============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 6 1.000 12.181 42.257 18.695 -99.200 -91.000 PHE 21 1.000 16.486 44.891 27.977 -99.200 -91.000 TYR 28 0.840 13.132 43.178 41.761 -99.200 -91.000 HIS 58 0.900 5.085 33.891 36.458 -99.200 -91.000 TRP 60 1.040 4.808 40.063 29.138 -99.200 -91.000 TRP6 60 1.020 6.629 39.367 27.757 -99.200 -91.000 TYR 89 0.840 7.947 45.783 22.140 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k0xA1 SER 3 HA -0.00 -0.12 0.18 -0.75 4.49 3.80 3k0xA1 ALA 4 H -0.00 0.01 -0.01 -0.55 8.40 7.86 3k0xA1 ALA 4 HA 0.01 0.19 0.27 -0.75 4.34 4.05 3k0xA1 ALA 4 HB3 0.01 -0.06 -0.27 -0.04 1.41 1.05 3k0xA1 LYS 5 H 0.02 0.53 0.35 -0.55 8.42 8.77 3k0xA1 LYS 5 HA -0.01 0.09 0.57 -0.75 4.32 4.22 3k0xA1 LYS 5 HB2 0.01 0.05 0.14 -0.04 1.87 2.02 3k0xA1 LYS 5 HB3 0.02 -0.04 0.18 -0.04 1.79 1.90 3k0xA1 LYS 5 HG2 -0.01 -0.08 -0.25 -0.04 1.46 1.08 3k0xA1 LYS 5 HG3 -0.02 0.07 -0.07 -0.04 1.46 1.39 3k0xA1 LYS 5 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 3k0xA1 LYS 5 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.58 3k0xA1 LYS 5 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 3k0xA1 LYS 5 HE3 -0.01 -0.06 -0.07 -0.04 2.99 2.80 3k0xA1 LEU 6 H -0.03 0.19 0.19 -0.55 8.37 8.17 3k0xA1 LEU 6 HA 0.01 0.18 0.68 -0.75 4.35 4.47 3k0xA1 LEU 6 HB2 -0.03 0.02 0.08 -0.04 1.64 1.67 3k0xA1 LEU 6 HB3 -0.08 0.02 0.19 -0.04 1.64 1.72 3k0xA1 LEU 6 HG -0.18 -0.02 -0.22 -0.04 1.64 1.17 3k0xA1 LEU 6 HD13 0.05 0.03 -0.07 -0.04 0.93 0.89 3k0xA1 LEU 6 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.70 3k0xA1 ILE 7 H 0.04 0.66 0.40 -0.55 8.25 8.80 3k0xA1 ILE 7 HA -0.29 0.16 0.81 -0.75 4.18 4.10 3k0xA1 ILE 7 HB -0.03 -0.13 0.03 -0.04 1.89 1.72 3k0xA1 ILE 7 HG12 0.03 0.02 -0.36 -0.04 1.49 1.14 3k0xA1 ILE 7 HG13 0.05 0.02 -0.23 -0.04 1.21 1.01 3k0xA1 ILE 7 HG23 -0.02 0.04 -0.46 -0.04 0.93 0.44 3k0xA1 ILE 7 HD13 0.22 -0.02 -0.03 -0.04 0.88 1.01 3k0xA1 PHE 8 H -0.07 0.17 0.12 -0.55 8.34 8.00 3k0xA1 PHE 8 HA 0.17 0.16 0.80 -0.75 4.62 5.00 3k0xA1 PHE 8 HB2 0.04 -0.01 0.05 -0.04 3.15 3.19 3k0xA1 PHE 8 HB3 0.08 -0.06 0.12 -0.04 3.06 3.15 3k0xA1 PHE 8 HD2 0.11 0.01 0.01 -0.04 7.28 7.37 3k0xA1 PHE 8 HE2 0.01 0.03 -0.04 -0.04 7.38 7.33 3k0xA1 PHE 8 HZ -0.06 0.16 0.10 -0.04 7.32 7.48 3k0xA1 ILE 9 H 0.25 0.24 0.15 -0.55 8.25 8.34 3k0xA1 ILE 9 HA -0.27 0.11 0.34 -0.75 4.18 3.61 3k0xA1 ILE 9 HB 0.07 -0.01 0.03 -0.04 1.89 1.94 3k0xA1 ILE 9 HG12 -0.41 -0.00 -0.16 -0.04 1.49 0.87 3k0xA1 ILE 9 HG13 0.18 0.08 -0.01 -0.04 1.21 1.42 3k0xA1 ILE 9 HG23 -0.07 0.01 -0.44 -0.04 0.93 0.38 3k0xA1 ILE 9 HD13 0.14 -0.00 -0.27 -0.04 0.88 0.71 3k0xA1 ASN 10 H 0.12 0.07 -0.28 -0.55 8.53 7.89 3k0xA1 ASN 10 HA 0.01 0.14 0.44 -0.75 4.76 4.59 3k0xA1 ASN 10 HB2 0.02 0.06 0.14 -0.04 2.88 3.06 3k0xA1 ASN 10 HB3 0.03 -0.02 0.07 -0.04 2.79 2.83 3k0xA1 ASN 10 HD21 -0.05 0.03 -0.02 -0.04 7.03 6.95 3k0xA1 ASN 10 HD22 -0.02 -0.00 0.01 -0.04 7.74 7.69 3k0xA1 GLN 11 H 0.07 0.51 -0.64 -0.55 8.47 7.86 3k0xA1 GLN 11 HA 0.03 0.19 0.79 -0.75 4.36 4.62 3k0xA1 GLN 11 HB2 0.05 0.09 0.01 -0.04 2.15 2.25 3k0xA1 GLN 11 HB3 0.03 0.05 0.03 -0.04 2.02 2.09 3k0xA1 GLN 11 HG2 0.09 0.09 -0.05 -0.04 2.40 2.49 3k0xA1 GLN 11 HG3 0.18 -0.15 -0.21 -0.04 2.39 2.17 3k0xA1 GLN 11 HE21 0.10 0.07 -0.01 -0.04 6.97 7.08 3k0xA1 GLN 11 HE22 0.12 0.03 -0.03 -0.04 7.69 7.77 3k0xA1 ILE 12 H -0.06 0.40 -0.10 -0.55 8.25 7.95 3k0xA1 ILE 12 HA -0.05 0.08 0.31 -0.75 4.18 3.76 3k0xA1 ILE 12 HB -0.13 0.04 0.10 -0.04 1.89 1.87 3k0xA1 ILE 12 HG12 -0.43 0.02 0.04 -0.04 1.49 1.07 3k0xA1 ILE 12 HG13 -0.55 -0.04 -0.13 -0.04 1.21 0.46 3k0xA1 ILE 12 HG23 -0.09 -0.01 -0.21 -0.04 0.93 0.58 3k0xA1 ILE 12 HD13 -0.27 0.01 -0.19 -0.04 0.88 0.39 3k0xA1 ASN 13 H -0.03 0.15 -0.28 -0.55 8.53 7.82 3k0xA1 ASN 13 HA -0.01 0.05 0.33 -0.75 4.76 4.37 3k0xA1 ASN 13 HB2 -0.01 0.06 0.03 -0.04 2.88 2.92 3k0xA1 ASN 13 HB3 -0.01 0.04 0.09 -0.04 2.79 2.87 3k0xA1 ASN 13 HD21 -0.02 -0.00 0.04 -0.04 7.03 7.02 3k0xA1 ASN 13 HD22 -0.01 0.06 0.03 -0.04 7.74 7.78 3k0xA1 ASP 14 H -0.00 0.29 -0.64 -0.55 8.40 7.49 3k0xA1 ASP 14 HA 0.00 0.06 0.47 -0.75 4.63 4.41 3k0xA1 ASP 14 HB2 0.01 0.18 0.04 -0.04 2.71 2.90 3k0xA1 ASP 14 HB3 0.01 -0.03 0.05 -0.04 2.70 2.69 3k0xA1 CYS 15 H -0.00 0.35 -0.26 -0.55 8.50 8.04 3k0xA1 CYS 15 HA 0.01 0.09 0.59 -0.75 4.58 4.51 3k0xA1 CYS 15 HB2 0.01 0.08 -0.01 -0.04 2.97 3.01 3k0xA1 CYS 15 HB3 0.01 -0.06 0.06 -0.04 2.97 2.94 3k0xA1 LYS 16 H 0.01 0.07 0.13 -0.55 8.42 8.07 3k0xA1 LYS 16 HA 0.01 0.10 0.54 -0.75 4.32 4.21 3k0xA1 ASP 17 H 0.01 0.08 0.12 -0.55 8.40 8.06 3k0xA1 ASP 17 HA 0.01 0.03 0.28 -0.75 4.63 4.21 3k0xA1 ASP 17 HB2 0.01 -0.07 0.11 -0.04 2.71 2.73 3k0xA1 ASP 17 HB3 0.01 0.11 0.03 -0.04 2.70 2.81 3k0xA1 GLY 18 H 0.02 0.81 0.27 -0.55 8.43 8.99 3k0xA1 GLY 18 HA2 0.02 -0.01 0.33 -0.51 4.01 3.84 3k0xA1 GLY 18 HA3 0.01 0.05 0.48 -0.51 4.01 4.05 3k0xA1 GLN 19 H 0.02 0.46 -0.33 -0.55 8.47 8.08 3k0xA1 GLN 19 HA 0.02 0.05 0.50 -0.75 4.36 4.17 3k0xA1 GLN 19 HB2 0.02 -0.04 0.09 -0.04 2.15 2.17 3k0xA1 GLN 19 HB3 0.02 0.12 0.12 -0.04 2.02 2.25 3k0xA1 GLN 19 HG2 0.02 -0.07 -0.03 -0.04 2.40 2.28 3k0xA1 GLN 19 HG3 0.03 0.06 -0.38 -0.04 2.39 2.06 3k0xA1 GLN 19 HE21 0.01 0.02 0.05 -0.04 6.97 7.01 3k0xA1 GLN 19 HE22 0.01 -0.07 0.05 -0.04 7.69 7.63 3k0xA1 LYS 20 H 0.02 0.15 0.23 -0.55 8.42 8.27 3k0xA1 LYS 20 HA 0.04 0.20 0.80 -0.75 4.32 4.60 3k0xA1 LYS 20 HB2 0.02 0.03 0.10 -0.04 1.87 1.97 3k0xA1 LYS 20 HB3 0.02 0.01 0.05 -0.04 1.79 1.83 3k0xA1 LYS 20 HG2 0.01 -0.07 -0.16 -0.04 1.46 1.20 3k0xA1 LYS 20 HG3 0.02 0.02 -0.02 -0.04 1.46 1.43 3k0xA1 LYS 20 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.58 3k0xA1 LYS 20 HD3 0.01 0.09 -0.11 -0.04 1.68 1.63 3k0xA1 LYS 20 HE2 0.00 -0.12 -0.07 -0.04 2.99 2.76 3k0xA1 LYS 20 HE3 -0.00 -0.05 -0.07 -0.04 2.99 2.83 3k0xA1 LEU 21 H 0.07 0.76 0.44 -0.55 8.37 9.09 3k0xA1 LEU 21 HA 0.07 0.20 1.02 -0.75 4.35 4.89 3k0xA1 LEU 21 HB2 0.30 -0.10 -0.15 -0.04 1.64 1.65 3k0xA1 LEU 21 HB3 0.23 0.05 -0.08 -0.04 1.64 1.80 3k0xA1 LEU 21 HG 0.08 0.07 -0.51 -0.04 1.64 1.25 3k0xA1 LEU 21 HD13 0.08 -0.02 -0.16 -0.04 0.93 0.78 3k0xA1 LEU 21 HD23 0.05 0.03 -0.18 -0.04 0.89 0.75 3k0xA1 ARG 22 H 0.10 0.72 0.18 -0.55 8.46 8.90 3k0xA1 ARG 22 HA -0.12 0.37 1.04 -0.75 4.34 4.87 3k0xA1 ARG 22 HB2 -0.01 -0.03 -0.10 -0.04 1.90 1.72 3k0xA1 ARG 22 HB3 0.02 -0.02 -0.04 -0.04 1.80 1.72 3k0xA1 ARG 22 HG2 0.02 -0.05 -0.20 -0.04 1.67 1.40 3k0xA1 ARG 22 HG3 -0.06 0.06 -0.05 -0.04 1.67 1.57 3k0xA1 ARG 22 HD2 -0.01 0.01 -0.08 -0.04 3.22 3.10 3k0xA1 ARG 22 HD3 0.02 -0.01 -0.09 -0.04 3.22 3.09 3k0xA1 PHE 23 H -0.48 0.55 0.30 -0.55 8.34 8.17 3k0xA1 PHE 23 HA 0.12 0.19 0.59 -0.75 4.62 4.77 3k0xA1 PHE 23 HB2 0.13 -0.12 0.01 -0.04 3.15 3.13 3k0xA1 PHE 23 HB3 0.07 0.14 -0.21 -0.04 3.06 3.02 3k0xA1 PHE 23 HD2 0.06 0.03 -0.53 -0.04 7.28 6.80 3k0xA1 PHE 23 HE2 0.03 -0.00 -0.30 -0.04 7.38 7.07 3k0xA1 PHE 23 HZ 0.02 -0.01 -0.27 -0.04 7.32 7.02 3k0xA1 LEU 24 H 0.41 0.17 0.21 -0.55 8.37 8.62 3k0xA1 LEU 24 HA 0.12 0.38 1.00 -0.75 4.35 5.09 3k0xA1 LEU 24 HB2 -0.23 0.02 -0.05 -0.04 1.64 1.34 3k0xA1 LEU 24 HB3 0.05 -0.05 0.11 -0.04 1.64 1.71 3k0xA1 LEU 24 HG 0.35 -0.00 -0.22 -0.04 1.64 1.73 3k0xA1 LEU 24 HD13 -0.03 0.06 -0.19 -0.04 0.93 0.73 3k0xA1 LEU 24 HD23 -0.82 -0.01 -0.08 -0.04 0.89 -0.06 3k0xA1 GLY 25 H 0.25 0.64 0.37 -0.55 8.43 9.15 3k0xA1 GLY 25 HA2 0.29 0.12 0.57 -0.51 4.01 4.49 3k0xA1 GLY 25 HA3 0.18 -0.00 0.20 -0.51 4.01 3.88 3k0xA1 CYS 26 H -0.45 0.70 0.36 -0.55 8.50 8.57 3k0xA1 CYS 26 HA -0.91 0.22 0.75 -0.75 4.58 3.89 3k0xA1 CYS 26 HB2 -2.62 -0.05 0.09 -0.04 2.97 0.35 3k0xA1 CYS 26 HB3 -0.72 -0.00 0.16 -0.04 2.97 2.37 3k0xA1 VAL 27 H -0.27 0.66 0.22 -0.55 8.24 8.31 3k0xA1 VAL 27 HA -0.10 0.14 0.52 -0.75 4.13 3.94 3k0xA1 VAL 27 HB -0.08 -0.15 0.29 -0.04 2.12 2.14 3k0xA1 VAL 27 HG13 -0.02 0.01 -0.35 -0.04 0.97 0.57 3k0xA1 VAL 27 HG23 -0.11 0.06 -0.03 -0.04 0.95 0.84 3k0xA1 GLN 28 H -0.04 0.73 0.52 -0.55 8.47 9.14 3k0xA1 GLN 28 HA 0.05 0.08 0.75 -0.75 4.36 4.49 3k0xA1 GLN 28 HB2 -0.03 -0.00 0.06 -0.04 2.15 2.14 3k0xA1 GLN 28 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 3k0xA1 GLN 28 HG2 0.03 -0.01 0.09 -0.04 2.40 2.47 3k0xA1 GLN 28 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.35 3k0xA1 GLN 28 HE21 0.00 -0.01 -0.07 -0.04 6.97 6.85 3k0xA1 GLN 28 HE22 -0.01 0.01 -0.10 -0.04 7.69 7.55 3k0xA1 SER 29 H 0.02 0.35 0.27 -0.55 8.46 8.55 3k0xA1 SER 29 HA 0.02 0.08 0.44 -0.75 4.49 4.27 3k0xA1 SER 29 HB2 0.02 -0.01 0.06 -0.04 3.95 3.98 3k0xA1 SER 29 HB3 0.02 0.18 -0.22 -0.04 3.93 3.86 3k0xA1 TYR 30 H 0.08 0.26 0.00 -0.55 8.29 8.07 3k0xA1 TYR 30 HA -0.01 0.32 0.81 -0.75 4.56 4.92 3k0xA1 TYR 30 HB2 -0.03 -0.01 -0.16 -0.04 3.06 2.83 3k0xA1 TYR 30 HB3 -0.03 -0.02 0.05 -0.04 2.98 2.95 3k0xA1 TYR 30 HD2 -0.01 0.10 -0.22 -0.04 7.15 6.97 3k0xA1 TYR 30 HE2 -0.01 0.03 -0.18 -0.04 6.85 6.64 3k0xA1 LYS 31 H 0.02 0.64 0.18 -0.55 8.42 8.70 3k0xA1 LYS 31 HA -0.21 0.13 0.87 -0.75 4.32 4.36 3k0xA1 LYS 31 HB2 -0.05 -0.01 -0.18 -0.04 1.87 1.60 3k0xA1 LYS 31 HB3 -0.03 0.03 0.01 -0.04 1.79 1.76 3k0xA1 LYS 31 HG2 -0.06 0.03 -0.18 -0.04 1.46 1.21 3k0xA1 LYS 31 HG3 -0.07 -0.00 0.07 -0.04 1.46 1.42 3k0xA1 LYS 31 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.59 3k0xA1 LYS 31 HD3 -0.02 0.01 -0.06 -0.04 1.68 1.57 3k0xA1 LYS 31 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 3k0xA1 LYS 31 HE3 -0.04 -0.00 0.00 -0.04 2.99 2.91 3k0xA1 ASN 32 H -0.16 0.18 0.13 -0.55 8.53 8.13 3k0xA1 ASN 32 HA -0.09 0.05 0.34 -0.75 4.76 4.31 3k0xA1 ASN 32 HB2 -0.05 -0.04 -0.06 -0.04 2.88 2.69 3k0xA1 ASN 32 HB3 -0.03 0.10 0.04 -0.04 2.79 2.86 3k0xA1 ASN 32 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 3k0xA1 ASN 32 HD22 -0.02 0.00 0.02 -0.04 7.74 7.70 3k0xA1 GLY 33 H -0.18 0.03 -0.28 -0.55 8.43 7.45 3k0xA1 GLY 33 HA2 0.05 0.06 0.23 -0.51 4.01 3.84 3k0xA1 GLY 33 HA3 0.02 0.15 0.41 -0.51 4.01 4.08 3k0xA1 ILE 34 H 0.03 0.42 -0.33 -0.55 8.25 7.81 3k0xA1 ILE 34 HA 0.10 0.26 1.05 -0.75 4.18 4.84 3k0xA1 ILE 34 HB 0.04 0.05 0.04 -0.04 1.89 1.98 3k0xA1 ILE 34 HG12 0.03 0.08 -0.31 -0.04 1.49 1.25 3k0xA1 ILE 34 HG13 0.02 -0.02 -0.10 -0.04 1.21 1.07 3k0xA1 ILE 34 HG23 0.05 -0.03 -0.28 -0.04 0.93 0.63 3k0xA1 ILE 34 HD13 0.04 0.02 -0.11 -0.04 0.88 0.79 3k0xA1 LEU 35 H 0.10 0.81 0.31 -0.55 8.37 9.04 3k0xA1 LEU 35 HA 0.17 0.21 0.92 -0.75 4.35 4.89 3k0xA1 LEU 35 HB2 -0.12 -0.03 -0.08 -0.04 1.64 1.38 3k0xA1 LEU 35 HB3 0.00 0.04 0.17 -0.04 1.64 1.82 3k0xA1 LEU 35 HG -0.04 -0.03 -0.31 -0.04 1.64 1.22 3k0xA1 LEU 35 HD13 -0.24 0.04 -0.08 -0.04 0.93 0.60 3k0xA1 LEU 35 HD23 -0.17 -0.01 -0.15 -0.04 0.89 0.52 3k0xA1 ARG 36 H 0.06 0.57 0.31 -0.55 8.46 8.84 3k0xA1 ARG 36 HA 0.03 0.19 0.97 -0.75 4.34 4.78 3k0xA1 ARG 36 HB2 0.02 -0.06 0.21 -0.04 1.90 2.03 3k0xA1 ARG 36 HB3 0.01 0.03 0.03 -0.04 1.80 1.82 3k0xA1 ARG 36 HG2 0.02 0.04 -0.03 -0.04 1.67 1.66 3k0xA1 ARG 36 HG3 0.03 -0.04 -0.19 -0.04 1.67 1.43 3k0xA1 ARG 36 HD2 0.02 0.03 -0.08 -0.04 3.22 3.15 3k0xA1 ARG 36 HD3 0.02 -0.02 -0.08 -0.04 3.22 3.10 3k0xA1 LEU 37 H 0.03 0.67 0.36 -0.55 8.37 8.88 3k0xA1 LEU 37 HA -0.05 0.27 0.90 -0.75 4.35 4.72 3k0xA1 LEU 37 HB2 0.09 0.08 -0.02 -0.04 1.64 1.76 3k0xA1 LEU 37 HB3 0.10 -0.04 -0.19 -0.04 1.64 1.47 3k0xA1 LEU 37 HG 0.03 -0.17 -0.33 -0.04 1.64 1.12 3k0xA1 LEU 37 HD13 -0.06 0.03 -0.43 -0.04 0.93 0.43 3k0xA1 LEU 37 HD23 0.16 0.01 -0.22 -0.04 0.89 0.80 3k0xA1 ILE 38 H -0.13 0.48 0.38 -0.55 8.25 8.43 3k0xA1 ILE 38 HA -0.01 0.28 1.10 -0.75 4.18 4.79 3k0xA1 ILE 38 HB -0.12 -0.03 0.08 -0.04 1.89 1.78 3k0xA1 ILE 38 HG12 -0.04 0.01 -0.10 -0.04 1.49 1.32 3k0xA1 ILE 38 HG13 -0.02 0.05 -0.16 -0.04 1.21 1.03 3k0xA1 ILE 38 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.70 3k0xA1 ILE 38 HD13 -0.03 -0.04 -0.51 -0.04 0.88 0.26 3k0xA1 ASP 39 H 0.04 0.82 0.18 -0.55 8.40 8.89 3k0xA1 ASP 39 HA 0.28 0.08 0.72 -0.75 4.63 4.96 3k0xA1 ASP 39 HB2 0.28 0.13 0.07 -0.04 2.71 3.15 3k0xA1 ASP 39 HB3 0.15 -0.09 0.20 -0.04 2.70 2.91 3k0xA1 GLY 40 H 0.15 0.15 0.06 -0.55 8.43 8.24 3k0xA1 GLY 40 HA2 0.06 0.06 0.34 -0.51 4.01 3.96 3k0xA1 GLY 40 HA3 0.04 0.02 0.51 -0.51 4.01 4.07 3k0xA1 SER 41 H 0.01 0.11 0.22 -0.55 8.46 8.25 3k0xA1 SER 41 HA 0.00 0.17 0.66 -0.75 4.49 4.57 3k0xA1 SER 41 HB2 -0.00 0.03 0.18 -0.04 3.95 4.12 3k0xA1 SER 41 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 3k0xA1 SER 42 H 0.02 0.41 -0.28 -0.55 8.46 8.07 3k0xA1 SER 42 HA -0.00 0.19 0.87 -0.75 4.49 4.80 3k0xA1 SER 42 HB2 0.02 -0.08 -0.03 -0.04 3.95 3.83 3k0xA1 SER 42 HB3 0.00 0.05 -0.06 -0.04 3.93 3.89 3k0xA1 SER 43 H -0.01 0.27 0.19 -0.55 8.46 8.36 3k0xA1 SER 43 HA -0.01 0.22 1.07 -0.75 4.49 5.02 3k0xA1 SER 43 HB2 -0.01 0.05 0.03 -0.04 3.95 3.98 3k0xA1 SER 43 HB3 -0.01 0.00 -0.27 -0.04 3.93 3.61 3k0xA1 VAL 44 H -0.01 0.66 0.35 -0.55 8.24 8.69 3k0xA1 VAL 44 HA -0.03 0.14 0.63 -0.75 4.13 4.11 3k0xA1 VAL 44 HB -0.17 0.02 -0.19 -0.04 2.12 1.75 3k0xA1 VAL 44 HG13 -0.10 -0.01 -0.18 -0.04 0.97 0.64 3k0xA1 VAL 44 HG23 -0.09 0.01 -0.24 -0.04 0.95 0.59 3k0xA1 THR 45 H 0.01 0.70 0.27 -0.55 8.28 8.71 3k0xA1 THR 45 HA 0.03 0.06 0.84 -0.75 4.39 4.57 3k0xA1 THR 45 HB 0.02 0.13 0.28 -0.04 4.32 4.71 3k0xA1 THR 45 HG23 0.03 -0.02 -0.16 -0.04 1.22 1.03 3k0xA1 CYS 46 H 0.06 0.80 0.36 -0.55 8.50 9.16 3k0xA1 CYS 46 HA 0.09 0.26 1.06 -0.75 4.58 5.23 3k0xA1 CYS 46 HB2 0.05 -0.02 0.12 -0.04 2.97 3.08 3k0xA1 CYS 46 HB3 0.07 -0.01 -0.10 -0.04 2.97 2.88 3k0xA1 ASP 47 H 0.06 0.71 0.38 -0.55 8.40 9.00 3k0xA1 ASP 47 HA 0.06 0.21 0.72 -0.75 4.63 4.86 3k0xA1 ASP 47 HB2 0.04 0.01 0.02 -0.04 2.71 2.74 3k0xA1 ASP 47 HB3 0.04 -0.07 0.27 -0.04 2.70 2.89 3k0xA1 VAL 48 H 0.09 0.55 0.17 -0.55 8.24 8.51 3k0xA1 VAL 48 HA 0.04 0.07 0.65 -0.75 4.13 4.13 3k0xA1 VAL 48 HB 0.21 -0.02 0.07 -0.04 2.12 2.33 3k0xA1 VAL 48 HG13 0.06 0.02 -0.08 -0.04 0.97 0.93 3k0xA1 VAL 48 HG23 -0.04 0.01 -0.17 -0.04 0.95 0.72 3k0xA1 THR 49 H 0.03 0.31 -0.04 -0.55 8.28 8.03 3k0xA1 THR 49 HA 0.03 0.07 0.22 -0.75 4.39 3.95 3k0xA1 THR 49 HB 0.02 0.04 0.02 -0.04 4.32 4.35 3k0xA1 THR 49 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21 3k0xA1 VAL 50 H 0.03 0.18 -0.26 -0.55 8.24 7.64 3k0xA1 VAL 50 HA 0.02 0.20 0.90 -0.75 4.13 4.49 3k0xA1 VAL 50 HB 0.02 -0.01 -0.06 -0.04 2.12 2.02 3k0xA1 VAL 50 HG13 0.01 0.02 -0.13 -0.04 0.97 0.84 3k0xA1 VAL 50 HG23 0.01 0.00 -0.16 -0.04 0.95 0.77 3k0xA1 VAL 51 H 0.03 0.16 0.06 -0.55 8.24 7.94 3k0xA1 VAL 51 HA 0.06 0.10 0.67 -0.75 4.13 4.21 3k0xA1 VAL 51 HB 0.02 -0.02 0.18 -0.04 2.12 2.26 3k0xA1 VAL 51 HG13 0.04 0.00 -0.16 -0.04 0.97 0.81 3k0xA1 VAL 51 HG23 0.05 0.00 -0.02 -0.04 0.95 0.94 3k0xA1 LEU 52 H 0.03 0.18 0.10 -0.55 8.37 8.13 3k0xA1 LEU 52 HA 0.01 0.20 0.88 -0.75 4.35 4.69 3k0xA1 LEU 52 HB2 0.01 -0.01 0.01 -0.04 1.64 1.61 3k0xA1 LEU 52 HB3 0.01 0.06 0.04 -0.04 1.64 1.71 3k0xA1 LEU 52 HG 0.01 -0.05 -0.38 -0.04 1.64 1.18 3k0xA1 LEU 52 HD13 0.00 0.00 -0.03 -0.04 0.93 0.86 3k0xA1 LEU 52 HD23 0.01 0.02 -0.06 -0.04 0.89 0.82 3k0xA1 PRO 53 HA 0.01 -0.00 0.37 -0.51 4.44 4.31 3k0xA1 PRO 53 HB2 0.00 0.03 0.02 -0.04 2.28 2.30 3k0xA1 PRO 53 HB3 0.01 0.02 0.12 -0.04 2.02 2.12 3k0xA1 PRO 53 HG2 0.00 0.05 0.04 -0.04 2.03 2.09 3k0xA1 PRO 53 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 3k0xA1 PRO 53 HD2 0.01 0.10 0.18 -0.04 3.68 3.92 3k0xA1 PRO 53 HD3 0.01 0.14 0.19 -0.04 3.65 3.95 3k0xA1 ASP 54 H 0.01 0.08 0.14 -0.55 8.40 8.08 3k0xA1 ASP 54 HA 0.00 -0.03 0.33 -0.75 4.63 4.18 3k0xA1 VAL 55 H 0.01 0.21 -0.19 -0.55 8.24 7.72 3k0xA1 VAL 55 HA -0.01 0.15 0.85 -0.75 4.13 4.36 3k0xA1 VAL 55 HB -0.03 0.08 0.02 -0.04 2.12 2.16 3k0xA1 VAL 55 HG13 0.00 0.06 -0.13 -0.04 0.97 0.87 3k0xA1 VAL 55 HG23 -0.04 -0.03 -0.10 -0.04 0.95 0.74 3k0xA1 SER 56 H -0.00 0.22 -0.02 -0.55 8.46 8.10 3k0xA1 SER 56 HA 0.03 0.15 0.84 -0.75 4.49 4.75 3k0xA1 SER 56 HB2 0.01 -0.02 -0.02 -0.04 3.95 3.88 3k0xA1 SER 56 HB3 0.01 -0.01 0.11 -0.04 3.93 3.99 3k0xA1 ILE 57 H 0.05 0.23 0.12 -0.55 8.25 8.10 3k0xA1 ILE 57 HA -0.03 0.16 0.90 -0.75 4.18 4.45 3k0xA1 ILE 57 HB 0.03 0.01 -0.03 -0.04 1.89 1.86 3k0xA1 ILE 57 HG12 -0.16 0.03 -0.26 -0.04 1.49 1.06 3k0xA1 ILE 57 HG13 -0.10 -0.06 -0.56 -0.04 1.21 0.46 3k0xA1 ILE 57 HG23 -0.15 -0.01 -0.24 -0.04 0.93 0.48 3k0xA1 ILE 57 HD13 -0.61 0.01 -0.15 -0.04 0.88 0.08 3k0xA1 GLN 58 H -0.02 0.26 0.14 -0.55 8.47 8.30 3k0xA1 GLN 58 HA -0.00 0.12 0.80 -0.75 4.36 4.53 3k0xA1 GLN 58 HB2 -0.00 0.03 -0.23 -0.04 2.15 1.90 3k0xA1 GLN 58 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.95 3k0xA1 GLN 58 HG2 -0.04 0.23 -0.08 -0.04 2.40 2.47 3k0xA1 GLN 58 HG3 -0.03 -0.02 0.05 -0.04 2.39 2.35 3k0xA1 GLN 58 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 3k0xA1 GLN 58 HE22 0.00 0.12 -0.04 -0.04 7.69 7.73 3k0xA1 LYS 59 H -0.08 0.13 0.11 -0.55 8.42 8.04 3k0xA1 LYS 59 HA -0.10 0.02 0.39 -0.75 4.32 3.87 3k0xA1 LYS 59 HB2 -0.18 -0.03 0.13 -0.04 1.87 1.74 3k0xA1 LYS 59 HB3 -0.42 -0.01 0.06 -0.04 1.79 1.37 3k0xA1 LYS 59 HG2 -0.85 0.08 0.00 -0.04 1.46 0.64 3k0xA1 LYS 59 HG3 -0.17 0.09 -0.07 -0.04 1.46 1.27 3k0xA1 LYS 59 HD2 -0.66 -0.04 -0.01 -0.04 1.69 0.93 3k0xA1 LYS 59 HD3 -0.15 0.06 0.05 -0.04 1.68 1.60 3k0xA1 LYS 59 HE2 -0.16 -0.06 0.05 -0.04 2.99 2.78 3k0xA1 LYS 59 HE3 -0.11 -0.02 0.03 -0.04 2.99 2.86 3k0xA1 HIS 60 H 0.03 0.77 0.35 -0.55 8.41 9.01 3k0xA1 HIS 60 HA -0.20 0.03 0.37 -0.75 4.63 4.08 3k0xA1 HIS 60 HB2 -0.04 0.22 0.01 -0.04 3.26 3.42 3k0xA1 HIS 60 HB3 -0.06 -0.07 0.17 -0.04 3.20 3.19 3k0xA1 HIS 60 HD2 -0.09 0.32 0.17 -0.04 6.97 7.32 3k0xA1 HIS 60 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.66 3k0xA1 GLU 61 H -0.06 0.34 -0.30 -0.55 8.60 8.03 3k0xA1 GLU 61 HA 0.02 0.19 0.93 -0.75 4.29 4.68 3k0xA1 GLU 61 HB2 0.05 -0.07 0.14 -0.04 2.09 2.18 3k0xA1 GLU 61 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 3k0xA1 GLU 61 HG2 -0.04 0.28 0.14 -0.04 2.34 2.68 3k0xA1 GLU 61 HG3 -0.03 -0.01 -0.33 -0.04 2.34 1.93 3k0xA1 TRP 62 H 0.25 0.11 0.18 -0.55 7.97 7.96 3k0xA1 TRP 62 HA -0.01 0.23 0.80 -0.75 4.62 4.89 3k0xA1 TRP 62 HB2 -0.04 -0.03 0.11 -0.04 3.23 3.23 3k0xA1 TRP 62 HB3 -0.06 0.02 -0.04 -0.04 3.23 3.11 3k0xA1 TRP 62 HD1 -0.01 -0.01 0.06 -0.04 7.22 7.22 3k0xA1 TRP 62 HE1 -0.01 0.03 0.01 -0.04 10.20 10.19 3k0xA1 TRP 62 HE3 -0.04 0.02 -0.25 -0.04 7.59 7.29 3k0xA1 TRP 62 HZ2 -0.01 0.00 0.01 -0.04 7.44 7.40 3k0xA1 TRP 62 HZ3 0.02 0.03 -0.09 -0.04 7.13 7.04 3k0xA1 TRP 62 HH2 0.00 -0.10 0.07 -0.04 7.19 7.12 3k0xA1 LEU 63 H 0.12 0.76 0.41 -0.55 8.37 9.12 3k0xA1 LEU 63 HA 0.04 0.13 0.98 -0.75 4.35 4.74 3k0xA1 LEU 63 HB2 -0.03 -0.01 -0.03 -0.04 1.64 1.53 3k0xA1 LEU 63 HB3 -0.05 0.08 -0.07 -0.04 1.64 1.56 3k0xA1 LEU 63 HG -0.05 -0.00 -0.36 -0.04 1.64 1.19 3k0xA1 LEU 63 HD13 -0.13 -0.01 -0.16 -0.04 0.93 0.59 3k0xA1 LEU 63 HD23 -0.03 0.02 -0.13 -0.04 0.89 0.70 3k0xA1 ASN 64 H -0.02 0.78 0.28 -0.55 8.53 9.02 3k0xA1 ASN 64 HA -0.05 0.15 0.78 -0.75 4.76 4.89 3k0xA1 ASN 64 HB2 -0.04 0.01 0.11 -0.04 2.88 2.92 3k0xA1 ASN 64 HB3 -0.05 0.03 -0.08 -0.04 2.79 2.65 3k0xA1 ASN 64 HD21 -0.10 -0.04 -0.12 -0.04 7.03 6.72 3k0xA1 ASN 64 HD22 -0.01 0.04 -0.14 -0.04 7.74 7.58 3k0xA1 ILE 65 H -0.33 0.77 0.35 -0.55 8.25 8.49 3k0xA1 ILE 65 HA -0.21 0.25 0.99 -0.75 4.18 4.45 3k0xA1 ILE 65 HB -1.48 -0.05 0.01 -0.04 1.89 0.33 3k0xA1 ILE 65 HG12 -0.23 0.05 -0.22 -0.04 1.49 1.05 3k0xA1 ILE 65 HG13 -0.11 -0.04 -0.20 -0.04 1.21 0.82 3k0xA1 ILE 65 HG23 -0.27 -0.01 -0.34 -0.04 0.93 0.27 3k0xA1 ILE 65 HD13 -0.12 0.02 -0.28 -0.04 0.88 0.46 3k0xA1 VAL 66 H -0.15 0.69 0.38 -0.55 8.24 8.61 3k0xA1 VAL 66 HA -0.13 0.34 1.05 -0.75 4.13 4.63 3k0xA1 VAL 66 HB -0.06 -0.09 0.18 -0.04 2.12 2.11 3k0xA1 VAL 66 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.87 3k0xA1 VAL 66 HG23 -0.06 -0.00 -0.08 -0.04 0.95 0.77 3k0xA1 GLY 67 H -0.01 0.68 0.32 -0.55 8.43 8.88 3k0xA1 GLY 67 HA2 0.01 0.03 0.45 -0.51 4.01 3.99 3k0xA1 GLY 67 HA3 0.03 0.02 0.39 -0.51 4.01 3.94 3k0xA1 ARG 68 H 0.05 0.66 0.30 -0.55 8.46 8.92 3k0xA1 ARG 68 HA 0.06 0.36 1.09 -0.75 4.34 5.08 3k0xA1 ARG 68 HB2 0.03 -0.06 0.08 -0.04 1.90 1.92 3k0xA1 ARG 68 HB3 0.03 0.06 -0.16 -0.04 1.80 1.69 3k0xA1 ARG 68 HG2 0.03 0.08 -0.20 -0.04 1.67 1.53 3k0xA1 ARG 68 HG3 0.02 -0.09 -0.19 -0.04 1.67 1.37 3k0xA1 ARG 68 HD2 0.02 -0.06 -0.05 -0.04 3.22 3.08 3k0xA1 ARG 68 HD3 0.02 0.04 -0.04 -0.04 3.22 3.19 3k0xA1 LYS 69 H 0.05 0.69 0.17 -0.55 8.42 8.77 3k0xA1 LYS 69 HA 0.05 0.02 0.41 -0.75 4.32 4.05 3k0xA1 LYS 69 HB2 0.03 0.02 0.00 -0.04 1.87 1.88 3k0xA1 LYS 69 HB3 0.03 0.00 0.11 -0.04 1.79 1.89 3k0xA1 LYS 69 HG2 0.01 -0.10 -0.51 -0.04 1.46 0.82 3k0xA1 LYS 69 HG3 0.01 0.02 -0.10 -0.04 1.46 1.35 3k0xA1 LYS 69 HD2 0.00 0.11 -0.20 -0.04 1.69 1.56 3k0xA1 LYS 69 HD3 0.01 0.06 -0.65 -0.04 1.68 1.06 3k0xA1 LYS 69 HE2 0.00 -0.22 -0.57 -0.04 2.99 2.15 3k0xA1 LYS 69 HE3 -0.01 -0.15 -0.38 -0.04 2.99 2.41 3k0xA1 ARG 70 H 0.03 0.76 0.52 -0.55 8.46 9.22 3k0xA1 ARG 70 HA 0.02 0.10 0.77 -0.75 4.34 4.47 3k0xA1 ARG 70 HB2 0.03 -0.07 0.02 -0.04 1.90 1.83 3k0xA1 ARG 70 HB3 0.02 0.01 0.05 -0.04 1.80 1.84 3k0xA1 ARG 70 HG2 0.01 -0.01 -0.07 -0.04 1.67 1.56 3k0xA1 ARG 70 HG3 0.02 0.01 0.07 -0.04 1.67 1.72 3k0xA1 ARG 70 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 3k0xA1 ARG 70 HD3 0.03 -0.04 -0.07 -0.04 3.22 3.09 3k0xA1 GLN 71 H 0.01 0.46 0.29 -0.55 8.47 8.69 3k0xA1 GLN 71 HA 0.01 0.09 0.43 -0.75 4.36 4.13 3k0xA1 GLN 71 HB2 0.00 -0.05 0.14 -0.04 2.15 2.21 3k0xA1 GLN 71 HB3 0.01 0.16 -0.03 -0.04 2.02 2.11 3k0xA1 GLN 71 HG2 0.01 -0.13 -0.20 -0.04 2.40 2.03 3k0xA1 GLN 71 HG3 0.01 0.20 -0.20 -0.04 2.39 2.36 3k0xA1 GLN 71 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.88 3k0xA1 GLN 71 HE22 0.00 0.06 -0.04 -0.04 7.69 7.67 3k0xA1 ASP 72 H 0.00 0.14 0.13 -0.55 8.40 8.12 3k0xA1 ASP 72 HA -0.01 0.03 0.42 -0.75 4.63 4.32 3k0xA1 ASP 72 HB2 -0.00 -0.01 0.15 -0.04 2.71 2.80 3k0xA1 ASP 72 HB3 -0.01 0.01 0.05 -0.04 2.70 2.71 3k0xA1 GLY 73 H -0.02 0.10 0.18 -0.55 8.43 8.13 3k0xA1 GLY 73 HA2 -0.03 0.03 0.42 -0.51 4.01 3.93 3k0xA1 GLY 73 HA3 -0.01 0.08 0.36 -0.51 4.01 3.94 3k0xA1 ILE 74 H -0.00 0.51 -0.25 -0.55 8.25 7.96 3k0xA1 ILE 74 HA 0.02 0.33 1.12 -0.75 4.18 4.89 3k0xA1 ILE 74 HB 0.01 -0.08 0.02 -0.04 1.89 1.80 3k0xA1 ILE 74 HG12 0.01 0.04 -0.07 -0.04 1.49 1.43 3k0xA1 ILE 74 HG13 0.01 0.06 -0.45 -0.04 1.21 0.78 3k0xA1 ILE 74 HG23 0.03 -0.00 -0.18 -0.04 0.93 0.73 3k0xA1 ILE 74 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 3k0xA1 VAL 75 H 0.06 0.66 0.33 -0.55 8.24 8.74 3k0xA1 VAL 75 HA 0.07 0.20 0.99 -0.75 4.13 4.63 3k0xA1 VAL 75 HB 0.21 -0.02 -0.06 -0.04 2.12 2.21 3k0xA1 VAL 75 HG13 0.25 -0.01 -0.48 -0.04 0.97 0.70 3k0xA1 VAL 75 HG23 0.07 -0.01 -0.34 -0.04 0.95 0.63 3k0xA1 ASP 76 H 0.06 0.69 0.30 -0.55 8.40 8.89 3k0xA1 ASP 76 HA 0.04 0.07 0.89 -0.75 4.63 4.88 3k0xA1 ASP 76 HB2 0.03 0.05 0.22 -0.04 2.71 2.98 3k0xA1 ASP 76 HB3 0.03 0.07 0.08 -0.04 2.70 2.83 3k0xA1 VAL 77 H 0.03 0.55 0.30 -0.55 8.24 8.58 3k0xA1 VAL 77 HA 0.01 0.04 0.49 -0.75 4.13 3.91 3k0xA1 VAL 77 HB 0.01 0.00 0.07 -0.04 2.12 2.16 3k0xA1 VAL 77 HG13 -0.04 0.02 -0.26 -0.04 0.97 0.64 3k0xA1 VAL 77 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.69 3k0xA1 LEU 78 H -0.03 0.64 0.52 -0.55 8.37 8.96 3k0xA1 LEU 78 HA -0.00 0.14 0.83 -0.75 4.35 4.56 3k0xA1 LEU 78 HB2 -0.02 0.02 -0.06 -0.04 1.64 1.54 3k0xA1 LEU 78 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.58 3k0xA1 LEU 78 HG 0.01 -0.00 -0.20 -0.04 1.64 1.40 3k0xA1 LEU 78 HD13 0.00 -0.00 -0.17 -0.04 0.93 0.72 3k0xA1 LEU 78 HD23 0.01 0.02 -0.04 -0.04 0.89 0.83 3k0xA1 LEU 79 H -0.05 0.43 0.38 -0.55 8.37 8.59 3k0xA1 LEU 79 HA -0.03 0.13 0.69 -0.75 4.35 4.38 3k0xA1 LEU 79 HB2 -0.02 0.10 -0.22 -0.04 1.64 1.46 3k0xA1 LEU 79 HB3 -0.04 -0.08 -0.01 -0.04 1.64 1.48 3k0xA1 LEU 79 HG -0.04 -0.01 -0.24 -0.04 1.64 1.31 3k0xA1 LEU 79 HD13 -0.02 -0.03 0.09 -0.04 0.93 0.93 3k0xA1 LEU 79 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.76 3k0xA1 ILE 80 H -0.04 0.30 0.17 -0.55 8.25 8.13 3k0xA1 ILE 80 HA -0.09 0.30 1.04 -0.75 4.18 4.68 3k0xA1 ILE 80 HB -0.07 -0.00 0.07 -0.04 1.89 1.85 3k0xA1 ILE 80 HG12 -0.11 0.03 -0.11 -0.04 1.49 1.27 3k0xA1 ILE 80 HG13 -0.07 -0.08 -0.41 -0.04 1.21 0.61 3k0xA1 ILE 80 HG23 -0.09 -0.02 -0.21 -0.04 0.93 0.57 3k0xA1 ILE 80 HD13 -0.13 -0.00 -0.13 -0.04 0.88 0.57 3k0xA1 ARG 81 H -0.06 0.75 0.33 -0.55 8.46 8.93 3k0xA1 ARG 81 HA -0.03 0.16 0.87 -0.75 4.34 4.59 3k0xA1 ARG 81 HB2 -0.03 -0.03 0.06 -0.04 1.90 1.86 3k0xA1 ARG 81 HB3 -0.02 0.06 0.08 -0.04 1.80 1.89 3k0xA1 ARG 81 HG2 -0.03 -0.08 -0.41 -0.04 1.67 1.11 3k0xA1 ARG 81 HG3 -0.02 -0.00 -0.08 -0.04 1.67 1.52 3k0xA1 ARG 81 HD2 -0.01 -0.02 0.05 -0.04 3.22 3.19 3k0xA1 ARG 81 HD3 -0.02 0.09 0.18 -0.04 3.22 3.43 3k0xA1 SER 82 H -0.01 0.15 0.19 -0.55 8.46 8.24 3k0xA1 SER 82 HA 0.00 0.10 0.57 -0.75 4.49 4.41 3k0xA1 SER 82 HB2 -0.00 0.07 0.18 -0.04 3.95 4.15 3k0xA1 SER 82 HB3 0.00 0.03 0.17 -0.04 3.93 4.09 3k0xA1 ALA 83 H 0.05 0.41 0.28 -0.55 8.40 8.59 3k0xA1 ALA 83 HA 0.00 0.21 0.72 -0.75 4.34 4.52 3k0xA1 ALA 83 HB3 0.03 -0.01 -0.15 -0.04 1.41 1.24 3k0xA1 VAL 84 H 0.03 0.07 -0.02 -0.55 8.24 7.77 3k0xA1 VAL 84 HA 0.08 -0.02 0.51 -0.75 4.13 3.94 3k0xA1 VAL 84 HB 0.04 0.00 0.16 -0.04 2.12 2.28 3k0xA1 VAL 84 HG13 0.02 0.01 0.01 -0.04 0.97 0.96 3k0xA1 VAL 84 HG23 0.03 0.01 -0.03 -0.04 0.95 0.92 3k0xA1 GLY 85 H 0.04 0.10 0.24 -0.55 8.43 8.26 3k0xA1 GLY 85 HA2 -0.00 0.00 0.35 -0.51 4.01 3.85 3k0xA1 GLY 85 HA3 -0.00 0.09 0.41 -0.51 4.01 4.00 3k0xA1 ILE 86 H -0.05 0.40 -0.22 -0.55 8.25 7.83 3k0xA1 ILE 86 HA -0.06 0.04 0.28 -0.75 4.18 3.69 3k0xA1 ILE 86 HB -0.11 0.09 0.05 -0.04 1.89 1.87 3k0xA1 ILE 86 HG12 -0.30 -0.09 -0.40 -0.04 1.49 0.66 3k0xA1 ILE 86 HG13 -0.10 -0.08 -0.05 -0.04 1.21 0.95 3k0xA1 ILE 86 HG23 -0.33 -0.02 0.00 -0.04 0.93 0.54 3k0xA1 ILE 86 HD13 -0.30 0.00 -0.07 -0.04 0.88 0.46 3k0xA1 ASN 87 H -0.04 0.16 0.13 -0.55 8.53 8.22 3k0xA1 ASN 87 HA -0.07 0.16 0.77 -0.75 4.76 4.86 3k0xA1 ASN 87 HB2 -0.02 0.13 0.15 -0.04 2.88 3.10 3k0xA1 ASN 87 HB3 -0.00 -0.05 0.23 -0.04 2.79 2.93 3k0xA1 ASN 87 HD21 -0.01 0.02 0.03 -0.04 7.03 7.02 3k0xA1 ASN 87 HD22 -0.01 0.07 0.04 -0.04 7.74 7.80 3k0xA1 LEU 88 H -0.17 0.28 0.12 -0.55 8.37 8.06 3k0xA1 LEU 88 HA -0.15 0.05 0.24 -0.75 4.35 3.73 3k0xA1 LEU 88 HB2 -0.22 0.05 0.14 -0.04 1.64 1.56 3k0xA1 LEU 88 HB3 -0.28 -0.02 -0.00 -0.04 1.64 1.30 3k0xA1 LEU 88 HG -0.57 0.13 -0.04 -0.04 1.64 1.12 3k0xA1 LEU 88 HD13 -0.75 0.00 0.02 -0.04 0.93 0.17 3k0xA1 LEU 88 HD23 -1.13 -0.01 -0.06 -0.04 0.89 -0.36 3k0xA1 PRO 89 HA -0.01 0.09 0.44 -0.51 4.44 4.44 3k0xA1 PRO 89 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.22 3k0xA1 PRO 89 HB3 -0.02 0.08 0.05 -0.04 2.02 2.09 3k0xA1 PRO 89 HG2 -0.03 0.09 0.06 -0.04 2.03 2.10 3k0xA1 PRO 89 HG3 -0.04 0.06 0.05 -0.04 2.03 2.07 3k0xA1 PRO 89 HD2 -0.05 0.06 0.04 -0.04 3.68 3.70 3k0xA1 PRO 89 HD3 -0.09 0.09 0.17 -0.04 3.65 3.78 3k0xA1 ARG 90 H 0.00 0.12 -0.29 -0.55 8.46 7.75 3k0xA1 ARG 90 HA 0.01 0.09 0.57 -0.75 4.34 4.26 3k0xA1 ARG 90 HB2 0.02 0.05 0.08 -0.04 1.90 2.01 3k0xA1 ARG 90 HB3 0.01 0.03 0.01 -0.04 1.80 1.82 3k0xA1 ARG 90 HG2 -0.00 -0.03 -0.01 -0.04 1.67 1.58 3k0xA1 ARG 90 HG3 -0.00 0.00 0.03 -0.04 1.67 1.66 3k0xA1 ARG 90 HD2 -0.00 0.02 0.00 -0.04 3.22 3.20 3k0xA1 ARG 90 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 3k0xA1 TYR 91 H 0.13 0.56 -0.13 -0.55 8.29 8.30 3k0xA1 TYR 91 HA 0.00 0.03 0.38 -0.75 4.56 4.22 3k0xA1 TYR 91 HB2 -0.05 -0.00 0.05 -0.04 3.06 3.02 3k0xA1 TYR 91 HB3 -0.05 0.11 0.16 -0.04 2.98 3.16 3k0xA1 TYR 91 HD2 0.05 0.02 -0.09 -0.04 7.15 7.09 3k0xA1 TYR 91 HE2 0.15 -0.00 -0.07 -0.04 6.85 6.88 3k0xA1 ARG 92 H 0.15 0.46 -0.19 -0.55 8.46 8.33 3k0xA1 ARG 92 HA 0.30 -0.01 0.38 -0.75 4.34 4.25 3k0xA1 ARG 92 HB2 0.03 0.14 0.15 -0.04 1.90 2.18 3k0xA1 ARG 92 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.75 3k0xA1 ARG 92 HG2 0.15 -0.07 0.02 -0.04 1.67 1.73 3k0xA1 ARG 92 HG3 0.16 0.23 0.10 -0.04 1.67 2.13 3k0xA1 ARG 92 HD2 -0.05 0.00 -0.03 -0.04 3.22 3.10 3k0xA1 ARG 92 HD3 -0.18 -0.01 -0.01 -0.04 3.22 2.98 3k0xA1 GLN 93 H 0.02 0.44 -0.18 -0.55 8.47 8.21 3k0xA1 GLN 93 HA 0.02 0.03 0.45 -0.75 4.36 4.11 3k0xA1 GLN 93 HB2 -0.00 0.09 0.18 -0.04 2.15 2.37 3k0xA1 GLN 93 HB3 -0.00 -0.02 0.03 -0.04 2.02 1.99 3k0xA1 GLN 93 HG2 0.00 -0.03 0.03 -0.04 2.40 2.36 3k0xA1 GLN 93 HG3 0.01 0.15 0.12 -0.04 2.39 2.62 3k0xA1 GLN 93 HE21 -0.00 -0.04 -0.06 -0.04 6.97 6.82 3k0xA1 GLN 93 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 3k0xA1 MET 94 H -0.05 0.57 -0.13 -0.55 8.47 8.31 3k0xA1 MET 94 HA -0.05 0.04 0.46 -0.75 4.52 4.21 3k0xA1 MET 94 HB2 -0.12 0.07 0.16 -0.04 2.15 2.21 3k0xA1 MET 94 HB3 -0.08 -0.02 0.03 -0.04 2.03 1.92 3k0xA1 MET 94 HG2 -0.03 -0.02 0.01 -0.04 2.63 2.55 3k0xA1 MET 94 HG3 -0.02 0.13 0.08 -0.04 2.56 2.70 3k0xA1 MET 94 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.03 3k0xA1 VAL 95 H -0.24 0.56 -0.08 -0.55 8.24 7.94 3k0xA1 VAL 95 HA -0.25 0.05 0.33 -0.75 4.13 3.51 3k0xA1 VAL 95 HB -0.37 0.02 0.11 -0.04 2.12 1.84 3k0xA1 VAL 95 HG13 -0.82 -0.00 -0.26 -0.04 0.97 -0.16 3k0xA1 VAL 95 HG23 -0.80 0.02 -0.04 -0.04 0.95 0.09 3k0xA1 SER 96 H 0.03 0.55 -0.12 -0.55 8.46 8.37 3k0xA1 SER 96 HA 0.02 0.01 0.39 -0.75 4.49 4.15 3k0xA1 SER 96 HB2 0.07 0.11 0.15 -0.04 3.95 4.24 3k0xA1 SER 96 HB3 0.07 -0.03 0.02 -0.04 3.93 3.95 3k0xA1 GLU 97 H -0.03 0.44 -0.35 -0.55 8.60 8.11 3k0xA1 GLU 97 HA -0.01 0.01 0.40 -0.75 4.29 3.94 3k0xA1 GLU 97 HB2 -0.02 0.14 0.14 -0.04 2.09 2.31 3k0xA1 GLU 97 HB3 -0.03 0.06 0.10 -0.04 1.99 2.07 3k0xA1 GLU 97 HG2 -0.01 -0.06 -0.01 -0.04 2.34 2.21 3k0xA1 GLU 97 HG3 -0.02 0.01 -0.07 -0.04 2.34 2.23 3k0xA1 ARG 98 H -0.06 0.43 -0.13 -0.55 8.46 8.14 3k0xA1 ARG 98 HA -0.04 0.03 0.53 -0.75 4.34 4.11 3k0xA1 ARG 98 HB2 -0.09 0.16 0.19 -0.04 1.90 2.12 3k0xA1 ARG 98 HB3 -0.05 -0.04 0.08 -0.04 1.80 1.75 3k0xA1 ARG 98 HG2 -0.04 -0.06 0.05 -0.04 1.67 1.58 3k0xA1 ARG 98 HG3 -0.07 0.21 0.13 -0.04 1.67 1.89 3k0xA1 ARG 98 HD2 -0.09 -0.02 0.02 -0.04 3.22 3.09 3k0xA1 ARG 98 HD3 -0.05 -0.01 0.03 -0.04 3.22 3.15 3k0xA1 GLN 99 H -0.06 0.33 -0.17 -0.55 8.47 8.02 3k0xA1 GLN 99 HA -0.03 0.09 0.40 -0.75 4.36 4.06 3k0xA1 GLN 99 HB2 -0.02 0.01 0.09 -0.04 2.15 2.19 3k0xA1 GLN 99 HB3 -0.02 -0.05 0.07 -0.04 2.02 1.99 3k0xA1 GLN 99 HG2 -0.08 0.01 0.03 -0.04 2.40 2.32 3k0xA1 GLN 99 HG3 -0.13 0.19 0.08 -0.04 2.39 2.49 3k0xA1 GLN 99 HE21 -0.25 -0.30 0.08 -0.04 6.97 6.46 3k0xA1 GLN 99 HE22 -0.21 0.42 0.19 -0.04 7.69 8.05 3k0xA1 LYS 100 H -0.01 0.27 -0.43 -0.55 8.42 7.69 3k0xA1 LYS 100 HA 0.00 -0.04 0.48 -0.75 4.32 4.01 3k0xA1 LYS 100 HB2 -0.01 0.18 0.12 -0.04 1.87 2.12 3k0xA1 LYS 100 HB3 -0.00 -0.10 0.07 -0.04 1.79 1.72 3k0xA1 LYS 100 HG2 0.01 -0.09 0.04 -0.04 1.46 1.37 3k0xA1 LYS 100 HG3 0.01 0.41 0.07 -0.04 1.46 1.90 3k0xA1 LYS 100 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 3k0xA1 LYS 100 HD3 0.00 -0.04 0.01 -0.04 1.68 1.60 3k0xA1 LYS 100 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 3k0xA1 LYS 100 HE3 0.01 -0.04 -0.13 -0.04 2.99 2.79 3k0xA1 CYS 101 H -0.02 0.26 -0.55 -0.55 8.50 7.65 3k0xA1 CYS 101 HA -0.01 -0.15 0.17 -0.75 4.58 3.83 3k0xA1 CYS 101 HB2 -0.02 0.33 0.17 -0.04 2.97 3.41 3k0xA1 CYS 101 HB3 -0.01 -0.14 0.08 -0.04 2.97 2.85