============================================================================= 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 10.845 24.171 -6.977 -99.200 -91.000 TYR 6 0.840 8.743 18.811 5.341 -99.200 -91.000 TYR 8 0.840 17.755 13.990 1.000 -99.200 -91.000 PHE 18 1.000 17.201 19.317 0.760 -99.200 -91.000 TRP 34 1.040 14.328 10.283 -4.534 -99.200 -91.000 TRP6 34 1.020 15.539 11.446 -2.925 -99.200 -91.000 TRP 35 1.040 11.677 16.110 -9.145 -99.200 -91.000 TRP6 35 1.020 10.430 17.561 -7.824 -99.200 -91.000 HIS 38 0.900 24.341 24.539 -8.990 -99.200 -91.000 TYR 47 0.840 21.038 12.589 -9.131 -99.200 -91.000 TYR 52 0.840 12.225 14.915 3.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prlC13 THR 9 H 0.05 0.12 0.06 -0.55 8.28 7.96 1prlC13 THR 9 HA 0.08 -0.05 0.15 -0.75 4.39 3.81 1prlC13 THR 9 HB 0.13 0.01 0.19 -0.04 4.32 4.61 1prlC13 THR 9 HG23 0.05 0.01 0.03 -0.04 1.22 1.27 1prlC13 PHE 10 H 0.20 0.42 0.23 -0.55 8.34 8.63 1prlC13 PHE 10 HA 0.01 0.09 0.98 -0.75 4.62 4.94 1prlC13 PHE 10 HB2 0.01 0.19 0.12 -0.04 3.15 3.43 1prlC13 PHE 10 HB3 0.01 -0.03 -0.01 -0.04 3.06 2.99 1prlC13 PHE 10 HD2 0.09 0.02 -0.45 -0.04 7.28 6.90 1prlC13 PHE 10 HE2 0.04 0.04 -0.06 -0.04 7.38 7.36 1prlC13 PHE 10 HZ -0.07 0.03 -0.02 -0.04 7.32 7.23 1prlC13 VAL 11 H -0.04 0.42 0.31 -0.55 8.24 8.38 1prlC13 VAL 11 HA 0.02 0.26 0.98 -0.75 4.13 4.63 1prlC13 VAL 11 HB -0.04 0.01 -0.01 -0.04 2.12 2.03 1prlC13 VAL 11 HG13 -0.00 0.03 -0.13 -0.04 0.97 0.83 1prlC13 VAL 11 HG23 -0.02 0.03 -0.22 -0.04 0.95 0.70 1prlC13 ALA 12 H 0.01 0.45 0.19 -0.55 8.40 8.50 1prlC13 ALA 12 HA 0.07 0.09 0.70 -0.75 4.34 4.44 1prlC13 ALA 12 HB3 0.22 0.01 0.23 -0.04 1.41 1.83 1prlC13 LEU 13 H 0.12 0.28 0.41 -0.55 8.37 8.64 1prlC13 LEU 13 HA -0.14 -0.00 0.32 -0.75 4.35 3.77 1prlC13 LEU 13 HB2 0.24 0.02 -0.26 -0.04 1.64 1.59 1prlC13 LEU 13 HB3 -0.19 -0.02 -0.06 -0.04 1.64 1.33 1prlC13 LEU 13 HG -0.01 0.01 -0.10 -0.04 1.64 1.50 1prlC13 LEU 13 HD13 0.05 0.02 -0.24 -0.04 0.93 0.72 1prlC13 LEU 13 HD23 -0.09 -0.00 -0.05 -0.04 0.89 0.70 1prlC13 TYR 14 H 0.34 0.33 -0.31 -0.55 8.29 8.09 1prlC13 TYR 14 HA 0.05 0.13 0.71 -0.75 4.56 4.70 1prlC13 TYR 14 HB2 -0.23 -0.05 -0.06 -0.04 3.06 2.68 1prlC13 TYR 14 HB3 -0.08 -0.03 -0.01 -0.04 2.98 2.82 1prlC13 TYR 14 HD2 -0.14 -0.07 -0.16 -0.04 7.15 6.75 1prlC13 TYR 14 HE2 -0.11 -0.03 -0.08 -0.04 6.85 6.58 1prlC13 ASP 15 H 0.21 0.14 0.05 -0.55 8.40 8.26 1prlC13 ASP 15 HA 0.13 0.16 0.54 -0.75 4.63 4.71 1prlC13 ASP 15 HB2 0.07 0.01 0.19 -0.04 2.71 2.94 1prlC13 ASP 15 HB3 0.04 0.00 0.10 -0.04 2.70 2.80 1prlC13 TYR 16 H -0.43 0.38 0.27 -0.55 8.29 7.96 1prlC13 TYR 16 HA -0.30 0.02 0.52 -0.75 4.56 4.05 1prlC13 TYR 16 HB2 -0.51 0.02 0.08 -0.04 3.06 2.60 1prlC13 TYR 16 HB3 -2.47 -0.03 0.28 -0.04 2.98 0.73 1prlC13 TYR 16 HD2 -0.27 0.07 -0.01 -0.04 7.15 6.91 1prlC13 TYR 16 HE2 0.15 0.04 -0.11 -0.04 6.85 6.89 1prlC13 GLU 17 H -0.26 0.18 0.10 -0.55 8.60 8.07 1prlC13 GLU 17 HA -0.37 0.15 0.77 -0.75 4.29 4.09 1prlC13 GLU 17 HB2 -0.13 -0.02 0.15 -0.04 2.09 2.05 1prlC13 GLU 17 HB3 -0.16 0.04 0.19 -0.04 1.99 2.02 1prlC13 GLU 17 HG2 -0.10 0.00 -0.01 -0.04 2.34 2.19 1prlC13 GLU 17 HG3 -0.14 0.03 -0.20 -0.04 2.34 1.99 1prlC13 SER 18 H -1.23 0.17 -0.32 -0.55 8.46 6.53 1prlC13 SER 18 HA -0.48 -0.03 0.28 -0.75 4.49 3.49 1prlC13 SER 18 HB2 -0.10 0.06 -0.10 -0.04 3.95 3.77 1prlC13 SER 18 HB3 0.05 -0.02 -0.04 -0.04 3.93 3.88 1prlC13 ARG 19 H -0.08 -0.06 0.22 -0.55 8.46 7.98 1prlC13 ARG 19 HA -0.08 0.27 0.89 -0.75 4.34 4.67 1prlC13 ARG 19 HB2 -0.05 -0.07 0.07 -0.04 1.90 1.80 1prlC13 ARG 19 HB3 -0.05 -0.03 0.05 -0.04 1.80 1.73 1prlC13 ARG 19 HG2 -0.05 -0.03 0.08 -0.04 1.67 1.64 1prlC13 ARG 19 HG3 -0.08 0.22 -0.05 -0.04 1.67 1.72 1prlC13 ARG 19 HD2 -0.04 0.02 -0.02 -0.04 3.22 3.14 1prlC13 ARG 19 HD3 -0.03 -0.05 0.00 -0.04 3.22 3.10 1prlC13 THR 20 H -0.05 -0.14 0.15 -0.55 8.28 7.69 1prlC13 THR 20 HA -0.03 0.21 0.66 -0.75 4.39 4.48 1prlC13 THR 20 HB -0.00 -0.23 0.07 -0.04 4.32 4.12 1prlC13 THR 20 HG23 -0.03 0.04 0.08 -0.04 1.22 1.28 1prlC13 GLU 21 H -0.01 0.15 0.11 -0.55 8.60 8.30 1prlC13 GLU 21 HA -0.00 0.23 0.55 -0.75 4.29 4.31 1prlC13 GLU 21 HB2 0.00 0.04 0.21 -0.04 2.09 2.30 1prlC13 GLU 21 HB3 -0.01 0.04 0.08 -0.04 1.99 2.07 1prlC13 GLU 21 HG2 -0.00 0.02 0.08 -0.04 2.34 2.39 1prlC13 GLU 21 HG3 0.00 -0.08 0.01 -0.04 2.34 2.23 1prlC13 THR 22 H 0.02 -0.04 -0.80 -0.55 8.28 6.90 1prlC13 THR 22 HA 0.01 0.27 0.85 -0.75 4.39 4.76 1prlC13 THR 22 HB 0.06 0.04 0.01 -0.04 4.32 4.39 1prlC13 THR 22 HG23 0.05 0.00 -0.21 -0.04 1.22 1.02 1prlC13 ASP 23 H 0.08 -0.05 0.04 -0.55 8.40 7.92 1prlC13 ASP 23 HA 0.15 -0.20 0.29 -0.75 4.63 4.12 1prlC13 ASP 23 HB2 0.18 -0.10 -0.01 -0.04 2.71 2.74 1prlC13 ASP 23 HB3 0.45 0.28 -0.05 -0.04 2.70 3.34 1prlC13 LEU 24 H 0.20 0.04 -0.03 -0.55 8.37 8.04 1prlC13 LEU 24 HA 0.08 0.15 0.61 -0.75 4.35 4.43 1prlC13 LEU 24 HB2 0.17 -0.07 -0.02 -0.04 1.64 1.68 1prlC13 LEU 24 HB3 0.13 0.01 -0.14 -0.04 1.64 1.61 1prlC13 LEU 24 HG 0.05 0.27 -0.15 -0.04 1.64 1.77 1prlC13 LEU 24 HD13 0.05 -0.09 -0.52 -0.04 0.93 0.33 1prlC13 LEU 24 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 1prlC13 SER 25 H -0.00 0.21 0.08 -0.55 8.46 8.20 1prlC13 SER 25 HA -0.31 -0.04 0.48 -0.75 4.49 3.88 1prlC13 SER 25 HB2 -0.11 -0.03 0.04 -0.04 3.95 3.81 1prlC13 SER 25 HB3 -0.30 -0.04 0.21 -0.04 3.93 3.76 1prlC13 PHE 26 H -0.69 0.25 0.38 -0.55 8.34 7.73 1prlC13 PHE 26 HA 0.05 0.13 0.92 -0.75 4.62 4.96 1prlC13 PHE 26 HB2 0.09 -0.01 0.08 -0.04 3.15 3.27 1prlC13 PHE 26 HB3 0.10 0.01 -0.09 -0.04 3.06 3.03 1prlC13 PHE 26 HD2 0.19 0.30 -0.00 -0.04 7.28 7.73 1prlC13 PHE 26 HE2 0.28 0.06 0.09 -0.04 7.38 7.77 1prlC13 PHE 26 HZ 0.08 -0.04 -0.01 -0.04 7.32 7.31 1prlC13 LYS 27 H 0.19 0.07 0.11 -0.55 8.42 8.23 1prlC13 LYS 27 HA 0.08 0.12 0.69 -0.75 4.32 4.45 1prlC13 LYS 27 HB2 0.08 0.01 -0.02 -0.04 1.87 1.89 1prlC13 LYS 27 HB3 0.06 -0.04 0.13 -0.04 1.79 1.90 1prlC13 LYS 27 HG2 0.05 -0.06 -0.13 -0.04 1.46 1.29 1prlC13 LYS 27 HG3 0.04 0.03 -0.03 -0.04 1.46 1.46 1prlC13 LYS 27 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.66 1prlC13 LYS 27 HD3 0.00 0.05 -0.19 -0.04 1.68 1.49 1prlC13 LYS 27 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.91 1prlC13 LYS 27 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 1prlC13 LYS 28 H 0.08 0.13 0.06 -0.55 8.42 8.13 1prlC13 LYS 28 HA 0.12 0.36 0.55 -0.75 4.32 4.60 1prlC13 LYS 28 HB2 0.03 -0.12 -0.04 -0.04 1.87 1.69 1prlC13 LYS 28 HB3 0.01 -0.03 0.14 -0.04 1.79 1.87 1prlC13 LYS 28 HG2 -0.04 0.03 -0.17 -0.04 1.46 1.24 1prlC13 LYS 28 HG3 -0.13 0.18 -0.37 -0.04 1.46 1.10 1prlC13 LYS 28 HD2 -0.05 -0.08 -0.01 -0.04 1.69 1.51 1prlC13 LYS 28 HD3 -0.10 -0.02 -0.05 -0.04 1.68 1.46 1prlC13 LYS 28 HE2 -0.20 -0.03 0.03 -0.04 2.99 2.75 1prlC13 LYS 28 HE3 -0.33 0.30 0.09 -0.04 2.99 3.01 1prlC13 GLY 29 H 0.08 0.32 0.23 -0.55 8.43 8.51 1prlC13 GLY 29 HA2 0.01 0.01 0.27 -0.51 4.01 3.79 1prlC13 GLY 29 HA3 0.02 0.20 0.83 -0.51 4.01 4.56 1prlC13 GLU 30 H 0.10 0.19 -0.08 -0.55 8.60 8.27 1prlC13 GLU 30 HA 0.04 0.10 0.58 -0.75 4.29 4.26 1prlC13 GLU 30 HB2 0.12 -0.06 0.05 -0.04 2.09 2.15 1prlC13 GLU 30 HB3 0.14 0.03 0.05 -0.04 1.99 2.16 1prlC13 GLU 30 HG2 0.08 0.03 -0.03 -0.04 2.34 2.37 1prlC13 GLU 30 HG3 0.04 -0.07 0.15 -0.04 2.34 2.42 1prlC13 ARG 31 H 0.02 0.09 0.22 -0.55 8.46 8.23 1prlC13 ARG 31 HA 0.02 0.28 0.83 -0.75 4.34 4.71 1prlC13 ARG 31 HB2 0.01 -0.10 0.12 -0.04 1.90 1.89 1prlC13 ARG 31 HB3 0.02 0.06 0.07 -0.04 1.80 1.91 1prlC13 ARG 31 HG2 0.02 0.04 0.01 -0.04 1.67 1.70 1prlC13 ARG 31 HG3 0.02 0.02 -0.04 -0.04 1.67 1.62 1prlC13 ARG 31 HD2 0.01 -0.10 0.12 -0.04 3.22 3.21 1prlC13 ARG 31 HD3 0.01 0.02 0.04 -0.04 3.22 3.25 1prlC13 LEU 32 H 0.03 0.55 0.19 -0.55 8.37 8.59 1prlC13 LEU 32 HA -0.04 0.12 0.79 -0.75 4.35 4.46 1prlC13 LEU 32 HB2 -0.07 -0.03 -0.10 -0.04 1.64 1.39 1prlC13 LEU 32 HB3 -0.07 -0.03 -0.12 -0.04 1.64 1.38 1prlC13 LEU 32 HG -0.10 -0.01 -1.10 -0.04 1.64 0.40 1prlC13 LEU 32 HD13 -0.70 -0.00 -0.17 -0.04 0.93 0.02 1prlC13 LEU 32 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.66 1prlC13 GLN 33 H -0.02 0.39 0.10 -0.55 8.47 8.40 1prlC13 GLN 33 HA -0.02 0.10 0.68 -0.75 4.36 4.35 1prlC13 GLN 33 HB2 0.04 0.04 0.13 -0.04 2.15 2.32 1prlC13 GLN 33 HB3 0.09 -0.03 0.18 -0.04 2.02 2.22 1prlC13 GLN 33 HG2 -0.04 -0.00 0.04 -0.04 2.40 2.36 1prlC13 GLN 33 HG3 0.02 -0.00 0.03 -0.04 2.39 2.40 1prlC13 GLN 33 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 1prlC13 GLN 33 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.58 1prlC13 ILE 34 H -0.22 0.13 0.18 -0.55 8.25 7.79 1prlC13 ILE 34 HA -0.11 0.05 0.58 -0.75 4.18 3.94 1prlC13 ILE 34 HB -0.58 0.01 0.08 -0.04 1.89 1.36 1prlC13 ILE 34 HG12 -1.15 -0.02 0.01 -0.04 1.49 0.29 1prlC13 ILE 34 HG13 -2.49 0.02 -0.06 -0.04 1.21 -1.35 1prlC13 ILE 34 HG23 -0.39 -0.03 -0.12 -0.04 0.93 0.35 1prlC13 ILE 34 HD13 0.01 -0.00 -0.24 -0.04 0.88 0.61 1prlC13 VAL 35 H -0.01 0.37 0.31 -0.55 8.24 8.36 1prlC13 VAL 35 HA -0.05 0.14 0.69 -0.75 4.13 4.16 1prlC13 VAL 35 HB 0.05 0.02 0.27 -0.04 2.12 2.42 1prlC13 VAL 35 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.87 1prlC13 VAL 35 HG23 0.02 -0.03 -0.13 -0.04 0.95 0.76 1prlC13 ASN 36 H -0.04 0.10 0.19 -0.55 8.53 8.24 1prlC13 ASN 36 HA -0.15 0.20 0.46 -0.75 4.76 4.52 1prlC13 ASN 36 HB2 -0.00 0.05 -0.35 -0.04 2.88 2.54 1prlC13 ASN 36 HB3 0.00 -0.14 -0.01 -0.04 2.79 2.60 1prlC13 ASN 36 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.98 1prlC13 ASN 36 HD22 -0.02 0.02 0.03 -0.04 7.74 7.73 1prlC13 ASN 37 H -0.18 0.21 0.04 -0.55 8.53 8.05 1prlC13 ASN 37 HA -1.14 0.06 0.56 -0.75 4.76 3.48 1prlC13 ASN 37 HB2 -0.79 0.03 0.19 -0.04 2.88 2.26 1prlC13 ASN 37 HB3 -1.26 0.11 -0.10 -0.04 2.79 1.50 1prlC13 ASN 37 HD21 -0.41 0.03 -0.13 -0.04 7.03 6.48 1prlC13 ASN 37 HD22 -0.21 0.04 -0.08 -0.04 7.74 7.45 1prlC13 THR 38 H 0.03 0.13 -0.01 -0.55 8.28 7.89 1prlC13 THR 38 HA 0.06 0.27 0.87 -0.75 4.39 4.83 1prlC13 THR 38 HB -0.01 0.05 -0.03 -0.04 4.32 4.29 1prlC13 THR 38 HG23 0.02 -0.02 0.01 -0.04 1.22 1.19 1prlC13 GLU 39 H 0.33 0.02 -0.15 -0.55 8.60 8.25 1prlC13 GLU 39 HA 0.12 0.27 0.91 -0.75 4.29 4.84 1prlC13 GLU 39 HB2 0.33 -0.10 0.02 -0.04 2.09 2.29 1prlC13 GLU 39 HB3 0.21 -0.01 -0.02 -0.04 1.99 2.13 1prlC13 GLU 39 HG2 0.08 0.07 0.10 -0.04 2.34 2.55 1prlC13 GLU 39 HG3 0.12 -0.06 -0.03 -0.04 2.34 2.34 1prlC13 GLY 40 H 0.30 -0.02 -0.09 -0.55 8.43 8.08 1prlC13 GLY 40 HA2 0.13 0.08 0.29 -0.51 4.01 4.00 1prlC13 GLY 40 HA3 0.11 0.23 0.92 -0.51 4.01 4.76 1prlC13 ASP 41 H 0.09 0.27 -0.07 -0.55 8.40 8.15 1prlC13 ASP 41 HA -0.35 0.23 0.86 -0.75 4.63 4.62 1prlC13 ASP 41 HB2 -0.12 0.03 0.10 -0.04 2.71 2.68 1prlC13 ASP 41 HB3 -0.32 -0.03 0.18 -0.04 2.70 2.49 1prlC13 TRP 42 H -0.09 0.08 -0.36 -0.55 7.97 7.05 1prlC13 TRP 42 HA -0.34 0.15 0.59 -0.75 4.62 4.27 1prlC13 TRP 42 HB2 -0.10 -0.05 -0.07 -0.04 3.23 2.96 1prlC13 TRP 42 HB3 -0.06 0.05 -0.12 -0.04 3.23 3.05 1prlC13 TRP 42 HD1 -0.10 -0.12 -0.28 -0.04 7.22 6.67 1prlC13 TRP 42 HE1 -0.10 -0.01 -0.02 -0.04 10.20 10.02 1prlC13 TRP 42 HE3 -0.07 0.10 -0.56 -0.04 7.59 7.01 1prlC13 TRP 42 HZ2 -0.17 0.01 0.00 -0.04 7.44 7.24 1prlC13 TRP 42 HZ3 -0.38 0.13 -0.04 -0.04 7.13 6.80 1prlC13 TRP 42 HH2 -0.76 -0.02 -0.00 -0.04 7.19 6.36 1prlC13 TRP 43 H -0.23 0.42 0.05 -0.55 7.97 7.66 1prlC13 TRP 43 HA 0.15 0.09 0.75 -0.75 4.62 4.85 1prlC13 TRP 43 HB2 0.04 0.04 -0.03 -0.04 3.23 3.23 1prlC13 TRP 43 HB3 0.04 0.16 0.14 -0.04 3.23 3.53 1prlC13 TRP 43 HD1 0.06 -0.06 -0.35 -0.04 7.22 6.83 1prlC13 TRP 43 HE1 0.02 0.03 -0.17 -0.04 10.20 10.04 1prlC13 TRP 43 HE3 0.02 -0.01 -0.07 -0.04 7.59 7.49 1prlC13 TRP 43 HZ2 0.02 0.06 0.02 -0.04 7.44 7.49 1prlC13 TRP 43 HZ3 0.24 0.01 -0.05 -0.04 7.13 7.30 1prlC13 TRP 43 HH2 0.08 0.08 0.03 -0.04 7.19 7.34 1prlC13 LEU 44 H 0.33 0.11 0.12 -0.55 8.37 8.38 1prlC13 LEU 44 HA 0.23 0.07 0.75 -0.75 4.35 4.64 1prlC13 LEU 44 HB2 0.35 0.01 0.01 -0.04 1.64 1.97 1prlC13 LEU 44 HB3 0.14 -0.04 0.16 -0.04 1.64 1.86 1prlC13 LEU 44 HG -0.01 0.17 -0.24 -0.04 1.64 1.51 1prlC13 LEU 44 HD13 -0.61 -0.01 -0.11 -0.04 0.93 0.15 1prlC13 LEU 44 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 1prlC13 ALA 45 H 0.13 0.34 0.22 -0.55 8.40 8.54 1prlC13 ALA 45 HA 0.06 0.36 0.97 -0.75 4.34 4.98 1prlC13 ALA 45 HB3 0.06 -0.02 -0.01 -0.04 1.41 1.40 1prlC13 HIS 46 H 0.06 0.35 0.23 -0.55 8.41 8.51 1prlC13 HIS 46 HA 0.00 0.30 1.08 -0.75 4.63 5.25 1prlC13 HIS 46 HB2 -0.01 -0.01 -0.11 -0.04 3.26 3.09 1prlC13 HIS 46 HB3 -0.01 -0.05 0.07 -0.04 3.20 3.16 1prlC13 HIS 46 HD2 -0.01 -0.10 -0.07 -0.04 6.97 6.75 1prlC13 HIS 46 HE1 -0.00 -0.14 -0.20 -0.04 7.75 7.36 1prlC13 SER 47 H -0.16 0.37 0.20 -0.55 8.46 8.33 1prlC13 SER 47 HA -0.13 0.12 0.55 -0.75 4.49 4.27 1prlC13 SER 47 HB2 -0.11 -0.06 0.13 -0.04 3.95 3.87 1prlC13 SER 47 HB3 -0.08 -0.17 0.15 -0.04 3.93 3.80 1prlC13 LEU 48 H -0.11 0.16 0.24 -0.55 8.37 8.12 1prlC13 LEU 48 HA -0.13 0.25 0.81 -0.75 4.35 4.52 1prlC13 LEU 48 HB2 -0.03 -0.03 0.10 -0.04 1.64 1.64 1prlC13 LEU 48 HB3 -0.01 0.05 0.13 -0.04 1.64 1.78 1prlC13 LEU 48 HG -0.05 -0.04 -0.06 -0.04 1.64 1.45 1prlC13 LEU 48 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 1prlC13 LEU 48 HD23 0.03 0.05 -0.05 -0.04 0.89 0.88 1prlC13 THR 49 H -0.07 -0.05 0.00 -0.55 8.28 7.61 1prlC13 THR 49 HA -0.01 0.14 0.43 -0.75 4.39 4.19 1prlC13 THR 49 HB -0.02 -0.10 0.19 -0.04 4.32 4.35 1prlC13 THR 49 HG23 0.00 0.03 -0.03 -0.04 1.22 1.18 1prlC13 THR 50 H -0.01 0.07 -0.01 -0.55 8.28 7.79 1prlC13 THR 50 HA 0.01 0.21 0.58 -0.75 4.39 4.44 1prlC13 THR 50 HB 0.01 -0.03 0.03 -0.04 4.32 4.29 1prlC13 THR 50 HG23 0.01 -0.01 -0.21 -0.04 1.22 0.96 1prlC13 GLY 51 H -0.03 -0.09 -1.00 -0.55 8.43 6.76 1prlC13 GLY 51 HA2 0.05 0.19 0.21 -0.51 4.01 3.95 1prlC13 GLY 51 HA3 0.16 0.09 0.35 -0.51 4.01 4.10 1prlC13 GLN 52 H -0.14 0.09 0.04 -0.55 8.47 7.91 1prlC13 GLN 52 HA 0.08 0.26 0.89 -0.75 4.36 4.84 1prlC13 GLN 52 HB2 -0.00 -0.16 -0.02 -0.04 2.15 1.93 1prlC13 GLN 52 HB3 0.03 0.12 0.01 -0.04 2.02 2.13 1prlC13 GLN 52 HG2 0.03 0.23 -0.53 -0.04 2.40 2.08 1prlC13 GLN 52 HG3 0.01 -0.09 -0.18 -0.04 2.39 2.09 1prlC13 GLN 52 HE21 0.03 0.08 0.10 -0.04 6.97 7.14 1prlC13 GLN 52 HE22 0.02 0.00 0.03 -0.04 7.69 7.70 1prlC13 THR 53 H 0.05 0.22 0.19 -0.55 8.28 8.18 1prlC13 THR 53 HA 0.09 0.30 1.12 -0.75 4.39 5.15 1prlC13 THR 53 HB 0.02 -0.01 -0.00 -0.04 4.32 4.29 1prlC13 THR 53 HG23 -0.13 -0.02 -0.16 -0.04 1.22 0.87 1prlC13 GLY 54 H -0.04 0.39 0.16 -0.55 8.43 8.39 1prlC13 GLY 54 HA2 -0.16 0.07 0.25 -0.51 4.01 3.66 1prlC13 GLY 54 HA3 0.05 -0.06 0.48 -0.51 4.01 3.97 1prlC13 TYR 55 H -0.34 0.13 -0.01 -0.55 8.29 7.52 1prlC13 TYR 55 HA 0.21 0.11 0.54 -0.75 4.56 4.67 1prlC13 TYR 55 HB2 0.07 -0.08 0.12 -0.04 3.06 3.13 1prlC13 TYR 55 HB3 0.23 0.08 -0.14 -0.04 2.98 3.10 1prlC13 TYR 55 HD2 0.07 -0.03 -0.13 -0.04 7.15 7.02 1prlC13 TYR 55 HE2 0.04 0.02 -0.05 -0.04 6.85 6.81 1prlC13 ILE 56 H 0.30 0.16 0.47 -0.55 8.25 8.63 1prlC13 ILE 56 HA 0.45 0.10 0.67 -0.75 4.18 4.65 1prlC13 ILE 56 HB 0.16 0.05 0.03 -0.04 1.89 2.08 1prlC13 ILE 56 HG12 0.15 -0.08 -0.01 -0.04 1.49 1.51 1prlC13 ILE 56 HG13 0.15 -0.07 -0.02 -0.04 1.21 1.22 1prlC13 ILE 56 HG23 0.25 0.08 0.03 -0.04 0.93 1.25 1prlC13 ILE 56 HD13 0.04 0.02 -0.17 -0.04 0.88 0.72 1prlC13 PRO 57 HA -2.53 0.15 0.47 -0.51 4.44 2.02 1prlC13 PRO 57 HB2 -0.68 -0.07 -0.11 -0.04 2.28 1.38 1prlC13 PRO 57 HB3 -1.67 0.08 0.10 -0.04 2.02 0.48 1prlC13 PRO 57 HG2 -0.81 0.04 0.03 -0.04 2.03 1.25 1prlC13 PRO 57 HG3 -2.37 0.04 0.04 -0.04 2.03 -0.29 1prlC13 PRO 57 HD2 0.25 0.12 0.19 -0.04 3.68 4.19 1prlC13 PRO 57 HD3 -0.61 0.20 0.22 -0.04 3.65 3.43 1prlC13 SER 58 H -1.21 0.43 0.14 -0.55 8.46 7.27 1prlC13 SER 58 HA -1.16 0.16 0.60 -0.75 4.49 3.33 1prlC13 SER 58 HB2 -2.64 0.03 0.02 -0.04 3.95 1.32 1prlC13 SER 58 HB3 -1.25 -0.11 -0.16 -0.04 3.93 2.37 1prlC13 ASN 59 H -0.48 0.07 -0.03 -0.55 8.53 7.54 1prlC13 ASN 59 HA -0.15 0.23 0.64 -0.75 4.76 4.73 1prlC13 ASN 59 HB2 -0.20 -0.05 0.12 -0.04 2.88 2.70 1prlC13 ASN 59 HB3 -0.08 0.02 0.09 -0.04 2.79 2.78 1prlC13 ASN 59 HD21 -0.22 -0.01 0.07 -0.04 7.03 6.83 1prlC13 ASN 59 HD22 -0.15 0.01 0.04 -0.04 7.74 7.60 1prlC13 TYR 60 H -0.04 0.11 -0.89 -0.55 8.29 6.92 1prlC13 TYR 60 HA 0.11 0.21 0.75 -0.75 4.56 4.88 1prlC13 TYR 60 HB2 -0.04 -0.02 -0.12 -0.04 3.06 2.84 1prlC13 TYR 60 HB3 0.36 0.02 0.02 -0.04 2.98 3.35 1prlC13 TYR 60 HD2 -0.04 -0.14 -0.57 -0.04 7.15 6.36 1prlC13 TYR 60 HE2 -0.04 0.02 -0.15 -0.04 6.85 6.65 1prlC13 VAL 61 H 0.06 0.19 -0.04 -0.55 8.24 7.90 1prlC13 VAL 61 HA 0.10 0.05 1.10 -0.75 4.13 4.63 1prlC13 VAL 61 HB 0.01 -0.00 -0.13 -0.04 2.12 1.96 1prlC13 VAL 61 HG13 0.15 0.08 -0.02 -0.04 0.97 1.15 1prlC13 VAL 61 HG23 0.31 0.02 -0.11 -0.04 0.95 1.12 1prlC13 ALA 62 H -0.05 0.36 0.31 -0.55 8.40 8.47 1prlC13 ALA 62 HA -0.14 0.15 0.63 -0.75 4.34 4.23 1prlC13 ALA 62 HB3 -0.08 0.04 -0.08 -0.04 1.41 1.25 1prlC13 PRO 63 HA -1.55 0.02 0.47 -0.51 4.44 2.88 1prlC13 PRO 63 HB2 -0.18 0.05 0.12 -0.04 2.28 2.23 1prlC13 PRO 63 HB3 -0.18 0.02 0.10 -0.04 2.02 1.92 1prlC13 PRO 63 HG2 -0.12 0.05 0.13 -0.04 2.03 2.04 1prlC13 PRO 63 HG3 -0.06 0.03 0.10 -0.04 2.03 2.06 1prlC13 PRO 63 HD2 -0.20 0.14 0.22 -0.04 3.68 3.80 1prlC13 PRO 63 HD3 -0.30 0.14 0.18 -0.04 3.65 3.63 1prlC13 SER 64 H -0.21 0.23 0.32 -0.55 8.46 8.25 1prlC13 SER 64 HA -0.07 0.09 0.29 -0.75 4.49 4.04 1prlC13 SER 64 HB2 -0.06 -0.02 0.03 -0.04 3.95 3.86 1prlC13 SER 64 HB3 -0.11 0.17 -0.33 -0.04 3.93 3.62