============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 3 0.900 56.106 -8.265 -2.899 -99.200 -91.000 PHE 12 1.000 55.178 1.051 -8.361 -99.200 -91.000 TRP 16 1.040 70.407 -1.732 -6.760 -99.200 -91.000 TRP6 16 1.020 68.650 -0.141 -7.059 -99.200 -91.000 HIS 18 0.900 76.234 -8.788 -1.781 -99.200 -91.000 TYR 28 0.840 60.511 -0.818 -0.862 -99.200 -91.000 PHE 36 1.000 65.662 -4.377 2.504 -99.200 -91.000 TRP 39 1.040 74.645 -8.902 6.669 -99.200 -91.000 TRP6 39 1.020 75.791 -8.494 4.604 -99.200 -91.000 TRP 40 1.040 68.635 -9.815 2.342 -99.200 -91.000 TRP6 40 1.020 69.550 -10.675 0.300 -99.200 -91.000 TYR 53 0.840 67.716 3.326 3.421 -99.200 -91.000 TYR 54 0.840 64.528 1.506 11.618 -99.200 -91.000 TRP 66 1.040 61.407 11.986 -7.212 -99.200 -91.000 TRP6 66 1.020 59.333 11.574 -6.100 -99.200 -91.000 HIS 67 0.900 67.537 12.629 -1.733 -99.200 -91.000 TYR 71 0.840 73.155 1.992 3.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f53A1 ILE 1 HA 0.14 0.07 -0.16 -0.75 4.18 3.48 1f53A1 ILE 1 HB -0.03 -0.00 -0.27 -0.04 1.89 1.55 1f53A1 ILE 1 HG12 0.01 -0.09 -0.54 -0.04 1.49 0.82 1f53A1 ILE 1 HG13 -0.16 -0.10 -0.48 -0.04 1.21 0.42 1f53A1 ILE 1 HG23 -0.03 -0.03 -0.10 -0.04 0.93 0.73 1f53A1 ILE 1 HD13 0.00 -0.03 -0.12 -0.04 0.88 0.69 1f53A1 ASP 2 H 0.16 -0.07 0.25 -0.55 8.40 8.19 1f53A1 ASP 2 HA 0.06 0.15 0.57 -0.75 4.63 4.66 1f53A1 ASP 2 HB2 0.08 0.11 -0.52 -0.04 2.71 2.33 1f53A1 ASP 2 HB3 0.02 -0.03 -0.17 -0.04 2.70 2.48 1f53A1 HIS 3 H 0.09 0.19 0.12 -0.55 8.41 8.27 1f53A1 HIS 3 HA -0.08 0.17 0.88 -0.75 4.63 4.85 1f53A1 HIS 3 HB2 -0.06 -0.03 0.15 -0.04 3.26 3.29 1f53A1 HIS 3 HB3 -0.08 0.02 0.06 -0.04 3.20 3.16 1f53A1 HIS 3 HD2 -0.07 -0.01 -0.16 -0.04 6.97 6.68 1f53A1 HIS 3 HE1 -0.07 -0.00 -0.02 -0.04 7.75 7.61 1f53A1 VAL 4 H -0.33 0.54 0.27 -0.55 8.24 8.17 1f53A1 VAL 4 HA -0.30 0.14 0.58 -0.75 4.13 3.80 1f53A1 VAL 4 HB -1.54 -0.01 -0.21 -0.04 2.12 0.31 1f53A1 VAL 4 HG13 -0.40 -0.03 -0.31 -0.04 0.97 0.20 1f53A1 VAL 4 HG23 -0.80 -0.06 -0.55 -0.04 0.95 -0.50 1f53A1 PRO 5 HA -0.20 0.08 0.48 -0.51 4.44 4.30 1f53A1 PRO 5 HB2 -0.08 0.01 0.26 -0.04 2.28 2.43 1f53A1 PRO 5 HB3 -0.11 0.01 0.14 -0.04 2.02 2.02 1f53A1 PRO 5 HG2 -0.07 0.07 0.09 -0.04 2.03 2.08 1f53A1 PRO 5 HG3 -0.07 0.02 0.09 -0.04 2.03 2.03 1f53A1 PRO 5 HD2 -0.18 0.11 0.12 -0.04 3.68 3.69 1f53A1 PRO 5 HD3 -0.14 0.12 0.11 -0.04 3.65 3.69 1f53A1 CYS 6 H -0.30 0.68 -0.20 -0.55 8.50 8.13 1f53A1 CYS 6 HA 0.00 0.05 0.20 -0.75 4.58 4.08 1f53A1 CYS 6 HB2 -0.03 0.19 -0.07 -0.04 2.97 3.02 1f53A1 CYS 6 HB3 -0.01 -0.11 -0.02 -0.04 2.97 2.78 1f53A1 ARG 7 H 0.19 0.15 -0.17 -0.55 8.46 8.08 1f53A1 ARG 7 HA 0.27 0.25 0.54 -0.75 4.34 4.65 1f53A1 ARG 7 HB2 -0.07 -0.08 -0.12 -0.04 1.90 1.58 1f53A1 ARG 7 HB3 -0.05 -0.01 -0.02 -0.04 1.80 1.68 1f53A1 ARG 7 HG2 -0.04 0.08 -0.01 -0.04 1.67 1.66 1f53A1 ARG 7 HG3 -0.59 -0.03 -0.02 -0.04 1.67 0.99 1f53A1 ARG 7 HD2 -0.16 0.02 0.00 -0.04 3.22 3.04 1f53A1 ARG 7 HD3 -0.11 0.05 -0.03 -0.04 3.22 3.09 1f53A1 GLY 8 H 0.06 0.54 -0.45 -0.55 8.43 8.03 1f53A1 GLY 8 HA2 0.02 0.07 0.27 -0.51 4.01 3.85 1f53A1 GLY 8 HA3 0.02 0.14 0.46 -0.51 4.01 4.11 1f53A1 GLY 9 H 0.03 -0.17 -0.75 -0.55 8.43 7.00 1f53A1 GLY 9 HA2 0.03 -0.03 0.19 -0.51 4.01 3.69 1f53A1 GLY 9 HA3 0.03 0.24 0.77 -0.51 4.01 4.54 1f53A1 GLU 10 H 0.01 -0.09 -0.17 -0.55 8.60 7.81 1f53A1 GLU 10 HA -0.01 0.11 0.52 -0.75 4.29 4.15 1f53A1 GLU 10 HB2 0.01 0.14 -0.38 -0.04 2.09 1.82 1f53A1 GLU 10 HB3 -0.01 0.05 -0.04 -0.04 1.99 1.95 1f53A1 GLU 10 HG2 0.01 -0.03 0.21 -0.04 2.34 2.48 1f53A1 GLU 10 HG3 0.01 -0.00 0.12 -0.04 2.34 2.43 1f53A1 ASN 11 H -0.04 0.12 0.13 -0.55 8.53 8.19 1f53A1 ASN 11 HA -0.23 0.23 0.43 -0.75 4.76 4.43 1f53A1 ASN 11 HB2 -0.11 0.10 -0.65 -0.04 2.88 2.18 1f53A1 ASN 11 HB3 -0.29 -0.14 0.14 -0.04 2.79 2.46 1f53A1 ASN 11 HD21 -0.04 -0.04 0.12 -0.04 7.03 7.03 1f53A1 ASN 11 HD22 -0.09 0.00 0.10 -0.04 7.74 7.70 1f53A1 PHE 12 H -0.34 0.13 0.14 -0.55 8.34 7.72 1f53A1 PHE 12 HA -0.15 0.02 0.34 -0.75 4.62 4.08 1f53A1 PHE 12 HB2 -0.13 -0.32 -0.54 -0.04 3.15 2.12 1f53A1 PHE 12 HB3 -0.18 0.15 0.11 -0.04 3.06 3.09 1f53A1 PHE 12 HD2 -0.09 -0.05 -0.39 -0.04 7.28 6.70 1f53A1 PHE 12 HE2 -0.03 0.01 -0.12 -0.04 7.38 7.20 1f53A1 PHE 12 HZ -0.02 0.03 -0.08 -0.04 7.32 7.21 1f53A1 LEU 13 H -0.11 0.46 0.25 -0.55 8.37 8.43 1f53A1 LEU 13 HA -0.22 0.14 0.94 -0.75 4.35 4.45 1f53A1 LEU 13 HB2 -1.14 -0.01 -0.01 -0.04 1.64 0.44 1f53A1 LEU 13 HB3 -0.70 -0.03 -0.06 -0.04 1.64 0.80 1f53A1 LEU 13 HG -0.09 0.10 -0.21 -0.04 1.64 1.40 1f53A1 LEU 13 HD13 -0.13 0.09 -0.57 -0.04 0.93 0.27 1f53A1 LEU 13 HD23 -0.01 0.10 -0.10 -0.04 0.89 0.84 1f53A1 LYS 14 H -0.09 0.49 0.24 -0.55 8.42 8.50 1f53A1 LYS 14 HA -0.25 0.33 1.08 -0.75 4.32 4.72 1f53A1 LYS 14 HB2 0.01 0.05 0.03 -0.04 1.87 1.92 1f53A1 LYS 14 HB3 0.13 -0.09 -0.01 -0.04 1.79 1.79 1f53A1 LYS 14 HG2 -0.35 0.12 -0.09 -0.04 1.46 1.10 1f53A1 LYS 14 HG3 -0.15 -0.07 -0.12 -0.04 1.46 1.09 1f53A1 LYS 14 HD2 -1.21 -0.05 -0.18 -0.04 1.69 0.22 1f53A1 LYS 14 HD3 -0.39 0.04 -0.13 -0.04 1.68 1.17 1f53A1 LYS 14 HE2 0.17 -0.01 -0.07 -0.04 2.99 3.04 1f53A1 LYS 14 HE3 0.45 0.01 -0.09 -0.04 2.99 3.31 1f53A1 ILE 15 H -0.12 1.04 0.34 -0.55 8.25 8.97 1f53A1 ILE 15 HA 0.44 -0.02 1.12 -0.75 4.18 4.96 1f53A1 ILE 15 HB 0.43 0.01 0.13 -0.04 1.89 2.42 1f53A1 ILE 15 HG12 0.28 -0.04 -0.48 -0.04 1.49 1.21 1f53A1 ILE 15 HG13 0.53 0.01 -0.14 -0.04 1.21 1.57 1f53A1 ILE 15 HG23 0.30 0.05 0.03 -0.04 0.93 1.27 1f53A1 ILE 15 HD13 0.10 -0.02 -0.07 -0.04 0.88 0.86 1f53A1 TRP 16 H 0.76 1.02 0.34 -0.55 7.97 9.55 1f53A1 TRP 16 HA 0.08 0.07 0.59 -0.75 4.62 4.61 1f53A1 TRP 16 HB2 0.05 -0.05 0.02 -0.04 3.23 3.21 1f53A1 TRP 16 HB3 0.07 -0.01 -0.35 -0.04 3.23 2.90 1f53A1 TRP 16 HD1 0.03 0.02 -0.20 -0.04 7.22 7.03 1f53A1 TRP 16 HE1 0.01 0.04 -0.12 -0.04 10.20 10.08 1f53A1 TRP 16 HE3 0.01 -0.03 -0.40 -0.04 7.59 7.14 1f53A1 TRP 16 HZ2 -0.01 0.04 -0.12 -0.04 7.44 7.31 1f53A1 TRP 16 HZ3 -0.03 0.11 -0.20 -0.04 7.13 6.96 1f53A1 TRP 16 HH2 -0.03 0.03 -0.12 -0.04 7.19 7.03 1f53A1 SER 17 H 0.13 0.79 0.27 -0.55 8.46 9.11 1f53A1 SER 17 HA 0.19 -0.02 -0.18 -0.75 4.49 3.72 1f53A1 SER 17 HB2 0.63 -0.09 -0.09 -0.04 3.95 4.36 1f53A1 SER 17 HB3 -0.17 0.13 -0.01 -0.04 3.93 3.85 1f53A1 HIS 18 H 0.33 0.17 -0.00 -0.55 8.41 8.36 1f53A1 HIS 18 HA 0.34 0.19 0.80 -0.75 4.63 5.21 1f53A1 HIS 18 HB2 0.21 -0.13 -0.12 -0.04 3.26 3.19 1f53A1 HIS 18 HB3 0.19 0.26 0.23 -0.04 3.20 3.83 1f53A1 HIS 18 HD2 0.15 -0.00 -0.03 -0.04 6.97 7.04 1f53A1 HIS 18 HE1 0.02 0.12 -0.15 -0.04 7.75 7.70 1f53A1 SER 19 H 0.09 0.43 -0.09 -0.55 8.46 8.34 1f53A1 SER 19 HA -0.70 0.02 0.28 -0.75 4.49 3.34 1f53A1 SER 19 HB2 -0.60 -0.07 0.11 -0.04 3.95 3.34 1f53A1 SER 19 HB3 -0.88 -0.04 -0.81 -0.04 3.93 2.16 1f53A1 GLY 20 H -0.68 0.11 0.06 -0.55 8.43 7.37 1f53A1 GLY 20 HA2 -0.24 0.01 0.33 -0.51 4.01 3.59 1f53A1 GLY 20 HA3 -0.15 -0.05 0.35 -0.51 4.01 3.66 1f53A1 GLY 21 H 0.12 0.02 0.19 -0.55 8.43 8.22 1f53A1 GLY 21 HA2 0.06 -0.03 0.36 -0.51 4.01 3.89 1f53A1 GLY 21 HA3 0.15 -0.06 0.44 -0.51 4.01 4.03 1f53A1 GLN 22 H 0.26 0.12 0.10 -0.55 8.47 8.41 1f53A1 GLN 22 HA 0.22 0.17 0.65 -0.75 4.36 4.64 1f53A1 GLN 22 HB2 0.06 -0.12 0.17 -0.04 2.15 2.22 1f53A1 GLN 22 HB3 0.09 0.03 -0.23 -0.04 2.02 1.87 1f53A1 GLN 22 HG2 0.12 -0.11 -0.03 -0.04 2.40 2.34 1f53A1 GLN 22 HG3 0.12 0.35 -0.23 -0.04 2.39 2.60 1f53A1 GLN 22 HE21 0.05 -0.03 -0.03 -0.04 6.97 6.92 1f53A1 GLN 22 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.65 1f53A1 GLN 23 H -0.03 0.08 0.13 -0.55 8.47 8.10 1f53A1 GLN 23 HA 0.31 0.08 0.49 -0.75 4.36 4.49 1f53A1 GLN 23 HB2 0.09 -0.02 -0.06 -0.04 2.15 2.11 1f53A1 GLN 23 HB3 -0.31 0.01 0.07 -0.04 2.02 1.75 1f53A1 GLN 23 HG2 0.01 -0.06 0.11 -0.04 2.40 2.42 1f53A1 GLN 23 HG3 0.07 -0.00 -0.20 -0.04 2.39 2.21 1f53A1 GLN 23 HE21 0.06 -0.01 -0.05 -0.04 6.97 6.92 1f53A1 GLN 23 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1f53A1 SER 24 H 0.24 0.32 0.05 -0.55 8.46 8.52 1f53A1 SER 24 HA -0.02 -0.00 0.47 -0.75 4.49 4.18 1f53A1 SER 24 HB2 0.12 0.16 -0.55 -0.04 3.95 3.64 1f53A1 SER 24 HB3 -0.05 -0.01 -0.01 -0.04 3.93 3.82 1f53A1 VAL 25 H -0.31 0.15 0.09 -0.55 8.24 7.61 1f53A1 VAL 25 HA -0.46 0.19 1.05 -0.75 4.13 4.15 1f53A1 VAL 25 HB -2.60 -0.07 -0.12 -0.04 2.12 -0.71 1f53A1 VAL 25 HG13 -0.53 0.00 0.06 -0.04 0.97 0.46 1f53A1 VAL 25 HG23 -1.84 0.04 -0.31 -0.04 0.95 -1.20 1f53A1 ASP 26 H -0.10 0.58 0.46 -0.55 8.40 8.80 1f53A1 ASP 26 HA -0.17 0.11 0.67 -0.75 4.63 4.48 1f53A1 ASP 26 HB2 0.12 0.04 0.17 -0.04 2.71 3.00 1f53A1 ASP 26 HB3 0.08 -0.06 -0.01 -0.04 2.70 2.68 1f53A1 CYS 27 H -0.19 0.19 0.20 -0.55 8.50 8.16 1f53A1 CYS 27 HA -0.28 0.32 1.26 -0.75 4.58 5.12 1f53A1 CYS 27 HB2 -0.25 -0.04 -0.02 -0.04 2.97 2.61 1f53A1 CYS 27 HB3 -0.26 0.18 0.44 -0.04 2.97 3.29 1f53A1 TYR 28 H -0.88 0.22 0.23 -0.55 8.29 7.31 1f53A1 TYR 28 HA -0.26 0.06 1.15 -0.75 4.56 4.75 1f53A1 TYR 28 HB2 -0.09 -0.23 0.33 -0.04 3.06 3.03 1f53A1 TYR 28 HB3 -0.16 -0.02 0.04 -0.04 2.98 2.79 1f53A1 TYR 28 HD2 -0.12 0.01 -0.24 -0.04 7.15 6.77 1f53A1 TYR 28 HE2 -0.04 -0.01 -0.14 -0.04 6.85 6.62 1f53A1 ALA 29 H 0.12 0.21 0.32 -0.55 8.40 8.51 1f53A1 ALA 29 HA 0.09 0.05 0.78 -0.75 4.34 4.51 1f53A1 ALA 29 HB3 0.06 0.01 -0.27 -0.04 1.41 1.17 1f53A1 ASN 30 H 0.15 0.04 0.06 -0.55 8.53 8.24 1f53A1 ASN 30 HA 0.09 0.00 0.28 -0.75 4.76 4.38 1f53A1 ASN 30 HB2 0.09 0.41 -0.03 -0.04 2.88 3.31 1f53A1 ASN 30 HB3 0.08 -0.06 0.14 -0.04 2.79 2.90 1f53A1 ASN 30 HD21 0.06 0.19 -0.15 -0.04 7.03 7.09 1f53A1 ASN 30 HD22 0.08 -0.06 -0.14 -0.04 7.74 7.58 1f53A1 ARG 31 H 0.08 0.15 0.15 -0.55 8.46 8.29 1f53A1 ARG 31 HA 0.12 -0.00 0.74 -0.75 4.34 4.43 1f53A1 ARG 31 HB2 0.08 0.09 -0.46 -0.04 1.90 1.57 1f53A1 ARG 31 HB3 0.09 -0.12 -0.18 -0.04 1.80 1.54 1f53A1 ARG 31 HG2 0.06 -0.06 0.11 -0.04 1.67 1.75 1f53A1 ARG 31 HG3 0.06 0.10 -0.20 -0.04 1.67 1.59 1f53A1 ARG 31 HD2 0.06 0.05 -0.01 -0.04 3.22 3.28 1f53A1 ARG 31 HD3 0.06 -0.05 -0.01 -0.04 3.22 3.18 1f53A1 GLY 32 H 0.08 0.26 0.31 -0.55 8.43 8.53 1f53A1 GLY 32 HA2 0.05 -0.04 0.34 -0.51 4.01 3.85 1f53A1 GLY 32 HA3 0.03 0.37 0.74 -0.51 4.01 4.64 1f53A1 ARG 33 H 0.02 0.17 0.17 -0.55 8.46 8.26 1f53A1 ARG 33 HA 0.02 0.13 0.66 -0.75 4.34 4.40 1f53A1 ARG 33 HB2 0.08 0.12 0.15 -0.04 1.90 2.21 1f53A1 ARG 33 HB3 0.08 -0.06 0.11 -0.04 1.80 1.89 1f53A1 ARG 33 HG2 0.01 -0.02 0.22 -0.04 1.67 1.84 1f53A1 ARG 33 HG3 -0.00 -0.04 -0.10 -0.04 1.67 1.48 1f53A1 ARG 33 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1f53A1 ARG 33 HD3 0.04 0.00 0.04 -0.04 3.22 3.25 1f53A1 ILE 34 H -0.10 0.14 0.01 -0.55 8.25 7.75 1f53A1 ILE 34 HA -0.10 0.17 0.86 -0.75 4.18 4.36 1f53A1 ILE 34 HB -0.20 0.09 -0.25 -0.04 1.89 1.50 1f53A1 ILE 34 HG12 -0.24 0.25 -0.35 -0.04 1.49 1.11 1f53A1 ILE 34 HG13 -0.15 0.00 -0.06 -0.04 1.21 0.96 1f53A1 ILE 34 HG23 -0.55 -0.03 -0.02 -0.04 0.93 0.29 1f53A1 ILE 34 HD13 -0.42 -0.02 -0.10 -0.04 0.88 0.30 1f53A1 ASP 35 H -0.05 0.17 0.08 -0.55 8.40 8.05 1f53A1 ASP 35 HA 0.03 0.03 0.50 -0.75 4.63 4.44 1f53A1 ASP 35 HB2 -0.01 0.01 0.16 -0.04 2.71 2.83 1f53A1 ASP 35 HB3 0.01 0.04 -0.00 -0.04 2.70 2.71 1f53A1 PHE 36 H 0.22 0.27 0.08 -0.55 8.34 8.37 1f53A1 PHE 36 HA 0.01 0.22 0.70 -0.75 4.62 4.79 1f53A1 PHE 36 HB2 0.10 -0.15 -0.26 -0.04 3.15 2.80 1f53A1 PHE 36 HB3 0.21 0.03 -0.20 -0.04 3.06 3.06 1f53A1 PHE 36 HD2 0.04 -0.02 -0.12 -0.04 7.28 7.14 1f53A1 PHE 36 HE2 -0.04 -0.04 -0.06 -0.04 7.38 7.21 1f53A1 PHE 36 HZ 0.05 -0.06 -0.06 -0.04 7.32 7.20 1f53A1 GLY 37 H 0.30 0.07 0.07 -0.55 8.43 8.32 1f53A1 GLY 37 HA2 0.25 0.04 0.21 -0.51 4.01 4.00 1f53A1 GLY 37 HA3 0.56 0.24 0.67 -0.51 4.01 4.97 1f53A1 GLY 38 H 0.26 0.03 0.15 -0.55 8.43 8.33 1f53A1 GLY 38 HA2 0.11 -0.01 0.16 -0.51 4.01 3.76 1f53A1 GLY 38 HA3 0.14 0.13 0.54 -0.51 4.01 4.32 1f53A1 TRP 39 H 0.23 0.03 -0.51 -0.55 7.97 7.17 1f53A1 TRP 39 HA -0.16 -0.12 0.28 -0.75 4.62 3.86 1f53A1 TRP 39 HB2 -0.17 0.18 -0.75 -0.04 3.23 2.45 1f53A1 TRP 39 HB3 -0.46 -0.06 0.05 -0.04 3.23 2.72 1f53A1 TRP 39 HD1 -0.11 0.09 0.15 -0.04 7.22 7.31 1f53A1 TRP 39 HE1 -0.11 -0.04 0.09 -0.04 10.20 10.10 1f53A1 TRP 39 HE3 -0.55 0.02 -0.09 -0.04 7.59 6.93 1f53A1 TRP 39 HZ2 -0.13 -0.02 0.06 -0.04 7.44 7.31 1f53A1 TRP 39 HZ3 -0.54 0.14 -0.06 -0.04 7.13 6.63 1f53A1 TRP 39 HH2 -0.23 -0.03 0.00 -0.04 7.19 6.89 1f53A1 TRP 40 H -0.15 -0.06 -0.08 -0.55 7.97 7.13 1f53A1 TRP 40 HA 0.07 0.25 0.26 -0.75 4.62 4.45 1f53A1 TRP 40 HB2 -0.30 -0.14 -0.31 -0.04 3.23 2.44 1f53A1 TRP 40 HB3 -0.45 -0.02 0.08 -0.04 3.23 2.80 1f53A1 TRP 40 HD1 0.15 -0.13 -0.41 -0.04 7.22 6.78 1f53A1 TRP 40 HE1 0.10 -0.05 -0.07 -0.04 10.20 10.14 1f53A1 TRP 40 HE3 0.09 -0.22 -0.74 -0.04 7.59 6.68 1f53A1 TRP 40 HZ2 0.05 -0.09 -0.10 -0.04 7.44 7.27 1f53A1 TRP 40 HZ3 0.14 0.23 0.03 -0.04 7.13 7.49 1f53A1 TRP 40 HH2 0.07 -0.07 0.00 -0.04 7.19 7.15 1f53A1 VAL 41 H -0.04 0.46 0.20 -0.55 8.24 8.31 1f53A1 VAL 41 HA 0.05 0.40 1.08 -0.75 4.13 4.92 1f53A1 VAL 41 HB -0.24 -0.27 -0.06 -0.04 2.12 1.52 1f53A1 VAL 41 HG13 0.03 0.01 -0.16 -0.04 0.97 0.81 1f53A1 VAL 41 HG23 0.08 0.01 0.04 -0.04 0.95 1.04 1f53A1 ASP 42 H 0.25 -0.12 0.44 -0.55 8.40 8.42 1f53A1 ASP 42 HA 0.18 0.03 0.32 -0.75 4.63 4.41 1f53A1 ASP 42 HB2 0.33 0.25 -0.09 -0.04 2.71 3.16 1f53A1 ASP 42 HB3 0.37 -0.08 -0.65 -0.04 2.70 2.29 1f53A1 LYS 43 H 0.26 -0.06 0.43 -0.55 8.42 8.49 1f53A1 LYS 43 HA -0.08 0.03 0.54 -0.75 4.32 4.06 1f53A1 LYS 43 HB2 -0.30 0.25 0.50 -0.04 1.87 2.27 1f53A1 LYS 43 HB3 -0.32 -0.11 -0.29 -0.04 1.79 1.03 1f53A1 LYS 43 HG2 -0.86 -0.02 -0.22 -0.04 1.46 0.32 1f53A1 LYS 43 HG3 -0.53 0.01 0.00 -0.04 1.46 0.91 1f53A1 LYS 43 HD2 -3.76 -0.05 -0.17 -0.04 1.69 -2.32 1f53A1 LYS 43 HD3 -1.16 0.02 -0.10 -0.04 1.68 0.39 1f53A1 LYS 43 HE2 -0.49 0.04 0.02 -0.04 2.99 2.52 1f53A1 LYS 43 HE3 -0.86 -0.01 -0.07 -0.04 2.99 2.01 1f53A1 ILE 44 H -0.14 0.41 0.33 -0.55 8.25 8.30 1f53A1 ILE 44 HA 0.43 -0.01 1.05 -0.75 4.18 4.89 1f53A1 ILE 44 HB -0.03 0.03 0.21 -0.04 1.89 2.06 1f53A1 ILE 44 HG12 -0.49 -0.01 -0.02 -0.04 1.49 0.93 1f53A1 ILE 44 HG13 0.13 0.19 0.08 -0.04 1.21 1.57 1f53A1 ILE 44 HG23 -0.11 0.01 0.00 -0.04 0.93 0.79 1f53A1 ILE 44 HD13 0.17 -0.01 -0.21 -0.04 0.88 0.79 1f53A1 SER 45 H 0.45 1.25 0.47 -0.55 8.46 10.08 1f53A1 SER 45 HA 0.03 0.20 0.97 -0.75 4.49 4.93 1f53A1 SER 45 HB2 0.19 0.00 -0.04 -0.04 3.95 4.05 1f53A1 SER 45 HB3 0.55 0.02 0.27 -0.04 3.93 4.72 1f53A1 THR 46 H 0.06 0.54 0.04 -0.55 8.28 8.37 1f53A1 THR 46 HA -0.05 0.08 0.63 -0.75 4.39 4.30 1f53A1 THR 46 HB 0.10 0.10 0.31 -0.04 4.32 4.78 1f53A1 THR 46 HG23 0.12 -0.01 0.02 -0.04 1.22 1.31 1f53A1 GLY 47 H -0.19 0.66 -0.19 -0.55 8.43 8.17 1f53A1 GLY 47 HA2 -0.58 -0.01 0.80 -0.51 4.01 3.71 1f53A1 GLY 47 HA3 -0.54 0.13 0.34 -0.51 4.01 3.44 1f53A1 ASN 48 H -0.48 -0.02 -0.23 -0.55 8.53 7.26 1f53A1 ASN 48 HA -1.97 0.09 0.30 -0.75 4.76 2.42 1f53A1 ASN 48 HB2 -0.69 0.23 0.39 -0.04 2.88 2.77 1f53A1 ASN 48 HB3 -0.41 0.09 -0.65 -0.04 2.79 1.79 1f53A1 ASN 48 HD21 0.01 -0.02 0.09 -0.04 7.03 7.06 1f53A1 ASN 48 HD22 0.02 0.04 0.19 -0.04 7.74 7.95 1f53A1 ASN 49 H -0.08 -0.09 0.12 -0.55 8.53 7.94 1f53A1 ASN 49 HA 0.13 0.15 0.54 -0.75 4.76 4.83 1f53A1 ASN 49 HB2 -0.00 -0.08 -0.34 -0.04 2.88 2.41 1f53A1 ASN 49 HB3 0.10 -0.03 -0.24 -0.04 2.79 2.57 1f53A1 ASN 49 HD21 -0.02 -0.16 -0.49 -0.04 7.03 6.32 1f53A1 ASN 49 HD22 0.06 -0.11 -0.08 -0.04 7.74 7.56 1f53A1 ASP 50 H 0.13 0.16 0.08 -0.55 8.40 8.23 1f53A1 ASP 50 HA 0.16 0.07 0.96 -0.75 4.63 5.06 1f53A1 ASP 50 HB2 0.10 -0.23 0.28 -0.04 2.71 2.83 1f53A1 ASP 50 HB3 0.09 0.14 0.13 -0.04 2.70 3.02 1f53A1 LEU 51 H 0.18 0.25 0.34 -0.55 8.37 8.59 1f53A1 LEU 51 HA 0.19 -0.05 0.52 -0.75 4.35 4.26 1f53A1 LEU 51 HB2 0.22 -0.00 0.01 -0.04 1.64 1.82 1f53A1 LEU 51 HB3 0.23 0.01 0.20 -0.04 1.64 2.04 1f53A1 LEU 51 HG 0.73 0.06 -0.57 -0.04 1.64 1.82 1f53A1 LEU 51 HD13 0.32 -0.02 -0.23 -0.04 0.93 0.96 1f53A1 LEU 51 HD23 -0.07 -0.00 -0.09 -0.04 0.89 0.68 1f53A1 ILE 52 H 0.18 0.05 -0.37 -0.55 8.25 7.56 1f53A1 ILE 52 HA -0.08 0.51 0.45 -0.75 4.18 4.31 1f53A1 ILE 52 HB -0.01 0.06 0.07 -0.04 1.89 1.98 1f53A1 ILE 52 HG12 -0.01 -0.09 -0.35 -0.04 1.49 1.00 1f53A1 ILE 52 HG13 0.05 0.21 -0.09 -0.04 1.21 1.33 1f53A1 ILE 52 HG23 -0.36 -0.00 -0.53 -0.04 0.93 -0.01 1f53A1 ILE 52 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.72 1f53A1 TYR 53 H -0.60 0.53 0.07 -0.55 8.29 7.74 1f53A1 TYR 53 HA 0.12 0.35 1.16 -0.75 4.56 5.44 1f53A1 TYR 53 HB2 0.18 -0.06 -0.07 -0.04 3.06 3.07 1f53A1 TYR 53 HB3 0.27 -0.01 -0.06 -0.04 2.98 3.14 1f53A1 TYR 53 HD2 0.20 -0.16 -0.25 -0.04 7.15 6.90 1f53A1 TYR 53 HE2 0.27 -0.00 -0.02 -0.04 6.85 7.06 1f53A1 TYR 54 H 0.35 0.39 -0.01 -0.55 8.29 8.47 1f53A1 TYR 54 HA -0.03 0.02 -0.42 -0.75 4.56 3.38 1f53A1 TYR 54 HB2 0.05 -0.11 0.13 -0.04 3.06 3.10 1f53A1 TYR 54 HB3 0.01 0.03 -0.02 -0.04 2.98 2.95 1f53A1 TYR 54 HD2 0.03 0.15 -0.14 -0.04 7.15 7.14 1f53A1 TYR 54 HE2 0.02 0.06 -0.11 -0.04 6.85 6.78 1f53A1 ASP 55 H -0.09 0.44 0.22 -0.55 8.40 8.42 1f53A1 ASP 55 HA -0.20 -0.04 0.24 -0.75 4.63 3.88 1f53A1 ASP 55 HB2 -0.24 0.18 0.23 -0.04 2.71 2.85 1f53A1 ASP 55 HB3 -0.20 -0.12 0.07 -0.04 2.70 2.41 1f53A1 ALA 56 H -0.29 0.09 -0.16 -0.55 8.40 7.50 1f53A1 ALA 56 HA -0.12 0.24 0.31 -0.75 4.34 4.02 1f53A1 ALA 56 HB3 -0.18 0.03 -0.25 -0.04 1.41 0.96 1f53A1 ASN 57 H -0.09 -0.06 -0.86 -0.55 8.53 6.98 1f53A1 ASN 57 HA -0.02 0.17 0.53 -0.75 4.76 4.69 1f53A1 ASN 57 HB2 -0.04 -0.10 -0.00 -0.04 2.88 2.70 1f53A1 ASN 57 HB3 -0.01 0.04 0.10 -0.04 2.79 2.88 1f53A1 ASN 57 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.98 1f53A1 ASN 57 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 1f53A1 GLY 58 H 0.01 0.75 -0.52 -0.55 8.43 8.13 1f53A1 GLY 58 HA2 0.18 -0.05 0.17 -0.51 4.01 3.81 1f53A1 GLY 58 HA3 0.10 0.05 0.29 -0.51 4.01 3.94 1f53A1 ASP 59 H 0.00 0.06 -0.76 -0.55 8.40 7.16 1f53A1 ASP 59 HA -0.02 0.19 0.38 -0.75 4.63 4.42 1f53A1 ASP 59 HB2 -0.05 -0.12 -0.01 -0.04 2.71 2.49 1f53A1 ASP 59 HB3 -0.08 -0.05 0.19 -0.04 2.70 2.72 1f53A1 SER 60 H -0.11 0.46 0.10 -0.55 8.46 8.37 1f53A1 SER 60 HA -1.00 -0.07 -0.13 -0.75 4.49 2.54 1f53A1 SER 60 HB2 -1.00 0.03 -0.01 -0.04 3.95 2.93 1f53A1 SER 60 HB3 -0.21 0.05 0.14 -0.04 3.93 3.87 1f53A1 VAL 61 H -0.44 0.47 0.21 -0.55 8.24 7.93 1f53A1 VAL 61 HA -0.29 0.06 0.46 -0.75 4.13 3.61 1f53A1 VAL 61 HB -1.43 -0.03 0.38 -0.04 2.12 1.00 1f53A1 VAL 61 HG13 -0.52 -0.01 -0.03 -0.04 0.97 0.37 1f53A1 VAL 61 HG23 -0.09 0.00 0.11 -0.04 0.95 0.92 1f53A1 ARG 62 H -0.18 0.35 0.22 -0.55 8.46 8.29 1f53A1 ARG 62 HA -0.03 0.21 0.50 -0.75 4.34 4.26 1f53A1 ARG 62 HB2 -0.08 -0.01 -0.05 -0.04 1.90 1.72 1f53A1 ARG 62 HB3 -0.06 -0.02 0.17 -0.04 1.80 1.85 1f53A1 ARG 62 HG2 0.04 0.10 -0.40 -0.04 1.67 1.36 1f53A1 ARG 62 HG3 0.01 -0.02 -0.11 -0.04 1.67 1.51 1f53A1 ARG 62 HD2 -0.01 -0.02 0.05 -0.04 3.22 3.19 1f53A1 ARG 62 HD3 0.04 -0.04 -0.33 -0.04 3.22 2.85 1f53A1 VAL 63 H 0.18 0.98 0.41 -0.55 8.24 9.26 1f53A1 VAL 63 HA 0.00 0.08 0.54 -0.75 4.13 3.99 1f53A1 VAL 63 HB 0.30 -0.04 0.23 -0.04 2.12 2.56 1f53A1 VAL 63 HG13 0.18 -0.01 -0.12 -0.04 0.97 0.98 1f53A1 VAL 63 HG23 0.21 0.00 -0.06 -0.04 0.95 1.06 1f53A1 ASP 64 H 0.12 0.19 0.08 -0.55 8.40 8.25 1f53A1 ASP 64 HA 0.16 0.02 0.84 -0.75 4.63 4.89 1f53A1 ASP 64 HB2 0.16 -0.01 0.12 -0.04 2.71 2.95 1f53A1 ASP 64 HB3 0.11 0.03 0.03 -0.04 2.70 2.83 1f53A1 ARG 65 H 0.20 0.24 -0.22 -0.55 8.46 8.12 1f53A1 ARG 65 HA 0.11 0.01 0.49 -0.75 4.34 4.19 1f53A1 ARG 65 HB2 0.67 -0.09 -0.01 -0.04 1.90 2.42 1f53A1 ARG 65 HB3 0.29 -0.19 -0.33 -0.04 1.80 1.52 1f53A1 ARG 65 HG2 0.43 -0.02 -0.33 -0.04 1.67 1.72 1f53A1 ARG 65 HG3 0.30 -0.24 -1.36 -0.04 1.67 0.34 1f53A1 ARG 65 HD2 0.60 0.10 -0.59 -0.04 3.22 3.29 1f53A1 ARG 65 HD3 0.45 -0.09 -0.19 -0.04 3.22 3.34 1f53A1 TRP 66 H -0.28 -0.33 0.40 -0.55 7.97 7.22 1f53A1 TRP 66 HA -0.03 -0.09 0.33 -0.75 4.62 4.08 1f53A1 TRP 66 HB2 -0.07 0.12 -0.25 -0.04 3.23 2.99 1f53A1 TRP 66 HB3 -0.13 0.00 0.17 -0.04 3.23 3.24 1f53A1 TRP 66 HD1 -0.05 0.00 0.01 -0.04 7.22 7.15 1f53A1 TRP 66 HE1 -0.03 0.03 -0.00 -0.04 10.20 10.15 1f53A1 TRP 66 HE3 0.01 -0.04 -0.17 -0.04 7.59 7.35 1f53A1 TRP 66 HZ2 -0.03 0.02 0.01 -0.04 7.44 7.40 1f53A1 TRP 66 HZ3 0.01 0.01 -0.19 -0.04 7.13 6.92 1f53A1 TRP 66 HH2 -0.02 0.02 0.01 -0.04 7.19 7.16 1f53A1 HIS 67 H 0.08 0.08 -0.59 -0.55 8.41 7.44 1f53A1 HIS 67 HA 0.07 0.10 0.62 -0.75 4.63 4.66 1f53A1 HIS 67 HB2 0.11 0.15 -0.40 -0.04 3.26 3.09 1f53A1 HIS 67 HB3 0.08 -0.12 -0.14 -0.04 3.20 2.97 1f53A1 HIS 67 HD2 0.04 -0.08 0.08 -0.04 6.97 6.96 1f53A1 HIS 67 HE1 0.06 -0.04 0.04 -0.04 7.75 7.77 1f53A1 ASP 68 H 0.12 0.21 0.08 -0.55 8.40 8.26 1f53A1 ASP 68 HA -0.02 0.47 1.18 -0.75 4.63 5.51 1f53A1 ASP 68 HB2 -0.16 0.01 0.08 -0.04 2.71 2.61 1f53A1 ASP 68 HB3 -0.06 -0.04 0.01 -0.04 2.70 2.57 1f53A1 ILE 69 H -0.01 0.30 0.29 -0.55 8.25 8.28 1f53A1 ILE 69 HA -0.09 0.20 0.95 -0.75 4.18 4.49 1f53A1 ILE 69 HB 0.06 -0.03 -0.06 -0.04 1.89 1.82 1f53A1 ILE 69 HG12 -0.06 0.04 -0.02 -0.04 1.49 1.41 1f53A1 ILE 69 HG13 -0.06 0.01 -0.00 -0.04 1.21 1.11 1f53A1 ILE 69 HG23 0.01 0.02 -0.16 -0.04 0.93 0.76 1f53A1 ILE 69 HD13 -0.20 0.06 0.17 -0.04 0.88 0.87 1f53A1 THR 70 H -0.25 0.21 0.18 -0.55 8.28 7.87 1f53A1 THR 70 HA -0.16 0.05 0.76 -0.75 4.39 4.29 1f53A1 THR 70 HB -0.13 0.04 -0.00 -0.04 4.32 4.19 1f53A1 THR 70 HG23 -0.04 0.02 -0.28 -0.04 1.22 0.88 1f53A1 TYR 71 H 0.03 0.16 -0.10 -0.55 8.29 7.84 1f53A1 TYR 71 HA -0.00 0.11 0.66 -0.75 4.56 4.57 1f53A1 TYR 71 HB2 -0.02 -0.07 -0.10 -0.04 3.06 2.83 1f53A1 TYR 71 HB3 -0.06 0.09 -0.07 -0.04 2.98 2.90 1f53A1 TYR 71 HD2 0.02 -0.10 -0.12 -0.04 7.15 6.92 1f53A1 TYR 71 HE2 0.23 -0.00 -0.04 -0.04 6.85 7.00 1f53A1 PRO 72 HA 0.06 0.15 0.42 -0.51 4.44 4.56 1f53A1 PRO 72 HB2 0.01 0.07 0.07 -0.04 2.28 2.39 1f53A1 PRO 72 HB3 0.02 0.05 0.10 -0.04 2.02 2.14 1f53A1 PRO 72 HG2 -0.02 0.06 -0.06 -0.04 2.03 1.98 1f53A1 PRO 72 HG3 -0.03 0.06 0.01 -0.04 2.03 2.03 1f53A1 PRO 72 HD2 -0.06 0.14 -0.17 -0.04 3.68 3.55 1f53A1 PRO 72 HD3 -0.04 -0.08 0.01 -0.04 3.65 3.50 1f53A1 ASN 73 H 0.06 -0.18 -0.70 -0.55 8.53 7.16 1f53A1 ASN 73 HA 0.03 0.19 0.75 -0.75 4.76 4.97 1f53A1 ASN 73 HB2 0.01 -0.10 -0.22 -0.04 2.88 2.53 1f53A1 ASN 73 HB3 0.02 -0.01 -0.05 -0.04 2.79 2.70 1f53A1 ASN 73 HD21 0.00 -0.05 -0.06 -0.04 7.03 6.89 1f53A1 ASN 73 HD22 0.01 0.00 -0.02 -0.04 7.74 7.69 1f53A1 ARG 74 H 0.07 -0.10 0.01 -0.55 8.46 7.89 1f53A1 ARG 74 HA 0.04 0.06 0.31 -0.75 4.34 4.00 1f53A1 ARG 74 HB2 0.20 -0.10 0.13 -0.04 1.90 2.08 1f53A1 ARG 74 HB3 0.27 0.06 0.02 -0.04 1.80 2.11 1f53A1 ARG 74 HG2 0.07 0.03 0.10 -0.04 1.67 1.83 1f53A1 ARG 74 HG3 0.05 -0.02 0.06 -0.04 1.67 1.72 1f53A1 ARG 74 HD2 0.08 0.01 0.07 -0.04 3.22 3.34 1f53A1 ARG 74 HD3 0.13 -0.00 0.04 -0.04 3.22 3.35 1f53A1 PRO 75 HA -0.08 0.23 0.43 -0.51 4.44 4.51 1f53A1 PRO 75 HB2 -0.13 -0.17 -0.00 -0.04 2.28 1.94 1f53A1 PRO 75 HB3 -0.06 0.12 0.05 -0.04 2.02 2.09 1f53A1 PRO 75 HG2 -0.09 -0.13 0.13 -0.04 2.03 1.90 1f53A1 PRO 75 HG3 -0.04 0.09 0.06 -0.04 2.03 2.11 1f53A1 PRO 75 HD2 0.06 0.05 0.19 -0.04 3.68 3.94 1f53A1 PRO 75 HD3 0.01 0.18 0.17 -0.04 3.65 3.96 1f53A1 PRO 76 HA -0.40 -0.04 0.55 -0.51 4.44 4.03 1f53A1 PRO 76 HB2 -0.66 -0.00 0.12 -0.04 2.28 1.69 1f53A1 PRO 76 HB3 -0.17 0.17 0.07 -0.04 2.02 2.05 1f53A1 PRO 76 HG2 -0.23 -0.01 0.17 -0.04 2.03 1.92 1f53A1 PRO 76 HG3 -0.08 0.14 0.08 -0.04 2.03 2.13 1f53A1 PRO 76 HD2 -0.16 0.03 0.19 -0.04 3.68 3.69 1f53A1 PRO 76 HD3 -0.08 0.56 0.40 -0.04 3.65 4.49 1f53A1 LYS 77 H -0.52 0.07 0.09 -0.55 8.42 7.50 1f53A1 LYS 77 HA -0.96 0.03 0.28 -0.75 4.32 2.92 1f53A1 LYS 77 HB2 -0.66 0.34 -0.30 -0.04 1.87 1.22 1f53A1 LYS 77 HB3 -0.30 -0.19 0.02 -0.04 1.79 1.28 1f53A1 LYS 77 HG2 -0.12 -0.08 -0.02 -0.04 1.46 1.20 1f53A1 LYS 77 HG3 -0.69 0.07 0.22 -0.04 1.46 1.02 1f53A1 LYS 77 HD2 0.25 0.00 0.11 -0.04 1.69 2.02 1f53A1 LYS 77 HD3 -0.05 -0.10 0.04 -0.04 1.68 1.54 1f53A1 LYS 77 HE2 0.11 0.01 0.12 -0.04 2.99 3.19 1f53A1 LYS 77 HE3 0.32 -0.01 0.09 -0.04 2.99 3.35 1f53A1 VAL 78 H -0.33 0.04 -0.00 -0.55 8.24 7.39 1f53A1 VAL 78 HA -0.04 0.23 0.32 -0.75 4.13 3.88 1f53A1 VAL 78 HB -0.22 -0.02 -0.03 -0.04 2.12 1.81 1f53A1 VAL 78 HG13 0.41 -0.02 -0.29 -0.04 0.97 1.02 1f53A1 VAL 78 HG23 -0.17 -0.01 -0.06 -0.04 0.95 0.67 1f53A1 ASN 79 H 0.12 0.99 0.35 -0.55 8.53 9.44 1f53A1 ASN 79 HA 0.13 -0.04 0.64 -0.75 4.76 4.73 1f53A1 ASN 79 HB2 0.09 -0.00 0.11 -0.04 2.88 3.04 1f53A1 ASN 79 HB3 0.05 -0.02 0.12 -0.04 2.79 2.90 1f53A1 ASN 79 HD21 0.01 0.10 -0.02 -0.04 7.03 7.08 1f53A1 ASN 79 HD22 0.02 -0.06 0.00 -0.04 7.74 7.66 1f53A1 SER 80 H 0.31 0.21 -0.08 -0.55 8.46 8.35 1f53A1 SER 80 HA 0.21 0.00 0.40 -0.75 4.49 4.35 1f53A1 SER 80 HB2 0.08 0.09 -0.12 -0.04 3.95 3.96 1f53A1 SER 80 HB3 0.08 0.15 0.26 -0.04 3.93 4.38 1f53A1 ILE 81 H -0.04 0.46 0.10 -0.55 8.25 8.21 1f53A1 ILE 81 HA 0.24 0.19 0.94 -0.75 4.18 4.79 1f53A1 ILE 81 HB -0.41 0.14 0.13 -0.04 1.89 1.70 1f53A1 ILE 81 HG12 0.14 -0.04 -0.09 -0.04 1.49 1.45 1f53A1 ILE 81 HG13 0.12 -0.04 -0.26 -0.04 1.21 0.99 1f53A1 ILE 81 HG23 -0.16 -0.01 -0.03 -0.04 0.93 0.68 1f53A1 ILE 81 HD13 -0.75 0.02 -0.09 -0.04 0.88 0.02 1f53A1 GLU 82 H 0.14 -0.02 0.11 -0.55 8.60 8.29 1f53A1 GLU 82 HA 0.07 0.22 0.21 -0.75 4.29 4.04 1f53A1 GLU 82 HB2 0.27 0.14 -0.39 -0.04 2.09 2.06 1f53A1 GLU 82 HB3 0.11 -0.06 0.04 -0.04 1.99 2.04 1f53A1 GLU 82 HG2 0.11 -0.01 -0.09 -0.04 2.34 2.30 1f53A1 GLU 82 HG3 0.10 -0.02 -0.15 -0.04 2.34 2.23 1f53A1 ILE 83 H 0.10 0.52 0.29 -0.55 8.25 8.61 1f53A1 ILE 83 HA 0.14 0.25 0.76 -0.75 4.18 4.57 1f53A1 ILE 83 HB 0.17 0.11 0.23 -0.04 1.89 2.36 1f53A1 ILE 83 HG12 0.18 -0.03 -0.35 -0.04 1.49 1.25 1f53A1 ILE 83 HG13 0.26 -0.13 0.01 -0.04 1.21 1.31 1f53A1 ILE 83 HG23 0.12 0.02 -0.31 -0.04 0.93 0.72 1f53A1 ILE 83 HD13 0.26 0.03 -0.12 -0.04 0.88 1.00 1f53A1 LEU 84 H 0.10 0.62 0.24 -0.55 8.37 8.79 1f53A1 LEU 84 HA 0.07 0.20 0.66 -0.75 4.35 4.52 1f53A1 LEU 84 HB2 0.06 -0.02 0.05 -0.04 1.64 1.69 1f53A1 LEU 84 HB3 0.06 0.06 -0.13 -0.04 1.64 1.60 1f53A1 LEU 84 HG 0.05 -0.02 -0.04 -0.04 1.64 1.58 1f53A1 LEU 84 HD13 0.07 -0.01 -0.20 -0.04 0.93 0.75 1f53A1 LEU 84 HD23 0.07 -0.02 0.14 -0.04 0.89 1.04