============================================================================= 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. TYR 3 0.840 -9.286 -0.809 0.487 -99.200 -91.000 PHE 30 1.000 -2.006 1.620 2.610 -99.200 -91.000 TYR 33 0.840 3.721 6.174 5.169 -99.200 -91.000 TRP 43 1.040 3.077 0.933 -6.254 -99.200 -91.000 TRP6 43 1.020 1.633 1.449 -4.416 -99.200 -91.000 TYR 45 0.840 -6.297 -4.344 -4.154 -99.200 -91.000 PHE 52 1.000 -4.453 -1.409 -2.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j53A1 MET 1 HA -0.04 -0.16 0.27 -0.75 4.52 3.84 2j53A1 MET 1 HB2 0.23 0.12 -0.05 -0.04 2.15 2.42 2j53A1 MET 1 HB3 -0.22 -0.01 -0.12 -0.04 2.03 1.64 2j53A1 MET 1 HG2 0.05 -0.04 0.16 -0.04 2.63 2.76 2j53A1 MET 1 HG3 0.11 -0.02 0.12 -0.04 2.56 2.72 2j53A1 MET 1 HE3 0.03 -0.02 0.05 -0.04 2.10 2.12 2j53A1 THR 2 H -0.10 0.03 0.12 -0.55 8.28 7.78 2j53A1 THR 2 HA -0.00 0.06 0.54 -0.75 4.39 4.23 2j53A1 THR 2 HB -0.08 -0.01 0.13 -0.04 4.32 4.32 2j53A1 THR 2 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.17 2j53A1 TYR 3 H 0.16 0.64 0.45 -0.55 8.29 8.99 2j53A1 TYR 3 HA 0.26 0.22 0.86 -0.75 4.56 5.14 2j53A1 TYR 3 HB2 0.14 0.03 -0.15 -0.04 3.06 3.04 2j53A1 TYR 3 HB3 0.40 -0.10 -0.14 -0.04 2.98 3.09 2j53A1 TYR 3 HD2 0.30 0.07 -0.11 -0.04 7.15 7.38 2j53A1 TYR 3 HE2 0.23 -0.01 -0.28 -0.04 6.85 6.75 2j53A1 LYS 4 H 0.47 0.30 0.28 -0.55 8.42 8.92 2j53A1 LYS 4 HA 0.39 0.17 1.15 -0.75 4.32 5.27 2j53A1 LYS 4 HB2 0.16 -0.01 -0.06 -0.04 1.87 1.92 2j53A1 LYS 4 HB3 0.15 -0.03 0.11 -0.04 1.79 1.97 2j53A1 LYS 4 HG2 0.06 0.06 -0.07 -0.04 1.46 1.47 2j53A1 LYS 4 HG3 0.12 -0.00 -0.06 -0.04 1.46 1.48 2j53A1 LYS 4 HD2 0.05 -0.03 -0.10 -0.04 1.69 1.56 2j53A1 LYS 4 HD3 0.07 -0.01 -0.06 -0.04 1.68 1.64 2j53A1 LYS 4 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.91 2j53A1 LYS 4 HE3 0.06 -0.03 -0.09 -0.04 2.99 2.90 2j53A1 LEU 5 H -0.14 0.77 0.36 -0.55 8.37 8.82 2j53A1 LEU 5 HA -0.15 0.28 0.95 -0.75 4.35 4.68 2j53A1 LEU 5 HB2 -2.05 -0.03 -0.23 -0.04 1.64 -0.71 2j53A1 LEU 5 HB3 -1.52 0.01 -0.06 -0.04 1.64 0.03 2j53A1 LEU 5 HG -0.21 -0.04 -0.41 -0.04 1.64 0.93 2j53A1 LEU 5 HD13 -0.25 0.01 -0.23 -0.04 0.93 0.42 2j53A1 LEU 5 HD23 -0.31 0.02 -0.56 -0.04 0.89 -0.00 2j53A1 ILE 6 H -0.11 0.47 0.17 -0.55 8.25 8.22 2j53A1 ILE 6 HA -0.05 0.06 0.86 -0.75 4.18 4.29 2j53A1 ILE 6 HB -0.07 -0.05 0.27 -0.04 1.89 2.00 2j53A1 ILE 6 HG12 -0.02 -0.05 -0.08 -0.04 1.49 1.30 2j53A1 ILE 6 HG13 -0.04 0.24 0.26 -0.04 1.21 1.63 2j53A1 ILE 6 HG23 -0.03 0.01 -0.05 -0.04 0.93 0.82 2j53A1 ILE 6 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.80 2j53A1 LEU 7 H -0.04 0.46 0.31 -0.55 8.37 8.56 2j53A1 LEU 7 HA -0.14 0.02 0.46 -0.75 4.35 3.94 2j53A1 LEU 7 HB2 0.04 0.23 0.21 -0.04 1.64 2.08 2j53A1 LEU 7 HB3 -0.01 -0.05 0.14 -0.04 1.64 1.67 2j53A1 LEU 7 HG -0.08 -0.02 -0.11 -0.04 1.64 1.40 2j53A1 LEU 7 HD13 0.16 -0.00 -0.15 -0.04 0.93 0.89 2j53A1 LEU 7 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 2j53A1 ASN 8 H -0.12 0.57 0.20 -0.55 8.53 8.64 2j53A1 ASN 8 HA -0.05 0.06 0.78 -0.75 4.76 4.80 2j53A1 ASN 8 HB2 -0.05 -0.10 0.05 -0.04 2.88 2.73 2j53A1 ASN 8 HB3 -0.08 0.23 0.36 -0.04 2.79 3.26 2j53A1 ASN 8 HD21 -0.05 -0.04 0.10 -0.04 7.03 7.00 2j53A1 ASN 8 HD22 -0.04 -0.01 0.04 -0.04 7.74 7.69 2j53A1 GLY 9 H -0.05 0.58 -0.13 -0.55 8.43 8.27 2j53A1 GLY 9 HA2 -0.05 0.02 0.33 -0.51 4.01 3.81 2j53A1 GLY 9 HA3 -0.07 -0.09 0.37 -0.51 4.01 3.71 2j53A1 LYS 10 H -0.03 0.07 0.19 -0.55 8.42 8.10 2j53A1 LYS 10 HA -0.02 0.16 0.42 -0.75 4.32 4.12 2j53A1 LYS 10 HB2 -0.02 -0.05 0.24 -0.04 1.87 2.00 2j53A1 LYS 10 HB3 -0.01 -0.03 0.12 -0.04 1.79 1.83 2j53A1 LYS 10 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.44 2j53A1 LYS 10 HG3 -0.01 0.03 0.03 -0.04 1.46 1.47 2j53A1 LYS 10 HD2 -0.02 0.02 0.05 -0.04 1.69 1.70 2j53A1 LYS 10 HD3 -0.02 0.01 0.09 -0.04 1.68 1.72 2j53A1 LYS 10 HE2 -0.01 -0.02 0.04 -0.04 2.99 2.95 2j53A1 LYS 10 HE3 -0.01 0.06 0.03 -0.04 2.99 3.03 2j53A1 THR 11 H -0.02 -0.07 -0.02 -0.55 8.28 7.62 2j53A1 THR 11 HA -0.01 0.23 0.78 -0.75 4.39 4.64 2j53A1 THR 11 HB -0.01 0.02 0.02 -0.04 4.32 4.31 2j53A1 THR 11 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 2j53A1 LEU 12 H -0.02 -0.14 -0.05 -0.55 8.37 7.61 2j53A1 LEU 12 HA -0.01 0.09 0.47 -0.75 4.35 4.15 2j53A1 LEU 12 HB2 -0.02 -0.02 0.11 -0.04 1.64 1.67 2j53A1 LEU 12 HB3 -0.03 -0.08 0.15 -0.04 1.64 1.64 2j53A1 LEU 12 HG -0.01 0.00 -0.00 -0.04 1.64 1.59 2j53A1 LEU 12 HD13 -0.03 0.01 -0.00 -0.04 0.93 0.86 2j53A1 LEU 12 HD23 -0.01 -0.01 -0.24 -0.04 0.89 0.59 2j53A1 LYS 13 H -0.00 0.24 0.25 -0.55 8.42 8.35 2j53A1 LYS 13 HA -0.02 0.23 1.01 -0.75 4.32 4.79 2j53A1 LYS 13 HB2 -0.01 0.03 0.13 -0.04 1.87 1.98 2j53A1 LYS 13 HB3 -0.01 -0.07 -0.03 -0.04 1.79 1.65 2j53A1 LYS 13 HG2 -0.01 -0.06 -0.05 -0.04 1.46 1.30 2j53A1 LYS 13 HG3 -0.02 -0.04 0.00 -0.04 1.46 1.36 2j53A1 LYS 13 HD2 -0.03 0.16 -0.60 -0.04 1.69 1.19 2j53A1 LYS 13 HD3 -0.02 0.04 -0.57 -0.04 1.68 1.09 2j53A1 LYS 13 HE2 -0.01 -0.07 -0.05 -0.04 2.99 2.82 2j53A1 LYS 13 HE3 -0.02 -0.14 -0.06 -0.04 2.99 2.73 2j53A1 GLY 14 H -0.01 0.74 0.24 -0.55 8.43 8.86 2j53A1 GLY 14 HA2 0.05 0.03 0.28 -0.51 4.01 3.86 2j53A1 GLY 14 HA3 0.02 0.03 0.61 -0.51 4.01 4.16 2j53A1 GLU 15 H 0.03 0.15 0.17 -0.55 8.60 8.41 2j53A1 GLU 15 HA 0.01 0.06 0.94 -0.75 4.29 4.55 2j53A1 GLU 15 HB2 0.02 -0.02 0.13 -0.04 2.09 2.18 2j53A1 GLU 15 HB3 0.03 0.03 -0.04 -0.04 1.99 1.97 2j53A1 GLU 15 HG2 -0.00 -0.02 -0.04 -0.04 2.34 2.24 2j53A1 GLU 15 HG3 0.01 0.01 -0.02 -0.04 2.34 2.29 2j53A1 THR 16 H 0.04 0.50 0.36 -0.55 8.28 8.63 2j53A1 THR 16 HA 0.09 0.10 0.80 -0.75 4.39 4.63 2j53A1 THR 16 HB 0.24 0.04 0.01 -0.04 4.32 4.57 2j53A1 THR 16 HG23 0.11 0.01 -0.19 -0.04 1.22 1.11 2j53A1 THR 17 H 0.11 0.20 0.24 -0.55 8.28 8.28 2j53A1 THR 17 HA 0.33 0.15 1.15 -0.75 4.39 5.27 2j53A1 THR 17 HB 0.11 0.05 0.13 -0.04 4.32 4.57 2j53A1 THR 17 HG23 0.08 -0.01 -0.22 -0.04 1.22 1.03 2j53A1 THR 18 H 0.20 0.79 0.49 -0.55 8.28 9.20 2j53A1 THR 18 HA -0.05 0.04 0.52 -0.75 4.39 4.14 2j53A1 THR 18 HB -0.42 0.08 -0.26 -0.04 4.32 3.68 2j53A1 THR 18 HG23 -0.56 0.06 -0.17 -0.04 1.22 0.50 2j53A1 GLU 19 H -0.07 0.12 0.19 -0.55 8.60 8.30 2j53A1 GLU 19 HA 0.09 0.34 0.89 -0.75 4.29 4.85 2j53A1 GLU 19 HB2 -0.01 -0.08 -0.02 -0.04 2.09 1.95 2j53A1 GLU 19 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.92 2j53A1 GLU 19 HG2 0.02 0.01 -0.09 -0.04 2.34 2.24 2j53A1 GLU 19 HG3 0.01 -0.05 -0.06 -0.04 2.34 2.20 2j53A1 ALA 20 H 0.09 0.42 0.13 -0.55 8.40 8.49 2j53A1 ALA 20 HA 0.02 -0.07 0.34 -0.75 4.34 3.87 2j53A1 ALA 20 HB3 0.04 -0.01 -0.18 -0.04 1.41 1.22 2j53A1 VAL 21 H 0.03 0.02 0.13 -0.55 8.24 7.87 2j53A1 VAL 21 HA 0.05 0.17 0.51 -0.75 4.13 4.11 2j53A1 VAL 21 HB 0.03 0.03 0.05 -0.04 2.12 2.19 2j53A1 VAL 21 HG13 0.01 0.01 0.06 -0.04 0.97 1.02 2j53A1 VAL 21 HG23 0.01 -0.02 0.14 -0.04 0.95 1.04 2j53A1 ASP 22 H 0.05 -0.09 0.02 -0.55 8.40 7.83 2j53A1 ASP 22 HA 0.16 0.36 0.82 -0.75 4.63 5.22 2j53A1 ASP 22 HB2 0.06 -0.14 0.21 -0.04 2.71 2.80 2j53A1 ASP 22 HB3 0.05 0.14 0.02 -0.04 2.70 2.87 2j53A1 ALA 23 H 0.07 0.16 0.14 -0.55 8.40 8.23 2j53A1 ALA 23 HA -0.75 0.25 0.57 -0.75 4.34 3.66 2j53A1 ALA 23 HB3 -0.03 0.05 0.01 -0.04 1.41 1.39 2j53A1 ALA 24 H -0.04 0.05 -0.00 -0.55 8.40 7.86 2j53A1 ALA 24 HA -0.09 0.14 0.36 -0.75 4.34 4.00 2j53A1 ALA 24 HB3 -0.04 0.03 0.05 -0.04 1.41 1.40 2j53A1 THR 25 H -0.07 0.01 -0.33 -0.55 8.28 7.33 2j53A1 THR 25 HA -0.09 0.11 0.39 -0.75 4.39 4.04 2j53A1 THR 25 HB -0.05 0.01 0.05 -0.04 4.32 4.29 2j53A1 THR 25 HG23 -0.06 0.02 -0.03 -0.04 1.22 1.11 2j53A1 ALA 26 H -0.20 0.21 -0.37 -0.55 8.40 7.49 2j53A1 ALA 26 HA -0.23 0.10 0.28 -0.75 4.34 3.73 2j53A1 ALA 26 HB3 -0.50 0.05 -0.06 -0.04 1.41 0.86 2j53A1 GLU 27 H -0.44 0.66 -0.23 -0.55 8.60 8.05 2j53A1 GLU 27 HA -0.49 -0.00 0.27 -0.75 4.29 3.32 2j53A1 GLU 27 HB2 -0.17 0.02 0.04 -0.04 2.09 1.93 2j53A1 GLU 27 HB3 -0.19 0.07 0.10 -0.04 1.99 1.93 2j53A1 GLU 27 HG2 -0.33 -0.04 -0.03 -0.04 2.34 1.89 2j53A1 GLU 27 HG3 0.04 -0.00 -0.07 -0.04 2.34 2.27 2j53A1 LYS 28 H -0.19 0.51 -0.31 -0.55 8.42 7.88 2j53A1 LYS 28 HA -0.16 -0.01 0.39 -0.75 4.32 3.78 2j53A1 LYS 28 HB2 -0.12 0.11 0.25 -0.04 1.87 2.08 2j53A1 LYS 28 HB3 -0.09 -0.02 0.01 -0.04 1.79 1.65 2j53A1 LYS 28 HG2 -0.08 -0.03 0.00 -0.04 1.46 1.31 2j53A1 LYS 28 HG3 -0.13 -0.02 0.04 -0.04 1.46 1.31 2j53A1 LYS 28 HD2 -0.10 0.05 -0.08 -0.04 1.69 1.52 2j53A1 LYS 28 HD3 -0.09 -0.04 -0.03 -0.04 1.68 1.47 2j53A1 LYS 28 HE2 -0.14 -0.03 -0.03 -0.04 2.99 2.75 2j53A1 LYS 28 HE3 -0.19 -0.03 -0.08 -0.04 2.99 2.64 2j53A1 VAL 29 H -0.13 0.89 0.03 -0.55 8.24 8.47 2j53A1 VAL 29 HA -0.06 -0.05 0.39 -0.75 4.13 3.65 2j53A1 VAL 29 HB -0.26 0.10 0.15 -0.04 2.12 2.07 2j53A1 VAL 29 HG13 -0.22 -0.02 -0.06 -0.04 0.97 0.64 2j53A1 VAL 29 HG23 -0.11 -0.03 0.02 -0.04 0.95 0.79 2j53A1 PHE 30 H -0.07 0.97 -0.15 -0.55 8.34 8.54 2j53A1 PHE 30 HA 0.11 -0.02 0.34 -0.75 4.62 4.30 2j53A1 PHE 30 HB2 -0.15 0.13 0.03 -0.04 3.15 3.11 2j53A1 PHE 30 HB3 0.20 -0.04 -0.15 -0.04 3.06 3.02 2j53A1 PHE 30 HD2 -0.16 -0.02 -0.22 -0.04 7.28 6.84 2j53A1 PHE 30 HE2 0.06 -0.02 -0.38 -0.04 7.38 6.99 2j53A1 PHE 30 HZ 0.06 0.01 -0.26 -0.04 7.32 7.09 2j53A1 LYS 31 H 0.17 1.02 -0.04 -0.55 8.42 9.01 2j53A1 LYS 31 HA 0.73 -0.03 0.35 -0.75 4.32 4.62 2j53A1 LYS 31 HB2 -0.54 0.07 0.09 -0.04 1.87 1.45 2j53A1 LYS 31 HB3 -0.13 0.02 0.16 -0.04 1.79 1.79 2j53A1 LYS 31 HG2 -0.07 -0.02 -0.12 -0.04 1.46 1.20 2j53A1 LYS 31 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.39 2j53A1 LYS 31 HD2 -0.49 -0.01 -0.05 -0.04 1.69 1.09 2j53A1 LYS 31 HD3 -0.34 -0.03 -0.04 -0.04 1.68 1.23 2j53A1 LYS 31 HE2 -0.95 -0.03 -0.05 -0.04 2.99 1.93 2j53A1 LYS 31 HE3 -1.53 -0.01 -0.04 -0.04 2.99 1.36 2j53A1 GLN 32 H 0.05 0.82 -0.11 -0.55 8.47 8.68 2j53A1 GLN 32 HA 0.04 -0.03 0.38 -0.75 4.36 4.00 2j53A1 GLN 32 HB2 0.01 0.04 0.12 -0.04 2.15 2.27 2j53A1 GLN 32 HB3 0.05 0.03 0.20 -0.04 2.02 2.27 2j53A1 GLN 32 HG2 0.02 -0.02 -0.00 -0.04 2.40 2.35 2j53A1 GLN 32 HG3 0.04 -0.01 -0.13 -0.04 2.39 2.25 2j53A1 GLN 32 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.92 2j53A1 GLN 32 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 2j53A1 TYR 33 H 0.18 0.52 0.02 -0.55 8.29 8.46 2j53A1 TYR 33 HA 0.04 -0.04 0.34 -0.75 4.56 4.14 2j53A1 TYR 33 HB2 0.01 -0.03 0.12 -0.04 3.06 3.11 2j53A1 TYR 33 HB3 0.09 0.10 0.14 -0.04 2.98 3.27 2j53A1 TYR 33 HD2 0.10 -0.00 -0.07 -0.04 7.15 7.14 2j53A1 TYR 33 HE2 0.05 -0.00 -0.07 -0.04 6.85 6.78 2j53A1 ALA 34 H 0.27 0.80 -0.22 -0.55 8.40 8.70 2j53A1 ALA 34 HA -0.15 -0.08 0.35 -0.75 4.34 3.71 2j53A1 ALA 34 HB3 0.20 0.01 0.04 -0.04 1.41 1.61 2j53A1 ASN 35 H 0.13 0.98 0.07 -0.55 8.53 9.16 2j53A1 ASN 35 HA 0.05 -0.04 0.38 -0.75 4.76 4.40 2j53A1 ASN 35 HB2 0.06 0.13 0.25 -0.04 2.88 3.28 2j53A1 ASN 35 HB3 0.03 -0.10 0.01 -0.04 2.79 2.69 2j53A1 ASN 35 HD21 0.21 0.20 -0.03 -0.04 7.03 7.38 2j53A1 ASN 35 HD22 0.30 -0.16 0.00 -0.04 7.74 7.84 2j53A1 ASP 36 H -0.01 1.24 0.10 -0.55 8.40 9.19 2j53A1 ASP 36 HA -0.02 -0.06 0.37 -0.75 4.63 4.17 2j53A1 ASP 36 HB2 -0.05 0.08 0.14 -0.04 2.71 2.83 2j53A1 ASP 36 HB3 -0.00 -0.08 0.02 -0.04 2.70 2.60 2j53A1 ASN 37 H -0.27 0.85 -0.25 -0.55 8.53 8.32 2j53A1 ASN 37 HA -0.15 -0.00 0.51 -0.75 4.76 4.37 2j53A1 ASN 37 HB2 -0.62 0.21 0.13 -0.04 2.88 2.56 2j53A1 ASN 37 HB3 -0.24 -0.10 0.07 -0.04 2.79 2.48 2j53A1 ASN 37 HD21 -0.23 0.00 -0.20 -0.04 7.03 6.57 2j53A1 ASN 37 HD22 0.03 -0.07 -0.04 -0.04 7.74 7.62 2j53A1 GLY 38 H -0.07 0.60 -0.71 -0.55 8.43 7.71 2j53A1 GLY 38 HA2 -0.03 -0.02 0.53 -0.51 4.01 3.98 2j53A1 GLY 38 HA3 -0.02 -0.01 0.32 -0.51 4.01 3.80 2j53A1 VAL 39 H -0.06 1.04 0.05 -0.55 8.24 8.72 2j53A1 VAL 39 HA -0.04 0.02 0.86 -0.75 4.13 4.21 2j53A1 VAL 39 HB -0.08 -0.01 0.05 -0.04 2.12 2.04 2j53A1 VAL 39 HG13 -0.11 -0.04 -0.18 -0.04 0.97 0.60 2j53A1 VAL 39 HG23 -0.08 0.02 -0.23 -0.04 0.95 0.62 2j53A1 ASP 40 H -0.03 0.15 -0.01 -0.55 8.40 7.97 2j53A1 ASP 40 HA 0.01 0.10 0.24 -0.75 4.63 4.24 2j53A1 ASP 40 HB2 0.17 0.20 -0.39 -0.04 2.71 2.65 2j53A1 ASP 40 HB3 0.13 -0.03 -0.07 -0.04 2.70 2.69 2j53A1 GLY 41 H 0.20 0.15 0.02 -0.55 8.43 8.25 2j53A1 GLY 41 HA2 0.02 0.08 0.86 -0.51 4.01 4.46 2j53A1 GLY 41 HA3 0.08 -0.02 0.40 -0.51 4.01 3.96 2j53A1 GLU 42 H -0.06 1.13 0.41 -0.55 8.60 9.53 2j53A1 GLU 42 HA 0.09 0.09 0.73 -0.75 4.29 4.44 2j53A1 GLU 42 HB2 -0.03 0.10 0.12 -0.04 2.09 2.24 2j53A1 GLU 42 HB3 -0.07 -0.09 -0.03 -0.04 1.99 1.77 2j53A1 GLU 42 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 2j53A1 GLU 42 HG3 0.00 0.00 -0.04 -0.04 2.34 2.27 2j53A1 TRP 43 H 0.20 0.16 0.08 -0.55 7.97 7.86 2j53A1 TRP 43 HA 0.06 0.23 0.93 -0.75 4.62 5.09 2j53A1 TRP 43 HB2 0.04 -0.02 0.06 -0.04 3.23 3.26 2j53A1 TRP 43 HB3 0.07 -0.02 0.04 -0.04 3.23 3.28 2j53A1 TRP 43 HD1 0.02 0.05 -0.40 -0.04 7.22 6.84 2j53A1 TRP 43 HE1 0.01 -0.06 -0.08 -0.04 10.20 10.03 2j53A1 TRP 43 HE3 0.16 0.00 -0.10 -0.04 7.59 7.61 2j53A1 TRP 43 HZ2 0.02 0.08 -0.01 -0.04 7.44 7.48 2j53A1 TRP 43 HZ3 -0.01 -0.06 -0.11 -0.04 7.13 6.91 2j53A1 TRP 43 HH2 0.04 -0.02 -0.37 -0.04 7.19 6.80 2j53A1 THR 44 H 0.05 0.63 0.21 -0.55 8.28 8.62 2j53A1 THR 44 HA 0.14 0.16 0.97 -0.75 4.39 4.92 2j53A1 THR 44 HB 0.04 0.01 -0.00 -0.04 4.32 4.33 2j53A1 THR 44 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.03 2j53A1 TYR 45 H 0.08 0.24 0.19 -0.55 8.29 8.25 2j53A1 TYR 45 HA -0.18 0.16 0.73 -0.75 4.56 4.51 2j53A1 TYR 45 HB2 -0.45 0.03 -0.00 -0.04 3.06 2.60 2j53A1 TYR 45 HB3 -0.12 -0.04 -0.12 -0.04 2.98 2.67 2j53A1 TYR 45 HD2 -0.76 0.01 -0.29 -0.04 7.15 6.07 2j53A1 TYR 45 HE2 -0.11 -0.01 -0.27 -0.04 6.85 6.42 2j53A1 ASP 46 H -0.75 0.51 0.24 -0.55 8.40 7.85 2j53A1 ASP 46 HA -0.46 0.22 0.98 -0.75 4.63 4.61 2j53A1 ASP 46 HB2 -0.20 0.11 0.03 -0.04 2.71 2.60 2j53A1 ASP 46 HB3 -0.26 0.09 0.09 -0.04 2.70 2.58 2j53A1 ALA 47 H -0.28 0.17 0.20 -0.55 8.40 7.94 2j53A1 ALA 47 HA -0.15 0.22 0.72 -0.75 4.34 4.38 2j53A1 ALA 47 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 2j53A1 ALA 48 H -0.14 -0.02 0.05 -0.55 8.40 7.75 2j53A1 ALA 48 HA -0.04 0.17 0.50 -0.75 4.34 4.21 2j53A1 ALA 48 HB3 -0.06 0.00 0.10 -0.04 1.41 1.42 2j53A1 THR 49 H -0.11 -0.02 -0.09 -0.55 8.28 7.51 2j53A1 THR 49 HA -0.03 0.18 0.49 -0.75 4.39 4.27 2j53A1 THR 49 HB -0.03 0.07 0.05 -0.04 4.32 4.37 2j53A1 THR 49 HG23 -0.05 -0.00 -0.02 -0.04 1.22 1.11 2j53A1 LYS 50 H -0.11 -0.14 -0.80 -0.55 8.42 6.82 2j53A1 LYS 50 HA 0.11 0.04 0.30 -0.75 4.32 4.02 2j53A1 LYS 50 HB2 0.01 0.07 -0.61 -0.04 1.87 1.30 2j53A1 LYS 50 HB3 0.04 0.00 0.20 -0.04 1.79 1.99 2j53A1 LYS 50 HG2 0.07 0.10 0.06 -0.04 1.46 1.65 2j53A1 LYS 50 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.40 2j53A1 LYS 50 HD2 -0.15 0.05 0.05 -0.04 1.69 1.60 2j53A1 LYS 50 HD3 0.25 -0.02 0.10 -0.04 1.68 1.97 2j53A1 LYS 50 HE2 0.37 -0.08 0.03 -0.04 2.99 3.26 2j53A1 LYS 50 HE3 0.11 0.01 0.04 -0.04 2.99 3.11 2j53A1 THR 51 H -0.05 -0.11 -0.44 -0.55 8.28 7.13 2j53A1 THR 51 HA 0.27 0.16 1.02 -0.75 4.39 5.08 2j53A1 THR 51 HB 0.01 -0.14 -0.04 -0.04 4.32 4.11 2j53A1 THR 51 HG23 0.06 0.02 -0.13 -0.04 1.22 1.12 2j53A1 PHE 52 H 0.35 1.10 0.52 -0.55 8.34 9.75 2j53A1 PHE 52 HA 0.34 0.05 0.89 -0.75 4.62 5.15 2j53A1 PHE 52 HB2 -0.18 0.10 0.04 -0.04 3.15 3.07 2j53A1 PHE 52 HB3 -0.07 0.00 -0.03 -0.04 3.06 2.93 2j53A1 PHE 52 HD2 0.27 0.06 -0.10 -0.04 7.28 7.47 2j53A1 PHE 52 HE2 -0.48 0.01 -0.10 -0.04 7.38 6.76 2j53A1 PHE 52 HZ -0.77 -0.03 -0.08 -0.04 7.32 6.39 2j53A1 THR 53 H 0.18 0.72 0.44 -0.55 8.28 9.07 2j53A1 THR 53 HA -0.07 0.03 0.95 -0.75 4.39 4.54 2j53A1 THR 53 HB -0.05 0.02 -0.01 -0.04 4.32 4.24 2j53A1 THR 53 HG23 -0.02 -0.01 -0.28 -0.04 1.22 0.86 2j53A1 VAL 54 H -0.20 0.45 0.31 -0.55 8.24 8.25 2j53A1 VAL 54 HA -0.45 0.15 0.75 -0.75 4.13 3.84 2j53A1 VAL 54 HB -0.55 -0.05 -0.13 -0.04 2.12 1.36 2j53A1 VAL 54 HG13 -0.54 0.01 -0.28 -0.04 0.97 0.12 2j53A1 VAL 54 HG23 -2.08 0.05 -0.12 -0.04 0.95 -1.23 2j53A1 THR 55 H -0.29 0.45 0.19 -0.55 8.28 8.08 2j53A1 THR 55 HA -0.12 0.31 0.44 -0.75 4.39 4.26 2j53A1 THR 55 HB -0.08 -0.16 -0.08 -0.04 4.32 3.96 2j53A1 THR 55 HG23 -0.05 0.06 -0.00 -0.04 1.22 1.19 2j53A1 GLU 56 H -0.06 0.31 0.09 -0.55 8.60 8.40 2j53A1 GLU 56 HA -0.03 0.25 0.77 -0.75 4.29 4.52 2j53A1 GLU 56 HB2 -0.03 -0.10 0.23 -0.04 2.09 2.15 2j53A1 GLU 56 HB3 -0.02 0.05 0.15 -0.04 1.99 2.13 2j53A1 GLU 56 HG2 -0.03 0.02 0.02 -0.04 2.34 2.32 2j53A1 GLU 56 HG3 -0.07 0.07 -0.01 -0.04 2.34 2.30