============================================================================= 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 11.385 24.202 -7.014 -99.200 -91.000 TYR 6 0.840 7.812 18.353 4.883 -99.200 -91.000 TYR 8 0.840 17.828 14.554 1.286 -99.200 -91.000 PHE 18 1.000 16.755 19.737 0.809 -99.200 -91.000 TRP 34 1.040 14.147 10.672 -4.815 -99.200 -91.000 TRP6 34 1.020 15.342 12.001 -3.327 -99.200 -91.000 TRP 35 1.040 11.477 16.806 -9.170 -99.200 -91.000 TRP6 35 1.020 10.243 18.323 -7.910 -99.200 -91.000 HIS 38 0.900 24.115 24.983 -9.451 -99.200 -91.000 TYR 47 0.840 20.793 12.776 -8.711 -99.200 -91.000 TYR 52 0.840 12.025 14.993 3.006 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prlC12 THR 9 H 0.05 -0.06 0.20 -0.55 8.28 7.92 1prlC12 THR 9 HA 0.07 -0.00 0.09 -0.75 4.39 3.80 1prlC12 THR 9 HB 0.10 -0.08 0.16 -0.04 4.32 4.45 1prlC12 THR 9 HG23 0.05 0.00 0.01 -0.04 1.22 1.23 1prlC12 PHE 10 H 0.21 0.34 0.23 -0.55 8.34 8.56 1prlC12 PHE 10 HA 0.01 0.11 0.67 -0.75 4.62 4.65 1prlC12 PHE 10 HB2 -0.00 0.08 0.03 -0.04 3.15 3.21 1prlC12 PHE 10 HB3 0.02 0.06 -0.05 -0.04 3.06 3.05 1prlC12 PHE 10 HD2 0.10 -0.01 -0.30 -0.04 7.28 7.03 1prlC12 PHE 10 HE2 0.01 0.02 -0.09 -0.04 7.38 7.28 1prlC12 PHE 10 HZ -0.16 0.01 -0.05 -0.04 7.32 7.08 1prlC12 VAL 11 H -0.01 0.39 0.26 -0.55 8.24 8.34 1prlC12 VAL 11 HA 0.06 0.26 0.94 -0.75 4.13 4.63 1prlC12 VAL 11 HB 0.02 -0.02 -0.10 -0.04 2.12 1.97 1prlC12 VAL 11 HG13 0.04 -0.04 -0.05 -0.04 0.97 0.89 1prlC12 VAL 11 HG23 0.00 0.04 -0.16 -0.04 0.95 0.79 1prlC12 ALA 12 H 0.10 0.31 0.14 -0.55 8.40 8.40 1prlC12 ALA 12 HA 0.28 0.25 0.79 -0.75 4.34 4.90 1prlC12 ALA 12 HB3 0.39 -0.07 -0.05 -0.04 1.41 1.64 1prlC12 LEU 13 H 0.26 0.38 -0.06 -0.55 8.37 8.40 1prlC12 LEU 13 HA 0.06 0.06 0.47 -0.75 4.35 4.18 1prlC12 LEU 13 HB2 0.37 -0.01 -0.28 -0.04 1.64 1.68 1prlC12 LEU 13 HB3 0.38 0.01 -0.10 -0.04 1.64 1.89 1prlC12 LEU 13 HG 0.10 -0.04 -0.29 -0.04 1.64 1.37 1prlC12 LEU 13 HD13 0.10 0.04 -0.30 -0.04 0.93 0.74 1prlC12 LEU 13 HD23 0.04 0.00 -0.09 -0.04 0.89 0.81 1prlC12 TYR 14 H 0.41 0.31 0.03 -0.55 8.29 8.49 1prlC12 TYR 14 HA -0.12 0.17 0.94 -0.75 4.56 4.79 1prlC12 TYR 14 HB2 -0.45 -0.09 0.06 -0.04 3.06 2.54 1prlC12 TYR 14 HB3 -0.75 0.03 0.05 -0.04 2.98 2.27 1prlC12 TYR 14 HD2 -0.07 -0.16 -0.19 -0.04 7.15 6.69 1prlC12 TYR 14 HE2 -0.00 -0.03 -0.05 -0.04 6.85 6.73 1prlC12 ASP 15 H -0.16 0.12 0.16 -0.55 8.40 7.97 1prlC12 ASP 15 HA -0.08 -0.05 0.60 -0.75 4.63 4.34 1prlC12 ASP 15 HB2 -0.10 0.02 0.13 -0.04 2.71 2.71 1prlC12 ASP 15 HB3 -0.07 0.02 0.04 -0.04 2.70 2.65 1prlC12 TYR 16 H -0.22 0.35 0.14 -0.55 8.29 8.01 1prlC12 TYR 16 HA -0.02 0.14 0.93 -0.75 4.56 4.85 1prlC12 TYR 16 HB2 -0.58 0.06 0.02 -0.04 3.06 2.53 1prlC12 TYR 16 HB3 -1.30 -0.05 0.36 -0.04 2.98 1.95 1prlC12 TYR 16 HD2 0.19 0.03 0.08 -0.04 7.15 7.41 1prlC12 TYR 16 HE2 0.29 0.05 -0.03 -0.04 6.85 7.13 1prlC12 GLU 17 H 0.06 0.21 -0.07 -0.55 8.60 8.25 1prlC12 GLU 17 HA -0.20 0.16 0.84 -0.75 4.29 4.34 1prlC12 GLU 17 HB2 -0.05 -0.07 -0.03 -0.04 2.09 1.90 1prlC12 GLU 17 HB3 -0.03 -0.00 0.17 -0.04 1.99 2.09 1prlC12 GLU 17 HG2 -0.06 0.15 -0.01 -0.04 2.34 2.37 1prlC12 GLU 17 HG3 -0.07 -0.02 0.01 -0.04 2.34 2.22 1prlC12 SER 18 H -0.80 0.19 -0.24 -0.55 8.46 7.06 1prlC12 SER 18 HA -0.10 -0.08 0.32 -0.75 4.49 3.87 1prlC12 SER 18 HB2 -0.11 0.21 0.00 -0.04 3.95 4.01 1prlC12 SER 18 HB3 -0.22 -0.07 0.06 -0.04 3.93 3.66 1prlC12 ARG 19 H -0.01 0.00 0.20 -0.55 8.46 8.10 1prlC12 ARG 19 HA -0.03 0.18 0.70 -0.75 4.34 4.44 1prlC12 ARG 19 HB2 -0.01 -0.05 0.05 -0.04 1.90 1.85 1prlC12 ARG 19 HB3 -0.01 0.00 0.10 -0.04 1.80 1.85 1prlC12 ARG 19 HG2 0.01 0.13 -0.00 -0.04 1.67 1.76 1prlC12 ARG 19 HG3 0.02 -0.06 0.12 -0.04 1.67 1.71 1prlC12 ARG 19 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 1prlC12 ARG 19 HD3 0.03 -0.01 0.02 -0.04 3.22 3.21 1prlC12 THR 20 H -0.02 -0.04 0.05 -0.55 8.28 7.72 1prlC12 THR 20 HA -0.01 0.22 0.82 -0.75 4.39 4.66 1prlC12 THR 20 HB -0.02 0.02 -0.04 -0.04 4.32 4.25 1prlC12 THR 20 HG23 -0.02 0.02 -0.17 -0.04 1.22 1.00 1prlC12 GLU 21 H -0.00 0.05 0.04 -0.55 8.60 8.15 1prlC12 GLU 21 HA 0.00 0.17 0.35 -0.75 4.29 4.05 1prlC12 GLU 21 HB2 0.01 -0.05 0.19 -0.04 2.09 2.20 1prlC12 GLU 21 HB3 0.02 0.02 0.14 -0.04 1.99 2.13 1prlC12 GLU 21 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 1prlC12 GLU 21 HG3 0.01 0.05 -0.00 -0.04 2.34 2.35 1prlC12 THR 22 H 0.03 0.05 0.04 -0.55 8.28 7.86 1prlC12 THR 22 HA 0.11 -0.01 0.34 -0.75 4.39 4.08 1prlC12 THR 22 HB 0.07 -0.00 0.12 -0.04 4.32 4.47 1prlC12 THR 22 HG23 0.04 0.00 0.02 -0.04 1.22 1.24 1prlC12 ASP 23 H 0.09 -0.00 0.23 -0.55 8.40 8.17 1prlC12 ASP 23 HA 0.28 -0.26 0.52 -0.75 4.63 4.41 1prlC12 ASP 23 HB2 0.28 -0.06 0.14 -0.04 2.71 3.03 1prlC12 ASP 23 HB3 0.60 0.35 0.16 -0.04 2.70 3.77 1prlC12 LEU 24 H 0.26 -0.10 -0.00 -0.55 8.37 7.98 1prlC12 LEU 24 HA 0.10 0.07 0.43 -0.75 4.35 4.20 1prlC12 LEU 24 HB2 0.20 0.00 0.03 -0.04 1.64 1.82 1prlC12 LEU 24 HB3 0.19 0.03 -0.11 -0.04 1.64 1.71 1prlC12 LEU 24 HG 0.06 0.19 -0.18 -0.04 1.64 1.67 1prlC12 LEU 24 HD13 0.03 -0.06 -0.21 -0.04 0.93 0.64 1prlC12 LEU 24 HD23 0.05 -0.04 -0.01 -0.04 0.89 0.85 1prlC12 SER 25 H 0.06 0.08 0.15 -0.55 8.46 8.21 1prlC12 SER 25 HA -0.24 0.16 0.83 -0.75 4.49 4.48 1prlC12 SER 25 HB2 -0.06 -0.02 0.14 -0.04 3.95 3.98 1prlC12 SER 25 HB3 -0.05 -0.05 0.01 -0.04 3.93 3.79 1prlC12 PHE 26 H -0.25 0.41 0.27 -0.55 8.34 8.22 1prlC12 PHE 26 HA 0.07 0.03 0.63 -0.75 4.62 4.59 1prlC12 PHE 26 HB2 0.11 -0.00 -0.07 -0.04 3.15 3.15 1prlC12 PHE 26 HB3 0.13 0.06 -0.35 -0.04 3.06 2.86 1prlC12 PHE 26 HD2 0.25 0.08 -0.33 -0.04 7.28 7.24 1prlC12 PHE 26 HE2 0.26 0.10 0.05 -0.04 7.38 7.75 1prlC12 PHE 26 HZ 0.13 -0.08 -0.06 -0.04 7.32 7.26 1prlC12 LYS 27 H 0.13 0.13 0.11 -0.55 8.42 8.24 1prlC12 LYS 27 HA -0.03 -0.07 0.79 -0.75 4.32 4.25 1prlC12 LYS 27 HB2 0.04 0.09 0.03 -0.04 1.87 2.00 1prlC12 LYS 27 HB3 0.00 -0.03 0.13 -0.04 1.79 1.85 1prlC12 LYS 27 HG2 -0.03 -0.04 -0.15 -0.04 1.46 1.19 1prlC12 LYS 27 HG3 0.02 0.02 -0.00 -0.04 1.46 1.45 1prlC12 LYS 27 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 1prlC12 LYS 27 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.60 1prlC12 LYS 27 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.91 1prlC12 LYS 27 HE3 -0.03 -0.01 -0.10 -0.04 2.99 2.80 1prlC12 LYS 28 H 0.02 0.00 -0.01 -0.55 8.42 7.87 1prlC12 LYS 28 HA 0.13 0.24 0.25 -0.75 4.32 4.18 1prlC12 LYS 28 HB2 -0.04 0.01 -0.19 -0.04 1.87 1.62 1prlC12 LYS 28 HB3 -0.02 -0.10 0.03 -0.04 1.79 1.67 1prlC12 LYS 28 HG2 0.01 -0.03 -0.26 -0.04 1.46 1.14 1prlC12 LYS 28 HG3 -0.00 0.26 0.12 -0.04 1.46 1.81 1prlC12 LYS 28 HD2 -0.11 0.03 0.02 -0.04 1.69 1.59 1prlC12 LYS 28 HD3 -0.04 -0.07 -0.05 -0.04 1.68 1.47 1prlC12 LYS 28 HE2 -0.05 -0.05 -0.00 -0.04 2.99 2.84 1prlC12 LYS 28 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1prlC12 GLY 29 H 0.08 0.34 0.25 -0.55 8.43 8.55 1prlC12 GLY 29 HA2 0.04 -0.01 0.35 -0.51 4.01 3.88 1prlC12 GLY 29 HA3 0.04 0.14 0.68 -0.51 4.01 4.35 1prlC12 GLU 30 H 0.14 0.36 -0.31 -0.55 8.60 8.24 1prlC12 GLU 30 HA 0.07 0.07 0.63 -0.75 4.29 4.31 1prlC12 GLU 30 HB2 0.15 -0.03 0.05 -0.04 2.09 2.21 1prlC12 GLU 30 HB3 0.26 0.06 0.00 -0.04 1.99 2.27 1prlC12 GLU 30 HG2 0.18 -0.02 -0.06 -0.04 2.34 2.40 1prlC12 GLU 30 HG3 0.07 0.09 -0.12 -0.04 2.34 2.34 1prlC12 ARG 31 H 0.04 0.13 0.18 -0.55 8.46 8.26 1prlC12 ARG 31 HA 0.04 0.31 0.99 -0.75 4.34 4.92 1prlC12 ARG 31 HB2 0.03 -0.05 0.11 -0.04 1.90 1.94 1prlC12 ARG 31 HB3 0.03 -0.04 -0.07 -0.04 1.80 1.68 1prlC12 ARG 31 HG2 0.04 -0.04 -0.09 -0.04 1.67 1.54 1prlC12 ARG 31 HG3 0.05 0.18 -0.04 -0.04 1.67 1.82 1prlC12 ARG 31 HD2 0.04 0.00 -0.33 -0.04 3.22 2.89 1prlC12 ARG 31 HD3 0.03 -0.02 -0.10 -0.04 3.22 3.09 1prlC12 LEU 32 H 0.02 0.52 0.13 -0.55 8.37 8.49 1prlC12 LEU 32 HA -0.03 0.09 0.78 -0.75 4.35 4.44 1prlC12 LEU 32 HB2 -0.14 -0.01 -0.18 -0.04 1.64 1.27 1prlC12 LEU 32 HB3 -0.07 0.02 -0.14 -0.04 1.64 1.41 1prlC12 LEU 32 HG -0.03 0.16 -0.35 -0.04 1.64 1.38 1prlC12 LEU 32 HD13 -0.26 -0.02 -0.50 -0.04 0.93 0.11 1prlC12 LEU 32 HD23 -0.03 0.01 -0.21 -0.04 0.89 0.61 1prlC12 GLN 33 H -0.04 0.38 0.13 -0.55 8.47 8.39 1prlC12 GLN 33 HA -0.04 -0.03 0.70 -0.75 4.36 4.24 1prlC12 GLN 33 HB2 0.05 -0.00 0.07 -0.04 2.15 2.23 1prlC12 GLN 33 HB3 0.09 0.16 0.17 -0.04 2.02 2.40 1prlC12 GLN 33 HG2 0.03 0.03 -0.07 -0.04 2.40 2.34 1prlC12 GLN 33 HG3 -0.06 -0.15 0.18 -0.04 2.39 2.32 1prlC12 GLN 33 HE21 0.02 0.01 -0.01 -0.04 6.97 6.94 1prlC12 GLN 33 HE22 0.02 -0.01 0.00 -0.04 7.69 7.66 1prlC12 ILE 34 H -0.22 0.12 0.20 -0.55 8.25 7.80 1prlC12 ILE 34 HA -0.19 0.15 0.76 -0.75 4.18 4.14 1prlC12 ILE 34 HB -0.64 0.02 0.02 -0.04 1.89 1.25 1prlC12 ILE 34 HG12 -0.92 -0.12 -0.09 -0.04 1.49 0.32 1prlC12 ILE 34 HG13 -3.80 0.01 -0.09 -0.04 1.21 -2.72 1prlC12 ILE 34 HG23 -0.51 0.00 -0.23 -0.04 0.93 0.15 1prlC12 ILE 34 HD13 -0.17 0.03 -0.23 -0.04 0.88 0.47 1prlC12 VAL 35 H -0.09 0.23 0.10 -0.55 8.24 7.93 1prlC12 VAL 35 HA -0.09 0.20 0.94 -0.75 4.13 4.42 1prlC12 VAL 35 HB -0.01 -0.02 0.29 -0.04 2.12 2.34 1prlC12 VAL 35 HG13 -0.03 -0.01 -0.05 -0.04 0.97 0.83 1prlC12 VAL 35 HG23 -0.02 -0.06 -0.31 -0.04 0.95 0.52 1prlC12 ASN 36 H 0.00 0.14 0.23 -0.55 8.53 8.35 1prlC12 ASN 36 HA -0.08 0.17 0.88 -0.75 4.76 4.98 1prlC12 ASN 36 HB2 0.03 0.00 0.06 -0.04 2.88 2.93 1prlC12 ASN 36 HB3 0.11 -0.06 0.27 -0.04 2.79 3.07 1prlC12 ASN 36 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 1prlC12 ASN 36 HD22 0.02 0.02 -0.04 -0.04 7.74 7.71 1prlC12 ASN 37 H -0.27 0.18 -0.02 -0.55 8.53 7.87 1prlC12 ASN 37 HA -1.57 0.18 0.78 -0.75 4.76 3.40 1prlC12 ASN 37 HB2 -1.16 -0.03 0.08 -0.04 2.88 1.73 1prlC12 ASN 37 HB3 -1.41 0.00 -0.07 -0.04 2.79 1.28 1prlC12 ASN 37 HD21 -0.55 -0.03 -0.11 -0.04 7.03 6.31 1prlC12 ASN 37 HD22 -0.29 0.08 -0.05 -0.04 7.74 7.44 1prlC12 THR 38 H -0.36 0.04 0.08 -0.55 8.28 7.49 1prlC12 THR 38 HA -0.06 -0.06 0.37 -0.75 4.39 3.88 1prlC12 THR 38 HB -0.06 -0.04 0.02 -0.04 4.32 4.20 1prlC12 THR 38 HG23 -0.01 -0.00 -0.33 -0.04 1.22 0.83 1prlC12 GLU 39 H 0.11 -0.01 -0.02 -0.55 8.60 8.13 1prlC12 GLU 39 HA 0.34 0.01 0.19 -0.75 4.29 4.07 1prlC12 GLU 39 HB2 0.10 0.10 0.02 -0.04 2.09 2.26 1prlC12 GLU 39 HB3 0.11 0.01 0.11 -0.04 1.99 2.19 1prlC12 GLU 39 HG2 0.09 0.02 0.03 -0.04 2.34 2.45 1prlC12 GLU 39 HG3 0.07 -0.14 -0.19 -0.04 2.34 2.04 1prlC12 GLY 40 H 0.11 0.07 0.08 -0.55 8.43 8.15 1prlC12 GLY 40 HA2 0.09 -0.02 0.42 -0.51 4.01 3.99 1prlC12 GLY 40 HA3 0.18 0.27 0.85 -0.51 4.01 4.79 1prlC12 ASP 41 H 0.07 0.38 -0.17 -0.55 8.40 8.13 1prlC12 ASP 41 HA -0.24 -0.00 0.29 -0.75 4.63 3.92 1prlC12 ASP 41 HB2 0.06 -0.02 -0.46 -0.04 2.71 2.25 1prlC12 ASP 41 HB3 0.07 -0.05 -0.05 -0.04 2.70 2.62 1prlC12 TRP 42 H 0.14 0.21 0.08 -0.55 7.97 7.85 1prlC12 TRP 42 HA -0.29 0.12 1.00 -0.75 4.62 4.69 1prlC12 TRP 42 HB2 -0.07 -0.04 0.08 -0.04 3.23 3.16 1prlC12 TRP 42 HB3 -0.00 0.06 -0.07 -0.04 3.23 3.17 1prlC12 TRP 42 HD1 -0.12 -0.02 -0.17 -0.04 7.22 6.87 1prlC12 TRP 42 HE1 -0.14 0.00 -0.05 -0.04 10.20 9.97 1prlC12 TRP 42 HE3 0.03 0.11 -0.42 -0.04 7.59 7.27 1prlC12 TRP 42 HZ2 -0.20 -0.01 -0.01 -0.04 7.44 7.18 1prlC12 TRP 42 HZ3 -0.03 0.28 -0.33 -0.04 7.13 7.01 1prlC12 TRP 42 HH2 -0.51 0.02 0.02 -0.04 7.19 6.67 1prlC12 TRP 43 H -0.05 0.38 0.17 -0.55 7.97 7.92 1prlC12 TRP 43 HA 0.14 0.39 0.96 -0.75 4.62 5.35 1prlC12 TRP 43 HB2 0.03 -0.00 -0.05 -0.04 3.23 3.17 1prlC12 TRP 43 HB3 0.01 -0.09 -0.02 -0.04 3.23 3.09 1prlC12 TRP 43 HD1 0.06 0.24 -0.21 -0.04 7.22 7.27 1prlC12 TRP 43 HE1 0.01 0.36 -0.36 -0.04 10.20 10.17 1prlC12 TRP 43 HE3 0.05 -0.00 -0.17 -0.04 7.59 7.43 1prlC12 TRP 43 HZ2 0.01 -0.05 -0.10 -0.04 7.44 7.26 1prlC12 TRP 43 HZ3 0.34 -0.00 -0.16 -0.04 7.13 7.27 1prlC12 TRP 43 HH2 0.07 0.04 -0.04 -0.04 7.19 7.22 1prlC12 LEU 44 H 0.26 0.22 0.21 -0.55 8.37 8.51 1prlC12 LEU 44 HA 0.12 0.13 0.93 -0.75 4.35 4.78 1prlC12 LEU 44 HB2 0.17 0.09 0.00 -0.04 1.64 1.86 1prlC12 LEU 44 HB3 0.05 -0.15 0.21 -0.04 1.64 1.70 1prlC12 LEU 44 HG -0.12 0.06 -0.31 -0.04 1.64 1.23 1prlC12 LEU 44 HD13 -1.00 -0.00 -0.11 -0.04 0.93 -0.23 1prlC12 LEU 44 HD23 -0.08 0.00 -0.06 -0.04 0.89 0.71 1prlC12 ALA 45 H 0.08 0.43 0.16 -0.55 8.40 8.52 1prlC12 ALA 45 HA -0.01 0.14 0.98 -0.75 4.34 4.70 1prlC12 ALA 45 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36 1prlC12 HIS 46 H 0.05 0.36 0.04 -0.55 8.41 8.32 1prlC12 HIS 46 HA -0.03 0.17 0.83 -0.75 4.63 4.85 1prlC12 HIS 46 HB2 -0.04 -0.02 -0.13 -0.04 3.26 3.04 1prlC12 HIS 46 HB3 -0.04 -0.02 -0.03 -0.04 3.20 3.05 1prlC12 HIS 46 HD2 -0.02 -0.04 -0.26 -0.04 6.97 6.60 1prlC12 HIS 46 HE1 -0.01 -0.08 -0.03 -0.04 7.75 7.58 1prlC12 SER 47 H -0.26 0.44 0.11 -0.55 8.46 8.21 1prlC12 SER 47 HA -0.18 0.08 0.50 -0.75 4.49 4.14 1prlC12 SER 47 HB2 -0.16 -0.20 0.28 -0.04 3.95 3.83 1prlC12 SER 47 HB3 -0.13 -0.23 0.15 -0.04 3.93 3.68 1prlC12 LEU 48 H -0.12 0.14 0.22 -0.55 8.37 8.06 1prlC12 LEU 48 HA -0.06 0.26 0.75 -0.75 4.35 4.55 1prlC12 LEU 48 HB2 -0.02 -0.01 0.05 -0.04 1.64 1.62 1prlC12 LEU 48 HB3 0.01 0.05 0.09 -0.04 1.64 1.75 1prlC12 LEU 48 HG -0.05 -0.08 -0.08 -0.04 1.64 1.38 1prlC12 LEU 48 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 1prlC12 LEU 48 HD23 0.09 0.04 -0.10 -0.04 0.89 0.88 1prlC12 THR 49 H -0.07 -0.12 0.01 -0.55 8.28 7.55 1prlC12 THR 49 HA -0.01 0.20 0.60 -0.75 4.39 4.43 1prlC12 THR 49 HB -0.01 -0.08 0.16 -0.04 4.32 4.35 1prlC12 THR 49 HG23 0.00 0.03 0.04 -0.04 1.22 1.25 1prlC12 THR 50 H -0.03 -0.04 0.08 -0.55 8.28 7.74 1prlC12 THR 50 HA 0.01 0.22 0.64 -0.75 4.39 4.51 1prlC12 THR 50 HB -0.00 -0.06 -0.02 -0.04 4.32 4.20 1prlC12 THR 50 HG23 0.01 0.03 -0.02 -0.04 1.22 1.19 1prlC12 GLY 51 H -0.06 -0.20 -0.03 -0.55 8.43 7.59 1prlC12 GLY 51 HA2 -0.02 0.22 0.13 -0.51 4.01 3.83 1prlC12 GLY 51 HA3 0.15 0.27 0.83 -0.51 4.01 4.75 1prlC12 GLN 52 H -0.06 -0.12 0.16 -0.55 8.47 7.90 1prlC12 GLN 52 HA 0.03 0.19 0.83 -0.75 4.36 4.64 1prlC12 GLN 52 HB2 -0.01 -0.10 0.16 -0.04 2.15 2.16 1prlC12 GLN 52 HB3 0.01 0.16 0.02 -0.04 2.02 2.17 1prlC12 GLN 52 HG2 0.01 0.08 -0.02 -0.04 2.40 2.42 1prlC12 GLN 52 HG3 0.01 -0.09 -0.22 -0.04 2.39 2.05 1prlC12 GLN 52 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 1prlC12 GLN 52 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 1prlC12 THR 53 H 0.02 0.13 0.18 -0.55 8.28 8.06 1prlC12 THR 53 HA 0.01 0.17 0.65 -0.75 4.39 4.46 1prlC12 THR 53 HB -0.01 0.00 0.12 -0.04 4.32 4.39 1prlC12 THR 53 HG23 -0.19 -0.01 -0.18 -0.04 1.22 0.80 1prlC12 GLY 54 H -0.08 0.33 0.15 -0.55 8.43 8.28 1prlC12 GLY 54 HA2 -0.03 0.32 0.59 -0.51 4.01 4.38 1prlC12 GLY 54 HA3 0.08 -0.02 0.42 -0.51 4.01 3.99 1prlC12 TYR 55 H -0.07 0.19 0.05 -0.55 8.29 7.91 1prlC12 TYR 55 HA 0.25 0.09 0.71 -0.75 4.56 4.86 1prlC12 TYR 55 HB2 -0.01 -0.07 0.13 -0.04 3.06 3.08 1prlC12 TYR 55 HB3 0.27 0.10 -0.02 -0.04 2.98 3.29 1prlC12 TYR 55 HD2 0.08 0.03 -0.16 -0.04 7.15 7.06 1prlC12 TYR 55 HE2 0.03 0.01 -0.05 -0.04 6.85 6.80 1prlC12 ILE 56 H 0.37 0.20 0.32 -0.55 8.25 8.60 1prlC12 ILE 56 HA 0.57 0.22 0.86 -0.75 4.18 5.07 1prlC12 ILE 56 HB 0.14 0.06 -0.03 -0.04 1.89 2.03 1prlC12 ILE 56 HG12 0.18 -0.10 -0.09 -0.04 1.49 1.44 1prlC12 ILE 56 HG13 0.18 -0.07 -0.10 -0.04 1.21 1.18 1prlC12 ILE 56 HG23 0.16 0.03 -0.12 -0.04 0.93 0.96 1prlC12 ILE 56 HD13 0.10 0.00 -0.22 -0.04 0.88 0.73 1prlC12 PRO 57 HA -2.68 0.12 0.48 -0.51 4.44 1.84 1prlC12 PRO 57 HB2 -1.13 -0.28 0.07 -0.04 2.28 0.90 1prlC12 PRO 57 HB3 -1.44 0.10 0.14 -0.04 2.02 0.78 1prlC12 PRO 57 HG2 -0.56 0.05 0.09 -0.04 2.03 1.57 1prlC12 PRO 57 HG3 -1.17 0.08 0.10 -0.04 2.03 0.99 1prlC12 PRO 57 HD2 0.25 0.14 0.20 -0.04 3.68 4.22 1prlC12 PRO 57 HD3 -0.25 0.28 0.26 -0.04 3.65 3.90 1prlC12 SER 58 H -1.27 0.37 0.28 -0.55 8.46 7.29 1prlC12 SER 58 HA -1.12 0.12 0.52 -0.75 4.49 3.27 1prlC12 SER 58 HB2 -2.31 -0.05 0.03 -0.04 3.95 1.58 1prlC12 SER 58 HB3 -1.27 0.35 0.11 -0.04 3.93 3.09 1prlC12 ASN 59 H -0.69 -0.10 -0.59 -0.55 8.53 6.61 1prlC12 ASN 59 HA -0.27 0.28 0.92 -0.75 4.76 4.94 1prlC12 ASN 59 HB2 -0.44 -0.02 -0.06 -0.04 2.88 2.32 1prlC12 ASN 59 HB3 -0.50 -0.00 -0.04 -0.04 2.79 2.20 1prlC12 ASN 59 HD21 -0.33 -0.01 -0.09 -0.04 7.03 6.55 1prlC12 ASN 59 HD22 -0.36 0.00 0.01 -0.04 7.74 7.36 1prlC12 TYR 60 H -0.28 0.03 -0.12 -0.55 8.29 7.37 1prlC12 TYR 60 HA 0.09 0.15 0.75 -0.75 4.56 4.80 1prlC12 TYR 60 HB2 0.12 0.03 0.07 -0.04 3.06 3.24 1prlC12 TYR 60 HB3 0.20 0.25 0.15 -0.04 2.98 3.53 1prlC12 TYR 60 HD2 -0.28 0.05 -0.48 -0.04 7.15 6.40 1prlC12 TYR 60 HE2 -0.09 -0.01 -0.03 -0.04 6.85 6.68 1prlC12 VAL 61 H 0.06 0.21 -0.52 -0.55 8.24 7.43 1prlC12 VAL 61 HA 0.17 0.13 0.83 -0.75 4.13 4.50 1prlC12 VAL 61 HB 0.07 0.07 -0.14 -0.04 2.12 2.08 1prlC12 VAL 61 HG13 0.12 -0.04 -0.17 -0.04 0.97 0.84 1prlC12 VAL 61 HG23 0.32 0.01 -0.12 -0.04 0.95 1.13 1prlC12 ALA 62 H -0.03 0.34 0.23 -0.55 8.40 8.40 1prlC12 ALA 62 HA -0.10 0.13 0.62 -0.75 4.34 4.23 1prlC12 ALA 62 HB3 -0.04 0.04 -0.07 -0.04 1.41 1.30 1prlC12 PRO 63 HA -1.63 -0.02 0.39 -0.51 4.44 2.67 1prlC12 PRO 63 HB2 -0.16 0.05 -0.04 -0.04 2.28 2.10 1prlC12 PRO 63 HB3 -0.19 -0.00 0.08 -0.04 2.02 1.87 1prlC12 PRO 63 HG2 -0.09 0.07 0.08 -0.04 2.03 2.04 1prlC12 PRO 63 HG3 -0.08 0.02 0.07 -0.04 2.03 2.00 1prlC12 PRO 63 HD2 -0.14 0.15 0.22 -0.04 3.68 3.87 1prlC12 PRO 63 HD3 -0.16 0.15 0.16 -0.04 3.65 3.76 1prlC12 SER 64 H -0.12 0.11 0.08 -0.55 8.46 7.98 1prlC12 SER 64 HA -0.06 0.18 0.49 -0.75 4.49 4.35 1prlC12 SER 64 HB2 0.00 -0.03 0.08 -0.04 3.95 3.96 1prlC12 SER 64 HB3 0.02 0.29 0.18 -0.04 3.93 4.38