============================================================================= 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 0.644 2.809 -3.927 -99.200 -91.000 TRP 29 1.040 -0.431 3.776 11.353 -99.200 -91.000 TRP6 29 1.020 0.444 5.183 13.032 -99.200 -91.000 HIS 50 0.900 1.635 -1.736 14.580 -99.200 -91.000 TYR 51 0.840 0.931 -6.852 7.864 -99.200 -91.000 TYR 58 0.840 6.020 -2.637 1.947 -99.200 -91.000 HIS 75 0.900 9.337 -6.407 -6.535 -99.200 -91.000 TYR 77 0.840 4.465 1.573 -11.111 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6pA14 MET 1 HA 0.05 -0.02 0.10 -0.75 4.52 3.89 2k6pA14 MET 1 HB2 0.11 -0.03 -0.04 -0.04 2.15 2.15 2k6pA14 MET 1 HB3 0.24 -0.04 -0.19 -0.04 2.03 2.00 2k6pA14 MET 1 HG2 0.27 -0.00 -0.14 -0.04 2.63 2.72 2k6pA14 MET 1 HG3 0.11 -0.18 -0.09 -0.04 2.56 2.35 2k6pA14 MET 1 HE3 0.01 0.03 -0.22 -0.04 2.10 1.87 2k6pA14 ARG 2 H 0.09 0.15 0.04 -0.55 8.46 8.19 2k6pA14 ARG 2 HA 0.00 0.27 0.91 -0.75 4.34 4.78 2k6pA14 ARG 2 HB2 0.04 -0.13 -0.07 -0.04 1.90 1.69 2k6pA14 ARG 2 HB3 0.02 -0.03 -0.24 -0.04 1.80 1.50 2k6pA14 ARG 2 HG2 0.00 0.03 -0.64 -0.04 1.67 1.02 2k6pA14 ARG 2 HG3 0.01 0.17 -0.76 -0.04 1.67 1.05 2k6pA14 ARG 2 HD2 0.01 0.11 -0.17 -0.04 3.22 3.13 2k6pA14 ARG 2 HD3 0.02 -0.10 -0.11 -0.04 3.22 2.99 2k6pA14 ILE 3 H 0.00 0.52 0.15 -0.55 8.25 8.37 2k6pA14 ILE 3 HA 0.07 0.05 0.35 -0.75 4.18 3.90 2k6pA14 ILE 3 HB -0.00 0.10 0.12 -0.04 1.89 2.07 2k6pA14 ILE 3 HG12 0.09 -0.02 0.11 -0.04 1.49 1.63 2k6pA14 ILE 3 HG13 0.08 0.02 0.01 -0.04 1.21 1.29 2k6pA14 ILE 3 HG23 0.03 0.01 -0.01 -0.04 0.93 0.92 2k6pA14 ILE 3 HD13 0.10 -0.01 -0.17 -0.04 0.88 0.76 2k6pA14 ASP 4 H 0.05 0.03 -0.60 -0.55 8.40 7.34 2k6pA14 ASP 4 HA 0.06 0.09 0.51 -0.75 4.63 4.53 2k6pA14 ASP 4 HB2 0.03 0.06 -0.01 -0.04 2.71 2.75 2k6pA14 ASP 4 HB3 0.03 -0.07 0.05 -0.04 2.70 2.67 2k6pA14 LYS 5 H 0.06 0.07 -0.05 -0.55 8.42 7.95 2k6pA14 LYS 5 HA 0.03 0.18 0.62 -0.75 4.32 4.40 2k6pA14 LYS 5 HB2 0.04 -0.09 0.08 -0.04 1.87 1.86 2k6pA14 LYS 5 HB3 0.03 0.08 0.02 -0.04 1.79 1.88 2k6pA14 LYS 5 HG2 0.01 0.05 0.04 -0.04 1.46 1.51 2k6pA14 LYS 5 HG3 0.01 0.07 0.06 -0.04 1.46 1.57 2k6pA14 LYS 5 HD2 0.02 -0.13 -0.11 -0.04 1.69 1.43 2k6pA14 LYS 5 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 2k6pA14 LYS 5 HE2 0.01 0.06 -0.04 -0.04 2.99 2.98 2k6pA14 LYS 5 HE3 0.01 -0.07 -0.06 -0.04 2.99 2.84 2k6pA14 PHE 6 H 0.18 0.35 -0.31 -0.55 8.34 8.02 2k6pA14 PHE 6 HA -0.02 0.17 0.52 -0.75 4.62 4.54 2k6pA14 PHE 6 HB2 -0.01 0.00 -0.22 -0.04 3.15 2.89 2k6pA14 PHE 6 HB3 0.00 -0.14 0.01 -0.04 3.06 2.89 2k6pA14 PHE 6 HD2 -0.02 -0.03 -0.17 -0.04 7.28 7.02 2k6pA14 PHE 6 HE2 -0.01 0.03 -0.08 -0.04 7.38 7.27 2k6pA14 PHE 6 HZ 0.04 0.13 0.00 -0.04 7.32 7.46 2k6pA14 LEU 7 H 0.29 0.27 0.01 -0.55 8.37 8.40 2k6pA14 LEU 7 HA -0.06 0.13 0.47 -0.75 4.35 4.14 2k6pA14 LEU 7 HB2 -0.01 0.02 0.05 -0.04 1.64 1.66 2k6pA14 LEU 7 HB3 0.21 -0.01 0.04 -0.04 1.64 1.84 2k6pA14 LEU 7 HG 0.14 0.21 0.14 -0.04 1.64 2.08 2k6pA14 LEU 7 HD13 0.08 0.00 -0.26 -0.04 0.93 0.70 2k6pA14 LEU 7 HD23 0.13 -0.03 -0.02 -0.04 0.89 0.93 2k6pA14 GLN 8 H 0.04 0.08 -0.55 -0.55 8.47 7.49 2k6pA14 GLN 8 HA 0.01 0.17 0.72 -0.75 4.36 4.50 2k6pA14 GLN 8 HB2 0.03 0.12 0.14 -0.04 2.15 2.39 2k6pA14 GLN 8 HB3 0.02 0.00 0.05 -0.04 2.02 2.05 2k6pA14 GLN 8 HG2 0.05 -0.03 -0.03 -0.04 2.40 2.35 2k6pA14 GLN 8 HG3 0.06 0.02 0.13 -0.04 2.39 2.56 2k6pA14 GLN 8 HE21 0.03 0.23 0.04 -0.04 6.97 7.23 2k6pA14 GLN 8 HE22 0.03 -0.21 0.03 -0.04 7.69 7.50 2k6pA14 SER 9 H -0.05 0.07 -0.53 -0.55 8.46 7.41 2k6pA14 SER 9 HA -0.03 0.16 0.79 -0.75 4.49 4.66 2k6pA14 SER 9 HB2 -0.09 0.11 0.18 -0.04 3.95 4.10 2k6pA14 SER 9 HB3 -0.06 0.01 -0.04 -0.04 3.93 3.79 2k6pA14 VAL 10 H -0.16 0.36 0.03 -0.55 8.24 7.92 2k6pA14 VAL 10 HA -0.09 -0.02 0.41 -0.75 4.13 3.66 2k6pA14 VAL 10 HB -0.10 0.05 -0.02 -0.04 2.12 2.01 2k6pA14 VAL 10 HG13 -0.42 0.05 0.07 -0.04 0.97 0.63 2k6pA14 VAL 10 HG23 -0.18 -0.06 -0.04 -0.04 0.95 0.63 2k6pA14 GLY 11 H -0.07 -0.00 -0.40 -0.55 8.43 7.42 2k6pA14 GLY 11 HA2 -0.02 0.04 0.06 -0.51 4.01 3.58 2k6pA14 GLY 11 HA3 -0.02 0.21 0.80 -0.51 4.01 4.49 2k6pA14 LEU 12 H -0.03 0.10 0.10 -0.55 8.37 8.00 2k6pA14 LEU 12 HA -0.03 0.22 0.91 -0.75 4.35 4.69 2k6pA14 LEU 12 HB2 -0.09 0.13 0.12 -0.04 1.64 1.75 2k6pA14 LEU 12 HB3 -0.05 -0.05 -0.06 -0.04 1.64 1.44 2k6pA14 LEU 12 HG -0.19 0.08 -0.11 -0.04 1.64 1.38 2k6pA14 LEU 12 HD13 -0.72 -0.03 -0.08 -0.04 0.93 0.06 2k6pA14 LEU 12 HD23 -0.09 -0.01 0.02 -0.04 0.89 0.78 2k6pA14 VAL 13 H 0.01 0.18 0.22 -0.55 8.24 8.09 2k6pA14 VAL 13 HA 0.05 0.11 0.74 -0.75 4.13 4.28 2k6pA14 VAL 13 HB 0.12 0.03 -0.16 -0.04 2.12 2.08 2k6pA14 VAL 13 HG13 0.07 0.01 -0.07 -0.04 0.97 0.93 2k6pA14 VAL 13 HG23 0.08 0.05 -0.01 -0.04 0.95 1.03 2k6pA14 LYS 14 H 0.04 0.08 0.11 -0.55 8.42 8.09 2k6pA14 LYS 14 HA 0.01 0.09 0.40 -0.75 4.32 4.07 2k6pA14 LYS 14 HB2 0.02 -0.04 0.08 -0.04 1.87 1.89 2k6pA14 LYS 14 HB3 0.01 0.11 0.09 -0.04 1.79 1.96 2k6pA14 LYS 14 HG2 0.01 -0.00 0.02 -0.04 1.46 1.45 2k6pA14 LYS 14 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 2k6pA14 LYS 14 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 2k6pA14 LYS 14 HD3 0.01 0.03 0.06 -0.04 1.68 1.74 2k6pA14 LYS 14 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 2k6pA14 LYS 14 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2k6pA14 ARG 15 H 0.01 0.18 0.20 -0.55 8.46 8.30 2k6pA14 ARG 15 HA 0.02 0.12 0.68 -0.75 4.34 4.40 2k6pA14 ARG 15 HB2 0.01 -0.23 0.14 -0.04 1.90 1.78 2k6pA14 ARG 15 HB3 0.02 0.13 -0.08 -0.04 1.80 1.83 2k6pA14 ARG 15 HG2 0.00 0.15 -0.05 -0.04 1.67 1.73 2k6pA14 ARG 15 HG3 0.01 -0.03 0.03 -0.04 1.67 1.63 2k6pA14 ARG 15 HD2 0.00 0.01 -0.25 -0.04 3.22 2.94 2k6pA14 ARG 15 HD3 0.01 -0.15 -0.05 -0.04 3.22 2.98 2k6pA14 ARG 16 H 0.01 0.06 0.05 -0.55 8.46 8.03 2k6pA14 ARG 16 HA 0.01 -0.09 0.37 -0.75 4.34 3.87 2k6pA14 ARG 16 HB2 0.00 -0.04 -0.17 -0.04 1.90 1.66 2k6pA14 ARG 16 HB3 0.01 0.25 0.39 -0.04 1.80 2.40 2k6pA14 ARG 16 HG2 0.00 -0.09 0.01 -0.04 1.67 1.55 2k6pA14 ARG 16 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 2k6pA14 ARG 16 HD2 0.00 0.04 -0.00 -0.04 3.22 3.22 2k6pA14 ARG 16 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.13 2k6pA14 VAL 17 H 0.01 0.02 -0.03 -0.55 8.24 7.69 2k6pA14 VAL 17 HA 0.01 0.10 0.41 -0.75 4.13 3.89 2k6pA14 VAL 17 HB 0.01 0.18 -0.26 -0.04 2.12 2.00 2k6pA14 VAL 17 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.75 2k6pA14 VAL 17 HG23 0.01 -0.00 0.07 -0.04 0.95 0.98 2k6pA14 LEU 18 H 0.00 -0.00 0.07 -0.55 8.37 7.89 2k6pA14 LEU 18 HA 0.00 -0.09 0.43 -0.75 4.35 3.94 2k6pA14 LEU 18 HB2 0.00 -0.05 -0.31 -0.04 1.64 1.25 2k6pA14 LEU 18 HB3 0.00 0.15 0.29 -0.04 1.64 2.05 2k6pA14 LEU 18 HG 0.00 -0.04 0.03 -0.04 1.64 1.60 2k6pA14 LEU 18 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 2k6pA14 LEU 18 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76 2k6pA14 ALA 19 H 0.00 -0.02 0.10 -0.55 8.40 7.94 2k6pA14 ALA 19 HA 0.01 -0.06 0.38 -0.75 4.34 3.92 2k6pA14 ALA 19 HB3 0.00 0.08 -0.02 -0.04 1.41 1.43 2k6pA14 THR 20 H 0.01 0.03 0.14 -0.55 8.28 7.91 2k6pA14 THR 20 HA 0.02 0.13 0.46 -0.75 4.39 4.24 2k6pA14 THR 20 HB 0.02 -0.22 0.18 -0.04 4.32 4.27 2k6pA14 THR 20 HG23 0.02 0.02 0.09 -0.04 1.22 1.31 2k6pA14 ASP 21 H 0.02 -0.06 0.21 -0.55 8.40 8.02 2k6pA14 ASP 21 HA 0.01 0.31 0.89 -0.75 4.63 5.09 2k6pA14 ASP 21 HB2 0.01 0.01 0.03 -0.04 2.71 2.72 2k6pA14 ASP 21 HB3 -0.00 0.01 -0.04 -0.04 2.70 2.62 2k6pA14 MET 22 H 0.03 0.10 0.21 -0.55 8.47 8.26 2k6pA14 MET 22 HA 0.03 0.18 0.42 -0.75 4.52 4.40 2k6pA14 MET 22 HB2 0.06 -0.03 0.18 -0.04 2.15 2.32 2k6pA14 MET 22 HB3 0.09 -0.05 -0.00 -0.04 2.03 2.03 2k6pA14 MET 22 HG2 0.11 0.09 0.01 -0.04 2.63 2.80 2k6pA14 MET 22 HG3 0.09 0.04 0.04 -0.04 2.56 2.68 2k6pA14 MET 22 HE3 -0.06 0.03 -0.04 -0.04 2.10 1.99 2k6pA14 CYS 23 H 0.04 0.05 -0.21 -0.55 8.50 7.83 2k6pA14 CYS 23 HA 0.03 0.12 0.37 -0.75 4.58 4.35 2k6pA14 CYS 23 HB2 0.02 -0.06 -0.16 -0.04 2.97 2.72 2k6pA14 CYS 23 HB3 0.01 -0.01 -0.09 -0.04 2.97 2.84 2k6pA14 ASN 24 H 0.02 0.16 -0.75 -0.55 8.53 7.42 2k6pA14 ASN 24 HA 0.01 0.16 0.72 -0.75 4.76 4.90 2k6pA14 ASN 24 HB2 0.01 -0.03 0.11 -0.04 2.88 2.92 2k6pA14 ASN 24 HB3 0.01 0.04 -0.03 -0.04 2.79 2.77 2k6pA14 ASN 24 HD21 0.00 0.02 -0.01 -0.04 7.03 7.00 2k6pA14 ASN 24 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 2k6pA14 VAL 25 H 0.02 0.63 0.20 -0.55 8.24 8.53 2k6pA14 VAL 25 HA 0.01 0.08 0.42 -0.75 4.13 3.88 2k6pA14 VAL 25 HB -0.02 0.04 0.01 -0.04 2.12 2.12 2k6pA14 VAL 25 HG13 -0.02 -0.03 -0.01 -0.04 0.97 0.87 2k6pA14 VAL 25 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.87 2k6pA14 GLY 26 H 0.06 0.32 -0.24 -0.55 8.43 8.02 2k6pA14 GLY 26 HA2 0.15 0.01 0.20 -0.51 4.01 3.86 2k6pA14 GLY 26 HA3 0.10 0.21 0.75 -0.51 4.01 4.55 2k6pA14 ALA 27 H 0.16 0.28 0.18 -0.55 8.40 8.48 2k6pA14 ALA 27 HA 0.24 0.10 0.98 -0.75 4.34 4.90 2k6pA14 ALA 27 HB3 0.13 0.06 0.06 -0.04 1.41 1.63 2k6pA14 VAL 28 H 0.19 -0.00 -0.06 -0.55 8.24 7.82 2k6pA14 VAL 28 HA 0.20 0.08 0.39 -0.75 4.13 4.04 2k6pA14 VAL 28 HB 0.05 0.01 -0.07 -0.04 2.12 2.07 2k6pA14 VAL 28 HG13 0.08 -0.02 -0.15 -0.04 0.97 0.83 2k6pA14 VAL 28 HG23 0.02 -0.05 0.00 -0.04 0.95 0.88 2k6pA14 TRP 29 H 0.31 0.30 0.22 -0.55 7.97 8.25 2k6pA14 TRP 29 HA 0.02 0.31 0.69 -0.75 4.62 4.89 2k6pA14 TRP 29 HB2 0.07 0.01 -0.06 -0.04 3.23 3.21 2k6pA14 TRP 29 HB3 0.04 -0.12 -0.17 -0.04 3.23 2.94 2k6pA14 TRP 29 HD1 0.05 -0.15 -1.36 -0.04 7.22 5.72 2k6pA14 TRP 29 HE1 -0.03 0.06 -0.26 -0.04 10.20 9.92 2k6pA14 TRP 29 HE3 0.02 -0.18 -0.64 -0.04 7.59 6.76 2k6pA14 TRP 29 HZ2 -0.05 0.04 -0.06 -0.04 7.44 7.33 2k6pA14 TRP 29 HZ3 0.01 0.19 -0.12 -0.04 7.13 7.17 2k6pA14 TRP 29 HH2 -0.01 0.02 -0.04 -0.04 7.19 7.13 2k6pA14 LEU 30 H -0.01 0.58 0.18 -0.55 8.37 8.57 2k6pA14 LEU 30 HA 0.07 0.21 1.01 -0.75 4.35 4.88 2k6pA14 LEU 30 HB2 -0.01 -0.08 0.11 -0.04 1.64 1.62 2k6pA14 LEU 30 HB3 -0.02 0.07 0.08 -0.04 1.64 1.73 2k6pA14 LEU 30 HG -0.02 0.03 0.10 -0.04 1.64 1.70 2k6pA14 LEU 30 HD13 -0.03 -0.03 0.02 -0.04 0.93 0.85 2k6pA14 LEU 30 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.79 2k6pA14 ASN 31 H 0.06 0.38 0.29 -0.55 8.53 8.72 2k6pA14 ASN 31 HA 0.05 0.01 0.37 -0.75 4.76 4.44 2k6pA14 ASN 31 HB2 0.01 -0.06 -0.26 -0.04 2.88 2.52 2k6pA14 ASN 31 HB3 0.02 0.12 0.20 -0.04 2.79 3.09 2k6pA14 ASN 31 HD21 0.00 -0.06 0.05 -0.04 7.03 6.99 2k6pA14 ASN 31 HD22 0.01 0.05 0.05 -0.04 7.74 7.81 2k6pA14 GLY 32 H 0.18 0.05 -0.44 -0.55 8.43 7.67 2k6pA14 GLY 32 HA2 0.37 -0.02 0.14 -0.51 4.01 3.99 2k6pA14 GLY 32 HA3 0.19 0.13 0.44 -0.51 4.01 4.26 2k6pA14 SER 33 H 0.15 0.08 -0.51 -0.55 8.46 7.63 2k6pA14 SER 33 HA -0.35 0.13 0.77 -0.75 4.49 4.29 2k6pA14 SER 33 HB2 -0.18 0.03 -0.09 -0.04 3.95 3.67 2k6pA14 SER 33 HB3 -0.10 0.03 -0.02 -0.04 3.93 3.80 2k6pA14 CYS 34 H -1.19 0.14 0.11 -0.55 8.50 7.01 2k6pA14 CYS 34 HA -1.35 0.21 0.56 -0.75 4.58 3.24 2k6pA14 CYS 34 HB2 -1.10 -0.02 0.13 -0.04 2.97 1.94 2k6pA14 CYS 34 HB3 -0.48 -0.02 0.09 -0.04 2.97 2.51 2k6pA14 ALA 35 H -0.28 0.48 0.23 -0.55 8.40 8.28 2k6pA14 ALA 35 HA -0.14 0.23 0.90 -0.75 4.34 4.58 2k6pA14 ALA 35 HB3 -0.07 -0.03 0.07 -0.04 1.41 1.35 2k6pA14 LYS 36 H -0.05 0.07 0.16 -0.55 8.42 8.05 2k6pA14 LYS 36 HA -0.03 0.34 0.92 -0.75 4.32 4.79 2k6pA14 LYS 36 HB2 -0.04 0.12 0.02 -0.04 1.87 1.93 2k6pA14 LYS 36 HB3 -0.02 -0.17 0.05 -0.04 1.79 1.61 2k6pA14 LYS 36 HG2 -0.02 -0.07 0.07 -0.04 1.46 1.40 2k6pA14 LYS 36 HG3 -0.02 0.12 0.12 -0.04 1.46 1.63 2k6pA14 LYS 36 HD2 -0.04 0.04 -0.04 -0.04 1.69 1.61 2k6pA14 LYS 36 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.62 2k6pA14 LYS 36 HE2 -0.03 0.05 -0.00 -0.04 2.99 2.96 2k6pA14 LYS 36 HE3 -0.03 0.05 -0.02 -0.04 2.99 2.95 2k6pA14 ALA 37 H -0.01 0.28 0.11 -0.55 8.40 8.24 2k6pA14 ALA 37 HA 0.02 0.13 0.74 -0.75 4.34 4.48 2k6pA14 ALA 37 HB3 0.01 0.02 0.16 -0.04 1.41 1.56 2k6pA14 SER 38 H -0.01 0.02 -0.53 -0.55 8.46 7.40 2k6pA14 SER 38 HA 0.01 0.11 0.47 -0.75 4.49 4.32 2k6pA14 SER 38 HB2 -0.01 0.06 0.12 -0.04 3.95 4.08 2k6pA14 SER 38 HB3 0.00 0.09 0.11 -0.04 3.93 4.09 2k6pA14 LYS 39 H -0.01 0.06 -0.05 -0.55 8.42 7.87 2k6pA14 LYS 39 HA -0.02 0.21 0.78 -0.75 4.32 4.53 2k6pA14 LYS 39 HB2 -0.03 -0.25 0.17 -0.04 1.87 1.71 2k6pA14 LYS 39 HB3 -0.03 0.01 0.15 -0.04 1.79 1.88 2k6pA14 LYS 39 HG2 -0.03 0.09 0.09 -0.04 1.46 1.57 2k6pA14 LYS 39 HG3 -0.04 -0.04 0.07 -0.04 1.46 1.41 2k6pA14 LYS 39 HD2 -0.04 -0.11 -0.00 -0.04 1.69 1.50 2k6pA14 LYS 39 HD3 -0.04 0.18 -0.03 -0.04 1.68 1.75 2k6pA14 LYS 39 HE2 -0.07 -0.04 0.04 -0.04 2.99 2.88 2k6pA14 LYS 39 HE3 -0.05 0.05 -0.01 -0.04 2.99 2.94 2k6pA14 GLU 40 H -0.01 0.19 0.19 -0.55 8.60 8.42 2k6pA14 GLU 40 HA -0.01 0.07 0.45 -0.75 4.29 4.05 2k6pA14 GLU 40 HB2 -0.01 -0.05 0.15 -0.04 2.09 2.13 2k6pA14 GLU 40 HB3 -0.02 -0.02 0.08 -0.04 1.99 2.00 2k6pA14 GLU 40 HG2 -0.01 0.32 0.16 -0.04 2.34 2.77 2k6pA14 GLU 40 HG3 -0.00 -0.08 0.02 -0.04 2.34 2.23 2k6pA14 VAL 41 H -0.04 0.85 0.46 -0.55 8.24 8.96 2k6pA14 VAL 41 HA -0.08 0.15 0.84 -0.75 4.13 4.30 2k6pA14 VAL 41 HB -0.25 -0.03 0.10 -0.04 2.12 1.90 2k6pA14 VAL 41 HG13 -0.13 -0.05 -0.07 -0.04 0.97 0.68 2k6pA14 VAL 41 HG23 -0.24 0.04 -0.33 -0.04 0.95 0.38 2k6pA14 LYS 42 H -0.12 0.14 0.14 -0.55 8.42 8.02 2k6pA14 LYS 42 HA -0.03 0.19 0.73 -0.75 4.32 4.45 2k6pA14 LYS 42 HB2 -0.03 -0.02 -0.20 -0.04 1.87 1.57 2k6pA14 LYS 42 HB3 -0.03 0.14 -0.07 -0.04 1.79 1.80 2k6pA14 LYS 42 HG2 -0.01 0.04 0.03 -0.04 1.46 1.47 2k6pA14 LYS 42 HG3 -0.01 -0.08 0.16 -0.04 1.46 1.49 2k6pA14 LYS 42 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 2k6pA14 LYS 42 HD3 -0.02 0.08 -0.15 -0.04 1.68 1.54 2k6pA14 LYS 42 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2k6pA14 LYS 42 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.86 2k6pA14 ALA 43 H -0.00 0.14 0.09 -0.55 8.40 8.08 2k6pA14 ALA 43 HA 0.03 0.03 0.32 -0.75 4.34 3.97 2k6pA14 ALA 43 HB3 0.04 -0.00 0.00 -0.04 1.41 1.41 2k6pA14 GLY 44 H 0.05 0.22 -0.06 -0.55 8.43 8.09 2k6pA14 GLY 44 HA2 0.03 0.17 0.40 -0.51 4.01 4.10 2k6pA14 GLY 44 HA3 0.02 -0.02 0.39 -0.51 4.01 3.89 2k6pA14 ASP 45 H -0.01 0.06 -0.17 -0.55 8.40 7.73 2k6pA14 ASP 45 HA -0.00 0.22 0.85 -0.75 4.63 4.95 2k6pA14 ASP 45 HB2 -0.05 0.15 -0.18 -0.04 2.71 2.59 2k6pA14 ASP 45 HB3 -0.09 -0.07 -0.04 -0.04 2.70 2.47 2k6pA14 THR 46 H 0.01 0.12 0.23 -0.55 8.28 8.09 2k6pA14 THR 46 HA 0.05 0.32 1.09 -0.75 4.39 5.09 2k6pA14 THR 46 HB 0.05 -0.17 0.19 -0.04 4.32 4.34 2k6pA14 THR 46 HG23 0.05 0.02 -0.05 -0.04 1.22 1.20 2k6pA14 ILE 47 H 0.11 0.78 0.09 -0.55 8.25 8.68 2k6pA14 ILE 47 HA 0.09 0.18 1.05 -0.75 4.18 4.75 2k6pA14 ILE 47 HB 0.22 -0.06 0.08 -0.04 1.89 2.09 2k6pA14 ILE 47 HG12 -0.01 -0.04 -0.37 -0.04 1.49 1.03 2k6pA14 ILE 47 HG13 -0.01 0.01 -0.13 -0.04 1.21 1.03 2k6pA14 ILE 47 HG23 0.15 0.00 -0.06 -0.04 0.93 0.98 2k6pA14 ILE 47 HD13 -0.18 0.02 -0.14 -0.04 0.88 0.54 2k6pA14 SER 48 H 0.18 0.56 0.30 -0.55 8.46 8.95 2k6pA14 SER 48 HA 0.10 -0.02 0.77 -0.75 4.49 4.59 2k6pA14 SER 48 HB2 0.10 0.00 0.07 -0.04 3.95 4.08 2k6pA14 SER 48 HB3 0.30 0.18 0.21 -0.04 3.93 4.58 2k6pA14 LEU 49 H 0.07 0.07 0.19 -0.55 8.37 8.15 2k6pA14 LEU 49 HA 0.25 0.25 0.75 -0.75 4.35 4.84 2k6pA14 LEU 49 HB2 0.21 -0.15 0.06 -0.04 1.64 1.72 2k6pA14 LEU 49 HB3 0.39 0.06 -0.05 -0.04 1.64 2.00 2k6pA14 LEU 49 HG 0.24 0.27 -0.20 -0.04 1.64 1.92 2k6pA14 LEU 49 HD13 0.25 -0.01 -0.13 -0.04 0.93 1.00 2k6pA14 LEU 49 HD23 0.33 -0.01 -0.06 -0.04 0.89 1.11 2k6pA14 HIS 50 H 0.22 0.16 0.23 -0.55 8.41 8.47 2k6pA14 HIS 50 HA 0.00 0.10 0.76 -0.75 4.63 4.73 2k6pA14 HIS 50 HB2 -0.20 -0.06 0.19 -0.04 3.26 3.14 2k6pA14 HIS 50 HB3 -0.01 0.15 0.18 -0.04 3.20 3.47 2k6pA14 HIS 50 HD2 -0.03 -0.02 -0.16 -0.04 6.97 6.72 2k6pA14 HIS 50 HE1 -0.15 -0.04 -0.03 -0.04 7.75 7.49 2k6pA14 TYR 51 H -0.06 0.81 0.45 -0.55 8.29 8.94 2k6pA14 TYR 51 HA 0.01 0.18 0.87 -0.75 4.56 4.87 2k6pA14 TYR 51 HB2 -0.06 0.11 -0.03 -0.04 3.06 3.05 2k6pA14 TYR 51 HB3 -0.02 -0.23 0.13 -0.04 2.98 2.81 2k6pA14 TYR 51 HD2 0.02 -0.07 -0.49 -0.04 7.15 6.57 2k6pA14 TYR 51 HE2 0.06 -0.04 -0.09 -0.04 6.85 6.74 2k6pA14 LEU 52 H 0.12 0.10 0.14 -0.55 8.37 8.19 2k6pA14 LEU 52 HA 0.02 0.17 0.49 -0.75 4.35 4.27 2k6pA14 LEU 52 HB2 0.04 -0.05 0.12 -0.04 1.64 1.71 2k6pA14 LEU 52 HB3 0.02 0.06 0.06 -0.04 1.64 1.74 2k6pA14 LEU 52 HG 0.03 -0.06 0.13 -0.04 1.64 1.71 2k6pA14 LEU 52 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 2k6pA14 LEU 52 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 2k6pA14 LYS 53 H 0.06 0.03 0.02 -0.55 8.42 7.98 2k6pA14 LYS 53 HA -0.01 0.09 0.39 -0.75 4.32 4.04 2k6pA14 LYS 53 HB2 -0.02 0.05 0.03 -0.04 1.87 1.89 2k6pA14 LYS 53 HB3 0.01 -0.02 0.08 -0.04 1.79 1.83 2k6pA14 LYS 53 HG2 -0.00 -0.10 -0.15 -0.04 1.46 1.17 2k6pA14 LYS 53 HG3 -0.04 0.06 -0.14 -0.04 1.46 1.30 2k6pA14 LYS 53 HD2 0.10 -0.12 0.06 -0.04 1.69 1.68 2k6pA14 LYS 53 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.61 2k6pA14 LYS 53 HE2 0.00 0.03 -0.01 -0.04 2.99 2.98 2k6pA14 LYS 53 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 2k6pA14 GLY 54 H -0.02 -0.04 -0.66 -0.55 8.43 7.16 2k6pA14 GLY 54 HA2 -0.16 0.12 0.19 -0.51 4.01 3.65 2k6pA14 GLY 54 HA3 -0.10 0.10 0.63 -0.51 4.01 4.13 2k6pA14 ILE 55 H -0.13 0.27 0.15 -0.55 8.25 7.99 2k6pA14 ILE 55 HA -0.11 0.33 1.09 -0.75 4.18 4.74 2k6pA14 ILE 55 HB -0.13 0.05 0.00 -0.04 1.89 1.78 2k6pA14 ILE 55 HG12 -0.19 -0.01 -0.09 -0.04 1.49 1.16 2k6pA14 ILE 55 HG13 -0.38 0.10 -0.27 -0.04 1.21 0.62 2k6pA14 ILE 55 HG23 -0.10 0.03 -0.06 -0.04 0.93 0.76 2k6pA14 ILE 55 HD13 -0.20 0.03 -0.08 -0.04 0.88 0.59 2k6pA14 GLU 56 H -0.09 0.22 0.26 -0.55 8.60 8.44 2k6pA14 GLU 56 HA -0.23 0.21 0.78 -0.75 4.29 4.29 2k6pA14 GLU 56 HB2 -0.06 -0.10 0.15 -0.04 2.09 2.04 2k6pA14 GLU 56 HB3 -0.69 0.05 -0.08 -0.04 1.99 1.23 2k6pA14 GLU 56 HG2 -0.23 -0.05 -0.16 -0.04 2.34 1.86 2k6pA14 GLU 56 HG3 -0.14 -0.01 -0.05 -0.04 2.34 2.10 2k6pA14 GLU 57 H -0.09 -0.14 0.20 -0.55 8.60 8.03 2k6pA14 GLU 57 HA -0.01 -0.08 0.45 -0.75 4.29 3.91 2k6pA14 GLU 57 HB2 -0.09 -0.14 -0.23 -0.04 2.09 1.59 2k6pA14 GLU 57 HB3 -0.13 0.58 0.30 -0.04 1.99 2.70 2k6pA14 GLU 57 HG2 -0.03 0.03 -0.16 -0.04 2.34 2.14 2k6pA14 GLU 57 HG3 0.00 -0.13 -0.07 -0.04 2.34 2.11 2k6pA14 TYR 58 H 0.18 0.76 0.30 -0.55 8.29 8.97 2k6pA14 TYR 58 HA 0.01 0.20 1.14 -0.75 4.56 5.16 2k6pA14 TYR 58 HB2 0.07 -0.04 0.06 -0.04 3.06 3.11 2k6pA14 TYR 58 HB3 0.06 -0.10 -0.02 -0.04 2.98 2.88 2k6pA14 TYR 58 HD2 0.02 0.01 -0.33 -0.04 7.15 6.81 2k6pA14 TYR 58 HE2 -0.03 -0.00 -0.09 -0.04 6.85 6.68 2k6pA14 THR 59 H 0.21 0.31 0.30 -0.55 8.28 8.56 2k6pA14 THR 59 HA 0.08 0.20 1.04 -0.75 4.39 4.95 2k6pA14 THR 59 HB 0.06 -0.02 0.05 -0.04 4.32 4.37 2k6pA14 THR 59 HG23 0.04 0.02 -0.26 -0.04 1.22 0.97 2k6pA14 ILE 60 H 0.04 0.66 0.25 -0.55 8.25 8.66 2k6pA14 ILE 60 HA 0.24 0.27 0.77 -0.75 4.18 4.71 2k6pA14 ILE 60 HB -0.03 -0.22 0.23 -0.04 1.89 1.83 2k6pA14 ILE 60 HG12 -0.25 0.00 -0.03 -0.04 1.49 1.16 2k6pA14 ILE 60 HG13 -0.13 -0.01 -0.07 -0.04 1.21 0.96 2k6pA14 ILE 60 HG23 0.16 -0.00 -0.03 -0.04 0.93 1.01 2k6pA14 ILE 60 HD13 -0.86 0.01 -0.09 -0.04 0.88 -0.11 2k6pA14 LEU 61 H 0.20 0.79 0.21 -0.55 8.37 9.03 2k6pA14 LEU 61 HA 0.08 0.11 0.66 -0.75 4.35 4.44 2k6pA14 LEU 61 HB2 0.12 0.14 -0.05 -0.04 1.64 1.81 2k6pA14 LEU 61 HB3 0.06 -0.01 0.05 -0.04 1.64 1.71 2k6pA14 LEU 61 HG 0.09 0.02 -0.34 -0.04 1.64 1.37 2k6pA14 LEU 61 HD13 0.00 0.04 -0.32 -0.04 0.93 0.61 2k6pA14 LEU 61 HD23 0.04 0.00 -0.14 -0.04 0.89 0.75 2k6pA14 GLN 62 H 0.24 0.28 0.15 -0.55 8.47 8.59 2k6pA14 GLN 62 HA 0.11 0.00 0.40 -0.75 4.36 4.12 2k6pA14 GLN 62 HB2 0.20 0.22 -0.32 -0.04 2.15 2.20 2k6pA14 GLN 62 HB3 0.36 -0.02 -0.10 -0.04 2.02 2.22 2k6pA14 GLN 62 HG2 0.09 -0.20 0.11 -0.04 2.40 2.36 2k6pA14 GLN 62 HG3 0.10 0.08 0.09 -0.04 2.39 2.63 2k6pA14 GLN 62 HE21 0.04 -0.01 -0.25 -0.04 6.97 6.71 2k6pA14 GLN 62 HE22 0.06 0.01 -0.13 -0.04 7.69 7.59 2k6pA14 ILE 63 H 0.06 0.19 0.04 -0.55 8.25 8.00 2k6pA14 ILE 63 HA 0.09 0.21 0.93 -0.75 4.18 4.66 2k6pA14 ILE 63 HB 0.03 0.03 0.18 -0.04 1.89 2.09 2k6pA14 ILE 63 HG12 0.05 -0.14 -0.33 -0.04 1.49 1.03 2k6pA14 ILE 63 HG13 0.01 0.00 -0.25 -0.04 1.21 0.93 2k6pA14 ILE 63 HG23 0.06 -0.03 -0.08 -0.04 0.93 0.84 2k6pA14 ILE 63 HD13 0.08 0.12 -0.42 -0.04 0.88 0.62 2k6pA14 PRO 64 HA -0.08 0.12 0.38 -0.51 4.44 4.36 2k6pA14 PRO 64 HB2 -0.21 0.02 -0.02 -0.04 2.28 2.03 2k6pA14 PRO 64 HB3 -0.29 0.06 0.04 -0.04 2.02 1.79 2k6pA14 PRO 64 HG2 -0.45 -0.09 0.01 -0.04 2.03 1.46 2k6pA14 PRO 64 HG3 -1.61 0.10 0.01 -0.04 2.03 0.48 2k6pA14 PRO 64 HD2 -0.27 0.12 0.21 -0.04 3.68 3.70 2k6pA14 PRO 64 HD3 -0.56 0.18 -0.24 -0.04 3.65 2.99 2k6pA14 ALA 65 H -0.06 0.03 -0.50 -0.55 8.40 7.32 2k6pA14 ALA 65 HA -0.01 0.04 0.18 -0.75 4.34 3.80 2k6pA14 ALA 65 HB3 -0.01 0.07 0.02 -0.04 1.41 1.45 2k6pA14 LEU 66 H -0.12 0.00 -0.29 -0.55 8.37 7.41 2k6pA14 LEU 66 HA -0.05 0.16 0.68 -0.75 4.35 4.38 2k6pA14 LEU 66 HB2 -0.15 -0.03 -0.09 -0.04 1.64 1.34 2k6pA14 LEU 66 HB3 -0.10 -0.03 -0.24 -0.04 1.64 1.24 2k6pA14 LEU 66 HG -0.03 -0.04 -0.01 -0.04 1.64 1.51 2k6pA14 LEU 66 HD13 -0.04 0.02 -0.09 -0.04 0.93 0.79 2k6pA14 LEU 66 HD23 -0.02 0.03 -0.12 -0.04 0.89 0.74 2k6pA14 LYS 67 H -0.03 0.20 0.13 -0.55 8.42 8.17 2k6pA14 LYS 67 HA -0.03 0.08 0.42 -0.75 4.32 4.04 2k6pA14 LYS 67 HB2 -0.02 0.00 0.10 -0.04 1.87 1.91 2k6pA14 LYS 67 HB3 -0.01 0.00 0.05 -0.04 1.79 1.78 2k6pA14 LYS 67 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.41 2k6pA14 LYS 67 HG3 -0.01 0.02 -0.04 -0.04 1.46 1.38 2k6pA14 LYS 67 HD2 -0.01 0.05 0.03 -0.04 1.69 1.71 2k6pA14 LYS 67 HD3 -0.01 -0.00 0.07 -0.04 1.68 1.69 2k6pA14 LYS 67 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 2k6pA14 LYS 67 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2k6pA14 ASN 68 H -0.04 0.03 -0.33 -0.55 8.53 7.65 2k6pA14 ASN 68 HA -0.04 0.17 0.50 -0.75 4.76 4.64 2k6pA14 ASN 68 HB2 -0.02 0.02 -0.28 -0.04 2.88 2.56 2k6pA14 ASN 68 HB3 -0.02 -0.07 0.01 -0.04 2.79 2.68 2k6pA14 ASN 68 HD21 -0.01 -0.10 -0.38 -0.04 7.03 6.50 2k6pA14 ASN 68 HD22 -0.01 0.01 -0.19 -0.04 7.74 7.51 2k6pA14 VAL 69 H -0.05 0.28 -0.12 -0.55 8.24 7.80 2k6pA14 VAL 69 HA -0.00 0.12 0.81 -0.75 4.13 4.30 2k6pA14 VAL 69 HB -0.01 0.09 0.13 -0.04 2.12 2.29 2k6pA14 VAL 69 HG13 0.13 0.03 -0.11 -0.04 0.97 0.98 2k6pA14 VAL 69 HG23 -0.10 -0.01 -0.11 -0.04 0.95 0.68 2k6pA14 PRO 70 HA -0.01 0.17 0.40 -0.51 4.44 4.49 2k6pA14 PRO 70 HB2 -0.00 -0.04 0.07 -0.04 2.28 2.26 2k6pA14 PRO 70 HB3 -0.00 0.09 0.09 -0.04 2.02 2.16 2k6pA14 PRO 70 HG2 0.02 -0.18 0.01 -0.04 2.03 1.84 2k6pA14 PRO 70 HG3 0.01 0.10 0.06 -0.04 2.03 2.16 2k6pA14 PRO 70 HD2 0.04 0.03 0.20 -0.04 3.68 3.90 2k6pA14 PRO 70 HD3 0.01 0.26 0.21 -0.04 3.65 4.09 2k6pA14 ARG 71 H -0.01 0.16 0.08 -0.55 8.46 8.14 2k6pA14 ARG 71 HA -0.03 0.21 0.67 -0.75 4.34 4.44 2k6pA14 ARG 71 HB2 -0.03 0.01 0.14 -0.04 1.90 1.98 2k6pA14 ARG 71 HB3 -0.04 -0.00 0.24 -0.04 1.80 1.96 2k6pA14 ARG 71 HG2 -0.09 0.01 0.06 -0.04 1.67 1.61 2k6pA14 ARG 71 HG3 -0.05 0.05 0.04 -0.04 1.67 1.67 2k6pA14 ARG 71 HD2 -0.06 0.02 0.03 -0.04 3.22 3.17 2k6pA14 ARG 71 HD3 -0.05 -0.03 0.08 -0.04 3.22 3.19 2k6pA14 LYS 72 H -0.01 0.24 -0.59 -0.55 8.42 7.51 2k6pA14 LYS 72 HA -0.03 0.27 0.90 -0.75 4.32 4.71 2k6pA14 LYS 72 HB2 -0.01 -0.05 -0.13 -0.04 1.87 1.64 2k6pA14 LYS 72 HB3 -0.00 -0.00 0.01 -0.04 1.79 1.75 2k6pA14 LYS 72 HG2 -0.01 0.00 -0.03 -0.04 1.46 1.38 2k6pA14 LYS 72 HG3 -0.02 0.03 0.04 -0.04 1.46 1.47 2k6pA14 LYS 72 HD2 -0.02 0.12 0.04 -0.04 1.69 1.78 2k6pA14 LYS 72 HD3 -0.01 -0.07 -0.14 -0.04 1.68 1.41 2k6pA14 LYS 72 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2k6pA14 LYS 72 HE3 -0.01 0.02 0.00 -0.04 2.99 2.95 2k6pA14 ASP 73 H 0.01 0.15 0.03 -0.55 8.40 8.05 2k6pA14 ASP 73 HA -0.08 0.25 0.80 -0.75 4.63 4.85 2k6pA14 ASP 73 HB2 0.06 0.00 0.09 -0.04 2.71 2.82 2k6pA14 ASP 73 HB3 -0.09 0.03 0.17 -0.04 2.70 2.77 2k6pA14 THR 74 H 0.01 0.12 -0.40 -0.55 8.28 7.46 2k6pA14 THR 74 HA 0.16 0.13 0.69 -0.75 4.39 4.62 2k6pA14 THR 74 HB 0.04 0.28 0.07 -0.04 4.32 4.68 2k6pA14 THR 74 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.08 2k6pA14 HIS 75 H 0.06 0.13 -0.25 -0.55 8.41 7.80 2k6pA14 HIS 75 HA -0.02 0.26 0.72 -0.75 4.63 4.83 2k6pA14 HIS 75 HB2 -0.03 -0.01 0.04 -0.04 3.26 3.22 2k6pA14 HIS 75 HB3 -0.03 0.03 0.14 -0.04 3.20 3.30 2k6pA14 HIS 75 HD2 -0.01 -0.01 0.04 -0.04 6.97 6.95 2k6pA14 HIS 75 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 2k6pA14 LEU 76 H -0.15 0.11 -0.72 -0.55 8.37 7.06 2k6pA14 LEU 76 HA -0.10 0.23 0.70 -0.75 4.35 4.43 2k6pA14 LEU 76 HB2 -0.34 -0.02 -0.11 -0.04 1.64 1.13 2k6pA14 LEU 76 HB3 -0.28 0.01 0.10 -0.04 1.64 1.42 2k6pA14 LEU 76 HG -0.06 0.15 -0.24 -0.04 1.64 1.45 2k6pA14 LEU 76 HD13 -0.09 -0.01 -0.05 -0.04 0.93 0.74 2k6pA14 LEU 76 HD23 -0.06 -0.00 0.03 -0.04 0.89 0.82 2k6pA14 TYR 77 H -0.02 0.12 -0.04 -0.55 8.29 7.80 2k6pA14 TYR 77 HA 0.06 0.16 0.97 -0.75 4.56 5.00 2k6pA14 TYR 77 HB2 -0.05 0.07 0.10 -0.04 3.06 3.15 2k6pA14 TYR 77 HB3 0.02 0.03 0.15 -0.04 2.98 3.13 2k6pA14 TYR 77 HD2 -0.00 -0.03 0.04 -0.04 7.15 7.12 2k6pA14 TYR 77 HE2 0.00 -0.05 -0.05 -0.04 6.85 6.71 2k6pA14 ILE 78 H 0.08 0.13 0.08 -0.55 8.25 7.99 2k6pA14 ILE 78 HA 0.18 0.32 0.70 -0.75 4.18 4.63 2k6pA14 ILE 78 HB 0.29 0.02 -0.20 -0.04 1.89 1.95 2k6pA14 ILE 78 HG12 0.13 0.06 -0.31 -0.04 1.49 1.33 2k6pA14 ILE 78 HG13 0.24 -0.08 -0.17 -0.04 1.21 1.16 2k6pA14 ILE 78 HG23 -0.02 0.01 -0.04 -0.04 0.93 0.84 2k6pA14 ILE 78 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 2k6pA14 ALA 79 H 0.15 0.33 0.25 -0.55 8.40 8.59 2k6pA14 ALA 79 HA 0.07 0.24 0.84 -0.75 4.34 4.73 2k6pA14 ALA 79 HB3 0.00 0.01 -0.09 -0.04 1.41 1.29 2k6pA14 PRO 80 HA -0.50 0.10 0.54 -0.51 4.44 4.07 2k6pA14 PRO 80 HB2 -0.23 0.11 0.06 -0.04 2.28 2.18 2k6pA14 PRO 80 HB3 -0.41 -0.05 0.04 -0.04 2.02 1.56 2k6pA14 PRO 80 HG2 -0.05 0.03 0.17 -0.04 2.03 2.14 2k6pA14 PRO 80 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 2k6pA14 PRO 80 HD2 -0.00 0.10 0.20 -0.04 3.68 3.94 2k6pA14 PRO 80 HD3 0.16 0.13 0.16 -0.04 3.65 4.05 2k6pA14 LYS 81 H -0.13 0.30 0.50 -0.55 8.42 8.53 2k6pA14 LYS 81 HA -0.05 0.09 0.75 -0.75 4.32 4.35 2k6pA14 LYS 81 HB2 -0.01 -0.03 -0.10 -0.04 1.87 1.69 2k6pA14 LYS 81 HB3 -0.03 -0.03 -0.14 -0.04 1.79 1.54 2k6pA14 LYS 81 HG2 -0.01 -0.04 -0.09 -0.04 1.46 1.27 2k6pA14 LYS 81 HG3 -0.02 -0.05 0.10 -0.04 1.46 1.44 2k6pA14 LYS 81 HD2 -0.01 0.03 -0.08 -0.04 1.69 1.59 2k6pA14 LYS 81 HD3 0.01 -0.02 -0.10 -0.04 1.68 1.52 2k6pA14 LYS 81 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.87 2k6pA14 LYS 81 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 2k6pA14 THR 82 H -0.05 0.20 0.20 -0.55 8.28 8.09 2k6pA14 THR 82 HA -0.06 0.10 0.61 -0.75 4.39 4.28 2k6pA14 THR 82 HB -0.09 0.21 -0.07 -0.04 4.32 4.33 2k6pA14 THR 82 HG23 -0.06 -0.01 -0.11 -0.04 1.22 1.00 2k6pA14 LYS 83 H -0.04 0.26 0.17 -0.55 8.42 8.25 2k6pA14 LYS 83 HA -0.02 0.18 0.76 -0.75 4.32 4.48 2k6pA14 LYS 83 HB2 -0.02 0.03 -0.04 -0.04 1.87 1.79 2k6pA14 LYS 83 HB3 -0.01 -0.11 0.09 -0.04 1.79 1.71 2k6pA14 LYS 83 HG2 -0.02 0.27 -0.43 -0.04 1.46 1.25 2k6pA14 LYS 83 HG3 -0.01 -0.01 -0.21 -0.04 1.46 1.19 2k6pA14 LYS 83 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.60 2k6pA14 LYS 83 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 2k6pA14 LYS 83 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2k6pA14 LYS 83 HE3 -0.01 -0.00 -0.08 -0.04 2.99 2.86 2k6pA14 GLU 84 H -0.02 0.12 0.05 -0.55 8.60 8.22 2k6pA14 GLU 84 HA -0.02 0.26 0.71 -0.75 4.29 4.49 2k6pA14 GLU 84 HB2 -0.01 0.01 0.09 -0.04 2.09 2.13 2k6pA14 GLU 84 HB3 -0.01 0.04 0.06 -0.04 1.99 2.03 2k6pA14 GLU 84 HG2 -0.02 -0.07 -0.28 -0.04 2.34 1.94 2k6pA14 GLU 84 HG3 -0.01 0.02 -0.02 -0.04 2.34 2.28