============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 24 0.900 2.603 8.893 19.121 -99.200 -91.000 PHE 26 1.000 -0.053 2.457 16.533 -99.200 -91.000 TYR 27 0.840 6.850 6.968 13.139 -99.200 -91.000 TYR 29 0.840 8.888 2.260 9.184 -99.200 -91.000 TYR 41 0.840 4.732 -4.511 17.443 -99.200 -91.000 TYR 48 0.840 12.165 -0.696 20.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k2tA1 GLU 1 HA -0.02 -0.04 0.10 -0.75 4.29 3.58 3k2tA1 GLU 1 HB2 -0.03 0.00 0.04 -0.04 2.09 2.06 3k2tA1 GLU 1 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.93 3k2tA1 GLU 1 HG2 -0.02 -0.01 0.07 -0.04 2.34 2.35 3k2tA1 GLU 1 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 3k2tA1 ILE 2 H 0.01 0.22 -0.08 -0.55 8.25 7.84 3k2tA1 ILE 2 HA 0.01 -0.01 0.37 -0.75 4.18 3.80 3k2tA1 ILE 2 HB 0.01 -0.05 -0.13 -0.04 1.89 1.67 3k2tA1 ILE 2 HG12 0.00 -0.08 0.18 -0.04 1.49 1.55 3k2tA1 ILE 2 HG13 -0.00 0.69 0.37 -0.04 1.21 2.23 3k2tA1 ILE 2 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.72 3k2tA1 ILE 2 HD13 -0.00 -0.04 -0.00 -0.04 0.88 0.79 3k2tA1 VAL 3 H 0.02 0.24 0.15 -0.55 8.24 8.10 3k2tA1 VAL 3 HA 0.05 0.19 0.85 -0.75 4.13 4.47 3k2tA1 VAL 3 HB 0.02 0.02 -0.04 -0.04 2.12 2.08 3k2tA1 VAL 3 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.79 3k2tA1 VAL 3 HG23 0.05 -0.00 -0.16 -0.04 0.95 0.81 3k2tA1 ARG 4 H 0.02 0.09 0.09 -0.55 8.46 8.10 3k2tA1 ARG 4 HA 0.01 0.16 0.59 -0.75 4.34 4.35 3k2tA1 THR 5 H 0.01 0.10 -0.01 -0.55 8.28 7.82 3k2tA1 THR 5 HA 0.01 0.01 0.34 -0.75 4.39 3.99 3k2tA1 THR 5 HB 0.01 0.29 0.22 -0.04 4.32 4.80 3k2tA1 THR 5 HG23 0.00 -0.05 -0.29 -0.04 1.22 0.85 3k2tA1 LYS 6 H 0.01 0.16 0.10 -0.55 8.42 8.13 3k2tA1 LYS 6 HA -0.00 0.04 0.58 -0.75 4.32 4.18 3k2tA1 GLN 7 H -0.00 0.14 0.12 -0.55 8.47 8.19 3k2tA1 GLN 7 HA -0.00 0.03 0.21 -0.75 4.36 3.85 3k2tA1 GLN 7 HB2 0.00 -0.06 -0.23 -0.04 2.15 1.82 3k2tA1 GLN 7 HB3 0.00 0.23 0.15 -0.04 2.02 2.36 3k2tA1 GLN 7 HG2 0.00 -0.00 0.01 -0.04 2.40 2.37 3k2tA1 GLN 7 HG3 0.00 0.01 0.06 -0.04 2.39 2.42 3k2tA1 GLN 7 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.94 3k2tA1 GLN 7 HE22 -0.00 0.01 0.03 -0.04 7.69 7.69 3k2tA1 LYS 11 HA 0.03 -0.04 0.20 -0.75 4.32 3.76 3k2tA1 PRO 12 HA 0.12 0.14 0.55 -0.51 4.44 4.74 3k2tA1 PRO 12 HB2 0.06 -0.07 -0.22 -0.04 2.28 2.01 3k2tA1 PRO 12 HB3 0.05 0.04 -0.06 -0.04 2.02 2.01 3k2tA1 PRO 12 HG2 0.04 -0.03 0.06 -0.04 2.03 2.05 3k2tA1 PRO 12 HG3 0.03 0.05 0.05 -0.04 2.03 2.11 3k2tA1 PRO 12 HD2 0.03 0.07 0.17 -0.04 3.68 3.91 3k2tA1 PRO 12 HD3 0.03 0.12 0.10 -0.04 3.65 3.86 3k2tA1 MET 13 H 0.22 0.58 0.31 -0.55 8.47 9.03 3k2tA1 MET 13 HA 0.05 0.11 0.69 -0.75 4.52 4.62 3k2tA1 MET 13 HB2 -0.04 -0.17 0.10 -0.04 2.15 2.00 3k2tA1 MET 13 HB3 0.02 0.18 -0.17 -0.04 2.03 2.03 3k2tA1 MET 13 HG2 0.17 0.11 -0.01 -0.04 2.63 2.85 3k2tA1 MET 13 HG3 -0.16 -0.08 -0.19 -0.04 2.56 2.09 3k2tA1 MET 13 HE3 0.17 0.04 -0.03 -0.04 2.10 2.24 3k2tA1 ASP 14 H 0.00 0.15 0.18 -0.55 8.40 8.18 3k2tA1 ASP 14 HA 0.13 0.13 0.92 -0.75 4.63 5.06 3k2tA1 ASP 14 HB2 0.03 -0.03 0.20 -0.04 2.71 2.87 3k2tA1 ASP 14 HB3 0.03 0.07 0.11 -0.04 2.70 2.87 3k2tA1 SER 15 H 0.07 0.17 0.15 -0.55 8.46 8.31 3k2tA1 SER 15 HA -0.03 0.11 0.32 -0.75 4.49 4.14 3k2tA1 SER 15 HB2 0.00 0.09 -0.02 -0.04 3.95 3.98 3k2tA1 SER 15 HB3 0.09 0.05 0.10 -0.04 3.93 4.13 3k2tA1 GLU 16 H -0.05 0.09 -0.11 -0.55 8.60 7.98 3k2tA1 GLU 16 HA -0.14 0.10 0.36 -0.75 4.29 3.86 3k2tA1 GLU 16 HB2 -0.05 0.01 0.09 -0.04 2.09 2.10 3k2tA1 GLU 16 HB3 -0.06 -0.02 0.03 -0.04 1.99 1.90 3k2tA1 GLU 16 HG2 -0.07 0.04 -0.15 -0.04 2.34 2.12 3k2tA1 GLU 16 HG3 -0.08 0.02 0.06 -0.04 2.34 2.30 3k2tA1 GLU 17 H -0.12 0.12 -0.29 -0.55 8.60 7.77 3k2tA1 GLU 17 HA -0.13 0.12 0.55 -0.75 4.29 4.07 3k2tA1 GLU 17 HB2 -0.10 -0.05 0.14 -0.04 2.09 2.05 3k2tA1 GLU 17 HB3 -0.10 0.11 -0.01 -0.04 1.99 1.95 3k2tA1 GLU 17 HG2 -0.06 0.10 0.03 -0.04 2.34 2.37 3k2tA1 GLU 17 HG3 -0.07 -0.04 -0.03 -0.04 2.34 2.16 3k2tA1 ALA 18 H -0.32 0.37 -0.15 -0.55 8.40 7.75 3k2tA1 ALA 18 HA -0.46 0.11 0.37 -0.75 4.34 3.61 3k2tA1 ALA 18 HB3 -0.77 0.03 -0.03 -0.04 1.41 0.60 3k2tA1 VAL 19 H -0.30 0.42 -0.17 -0.55 8.24 7.64 3k2tA1 VAL 19 HA -0.32 0.05 0.35 -0.75 4.13 3.45 3k2tA1 VAL 19 HB -0.33 0.09 0.10 -0.04 2.12 1.94 3k2tA1 VAL 19 HG13 -0.61 0.01 -0.20 -0.04 0.97 0.13 3k2tA1 VAL 19 HG23 -0.53 0.01 -0.04 -0.04 0.95 0.35 3k2tA1 LEU 20 H -0.24 0.31 -0.30 -0.55 8.37 7.59 3k2tA1 LEU 20 HA -0.15 0.03 0.39 -0.75 4.35 3.87 3k2tA1 LEU 20 HB2 -0.13 -0.01 0.13 -0.04 1.64 1.59 3k2tA1 LEU 20 HB3 -0.16 0.15 0.18 -0.04 1.64 1.77 3k2tA1 LEU 20 HG -0.12 0.04 -0.21 -0.04 1.64 1.32 3k2tA1 LEU 20 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.83 3k2tA1 LEU 20 HD23 -0.08 -0.01 -0.00 -0.04 0.89 0.76 3k2tA1 GLN 21 H -0.35 0.40 -0.22 -0.55 8.47 7.76 3k2tA1 GLN 21 HA -0.24 0.07 0.42 -0.75 4.36 3.86 3k2tA1 GLN 21 HB2 -1.00 0.05 0.11 -0.04 2.15 1.26 3k2tA1 GLN 21 HB3 -0.47 0.01 0.01 -0.04 2.02 1.53 3k2tA1 GLN 21 HG2 -0.25 0.22 0.08 -0.04 2.40 2.41 3k2tA1 GLN 21 HG3 -0.15 -0.01 -0.01 -0.04 2.39 2.18 3k2tA1 GLN 21 HE21 -0.08 0.01 -0.06 -0.04 6.97 6.79 3k2tA1 GLN 21 HE22 -0.12 -0.02 -0.03 -0.04 7.69 7.48 3k2tA1 MET 22 H -0.52 0.59 -0.19 -0.55 8.47 7.82 3k2tA1 MET 22 HA -0.17 -0.01 0.34 -0.75 4.52 3.92 3k2tA1 MET 22 HB2 -0.16 -0.01 -0.04 -0.04 2.15 1.90 3k2tA1 MET 22 HB3 -0.17 0.12 0.10 -0.04 2.03 2.04 3k2tA1 MET 22 HG2 0.05 0.21 -0.33 -0.04 2.63 2.52 3k2tA1 MET 22 HG3 0.13 -0.08 -0.38 -0.04 2.56 2.18 3k2tA1 MET 22 HE3 0.15 0.01 -0.20 -0.04 2.10 2.03 3k2tA1 ASN 23 H -0.16 0.52 -0.21 -0.55 8.53 8.13 3k2tA1 ASN 23 HA -0.04 0.07 0.56 -0.75 4.76 4.58 3k2tA1 ASN 23 HB2 -0.07 0.08 0.11 -0.04 2.88 2.96 3k2tA1 ASN 23 HB3 -0.02 -0.03 0.01 -0.04 2.79 2.70 3k2tA1 ASN 23 HD21 0.10 -0.09 -0.06 -0.04 7.03 6.94 3k2tA1 ASN 23 HD22 -0.05 -0.02 -0.08 -0.04 7.74 7.55 3k2tA1 LEU 24 H -0.14 0.53 -0.05 -0.55 8.37 8.16 3k2tA1 LEU 24 HA -0.08 -0.01 0.41 -0.75 4.35 3.92 3k2tA1 LEU 24 HB2 -0.13 0.07 0.17 -0.04 1.64 1.72 3k2tA1 LEU 24 HB3 -0.08 0.01 0.04 -0.04 1.64 1.56 3k2tA1 LEU 24 HG -0.10 0.19 0.09 -0.04 1.64 1.79 3k2tA1 LEU 24 HD13 -0.08 -0.03 -0.06 -0.04 0.93 0.72 3k2tA1 LEU 24 HD23 -0.06 -0.03 0.03 -0.04 0.89 0.79 3k2tA1 LEU 25 H -0.19 0.36 -0.34 -0.55 8.37 7.65 3k2tA1 LEU 25 HA -0.18 0.06 0.55 -0.75 4.35 4.03 3k2tA1 LEU 25 HB2 -0.53 0.04 0.05 -0.04 1.64 1.16 3k2tA1 LEU 25 HB3 -0.66 -0.09 0.06 -0.04 1.64 0.91 3k2tA1 LEU 25 HG -0.13 0.17 0.05 -0.04 1.64 1.69 3k2tA1 LEU 25 HD13 0.12 -0.04 -0.02 -0.04 0.93 0.96 3k2tA1 LEU 25 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.73 3k2tA1 GLY 26 H -0.15 0.10 -0.39 -0.55 8.43 7.45 3k2tA1 GLY 26 HA2 -0.04 0.02 0.35 -0.51 4.01 3.83 3k2tA1 GLY 26 HA3 -0.05 0.02 0.51 -0.51 4.01 3.99 3k2tA1 HIS 27 H -0.08 0.61 0.13 -0.55 8.41 8.53 3k2tA1 HIS 27 HA -0.01 0.15 0.83 -0.75 4.63 4.84 3k2tA1 HIS 27 HB2 -0.02 0.04 0.07 -0.04 3.26 3.31 3k2tA1 HIS 27 HB3 -0.18 -0.12 0.18 -0.04 3.20 3.03 3k2tA1 HIS 27 HD2 0.02 -0.02 0.04 -0.04 6.97 6.96 3k2tA1 HIS 27 HE1 -0.02 -0.00 -0.04 -0.04 7.75 7.65 3k2tA1 SER 28 H 0.10 0.12 0.19 -0.55 8.46 8.32 3k2tA1 SER 28 HA 0.18 0.15 0.64 -0.75 4.49 4.71 3k2tA1 SER 28 HB2 0.24 -0.00 0.10 -0.04 3.95 4.24 3k2tA1 SER 28 HB3 0.16 0.05 0.08 -0.04 3.93 4.17 3k2tA1 PHE 29 H -0.02 0.20 0.06 -0.55 8.34 8.02 3k2tA1 PHE 29 HA 0.25 0.28 0.77 -0.75 4.62 5.16 3k2tA1 PHE 29 HB2 0.16 0.02 0.00 -0.04 3.15 3.29 3k2tA1 PHE 29 HB3 0.14 0.03 -0.15 -0.04 3.06 3.04 3k2tA1 PHE 29 HD2 0.05 -0.03 -0.21 -0.04 7.28 7.05 3k2tA1 PHE 29 HE2 -0.02 0.00 -0.05 -0.04 7.38 7.26 3k2tA1 PHE 29 HZ -0.04 0.01 -0.03 -0.04 7.32 7.21 3k2tA1 TYR 30 H 0.43 0.57 0.26 -0.55 8.29 9.00 3k2tA1 TYR 30 HA -0.01 0.11 0.85 -0.75 4.56 4.76 3k2tA1 TYR 30 HB2 0.03 0.02 -0.25 -0.04 3.06 2.82 3k2tA1 TYR 30 HB3 0.06 -0.09 0.02 -0.04 2.98 2.92 3k2tA1 TYR 30 HD2 0.01 -0.07 -0.15 -0.04 7.15 6.90 3k2tA1 TYR 30 HE2 -0.02 -0.01 -0.07 -0.04 6.85 6.70 3k2tA1 VAL 31 H -0.18 0.17 0.16 -0.55 8.24 7.83 3k2tA1 VAL 31 HA 0.15 0.25 0.92 -0.75 4.13 4.70 3k2tA1 VAL 31 HB -0.06 -0.02 0.11 -0.04 2.12 2.11 3k2tA1 VAL 31 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.85 3k2tA1 VAL 31 HG23 0.17 -0.01 -0.05 -0.04 0.95 1.02 3k2tA1 TYR 32 H -0.05 0.65 0.38 -0.55 8.29 8.72 3k2tA1 TYR 32 HA -0.06 0.16 0.64 -0.75 4.56 4.54 3k2tA1 TYR 32 HB2 0.10 0.04 0.10 -0.04 3.06 3.27 3k2tA1 TYR 32 HB3 0.12 0.07 -0.36 -0.04 2.98 2.77 3k2tA1 TYR 32 HD2 0.12 0.21 -0.20 -0.04 7.15 7.25 3k2tA1 TYR 32 HE2 0.08 -0.02 -0.27 -0.04 6.85 6.60 3k2tA1 THR 33 H 0.17 0.27 0.14 -0.55 8.28 8.31 3k2tA1 THR 33 HA -0.13 0.18 0.80 -0.75 4.39 4.49 3k2tA1 THR 33 HB 0.05 0.01 0.02 -0.04 4.32 4.36 3k2tA1 THR 33 HG23 -0.00 0.07 -0.20 -0.04 1.22 1.05 3k2tA1 ASP 34 H -0.12 0.65 0.22 -0.55 8.40 8.61 3k2tA1 ASP 34 HA 0.17 0.29 0.67 -0.75 4.63 5.00 3k2tA1 ASP 34 HB2 -0.08 0.10 0.11 -0.04 2.71 2.80 3k2tA1 ASP 34 HB3 -0.02 -0.23 0.13 -0.04 2.70 2.53 3k2tA1 ALA 35 H 0.10 0.15 0.11 -0.55 8.40 8.21 3k2tA1 ALA 35 HA 0.05 0.20 0.36 -0.75 4.34 4.19 3k2tA1 ALA 35 HB3 0.05 -0.02 -0.04 -0.04 1.41 1.35 3k2tA1 GLU 36 H 0.03 0.02 0.06 -0.55 8.60 8.17 3k2tA1 GLU 36 HA 0.02 0.20 0.42 -0.75 4.29 4.18 3k2tA1 GLU 36 HB2 0.01 0.08 0.03 -0.04 2.09 2.17 3k2tA1 GLU 36 HB3 0.02 0.00 0.08 -0.04 1.99 2.05 3k2tA1 GLU 36 HG2 0.02 0.02 -0.10 -0.04 2.34 2.24 3k2tA1 GLU 36 HG3 0.02 0.05 -0.01 -0.04 2.34 2.36 3k2tA1 THR 37 H 0.02 -0.08 -0.20 -0.55 8.28 7.46 3k2tA1 THR 37 HA 0.00 0.21 0.62 -0.75 4.39 4.47 3k2tA1 THR 37 HB -0.01 0.07 0.04 -0.04 4.32 4.39 3k2tA1 THR 37 HG23 0.01 -0.00 -0.01 -0.04 1.22 1.17 3k2tA1 ASN 38 H 0.00 0.02 -0.37 -0.55 8.53 7.64 3k2tA1 ASN 38 HA 0.00 0.29 0.29 -0.75 4.76 4.59 3k2tA1 ASN 38 HB2 0.00 0.04 -0.35 -0.04 2.88 2.53 3k2tA1 ASN 38 HB3 -0.00 0.10 0.24 -0.04 2.79 3.09 3k2tA1 ASN 38 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.01 3k2tA1 ASN 38 HD22 -0.00 -0.01 0.08 -0.04 7.74 7.77 3k2tA1 GLY 39 H -0.03 -0.14 -0.26 -0.55 8.43 7.46 3k2tA1 GLY 39 HA2 -0.04 0.25 0.77 -0.51 4.01 4.48 3k2tA1 GLY 39 HA3 -0.04 -0.02 0.23 -0.51 4.01 3.67 3k2tA1 THR 40 H -0.06 0.19 0.18 -0.55 8.28 8.04 3k2tA1 THR 40 HA -0.15 0.24 0.73 -0.75 4.39 4.44 3k2tA1 THR 40 HB -0.06 0.25 0.17 -0.04 4.32 4.64 3k2tA1 THR 40 HG23 -0.06 -0.00 -0.09 -0.04 1.22 1.02 3k2tA1 ASN 41 H -0.50 0.61 0.40 -0.55 8.53 8.49 3k2tA1 ASN 41 HA -0.12 0.21 1.06 -0.75 4.76 5.15 3k2tA1 ASN 41 HB2 -0.95 -0.03 -0.01 -0.04 2.88 1.85 3k2tA1 ASN 41 HB3 -0.10 -0.01 0.05 -0.04 2.79 2.68 3k2tA1 ASN 41 HD21 -0.02 -0.06 -0.04 -0.04 7.03 6.87 3k2tA1 ASN 41 HD22 0.00 -0.04 -0.04 -0.04 7.74 7.62 3k2tA1 ILE 42 H 0.08 0.56 0.30 -0.55 8.25 8.64 3k2tA1 ILE 42 HA 0.28 0.37 1.04 -0.75 4.18 5.12 3k2tA1 ILE 42 HB 0.11 -0.10 0.09 -0.04 1.89 1.94 3k2tA1 ILE 42 HG12 0.04 -0.01 -0.15 -0.04 1.49 1.34 3k2tA1 ILE 42 HG13 0.08 0.13 -0.24 -0.04 1.21 1.15 3k2tA1 ILE 42 HG23 0.24 0.00 -0.24 -0.04 0.93 0.89 3k2tA1 ILE 42 HD13 -0.01 -0.05 -0.38 -0.04 0.88 0.41 3k2tA1 VAL 43 H 0.43 0.47 0.27 -0.55 8.24 8.86 3k2tA1 VAL 43 HA 0.24 0.32 1.13 -0.75 4.13 5.07 3k2tA1 VAL 43 HB 0.00 0.03 0.04 -0.04 2.12 2.15 3k2tA1 VAL 43 HG13 0.16 -0.01 -0.04 -0.04 0.97 1.04 3k2tA1 VAL 43 HG23 0.09 0.00 -0.11 -0.04 0.95 0.89 3k2tA1 TYR 44 H -0.08 0.49 0.38 -0.55 8.29 8.54 3k2tA1 TYR 44 HA 0.22 0.17 0.72 -0.75 4.56 4.92 3k2tA1 TYR 44 HB2 0.19 0.21 0.18 -0.04 3.06 3.60 3k2tA1 TYR 44 HB3 0.23 -0.07 -0.21 -0.04 2.98 2.90 3k2tA1 TYR 44 HD2 0.11 0.19 -0.35 -0.04 7.15 7.05 3k2tA1 TYR 44 HE2 0.05 -0.04 -0.28 -0.04 6.85 6.54 3k2tA1 SER 45 H 0.31 0.58 0.30 -0.55 8.46 9.10 3k2tA1 SER 45 HA 0.09 0.07 0.70 -0.75 4.49 4.61 3k2tA1 SER 45 HB2 0.15 -0.02 0.15 -0.04 3.95 4.19 3k2tA1 SER 45 HB3 0.05 0.09 0.04 -0.04 3.93 4.06 3k2tA1 ARG 46 H -0.08 0.68 0.26 -0.55 8.46 8.78 3k2tA1 ARG 46 HA 0.15 0.14 0.72 -0.75 4.34 4.59 3k2tA1 ARG 46 HB2 -0.05 0.09 -0.04 -0.04 1.90 1.86 3k2tA1 ARG 46 HB3 0.03 -0.17 0.07 -0.04 1.80 1.69 3k2tA1 ARG 46 HG2 0.15 0.00 -0.11 -0.04 1.67 1.67 3k2tA1 ARG 46 HG3 -0.21 0.04 -0.30 -0.04 1.67 1.15 3k2tA1 ARG 46 HD2 -0.05 0.00 -0.23 -0.04 3.22 2.90 3k2tA1 ARG 46 HD3 -0.05 -0.01 -0.28 -0.04 3.22 2.83 3k2tA1 LYS 47 H 0.05 0.13 0.13 -0.55 8.42 8.18 3k2tA1 LYS 47 HA 0.02 0.18 0.47 -0.75 4.32 4.24 3k2tA1 LYS 47 HB2 0.02 -0.05 0.14 -0.04 1.87 1.94 3k2tA1 LYS 47 HB3 0.01 0.05 0.02 -0.04 1.79 1.83 3k2tA1 LYS 47 HG2 0.03 0.06 0.02 -0.04 1.46 1.53 3k2tA1 LYS 47 HG3 0.04 -0.01 0.06 -0.04 1.46 1.51 3k2tA1 LYS 47 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 3k2tA1 LYS 47 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 3k2tA1 LYS 47 HE2 0.03 0.02 -0.00 -0.04 2.99 3.00 3k2tA1 LYS 47 HE3 0.03 0.00 0.00 -0.04 2.99 2.98 3k2tA1 ASP 48 H -0.00 0.05 -0.08 -0.55 8.40 7.81 3k2tA1 ASP 48 HA -0.02 0.17 0.44 -0.75 4.63 4.46 3k2tA1 ASP 48 HB2 -0.02 0.05 0.17 -0.04 2.71 2.87 3k2tA1 ASP 48 HB3 -0.01 0.00 0.09 -0.04 2.70 2.75 3k2tA1 GLY 49 H -0.05 0.30 -0.99 -0.55 8.43 7.13 3k2tA1 GLY 49 HA2 -0.12 0.07 0.29 -0.51 4.01 3.75 3k2tA1 GLY 49 HA3 -0.10 0.12 0.59 -0.51 4.01 4.11 3k2tA1 LYS 50 H -0.11 -0.04 -0.49 -0.55 8.42 7.23 3k2tA1 LYS 50 HA -0.25 0.13 0.55 -0.75 4.32 4.00 3k2tA1 LYS 50 HB2 -0.07 -0.09 -0.04 -0.04 1.87 1.63 3k2tA1 LYS 50 HB3 -0.07 0.07 0.10 -0.04 1.79 1.85 3k2tA1 LYS 50 HG2 -0.06 0.03 0.00 -0.04 1.46 1.38 3k2tA1 LYS 50 HG3 -0.06 0.04 -0.06 -0.04 1.46 1.34 3k2tA1 LYS 50 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.57 3k2tA1 LYS 50 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 3k2tA1 LYS 50 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 3k2tA1 LYS 50 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.94 3k2tA1 TYR 51 H -0.07 0.11 0.19 -0.55 8.29 7.97 3k2tA1 TYR 51 HA -0.17 0.26 0.95 -0.75 4.56 4.84 3k2tA1 TYR 51 HB2 -0.07 -0.08 0.06 -0.04 3.06 2.93 3k2tA1 TYR 51 HB3 -0.11 0.03 0.06 -0.04 2.98 2.92 3k2tA1 TYR 51 HD2 -0.05 0.01 -0.10 -0.04 7.15 6.97 3k2tA1 TYR 51 HE2 -0.02 0.02 -0.06 -0.04 6.85 6.74 3k2tA1 GLY 52 H -0.44 0.65 0.39 -0.55 8.43 8.48 3k2tA1 GLY 52 HA2 -0.12 0.14 0.85 -0.51 4.01 4.36 3k2tA1 GLY 52 HA3 -0.59 0.03 0.26 -0.51 4.01 3.20 3k2tA1 LEU 53 H 0.07 0.24 0.19 -0.55 8.37 8.33 3k2tA1 LEU 53 HA 0.21 0.40 1.08 -0.75 4.35 5.28 3k2tA1 LEU 53 HB2 0.08 -0.02 -0.18 -0.04 1.64 1.48 3k2tA1 LEU 53 HB3 0.08 -0.03 0.04 -0.04 1.64 1.69 3k2tA1 LEU 53 HG 0.19 0.04 -0.10 -0.04 1.64 1.73 3k2tA1 LEU 53 HD13 0.13 -0.03 -0.06 -0.04 0.93 0.93 3k2tA1 LEU 53 HD23 0.08 -0.00 -0.47 -0.04 0.89 0.46 3k2tA1 ILE 54 H 0.20 0.68 0.37 -0.55 8.25 8.96 3k2tA1 ILE 54 HA 0.09 0.15 0.93 -0.75 4.18 4.59 3k2tA1 ILE 54 HB 0.06 -0.02 0.10 -0.04 1.89 1.99 3k2tA1 ILE 54 HG12 0.11 0.03 -0.11 -0.04 1.49 1.48 3k2tA1 ILE 54 HG13 0.26 -0.01 -0.20 -0.04 1.21 1.22 3k2tA1 ILE 54 HG23 0.00 0.03 -0.00 -0.04 0.93 0.92 3k2tA1 ILE 54 HD13 -0.15 0.00 -0.07 -0.04 0.88 0.62 3k2tA1 GLU 55 H 0.03 0.19 0.18 -0.55 8.60 8.45 3k2tA1 GLU 55 HA -0.02 0.17 0.98 -0.75 4.29 4.67 3k2tA1 GLU 55 HB2 0.01 0.03 0.05 -0.04 2.09 2.13 3k2tA1 GLU 55 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 3k2tA1 GLU 55 HG2 0.02 -0.01 -0.12 -0.04 2.34 2.18 3k2tA1 GLU 55 HG3 0.04 -0.02 -0.25 -0.04 2.34 2.07 3k2tA1 THR 56 H -0.04 0.12 -0.00 -0.55 8.28 7.80 3k2tA1 THR 56 HA -0.04 -0.07 0.25 -0.75 4.39 3.78 3k2tA1 THR 56 HB -0.01 0.24 0.08 -0.04 4.32 4.58 3k2tA1 THR 56 HG23 -0.02 -0.00 0.06 -0.04 1.22 1.22