============================================================================= 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 0.912 2.541 -3.828 -99.200 -91.000 TRP 29 1.040 -0.711 4.040 11.215 -99.200 -91.000 TRP6 29 1.020 0.171 5.605 12.745 -99.200 -91.000 HIS 50 0.900 0.884 -2.190 13.967 -99.200 -91.000 TYR 51 0.840 1.158 -7.230 7.393 -99.200 -91.000 TYR 58 0.840 6.627 -2.425 1.840 -99.200 -91.000 HIS 75 0.900 10.771 -4.869 -7.066 -99.200 -91.000 TYR 77 0.840 4.134 1.767 -11.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6pA1 MET 1 HA 0.02 -0.04 0.17 -0.75 4.52 3.92 2k6pA1 MET 1 HB2 0.00 -0.05 0.03 -0.04 2.15 2.10 2k6pA1 MET 1 HB3 -0.05 0.00 -0.01 -0.04 2.03 1.93 2k6pA1 MET 1 HG2 0.12 -0.02 -0.13 -0.04 2.63 2.56 2k6pA1 MET 1 HG3 0.16 -0.06 -0.11 -0.04 2.56 2.51 2k6pA1 MET 1 HE3 0.11 -0.07 0.02 -0.04 2.10 2.13 2k6pA1 ARG 2 H 0.05 0.15 0.09 -0.55 8.46 8.20 2k6pA1 ARG 2 HA -0.04 0.12 0.96 -0.75 4.34 4.62 2k6pA1 ARG 2 HB2 0.02 -0.18 -0.04 -0.04 1.90 1.66 2k6pA1 ARG 2 HB3 -0.01 0.22 -0.09 -0.04 1.80 1.89 2k6pA1 ARG 2 HG2 -0.02 0.10 -0.32 -0.04 1.67 1.39 2k6pA1 ARG 2 HG3 -0.00 -0.00 -0.40 -0.04 1.67 1.23 2k6pA1 ARG 2 HD2 -0.00 0.05 -0.13 -0.04 3.22 3.10 2k6pA1 ARG 2 HD3 -0.00 -0.07 -0.20 -0.04 3.22 2.90 2k6pA1 ILE 3 H -0.00 0.48 0.16 -0.55 8.25 8.34 2k6pA1 ILE 3 HA 0.16 0.04 0.35 -0.75 4.18 3.98 2k6pA1 ILE 3 HB 0.03 0.08 0.10 -0.04 1.89 2.06 2k6pA1 ILE 3 HG12 0.14 -0.04 0.11 -0.04 1.49 1.67 2k6pA1 ILE 3 HG13 0.10 0.04 0.01 -0.04 1.21 1.32 2k6pA1 ILE 3 HG23 0.03 0.05 -0.03 -0.04 0.93 0.94 2k6pA1 ILE 3 HD13 0.09 -0.01 -0.22 -0.04 0.88 0.70 2k6pA1 ASP 4 H 0.04 0.06 -0.55 -0.55 8.40 7.41 2k6pA1 ASP 4 HA 0.04 0.07 0.46 -0.75 4.63 4.44 2k6pA1 ASP 4 HB2 0.02 0.07 -0.01 -0.04 2.71 2.74 2k6pA1 ASP 4 HB3 0.02 -0.03 0.07 -0.04 2.70 2.72 2k6pA1 LYS 5 H 0.05 0.10 -0.02 -0.55 8.42 8.00 2k6pA1 LYS 5 HA 0.02 0.15 0.63 -0.75 4.32 4.37 2k6pA1 LYS 5 HB2 0.02 -0.05 0.08 -0.04 1.87 1.88 2k6pA1 LYS 5 HB3 0.04 0.01 0.05 -0.04 1.79 1.86 2k6pA1 LYS 5 HG2 0.01 0.07 0.22 -0.04 1.46 1.72 2k6pA1 LYS 5 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 2k6pA1 LYS 5 HD2 0.02 0.12 0.14 -0.04 1.69 1.93 2k6pA1 LYS 5 HD3 0.00 -0.02 0.12 -0.04 1.68 1.74 2k6pA1 LYS 5 HE2 0.01 -0.08 0.02 -0.04 2.99 2.91 2k6pA1 LYS 5 HE3 0.01 0.04 0.00 -0.04 2.99 3.00 2k6pA1 PHE 6 H 0.17 0.35 -0.31 -0.55 8.34 7.99 2k6pA1 PHE 6 HA -0.02 0.16 0.46 -0.75 4.62 4.45 2k6pA1 PHE 6 HB2 -0.01 0.01 -0.26 -0.04 3.15 2.84 2k6pA1 PHE 6 HB3 -0.01 -0.12 0.00 -0.04 3.06 2.89 2k6pA1 PHE 6 HD2 -0.02 -0.02 -0.11 -0.04 7.28 7.09 2k6pA1 PHE 6 HE2 0.01 0.01 -0.11 -0.04 7.38 7.25 2k6pA1 PHE 6 HZ 0.07 0.12 -0.17 -0.04 7.32 7.31 2k6pA1 LEU 7 H 0.13 0.31 0.00 -0.55 8.37 8.27 2k6pA1 LEU 7 HA -0.32 0.16 0.58 -0.75 4.35 4.02 2k6pA1 LEU 7 HB2 -0.12 -0.01 0.08 -0.04 1.64 1.54 2k6pA1 LEU 7 HB3 -0.02 0.00 0.03 -0.04 1.64 1.61 2k6pA1 LEU 7 HG 0.08 0.23 0.16 -0.04 1.64 2.07 2k6pA1 LEU 7 HD13 0.02 -0.02 -0.19 -0.04 0.93 0.70 2k6pA1 LEU 7 HD23 0.10 -0.02 -0.00 -0.04 0.89 0.93 2k6pA1 GLN 8 H -0.01 0.16 -0.37 -0.55 8.47 7.71 2k6pA1 GLN 8 HA -0.02 0.11 0.78 -0.75 4.36 4.48 2k6pA1 GLN 8 HB2 0.01 0.18 0.21 -0.04 2.15 2.51 2k6pA1 GLN 8 HB3 0.00 -0.02 0.20 -0.04 2.02 2.15 2k6pA1 GLN 8 HG2 0.01 -0.07 0.04 -0.04 2.40 2.34 2k6pA1 GLN 8 HG3 0.03 0.06 0.17 -0.04 2.39 2.60 2k6pA1 GLN 8 HE21 0.01 0.08 0.06 -0.04 6.97 7.08 2k6pA1 GLN 8 HE22 0.01 -0.15 0.04 -0.04 7.69 7.55 2k6pA1 SER 9 H -0.06 0.17 -0.56 -0.55 8.46 7.46 2k6pA1 SER 9 HA -0.03 0.17 0.87 -0.75 4.49 4.75 2k6pA1 SER 9 HB2 -0.01 -0.04 0.16 -0.04 3.95 4.02 2k6pA1 SER 9 HB3 -0.03 0.10 0.35 -0.04 3.93 4.31 2k6pA1 VAL 10 H -0.10 -0.04 -0.35 -0.55 8.24 7.20 2k6pA1 VAL 10 HA -0.08 0.30 1.01 -0.75 4.13 4.60 2k6pA1 VAL 10 HB -0.16 0.03 0.08 -0.04 2.12 2.02 2k6pA1 VAL 10 HG13 -0.33 -0.02 -0.03 -0.04 0.97 0.55 2k6pA1 VAL 10 HG23 -0.24 -0.11 0.02 -0.04 0.95 0.58 2k6pA1 GLY 11 H -0.07 -0.09 -0.08 -0.55 8.43 7.64 2k6pA1 GLY 11 HA2 -0.03 0.01 0.12 -0.51 4.01 3.59 2k6pA1 GLY 11 HA3 -0.05 0.26 0.83 -0.51 4.01 4.54 2k6pA1 LEU 12 H -0.08 -0.02 0.04 -0.55 8.37 7.76 2k6pA1 LEU 12 HA -0.06 0.15 0.58 -0.75 4.35 4.26 2k6pA1 LEU 12 HB2 -0.12 0.21 0.26 -0.04 1.64 1.95 2k6pA1 LEU 12 HB3 -0.06 -0.01 0.00 -0.04 1.64 1.53 2k6pA1 LEU 12 HG -0.15 0.03 -0.06 -0.04 1.64 1.42 2k6pA1 LEU 12 HD13 -0.37 -0.01 -0.03 -0.04 0.93 0.49 2k6pA1 LEU 12 HD23 -0.19 -0.01 -0.05 -0.04 0.89 0.60 2k6pA1 VAL 13 H -0.02 0.22 0.12 -0.55 8.24 8.01 2k6pA1 VAL 13 HA 0.04 0.20 0.93 -0.75 4.13 4.54 2k6pA1 VAL 13 HB 0.03 -0.02 -0.05 -0.04 2.12 2.05 2k6pA1 VAL 13 HG13 0.15 0.01 -0.10 -0.04 0.97 0.99 2k6pA1 VAL 13 HG23 0.02 -0.01 0.07 -0.04 0.95 0.99 2k6pA1 LYS 14 H 0.01 0.22 0.04 -0.55 8.42 8.14 2k6pA1 LYS 14 HA -0.00 0.22 0.90 -0.75 4.32 4.68 2k6pA1 LYS 14 HB2 0.00 -0.01 0.08 -0.04 1.87 1.91 2k6pA1 LYS 14 HB3 -0.00 0.03 -0.00 -0.04 1.79 1.77 2k6pA1 LYS 14 HG2 -0.01 0.04 -0.17 -0.04 1.46 1.28 2k6pA1 LYS 14 HG3 -0.01 -0.01 -0.26 -0.04 1.46 1.13 2k6pA1 LYS 14 HD2 -0.01 0.03 -0.09 -0.04 1.69 1.58 2k6pA1 LYS 14 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.59 2k6pA1 LYS 14 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.88 2k6pA1 LYS 14 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.89 2k6pA1 ARG 15 H 0.00 0.31 0.24 -0.55 8.46 8.46 2k6pA1 ARG 15 HA 0.00 0.16 0.63 -0.75 4.34 4.38 2k6pA1 ARG 15 HB2 0.00 0.00 -0.27 -0.04 1.90 1.59 2k6pA1 ARG 15 HB3 0.00 -0.05 -0.07 -0.04 1.80 1.65 2k6pA1 ARG 15 HG2 0.00 -0.06 0.05 -0.04 1.67 1.61 2k6pA1 ARG 15 HG3 0.00 0.18 0.12 -0.04 1.67 1.93 2k6pA1 ARG 15 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.19 2k6pA1 ARG 15 HD3 -0.00 -0.00 -0.12 -0.04 3.22 3.06 2k6pA1 ARG 16 H 0.00 0.18 0.03 -0.55 8.46 8.12 2k6pA1 ARG 16 HA -0.00 0.20 0.87 -0.75 4.34 4.66 2k6pA1 ARG 16 HB2 0.00 -0.00 0.19 -0.04 1.90 2.05 2k6pA1 ARG 16 HB3 0.00 0.02 0.08 -0.04 1.80 1.85 2k6pA1 ARG 16 HG2 0.00 0.18 -0.49 -0.04 1.67 1.32 2k6pA1 ARG 16 HG3 0.00 -0.01 -0.17 -0.04 1.67 1.45 2k6pA1 ARG 16 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.14 2k6pA1 ARG 16 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 2k6pA1 VAL 17 H -0.00 0.30 -0.02 -0.55 8.24 7.97 2k6pA1 VAL 17 HA -0.00 0.13 0.68 -0.75 4.13 4.19 2k6pA1 VAL 17 HB -0.00 0.10 -0.15 -0.04 2.12 2.03 2k6pA1 VAL 17 HG13 -0.00 0.06 -0.05 -0.04 0.97 0.94 2k6pA1 VAL 17 HG23 -0.00 0.03 0.07 -0.04 0.95 1.01 2k6pA1 LEU 18 H -0.00 0.21 0.11 -0.55 8.37 8.14 2k6pA1 LEU 18 HA -0.00 0.15 0.51 -0.75 4.35 4.26 2k6pA1 LEU 18 HB2 -0.00 0.04 0.15 -0.04 1.64 1.78 2k6pA1 LEU 18 HB3 -0.00 0.01 0.09 -0.04 1.64 1.70 2k6pA1 LEU 18 HG -0.00 0.03 0.01 -0.04 1.64 1.64 2k6pA1 LEU 18 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.86 2k6pA1 LEU 18 HD23 -0.00 0.00 -0.20 -0.04 0.89 0.65 2k6pA1 ALA 19 H -0.00 0.02 -0.52 -0.55 8.40 7.35 2k6pA1 ALA 19 HA -0.00 0.20 0.93 -0.75 4.34 4.71 2k6pA1 ALA 19 HB3 -0.00 0.02 -0.03 -0.04 1.41 1.36 2k6pA1 THR 20 H -0.00 0.23 0.05 -0.55 8.28 8.01 2k6pA1 THR 20 HA 0.00 0.04 0.43 -0.75 4.39 4.11 2k6pA1 THR 20 HB 0.01 -0.13 0.05 -0.04 4.32 4.21 2k6pA1 THR 20 HG23 0.00 0.06 0.06 -0.04 1.22 1.30 2k6pA1 ASP 21 H -0.00 0.20 0.30 -0.55 8.40 8.35 2k6pA1 ASP 21 HA -0.01 0.21 0.75 -0.75 4.63 4.83 2k6pA1 ASP 21 HB2 -0.01 0.04 0.17 -0.04 2.71 2.87 2k6pA1 ASP 21 HB3 -0.02 0.02 0.01 -0.04 2.70 2.66 2k6pA1 MET 22 H -0.00 0.12 0.10 -0.55 8.47 8.14 2k6pA1 MET 22 HA -0.02 0.14 0.42 -0.75 4.52 4.31 2k6pA1 MET 22 HB2 0.00 0.02 0.15 -0.04 2.15 2.28 2k6pA1 MET 22 HB3 0.03 0.05 -0.05 -0.04 2.03 2.01 2k6pA1 MET 22 HG2 0.04 0.06 -0.04 -0.04 2.63 2.66 2k6pA1 MET 22 HG3 -0.01 -0.03 0.11 -0.04 2.56 2.59 2k6pA1 MET 22 HE3 -0.09 -0.01 -0.00 -0.04 2.10 1.96 2k6pA1 CYS 23 H 0.01 0.06 -0.53 -0.55 8.50 7.49 2k6pA1 CYS 23 HA 0.03 0.17 0.56 -0.75 4.58 4.59 2k6pA1 CYS 23 HB2 -0.00 -0.01 0.01 -0.04 2.97 2.93 2k6pA1 CYS 23 HB3 0.01 -0.03 -0.14 -0.04 2.97 2.77 2k6pA1 ASN 24 H 0.00 0.10 -0.39 -0.55 8.53 7.70 2k6pA1 ASN 24 HA 0.00 0.17 0.68 -0.75 4.76 4.86 2k6pA1 ASN 24 HB2 -0.00 -0.02 0.21 -0.04 2.88 3.03 2k6pA1 ASN 24 HB3 -0.00 0.04 -0.03 -0.04 2.79 2.75 2k6pA1 ASN 24 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.97 2k6pA1 ASN 24 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.67 2k6pA1 VAL 25 H -0.00 0.74 0.16 -0.55 8.24 8.59 2k6pA1 VAL 25 HA -0.02 0.06 0.36 -0.75 4.13 3.78 2k6pA1 VAL 25 HB -0.04 0.03 -0.02 -0.04 2.12 2.05 2k6pA1 VAL 25 HG13 -0.03 -0.03 -0.00 -0.04 0.97 0.87 2k6pA1 VAL 25 HG23 -0.02 -0.04 -0.00 -0.04 0.95 0.84 2k6pA1 GLY 26 H 0.04 0.02 -0.59 -0.55 8.43 7.36 2k6pA1 GLY 26 HA2 0.17 0.08 0.14 -0.51 4.01 3.88 2k6pA1 GLY 26 HA3 0.02 0.21 0.75 -0.51 4.01 4.48 2k6pA1 ALA 27 H 0.09 0.31 0.18 -0.55 8.40 8.44 2k6pA1 ALA 27 HA 0.20 0.08 0.79 -0.75 4.34 4.65 2k6pA1 ALA 27 HB3 0.04 0.07 0.16 -0.04 1.41 1.64 2k6pA1 VAL 28 H 0.17 0.24 0.09 -0.55 8.24 8.19 2k6pA1 VAL 28 HA 0.18 0.06 0.48 -0.75 4.13 4.09 2k6pA1 VAL 28 HB 0.05 0.24 0.24 -0.04 2.12 2.61 2k6pA1 VAL 28 HG13 0.03 -0.04 -0.12 -0.04 0.97 0.81 2k6pA1 VAL 28 HG23 0.06 -0.02 -0.32 -0.04 0.95 0.63 2k6pA1 TRP 29 H 0.29 0.32 0.21 -0.55 7.97 8.25 2k6pA1 TRP 29 HA 0.03 0.22 0.73 -0.75 4.62 4.85 2k6pA1 TRP 29 HB2 0.08 0.05 -0.16 -0.04 3.23 3.16 2k6pA1 TRP 29 HB3 0.06 -0.13 -0.22 -0.04 3.23 2.89 2k6pA1 TRP 29 HD1 0.04 -0.11 -1.10 -0.04 7.22 6.02 2k6pA1 TRP 29 HE1 -0.01 0.03 -0.12 -0.04 10.20 10.07 2k6pA1 TRP 29 HE3 0.04 -0.18 -0.69 -0.04 7.59 6.72 2k6pA1 TRP 29 HZ2 0.01 0.03 -0.03 -0.04 7.44 7.41 2k6pA1 TRP 29 HZ3 0.03 0.31 -0.20 -0.04 7.13 7.23 2k6pA1 TRP 29 HH2 0.02 0.03 -0.02 -0.04 7.19 7.18 2k6pA1 LEU 30 H -0.02 0.63 0.19 -0.55 8.37 8.62 2k6pA1 LEU 30 HA 0.10 0.15 1.03 -0.75 4.35 4.88 2k6pA1 LEU 30 HB2 0.01 -0.06 0.01 -0.04 1.64 1.56 2k6pA1 LEU 30 HB3 -0.02 0.06 0.08 -0.04 1.64 1.72 2k6pA1 LEU 30 HG 0.01 -0.02 0.09 -0.04 1.64 1.68 2k6pA1 LEU 30 HD13 -0.02 -0.00 0.07 -0.04 0.93 0.94 2k6pA1 LEU 30 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 2k6pA1 ASN 31 H 0.09 0.22 0.15 -0.55 8.53 8.44 2k6pA1 ASN 31 HA 0.07 0.02 0.33 -0.75 4.76 4.43 2k6pA1 ASN 31 HB2 0.02 -0.05 -0.12 -0.04 2.88 2.69 2k6pA1 ASN 31 HB3 0.02 0.18 0.14 -0.04 2.79 3.10 2k6pA1 ASN 31 HD21 0.01 0.03 0.06 -0.04 7.03 7.09 2k6pA1 ASN 31 HD22 0.02 -0.00 0.04 -0.04 7.74 7.76 2k6pA1 GLY 32 H 0.20 0.03 -0.33 -0.55 8.43 7.78 2k6pA1 GLY 32 HA2 0.36 -0.01 0.14 -0.51 4.01 3.99 2k6pA1 GLY 32 HA3 0.20 0.09 0.35 -0.51 4.01 4.14 2k6pA1 SER 33 H 0.19 0.10 -0.61 -0.55 8.46 7.59 2k6pA1 SER 33 HA -0.38 0.11 0.76 -0.75 4.49 4.23 2k6pA1 SER 33 HB2 -0.07 0.17 -0.07 -0.04 3.95 3.94 2k6pA1 SER 33 HB3 -0.24 0.03 -0.07 -0.04 3.93 3.61 2k6pA1 CYS 34 H -1.72 0.13 0.10 -0.55 8.50 6.47 2k6pA1 CYS 34 HA -2.01 0.18 0.55 -0.75 4.58 2.54 2k6pA1 CYS 34 HB2 -0.52 0.07 0.03 -0.04 2.97 2.51 2k6pA1 CYS 34 HB3 -1.27 0.01 0.10 -0.04 2.97 1.76 2k6pA1 ALA 35 H -0.36 0.62 0.28 -0.55 8.40 8.39 2k6pA1 ALA 35 HA -0.18 0.14 0.86 -0.75 4.34 4.41 2k6pA1 ALA 35 HB3 -0.10 -0.02 -0.03 -0.04 1.41 1.23 2k6pA1 LYS 36 H -0.08 0.10 0.11 -0.55 8.42 8.00 2k6pA1 LYS 36 HA -0.04 0.25 0.55 -0.75 4.32 4.33 2k6pA1 LYS 36 HB2 -0.05 0.07 0.12 -0.04 1.87 1.97 2k6pA1 LYS 36 HB3 -0.03 -0.12 0.11 -0.04 1.79 1.70 2k6pA1 LYS 36 HG2 -0.03 0.03 0.03 -0.04 1.46 1.46 2k6pA1 LYS 36 HG3 -0.03 0.03 0.07 -0.04 1.46 1.49 2k6pA1 LYS 36 HD2 -0.06 -0.03 -0.05 -0.04 1.69 1.51 2k6pA1 LYS 36 HD3 -0.04 0.03 -0.01 -0.04 1.68 1.62 2k6pA1 LYS 36 HE2 -0.03 0.09 -0.05 -0.04 2.99 2.95 2k6pA1 LYS 36 HE3 -0.04 0.04 -0.05 -0.04 2.99 2.89 2k6pA1 ALA 37 H -0.02 0.23 0.10 -0.55 8.40 8.16 2k6pA1 ALA 37 HA 0.00 0.16 0.71 -0.75 4.34 4.45 2k6pA1 ALA 37 HB3 0.00 0.01 0.16 -0.04 1.41 1.54 2k6pA1 SER 38 H -0.02 0.08 -0.64 -0.55 8.46 7.34 2k6pA1 SER 38 HA -0.01 0.20 0.64 -0.75 4.49 4.56 2k6pA1 SER 38 HB2 -0.02 0.00 0.01 -0.04 3.95 3.90 2k6pA1 SER 38 HB3 -0.01 0.06 0.14 -0.04 3.93 4.08 2k6pA1 LYS 39 H -0.02 0.11 -0.10 -0.55 8.42 7.86 2k6pA1 LYS 39 HA -0.03 0.20 0.86 -0.75 4.32 4.60 2k6pA1 LYS 39 HB2 -0.04 -0.11 0.03 -0.04 1.87 1.70 2k6pA1 LYS 39 HB3 -0.03 -0.03 0.09 -0.04 1.79 1.78 2k6pA1 LYS 39 HG2 -0.05 -0.01 -0.04 -0.04 1.46 1.32 2k6pA1 LYS 39 HG3 -0.04 0.20 -0.09 -0.04 1.46 1.49 2k6pA1 LYS 39 HD2 -0.06 -0.11 0.02 -0.04 1.69 1.50 2k6pA1 LYS 39 HD3 -0.06 0.06 0.01 -0.04 1.68 1.65 2k6pA1 LYS 39 HE2 -0.04 0.07 0.05 -0.04 2.99 3.02 2k6pA1 LYS 39 HE3 -0.04 -0.02 0.12 -0.04 2.99 3.01 2k6pA1 GLU 40 H -0.03 0.18 0.15 -0.55 8.60 8.36 2k6pA1 GLU 40 HA -0.04 0.03 0.54 -0.75 4.29 4.08 2k6pA1 GLU 40 HB2 -0.03 -0.03 0.10 -0.04 2.09 2.10 2k6pA1 GLU 40 HB3 -0.03 -0.03 0.09 -0.04 1.99 1.97 2k6pA1 GLU 40 HG2 -0.04 -0.04 -0.01 -0.04 2.34 2.21 2k6pA1 GLU 40 HG3 -0.05 0.22 0.17 -0.04 2.34 2.63 2k6pA1 VAL 41 H -0.09 0.44 0.39 -0.55 8.24 8.44 2k6pA1 VAL 41 HA -0.10 0.14 0.79 -0.75 4.13 4.21 2k6pA1 VAL 41 HB -0.31 0.06 0.03 -0.04 2.12 1.86 2k6pA1 VAL 41 HG13 -0.13 -0.01 -0.08 -0.04 0.97 0.71 2k6pA1 VAL 41 HG23 -0.36 0.05 -0.26 -0.04 0.95 0.34 2k6pA1 LYS 42 H -0.11 0.13 0.15 -0.55 8.42 8.04 2k6pA1 LYS 42 HA -0.07 0.21 0.87 -0.75 4.32 4.58 2k6pA1 LYS 42 HB2 -0.04 -0.00 -0.01 -0.04 1.87 1.78 2k6pA1 LYS 42 HB3 -0.03 0.01 0.09 -0.04 1.79 1.82 2k6pA1 LYS 42 HG2 -0.05 -0.02 -0.64 -0.04 1.46 0.71 2k6pA1 LYS 42 HG3 -0.03 0.00 -0.09 -0.04 1.46 1.30 2k6pA1 LYS 42 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.63 2k6pA1 LYS 42 HD3 -0.03 0.02 -0.09 -0.04 1.68 1.54 2k6pA1 LYS 42 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2k6pA1 LYS 42 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 2k6pA1 ALA 43 H -0.03 0.13 0.09 -0.55 8.40 8.04 2k6pA1 ALA 43 HA -0.02 0.05 0.31 -0.75 4.34 3.93 2k6pA1 ALA 43 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 2k6pA1 GLY 44 H 0.04 0.21 -0.11 -0.55 8.43 8.03 2k6pA1 GLY 44 HA2 0.04 0.15 0.42 -0.51 4.01 4.10 2k6pA1 GLY 44 HA3 0.02 -0.03 0.39 -0.51 4.01 3.89 2k6pA1 ASP 45 H 0.01 0.07 -0.26 -0.55 8.40 7.67 2k6pA1 ASP 45 HA 0.02 0.22 0.85 -0.75 4.63 4.96 2k6pA1 ASP 45 HB2 -0.04 0.29 -0.06 -0.04 2.71 2.86 2k6pA1 ASP 45 HB3 -0.01 -0.01 0.15 -0.04 2.70 2.79 2k6pA1 THR 46 H 0.04 0.09 0.24 -0.55 8.28 8.10 2k6pA1 THR 46 HA 0.09 0.30 1.12 -0.75 4.39 5.16 2k6pA1 THR 46 HB 0.08 -0.18 0.14 -0.04 4.32 4.31 2k6pA1 THR 46 HG23 0.10 0.06 -0.02 -0.04 1.22 1.32 2k6pA1 ILE 47 H 0.16 0.86 0.19 -0.55 8.25 8.92 2k6pA1 ILE 47 HA 0.15 0.14 0.96 -0.75 4.18 4.68 2k6pA1 ILE 47 HB 0.26 -0.10 0.01 -0.04 1.89 2.01 2k6pA1 ILE 47 HG12 0.16 -0.11 -0.72 -0.04 1.49 0.78 2k6pA1 ILE 47 HG13 0.37 -0.01 -0.22 -0.04 1.21 1.30 2k6pA1 ILE 47 HG23 0.19 0.01 -0.08 -0.04 0.93 1.00 2k6pA1 ILE 47 HD13 0.01 0.02 -0.03 -0.04 0.88 0.83 2k6pA1 SER 48 H 0.21 0.53 0.35 -0.55 8.46 9.00 2k6pA1 SER 48 HA 0.17 0.16 0.94 -0.75 4.49 5.01 2k6pA1 SER 48 HB2 0.33 0.12 0.17 -0.04 3.95 4.53 2k6pA1 SER 48 HB3 0.13 0.05 -0.02 -0.04 3.93 4.04 2k6pA1 LEU 49 H 0.13 0.24 0.31 -0.55 8.37 8.51 2k6pA1 LEU 49 HA 0.21 0.26 0.86 -0.75 4.35 4.92 2k6pA1 LEU 49 HB2 0.26 0.11 0.05 -0.04 1.64 2.01 2k6pA1 LEU 49 HB3 0.40 -0.03 -0.04 -0.04 1.64 1.93 2k6pA1 LEU 49 HG 0.16 0.13 -0.11 -0.04 1.64 1.78 2k6pA1 LEU 49 HD13 0.08 -0.02 -0.08 -0.04 0.93 0.86 2k6pA1 LEU 49 HD23 0.21 -0.00 0.01 -0.04 0.89 1.07 2k6pA1 HIS 50 H 0.20 0.12 0.26 -0.55 8.41 8.44 2k6pA1 HIS 50 HA 0.06 0.10 0.93 -0.75 4.63 4.96 2k6pA1 HIS 50 HB2 -0.06 0.15 0.11 -0.04 3.26 3.42 2k6pA1 HIS 50 HB3 -0.02 -0.08 -0.21 -0.04 3.20 2.85 2k6pA1 HIS 50 HD2 -0.02 0.02 -0.18 -0.04 6.97 6.75 2k6pA1 HIS 50 HE1 -0.13 -0.04 -0.02 -0.04 7.75 7.52 2k6pA1 TYR 51 H -0.04 0.22 0.10 -0.55 8.29 8.01 2k6pA1 TYR 51 HA 0.06 0.18 0.76 -0.75 4.56 4.81 2k6pA1 TYR 51 HB2 -0.03 0.42 0.10 -0.04 3.06 3.51 2k6pA1 TYR 51 HB3 0.00 -0.29 0.21 -0.04 2.98 2.85 2k6pA1 TYR 51 HD2 0.02 -0.09 -0.38 -0.04 7.15 6.66 2k6pA1 TYR 51 HE2 0.03 -0.02 -0.07 -0.04 6.85 6.75 2k6pA1 LEU 52 H 0.19 0.15 0.17 -0.55 8.37 8.33 2k6pA1 LEU 52 HA 0.07 0.22 0.71 -0.75 4.35 4.60 2k6pA1 LEU 52 HB2 0.05 0.05 0.10 -0.04 1.64 1.79 2k6pA1 LEU 52 HB3 0.05 0.02 0.05 -0.04 1.64 1.72 2k6pA1 LEU 52 HG 0.09 -0.02 -0.01 -0.04 1.64 1.66 2k6pA1 LEU 52 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 2k6pA1 LEU 52 HD23 0.08 -0.00 0.05 -0.04 0.89 0.98 2k6pA1 LYS 53 H 0.11 -0.04 -0.00 -0.55 8.42 7.93 2k6pA1 LYS 53 HA 0.01 0.23 0.83 -0.75 4.32 4.64 2k6pA1 LYS 53 HB2 -0.00 0.04 0.06 -0.04 1.87 1.93 2k6pA1 LYS 53 HB3 0.03 -0.02 0.02 -0.04 1.79 1.78 2k6pA1 LYS 53 HG2 0.03 -0.13 0.08 -0.04 1.46 1.39 2k6pA1 LYS 53 HG3 -0.05 0.06 -0.18 -0.04 1.46 1.26 2k6pA1 LYS 53 HD2 -0.08 0.04 -0.03 -0.04 1.69 1.58 2k6pA1 LYS 53 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2k6pA1 LYS 53 HE2 0.17 -0.14 0.06 -0.04 2.99 3.04 2k6pA1 LYS 53 HE3 0.05 0.05 0.01 -0.04 2.99 3.05 2k6pA1 GLY 54 H 0.03 -0.04 -0.11 -0.55 8.43 7.76 2k6pA1 GLY 54 HA2 -0.07 0.06 0.26 -0.51 4.01 3.75 2k6pA1 GLY 54 HA3 -0.06 0.16 0.43 -0.51 4.01 4.04 2k6pA1 ILE 55 H -0.11 0.14 0.16 -0.55 8.25 7.88 2k6pA1 ILE 55 HA -0.09 0.24 0.90 -0.75 4.18 4.48 2k6pA1 ILE 55 HB -0.12 -0.02 0.05 -0.04 1.89 1.76 2k6pA1 ILE 55 HG12 -0.22 -0.06 0.06 -0.04 1.49 1.22 2k6pA1 ILE 55 HG13 -0.26 0.03 0.01 -0.04 1.21 0.95 2k6pA1 ILE 55 HG23 -0.12 0.02 -0.00 -0.04 0.93 0.79 2k6pA1 ILE 55 HD13 -0.82 0.01 -0.02 -0.04 0.88 0.02 2k6pA1 GLU 56 H 0.03 0.59 0.35 -0.55 8.60 9.03 2k6pA1 GLU 56 HA -0.07 0.15 0.88 -0.75 4.29 4.51 2k6pA1 GLU 56 HB2 0.21 -0.03 0.07 -0.04 2.09 2.31 2k6pA1 GLU 56 HB3 0.03 0.00 -0.03 -0.04 1.99 1.94 2k6pA1 GLU 56 HG2 -0.07 0.11 -0.81 -0.04 2.34 1.52 2k6pA1 GLU 56 HG3 -0.12 -0.01 -0.19 -0.04 2.34 1.97 2k6pA1 GLU 57 H -0.09 0.24 0.12 -0.55 8.60 8.31 2k6pA1 GLU 57 HA 0.14 0.29 1.13 -0.75 4.29 5.09 2k6pA1 GLU 57 HB2 -0.00 -0.03 0.01 -0.04 2.09 2.02 2k6pA1 GLU 57 HB3 -0.00 0.01 0.17 -0.04 1.99 2.13 2k6pA1 GLU 57 HG2 0.09 0.04 -0.11 -0.04 2.34 2.32 2k6pA1 GLU 57 HG3 0.07 -0.05 -0.05 -0.04 2.34 2.26 2k6pA1 TYR 58 H 0.40 0.92 0.34 -0.55 8.29 9.40 2k6pA1 TYR 58 HA 0.04 -0.01 0.92 -0.75 4.56 4.76 2k6pA1 TYR 58 HB2 0.10 0.00 0.01 -0.04 3.06 3.14 2k6pA1 TYR 58 HB3 0.08 -0.06 -0.06 -0.04 2.98 2.90 2k6pA1 TYR 58 HD2 0.03 0.05 -0.31 -0.04 7.15 6.88 2k6pA1 TYR 58 HE2 -0.03 0.03 -0.11 -0.04 6.85 6.69 2k6pA1 THR 59 H 0.23 0.54 0.33 -0.55 8.28 8.84 2k6pA1 THR 59 HA 0.13 0.14 1.06 -0.75 4.39 4.96 2k6pA1 THR 59 HB 0.09 -0.03 0.03 -0.04 4.32 4.37 2k6pA1 THR 59 HG23 0.07 0.03 -0.17 -0.04 1.22 1.10 2k6pA1 ILE 60 H 0.10 0.67 0.13 -0.55 8.25 8.59 2k6pA1 ILE 60 HA 0.26 0.23 0.81 -0.75 4.18 4.73 2k6pA1 ILE 60 HB -0.01 -0.22 0.19 -0.04 1.89 1.81 2k6pA1 ILE 60 HG12 0.01 -0.01 -0.12 -0.04 1.49 1.33 2k6pA1 ILE 60 HG13 0.04 -0.03 -0.24 -0.04 1.21 0.94 2k6pA1 ILE 60 HG23 -0.04 0.01 -0.06 -0.04 0.93 0.79 2k6pA1 ILE 60 HD13 -0.38 0.03 -0.08 -0.04 0.88 0.40 2k6pA1 LEU 61 H 0.21 0.72 0.15 -0.55 8.37 8.90 2k6pA1 LEU 61 HA 0.09 0.09 0.56 -0.75 4.35 4.33 2k6pA1 LEU 61 HB2 0.13 0.11 -0.14 -0.04 1.64 1.70 2k6pA1 LEU 61 HB3 0.08 -0.00 0.01 -0.04 1.64 1.68 2k6pA1 LEU 61 HG 0.12 -0.01 -0.38 -0.04 1.64 1.33 2k6pA1 LEU 61 HD13 0.05 -0.04 -0.27 -0.04 0.93 0.63 2k6pA1 LEU 61 HD23 0.07 0.00 -0.17 -0.04 0.89 0.75 2k6pA1 GLN 62 H 0.21 0.34 0.17 -0.55 8.47 8.64 2k6pA1 GLN 62 HA 0.08 -0.01 0.38 -0.75 4.36 4.05 2k6pA1 GLN 62 HB2 0.16 0.14 -0.43 -0.04 2.15 1.98 2k6pA1 GLN 62 HB3 0.25 -0.02 -0.12 -0.04 2.02 2.09 2k6pA1 GLN 62 HG2 0.10 -0.00 -0.01 -0.04 2.40 2.45 2k6pA1 GLN 62 HG3 0.06 -0.11 0.17 -0.04 2.39 2.47 2k6pA1 GLN 62 HE21 0.10 -0.03 -0.02 -0.04 6.97 6.97 2k6pA1 GLN 62 HE22 0.05 -0.02 0.02 -0.04 7.69 7.71 2k6pA1 ILE 63 H 0.04 0.19 0.05 -0.55 8.25 7.98 2k6pA1 ILE 63 HA -0.02 0.21 0.94 -0.75 4.18 4.56 2k6pA1 ILE 63 HB -0.03 0.02 0.18 -0.04 1.89 2.03 2k6pA1 ILE 63 HG12 -0.04 -0.15 -0.30 -0.04 1.49 0.95 2k6pA1 ILE 63 HG13 -0.08 0.09 -0.19 -0.04 1.21 0.99 2k6pA1 ILE 63 HG23 -0.06 -0.03 -0.06 -0.04 0.93 0.74 2k6pA1 ILE 63 HD13 -0.20 0.06 -0.48 -0.04 0.88 0.22 2k6pA1 PRO 64 HA -0.06 0.11 0.38 -0.51 4.44 4.36 2k6pA1 PRO 64 HB2 -0.26 0.03 -0.06 -0.04 2.28 1.94 2k6pA1 PRO 64 HB3 -0.30 0.04 0.03 -0.04 2.02 1.75 2k6pA1 PRO 64 HG2 -0.54 -0.06 -0.01 -0.04 2.03 1.38 2k6pA1 PRO 64 HG3 -2.63 0.07 -0.00 -0.04 2.03 -0.57 2k6pA1 PRO 64 HD2 -0.19 0.11 0.20 -0.04 3.68 3.76 2k6pA1 PRO 64 HD3 -0.36 0.18 -0.20 -0.04 3.65 3.23 2k6pA1 ALA 65 H -0.09 0.01 -0.43 -0.55 8.40 7.35 2k6pA1 ALA 65 HA -0.03 0.07 0.25 -0.75 4.34 3.87 2k6pA1 ALA 65 HB3 -0.03 0.07 0.04 -0.04 1.41 1.45 2k6pA1 LEU 66 H -0.07 0.01 -0.08 -0.55 8.37 7.68 2k6pA1 LEU 66 HA -0.03 0.21 0.77 -0.75 4.35 4.55 2k6pA1 LEU 66 HB2 -0.07 0.03 -0.16 -0.04 1.64 1.40 2k6pA1 LEU 66 HB3 -0.03 -0.05 -0.05 -0.04 1.64 1.47 2k6pA1 LEU 66 HG -0.19 -0.16 -0.36 -0.04 1.64 0.89 2k6pA1 LEU 66 HD13 -0.17 0.00 -0.07 -0.04 0.93 0.65 2k6pA1 LEU 66 HD23 -0.03 0.06 -0.17 -0.04 0.89 0.71 2k6pA1 LYS 67 H -0.01 0.09 0.08 -0.55 8.42 8.02 2k6pA1 LYS 67 HA -0.00 0.16 0.70 -0.75 4.32 4.42 2k6pA1 LYS 67 HB2 -0.00 0.01 0.12 -0.04 1.87 1.95 2k6pA1 LYS 67 HB3 -0.00 -0.02 0.12 -0.04 1.79 1.84 2k6pA1 LYS 67 HG2 -0.00 0.01 0.02 -0.04 1.46 1.45 2k6pA1 LYS 67 HG3 -0.00 0.01 0.00 -0.04 1.46 1.43 2k6pA1 LYS 67 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 2k6pA1 LYS 67 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 2k6pA1 LYS 67 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2k6pA1 LYS 67 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2k6pA1 ASN 68 H -0.01 0.05 0.05 -0.55 8.53 8.08 2k6pA1 ASN 68 HA -0.02 0.37 1.01 -0.75 4.76 5.36 2k6pA1 ASN 68 HB2 -0.00 -0.08 0.14 -0.04 2.88 2.90 2k6pA1 ASN 68 HB3 -0.01 0.02 -0.01 -0.04 2.79 2.76 2k6pA1 ASN 68 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.93 2k6pA1 ASN 68 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 2k6pA1 VAL 69 H -0.03 0.54 0.11 -0.55 8.24 8.31 2k6pA1 VAL 69 HA 0.02 0.01 0.57 -0.75 4.13 3.98 2k6pA1 VAL 69 HB -0.02 0.04 0.27 -0.04 2.12 2.37 2k6pA1 VAL 69 HG13 0.14 -0.03 -0.15 -0.04 0.97 0.88 2k6pA1 VAL 69 HG23 -0.04 -0.01 -0.08 -0.04 0.95 0.78 2k6pA1 PRO 70 HA -0.00 0.14 0.29 -0.51 4.44 4.35 2k6pA1 PRO 70 HB2 0.01 -0.07 0.08 -0.04 2.28 2.26 2k6pA1 PRO 70 HB3 0.01 0.09 0.10 -0.04 2.02 2.17 2k6pA1 PRO 70 HG2 0.03 -0.16 0.01 -0.04 2.03 1.87 2k6pA1 PRO 70 HG3 0.02 0.08 0.08 -0.04 2.03 2.16 2k6pA1 PRO 70 HD2 0.04 -0.02 0.25 -0.04 3.68 3.90 2k6pA1 PRO 70 HD3 0.01 0.42 0.34 -0.04 3.65 4.39 2k6pA1 ARG 71 H 0.00 0.15 0.06 -0.55 8.46 8.12 2k6pA1 ARG 71 HA -0.00 0.23 0.65 -0.75 4.34 4.47 2k6pA1 ARG 71 HB2 0.00 -0.03 0.18 -0.04 1.90 2.01 2k6pA1 ARG 71 HB3 0.01 0.03 0.20 -0.04 1.80 1.99 2k6pA1 ARG 71 HG2 -0.01 0.07 0.03 -0.04 1.67 1.72 2k6pA1 ARG 71 HG3 -0.01 -0.01 -0.04 -0.04 1.67 1.57 2k6pA1 ARG 71 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.17 2k6pA1 ARG 71 HD3 -0.00 -0.02 0.05 -0.04 3.22 3.20 2k6pA1 LYS 72 H 0.02 0.25 -0.60 -0.55 8.42 7.54 2k6pA1 LYS 72 HA 0.02 0.26 0.86 -0.75 4.32 4.71 2k6pA1 LYS 72 HB2 0.02 -0.07 -0.05 -0.04 1.87 1.73 2k6pA1 LYS 72 HB3 0.02 0.04 -0.07 -0.04 1.79 1.74 2k6pA1 LYS 72 HG2 0.01 0.14 0.01 -0.04 1.46 1.59 2k6pA1 LYS 72 HG3 0.01 -0.04 -0.16 -0.04 1.46 1.24 2k6pA1 LYS 72 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 2k6pA1 LYS 72 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 2k6pA1 LYS 72 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2k6pA1 LYS 72 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2k6pA1 ASP 73 H 0.05 0.15 0.02 -0.55 8.40 8.07 2k6pA1 ASP 73 HA -0.02 0.24 0.85 -0.75 4.63 4.95 2k6pA1 ASP 73 HB2 0.12 0.01 0.08 -0.04 2.71 2.89 2k6pA1 ASP 73 HB3 0.10 0.01 0.19 -0.04 2.70 2.96 2k6pA1 THR 74 H 0.03 0.14 -0.36 -0.55 8.28 7.54 2k6pA1 THR 74 HA 0.12 0.12 0.80 -0.75 4.39 4.68 2k6pA1 THR 74 HB 0.02 0.19 0.08 -0.04 4.32 4.56 2k6pA1 THR 74 HG23 -0.03 -0.04 0.02 -0.04 1.22 1.13 2k6pA1 HIS 75 H -0.01 0.10 -0.56 -0.55 8.41 7.39 2k6pA1 HIS 75 HA -0.02 0.32 0.86 -0.75 4.63 5.04 2k6pA1 HIS 75 HB2 -0.03 -0.03 -0.17 -0.04 3.26 2.99 2k6pA1 HIS 75 HB3 -0.05 0.02 -0.01 -0.04 3.20 3.13 2k6pA1 HIS 75 HD2 -0.01 -0.00 -0.04 -0.04 6.97 6.87 2k6pA1 HIS 75 HE1 0.01 -0.01 0.05 -0.04 7.75 7.75 2k6pA1 LEU 76 H -0.20 0.09 -0.06 -0.55 8.37 7.65 2k6pA1 LEU 76 HA -0.05 0.26 0.78 -0.75 4.35 4.59 2k6pA1 LEU 76 HB2 -0.37 -0.04 -0.02 -0.04 1.64 1.17 2k6pA1 LEU 76 HB3 -0.31 0.02 0.10 -0.04 1.64 1.41 2k6pA1 LEU 76 HG -0.08 0.14 -0.13 -0.04 1.64 1.53 2k6pA1 LEU 76 HD13 -0.10 -0.00 -0.05 -0.04 0.93 0.74 2k6pA1 LEU 76 HD23 -0.06 0.00 0.03 -0.04 0.89 0.82 2k6pA1 TYR 77 H -0.02 -0.01 -0.01 -0.55 8.29 7.70 2k6pA1 TYR 77 HA 0.11 0.18 0.98 -0.75 4.56 5.08 2k6pA1 TYR 77 HB2 0.04 0.02 0.07 -0.04 3.06 3.15 2k6pA1 TYR 77 HB3 0.22 0.10 0.12 -0.04 2.98 3.37 2k6pA1 TYR 77 HD2 0.05 0.01 0.00 -0.04 7.15 7.17 2k6pA1 TYR 77 HE2 0.03 -0.01 -0.02 -0.04 6.85 6.81 2k6pA1 ILE 78 H 0.13 0.06 0.02 -0.55 8.25 7.91 2k6pA1 ILE 78 HA 0.23 0.35 0.78 -0.75 4.18 4.79 2k6pA1 ILE 78 HB 0.31 0.03 -0.24 -0.04 1.89 1.95 2k6pA1 ILE 78 HG12 0.19 0.03 -0.30 -0.04 1.49 1.37 2k6pA1 ILE 78 HG13 0.30 -0.02 -0.22 -0.04 1.21 1.23 2k6pA1 ILE 78 HG23 -0.17 0.01 -0.06 -0.04 0.93 0.67 2k6pA1 ILE 78 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.62 2k6pA1 ALA 79 H 0.21 0.43 0.26 -0.55 8.40 8.76 2k6pA1 ALA 79 HA 0.20 0.19 0.68 -0.75 4.34 4.65 2k6pA1 ALA 79 HB3 0.12 0.03 -0.11 -0.04 1.41 1.41 2k6pA1 PRO 80 HA -0.72 -0.03 0.44 -0.51 4.44 3.62 2k6pA1 PRO 80 HB2 -0.29 0.13 -0.01 -0.04 2.28 2.07 2k6pA1 PRO 80 HB3 -0.77 -0.02 0.05 -0.04 2.02 1.24 2k6pA1 PRO 80 HG2 -0.06 0.04 0.11 -0.04 2.03 2.08 2k6pA1 PRO 80 HG3 -0.06 0.04 0.07 -0.04 2.03 2.04 2k6pA1 PRO 80 HD2 0.08 0.12 0.21 -0.04 3.68 4.04 2k6pA1 PRO 80 HD3 0.18 0.13 0.14 -0.04 3.65 4.06 2k6pA1 LYS 81 H -0.15 0.39 0.49 -0.55 8.42 8.60 2k6pA1 LYS 81 HA -0.02 0.01 0.39 -0.75 4.32 3.95 2k6pA1 LYS 81 HB2 -0.02 0.17 0.14 -0.04 1.87 2.13 2k6pA1 LYS 81 HB3 -0.03 -0.06 -0.00 -0.04 1.79 1.66 2k6pA1 LYS 81 HG2 0.00 -0.02 0.07 -0.04 1.46 1.47 2k6pA1 LYS 81 HG3 0.02 -0.01 -0.06 -0.04 1.46 1.37 2k6pA1 LYS 81 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.57 2k6pA1 LYS 81 HD3 -0.01 -0.01 -0.10 -0.04 1.68 1.53 2k6pA1 LYS 81 HE2 0.01 0.03 -0.03 -0.04 2.99 2.95 2k6pA1 LYS 81 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2k6pA1 THR 82 H -0.02 0.23 0.23 -0.55 8.28 8.17 2k6pA1 THR 82 HA -0.04 0.07 0.48 -0.75 4.39 4.16 2k6pA1 THR 82 HB -0.05 0.18 -0.09 -0.04 4.32 4.32 2k6pA1 THR 82 HG23 -0.02 0.02 -0.13 -0.04 1.22 1.05 2k6pA1 LYS 83 H -0.02 0.20 0.05 -0.55 8.42 8.10 2k6pA1 LYS 83 HA -0.01 0.16 0.88 -0.75 4.32 4.60 2k6pA1 LYS 83 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.93 2k6pA1 LYS 83 HB3 -0.01 0.06 0.03 -0.04 1.79 1.83 2k6pA1 LYS 83 HG2 -0.00 0.04 -0.06 -0.04 1.46 1.40 2k6pA1 LYS 83 HG3 -0.01 -0.07 -0.68 -0.04 1.46 0.65 2k6pA1 LYS 83 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.58 2k6pA1 LYS 83 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.60 2k6pA1 LYS 83 HE2 -0.01 -0.03 -0.17 -0.04 2.99 2.75 2k6pA1 LYS 83 HE3 -0.01 -0.00 -0.07 -0.04 2.99 2.87 2k6pA1 GLU 84 H -0.01 0.16 -0.03 -0.55 8.60 8.18 2k6pA1 GLU 84 HA -0.01 0.22 0.60 -0.75 4.29 4.35 2k6pA1 GLU 84 HB2 -0.01 0.02 0.06 -0.04 2.09 2.12 2k6pA1 GLU 84 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 2k6pA1 GLU 84 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.28 2k6pA1 GLU 84 HG3 -0.01 -0.07 -0.24 -0.04 2.34 1.98