06 -0.04 2.97 2.33 1i6eA5 LYS 15 H -0.40 0.61 0.09 -0.55 8.42 8.17 1i6eA5 LYS 15 HA -0.01 0.20 0.41 -0.75 4.32 4.16 1i6eA5 LYS 15 HB2 -0.01 0.10 0.14 -0.04 1.87 2.06 1i6eA5 LYS 15 HB3 0.05 -0.03 0.00 -0.04 1.79 1.77 1i6eA5 LYS 15 HG2 0.34 -0.02 0.02 -0.04 1.46 1.76 1i6eA5 LYS 15 HG3 0.18 0.10 -0.17 -0.04 1.46 1.52 1i6eA5 LYS 15 HD2 0.11 -0.02 -0.01 -0.04 1.69 1.73 1i6eA5 LYS 15 HD3 0.20 -0.04 -0.04 -0.04 1.68 1.76 1i6eA5 LYS 15 HE2 0.07 -0.03 -0.02 -0.04 2.99 2.97 1i6eA5 LYS 15 HE3 0.09 0.01 -0.04 -0.04 2.99 3.01 1i6eA5 ALA 16 H -0.06 0.22 -0.36 -0.55 8.40 7.65 1i6eA5 ALA 16 HA -0.01 0.03 0.51 -0.75 4.34 4.12 1i6eA5 ALA 16 HB3 -0.01 0.02 0.06 -0.04 1.41 1.43 1i6eA5 CYS 17 H -0.05 0.37 -0.25 -0.55 8.50 8.02 1i6eA5 CYS 17 HA -0.06 0.08 0.87 -0.75 4.58 4.73 1i6eA5 CYS 17 HB2 -0.16 0.07 0.07 -0.04 2.97 2.91 1i6eA5 CYS 17 HB3 -0.22 -0.11 0.03 -0.04 2.97 2.63 1i6eA5 HIS 18 H 0.03 0.55 0.19 -0.55 8.41 8.64 1i6eA5 HIS 18 HA -0.02 0.16 0.61 -0.75 4.63 4.63 1i6eA5 HIS 18 HB2 -0.16 -0.00 -0.02 -0.04 3.26 3.04 1i6eA5 HIS 18 HB3 0.06 -0.01 -0.07 -0.04 3.20 3.14 1i6eA5 HIS 18 HD2 -0.24 0.03 0.01 -0.04 6.97 6.72 1i6eA5 HIS 18 HE1 -0.17 -0.03 -0.07 -0.04 7.75 7.43 1i6eA5 LYS 19 H 0.19 0.29 0.10 -0.55 8.42 8.44 1i6eA5 LYS 19 HA 0.18 0.17 0.75 -0.75 4.32 4.67 1i6eA5 LYS 19 HB2 0.10 0.26 0.01 -0.04 1.87 2.20 1i6eA5 LYS 19 HB3 0.07 -0.16 -0.03 -0.04 1.79 1.64 1i6eA5 LYS 19 HG2 0.08 0.05 -0.19 -0.04 1.46 1.35 1i6eA5 LYS 19 HG3 0.08 0.02 -0.41 -0.04 1.46 1.10 1i6eA5 LYS 19 HD2 0.06 0.03 -0.59 -0.04 1.69 1.16 1i6eA5 LYS 19 HD3 0.05 -0.06 -0.20 -0.04 1.68 1.42 1i6eA5 LYS 19 HE2 0.04 -0.02 -0.13 -0.04 2.99 2.84 1i6eA5 LYS 19 HE3 0.04 -0.02 -0.19 -0.04 2.99 2.79 1i6eA5 LEU 20 H 0.08 0.24 0.13 -0.55 8.37 8.28 1i6eA5 LEU 20 HA -0.02 0.07 0.78 -0.75 4.35 4.43 1i6eA5 LEU 20 HB2 -0.08 0.04 0.06 -0.04 1.64 1.61 1i6eA5 LEU 20 HB3 -0.16 0.04 0.13 -0.04 1.64 1.61 1i6eA5 LEU 20 HG -0.32 -0.01 -0.21 -0.04 1.64 1.05 1i6eA5 LEU 20 HD13 -0.64 0.02 -0.05 -0.04 0.93 0.22 1i6eA5 LEU 20 HD23 -0.42 -0.01 -0.17 -0.04 0.89 0.26 1i6eA5 ASP 21 H 0.01 0.08 -0.11 -0.55 8.40 7.82 1i6eA5 ASP 21 HA -0.04 0.24 0.73 -0.75 4.63 4.79 1i6eA5 ASP 21 HB2 -0.01 -0.02 0.07 -0.04 2.71 2.72 1i6eA5 ASP 21 HB3 -0.02 0.06 0.15 -0.04 2.70 2.85 1i6eA5 GLY 22 H -0.10 0.12 -0.39 -0.55 8.43 7.51 1i6eA5 GLY 22 HA2 -0.72 0.07 0.24 -0.51 4.01 3.08 1i6eA5 GLY 22 HA3 -0.26 0.11 0.46 -0.51 4.01 3.81 1i6eA5 ASN 23 H -0.04 -0.05 -0.24 -0.55 8.53 7.65 1i6eA5 ASN 23 HA 0.01 0.19 0.72 -0.75 4.76 4.93 1i6eA5 ASN 23 HB2 0.03 -0.13 -0.15 -0.04 2.88 2.59 1i6eA5 ASN 23 HB3 0.03 0.12 -0.12 -0.04 2.79 2.78 1i6eA5 ASN 23 HD21 -0.02 0.09 -0.23 -0.04 7.03 6.84 1i6eA5 ASN 23 HD22 -0.02 0.06 -0.13 -0.04 7.74 7.61 1i6eA5 ASP 24 H 0.08 0.17 0.10 -0.55 8.40 8.21 1i6eA5 ASP 24 HA 0.13 0.08 0.70 -0.75 4.63 4.78 1i6eA5 ASP 24 HB2 0.12 0.02 0.04 -0.04 2.71 2.85 1i6eA5 ASP 24 HB3 0.26 0.11 -0.08 -0.04 2.70 2.95 1i6eA5 GLY 25 H 0.07 0.52 0.08 -0.55 8.43 8.56 1i6eA5 GLY 25 HA2 0.05 0.12 0.67 -0.51 4.01 4.34 1i6eA5 GLY 25 HA3 0.03 0.02 0.37 -0.51 4.01 3.92 1i6eA5 VAL 26 H -0.01 0.32 0.27 -0.55 8.24 8.28 1i6eA5 VAL 26 HA 0.05 0.11 0.81 -0.75 4.13 4.35 1i6eA5 VAL 26 HB -0.06 -0.02 0.27 -0.04 2.12 2.27 1i6eA5 VAL 26 HG13 -0.01 -0.01 0.01 -0.04 0.97 0.92 1i6eA5 VAL 26 HG23 -0.00 0.00 0.10 -0.04 0.95 1.01 1i6eA5 GLY 27 H -0.20 0.43 0.08 -0.55 8.43 8.19 1i6eA5 GLY 27 HA2 -0.50 0.15 0.68 -0.51 4.01 3.83 1i6eA5 GLY 27 HA3 -0.95 -0.01 0.22 -0.51 4.01 2.76 1i6eA5 PRO 28 HA -0.20 0.05 0.46 -0.51 4.44 4.24 1i6eA5 PRO 28 HB2 -0.16 0.11 -0.03 -0.04 2.28 2.16 1i6eA5 PRO 28 HB3 -0.61 -0.00 0.04 -0.04 2.02 1.40 1i6eA5 PRO 28 HG2 -0.07 0.07 -0.10 -0.04 2.03 1.89 1i6eA5 PRO 28 HG3 -0.18 -0.00 -0.01 -0.04 2.03 1.79 1i6eA5 PRO 28 HD2 -0.42 0.08 0.13 -0.04 3.68 3.43 1i6eA5 PRO 28 HD3 -1.72 0.15 0.07 -0.04 3.65 2.11 1i6eA5 HIS 29 H 0.09 0.05 -0.01 -0.55 8.41 8.00 1i6eA5 HIS 29 HA 0.07 0.14 0.67 -0.75 4.63 4.76 1i6eA5 HIS 29 HB2 0.02 -0.12 0.06 -0.04 3.26 3.18 1i6eA5 HIS 29 HB3 0.04 0.10 -0.03 -0.04 3.20 3.26 1i6eA5 HIS 29 HD2 0.01 0.15 -0.09 -0.04 6.97 7.00 1i6eA5 HIS 29 HE1 0.05 0.01 -0.06 -0.04 7.75 7.70 1i6eA5 LEU 30 H 0.13 0.40 0.22 -0.55 8.37 8.57 1i6eA5 LEU 30 HA -0.06 0.15 0.54 -0.75 4.35 4.22 1i6eA5 LEU 30 HB2 0.13 -0.01 -0.02 -0.04 1.64 1.71 1i6eA5 LEU 30 HB3 -0.02 -0.03 0.07 -0.04 1.64 1.62 1i6eA5 LEU 30 HG -0.36 0.10 -0.15 -0.04 1.64 1.19 1i6eA5 LEU 30 HD13 -0.55 -0.01 -0.07 -0.04 0.93 0.26 1i6eA5 LEU 30 HD23 -0.31 0.00 -0.12 -0.04 0.89 0.42 1i6eA5 ASN 31 H 0.09 0.04 -0.14 -0.55 8.53 7.97 1i6eA5 ASN 31 HA -0.08 0.26 0.68 -0.75 4.76 4.86 1i6eA5 ASN 31 HB2 -0.04 -0.00 -0.04 -0.04 2.88 2.76 1i6eA5 ASN 31 HB3 -0.07 0.05 0.16 -0.04 2.79 2.89 1i6eA5 ASN 31 HD21 -0.01 0.05 -0.09 -0.04 7.03 6.94 1i6eA5 ASN 31 HD22 -0.14 -0.07 -0.04 -0.04 7.74 7.44 1i6eA5 GLY 32 H -0.05 0.76 0.42 -0.55 8.43 9.02 1i6eA5 GLY 32 HA2 -0.00 0.02 0.35 -0.51 4.01 3.86 1i6eA5 GLY 32 HA3 0.03 0.06 0.58 -0.51 4.01 4.18 1i6eA5 VAL 33 H -0.03 0.30 0.05 -0.55 8.24 8.02 1i6eA5 VAL 33 HA 0.03 0.15 0.70 -0.75 4.13 4.26 1i6eA5 VAL 33 HB -0.08 0.06 -0.03 -0.04 2.12 2.04 1i6eA5 VAL 33 HG13 -0.08 0.02 0.01 -0.04 0.97 0.88 1i6eA5 VAL 33 HG23 -0.15 -0.02 -0.03 -0.04 0.95 0.70 1i6eA5 VAL 34 H 0.00 0.17 -0.01 -0.55 8.24 7.85 1i6eA5 VAL 34 HA 0.09 0.22 0.41 -0.75 4.13 4.10 1i6eA5 VAL 34 HB 0.01 0.05 0.09 -0.04 2.12 2.23 1i6eA5 VAL 34 HG13 0.04 -0.02 -0.06 -0.04 0.97 0.89 1i6eA5 VAL 34 HG23 0.01 0.02 -0.13 -0.04 0.95 0.80 1i6eA5 GLY 35 H 0.10 0.65 0.19 -0.55 8.43 8.83 1i6eA5 GLY 35 HA2 0.03 -0.10 0.19 -0.51 4.01 3.62 1i6eA5 GLY 35 HA3 0.02 0.14 0.63 -0.51 4.01 4.29 1i6eA5 ARG 36 H 0.09 0.50 -0.28 -0.55 8.46 8.22 1i6eA5 ARG 36 HA 0.02 0.04 0.54 -0.75 4.34 4.19 1i6eA5 ARG 36 HB2 0.05 0.19 0.05 -0.04 1.90 2.15 1i6eA5 ARG 36 HB3 0.11 -0.00 0.15 -0.04 1.80 2.02 1i6eA5 ARG 36 HG2 0.05 0.02 -0.07 -0.04 1.67 1.63 1i6eA5 ARG 36 HG3 0.03 -0.07 0.09 -0.04 1.67 1.68 1i6eA5 ARG 36 HD2 -0.00 0.07 -0.07 -0.04 3.22 3.17 1i6eA5 ARG 36 HD3 0.01 0.21 0.03 -0.04 3.22 3.42 1i6eA5 THR 37 H -0.01 0.12 0.14 -0.55 8.28 7.98 1i6eA5 THR 37 HA -0.13 0.19 0.45 -0.75 4.39 4.15 1i6eA5 THR 37 HB -0.05 -0.05 -0.01 -0.04 4.32 4.17 1i6eA5 THR 37 HG23 -0.10 0.07 -0.09 -0.04 1.22 1.06 1i6eA5 VAL 38 H -0.31 0.51 -0.01 -0.55 8.24 7.88 1i6eA5 VAL 38 HA -0.37 -0.03 0.52 -0.75 4.13 3.49 1i6eA5 VAL 38 HB -0.31 -0.00 -0.08 -0.04 2.12 1.69 1i6eA5 VAL 38 HG13 -0.28 0.04 -0.07 -0.04 0.97 0.62 1i6eA5 VAL 38 HG23 -1.29 -0.01 -0.29 -0.04 0.95 -0.69 1i6eA5 ALA 39 H -0.15 0.07 0.11 -0.55 8.40 7.88 1i6eA5 ALA 39 HA -1.57 -0.07 0.26 -0.75 4.34 2.21 1i6eA5 ALA 39 HB3 -0.34 0.04 0.01 -0.04 1.41 1.08 1i6eA5 GLY 40 H -0.17 0.13 -0.04 -0.55 8.43 7.80 1i6eA5 GLY 40 HA2 -0.02 0.16 0.46 -0.51 4.01 4.10 1i6eA5 GLY 40 HA3 -0.01 0.10 0.19 -0.51 4.01 3.78 1i6eA5 VAL 41 H 0.30 0.10 -0.12 -0.55 8.24 7.98 1i6eA5 VAL 41 HA 0.09 0.19 0.78 -0.75 4.13 4.44 1i6eA5 VAL 41 HB 0.22 -0.05 0.11 -0.04 2.12 2.36 1i6eA5 VAL 41 HG13 0.18 -0.05 -0.16 -0.04 0.97 0.90 1i6eA5 VAL 41 HG23 -0.29 0.02 -0.08 -0.04 0.95 0.56 1i6eA5 ASP 42 H 0.12 0.25 -0.04 -0.55 8.40 8.18 1i6eA5 ASP 42 HA 0.12 0.09 0.44 -0.75 4.63 4.53 1i6eA5 ASP 42 HB2 0.07 0.04 0.05 -0.04 2.71 2.83 1i6eA5 ASP 42 HB3 0.08 0.01 0.17 -0.04 2.70 2.92 1i6eA5 GLY 43 H 0.13 0.35 0.19 -0.55 8.43 8.56 1i6eA5 GLY 43 HA2 0.06 0.03 0.47 -0.51 4.01 4.06 1i6eA5 GLY 43 HA3 0.11 0.07 0.01 -0.51 4.01 3.69 1i6eA5 PHE 44 H 0.19 0.33 0.02 -0.55 8.34 8.33 1i6eA5 PHE 44 HA -0.11 0.12 0.65 -0.75 4.62 4.53 1i6eA5 PHE 44 HB2 -0.13 -0.07 0.01 -0.04 3.15 2.92 1i6eA5 PHE 44 HB3 -0.49 -0.01 0.05 -0.04 3.06 2.57 1i6eA5 PHE 44 HD2 -0.83 -0.07 -0.32 -0.04 7.28 6.02 1i6eA5 PHE 44 HE2 -0.18 0.05 -0.23 -0.04 7.38 6.97 1i6eA5 PHE 44 HZ -0.13 0.15 0.05 -0.04 7.32 7.35 1i6eA5 ASN 45 H -0.70 0.18 0.11 -0.55 8.53 7.57 1i6eA5 ASN 45 HA -0.08 0.08 0.65 -0.75 4.76 4.66 1i6eA5 ASN 45 HB2 -0.13 0.03 0.05 -0.04 2.88 2.79 1i6eA5 ASN 45 HB3 -0.16 0.02 0.07 -0.04 2.79 2.69 1i6eA5 ASN 45 HD21 -0.25 0.03 0.09 -0.04 7.03 6.86 1i6eA5 ASN 45 HD22 -0.28 0.02 0.07 -0.04 7.74 7.51 1i6eA5 TYR 46 H 0.20 0.22 0.14 -0.55 8.29 8.30 1i6eA5 TYR 46 HA 0.26 0.08 0.57 -0.75 4.56 4.71 1i6eA5 TYR 46 HB2 0.11 0.06 0.05 -0.04 3.06 3.25 1i6eA5 TYR 46 HB3 0.14 -0.04 0.01 -0.04 2.98 3.04 1i6eA5 TYR 46 HD2 0.17 0.05 0.01 -0.04 7.15 7.34 1i6eA5 TYR 46 HE2 0.07 0.08 -0.03 -0.04 6.85 6.94 1i6eA5 SER 47 H 0.28 0.05 0.17 -0.55 8.46 8.41 1i6eA5 SER 47 HA 0.10 0.14 0.53 -0.75 4.49 4.51 1i6eA5 SER 47 HB2 0.14 -0.05 0.24 -0.04 3.95 4.23 1i6eA5 SER 47 HB3 0.15 -0.12 0.14 -0.04 3.93 4.06 1i6eA5 ASP 48 H 0.07 0.16 0.17 -0.55 8.40 8.26 1i6eA5 ASP 48 HA 0.06 0.08 0.40 -0.75 4.63 4.42 1i6eA5 ASP 48 HB2 0.04 0.05 0.15 -0.04 2.71 2.91 1i6eA5 ASP 48 HB3 0.04 0.02 0.06 -0.04 2.70 2.78 1i6eA5 PRO 49 HA 0.07 0.11 0.48 -0.51 4.44 4.58 1i6eA5 PRO 49 HB2 0.09 0.01 -0.24 -0.04 2.28 2.10 1i6eA5 PRO 49 HB3 0.07 0.07 0.04 -0.04 2.02 2.15 1i6eA5 PRO 49 HG2 0.09 -0.02 -0.37 -0.04 2.03 1.68 1i6eA5 PRO 49 HG3 0.06 0.20 0.10 -0.04 2.03 2.35 1i6eA5 PRO 49 HD2 0.07 -0.02 0.02 -0.04 3.68 3.72 1i6eA5 PRO 49 HD3 0.06 0.13 0.11 -0.04 3.65 3.90 1i6eA5 MET 50 H 0.10 0.10 -0.57 -0.55 8.47 7.55 1i6eA5 MET 50 HA 0.04 0.10 0.56 -0.75 4.52 4.46 1i6eA5 MET 50 HB2 0.17 -0.06 0.04 -0.04 2.15 2.26 1i6eA5 MET 50 HB3 0.19 0.05 0.09 -0.04 2.03 2.32 1i6eA5 MET 50 HG2 0.32 -0.06 0.01 -0.04 2.63 2.87 1i6eA5 MET 50 HG3 -0.00 0.04 -0.15 -0.04 2.56 2.41 1i6eA5 MET 50 HE3 0.09 -0.00 -0.01 -0.04 2.10 2.14 1i6eA5 LYS 51 H 0.08 0.56 -0.08 -0.55 8.42 8.41 1i6eA5 LYS 51 HA -0.04 0.09 0.50 -0.75 4.32 4.11 1i6eA5 LYS 51 HB2 0.05 0.08 0.13 -0.04 1.87 2.08 1i6eA5 LYS 51 HB3 0.02 -0.01 0.00 -0.04 1.79 1.76 1i6eA5 LYS 51 HG2 0.07 -0.01 0.02 -0.04 1.46 1.49 1i6eA5 LYS 51 HG3 0.13 0.05 -0.12 -0.04 1.46 1.48 1i6eA5 LYS 51 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.68 1i6eA5 LYS 51 HD3 0.12 -0.04 -0.01 -0.04 1.68 1.71 1i6eA5 LYS 51 HE2 0.06 -0.03 -0.04 -0.04 2.99 2.94 1i6eA5 LYS 51 HE3 0.08 0.05 -0.29 -0.04 2.99 2.79 1i6eA5 ALA 52 H 0.04 0.54 -0.07 -0.55 8.40 8.36 1i6eA5 ALA 52 HA -0.00 0.04 0.44 -0.75 4.34 4.07 1i6eA5 ALA 52 HB3 0.02 -0.02 0.06 -0.04 1.41 1.43 1i6eA5 HIS 53 H 0.08 0.20 -0.55 -0.55 8.41 7.59 1i6eA5 HIS 53 HA -0.05 0.01 0.48 -0.75 4.63 4.31 1i6eA5 HIS 53 HB2 -0.03 0.15 0.15 -0.04 3.26 3.48 1i6eA5 HIS 53 HB3 -0.13 0.03 0.11 -0.04 3.20 3.17 1i6eA5 HIS 53 HD2 0.01 0.01 0.02 -0.04 6.97 6.96 1i6eA5 HIS 53 HE1 -0.24 -0.08 -0.05 -0.04 7.75 7.33 1i6eA5 GLY 54 H -0.05 0.19 -0.14 -0.55 8.43 7.89 1i6eA5 GLY 54 HA2 -0.12 0.07 0.31 -0.51 4.01 3.76 1i6eA5 GLY 54 HA3 -0.13 0.08 0.35 -0.51 4.01 3.80 1i6eA5 GLY 55 H -0.14 0.10 0.16 -0.55 8.43 8.00 1i6eA5 GLY 55 HA2 -0.13 0.01 0.33 -0.51 4.01 3.71 1i6eA5 GLY 55 HA3 -0.19 0.08 0.56 -0.51 4.01 3.96 1i6eA5 ASP 56 H -0.20 0.18 0.19 -0.55 8.40 8.02 1i6eA5 ASP 56 HA -0.24 0.17 0.63 -0.75 4.63 4.43 1i6eA5 ASP 56 HB2 -0.07 -0.09 -0.12 -0.04 2.71 2.39 1i6eA5 ASP 56 HB3 -0.05 0.09 -0.39 -0.04 2.70 2.30 1i6eA5 TRP 57 H -0.08 0.90 0.05 -0.55 7.97 8.28 1i6eA5 TRP 57 HA -0.04 0.04 0.58 -0.75 4.62 4.45 1i6eA5 TRP 57 HB2 -0.06 0.28 0.23 -0.04 3.23 3.63 1i6eA5 TRP 57 HB3 -0.05 -0.07 0.05 -0.04 3.23 3.11 1i6eA5 TRP 57 HD1 -0.11 0.17 -0.14 -0.04 7.22 7.10 1i6eA5 TRP 57 HE1 -0.23 -0.15 0.00 -0.04 10.20 9.79 1i6eA5 TRP 57 HE3 -0.06 -0.08 -0.22 -0.04 7.59 7.19 1i6eA5 TRP 57 HZ2 -0.71 -0.03 -0.04 -0.04 7.44 6.61 1i6eA5 TRP 57 HZ3 -0.10 0.08 -0.20 -0.04 7.13 6.86 1i6eA5 TRP 57 HH2 -1.07 0.02 -0.06 -0.04 7.19 6.04 1i6eA5 THR 58 H 0.05 0.50 0.11 -0.55 8.28 8.39 1i6eA5 THR 58 HA 0.07 0.17 0.54 -0.75 4.39 4.41 1i6eA5 THR 58 HB 0.04 0.01 0.12 -0.04 4.32 4.44 1i6eA5 THR 58 HG23 -0.01 0.06 -0.01 -0.04 1.22 1.22 1i6eA5 PRO 59 HA 0.08 0.11 0.36 -0.51 4.44 4.48 1i6eA5 PRO 59 HB2 0.05 0.07 0.02 -0.04 2.28 2.37 1i6eA5 PRO 59 HB3 0.05 0.09 0.09 -0.04 2.02 2.20 1i6eA5 PRO 59 HG2 0.04 0.00 0.09 -0.04 2.03 2.13 1i6eA5 PRO 59 HG3 0.03 0.11 0.06 -0.04 2.03 2.20 1i6eA5 PRO 59 HD2 0.04 0.10 0.21 -0.04 3.68 3.99 1i6eA5 PRO 59 HD3 0.05 0.21 0.16 -0.04 3.65 4.03 1i6eA5 GLU 60 H 0.06 0.11 -0.19 -0.55 8.60 8.03 1i6eA5 GLU 60 HA 0.07 0.13 0.66 -0.75 4.29 4.40 1i6eA5 GLU 60 HB2 0.04 0.03 0.07 -0.04 2.09 2.19 1i6eA5 GLU 60 HB3 0.05 -0.00 0.05 -0.04 1.99 2.05 1i6eA5 GLU 60 HG2 0.04 0.03 -0.02 -0.04 2.34 2.35 1i6eA5 GLU 60 HG3 0.06 0.03 -0.16 -0.04 2.34 2.23 1i6eA5 ALA 61 H 0.12 0.05 -0.20 -0.55 8.40 7.83 1i6eA5 ALA 61 HA 0.20 0.09 0.58 -0.75 4.34 4.45 1i6eA5 ALA 61 HB3 0.12 0.03 0.15 -0.04 1.41 1.66 1i6eA5 LEU 62 H 0.27 0.58 -0.13 -0.55 8.37 8.54 1i6eA5 LEU 62 HA 0.16 0.03 0.47 -0.75 4.35 4.25 1i6eA5 LEU 62 HB2 0.11 0.05 0.01 -0.04 1.64 1.78 1i6eA5 LEU 62 HB3 0.04 0.00 -0.07 -0.04 1.64 1.57 1i6eA5 LEU 62 HG 0.31 -0.02 -0.17 -0.04 1.64 1.72 1i6eA5 LEU 62 HD13 0.06 -0.00 -0.19 -0.04 0.93 0.76 1i6eA5 LEU 62 HD23 -0.34 0.00 -0.08 -0.04 0.89 0.43 1i6eA5 GLN 63 H 0.12 0.38 -0.24 -0.55 8.47 8.18 1i6eA5 GLN 63 HA 0.07 0.02 0.44 -0.75 4.36 4.14 1i6eA5 GLN 63 HB2 0.08 0.06 0.19 -0.04 2.15 2.44 1i6eA5 GLN 63 HB3 0.06 -0.02 0.00 -0.04 2.02 2.02 1i6eA5 GLN 63 HG2 0.05 -0.07 -0.00 -0.04 2.40 2.34 1i6eA5 GLN 63 HG3 0.06 0.10 0.05 -0.04 2.39 2.56 1i6eA5 GLN 63 HE21 0.05 0.22 -0.36 -0.04 6.97 6.84 1i6eA5 GLN 63 HE22 0.04 -0.05 -0.10 -0.04 7.69 7.53 1i6eA5 GLU 64 H 0.15 0.38 -0.24 -0.55 8.60 8.34 1i6eA5 GLU 64 HA 0.10 0.05 0.58 -0.75 4.29 4.27 1i6eA5 GLU 64 HB2 0.19 0.06 0.18 -0.04 2.09 2.48 1i6eA5 GLU 64 HB3 0.15 0.00 0.03 -0.04 1.99 2.13 1i6eA5 GLU 64 HG2 0.10 0.09 0.06 -0.04 2.34 2.55 1i6eA5 GLU 64 HG3 0.10 -0.02 0.02 -0.04 2.34 2.39 1i6eA5 PHE 65 H 0.34 0.57 -0.00 -0.55 8.34 8.70 1i6eA5 PHE 65 HA 0.09 0.08 0.34 -0.75 4.62 4.37 1i6eA5 PHE 65 HB2 0.33 0.03 0.09 -0.04 3.15 3.56 1i6eA5 PHE 65 HB3 -0.03 0.02 0.08 -0.04 3.06 3.09 1i6eA5 PHE 65 HD2 -0.16 0.02 -0.05 -0.04 7.28 7.05 1i6eA5 PHE 65 HE2 -0.09 0.01 -0.01 -0.04 7.38 7.25 1i6eA5 PHE 65 HZ 0.02 -0.07 -0.02 -0.04 7.32 7.21 1i6eA5 LEU 66 H 0.12 0.59 -0.18 -0.55 8.37 8.36 1i6eA5 LEU 66 HA -0.01 0.05 0.55 -0.75 4.35 4.19 1i6eA5 LEU 66 HB2 0.04 0.10 0.02 -0.04 1.64 1.76 1i6eA5 LEU 66 HB3 0.04 -0.09 0.05 -0.04 1.64 1.60 1i6eA5 LEU 66 HG 0.01 0.05 -0.00 -0.04 1.64 1.66 1i6eA5 LEU 66 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.74 1i6eA5 LEU 66 HD23 -0.14 -0.01 -0.12 -0.04 0.89 0.59 1i6eA5 THR 67 H 0.05 0.23 -0.50 -0.55 8.28 7.50 1i6eA5 THR 67 HA 0.01 0.07 0.64 -0.75 4.39 4.37 1i6eA5 THR 67 HB 0.04 0.11 0.21 -0.04 4.32 4.64 1i6eA5 THR 67 HG23 0.01 -0.04 -0.04 -0.04 1.22 1.11 1i6eA5 ASN 68 H -0.01 0.43 -0.08 -0.55 8.53 8.32 1i6eA5 ASN 68 HA -0.08 0.35 0.41 -0.75 4.76 4.69 1i6eA5 ASN 68 HB2 -0.03 0.09 -0.02 -0.04 2.88 2.88 1i6eA5 ASN 68 HB3 -0.01 -0.10 0.09 -0.04 2.79 2.72 1i6eA5 ASN 68 HD21 -0.04 0.03 0.05 -0.04 7.03 7.03 1i6eA5 ASN 68 HD22 -0.04 -0.07 0.05 -0.04 7.74 7.63 1i6eA5 PRO 69 HA -0.74 0.07 0.52 -0.51 4.44 3.77 1i6eA5 PRO 69 HB2 -0.61 -0.05 0.07 -0.04 2.28 1.64 1i6eA5 PRO 69 HB3 -1.41 0.09 0.08 -0.04 2.02 0.74 1i6eA5 PRO 69 HG2 -0.12 0.05 0.23 -0.04 2.03 2.15 1i6eA5 PRO 69 HG3 -0.04 -0.05 0.03 -0.04 2.03 1.93 1i6eA5 PRO 69 HD2 -0.12 0.28 0.16 -0.04 3.68 3.96 1i6eA5 PRO 69 HD3 -0.11 0.13 -0.06 -0.04 3.65 3.57 1i6eA5 LYS 70 H -0.09 0.27 0.09 -0.55 8.42 8.13 1i6eA5 LYS 70 HA 0.05 0.19 0.59 -0.75 4.32 4.39 1i6eA5 LYS 70 HB2 -0.01 0.02 0.10 -0.04 1.87 1.94 1i6eA5 LYS 70 HB3 0.02 -0.03 0.06 -0.04 1.79 1.79 1i6eA5 LYS 70 HG2 0.04 0.03 0.12 -0.04 1.46 1.61 1i6eA5 LYS 70 HG3 0.01 0.07 0.09 -0.04 1.46 1.58 1i6eA5 LYS 70 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 1i6eA5 LYS 70 HD3 0.01 -0.05 0.00 -0.04 1.68 1.60 1i6eA5 LYS 70 HE2 0.04 0.10 -0.05 -0.04 2.99 3.04 1i6eA5 LYS 70 HE3 0.03 0.08 -0.30 -0.04 2.99 2.76 1i6eA5 ALA 71 H -0.01 0.08 -0.32 -0.55 8.40 7.60 1i6eA5 ALA 71 HA 0.03 0.07 0.56 -0.75 4.34 4.25 1i6eA5 ALA 71 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 1i6eA5 VAL 72 H 0.06 0.26 -0.23 -0.55 8.24 7.78 1i6eA5 VAL 72 HA 0.14 0.05 0.54 -0.75 4.13 4.10 1i6eA5 VAL 72 HB 0.28 0.08 0.16 -0.04 2.12 2.60 1i6eA5 VAL 72 HG13 0.30 -0.03 -0.10 -0.04 0.97 1.11 1i6eA5 VAL 72 HG23 0.14 -0.02 -0.17 -0.04 0.95 0.86 1i6eA5 VAL 73 H 0.22 0.65 0.03 -0.55 8.24 8.59 1i6eA5 VAL 73 HA 0.13 0.16 0.73 -0.75 4.13 4.39 1i6eA5 VAL 73 HB 0.32 -0.03 0.11 -0.04 2.12 2.47 1i6eA5 VAL 73 HG13 0.10 -0.01 -0.43 -0.04 0.97 0.60 1i6eA5 VAL 73 HG23 -0.17 0.00 -0.07 -0.04 0.95 0.68 1i6eA5 LYS 74 H 0.11 0.26 -0.14 -0.55 8.42 8.09 1i6eA5 LYS 74 HA 0.07 0.28 0.45 -0.75 4.32 4.36 1i6eA5 LYS 74 HB2 0.07 0.12 0.05 -0.04 1.87 2.06 1i6eA5 LYS 74 HB3 0.06 -0.05 0.16 -0.04 1.79 1.92 1i6eA5 LYS 74 HG2 0.04 0.06 0.03 -0.04 1.46 1.55 1i6eA5 LYS 74 HG3 0.04 -0.02 0.02 -0.04 1.46 1.46 1i6eA5 LYS 74 HD2 0.04 0.01 -0.24 -0.04 1.69 1.47 1i6eA5 LYS 74 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.60 1i6eA5 LYS 74 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 1i6eA5 LYS 74 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.98 1i6eA5 GLY 75 H 0.07 0.28 0.33 -0.55 8.43 8.57 1i6eA5 GLY 75 HA2 0.06 0.02 0.28 -0.51 4.01 3.86 1i6eA5 GLY 75 HA3 0.06 0.10 0.74 -0.51 4.01 4.40 1i6eA5 THR 76 H 0.11 0.42 0.06 -0.55 8.28 8.32 1i6eA5 THR 76 HA 0.15 -0.01 0.73 -0.75 4.39 4.50 1i6eA5 THR 76 HB 0.24 0.05 0.04 -0.04 4.32 4.60 1i6eA5 THR 76 HG23 0.19 0.08 -0.06 -0.04 1.22 1.40 1i6eA5 LYS 77 H 0.14 0.09 0.14 -0.55 8.42 8.24 1i6eA5 LYS 77 HA 0.07 0.17 0.53 -0.75 4.32 4.33 1i6eA5 LYS 77 HB2 0.06 0.04 0.17 -0.04 1.87 2.10 1i6eA5 LYS 77 HB3 0.07 0.02 0.09 -0.04 1.79 1.93 1i6eA5 LYS 77 HG2 0.15 -0.13 0.13 -0.04 1.46 1.57 1i6eA5 LYS 77 HG3 0.14 0.06 -0.02 -0.04 1.46 1.60 1i6eA5 LYS 77 HD2 0.05 0.03 0.05 -0.04 1.69 1.78 1i6eA5 LYS 77 HD3 0.05 -0.03 0.03 -0.04 1.68 1.70 1i6eA5 LYS 77 HE2 0.12 -0.17 0.07 -0.04 2.99 2.97 1i6eA5 LYS 77 HE3 0.13 0.05 0.06 -0.04 2.99 3.19 1i6eA5 MET 78 H 0.12 0.05 -0.62 -0.55 8.47 7.48 1i6eA5 MET 78 HA 0.04 0.11 0.54 -0.75 4.52 4.46 1i6eA5 MET 78 HB2 0.15 -0.01 0.01 -0.04 2.15 2.26 1i6eA5 MET 78 HB3 0.13 -0.01 0.07 -0.04 2.03 2.18 1i6eA5 MET 78 HG2 0.01 0.01 -0.06 -0.04 2.63 2.54 1i6eA5 MET 78 HG3 0.04 0.04 -0.18 -0.04 2.56 2.43 1i6eA5 MET 78 HE3 -0.22 0.01 -0.10 -0.04 2.10 1.75 1i6eA5 ALA 79 H 0.04 0.36 0.10 -0.55 8.40 8.36 1i6eA5 ALA 79 HA 0.03 0.09 0.43 -0.75 4.34 4.14 1i6eA5 ALA 79 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1i6eA5 PHE 80 H 0.08 0.60 0.08 -0.55 8.34 8.54 1i6eA5 PHE 80 HA -0.05 0.08 0.74 -0.75 4.62 4.63 1i6eA5 PHE 80 HB2 -0.06 0.03 -0.31 -0.04 3.15 2.76 1i6eA5 PHE 80 HB3 -0.10 0.02 -0.09 -0.04 3.06 2.84 1i6eA5 PHE 80 HD2 -0.10 0.06 -0.10 -0.04 7.28 7.10 1i6eA5 PHE 80 HE2 -0.08 0.04 -0.09 -0.04 7.38 7.21 1i6eA5 PHE 80 HZ -0.06 0.01 -0.16 -0.04 7.32 7.06 1i6eA5 ALA 81 H -0.47 0.13 0.11 -0.55 8.40 7.62 1i6eA5 ALA 81 HA -0.19 0.05 0.51 -0.75 4.34 3.96 1i6eA5 ALA 81 HB3 -0.24 0.01 0.12 -0.04 1.41 1.26 1i6eA5 GLY 82 H -1.02 0.00 0.01 -0.55 8.43 6.87 1i6eA5 GLY 82 HA2 -0.06 0.09 0.17 -0.51 4.01 3.69 1i6eA5 GLY 82 HA3 -0.14 0.39 0.52 -0.51 4.01 4.27 1i6eA5 LEU 83 H 0.08 0.90 0.27 -0.55 8.37 9.08 1i6eA5 LEU 83 HA 0.03 0.07 0.81 -0.75 4.35 4.51 1i6eA5 LEU 83 HB2 0.08 0.11 0.09 -0.04 1.64 1.88 1i6eA5 LEU 83 HB3 0.06 -0.12 -0.01 -0.04 1.64 1.53 1i6eA5 LEU 83 HG 0.30 0.02 -0.09 -0.04 1.64 1.82 1i6eA5 LEU 83 HD13 0.04 -0.02 -0.16 -0.04 0.93 0.75 1i6eA5 LEU 83 HD23 0.13 -0.00 -0.02 -0.04 0.89 0.96 1i6eA5 PRO 84 HA -0.01 0.15 0.39 -0.51 4.44 4.46 1i6eA5 PRO 84 HB2 -0.01 -0.02 0.02 -0.04 2.28 2.23 1i6eA5 PRO 84 HB3 -0.02 0.08 0.06 -0.04 2.02 2.09 1i6eA5 PRO 84 HG2 -0.02 -0.07 0.11 -0.04 2.03 2.01 1i6eA5 PRO 84 HG3 -0.03 0.06 0.06 -0.04 2.03 2.08 1i6eA5 PRO 84 HD2 -0.02 0.06 0.24 -0.04 3.68 3.92 1i6eA5 PRO 84 HD3 -0.06 0.30 -0.06 -0.04 3.65 3.79 1i6eA5 LYS 85 H 0.01 0.11 -0.09 -0.55 8.42 7.89 1i6eA5 LYS 85 HA 0.01 0.07 0.52 -0.75 4.32 4.16 1i6eA5 LYS 85 HB2 0.01 -0.01 0.10 -0.04 1.87 1.94 1i6eA5 LYS 85 HB3 0.01 -0.14 0.01 -0.04 1.79 1.63 1i6eA5 LYS 85 HG2 0.00 0.04 0.04 -0.04 1.46 1.50 1i6eA5 LYS 85 HG3 0.00 0.04 0.05 -0.04 1.46 1.51 1i6eA5 LYS 85 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 1i6eA5 LYS 85 HD3 0.00 -0.04 0.01 -0.04 1.68 1.62 1i6eA5 LYS 85 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1i6eA5 LYS 85 HE3 -0.00 0.03 0.02 -0.04 2.99 3.00 1i6eA5 ILE 86 H 0.01 0.18 0.21 -0.55 8.25 8.10 1i6eA5 ILE 86 HA 0.02 0.16 0.54 -0.75 4.18 4.15 1i6eA5 ILE 86 HB 0.02 0.10 0.16 -0.04 1.89 2.13 1i6eA5 ILE 86 HG12 0.02 0.03 0.02 -0.04 1.49 1.51 1i6eA5 ILE 86 HG13 0.02 -0.02 -0.08 -0.04 1.21 1.09 1i6eA5 ILE 86 HG23 0.01 0.01 0.08 -0.04 0.93 0.99 1i6eA5 ILE 86 HD13 0.03 0.01 0.05 -0.04 0.88 0.93 1i6eA5 GLU 87 H 0.01 0.09 -0.07 -0.55 8.60 8.09 1i6eA5 GLU 87 HA 0.02 0.21 0.48 -0.75 4.29 4.24 1i6eA5 GLU 87 HB2 0.01 0.06 0.06 -0.04 2.09 2.18 1i6eA5 GLU 87 HB3 0.01 0.04 0.10 -0.04 1.99 2.10 1i6eA5 GLU 87 HG2 0.01 -0.08 0.03 -0.04 2.34 2.26 1i6eA5 GLU 87 HG3 0.01 0.03 -0.09 -0.04 2.34 2.25 1i6eA5 ASP 88 H 0.02 0.07 -0.35 -0.55 8.40 7.59 1i6eA5 ASP 88 HA 0.02 0.03 0.46 -0.75 4.63 4.38 1i6eA5 ASP 88 HB2 0.03 0.15 0.05 -0.04 2.71 2.90 1i6eA5 ASP 88 HB3 0.03 0.05 -0.00 -0.04 2.70 2.73 1i6eA5 ARG 89 H 0.03 0.34 -0.21 -0.55 8.46 8.06 1i6eA5 ARG 89 HA 0.04 0.04 0.48 -0.75 4.34 4.14 1i6eA5 ARG 89 HB2 0.04 0.04 0.14 -0.04 1.90 2.08 1i6eA5 ARG 89 HB3 0.04 -0.04 -0.02 -0.04 1.80 1.75 1i6eA5 ARG 89 HG2 0.04 -0.07 -0.06 -0.04 1.67 1.55 1i6eA5 ARG 89 HG3 0.04 0.16 -0.03 -0.04 1.67 1.79 1i6eA5 ARG 89 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.18 1i6eA5 ARG 89 HD3 0.04 0.17 -0.20 -0.04 3.22 3.20 1i6eA5 ALA 90 H 0.03 0.67 0.02 -0.55 8.40 8.58 1i6eA5 ALA 90 HA 0.04 -0.00 0.42 -0.75 4.34 4.04 1i6eA5 ALA 90 HB3 0.03 0.07 0.11 -0.04 1.41 1.58 1i6eA5 ASN 91 H 0.03 0.59 -0.13 -0.55 8.53 8.48 1i6eA5 ASN 91 HA 0.04 -0.11 0.38 -0.75 4.76 4.31 1i6eA5 ASN 91 HB2 0.02 0.14 0.04 -0.04 2.88 3.03 1i6eA5 ASN 91 HB3 0.02 -0.06 -0.01 -0.04 2.79 2.69 1i6eA5 ASN 91 HD21 0.01 0.02 -0.14 -0.04 7.03 6.89 1i6eA5 ASN 91 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.67 1i6eA5 LEU 92 H 0.04 0.45 -0.20 -0.55 8.37 8.12 1i6eA5 LEU 92 HA 0.14 -0.03 0.58 -0.75 4.35 4.28 1i6eA5 LEU 92 HB2 0.05 0.02 0.15 -0.04 1.64 1.83 1i6eA5 LEU 92 HB3 0.05 0.17 0.17 -0.04 1.64 1.99 1i6eA5 LEU 92 HG 0.09 -0.02 -0.18 -0.04 1.64 1.49 1i6eA5 LEU 92 HD13 0.27 -0.03 -0.01 -0.04 0.93 1.12 1i6eA5 LEU 92 HD23 -0.02 0.00 -0.10 -0.04 0.89 0.74 1i6eA5 ILE 93 H 0.05 0.62 -0.14 -0.55 8.25 8.23 1i6eA5 ILE 93 HA 0.04 -0.00 0.52 -0.75 4.18 3.98 1i6eA5 ILE 93 HB 0.04 0.11 0.15 -0.04 1.89 2.15 1i6eA5 ILE 93 HG12 0.04 -0.07 -0.04 -0.04 1.49 1.38 1i6eA5 ILE 93 HG13 0.04 0.07 -0.02 -0.04 1.21 1.26 1i6eA5 ILE 93 HG23 0.04 -0.02 -0.05 -0.04 0.93 0.85 1i6eA5 ILE 93 HD13 0.05 -0.02 -0.14 -0.04 0.88 0.73 1i6eA5 ALA 94 H 0.05 0.60 -0.12 -0.55 8.40 8.38 1i6eA5 ALA 94 HA 0.03 0.03 0.51 -0.75 4.34 4.15 1i6eA5 ALA 94 HB3 0.04 0.03 -0.05 -0.04 1.41 1.40 1i6eA5 TYR 95 H 0.15 0.50 -0.21 -0.55 8.29 8.18 1i6eA5 TYR 95 HA -0.03 -0.01 0.60 -0.75 4.56 4.36 1i6eA5 TYR 95 HB2 -0.01 -0.05 0.17 -0.04 3.06 3.12 1i6eA5 TYR 95 HB3 -0.00 0.14 0.15 -0.04 2.98 3.23 1i6eA5 TYR 95 HD2 -0.05 0.02 -0.05 -0.04 7.15 7.02 1i6eA5 TYR 95 HE2 -0.41 -0.01 -0.04 -0.04 6.85 6.35 1i6eA5 LEU 96 H 0.04 0.67 -0.00 -0.55 8.37 8.54 1i6eA5 LEU 96 HA -0.24 0.06 0.59 -0.75 4.35 4.01 1i6eA5 LEU 96 HB2 -0.01 0.03 0.13 -0.04 1.64 1.75 1i6eA5 LEU 96 HB3 -0.06 -0.06 0.11 -0.04 1.64 1.60 1i6eA5 LEU 96 HG 0.10 0.09 0.02 -0.04 1.64 1.82 1i6eA5 LEU 96 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.79 1i6eA5 LEU 96 HD23 -0.06 0.02 -0.02 -0.04 0.89 0.79 1i6eA5 GLU 97 H -0.03 0.56 -0.15 -0.55 8.60 8.44 1i6eA5 GLU 97 HA -0.03 0.04 0.61 -0.75 4.29 4.15 1i6eA5 GLU 97 HB2 -0.01 0.09 0.16 -0.04 2.09 2.29 1i6eA5 GLU 97 HB3 -0.01 -0.04 -0.00 -0.04 1.99 1.90 1i6eA5 GLU 97 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 1i6eA5 GLU 97 HG3 0.01 0.08 0.02 -0.04 2.34 2.41 1i6eA5 GLY 98 H -0.07 0.38 -0.16 -0.55 8.43 8.03 1i6eA5 GLY 98 HA2 -0.06 0.01 0.58 -0.51 4.01 4.03 1i6eA5 GLY 98 HA3 -0.09 -0.02 0.33 -0.51 4.01 3.72 1i6eA5 GLN 99 H -0.30 0.64 -0.01 -0.55 8.47 8.25 1i6eA5 GLN 99 HA -0.19 0.05 0.61 -0.75 4.36 4.08 1i6eA5 GLN 99 HB2 -0.43 0.04 0.22 -0.04 2.15 1.94 1i6eA5 GLN 99 HB3 -0.30 -0.09 0.15 -0.04 2.02 1.73 1i6eA5 GLN 99 HG2 -0.89 0.06 0.01 -0.04 2.40 1.55 1i6eA5 GLN 99 HG3 -0.99 -0.06 -0.03 -0.04 2.39 1.27 1i6eA5 GLN 99 HE21 -0.23 -0.02 -0.03 -0.04 6.97 6.65 1i6eA5 GLN 99 HE22 -0.10 -0.01 -0.02 -0.04 7.69 7.52 1i6eA5 GLN 100 H -0.09 0.51 -0.11 -0.55 8.47 8.23 1i6eA5 GLN 100 HA -0.04 0.02 0.47 -0.75 4.36 4.06 1i6eA5 GLN 100 HB2 -0.03 0.08 -0.00 -0.04 2.15 2.16 1i6eA5 GLN 100 HB3 -0.02 -0.03 0.06 -0.04 2.02 1.99 1i6eA5 GLN 100 HG2 -0.04 -0.08 0.07 -0.04 2.40 2.31 1i6eA5 GLN 100 HG3 -0.05 0.17 -0.28 -0.04 2.39 2.18 1i6eA5 GLN 100 HE21 -0.00 -0.11 -0.07 -0.04 6.97 6.74 1i6eA5 GLN 100 HE22 0.01 0.45 0.03 -0.04 7.69 8.14