============================================================================= 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 10.810 24.375 -6.928 -99.200 -91.000 TYR 6 0.840 8.347 19.227 5.322 -99.200 -91.000 TYR 8 0.840 17.675 14.093 1.100 -99.200 -91.000 PHE 18 1.000 16.986 19.522 0.837 -99.200 -91.000 TRP 34 1.040 14.536 9.961 -4.429 -99.200 -91.000 TRP6 34 1.020 15.627 11.270 -2.846 -99.200 -91.000 TRP 35 1.040 11.300 16.192 -8.340 -99.200 -91.000 TRP6 35 1.020 10.093 17.861 -7.261 -99.200 -91.000 HIS 38 0.900 24.474 24.031 -9.330 -99.200 -91.000 TYR 47 0.840 20.132 12.471 -8.960 -99.200 -91.000 TYR 52 0.840 12.338 15.385 3.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prlC11 THR 9 H 0.14 0.05 0.10 -0.55 8.28 8.03 1prlC11 THR 9 HA 0.10 -0.12 0.19 -0.75 4.39 3.81 1prlC11 THR 9 HB 0.07 0.07 -0.13 -0.04 4.32 4.29 1prlC11 THR 9 HG23 0.04 -0.02 -0.09 -0.04 1.22 1.11 1prlC11 PHE 10 H 0.21 0.34 0.21 -0.55 8.34 8.54 1prlC11 PHE 10 HA 0.01 0.10 1.05 -0.75 4.62 5.02 1prlC11 PHE 10 HB2 0.00 0.13 0.07 -0.04 3.15 3.32 1prlC11 PHE 10 HB3 0.01 -0.01 -0.06 -0.04 3.06 2.96 1prlC11 PHE 10 HD2 0.10 0.00 -0.51 -0.04 7.28 6.82 1prlC11 PHE 10 HE2 0.06 0.03 -0.11 -0.04 7.38 7.31 1prlC11 PHE 10 HZ -0.06 0.03 -0.06 -0.04 7.32 7.18 1prlC11 VAL 11 H -0.07 0.46 0.36 -0.55 8.24 8.43 1prlC11 VAL 11 HA 0.02 0.33 1.03 -0.75 4.13 4.76 1prlC11 VAL 11 HB -0.05 -0.01 0.03 -0.04 2.12 2.04 1prlC11 VAL 11 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.78 1prlC11 VAL 11 HG23 -0.01 0.02 -0.18 -0.04 0.95 0.74 1prlC11 ALA 12 H 0.03 0.36 0.22 -0.55 8.40 8.47 1prlC11 ALA 12 HA 0.10 0.22 0.96 -0.75 4.34 4.86 1prlC11 ALA 12 HB3 0.28 -0.03 0.12 -0.04 1.41 1.74 1prlC11 LEU 13 H 0.09 0.26 -0.01 -0.55 8.37 8.16 1prlC11 LEU 13 HA -0.26 0.02 0.35 -0.75 4.35 3.71 1prlC11 LEU 13 HB2 0.15 0.00 -0.27 -0.04 1.64 1.47 1prlC11 LEU 13 HB3 -0.49 0.00 -0.04 -0.04 1.64 1.07 1prlC11 LEU 13 HG -0.03 -0.04 -0.26 -0.04 1.64 1.27 1prlC11 LEU 13 HD13 0.05 0.05 -0.34 -0.04 0.93 0.66 1prlC11 LEU 13 HD23 -0.11 -0.00 -0.13 -0.04 0.89 0.61 1prlC11 TYR 14 H 0.24 0.39 -0.29 -0.55 8.29 8.07 1prlC11 TYR 14 HA 0.03 0.08 0.63 -0.75 4.56 4.54 1prlC11 TYR 14 HB2 -0.63 -0.03 -0.03 -0.04 3.06 2.32 1prlC11 TYR 14 HB3 -0.24 -0.01 0.04 -0.04 2.98 2.74 1prlC11 TYR 14 HD2 -0.16 -0.11 -0.10 -0.04 7.15 6.74 1prlC11 TYR 14 HE2 -0.10 -0.04 -0.07 -0.04 6.85 6.59 1prlC11 ASP 15 H 0.20 0.11 0.12 -0.55 8.40 8.29 1prlC11 ASP 15 HA 0.10 0.27 0.56 -0.75 4.63 4.80 1prlC11 ASP 15 HB2 0.01 0.05 -0.05 -0.04 2.71 2.68 1prlC11 ASP 15 HB3 0.07 -0.23 0.20 -0.04 2.70 2.70 1prlC11 TYR 16 H -0.63 0.56 0.31 -0.55 8.29 7.98 1prlC11 TYR 16 HA -0.44 0.13 0.81 -0.75 4.56 4.31 1prlC11 TYR 16 HB2 -0.63 0.02 0.04 -0.04 3.06 2.45 1prlC11 TYR 16 HB3 -2.20 -0.03 0.25 -0.04 2.98 0.95 1prlC11 TYR 16 HD2 -0.25 0.02 0.01 -0.04 7.15 6.89 1prlC11 TYR 16 HE2 0.17 0.04 -0.08 -0.04 6.85 6.94 1prlC11 GLU 17 H -0.32 0.21 0.03 -0.55 8.60 7.97 1prlC11 GLU 17 HA -0.36 0.08 0.67 -0.75 4.29 3.92 1prlC11 GLU 17 HB2 -0.15 -0.02 0.07 -0.04 2.09 1.95 1prlC11 GLU 17 HB3 -0.19 0.03 0.14 -0.04 1.99 1.92 1prlC11 GLU 17 HG2 -0.15 0.09 -0.03 -0.04 2.34 2.20 1prlC11 GLU 17 HG3 -0.12 -0.05 -0.07 -0.04 2.34 2.06 1prlC11 SER 18 H -0.63 0.17 -0.04 -0.55 8.46 7.41 1prlC11 SER 18 HA -0.57 -0.08 0.24 -0.75 4.49 3.33 1prlC11 SER 18 HB2 0.01 -0.06 -0.28 -0.04 3.95 3.58 1prlC11 SER 18 HB3 -0.16 0.04 -0.80 -0.04 3.93 2.97 1prlC11 ARG 19 H -0.07 -0.00 0.20 -0.55 8.46 8.03 1prlC11 ARG 19 HA -0.08 0.22 0.82 -0.75 4.34 4.54 1prlC11 ARG 19 HB2 -0.05 -0.07 0.12 -0.04 1.90 1.86 1prlC11 ARG 19 HB3 -0.05 -0.03 0.05 -0.04 1.80 1.73 1prlC11 ARG 19 HG2 -0.05 -0.00 0.03 -0.04 1.67 1.61 1prlC11 ARG 19 HG3 -0.07 0.18 -0.10 -0.04 1.67 1.64 1prlC11 ARG 19 HD2 0.02 0.00 0.00 -0.04 3.22 3.20 1prlC11 ARG 19 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.13 1prlC11 THR 20 H -0.05 -0.03 0.10 -0.55 8.28 7.75 1prlC11 THR 20 HA -0.03 0.24 0.89 -0.75 4.39 4.73 1prlC11 THR 20 HB -0.06 -0.04 0.07 -0.04 4.32 4.24 1prlC11 THR 20 HG23 -0.03 -0.04 0.03 -0.04 1.22 1.14 1prlC11 GLU 21 H -0.01 0.10 0.12 -0.55 8.60 8.26 1prlC11 GLU 21 HA 0.01 0.17 0.39 -0.75 4.29 4.10 1prlC11 GLU 21 HB2 0.00 -0.01 0.14 -0.04 2.09 2.19 1prlC11 GLU 21 HB3 0.01 -0.06 0.08 -0.04 1.99 1.99 1prlC11 GLU 21 HG2 0.01 0.07 -0.01 -0.04 2.34 2.38 1prlC11 GLU 21 HG3 0.00 0.01 0.00 -0.04 2.34 2.31 1prlC11 THR 22 H 0.03 0.01 0.00 -0.55 8.28 7.77 1prlC11 THR 22 HA 0.07 0.06 0.31 -0.75 4.39 4.08 1prlC11 THR 22 HB 0.09 0.02 0.09 -0.04 4.32 4.47 1prlC11 THR 22 HG23 0.01 -0.04 0.01 -0.04 1.22 1.16 1prlC11 ASP 23 H 0.07 -0.06 -0.56 -0.55 8.40 7.30 1prlC11 ASP 23 HA 0.22 -0.28 0.73 -0.75 4.63 4.55 1prlC11 ASP 23 HB2 0.14 -0.07 0.05 -0.04 2.71 2.79 1prlC11 ASP 23 HB3 0.31 0.26 0.07 -0.04 2.70 3.30 1prlC11 LEU 24 H 0.21 -0.08 0.17 -0.55 8.37 8.12 1prlC11 LEU 24 HA 0.07 0.20 0.65 -0.75 4.35 4.51 1prlC11 LEU 24 HB2 0.15 -0.04 -0.01 -0.04 1.64 1.70 1prlC11 LEU 24 HB3 0.15 0.01 -0.08 -0.04 1.64 1.69 1prlC11 LEU 24 HG 0.06 -0.07 0.04 -0.04 1.64 1.63 1prlC11 LEU 24 HD13 0.06 0.01 -0.12 -0.04 0.93 0.85 1prlC11 LEU 24 HD23 0.05 -0.02 -0.16 -0.04 0.89 0.73 1prlC11 SER 25 H 0.05 0.16 0.17 -0.55 8.46 8.29 1prlC11 SER 25 HA -0.19 0.21 0.99 -0.75 4.49 4.75 1prlC11 SER 25 HB2 -0.10 -0.03 -0.01 -0.04 3.95 3.77 1prlC11 SER 25 HB3 -0.25 -0.13 0.25 -0.04 3.93 3.76 1prlC11 PHE 26 H -0.57 0.39 0.24 -0.55 8.34 7.85 1prlC11 PHE 26 HA 0.06 0.11 0.88 -0.75 4.62 4.91 1prlC11 PHE 26 HB2 0.09 0.03 -0.04 -0.04 3.15 3.20 1prlC11 PHE 26 HB3 0.10 0.03 -0.21 -0.04 3.06 2.94 1prlC11 PHE 26 HD2 0.19 0.07 -0.15 -0.04 7.28 7.35 1prlC11 PHE 26 HE2 0.27 0.14 0.07 -0.04 7.38 7.82 1prlC11 PHE 26 HZ 0.09 -0.05 -0.00 -0.04 7.32 7.31 1prlC11 LYS 27 H 0.12 0.12 0.07 -0.55 8.42 8.18 1prlC11 LYS 27 HA 0.04 -0.01 0.46 -0.75 4.32 4.06 1prlC11 LYS 27 HB2 0.07 0.04 0.02 -0.04 1.87 1.95 1prlC11 LYS 27 HB3 0.05 0.01 0.11 -0.04 1.79 1.92 1prlC11 LYS 27 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 1prlC11 LYS 27 HG3 0.01 -0.06 -0.05 -0.04 1.46 1.32 1prlC11 LYS 27 HD2 0.04 0.03 0.00 -0.04 1.69 1.72 1prlC11 LYS 27 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 1prlC11 LYS 27 HE2 0.01 0.02 -0.04 -0.04 2.99 2.95 1prlC11 LYS 27 HE3 0.05 -0.07 0.01 -0.04 2.99 2.93 1prlC11 LYS 28 H 0.08 0.05 0.12 -0.55 8.42 8.11 1prlC11 LYS 28 HA 0.13 0.18 0.31 -0.75 4.32 4.19 1prlC11 LYS 28 HB2 0.03 -0.09 -0.01 -0.04 1.87 1.76 1prlC11 LYS 28 HB3 0.03 -0.04 0.10 -0.04 1.79 1.83 1prlC11 LYS 28 HG2 -0.02 -0.04 -0.22 -0.04 1.46 1.14 1prlC11 LYS 28 HG3 -0.03 0.12 0.02 -0.04 1.46 1.53 1prlC11 LYS 28 HD2 -0.23 0.23 -0.10 -0.04 1.69 1.56 1prlC11 LYS 28 HD3 -0.08 -0.09 -0.01 -0.04 1.68 1.45 1prlC11 LYS 28 HE2 -0.05 -0.04 -0.05 -0.04 2.99 2.80 1prlC11 LYS 28 HE3 -0.12 0.01 -0.01 -0.04 2.99 2.82 1prlC11 GLY 29 H 0.05 0.38 0.26 -0.55 8.43 8.58 1prlC11 GLY 29 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 1prlC11 GLY 29 HA3 0.03 0.14 0.67 -0.51 4.01 4.34 1prlC11 GLU 30 H 0.12 0.20 -0.06 -0.55 8.60 8.31 1prlC11 GLU 30 HA 0.06 0.11 0.67 -0.75 4.29 4.38 1prlC11 GLU 30 HB2 0.16 0.07 -0.03 -0.04 2.09 2.24 1prlC11 GLU 30 HB3 0.19 -0.01 -0.04 -0.04 1.99 2.09 1prlC11 GLU 30 HG2 0.12 0.00 -0.11 -0.04 2.34 2.31 1prlC11 GLU 30 HG3 0.06 -0.12 0.12 -0.04 2.34 2.36 1prlC11 ARG 31 H 0.03 0.13 0.17 -0.55 8.46 8.25 1prlC11 ARG 31 HA 0.02 0.36 1.07 -0.75 4.34 5.04 1prlC11 ARG 31 HB2 0.02 -0.08 0.17 -0.04 1.90 1.96 1prlC11 ARG 31 HB3 0.03 0.03 0.02 -0.04 1.80 1.84 1prlC11 ARG 31 HG2 0.02 0.06 -0.13 -0.04 1.67 1.59 1prlC11 ARG 31 HG3 0.02 -0.01 -0.20 -0.04 1.67 1.43 1prlC11 ARG 31 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 1prlC11 ARG 31 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16 1prlC11 LEU 32 H 0.02 0.47 0.18 -0.55 8.37 8.50 1prlC11 LEU 32 HA -0.03 0.16 0.88 -0.75 4.35 4.61 1prlC11 LEU 32 HB2 -0.10 -0.02 -0.15 -0.04 1.64 1.33 1prlC11 LEU 32 HB3 -0.05 0.01 -0.12 -0.04 1.64 1.43 1prlC11 LEU 32 HG -0.03 0.09 -0.72 -0.04 1.64 0.94 1prlC11 LEU 32 HD13 -0.38 0.01 -0.30 -0.04 0.93 0.22 1prlC11 LEU 32 HD23 -0.01 0.00 -0.21 -0.04 0.89 0.63 1prlC11 GLN 33 H -0.03 0.46 0.19 -0.55 8.47 8.55 1prlC11 GLN 33 HA -0.04 0.04 0.72 -0.75 4.36 4.34 1prlC11 GLN 33 HB2 0.02 0.01 0.09 -0.04 2.15 2.22 1prlC11 GLN 33 HB3 0.05 0.06 0.19 -0.04 2.02 2.28 1prlC11 GLN 33 HG2 -0.07 -0.06 0.05 -0.04 2.40 2.28 1prlC11 GLN 33 HG3 -0.01 -0.00 0.02 -0.04 2.39 2.36 1prlC11 GLN 33 HE21 0.09 0.01 -0.04 -0.04 6.97 6.99 1prlC11 GLN 33 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.58 1prlC11 ILE 34 H -0.23 0.15 0.14 -0.55 8.25 7.76 1prlC11 ILE 34 HA -0.15 0.08 0.68 -0.75 4.18 4.04 1prlC11 ILE 34 HB -0.60 0.03 0.05 -0.04 1.89 1.32 1prlC11 ILE 34 HG12 -1.03 -0.02 -0.08 -0.04 1.49 0.32 1prlC11 ILE 34 HG13 -2.57 0.02 -0.13 -0.04 1.21 -1.51 1prlC11 ILE 34 HG23 -0.43 -0.00 -0.29 -0.04 0.93 0.16 1prlC11 ILE 34 HD13 -0.02 0.01 -0.30 -0.04 0.88 0.54 1prlC11 VAL 35 H -0.07 0.41 0.26 -0.55 8.24 8.29 1prlC11 VAL 35 HA -0.08 0.08 0.60 -0.75 4.13 3.98 1prlC11 VAL 35 HB -0.05 0.03 0.35 -0.04 2.12 2.41 1prlC11 VAL 35 HG13 -0.05 -0.03 -0.04 -0.04 0.97 0.81 1prlC11 VAL 35 HG23 -0.03 -0.07 -0.05 -0.04 0.95 0.76 1prlC11 ASN 36 H -0.09 0.14 0.19 -0.55 8.53 8.23 1prlC11 ASN 36 HA -0.17 0.16 0.54 -0.75 4.76 4.54 1prlC11 ASN 36 HB2 -0.05 -0.01 -0.31 -0.04 2.88 2.47 1prlC11 ASN 36 HB3 -0.04 -0.05 -0.07 -0.04 2.79 2.58 1prlC11 ASN 36 HD21 -0.02 -0.05 -0.04 -0.04 7.03 6.88 1prlC11 ASN 36 HD22 -0.04 0.02 0.01 -0.04 7.74 7.68 1prlC11 ASN 37 H -0.26 0.32 0.16 -0.55 8.53 8.21 1prlC11 ASN 37 HA -0.31 0.01 0.45 -0.75 4.76 4.15 1prlC11 ASN 37 HB2 -2.99 0.03 0.01 -0.04 2.88 -0.12 1prlC11 ASN 37 HB3 -1.30 0.09 -0.25 -0.04 2.79 1.30 1prlC11 ASN 37 HD21 -0.56 0.02 -0.17 -0.04 7.03 6.28 1prlC11 ASN 37 HD22 -0.83 0.03 -0.39 -0.04 7.74 6.51 1prlC11 THR 38 H -0.04 0.10 0.07 -0.55 8.28 7.85 1prlC11 THR 38 HA -0.07 0.12 0.42 -0.75 4.39 4.10 1prlC11 THR 38 HB -0.08 0.26 -0.04 -0.04 4.32 4.42 1prlC11 THR 38 HG23 0.01 -0.04 -0.10 -0.04 1.22 1.05 1prlC11 GLU 39 H 0.10 -0.12 0.18 -0.55 8.60 8.21 1prlC11 GLU 39 HA 0.12 0.26 0.83 -0.75 4.29 4.74 1prlC11 GLU 39 HB2 0.06 -0.06 -0.04 -0.04 2.09 2.01 1prlC11 GLU 39 HB3 0.08 -0.00 -0.07 -0.04 1.99 1.95 1prlC11 GLU 39 HG2 0.05 -0.02 0.01 -0.04 2.34 2.34 1prlC11 GLU 39 HG3 0.06 0.11 0.13 -0.04 2.34 2.61 1prlC11 GLY 40 H 0.16 -0.11 0.16 -0.55 8.43 8.09 1prlC11 GLY 40 HA2 0.15 0.05 0.41 -0.51 4.01 4.11 1prlC11 GLY 40 HA3 0.24 0.08 0.34 -0.51 4.01 4.16 1prlC11 ASP 41 H 0.13 0.13 0.20 -0.55 8.40 8.32 1prlC11 ASP 41 HA -0.11 0.17 0.47 -0.75 4.63 4.40 1prlC11 ASP 41 HB2 0.10 -0.03 0.10 -0.04 2.71 2.84 1prlC11 ASP 41 HB3 -0.18 -0.02 0.15 -0.04 2.70 2.61 1prlC11 TRP 42 H 0.25 -0.02 -0.67 -0.55 7.97 6.98 1prlC11 TRP 42 HA -0.15 0.10 0.85 -0.75 4.62 4.66 1prlC11 TRP 42 HB2 0.01 -0.10 0.01 -0.04 3.23 3.11 1prlC11 TRP 42 HB3 0.08 0.07 -0.11 -0.04 3.23 3.23 1prlC11 TRP 42 HD1 -0.05 -0.09 -0.20 -0.04 7.22 6.84 1prlC11 TRP 42 HE1 -0.06 -0.00 -0.05 -0.04 10.20 10.04 1prlC11 TRP 42 HE3 0.01 0.12 -0.54 -0.04 7.59 7.14 1prlC11 TRP 42 HZ2 -0.09 -0.00 -0.01 -0.04 7.44 7.29 1prlC11 TRP 42 HZ3 -0.34 0.25 0.03 -0.04 7.13 7.02 1prlC11 TRP 42 HH2 -0.54 -0.01 -0.00 -0.04 7.19 6.59 1prlC11 TRP 43 H -0.10 0.31 0.03 -0.55 7.97 7.66 1prlC11 TRP 43 HA 0.14 0.12 0.70 -0.75 4.62 4.83 1prlC11 TRP 43 HB2 0.03 0.06 -0.05 -0.04 3.23 3.22 1prlC11 TRP 43 HB3 0.01 -0.01 0.07 -0.04 3.23 3.26 1prlC11 TRP 43 HD1 0.07 -0.01 -0.41 -0.04 7.22 6.83 1prlC11 TRP 43 HE1 0.01 0.11 -0.12 -0.04 10.20 10.16 1prlC11 TRP 43 HE3 0.03 -0.01 -0.16 -0.04 7.59 7.41 1prlC11 TRP 43 HZ2 0.02 0.05 -0.08 -0.04 7.44 7.39 1prlC11 TRP 43 HZ3 0.29 -0.02 -0.17 -0.04 7.13 7.18 1prlC11 TRP 43 HH2 0.10 0.04 -0.07 -0.04 7.19 7.22 1prlC11 LEU 44 H 0.20 0.23 0.22 -0.55 8.37 8.47 1prlC11 LEU 44 HA -0.04 0.16 0.99 -0.75 4.35 4.70 1prlC11 LEU 44 HB2 -0.26 0.03 -0.03 -0.04 1.64 1.34 1prlC11 LEU 44 HB3 -0.09 -0.06 0.20 -0.04 1.64 1.65 1prlC11 LEU 44 HG -0.22 0.08 -0.22 -0.04 1.64 1.23 1prlC11 LEU 44 HD13 -1.55 0.02 -0.27 -0.04 0.93 -0.91 1prlC11 LEU 44 HD23 -0.25 0.00 -0.06 -0.04 0.89 0.54 1prlC11 ALA 45 H 0.07 0.46 0.32 -0.55 8.40 8.70 1prlC11 ALA 45 HA -0.00 0.13 1.05 -0.75 4.34 4.76 1prlC11 ALA 45 HB3 0.01 -0.04 -0.03 -0.04 1.41 1.32 1prlC11 HIS 46 H 0.05 0.41 0.25 -0.55 8.41 8.57 1prlC11 HIS 46 HA -0.01 0.23 1.05 -0.75 4.63 5.15 1prlC11 HIS 46 HB2 -0.03 -0.04 -0.08 -0.04 3.26 3.06 1prlC11 HIS 46 HB3 -0.03 -0.07 0.06 -0.04 3.20 3.11 1prlC11 HIS 46 HD2 -0.01 -0.15 -0.13 -0.04 6.97 6.63 1prlC11 HIS 46 HE1 -0.00 -0.26 0.00 -0.04 7.75 7.44 1prlC11 SER 47 H -0.33 0.57 0.13 -0.55 8.46 8.29 1prlC11 SER 47 HA -0.17 0.05 0.68 -0.75 4.49 4.29 1prlC11 SER 47 HB2 -0.15 0.46 0.09 -0.04 3.95 4.32 1prlC11 SER 47 HB3 -0.09 -0.25 0.15 -0.04 3.93 3.70 1prlC11 LEU 48 H -0.11 0.06 0.20 -0.55 8.37 7.97 1prlC11 LEU 48 HA -0.06 0.28 0.93 -0.75 4.35 4.74 1prlC11 LEU 48 HB2 -0.02 -0.11 0.20 -0.04 1.64 1.67 1prlC11 LEU 48 HB3 0.01 0.06 0.05 -0.04 1.64 1.71 1prlC11 LEU 48 HG -0.05 -0.06 -0.08 -0.04 1.64 1.40 1prlC11 LEU 48 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1prlC11 LEU 48 HD23 0.05 0.06 -0.12 -0.04 0.89 0.84 1prlC11 THR 49 H -0.03 0.08 0.19 -0.55 8.28 7.98 1prlC11 THR 49 HA 0.00 0.09 0.39 -0.75 4.39 4.12 1prlC11 THR 49 HB -0.00 -0.13 0.21 -0.04 4.32 4.36 1prlC11 THR 49 HG23 0.01 0.02 -0.00 -0.04 1.22 1.20 1prlC11 THR 50 H -0.02 0.02 -0.06 -0.55 8.28 7.67 1prlC11 THR 50 HA 0.01 0.15 0.58 -0.75 4.39 4.36 1prlC11 THR 50 HB -0.00 0.06 -0.06 -0.04 4.32 4.28 1prlC11 THR 50 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 1prlC11 GLY 51 H -0.06 -0.24 -0.92 -0.55 8.43 6.66 1prlC11 GLY 51 HA2 -0.23 0.36 0.01 -0.51 4.01 3.64 1prlC11 GLY 51 HA3 0.09 -0.01 0.32 -0.51 4.01 3.90 1prlC11 GLN 52 H 0.17 0.04 0.15 -0.55 8.47 8.29 1prlC11 GLN 52 HA 0.09 -0.06 0.41 -0.75 4.36 4.05 1prlC11 GLN 52 HB2 0.03 0.20 -0.33 -0.04 2.15 2.01 1prlC11 GLN 52 HB3 0.05 0.06 0.09 -0.04 2.02 2.18 1prlC11 GLN 52 HG2 0.05 0.03 -0.01 -0.04 2.40 2.42 1prlC11 GLN 52 HG3 0.03 -0.01 -0.08 -0.04 2.39 2.30 1prlC11 GLN 52 HE21 0.04 0.01 0.06 -0.04 6.97 7.04 1prlC11 GLN 52 HE22 0.03 -0.03 0.04 -0.04 7.69 7.69 1prlC11 THR 53 H 0.07 0.09 0.19 -0.55 8.28 8.08 1prlC11 THR 53 HA 0.11 0.22 1.01 -0.75 4.39 4.97 1prlC11 THR 53 HB 0.01 -0.04 0.08 -0.04 4.32 4.33 1prlC11 THR 53 HG23 -0.12 0.02 -0.10 -0.04 1.22 0.98 1prlC11 GLY 54 H -0.00 0.44 0.23 -0.55 8.43 8.55 1prlC11 GLY 54 HA2 0.10 0.52 0.82 -0.51 4.01 4.94 1prlC11 GLY 54 HA3 0.14 -0.11 0.42 -0.51 4.01 3.95 1prlC11 TYR 55 H 0.27 0.17 0.03 -0.55 8.29 8.21 1prlC11 TYR 55 HA 0.23 0.13 0.68 -0.75 4.56 4.85 1prlC11 TYR 55 HB2 0.02 -0.10 0.14 -0.04 3.06 3.08 1prlC11 TYR 55 HB3 0.22 0.04 -0.03 -0.04 2.98 3.16 1prlC11 TYR 55 HD2 0.12 0.06 -0.22 -0.04 7.15 7.07 1prlC11 TYR 55 HE2 0.06 0.00 -0.07 -0.04 6.85 6.80 1prlC11 ILE 56 H 0.27 0.08 0.37 -0.55 8.25 8.43 1prlC11 ILE 56 HA 0.38 0.12 0.58 -0.75 4.18 4.51 1prlC11 ILE 56 HB 0.09 0.03 -0.02 -0.04 1.89 1.95 1prlC11 ILE 56 HG12 0.19 -0.09 -0.05 -0.04 1.49 1.50 1prlC11 ILE 56 HG13 0.14 -0.03 -0.17 -0.04 1.21 1.11 1prlC11 ILE 56 HG23 0.18 0.04 -0.05 -0.04 0.93 1.06 1prlC11 ILE 56 HD13 0.05 -0.01 -0.18 -0.04 0.88 0.71 1prlC11 PRO 57 HA -2.24 0.13 0.46 -0.51 4.44 2.28 1prlC11 PRO 57 HB2 -0.66 -0.13 -0.04 -0.04 2.28 1.40 1prlC11 PRO 57 HB3 -1.58 0.09 0.10 -0.04 2.02 0.59 1prlC11 PRO 57 HG2 -1.03 0.02 0.03 -0.04 2.03 1.02 1prlC11 PRO 57 HG3 -1.90 0.07 0.05 -0.04 2.03 0.20 1prlC11 PRO 57 HD2 -0.08 0.08 0.20 -0.04 3.68 3.84 1prlC11 PRO 57 HD3 -0.93 0.27 0.24 -0.04 3.65 3.19 1prlC11 SER 58 H -1.11 0.47 0.23 -0.55 8.46 7.51 1prlC11 SER 58 HA -1.57 0.10 0.55 -0.75 4.49 2.82 1prlC11 SER 58 HB2 -1.99 -0.02 0.07 -0.04 3.95 1.97 1prlC11 SER 58 HB3 -1.14 0.08 -0.07 -0.04 3.93 2.76 1prlC11 ASN 59 H -0.33 0.11 -0.80 -0.55 8.53 6.97 1prlC11 ASN 59 HA -0.17 0.21 0.65 -0.75 4.76 4.70 1prlC11 ASN 59 HB2 -0.21 -0.08 -0.22 -0.04 2.88 2.32 1prlC11 ASN 59 HB3 -0.10 0.00 0.03 -0.04 2.79 2.68 1prlC11 ASN 59 HD21 -0.20 -0.02 0.13 -0.04 7.03 6.90 1prlC11 ASN 59 HD22 -0.13 -0.01 0.06 -0.04 7.74 7.61 1prlC11 TYR 60 H 0.05 0.17 0.04 -0.55 8.29 7.99 1prlC11 TYR 60 HA 0.34 0.22 0.80 -0.75 4.56 5.16 1prlC11 TYR 60 HB2 0.21 -0.01 0.02 -0.04 3.06 3.24 1prlC11 TYR 60 HB3 0.50 0.17 0.14 -0.04 2.98 3.74 1prlC11 TYR 60 HD2 -0.01 -0.12 -0.77 -0.04 7.15 6.22 1prlC11 TYR 60 HE2 -0.03 0.07 -0.11 -0.04 6.85 6.74 1prlC11 VAL 61 H 0.08 0.13 0.05 -0.55 8.24 7.96 1prlC11 VAL 61 HA 0.09 0.11 1.08 -0.75 4.13 4.65 1prlC11 VAL 61 HB -0.02 0.03 -0.13 -0.04 2.12 1.96 1prlC11 VAL 61 HG13 0.14 -0.03 -0.09 -0.04 0.97 0.95 1prlC11 VAL 61 HG23 0.34 0.04 -0.12 -0.04 0.95 1.16 1prlC11 ALA 62 H -0.04 0.47 0.32 -0.55 8.40 8.60 1prlC11 ALA 62 HA -0.08 0.15 0.58 -0.75 4.34 4.24 1prlC11 ALA 62 HB3 -0.07 0.03 -0.12 -0.04 1.41 1.20 1prlC11 PRO 63 HA -1.64 0.06 0.43 -0.51 4.44 2.78 1prlC11 PRO 63 HB2 -0.17 0.04 0.16 -0.04 2.28 2.27 1prlC11 PRO 63 HB3 -0.19 0.03 0.10 -0.04 2.02 1.91 1prlC11 PRO 63 HG2 -0.09 0.04 0.11 -0.04 2.03 2.05 1prlC11 PRO 63 HG3 -0.05 0.04 0.07 -0.04 2.03 2.06 1prlC11 PRO 63 HD2 -0.14 0.13 0.18 -0.04 3.68 3.80 1prlC11 PRO 63 HD3 -0.14 0.14 0.15 -0.04 3.65 3.75 1prlC11 SER 64 H -0.33 0.30 0.41 -0.55 8.46 8.29 1prlC11 SER 64 HA -0.08 0.07 0.24 -0.75 4.49 3.97 1prlC11 SER 64 HB2 -0.06 -0.02 0.03 -0.04 3.95 3.85 1prlC11 SER 64 HB3 -0.11 0.23 -0.27 -0.04 3.93 3.74