============================================================================= 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 11.040 24.162 -7.468 -99.200 -91.000 TYR 6 0.840 8.708 18.688 5.373 -99.200 -91.000 TYR 8 0.840 17.893 14.449 0.520 -99.200 -91.000 PHE 18 1.000 17.307 19.446 0.338 -99.200 -91.000 TRP 34 1.040 13.247 10.610 -4.700 -99.200 -91.000 TRP6 34 1.020 14.829 11.168 -3.087 -99.200 -91.000 TRP 35 1.040 11.392 16.494 -9.068 -99.200 -91.000 TRP6 35 1.020 10.158 18.074 -7.889 -99.200 -91.000 HIS 38 0.900 25.265 22.869 -8.261 -99.200 -91.000 TYR 47 0.840 20.434 12.612 -8.859 -99.200 -91.000 TYR 52 0.840 12.505 15.018 2.756 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prlC14 THR 9 H 0.31 0.01 -0.05 -0.55 8.28 8.00 1prlC14 THR 9 HA 0.13 -0.07 0.20 -0.75 4.39 3.90 1prlC14 THR 9 HB 0.05 0.04 0.03 -0.04 4.32 4.39 1prlC14 THR 9 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.14 1prlC14 PHE 10 H 0.26 0.41 0.25 -0.55 8.34 8.70 1prlC14 PHE 10 HA 0.02 0.06 1.08 -0.75 4.62 5.03 1prlC14 PHE 10 HB2 0.01 -0.03 0.14 -0.04 3.15 3.23 1prlC14 PHE 10 HB3 0.03 0.05 -0.03 -0.04 3.06 3.08 1prlC14 PHE 10 HD2 0.10 -0.12 -0.47 -0.04 7.28 6.75 1prlC14 PHE 10 HE2 0.07 0.06 -0.11 -0.04 7.38 7.36 1prlC14 PHE 10 HZ -0.11 0.04 -0.05 -0.04 7.32 7.16 1prlC14 VAL 11 H -0.00 0.41 0.33 -0.55 8.24 8.42 1prlC14 VAL 11 HA 0.04 0.21 1.02 -0.75 4.13 4.65 1prlC14 VAL 11 HB 0.01 -0.01 -0.01 -0.04 2.12 2.06 1prlC14 VAL 11 HG13 0.02 0.07 -0.01 -0.04 0.97 1.01 1prlC14 VAL 11 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.78 1prlC14 ALA 12 H 0.07 0.49 0.20 -0.55 8.40 8.61 1prlC14 ALA 12 HA 0.20 0.16 0.72 -0.75 4.34 4.66 1prlC14 ALA 12 HB3 0.31 -0.05 0.08 -0.04 1.41 1.70 1prlC14 LEU 13 H 0.24 0.44 0.12 -0.55 8.37 8.63 1prlC14 LEU 13 HA 0.04 0.08 0.54 -0.75 4.35 4.26 1prlC14 LEU 13 HB2 0.32 -0.01 -0.34 -0.04 1.64 1.57 1prlC14 LEU 13 HB3 0.42 0.01 -0.12 -0.04 1.64 1.90 1prlC14 LEU 13 HG 0.11 -0.05 -0.28 -0.04 1.64 1.37 1prlC14 LEU 13 HD13 0.13 0.07 -0.28 -0.04 0.93 0.81 1prlC14 LEU 13 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.79 1prlC14 TYR 14 H 0.31 0.35 0.06 -0.55 8.29 8.46 1prlC14 TYR 14 HA -0.15 0.18 0.89 -0.75 4.56 4.72 1prlC14 TYR 14 HB2 -0.78 -0.06 0.03 -0.04 3.06 2.21 1prlC14 TYR 14 HB3 -0.70 0.00 -0.06 -0.04 2.98 2.18 1prlC14 TYR 14 HD2 -0.14 -0.14 -0.24 -0.04 7.15 6.59 1prlC14 TYR 14 HE2 -0.04 -0.02 -0.05 -0.04 6.85 6.70 1prlC14 ASP 15 H -0.14 0.14 0.07 -0.55 8.40 7.93 1prlC14 ASP 15 HA -0.08 0.11 0.43 -0.75 4.63 4.33 1prlC14 ASP 15 HB2 -0.08 0.03 -0.02 -0.04 2.71 2.59 1prlC14 ASP 15 HB3 -0.07 -0.07 0.14 -0.04 2.70 2.67 1prlC14 TYR 16 H -0.53 0.58 0.39 -0.55 8.29 8.18 1prlC14 TYR 16 HA 0.12 0.00 0.44 -0.75 4.56 4.36 1prlC14 TYR 16 HB2 -0.79 0.09 0.20 -0.04 3.06 2.51 1prlC14 TYR 16 HB3 -2.30 -0.14 0.35 -0.04 2.98 0.85 1prlC14 TYR 16 HD2 -0.03 -0.02 0.11 -0.04 7.15 7.17 1prlC14 TYR 16 HE2 0.25 0.05 -0.09 -0.04 6.85 7.01 1prlC14 GLU 17 H -0.19 0.22 0.14 -0.55 8.60 8.22 1prlC14 GLU 17 HA -0.23 0.11 0.65 -0.75 4.29 4.07 1prlC14 GLU 17 HB2 -0.11 0.03 0.14 -0.04 2.09 2.11 1prlC14 GLU 17 HB3 -0.12 0.01 0.08 -0.04 1.99 1.91 1prlC14 GLU 17 HG2 -0.10 -0.01 -0.18 -0.04 2.34 2.01 1prlC14 GLU 17 HG3 -0.07 -0.00 -0.04 -0.04 2.34 2.19 1prlC14 SER 18 H -0.46 0.24 -0.19 -0.55 8.46 7.51 1prlC14 SER 18 HA -0.43 -0.08 0.24 -0.75 4.49 3.47 1prlC14 SER 18 HB2 0.02 0.13 0.06 -0.04 3.95 4.12 1prlC14 SER 18 HB3 0.22 -0.01 -0.39 -0.04 3.93 3.70 1prlC14 ARG 19 H -0.11 0.06 0.25 -0.55 8.46 8.10 1prlC14 ARG 19 HA -0.05 0.13 0.54 -0.75 4.34 4.21 1prlC14 ARG 19 HB2 -0.02 -0.07 0.15 -0.04 1.90 1.92 1prlC14 ARG 19 HB3 -0.02 -0.04 0.18 -0.04 1.80 1.89 1prlC14 ARG 19 HG2 -0.07 0.20 0.03 -0.04 1.67 1.79 1prlC14 ARG 19 HG3 -0.02 -0.05 0.08 -0.04 1.67 1.63 1prlC14 ARG 19 HD2 -0.02 -0.00 0.08 -0.04 3.22 3.24 1prlC14 ARG 19 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 1prlC14 THR 20 H 0.00 0.03 -0.60 -0.55 8.28 7.17 1prlC14 THR 20 HA -0.00 0.24 0.89 -0.75 4.39 4.76 1prlC14 THR 20 HB -0.02 0.08 -0.04 -0.04 4.32 4.31 1prlC14 THR 20 HG23 0.05 -0.04 0.01 -0.04 1.22 1.20 1prlC14 GLU 21 H 0.00 0.16 0.05 -0.55 8.60 8.27 1prlC14 GLU 21 HA 0.01 0.20 0.52 -0.75 4.29 4.27 1prlC14 GLU 21 HB2 0.01 0.03 0.21 -0.04 2.09 2.29 1prlC14 GLU 21 HB3 0.00 0.03 0.08 -0.04 1.99 2.06 1prlC14 GLU 21 HG2 0.01 -0.07 0.01 -0.04 2.34 2.24 1prlC14 GLU 21 HG3 0.01 0.02 0.06 -0.04 2.34 2.38 1prlC14 THR 22 H 0.04 0.29 -0.85 -0.55 8.28 7.21 1prlC14 THR 22 HA 0.03 0.18 0.72 -0.75 4.39 4.57 1prlC14 THR 22 HB 0.08 -0.18 0.07 -0.04 4.32 4.24 1prlC14 THR 22 HG23 0.05 -0.00 -0.04 -0.04 1.22 1.19 1prlC14 ASP 23 H 0.12 0.01 0.06 -0.55 8.40 8.04 1prlC14 ASP 23 HA 0.10 -0.12 0.47 -0.75 4.63 4.32 1prlC14 ASP 23 HB2 0.40 -0.06 0.06 -0.04 2.71 3.07 1prlC14 ASP 23 HB3 0.41 0.17 0.02 -0.04 2.70 3.27 1prlC14 LEU 24 H 0.17 -0.06 0.21 -0.55 8.37 8.13 1prlC14 LEU 24 HA 0.12 0.18 0.64 -0.75 4.35 4.53 1prlC14 LEU 24 HB2 0.11 -0.02 0.03 -0.04 1.64 1.72 1prlC14 LEU 24 HB3 0.13 0.03 0.01 -0.04 1.64 1.76 1prlC14 LEU 24 HG 0.05 0.00 0.03 -0.04 1.64 1.69 1prlC14 LEU 24 HD13 0.02 0.08 0.03 -0.04 0.93 1.01 1prlC14 LEU 24 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.81 1prlC14 SER 25 H 0.11 0.15 0.17 -0.55 8.46 8.35 1prlC14 SER 25 HA 0.17 0.16 0.91 -0.75 4.49 4.98 1prlC14 SER 25 HB2 -0.01 -0.02 -0.01 -0.04 3.95 3.87 1prlC14 SER 25 HB3 -0.13 -0.14 0.27 -0.04 3.93 3.89 1prlC14 PHE 26 H -0.28 0.34 0.24 -0.55 8.34 8.08 1prlC14 PHE 26 HA 0.08 0.10 0.91 -0.75 4.62 4.96 1prlC14 PHE 26 HB2 0.08 0.04 -0.03 -0.04 3.15 3.21 1prlC14 PHE 26 HB3 0.09 -0.01 -0.17 -0.04 3.06 2.93 1prlC14 PHE 26 HD2 0.14 0.10 -0.11 -0.04 7.28 7.37 1prlC14 PHE 26 HE2 -0.14 0.09 0.12 -0.04 7.38 7.40 1prlC14 PHE 26 HZ 0.00 0.01 0.03 -0.04 7.32 7.32 1prlC14 LYS 27 H 0.12 0.11 0.06 -0.55 8.42 8.15 1prlC14 LYS 27 HA -0.01 -0.01 0.41 -0.75 4.32 3.95 1prlC14 LYS 27 HB2 0.05 -0.01 0.09 -0.04 1.87 1.95 1prlC14 LYS 27 HB3 0.03 0.12 0.09 -0.04 1.79 1.98 1prlC14 LYS 27 HG2 -0.01 0.03 0.03 -0.04 1.46 1.48 1prlC14 LYS 27 HG3 -0.02 -0.02 -0.03 -0.04 1.46 1.36 1prlC14 LYS 27 HD2 0.00 0.00 -0.08 -0.04 1.69 1.58 1prlC14 LYS 27 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 1prlC14 LYS 27 HE2 0.00 0.02 -0.00 -0.04 2.99 2.96 1prlC14 LYS 27 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.92 1prlC14 LYS 28 H 0.01 0.05 0.09 -0.55 8.42 8.01 1prlC14 LYS 28 HA 0.11 0.17 0.40 -0.75 4.32 4.25 1prlC14 LYS 28 HB2 -0.05 -0.10 -0.17 -0.04 1.87 1.50 1prlC14 LYS 28 HB3 -0.04 -0.05 0.01 -0.04 1.79 1.67 1prlC14 LYS 28 HG2 0.01 0.08 0.16 -0.04 1.46 1.67 1prlC14 LYS 28 HG3 -0.09 0.20 -0.11 -0.04 1.46 1.42 1prlC14 LYS 28 HD2 -0.03 -0.05 -0.24 -0.04 1.69 1.33 1prlC14 LYS 28 HD3 -0.05 0.00 -0.01 -0.04 1.68 1.58 1prlC14 LYS 28 HE2 -0.16 0.10 0.02 -0.04 2.99 2.91 1prlC14 LYS 28 HE3 -0.08 -0.08 -0.02 -0.04 2.99 2.76 1prlC14 GLY 29 H 0.05 0.36 0.16 -0.55 8.43 8.46 1prlC14 GLY 29 HA2 0.02 0.01 0.38 -0.51 4.01 3.90 1prlC14 GLY 29 HA3 0.02 0.16 0.79 -0.51 4.01 4.47 1prlC14 GLU 30 H 0.08 0.18 -0.56 -0.55 8.60 7.75 1prlC14 GLU 30 HA 0.04 0.11 0.43 -0.75 4.29 4.11 1prlC14 GLU 30 HB2 0.08 -0.01 -0.01 -0.04 2.09 2.10 1prlC14 GLU 30 HB3 0.11 0.03 -0.08 -0.04 1.99 2.01 1prlC14 GLU 30 HG2 0.04 0.01 -0.11 -0.04 2.34 2.23 1prlC14 GLU 30 HG3 0.04 0.05 0.12 -0.04 2.34 2.52 1prlC14 ARG 31 H 0.03 0.22 0.16 -0.55 8.46 8.32 1prlC14 ARG 31 HA 0.03 0.13 1.07 -0.75 4.34 4.82 1prlC14 ARG 31 HB2 0.03 0.01 0.12 -0.04 1.90 2.02 1prlC14 ARG 31 HB3 0.04 0.05 -0.03 -0.04 1.80 1.81 1prlC14 ARG 31 HG2 0.02 -0.02 -0.10 -0.04 1.67 1.53 1prlC14 ARG 31 HG3 0.03 0.09 -0.61 -0.04 1.67 1.14 1prlC14 ARG 31 HD2 0.02 0.08 -0.02 -0.04 3.22 3.26 1prlC14 ARG 31 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22 1prlC14 LEU 32 H -0.00 0.36 0.13 -0.55 8.37 8.31 1prlC14 LEU 32 HA -0.01 0.05 0.75 -0.75 4.35 4.38 1prlC14 LEU 32 HB2 -0.20 0.06 -0.08 -0.04 1.64 1.38 1prlC14 LEU 32 HB3 -0.11 -0.08 -0.23 -0.04 1.64 1.17 1prlC14 LEU 32 HG -0.07 -0.08 -0.11 -0.04 1.64 1.33 1prlC14 LEU 32 HD13 -0.22 0.01 -0.25 -0.04 0.93 0.43 1prlC14 LEU 32 HD23 -0.19 0.02 -0.17 -0.04 0.89 0.51 1prlC14 GLN 33 H 0.02 0.07 -0.30 -0.55 8.47 7.71 1prlC14 GLN 33 HA 0.04 -0.00 0.97 -0.75 4.36 4.62 1prlC14 GLN 33 HB2 0.03 0.39 0.43 -0.04 2.15 2.96 1prlC14 GLN 33 HB3 0.01 0.06 0.16 -0.04 2.02 2.21 1prlC14 GLN 33 HG2 0.04 0.03 0.02 -0.04 2.40 2.45 1prlC14 GLN 33 HG3 0.04 0.02 0.01 -0.04 2.39 2.43 1prlC14 GLN 33 HE21 0.04 -0.01 -0.35 -0.04 6.97 6.61 1prlC14 GLN 33 HE22 0.03 0.19 -0.90 -0.04 7.69 6.98 1prlC14 ILE 34 H -0.15 0.13 0.04 -0.55 8.25 7.73 1prlC14 ILE 34 HA -0.11 0.01 0.29 -0.75 4.18 3.62 1prlC14 ILE 34 HB -0.65 0.01 -0.08 -0.04 1.89 1.13 1prlC14 ILE 34 HG12 -0.85 -0.04 0.02 -0.04 1.49 0.58 1prlC14 ILE 34 HG13 -1.65 0.06 -0.09 -0.04 1.21 -0.51 1prlC14 ILE 34 HG23 -0.34 0.00 -0.04 -0.04 0.93 0.51 1prlC14 ILE 34 HD13 -0.00 0.01 -0.18 -0.04 0.88 0.67 1prlC14 VAL 35 H -0.07 0.18 0.33 -0.55 8.24 8.13 1prlC14 VAL 35 HA -0.06 0.24 0.97 -0.75 4.13 4.53 1prlC14 VAL 35 HB 0.04 -0.02 0.14 -0.04 2.12 2.24 1prlC14 VAL 35 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.82 1prlC14 VAL 35 HG23 0.02 0.01 -0.20 -0.04 0.95 0.75 1prlC14 ASN 36 H -0.08 0.11 0.24 -0.55 8.53 8.26 1prlC14 ASN 36 HA -0.21 0.10 0.31 -0.75 4.76 4.22 1prlC14 ASN 36 HB2 -0.05 0.28 -0.32 -0.04 2.88 2.75 1prlC14 ASN 36 HB3 -0.04 -0.04 0.05 -0.04 2.79 2.72 1prlC14 ASN 36 HD21 -0.04 -0.01 0.12 -0.04 7.03 7.06 1prlC14 ASN 36 HD22 -0.05 0.08 0.09 -0.04 7.74 7.81 1prlC14 ASN 37 H -0.10 0.18 0.16 -0.55 8.53 8.23 1prlC14 ASN 37 HA 0.00 -0.03 0.36 -0.75 4.76 4.34 1prlC14 ASN 37 HB2 0.26 0.21 0.33 -0.04 2.88 3.64 1prlC14 ASN 37 HB3 0.34 0.06 0.18 -0.04 2.79 3.33 1prlC14 ASN 37 HD21 0.21 0.20 0.06 -0.04 7.03 7.47 1prlC14 ASN 37 HD22 0.14 -0.01 -0.06 -0.04 7.74 7.77 1prlC14 THR 38 H -0.29 0.01 -0.15 -0.55 8.28 7.30 1prlC14 THR 38 HA -0.89 0.13 0.21 -0.75 4.39 3.08 1prlC14 THR 38 HB -0.33 -0.04 0.02 -0.04 4.32 3.94 1prlC14 THR 38 HG23 -0.11 -0.04 -0.11 -0.04 1.22 0.92 1prlC14 GLU 39 H -0.04 -0.23 -0.73 -0.55 8.60 7.04 1prlC14 GLU 39 HA 0.06 0.16 0.67 -0.75 4.29 4.43 1prlC14 GLU 39 HB2 0.02 -0.14 0.09 -0.04 2.09 2.02 1prlC14 GLU 39 HB3 0.05 0.02 -0.03 -0.04 1.99 1.99 1prlC14 GLU 39 HG2 0.02 0.02 -0.01 -0.04 2.34 2.33 1prlC14 GLU 39 HG3 0.01 0.07 -0.09 -0.04 2.34 2.28 1prlC14 GLY 40 H 0.12 -0.14 0.01 -0.55 8.43 7.89 1prlC14 GLY 40 HA2 0.13 0.01 0.33 -0.51 4.01 3.97 1prlC14 GLY 40 HA3 0.18 -0.03 0.36 -0.51 4.01 4.01 1prlC14 ASP 41 H 0.15 -0.01 0.19 -0.55 8.40 8.19 1prlC14 ASP 41 HA -0.00 0.29 0.77 -0.75 4.63 4.93 1prlC14 ASP 41 HB2 0.08 -0.01 0.12 -0.04 2.71 2.87 1prlC14 ASP 41 HB3 0.12 -0.05 0.03 -0.04 2.70 2.75 1prlC14 TRP 42 H 0.23 -0.03 0.09 -0.55 7.97 7.71 1prlC14 TRP 42 HA -0.48 0.03 0.84 -0.75 4.62 4.26 1prlC14 TRP 42 HB2 -0.15 -0.06 0.10 -0.04 3.23 3.09 1prlC14 TRP 42 HB3 -0.16 0.08 -0.13 -0.04 3.23 2.97 1prlC14 TRP 42 HD1 -0.14 -0.08 -0.06 -0.04 7.22 6.90 1prlC14 TRP 42 HE1 -0.13 0.03 -0.03 -0.04 10.20 10.03 1prlC14 TRP 42 HE3 -0.10 0.07 -0.29 -0.04 7.59 7.23 1prlC14 TRP 42 HZ2 -0.10 0.01 -0.01 -0.04 7.44 7.31 1prlC14 TRP 42 HZ3 -0.06 0.23 0.03 -0.04 7.13 7.29 1prlC14 TRP 42 HH2 0.21 -0.01 -0.00 -0.04 7.19 7.34 1prlC14 TRP 43 H -0.25 0.45 0.14 -0.55 7.97 7.76 1prlC14 TRP 43 HA 0.04 0.13 0.87 -0.75 4.62 4.90 1prlC14 TRP 43 HB2 -0.09 -0.01 -0.10 -0.04 3.23 2.99 1prlC14 TRP 43 HB3 -0.07 0.11 0.12 -0.04 3.23 3.34 1prlC14 TRP 43 HD1 0.01 0.04 -0.57 -0.04 7.22 6.65 1prlC14 TRP 43 HE1 -0.01 0.45 -0.41 -0.04 10.20 10.19 1prlC14 TRP 43 HE3 -0.14 -0.07 -0.15 -0.04 7.59 7.19 1prlC14 TRP 43 HZ2 0.01 0.09 -0.03 -0.04 7.44 7.47 1prlC14 TRP 43 HZ3 0.23 -0.03 -0.10 -0.04 7.13 7.19 1prlC14 TRP 43 HH2 0.10 0.02 -0.01 -0.04 7.19 7.26 1prlC14 LEU 44 H 0.27 0.14 0.12 -0.55 8.37 8.35 1prlC14 LEU 44 HA 0.32 0.10 0.78 -0.75 4.35 4.80 1prlC14 LEU 44 HB2 0.63 0.02 -0.04 -0.04 1.64 2.20 1prlC14 LEU 44 HB3 0.21 -0.02 0.06 -0.04 1.64 1.84 1prlC14 LEU 44 HG 0.03 -0.09 -0.13 -0.04 1.64 1.40 1prlC14 LEU 44 HD13 -0.31 0.00 -0.10 -0.04 0.93 0.48 1prlC14 LEU 44 HD23 0.07 0.01 -0.29 -0.04 0.89 0.64 1prlC14 ALA 45 H 0.06 0.38 0.18 -0.55 8.40 8.47 1prlC14 ALA 45 HA 0.01 0.25 0.77 -0.75 4.34 4.60 1prlC14 ALA 45 HB3 -0.07 0.00 -0.28 -0.04 1.41 1.02 1prlC14 HIS 46 H 0.05 0.73 0.02 -0.55 8.41 8.66 1prlC14 HIS 46 HA -0.01 0.11 0.56 -0.75 4.63 4.53 1prlC14 HIS 46 HB2 -0.02 -0.03 -0.33 -0.04 3.26 2.84 1prlC14 HIS 46 HB3 -0.01 0.11 -0.08 -0.04 3.20 3.17 1prlC14 HIS 46 HD2 -0.00 0.09 -0.12 -0.04 6.97 6.89 1prlC14 HIS 46 HE1 -0.00 0.19 -0.68 -0.04 7.75 7.21 1prlC14 SER 47 H 0.14 0.12 0.08 -0.55 8.46 8.26 1prlC14 SER 47 HA 0.17 0.12 0.26 -0.75 4.49 4.28 1prlC14 SER 47 HB2 0.06 -0.30 0.12 -0.04 3.95 3.79 1prlC14 SER 47 HB3 0.05 0.06 0.08 -0.04 3.93 4.09 1prlC14 LEU 48 H 0.01 -0.09 0.02 -0.55 8.37 7.75 1prlC14 LEU 48 HA 0.01 0.41 0.40 -0.75 4.35 4.41 1prlC14 LEU 48 HB2 0.01 0.03 -0.01 -0.04 1.64 1.63 1prlC14 LEU 48 HB3 -0.02 0.04 0.02 -0.04 1.64 1.64 1prlC14 LEU 48 HG -0.04 -0.17 -0.19 -0.04 1.64 1.20 1prlC14 LEU 48 HD13 -0.07 -0.02 0.02 -0.04 0.93 0.82 1prlC14 LEU 48 HD23 -0.22 0.01 0.08 -0.04 0.89 0.72 1prlC14 THR 49 H 0.02 -0.15 -0.27 -0.55 8.28 7.32 1prlC14 THR 49 HA 0.03 0.23 0.73 -0.75 4.39 4.62 1prlC14 THR 49 HB 0.02 -0.05 0.04 -0.04 4.32 4.30 1prlC14 THR 49 HG23 0.02 0.02 0.08 -0.04 1.22 1.31 1prlC14 THR 50 H 0.02 0.01 0.06 -0.55 8.28 7.82 1prlC14 THR 50 HA 0.04 0.22 0.65 -0.75 4.39 4.54 1prlC14 THR 50 HB 0.04 0.06 0.14 -0.04 4.32 4.52 1prlC14 THR 50 HG23 0.02 0.02 0.01 -0.04 1.22 1.23 1prlC14 GLY 51 H 0.05 0.13 -0.01 -0.55 8.43 8.06 1prlC14 GLY 51 HA2 0.64 0.12 0.57 -0.51 4.01 4.84 1prlC14 GLY 51 HA3 0.18 0.07 0.34 -0.51 4.01 4.09 1prlC14 GLN 52 H -0.42 0.09 -0.02 -0.55 8.47 7.57 1prlC14 GLN 52 HA -0.03 0.19 0.94 -0.75 4.36 4.71 1prlC14 GLN 52 HB2 -0.10 -0.13 0.08 -0.04 2.15 1.97 1prlC14 GLN 52 HB3 -0.07 0.14 0.02 -0.04 2.02 2.06 1prlC14 GLN 52 HG2 -0.00 0.08 0.07 -0.04 2.40 2.51 1prlC14 GLN 52 HG3 0.00 -0.06 -0.38 -0.04 2.39 1.91 1prlC14 GLN 52 HE21 0.01 0.06 0.02 -0.04 6.97 7.01 1prlC14 GLN 52 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 1prlC14 THR 53 H -0.00 0.14 0.12 -0.55 8.28 7.99 1prlC14 THR 53 HA -0.15 0.28 0.76 -0.75 4.39 4.52 1prlC14 THR 53 HB 0.17 -0.00 0.07 -0.04 4.32 4.52 1prlC14 THR 53 HG23 -0.10 -0.04 -0.20 -0.04 1.22 0.84 1prlC14 GLY 54 H -0.04 0.28 0.19 -0.55 8.43 8.31 1prlC14 GLY 54 HA2 -0.07 0.04 0.53 -0.51 4.01 3.99 1prlC14 GLY 54 HA3 0.06 0.07 0.36 -0.51 4.01 3.98 1prlC14 TYR 55 H -0.13 0.13 0.10 -0.55 8.29 7.84 1prlC14 TYR 55 HA 0.13 0.06 0.43 -0.75 4.56 4.42 1prlC14 TYR 55 HB2 0.15 -0.07 0.18 -0.04 3.06 3.29 1prlC14 TYR 55 HB3 0.26 0.05 -0.04 -0.04 2.98 3.21 1prlC14 TYR 55 HD2 0.07 -0.01 -0.11 -0.04 7.15 7.06 1prlC14 TYR 55 HE2 0.04 0.01 -0.06 -0.04 6.85 6.80 1prlC14 ILE 56 H 0.11 0.14 0.58 -0.55 8.25 8.53 1prlC14 ILE 56 HA -0.35 0.09 0.64 -0.75 4.18 3.81 1prlC14 ILE 56 HB -0.16 0.05 0.00 -0.04 1.89 1.74 1prlC14 ILE 56 HG12 -0.17 -0.11 -0.12 -0.04 1.49 1.05 1prlC14 ILE 56 HG13 0.00 0.06 0.06 -0.04 1.21 1.29 1prlC14 ILE 56 HG23 -0.25 -0.02 -0.02 -0.04 0.93 0.60 1prlC14 ILE 56 HD13 -0.08 0.03 -0.38 -0.04 0.88 0.41 1prlC14 PRO 57 HA -1.85 0.03 0.45 -0.51 4.44 2.57 1prlC14 PRO 57 HB2 -1.07 -0.14 -0.00 -0.04 2.28 1.02 1prlC14 PRO 57 HB3 -2.03 0.06 0.11 -0.04 2.02 0.12 1prlC14 PRO 57 HG2 -0.68 0.03 0.08 -0.04 2.03 1.42 1prlC14 PRO 57 HG3 -0.56 0.06 0.07 -0.04 2.03 1.56 1prlC14 PRO 57 HD2 -0.49 0.11 0.23 -0.04 3.68 3.49 1prlC14 PRO 57 HD3 -1.51 0.26 0.27 -0.04 3.65 2.63 1prlC14 SER 58 H -1.21 0.31 0.31 -0.55 8.46 7.32 1prlC14 SER 58 HA -1.10 0.09 0.46 -0.75 4.49 3.18 1prlC14 SER 58 HB2 -1.64 -0.01 0.09 -0.04 3.95 2.35 1prlC14 SER 58 HB3 -2.64 0.21 0.18 -0.04 3.93 1.64 1prlC14 ASN 59 H -0.59 0.02 -0.10 -0.55 8.53 7.31 1prlC14 ASN 59 HA -0.14 0.20 0.54 -0.75 4.76 4.61 1prlC14 ASN 59 HB2 -0.14 0.03 0.07 -0.04 2.88 2.80 1prlC14 ASN 59 HB3 -0.20 0.02 0.09 -0.04 2.79 2.66 1prlC14 ASN 59 HD21 -0.24 0.04 0.02 -0.04 7.03 6.80 1prlC14 ASN 59 HD22 -0.45 -0.02 -0.00 -0.04 7.74 7.23 1prlC14 TYR 60 H -0.14 0.14 -0.67 -0.55 8.29 7.08 1prlC14 TYR 60 HA 0.06 0.13 0.70 -0.75 4.56 4.70 1prlC14 TYR 60 HB2 0.02 0.08 0.07 -0.04 3.06 3.19 1prlC14 TYR 60 HB3 0.26 0.08 0.22 -0.04 2.98 3.51 1prlC14 TYR 60 HD2 -0.02 -0.02 -0.48 -0.04 7.15 6.59 1prlC14 TYR 60 HE2 -0.07 -0.02 -0.08 -0.04 6.85 6.64 1prlC14 VAL 61 H 0.09 0.41 -0.51 -0.55 8.24 7.68 1prlC14 VAL 61 HA 0.19 -0.05 0.82 -0.75 4.13 4.33 1prlC14 VAL 61 HB 0.09 0.00 -0.09 -0.04 2.12 2.09 1prlC14 VAL 61 HG13 0.09 0.05 -0.12 -0.04 0.97 0.95 1prlC14 VAL 61 HG23 0.40 0.03 -0.11 -0.04 0.95 1.23 1prlC14 ALA 62 H 0.09 0.38 0.27 -0.55 8.40 8.60 1prlC14 ALA 62 HA 0.06 0.24 0.82 -0.75 4.34 4.70 1prlC14 ALA 62 HB3 0.01 0.00 -0.09 -0.04 1.41 1.28 1prlC14 PRO 63 HA -2.04 0.00 0.45 -0.51 4.44 2.34 1prlC14 PRO 63 HB2 -0.22 0.05 0.15 -0.04 2.28 2.21 1prlC14 PRO 63 HB3 -0.34 0.01 0.09 -0.04 2.02 1.74 1prlC14 PRO 63 HG2 -0.05 0.04 0.13 -0.04 2.03 2.11 1prlC14 PRO 63 HG3 0.06 0.05 0.09 -0.04 2.03 2.19 1prlC14 PRO 63 HD2 -0.04 0.12 0.21 -0.04 3.68 3.93 1prlC14 PRO 63 HD3 0.09 0.20 0.18 -0.04 3.65 4.08 1prlC14 SER 64 H -0.52 0.21 0.40 -0.55 8.46 8.00 1prlC14 SER 64 HA -0.13 0.08 0.31 -0.75 4.49 4.00 1prlC14 SER 64 HB2 -0.12 -0.00 -0.62 -0.04 3.95 3.17 1prlC14 SER 64 HB3 -0.07 -0.03 -0.02 -0.04 3.93 3.76