============================================================================= 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 -24.609 2.089 1.612 -99.200 -91.000 HIS 13 0.900 -7.971 7.474 -5.113 -99.200 -91.000 TRP 19 1.040 6.376 -1.447 4.449 -99.200 -91.000 TRP6 19 1.020 6.677 0.870 4.689 -99.200 -91.000 PHE 23 1.000 1.604 -6.931 1.408 -99.200 -91.000 TYR 33 0.840 7.113 -7.899 0.415 -99.200 -91.000 PHE 41 1.000 -3.713 -8.184 2.441 -99.200 -91.000 HIS 59 0.900 -15.386 4.132 2.101 -99.200 -91.000 HIS 70 0.900 8.092 4.581 1.671 -99.200 -91.000 PHE 75 1.000 4.128 -0.294 9.036 -99.200 -91.000 PHE 82 1.000 9.157 9.137 12.422 -99.200 -91.000 PHE 85 1.000 3.345 11.926 1.137 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ss6A13 GLY 1 HA2 0.01 0.06 0.04 -0.51 4.01 3.61 1ss6A13 GLY 1 HA3 0.01 0.04 0.18 -0.51 4.01 3.72 1ss6A13 SER 2 H 0.01 0.03 0.03 -0.55 8.46 7.98 1ss6A13 SER 2 HA 0.01 0.25 0.88 -0.75 4.49 4.86 1ss6A13 SER 2 HB2 0.00 0.07 -0.08 -0.04 3.95 3.90 1ss6A13 SER 2 HB3 0.00 -0.07 0.06 -0.04 3.93 3.88 1ss6A13 GLU 3 H 0.00 0.07 0.10 -0.55 8.60 8.23 1ss6A13 GLU 3 HA 0.00 0.10 0.46 -0.75 4.29 4.09 1ss6A13 GLU 3 HB2 0.00 0.04 0.01 -0.04 2.09 2.11 1ss6A13 GLU 3 HB3 0.00 0.02 0.11 -0.04 1.99 2.09 1ss6A13 GLU 3 HG2 0.00 0.01 0.10 -0.04 2.34 2.42 1ss6A13 GLU 3 HG3 0.01 -0.23 0.05 -0.04 2.34 2.12 1ss6A13 LYS 4 H 0.01 0.07 -0.29 -0.55 8.42 7.66 1ss6A13 LYS 4 HA 0.02 0.16 0.72 -0.75 4.32 4.47 1ss6A13 LYS 4 HB2 0.01 -0.01 0.08 -0.04 1.87 1.91 1ss6A13 LYS 4 HB3 0.02 0.09 0.00 -0.04 1.79 1.87 1ss6A13 LYS 4 HG2 0.02 0.06 -0.08 -0.04 1.46 1.43 1ss6A13 LYS 4 HG3 0.01 -0.08 -0.22 -0.04 1.46 1.12 1ss6A13 LYS 4 HD2 0.02 0.05 -0.01 -0.04 1.69 1.70 1ss6A13 LYS 4 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1ss6A13 LYS 4 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1ss6A13 LYS 4 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1ss6A13 ARG 5 H 0.01 0.27 -0.40 -0.55 8.46 7.78 1ss6A13 ARG 5 HA 0.01 0.30 0.16 -0.75 4.34 4.06 1ss6A13 ARG 5 HB2 0.01 0.10 0.01 -0.04 1.90 1.98 1ss6A13 ARG 5 HB3 0.01 -0.18 -0.08 -0.04 1.80 1.51 1ss6A13 ARG 5 HG2 0.01 -0.05 -0.05 -0.04 1.67 1.54 1ss6A13 ARG 5 HG3 0.01 0.03 -0.05 -0.04 1.67 1.62 1ss6A13 ARG 5 HD2 0.01 -0.04 0.04 -0.04 3.22 3.19 1ss6A13 ARG 5 HD3 0.01 0.28 0.14 -0.04 3.22 3.61 1ss6A13 GLN 6 H 0.03 -0.04 -0.46 -0.55 8.47 7.46 1ss6A13 GLN 6 HA 0.04 0.12 0.16 -0.75 4.36 3.92 1ss6A13 GLN 6 HB2 0.03 0.28 0.18 -0.04 2.15 2.60 1ss6A13 GLN 6 HB3 0.04 -0.13 -0.02 -0.04 2.02 1.87 1ss6A13 GLN 6 HG2 0.04 -0.00 0.00 -0.04 2.40 2.40 1ss6A13 GLN 6 HG3 0.08 0.01 -0.18 -0.04 2.39 2.26 1ss6A13 GLN 6 HE21 0.05 -0.02 -0.12 -0.04 6.97 6.84 1ss6A13 GLN 6 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 1ss6A13 HIS 7 H 0.07 0.28 -0.07 -0.55 8.41 8.14 1ss6A13 HIS 7 HA 0.01 -0.05 0.33 -0.75 4.63 4.17 1ss6A13 HIS 7 HB2 0.01 0.26 0.16 -0.04 3.26 3.65 1ss6A13 HIS 7 HB3 0.01 0.01 -0.10 -0.04 3.20 3.08 1ss6A13 HIS 7 HD2 0.01 -0.01 0.09 -0.04 6.97 7.01 1ss6A13 HIS 7 HE1 0.03 0.02 -0.03 -0.04 7.75 7.73 1ss6A13 SER 8 H -0.39 0.11 0.08 -0.55 8.46 7.71 1ss6A13 SER 8 HA -0.17 -0.09 0.24 -0.75 4.49 3.72 1ss6A13 SER 8 HB2 -0.10 0.20 0.11 -0.04 3.95 4.12 1ss6A13 SER 8 HB3 -0.08 0.50 0.02 -0.04 3.93 4.34 1ss6A13 SER 9 H -0.05 0.01 0.09 -0.55 8.46 7.96 1ss6A13 SER 9 HA 0.00 0.30 0.91 -0.75 4.49 4.94 1ss6A13 SER 9 HB2 0.00 0.07 0.07 -0.04 3.95 4.05 1ss6A13 SER 9 HB3 0.00 0.09 -0.24 -0.04 3.93 3.74 1ss6A13 GLN 10 H -0.00 -0.04 0.14 -0.55 8.47 8.02 1ss6A13 GLN 10 HA 0.02 0.27 0.74 -0.75 4.36 4.64 1ss6A13 GLN 10 HB2 -0.09 -0.02 0.14 -0.04 2.15 2.14 1ss6A13 GLN 10 HB3 0.00 0.07 0.19 -0.04 2.02 2.24 1ss6A13 GLN 10 HG2 -0.02 0.08 -0.01 -0.04 2.40 2.41 1ss6A13 GLN 10 HG3 -0.05 -0.14 -0.03 -0.04 2.39 2.13 1ss6A13 GLN 10 HE21 -0.04 0.01 0.02 -0.04 6.97 6.93 1ss6A13 GLN 10 HE22 -0.03 0.03 0.01 -0.04 7.69 7.66 1ss6A13 ASP 11 H 0.08 -0.07 -0.20 -0.55 8.40 7.65 1ss6A13 ASP 11 HA 0.06 -0.30 0.35 -0.75 4.63 3.99 1ss6A13 ASP 11 HB2 0.09 0.20 -0.29 -0.04 2.71 2.67 1ss6A13 ASP 11 HB3 0.07 0.08 0.24 -0.04 2.70 3.05 1ss6A13 VAL 12 H 0.06 0.51 0.31 -0.55 8.24 8.58 1ss6A13 VAL 12 HA 0.12 0.12 0.41 -0.75 4.13 4.03 1ss6A13 VAL 12 HB -0.15 0.11 -0.09 -0.04 2.12 1.95 1ss6A13 VAL 12 HG13 -0.05 -0.02 -0.08 -0.04 0.97 0.79 1ss6A13 VAL 12 HG23 -0.01 -0.01 -0.20 -0.04 0.95 0.69 1ss6A13 HIS 13 H 0.19 0.21 0.11 -0.55 8.41 8.37 1ss6A13 HIS 13 HA 0.00 0.28 1.01 -0.75 4.63 5.17 1ss6A13 HIS 13 HB2 0.02 -0.02 0.18 -0.04 3.26 3.40 1ss6A13 HIS 13 HB3 0.00 0.01 0.02 -0.04 3.20 3.19 1ss6A13 HIS 13 HD2 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1ss6A13 HIS 13 HE1 0.00 -0.00 -0.05 -0.04 7.75 7.66 1ss6A13 VAL 14 H -0.00 0.71 0.18 -0.55 8.24 8.58 1ss6A13 VAL 14 HA 0.06 0.15 0.98 -0.75 4.13 4.56 1ss6A13 VAL 14 HB 0.04 -0.19 0.04 -0.04 2.12 1.97 1ss6A13 VAL 14 HG13 0.02 0.01 -0.12 -0.04 0.97 0.84 1ss6A13 VAL 14 HG23 0.01 -0.00 -0.13 -0.04 0.95 0.79 1ss6A13 VAL 15 H 0.06 0.13 0.23 -0.55 8.24 8.11 1ss6A13 VAL 15 HA 0.02 0.11 1.01 -0.75 4.13 4.52 1ss6A13 VAL 15 HB 0.04 0.05 -0.08 -0.04 2.12 2.09 1ss6A13 VAL 15 HG13 0.09 -0.00 -0.00 -0.04 0.97 1.01 1ss6A13 VAL 15 HG23 0.03 0.00 -0.28 -0.04 0.95 0.66 1ss6A13 LEU 16 H 0.01 0.78 0.35 -0.55 8.37 8.96 1ss6A13 LEU 16 HA 0.05 0.38 1.30 -0.75 4.35 5.32 1ss6A13 LEU 16 HB2 0.02 -0.10 0.05 -0.04 1.64 1.57 1ss6A13 LEU 16 HB3 -0.02 0.09 0.23 -0.04 1.64 1.89 1ss6A13 LEU 16 HG 0.19 0.08 0.01 -0.04 1.64 1.88 1ss6A13 LEU 16 HD13 -0.14 -0.02 -0.10 -0.04 0.93 0.63 1ss6A13 LEU 16 HD23 -0.03 -0.02 -0.31 -0.04 0.89 0.50 1ss6A13 LYS 17 H -0.02 0.78 0.40 -0.55 8.42 9.03 1ss6A13 LYS 17 HA -0.23 0.13 1.11 -0.75 4.32 4.57 1ss6A13 LYS 17 HB2 -0.53 -0.12 0.05 -0.04 1.87 1.22 1ss6A13 LYS 17 HB3 -1.20 0.04 -0.02 -0.04 1.79 0.57 1ss6A13 LYS 17 HG2 -0.05 0.04 -0.16 -0.04 1.46 1.25 1ss6A13 LYS 17 HG3 0.02 -0.00 -0.32 -0.04 1.46 1.11 1ss6A13 LYS 17 HD2 0.43 -0.12 -0.11 -0.04 1.69 1.85 1ss6A13 LYS 17 HD3 -0.08 0.11 -0.01 -0.04 1.68 1.66 1ss6A13 LYS 17 HE2 0.16 -0.06 -0.12 -0.04 2.99 2.93 1ss6A13 LYS 17 HE3 0.21 0.00 0.09 -0.04 2.99 3.26 1ss6A13 LEU 18 H -0.32 0.75 0.43 -0.55 8.37 8.69 1ss6A13 LEU 18 HA -0.06 0.13 0.94 -0.75 4.35 4.61 1ss6A13 LEU 18 HB2 -0.00 0.03 0.09 -0.04 1.64 1.72 1ss6A13 LEU 18 HB3 -0.09 0.26 0.37 -0.04 1.64 2.14 1ss6A13 LEU 18 HG 0.04 -0.22 -0.15 -0.04 1.64 1.27 1ss6A13 LEU 18 HD13 0.16 0.05 0.02 -0.04 0.93 1.11 1ss6A13 LEU 18 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 1ss6A13 TRP 19 H 0.13 0.65 0.45 -0.55 7.97 8.64 1ss6A13 TRP 19 HA 0.12 0.10 0.99 -0.75 4.62 5.07 1ss6A13 TRP 19 HB2 -0.07 0.02 -0.18 -0.04 3.23 2.95 1ss6A13 TRP 19 HB3 0.01 -0.06 0.03 -0.04 3.23 3.17 1ss6A13 TRP 19 HD1 -0.23 -0.05 -0.81 -0.04 7.22 6.09 1ss6A13 TRP 19 HE1 -0.16 -0.02 -0.22 -0.04 10.20 9.76 1ss6A13 TRP 19 HE3 0.08 -0.02 -0.28 -0.04 7.59 7.33 1ss6A13 TRP 19 HZ2 0.29 0.03 -0.18 -0.04 7.44 7.55 1ss6A13 TRP 19 HZ3 -0.26 0.23 -0.17 -0.04 7.13 6.89 1ss6A13 TRP 19 HH2 -0.20 0.39 -0.04 -0.04 7.19 7.30 1ss6A13 LYS 20 H 0.33 0.39 0.19 -0.55 8.42 8.78 1ss6A13 LYS 20 HA 0.20 0.15 0.52 -0.75 4.32 4.43 1ss6A13 LYS 20 HB2 0.11 0.05 0.04 -0.04 1.87 2.03 1ss6A13 LYS 20 HB3 0.14 -0.07 -0.26 -0.04 1.79 1.56 1ss6A13 LYS 20 HG2 0.10 0.06 -0.05 -0.04 1.46 1.53 1ss6A13 LYS 20 HG3 0.16 0.07 0.09 -0.04 1.46 1.74 1ss6A13 LYS 20 HD2 0.07 -0.11 -0.17 -0.04 1.69 1.45 1ss6A13 LYS 20 HD3 0.06 0.03 -0.19 -0.04 1.68 1.53 1ss6A13 LYS 20 HE2 0.03 0.06 -0.03 -0.04 2.99 3.01 1ss6A13 LYS 20 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.92 1ss6A13 SER 21 H 0.18 0.02 -0.38 -0.55 8.46 7.74 1ss6A13 SER 21 HA 0.12 0.18 0.66 -0.75 4.49 4.70 1ss6A13 SER 21 HB2 0.04 0.12 -0.17 -0.04 3.95 3.90 1ss6A13 SER 21 HB3 -0.02 -0.02 0.10 -0.04 3.93 3.95 1ss6A13 GLY 22 H -0.13 0.37 -0.06 -0.55 8.43 8.06 1ss6A13 GLY 22 HA2 -0.97 -0.01 0.39 -0.51 4.01 2.90 1ss6A13 GLY 22 HA3 -0.32 0.19 0.56 -0.51 4.01 3.92 1ss6A13 PHE 23 H -0.49 0.58 0.34 -0.55 8.34 8.22 1ss6A13 PHE 23 HA 0.01 0.25 0.94 -0.75 4.62 5.06 1ss6A13 PHE 23 HB2 -0.05 0.11 0.13 -0.04 3.15 3.30 1ss6A13 PHE 23 HB3 0.08 -0.03 -0.04 -0.04 3.06 3.02 1ss6A13 PHE 23 HD2 -0.19 -0.02 -0.14 -0.04 7.28 6.89 1ss6A13 PHE 23 HE2 -0.25 -0.03 -0.11 -0.04 7.38 6.94 1ss6A13 PHE 23 HZ 0.14 0.02 0.05 -0.04 7.32 7.48 1ss6A13 SER 24 H 0.17 0.49 0.36 -0.55 8.46 8.93 1ss6A13 SER 24 HA -0.16 0.33 0.65 -0.75 4.49 4.55 1ss6A13 SER 24 HB2 0.27 0.24 0.08 -0.04 3.95 4.51 1ss6A13 SER 24 HB3 0.04 -0.15 -0.36 -0.04 3.93 3.41 1ss6A13 LEU 25 H 0.02 0.70 0.28 -0.55 8.37 8.82 1ss6A13 LEU 25 HA 0.08 0.60 1.19 -0.75 4.35 5.46 1ss6A13 LEU 25 HB2 -0.01 -0.22 0.06 -0.04 1.64 1.44 1ss6A13 LEU 25 HB3 0.04 -0.05 0.08 -0.04 1.64 1.67 1ss6A13 LEU 25 HG 0.10 0.11 -0.40 -0.04 1.64 1.41 1ss6A13 LEU 25 HD13 -0.38 -0.00 -0.11 -0.04 0.93 0.40 1ss6A13 LEU 25 HD23 0.04 0.00 -0.09 -0.04 0.89 0.80 1ss6A13 ASP 26 H 0.06 0.10 0.20 -0.55 8.40 8.21 1ss6A13 ASP 26 HA 0.08 0.14 0.54 -0.75 4.63 4.64 1ss6A13 ASP 26 HB2 0.06 -0.30 0.35 -0.04 2.71 2.78 1ss6A13 ASP 26 HB3 0.05 -0.03 0.15 -0.04 2.70 2.83 1ss6A13 ASN 27 H 0.05 -0.08 -0.21 -0.55 8.53 7.75 1ss6A13 ASN 27 HA 0.05 0.20 0.44 -0.75 4.76 4.70 1ss6A13 ASN 27 HB2 0.07 0.06 -0.09 -0.04 2.88 2.88 1ss6A13 ASN 27 HB3 0.06 0.04 -0.07 -0.04 2.79 2.78 1ss6A13 ASN 27 HD21 0.10 0.08 -0.32 -0.04 7.03 6.85 1ss6A13 ASN 27 HD22 0.06 -0.04 -0.11 -0.04 7.74 7.61 1ss6A13 GLY 28 H 0.02 -0.02 -0.18 -0.55 8.43 7.70 1ss6A13 GLY 28 HA2 0.02 0.24 0.93 -0.51 4.01 4.69 1ss6A13 GLY 28 HA3 -0.05 -0.01 0.20 -0.51 4.01 3.64 1ss6A13 GLU 29 H -0.03 0.12 0.13 -0.55 8.60 8.26 1ss6A13 GLU 29 HA 0.20 0.12 0.52 -0.75 4.29 4.39 1ss6A13 GLU 29 HB2 -0.06 0.05 0.06 -0.04 2.09 2.10 1ss6A13 GLU 29 HB3 0.02 -0.12 0.18 -0.04 1.99 2.03 1ss6A13 GLU 29 HG2 0.22 -0.03 -0.00 -0.04 2.34 2.48 1ss6A13 GLU 29 HG3 0.07 0.02 0.02 -0.04 2.34 2.40 1ss6A13 LEU 30 H -1.25 0.07 0.11 -0.55 8.37 6.75 1ss6A13 LEU 30 HA -0.51 0.24 0.17 -0.75 4.35 3.50 1ss6A13 LEU 30 HB2 -2.84 -0.05 -0.01 -0.04 1.64 -1.31 1ss6A13 LEU 30 HB3 -1.33 0.01 0.10 -0.04 1.64 0.38 1ss6A13 LEU 30 HG -0.58 -0.02 -0.37 -0.04 1.64 0.63 1ss6A13 LEU 30 HD13 -0.91 -0.02 -0.12 -0.04 0.93 -0.17 1ss6A13 LEU 30 HD23 -0.35 0.06 -0.40 -0.04 0.89 0.16 1ss6A13 ARG 31 H -0.60 0.74 0.43 -0.55 8.46 8.48 1ss6A13 ARG 31 HA -0.28 0.15 0.93 -0.75 4.34 4.39 1ss6A13 ARG 31 HB2 -0.52 -0.03 0.15 -0.04 1.90 1.46 1ss6A13 ARG 31 HB3 -0.19 -0.07 0.09 -0.04 1.80 1.59 1ss6A13 ARG 31 HG2 -0.23 0.04 -0.25 -0.04 1.67 1.19 1ss6A13 ARG 31 HG3 -0.45 0.30 -0.06 -0.04 1.67 1.42 1ss6A13 ARG 31 HD2 -0.10 -0.00 -0.06 -0.04 3.22 3.02 1ss6A13 ARG 31 HD3 -0.11 -0.07 -0.03 -0.04 3.22 2.97 1ss6A13 SER 32 H -0.17 0.15 0.17 -0.55 8.46 8.06 1ss6A13 SER 32 HA -0.25 0.08 0.06 -0.75 4.49 3.62 1ss6A13 SER 32 HB2 -0.10 0.22 0.12 -0.04 3.95 4.15 1ss6A13 SER 32 HB3 -0.05 -0.06 0.13 -0.04 3.93 3.90 1ss6A13 TYR 33 H -0.11 0.14 0.01 -0.55 8.29 7.78 1ss6A13 TYR 33 HA 0.19 0.09 0.17 -0.75 4.56 4.26 1ss6A13 TYR 33 HB2 0.08 0.02 0.04 -0.04 3.06 3.15 1ss6A13 TYR 33 HB3 0.08 0.08 0.08 -0.04 2.98 3.18 1ss6A13 TYR 33 HD2 0.15 0.03 -0.00 -0.04 7.15 7.28 1ss6A13 TYR 33 HE2 0.06 0.14 -0.01 -0.04 6.85 7.01 1ss6A13 GLN 34 H 0.10 -0.08 -0.74 -0.55 8.47 7.20 1ss6A13 GLN 34 HA 0.09 0.20 0.68 -0.75 4.36 4.58 1ss6A13 GLN 34 HB2 0.04 -0.04 -0.03 -0.04 2.15 2.08 1ss6A13 GLN 34 HB3 0.05 0.04 0.03 -0.04 2.02 2.11 1ss6A13 GLN 34 HG2 0.09 0.07 -0.10 -0.04 2.40 2.42 1ss6A13 GLN 34 HG3 0.09 -0.11 -0.06 -0.04 2.39 2.28 1ss6A13 GLN 34 HE21 0.04 0.02 -0.01 -0.04 6.97 6.98 1ss6A13 GLN 34 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 1ss6A13 ASP 35 H 0.04 0.24 -0.05 -0.55 8.40 8.10 1ss6A13 ASP 35 HA 0.03 0.15 0.51 -0.75 4.63 4.56 1ss6A13 ASP 35 HB2 -0.01 0.03 0.15 -0.04 2.71 2.84 1ss6A13 ASP 35 HB3 -0.00 0.19 0.20 -0.04 2.70 3.05 1ss6A13 PRO 36 HA 0.06 0.14 0.43 -0.51 4.44 4.56 1ss6A13 PRO 36 HB2 0.03 0.02 0.07 -0.04 2.28 2.36 1ss6A13 PRO 36 HB3 0.03 0.07 0.13 -0.04 2.02 2.22 1ss6A13 PRO 36 HG2 0.02 0.04 0.08 -0.04 2.03 2.13 1ss6A13 PRO 36 HG3 0.03 0.14 0.12 -0.04 2.03 2.28 1ss6A13 PRO 36 HD2 0.02 0.06 0.17 -0.04 3.68 3.90 1ss6A13 PRO 36 HD3 0.03 0.20 0.32 -0.04 3.65 4.15 1ss6A13 SER 37 H 0.05 0.04 -0.58 -0.55 8.46 7.43 1ss6A13 SER 37 HA 0.04 0.25 0.79 -0.75 4.49 4.81 1ss6A13 SER 37 HB2 0.04 -0.02 -0.00 -0.04 3.95 3.93 1ss6A13 SER 37 HB3 0.04 0.06 0.05 -0.04 3.93 4.03 1ss6A13 ASN 38 H 0.11 0.16 -0.06 -0.55 8.53 8.20 1ss6A13 ASN 38 HA 0.62 0.14 0.79 -0.75 4.76 5.56 1ss6A13 ASN 38 HB2 0.17 -0.00 0.07 -0.04 2.88 3.08 1ss6A13 ASN 38 HB3 -0.04 -0.01 0.04 -0.04 2.79 2.74 1ss6A13 ASN 38 HD21 -0.02 -0.19 -0.03 -0.04 7.03 6.75 1ss6A13 ASN 38 HD22 0.04 0.60 -0.02 -0.04 7.74 8.31 1ss6A13 ALA 39 H 0.17 0.14 -0.27 -0.55 8.40 7.89 1ss6A13 ALA 39 HA 0.18 0.09 0.33 -0.75 4.34 4.18 1ss6A13 ALA 39 HB3 0.08 0.10 -0.01 -0.04 1.41 1.54 1ss6A13 GLN 40 H 0.06 0.19 -0.62 -0.55 8.47 7.56 1ss6A13 GLN 40 HA -0.01 0.09 0.37 -0.75 4.36 4.05 1ss6A13 GLN 40 HB2 -0.18 -0.02 -0.07 -0.04 2.15 1.83 1ss6A13 GLN 40 HB3 -0.09 0.08 0.04 -0.04 2.02 2.02 1ss6A13 GLN 40 HG2 -0.14 0.34 0.06 -0.04 2.40 2.61 1ss6A13 GLN 40 HG3 -0.27 -0.51 0.02 -0.04 2.39 1.60 1ss6A13 GLN 40 HE21 -1.50 -0.02 -0.00 -0.04 6.97 5.41 1ss6A13 GLN 40 HE22 -1.11 -0.14 0.01 -0.04 7.69 6.42 1ss6A13 PHE 41 H -0.09 0.14 -0.14 -0.55 8.34 7.70 1ss6A13 PHE 41 HA 0.06 -0.02 0.44 -0.75 4.62 4.34 1ss6A13 PHE 41 HB2 0.46 0.20 0.16 -0.04 3.15 3.94 1ss6A13 PHE 41 HB3 0.14 0.01 -0.03 -0.04 3.06 3.14 1ss6A13 PHE 41 HD2 0.19 -0.00 0.13 -0.04 7.28 7.56 1ss6A13 PHE 41 HE2 0.05 -0.03 -0.01 -0.04 7.38 7.35 1ss6A13 PHE 41 HZ 0.04 0.02 -0.03 -0.04 7.32 7.31 1ss6A13 LEU 42 H 0.29 0.49 -0.17 -0.55 8.37 8.44 1ss6A13 LEU 42 HA -0.13 0.01 0.23 -0.75 4.35 3.71 1ss6A13 LEU 42 HB2 0.12 0.09 0.12 -0.04 1.64 1.93 1ss6A13 LEU 42 HB3 0.02 0.02 -0.03 -0.04 1.64 1.61 1ss6A13 LEU 42 HG 0.25 0.01 -0.09 -0.04 1.64 1.78 1ss6A13 LEU 42 HD13 0.34 -0.02 -0.05 -0.04 0.93 1.16 1ss6A13 LEU 42 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 1ss6A13 GLU 43 H 0.05 0.63 -0.22 -0.55 8.60 8.52 1ss6A13 GLU 43 HA 0.00 0.03 0.40 -0.75 4.29 3.97 1ss6A13 GLU 43 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 1ss6A13 GLU 43 HB3 0.01 0.06 0.18 -0.04 1.99 2.20 1ss6A13 GLU 43 HG2 -0.00 -0.01 -0.19 -0.04 2.34 2.10 1ss6A13 GLU 43 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 1ss6A13 SER 44 H 0.01 0.74 0.04 -0.55 8.46 8.70 1ss6A13 SER 44 HA -0.01 -0.02 0.34 -0.75 4.49 4.05 1ss6A13 SER 44 HB2 -0.02 -0.01 0.02 -0.04 3.95 3.90 1ss6A13 SER 44 HB3 0.02 0.03 0.05 -0.04 3.93 3.99 1ss6A13 ILE 45 H 0.02 0.80 -0.12 -0.55 8.25 8.39 1ss6A13 ILE 45 HA -0.01 0.16 0.39 -0.75 4.18 3.97 1ss6A13 ILE 45 HB -0.06 0.04 -0.03 -0.04 1.89 1.80 1ss6A13 ILE 45 HG12 0.04 0.01 0.01 -0.04 1.49 1.51 1ss6A13 ILE 45 HG13 0.08 0.11 0.08 -0.04 1.21 1.44 1ss6A13 ILE 45 HG23 -0.06 -0.01 -0.07 -0.04 0.93 0.75 1ss6A13 ILE 45 HD13 0.01 -0.06 -0.13 -0.04 0.88 0.66 1ss6A13 ARG 46 H -0.02 0.36 -0.32 -0.55 8.46 7.92 1ss6A13 ARG 46 HA -0.04 0.01 0.53 -0.75 4.34 4.09 1ss6A13 ARG 46 HB2 -0.04 0.04 0.16 -0.04 1.90 2.02 1ss6A13 ARG 46 HB3 -0.02 0.12 0.27 -0.04 1.80 2.13 1ss6A13 ARG 46 HG2 -0.02 0.01 -0.20 -0.04 1.67 1.42 1ss6A13 ARG 46 HG3 -0.04 -0.05 0.03 -0.04 1.67 1.58 1ss6A13 ARG 46 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.09 1ss6A13 ARG 46 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.15 1ss6A13 ARG 47 H -0.01 0.62 -0.01 -0.55 8.46 8.50 1ss6A13 ARG 47 HA -0.01 0.01 0.48 -0.75 4.34 4.07 1ss6A13 ARG 47 HB2 -0.01 0.02 0.18 -0.04 1.90 2.05 1ss6A13 ARG 47 HB3 -0.01 -0.06 0.04 -0.04 1.80 1.73 1ss6A13 ARG 47 HG2 -0.01 0.38 0.08 -0.04 1.67 2.08 1ss6A13 ARG 47 HG3 -0.01 -0.10 -0.02 -0.04 1.67 1.49 1ss6A13 ARG 47 HD2 -0.01 0.03 -0.03 -0.04 3.22 3.17 1ss6A13 ARG 47 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 1ss6A13 GLY 48 H -0.01 0.35 -0.25 -0.55 8.43 7.97 1ss6A13 GLY 48 HA2 -0.02 0.06 0.26 -0.51 4.01 3.80 1ss6A13 GLY 48 HA3 -0.01 0.14 0.87 -0.51 4.01 4.50 1ss6A13 GLU 49 H -0.01 0.45 0.18 -0.55 8.60 8.67 1ss6A13 GLU 49 HA -0.01 0.15 0.70 -0.75 4.29 4.38 1ss6A13 GLU 49 HB2 -0.01 -0.03 0.02 -0.04 2.09 2.04 1ss6A13 GLU 49 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.92 1ss6A13 GLU 49 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.24 1ss6A13 GLU 49 HG3 -0.01 0.02 -0.18 -0.04 2.34 2.12 1ss6A13 VAL 50 H -0.00 0.14 0.09 -0.55 8.24 7.92 1ss6A13 VAL 50 HA 0.02 0.22 0.72 -0.75 4.13 4.34 1ss6A13 VAL 50 HB 0.00 0.08 -0.00 -0.04 2.12 2.16 1ss6A13 VAL 50 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.95 1ss6A13 VAL 50 HG23 0.02 0.03 -0.14 -0.04 0.95 0.81 1ss6A13 PRO 51 HA -0.05 0.09 0.52 -0.51 4.44 4.49 1ss6A13 PRO 51 HB2 0.23 -0.16 0.04 -0.04 2.28 2.35 1ss6A13 PRO 51 HB3 -0.12 0.01 0.08 -0.04 2.02 1.95 1ss6A13 PRO 51 HG2 0.35 0.02 0.07 -0.04 2.03 2.42 1ss6A13 PRO 51 HG3 0.16 0.11 0.10 -0.04 2.03 2.36 1ss6A13 PRO 51 HD2 0.09 0.06 0.19 -0.04 3.68 3.98 1ss6A13 PRO 51 HD3 0.06 0.47 0.15 -0.04 3.65 4.29 1ss6A13 ALA 52 H -0.07 0.21 0.16 -0.55 8.40 8.16 1ss6A13 ALA 52 HA -0.00 0.16 0.27 -0.75 4.34 4.01 1ss6A13 ALA 52 HB3 -0.03 0.05 0.08 -0.04 1.41 1.47 1ss6A13 GLU 53 H -0.00 0.04 -0.38 -0.55 8.60 7.71 1ss6A13 GLU 53 HA 0.07 0.16 0.35 -0.75 4.29 4.11 1ss6A13 GLU 53 HB2 0.43 -0.06 -0.01 -0.04 2.09 2.42 1ss6A13 GLU 53 HB3 0.26 0.05 -0.08 -0.04 1.99 2.17 1ss6A13 GLU 53 HG2 0.49 0.02 -0.02 -0.04 2.34 2.80 1ss6A13 GLU 53 HG3 0.13 0.09 -0.01 -0.04 2.34 2.51 1ss6A13 LEU 54 H 0.12 0.31 -0.27 -0.55 8.37 7.98 1ss6A13 LEU 54 HA 0.05 0.13 0.48 -0.75 4.35 4.25 1ss6A13 LEU 54 HB2 0.04 0.06 -0.09 -0.04 1.64 1.60 1ss6A13 LEU 54 HB3 0.07 -0.07 0.00 -0.04 1.64 1.60 1ss6A13 LEU 54 HG 0.11 0.34 0.06 -0.04 1.64 2.11 1ss6A13 LEU 54 HD13 0.08 0.02 -0.05 -0.04 0.93 0.94 1ss6A13 LEU 54 HD23 0.29 -0.07 -0.05 -0.04 0.89 1.02 1ss6A13 ARG 55 H 0.03 0.16 -0.44 -0.55 8.46 7.66 1ss6A13 ARG 55 HA -0.01 0.09 0.60 -0.75 4.34 4.26 1ss6A13 ARG 55 HB2 0.00 0.01 -0.05 -0.04 1.90 1.83 1ss6A13 ARG 55 HB3 0.00 0.04 0.08 -0.04 1.80 1.88 1ss6A13 ARG 55 HG2 -0.00 -0.02 -0.04 -0.04 1.67 1.57 1ss6A13 ARG 55 HG3 -0.00 0.06 -0.15 -0.04 1.67 1.54 1ss6A13 ARG 55 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.21 1ss6A13 ARG 55 HD3 -0.01 -0.04 0.09 -0.04 3.22 3.21 1ss6A13 ARG 56 H 0.01 0.51 -0.17 -0.55 8.46 8.26 1ss6A13 ARG 56 HA 0.01 0.15 0.56 -0.75 4.34 4.29 1ss6A13 ARG 56 HB2 0.02 0.05 0.08 -0.04 1.90 2.02 1ss6A13 ARG 56 HB3 0.02 -0.03 0.10 -0.04 1.80 1.85 1ss6A13 ARG 56 HG2 0.01 0.08 0.02 -0.04 1.67 1.74 1ss6A13 ARG 56 HG3 0.02 -0.09 -0.02 -0.04 1.67 1.53 1ss6A13 ARG 56 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 1ss6A13 ARG 56 HD3 0.02 0.09 -0.01 -0.04 3.22 3.28 1ss6A13 LEU 57 H -0.03 -0.10 -0.93 -0.55 8.37 6.76 1ss6A13 LEU 57 HA -0.09 0.18 0.77 -0.75 4.35 4.47 1ss6A13 LEU 57 HB2 -0.00 0.05 0.04 -0.04 1.64 1.68 1ss6A13 LEU 57 HB3 -0.06 -0.00 -0.07 -0.04 1.64 1.46 1ss6A13 LEU 57 HG 0.01 0.06 0.00 -0.04 1.64 1.66 1ss6A13 LEU 57 HD13 0.03 -0.03 -0.14 -0.04 0.93 0.76 1ss6A13 LEU 57 HD23 -0.07 -0.00 -0.02 -0.04 0.89 0.75 1ss6A13 ALA 58 H -0.09 0.27 -0.18 -0.55 8.40 7.86 1ss6A13 ALA 58 HA -0.19 -0.09 0.27 -0.75 4.34 3.57 1ss6A13 ALA 58 HB3 -0.05 -0.02 -0.07 -0.04 1.41 1.23 1ss6A13 HIS 59 H -0.17 0.15 -0.09 -0.55 8.41 7.75 1ss6A13 HIS 59 HA -0.04 0.25 0.49 -0.75 4.63 4.57 1ss6A13 HIS 59 HB2 -0.02 -0.14 0.14 -0.04 3.26 3.20 1ss6A13 HIS 59 HB3 -0.06 -0.16 0.06 -0.04 3.20 3.00 1ss6A13 HIS 59 HD2 -0.01 -0.02 -0.11 -0.04 6.97 6.79 1ss6A13 HIS 59 HE1 0.02 -0.08 0.04 -0.04 7.75 7.69 1ss6A13 GLY 60 H 0.10 0.02 0.08 -0.55 8.43 8.08 1ss6A13 GLY 60 HA2 0.01 0.53 0.12 -0.51 4.01 4.15 1ss6A13 GLY 60 HA3 0.03 -0.07 0.17 -0.51 4.01 3.63 1ss6A13 GLY 61 H 0.01 -0.08 -0.41 -0.55 8.43 7.40 1ss6A13 GLY 61 HA2 -0.00 0.11 0.12 -0.51 4.01 3.72 1ss6A13 GLY 61 HA3 0.00 0.28 0.75 -0.51 4.01 4.53 1ss6A13 GLN 62 H 0.01 0.04 -0.16 -0.55 8.47 7.81 1ss6A13 GLN 62 HA -0.01 0.18 0.61 -0.75 4.36 4.38 1ss6A13 GLN 62 HB2 0.01 0.09 0.06 -0.04 2.15 2.26 1ss6A13 GLN 62 HB3 0.02 -0.18 0.20 -0.04 2.02 2.03 1ss6A13 GLN 62 HG2 -0.04 -0.00 -0.10 -0.04 2.40 2.22 1ss6A13 GLN 62 HG3 -0.03 0.07 -0.06 -0.04 2.39 2.33 1ss6A13 GLN 62 HE21 0.13 0.02 -0.03 -0.04 6.97 7.05 1ss6A13 GLN 62 HE22 -0.04 0.02 -0.04 -0.04 7.69 7.58 1ss6A13 VAL 63 H -0.02 0.43 0.12 -0.55 8.24 8.22 1ss6A13 VAL 63 HA -0.04 0.14 0.89 -0.75 4.13 4.37 1ss6A13 VAL 63 HB -0.02 0.02 -0.07 -0.04 2.12 2.00 1ss6A13 VAL 63 HG13 -0.01 0.04 0.10 -0.04 0.97 1.06 1ss6A13 VAL 63 HG23 -0.01 -0.03 -0.23 -0.04 0.95 0.64 1ss6A13 ASN 64 H -0.10 0.62 0.17 -0.55 8.53 8.67 1ss6A13 ASN 64 HA -0.10 0.18 0.96 -0.75 4.76 5.04 1ss6A13 ASN 64 HB2 -0.26 -0.02 -0.01 -0.04 2.88 2.55 1ss6A13 ASN 64 HB3 -0.57 -0.01 0.28 -0.04 2.79 2.45 1ss6A13 ASN 64 HD21 -0.16 0.01 -0.08 -0.04 7.03 6.75 1ss6A13 ASN 64 HD22 -0.85 -0.04 -0.03 -0.04 7.74 6.77 1ss6A13 LEU 65 H -0.06 0.24 0.14 -0.55 8.37 8.15 1ss6A13 LEU 65 HA -0.02 0.49 1.12 -0.75 4.35 5.19 1ss6A13 LEU 65 HB2 0.01 -0.06 0.02 -0.04 1.64 1.56 1ss6A13 LEU 65 HB3 -0.00 -0.05 -0.03 -0.04 1.64 1.52 1ss6A13 LEU 65 HG -0.03 0.02 -0.14 -0.04 1.64 1.45 1ss6A13 LEU 65 HD13 -0.02 0.02 -0.13 -0.04 0.93 0.76 1ss6A13 LEU 65 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1ss6A13 ASP 66 H -0.01 0.43 0.47 -0.55 8.40 8.74 1ss6A13 ASP 66 HA -0.03 0.24 0.96 -0.75 4.63 5.05 1ss6A13 ASP 66 HB2 -0.01 0.03 -0.05 -0.04 2.71 2.64 1ss6A13 ASP 66 HB3 -0.01 -0.05 -0.02 -0.04 2.70 2.58 1ss6A13 MET 67 H -0.03 0.22 0.20 -0.55 8.47 8.32 1ss6A13 MET 67 HA -0.04 0.44 1.16 -0.75 4.52 5.32 1ss6A13 MET 67 HB2 -0.05 -0.01 0.07 -0.04 2.15 2.12 1ss6A13 MET 67 HB3 -0.05 -0.01 -0.01 -0.04 2.03 1.92 1ss6A13 MET 67 HG2 -0.05 0.05 -0.21 -0.04 2.63 2.38 1ss6A13 MET 67 HG3 -0.04 -0.03 -0.30 -0.04 2.56 2.14 1ss6A13 MET 67 HE3 -0.08 -0.01 -0.08 -0.04 2.10 1.88 1ss6A13 GLU 68 H -0.07 0.50 0.44 -0.55 8.60 8.93 1ss6A13 GLU 68 HA -0.06 0.19 0.99 -0.75 4.29 4.65 1ss6A13 GLU 68 HB2 0.02 -0.07 0.12 -0.04 2.09 2.12 1ss6A13 GLU 68 HB3 -0.02 0.02 -0.02 -0.04 1.99 1.93 1ss6A13 GLU 68 HG2 -0.02 0.05 -0.08 -0.04 2.34 2.26 1ss6A13 GLU 68 HG3 0.00 -0.04 -0.31 -0.04 2.34 1.95 1ss6A13 ASP 69 H -0.12 0.23 0.12 -0.55 8.40 8.09 1ss6A13 ASP 69 HA -0.06 0.10 0.83 -0.75 4.63 4.74 1ss6A13 ASP 69 HB2 -0.07 0.02 0.21 -0.04 2.71 2.83 1ss6A13 ASP 69 HB3 -0.04 0.05 0.03 -0.04 2.70 2.70 1ss6A13 HIS 70 H -0.02 0.40 0.30 -0.55 8.41 8.55 1ss6A13 HIS 70 HA 0.05 0.20 0.93 -0.75 4.63 5.05 1ss6A13 HIS 70 HB2 -0.19 0.09 0.11 -0.04 3.26 3.23 1ss6A13 HIS 70 HB3 0.29 -0.03 -0.08 -0.04 3.20 3.34 1ss6A13 HIS 70 HD2 -0.36 -0.09 -0.19 -0.04 6.97 6.28 1ss6A13 HIS 70 HE1 0.18 -0.07 -0.12 -0.04 7.75 7.69 1ss6A13 ARG 71 H 0.16 0.88 0.40 -0.55 8.46 9.34 1ss6A13 ARG 71 HA 0.25 -0.17 -0.07 -0.75 4.34 3.60 1ss6A13 ARG 71 HB2 0.10 0.17 -0.25 -0.04 1.90 1.88 1ss6A13 ARG 71 HB3 0.12 0.04 0.07 -0.04 1.80 1.99 1ss6A13 ARG 71 HG2 0.12 0.07 -0.16 -0.04 1.67 1.66 1ss6A13 ARG 71 HG3 0.10 -0.04 -0.22 -0.04 1.67 1.46 1ss6A13 ARG 71 HD2 0.03 0.02 -0.08 -0.04 3.22 3.15 1ss6A13 ARG 71 HD3 0.03 0.01 -0.18 -0.04 3.22 3.04 1ss6A13 ASP 72 H 0.13 0.36 0.33 -0.55 8.40 8.67 1ss6A13 ASP 72 HA 0.12 0.01 0.31 -0.75 4.63 4.31 1ss6A13 ASP 72 HB2 0.08 0.03 0.16 -0.04 2.71 2.93 1ss6A13 ASP 72 HB3 0.08 -0.02 0.14 -0.04 2.70 2.85 1ss6A13 GLU 73 H 0.24 0.23 -0.82 -0.55 8.60 7.70 1ss6A13 GLU 73 HA 0.16 0.12 0.54 -0.75 4.29 4.35 1ss6A13 GLU 73 HB2 0.37 -0.05 -0.07 -0.04 2.09 2.30 1ss6A13 GLU 73 HB3 0.45 0.11 -0.13 -0.04 1.99 2.38 1ss6A13 GLU 73 HG2 0.18 0.09 0.06 -0.04 2.34 2.62 1ss6A13 GLU 73 HG3 0.31 -0.11 -0.01 -0.04 2.34 2.49 1ss6A13 ASP 74 H 0.29 0.28 -0.34 -0.55 8.40 8.08 1ss6A13 ASP 74 HA 0.09 -0.11 0.29 -0.75 4.63 4.14 1ss6A13 ASP 74 HB2 0.02 0.09 -0.32 -0.04 2.71 2.46 1ss6A13 ASP 74 HB3 -0.07 0.17 0.00 -0.04 2.70 2.76 1ss6A13 PHE 75 H -0.30 0.08 0.07 -0.55 8.34 7.63 1ss6A13 PHE 75 HA -2.79 -0.04 0.04 -0.75 4.62 1.08 1ss6A13 PHE 75 HB2 -0.87 -0.03 0.06 -0.04 3.15 2.27 1ss6A13 PHE 75 HB3 -0.54 0.06 0.09 -0.04 3.06 2.62 1ss6A13 PHE 75 HD2 -1.05 0.05 -0.04 -0.04 7.28 6.20 1ss6A13 PHE 75 HE2 -0.00 0.10 -0.02 -0.04 7.38 7.42 1ss6A13 PHE 75 HZ -0.07 0.09 0.09 -0.04 7.32 7.38 1ss6A13 VAL 76 H -0.77 0.13 -0.04 -0.55 8.24 7.01 1ss6A13 VAL 76 HA -0.51 -0.03 0.37 -0.75 4.13 3.21 1ss6A13 VAL 76 HB 0.03 -0.04 -0.16 -0.04 2.12 1.91 1ss6A13 VAL 76 HG13 -0.16 0.06 -0.05 -0.04 0.97 0.77 1ss6A13 VAL 76 HG23 0.13 0.08 -0.15 -0.04 0.95 0.97 1ss6A13 LYS 77 H -0.62 -0.03 -0.04 -0.55 8.42 7.18 1ss6A13 LYS 77 HA 0.02 0.09 0.12 -0.75 4.32 3.79 1ss6A13 LYS 77 HB2 0.22 0.23 0.33 -0.04 1.87 2.61 1ss6A13 LYS 77 HB3 0.21 -0.02 0.09 -0.04 1.79 2.03 1ss6A13 LYS 77 HG2 0.09 -0.01 -0.22 -0.04 1.46 1.27 1ss6A13 LYS 77 HG3 0.14 -0.03 0.04 -0.04 1.46 1.56 1ss6A13 LYS 77 HD2 0.13 -0.04 -0.06 -0.04 1.69 1.68 1ss6A13 LYS 77 HD3 0.18 -0.00 -0.11 -0.04 1.68 1.71 1ss6A13 LYS 77 HE2 0.14 0.13 -0.29 -0.04 2.99 2.92 1ss6A13 LYS 77 HE3 0.18 -0.07 -0.05 -0.04 2.99 3.01 1ss6A13 PRO 78 HA 0.01 0.17 0.32 -0.51 4.44 4.43 1ss6A13 PRO 78 HB2 0.02 0.00 -0.05 -0.04 2.28 2.22 1ss6A13 PRO 78 HB3 0.05 0.15 0.00 -0.04 2.02 2.18 1ss6A13 PRO 78 HG2 0.34 -0.05 -0.02 -0.04 2.03 2.26 1ss6A13 PRO 78 HG3 0.15 0.24 -0.02 -0.04 2.03 2.37 1ss6A13 PRO 78 HD2 -0.53 -0.06 0.15 -0.04 3.68 3.20 1ss6A13 PRO 78 HD3 0.11 0.20 0.16 -0.04 3.65 4.09 1ss6A13 LYS 79 H -0.32 0.00 -0.12 -0.55 8.42 7.43 1ss6A13 LYS 79 HA -0.10 0.09 0.27 -0.75 4.32 3.82 1ss6A13 LYS 79 HB2 -0.30 -0.03 -0.09 -0.04 1.87 1.42 1ss6A13 LYS 79 HB3 -0.18 0.08 -0.02 -0.04 1.79 1.63 1ss6A13 LYS 79 HG2 -0.88 -0.17 -0.00 -0.04 1.46 0.36 1ss6A13 LYS 79 HG3 -0.42 0.09 -0.04 -0.04 1.46 1.05 1ss6A13 LYS 79 HD2 -0.08 -0.03 -0.03 -0.04 1.69 1.50 1ss6A13 LYS 79 HD3 0.13 -0.05 0.01 -0.04 1.68 1.73 1ss6A13 LYS 79 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 1ss6A13 LYS 79 HE3 -0.08 0.05 0.02 -0.04 2.99 2.94 1ss6A13 GLY 80 H -0.11 -0.05 -0.40 -0.55 8.43 7.33 1ss6A13 GLY 80 HA2 -0.01 0.15 0.19 -0.51 4.01 3.83 1ss6A13 GLY 80 HA3 -0.00 0.06 0.42 -0.51 4.01 3.98 1ss6A13 ALA 81 H -0.03 0.43 -0.05 -0.55 8.40 8.20 1ss6A13 ALA 81 HA 0.02 0.10 0.38 -0.75 4.34 4.08 1ss6A13 ALA 81 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 1ss6A13 PHE 82 H 0.04 0.52 0.25 -0.55 8.34 8.60 1ss6A13 PHE 82 HA -0.06 0.07 0.35 -0.75 4.62 4.22 1ss6A13 PHE 82 HB2 -0.09 -0.05 -0.38 -0.04 3.15 2.58 1ss6A13 PHE 82 HB3 -0.08 0.01 0.14 -0.04 3.06 3.09 1ss6A13 PHE 82 HD2 -0.05 0.02 -0.13 -0.04 7.28 7.08 1ss6A13 PHE 82 HE2 -0.03 0.00 -0.06 -0.04 7.38 7.25 1ss6A13 PHE 82 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.20 1ss6A13 LYS 83 H 0.19 0.57 0.05 -0.55 8.42 8.68 1ss6A13 LYS 83 HA -0.06 0.09 0.32 -0.75 4.32 3.91 1ss6A13 LYS 83 HB2 0.09 -0.11 -0.05 -0.04 1.87 1.76 1ss6A13 LYS 83 HB3 0.02 0.13 -0.10 -0.04 1.79 1.79 1ss6A13 LYS 83 HG2 0.60 -0.06 -0.20 -0.04 1.46 1.77 1ss6A13 LYS 83 HG3 0.22 0.05 -0.02 -0.04 1.46 1.67 1ss6A13 LYS 83 HD2 0.18 -0.08 -0.08 -0.04 1.69 1.67 1ss6A13 LYS 83 HD3 0.24 0.00 -0.11 -0.04 1.68 1.77 1ss6A13 LYS 83 HE2 0.20 -0.01 -0.05 -0.04 2.99 3.09 1ss6A13 LYS 83 HE3 0.31 -0.02 -0.08 -0.04 2.99 3.15 1ss6A13 ALA 84 H 0.00 0.10 -0.17 -0.55 8.40 7.79 1ss6A13 ALA 84 HA 0.16 0.44 0.43 -0.75 4.34 4.62 1ss6A13 ALA 84 HB3 0.18 -0.03 0.06 -0.04 1.41 1.58 1ss6A13 PHE 85 H -0.15 0.13 -0.28 -0.55 8.34 7.49 1ss6A13 PHE 85 HA 0.29 0.10 0.35 -0.75 4.62 4.60 1ss6A13 PHE 85 HB2 0.07 -0.02 -0.04 -0.04 3.15 3.12 1ss6A13 PHE 85 HB3 0.13 0.09 -0.08 -0.04 3.06 3.16 1ss6A13 PHE 85 HD2 0.06 -0.01 -0.23 -0.04 7.28 7.06 1ss6A13 PHE 85 HE2 0.03 0.01 -0.05 -0.04 7.38 7.33 1ss6A13 PHE 85 HZ 0.02 0.02 -0.03 -0.04 7.32 7.28 1ss6A13 THR 86 H 0.20 0.05 0.02 -0.55 8.28 8.00 1ss6A13 THR 86 HA -0.03 0.29 0.98 -0.75 4.39 4.87 1ss6A13 THR 86 HB 0.03 0.12 -0.15 -0.04 4.32 4.29 1ss6A13 THR 86 HG23 0.14 0.02 -0.12 -0.04 1.22 1.22 1ss6A13 GLY 87 H 0.08 0.10 0.05 -0.55 8.43 8.11 1ss6A13 GLY 87 HA2 0.03 0.06 0.35 -0.51 4.01 3.93 1ss6A13 GLY 87 HA3 0.05 0.26 0.50 -0.51 4.01 4.30 1ss6A13 GLU 88 H 0.04 0.63 -0.70 -0.55 8.60 8.02 1ss6A13 GLU 88 HA 0.02 0.07 0.28 -0.75 4.29 3.91 1ss6A13 GLU 88 HB2 0.02 -0.06 0.02 -0.04 2.09 2.02 1ss6A13 GLU 88 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 1ss6A13 GLU 88 HG2 0.01 0.22 0.11 -0.04 2.34 2.64 1ss6A13 GLU 88 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 1ss6A13 GLY 89 H 0.04 0.06 -0.30 -0.55 8.43 7.68 1ss6A13 GLY 89 HA2 0.04 0.23 0.71 -0.51 4.01 4.47 1ss6A13 GLY 89 HA3 0.05 0.04 0.26 -0.51 4.01 3.86 1ss6A13 GLN 90 H 0.04 0.34 -0.82 -0.55 8.47 7.48 1ss6A13 GLN 90 HA 0.06 0.24 0.89 -0.75 4.36 4.80 1ss6A13 GLN 90 HB2 0.07 -0.07 -0.11 -0.04 2.15 2.00 1ss6A13 GLN 90 HB3 0.01 -0.14 0.12 -0.04 2.02 1.98 1ss6A13 GLN 90 HG2 -0.02 0.08 -0.16 -0.04 2.40 2.26 1ss6A13 GLN 90 HG3 0.02 0.03 0.10 -0.04 2.39 2.50 1ss6A13 GLN 90 HE21 -0.08 0.06 0.02 -0.04 6.97 6.93 1ss6A13 GLN 90 HE22 -0.20 -0.07 0.03 -0.04 7.69 7.41 1ss6A13 LYS 91 H 0.02 0.31 0.02 -0.55 8.42 8.21 1ss6A13 LYS 91 HA 0.01 0.04 0.49 -0.75 4.32 4.11 1ss6A13 LYS 91 HB2 -0.00 0.10 -0.27 -0.04 1.87 1.66 1ss6A13 LYS 91 HB3 -0.01 -0.02 0.09 -0.04 1.79 1.81 1ss6A13 LYS 91 HG2 -0.00 0.08 -0.32 -0.04 1.46 1.18 1ss6A13 LYS 91 HG3 0.00 0.03 -0.07 -0.04 1.46 1.38 1ss6A13 LYS 91 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 1ss6A13 LYS 91 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.62 1ss6A13 LYS 91 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.91 1ss6A13 LYS 91 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.89 1ss6A13 LEU 92 H 0.01 0.16 0.02 -0.55 8.37 8.02 1ss6A13 LEU 92 HA 0.01 0.08 0.44 -0.75 4.35 4.14 1ss6A13 LEU 92 HB2 0.01 0.12 0.13 -0.04 1.64 1.87 1ss6A13 LEU 92 HB3 0.01 -0.08 0.05 -0.04 1.64 1.58 1ss6A13 LEU 92 HG 0.01 0.00 0.02 -0.04 1.64 1.63 1ss6A13 LEU 92 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.82 1ss6A13 LEU 92 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 1ss6A13 GLY 93 H 0.01 -0.03 -0.23 -0.55 8.43 7.64 1ss6A13 GLY 93 HA2 0.00 0.27 0.79 -0.51 4.01 4.57 1ss6A13 GLY 93 HA3 0.00 -0.06 0.29 -0.51 4.01 3.73 1ss6A13 SER 94 H 0.00 0.01 0.05 -0.55 8.46 7.98 1ss6A13 SER 94 HA 0.00 0.23 0.72 -0.75 4.49 4.69 1ss6A13 SER 94 HB2 0.00 0.02 -0.02 -0.04 3.95 3.90 1ss6A13 SER 94 HB3 -0.00 0.15 -0.16 -0.04 3.93 3.88 1ss6A13 THR 95 H 0.00 0.06 0.14 -0.55 8.28 7.93 1ss6A13 THR 95 HA 0.01 0.01 0.35 -0.75 4.39 4.00 1ss6A13 THR 95 HB 0.01 0.24 0.32 -0.04 4.32 4.85 1ss6A13 THR 95 HG23 0.01 0.01 0.09 -0.04 1.22 1.28 1ss6A13 ALA 96 H 0.00 0.02 -0.14 -0.55 8.40 7.73 1ss6A13 ALA 96 HA 0.00 0.23 0.66 -0.75 4.34 4.48 1ss6A13 ALA 96 HB3 0.00 0.05 -0.03 -0.04 1.41 1.39 1ss6A13 PRO 97 HA 0.00 0.03 0.36 -0.51 4.44 4.32 1ss6A13 PRO 97 HB2 0.00 0.05 0.07 -0.04 2.28 2.37 1ss6A13 PRO 97 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 1ss6A13 PRO 97 HG2 0.00 0.01 0.18 -0.04 2.03 2.18 1ss6A13 PRO 97 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1ss6A13 PRO 97 HD2 0.00 0.24 0.03 -0.04 3.68 3.91 1ss6A13 PRO 97 HD3 0.00 -0.00 -0.14 -0.04 3.65 3.47 1ss6A13 GLN 98 H 0.00 0.22 0.12 -0.55 8.47 8.27 1ss6A13 GLN 98 HA 0.00 0.18 0.61 -0.75 4.36 4.40 1ss6A13 GLN 98 HB2 0.00 -0.01 0.03 -0.04 2.15 2.12 1ss6A13 GLN 98 HB3 0.00 0.11 -0.14 -0.04 2.02 1.95 1ss6A13 GLN 98 HG2 0.00 -0.07 -0.04 -0.04 2.40 2.25 1ss6A13 GLN 98 HG3 0.00 0.00 -0.09 -0.04 2.39 2.26 1ss6A13 GLN 98 HE21 0.00 -0.02 -0.07 -0.04 6.97 6.84 1ss6A13 GLN 98 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 1ss6A13 VAL 99 H 0.00 0.18 0.00 -0.55 8.24 7.87 1ss6A13 VAL 99 HA 0.00 0.03 0.36 -0.75 4.13 3.76 1ss6A13 VAL 99 HB 0.00 0.17 0.31 -0.04 2.12 2.57 1ss6A13 VAL 99 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.86 1ss6A13 VAL 99 HG23 0.00 -0.02 -0.15 -0.04 0.95 0.74 1ss6A13 LEU 100 H 0.00 0.67 -0.10 -0.55 8.37 8.40 1ss6A13 LEU 100 HA 0.00 0.09 0.66 -0.75 4.35 4.34 1ss6A13 LEU 100 HB2 0.01 -0.04 0.12 -0.04 1.64 1.68 1ss6A13 LEU 100 HB3 0.01 0.06 -0.02 -0.04 1.64 1.64 1ss6A13 LEU 100 HG 0.01 0.01 0.01 -0.04 1.64 1.62 1ss6A13 LEU 100 HD13 0.01 -0.03 0.09 -0.04 0.93 0.95 1ss6A13 LEU 100 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 1ss6A13 SER 101 H 0.00 0.26 0.11 -0.55 8.46 8.29 1ss6A13 SER 101 HA 0.00 0.14 0.82 -0.75 4.49 4.70 1ss6A13 SER 101 HB2 0.00 0.00 -0.25 -0.04 3.95 3.66 1ss6A13 SER 101 HB3 -0.00 0.03 0.04 -0.04 3.93 3.96 1ss6A13 THR 102 H 0.00 0.14 -0.04 -0.55 8.28 7.83 1ss6A13 THR 102 HA 0.00 0.15 0.35 -0.75 4.39 4.13 1ss6A13 THR 102 HB -0.00 -0.02 0.06 -0.04 4.32 4.31 1ss6A13 THR 102 HG23 -0.00 0.01 0.03 -0.04 1.22 1.22