============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 6 1.000 0.554 2.930 -4.650 -99.200 -91.000 TRP 29 1.040 -0.664 4.046 11.353 -99.200 -91.000 TRP6 29 1.020 -0.054 5.611 13.009 -99.200 -91.000 HIS 50 0.900 0.825 -2.708 14.808 -99.200 -91.000 TYR 51 0.840 1.035 -6.798 7.949 -99.200 -91.000 TYR 58 0.840 5.797 -2.526 2.455 -99.200 -91.000 HIS 75 0.900 9.525 -5.702 -10.053 -99.200 -91.000 TYR 77 0.840 4.029 1.716 -10.853 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6pA20 MET 1 HA 0.02 -0.02 0.14 -0.75 4.52 3.90 2k6pA20 MET 1 HB2 -0.02 0.02 0.02 -0.04 2.15 2.13 2k6pA20 MET 1 HB3 -0.12 -0.01 -0.09 -0.04 2.03 1.78 2k6pA20 MET 1 HG2 0.03 -0.01 -0.08 -0.04 2.63 2.54 2k6pA20 MET 1 HG3 0.13 -0.14 -0.05 -0.04 2.56 2.45 2k6pA20 MET 1 HE3 0.07 0.02 -0.11 -0.04 2.10 2.04 2k6pA20 ARG 2 H 0.05 0.17 0.06 -0.55 8.46 8.19 2k6pA20 ARG 2 HA -0.04 0.24 0.63 -0.75 4.34 4.42 2k6pA20 ARG 2 HB2 0.01 -0.16 -0.10 -0.04 1.90 1.62 2k6pA20 ARG 2 HB3 -0.01 0.21 -0.34 -0.04 1.80 1.61 2k6pA20 ARG 2 HG2 0.03 -0.15 -0.00 -0.04 1.67 1.50 2k6pA20 ARG 2 HG3 0.02 0.03 -0.11 -0.04 1.67 1.56 2k6pA20 ARG 2 HD2 -0.01 0.16 -0.41 -0.04 3.22 2.92 2k6pA20 ARG 2 HD3 0.01 0.05 -0.20 -0.04 3.22 3.03 2k6pA20 ILE 3 H 0.01 0.48 0.11 -0.55 8.25 8.29 2k6pA20 ILE 3 HA 0.15 0.02 0.35 -0.75 4.18 3.94 2k6pA20 ILE 3 HB 0.05 0.08 0.09 -0.04 1.89 2.07 2k6pA20 ILE 3 HG12 0.11 -0.06 0.11 -0.04 1.49 1.61 2k6pA20 ILE 3 HG13 0.11 0.05 -0.00 -0.04 1.21 1.33 2k6pA20 ILE 3 HG23 0.03 0.03 -0.01 -0.04 0.93 0.94 2k6pA20 ILE 3 HD13 0.09 0.01 -0.22 -0.04 0.88 0.72 2k6pA20 ASP 4 H 0.05 0.07 -0.58 -0.55 8.40 7.38 2k6pA20 ASP 4 HA 0.05 0.09 0.50 -0.75 4.63 4.52 2k6pA20 ASP 4 HB2 0.03 0.01 0.03 -0.04 2.71 2.74 2k6pA20 ASP 4 HB3 0.02 0.06 0.01 -0.04 2.70 2.76 2k6pA20 LYS 5 H 0.05 0.11 -0.04 -0.55 8.42 7.99 2k6pA20 LYS 5 HA 0.03 0.17 0.63 -0.75 4.32 4.39 2k6pA20 LYS 5 HB2 0.03 -0.03 0.07 -0.04 1.87 1.90 2k6pA20 LYS 5 HB3 0.05 0.03 0.01 -0.04 1.79 1.84 2k6pA20 LYS 5 HG2 0.02 0.09 0.15 -0.04 1.46 1.67 2k6pA20 LYS 5 HG3 0.01 -0.01 0.06 -0.04 1.46 1.49 2k6pA20 LYS 5 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2k6pA20 LYS 5 HD3 0.01 0.05 0.04 -0.04 1.68 1.75 2k6pA20 LYS 5 HE2 0.00 0.02 0.03 -0.04 2.99 3.01 2k6pA20 LYS 5 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2k6pA20 PHE 6 H 0.17 0.39 -0.28 -0.55 8.34 8.07 2k6pA20 PHE 6 HA -0.03 0.16 0.58 -0.75 4.62 4.57 2k6pA20 PHE 6 HB2 -0.02 0.00 -0.15 -0.04 3.15 2.94 2k6pA20 PHE 6 HB3 -0.01 -0.12 0.01 -0.04 3.06 2.90 2k6pA20 PHE 6 HD2 -0.03 -0.03 -0.08 -0.04 7.28 7.10 2k6pA20 PHE 6 HE2 -0.05 -0.02 -0.01 -0.04 7.38 7.26 2k6pA20 PHE 6 HZ 0.04 0.21 0.08 -0.04 7.32 7.61 2k6pA20 LEU 7 H 0.14 0.30 0.02 -0.55 8.37 8.28 2k6pA20 LEU 7 HA -0.25 0.14 0.49 -0.75 4.35 3.98 2k6pA20 LEU 7 HB2 -0.14 0.01 0.05 -0.04 1.64 1.53 2k6pA20 LEU 7 HB3 -0.01 0.00 0.05 -0.04 1.64 1.65 2k6pA20 LEU 7 HG 0.05 0.22 0.15 -0.04 1.64 2.02 2k6pA20 LEU 7 HD13 0.00 -0.02 -0.23 -0.04 0.93 0.64 2k6pA20 LEU 7 HD23 0.05 -0.02 0.00 -0.04 0.89 0.88 2k6pA20 GLN 8 H -0.01 0.14 -0.50 -0.55 8.47 7.56 2k6pA20 GLN 8 HA -0.02 -0.01 0.71 -0.75 4.36 4.28 2k6pA20 GLN 8 HB2 0.01 0.21 0.16 -0.04 2.15 2.49 2k6pA20 GLN 8 HB3 0.00 -0.03 0.11 -0.04 2.02 2.06 2k6pA20 GLN 8 HG2 0.02 -0.10 -0.01 -0.04 2.40 2.27 2k6pA20 GLN 8 HG3 0.03 0.06 0.14 -0.04 2.39 2.57 2k6pA20 GLN 8 HE21 0.02 -0.12 -0.01 -0.04 6.97 6.83 2k6pA20 GLN 8 HE22 0.03 0.29 0.26 -0.04 7.69 8.23 2k6pA20 SER 9 H -0.06 0.10 -0.52 -0.55 8.46 7.44 2k6pA20 SER 9 HA -0.02 0.17 0.70 -0.75 4.49 4.58 2k6pA20 SER 9 HB2 -0.03 0.04 -0.12 -0.04 3.95 3.81 2k6pA20 SER 9 HB3 -0.01 0.09 0.16 -0.04 3.93 4.12 2k6pA20 VAL 10 H -0.15 0.37 -0.00 -0.55 8.24 7.90 2k6pA20 VAL 10 HA -0.05 -0.05 0.44 -0.75 4.13 3.71 2k6pA20 VAL 10 HB -0.07 0.01 0.09 -0.04 2.12 2.11 2k6pA20 VAL 10 HG13 -0.26 0.02 0.08 -0.04 0.97 0.77 2k6pA20 VAL 10 HG23 -0.22 0.02 0.02 -0.04 0.95 0.72 2k6pA20 GLY 11 H -0.06 -0.09 -0.72 -0.55 8.43 7.01 2k6pA20 GLY 11 HA2 -0.02 0.08 0.15 -0.51 4.01 3.70 2k6pA20 GLY 11 HA3 -0.02 0.20 0.85 -0.51 4.01 4.53 2k6pA20 LEU 12 H -0.06 0.16 0.16 -0.55 8.37 8.08 2k6pA20 LEU 12 HA -0.05 0.19 0.81 -0.75 4.35 4.56 2k6pA20 LEU 12 HB2 -0.13 -0.00 0.14 -0.04 1.64 1.61 2k6pA20 LEU 12 HB3 -0.13 -0.07 -0.02 -0.04 1.64 1.39 2k6pA20 LEU 12 HG -0.11 0.05 -0.05 -0.04 1.64 1.49 2k6pA20 LEU 12 HD13 -0.47 -0.03 -0.06 -0.04 0.93 0.33 2k6pA20 LEU 12 HD23 -0.11 -0.00 0.02 -0.04 0.89 0.76 2k6pA20 VAL 13 H -0.02 0.04 0.18 -0.55 8.24 7.89 2k6pA20 VAL 13 HA 0.03 0.15 0.72 -0.75 4.13 4.27 2k6pA20 VAL 13 HB 0.02 -0.05 0.02 -0.04 2.12 2.07 2k6pA20 VAL 13 HG13 0.01 -0.02 0.04 -0.04 0.97 0.95 2k6pA20 VAL 13 HG23 0.05 -0.01 0.01 -0.04 0.95 0.96 2k6pA20 LYS 14 H 0.05 0.25 0.15 -0.55 8.42 8.32 2k6pA20 LYS 14 HA 0.02 0.11 0.65 -0.75 4.32 4.34 2k6pA20 LYS 14 HB2 0.02 0.09 -0.32 -0.04 1.87 1.61 2k6pA20 LYS 14 HB3 0.03 0.01 -0.10 -0.04 1.79 1.69 2k6pA20 LYS 14 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 2k6pA20 LYS 14 HG3 0.01 -0.13 0.07 -0.04 1.46 1.37 2k6pA20 LYS 14 HD2 0.01 0.23 0.18 -0.04 1.69 2.07 2k6pA20 LYS 14 HD3 0.00 0.05 -0.11 -0.04 1.68 1.59 2k6pA20 LYS 14 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 2k6pA20 LYS 14 HE3 0.01 -0.05 0.02 -0.04 2.99 2.92 2k6pA20 ARG 15 H 0.02 0.19 0.10 -0.55 8.46 8.22 2k6pA20 ARG 15 HA 0.01 0.02 0.33 -0.75 4.34 3.96 2k6pA20 ARG 15 HB2 0.02 -0.03 -0.16 -0.04 1.90 1.69 2k6pA20 ARG 15 HB3 0.03 0.17 0.13 -0.04 1.80 2.09 2k6pA20 ARG 15 HG2 0.02 0.01 0.08 -0.04 1.67 1.74 2k6pA20 ARG 15 HG3 0.01 -0.01 0.21 -0.04 1.67 1.84 2k6pA20 ARG 15 HD2 0.01 -0.02 0.07 -0.04 3.22 3.24 2k6pA20 ARG 15 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 2k6pA20 ARG 16 H 0.02 -0.00 -0.63 -0.55 8.46 7.29 2k6pA20 ARG 16 HA 0.01 0.13 0.56 -0.75 4.34 4.29 2k6pA20 ARG 16 HB2 0.03 -0.06 0.01 -0.04 1.90 1.85 2k6pA20 ARG 16 HB3 0.02 -0.07 0.13 -0.04 1.80 1.84 2k6pA20 ARG 16 HG2 0.01 0.07 0.12 -0.04 1.67 1.83 2k6pA20 ARG 16 HG3 0.03 0.12 -0.56 -0.04 1.67 1.21 2k6pA20 ARG 16 HD2 0.02 -0.11 0.02 -0.04 3.22 3.11 2k6pA20 ARG 16 HD3 -0.00 -0.06 0.02 -0.04 3.22 3.13 2k6pA20 VAL 17 H 0.01 0.12 0.02 -0.55 8.24 7.84 2k6pA20 VAL 17 HA 0.01 0.25 0.82 -0.75 4.13 4.45 2k6pA20 VAL 17 HB 0.01 0.02 -0.03 -0.04 2.12 2.07 2k6pA20 VAL 17 HG13 0.00 0.04 0.07 -0.04 0.97 1.04 2k6pA20 VAL 17 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.78 2k6pA20 LEU 18 H 0.01 0.17 0.06 -0.55 8.37 8.06 2k6pA20 LEU 18 HA 0.01 0.03 0.37 -0.75 4.35 4.00 2k6pA20 LEU 18 HB2 0.01 0.16 0.02 -0.04 1.64 1.78 2k6pA20 LEU 18 HB3 0.00 0.01 0.06 -0.04 1.64 1.67 2k6pA20 LEU 18 HG 0.00 0.02 0.02 -0.04 1.64 1.64 2k6pA20 LEU 18 HD13 0.00 0.01 -0.20 -0.04 0.93 0.70 2k6pA20 LEU 18 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 2k6pA20 ALA 19 H 0.01 0.42 0.37 -0.55 8.40 8.66 2k6pA20 ALA 19 HA 0.00 0.03 0.48 -0.75 4.34 4.10 2k6pA20 ALA 19 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 2k6pA20 THR 20 H 0.01 0.17 0.14 -0.55 8.28 8.04 2k6pA20 THR 20 HA 0.01 0.14 0.74 -0.75 4.39 4.54 2k6pA20 THR 20 HB 0.02 -0.13 0.07 -0.04 4.32 4.23 2k6pA20 THR 20 HG23 0.01 0.06 0.02 -0.04 1.22 1.27 2k6pA20 ASP 21 H 0.01 0.28 0.17 -0.55 8.40 8.31 2k6pA20 ASP 21 HA 0.00 0.22 0.81 -0.75 4.63 4.92 2k6pA20 ASP 21 HB2 -0.00 0.04 0.08 -0.04 2.71 2.79 2k6pA20 ASP 21 HB3 -0.01 0.03 0.06 -0.04 2.70 2.74 2k6pA20 MET 22 H 0.02 0.13 0.13 -0.55 8.47 8.19 2k6pA20 MET 22 HA 0.01 0.16 0.44 -0.75 4.52 4.37 2k6pA20 MET 22 HB2 0.05 -0.00 0.15 -0.04 2.15 2.30 2k6pA20 MET 22 HB3 0.08 0.00 -0.04 -0.04 2.03 2.03 2k6pA20 MET 22 HG2 0.11 0.07 0.00 -0.04 2.63 2.78 2k6pA20 MET 22 HG3 0.01 0.05 0.06 -0.04 2.56 2.64 2k6pA20 MET 22 HE3 0.06 0.03 0.05 -0.04 2.10 2.19 2k6pA20 CYS 23 H 0.03 0.09 -0.26 -0.55 8.50 7.82 2k6pA20 CYS 23 HA 0.03 0.12 0.41 -0.75 4.58 4.39 2k6pA20 CYS 23 HB2 -0.00 -0.01 -0.03 -0.04 2.97 2.88 2k6pA20 CYS 23 HB3 0.02 -0.01 -0.04 -0.04 2.97 2.89 2k6pA20 ASN 24 H 0.01 0.03 -0.64 -0.55 8.53 7.39 2k6pA20 ASN 24 HA 0.00 0.13 0.59 -0.75 4.76 4.73 2k6pA20 ASN 24 HB2 0.00 0.01 0.15 -0.04 2.88 3.00 2k6pA20 ASN 24 HB3 0.00 0.05 0.08 -0.04 2.79 2.88 2k6pA20 ASN 24 HD21 0.00 0.04 -0.13 -0.04 7.03 6.91 2k6pA20 ASN 24 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.68 2k6pA20 VAL 25 H 0.01 0.74 0.17 -0.55 8.24 8.61 2k6pA20 VAL 25 HA 0.01 0.05 0.37 -0.75 4.13 3.81 2k6pA20 VAL 25 HB 0.00 0.02 0.01 -0.04 2.12 2.11 2k6pA20 VAL 25 HG13 -0.02 0.00 0.02 -0.04 0.97 0.93 2k6pA20 VAL 25 HG23 -0.00 -0.01 0.06 -0.04 0.95 0.96 2k6pA20 GLY 26 H 0.06 0.18 -0.46 -0.55 8.43 7.67 2k6pA20 GLY 26 HA2 0.14 0.05 0.17 -0.51 4.01 3.87 2k6pA20 GLY 26 HA3 0.11 0.20 0.79 -0.51 4.01 4.60 2k6pA20 ALA 27 H 0.14 0.53 0.22 -0.55 8.40 8.75 2k6pA20 ALA 27 HA 0.25 0.10 0.81 -0.75 4.34 4.75 2k6pA20 ALA 27 HB3 0.12 0.08 0.14 -0.04 1.41 1.71 2k6pA20 VAL 28 H 0.19 0.11 -0.10 -0.55 8.24 7.89 2k6pA20 VAL 28 HA 0.21 0.05 0.42 -0.75 4.13 4.06 2k6pA20 VAL 28 HB 0.04 0.15 0.20 -0.04 2.12 2.47 2k6pA20 VAL 28 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.90 2k6pA20 VAL 28 HG23 0.08 -0.05 -0.25 -0.04 0.95 0.68 2k6pA20 TRP 29 H 0.32 0.28 0.20 -0.55 7.97 8.23 2k6pA20 TRP 29 HA 0.03 0.28 0.74 -0.75 4.62 4.91 2k6pA20 TRP 29 HB2 0.07 -0.03 -0.05 -0.04 3.23 3.18 2k6pA20 TRP 29 HB3 0.05 -0.13 -0.19 -0.04 3.23 2.91 2k6pA20 TRP 29 HD1 0.05 -0.15 -1.43 -0.04 7.22 5.65 2k6pA20 TRP 29 HE1 -0.01 0.16 -0.20 -0.04 10.20 10.11 2k6pA20 TRP 29 HE3 0.03 -0.10 -0.82 -0.04 7.59 6.66 2k6pA20 TRP 29 HZ2 -0.02 0.03 -0.05 -0.04 7.44 7.36 2k6pA20 TRP 29 HZ3 0.01 0.14 -0.09 -0.04 7.13 7.16 2k6pA20 TRP 29 HH2 0.00 0.01 -0.03 -0.04 7.19 7.13 2k6pA20 LEU 30 H 0.01 0.48 0.12 -0.55 8.37 8.43 2k6pA20 LEU 30 HA 0.09 0.10 0.82 -0.75 4.35 4.61 2k6pA20 LEU 30 HB2 -0.00 -0.03 0.09 -0.04 1.64 1.66 2k6pA20 LEU 30 HB3 -0.00 0.06 0.05 -0.04 1.64 1.71 2k6pA20 LEU 30 HG 0.02 -0.04 0.10 -0.04 1.64 1.67 2k6pA20 LEU 30 HD13 -0.02 0.03 -0.01 -0.04 0.93 0.88 2k6pA20 LEU 30 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 2k6pA20 ASN 31 H 0.09 0.51 0.35 -0.55 8.53 8.93 2k6pA20 ASN 31 HA 0.08 -0.03 0.40 -0.75 4.76 4.45 2k6pA20 ASN 31 HB2 0.03 -0.02 -0.35 -0.04 2.88 2.50 2k6pA20 ASN 31 HB3 0.05 0.06 0.23 -0.04 2.79 3.10 2k6pA20 ASN 31 HD21 0.02 0.03 0.04 -0.04 7.03 7.07 2k6pA20 ASN 31 HD22 0.02 0.03 0.04 -0.04 7.74 7.79 2k6pA20 GLY 32 H 0.19 0.09 -0.43 -0.55 8.43 7.74 2k6pA20 GLY 32 HA2 0.29 -0.04 0.15 -0.51 4.01 3.90 2k6pA20 GLY 32 HA3 0.18 0.10 0.41 -0.51 4.01 4.18 2k6pA20 SER 33 H 0.24 0.13 -0.56 -0.55 8.46 7.73 2k6pA20 SER 33 HA 0.02 0.11 0.75 -0.75 4.49 4.62 2k6pA20 SER 33 HB2 -0.03 0.11 -0.01 -0.04 3.95 3.97 2k6pA20 SER 33 HB3 -0.10 -0.05 0.05 -0.04 3.93 3.79 2k6pA20 CYS 34 H -0.89 0.12 0.11 -0.55 8.50 7.30 2k6pA20 CYS 34 HA -1.50 0.17 0.46 -0.75 4.58 2.96 2k6pA20 CYS 34 HB2 -0.65 -0.02 0.15 -0.04 2.97 2.42 2k6pA20 CYS 34 HB3 -0.44 -0.02 -0.06 -0.04 2.97 2.41 2k6pA20 ALA 35 H -0.38 0.47 0.22 -0.55 8.40 8.17 2k6pA20 ALA 35 HA -0.14 0.06 0.73 -0.75 4.34 4.23 2k6pA20 ALA 35 HB3 -0.07 0.00 -0.01 -0.04 1.41 1.29 2k6pA20 LYS 36 H -0.08 0.13 0.10 -0.55 8.42 8.01 2k6pA20 LYS 36 HA -0.05 0.20 0.42 -0.75 4.32 4.13 2k6pA20 LYS 36 HB2 -0.05 0.09 0.13 -0.04 1.87 1.99 2k6pA20 LYS 36 HB3 -0.03 -0.11 0.06 -0.04 1.79 1.67 2k6pA20 LYS 36 HG2 -0.02 0.02 0.05 -0.04 1.46 1.47 2k6pA20 LYS 36 HG3 -0.03 0.04 0.12 -0.04 1.46 1.55 2k6pA20 LYS 36 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 2k6pA20 LYS 36 HD3 -0.03 0.04 0.01 -0.04 1.68 1.65 2k6pA20 LYS 36 HE2 -0.06 -0.05 -0.04 -0.04 2.99 2.80 2k6pA20 LYS 36 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.91 2k6pA20 ALA 37 H -0.02 0.22 0.10 -0.55 8.40 8.16 2k6pA20 ALA 37 HA 0.00 0.15 0.73 -0.75 4.34 4.46 2k6pA20 ALA 37 HB3 0.00 0.01 0.16 -0.04 1.41 1.54 2k6pA20 SER 38 H -0.02 0.08 -0.64 -0.55 8.46 7.33 2k6pA20 SER 38 HA -0.01 0.18 0.57 -0.75 4.49 4.48 2k6pA20 SER 38 HB2 -0.01 -0.08 -0.23 -0.04 3.95 3.59 2k6pA20 SER 38 HB3 -0.02 0.03 0.07 -0.04 3.93 3.97 2k6pA20 LYS 39 H -0.02 0.11 -0.10 -0.55 8.42 7.86 2k6pA20 LYS 39 HA -0.03 0.18 0.88 -0.75 4.32 4.60 2k6pA20 LYS 39 HB2 -0.03 -0.03 0.11 -0.04 1.87 1.88 2k6pA20 LYS 39 HB3 -0.04 0.15 0.07 -0.04 1.79 1.93 2k6pA20 LYS 39 HG2 -0.04 -0.20 -0.13 -0.04 1.46 1.05 2k6pA20 LYS 39 HG3 -0.06 -0.01 0.09 -0.04 1.46 1.44 2k6pA20 LYS 39 HD2 -0.05 0.12 0.02 -0.04 1.69 1.74 2k6pA20 LYS 39 HD3 -0.04 0.14 -0.15 -0.04 1.68 1.59 2k6pA20 LYS 39 HE2 -0.04 0.11 -0.06 -0.04 2.99 2.97 2k6pA20 LYS 39 HE3 -0.04 -0.21 -0.06 -0.04 2.99 2.64 2k6pA20 GLU 40 H -0.03 0.13 0.17 -0.55 8.60 8.33 2k6pA20 GLU 40 HA -0.04 0.30 0.59 -0.75 4.29 4.39 2k6pA20 GLU 40 HB2 -0.05 0.13 0.16 -0.04 2.09 2.29 2k6pA20 GLU 40 HB3 -0.03 -0.01 0.15 -0.04 1.99 2.06 2k6pA20 GLU 40 HG2 -0.03 -0.12 0.11 -0.04 2.34 2.26 2k6pA20 GLU 40 HG3 -0.04 0.02 -0.17 -0.04 2.34 2.12 2k6pA20 VAL 41 H -0.10 0.44 0.18 -0.55 8.24 8.21 2k6pA20 VAL 41 HA -0.09 0.18 0.86 -0.75 4.13 4.33 2k6pA20 VAL 41 HB -0.23 0.02 0.06 -0.04 2.12 1.92 2k6pA20 VAL 41 HG13 -0.08 -0.01 -0.18 -0.04 0.97 0.66 2k6pA20 VAL 41 HG23 -0.41 0.01 -0.31 -0.04 0.95 0.20 2k6pA20 LYS 42 H -0.12 0.14 0.11 -0.55 8.42 8.01 2k6pA20 LYS 42 HA -0.10 0.20 0.79 -0.75 4.32 4.46 2k6pA20 LYS 42 HB2 -0.04 -0.02 -0.04 -0.04 1.87 1.72 2k6pA20 LYS 42 HB3 -0.04 0.07 0.08 -0.04 1.79 1.86 2k6pA20 LYS 42 HG2 -0.04 0.00 0.05 -0.04 1.46 1.43 2k6pA20 LYS 42 HG3 -0.05 0.03 -0.34 -0.04 1.46 1.06 2k6pA20 LYS 42 HD2 -0.03 -0.01 -0.09 -0.04 1.69 1.53 2k6pA20 LYS 42 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.62 2k6pA20 LYS 42 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.92 2k6pA20 LYS 42 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 2k6pA20 ALA 43 H -0.04 0.14 0.09 -0.55 8.40 8.04 2k6pA20 ALA 43 HA -0.01 0.06 0.39 -0.75 4.34 4.02 2k6pA20 ALA 43 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 2k6pA20 GLY 44 H 0.04 0.32 0.01 -0.55 8.43 8.26 2k6pA20 GLY 44 HA2 0.04 0.14 0.37 -0.51 4.01 4.05 2k6pA20 GLY 44 HA3 0.02 -0.01 0.39 -0.51 4.01 3.90 2k6pA20 ASP 45 H 0.02 0.10 -0.14 -0.55 8.40 7.83 2k6pA20 ASP 45 HA 0.02 0.23 0.87 -0.75 4.63 5.00 2k6pA20 ASP 45 HB2 -0.03 0.18 -0.04 -0.04 2.71 2.78 2k6pA20 ASP 45 HB3 0.01 -0.02 0.03 -0.04 2.70 2.67 2k6pA20 THR 46 H 0.05 0.13 0.23 -0.55 8.28 8.13 2k6pA20 THR 46 HA 0.09 0.31 1.00 -0.75 4.39 5.04 2k6pA20 THR 46 HB 0.08 -0.17 0.10 -0.04 4.32 4.29 2k6pA20 THR 46 HG23 0.07 0.02 -0.05 -0.04 1.22 1.22 2k6pA20 ILE 47 H 0.16 0.96 0.16 -0.55 8.25 8.98 2k6pA20 ILE 47 HA 0.16 0.19 1.06 -0.75 4.18 4.83 2k6pA20 ILE 47 HB 0.24 -0.09 0.07 -0.04 1.89 2.07 2k6pA20 ILE 47 HG12 0.14 -0.02 -0.45 -0.04 1.49 1.12 2k6pA20 ILE 47 HG13 0.21 -0.01 -0.14 -0.04 1.21 1.22 2k6pA20 ILE 47 HG23 0.15 0.01 -0.09 -0.04 0.93 0.96 2k6pA20 ILE 47 HD13 0.07 0.01 -0.12 -0.04 0.88 0.81 2k6pA20 SER 48 H 0.21 0.53 0.27 -0.55 8.46 8.92 2k6pA20 SER 48 HA 0.14 -0.03 0.73 -0.75 4.49 4.57 2k6pA20 SER 48 HB2 0.27 0.08 0.17 -0.04 3.95 4.43 2k6pA20 SER 48 HB3 0.04 0.08 -0.03 -0.04 3.93 3.98 2k6pA20 LEU 49 H 0.11 0.07 0.24 -0.55 8.37 8.25 2k6pA20 LEU 49 HA 0.26 0.32 0.76 -0.75 4.35 4.93 2k6pA20 LEU 49 HB2 0.30 -0.16 0.07 -0.04 1.64 1.81 2k6pA20 LEU 49 HB3 0.47 0.06 -0.07 -0.04 1.64 2.06 2k6pA20 LEU 49 HG 0.25 0.13 0.01 -0.04 1.64 1.99 2k6pA20 LEU 49 HD13 0.24 -0.01 -0.36 -0.04 0.93 0.76 2k6pA20 LEU 49 HD23 0.24 -0.01 -0.07 -0.04 0.89 1.01 2k6pA20 HIS 50 H 0.25 0.12 0.20 -0.55 8.41 8.43 2k6pA20 HIS 50 HA 0.05 0.09 0.74 -0.75 4.63 4.76 2k6pA20 HIS 50 HB2 -0.08 0.09 0.06 -0.04 3.26 3.29 2k6pA20 HIS 50 HB3 0.01 -0.04 -0.08 -0.04 3.20 3.05 2k6pA20 HIS 50 HD2 -0.15 -0.04 -0.04 -0.04 6.97 6.69 2k6pA20 HIS 50 HE1 -0.01 -0.02 -0.12 -0.04 7.75 7.56 2k6pA20 TYR 51 H -0.15 0.26 0.05 -0.55 8.29 7.91 2k6pA20 TYR 51 HA -0.01 0.18 0.82 -0.75 4.56 4.80 2k6pA20 TYR 51 HB2 -0.05 0.41 0.10 -0.04 3.06 3.47 2k6pA20 TYR 51 HB3 -0.03 -0.19 0.10 -0.04 2.98 2.82 2k6pA20 TYR 51 HD2 0.03 -0.09 -0.44 -0.04 7.15 6.61 2k6pA20 TYR 51 HE2 0.06 -0.03 -0.06 -0.04 6.85 6.77 2k6pA20 LEU 52 H 0.06 0.16 0.14 -0.55 8.37 8.19 2k6pA20 LEU 52 HA -0.01 0.12 0.39 -0.75 4.35 4.10 2k6pA20 LEU 52 HB2 0.02 0.06 0.04 -0.04 1.64 1.71 2k6pA20 LEU 52 HB3 0.02 0.02 0.11 -0.04 1.64 1.74 2k6pA20 LEU 52 HG 0.09 -0.17 0.15 -0.04 1.64 1.67 2k6pA20 LEU 52 HD13 0.03 0.03 -0.12 -0.04 0.93 0.83 2k6pA20 LEU 52 HD23 0.04 0.01 0.03 -0.04 0.89 0.94 2k6pA20 LYS 53 H 0.08 -0.01 -0.16 -0.55 8.42 7.77 2k6pA20 LYS 53 HA -0.00 0.13 0.53 -0.75 4.32 4.22 2k6pA20 LYS 53 HB2 -0.01 0.04 0.01 -0.04 1.87 1.87 2k6pA20 LYS 53 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 2k6pA20 LYS 53 HG2 0.07 -0.12 0.03 -0.04 1.46 1.40 2k6pA20 LYS 53 HG3 -0.01 0.14 -0.11 -0.04 1.46 1.44 2k6pA20 LYS 53 HD2 -0.10 0.03 -0.08 -0.04 1.69 1.50 2k6pA20 LYS 53 HD3 -0.04 0.03 -0.08 -0.04 1.68 1.55 2k6pA20 LYS 53 HE2 0.03 -0.06 -0.00 -0.04 2.99 2.92 2k6pA20 LYS 53 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.90 2k6pA20 GLY 54 H -0.00 -0.04 -0.30 -0.55 8.43 7.54 2k6pA20 GLY 54 HA2 -0.11 0.06 0.25 -0.51 4.01 3.70 2k6pA20 GLY 54 HA3 -0.06 0.20 0.66 -0.51 4.01 4.30 2k6pA20 ILE 55 H -0.09 0.15 0.17 -0.55 8.25 7.94 2k6pA20 ILE 55 HA -0.02 0.35 0.91 -0.75 4.18 4.66 2k6pA20 ILE 55 HB -0.07 0.04 0.07 -0.04 1.89 1.89 2k6pA20 ILE 55 HG12 -0.09 0.00 -0.02 -0.04 1.49 1.35 2k6pA20 ILE 55 HG13 -0.12 -0.03 0.00 -0.04 1.21 1.02 2k6pA20 ILE 55 HG23 -0.04 0.00 0.03 -0.04 0.93 0.88 2k6pA20 ILE 55 HD13 -0.09 0.00 0.06 -0.04 0.88 0.81 2k6pA20 GLU 56 H -0.02 0.11 0.29 -0.55 8.60 8.44 2k6pA20 GLU 56 HA -0.19 0.25 0.83 -0.75 4.29 4.43 2k6pA20 GLU 56 HB2 -0.05 -0.11 0.12 -0.04 2.09 2.01 2k6pA20 GLU 56 HB3 -0.76 0.03 -0.06 -0.04 1.99 1.16 2k6pA20 GLU 56 HG2 -0.16 0.02 -0.06 -0.04 2.34 2.10 2k6pA20 GLU 56 HG3 -0.16 0.06 -0.25 -0.04 2.34 1.95 2k6pA20 GLU 57 H 0.00 -0.12 0.22 -0.55 8.60 8.16 2k6pA20 GLU 57 HA 0.08 -0.01 0.41 -0.75 4.29 4.01 2k6pA20 GLU 57 HB2 -0.04 -0.08 -0.30 -0.04 2.09 1.62 2k6pA20 GLU 57 HB3 -0.06 0.23 0.21 -0.04 1.99 2.33 2k6pA20 GLU 57 HG2 0.02 0.05 -0.12 -0.04 2.34 2.25 2k6pA20 GLU 57 HG3 0.04 -0.12 -0.08 -0.04 2.34 2.14 2k6pA20 TYR 58 H 0.35 0.79 0.32 -0.55 8.29 9.20 2k6pA20 TYR 58 HA 0.03 0.11 0.92 -0.75 4.56 4.87 2k6pA20 TYR 58 HB2 0.08 -0.05 0.05 -0.04 3.06 3.11 2k6pA20 TYR 58 HB3 0.07 -0.05 -0.02 -0.04 2.98 2.93 2k6pA20 TYR 58 HD2 0.04 0.06 -0.18 -0.04 7.15 7.02 2k6pA20 TYR 58 HE2 -0.03 -0.00 -0.07 -0.04 6.85 6.71 2k6pA20 THR 59 H 0.22 0.36 0.31 -0.55 8.28 8.63 2k6pA20 THR 59 HA 0.12 0.22 1.02 -0.75 4.39 5.00 2k6pA20 THR 59 HB 0.08 -0.02 0.05 -0.04 4.32 4.39 2k6pA20 THR 59 HG23 0.06 0.02 -0.25 -0.04 1.22 1.01 2k6pA20 ILE 60 H 0.11 0.82 0.29 -0.55 8.25 8.92 2k6pA20 ILE 60 HA 0.27 0.24 0.81 -0.75 4.18 4.75 2k6pA20 ILE 60 HB 0.02 -0.22 0.26 -0.04 1.89 1.91 2k6pA20 ILE 60 HG12 -0.03 -0.02 -0.03 -0.04 1.49 1.36 2k6pA20 ILE 60 HG13 0.16 -0.08 -0.05 -0.04 1.21 1.21 2k6pA20 ILE 60 HG23 0.00 -0.01 -0.01 -0.04 0.93 0.88 2k6pA20 ILE 60 HD13 -0.08 0.07 -0.10 -0.04 0.88 0.72 2k6pA20 LEU 61 H 0.21 0.78 0.22 -0.55 8.37 9.03 2k6pA20 LEU 61 HA 0.08 0.08 0.54 -0.75 4.35 4.29 2k6pA20 LEU 61 HB2 0.11 0.08 -0.01 -0.04 1.64 1.77 2k6pA20 LEU 61 HB3 0.05 0.00 0.04 -0.04 1.64 1.69 2k6pA20 LEU 61 HG 0.10 -0.03 -0.39 -0.04 1.64 1.28 2k6pA20 LEU 61 HD13 -0.00 -0.04 -0.31 -0.04 0.93 0.54 2k6pA20 LEU 61 HD23 0.06 -0.01 -0.17 -0.04 0.89 0.73 2k6pA20 GLN 62 H 0.25 0.31 0.12 -0.55 8.47 8.61 2k6pA20 GLN 62 HA 0.09 -0.01 0.36 -0.75 4.36 4.04 2k6pA20 GLN 62 HB2 0.17 0.17 -0.42 -0.04 2.15 2.03 2k6pA20 GLN 62 HB3 0.30 -0.02 -0.13 -0.04 2.02 2.13 2k6pA20 GLN 62 HG2 0.07 -0.19 0.14 -0.04 2.40 2.38 2k6pA20 GLN 62 HG3 0.08 0.11 0.15 -0.04 2.39 2.69 2k6pA20 GLN 62 HE21 0.07 -0.03 -0.13 -0.04 6.97 6.84 2k6pA20 GLN 62 HE22 0.08 0.02 -0.07 -0.04 7.69 7.67 2k6pA20 ILE 63 H 0.05 0.20 0.04 -0.55 8.25 7.98 2k6pA20 ILE 63 HA 0.03 0.21 0.94 -0.75 4.18 4.60 2k6pA20 ILE 63 HB -0.04 0.04 0.16 -0.04 1.89 2.01 2k6pA20 ILE 63 HG12 -0.06 -0.13 -0.41 -0.04 1.49 0.85 2k6pA20 ILE 63 HG13 -0.13 0.06 -0.25 -0.04 1.21 0.86 2k6pA20 ILE 63 HG23 -0.09 -0.03 -0.08 -0.04 0.93 0.69 2k6pA20 ILE 63 HD13 -0.36 0.14 -0.45 -0.04 0.88 0.17 2k6pA20 PRO 64 HA -0.05 0.13 0.37 -0.51 4.44 4.38 2k6pA20 PRO 64 HB2 -0.21 0.01 -0.05 -0.04 2.28 1.99 2k6pA20 PRO 64 HB3 -0.28 0.07 0.02 -0.04 2.02 1.79 2k6pA20 PRO 64 HG2 -0.46 -0.10 -0.00 -0.04 2.03 1.43 2k6pA20 PRO 64 HG3 -2.23 0.08 -0.02 -0.04 2.03 -0.19 2k6pA20 PRO 64 HD2 -0.10 0.11 0.19 -0.04 3.68 3.85 2k6pA20 PRO 64 HD3 -0.60 0.19 -0.18 -0.04 3.65 3.02 2k6pA20 ALA 65 H -0.05 0.02 -0.44 -0.55 8.40 7.38 2k6pA20 ALA 65 HA -0.01 0.04 0.24 -0.75 4.34 3.86 2k6pA20 ALA 65 HB3 -0.02 0.04 -0.05 -0.04 1.41 1.34 2k6pA20 LEU 66 H -0.07 -0.06 -0.25 -0.55 8.37 7.44 2k6pA20 LEU 66 HA -0.02 0.22 0.59 -0.75 4.35 4.39 2k6pA20 LEU 66 HB2 -0.12 -0.04 -0.07 -0.04 1.64 1.38 2k6pA20 LEU 66 HB3 -0.04 -0.12 -0.12 -0.04 1.64 1.31 2k6pA20 LEU 66 HG -0.01 0.03 -0.00 -0.04 1.64 1.61 2k6pA20 LEU 66 HD13 -0.03 0.03 -0.17 -0.04 0.93 0.72 2k6pA20 LEU 66 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.74 2k6pA20 LYS 67 H -0.01 0.07 0.11 -0.55 8.42 8.03 2k6pA20 LYS 67 HA -0.00 0.23 0.88 -0.75 4.32 4.67 2k6pA20 LYS 67 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.89 2k6pA20 LYS 67 HB3 -0.00 0.01 0.04 -0.04 1.79 1.80 2k6pA20 LYS 67 HG2 -0.00 0.07 -0.12 -0.04 1.46 1.37 2k6pA20 LYS 67 HG3 -0.00 0.01 -0.08 -0.04 1.46 1.35 2k6pA20 LYS 67 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 2k6pA20 LYS 67 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 2k6pA20 LYS 67 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2k6pA20 LYS 67 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2k6pA20 ASN 68 H -0.01 -0.05 -0.04 -0.55 8.53 7.89 2k6pA20 ASN 68 HA -0.02 0.12 0.42 -0.75 4.76 4.52 2k6pA20 ASN 68 HB2 -0.01 0.09 -0.22 -0.04 2.88 2.71 2k6pA20 ASN 68 HB3 -0.00 -0.07 0.06 -0.04 2.79 2.74 2k6pA20 ASN 68 HD21 -0.01 -0.01 0.10 -0.04 7.03 7.07 2k6pA20 ASN 68 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.72 2k6pA20 VAL 69 H -0.03 0.11 -0.19 -0.55 8.24 7.59 2k6pA20 VAL 69 HA 0.02 0.09 0.60 -0.75 4.13 4.08 2k6pA20 VAL 69 HB 0.02 0.04 0.15 -0.04 2.12 2.29 2k6pA20 VAL 69 HG13 0.12 0.02 -0.09 -0.04 0.97 0.97 2k6pA20 VAL 69 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.80 2k6pA20 PRO 70 HA 0.01 0.19 0.44 -0.51 4.44 4.57 2k6pA20 PRO 70 HB2 0.02 -0.03 0.10 -0.04 2.28 2.33 2k6pA20 PRO 70 HB3 0.02 0.09 0.11 -0.04 2.02 2.19 2k6pA20 PRO 70 HG2 0.03 -0.07 -0.07 -0.04 2.03 1.87 2k6pA20 PRO 70 HG3 0.02 0.09 0.05 -0.04 2.03 2.15 2k6pA20 PRO 70 HD2 0.04 -0.02 0.20 -0.04 3.68 3.86 2k6pA20 PRO 70 HD3 0.02 0.27 0.27 -0.04 3.65 4.16 2k6pA20 ARG 71 H 0.02 0.17 0.11 -0.55 8.46 8.21 2k6pA20 ARG 71 HA 0.05 0.14 0.67 -0.75 4.34 4.45 2k6pA20 ARG 71 HB2 0.01 0.01 0.17 -0.04 1.90 2.06 2k6pA20 ARG 71 HB3 0.02 0.01 0.27 -0.04 1.80 2.05 2k6pA20 ARG 71 HG2 -0.00 -0.00 0.01 -0.04 1.67 1.63 2k6pA20 ARG 71 HG3 0.02 0.04 0.04 -0.04 1.67 1.73 2k6pA20 ARG 71 HD2 0.00 0.03 0.03 -0.04 3.22 3.24 2k6pA20 ARG 71 HD3 -0.00 -0.02 0.05 -0.04 3.22 3.20 2k6pA20 LYS 72 H 0.09 0.11 0.13 -0.55 8.42 8.20 2k6pA20 LYS 72 HA 0.17 0.13 0.41 -0.75 4.32 4.28 2k6pA20 LYS 72 HB2 0.04 -0.10 -0.41 -0.04 1.87 1.35 2k6pA20 LYS 72 HB3 0.02 0.01 -0.11 -0.04 1.79 1.67 2k6pA20 LYS 72 HG2 0.06 0.16 0.34 -0.04 1.46 1.97 2k6pA20 LYS 72 HG3 0.03 -0.04 -0.01 -0.04 1.46 1.40 2k6pA20 LYS 72 HD2 0.02 -0.01 0.02 -0.04 1.69 1.69 2k6pA20 LYS 72 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2k6pA20 LYS 72 HE2 0.10 -0.02 0.09 -0.04 2.99 3.11 2k6pA20 LYS 72 HE3 0.06 0.02 0.06 -0.04 2.99 3.08 2k6pA20 ASP 73 H 0.02 0.17 0.11 -0.55 8.40 8.14 2k6pA20 ASP 73 HA -0.31 0.29 0.86 -0.75 4.63 4.72 2k6pA20 ASP 73 HB2 0.06 0.00 0.05 -0.04 2.71 2.78 2k6pA20 ASP 73 HB3 -0.00 0.01 0.00 -0.04 2.70 2.66 2k6pA20 THR 74 H 0.04 0.08 0.15 -0.55 8.28 8.00 2k6pA20 THR 74 HA 0.07 0.00 0.41 -0.75 4.39 4.12 2k6pA20 THR 74 HB 0.03 0.31 0.20 -0.04 4.32 4.82 2k6pA20 THR 74 HG23 0.10 -0.02 0.08 -0.04 1.22 1.34 2k6pA20 HIS 75 H -0.00 0.04 -0.60 -0.55 8.41 7.30 2k6pA20 HIS 75 HA -0.02 0.25 0.75 -0.75 4.63 4.86 2k6pA20 HIS 75 HB2 -0.02 0.04 0.16 -0.04 3.26 3.41 2k6pA20 HIS 75 HB3 -0.02 0.00 -0.02 -0.04 3.20 3.12 2k6pA20 HIS 75 HD2 -0.03 -0.21 -0.24 -0.04 6.97 6.46 2k6pA20 HIS 75 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.63 2k6pA20 LEU 76 H -0.26 0.40 -0.48 -0.55 8.37 7.48 2k6pA20 LEU 76 HA -0.22 0.21 0.80 -0.75 4.35 4.39 2k6pA20 LEU 76 HB2 -0.57 0.03 0.08 -0.04 1.64 1.14 2k6pA20 LEU 76 HB3 -0.54 -0.04 0.12 -0.04 1.64 1.15 2k6pA20 LEU 76 HG -0.38 0.13 -0.09 -0.04 1.64 1.26 2k6pA20 LEU 76 HD13 -0.37 0.01 0.03 -0.04 0.93 0.57 2k6pA20 LEU 76 HD23 -0.17 -0.01 0.05 -0.04 0.89 0.72 2k6pA20 TYR 77 H -0.06 0.11 0.05 -0.55 8.29 7.85 2k6pA20 TYR 77 HA 0.06 0.17 0.97 -0.75 4.56 5.00 2k6pA20 TYR 77 HB2 -0.11 0.05 0.08 -0.04 3.06 3.04 2k6pA20 TYR 77 HB3 0.14 0.04 0.15 -0.04 2.98 3.26 2k6pA20 TYR 77 HD2 -0.01 -0.01 -0.09 -0.04 7.15 7.00 2k6pA20 TYR 77 HE2 -0.01 -0.04 -0.12 -0.04 6.85 6.64 2k6pA20 ILE 78 H 0.07 0.14 0.10 -0.55 8.25 8.01 2k6pA20 ILE 78 HA 0.18 0.34 0.79 -0.75 4.18 4.74 2k6pA20 ILE 78 HB 0.17 0.01 -0.19 -0.04 1.89 1.83 2k6pA20 ILE 78 HG12 0.19 0.05 -0.28 -0.04 1.49 1.41 2k6pA20 ILE 78 HG13 0.23 -0.03 -0.16 -0.04 1.21 1.20 2k6pA20 ILE 78 HG23 -0.06 0.01 -0.02 -0.04 0.93 0.82 2k6pA20 ILE 78 HD13 -0.07 -0.02 -0.11 -0.04 0.88 0.64 2k6pA20 ALA 79 H 0.17 0.39 0.28 -0.55 8.40 8.69 2k6pA20 ALA 79 HA 0.16 0.22 0.82 -0.75 4.34 4.78 2k6pA20 ALA 79 HB3 0.07 0.01 -0.10 -0.04 1.41 1.34 2k6pA20 PRO 80 HA -0.49 -0.01 0.41 -0.51 4.44 3.83 2k6pA20 PRO 80 HB2 -0.23 0.14 0.03 -0.04 2.28 2.18 2k6pA20 PRO 80 HB3 -0.42 -0.05 0.04 -0.04 2.02 1.55 2k6pA20 PRO 80 HG2 -0.04 0.04 0.14 -0.04 2.03 2.13 2k6pA20 PRO 80 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 2k6pA20 PRO 80 HD2 0.06 0.11 0.20 -0.04 3.68 4.00 2k6pA20 PRO 80 HD3 0.17 0.12 0.15 -0.04 3.65 4.05 2k6pA20 LYS 81 H -0.13 0.30 0.50 -0.55 8.42 8.54 2k6pA20 LYS 81 HA -0.03 0.00 0.51 -0.75 4.32 4.05 2k6pA20 LYS 81 HB2 -0.00 -0.06 0.03 -0.04 1.87 1.80 2k6pA20 LYS 81 HB3 -0.03 0.02 -0.02 -0.04 1.79 1.72 2k6pA20 LYS 81 HG2 -0.01 -0.03 0.09 -0.04 1.46 1.47 2k6pA20 LYS 81 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.40 2k6pA20 LYS 81 HD2 0.03 -0.03 -0.09 -0.04 1.69 1.55 2k6pA20 LYS 81 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.54 2k6pA20 LYS 81 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 2k6pA20 LYS 81 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2k6pA20 THR 82 H -0.03 0.16 0.21 -0.55 8.28 8.07 2k6pA20 THR 82 HA -0.06 0.20 0.74 -0.75 4.39 4.52 2k6pA20 THR 82 HB -0.03 -0.07 -0.08 -0.04 4.32 4.11 2k6pA20 THR 82 HG23 -0.05 -0.01 0.04 -0.04 1.22 1.16 2k6pA20 LYS 83 H -0.03 0.30 0.17 -0.55 8.42 8.30 2k6pA20 LYS 83 HA -0.02 0.12 0.73 -0.75 4.32 4.40 2k6pA20 LYS 83 HB2 -0.02 0.02 -0.03 -0.04 1.87 1.80 2k6pA20 LYS 83 HB3 -0.01 -0.05 0.00 -0.04 1.79 1.69 2k6pA20 LYS 83 HG2 -0.02 0.02 -0.69 -0.04 1.46 0.73 2k6pA20 LYS 83 HG3 -0.01 -0.01 -0.12 -0.04 1.46 1.27 2k6pA20 LYS 83 HD2 -0.01 -0.07 0.16 -0.04 1.69 1.73 2k6pA20 LYS 83 HD3 -0.01 0.06 0.04 -0.04 1.68 1.73 2k6pA20 LYS 83 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.96 2k6pA20 LYS 83 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 2k6pA20 GLU 84 H -0.01 0.16 0.05 -0.55 8.60 8.25 2k6pA20 GLU 84 HA -0.02 0.15 0.31 -0.75 4.29 3.98 2k6pA20 GLU 84 HB2 -0.01 -0.00 0.11 -0.04 2.09 2.15 2k6pA20 GLU 84 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 2k6pA20 GLU 84 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 2k6pA20 GLU 84 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.30