============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 2 1.000 10.672 24.437 -7.049 -99.200 -91.000 TYR 6 0.840 8.269 18.806 4.362 -99.200 -91.000 TYR 8 0.840 17.546 14.422 0.980 -99.200 -91.000 PHE 18 1.000 16.812 19.468 0.826 -99.200 -91.000 TRP 34 1.040 14.435 10.340 -4.724 -99.200 -91.000 TRP6 34 1.020 15.481 11.534 -3.024 -99.200 -91.000 TRP 35 1.040 11.523 16.587 -8.828 -99.200 -91.000 TRP6 35 1.020 10.179 18.090 -7.668 -99.200 -91.000 HIS 38 0.900 23.914 25.411 -9.124 -99.200 -91.000 TYR 47 0.840 21.412 12.136 -7.953 -99.200 -91.000 TYR 52 0.840 11.931 14.793 2.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prlC16 THR 9 H 0.08 0.15 0.18 -0.55 8.28 8.13 1prlC16 THR 9 HA 0.14 -0.10 0.25 -0.75 4.39 3.93 1prlC16 THR 9 HB 0.08 0.08 -0.09 -0.04 4.32 4.35 1prlC16 THR 9 HG23 0.07 -0.01 -0.04 -0.04 1.22 1.20 1prlC16 PHE 10 H 0.25 0.27 0.24 -0.55 8.34 8.55 1prlC16 PHE 10 HA 0.01 0.08 0.95 -0.75 4.62 4.91 1prlC16 PHE 10 HB2 -0.00 0.05 0.08 -0.04 3.15 3.24 1prlC16 PHE 10 HB3 0.02 -0.01 -0.08 -0.04 3.06 2.96 1prlC16 PHE 10 HD2 0.06 -0.08 -0.46 -0.04 7.28 6.76 1prlC16 PHE 10 HE2 0.00 0.04 -0.04 -0.04 7.38 7.35 1prlC16 PHE 10 HZ -0.11 0.01 0.01 -0.04 7.32 7.19 1prlC16 VAL 11 H 0.02 0.52 0.27 -0.55 8.24 8.51 1prlC16 VAL 11 HA 0.05 0.10 0.95 -0.75 4.13 4.47 1prlC16 VAL 11 HB 0.01 -0.01 -0.02 -0.04 2.12 2.06 1prlC16 VAL 11 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.81 1prlC16 VAL 11 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.67 1prlC16 ALA 12 H 0.04 0.51 0.16 -0.55 8.40 8.56 1prlC16 ALA 12 HA 0.09 0.06 0.61 -0.75 4.34 4.35 1prlC16 ALA 12 HB3 0.26 -0.00 0.08 -0.04 1.41 1.70 1prlC16 LEU 13 H 0.31 0.44 0.32 -0.55 8.37 8.89 1prlC16 LEU 13 HA 0.03 0.12 0.74 -0.75 4.35 4.49 1prlC16 LEU 13 HB2 0.49 -0.01 -0.21 -0.04 1.64 1.87 1prlC16 LEU 13 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.59 1prlC16 LEU 13 HG 0.09 0.07 -0.34 -0.04 1.64 1.42 1prlC16 LEU 13 HD13 0.11 -0.03 -0.22 -0.04 0.93 0.75 1prlC16 LEU 13 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.79 1prlC16 TYR 14 H 0.53 0.37 0.08 -0.55 8.29 8.72 1prlC16 TYR 14 HA 0.07 0.15 0.88 -0.75 4.56 4.91 1prlC16 TYR 14 HB2 0.04 -0.05 0.13 -0.04 3.06 3.14 1prlC16 TYR 14 HB3 -0.10 0.01 -0.03 -0.04 2.98 2.82 1prlC16 TYR 14 HD2 -0.11 -0.11 -0.25 -0.04 7.15 6.64 1prlC16 TYR 14 HE2 -0.09 -0.03 -0.12 -0.04 6.85 6.57 1prlC16 ASP 15 H 0.14 0.15 0.06 -0.55 8.40 8.21 1prlC16 ASP 15 HA 0.10 0.03 0.44 -0.75 4.63 4.45 1prlC16 ASP 15 HB2 0.07 0.00 0.19 -0.04 2.71 2.93 1prlC16 ASP 15 HB3 0.06 0.01 0.18 -0.04 2.70 2.91 1prlC16 TYR 16 H -0.28 0.58 0.48 -0.55 8.29 8.52 1prlC16 TYR 16 HA -0.31 0.03 0.53 -0.75 4.56 4.06 1prlC16 TYR 16 HB2 -0.67 0.05 0.14 -0.04 3.06 2.54 1prlC16 TYR 16 HB3 -2.48 0.00 0.36 -0.04 2.98 0.82 1prlC16 TYR 16 HD2 -0.35 0.06 -0.04 -0.04 7.15 6.78 1prlC16 TYR 16 HE2 0.17 0.05 -0.11 -0.04 6.85 6.91 1prlC16 GLU 17 H -0.16 0.29 0.11 -0.55 8.60 8.29 1prlC16 GLU 17 HA -0.32 0.09 0.64 -0.75 4.29 3.95 1prlC16 GLU 17 HB2 -0.09 0.03 0.12 -0.04 2.09 2.11 1prlC16 GLU 17 HB3 -0.13 0.03 0.19 -0.04 1.99 2.04 1prlC16 GLU 17 HG2 -0.09 0.02 -0.00 -0.04 2.34 2.23 1prlC16 GLU 17 HG3 -0.12 -0.00 -0.09 -0.04 2.34 2.09 1prlC16 SER 18 H -1.03 0.26 -0.17 -0.55 8.46 6.98 1prlC16 SER 18 HA -0.50 -0.03 0.28 -0.75 4.49 3.49 1prlC16 SER 18 HB2 -0.18 0.02 0.02 -0.04 3.95 3.76 1prlC16 SER 18 HB3 -0.31 0.02 0.02 -0.04 3.93 3.62 1prlC16 ARG 19 H -0.11 0.00 0.22 -0.55 8.46 8.02 1prlC16 ARG 19 HA -0.09 0.27 0.89 -0.75 4.34 4.66 1prlC16 ARG 19 HB2 -0.05 -0.07 0.06 -0.04 1.90 1.80 1prlC16 ARG 19 HB3 -0.05 0.00 0.14 -0.04 1.80 1.85 1prlC16 ARG 19 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.58 1prlC16 ARG 19 HG3 -0.08 0.25 -0.16 -0.04 1.67 1.63 1prlC16 ARG 19 HD2 -0.07 0.02 -0.05 -0.04 3.22 3.09 1prlC16 ARG 19 HD3 -0.02 -0.07 0.05 -0.04 3.22 3.13 1prlC16 THR 20 H -0.10 -0.07 0.12 -0.55 8.28 7.68 1prlC16 THR 20 HA -0.07 0.28 0.89 -0.75 4.39 4.73 1prlC16 THR 20 HB -0.09 0.00 0.13 -0.04 4.32 4.32 1prlC16 THR 20 HG23 -0.08 0.04 -0.09 -0.04 1.22 1.04 1prlC16 GLU 21 H -0.07 0.19 0.13 -0.55 8.60 8.30 1prlC16 GLU 21 HA -0.06 0.23 0.63 -0.75 4.29 4.33 1prlC16 GLU 21 HB2 -0.05 -0.03 0.13 -0.04 2.09 2.10 1prlC16 GLU 21 HB3 -0.05 0.03 0.19 -0.04 1.99 2.12 1prlC16 GLU 21 HG2 -0.05 0.07 -0.03 -0.04 2.34 2.29 1prlC16 GLU 21 HG3 -0.04 0.01 -0.00 -0.04 2.34 2.26 1prlC16 THR 22 H -0.12 -0.04 -0.60 -0.55 8.28 6.97 1prlC16 THR 22 HA -0.18 0.26 0.83 -0.75 4.39 4.54 1prlC16 THR 22 HB -0.27 -0.04 -0.01 -0.04 4.32 3.96 1prlC16 THR 22 HG23 -0.69 -0.00 0.05 -0.04 1.22 0.53 1prlC16 ASP 23 H -0.09 0.15 -0.10 -0.55 8.40 7.81 1prlC16 ASP 23 HA 0.05 -0.15 0.98 -0.75 4.63 4.76 1prlC16 ASP 23 HB2 0.12 -0.05 -0.03 -0.04 2.71 2.70 1prlC16 ASP 23 HB3 0.41 0.45 0.04 -0.04 2.70 3.55 1prlC16 LEU 24 H 0.23 0.01 -0.04 -0.55 8.37 8.02 1prlC16 LEU 24 HA 0.07 0.15 0.64 -0.75 4.35 4.45 1prlC16 LEU 24 HB2 0.20 -0.06 0.02 -0.04 1.64 1.76 1prlC16 LEU 24 HB3 0.15 0.05 -0.04 -0.04 1.64 1.75 1prlC16 LEU 24 HG 0.06 0.09 -0.10 -0.04 1.64 1.64 1prlC16 LEU 24 HD13 0.06 -0.06 -0.50 -0.04 0.93 0.39 1prlC16 LEU 24 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 1prlC16 SER 25 H -0.02 0.27 0.05 -0.55 8.46 8.21 1prlC16 SER 25 HA -0.32 -0.00 0.41 -0.75 4.49 3.82 1prlC16 SER 25 HB2 -0.10 -0.03 -0.02 -0.04 3.95 3.76 1prlC16 SER 25 HB3 -0.29 -0.04 0.21 -0.04 3.93 3.77 1prlC16 PHE 26 H -0.52 0.32 0.33 -0.55 8.34 7.92 1prlC16 PHE 26 HA 0.07 0.08 0.86 -0.75 4.62 4.88 1prlC16 PHE 26 HB2 0.12 0.03 0.02 -0.04 3.15 3.28 1prlC16 PHE 26 HB3 0.13 0.08 -0.11 -0.04 3.06 3.12 1prlC16 PHE 26 HD2 0.24 0.20 -0.13 -0.04 7.28 7.55 1prlC16 PHE 26 HE2 0.22 0.04 0.08 -0.04 7.38 7.68 1prlC16 PHE 26 HZ 0.08 -0.06 -0.02 -0.04 7.32 7.28 1prlC16 LYS 27 H 0.17 0.11 0.07 -0.55 8.42 8.22 1prlC16 LYS 27 HA 0.08 0.04 0.60 -0.75 4.32 4.28 1prlC16 LYS 27 HB2 0.08 0.04 -0.00 -0.04 1.87 1.95 1prlC16 LYS 27 HB3 0.06 -0.04 0.12 -0.04 1.79 1.89 1prlC16 LYS 27 HG2 0.02 0.03 -0.04 -0.04 1.46 1.43 1prlC16 LYS 27 HG3 0.02 -0.02 -0.22 -0.04 1.46 1.20 1prlC16 LYS 27 HD2 0.03 0.04 -0.08 -0.04 1.69 1.64 1prlC16 LYS 27 HD3 0.07 -0.02 0.01 -0.04 1.68 1.70 1prlC16 LYS 27 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 1prlC16 LYS 27 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 1prlC16 LYS 28 H 0.09 0.07 0.05 -0.55 8.42 8.08 1prlC16 LYS 28 HA 0.17 0.22 0.32 -0.75 4.32 4.27 1prlC16 LYS 28 HB2 0.04 -0.03 -0.20 -0.04 1.87 1.64 1prlC16 LYS 28 HB3 0.03 -0.06 0.07 -0.04 1.79 1.79 1prlC16 LYS 28 HG2 0.02 -0.03 -0.32 -0.04 1.46 1.08 1prlC16 LYS 28 HG3 0.03 0.18 0.02 -0.04 1.46 1.64 1prlC16 LYS 28 HD2 -0.10 0.15 0.01 -0.04 1.69 1.71 1prlC16 LYS 28 HD3 -0.05 -0.07 -0.02 -0.04 1.68 1.49 1prlC16 LYS 28 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1prlC16 LYS 28 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.90 1prlC16 GLY 29 H 0.09 0.47 0.15 -0.55 8.43 8.59 1prlC16 GLY 29 HA2 0.04 0.01 0.32 -0.51 4.01 3.87 1prlC16 GLY 29 HA3 0.05 0.17 0.80 -0.51 4.01 4.52 1prlC16 GLU 30 H 0.12 0.25 -0.40 -0.55 8.60 8.02 1prlC16 GLU 30 HA 0.06 0.07 0.63 -0.75 4.29 4.29 1prlC16 GLU 30 HB2 0.11 -0.04 0.00 -0.04 2.09 2.12 1prlC16 GLU 30 HB3 0.16 0.03 0.06 -0.04 1.99 2.20 1prlC16 GLU 30 HG2 0.06 0.08 0.06 -0.04 2.34 2.50 1prlC16 GLU 30 HG3 0.07 -0.04 0.03 -0.04 2.34 2.36 1prlC16 ARG 31 H 0.04 0.11 0.22 -0.55 8.46 8.29 1prlC16 ARG 31 HA 0.03 0.06 0.87 -0.75 4.34 4.55 1prlC16 ARG 31 HB2 0.04 -0.08 0.10 -0.04 1.90 1.91 1prlC16 ARG 31 HB3 0.05 0.16 0.11 -0.04 1.80 2.08 1prlC16 ARG 31 HG2 0.03 0.05 -0.03 -0.04 1.67 1.68 1prlC16 ARG 31 HG3 0.04 -0.04 -0.12 -0.04 1.67 1.50 1prlC16 ARG 31 HD2 0.03 0.23 0.11 -0.04 3.22 3.56 1prlC16 ARG 31 HD3 0.03 -0.08 0.12 -0.04 3.22 3.25 1prlC16 LEU 32 H 0.04 0.49 0.20 -0.55 8.37 8.55 1prlC16 LEU 32 HA 0.02 0.10 0.70 -0.75 4.35 4.42 1prlC16 LEU 32 HB2 -0.07 -0.00 -0.17 -0.04 1.64 1.36 1prlC16 LEU 32 HB3 -0.00 -0.06 -0.09 -0.04 1.64 1.44 1prlC16 LEU 32 HG 0.00 0.28 -0.73 -0.04 1.64 1.15 1prlC16 LEU 32 HD13 -0.24 0.07 -0.24 -0.04 0.93 0.48 1prlC16 LEU 32 HD23 -0.04 -0.01 -0.17 -0.04 0.89 0.63 1prlC16 GLN 33 H 0.06 0.40 0.16 -0.55 8.47 8.56 1prlC16 GLN 33 HA 0.02 0.02 0.69 -0.75 4.36 4.35 1prlC16 GLN 33 HB2 0.15 0.04 0.12 -0.04 2.15 2.42 1prlC16 GLN 33 HB3 0.19 -0.04 0.23 -0.04 2.02 2.36 1prlC16 GLN 33 HG2 -0.02 -0.01 -0.20 -0.04 2.40 2.14 1prlC16 GLN 33 HG3 -0.02 -0.01 0.05 -0.04 2.39 2.37 1prlC16 GLN 33 HE21 -0.09 0.01 -0.04 -0.04 6.97 6.81 1prlC16 GLN 33 HE22 -0.07 -0.01 -0.01 -0.04 7.69 7.56 1prlC16 ILE 34 H -0.16 0.10 0.24 -0.55 8.25 7.89 1prlC16 ILE 34 HA -0.13 0.23 0.83 -0.75 4.18 4.36 1prlC16 ILE 34 HB -0.79 -0.05 0.16 -0.04 1.89 1.16 1prlC16 ILE 34 HG12 -0.29 -0.04 -0.05 -0.04 1.49 1.07 1prlC16 ILE 34 HG13 -1.42 -0.01 -0.03 -0.04 1.21 -0.29 1prlC16 ILE 34 HG23 -0.66 -0.07 -0.03 -0.04 0.93 0.13 1prlC16 ILE 34 HD13 0.05 0.03 -0.06 -0.04 0.88 0.85 1prlC16 VAL 35 H -0.08 0.46 0.30 -0.55 8.24 8.37 1prlC16 VAL 35 HA -0.12 0.19 0.81 -0.75 4.13 4.26 1prlC16 VAL 35 HB -0.01 -0.09 -0.00 -0.04 2.12 1.98 1prlC16 VAL 35 HG13 -0.04 0.00 -0.02 -0.04 0.97 0.87 1prlC16 VAL 35 HG23 0.02 -0.01 -0.37 -0.04 0.95 0.56 1prlC16 ASN 36 H -0.15 -0.02 0.26 -0.55 8.53 8.07 1prlC16 ASN 36 HA -0.21 0.20 0.87 -0.75 4.76 4.88 1prlC16 ASN 36 HB2 0.01 -0.17 0.12 -0.04 2.88 2.79 1prlC16 ASN 36 HB3 0.02 0.15 0.05 -0.04 2.79 2.97 1prlC16 ASN 36 HD21 0.17 0.15 0.03 -0.04 7.03 7.35 1prlC16 ASN 36 HD22 0.05 -0.13 -0.13 -0.04 7.74 7.49 1prlC16 ASN 37 H -0.37 0.20 -0.05 -0.55 8.53 7.77 1prlC16 ASN 37 HA -2.68 0.09 0.39 -0.75 4.76 1.81 1prlC16 ASN 37 HB2 -0.46 -0.03 0.05 -0.04 2.88 2.40 1prlC16 ASN 37 HB3 -1.02 0.10 0.12 -0.04 2.79 1.94 1prlC16 ASN 37 HD21 -0.57 0.16 -0.43 -0.04 7.03 6.16 1prlC16 ASN 37 HD22 -0.31 0.06 -0.35 -0.04 7.74 7.10 1prlC16 THR 38 H -0.21 0.07 0.07 -0.55 8.28 7.66 1prlC16 THR 38 HA 0.03 0.04 0.35 -0.75 4.39 4.05 1prlC16 THR 38 HB -0.03 0.03 0.14 -0.04 4.32 4.42 1prlC16 THR 38 HG23 -0.08 0.02 0.11 -0.04 1.22 1.23 1prlC16 GLU 39 H 0.00 -0.02 0.03 -0.55 8.60 8.06 1prlC16 GLU 39 HA 0.08 0.11 0.49 -0.75 4.29 4.21 1prlC16 GLU 39 HB2 0.02 -0.01 0.03 -0.04 2.09 2.09 1prlC16 GLU 39 HB3 0.04 -0.07 0.10 -0.04 1.99 2.01 1prlC16 GLU 39 HG2 0.03 0.05 -0.04 -0.04 2.34 2.34 1prlC16 GLU 39 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1prlC16 GLY 40 H 0.08 0.03 0.05 -0.55 8.43 8.04 1prlC16 GLY 40 HA2 0.09 -0.10 0.36 -0.51 4.01 3.86 1prlC16 GLY 40 HA3 0.16 0.17 0.54 -0.51 4.01 4.36 1prlC16 ASP 41 H 0.09 0.03 0.10 -0.55 8.40 8.08 1prlC16 ASP 41 HA -0.02 0.08 0.32 -0.75 4.63 4.27 1prlC16 ASP 41 HB2 0.10 -0.04 0.18 -0.04 2.71 2.90 1prlC16 ASP 41 HB3 0.21 -0.00 0.03 -0.04 2.70 2.89 1prlC16 TRP 42 H 0.25 -0.03 -0.17 -0.55 7.97 7.48 1prlC16 TRP 42 HA -0.24 0.04 0.69 -0.75 4.62 4.36 1prlC16 TRP 42 HB2 -0.08 -0.10 0.04 -0.04 3.23 3.05 1prlC16 TRP 42 HB3 -0.08 0.12 -0.15 -0.04 3.23 3.08 1prlC16 TRP 42 HD1 -0.07 -0.06 -0.10 -0.04 7.22 6.95 1prlC16 TRP 42 HE1 -0.06 0.01 -0.05 -0.04 10.20 10.06 1prlC16 TRP 42 HE3 -0.03 0.17 -0.63 -0.04 7.59 7.07 1prlC16 TRP 42 HZ2 -0.09 0.01 -0.04 -0.04 7.44 7.27 1prlC16 TRP 42 HZ3 -0.31 0.23 -0.26 -0.04 7.13 6.75 1prlC16 TRP 42 HH2 -0.39 -0.01 -0.05 -0.04 7.19 6.69 1prlC16 TRP 43 H -0.16 0.27 0.10 -0.55 7.97 7.63 1prlC16 TRP 43 HA -0.02 0.09 0.62 -0.75 4.62 4.55 1prlC16 TRP 43 HB2 -0.06 0.09 -0.02 -0.04 3.23 3.19 1prlC16 TRP 43 HB3 -0.08 -0.11 0.09 -0.04 3.23 3.10 1prlC16 TRP 43 HD1 -0.04 0.07 -0.47 -0.04 7.22 6.74 1prlC16 TRP 43 HE1 -0.05 0.40 -0.04 -0.04 10.20 10.47 1prlC16 TRP 43 HE3 -0.08 -0.04 -0.04 -0.04 7.59 7.39 1prlC16 TRP 43 HZ2 -0.02 0.03 0.00 -0.04 7.44 7.41 1prlC16 TRP 43 HZ3 0.17 -0.04 -0.02 -0.04 7.13 7.19 1prlC16 TRP 43 HH2 0.08 -0.03 0.05 -0.04 7.19 7.25 1prlC16 LEU 44 H 0.15 -0.02 0.26 -0.55 8.37 8.21 1prlC16 LEU 44 HA 0.23 0.15 0.92 -0.75 4.35 4.90 1prlC16 LEU 44 HB2 0.05 0.04 0.00 -0.04 1.64 1.69 1prlC16 LEU 44 HB3 0.07 -0.05 0.03 -0.04 1.64 1.64 1prlC16 LEU 44 HG 0.21 -0.12 0.13 -0.04 1.64 1.83 1prlC16 LEU 44 HD13 0.29 0.01 -0.07 -0.04 0.93 1.12 1prlC16 LEU 44 HD23 0.12 0.02 -0.05 -0.04 0.89 0.94 1prlC16 ALA 45 H 0.21 0.13 0.29 -0.55 8.40 8.48 1prlC16 ALA 45 HA 0.07 0.47 1.05 -0.75 4.34 5.18 1prlC16 ALA 45 HB3 0.11 0.03 -0.05 -0.04 1.41 1.45 1prlC16 HIS 46 H 0.11 0.42 0.26 -0.55 8.41 8.65 1prlC16 HIS 46 HA 0.05 0.39 1.11 -0.75 4.63 5.42 1prlC16 HIS 46 HB2 0.03 0.02 0.01 -0.04 3.26 3.28 1prlC16 HIS 46 HB3 0.01 -0.05 0.09 -0.04 3.20 3.21 1prlC16 HIS 46 HD2 0.02 0.03 0.02 -0.04 6.97 7.00 1prlC16 HIS 46 HE1 0.01 -0.07 -0.02 -0.04 7.75 7.63 1prlC16 SER 47 H -0.20 0.17 0.08 -0.55 8.46 7.97 1prlC16 SER 47 HA -0.09 0.11 0.42 -0.75 4.49 4.18 1prlC16 SER 47 HB2 -0.16 -0.11 0.13 -0.04 3.95 3.76 1prlC16 SER 47 HB3 -0.09 -0.13 0.10 -0.04 3.93 3.77 1prlC16 LEU 48 H -0.05 0.17 0.16 -0.55 8.37 8.11 1prlC16 LEU 48 HA 0.04 0.26 0.76 -0.75 4.35 4.64 1prlC16 LEU 48 HB2 0.02 -0.01 0.10 -0.04 1.64 1.71 1prlC16 LEU 48 HB3 0.04 0.03 0.19 -0.04 1.64 1.86 1prlC16 LEU 48 HG 0.07 -0.01 -0.11 -0.04 1.64 1.54 1prlC16 LEU 48 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.90 1prlC16 LEU 48 HD23 0.16 0.03 0.01 -0.04 0.89 1.05 1prlC16 THR 49 H -0.07 -0.10 -0.35 -0.55 8.28 7.21 1prlC16 THR 49 HA 0.01 0.26 0.82 -0.75 4.39 4.72 1prlC16 THR 49 HB -0.02 -0.18 0.17 -0.04 4.32 4.25 1prlC16 THR 49 HG23 0.00 0.02 -0.06 -0.04 1.22 1.14 1prlC16 THR 50 H -0.02 -0.03 0.05 -0.55 8.28 7.73 1prlC16 THR 50 HA 0.01 0.21 0.68 -0.75 4.39 4.54 1prlC16 THR 50 HB -0.00 -0.13 0.11 -0.04 4.32 4.26 1prlC16 THR 50 HG23 0.01 0.03 -0.10 -0.04 1.22 1.12 1prlC16 GLY 51 H -0.04 -0.09 -0.06 -0.55 8.43 7.69 1prlC16 GLY 51 HA2 0.04 0.09 0.27 -0.51 4.01 3.90 1prlC16 GLY 51 HA3 0.12 0.23 0.77 -0.51 4.01 4.63 1prlC16 GLN 52 H -0.16 0.13 0.22 -0.55 8.47 8.12 1prlC16 GLN 52 HA 0.05 0.22 0.76 -0.75 4.36 4.63 1prlC16 GLN 52 HB2 -0.01 -0.07 0.02 -0.04 2.15 2.04 1prlC16 GLN 52 HB3 0.02 0.04 0.19 -0.04 2.02 2.23 1prlC16 GLN 52 HG2 0.01 0.39 -0.30 -0.04 2.40 2.47 1prlC16 GLN 52 HG3 -0.01 -0.26 -0.31 -0.04 2.39 1.77 1prlC16 GLN 52 HE21 0.00 0.01 -0.01 -0.04 6.97 6.94 1prlC16 GLN 52 HE22 0.01 0.03 -0.04 -0.04 7.69 7.64 1prlC16 THR 53 H 0.05 0.19 0.22 -0.55 8.28 8.19 1prlC16 THR 53 HA 0.13 0.49 1.18 -0.75 4.39 5.43 1prlC16 THR 53 HB 0.09 -0.02 0.08 -0.04 4.32 4.43 1prlC16 THR 53 HG23 0.21 -0.01 0.00 -0.04 1.22 1.38 1prlC16 GLY 54 H 0.20 0.24 0.27 -0.55 8.43 8.59 1prlC16 GLY 54 HA2 0.09 0.26 0.62 -0.51 4.01 4.47 1prlC16 GLY 54 HA3 0.18 -0.03 0.35 -0.51 4.01 3.99 1prlC16 TYR 55 H 0.14 0.38 0.25 -0.55 8.29 8.51 1prlC16 TYR 55 HA 0.23 0.13 0.55 -0.75 4.56 4.72 1prlC16 TYR 55 HB2 0.03 -0.11 0.10 -0.04 3.06 3.04 1prlC16 TYR 55 HB3 0.11 0.05 -0.04 -0.04 2.98 3.06 1prlC16 TYR 55 HD2 -0.01 -0.11 -0.08 -0.04 7.15 6.91 1prlC16 TYR 55 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.77 1prlC16 ILE 56 H 0.37 0.33 0.31 -0.55 8.25 8.71 1prlC16 ILE 56 HA 0.36 0.09 0.71 -0.75 4.18 4.59 1prlC16 ILE 56 HB 0.14 0.03 -0.07 -0.04 1.89 1.95 1prlC16 ILE 56 HG12 0.19 -0.03 -0.47 -0.04 1.49 1.13 1prlC16 ILE 56 HG13 0.24 -0.00 -0.15 -0.04 1.21 1.25 1prlC16 ILE 56 HG23 0.28 0.06 -0.15 -0.04 0.93 1.08 1prlC16 ILE 56 HD13 0.20 0.03 -0.18 -0.04 0.88 0.88 1prlC16 PRO 57 HA -2.77 0.05 0.36 -0.51 4.44 1.58 1prlC16 PRO 57 HB2 -0.49 -0.06 -0.15 -0.04 2.28 1.53 1prlC16 PRO 57 HB3 -1.33 0.04 0.05 -0.04 2.02 0.73 1prlC16 PRO 57 HG2 -0.82 0.06 -0.01 -0.04 2.03 1.21 1prlC16 PRO 57 HG3 -1.83 0.03 0.01 -0.04 2.03 0.20 1prlC16 PRO 57 HD2 -0.04 0.13 0.15 -0.04 3.68 3.87 1prlC16 PRO 57 HD3 -1.32 0.21 0.19 -0.04 3.65 2.68 1prlC16 SER 58 H -1.10 0.10 0.19 -0.55 8.46 7.11 1prlC16 SER 58 HA -1.47 0.20 0.72 -0.75 4.49 3.19 1prlC16 SER 58 HB2 -0.78 -0.02 0.03 -0.04 3.95 3.13 1prlC16 SER 58 HB3 -1.70 0.18 0.17 -0.04 3.93 2.55 1prlC16 ASN 59 H -0.42 0.00 -0.02 -0.55 8.53 7.55 1prlC16 ASN 59 HA -0.32 0.27 0.79 -0.75 4.76 4.74 1prlC16 ASN 59 HB2 -0.27 -0.06 0.11 -0.04 2.88 2.62 1prlC16 ASN 59 HB3 -0.40 0.01 0.21 -0.04 2.79 2.56 1prlC16 ASN 59 HD21 -0.46 -0.01 0.06 -0.04 7.03 6.58 1prlC16 ASN 59 HD22 -0.21 0.01 0.02 -0.04 7.74 7.51 1prlC16 TYR 60 H -0.12 0.25 -0.66 -0.55 8.29 7.21 1prlC16 TYR 60 HA -0.20 0.18 0.71 -0.75 4.56 4.49 1prlC16 TYR 60 HB2 -0.06 -0.01 -0.15 -0.04 3.06 2.80 1prlC16 TYR 60 HB3 0.37 0.06 0.13 -0.04 2.98 3.50 1prlC16 TYR 60 HD2 -0.08 -0.11 -0.43 -0.04 7.15 6.49 1prlC16 TYR 60 HE2 -0.01 -0.00 -0.13 -0.04 6.85 6.67 1prlC16 VAL 61 H 0.03 0.25 0.04 -0.55 8.24 8.01 1prlC16 VAL 61 HA 0.19 0.01 0.75 -0.75 4.13 4.33 1prlC16 VAL 61 HB 0.01 0.03 -0.15 -0.04 2.12 1.97 1prlC16 VAL 61 HG13 0.20 -0.03 -0.15 -0.04 0.97 0.94 1prlC16 VAL 61 HG23 0.30 0.07 -0.19 -0.04 0.95 1.09 1prlC16 ALA 62 H 0.09 0.41 0.26 -0.55 8.40 8.61 1prlC16 ALA 62 HA 0.03 0.15 0.66 -0.75 4.34 4.43 1prlC16 ALA 62 HB3 -0.03 0.01 -0.09 -0.04 1.41 1.26 1prlC16 PRO 63 HA -2.05 0.03 0.45 -0.51 4.44 2.36 1prlC16 PRO 63 HB2 -0.33 0.02 0.03 -0.04 2.28 1.96 1prlC16 PRO 63 HB3 -0.60 0.03 0.09 -0.04 2.02 1.49 1prlC16 PRO 63 HG2 -0.17 0.03 0.11 -0.04 2.03 1.97 1prlC16 PRO 63 HG3 -0.05 0.05 0.09 -0.04 2.03 2.08 1prlC16 PRO 63 HD2 -0.19 0.12 0.24 -0.04 3.68 3.82 1prlC16 PRO 63 HD3 -0.15 0.17 0.20 -0.04 3.65 3.82 1prlC16 SER 64 H -0.25 0.47 0.32 -0.55 8.46 8.46 1prlC16 SER 64 HA -0.10 0.07 0.28 -0.75 4.49 4.00 1prlC16 SER 64 HB2 -0.09 0.11 0.03 -0.04 3.95 3.96 1prlC16 SER 64 HB3 -0.10 0.01 -0.26 -0.04 3.93 3.54