============================================================================= 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 0.854 2.806 -4.125 -99.200 -91.000 TRP 29 1.040 -1.200 4.433 11.399 -99.200 -91.000 TRP6 29 1.020 -0.594 6.057 12.999 -99.200 -91.000 HIS 50 0.900 0.544 -3.441 13.858 -99.200 -91.000 TYR 51 0.840 2.523 -7.275 6.909 -99.200 -91.000 TYR 58 0.840 6.153 -2.354 1.939 -99.200 -91.000 HIS 75 0.900 8.351 -6.309 -6.607 -99.200 -91.000 TYR 77 0.840 4.017 1.633 -11.051 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6pA5 MET 1 HA 0.02 -0.02 0.14 -0.75 4.52 3.91 2k6pA5 MET 1 HB2 -0.01 -0.06 -0.00 -0.04 2.15 2.04 2k6pA5 MET 1 HB3 0.33 -0.02 -0.17 -0.04 2.03 2.13 2k6pA5 MET 1 HG2 0.10 -0.08 -0.15 -0.04 2.63 2.46 2k6pA5 MET 1 HG3 -0.08 0.08 -0.06 -0.04 2.56 2.46 2k6pA5 MET 1 HE3 -0.39 0.04 -0.15 -0.04 2.10 1.57 2k6pA5 ARG 2 H 0.11 0.16 0.06 -0.55 8.46 8.24 2k6pA5 ARG 2 HA 0.08 0.16 1.05 -0.75 4.34 4.87 2k6pA5 ARG 2 HB2 0.05 -0.17 -0.01 -0.04 1.90 1.72 2k6pA5 ARG 2 HB3 0.03 0.11 -0.06 -0.04 1.80 1.84 2k6pA5 ARG 2 HG2 0.02 -0.00 -0.53 -0.04 1.67 1.12 2k6pA5 ARG 2 HG3 0.04 0.20 -0.73 -0.04 1.67 1.13 2k6pA5 ARG 2 HD2 0.01 0.12 -0.18 -0.04 3.22 3.13 2k6pA5 ARG 2 HD3 0.02 -0.10 -0.10 -0.04 3.22 3.00 2k6pA5 ILE 3 H 0.04 0.41 0.18 -0.55 8.25 8.33 2k6pA5 ILE 3 HA 0.04 0.03 0.33 -0.75 4.18 3.83 2k6pA5 ILE 3 HB -0.00 0.05 0.10 -0.04 1.89 2.00 2k6pA5 ILE 3 HG12 0.03 -0.05 0.11 -0.04 1.49 1.54 2k6pA5 ILE 3 HG13 0.05 0.06 0.02 -0.04 1.21 1.30 2k6pA5 ILE 3 HG23 0.03 0.02 -0.03 -0.04 0.93 0.90 2k6pA5 ILE 3 HD13 0.07 0.03 -0.17 -0.04 0.88 0.76 2k6pA5 ASP 4 H 0.05 0.05 -0.61 -0.55 8.40 7.34 2k6pA5 ASP 4 HA 0.05 0.07 0.43 -0.75 4.63 4.42 2k6pA5 ASP 4 HB2 0.03 -0.02 0.04 -0.04 2.71 2.71 2k6pA5 ASP 4 HB3 0.03 -0.03 0.04 -0.04 2.70 2.70 2k6pA5 LYS 5 H 0.06 0.12 0.00 -0.55 8.42 8.05 2k6pA5 LYS 5 HA 0.02 0.16 0.63 -0.75 4.32 4.38 2k6pA5 LYS 5 HB2 0.02 -0.06 0.10 -0.04 1.87 1.89 2k6pA5 LYS 5 HB3 -0.02 0.13 0.10 -0.04 1.79 1.96 2k6pA5 LYS 5 HG2 -0.01 0.10 0.06 -0.04 1.46 1.57 2k6pA5 LYS 5 HG3 0.01 -0.08 -0.08 -0.04 1.46 1.27 2k6pA5 LYS 5 HD2 -0.01 0.07 0.02 -0.04 1.69 1.73 2k6pA5 LYS 5 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 2k6pA5 LYS 5 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.86 2k6pA5 LYS 5 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.89 2k6pA5 PHE 6 H 0.18 0.45 -0.32 -0.55 8.34 8.10 2k6pA5 PHE 6 HA -0.02 0.14 0.42 -0.75 4.62 4.40 2k6pA5 PHE 6 HB2 -0.01 0.01 -0.39 -0.04 3.15 2.72 2k6pA5 PHE 6 HB3 0.00 -0.09 -0.06 -0.04 3.06 2.88 2k6pA5 PHE 6 HD2 -0.01 -0.01 -0.45 -0.04 7.28 6.77 2k6pA5 PHE 6 HE2 0.02 0.02 -0.20 -0.04 7.38 7.18 2k6pA5 PHE 6 HZ 0.07 0.14 -0.06 -0.04 7.32 7.43 2k6pA5 LEU 7 H 0.22 0.32 -0.00 -0.55 8.37 8.36 2k6pA5 LEU 7 HA 0.14 0.16 0.53 -0.75 4.35 4.43 2k6pA5 LEU 7 HB2 0.00 0.00 0.07 -0.04 1.64 1.67 2k6pA5 LEU 7 HB3 0.04 -0.01 0.03 -0.04 1.64 1.65 2k6pA5 LEU 7 HG 0.08 0.24 0.17 -0.04 1.64 2.10 2k6pA5 LEU 7 HD13 0.06 -0.01 -0.18 -0.04 0.93 0.76 2k6pA5 LEU 7 HD23 0.05 -0.02 0.03 -0.04 0.89 0.90 2k6pA5 GLN 8 H 0.07 0.15 -0.37 -0.55 8.47 7.78 2k6pA5 GLN 8 HA 0.03 -0.02 0.79 -0.75 4.36 4.41 2k6pA5 GLN 8 HB2 0.03 0.14 0.19 -0.04 2.15 2.47 2k6pA5 GLN 8 HB3 0.02 0.14 0.07 -0.04 2.02 2.21 2k6pA5 GLN 8 HG2 0.04 -0.12 0.02 -0.04 2.40 2.30 2k6pA5 GLN 8 HG3 0.05 0.03 0.17 -0.04 2.39 2.60 2k6pA5 GLN 8 HE21 0.02 0.20 0.04 -0.04 6.97 7.19 2k6pA5 GLN 8 HE22 0.02 -0.16 0.01 -0.04 7.69 7.52 2k6pA5 SER 9 H 0.01 0.14 -0.53 -0.55 8.46 7.54 2k6pA5 SER 9 HA -0.01 0.20 0.87 -0.75 4.49 4.79 2k6pA5 SER 9 HB2 -0.07 0.09 0.11 -0.04 3.95 4.05 2k6pA5 SER 9 HB3 -0.04 0.13 0.35 -0.04 3.93 4.33 2k6pA5 VAL 10 H 0.00 -0.02 -0.48 -0.55 8.24 7.18 2k6pA5 VAL 10 HA -0.03 0.15 0.96 -0.75 4.13 4.46 2k6pA5 VAL 10 HB 0.01 0.03 0.04 -0.04 2.12 2.16 2k6pA5 VAL 10 HG13 -0.06 -0.02 -0.06 -0.04 0.97 0.79 2k6pA5 VAL 10 HG23 0.04 -0.06 -0.01 -0.04 0.95 0.88 2k6pA5 GLY 11 H 0.00 -0.12 -0.03 -0.55 8.43 7.73 2k6pA5 GLY 11 HA2 0.00 0.03 0.20 -0.51 4.01 3.74 2k6pA5 GLY 11 HA3 -0.01 0.25 0.92 -0.51 4.01 4.66 2k6pA5 LEU 12 H 0.02 -0.06 0.23 -0.55 8.37 8.01 2k6pA5 LEU 12 HA 0.05 0.21 0.97 -0.75 4.35 4.83 2k6pA5 LEU 12 HB2 0.02 0.17 0.18 -0.04 1.64 1.98 2k6pA5 LEU 12 HB3 0.05 -0.04 -0.01 -0.04 1.64 1.60 2k6pA5 LEU 12 HG 0.04 0.09 -0.10 -0.04 1.64 1.63 2k6pA5 LEU 12 HD13 -0.13 -0.01 -0.04 -0.04 0.93 0.70 2k6pA5 LEU 12 HD23 0.11 -0.02 0.03 -0.04 0.89 0.97 2k6pA5 VAL 13 H 0.03 0.10 0.37 -0.55 8.24 8.19 2k6pA5 VAL 13 HA 0.03 0.17 0.99 -0.75 4.13 4.55 2k6pA5 VAL 13 HB 0.03 -0.01 0.11 -0.04 2.12 2.21 2k6pA5 VAL 13 HG13 0.01 0.08 0.15 -0.04 0.97 1.17 2k6pA5 VAL 13 HG23 0.04 -0.04 -0.19 -0.04 0.95 0.72 2k6pA5 LYS 14 H 0.01 0.06 0.20 -0.55 8.42 8.14 2k6pA5 LYS 14 HA 0.01 0.26 0.92 -0.75 4.32 4.75 2k6pA5 LYS 14 HB2 0.01 -0.01 0.07 -0.04 1.87 1.90 2k6pA5 LYS 14 HB3 0.01 -0.09 0.18 -0.04 1.79 1.84 2k6pA5 LYS 14 HG2 0.01 -0.02 -0.30 -0.04 1.46 1.10 2k6pA5 LYS 14 HG3 0.01 0.00 -0.01 -0.04 1.46 1.42 2k6pA5 LYS 14 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2k6pA5 LYS 14 HD3 0.01 0.04 -0.09 -0.04 1.68 1.60 2k6pA5 LYS 14 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2k6pA5 LYS 14 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2k6pA5 ARG 15 H 0.00 0.06 0.14 -0.55 8.46 8.11 2k6pA5 ARG 15 HA 0.00 -0.01 0.42 -0.75 4.34 4.01 2k6pA5 ARG 15 HB2 0.00 0.09 -0.32 -0.04 1.90 1.63 2k6pA5 ARG 15 HB3 0.00 0.06 0.10 -0.04 1.80 1.92 2k6pA5 ARG 15 HG2 0.00 0.01 0.11 -0.04 1.67 1.75 2k6pA5 ARG 15 HG3 0.00 -0.04 -0.03 -0.04 1.67 1.55 2k6pA5 ARG 15 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 2k6pA5 ARG 15 HD3 0.00 0.04 0.05 -0.04 3.22 3.27 2k6pA5 ARG 16 H 0.00 0.24 0.23 -0.55 8.46 8.38 2k6pA5 ARG 16 HA 0.01 0.08 0.36 -0.75 4.34 4.03 2k6pA5 ARG 16 HB2 0.00 -0.17 0.11 -0.04 1.90 1.80 2k6pA5 ARG 16 HB3 0.00 0.29 -0.09 -0.04 1.80 1.96 2k6pA5 ARG 16 HG2 -0.00 0.02 -0.27 -0.04 1.67 1.37 2k6pA5 ARG 16 HG3 -0.00 -0.03 -0.21 -0.04 1.67 1.39 2k6pA5 ARG 16 HD2 -0.00 -0.07 -0.07 -0.04 3.22 3.04 2k6pA5 ARG 16 HD3 -0.01 0.08 -0.07 -0.04 3.22 3.18 2k6pA5 VAL 17 H 0.00 0.08 0.05 -0.55 8.24 7.82 2k6pA5 VAL 17 HA 0.00 0.01 0.33 -0.75 4.13 3.72 2k6pA5 VAL 17 HB -0.00 0.22 0.17 -0.04 2.12 2.47 2k6pA5 VAL 17 HG13 -0.00 -0.00 0.07 -0.04 0.97 1.00 2k6pA5 VAL 17 HG23 -0.00 -0.03 -0.25 -0.04 0.95 0.63 2k6pA5 LEU 18 H -0.00 0.11 0.09 -0.55 8.37 8.03 2k6pA5 LEU 18 HA -0.00 0.01 0.42 -0.75 4.35 4.02 2k6pA5 LEU 18 HB2 0.00 0.19 -0.36 -0.04 1.64 1.43 2k6pA5 LEU 18 HB3 0.00 0.03 0.14 -0.04 1.64 1.78 2k6pA5 LEU 18 HG -0.00 -0.02 0.06 -0.04 1.64 1.64 2k6pA5 LEU 18 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.87 2k6pA5 LEU 18 HD23 0.00 0.00 -0.00 -0.04 0.89 0.85 2k6pA5 ALA 19 H 0.00 0.71 0.38 -0.55 8.40 8.94 2k6pA5 ALA 19 HA 0.00 -0.01 0.34 -0.75 4.34 3.93 2k6pA5 ALA 19 HB3 0.00 0.04 -0.01 -0.04 1.41 1.41 2k6pA5 THR 20 H 0.01 0.07 0.14 -0.55 8.28 7.95 2k6pA5 THR 20 HA 0.01 0.32 0.87 -0.75 4.39 4.83 2k6pA5 THR 20 HB 0.02 0.12 0.03 -0.04 4.32 4.44 2k6pA5 THR 20 HG23 0.02 -0.08 -0.03 -0.04 1.22 1.09 2k6pA5 ASP 21 H 0.01 0.14 0.21 -0.55 8.40 8.22 2k6pA5 ASP 21 HA 0.01 0.28 0.93 -0.75 4.63 5.09 2k6pA5 ASP 21 HB2 0.01 0.07 0.05 -0.04 2.71 2.79 2k6pA5 ASP 21 HB3 0.01 0.03 0.01 -0.04 2.70 2.71 2k6pA5 MET 22 H 0.02 0.08 0.16 -0.55 8.47 8.19 2k6pA5 MET 22 HA 0.04 0.12 0.41 -0.75 4.52 4.34 2k6pA5 MET 22 HB2 0.04 -0.03 0.11 -0.04 2.15 2.23 2k6pA5 MET 22 HB3 0.07 0.11 -0.17 -0.04 2.03 2.00 2k6pA5 MET 22 HG2 0.04 0.13 0.09 -0.04 2.63 2.85 2k6pA5 MET 22 HG3 0.02 0.02 0.11 -0.04 2.56 2.68 2k6pA5 MET 22 HE3 0.01 0.03 0.07 -0.04 2.10 2.18 2k6pA5 CYS 23 H 0.03 0.04 -0.50 -0.55 8.50 7.52 2k6pA5 CYS 23 HA 0.05 0.16 0.34 -0.75 4.58 4.38 2k6pA5 CYS 23 HB2 -0.00 0.01 0.01 -0.04 2.97 2.95 2k6pA5 CYS 23 HB3 0.02 -0.03 -0.15 -0.04 2.97 2.76 2k6pA5 ASN 24 H 0.03 0.25 -0.52 -0.55 8.53 7.74 2k6pA5 ASN 24 HA 0.02 0.16 0.67 -0.75 4.76 4.85 2k6pA5 ASN 24 HB2 0.01 -0.04 0.12 -0.04 2.88 2.93 2k6pA5 ASN 24 HB3 0.01 0.03 0.02 -0.04 2.79 2.81 2k6pA5 ASN 24 HD21 0.01 0.01 -0.07 -0.04 7.03 6.94 2k6pA5 ASN 24 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.68 2k6pA5 VAL 25 H 0.03 0.41 0.11 -0.55 8.24 8.23 2k6pA5 VAL 25 HA 0.02 0.07 0.39 -0.75 4.13 3.85 2k6pA5 VAL 25 HB 0.03 0.04 -0.00 -0.04 2.12 2.14 2k6pA5 VAL 25 HG13 0.02 -0.00 -0.02 -0.04 0.97 0.93 2k6pA5 VAL 25 HG23 0.05 -0.02 0.00 -0.04 0.95 0.94 2k6pA5 GLY 26 H 0.07 0.26 -0.23 -0.55 8.43 7.98 2k6pA5 GLY 26 HA2 0.20 0.05 0.15 -0.51 4.01 3.91 2k6pA5 GLY 26 HA3 0.01 0.23 0.89 -0.51 4.01 4.63 2k6pA5 ALA 27 H 0.12 0.75 0.22 -0.55 8.40 8.94 2k6pA5 ALA 27 HA 0.20 0.15 0.88 -0.75 4.34 4.82 2k6pA5 ALA 27 HB3 0.12 0.04 0.23 -0.04 1.41 1.76 2k6pA5 VAL 28 H 0.36 0.20 -0.37 -0.55 8.24 7.87 2k6pA5 VAL 28 HA 0.17 0.20 0.79 -0.75 4.13 4.54 2k6pA5 VAL 28 HB 0.06 0.19 0.14 -0.04 2.12 2.47 2k6pA5 VAL 28 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 2k6pA5 VAL 28 HG23 0.08 -0.07 -0.59 -0.04 0.95 0.33 2k6pA5 TRP 29 H 0.31 0.36 -0.03 -0.55 7.97 8.07 2k6pA5 TRP 29 HA 0.01 0.22 1.00 -0.75 4.62 5.09 2k6pA5 TRP 29 HB2 0.03 -0.05 -0.11 -0.04 3.23 3.05 2k6pA5 TRP 29 HB3 0.01 -0.10 -0.30 -0.04 3.23 2.80 2k6pA5 TRP 29 HD1 0.01 -0.28 -0.78 -0.04 7.22 6.13 2k6pA5 TRP 29 HE1 -0.02 0.05 -0.11 -0.04 10.20 10.08 2k6pA5 TRP 29 HE3 0.01 -0.07 -0.88 -0.04 7.59 6.60 2k6pA5 TRP 29 HZ2 -0.02 0.05 -0.03 -0.04 7.44 7.41 2k6pA5 TRP 29 HZ3 0.00 0.18 -0.08 -0.04 7.13 7.19 2k6pA5 TRP 29 HH2 -0.01 0.04 -0.01 -0.04 7.19 7.17 2k6pA5 LEU 30 H -0.01 0.50 0.18 -0.55 8.37 8.49 2k6pA5 LEU 30 HA 0.06 0.16 0.91 -0.75 4.35 4.72 2k6pA5 LEU 30 HB2 -0.01 -0.07 0.05 -0.04 1.64 1.57 2k6pA5 LEU 30 HB3 -0.01 0.06 0.08 -0.04 1.64 1.73 2k6pA5 LEU 30 HG -0.02 -0.01 0.04 -0.04 1.64 1.61 2k6pA5 LEU 30 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.67 2k6pA5 LEU 30 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.79 2k6pA5 ASN 31 H 0.06 0.41 0.22 -0.55 8.53 8.67 2k6pA5 ASN 31 HA 0.05 -0.01 0.36 -0.75 4.76 4.42 2k6pA5 ASN 31 HB2 0.02 -0.06 -0.16 -0.04 2.88 2.64 2k6pA5 ASN 31 HB3 0.04 0.15 0.21 -0.04 2.79 3.15 2k6pA5 ASN 31 HD21 0.05 0.03 0.07 -0.04 7.03 7.14 2k6pA5 ASN 31 HD22 0.03 0.02 0.02 -0.04 7.74 7.77 2k6pA5 GLY 32 H 0.15 0.05 -0.25 -0.55 8.43 7.84 2k6pA5 GLY 32 HA2 0.23 -0.03 0.14 -0.51 4.01 3.85 2k6pA5 GLY 32 HA3 0.15 0.09 0.32 -0.51 4.01 4.06 2k6pA5 SER 33 H 0.27 0.02 -0.74 -0.55 8.46 7.46 2k6pA5 SER 33 HA 0.09 0.13 0.79 -0.75 4.49 4.74 2k6pA5 SER 33 HB2 0.03 0.16 -0.22 -0.04 3.95 3.87 2k6pA5 SER 33 HB3 -0.09 -0.03 -0.07 -0.04 3.93 3.69 2k6pA5 CYS 34 H -1.46 0.17 0.08 -0.55 8.50 6.74 2k6pA5 CYS 34 HA -2.83 0.05 0.47 -0.75 4.58 1.52 2k6pA5 CYS 34 HB2 -1.78 -0.01 0.14 -0.04 2.97 1.28 2k6pA5 CYS 34 HB3 -0.71 -0.01 0.12 -0.04 2.97 2.33 2k6pA5 ALA 35 H -0.54 0.62 0.57 -0.55 8.40 8.50 2k6pA5 ALA 35 HA -0.21 0.15 0.96 -0.75 4.34 4.49 2k6pA5 ALA 35 HB3 -0.10 -0.03 0.03 -0.04 1.41 1.27 2k6pA5 LYS 36 H -0.09 0.09 0.11 -0.55 8.42 7.97 2k6pA5 LYS 36 HA -0.05 0.28 0.66 -0.75 4.32 4.46 2k6pA5 LYS 36 HB2 -0.06 0.08 0.10 -0.04 1.87 1.96 2k6pA5 LYS 36 HB3 -0.03 -0.12 0.11 -0.04 1.79 1.71 2k6pA5 LYS 36 HG2 -0.03 -0.00 0.07 -0.04 1.46 1.46 2k6pA5 LYS 36 HG3 -0.05 0.11 -0.01 -0.04 1.46 1.47 2k6pA5 LYS 36 HD2 -0.03 0.01 0.00 -0.04 1.69 1.64 2k6pA5 LYS 36 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.61 2k6pA5 LYS 36 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.93 2k6pA5 LYS 36 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 2k6pA5 ALA 37 H -0.01 0.24 0.09 -0.55 8.40 8.17 2k6pA5 ALA 37 HA 0.01 0.15 0.67 -0.75 4.34 4.41 2k6pA5 ALA 37 HB3 0.01 0.03 0.14 -0.04 1.41 1.54 2k6pA5 SER 38 H -0.01 0.07 -0.67 -0.55 8.46 7.31 2k6pA5 SER 38 HA 0.00 0.20 0.64 -0.75 4.49 4.58 2k6pA5 SER 38 HB2 -0.02 -0.01 -0.00 -0.04 3.95 3.88 2k6pA5 SER 38 HB3 -0.01 0.06 0.14 -0.04 3.93 4.08 2k6pA5 LYS 39 H -0.01 0.11 -0.10 -0.55 8.42 7.87 2k6pA5 LYS 39 HA -0.01 0.20 0.79 -0.75 4.32 4.54 2k6pA5 LYS 39 HB2 -0.03 -0.07 0.06 -0.04 1.87 1.78 2k6pA5 LYS 39 HB3 -0.01 -0.06 0.05 -0.04 1.79 1.72 2k6pA5 LYS 39 HG2 -0.04 0.00 -0.03 -0.04 1.46 1.35 2k6pA5 LYS 39 HG3 -0.02 0.12 -0.04 -0.04 1.46 1.48 2k6pA5 LYS 39 HD2 -0.06 -0.20 0.02 -0.04 1.69 1.41 2k6pA5 LYS 39 HD3 -0.06 0.10 0.01 -0.04 1.68 1.68 2k6pA5 LYS 39 HE2 -0.02 0.04 0.08 -0.04 2.99 3.04 2k6pA5 LYS 39 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.83 2k6pA5 GLU 40 H -0.00 0.20 0.15 -0.55 8.60 8.40 2k6pA5 GLU 40 HA 0.03 0.11 0.72 -0.75 4.29 4.39 2k6pA5 GLU 40 HB2 0.01 -0.07 0.13 -0.04 2.09 2.12 2k6pA5 GLU 40 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 2k6pA5 GLU 40 HG2 0.03 0.38 -0.01 -0.04 2.34 2.70 2k6pA5 GLU 40 HG3 0.01 -0.13 -0.11 -0.04 2.34 2.07 2k6pA5 VAL 41 H 0.05 0.34 0.43 -0.55 8.24 8.51 2k6pA5 VAL 41 HA 0.00 0.06 0.57 -0.75 4.13 4.00 2k6pA5 VAL 41 HB -0.07 0.03 0.03 -0.04 2.12 2.07 2k6pA5 VAL 41 HG13 -0.07 -0.03 -0.06 -0.04 0.97 0.78 2k6pA5 VAL 41 HG23 0.06 -0.01 -0.28 -0.04 0.95 0.67 2k6pA5 LYS 42 H 0.01 0.08 0.11 -0.55 8.42 8.06 2k6pA5 LYS 42 HA 0.05 0.24 0.78 -0.75 4.32 4.64 2k6pA5 LYS 42 HB2 0.02 -0.03 -0.03 -0.04 1.87 1.79 2k6pA5 LYS 42 HB3 0.03 0.02 0.08 -0.04 1.79 1.88 2k6pA5 LYS 42 HG2 0.03 0.20 -0.21 -0.04 1.46 1.43 2k6pA5 LYS 42 HG3 0.02 -0.01 -0.08 -0.04 1.46 1.35 2k6pA5 LYS 42 HD2 0.03 -0.13 0.09 -0.04 1.69 1.64 2k6pA5 LYS 42 HD3 0.02 0.04 0.02 -0.04 1.68 1.71 2k6pA5 LYS 42 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2k6pA5 LYS 42 HE3 0.02 0.01 0.02 -0.04 2.99 2.99 2k6pA5 ALA 43 H 0.05 0.14 0.07 -0.55 8.40 8.11 2k6pA5 ALA 43 HA 0.09 0.01 0.27 -0.75 4.34 3.95 2k6pA5 ALA 43 HB3 0.06 0.03 -0.04 -0.04 1.41 1.42 2k6pA5 GLY 44 H 0.07 0.29 -0.03 -0.55 8.43 8.21 2k6pA5 GLY 44 HA2 0.04 0.16 0.40 -0.51 4.01 4.10 2k6pA5 GLY 44 HA3 0.03 0.01 0.45 -0.51 4.01 3.99 2k6pA5 ASP 45 H 0.02 0.10 -0.08 -0.55 8.40 7.90 2k6pA5 ASP 45 HA 0.01 0.22 0.83 -0.75 4.63 4.94 2k6pA5 ASP 45 HB2 -0.01 0.28 0.02 -0.04 2.71 2.95 2k6pA5 ASP 45 HB3 -0.03 -0.01 0.04 -0.04 2.70 2.66 2k6pA5 THR 46 H 0.01 0.11 0.22 -0.55 8.28 8.07 2k6pA5 THR 46 HA 0.02 0.35 1.04 -0.75 4.39 5.05 2k6pA5 THR 46 HB 0.04 -0.25 0.13 -0.04 4.32 4.20 2k6pA5 THR 46 HG23 0.03 0.03 -0.02 -0.04 1.22 1.22 2k6pA5 ILE 47 H 0.05 1.04 0.18 -0.55 8.25 8.97 2k6pA5 ILE 47 HA 0.02 0.15 1.02 -0.75 4.18 4.62 2k6pA5 ILE 47 HB 0.07 -0.10 0.05 -0.04 1.89 1.87 2k6pA5 ILE 47 HG12 -0.16 -0.03 -0.53 -0.04 1.49 0.73 2k6pA5 ILE 47 HG13 -0.45 0.00 -0.20 -0.04 1.21 0.52 2k6pA5 ILE 47 HG23 -0.02 0.01 -0.07 -0.04 0.93 0.80 2k6pA5 ILE 47 HD13 -0.26 0.02 -0.13 -0.04 0.88 0.48 2k6pA5 SER 48 H 0.13 0.44 0.23 -0.55 8.46 8.71 2k6pA5 SER 48 HA 0.10 0.06 0.66 -0.75 4.49 4.56 2k6pA5 SER 48 HB2 0.17 -0.04 -0.10 -0.04 3.95 3.94 2k6pA5 SER 48 HB3 0.05 0.01 -0.01 -0.04 3.93 3.94 2k6pA5 LEU 49 H 0.12 0.23 0.10 -0.55 8.37 8.27 2k6pA5 LEU 49 HA 0.21 0.17 0.75 -0.75 4.35 4.73 2k6pA5 LEU 49 HB2 0.32 0.19 0.07 -0.04 1.64 2.17 2k6pA5 LEU 49 HB3 0.49 -0.04 -0.05 -0.04 1.64 2.00 2k6pA5 LEU 49 HG 0.19 0.15 -0.01 -0.04 1.64 1.93 2k6pA5 LEU 49 HD13 0.19 -0.02 -0.06 -0.04 0.93 0.99 2k6pA5 LEU 49 HD23 0.22 -0.02 0.09 -0.04 0.89 1.14 2k6pA5 HIS 50 H 0.24 0.13 0.21 -0.55 8.41 8.45 2k6pA5 HIS 50 HA 0.09 0.10 0.92 -0.75 4.63 4.99 2k6pA5 HIS 50 HB2 0.01 0.16 0.09 -0.04 3.26 3.48 2k6pA5 HIS 50 HB3 0.03 -0.11 -0.05 -0.04 3.20 3.02 2k6pA5 HIS 50 HD2 0.00 -0.10 -0.26 -0.04 6.97 6.57 2k6pA5 HIS 50 HE1 -0.04 -0.04 -0.05 -0.04 7.75 7.58 2k6pA5 TYR 51 H -0.16 0.53 0.36 -0.55 8.29 8.48 2k6pA5 TYR 51 HA -0.07 0.17 0.92 -0.75 4.56 4.83 2k6pA5 TYR 51 HB2 -0.09 0.20 0.05 -0.04 3.06 3.19 2k6pA5 TYR 51 HB3 -0.06 -0.24 0.14 -0.04 2.98 2.78 2k6pA5 TYR 51 HD2 0.01 -0.10 -0.40 -0.04 7.15 6.62 2k6pA5 TYR 51 HE2 0.07 0.00 -0.05 -0.04 6.85 6.83 2k6pA5 LEU 52 H 0.04 0.12 0.17 -0.55 8.37 8.15 2k6pA5 LEU 52 HA -0.04 0.16 0.49 -0.75 4.35 4.21 2k6pA5 LEU 52 HB2 0.00 0.05 0.03 -0.04 1.64 1.69 2k6pA5 LEU 52 HB3 -0.01 0.02 0.11 -0.04 1.64 1.72 2k6pA5 LEU 52 HG 0.07 -0.18 0.20 -0.04 1.64 1.69 2k6pA5 LEU 52 HD13 0.02 0.03 -0.12 -0.04 0.93 0.83 2k6pA5 LEU 52 HD23 0.02 0.02 0.05 -0.04 0.89 0.93 2k6pA5 LYS 53 H 0.05 0.02 0.02 -0.55 8.42 7.96 2k6pA5 LYS 53 HA -0.01 0.11 0.45 -0.75 4.32 4.12 2k6pA5 LYS 53 HB2 -0.01 0.04 0.02 -0.04 1.87 1.88 2k6pA5 LYS 53 HB3 0.01 -0.01 0.08 -0.04 1.79 1.83 2k6pA5 LYS 53 HG2 0.03 -0.17 0.00 -0.04 1.46 1.28 2k6pA5 LYS 53 HG3 -0.04 0.04 -0.19 -0.04 1.46 1.24 2k6pA5 LYS 53 HD2 -0.03 0.04 -0.05 -0.04 1.69 1.61 2k6pA5 LYS 53 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 2k6pA5 LYS 53 HE2 0.15 -0.02 0.04 -0.04 2.99 3.13 2k6pA5 LYS 53 HE3 0.21 -0.06 0.01 -0.04 2.99 3.11 2k6pA5 GLY 54 H -0.02 0.01 -0.42 -0.55 8.43 7.45 2k6pA5 GLY 54 HA2 -0.08 0.13 0.22 -0.51 4.01 3.77 2k6pA5 GLY 54 HA3 -0.06 0.07 0.40 -0.51 4.01 3.90 2k6pA5 ILE 55 H -0.07 0.20 0.15 -0.55 8.25 7.99 2k6pA5 ILE 55 HA -0.02 0.23 1.15 -0.75 4.18 4.78 2k6pA5 ILE 55 HB -0.05 -0.04 0.07 -0.04 1.89 1.83 2k6pA5 ILE 55 HG12 0.06 0.04 -0.05 -0.04 1.49 1.50 2k6pA5 ILE 55 HG13 -0.07 0.05 -0.25 -0.04 1.21 0.90 2k6pA5 ILE 55 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 2k6pA5 ILE 55 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.77 2k6pA5 GLU 56 H -0.02 0.58 0.27 -0.55 8.60 8.87 2k6pA5 GLU 56 HA -0.15 0.11 0.93 -0.75 4.29 4.43 2k6pA5 GLU 56 HB2 -0.24 0.01 0.04 -0.04 2.09 1.86 2k6pA5 GLU 56 HB3 -0.38 0.01 -0.06 -0.04 1.99 1.51 2k6pA5 GLU 56 HG2 -0.17 0.12 -0.39 -0.04 2.34 1.85 2k6pA5 GLU 56 HG3 -0.27 -0.03 -0.31 -0.04 2.34 1.68 2k6pA5 GLU 57 H -0.15 0.18 0.08 -0.55 8.60 8.16 2k6pA5 GLU 57 HA 0.06 0.32 1.12 -0.75 4.29 5.04 2k6pA5 GLU 57 HB2 0.02 0.01 -0.14 -0.04 2.09 1.94 2k6pA5 GLU 57 HB3 0.00 -0.10 -0.04 -0.04 1.99 1.81 2k6pA5 GLU 57 HG2 -0.05 -0.06 0.05 -0.04 2.34 2.24 2k6pA5 GLU 57 HG3 -0.08 0.08 0.16 -0.04 2.34 2.45 2k6pA5 TYR 58 H 0.30 0.95 0.34 -0.55 8.29 9.33 2k6pA5 TYR 58 HA -0.01 0.02 0.78 -0.75 4.56 4.60 2k6pA5 TYR 58 HB2 -0.01 -0.01 0.01 -0.04 3.06 3.01 2k6pA5 TYR 58 HB3 0.02 -0.06 -0.09 -0.04 2.98 2.81 2k6pA5 TYR 58 HD2 0.02 0.10 -0.16 -0.04 7.15 7.07 2k6pA5 TYR 58 HE2 -0.01 0.05 -0.08 -0.04 6.85 6.77 2k6pA5 THR 59 H 0.17 0.34 0.21 -0.55 8.28 8.45 2k6pA5 THR 59 HA 0.04 0.23 1.06 -0.75 4.39 4.96 2k6pA5 THR 59 HB 0.05 0.02 0.04 -0.04 4.32 4.39 2k6pA5 THR 59 HG23 0.03 0.02 -0.25 -0.04 1.22 0.99 2k6pA5 ILE 60 H -0.00 0.84 0.27 -0.55 8.25 8.81 2k6pA5 ILE 60 HA 0.15 0.24 0.80 -0.75 4.18 4.61 2k6pA5 ILE 60 HB 0.03 -0.20 0.24 -0.04 1.89 1.92 2k6pA5 ILE 60 HG12 -0.80 -0.00 -0.10 -0.04 1.49 0.55 2k6pA5 ILE 60 HG13 -0.22 -0.07 -0.12 -0.04 1.21 0.76 2k6pA5 ILE 60 HG23 0.32 0.00 -0.04 -0.04 0.93 1.16 2k6pA5 ILE 60 HD13 -0.22 0.02 -0.12 -0.04 0.88 0.51 2k6pA5 LEU 61 H 0.20 0.87 0.26 -0.55 8.37 9.16 2k6pA5 LEU 61 HA 0.08 0.12 0.77 -0.75 4.35 4.58 2k6pA5 LEU 61 HB2 0.12 0.10 -0.09 -0.04 1.64 1.73 2k6pA5 LEU 61 HB3 0.07 -0.01 0.06 -0.04 1.64 1.72 2k6pA5 LEU 61 HG 0.10 0.03 -0.30 -0.04 1.64 1.43 2k6pA5 LEU 61 HD13 0.05 -0.00 -0.23 -0.04 0.93 0.71 2k6pA5 LEU 61 HD23 0.05 -0.00 -0.12 -0.04 0.89 0.78 2k6pA5 GLN 62 H 0.23 0.28 0.18 -0.55 8.47 8.62 2k6pA5 GLN 62 HA 0.11 0.02 0.39 -0.75 4.36 4.12 2k6pA5 GLN 62 HB2 0.16 0.23 -0.29 -0.04 2.15 2.21 2k6pA5 GLN 62 HB3 0.31 -0.03 -0.11 -0.04 2.02 2.14 2k6pA5 GLN 62 HG2 0.08 -0.16 0.12 -0.04 2.40 2.40 2k6pA5 GLN 62 HG3 0.09 0.07 0.06 -0.04 2.39 2.57 2k6pA5 GLN 62 HE21 0.03 -0.07 -0.35 -0.04 6.97 6.53 2k6pA5 GLN 62 HE22 0.02 0.02 -0.29 -0.04 7.69 7.40 2k6pA5 ILE 63 H 0.06 0.20 0.02 -0.55 8.25 7.98 2k6pA5 ILE 63 HA -0.03 0.21 0.92 -0.75 4.18 4.52 2k6pA5 ILE 63 HB 0.03 0.01 0.18 -0.04 1.89 2.07 2k6pA5 ILE 63 HG12 0.10 -0.16 -0.43 -0.04 1.49 0.96 2k6pA5 ILE 63 HG13 0.08 0.03 -0.16 -0.04 1.21 1.12 2k6pA5 ILE 63 HG23 0.02 -0.02 -0.04 -0.04 0.93 0.84 2k6pA5 ILE 63 HD13 0.28 0.15 -0.46 -0.04 0.88 0.81 2k6pA5 PRO 64 HA -0.09 0.11 0.37 -0.51 4.44 4.33 2k6pA5 PRO 64 HB2 -0.25 0.03 -0.06 -0.04 2.28 1.96 2k6pA5 PRO 64 HB3 -0.20 0.04 0.03 -0.04 2.02 1.85 2k6pA5 PRO 64 HG2 -0.66 -0.05 -0.03 -0.04 2.03 1.24 2k6pA5 PRO 64 HG3 -2.07 0.06 -0.02 -0.04 2.03 -0.04 2k6pA5 PRO 64 HD2 -0.48 0.14 0.15 -0.04 3.68 3.44 2k6pA5 PRO 64 HD3 -0.46 0.13 -0.23 -0.04 3.65 3.05 2k6pA5 ALA 65 H -0.17 0.01 -0.48 -0.55 8.40 7.20 2k6pA5 ALA 65 HA -0.09 0.07 0.25 -0.75 4.34 3.81 2k6pA5 ALA 65 HB3 -0.05 0.06 0.03 -0.04 1.41 1.41 2k6pA5 LEU 66 H -0.21 -0.01 -0.11 -0.55 8.37 7.49 2k6pA5 LEU 66 HA -0.09 0.25 0.75 -0.75 4.35 4.50 2k6pA5 LEU 66 HB2 -0.19 0.02 -0.14 -0.04 1.64 1.29 2k6pA5 LEU 66 HB3 -0.10 -0.07 0.05 -0.04 1.64 1.48 2k6pA5 LEU 66 HG -0.27 -0.15 -0.33 -0.04 1.64 0.84 2k6pA5 LEU 66 HD13 -0.21 0.01 -0.07 -0.04 0.93 0.62 2k6pA5 LEU 66 HD23 -0.08 0.06 -0.14 -0.04 0.89 0.68 2k6pA5 LYS 67 H -0.07 0.08 0.13 -0.55 8.42 8.01 2k6pA5 LYS 67 HA -0.06 0.20 0.88 -0.75 4.32 4.59 2k6pA5 LYS 67 HB2 -0.04 -0.02 0.11 -0.04 1.87 1.88 2k6pA5 LYS 67 HB3 -0.03 0.02 -0.01 -0.04 1.79 1.72 2k6pA5 LYS 67 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.39 2k6pA5 LYS 67 HG3 -0.04 0.04 -0.17 -0.04 1.46 1.25 2k6pA5 LYS 67 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 2k6pA5 LYS 67 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2k6pA5 LYS 67 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2k6pA5 LYS 67 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.93 2k6pA5 ASN 68 H -0.06 -0.03 0.06 -0.55 8.53 7.95 2k6pA5 ASN 68 HA -0.05 0.33 0.69 -0.75 4.76 4.97 2k6pA5 ASN 68 HB2 -0.03 -0.12 -0.25 -0.04 2.88 2.44 2k6pA5 ASN 68 HB3 -0.03 -0.03 -0.04 -0.04 2.79 2.66 2k6pA5 ASN 68 HD21 -0.02 0.01 -0.15 -0.04 7.03 6.82 2k6pA5 ASN 68 HD22 -0.01 -0.03 -0.05 -0.04 7.74 7.61 2k6pA5 VAL 69 H -0.06 0.72 0.29 -0.55 8.24 8.65 2k6pA5 VAL 69 HA -0.01 0.04 0.67 -0.75 4.13 4.08 2k6pA5 VAL 69 HB -0.01 0.08 0.22 -0.04 2.12 2.37 2k6pA5 VAL 69 HG13 0.11 -0.02 -0.13 -0.04 0.97 0.89 2k6pA5 VAL 69 HG23 -0.07 -0.01 -0.01 -0.04 0.95 0.82 2k6pA5 PRO 70 HA -0.02 0.13 0.31 -0.51 4.44 4.36 2k6pA5 PRO 70 HB2 -0.02 -0.12 0.11 -0.04 2.28 2.22 2k6pA5 PRO 70 HB3 -0.01 0.11 0.14 -0.04 2.02 2.22 2k6pA5 PRO 70 HG2 -0.00 -0.25 0.05 -0.04 2.03 1.79 2k6pA5 PRO 70 HG3 0.00 0.11 0.10 -0.04 2.03 2.20 2k6pA5 PRO 70 HD2 0.03 0.08 0.22 -0.04 3.68 3.97 2k6pA5 PRO 70 HD3 0.00 0.23 0.24 -0.04 3.65 4.08 2k6pA5 ARG 71 H -0.02 0.14 0.10 -0.55 8.46 8.12 2k6pA5 ARG 71 HA -0.07 0.33 0.76 -0.75 4.34 4.61 2k6pA5 ARG 71 HB2 -0.02 -0.04 0.13 -0.04 1.90 1.92 2k6pA5 ARG 71 HB3 -0.02 0.00 0.22 -0.04 1.80 1.96 2k6pA5 ARG 71 HG2 -0.03 0.13 0.04 -0.04 1.67 1.77 2k6pA5 ARG 71 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 2k6pA5 ARG 71 HD2 -0.00 -0.01 0.05 -0.04 3.22 3.22 2k6pA5 ARG 71 HD3 -0.01 -0.04 0.13 -0.04 3.22 3.25 2k6pA5 LYS 72 H -0.06 -0.02 -0.57 -0.55 8.42 7.22 2k6pA5 LYS 72 HA -0.05 0.27 0.82 -0.75 4.32 4.61 2k6pA5 LYS 72 HB2 -0.02 -0.09 -0.07 -0.04 1.87 1.65 2k6pA5 LYS 72 HB3 -0.02 0.03 -0.08 -0.04 1.79 1.68 2k6pA5 LYS 72 HG2 -0.01 0.12 -0.04 -0.04 1.46 1.48 2k6pA5 LYS 72 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.37 2k6pA5 LYS 72 HD2 -0.01 0.01 0.14 -0.04 1.69 1.80 2k6pA5 LYS 72 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 2k6pA5 LYS 72 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2k6pA5 LYS 72 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.87 2k6pA5 ASP 73 H -0.05 0.04 -0.01 -0.55 8.40 7.84 2k6pA5 ASP 73 HA -0.09 0.23 0.74 -0.75 4.63 4.76 2k6pA5 ASP 73 HB2 -0.01 0.01 0.12 -0.04 2.71 2.79 2k6pA5 ASP 73 HB3 -0.09 0.01 0.22 -0.04 2.70 2.80 2k6pA5 THR 74 H -0.18 0.17 -0.70 -0.55 8.28 7.02 2k6pA5 THR 74 HA -0.01 0.11 0.74 -0.75 4.39 4.48 2k6pA5 THR 74 HB -0.09 0.30 0.07 -0.04 4.32 4.57 2k6pA5 THR 74 HG23 -0.41 -0.04 -0.11 -0.04 1.22 0.62 2k6pA5 HIS 75 H -0.09 0.08 -0.59 -0.55 8.41 7.26 2k6pA5 HIS 75 HA 0.02 0.27 0.76 -0.75 4.63 4.92 2k6pA5 HIS 75 HB2 -0.02 0.01 -0.03 -0.04 3.26 3.18 2k6pA5 HIS 75 HB3 -0.00 0.02 0.19 -0.04 3.20 3.37 2k6pA5 HIS 75 HD2 0.00 0.00 -0.06 -0.04 6.97 6.87 2k6pA5 HIS 75 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.70 2k6pA5 LEU 76 H -0.19 0.09 0.01 -0.55 8.37 7.73 2k6pA5 LEU 76 HA -0.07 0.29 0.89 -0.75 4.35 4.70 2k6pA5 LEU 76 HB2 -0.44 0.00 0.04 -0.04 1.64 1.20 2k6pA5 LEU 76 HB3 -0.34 0.02 0.05 -0.04 1.64 1.33 2k6pA5 LEU 76 HG -0.07 0.05 -0.19 -0.04 1.64 1.39 2k6pA5 LEU 76 HD13 -0.11 -0.00 -0.02 -0.04 0.93 0.76 2k6pA5 LEU 76 HD23 -0.06 0.01 0.04 -0.04 0.89 0.84 2k6pA5 TYR 77 H -0.05 -0.02 0.04 -0.55 8.29 7.71 2k6pA5 TYR 77 HA 0.09 0.19 0.89 -0.75 4.56 4.96 2k6pA5 TYR 77 HB2 0.01 0.03 0.02 -0.04 3.06 3.08 2k6pA5 TYR 77 HB3 0.05 0.12 0.13 -0.04 2.98 3.24 2k6pA5 TYR 77 HD2 -0.03 0.02 -0.04 -0.04 7.15 7.06 2k6pA5 TYR 77 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.77 2k6pA5 ILE 78 H 0.19 0.07 -0.05 -0.55 8.25 7.91 2k6pA5 ILE 78 HA 0.19 0.36 0.76 -0.75 4.18 4.74 2k6pA5 ILE 78 HB 0.44 0.02 -0.27 -0.04 1.89 2.04 2k6pA5 ILE 78 HG12 0.19 0.01 -0.27 -0.04 1.49 1.38 2k6pA5 ILE 78 HG13 0.16 0.02 -0.15 -0.04 1.21 1.19 2k6pA5 ILE 78 HG23 0.21 0.01 -0.14 -0.04 0.93 0.97 2k6pA5 ILE 78 HD13 -0.07 -0.01 -0.20 -0.04 0.88 0.56 2k6pA5 ALA 79 H 0.17 0.36 0.22 -0.55 8.40 8.60 2k6pA5 ALA 79 HA 0.15 0.19 0.71 -0.75 4.34 4.64 2k6pA5 ALA 79 HB3 0.05 0.01 -0.10 -0.04 1.41 1.33 2k6pA5 PRO 80 HA -0.49 -0.05 0.34 -0.51 4.44 3.73 2k6pA5 PRO 80 HB2 -0.12 0.05 0.09 -0.04 2.28 2.26 2k6pA5 PRO 80 HB3 -0.33 0.00 0.04 -0.04 2.02 1.68 2k6pA5 PRO 80 HG2 -0.01 0.06 0.08 -0.04 2.03 2.12 2k6pA5 PRO 80 HG3 0.18 0.03 0.04 -0.04 2.03 2.25 2k6pA5 PRO 80 HD2 0.02 0.14 0.20 -0.04 3.68 4.01 2k6pA5 PRO 80 HD3 0.19 0.16 0.17 -0.04 3.65 4.12 2k6pA5 LYS 81 H -0.24 0.35 0.24 -0.55 8.42 8.21 2k6pA5 LYS 81 HA -0.07 0.17 0.87 -0.75 4.32 4.54 2k6pA5 LYS 81 HB2 -0.02 0.04 -0.12 -0.04 1.87 1.73 2k6pA5 LYS 81 HB3 -0.04 0.03 0.12 -0.04 1.79 1.86 2k6pA5 LYS 81 HG2 -0.03 -0.02 -0.03 -0.04 1.46 1.34 2k6pA5 LYS 81 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.40 2k6pA5 LYS 81 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.57 2k6pA5 LYS 81 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 2k6pA5 LYS 81 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 2k6pA5 LYS 81 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 2k6pA5 THR 82 H -0.13 0.26 -0.01 -0.55 8.28 7.85 2k6pA5 THR 82 HA -0.08 0.16 0.84 -0.75 4.39 4.55 2k6pA5 THR 82 HB -0.14 0.06 0.01 -0.04 4.32 4.21 2k6pA5 THR 82 HG23 -0.09 0.00 0.20 -0.04 1.22 1.28 2k6pA5 LYS 83 H -0.06 0.10 0.12 -0.55 8.42 8.02 2k6pA5 LYS 83 HA -0.06 0.17 0.54 -0.75 4.32 4.22 2k6pA5 LYS 83 HB2 -0.04 -0.03 -0.01 -0.04 1.87 1.75 2k6pA5 LYS 83 HB3 -0.04 0.01 0.18 -0.04 1.79 1.91 2k6pA5 LYS 83 HG2 -0.05 0.14 0.07 -0.04 1.46 1.58 2k6pA5 LYS 83 HG3 -0.05 -0.11 -0.70 -0.04 1.46 0.56 2k6pA5 LYS 83 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 2k6pA5 LYS 83 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.58 2k6pA5 LYS 83 HE2 -0.02 0.00 -0.06 -0.04 2.99 2.87 2k6pA5 LYS 83 HE3 -0.03 0.00 -0.15 -0.04 2.99 2.77 2k6pA5 GLU 84 H -0.06 0.04 0.06 -0.55 8.60 8.08 2k6pA5 GLU 84 HA -0.04 0.15 0.33 -0.75 4.29 3.99 2k6pA5 GLU 84 HB2 -0.06 0.01 0.16 -0.04 2.09 2.16 2k6pA5 GLU 84 HB3 -0.05 0.05 0.11 -0.04 1.99 2.06 2k6pA5 GLU 84 HG2 -0.04 0.04 0.06 -0.04 2.34 2.36 2k6pA5 GLU 84 HG3 -0.04 -0.03 0.03 -0.04 2.34 2.25