============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 2 0.900 57.118 50.038 -0.023 -99.200 -91.000 HIS 3 0.900 60.651 58.363 -4.852 -99.200 -91.000 HIS 4 0.900 66.748 53.268 -2.060 -99.200 -91.000 HIS 5 0.900 65.343 59.750 -5.599 -99.200 -91.000 HIS 6 0.900 71.513 51.453 -4.880 -99.200 -91.000 HIS 7 0.900 72.327 58.233 -4.104 -99.200 -91.000 PHE 20 1.000 63.877 32.830 17.279 -99.200 -91.000 PHE 30 1.000 71.069 41.190 9.635 -99.200 -91.000 PHE 34 1.000 65.559 49.319 1.836 -99.200 -91.000 TYR 42 0.840 63.763 39.458 3.744 -99.200 -91.000 TYR 44 0.840 70.475 35.953 12.386 -99.200 -91.000 TRP 55 1.040 62.456 32.931 7.005 -99.200 -91.000 TRP6 55 1.020 61.959 34.750 5.574 -99.200 -91.000 TYR 64 0.840 64.998 52.503 5.946 -99.200 -91.000 PHE 70 1.000 62.829 32.616 12.420 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k53A1 MET -7 HA -0.14 -0.09 0.19 -0.75 4.52 3.72 1k53A1 MET -7 HB2 -0.05 0.03 -0.12 -0.04 2.15 1.97 1k53A1 MET -7 HB3 -0.40 -0.05 0.04 -0.04 2.03 1.58 1k53A1 MET -7 HG2 0.01 0.01 0.02 -0.04 2.63 2.63 1k53A1 MET -7 HG3 0.01 0.01 -0.00 -0.04 2.56 2.54 1k53A1 MET -7 HE3 -0.01 0.00 0.02 -0.04 2.10 2.07 1k53A1 HIS -6 H -0.42 0.07 0.08 -0.55 8.41 7.60 1k53A1 HIS -6 HA 0.01 0.02 0.31 -0.75 4.63 4.21 1k53A1 HIS -6 HB2 -0.02 0.17 -0.01 -0.04 3.26 3.37 1k53A1 HIS -6 HB3 -0.06 0.02 0.09 -0.04 3.20 3.21 1k53A1 HIS -6 HD2 0.04 0.05 -0.08 -0.04 6.97 6.93 1k53A1 HIS -6 HE1 0.03 0.02 -0.07 -0.04 7.75 7.68 1k53A1 HIS -5 H 0.09 -0.04 -0.26 -0.55 8.41 7.66 1k53A1 HIS -5 HA -0.05 0.05 0.29 -0.75 4.63 4.16 1k53A1 HIS -5 HB2 -0.05 0.03 0.04 -0.04 3.26 3.23 1k53A1 HIS -5 HB3 -0.04 -0.04 0.08 -0.04 3.20 3.15 1k53A1 HIS -5 HD2 -0.05 -0.02 -0.11 -0.04 6.97 6.74 1k53A1 HIS -5 HE1 -0.06 0.01 -0.04 -0.04 7.75 7.60 1k53A1 HIS -4 H -0.33 0.16 0.15 -0.55 8.41 7.84 1k53A1 HIS -4 HA -0.26 0.09 0.86 -0.75 4.63 4.56 1k53A1 HIS -4 HB2 -0.24 0.19 -0.23 -0.04 3.26 2.94 1k53A1 HIS -4 HB3 -0.18 0.01 0.08 -0.04 3.20 3.07 1k53A1 HIS -4 HD2 -0.01 -0.01 -0.11 -0.04 6.97 6.79 1k53A1 HIS -4 HE1 0.10 -0.04 -0.03 -0.04 7.75 7.73 1k53A1 HIS -3 H -0.33 0.21 0.09 -0.55 8.41 7.83 1k53A1 HIS -3 HA -0.27 0.11 0.71 -0.75 4.63 4.43 1k53A1 HIS -3 HB2 -0.06 -0.01 0.18 -0.04 3.26 3.33 1k53A1 HIS -3 HB3 -0.10 0.04 0.03 -0.04 3.20 3.13 1k53A1 HIS -3 HD2 0.01 0.01 0.00 -0.04 6.97 6.95 1k53A1 HIS -3 HE1 0.07 0.02 -0.03 -0.04 7.75 7.76 1k53A1 HIS -2 H -0.18 0.19 0.14 -0.55 8.41 8.02 1k53A1 HIS -2 HA -0.32 0.08 0.60 -0.75 4.63 4.23 1k53A1 HIS -2 HB2 0.00 0.05 0.02 -0.04 3.26 3.30 1k53A1 HIS -2 HB3 -0.10 0.03 0.10 -0.04 3.20 3.18 1k53A1 HIS -2 HD2 -0.02 0.01 -0.19 -0.04 6.97 6.73 1k53A1 HIS -2 HE1 0.12 -0.08 -0.03 -0.04 7.75 7.72 1k53A1 HIS -1 H -0.50 0.23 0.20 -0.55 8.41 7.79 1k53A1 HIS -1 HA -0.22 0.17 0.81 -0.75 4.63 4.64 1k53A1 HIS -1 HB2 -0.12 -0.03 0.10 -0.04 3.26 3.18 1k53A1 HIS -1 HB3 -0.10 -0.06 0.03 -0.04 3.20 3.02 1k53A1 HIS -1 HD2 -0.05 -0.03 0.02 -0.04 6.97 6.87 1k53A1 HIS -1 HE1 -0.05 -0.01 -0.11 -0.04 7.75 7.54 1k53A1 ALA 0 H -0.08 0.23 0.14 -0.55 8.40 8.14 1k53A1 ALA 0 HA 0.02 0.05 0.41 -0.75 4.34 4.06 1k53A1 ALA 0 HB3 0.05 0.03 0.11 -0.04 1.41 1.55 1k53A1 MET 1 H 0.02 0.02 -0.24 -0.55 8.47 7.72 1k53A1 MET 1 HA 0.03 0.20 0.62 -0.75 4.52 4.61 1k53A1 MET 1 HB2 0.00 -0.02 -0.01 -0.04 2.15 2.08 1k53A1 MET 1 HB3 0.01 0.04 0.11 -0.04 2.03 2.14 1k53A1 MET 1 HG2 0.02 -0.10 -0.01 -0.04 2.63 2.50 1k53A1 MET 1 HG3 0.01 0.03 0.00 -0.04 2.56 2.56 1k53A1 MET 1 HE3 0.01 0.01 -0.00 -0.04 2.10 2.08 1k53A1 GLU 2 H 0.01 0.39 -0.39 -0.55 8.60 8.07 1k53A1 GLU 2 HA 0.04 0.02 0.38 -0.75 4.29 3.98 1k53A1 GLU 2 HB2 0.14 0.03 0.07 -0.04 2.09 2.29 1k53A1 GLU 2 HB3 0.09 -0.05 0.19 -0.04 1.99 2.18 1k53A1 GLU 2 HG2 0.08 0.15 0.15 -0.04 2.34 2.68 1k53A1 GLU 2 HG3 0.17 -0.06 -0.11 -0.04 2.34 2.31 1k53A1 GLU 3 H 0.07 0.17 0.19 -0.55 8.60 8.48 1k53A1 GLU 3 HA 0.07 0.16 0.86 -0.75 4.29 4.63 1k53A1 GLU 3 HB2 0.04 -0.04 0.16 -0.04 2.09 2.21 1k53A1 GLU 3 HB3 0.04 -0.00 0.01 -0.04 1.99 2.00 1k53A1 GLU 3 HG2 0.04 -0.01 -0.06 -0.04 2.34 2.27 1k53A1 GLU 3 HG3 0.03 0.19 -0.19 -0.04 2.34 2.33 1k53A1 VAL 4 H 0.10 0.56 0.34 -0.55 8.24 8.69 1k53A1 VAL 4 HA 0.17 0.15 0.84 -0.75 4.13 4.53 1k53A1 VAL 4 HB 0.23 -0.05 -0.16 -0.04 2.12 2.10 1k53A1 VAL 4 HG13 0.23 -0.01 -0.28 -0.04 0.97 0.87 1k53A1 VAL 4 HG23 0.44 0.01 -0.03 -0.04 0.95 1.33 1k53A1 THR 5 H 0.21 0.22 0.17 -0.55 8.28 8.33 1k53A1 THR 5 HA 0.07 0.36 1.10 -0.75 4.39 5.16 1k53A1 THR 5 HB 0.07 -0.02 0.11 -0.04 4.32 4.44 1k53A1 THR 5 HG23 0.02 -0.00 -0.20 -0.04 1.22 0.99 1k53A1 ILE 6 H 0.06 0.66 0.31 -0.55 8.25 8.73 1k53A1 ILE 6 HA 0.04 0.27 0.97 -0.75 4.18 4.70 1k53A1 ILE 6 HB -0.02 -0.05 0.04 -0.04 1.89 1.82 1k53A1 ILE 6 HG12 -0.14 -0.06 -0.24 -0.04 1.49 1.01 1k53A1 ILE 6 HG13 -0.36 -0.08 -0.31 -0.04 1.21 0.43 1k53A1 ILE 6 HG23 -0.20 0.01 -0.23 -0.04 0.93 0.47 1k53A1 ILE 6 HD13 -0.55 0.05 -0.07 -0.04 0.88 0.27 1k53A1 LYS 7 H 0.05 0.83 0.38 -0.55 8.42 9.13 1k53A1 LYS 7 HA 0.03 0.17 0.97 -0.75 4.32 4.74 1k53A1 LYS 7 HB2 0.04 -0.04 0.19 -0.04 1.87 2.02 1k53A1 LYS 7 HB3 0.02 -0.02 -0.03 -0.04 1.79 1.73 1k53A1 LYS 7 HG2 0.02 -0.02 -0.05 -0.04 1.46 1.37 1k53A1 LYS 7 HG3 0.02 -0.03 -0.18 -0.04 1.46 1.24 1k53A1 LYS 7 HD2 0.06 -0.02 -0.04 -0.04 1.69 1.64 1k53A1 LYS 7 HD3 0.10 0.20 0.12 -0.04 1.68 2.06 1k53A1 LYS 7 HE2 0.06 -0.07 -0.01 -0.04 2.99 2.93 1k53A1 LYS 7 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.93 1k53A1 ALA 8 H 0.07 0.78 0.37 -0.55 8.40 9.07 1k53A1 ALA 8 HA -0.02 0.23 1.10 -0.75 4.34 4.90 1k53A1 ALA 8 HB3 0.09 -0.01 0.09 -0.04 1.41 1.54 1k53A1 ASN 9 H -0.01 0.51 0.26 -0.55 8.53 8.74 1k53A1 ASN 9 HA 0.02 0.14 0.97 -0.75 4.76 5.14 1k53A1 ASN 9 HB2 0.00 -0.05 0.18 -0.04 2.88 2.97 1k53A1 ASN 9 HB3 0.01 0.05 0.01 -0.04 2.79 2.82 1k53A1 ASN 9 HD21 0.02 -0.02 -0.09 -0.04 7.03 6.90 1k53A1 ASN 9 HD22 0.01 -0.01 -0.08 -0.04 7.74 7.62 1k53A1 LEU 10 H 0.02 0.73 0.42 -0.55 8.37 8.99 1k53A1 LEU 10 HA -0.07 0.36 1.04 -0.75 4.35 4.94 1k53A1 LEU 10 HB2 -0.11 -0.07 0.04 -0.04 1.64 1.46 1k53A1 LEU 10 HB3 -0.21 0.02 -0.03 -0.04 1.64 1.37 1k53A1 LEU 10 HG 0.11 0.09 -0.08 -0.04 1.64 1.71 1k53A1 LEU 10 HD13 0.19 -0.01 -0.14 -0.04 0.93 0.93 1k53A1 LEU 10 HD23 0.05 -0.01 -0.28 -0.04 0.89 0.61 1k53A1 ILE 11 H -0.12 0.67 0.42 -0.55 8.25 8.67 1k53A1 ILE 11 HA -0.05 0.26 0.96 -0.75 4.18 4.60 1k53A1 ILE 11 HB -0.02 -0.06 0.11 -0.04 1.89 1.89 1k53A1 ILE 11 HG12 0.01 0.07 -0.10 -0.04 1.49 1.43 1k53A1 ILE 11 HG13 -0.02 -0.03 -0.38 -0.04 1.21 0.74 1k53A1 ILE 11 HG23 0.04 0.04 -0.09 -0.04 0.93 0.88 1k53A1 ILE 11 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.75 1k53A1 PHE 12 H 0.16 0.63 0.15 -0.55 8.34 8.72 1k53A1 PHE 12 HA 0.19 0.17 0.87 -0.75 4.62 5.09 1k53A1 PHE 12 HB2 0.01 -0.07 0.02 -0.04 3.15 3.08 1k53A1 PHE 12 HB3 -0.00 -0.05 0.11 -0.04 3.06 3.07 1k53A1 PHE 12 HD2 -0.15 0.06 -0.22 -0.04 7.28 6.93 1k53A1 PHE 12 HE2 -0.55 0.02 -0.20 -0.04 7.38 6.60 1k53A1 PHE 12 HZ -0.25 -0.00 -0.15 -0.04 7.32 6.87 1k53A1 ALA 13 H 0.27 0.17 0.12 -0.55 8.40 8.41 1k53A1 ALA 13 HA 0.11 0.17 0.38 -0.75 4.34 4.25 1k53A1 ALA 13 HB3 0.11 0.01 -0.08 -0.04 1.41 1.41 1k53A1 ASN 14 H 0.12 0.04 -0.20 -0.55 8.53 7.94 1k53A1 ASN 14 HA 0.05 0.20 0.65 -0.75 4.76 4.91 1k53A1 ASN 14 HB2 0.03 0.04 0.16 -0.04 2.88 3.07 1k53A1 ASN 14 HB3 0.04 0.01 0.07 -0.04 2.79 2.86 1k53A1 ASN 14 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 1k53A1 ASN 14 HD22 0.00 0.03 0.02 -0.04 7.74 7.75 1k53A1 ALA 15 H 0.11 0.56 -0.61 -0.55 8.40 7.92 1k53A1 ALA 15 HA 0.08 0.12 0.30 -0.75 4.34 4.09 1k53A1 ALA 15 HB3 0.05 0.06 0.05 -0.04 1.41 1.52 1k53A1 SER 16 H 0.14 -0.09 -0.40 -0.55 8.46 7.57 1k53A1 SER 16 HA 0.09 0.10 0.48 -0.75 4.49 4.40 1k53A1 SER 16 HB2 0.07 0.04 0.09 -0.04 3.95 4.11 1k53A1 SER 16 HB3 0.04 0.03 0.04 -0.04 3.93 4.00 1k53A1 THR 17 H 0.12 0.16 0.22 -0.55 8.28 8.24 1k53A1 THR 17 HA 0.19 0.25 0.92 -0.75 4.39 5.00 1k53A1 THR 17 HB 0.06 0.01 0.18 -0.04 4.32 4.53 1k53A1 THR 17 HG23 0.06 0.03 -0.19 -0.04 1.22 1.08 1k53A1 GLN 18 H 0.09 0.54 0.34 -0.55 8.47 8.89 1k53A1 GLN 18 HA 0.08 0.03 0.42 -0.75 4.36 4.13 1k53A1 GLN 18 HB2 0.11 0.00 0.13 -0.04 2.15 2.36 1k53A1 GLN 18 HB3 0.16 0.19 0.02 -0.04 2.02 2.35 1k53A1 GLN 18 HG2 0.40 -0.04 -0.21 -0.04 2.40 2.51 1k53A1 GLN 18 HG3 0.20 -0.02 -0.29 -0.04 2.39 2.24 1k53A1 GLN 18 HE21 0.11 -0.01 -0.07 -0.04 6.97 6.96 1k53A1 GLN 18 HE22 0.15 0.02 -0.13 -0.04 7.69 7.69 1k53A1 THR 19 H 0.04 0.22 0.22 -0.55 8.28 8.21 1k53A1 THR 19 HA 0.05 0.38 1.18 -0.75 4.39 5.25 1k53A1 THR 19 HB 0.01 -0.03 0.10 -0.04 4.32 4.35 1k53A1 THR 19 HG23 -0.00 -0.01 -0.20 -0.04 1.22 0.97 1k53A1 ALA 20 H 0.05 0.64 0.37 -0.55 8.40 8.91 1k53A1 ALA 20 HA -0.17 0.14 0.93 -0.75 4.34 4.48 1k53A1 ALA 20 HB3 -0.08 0.01 0.02 -0.04 1.41 1.32 1k53A1 GLU 21 H -0.37 0.19 0.19 -0.55 8.60 8.06 1k53A1 GLU 21 HA -0.12 0.34 1.12 -0.75 4.29 4.88 1k53A1 GLU 21 HB2 -0.18 -0.02 0.08 -0.04 2.09 1.94 1k53A1 GLU 21 HB3 -0.11 0.01 -0.05 -0.04 1.99 1.80 1k53A1 GLU 21 HG2 -0.04 0.03 -0.11 -0.04 2.34 2.18 1k53A1 GLU 21 HG3 -0.08 -0.07 -0.26 -0.04 2.34 1.89 1k53A1 PHE 22 H 0.04 0.57 0.35 -0.55 8.34 8.75 1k53A1 PHE 22 HA -0.07 0.14 0.94 -0.75 4.62 4.87 1k53A1 PHE 22 HB2 -0.12 0.00 0.11 -0.04 3.15 3.10 1k53A1 PHE 22 HB3 -0.09 -0.01 0.05 -0.04 3.06 2.96 1k53A1 PHE 22 HD2 -0.11 0.05 -0.09 -0.04 7.28 7.09 1k53A1 PHE 22 HE2 -0.12 0.01 -0.10 -0.04 7.38 7.12 1k53A1 PHE 22 HZ -0.38 -0.01 -0.07 -0.04 7.32 6.82 1k53A1 LYS 23 H 0.04 0.21 0.20 -0.55 8.42 8.31 1k53A1 LYS 23 HA 0.05 0.44 1.22 -0.75 4.32 5.27 1k53A1 LYS 23 HB2 0.00 -0.02 0.07 -0.04 1.87 1.88 1k53A1 LYS 23 HB3 0.02 0.02 0.07 -0.04 1.79 1.87 1k53A1 LYS 23 HG2 0.00 0.06 -0.19 -0.04 1.46 1.29 1k53A1 LYS 23 HG3 -0.04 -0.07 -0.28 -0.04 1.46 1.03 1k53A1 LYS 23 HD2 -0.03 0.00 -0.05 -0.04 1.69 1.57 1k53A1 LYS 23 HD3 -0.00 0.01 -0.07 -0.04 1.68 1.58 1k53A1 LYS 23 HE2 -0.02 -0.01 -0.11 -0.04 2.99 2.82 1k53A1 LYS 23 HE3 -0.05 -0.00 -0.10 -0.04 2.99 2.79 1k53A1 GLY 24 H 0.06 0.48 0.38 -0.55 8.43 8.80 1k53A1 GLY 24 HA2 0.05 0.08 0.36 -0.51 4.01 3.99 1k53A1 GLY 24 HA3 0.05 0.07 0.71 -0.51 4.01 4.32 1k53A1 THR 25 H 0.08 0.08 0.18 -0.55 8.28 8.06 1k53A1 THR 25 HA 0.15 0.29 0.45 -0.75 4.39 4.53 1k53A1 THR 25 HB 0.30 -0.04 0.15 -0.04 4.32 4.69 1k53A1 THR 25 HG23 0.13 0.06 0.15 -0.04 1.22 1.52 1k53A1 PHE 26 H 0.32 0.19 0.10 -0.55 8.34 8.39 1k53A1 PHE 26 HA -0.05 0.13 0.29 -0.75 4.62 4.24 1k53A1 PHE 26 HB2 -0.07 0.05 0.06 -0.04 3.15 3.15 1k53A1 PHE 26 HB3 -0.19 -0.05 0.07 -0.04 3.06 2.84 1k53A1 PHE 26 HD2 -0.38 -0.04 -0.18 -0.04 7.28 6.63 1k53A1 PHE 26 HE2 -0.66 0.01 -0.17 -0.04 7.38 6.52 1k53A1 PHE 26 HZ -0.27 0.01 0.01 -0.04 7.32 7.02 1k53A1 GLU 27 H 0.21 0.06 -0.18 -0.55 8.60 8.14 1k53A1 GLU 27 HA -0.01 0.16 0.37 -0.75 4.29 4.05 1k53A1 GLU 27 HB2 0.06 -0.06 0.05 -0.04 2.09 2.10 1k53A1 GLU 27 HB3 0.01 0.07 -0.04 -0.04 1.99 1.99 1k53A1 GLU 27 HG2 -0.05 0.06 -0.01 -0.04 2.34 2.30 1k53A1 GLU 27 HG3 0.08 0.08 -0.02 -0.04 2.34 2.44 1k53A1 LYS 28 H 0.05 0.03 -0.23 -0.55 8.42 7.71 1k53A1 LYS 28 HA -0.01 0.10 0.41 -0.75 4.32 4.07 1k53A1 LYS 28 HB2 0.05 -0.12 0.13 -0.04 1.87 1.89 1k53A1 LYS 28 HB3 0.02 0.10 -0.09 -0.04 1.79 1.78 1k53A1 LYS 28 HG2 0.04 0.04 0.04 -0.04 1.46 1.55 1k53A1 LYS 28 HG3 0.02 0.04 0.03 -0.04 1.46 1.51 1k53A1 LYS 28 HD2 0.02 0.03 -0.09 -0.04 1.69 1.62 1k53A1 LYS 28 HD3 0.05 -0.12 -0.02 -0.04 1.68 1.55 1k53A1 LYS 28 HE2 0.03 0.04 -0.00 -0.04 2.99 3.02 1k53A1 LYS 28 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 1k53A1 ALA 29 H -0.04 0.65 -0.27 -0.55 8.40 8.18 1k53A1 ALA 29 HA -0.01 0.03 0.22 -0.75 4.34 3.83 1k53A1 ALA 29 HB3 -0.04 0.02 -0.27 -0.04 1.41 1.08 1k53A1 THR 30 H -0.29 0.45 -0.39 -0.55 8.28 7.50 1k53A1 THR 30 HA -0.42 0.02 0.35 -0.75 4.39 3.58 1k53A1 THR 30 HB -0.27 0.10 0.15 -0.04 4.32 4.26 1k53A1 THR 30 HG23 -0.09 -0.02 -0.14 -0.04 1.22 0.93 1k53A1 SER 31 H -0.11 0.48 -0.21 -0.55 8.46 8.08 1k53A1 SER 31 HA 0.05 0.01 0.38 -0.75 4.49 4.17 1k53A1 SER 31 HB2 -0.03 0.09 0.17 -0.04 3.95 4.14 1k53A1 SER 31 HB3 -0.01 -0.05 -0.01 -0.04 3.93 3.82 1k53A1 GLU 32 H -0.15 0.59 -0.19 -0.55 8.60 8.30 1k53A1 GLU 32 HA -0.13 0.01 0.42 -0.75 4.29 3.83 1k53A1 GLU 32 HB2 -0.15 0.09 0.11 -0.04 2.09 2.10 1k53A1 GLU 32 HB3 -0.06 -0.04 -0.00 -0.04 1.99 1.85 1k53A1 GLU 32 HG2 -0.00 -0.05 0.01 -0.04 2.34 2.27 1k53A1 GLU 32 HG3 -0.03 0.19 0.03 -0.04 2.34 2.49 1k53A1 ALA 33 H -0.62 0.56 -0.24 -0.55 8.40 7.54 1k53A1 ALA 33 HA -1.80 0.02 0.38 -0.75 4.34 2.18 1k53A1 ALA 33 HB3 -0.62 0.04 0.03 -0.04 1.41 0.82 1k53A1 TYR 34 H -0.38 0.51 -0.15 -0.55 8.29 7.72 1k53A1 TYR 34 HA -0.49 0.02 0.40 -0.75 4.56 3.73 1k53A1 TYR 34 HB2 -0.09 0.13 0.10 -0.04 3.06 3.15 1k53A1 TYR 34 HB3 0.04 -0.04 -0.02 -0.04 2.98 2.92 1k53A1 TYR 34 HD2 -0.43 0.00 -0.08 -0.04 7.15 6.60 1k53A1 TYR 34 HE2 -0.06 -0.03 -0.10 -0.04 6.85 6.62 1k53A1 ALA 35 H -0.09 0.45 -0.31 -0.55 8.40 7.90 1k53A1 ALA 35 HA 0.07 0.01 0.41 -0.75 4.34 4.07 1k53A1 ALA 35 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 1k53A1 TYR 36 H -0.08 0.51 -0.25 -0.55 8.29 7.93 1k53A1 TYR 36 HA 0.02 0.01 0.44 -0.75 4.56 4.28 1k53A1 TYR 36 HB2 0.08 0.03 0.09 -0.04 3.06 3.22 1k53A1 TYR 36 HB3 -0.11 0.17 0.14 -0.04 2.98 3.14 1k53A1 TYR 36 HD2 0.14 0.01 -0.03 -0.04 7.15 7.23 1k53A1 TYR 36 HE2 0.08 -0.01 -0.08 -0.04 6.85 6.80 1k53A1 ALA 37 H -0.18 0.46 -0.18 -0.55 8.40 7.95 1k53A1 ALA 37 HA -0.13 0.01 0.30 -0.75 4.34 3.77 1k53A1 ALA 37 HB3 -1.12 0.04 0.03 -0.04 1.41 0.32 1k53A1 ASP 38 H 0.04 0.48 -0.33 -0.55 8.40 8.04 1k53A1 ASP 38 HA 0.44 -0.00 0.40 -0.75 4.63 4.72 1k53A1 ASP 38 HB2 0.14 0.16 0.15 -0.04 2.71 3.13 1k53A1 ASP 38 HB3 0.16 -0.06 -0.01 -0.04 2.70 2.76 1k53A1 THR 39 H 0.04 0.43 -0.27 -0.55 8.28 7.93 1k53A1 THR 39 HA 0.06 0.02 0.46 -0.75 4.39 4.18 1k53A1 THR 39 HB 0.05 -0.08 0.09 -0.04 4.32 4.35 1k53A1 THR 39 HG23 0.10 0.10 0.08 -0.04 1.22 1.46 1k53A1 LEU 40 H -0.04 0.41 -0.38 -0.55 8.37 7.81 1k53A1 LEU 40 HA -0.09 0.07 0.61 -0.75 4.35 4.18 1k53A1 LEU 40 HB2 -0.18 0.17 0.02 -0.04 1.64 1.61 1k53A1 LEU 40 HB3 -0.36 -0.09 0.04 -0.04 1.64 1.19 1k53A1 LEU 40 HG -0.64 0.22 -0.05 -0.04 1.64 1.13 1k53A1 LEU 40 HD13 -0.39 -0.02 -0.11 -0.04 0.93 0.36 1k53A1 LEU 40 HD23 -0.19 -0.01 -0.10 -0.04 0.89 0.54 1k53A1 LYS 41 H 0.19 0.35 -0.41 -0.55 8.42 7.99 1k53A1 LYS 41 HA 0.34 0.25 0.34 -0.75 4.32 4.50 1k53A1 LYS 41 HB2 0.39 0.05 0.11 -0.04 1.87 2.39 1k53A1 LYS 41 HB3 0.18 0.06 0.07 -0.04 1.79 2.05 1k53A1 LYS 41 HG2 0.21 0.11 -0.45 -0.04 1.46 1.28 1k53A1 LYS 41 HG3 0.14 -0.07 -0.07 -0.04 1.46 1.42 1k53A1 LYS 41 HD2 0.07 0.02 -0.11 -0.04 1.69 1.63 1k53A1 LYS 41 HD3 0.09 0.01 -0.49 -0.04 1.68 1.25 1k53A1 LYS 41 HE2 0.05 -0.11 -0.16 -0.04 2.99 2.73 1k53A1 LYS 41 HE3 0.00 -0.02 -0.08 -0.04 2.99 2.86 1k53A1 LYS 42 H 0.07 0.24 -0.19 -0.55 8.42 7.99 1k53A1 LYS 42 HA 0.05 0.04 0.34 -0.75 4.32 4.00 1k53A1 LYS 42 HB2 0.04 0.01 0.09 -0.04 1.87 1.97 1k53A1 LYS 42 HB3 0.02 0.03 0.06 -0.04 1.79 1.87 1k53A1 LYS 42 HG2 0.01 0.02 -0.24 -0.04 1.46 1.21 1k53A1 LYS 42 HG3 0.02 -0.02 0.03 -0.04 1.46 1.46 1k53A1 LYS 42 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1k53A1 LYS 42 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1k53A1 LYS 42 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 1k53A1 LYS 42 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1k53A1 ASP 43 H 0.00 0.16 -0.27 -0.55 8.40 7.75 1k53A1 ASP 43 HA -0.01 0.15 0.73 -0.75 4.63 4.76 1k53A1 ASP 43 HB2 -0.07 0.06 0.05 -0.04 2.71 2.70 1k53A1 ASP 43 HB3 -0.07 -0.03 0.04 -0.04 2.70 2.60 1k53A1 ASN 44 H 0.03 0.39 -0.08 -0.55 8.53 8.33 1k53A1 ASN 44 HA 0.05 0.17 1.09 -0.75 4.76 5.31 1k53A1 ASN 44 HB2 -0.14 0.17 -0.02 -0.04 2.88 2.84 1k53A1 ASN 44 HB3 0.17 -0.16 0.12 -0.04 2.79 2.87 1k53A1 ASN 44 HD21 -0.28 -0.06 -0.06 -0.04 7.03 6.58 1k53A1 ASN 44 HD22 -0.18 0.52 0.13 -0.04 7.74 8.17 1k53A1 GLY 45 H 0.13 0.57 0.02 -0.55 8.43 8.60 1k53A1 GLY 45 HA2 0.11 0.06 0.34 -0.51 4.01 4.01 1k53A1 GLY 45 HA3 0.15 0.03 0.63 -0.51 4.01 4.31 1k53A1 GLU 46 H 0.07 0.13 0.16 -0.55 8.60 8.41 1k53A1 GLU 46 HA 0.02 0.05 0.44 -0.75 4.29 4.04 1k53A1 GLU 46 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.10 1k53A1 GLU 46 HB3 -0.16 0.09 0.04 -0.04 1.99 1.92 1k53A1 GLU 46 HG2 -0.09 0.01 0.06 -0.04 2.34 2.28 1k53A1 GLU 46 HG3 -0.02 -0.02 0.09 -0.04 2.34 2.35 1k53A1 TRP 47 H -0.44 0.11 0.20 -0.55 7.97 7.30 1k53A1 TRP 47 HA -0.35 0.45 1.26 -0.75 4.62 5.23 1k53A1 TRP 47 HB2 -0.70 -0.00 -0.07 -0.04 3.23 2.41 1k53A1 TRP 47 HB3 -1.24 0.05 -0.16 -0.04 3.23 1.84 1k53A1 TRP 47 HD1 0.04 0.10 -0.12 -0.04 7.22 7.21 1k53A1 TRP 47 HE1 0.01 -0.01 -0.21 -0.04 10.20 9.96 1k53A1 TRP 47 HE3 -0.15 0.03 -0.61 -0.04 7.59 6.82 1k53A1 TRP 47 HZ2 -0.04 0.02 -0.05 -0.04 7.44 7.33 1k53A1 TRP 47 HZ3 -0.02 -0.05 -0.15 -0.04 7.13 6.87 1k53A1 TRP 47 HH2 -0.43 -0.02 -0.06 -0.04 7.19 6.64 1k53A1 THR 48 H 0.03 0.63 0.38 -0.55 8.28 8.77 1k53A1 THR 48 HA -0.01 0.11 0.86 -0.75 4.39 4.60 1k53A1 THR 48 HB 0.00 -0.00 0.11 -0.04 4.32 4.39 1k53A1 THR 48 HG23 0.00 0.00 -0.08 -0.04 1.22 1.10 1k53A1 VAL 49 H 0.14 0.20 0.18 -0.55 8.24 8.20 1k53A1 VAL 49 HA 0.11 0.43 1.21 -0.75 4.13 5.12 1k53A1 VAL 49 HB 0.42 0.00 -0.18 -0.04 2.12 2.32 1k53A1 VAL 49 HG13 0.29 -0.01 -0.04 -0.04 0.97 1.17 1k53A1 VAL 49 HG23 0.14 -0.02 -0.28 -0.04 0.95 0.75 1k53A1 ASP 50 H 0.05 0.60 0.23 -0.55 8.40 8.73 1k53A1 ASP 50 HA 0.04 0.10 0.79 -0.75 4.63 4.81 1k53A1 ASP 50 HB2 0.02 0.02 0.19 -0.04 2.71 2.90 1k53A1 ASP 50 HB3 0.03 0.01 0.04 -0.04 2.70 2.75 1k53A1 VAL 51 H 0.05 0.15 0.10 -0.55 8.24 7.99 1k53A1 VAL 51 HA 0.03 0.18 0.80 -0.75 4.13 4.39 1k53A1 VAL 51 HB 0.03 -0.02 0.08 -0.04 2.12 2.17 1k53A1 VAL 51 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 1k53A1 VAL 51 HG23 0.06 0.01 -0.04 -0.04 0.95 0.95 1k53A1 ALA 52 H 0.05 0.76 0.40 -0.55 8.40 9.06 1k53A1 ALA 52 HA 0.07 0.14 0.77 -0.75 4.34 4.57 1k53A1 ALA 52 HB3 0.05 0.01 -0.02 -0.04 1.41 1.41 1k53A1 ASP 53 H 0.08 0.21 0.17 -0.55 8.40 8.31 1k53A1 ASP 53 HA 0.10 0.09 0.37 -0.75 4.63 4.43 1k53A1 ASP 53 HB2 0.14 0.02 -0.10 -0.04 2.71 2.73 1k53A1 ASP 53 HB3 0.13 0.06 0.19 -0.04 2.70 3.04 1k53A1 LYS 54 H 0.14 0.09 -0.13 -0.55 8.42 7.97 1k53A1 LYS 54 HA 0.23 0.02 0.25 -0.75 4.32 4.07 1k53A1 LYS 54 HB2 0.32 0.11 0.15 -0.04 1.87 2.41 1k53A1 LYS 54 HB3 0.18 -0.01 0.14 -0.04 1.79 2.06 1k53A1 LYS 54 HG2 0.14 -0.04 -0.62 -0.04 1.46 0.90 1k53A1 LYS 54 HG3 0.10 0.05 -0.08 -0.04 1.46 1.50 1k53A1 LYS 54 HD2 0.07 0.04 0.02 -0.04 1.69 1.78 1k53A1 LYS 54 HD3 0.10 -0.11 0.02 -0.04 1.68 1.65 1k53A1 LYS 54 HE2 0.04 0.02 0.01 -0.04 2.99 3.02 1k53A1 LYS 54 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.95 1k53A1 GLY 55 H 0.16 0.33 -0.58 -0.55 8.43 7.79 1k53A1 GLY 55 HA2 0.07 -0.04 0.26 -0.51 4.01 3.79 1k53A1 GLY 55 HA3 0.18 0.19 0.74 -0.51 4.01 4.60 1k53A1 TYR 56 H 0.36 0.55 -0.04 -0.55 8.29 8.61 1k53A1 TYR 56 HA 0.07 0.09 0.65 -0.75 4.56 4.62 1k53A1 TYR 56 HB2 0.08 0.07 0.18 -0.04 3.06 3.35 1k53A1 TYR 56 HB3 0.07 0.01 0.24 -0.04 2.98 3.26 1k53A1 TYR 56 HD2 0.13 0.23 0.07 -0.04 7.15 7.53 1k53A1 TYR 56 HE2 0.13 -0.03 0.01 -0.04 6.85 6.91 1k53A1 THR 57 H 0.10 0.32 -0.17 -0.55 8.28 7.97 1k53A1 THR 57 HA 0.03 0.35 1.06 -0.75 4.39 5.08 1k53A1 THR 57 HB 0.07 -0.15 -0.14 -0.04 4.32 4.05 1k53A1 THR 57 HG23 0.03 0.00 -0.19 -0.04 1.22 1.02 1k53A1 LEU 58 H -0.04 0.79 0.32 -0.55 8.37 8.89 1k53A1 LEU 58 HA -0.03 0.12 0.93 -0.75 4.35 4.62 1k53A1 LEU 58 HB2 -0.19 -0.03 0.11 -0.04 1.64 1.49 1k53A1 LEU 58 HB3 -0.19 -0.00 -0.08 -0.04 1.64 1.33 1k53A1 LEU 58 HG -0.20 0.01 -0.31 -0.04 1.64 1.09 1k53A1 LEU 58 HD13 -0.72 -0.00 -0.11 -0.04 0.93 0.06 1k53A1 LEU 58 HD23 -0.09 0.03 -0.13 -0.04 0.89 0.66 1k53A1 ASN 59 H -0.00 0.60 0.21 -0.55 8.53 8.79 1k53A1 ASN 59 HA -0.02 0.22 0.95 -0.75 4.76 5.15 1k53A1 ASN 59 HB2 0.01 0.06 0.26 -0.04 2.88 3.17 1k53A1 ASN 59 HB3 -0.00 0.03 0.05 -0.04 2.79 2.84 1k53A1 ASN 59 HD21 0.02 -0.07 -0.09 -0.04 7.03 6.86 1k53A1 ASN 59 HD22 0.02 0.07 -0.05 -0.04 7.74 7.74 1k53A1 ILE 60 H -0.07 0.62 0.27 -0.55 8.25 8.52 1k53A1 ILE 60 HA -0.06 0.37 1.15 -0.75 4.18 4.89 1k53A1 ILE 60 HB -0.21 -0.03 0.01 -0.04 1.89 1.63 1k53A1 ILE 60 HG12 -0.15 -0.01 -0.27 -0.04 1.49 1.02 1k53A1 ILE 60 HG13 -0.15 -0.05 -0.50 -0.04 1.21 0.47 1k53A1 ILE 60 HG23 -0.60 -0.00 -0.23 -0.04 0.93 0.05 1k53A1 ILE 60 HD13 -0.50 -0.01 -0.17 -0.04 0.88 0.16 1k53A1 LYS 61 H -0.08 0.58 0.39 -0.55 8.42 8.76 1k53A1 LYS 61 HA -0.06 0.29 1.10 -0.75 4.32 4.90 1k53A1 LYS 61 HB2 -0.01 -0.03 -0.03 -0.04 1.87 1.76 1k53A1 LYS 61 HB3 -0.02 -0.07 0.10 -0.04 1.79 1.77 1k53A1 LYS 61 HG2 0.02 -0.07 -0.19 -0.04 1.46 1.18 1k53A1 LYS 61 HG3 0.04 0.18 -0.23 -0.04 1.46 1.42 1k53A1 LYS 61 HD2 0.04 0.07 -0.14 -0.04 1.69 1.62 1k53A1 LYS 61 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 1k53A1 LYS 61 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.88 1k53A1 LYS 61 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 1k53A1 PHE 62 H 0.18 0.63 0.36 -0.55 8.34 8.96 1k53A1 PHE 62 HA 0.13 0.30 0.87 -0.75 4.62 5.17 1k53A1 PHE 62 HB2 0.11 -0.17 0.19 -0.04 3.15 3.23 1k53A1 PHE 62 HB3 0.16 0.26 -0.05 -0.04 3.06 3.39 1k53A1 PHE 62 HD2 -0.17 0.22 -0.23 -0.04 7.28 7.06 1k53A1 PHE 62 HE2 -0.16 0.07 -0.15 -0.04 7.38 7.10 1k53A1 PHE 62 HZ -0.29 -0.07 -0.09 -0.04 7.32 6.83 1k53A1 ALA 63 H 0.15 0.70 0.21 -0.55 8.40 8.91 1k53A1 ALA 63 HA 0.08 0.06 0.49 -0.75 4.34 4.22 1k53A1 ALA 63 HB3 0.04 -0.04 0.08 -0.04 1.41 1.45 1k53A1 GLY 64 H 0.19 0.37 0.01 -0.55 8.43 8.45 1k53A1 GLY 64 HA2 0.12 0.13 0.04 -0.51 4.01 3.78 1k53A1 GLY 64 HA3 0.09 0.10 0.41 -0.51 4.01 4.10