============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 4 0.840 39.089 78.520 11.598 -99.200 -91.000 PHE 5 1.000 32.480 71.951 9.168 -99.200 -91.000 HIS 18 0.900 36.321 80.600 9.559 -99.200 -91.000 TYR 34 0.840 18.255 91.549 17.581 -99.200 -91.000 HIS 52 0.900 19.404 100.684 17.816 -99.200 -91.000 HIS 60 0.900 26.798 95.644 13.265 -99.200 -91.000 TRP 66 1.040 37.609 92.764 3.600 -99.200 -91.000 TRP6 66 1.020 38.012 90.425 3.653 -99.200 -91.000 PHE 74 1.000 29.803 85.970 -2.520 -99.200 -91.000 TYR 81 0.840 21.617 86.142 -10.555 -99.200 -91.000 PHE 83 1.000 22.096 97.545 -4.992 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k6cG1 ASN 3 HA -0.01 -0.10 0.24 -0.75 4.76 4.13 3k6cG1 ASN 3 HB2 -0.06 -0.05 -0.02 -0.04 2.88 2.70 3k6cG1 ASN 3 HB3 -0.04 0.02 0.05 -0.04 2.79 2.78 3k6cG1 ASN 3 HD21 0.07 0.04 -0.01 -0.04 7.03 7.08 3k6cG1 ASN 3 HD22 0.06 -0.03 -0.05 -0.04 7.74 7.68 3k6cG1 ASP 4 H 0.05 0.12 0.09 -0.55 8.40 8.11 3k6cG1 ASP 4 HA 0.08 0.17 0.31 -0.75 4.63 4.43 3k6cG1 ASP 4 HB2 0.33 0.02 0.10 -0.04 2.71 3.13 3k6cG1 ASP 4 HB3 0.16 0.04 0.10 -0.04 2.70 2.97 3k6cG1 GLY 5 H 0.09 0.11 -0.62 -0.55 8.43 7.46 3k6cG1 GLY 5 HA2 0.31 0.01 0.20 -0.51 4.01 4.02 3k6cG1 GLY 5 HA3 0.20 0.14 0.56 -0.51 4.01 4.40 3k6cG1 TYR 6 H 0.15 -0.00 -0.45 -0.55 8.29 7.44 3k6cG1 TYR 6 HA -0.09 0.16 0.80 -0.75 4.56 4.68 3k6cG1 TYR 6 HB2 -0.02 -0.09 0.09 -0.04 3.06 2.99 3k6cG1 TYR 6 HB3 -0.04 0.10 -0.04 -0.04 2.98 2.96 3k6cG1 TYR 6 HD2 -0.08 -0.04 -0.01 -0.04 7.15 6.97 3k6cG1 TYR 6 HE2 0.03 0.01 -0.02 -0.04 6.85 6.84 3k6cG1 PHE 7 H 0.34 0.23 0.04 -0.55 8.34 8.40 3k6cG1 PHE 7 HA 0.03 0.17 0.65 -0.75 4.62 4.72 3k6cG1 PHE 7 HB2 0.01 0.03 0.02 -0.04 3.15 3.17 3k6cG1 PHE 7 HB3 0.01 0.01 0.06 -0.04 3.06 3.11 3k6cG1 PHE 7 HD2 0.01 -0.01 -0.28 -0.04 7.28 6.96 3k6cG1 PHE 7 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.26 3k6cG1 PHE 7 HZ 0.01 0.01 -0.05 -0.04 7.32 7.25 3k6cG1 GLU 8 H 0.16 0.11 -0.14 -0.55 8.60 8.18 3k6cG1 GLU 8 HA 0.06 0.20 0.66 -0.75 4.29 4.46 3k6cG1 GLU 8 HB2 0.08 -0.04 -0.05 -0.04 2.09 2.04 3k6cG1 GLU 8 HB3 0.04 0.08 -0.06 -0.04 1.99 2.00 3k6cG1 GLU 8 HG2 0.09 -0.06 -0.29 -0.04 2.34 2.04 3k6cG1 GLU 8 HG3 0.05 0.00 -0.06 -0.04 2.34 2.29 3k6cG1 PRO 9 HA -0.07 0.05 0.32 -0.51 4.44 4.24 3k6cG1 PRO 9 HB2 -0.03 -0.06 0.03 -0.04 2.28 2.18 3k6cG1 PRO 9 HB3 -0.04 0.03 0.09 -0.04 2.02 2.06 3k6cG1 PRO 9 HG2 -0.01 0.06 0.06 -0.04 2.03 2.09 3k6cG1 PRO 9 HG3 -0.02 0.07 0.05 -0.04 2.03 2.09 3k6cG1 PRO 9 HD2 0.01 0.11 0.14 -0.04 3.68 3.89 3k6cG1 PRO 9 HD3 0.01 0.19 0.13 -0.04 3.65 3.93 3k6cG1 THR 10 H -0.19 0.13 0.19 -0.55 8.28 7.85 3k6cG1 THR 10 HA -0.25 0.14 0.35 -0.75 4.39 3.87 3k6cG1 THR 10 HB -0.30 0.06 0.05 -0.04 4.32 4.09 3k6cG1 THR 10 HG23 -0.98 0.01 0.07 -0.04 1.22 0.29 3k6cG1 GLN 11 H -0.08 0.02 -0.20 -0.55 8.47 7.66 3k6cG1 GLN 11 HA -0.04 0.10 0.29 -0.75 4.36 3.96 3k6cG1 GLN 11 HB2 -0.04 -0.03 0.08 -0.04 2.15 2.11 3k6cG1 GLN 11 HB3 -0.03 -0.00 -0.02 -0.04 2.02 1.93 3k6cG1 GLN 11 HG2 -0.02 0.03 0.04 -0.04 2.40 2.41 3k6cG1 GLN 11 HG3 -0.02 0.00 0.06 -0.04 2.39 2.39 3k6cG1 GLN 11 HE21 -0.01 -0.00 -0.00 -0.04 6.97 6.91 3k6cG1 GLN 11 HE22 -0.01 0.01 0.01 -0.04 7.69 7.65 3k6cG1 GLU 12 H -0.03 0.36 -0.66 -0.55 8.60 7.72 3k6cG1 GLU 12 HA -0.00 0.14 0.70 -0.75 4.29 4.37 3k6cG1 GLU 12 HB2 0.00 0.10 -0.01 -0.04 2.09 2.14 3k6cG1 GLU 12 HB3 0.01 -0.03 0.13 -0.04 1.99 2.05 3k6cG1 GLU 12 HG2 -0.00 0.02 -0.09 -0.04 2.34 2.23 3k6cG1 GLU 12 HG3 -0.01 -0.11 -0.11 -0.04 2.34 2.07 3k6cG1 LEU 13 H -0.01 0.67 -0.22 -0.55 8.37 8.26 3k6cG1 LEU 13 HA 0.03 0.08 0.95 -0.75 4.35 4.66 3k6cG1 LEU 13 HB2 0.04 0.07 0.04 -0.04 1.64 1.75 3k6cG1 LEU 13 HB3 0.07 -0.08 -0.00 -0.04 1.64 1.59 3k6cG1 LEU 13 HG 0.02 0.03 -0.32 -0.04 1.64 1.33 3k6cG1 LEU 13 HD13 0.08 -0.03 -0.12 -0.04 0.93 0.83 3k6cG1 LEU 13 HD23 0.05 0.00 -0.09 -0.04 0.89 0.81 3k6cG1 SER 14 H 0.04 0.08 0.14 -0.55 8.46 8.17 3k6cG1 SER 14 HA 0.03 0.16 0.41 -0.75 4.49 4.34 3k6cG1 SER 14 HB2 0.04 0.02 0.17 -0.04 3.95 4.14 3k6cG1 SER 14 HB3 0.04 0.11 0.16 -0.04 3.93 4.19 3k6cG1 ASP 15 H 0.04 0.17 0.18 -0.55 8.40 8.24 3k6cG1 ASP 15 HA 0.07 0.15 0.46 -0.75 4.63 4.56 3k6cG1 ASP 15 HB2 0.05 -0.05 0.17 -0.04 2.71 2.85 3k6cG1 ASP 15 HB3 0.06 0.05 0.02 -0.04 2.70 2.80 3k6cG1 GLU 16 H 0.07 0.06 -0.09 -0.55 8.60 8.09 3k6cG1 GLU 16 HA 0.13 0.11 0.43 -0.75 4.29 4.21 3k6cG1 GLU 16 HB2 0.07 0.01 0.12 -0.04 2.09 2.25 3k6cG1 GLU 16 HB3 0.07 -0.09 0.11 -0.04 1.99 2.04 3k6cG1 GLU 16 HG2 0.08 0.05 -0.15 -0.04 2.34 2.28 3k6cG1 GLU 16 HG3 0.09 0.04 0.04 -0.04 2.34 2.47 3k6cG1 THR 17 H 0.09 -0.01 -0.16 -0.55 8.28 7.65 3k6cG1 THR 17 HA 0.11 0.06 0.34 -0.75 4.39 4.14 3k6cG1 THR 17 HB 0.09 0.05 0.09 -0.04 4.32 4.50 3k6cG1 THR 17 HG23 0.09 0.02 -0.05 -0.04 1.22 1.24 3k6cG1 ARG 18 H 0.13 0.30 -0.51 -0.55 8.46 7.82 3k6cG1 ARG 18 HA 0.28 0.04 0.48 -0.75 4.34 4.38 3k6cG1 ARG 18 HB2 0.13 0.03 0.12 -0.04 1.90 2.13 3k6cG1 ARG 18 HB3 0.21 -0.07 0.01 -0.04 1.80 1.90 3k6cG1 ARG 18 HG2 0.37 -0.05 -0.02 -0.04 1.67 1.92 3k6cG1 ARG 18 HG3 0.14 0.02 -0.13 -0.04 1.67 1.65 3k6cG1 ARG 18 HD2 -0.03 0.10 0.00 -0.04 3.22 3.25 3k6cG1 ARG 18 HD3 0.04 -0.02 -0.10 -0.04 3.22 3.10 3k6cG1 ASP 19 H 0.15 0.54 -0.01 -0.55 8.40 8.53 3k6cG1 ASP 19 HA 0.03 -0.01 0.43 -0.75 4.63 4.33 3k6cG1 ASP 19 HB2 0.23 0.10 0.22 -0.04 2.71 3.22 3k6cG1 ASP 19 HB3 0.19 -0.06 0.14 -0.04 2.70 2.94 3k6cG1 HIS 21 HA 0.00 -0.14 0.38 -0.75 4.63 4.12 3k6cG1 HIS 21 HB2 -0.01 -0.03 0.14 -0.04 3.26 3.33 3k6cG1 HIS 21 HB3 0.02 0.11 0.18 -0.04 3.20 3.47 3k6cG1 HIS 21 HD2 -0.12 -0.06 0.06 -0.04 6.97 6.81 3k6cG1 HIS 21 HE1 -0.93 0.08 -0.07 -0.04 7.75 6.79 3k6cG1 ARG 22 H -0.00 0.64 -0.85 -0.55 8.46 7.69 3k6cG1 ARG 22 HA -0.31 -0.04 0.48 -0.75 4.34 3.71 3k6cG1 ARG 22 HB2 -0.14 0.22 0.22 -0.04 1.90 2.17 3k6cG1 ARG 22 HB3 -0.16 -0.10 0.06 -0.04 1.80 1.55 3k6cG1 ARG 22 HG2 -0.04 -0.10 0.05 -0.04 1.67 1.55 3k6cG1 ARG 22 HG3 0.05 0.37 0.11 -0.04 1.67 2.16 3k6cG1 ARG 22 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 3k6cG1 ARG 22 HD3 -0.06 -0.06 0.01 -0.04 3.22 3.07 3k6cG1 ALA 23 H -0.07 0.50 0.23 -0.55 8.40 8.51 3k6cG1 ALA 23 HA -0.17 0.07 0.47 -0.75 4.34 3.95 3k6cG1 ALA 23 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 3k6cG1 ILE 24 H 0.02 0.18 -0.07 -0.55 8.25 7.84 3k6cG1 ILE 24 HA 0.02 0.04 0.48 -0.75 4.18 3.96 3k6cG1 ILE 24 HB 0.04 0.10 0.18 -0.04 1.89 2.16 3k6cG1 ILE 24 HG12 0.10 -0.02 0.02 -0.04 1.49 1.55 3k6cG1 ILE 24 HG13 0.11 0.00 0.02 -0.04 1.21 1.31 3k6cG1 ILE 24 HG23 0.05 -0.00 -0.08 -0.04 0.93 0.85 3k6cG1 ILE 24 HD13 0.14 0.01 0.02 -0.04 0.88 1.01 3k6cG1 ILE 25 H -0.19 0.72 -0.02 -0.55 8.25 8.22 3k6cG1 ILE 25 HA -0.06 -0.03 0.31 -0.75 4.18 3.65 3k6cG1 ILE 25 HB -0.33 0.05 0.13 -0.04 1.89 1.70 3k6cG1 ILE 25 HG12 -0.07 -0.04 -0.06 -0.04 1.49 1.28 3k6cG1 ILE 25 HG13 -0.03 -0.07 0.06 -0.04 1.21 1.12 3k6cG1 ILE 25 HG23 -0.33 0.05 -0.04 -0.04 0.93 0.56 3k6cG1 ILE 25 HD13 0.00 0.00 -0.06 -0.04 0.88 0.79 3k6cG1 SER 26 H -0.14 0.47 -0.23 -0.55 8.46 8.01 3k6cG1 SER 26 HA -0.06 -0.03 0.61 -0.75 4.49 4.26 3k6cG1 SER 26 HB2 -0.11 0.13 0.22 -0.04 3.95 4.16 3k6cG1 SER 26 HB3 -0.08 -0.08 0.08 -0.04 3.93 3.80 3k6cG1 LEU 27 H -0.04 0.53 -0.19 -0.55 8.37 8.12 3k6cG1 LEU 27 HA -0.00 0.00 0.47 -0.75 4.35 4.07 3k6cG1 LEU 27 HB2 -0.01 0.08 0.12 -0.04 1.64 1.79 3k6cG1 LEU 27 HB3 -0.00 0.10 0.27 -0.04 1.64 1.97 3k6cG1 LEU 27 HG 0.01 -0.05 -0.15 -0.04 1.64 1.41 3k6cG1 LEU 27 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 3k6cG1 LEU 27 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 3k6cG1 ARG 28 H -0.01 0.72 0.07 -0.55 8.46 8.69 3k6cG1 ARG 28 HA 0.01 -0.05 0.39 -0.75 4.34 3.93 3k6cG1 ARG 28 HB2 -0.01 0.13 0.17 -0.04 1.90 2.15 3k6cG1 ARG 28 HB3 0.00 -0.05 0.02 -0.04 1.80 1.73 3k6cG1 ARG 28 HG2 0.01 -0.06 0.04 -0.04 1.67 1.63 3k6cG1 ARG 28 HG3 0.01 0.06 0.06 -0.04 1.67 1.77 3k6cG1 ARG 28 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.13 3k6cG1 ARG 28 HD3 0.01 0.01 -0.07 -0.04 3.22 3.13 3k6cG1 GLU 29 H -0.02 0.57 -0.29 -0.55 8.60 8.32 3k6cG1 GLU 29 HA -0.01 -0.04 0.45 -0.75 4.29 3.94 3k6cG1 GLU 29 HB2 -0.02 0.19 0.19 -0.04 2.09 2.41 3k6cG1 GLU 29 HB3 -0.01 -0.09 0.01 -0.04 1.99 1.87 3k6cG1 GLU 29 HG2 -0.01 -0.08 0.03 -0.04 2.34 2.24 3k6cG1 GLU 29 HG3 -0.02 0.03 0.06 -0.04 2.34 2.36 3k6cG1 GLU 30 H 0.01 0.58 -0.01 -0.55 8.60 8.63 3k6cG1 GLU 30 HA 0.04 -0.02 0.56 -0.75 4.29 4.13 3k6cG1 GLU 30 HB2 0.04 0.06 0.19 -0.04 2.09 2.34 3k6cG1 GLU 30 HB3 0.06 0.02 0.06 -0.04 1.99 2.09 3k6cG1 GLU 30 HG2 0.04 0.17 0.08 -0.04 2.34 2.59 3k6cG1 GLU 30 HG3 0.08 0.05 -0.14 -0.04 2.34 2.29 3k6cG1 LEU 31 H 0.01 0.53 0.08 -0.55 8.37 8.44 3k6cG1 LEU 31 HA 0.01 -0.02 0.51 -0.75 4.35 4.09 3k6cG1 LEU 31 HB2 0.01 0.25 0.12 -0.04 1.64 1.97 3k6cG1 LEU 31 HB3 0.01 -0.05 -0.04 -0.04 1.64 1.51 3k6cG1 LEU 31 HG 0.01 -0.05 0.04 -0.04 1.64 1.59 3k6cG1 LEU 31 HD13 0.01 0.03 0.02 -0.04 0.93 0.95 3k6cG1 LEU 31 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.76 3k6cG1 GLU 32 H -0.00 0.41 -0.43 -0.55 8.60 8.03 3k6cG1 GLU 32 HA -0.01 0.00 0.38 -0.75 4.29 3.91 3k6cG1 GLU 32 HB2 -0.01 0.12 0.10 -0.04 2.09 2.26 3k6cG1 GLU 32 HB3 -0.02 0.14 0.16 -0.04 1.99 2.23 3k6cG1 GLU 32 HG2 -0.04 -0.06 -0.11 -0.04 2.34 2.09 3k6cG1 GLU 32 HG3 -0.02 -0.05 0.06 -0.04 2.34 2.29 3k6cG1 ALA 33 H -0.01 0.50 -0.05 -0.55 8.40 8.29 3k6cG1 ALA 33 HA -0.16 -0.04 0.41 -0.75 4.34 3.79 3k6cG1 ALA 33 HB3 0.00 0.05 0.17 -0.04 1.41 1.59 3k6cG1 VAL 34 H 0.03 0.55 -0.22 -0.55 8.24 8.05 3k6cG1 VAL 34 HA 0.12 -0.00 0.50 -0.75 4.13 4.00 3k6cG1 VAL 34 HB 0.02 0.16 0.18 -0.04 2.12 2.43 3k6cG1 VAL 34 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 3k6cG1 VAL 34 HG23 0.02 0.07 -0.04 -0.04 0.95 0.96 3k6cG1 ASP 35 H 0.01 0.55 -0.05 -0.55 8.40 8.36 3k6cG1 ASP 35 HA 0.01 -0.02 0.42 -0.75 4.63 4.28 3k6cG1 ASP 35 HB2 0.00 0.08 0.18 -0.04 2.71 2.93 3k6cG1 ASP 35 HB3 -0.01 0.11 0.22 -0.04 2.70 2.97 3k6cG1 LEU 36 H -0.04 0.95 -0.02 -0.55 8.37 8.72 3k6cG1 LEU 36 HA -0.04 -0.03 0.39 -0.75 4.35 3.92 3k6cG1 LEU 36 HB2 -0.18 0.05 0.18 -0.04 1.64 1.64 3k6cG1 LEU 36 HB3 -0.16 -0.07 0.04 -0.04 1.64 1.41 3k6cG1 LEU 36 HG -0.06 0.24 0.06 -0.04 1.64 1.84 3k6cG1 LEU 36 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.73 3k6cG1 LEU 36 HD23 -0.04 -0.03 -0.01 -0.04 0.89 0.77 3k6cG1 TYR 37 H -0.03 0.84 -0.01 -0.55 8.29 8.55 3k6cG1 TYR 37 HA -0.01 -0.08 0.34 -0.75 4.56 4.06 3k6cG1 TYR 37 HB2 -0.02 0.20 0.26 -0.04 3.06 3.46 3k6cG1 TYR 37 HB3 -0.02 -0.01 -0.01 -0.04 2.98 2.90 3k6cG1 TYR 37 HD2 -0.02 -0.03 -0.06 -0.04 7.15 7.00 3k6cG1 TYR 37 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.72 3k6cG1 ASN 38 H 0.11 0.85 -0.03 -0.55 8.53 8.91 3k6cG1 ASN 38 HA 0.05 -0.05 0.55 -0.75 4.76 4.56 3k6cG1 ASN 38 HB2 0.04 0.28 0.28 -0.04 2.88 3.44 3k6cG1 ASN 38 HB3 0.02 -0.02 0.03 -0.04 2.79 2.78 3k6cG1 ASN 38 HD21 0.01 -0.03 0.00 -0.04 7.03 6.97 3k6cG1 ASN 38 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.67 3k6cG1 GLN 39 H 0.02 0.67 -0.06 -0.55 8.47 8.56 3k6cG1 GLN 39 HA 0.01 -0.03 0.38 -0.75 4.36 3.97 3k6cG1 GLN 39 HB2 -0.00 0.14 0.18 -0.04 2.15 2.43 3k6cG1 GLN 39 HB3 0.00 -0.09 0.05 -0.04 2.02 1.94 3k6cG1 GLN 39 HG2 0.00 -0.07 0.03 -0.04 2.40 2.33 3k6cG1 GLN 39 HG3 0.00 0.19 0.07 -0.04 2.39 2.62 3k6cG1 GLN 39 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.83 3k6cG1 GLN 39 HE22 -0.00 0.01 -0.07 -0.04 7.69 7.59 3k6cG1 ARG 40 H 0.04 0.54 -0.15 -0.55 8.46 8.35 3k6cG1 ARG 40 HA 0.03 0.01 0.44 -0.75 4.34 4.06 3k6cG1 ARG 40 HB2 0.10 0.07 0.12 -0.04 1.90 2.15 3k6cG1 ARG 40 HB3 0.08 -0.09 -0.05 -0.04 1.80 1.70 3k6cG1 ARG 40 HG2 0.01 -0.06 -0.02 -0.04 1.67 1.57 3k6cG1 ARG 40 HG3 -0.00 0.03 -0.04 -0.04 1.67 1.62 3k6cG1 ARG 40 HD2 -0.06 0.01 -0.14 -0.04 3.22 2.99 3k6cG1 ARG 40 HD3 -0.00 -0.06 -0.05 -0.04 3.22 3.07 3k6cG1 VAL 41 H 0.07 0.90 0.05 -0.55 8.24 8.71 3k6cG1 VAL 41 HA 0.04 -0.07 0.52 -0.75 4.13 3.86 3k6cG1 VAL 41 HB 0.04 0.16 0.23 -0.04 2.12 2.50 3k6cG1 VAL 41 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.76 3k6cG1 VAL 41 HG23 0.03 0.02 -0.02 -0.04 0.95 0.93 3k6cG1 ASN 42 H 0.02 0.51 -0.10 -0.55 8.53 8.41 3k6cG1 ASN 42 HA 0.01 -0.01 0.39 -0.75 4.76 4.40 3k6cG1 ASN 42 HB2 0.01 0.02 0.12 -0.04 2.88 3.00 3k6cG1 ASN 42 HB3 0.01 0.12 0.09 -0.04 2.79 2.97 3k6cG1 ASN 42 HD21 0.01 -0.05 -0.01 -0.04 7.03 6.93 3k6cG1 ASN 42 HD22 0.01 0.00 -0.00 -0.04 7.74 7.71 3k6cG1 ALA 43 H 0.02 0.36 -0.25 -0.55 8.40 7.98 3k6cG1 ALA 43 HA 0.01 0.06 0.57 -0.75 4.34 4.22 3k6cG1 ALA 43 HB3 0.01 -0.03 0.09 -0.04 1.41 1.43 3k6cG1 CYS 44 H 0.02 0.30 -0.42 -0.55 8.50 7.85 3k6cG1 CYS 44 HA 0.02 -0.12 0.17 -0.75 4.58 3.90 3k6cG1 CYS 44 HB2 0.03 0.27 0.19 -0.04 2.97 3.42 3k6cG1 CYS 44 HB3 0.02 0.04 -0.04 -0.04 2.97 2.95 3k6cG1 LYS 45 H 0.01 -0.07 0.20 -0.55 8.42 8.01 3k6cG1 LYS 45 HA 0.01 0.31 0.94 -0.75 4.32 4.82 3k6cG1 LYS 45 HB2 0.01 -0.03 0.15 -0.04 1.87 1.96 3k6cG1 LYS 45 HB3 0.01 -0.07 0.03 -0.04 1.79 1.71 3k6cG1 LYS 45 HG2 0.00 -0.05 0.03 -0.04 1.46 1.40 3k6cG1 LYS 45 HG3 0.00 -0.03 0.08 -0.04 1.46 1.48 3k6cG1 LYS 45 HD2 0.01 0.27 -0.11 -0.04 1.69 1.81 3k6cG1 LYS 45 HD3 0.01 0.07 -0.14 -0.04 1.68 1.58 3k6cG1 LYS 45 HE2 0.00 -0.08 0.00 -0.04 2.99 2.88 3k6cG1 LYS 45 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 3k6cG1 ASP 46 H 0.01 0.03 0.17 -0.55 8.40 8.06 3k6cG1 ASP 46 HA 0.00 0.10 0.50 -0.75 4.63 4.49 3k6cG1 ASP 46 HB2 0.01 0.10 0.15 -0.04 2.71 2.93 3k6cG1 ASP 46 HB3 0.01 0.00 0.20 -0.04 2.70 2.87 3k6cG1 LYS 47 H 0.00 0.17 0.23 -0.55 8.42 8.28 3k6cG1 LYS 47 HA 0.00 0.19 0.32 -0.75 4.32 4.08 3k6cG1 LYS 47 HB2 -0.00 -0.05 0.14 -0.04 1.87 1.92 3k6cG1 LYS 47 HB3 -0.00 0.03 0.01 -0.04 1.79 1.79 3k6cG1 LYS 47 HG2 0.00 0.11 0.04 -0.04 1.46 1.58 3k6cG1 LYS 47 HG3 0.00 0.01 0.11 -0.04 1.46 1.53 3k6cG1 LYS 47 HD2 0.00 0.05 0.02 -0.04 1.69 1.72 3k6cG1 LYS 47 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.64 3k6cG1 LYS 47 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 3k6cG1 LYS 47 HE3 -0.00 -0.05 0.00 -0.04 2.99 2.90 3k6cG1 GLU 48 H 0.00 0.06 -0.08 -0.55 8.60 8.04 3k6cG1 GLU 48 HA -0.01 0.14 0.47 -0.75 4.29 4.14 3k6cG1 GLU 48 HB2 -0.00 -0.05 0.10 -0.04 2.09 2.10 3k6cG1 GLU 48 HB3 -0.01 0.06 -0.01 -0.04 1.99 2.00 3k6cG1 GLU 48 HG2 -0.01 0.06 0.02 -0.04 2.34 2.37 3k6cG1 GLU 48 HG3 -0.00 -0.05 0.03 -0.04 2.34 2.27 3k6cG1 LEU 49 H 0.01 0.04 -0.12 -0.55 8.37 7.75 3k6cG1 LEU 49 HA 0.01 0.07 0.50 -0.75 4.35 4.17 3k6cG1 LEU 49 HB2 0.01 -0.05 0.12 -0.04 1.64 1.68 3k6cG1 LEU 49 HB3 0.02 0.13 0.09 -0.04 1.64 1.83 3k6cG1 LEU 49 HG 0.04 0.05 -0.09 -0.04 1.64 1.60 3k6cG1 LEU 49 HD13 0.03 -0.00 0.05 -0.04 0.93 0.97 3k6cG1 LEU 49 HD23 0.02 0.00 0.02 -0.04 0.89 0.90 3k6cG1 LYS 50 H 0.01 0.44 -0.27 -0.55 8.42 8.05 3k6cG1 LYS 50 HA 0.02 0.01 0.27 -0.75 4.32 3.87 3k6cG1 LYS 50 HB2 0.01 0.08 -0.01 -0.04 1.87 1.91 3k6cG1 LYS 50 HB3 0.00 0.12 0.12 -0.04 1.79 2.00 3k6cG1 LYS 50 HG2 0.00 -0.03 -0.19 -0.04 1.46 1.21 3k6cG1 LYS 50 HG3 0.01 -0.08 0.00 -0.04 1.46 1.35 3k6cG1 LYS 50 HD2 0.01 0.22 -0.02 -0.04 1.69 1.86 3k6cG1 LYS 50 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.53 3k6cG1 LYS 50 HE2 0.00 -0.06 -0.05 -0.04 2.99 2.84 3k6cG1 LYS 50 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.85 3k6cG1 ALA 51 H -0.00 0.37 -0.23 -0.55 8.40 7.99 3k6cG1 ALA 51 HA -0.01 0.04 0.49 -0.75 4.34 4.11 3k6cG1 ALA 51 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 3k6cG1 ILE 52 H -0.01 0.48 -0.01 -0.55 8.25 8.16 3k6cG1 ILE 52 HA -0.01 -0.00 0.54 -0.75 4.18 3.96 3k6cG1 ILE 52 HB 0.01 0.16 0.22 -0.04 1.89 2.23 3k6cG1 ILE 52 HG12 -0.04 -0.04 0.06 -0.04 1.49 1.43 3k6cG1 ILE 52 HG13 -0.02 0.16 0.16 -0.04 1.21 1.47 3k6cG1 ILE 52 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 3k6cG1 ILE 52 HD13 -0.00 -0.04 -0.03 -0.04 0.88 0.77 3k6cG1 LEU 53 H -0.01 0.61 -0.09 -0.55 8.37 8.33 3k6cG1 LEU 53 HA -0.23 -0.01 0.40 -0.75 4.35 3.75 3k6cG1 LEU 53 HB2 0.02 0.14 0.08 -0.04 1.64 1.84 3k6cG1 LEU 53 HB3 0.12 -0.00 -0.02 -0.04 1.64 1.70 3k6cG1 LEU 53 HG 0.06 0.13 -0.07 -0.04 1.64 1.72 3k6cG1 LEU 53 HD13 0.06 -0.02 -0.24 -0.04 0.93 0.69 3k6cG1 LEU 53 HD23 0.24 -0.02 -0.04 -0.04 0.89 1.03 3k6cG1 ALA 54 H -0.05 0.61 -0.07 -0.55 8.40 8.35 3k6cG1 ALA 54 HA -0.09 0.02 0.57 -0.75 4.34 4.09 3k6cG1 ALA 54 HB3 -0.02 0.02 0.13 -0.04 1.41 1.49 3k6cG1 HIS 55 H 0.01 0.70 -0.06 -0.55 8.41 8.51 3k6cG1 HIS 55 HA -0.09 -0.01 0.49 -0.75 4.63 4.27 3k6cG1 HIS 55 HB2 -0.07 -0.01 0.12 -0.04 3.26 3.27 3k6cG1 HIS 55 HB3 -0.10 0.08 0.25 -0.04 3.20 3.40 3k6cG1 HIS 55 HD2 -0.04 -0.01 0.02 -0.04 6.97 6.89 3k6cG1 HIS 55 HE1 -0.03 -0.01 -0.05 -0.04 7.75 7.62 3k6cG1 ASN 56 H -0.20 0.74 0.05 -0.55 8.53 8.57 3k6cG1 ASN 56 HA -0.34 -0.01 0.50 -0.75 4.76 4.15 3k6cG1 ASN 56 HB2 -1.19 0.11 0.14 -0.04 2.88 1.90 3k6cG1 ASN 56 HB3 -0.34 -0.05 0.03 -0.04 2.79 2.39 3k6cG1 ASN 56 HD21 0.06 -0.06 -0.03 -0.04 7.03 6.96 3k6cG1 ASN 56 HD22 0.09 -0.01 -0.02 -0.04 7.74 7.77 3k6cG1 ARG 57 H -0.50 0.47 -0.30 -0.55 8.46 7.58 3k6cG1 ARG 57 HA -0.06 -0.01 0.33 -0.75 4.34 3.85 3k6cG1 ARG 57 HB2 -0.12 0.04 0.12 -0.04 1.90 1.90 3k6cG1 ARG 57 HB3 -0.15 0.16 0.19 -0.04 1.80 1.97 3k6cG1 ARG 57 HG2 -0.03 -0.04 -0.20 -0.04 1.67 1.36 3k6cG1 ARG 57 HG3 0.06 -0.02 0.10 -0.04 1.67 1.77 3k6cG1 ARG 57 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 3k6cG1 ARG 57 HD3 0.04 -0.01 -0.13 -0.04 3.22 3.08 3k6cG1 ASP 58 H -0.20 0.45 -0.17 -0.55 8.40 7.93 3k6cG1 ASP 58 HA -0.09 0.05 0.55 -0.75 4.63 4.39 3k6cG1 ASP 58 HB2 -0.13 0.07 0.17 -0.04 2.71 2.78 3k6cG1 ASP 58 HB3 -0.07 -0.05 0.07 -0.04 2.70 2.61 3k6cG1 GLU 59 H -0.31 0.45 -0.01 -0.55 8.60 8.19 3k6cG1 GLU 59 HA -0.17 0.02 0.54 -0.75 4.29 3.92 3k6cG1 GLU 59 HB2 -0.37 0.12 0.13 -0.04 2.09 1.93 3k6cG1 GLU 59 HB3 -0.26 -0.05 0.06 -0.04 1.99 1.70 3k6cG1 GLU 59 HG2 -0.14 -0.04 0.05 -0.04 2.34 2.17 3k6cG1 GLU 59 HG3 -0.41 0.11 0.10 -0.04 2.34 2.10 3k6cG1 GLU 60 H -0.27 0.54 -0.19 -0.55 8.60 8.14 3k6cG1 GLU 60 HA -0.51 -0.01 0.52 -0.75 4.29 3.53 3k6cG1 GLU 60 HB2 -0.02 0.08 0.05 -0.04 2.09 2.17 3k6cG1 GLU 60 HB3 -0.01 -0.06 0.12 -0.04 1.99 2.00 3k6cG1 GLU 60 HG2 -0.08 0.55 0.05 -0.04 2.34 2.82 3k6cG1 GLU 60 HG3 0.19 -0.07 -0.06 -0.04 2.34 2.36 3k6cG1 LYS 61 H -0.09 0.48 -0.20 -0.55 8.42 8.05 3k6cG1 LYS 61 HA -0.01 -0.03 0.57 -0.75 4.32 4.09 3k6cG1 LYS 61 HB2 -0.05 0.39 0.23 -0.04 1.87 2.40 3k6cG1 LYS 61 HB3 -0.01 -0.09 0.05 -0.04 1.79 1.70 3k6cG1 LYS 61 HG2 -0.01 -0.08 0.07 -0.04 1.46 1.40 3k6cG1 LYS 61 HG3 -0.03 0.16 0.14 -0.04 1.46 1.69 3k6cG1 LYS 61 HD2 -0.04 -0.02 0.09 -0.04 1.69 1.67 3k6cG1 LYS 61 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.60 3k6cG1 LYS 61 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.89 3k6cG1 LYS 61 HE3 -0.02 0.06 -0.12 -0.04 2.99 2.86 3k6cG1 GLU 62 H -0.08 0.32 -0.22 -0.55 8.60 8.09 3k6cG1 GLU 62 HA 0.03 0.01 0.60 -0.75 4.29 4.18 3k6cG1 GLU 62 HB2 -0.00 -0.03 0.13 -0.04 2.09 2.15 3k6cG1 GLU 62 HB3 0.05 0.11 0.18 -0.04 1.99 2.29 3k6cG1 GLU 62 HG2 0.09 0.02 -0.19 -0.04 2.34 2.22 3k6cG1 GLU 62 HG3 0.04 -0.03 0.05 -0.04 2.34 2.35 3k6cG1 HIS 63 H 0.08 0.56 0.10 -0.55 8.41 8.61 3k6cG1 HIS 63 HA -0.01 -0.00 0.50 -0.75 4.63 4.36 3k6cG1 HIS 63 HB2 -0.01 0.15 0.26 -0.04 3.26 3.62 3k6cG1 HIS 63 HB3 -0.02 -0.03 0.03 -0.04 3.20 3.14 3k6cG1 HIS 63 HD2 -0.02 -0.07 0.01 -0.04 6.97 6.85 3k6cG1 HIS 63 HE1 -0.00 -0.04 -0.03 -0.04 7.75 7.64 3k6cG1 ALA 64 H 0.08 0.68 -0.13 -0.55 8.40 8.48 3k6cG1 ALA 64 HA 0.04 -0.02 0.49 -0.75 4.34 4.10 3k6cG1 ALA 64 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 3k6cG1 ALA 65 H 0.04 0.46 -0.18 -0.55 8.40 8.17 3k6cG1 ALA 65 HA 0.03 -0.07 0.16 -0.75 4.34 3.70 3k6cG1 ALA 65 HB3 0.04 0.02 0.17 -0.04 1.41 1.59 3k6cG1 LEU 67 HA 0.06 -0.12 0.37 -0.75 4.35 3.90 3k6cG1 LEU 67 HB2 0.01 0.24 0.22 -0.04 1.64 2.07 3k6cG1 LEU 67 HB3 0.01 -0.07 0.01 -0.04 1.64 1.55 3k6cG1 LEU 67 HG -0.04 0.10 0.14 -0.04 1.64 1.80 3k6cG1 LEU 67 HD13 -0.03 -0.02 -0.21 -0.04 0.93 0.63 3k6cG1 LEU 67 HD23 -0.12 -0.02 0.10 -0.04 0.89 0.80 3k6cG1 LEU 68 H 0.02 0.49 -0.67 -0.55 8.37 7.66 3k6cG1 LEU 68 HA -0.10 -0.00 0.40 -0.75 4.35 3.89 3k6cG1 LEU 68 HB2 -0.07 -0.01 0.00 -0.04 1.64 1.52 3k6cG1 LEU 68 HB3 -0.02 0.13 0.05 -0.04 1.64 1.76 3k6cG1 LEU 68 HG -0.09 -0.02 -0.13 -0.04 1.64 1.36 3k6cG1 LEU 68 HD13 -0.23 -0.02 -0.01 -0.04 0.93 0.63 3k6cG1 LEU 68 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 3k6cG1 GLU 69 H 0.04 0.56 0.30 -0.55 8.60 8.95 3k6cG1 GLU 69 HA -0.00 0.03 0.62 -0.75 4.29 4.19 3k6cG1 GLU 69 HB2 0.04 0.05 0.15 -0.04 2.09 2.28 3k6cG1 GLU 69 HB3 0.07 0.08 0.13 -0.04 1.99 2.22 3k6cG1 GLU 69 HG2 0.05 0.01 -0.03 -0.04 2.34 2.32 3k6cG1 GLU 69 HG3 0.05 -0.02 -0.26 -0.04 2.34 2.07 3k6cG1 TRP 70 H 0.21 0.21 -0.21 -0.55 7.97 7.63 3k6cG1 TRP 70 HA -0.03 -0.01 0.21 -0.75 4.62 4.04 3k6cG1 TRP 70 HB2 -0.03 -0.01 0.07 -0.04 3.23 3.23 3k6cG1 TRP 70 HB3 -0.04 0.15 0.10 -0.04 3.23 3.39 3k6cG1 TRP 70 HD1 -0.01 -0.02 -0.00 -0.04 7.22 7.15 3k6cG1 TRP 70 HE1 -0.01 -0.03 -0.01 -0.04 10.20 10.11 3k6cG1 TRP 70 HE3 -0.04 0.07 -0.27 -0.04 7.59 7.31 3k6cG1 TRP 70 HZ2 0.00 -0.04 0.00 -0.04 7.44 7.37 3k6cG1 TRP 70 HZ3 -0.01 -0.01 -0.10 -0.04 7.13 6.97 3k6cG1 TRP 70 HH2 0.01 -0.05 0.02 -0.04 7.19 7.13 3k6cG1 ILE 71 H 0.16 0.51 -0.27 -0.55 8.25 8.09 3k6cG1 ILE 71 HA -0.12 -0.00 0.37 -0.75 4.18 3.67 3k6cG1 ILE 71 HB -0.28 0.11 0.13 -0.04 1.89 1.81 3k6cG1 ILE 71 HG12 0.20 -0.08 -0.06 -0.04 1.49 1.51 3k6cG1 ILE 71 HG13 0.20 0.31 0.03 -0.04 1.21 1.71 3k6cG1 ILE 71 HG23 -0.31 -0.03 -0.10 -0.04 0.93 0.45 3k6cG1 ILE 71 HD13 -0.05 -0.03 -0.17 -0.04 0.88 0.60 3k6cG1 ARG 72 H -0.16 0.63 -0.11 -0.55 8.46 8.26 3k6cG1 ARG 72 HA -0.08 -0.11 0.33 -0.75 4.34 3.72 3k6cG1 ARG 72 HB2 -0.08 0.16 0.25 -0.04 1.90 2.20 3k6cG1 ARG 72 HB3 -0.06 0.08 0.17 -0.04 1.80 1.95 3k6cG1 ARG 72 HG2 -0.01 -0.07 -0.03 -0.04 1.67 1.52 3k6cG1 ARG 72 HG3 0.01 -0.05 0.04 -0.04 1.67 1.63 3k6cG1 ARG 72 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 3k6cG1 ARG 72 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 3k6cG1 ARG 73 H -0.20 0.51 -0.23 -0.55 8.46 7.99 3k6cG1 ARG 73 HA -0.11 -0.02 0.15 -0.75 4.34 3.60 3k6cG1 ARG 73 HB2 -0.33 0.09 0.00 -0.04 1.90 1.62 3k6cG1 ARG 73 HB3 -0.14 -0.07 0.08 -0.04 1.80 1.63 3k6cG1 ARG 73 HG2 -0.07 -0.06 -0.01 -0.04 1.67 1.50 3k6cG1 ARG 73 HG3 -0.10 0.21 -0.08 -0.04 1.67 1.66 3k6cG1 ARG 73 HD2 -0.04 -0.01 -0.05 -0.04 3.22 3.08 3k6cG1 ARG 73 HD3 -0.05 -0.03 -0.02 -0.04 3.22 3.08 3k6cG1 CYS 74 H -0.36 0.51 -0.49 -0.55 8.50 7.61 3k6cG1 CYS 74 HA -0.20 0.12 0.89 -0.75 4.58 4.63 3k6cG1 CYS 74 HB2 -0.31 -0.10 0.19 -0.04 2.97 2.71 3k6cG1 CYS 74 HB3 -0.52 -0.02 -0.09 -0.04 2.97 2.29 3k6cG1 ASP 75 H -0.11 0.57 -0.14 -0.55 8.40 8.17 3k6cG1 ASP 75 HA -0.01 0.11 0.66 -0.75 4.63 4.63 3k6cG1 ASP 75 HB2 0.00 0.16 -0.11 -0.04 2.71 2.73 3k6cG1 ASP 75 HB3 0.08 -0.03 0.09 -0.04 2.70 2.80 3k6cG1 PRO 76 HA 0.01 0.12 0.47 -0.51 4.44 4.53 3k6cG1 PRO 76 HB2 0.00 0.03 -0.00 -0.04 2.28 2.27 3k6cG1 PRO 76 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 3k6cG1 PRO 76 HG2 0.00 -0.00 0.09 -0.04 2.03 2.08 3k6cG1 PRO 76 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 3k6cG1 PRO 76 HD2 -0.01 0.15 0.12 -0.04 3.68 3.89 3k6cG1 PRO 76 HD3 -0.03 0.19 -0.02 -0.04 3.65 3.75 3k6cG1 ALA 77 H 0.04 0.12 -0.24 -0.55 8.40 7.77 3k6cG1 ALA 77 HA 0.01 0.12 0.39 -0.75 4.34 4.11 3k6cG1 ALA 77 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 3k6cG1 PHE 78 H 0.17 0.10 -0.16 -0.55 8.34 7.89 3k6cG1 PHE 78 HA 0.01 0.07 0.49 -0.75 4.62 4.44 3k6cG1 PHE 78 HB2 -0.01 -0.04 0.08 -0.04 3.15 3.15 3k6cG1 PHE 78 HB3 -0.01 0.11 -0.08 -0.04 3.06 3.05 3k6cG1 PHE 78 HD2 0.02 -0.03 -0.02 -0.04 7.28 7.20 3k6cG1 PHE 78 HE2 0.02 0.00 -0.02 -0.04 7.38 7.33 3k6cG1 PHE 78 HZ 0.01 0.01 -0.02 -0.04 7.32 7.27 3k6cG1 ASP 79 H 0.14 0.68 0.00 -0.55 8.40 8.68 3k6cG1 ASP 79 HA 0.09 0.01 0.41 -0.75 4.63 4.39 3k6cG1 ASP 79 HB2 0.02 0.23 0.13 -0.04 2.71 3.05 3k6cG1 ASP 79 HB3 0.04 0.03 0.16 -0.04 2.70 2.88 3k6cG1 LYS 80 H 0.06 0.47 -0.24 -0.55 8.42 8.16 3k6cG1 LYS 80 HA 0.03 0.01 0.31 -0.75 4.32 3.91 3k6cG1 LYS 80 HB2 0.02 0.06 0.15 -0.04 1.87 2.06 3k6cG1 LYS 80 HB3 0.02 0.13 0.14 -0.04 1.79 2.04 3k6cG1 LYS 80 HG2 0.00 -0.03 -0.08 -0.04 1.46 1.32 3k6cG1 LYS 80 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 3k6cG1 LYS 80 HD2 0.00 -0.04 0.00 -0.04 1.69 1.61 3k6cG1 LYS 80 HD3 0.01 0.06 -0.01 -0.04 1.68 1.70 3k6cG1 LYS 80 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.87 3k6cG1 LYS 80 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3k6cG1 GLU 81 H 0.08 0.32 -0.39 -0.55 8.60 8.06 3k6cG1 GLU 81 HA 0.10 0.02 0.44 -0.75 4.29 4.09 3k6cG1 GLU 81 HB2 0.00 0.20 0.23 -0.04 2.09 2.47 3k6cG1 GLU 81 HB3 0.05 0.02 0.07 -0.04 1.99 2.09 3k6cG1 GLU 81 HG2 -0.05 -0.03 0.02 -0.04 2.34 2.24 3k6cG1 GLU 81 HG3 0.16 -0.02 0.04 -0.04 2.34 2.48 3k6cG1 LEU 82 H 0.19 0.60 0.02 -0.55 8.37 8.63 3k6cG1 LEU 82 HA 0.16 -0.03 0.56 -0.75 4.35 4.29 3k6cG1 LEU 82 HB2 0.13 0.13 0.12 -0.04 1.64 1.99 3k6cG1 LEU 82 HB3 0.12 -0.04 0.02 -0.04 1.64 1.69 3k6cG1 LEU 82 HG 0.37 0.09 0.03 -0.04 1.64 2.09 3k6cG1 LEU 82 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.85 3k6cG1 LEU 82 HD23 0.16 -0.02 -0.01 -0.04 0.89 0.99 3k6cG1 LYS 83 H 0.08 0.49 -0.27 -0.55 8.42 8.16 3k6cG1 LYS 83 HA 0.07 0.03 0.49 -0.75 4.32 4.15 3k6cG1 LYS 83 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 3k6cG1 LYS 83 HB3 0.02 0.24 0.19 -0.04 1.79 2.20 3k6cG1 LYS 83 HG2 0.00 0.02 -0.13 -0.04 1.46 1.32 3k6cG1 LYS 83 HG3 0.03 -0.03 0.03 -0.04 1.46 1.45 3k6cG1 LYS 83 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 3k6cG1 LYS 83 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 3k6cG1 LYS 83 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.92 3k6cG1 LYS 83 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 3k6cG1 ASP 84 H 0.00 0.37 -0.10 -0.55 8.40 8.12 3k6cG1 ASP 84 HA -0.15 -0.02 0.21 -0.75 4.63 3.92 3k6cG1 ASP 84 HB2 -0.10 0.09 0.20 -0.04 2.71 2.85 3k6cG1 ASP 84 HB3 -0.38 0.05 0.11 -0.04 2.70 2.43 3k6cG1 TYR 85 H 0.10 0.18 -0.29 -0.55 8.29 7.74 3k6cG1 TYR 85 HA 0.01 0.17 0.86 -0.75 4.56 4.85 3k6cG1 TYR 85 HB2 0.00 0.02 0.05 -0.04 3.06 3.09 3k6cG1 TYR 85 HB3 -0.01 -0.07 -0.02 -0.04 2.98 2.84 3k6cG1 TYR 85 HD2 -0.00 0.12 0.01 -0.04 7.15 7.23 3k6cG1 TYR 85 HE2 -0.01 -0.05 -0.00 -0.04 6.85 6.75 3k6cG1 LEU 86 H 0.11 0.35 0.05 -0.55 8.37 8.33 3k6cG1 LEU 86 HA -0.09 -0.04 0.46 -0.75 4.35 3.92 3k6cG1 LEU 86 HB2 0.08 0.44 0.24 -0.04 1.64 2.35 3k6cG1 LEU 86 HB3 -0.03 -0.04 -0.04 -0.04 1.64 1.49 3k6cG1 LEU 86 HG -0.36 -0.07 0.07 -0.04 1.64 1.24 3k6cG1 LEU 86 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 3k6cG1 LEU 86 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 3k6cG1 PHE 87 H -0.43 0.03 0.18 -0.55 8.34 7.56 3k6cG1 PHE 87 HA 0.02 -0.04 0.39 -0.75 4.62 4.24 3k6cG1 PHE 87 HB2 0.02 0.16 0.09 -0.04 3.15 3.37 3k6cG1 PHE 87 HB3 0.01 -0.04 0.15 -0.04 3.06 3.15 3k6cG1 PHE 87 HD2 0.02 0.06 -0.09 -0.04 7.28 7.23 3k6cG1 PHE 87 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.35 3k6cG1 PHE 87 HZ 0.01 -0.01 0.00 -0.04 7.32 7.29 3k6cG1 THR 88 H 0.05 0.16 0.11 -0.55 8.28 8.06 3k6cG1 THR 88 HA 0.06 0.10 0.74 -0.75 4.39 4.54 3k6cG1 THR 88 HB 0.06 0.28 -0.09 -0.04 4.32 4.53 3k6cG1 THR 88 HG23 0.03 0.00 0.09 -0.04 1.22 1.30 3k6cG1 ASN 89 H 0.03 -0.05 0.21 -0.55 8.53 8.17 3k6cG1 ASN 89 HA 0.03 0.17 0.72 -0.75 4.76 4.93 3k6cG1 ASN 89 HB2 0.03 -0.02 -0.03 -0.04 2.88 2.81 3k6cG1 ASN 89 HB3 0.02 -0.02 0.10 -0.04 2.79 2.84 3k6cG1 ASN 89 HD21 0.04 0.00 -0.14 -0.04 7.03 6.89 3k6cG1 ASN 89 HD22 0.03 -0.02 -0.11 -0.04 7.74 7.60 3k6cG1 LYS 90 H 0.03 -0.08 0.17 -0.55 8.42 7.98 3k6cG1 LYS 90 HA 0.02 0.11 0.73 -0.75 4.32 4.43 3k6cG1 LYS 90 HB2 0.02 0.06 0.12 -0.04 1.87 2.03 3k6cG1 LYS 90 HB3 0.01 -0.05 0.14 -0.04 1.79 1.84 3k6cG1 LYS 90 HG2 0.00 -0.10 0.14 -0.04 1.46 1.47 3k6cG1 LYS 90 HG3 0.02 0.09 0.05 -0.04 1.46 1.58 3k6cG1 LYS 90 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 3k6cG1 LYS 90 HD3 -0.02 -0.05 0.05 -0.04 1.68 1.62 3k6cG1 LYS 90 HE2 -0.09 -0.06 0.04 -0.04 2.99 2.83 3k6cG1 LYS 90 HE3 -0.08 0.08 0.08 -0.04 2.99 3.02 3k6cG1 PRO 91 HA 0.03 0.04 0.40 -0.51 4.44 4.39 3k6cG1 PRO 91 HB2 0.03 -0.01 -0.08 -0.04 2.28 2.18 3k6cG1 PRO 91 HB3 0.02 0.01 0.03 -0.04 2.02 2.05 3k6cG1 PRO 91 HG2 0.02 0.01 0.07 -0.04 2.03 2.08 3k6cG1 PRO 91 HG3 0.01 0.04 0.08 -0.04 2.03 2.13 3k6cG1 PRO 91 HD2 0.02 0.05 0.24 -0.04 3.68 3.95 3k6cG1 PRO 91 HD3 0.02 0.21 0.20 -0.04 3.65 4.04 3k6cG1 ILE 92 H 0.03 0.13 0.09 -0.55 8.25 7.95 3k6cG1 ILE 92 HA 0.14 0.18 0.79 -0.75 4.18 4.54 3k6cG1 ILE 92 HB -0.00 -0.05 0.17 -0.04 1.89 1.96 3k6cG1 ILE 92 HG12 0.13 0.11 -0.10 -0.04 1.49 1.58 3k6cG1 ILE 92 HG13 0.05 -0.01 -0.15 -0.04 1.21 1.06 3k6cG1 ILE 92 HG23 -0.11 -0.00 -0.07 -0.04 0.93 0.71 3k6cG1 ILE 92 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 3k6cG1 ALA 93 H 0.11 0.32 -0.02 -0.55 8.40 8.27 3k6cG1 ALA 93 HA 0.01 0.22 0.67 -0.75 4.34 4.49 3k6cG1 ALA 93 HB3 0.03 0.02 -0.11 -0.04 1.41 1.31