============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 7 0.900 -11.869 11.582 6.037 -99.200 -91.000 HIS 13 0.900 -1.330 8.697 -4.631 -99.200 -91.000 TRP 19 1.040 3.765 -6.105 4.530 -99.200 -91.000 TRP6 19 1.020 5.076 -4.354 5.390 -99.200 -91.000 PHE 23 1.000 -2.735 -7.920 -0.005 -99.200 -91.000 TYR 33 0.840 1.699 -11.454 -0.652 -99.200 -91.000 PHE 41 1.000 -8.034 -6.175 0.063 -99.200 -91.000 HIS 59 0.900 -15.881 8.551 2.626 -99.200 -91.000 HIS 70 0.900 8.862 -1.283 2.846 -99.200 -91.000 PHE 75 1.000 1.763 -4.688 10.061 -99.200 -91.000 PHE 82 1.000 1.036 8.510 8.797 -99.200 -91.000 PHE 85 1.000 6.519 8.873 1.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ss6A4 GLY 1 HA2 0.01 -0.03 0.14 -0.51 4.01 3.61 1ss6A4 GLY 1 HA3 0.01 -0.08 0.18 -0.51 4.01 3.62 1ss6A4 SER 2 H -0.06 0.18 0.11 -0.55 8.46 8.14 1ss6A4 SER 2 HA -0.73 0.15 0.75 -0.75 4.49 3.91 1ss6A4 SER 2 HB2 -0.14 -0.02 -0.00 -0.04 3.95 3.74 1ss6A4 SER 2 HB3 -0.32 -0.03 -0.02 -0.04 3.93 3.52 1ss6A4 GLU 3 H -0.46 0.04 0.11 -0.55 8.60 7.75 1ss6A4 GLU 3 HA -0.05 0.30 0.92 -0.75 4.29 4.70 1ss6A4 GLU 3 HB2 0.04 -0.08 -0.01 -0.04 2.09 2.00 1ss6A4 GLU 3 HB3 0.03 0.13 -0.03 -0.04 1.99 2.08 1ss6A4 GLU 3 HG2 0.15 0.09 -0.01 -0.04 2.34 2.53 1ss6A4 GLU 3 HG3 0.13 0.09 0.02 -0.04 2.34 2.55 1ss6A4 LYS 4 H -0.02 0.02 0.10 -0.55 8.42 7.97 1ss6A4 LYS 4 HA 0.06 -0.04 0.21 -0.75 4.32 3.80 1ss6A4 LYS 4 HB2 -0.02 0.21 0.07 -0.04 1.87 2.09 1ss6A4 LYS 4 HB3 0.01 0.02 0.20 -0.04 1.79 1.97 1ss6A4 LYS 4 HG2 -0.01 0.12 0.10 -0.04 1.46 1.63 1ss6A4 LYS 4 HG3 -0.11 -0.12 -0.19 -0.04 1.46 1.00 1ss6A4 LYS 4 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 1ss6A4 LYS 4 HD3 -0.00 -0.01 0.05 -0.04 1.68 1.68 1ss6A4 LYS 4 HE2 -0.01 0.34 0.06 -0.04 2.99 3.34 1ss6A4 LYS 4 HE3 -0.06 -0.07 -0.04 -0.04 2.99 2.78 1ss6A4 ARG 5 H 0.07 -0.18 -0.22 -0.55 8.46 7.58 1ss6A4 ARG 5 HA 0.03 0.31 0.79 -0.75 4.34 4.71 1ss6A4 ARG 5 HB2 0.03 0.06 -0.11 -0.04 1.90 1.84 1ss6A4 ARG 5 HB3 0.05 -0.16 0.07 -0.04 1.80 1.72 1ss6A4 ARG 5 HG2 0.03 -0.01 -0.04 -0.04 1.67 1.60 1ss6A4 ARG 5 HG3 0.02 0.02 -0.07 -0.04 1.67 1.61 1ss6A4 ARG 5 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1ss6A4 ARG 5 HD3 0.01 0.09 0.00 -0.04 3.22 3.29 1ss6A4 GLN 6 H 0.09 -0.19 0.13 -0.55 8.47 7.96 1ss6A4 GLN 6 HA 0.04 0.30 0.84 -0.75 4.36 4.78 1ss6A4 GLN 6 HB2 0.04 -0.05 0.04 -0.04 2.15 2.15 1ss6A4 GLN 6 HB3 0.01 0.05 0.03 -0.04 2.02 2.07 1ss6A4 GLN 6 HG2 0.03 -0.05 -0.43 -0.04 2.40 1.91 1ss6A4 GLN 6 HG3 0.02 0.01 -0.06 -0.04 2.39 2.32 1ss6A4 GLN 6 HE21 0.02 0.56 0.14 -0.04 6.97 7.66 1ss6A4 GLN 6 HE22 0.01 -0.05 0.07 -0.04 7.69 7.69 1ss6A4 HIS 7 H 0.18 -0.14 0.10 -0.55 8.41 8.01 1ss6A4 HIS 7 HA 0.02 0.30 0.63 -0.75 4.63 4.83 1ss6A4 HIS 7 HB2 0.04 0.00 0.10 -0.04 3.26 3.36 1ss6A4 HIS 7 HB3 0.09 -0.04 0.19 -0.04 3.20 3.40 1ss6A4 HIS 7 HD2 -0.03 0.00 -0.08 -0.04 6.97 6.81 1ss6A4 HIS 7 HE1 -0.02 0.02 0.02 -0.04 7.75 7.72 1ss6A4 SER 8 H 0.12 0.30 -1.00 -0.55 8.46 7.33 1ss6A4 SER 8 HA 0.15 -0.01 0.49 -0.75 4.49 4.36 1ss6A4 SER 8 HB2 0.06 0.11 -0.03 -0.04 3.95 4.05 1ss6A4 SER 8 HB3 0.07 0.07 -0.09 -0.04 3.93 3.93 1ss6A4 SER 9 H 0.12 0.08 0.15 -0.55 8.46 8.26 1ss6A4 SER 9 HA 0.09 0.20 0.24 -0.75 4.49 4.27 1ss6A4 SER 9 HB2 0.04 -0.33 0.12 -0.04 3.95 3.73 1ss6A4 SER 9 HB3 0.03 0.21 -0.02 -0.04 3.93 4.10 1ss6A4 GLN 10 H 0.06 -0.08 -0.03 -0.55 8.47 7.87 1ss6A4 GLN 10 HA 0.03 -0.02 0.26 -0.75 4.36 3.88 1ss6A4 GLN 10 HB2 0.03 0.31 0.15 -0.04 2.15 2.60 1ss6A4 GLN 10 HB3 0.03 -0.02 0.07 -0.04 2.02 2.06 1ss6A4 GLN 10 HG2 0.05 -0.05 -0.58 -0.04 2.40 1.77 1ss6A4 GLN 10 HG3 0.03 0.06 -0.13 -0.04 2.39 2.31 1ss6A4 GLN 10 HE21 0.02 0.01 -0.02 -0.04 6.97 6.95 1ss6A4 GLN 10 HE22 0.03 0.03 -0.06 -0.04 7.69 7.65 1ss6A4 ASP 11 H 0.04 0.31 -1.52 -0.55 8.40 6.69 1ss6A4 ASP 11 HA 0.02 0.20 0.52 -0.75 4.63 4.62 1ss6A4 ASP 11 HB2 0.03 0.08 0.13 -0.04 2.71 2.91 1ss6A4 ASP 11 HB3 0.04 0.02 -0.13 -0.04 2.70 2.59 1ss6A4 VAL 12 H 0.00 0.72 0.30 -0.55 8.24 8.71 1ss6A4 VAL 12 HA 0.08 0.16 0.63 -0.75 4.13 4.25 1ss6A4 VAL 12 HB 0.04 0.06 0.03 -0.04 2.12 2.21 1ss6A4 VAL 12 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 1ss6A4 VAL 12 HG23 0.01 0.01 -0.01 -0.04 0.95 0.91 1ss6A4 HIS 13 H 0.17 0.20 0.13 -0.55 8.41 8.37 1ss6A4 HIS 13 HA 0.00 0.38 1.07 -0.75 4.63 5.34 1ss6A4 HIS 13 HB2 -0.03 -0.01 0.11 -0.04 3.26 3.29 1ss6A4 HIS 13 HB3 -0.02 -0.01 -0.08 -0.04 3.20 3.05 1ss6A4 HIS 13 HD2 -0.02 -0.05 -0.26 -0.04 6.97 6.60 1ss6A4 HIS 13 HE1 -0.01 0.02 -0.07 -0.04 7.75 7.64 1ss6A4 VAL 14 H 0.02 0.94 0.38 -0.55 8.24 9.03 1ss6A4 VAL 14 HA 0.06 0.10 0.85 -0.75 4.13 4.40 1ss6A4 VAL 14 HB 0.04 -0.02 0.14 -0.04 2.12 2.24 1ss6A4 VAL 14 HG13 0.06 -0.02 -0.10 -0.04 0.97 0.86 1ss6A4 VAL 14 HG23 0.03 0.04 -0.18 -0.04 0.95 0.80 1ss6A4 VAL 15 H 0.08 0.22 0.15 -0.55 8.24 8.14 1ss6A4 VAL 15 HA 0.08 0.10 0.48 -0.75 4.13 4.04 1ss6A4 VAL 15 HB 0.09 0.06 0.06 -0.04 2.12 2.28 1ss6A4 VAL 15 HG13 0.09 -0.01 0.07 -0.04 0.97 1.09 1ss6A4 VAL 15 HG23 0.10 0.00 -0.16 -0.04 0.95 0.85 1ss6A4 LEU 16 H 0.05 0.69 0.45 -0.55 8.37 9.02 1ss6A4 LEU 16 HA 0.07 0.45 1.18 -0.75 4.35 5.30 1ss6A4 LEU 16 HB2 0.04 -0.01 0.02 -0.04 1.64 1.65 1ss6A4 LEU 16 HB3 0.01 -0.05 0.11 -0.04 1.64 1.68 1ss6A4 LEU 16 HG 0.11 -0.08 -0.20 -0.04 1.64 1.43 1ss6A4 LEU 16 HD13 -0.10 -0.01 -0.14 -0.04 0.93 0.63 1ss6A4 LEU 16 HD23 0.20 0.02 -0.21 -0.04 0.89 0.86 1ss6A4 LYS 17 H -0.01 0.73 0.32 -0.55 8.42 8.90 1ss6A4 LYS 17 HA -0.21 0.12 0.99 -0.75 4.32 4.46 1ss6A4 LYS 17 HB2 -0.90 -0.09 0.03 -0.04 1.87 0.87 1ss6A4 LYS 17 HB3 -1.05 0.01 -0.12 -0.04 1.79 0.58 1ss6A4 LYS 17 HG2 -0.10 0.04 -0.23 -0.04 1.46 1.13 1ss6A4 LYS 17 HG3 -0.04 0.07 -0.27 -0.04 1.46 1.18 1ss6A4 LYS 17 HD2 0.20 -0.10 -0.03 -0.04 1.69 1.71 1ss6A4 LYS 17 HD3 -0.43 0.02 -0.11 -0.04 1.68 1.12 1ss6A4 LYS 17 HE2 0.06 0.02 -0.08 -0.04 2.99 2.94 1ss6A4 LYS 17 HE3 0.02 -0.08 -0.15 -0.04 2.99 2.74 1ss6A4 LEU 18 H -0.29 0.56 0.19 -0.55 8.37 8.28 1ss6A4 LEU 18 HA 0.02 0.11 0.80 -0.75 4.35 4.52 1ss6A4 LEU 18 HB2 0.03 0.02 0.06 -0.04 1.64 1.71 1ss6A4 LEU 18 HB3 -0.08 0.33 0.41 -0.04 1.64 2.27 1ss6A4 LEU 18 HG 0.04 -0.17 -0.12 -0.04 1.64 1.35 1ss6A4 LEU 18 HD13 0.18 0.05 -0.08 -0.04 0.93 1.04 1ss6A4 LEU 18 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 1ss6A4 TRP 19 H 0.16 0.67 0.35 -0.55 7.97 8.60 1ss6A4 TRP 19 HA 0.14 0.33 0.43 -0.75 4.62 4.77 1ss6A4 TRP 19 HB2 0.01 -0.24 0.08 -0.04 3.23 3.04 1ss6A4 TRP 19 HB3 0.08 -0.08 0.19 -0.04 3.23 3.38 1ss6A4 TRP 19 HD1 -0.03 -0.00 -0.64 -0.04 7.22 6.50 1ss6A4 TRP 19 HE1 0.12 -0.03 -0.14 -0.04 10.20 10.11 1ss6A4 TRP 19 HE3 0.11 0.33 -0.15 -0.04 7.59 7.84 1ss6A4 TRP 19 HZ2 0.02 0.05 -0.01 -0.04 7.44 7.46 1ss6A4 TRP 19 HZ3 -0.12 0.20 -0.17 -0.04 7.13 7.00 1ss6A4 TRP 19 HH2 -0.26 -0.12 0.02 -0.04 7.19 6.79 1ss6A4 LYS 20 H 0.36 0.21 0.29 -0.55 8.42 8.73 1ss6A4 LYS 20 HA 0.21 0.16 0.63 -0.75 4.32 4.56 1ss6A4 LYS 20 HB2 0.12 0.02 0.07 -0.04 1.87 2.04 1ss6A4 LYS 20 HB3 0.15 0.09 0.08 -0.04 1.79 2.07 1ss6A4 LYS 20 HG2 0.10 0.11 0.08 -0.04 1.46 1.71 1ss6A4 LYS 20 HG3 0.16 -0.20 0.23 -0.04 1.46 1.61 1ss6A4 LYS 20 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 1ss6A4 LYS 20 HD3 0.08 0.03 -0.47 -0.04 1.68 1.28 1ss6A4 LYS 20 HE2 0.05 -0.01 -0.09 -0.04 2.99 2.90 1ss6A4 LYS 20 HE3 0.07 0.01 -0.06 -0.04 2.99 2.98 1ss6A4 SER 21 H 0.19 -0.09 -0.04 -0.55 8.46 7.97 1ss6A4 SER 21 HA 0.08 0.26 0.80 -0.75 4.49 4.87 1ss6A4 SER 21 HB2 -0.00 0.07 0.03 -0.04 3.95 4.00 1ss6A4 SER 21 HB3 -0.06 -0.08 0.06 -0.04 3.93 3.81 1ss6A4 GLY 22 H 0.04 -0.02 -0.05 -0.55 8.43 7.86 1ss6A4 GLY 22 HA2 -1.64 0.16 0.68 -0.51 4.01 2.70 1ss6A4 GLY 22 HA3 -0.44 0.13 -0.11 -0.51 4.01 3.09 1ss6A4 PHE 23 H -0.52 0.60 0.29 -0.55 8.34 8.16 1ss6A4 PHE 23 HA 0.13 0.28 1.10 -0.75 4.62 5.38 1ss6A4 PHE 23 HB2 0.05 0.07 -0.02 -0.04 3.15 3.21 1ss6A4 PHE 23 HB3 0.24 0.01 -0.10 -0.04 3.06 3.17 1ss6A4 PHE 23 HD2 0.02 -0.00 -0.20 -0.04 7.28 7.06 1ss6A4 PHE 23 HE2 -0.24 -0.01 -0.11 -0.04 7.38 6.99 1ss6A4 PHE 23 HZ 0.27 0.02 0.09 -0.04 7.32 7.66 1ss6A4 SER 24 H 0.28 0.62 0.31 -0.55 8.46 9.12 1ss6A4 SER 24 HA 0.06 0.30 0.61 -0.75 4.49 4.71 1ss6A4 SER 24 HB2 0.75 -0.14 -0.22 -0.04 3.95 4.30 1ss6A4 SER 24 HB3 0.82 -0.03 0.04 -0.04 3.93 4.72 1ss6A4 LEU 25 H 0.04 0.18 -0.18 -0.55 8.37 7.87 1ss6A4 LEU 25 HA 0.09 0.57 0.90 -0.75 4.35 5.16 1ss6A4 LEU 25 HB2 -0.01 -0.07 -0.16 -0.04 1.64 1.36 1ss6A4 LEU 25 HB3 0.04 -0.04 -0.05 -0.04 1.64 1.55 1ss6A4 LEU 25 HG 0.14 -0.00 -0.50 -0.04 1.64 1.24 1ss6A4 LEU 25 HD13 -0.32 0.01 -0.21 -0.04 0.93 0.37 1ss6A4 LEU 25 HD23 -0.10 0.00 -0.13 -0.04 0.89 0.62 1ss6A4 ASP 26 H 0.06 0.06 0.08 -0.55 8.40 8.05 1ss6A4 ASP 26 HA 0.06 0.20 0.93 -0.75 4.63 5.06 1ss6A4 ASP 26 HB2 0.07 -0.06 0.23 -0.04 2.71 2.92 1ss6A4 ASP 26 HB3 0.06 -0.02 0.15 -0.04 2.70 2.84 1ss6A4 ASN 27 H 0.04 -0.04 -0.05 -0.55 8.53 7.94 1ss6A4 ASN 27 HA 0.05 0.18 0.39 -0.75 4.76 4.63 1ss6A4 ASN 27 HB2 0.12 0.05 0.06 -0.04 2.88 3.07 1ss6A4 ASN 27 HB3 0.08 0.09 -0.05 -0.04 2.79 2.87 1ss6A4 ASN 27 HD21 0.06 0.07 -0.04 -0.04 7.03 7.08 1ss6A4 ASN 27 HD22 -0.22 -0.03 -0.14 -0.04 7.74 7.31 1ss6A4 GLY 28 H 0.03 0.68 -0.67 -0.55 8.43 7.92 1ss6A4 GLY 28 HA2 0.01 0.03 0.24 -0.51 4.01 3.78 1ss6A4 GLY 28 HA3 -0.02 0.14 0.76 -0.51 4.01 4.38 1ss6A4 GLU 29 H -0.08 0.16 0.09 -0.55 8.60 8.22 1ss6A4 GLU 29 HA 0.14 0.25 0.88 -0.75 4.29 4.80 1ss6A4 GLU 29 HB2 -0.18 0.06 0.03 -0.04 2.09 1.96 1ss6A4 GLU 29 HB3 -0.19 -0.16 0.16 -0.04 1.99 1.77 1ss6A4 GLU 29 HG2 0.21 0.08 -0.07 -0.04 2.34 2.52 1ss6A4 GLU 29 HG3 0.04 -0.08 -0.46 -0.04 2.34 1.79 1ss6A4 LEU 30 H -0.59 0.11 0.08 -0.55 8.37 7.43 1ss6A4 LEU 30 HA -0.05 0.13 -0.04 -0.75 4.35 3.63 1ss6A4 LEU 30 HB2 -0.66 -0.03 0.03 -0.04 1.64 0.94 1ss6A4 LEU 30 HB3 -0.90 0.04 0.07 -0.04 1.64 0.81 1ss6A4 LEU 30 HG -0.18 0.02 -0.32 -0.04 1.64 1.12 1ss6A4 LEU 30 HD13 -0.75 -0.02 -0.02 -0.04 0.93 0.11 1ss6A4 LEU 30 HD23 -0.26 -0.01 -0.41 -0.04 0.89 0.17 1ss6A4 ARG 31 H -0.45 0.71 0.33 -0.55 8.46 8.49 1ss6A4 ARG 31 HA -0.28 0.13 0.94 -0.75 4.34 4.38 1ss6A4 ARG 31 HB2 -0.89 0.01 0.25 -0.04 1.90 1.23 1ss6A4 ARG 31 HB3 -0.27 -0.08 0.11 -0.04 1.80 1.52 1ss6A4 ARG 31 HG2 -0.21 -0.00 -0.03 -0.04 1.67 1.38 1ss6A4 ARG 31 HG3 -0.36 0.37 -0.08 -0.04 1.67 1.56 1ss6A4 ARG 31 HD2 -0.41 -0.00 0.03 -0.04 3.22 2.79 1ss6A4 ARG 31 HD3 -0.03 -0.12 0.00 -0.04 3.22 3.03 1ss6A4 SER 32 H -0.19 0.17 0.10 -0.55 8.46 8.00 1ss6A4 SER 32 HA -0.24 0.06 -0.17 -0.75 4.49 3.39 1ss6A4 SER 32 HB2 -0.06 -0.10 0.10 -0.04 3.95 3.86 1ss6A4 SER 32 HB3 -0.05 0.16 0.03 -0.04 3.93 4.03 1ss6A4 TYR 33 H -0.09 0.94 0.48 -0.55 8.29 9.08 1ss6A4 TYR 33 HA 0.18 0.05 0.23 -0.75 4.56 4.27 1ss6A4 TYR 33 HB2 0.09 0.08 0.13 -0.04 3.06 3.32 1ss6A4 TYR 33 HB3 0.11 0.01 0.19 -0.04 2.98 3.25 1ss6A4 TYR 33 HD2 0.22 0.06 -0.12 -0.04 7.15 7.27 1ss6A4 TYR 33 HE2 0.24 0.11 -0.17 -0.04 6.85 6.98 1ss6A4 GLN 34 H 0.08 0.02 -1.02 -0.55 8.47 7.00 1ss6A4 GLN 34 HA 0.10 0.25 0.90 -0.75 4.36 4.85 1ss6A4 GLN 34 HB2 0.04 -0.07 -0.00 -0.04 2.15 2.07 1ss6A4 GLN 34 HB3 0.04 0.02 0.01 -0.04 2.02 2.05 1ss6A4 GLN 34 HG2 0.09 -0.06 -0.23 -0.04 2.40 2.16 1ss6A4 GLN 34 HG3 0.05 0.00 -0.04 -0.04 2.39 2.36 1ss6A4 GLN 34 HE21 0.10 -0.03 -0.10 -0.04 6.97 6.90 1ss6A4 GLN 34 HE22 0.07 0.01 -0.02 -0.04 7.69 7.71 1ss6A4 ASP 35 H 0.04 0.18 0.13 -0.55 8.40 8.20 1ss6A4 ASP 35 HA 0.03 0.15 0.46 -0.75 4.63 4.51 1ss6A4 ASP 35 HB2 -0.01 0.05 0.17 -0.04 2.71 2.88 1ss6A4 ASP 35 HB3 -0.00 0.15 0.24 -0.04 2.70 3.04 1ss6A4 PRO 36 HA 0.06 0.13 0.37 -0.51 4.44 4.49 1ss6A4 PRO 36 HB2 0.03 0.02 -0.01 -0.04 2.28 2.28 1ss6A4 PRO 36 HB3 0.03 0.07 0.13 -0.04 2.02 2.21 1ss6A4 PRO 36 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 1ss6A4 PRO 36 HG3 0.03 0.14 0.13 -0.04 2.03 2.29 1ss6A4 PRO 36 HD2 0.02 0.05 0.22 -0.04 3.68 3.93 1ss6A4 PRO 36 HD3 0.03 0.22 0.31 -0.04 3.65 4.16 1ss6A4 SER 37 H 0.05 0.05 -0.44 -0.55 8.46 7.57 1ss6A4 SER 37 HA 0.04 0.19 0.59 -0.75 4.49 4.56 1ss6A4 SER 37 HB2 0.06 -0.04 0.07 -0.04 3.95 4.00 1ss6A4 SER 37 HB3 0.05 0.07 0.05 -0.04 3.93 4.06 1ss6A4 ASN 38 H 0.12 0.16 -0.06 -0.55 8.53 8.21 1ss6A4 ASN 38 HA 0.66 0.09 0.55 -0.75 4.76 5.31 1ss6A4 ASN 38 HB2 0.27 -0.00 0.10 -0.04 2.88 3.20 1ss6A4 ASN 38 HB3 0.00 -0.01 0.09 -0.04 2.79 2.83 1ss6A4 ASN 38 HD21 -0.02 -0.18 0.03 -0.04 7.03 6.81 1ss6A4 ASN 38 HD22 0.04 0.52 0.08 -0.04 7.74 8.34 1ss6A4 ALA 39 H 0.18 0.23 -0.49 -0.55 8.40 7.78 1ss6A4 ALA 39 HA 0.20 0.04 0.36 -0.75 4.34 4.19 1ss6A4 ALA 39 HB3 0.09 0.11 -0.02 -0.04 1.41 1.55 1ss6A4 GLN 40 H 0.08 0.35 -0.61 -0.55 8.47 7.74 1ss6A4 GLN 40 HA -0.03 0.08 0.47 -0.75 4.36 4.12 1ss6A4 GLN 40 HB2 -0.09 0.09 0.13 -0.04 2.15 2.24 1ss6A4 GLN 40 HB3 -0.29 0.04 0.14 -0.04 2.02 1.87 1ss6A4 GLN 40 HG2 -0.14 -0.02 0.02 -0.04 2.40 2.23 1ss6A4 GLN 40 HG3 -0.17 0.04 0.03 -0.04 2.39 2.25 1ss6A4 GLN 40 HE21 -0.65 -0.18 -0.01 -0.04 6.97 6.08 1ss6A4 GLN 40 HE22 -0.40 0.12 0.01 -0.04 7.69 7.37 1ss6A4 PHE 41 H 0.12 0.23 -0.15 -0.55 8.34 7.99 1ss6A4 PHE 41 HA 0.04 -0.02 0.43 -0.75 4.62 4.32 1ss6A4 PHE 41 HB2 0.38 0.18 0.17 -0.04 3.15 3.85 1ss6A4 PHE 41 HB3 -0.00 -0.01 -0.01 -0.04 3.06 3.00 1ss6A4 PHE 41 HD2 0.22 -0.02 0.11 -0.04 7.28 7.55 1ss6A4 PHE 41 HE2 0.09 -0.04 -0.04 -0.04 7.38 7.35 1ss6A4 PHE 41 HZ 0.07 0.09 -0.01 -0.04 7.32 7.44 1ss6A4 LEU 42 H 0.25 0.53 -0.08 -0.55 8.37 8.53 1ss6A4 LEU 42 HA -0.10 0.01 0.24 -0.75 4.35 3.75 1ss6A4 LEU 42 HB2 0.13 0.05 0.11 -0.04 1.64 1.89 1ss6A4 LEU 42 HB3 0.04 0.03 -0.02 -0.04 1.64 1.65 1ss6A4 LEU 42 HG 0.35 0.03 -0.08 -0.04 1.64 1.89 1ss6A4 LEU 42 HD13 0.34 -0.01 -0.08 -0.04 0.93 1.14 1ss6A4 LEU 42 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 1ss6A4 GLU 43 H 0.05 0.52 -0.38 -0.55 8.60 8.23 1ss6A4 GLU 43 HA 0.00 0.06 0.46 -0.75 4.29 4.06 1ss6A4 GLU 43 HB2 0.02 0.02 0.09 -0.04 2.09 2.17 1ss6A4 GLU 43 HB3 0.00 0.06 0.17 -0.04 1.99 2.18 1ss6A4 GLU 43 HG2 -0.00 -0.01 -0.22 -0.04 2.34 2.06 1ss6A4 GLU 43 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 1ss6A4 SER 44 H 0.00 0.60 0.02 -0.55 8.46 8.54 1ss6A4 SER 44 HA -0.01 -0.02 0.34 -0.75 4.49 4.06 1ss6A4 SER 44 HB2 0.02 0.04 0.15 -0.04 3.95 4.11 1ss6A4 SER 44 HB3 0.00 -0.06 -0.24 -0.04 3.93 3.59 1ss6A4 ILE 45 H 0.01 0.75 -0.16 -0.55 8.25 8.30 1ss6A4 ILE 45 HA -0.00 0.18 0.35 -0.75 4.18 3.95 1ss6A4 ILE 45 HB -0.07 0.04 -0.03 -0.04 1.89 1.79 1ss6A4 ILE 45 HG12 0.04 -0.01 0.01 -0.04 1.49 1.48 1ss6A4 ILE 45 HG13 0.06 0.15 0.10 -0.04 1.21 1.47 1ss6A4 ILE 45 HG23 -0.05 -0.01 -0.06 -0.04 0.93 0.77 1ss6A4 ILE 45 HD13 -0.07 -0.05 -0.15 -0.04 0.88 0.56 1ss6A4 ARG 46 H -0.02 0.31 -0.34 -0.55 8.46 7.86 1ss6A4 ARG 46 HA -0.03 0.00 0.49 -0.75 4.34 4.05 1ss6A4 ARG 46 HB2 -0.03 0.00 0.16 -0.04 1.90 2.00 1ss6A4 ARG 46 HB3 -0.01 0.11 0.30 -0.04 1.80 2.15 1ss6A4 ARG 46 HG2 -0.01 0.02 -0.26 -0.04 1.67 1.37 1ss6A4 ARG 46 HG3 -0.02 -0.05 0.02 -0.04 1.67 1.57 1ss6A4 ARG 46 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.11 1ss6A4 ARG 46 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1ss6A4 ARG 47 H -0.01 0.62 -0.04 -0.55 8.46 8.47 1ss6A4 ARG 47 HA -0.01 0.01 0.42 -0.75 4.34 4.01 1ss6A4 ARG 47 HB2 -0.01 -0.04 0.13 -0.04 1.90 1.94 1ss6A4 ARG 47 HB3 -0.01 -0.05 0.05 -0.04 1.80 1.75 1ss6A4 ARG 47 HG2 -0.01 0.48 0.05 -0.04 1.67 2.16 1ss6A4 ARG 47 HG3 -0.01 -0.10 -0.03 -0.04 1.67 1.49 1ss6A4 ARG 47 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.16 1ss6A4 ARG 47 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 1ss6A4 GLY 48 H -0.01 0.35 -0.23 -0.55 8.43 8.00 1ss6A4 GLY 48 HA2 -0.01 0.06 0.28 -0.51 4.01 3.83 1ss6A4 GLY 48 HA3 -0.01 0.14 0.88 -0.51 4.01 4.51 1ss6A4 GLU 49 H -0.00 0.31 0.18 -0.55 8.60 8.54 1ss6A4 GLU 49 HA -0.00 0.14 0.71 -0.75 4.29 4.38 1ss6A4 GLU 49 HB2 -0.00 -0.04 0.02 -0.04 2.09 2.02 1ss6A4 GLU 49 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.95 1ss6A4 GLU 49 HG2 -0.00 0.03 -0.06 -0.04 2.34 2.27 1ss6A4 GLU 49 HG3 -0.01 0.00 -0.10 -0.04 2.34 2.19 1ss6A4 VAL 50 H 0.00 0.15 0.10 -0.55 8.24 7.94 1ss6A4 VAL 50 HA 0.03 0.23 0.88 -0.75 4.13 4.51 1ss6A4 VAL 50 HB 0.01 0.08 0.05 -0.04 2.12 2.22 1ss6A4 VAL 50 HG13 0.01 -0.01 0.09 -0.04 0.97 1.02 1ss6A4 VAL 50 HG23 0.03 0.01 -0.08 -0.04 0.95 0.87 1ss6A4 PRO 51 HA -0.03 0.07 0.42 -0.51 4.44 4.39 1ss6A4 PRO 51 HB2 0.27 -0.13 0.04 -0.04 2.28 2.42 1ss6A4 PRO 51 HB3 -0.05 0.03 0.05 -0.04 2.02 2.01 1ss6A4 PRO 51 HG2 0.31 0.02 0.06 -0.04 2.03 2.38 1ss6A4 PRO 51 HG3 0.13 0.10 0.08 -0.04 2.03 2.31 1ss6A4 PRO 51 HD2 0.09 0.06 0.18 -0.04 3.68 3.97 1ss6A4 PRO 51 HD3 0.05 0.47 0.08 -0.04 3.65 4.21 1ss6A4 ALA 52 H -0.06 0.20 0.18 -0.55 8.40 8.17 1ss6A4 ALA 52 HA 0.01 0.13 0.27 -0.75 4.34 4.00 1ss6A4 ALA 52 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 1ss6A4 GLU 53 H 0.00 0.02 -0.36 -0.55 8.60 7.72 1ss6A4 GLU 53 HA 0.08 0.18 0.33 -0.75 4.29 4.13 1ss6A4 GLU 53 HB2 0.52 -0.09 0.00 -0.04 2.09 2.48 1ss6A4 GLU 53 HB3 0.28 0.11 -0.00 -0.04 1.99 2.33 1ss6A4 GLU 53 HG2 -0.09 -0.11 0.01 -0.04 2.34 2.11 1ss6A4 GLU 53 HG3 0.34 0.02 0.01 -0.04 2.34 2.67 1ss6A4 LEU 54 H 0.16 0.24 -0.28 -0.55 8.37 7.94 1ss6A4 LEU 54 HA 0.09 0.13 0.58 -0.75 4.35 4.38 1ss6A4 LEU 54 HB2 0.07 0.06 -0.14 -0.04 1.64 1.58 1ss6A4 LEU 54 HB3 0.09 -0.09 -0.00 -0.04 1.64 1.60 1ss6A4 LEU 54 HG 0.14 0.32 0.08 -0.04 1.64 2.15 1ss6A4 LEU 54 HD13 0.09 0.01 -0.04 -0.04 0.93 0.95 1ss6A4 LEU 54 HD23 0.33 -0.06 -0.06 -0.04 0.89 1.07 1ss6A4 ARG 55 H 0.06 0.48 -0.08 -0.55 8.46 8.37 1ss6A4 ARG 55 HA 0.03 0.05 0.42 -0.75 4.34 4.09 1ss6A4 ARG 55 HB2 0.03 0.04 -0.10 -0.04 1.90 1.83 1ss6A4 ARG 55 HB3 0.02 -0.03 -0.00 -0.04 1.80 1.75 1ss6A4 ARG 55 HG2 0.02 0.01 0.04 -0.04 1.67 1.70 1ss6A4 ARG 55 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.61 1ss6A4 ARG 55 HD2 0.01 -0.03 -0.16 -0.04 3.22 3.00 1ss6A4 ARG 55 HD3 0.03 0.08 -0.42 -0.04 3.22 2.87 1ss6A4 ARG 56 H 0.05 0.61 -0.21 -0.55 8.46 8.35 1ss6A4 ARG 56 HA 0.05 0.15 0.57 -0.75 4.34 4.35 1ss6A4 ARG 56 HB2 0.04 0.09 0.07 -0.04 1.90 2.06 1ss6A4 ARG 56 HB3 0.04 -0.01 0.13 -0.04 1.80 1.92 1ss6A4 ARG 56 HG2 0.02 -0.09 0.01 -0.04 1.67 1.57 1ss6A4 ARG 56 HG3 0.01 -0.09 -0.00 -0.04 1.67 1.55 1ss6A4 ARG 56 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 1ss6A4 ARG 56 HD3 0.02 0.10 -0.09 -0.04 3.22 3.21 1ss6A4 LEU 57 H 0.06 0.11 -1.19 -0.55 8.37 6.79 1ss6A4 LEU 57 HA 0.03 0.21 0.82 -0.75 4.35 4.65 1ss6A4 LEU 57 HB2 0.04 0.30 0.14 -0.04 1.64 2.09 1ss6A4 LEU 57 HB3 0.02 -0.01 0.17 -0.04 1.64 1.79 1ss6A4 LEU 57 HG -0.04 0.05 0.05 -0.04 1.64 1.65 1ss6A4 LEU 57 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 1ss6A4 LEU 57 HD23 -0.06 -0.03 -0.23 -0.04 0.89 0.52 1ss6A4 ALA 58 H 0.03 0.51 0.11 -0.55 8.40 8.50 1ss6A4 ALA 58 HA -0.02 -0.07 0.57 -0.75 4.34 4.07 1ss6A4 ALA 58 HB3 0.02 -0.02 -0.04 -0.04 1.41 1.33 1ss6A4 HIS 59 H 0.04 0.04 0.26 -0.55 8.41 8.20 1ss6A4 HIS 59 HA -0.01 0.32 0.61 -0.75 4.63 4.80 1ss6A4 HIS 59 HB2 -0.02 -0.02 0.32 -0.04 3.26 3.50 1ss6A4 HIS 59 HB3 -0.00 -0.13 0.15 -0.04 3.20 3.18 1ss6A4 HIS 59 HD2 -0.04 0.10 -0.57 -0.04 6.97 6.42 1ss6A4 HIS 59 HE1 -0.05 -0.03 -0.03 -0.04 7.75 7.59 1ss6A4 GLY 60 H 0.08 -0.03 -0.04 -0.55 8.43 7.90 1ss6A4 GLY 60 HA2 0.05 0.30 0.72 -0.51 4.01 4.57 1ss6A4 GLY 60 HA3 0.05 -0.32 0.36 -0.51 4.01 3.59 1ss6A4 GLY 61 H 0.04 -0.05 -0.30 -0.55 8.43 7.57 1ss6A4 GLY 61 HA2 0.02 0.13 0.20 -0.51 4.01 3.85 1ss6A4 GLY 61 HA3 0.02 0.17 0.50 -0.51 4.01 4.18 1ss6A4 GLN 62 H 0.01 0.29 -0.11 -0.55 8.47 8.12 1ss6A4 GLN 62 HA -0.01 0.08 0.43 -0.75 4.36 4.10 1ss6A4 GLN 62 HB2 0.00 0.07 0.17 -0.04 2.15 2.35 1ss6A4 GLN 62 HB3 0.01 0.04 0.37 -0.04 2.02 2.39 1ss6A4 GLN 62 HG2 -0.04 -0.10 -0.09 -0.04 2.40 2.13 1ss6A4 GLN 62 HG3 -0.03 0.03 -0.03 -0.04 2.39 2.31 1ss6A4 GLN 62 HE21 0.01 0.01 -0.02 -0.04 6.97 6.94 1ss6A4 GLN 62 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.59 1ss6A4 VAL 63 H -0.02 0.27 0.23 -0.55 8.24 8.18 1ss6A4 VAL 63 HA -0.03 0.16 0.94 -0.75 4.13 4.46 1ss6A4 VAL 63 HB 0.01 0.01 -0.04 -0.04 2.12 2.06 1ss6A4 VAL 63 HG13 0.01 0.04 0.12 -0.04 0.97 1.10 1ss6A4 VAL 63 HG23 0.02 -0.04 -0.32 -0.04 0.95 0.57 1ss6A4 ASN 64 H -0.15 0.75 0.26 -0.55 8.53 8.85 1ss6A4 ASN 64 HA -0.09 0.20 0.97 -0.75 4.76 5.09 1ss6A4 ASN 64 HB2 -0.23 -0.01 -0.04 -0.04 2.88 2.56 1ss6A4 ASN 64 HB3 -0.68 -0.02 0.09 -0.04 2.79 2.14 1ss6A4 ASN 64 HD21 -0.38 -0.03 -0.08 -0.04 7.03 6.49 1ss6A4 ASN 64 HD22 -0.04 0.03 -0.08 -0.04 7.74 7.61 1ss6A4 LEU 65 H -0.04 0.25 0.18 -0.55 8.37 8.21 1ss6A4 LEU 65 HA 0.01 0.08 1.01 -0.75 4.35 4.68 1ss6A4 LEU 65 HB2 0.02 -0.04 -0.01 -0.04 1.64 1.57 1ss6A4 LEU 65 HB3 0.00 0.05 0.13 -0.04 1.64 1.78 1ss6A4 LEU 65 HG 0.03 0.13 0.02 -0.04 1.64 1.77 1ss6A4 LEU 65 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 1ss6A4 LEU 65 HD23 -0.01 -0.01 -0.35 -0.04 0.89 0.49 1ss6A4 ASP 66 H 0.05 0.56 0.29 -0.55 8.40 8.75 1ss6A4 ASP 66 HA 0.04 0.18 0.94 -0.75 4.63 5.04 1ss6A4 ASP 66 HB2 0.10 -0.06 -0.01 -0.04 2.71 2.69 1ss6A4 ASP 66 HB3 0.08 0.06 -0.07 -0.04 2.70 2.73 1ss6A4 MET 67 H 0.02 0.18 0.16 -0.55 8.47 8.27 1ss6A4 MET 67 HA -0.01 0.38 1.04 -0.75 4.52 5.19 1ss6A4 MET 67 HB2 -0.01 -0.02 0.11 -0.04 2.15 2.18 1ss6A4 MET 67 HB3 -0.03 0.01 -0.04 -0.04 2.03 1.92 1ss6A4 MET 67 HG2 -0.03 0.01 -0.09 -0.04 2.63 2.48 1ss6A4 MET 67 HG3 -0.02 -0.01 -0.18 -0.04 2.56 2.31 1ss6A4 MET 67 HE3 -0.07 0.00 -0.10 -0.04 2.10 1.89 1ss6A4 GLU 68 H -0.04 0.77 0.47 -0.55 8.60 9.25 1ss6A4 GLU 68 HA -0.05 0.06 0.87 -0.75 4.29 4.42 1ss6A4 GLU 68 HB2 0.02 -0.10 -0.03 -0.04 2.09 1.95 1ss6A4 GLU 68 HB3 -0.00 0.15 -0.05 -0.04 1.99 2.04 1ss6A4 GLU 68 HG2 0.07 0.01 -0.73 -0.04 2.34 1.65 1ss6A4 GLU 68 HG3 0.06 0.01 -0.49 -0.04 2.34 1.88 1ss6A4 ASP 69 H -0.23 0.15 0.21 -0.55 8.40 7.98 1ss6A4 ASP 69 HA -0.13 0.22 1.12 -0.75 4.63 5.09 1ss6A4 ASP 69 HB2 -0.08 0.02 0.08 -0.04 2.71 2.69 1ss6A4 ASP 69 HB3 -0.08 0.07 0.01 -0.04 2.70 2.66 1ss6A4 HIS 70 H -0.12 0.87 0.17 -0.55 8.41 8.79 1ss6A4 HIS 70 HA 0.02 0.13 0.76 -0.75 4.63 4.78 1ss6A4 HIS 70 HB2 -0.65 -0.04 -0.08 -0.04 3.26 2.45 1ss6A4 HIS 70 HB3 0.23 0.02 0.06 -0.04 3.20 3.47 1ss6A4 HIS 70 HD2 -0.39 -0.13 -0.33 -0.04 6.97 6.08 1ss6A4 HIS 70 HE1 -0.01 -0.01 -0.08 -0.04 7.75 7.61 1ss6A4 ARG 71 H 0.08 0.18 -0.03 -0.55 8.46 8.13 1ss6A4 ARG 71 HA 0.27 -0.11 0.34 -0.75 4.34 4.08 1ss6A4 ARG 71 HB2 0.08 -0.04 0.08 -0.04 1.90 1.99 1ss6A4 ARG 71 HB3 0.13 0.06 -0.10 -0.04 1.80 1.85 1ss6A4 ARG 71 HG2 0.17 0.30 -0.48 -0.04 1.67 1.62 1ss6A4 ARG 71 HG3 0.07 -0.05 -0.09 -0.04 1.67 1.56 1ss6A4 ARG 71 HD2 0.05 0.03 -0.07 -0.04 3.22 3.20 1ss6A4 ARG 71 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.15 1ss6A4 ASP 72 H 0.10 0.11 0.04 -0.55 8.40 8.10 1ss6A4 ASP 72 HA 0.09 0.14 0.43 -0.75 4.63 4.54 1ss6A4 ASP 72 HB2 0.06 0.00 0.08 -0.04 2.71 2.81 1ss6A4 ASP 72 HB3 0.07 -0.01 0.01 -0.04 2.70 2.73 1ss6A4 GLU 73 H 0.20 -0.13 -0.66 -0.55 8.60 7.47 1ss6A4 GLU 73 HA 0.14 0.09 0.38 -0.75 4.29 4.16 1ss6A4 GLU 73 HB2 0.43 -0.09 -0.05 -0.04 2.09 2.34 1ss6A4 GLU 73 HB3 0.33 0.15 -0.07 -0.04 1.99 2.35 1ss6A4 GLU 73 HG2 0.50 0.02 -0.01 -0.04 2.34 2.81 1ss6A4 GLU 73 HG3 0.19 0.06 -0.02 -0.04 2.34 2.53 1ss6A4 ASP 74 H 0.33 0.10 -0.38 -0.55 8.40 7.90 1ss6A4 ASP 74 HA 0.22 -0.16 0.36 -0.75 4.63 4.30 1ss6A4 ASP 74 HB2 -0.03 -0.18 0.18 -0.04 2.71 2.64 1ss6A4 ASP 74 HB3 0.06 0.06 -0.07 -0.04 2.70 2.72 1ss6A4 PHE 75 H -0.29 0.05 0.12 -0.55 8.34 7.66 1ss6A4 PHE 75 HA -2.56 -0.11 0.15 -0.75 4.62 1.34 1ss6A4 PHE 75 HB2 -0.90 -0.09 0.10 -0.04 3.15 2.21 1ss6A4 PHE 75 HB3 -0.49 0.08 0.11 -0.04 3.06 2.72 1ss6A4 PHE 75 HD2 -0.64 0.00 -0.06 -0.04 7.28 6.55 1ss6A4 PHE 75 HE2 -0.12 0.03 -0.02 -0.04 7.38 7.23 1ss6A4 PHE 75 HZ -0.12 0.06 -0.03 -0.04 7.32 7.19 1ss6A4 VAL 76 H -1.17 -0.11 0.14 -0.55 8.24 6.54 1ss6A4 VAL 76 HA -0.54 0.15 0.61 -0.75 4.13 3.59 1ss6A4 VAL 76 HB -0.15 0.19 -0.10 -0.04 2.12 2.02 1ss6A4 VAL 76 HG13 0.06 0.00 -0.04 -0.04 0.97 0.95 1ss6A4 VAL 76 HG23 -0.14 0.02 0.01 -0.04 0.95 0.80 1ss6A4 LYS 77 H 0.05 -0.02 0.12 -0.55 8.42 8.01 1ss6A4 LYS 77 HA 0.12 0.04 0.33 -0.75 4.32 4.06 1ss6A4 LYS 77 HB2 -0.68 0.03 -0.45 -0.04 1.87 0.72 1ss6A4 LYS 77 HB3 -0.14 -0.02 0.02 -0.04 1.79 1.61 1ss6A4 LYS 77 HG2 0.22 0.07 0.07 -0.04 1.46 1.78 1ss6A4 LYS 77 HG3 0.37 -0.17 -0.00 -0.04 1.46 1.61 1ss6A4 LYS 77 HD2 0.29 -0.00 0.19 -0.04 1.69 2.12 1ss6A4 LYS 77 HD3 0.20 -0.05 0.04 -0.04 1.68 1.83 1ss6A4 LYS 77 HE2 -0.00 -0.24 0.14 -0.04 2.99 2.85 1ss6A4 LYS 77 HE3 0.09 0.07 0.12 -0.04 2.99 3.24 1ss6A4 PRO 78 HA -0.12 -0.05 0.72 -0.51 4.44 4.48 1ss6A4 PRO 78 HB2 -0.17 0.06 0.17 -0.04 2.28 2.30 1ss6A4 PRO 78 HB3 0.13 0.07 0.10 -0.04 2.02 2.28 1ss6A4 PRO 78 HG2 0.08 0.08 0.09 -0.04 2.03 2.24 1ss6A4 PRO 78 HG3 0.09 0.10 0.05 -0.04 2.03 2.23 1ss6A4 PRO 78 HD2 0.00 0.15 0.24 -0.04 3.68 4.03 1ss6A4 PRO 78 HD3 0.08 0.07 0.16 -0.04 3.65 3.91 1ss6A4 LYS 79 H -0.20 0.17 0.12 -0.55 8.42 7.95 1ss6A4 LYS 79 HA -0.18 0.10 0.40 -0.75 4.32 3.88 1ss6A4 LYS 79 HB2 -0.20 0.06 -0.04 -0.04 1.87 1.65 1ss6A4 LYS 79 HB3 -0.12 0.06 0.12 -0.04 1.79 1.81 1ss6A4 LYS 79 HG2 -0.04 0.06 0.05 -0.04 1.46 1.49 1ss6A4 LYS 79 HG3 -0.13 -0.12 -0.15 -0.04 1.46 1.02 1ss6A4 LYS 79 HD2 0.02 -0.06 -0.05 -0.04 1.69 1.56 1ss6A4 LYS 79 HD3 -0.16 0.13 -0.04 -0.04 1.68 1.57 1ss6A4 LYS 79 HE2 -0.04 -0.00 0.00 -0.04 2.99 2.91 1ss6A4 LYS 79 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1ss6A4 GLY 80 H -0.23 0.15 0.29 -0.55 8.43 8.10 1ss6A4 GLY 80 HA2 -0.18 0.23 0.89 -0.51 4.01 4.43 1ss6A4 GLY 80 HA3 -0.09 0.00 0.34 -0.51 4.01 3.76 1ss6A4 ALA 81 H -0.33 0.46 0.24 -0.55 8.40 8.23 1ss6A4 ALA 81 HA 0.01 0.20 0.86 -0.75 4.34 4.66 1ss6A4 ALA 81 HB3 -0.07 0.01 0.09 -0.04 1.41 1.40 1ss6A4 PHE 82 H -0.37 0.56 0.18 -0.55 8.34 8.15 1ss6A4 PHE 82 HA 0.06 -0.11 0.33 -0.75 4.62 4.14 1ss6A4 PHE 82 HB2 0.05 0.23 -0.06 -0.04 3.15 3.32 1ss6A4 PHE 82 HB3 0.10 -0.04 0.07 -0.04 3.06 3.15 1ss6A4 PHE 82 HD2 0.03 0.03 -0.29 -0.04 7.28 7.01 1ss6A4 PHE 82 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.28 1ss6A4 PHE 82 HZ 0.01 -0.00 -0.00 -0.04 7.32 7.28 1ss6A4 LYS 83 H 0.02 0.13 -0.03 -0.55 8.42 7.98 1ss6A4 LYS 83 HA 0.05 0.16 0.22 -0.75 4.32 3.99 1ss6A4 LYS 83 HB2 0.00 0.00 0.01 -0.04 1.87 1.85 1ss6A4 LYS 83 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 1ss6A4 LYS 83 HG2 -0.05 0.04 -0.03 -0.04 1.46 1.38 1ss6A4 LYS 83 HG3 -0.01 -0.10 0.02 -0.04 1.46 1.33 1ss6A4 LYS 83 HD2 -0.04 -0.05 -0.11 -0.04 1.69 1.44 1ss6A4 LYS 83 HD3 0.00 0.02 -0.37 -0.04 1.68 1.30 1ss6A4 LYS 83 HE2 0.02 -0.03 -0.11 -0.04 2.99 2.83 1ss6A4 LYS 83 HE3 0.00 0.03 -0.10 -0.04 2.99 2.89 1ss6A4 ALA 84 H 0.07 0.12 -0.13 -0.55 8.40 7.92 1ss6A4 ALA 84 HA -0.15 0.15 0.43 -0.75 4.34 4.02 1ss6A4 ALA 84 HB3 -0.03 0.03 -0.08 -0.04 1.41 1.29 1ss6A4 PHE 85 H -0.57 0.22 -0.02 -0.55 8.34 7.42 1ss6A4 PHE 85 HA 0.07 0.14 0.55 -0.75 4.62 4.63 1ss6A4 PHE 85 HB2 0.04 -0.00 0.11 -0.04 3.15 3.26 1ss6A4 PHE 85 HB3 0.06 0.04 -0.08 -0.04 3.06 3.04 1ss6A4 PHE 85 HD2 0.04 -0.01 -0.12 -0.04 7.28 7.15 1ss6A4 PHE 85 HE2 -0.00 0.04 -0.05 -0.04 7.38 7.33 1ss6A4 PHE 85 HZ -0.01 0.03 -0.03 -0.04 7.32 7.26 1ss6A4 THR 86 H 0.06 0.12 -0.11 -0.55 8.28 7.81 1ss6A4 THR 86 HA -0.00 0.18 0.80 -0.75 4.39 4.61 1ss6A4 THR 86 HB -0.06 0.21 -0.05 -0.04 4.32 4.38 1ss6A4 THR 86 HG23 -0.15 -0.01 -0.01 -0.04 1.22 1.01 1ss6A4 GLY 87 H 0.01 0.31 0.21 -0.55 8.43 8.41 1ss6A4 GLY 87 HA2 -0.12 -0.05 0.89 -0.51 4.01 4.23 1ss6A4 GLY 87 HA3 -0.03 0.27 0.45 -0.51 4.01 4.20 1ss6A4 GLU 88 H -0.09 0.07 0.09 -0.55 8.60 8.12 1ss6A4 GLU 88 HA -0.05 0.02 0.38 -0.75 4.29 3.90 1ss6A4 GLU 88 HB2 -0.02 -0.01 -0.09 -0.04 2.09 1.93 1ss6A4 GLU 88 HB3 -0.02 0.30 0.25 -0.04 1.99 2.48 1ss6A4 GLU 88 HG2 -0.01 0.03 -0.00 -0.04 2.34 2.31 1ss6A4 GLU 88 HG3 -0.02 0.01 -0.15 -0.04 2.34 2.13 1ss6A4 GLY 89 H -0.04 0.52 -0.91 -0.55 8.43 7.44 1ss6A4 GLY 89 HA2 -0.04 0.16 0.85 -0.51 4.01 4.48 1ss6A4 GLY 89 HA3 -0.03 0.09 0.21 -0.51 4.01 3.77 1ss6A4 GLN 90 H -0.06 0.20 -0.09 -0.55 8.47 7.97 1ss6A4 GLN 90 HA -0.06 0.16 0.62 -0.75 4.36 4.32 1ss6A4 GLN 90 HB2 -0.05 -0.01 0.01 -0.04 2.15 2.07 1ss6A4 GLN 90 HB3 -0.04 0.04 0.03 -0.04 2.02 2.01 1ss6A4 GLN 90 HG2 -0.13 -0.08 -0.08 -0.04 2.40 2.07 1ss6A4 GLN 90 HG3 -0.16 0.03 0.04 -0.04 2.39 2.26 1ss6A4 GLN 90 HE21 -0.28 -0.18 -0.02 -0.04 6.97 6.45 1ss6A4 GLN 90 HE22 -0.38 0.63 -0.03 -0.04 7.69 7.87 1ss6A4 LYS 91 H -0.03 0.05 -0.11 -0.55 8.42 7.78 1ss6A4 LYS 91 HA -0.02 0.21 0.84 -0.75 4.32 4.60 1ss6A4 LYS 91 HB2 -0.01 0.03 -0.01 -0.04 1.87 1.84 1ss6A4 LYS 91 HB3 -0.01 0.01 0.17 -0.04 1.79 1.91 1ss6A4 LYS 91 HG2 -0.01 -0.06 -0.15 -0.04 1.46 1.21 1ss6A4 LYS 91 HG3 -0.01 0.05 -0.02 -0.04 1.46 1.45 1ss6A4 LYS 91 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 1ss6A4 LYS 91 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 1ss6A4 LYS 91 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1ss6A4 LYS 91 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1ss6A4 LEU 92 H -0.02 0.30 -0.23 -0.55 8.37 7.87 1ss6A4 LEU 92 HA -0.02 0.18 0.62 -0.75 4.35 4.38 1ss6A4 LEU 92 HB2 -0.02 0.03 0.16 -0.04 1.64 1.76 1ss6A4 LEU 92 HB3 -0.02 0.02 -0.06 -0.04 1.64 1.53 1ss6A4 LEU 92 HG -0.03 0.01 -0.13 -0.04 1.64 1.44 1ss6A4 LEU 92 HD13 -0.03 0.00 -0.17 -0.04 0.93 0.69 1ss6A4 LEU 92 HD23 -0.04 0.03 0.01 -0.04 0.89 0.85 1ss6A4 GLY 93 H -0.01 0.05 -0.53 -0.55 8.43 7.39 1ss6A4 GLY 93 HA2 -0.01 0.29 0.89 -0.51 4.01 4.67 1ss6A4 GLY 93 HA3 -0.01 -0.01 0.29 -0.51 4.01 3.77 1ss6A4 SER 94 H -0.01 0.24 -0.19 -0.55 8.46 7.95 1ss6A4 SER 94 HA -0.01 0.17 0.80 -0.75 4.49 4.70 1ss6A4 SER 94 HB2 -0.01 0.06 -0.05 -0.04 3.95 3.91 1ss6A4 SER 94 HB3 -0.01 -0.08 0.08 -0.04 3.93 3.88 1ss6A4 THR 95 H -0.00 0.11 0.03 -0.55 8.28 7.87 1ss6A4 THR 95 HA -0.00 -0.07 0.30 -0.75 4.39 3.86 1ss6A4 THR 95 HB -0.00 0.03 0.10 -0.04 4.32 4.40 1ss6A4 THR 95 HG23 -0.00 0.00 -0.01 -0.04 1.22 1.17 1ss6A4 ALA 96 H -0.00 -0.13 -0.15 -0.55 8.40 7.57 1ss6A4 ALA 96 HA -0.00 0.19 0.53 -0.75 4.34 4.30 1ss6A4 ALA 96 HB3 -0.00 0.06 -0.17 -0.04 1.41 1.26 1ss6A4 PRO 97 HA -0.00 0.02 0.43 -0.51 4.44 4.38 1ss6A4 PRO 97 HB2 -0.00 0.04 0.23 -0.04 2.28 2.52 1ss6A4 PRO 97 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 1ss6A4 PRO 97 HG2 -0.00 0.07 0.08 -0.04 2.03 2.13 1ss6A4 PRO 97 HG3 -0.00 0.01 0.05 -0.04 2.03 2.05 1ss6A4 PRO 97 HD2 -0.00 0.16 0.11 -0.04 3.68 3.91 1ss6A4 PRO 97 HD3 -0.00 0.12 0.03 -0.04 3.65 3.75 1ss6A4 GLN 98 H -0.00 0.28 0.35 -0.55 8.47 8.55 1ss6A4 GLN 98 HA -0.00 0.18 0.73 -0.75 4.36 4.51 1ss6A4 GLN 98 HB2 -0.00 0.17 0.10 -0.04 2.15 2.38 1ss6A4 GLN 98 HB3 -0.00 -0.26 0.23 -0.04 2.02 1.94 1ss6A4 GLN 98 HG2 -0.00 -0.04 -0.66 -0.04 2.40 1.65 1ss6A4 GLN 98 HG3 -0.00 -0.01 -0.10 -0.04 2.39 2.24 1ss6A4 GLN 98 HE21 -0.00 0.58 0.12 -0.04 6.97 7.63 1ss6A4 GLN 98 HE22 -0.00 -0.07 0.04 -0.04 7.69 7.62 1ss6A4 VAL 99 H -0.00 0.10 0.15 -0.55 8.24 7.94 1ss6A4 VAL 99 HA -0.00 0.12 0.57 -0.75 4.13 4.07 1ss6A4 VAL 99 HB -0.00 -0.05 0.12 -0.04 2.12 2.15 1ss6A4 VAL 99 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.89 1ss6A4 VAL 99 HG23 -0.00 0.01 0.06 -0.04 0.95 0.98 1ss6A4 LEU 100 H -0.00 0.01 0.01 -0.55 8.37 7.84 1ss6A4 LEU 100 HA -0.00 0.24 0.82 -0.75 4.35 4.66 1ss6A4 LEU 100 HB2 -0.00 -0.02 0.05 -0.04 1.64 1.62 1ss6A4 LEU 100 HB3 -0.00 0.02 0.05 -0.04 1.64 1.67 1ss6A4 LEU 100 HG -0.00 0.07 -0.04 -0.04 1.64 1.63 1ss6A4 LEU 100 HD13 -0.00 -0.04 -0.12 -0.04 0.93 0.73 1ss6A4 LEU 100 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 1ss6A4 SER 101 H -0.00 0.16 0.07 -0.55 8.46 8.14 1ss6A4 SER 101 HA -0.00 0.03 0.39 -0.75 4.49 4.15 1ss6A4 SER 101 HB2 -0.00 0.05 -0.10 -0.04 3.95 3.86 1ss6A4 SER 101 HB3 -0.00 0.27 0.11 -0.04 3.93 4.26 1ss6A4 THR 102 H -0.00 0.67 0.25 -0.55 8.28 8.65 1ss6A4 THR 102 HA -0.00 -0.02 -0.35 -0.75 4.39 3.26 1ss6A4 THR 102 HB -0.00 0.20 0.13 -0.04 4.32 4.60 1ss6A4 THR 102 HG23 -0.00 -0.01 0.01 -0.04 1.22 1.18