============================================================================= 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 8 1.000 25.333 -4.017 18.923 -99.200 -91.000 HIS 25 0.900 27.754 3.858 19.494 -99.200 -91.000 PHE 27 1.000 22.894 7.950 16.545 -99.200 -91.000 PHE 28 1.000 21.613 2.086 22.870 -99.200 -91.000 PHE 30 1.000 15.275 3.586 24.260 -99.200 -91.000 TYR 42 0.840 18.933 14.310 21.734 -99.200 -91.000 TYR 49 0.840 22.724 11.682 29.407 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ka5B1 GLU 1 HA 0.01 -0.03 0.12 -0.75 4.29 3.64 3ka5B1 GLU 1 HB2 0.01 -0.01 0.04 -0.04 2.09 2.08 3ka5B1 GLU 1 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.91 3ka5B1 GLU 1 HG2 0.01 -0.01 -0.10 -0.04 2.34 2.20 3ka5B1 GLU 1 HG3 0.01 -0.01 0.14 -0.04 2.34 2.44 3ka5B1 ILE 2 H 0.01 0.30 0.03 -0.55 8.25 8.04 3ka5B1 ILE 2 HA 0.01 0.15 0.83 -0.75 4.18 4.42 3ka5B1 ILE 2 HB 0.01 -0.02 0.16 -0.04 1.89 2.00 3ka5B1 ILE 2 HG12 0.01 0.06 -0.04 -0.04 1.49 1.48 3ka5B1 ILE 2 HG13 0.01 -0.01 -0.11 -0.04 1.21 1.05 3ka5B1 ILE 2 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.73 3ka5B1 ILE 2 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 3ka5B1 VAL 3 H 0.02 0.19 -0.03 -0.55 8.24 7.87 3ka5B1 VAL 3 HA 0.02 0.11 0.72 -0.75 4.13 4.22 3ka5B1 VAL 3 HB 0.03 -0.01 0.09 -0.04 2.12 2.18 3ka5B1 VAL 3 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 3ka5B1 VAL 3 HG23 0.02 0.02 -0.12 -0.04 0.95 0.83 3ka5B1 LYS 4 H 0.02 0.19 0.15 -0.55 8.42 8.22 3ka5B1 LYS 4 HA 0.02 0.09 0.68 -0.75 4.32 4.36 3ka5B1 LYS 4 HB2 0.01 -0.02 0.14 -0.04 1.87 1.96 3ka5B1 LYS 4 HB3 0.01 0.02 -0.01 -0.04 1.79 1.77 3ka5B1 LYS 4 HG2 0.01 0.01 -0.08 -0.04 1.46 1.36 3ka5B1 LYS 4 HG3 0.01 0.08 -0.05 -0.04 1.46 1.46 3ka5B1 LYS 4 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 3ka5B1 LYS 4 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 3ka5B1 LYS 4 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 3ka5B1 LYS 4 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 3ka5B1 THR 5 H 0.03 0.25 0.20 -0.55 8.28 8.22 3ka5B1 THR 5 HA 0.03 0.16 0.80 -0.75 4.39 4.63 3ka5B1 THR 5 HB 0.06 0.03 0.06 -0.04 4.32 4.43 3ka5B1 THR 5 HG23 0.05 0.02 -0.28 -0.04 1.22 0.96 3ka5B1 LYS 6 H 0.03 0.14 0.10 -0.55 8.42 8.14 3ka5B1 LYS 6 HA 0.01 0.10 0.70 -0.75 4.32 4.38 3ka5B1 LYS 6 HB2 -0.00 -0.02 0.03 -0.04 1.87 1.84 3ka5B1 LYS 6 HB3 -0.00 0.02 0.03 -0.04 1.79 1.79 3ka5B1 LYS 6 HG2 -0.02 0.23 -0.10 -0.04 1.46 1.52 3ka5B1 LYS 6 HG3 -0.01 -0.06 0.06 -0.04 1.46 1.40 3ka5B1 LYS 6 HD2 -0.03 -0.00 -0.02 -0.04 1.69 1.60 3ka5B1 LYS 6 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 3ka5B1 LYS 6 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.84 3ka5B1 LYS 6 HE3 -0.06 0.13 -0.06 -0.04 2.99 2.95 3ka5B1 ARG 7 H -0.00 0.10 0.09 -0.55 8.46 8.09 3ka5B1 ARG 7 HA 0.01 -0.01 0.36 -0.75 4.34 3.94 3ka5B1 ARG 7 HB2 -0.02 -0.01 0.07 -0.04 1.90 1.90 3ka5B1 ARG 7 HB3 -0.03 0.03 -0.03 -0.04 1.80 1.74 3ka5B1 ARG 7 HG2 -0.07 -0.06 -0.23 -0.04 1.67 1.27 3ka5B1 ARG 7 HG3 -0.07 -0.06 -0.04 -0.04 1.67 1.47 3ka5B1 ARG 7 HD2 -0.05 -0.05 -0.41 -0.04 3.22 2.67 3ka5B1 ARG 7 HD3 -0.04 -0.06 -0.16 -0.04 3.22 2.92 3ka5B1 PHE 8 H 0.08 0.07 0.18 -0.55 8.34 8.12 3ka5B1 PHE 8 HA -0.04 0.12 0.40 -0.75 4.62 4.35 3ka5B1 PHE 8 HB2 -0.08 0.01 0.17 -0.04 3.15 3.21 3ka5B1 PHE 8 HB3 -0.11 -0.02 0.12 -0.04 3.06 3.01 3ka5B1 PHE 8 HD2 0.01 0.01 -0.06 -0.04 7.28 7.20 3ka5B1 PHE 8 HE2 0.02 -0.01 0.01 -0.04 7.38 7.36 3ka5B1 PHE 8 HZ 0.02 -0.01 0.01 -0.04 7.32 7.30 3ka5B1 ALA 9 H -0.05 0.11 -0.01 -0.55 8.40 7.90 3ka5B1 ALA 9 HA 0.06 0.04 0.58 -0.75 4.34 4.27 3ka5B1 ALA 9 HB3 0.07 0.04 0.14 -0.04 1.41 1.62 3ka5B1 ILE 10 H -0.07 0.21 0.22 -0.55 8.25 8.06 3ka5B1 ILE 10 HA -0.04 0.09 0.33 -0.75 4.18 3.81 3ka5B1 ILE 10 HB -0.06 -0.06 0.13 -0.04 1.89 1.86 3ka5B1 ILE 10 HG12 -0.09 0.03 -0.03 -0.04 1.49 1.35 3ka5B1 ILE 10 HG13 -0.16 0.24 0.09 -0.04 1.21 1.34 3ka5B1 ILE 10 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.73 3ka5B1 ILE 10 HD13 -0.11 -0.02 0.03 -0.04 0.88 0.73 3ka5B1 LYS 11 H 0.01 0.03 -0.01 -0.55 8.42 7.90 3ka5B1 LYS 11 HA 0.01 0.17 0.68 -0.75 4.32 4.43 3ka5B1 LYS 11 HB2 0.03 -0.02 0.06 -0.04 1.87 1.89 3ka5B1 LYS 11 HB3 0.02 0.07 0.04 -0.04 1.79 1.89 3ka5B1 LYS 11 HG2 -0.00 0.04 -0.03 -0.04 1.46 1.42 3ka5B1 LYS 11 HG3 -0.01 -0.12 -0.01 -0.04 1.46 1.28 3ka5B1 LYS 11 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 3ka5B1 LYS 11 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 3ka5B1 LYS 11 HE2 0.01 0.04 0.00 -0.04 2.99 3.00 3ka5B1 LYS 11 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 3ka5B1 PRO 12 HA 0.10 0.32 0.31 -0.51 4.44 4.66 3ka5B1 PRO 12 HB2 0.04 -0.01 0.07 -0.04 2.28 2.34 3ka5B1 PRO 12 HB3 0.05 -0.01 -0.13 -0.04 2.02 1.89 3ka5B1 PRO 12 HG2 0.02 0.03 0.03 -0.04 2.03 2.07 3ka5B1 PRO 12 HG3 0.02 0.06 -0.01 -0.04 2.03 2.05 3ka5B1 PRO 12 HD2 0.02 0.07 0.15 -0.04 3.68 3.88 3ka5B1 PRO 12 HD3 0.02 0.19 0.24 -0.04 3.65 4.06 3ka5B1 SER 14 HA 0.12 -0.10 0.29 -0.75 4.49 4.05 3ka5B1 SER 14 HB2 0.03 -0.02 0.11 -0.04 3.95 4.02 3ka5B1 SER 14 HB3 0.03 0.13 0.10 -0.04 3.93 4.16 3ka5B1 GLU 15 H 0.11 0.14 0.13 -0.55 8.60 8.44 3ka5B1 GLU 15 HA -0.09 0.12 0.39 -0.75 4.29 3.95 3ka5B1 GLU 15 HB2 0.08 0.07 0.01 -0.04 2.09 2.21 3ka5B1 GLU 15 HB3 0.23 0.02 0.09 -0.04 1.99 2.29 3ka5B1 GLU 15 HG2 0.07 -0.08 0.14 -0.04 2.34 2.42 3ka5B1 GLU 15 HG3 0.02 0.03 -0.03 -0.04 2.34 2.32 3ka5B1 GLU 16 H -0.03 0.07 -0.17 -0.55 8.60 7.92 3ka5B1 GLU 16 HA -0.11 0.11 0.41 -0.75 4.29 3.95 3ka5B1 GLU 16 HB2 -0.04 -0.03 0.04 -0.04 2.09 2.02 3ka5B1 GLU 16 HB3 -0.07 0.07 -0.05 -0.04 1.99 1.91 3ka5B1 GLU 16 HG2 -0.03 0.06 0.01 -0.04 2.34 2.34 3ka5B1 GLU 16 HG3 -0.04 0.04 0.01 -0.04 2.34 2.31 3ka5B1 GLU 17 H -0.09 0.10 -0.25 -0.55 8.60 7.81 3ka5B1 GLU 17 HA -0.12 0.05 0.43 -0.75 4.29 3.89 3ka5B1 GLU 17 HB2 -0.05 -0.06 0.09 -0.04 2.09 2.03 3ka5B1 GLU 17 HB3 -0.08 0.23 0.03 -0.04 1.99 2.13 3ka5B1 GLU 17 HG2 -0.09 -0.02 -0.11 -0.04 2.34 2.08 3ka5B1 GLU 17 HG3 -0.06 -0.04 0.03 -0.04 2.34 2.23 3ka5B1 ALA 18 H -0.32 0.40 -0.32 -0.55 8.40 7.61 3ka5B1 ALA 18 HA -0.36 0.03 0.35 -0.75 4.34 3.61 3ka5B1 ALA 18 HB3 -1.00 0.02 -0.01 -0.04 1.41 0.39 3ka5B1 VAL 19 H -0.30 0.39 -0.17 -0.55 8.24 7.61 3ka5B1 VAL 19 HA -0.35 0.03 0.36 -0.75 4.13 3.42 3ka5B1 VAL 19 HB -0.33 0.05 0.13 -0.04 2.12 1.93 3ka5B1 VAL 19 HG13 -1.01 -0.01 -0.13 -0.04 0.97 -0.22 3ka5B1 VAL 19 HG23 -0.29 0.02 0.01 -0.04 0.95 0.65 3ka5B1 LEU 20 H -0.25 0.37 -0.23 -0.55 8.37 7.71 3ka5B1 LEU 20 HA -0.19 0.02 0.41 -0.75 4.35 3.83 3ka5B1 LEU 20 HB2 -0.14 -0.02 0.10 -0.04 1.64 1.53 3ka5B1 LEU 20 HB3 -0.16 0.09 0.16 -0.04 1.64 1.69 3ka5B1 LEU 20 HG -0.11 0.00 -0.19 -0.04 1.64 1.30 3ka5B1 LEU 20 HD13 -0.08 -0.01 0.01 -0.04 0.93 0.81 3ka5B1 LEU 20 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.73 3ka5B1 GLU 21 H -0.32 0.59 -0.17 -0.55 8.60 8.15 3ka5B1 GLU 21 HA -0.24 -0.04 0.25 -0.75 4.29 3.50 3ka5B1 GLU 21 HB2 -0.70 0.14 0.14 -0.04 2.09 1.64 3ka5B1 GLU 21 HB3 -0.67 -0.08 0.09 -0.04 1.99 1.28 3ka5B1 GLU 21 HG2 -0.17 0.12 0.03 -0.04 2.34 2.27 3ka5B1 GLU 21 HG3 -0.08 -0.05 -0.04 -0.04 2.34 2.13 3ka5B1 GLU 23 HA -0.03 -0.07 0.37 -0.75 4.29 3.80 3ka5B1 GLU 23 HB2 -0.10 0.09 0.13 -0.04 2.09 2.17 3ka5B1 GLU 23 HB3 -0.03 -0.08 -0.01 -0.04 1.99 1.82 3ka5B1 GLU 23 HG2 -0.13 0.21 0.12 -0.04 2.34 2.51 3ka5B1 GLU 23 HG3 -0.01 -0.09 0.02 -0.04 2.34 2.22 3ka5B1 LEU 24 H -0.13 0.73 -0.46 -0.55 8.37 7.96 3ka5B1 LEU 24 HA -0.05 -0.02 0.41 -0.75 4.35 3.95 3ka5B1 LEU 24 HB2 -0.10 0.05 0.08 -0.04 1.64 1.63 3ka5B1 LEU 24 HB3 -0.05 -0.09 0.02 -0.04 1.64 1.48 3ka5B1 LEU 24 HG -0.09 0.22 0.00 -0.04 1.64 1.73 3ka5B1 LEU 24 HD13 -0.07 -0.04 -0.10 -0.04 0.93 0.67 3ka5B1 LEU 24 HD23 -0.04 -0.03 -0.00 -0.04 0.89 0.77 3ka5B1 LEU 25 H -0.10 0.60 0.20 -0.55 8.37 8.52 3ka5B1 LEU 25 HA -0.01 0.09 0.65 -0.75 4.35 4.33 3ka5B1 LEU 25 HB2 -0.05 0.06 0.06 -0.04 1.64 1.67 3ka5B1 LEU 25 HB3 0.03 -0.08 0.09 -0.04 1.64 1.64 3ka5B1 LEU 25 HG -0.09 0.05 0.05 -0.04 1.64 1.60 3ka5B1 LEU 25 HD13 -0.05 -0.03 0.03 -0.04 0.93 0.84 3ka5B1 LEU 25 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.81 3ka5B1 GLY 26 H -0.01 0.25 -0.34 -0.55 8.43 7.78 3ka5B1 GLY 26 HA2 -0.02 0.09 0.28 -0.51 4.01 3.84 3ka5B1 GLY 26 HA3 -0.05 0.05 0.47 -0.51 4.01 3.98 3ka5B1 HIS 27 H 0.12 0.10 -0.13 -0.55 8.41 7.95 3ka5B1 HIS 27 HA -0.06 0.18 0.86 -0.75 4.63 4.86 3ka5B1 HIS 27 HB2 -0.05 0.03 -0.04 -0.04 3.26 3.17 3ka5B1 HIS 27 HB3 -0.19 -0.05 0.15 -0.04 3.20 3.07 3ka5B1 HIS 27 HD2 -0.09 0.03 -0.44 -0.04 6.97 6.43 3ka5B1 HIS 27 HE1 -0.14 -0.04 0.00 -0.04 7.75 7.53 3ka5B1 ASN 28 H 0.02 0.10 0.20 -0.55 8.53 8.31 3ka5B1 ASN 28 HA 0.14 0.17 0.74 -0.75 4.76 5.06 3ka5B1 ASN 28 HB2 0.20 -0.02 0.11 -0.04 2.88 3.13 3ka5B1 ASN 28 HB3 0.20 -0.01 0.12 -0.04 2.79 3.06 3ka5B1 ASN 28 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 3ka5B1 ASN 28 HD22 0.09 -0.02 0.03 -0.04 7.74 7.79 3ka5B1 PHE 29 H -0.04 0.21 0.13 -0.55 8.34 8.09 3ka5B1 PHE 29 HA 0.25 0.25 0.71 -0.75 4.62 5.08 3ka5B1 PHE 29 HB2 0.18 0.04 0.09 -0.04 3.15 3.42 3ka5B1 PHE 29 HB3 0.16 0.03 -0.11 -0.04 3.06 3.09 3ka5B1 PHE 29 HD2 0.10 -0.02 -0.21 -0.04 7.28 7.12 3ka5B1 PHE 29 HE2 0.05 -0.01 -0.05 -0.04 7.38 7.34 3ka5B1 PHE 29 HZ 0.06 0.02 -0.03 -0.04 7.32 7.32 3ka5B1 PHE 30 H 0.47 0.61 0.25 -0.55 8.34 9.12 3ka5B1 PHE 30 HA -0.04 0.06 0.78 -0.75 4.62 4.66 3ka5B1 PHE 30 HB2 -0.03 0.07 -0.37 -0.04 3.15 2.78 3ka5B1 PHE 30 HB3 0.03 -0.05 -0.01 -0.04 3.06 2.99 3ka5B1 PHE 30 HD2 -0.18 -0.04 -0.09 -0.04 7.28 6.93 3ka5B1 PHE 30 HE2 -0.09 -0.03 -0.03 -0.04 7.38 7.19 3ka5B1 PHE 30 HZ 0.02 -0.03 0.01 -0.04 7.32 7.28 3ka5B1 VAL 31 H -0.20 0.13 0.18 -0.55 8.24 7.80 3ka5B1 VAL 31 HA 0.15 0.24 0.95 -0.75 4.13 4.72 3ka5B1 VAL 31 HB -0.05 -0.08 0.14 -0.04 2.12 2.09 3ka5B1 VAL 31 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 3ka5B1 VAL 31 HG23 0.20 0.00 -0.02 -0.04 0.95 1.09 3ka5B1 PHE 32 H -0.00 0.67 0.41 -0.55 8.34 8.87 3ka5B1 PHE 32 HA -0.11 0.20 0.64 -0.75 4.62 4.60 3ka5B1 PHE 32 HB2 0.06 0.06 0.00 -0.04 3.15 3.24 3ka5B1 PHE 32 HB3 0.01 0.05 -0.35 -0.04 3.06 2.73 3ka5B1 PHE 32 HD2 0.10 0.14 -0.27 -0.04 7.28 7.21 3ka5B1 PHE 32 HE2 0.08 -0.10 -0.26 -0.04 7.38 7.05 3ka5B1 PHE 32 HZ 0.06 -0.08 -0.10 -0.04 7.32 7.16 3ka5B1 GLN 33 H 0.10 0.32 0.01 -0.55 8.47 8.36 3ka5B1 GLN 33 HA -0.15 0.09 0.51 -0.75 4.36 4.05 3ka5B1 GLN 33 HB2 -0.02 0.06 -0.07 -0.04 2.15 2.08 3ka5B1 GLN 33 HB3 0.03 0.01 -0.07 -0.04 2.02 1.96 3ka5B1 GLN 33 HG2 0.00 0.03 -0.13 -0.04 2.40 2.25 3ka5B1 GLN 33 HG3 -0.01 -0.04 -0.48 -0.04 2.39 1.83 3ka5B1 GLN 33 HE21 -0.02 0.03 -0.07 -0.04 6.97 6.86 3ka5B1 GLN 33 HE22 -0.01 -0.01 -0.07 -0.04 7.69 7.56 3ka5B1 ASN 34 H -0.28 0.79 0.25 -0.55 8.53 8.74 3ka5B1 ASN 34 HA 0.17 0.06 0.50 -0.75 4.76 4.74 3ka5B1 ASN 34 HB2 -0.32 0.13 0.11 -0.04 2.88 2.77 3ka5B1 ASN 34 HB3 -0.09 -0.09 0.21 -0.04 2.79 2.78 3ka5B1 ASN 34 HD21 0.12 -0.02 0.02 -0.04 7.03 7.10 3ka5B1 ASN 34 HD22 0.04 0.11 -0.01 -0.04 7.74 7.85 3ka5B1 GLY 35 H 0.14 0.26 0.24 -0.55 8.43 8.52 3ka5B1 GLY 35 HA2 0.04 0.13 0.38 -0.51 4.01 4.04 3ka5B1 GLY 35 HA3 0.06 0.12 0.28 -0.51 4.01 3.95 3ka5B1 ASP 36 H 0.06 -0.05 -0.31 -0.55 8.40 7.55 3ka5B1 ASP 36 HA 0.03 0.20 0.61 -0.75 4.63 4.71 3ka5B1 ASP 36 HB2 0.04 -0.02 0.07 -0.04 2.71 2.76 3ka5B1 ASP 36 HB3 0.05 -0.08 0.07 -0.04 2.70 2.69 3ka5B1 SER 37 H 0.01 0.01 -0.09 -0.55 8.46 7.84 3ka5B1 SER 37 HA 0.00 0.28 0.89 -0.75 4.49 4.91 3ka5B1 SER 37 HB2 -0.01 0.05 0.09 -0.04 3.95 4.05 3ka5B1 SER 37 HB3 0.00 -0.01 -0.05 -0.04 3.93 3.83 3ka5B1 ASN 38 H -0.00 0.24 -0.08 -0.55 8.53 8.15 3ka5B1 ASN 38 HA -0.01 0.05 0.25 -0.75 4.76 4.29 3ka5B1 ASN 38 HB2 -0.01 0.22 -0.09 -0.04 2.88 2.95 3ka5B1 ASN 38 HB3 -0.01 -0.04 0.18 -0.04 2.79 2.88 3ka5B1 ASN 38 HD21 0.00 -0.00 -0.07 -0.04 7.03 6.92 3ka5B1 ASN 38 HD22 -0.00 -0.01 -0.07 -0.04 7.74 7.62 3ka5B1 GLU 39 H -0.05 -0.01 -0.27 -0.55 8.60 7.71 3ka5B1 GLU 39 HA -0.05 0.23 0.97 -0.75 4.29 4.68 3ka5B1 GLU 39 HB2 -0.06 -0.09 -0.04 -0.04 2.09 1.86 3ka5B1 GLU 39 HB3 -0.05 0.03 0.09 -0.04 1.99 2.02 3ka5B1 GLU 39 HG2 -0.03 0.04 -0.09 -0.04 2.34 2.22 3ka5B1 GLU 39 HG3 -0.03 0.32 -0.31 -0.04 2.34 2.28 3ka5B1 VAL 40 H -0.08 0.15 0.18 -0.55 8.24 7.93 3ka5B1 VAL 40 HA -0.21 0.17 0.72 -0.75 4.13 4.06 3ka5B1 VAL 40 HB -0.07 -0.03 0.15 -0.04 2.12 2.13 3ka5B1 VAL 40 HG13 -0.08 0.00 -0.12 -0.04 0.97 0.73 3ka5B1 VAL 40 HG23 -0.06 0.00 -0.02 -0.04 0.95 0.83 3ka5B1 ASN 41 H -0.50 0.73 0.52 -0.55 8.53 8.73 3ka5B1 ASN 41 HA -0.11 0.28 0.95 -0.75 4.76 5.12 3ka5B1 ASN 41 HB2 -1.02 -0.07 0.04 -0.04 2.88 1.79 3ka5B1 ASN 41 HB3 -0.08 -0.02 0.07 -0.04 2.79 2.72 3ka5B1 ASN 41 HD21 -0.08 -0.10 -0.11 -0.04 7.03 6.69 3ka5B1 ASN 41 HD22 -0.14 0.45 -0.47 -0.04 7.74 7.54 3ka5B1 VAL 42 H 0.10 0.45 0.31 -0.55 8.24 8.56 3ka5B1 VAL 42 HA 0.30 0.32 1.08 -0.75 4.13 5.07 3ka5B1 VAL 42 HB 0.14 -0.07 0.09 -0.04 2.12 2.24 3ka5B1 VAL 42 HG13 0.25 0.01 -0.20 -0.04 0.97 0.99 3ka5B1 VAL 42 HG23 0.05 -0.01 -0.23 -0.04 0.95 0.72 3ka5B1 VAL 43 H 0.44 0.56 0.33 -0.55 8.24 9.02 3ka5B1 VAL 43 HA 0.24 0.33 1.17 -0.75 4.13 5.12 3ka5B1 VAL 43 HB 0.06 0.05 0.05 -0.04 2.12 2.24 3ka5B1 VAL 43 HG13 0.18 -0.02 -0.04 -0.04 0.97 1.06 3ka5B1 VAL 43 HG23 0.14 0.01 -0.13 -0.04 0.95 0.93 3ka5B1 TYR 44 H -0.07 0.51 0.39 -0.55 8.29 8.57 3ka5B1 TYR 44 HA 0.23 0.19 0.64 -0.75 4.56 4.87 3ka5B1 TYR 44 HB2 0.18 0.16 0.18 -0.04 3.06 3.53 3ka5B1 TYR 44 HB3 0.21 -0.02 -0.17 -0.04 2.98 2.96 3ka5B1 TYR 44 HD2 0.10 0.13 -0.40 -0.04 7.15 6.94 3ka5B1 TYR 44 HE2 0.05 -0.02 -0.24 -0.04 6.85 6.61 3ka5B1 LYS 45 H 0.30 0.50 0.27 -0.55 8.42 8.94 3ka5B1 LYS 45 HA 0.02 0.13 0.95 -0.75 4.32 4.67 3ka5B1 LYS 45 HB2 0.21 0.06 0.08 -0.04 1.87 2.18 3ka5B1 LYS 45 HB3 0.12 -0.02 0.17 -0.04 1.79 2.02 3ka5B1 LYS 45 HG2 -0.05 -0.07 -0.16 -0.04 1.46 1.14 3ka5B1 LYS 45 HG3 -0.28 0.09 0.04 -0.04 1.46 1.27 3ka5B1 LYS 45 HD2 0.14 0.06 0.00 -0.04 1.69 1.86 3ka5B1 LYS 45 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.63 3ka5B1 LYS 45 HE2 -0.08 -0.07 -0.02 -0.04 2.99 2.78 3ka5B1 LYS 45 HE3 -0.21 0.07 -0.00 -0.04 2.99 2.80 3ka5B1 ARG 46 H -0.11 0.48 0.23 -0.55 8.46 8.50 3ka5B1 ARG 46 HA 0.15 0.18 0.92 -0.75 4.34 4.84 3ka5B1 ARG 46 HB2 0.07 0.01 -0.19 -0.04 1.90 1.75 3ka5B1 ARG 46 HB3 0.27 0.02 -0.11 -0.04 1.80 1.94 3ka5B1 ARG 46 HG2 -0.18 -0.02 -0.18 -0.04 1.67 1.26 3ka5B1 ARG 46 HG3 -0.09 0.01 -0.19 -0.04 1.67 1.36 3ka5B1 ARG 46 HD2 0.07 0.00 -0.19 -0.04 3.22 3.06 3ka5B1 ARG 46 HD3 -0.10 0.04 -0.45 -0.04 3.22 2.68 3ka5B1 LYS 47 H 0.05 0.19 0.09 -0.55 8.42 8.19 3ka5B1 LYS 47 HA -0.01 0.04 0.44 -0.75 4.32 4.04 3ka5B1 LYS 47 HB2 0.02 -0.01 0.21 -0.04 1.87 2.05 3ka5B1 LYS 47 HB3 0.01 0.03 0.16 -0.04 1.79 1.94 3ka5B1 LYS 47 HG2 0.02 0.02 0.05 -0.04 1.46 1.51 3ka5B1 LYS 47 HG3 0.02 0.01 0.06 -0.04 1.46 1.50 3ka5B1 LYS 47 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 3ka5B1 LYS 47 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 3ka5B1 LYS 47 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 3ka5B1 LYS 47 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 3ka5B1 ASP 48 H -0.05 -0.07 0.56 -0.55 8.40 8.29 3ka5B1 ASP 48 HA -0.02 0.08 0.46 -0.75 4.63 4.39 3ka5B1 ASP 48 HB2 -0.01 0.16 -0.12 -0.04 2.71 2.70 3ka5B1 ASP 48 HB3 -0.03 -0.02 -0.27 -0.04 2.70 2.34 3ka5B1 GLY 49 H -0.10 0.09 0.34 -0.55 8.43 8.23 3ka5B1 GLY 49 HA2 -0.13 0.02 0.44 -0.51 4.01 3.82 3ka5B1 GLY 49 HA3 -0.09 0.17 0.80 -0.51 4.01 4.37 3ka5B1 ASN 50 H -0.12 0.05 -0.45 -0.55 8.53 7.47 3ka5B1 ASN 50 HA -0.19 0.14 0.59 -0.75 4.76 4.54 3ka5B1 ASN 50 HB2 -0.07 -0.03 -0.03 -0.04 2.88 2.71 3ka5B1 ASN 50 HB3 -0.05 0.03 0.15 -0.04 2.79 2.88 3ka5B1 ASN 50 HD21 -0.02 0.00 -0.00 -0.04 7.03 6.97 3ka5B1 ASN 50 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.62 3ka5B1 TYR 51 H 0.01 0.16 0.22 -0.55 8.29 8.13 3ka5B1 TYR 51 HA -0.17 0.20 1.06 -0.75 4.56 4.89 3ka5B1 TYR 51 HB2 -0.08 -0.08 0.08 -0.04 3.06 2.94 3ka5B1 TYR 51 HB3 -0.11 0.07 0.08 -0.04 2.98 2.97 3ka5B1 TYR 51 HD2 -0.05 -0.01 -0.06 -0.04 7.15 6.99 3ka5B1 TYR 51 HE2 -0.03 0.00 -0.03 -0.04 6.85 6.76 3ka5B1 GLY 52 H -0.54 0.70 0.37 -0.55 8.43 8.41 3ka5B1 GLY 52 HA2 -0.16 0.17 0.96 -0.51 4.01 4.47 3ka5B1 GLY 52 HA3 -0.83 0.02 0.26 -0.51 4.01 2.96 3ka5B1 LEU 53 H 0.04 0.24 0.15 -0.55 8.37 8.26 3ka5B1 LEU 53 HA 0.17 0.25 0.96 -0.75 4.35 4.98 3ka5B1 LEU 53 HB2 0.10 0.00 -0.09 -0.04 1.64 1.61 3ka5B1 LEU 53 HB3 0.08 -0.02 0.12 -0.04 1.64 1.78 3ka5B1 LEU 53 HG 0.12 0.04 -0.37 -0.04 1.64 1.39 3ka5B1 LEU 53 HD13 0.29 0.00 -0.10 -0.04 0.93 1.09 3ka5B1 LEU 53 HD23 0.10 -0.02 -0.05 -0.04 0.89 0.87 3ka5B1 ILE 54 H 0.22 0.81 0.33 -0.55 8.25 9.06 3ka5B1 ILE 54 HA 0.12 0.12 0.86 -0.75 4.18 4.52 3ka5B1 ILE 54 HB 0.11 -0.06 0.18 -0.04 1.89 2.07 3ka5B1 ILE 54 HG12 0.16 0.01 -0.09 -0.04 1.49 1.53 3ka5B1 ILE 54 HG13 0.40 -0.00 -0.15 -0.04 1.21 1.41 3ka5B1 ILE 54 HG23 0.03 0.01 -0.10 -0.04 0.93 0.82 3ka5B1 ILE 54 HD13 -0.11 -0.00 -0.09 -0.04 0.88 0.64 3ka5B1 GLU 55 H 0.05 0.23 0.18 -0.55 8.60 8.51 3ka5B1 GLU 55 HA -0.01 0.23 0.95 -0.75 4.29 4.71 3ka5B1 GLU 55 HB2 0.02 0.00 -0.08 -0.04 2.09 1.99 3ka5B1 GLU 55 HB3 0.00 0.05 0.11 -0.04 1.99 2.11 3ka5B1 GLU 55 HG2 0.03 -0.01 -0.19 -0.04 2.34 2.13 3ka5B1 GLU 55 HG3 0.05 0.01 -0.24 -0.04 2.34 2.12 3ka5B1 PRO 56 HA -0.01 0.08 0.49 -0.51 4.44 4.49 3ka5B1 PRO 56 HB2 -0.01 0.02 0.03 -0.04 2.28 2.27 3ka5B1 PRO 56 HB3 -0.02 0.03 0.12 -0.04 2.02 2.11 3ka5B1 PRO 56 HG2 -0.02 -0.00 0.09 -0.04 2.03 2.06 3ka5B1 PRO 56 HG3 -0.03 0.03 0.09 -0.04 2.03 2.08 3ka5B1 PRO 56 HD2 -0.03 0.05 0.24 -0.04 3.68 3.91 3ka5B1 PRO 56 HD3 -0.04 0.36 0.24 -0.04 3.65 4.17 3ka5B1 GLU 57 H -0.00 0.22 -0.09 -0.55 8.60 8.18 3ka5B1 GLU 57 HA 0.00 0.13 0.52 -0.75 4.29 4.19 3ka5B1 GLU 57 HB2 -0.00 -0.04 -0.14 -0.04 2.09 1.86 3ka5B1 GLU 57 HB3 0.00 0.05 0.01 -0.04 1.99 2.00 3ka5B1 GLU 57 HG2 -0.00 -0.03 0.09 -0.04 2.34 2.36 3ka5B1 GLU 57 HG3 -0.00 0.34 -0.35 -0.04 2.34 2.29 3ka5B1 LEU 58 H 0.01 0.17 0.12 -0.55 8.37 8.12 3ka5B1 LEU 58 HA 0.01 0.10 0.67 -0.75 4.35 4.38 3ka5B1 LEU 58 HB2 0.01 0.01 0.11 -0.04 1.64 1.73 3ka5B1 LEU 58 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 3ka5B1 LEU 58 HG 0.01 -0.04 -0.06 -0.04 1.64 1.51 3ka5B1 LEU 58 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 3ka5B1 LEU 58 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 3ka5B1 GLU 59 H 0.01 0.17 0.06 -0.55 8.60 8.29 3ka5B1 GLU 59 HA 0.00 0.23 0.52 -0.75 4.29 4.29 3ka5B1 GLU 59 HB2 0.01 -0.02 0.09 -0.04 2.09 2.12 3ka5B1 GLU 59 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 3ka5B1 GLU 59 HG2 0.00 0.03 -0.02 -0.04 2.34 2.32 3ka5B1 GLU 59 HG3 0.00 0.05 -0.12 -0.04 2.34 2.24