============================================================================= 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 11.288 23.981 -7.480 -99.200 -91.000 TYR 6 0.840 9.017 18.746 4.847 -99.200 -91.000 TYR 8 0.840 18.165 14.398 0.515 -99.200 -91.000 PHE 18 1.000 17.775 19.262 0.379 -99.200 -91.000 TRP 34 1.040 13.811 10.096 -4.954 -99.200 -91.000 TRP6 34 1.020 14.955 11.344 -3.360 -99.200 -91.000 TRP 35 1.040 11.540 16.060 -9.218 -99.200 -91.000 TRP6 35 1.020 10.241 17.639 -8.110 -99.200 -91.000 HIS 38 0.900 24.784 24.145 -8.089 -99.200 -91.000 TYR 47 0.840 19.055 11.943 -9.181 -99.200 -91.000 TYR 52 0.840 12.790 15.226 3.218 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prlC15 THR 9 H -0.02 0.29 0.19 -0.55 8.28 8.19 1prlC15 THR 9 HA 0.16 -0.10 0.24 -0.75 4.39 3.94 1prlC15 THR 9 HB 0.01 0.01 -0.06 -0.04 4.32 4.23 1prlC15 THR 9 HG23 0.04 -0.03 0.05 -0.04 1.22 1.24 1prlC15 PHE 10 H 0.22 0.13 0.20 -0.55 8.34 8.34 1prlC15 PHE 10 HA -0.01 0.16 1.01 -0.75 4.62 5.04 1prlC15 PHE 10 HB2 -0.03 0.30 0.15 -0.04 3.15 3.53 1prlC15 PHE 10 HB3 -0.01 -0.10 0.04 -0.04 3.06 2.94 1prlC15 PHE 10 HD2 0.03 -0.14 -0.39 -0.04 7.28 6.73 1prlC15 PHE 10 HE2 0.02 0.04 -0.08 -0.04 7.38 7.32 1prlC15 PHE 10 HZ -0.14 0.03 -0.04 -0.04 7.32 7.12 1prlC15 VAL 11 H 0.12 0.33 0.27 -0.55 8.24 8.41 1prlC15 VAL 11 HA 0.05 0.06 0.86 -0.75 4.13 4.34 1prlC15 VAL 11 HB 0.02 0.04 -0.02 -0.04 2.12 2.12 1prlC15 VAL 11 HG13 0.05 0.01 -0.28 -0.04 0.97 0.70 1prlC15 VAL 11 HG23 0.01 0.02 -0.31 -0.04 0.95 0.63 1prlC15 ALA 12 H 0.06 0.42 0.09 -0.55 8.40 8.43 1prlC15 ALA 12 HA 0.15 0.05 0.49 -0.75 4.34 4.28 1prlC15 ALA 12 HB3 0.29 0.05 -0.01 -0.04 1.41 1.69 1prlC15 LEU 13 H 0.08 0.26 0.39 -0.55 8.37 8.55 1prlC15 LEU 13 HA 0.11 -0.02 0.34 -0.75 4.35 4.03 1prlC15 LEU 13 HB2 -0.38 -0.09 -0.12 -0.04 1.64 1.01 1prlC15 LEU 13 HB3 0.07 -0.04 -0.07 -0.04 1.64 1.56 1prlC15 LEU 13 HG -0.02 -0.06 -0.28 -0.04 1.64 1.24 1prlC15 LEU 13 HD13 -0.05 0.04 -0.19 -0.04 0.93 0.69 1prlC15 LEU 13 HD23 0.04 -0.02 -0.19 -0.04 0.89 0.69 1prlC15 TYR 14 H -0.09 0.16 0.10 -0.55 8.29 7.90 1prlC15 TYR 14 HA -0.12 0.16 0.74 -0.75 4.56 4.57 1prlC15 TYR 14 HB2 -1.05 -0.05 -0.03 -0.04 3.06 1.88 1prlC15 TYR 14 HB3 -0.55 -0.04 0.08 -0.04 2.98 2.44 1prlC15 TYR 14 HD2 -0.18 -0.03 -0.47 -0.04 7.15 6.43 1prlC15 TYR 14 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.76 1prlC15 ASP 15 H -0.10 0.14 0.12 -0.55 8.40 8.00 1prlC15 ASP 15 HA -0.03 0.07 0.71 -0.75 4.63 4.62 1prlC15 ASP 15 HB2 -0.06 0.04 0.01 -0.04 2.71 2.66 1prlC15 ASP 15 HB3 -0.03 -0.03 0.15 -0.04 2.70 2.74 1prlC15 TYR 16 H -0.44 0.57 0.30 -0.55 8.29 8.17 1prlC15 TYR 16 HA 0.23 0.01 0.52 -0.75 4.56 4.57 1prlC15 TYR 16 HB2 -0.40 -0.00 0.09 -0.04 3.06 2.70 1prlC15 TYR 16 HB3 -2.70 0.04 0.28 -0.04 2.98 0.56 1prlC15 TYR 16 HD2 -0.01 -0.05 0.02 -0.04 7.15 7.06 1prlC15 TYR 16 HE2 0.29 0.04 -0.04 -0.04 6.85 7.10 1prlC15 GLU 17 H -0.22 0.19 0.11 -0.55 8.60 8.13 1prlC15 GLU 17 HA -0.25 0.11 0.78 -0.75 4.29 4.18 1prlC15 GLU 17 HB2 -0.13 0.06 0.08 -0.04 2.09 2.06 1prlC15 GLU 17 HB3 -0.11 0.00 -0.01 -0.04 1.99 1.83 1prlC15 GLU 17 HG2 -0.05 0.09 0.13 -0.04 2.34 2.48 1prlC15 GLU 17 HG3 -0.12 -0.05 0.14 -0.04 2.34 2.28 1prlC15 SER 18 H -0.49 0.19 -0.09 -0.55 8.46 7.52 1prlC15 SER 18 HA -0.44 -0.10 0.31 -0.75 4.49 3.50 1prlC15 SER 18 HB2 0.02 0.12 -0.02 -0.04 3.95 4.04 1prlC15 SER 18 HB3 0.24 0.10 -0.23 -0.04 3.93 4.00 1prlC15 ARG 19 H -0.08 -0.04 0.26 -0.55 8.46 8.05 1prlC15 ARG 19 HA -0.06 0.24 0.90 -0.75 4.34 4.67 1prlC15 ARG 19 HB2 -0.05 -0.05 0.10 -0.04 1.90 1.85 1prlC15 ARG 19 HB3 -0.04 -0.04 0.09 -0.04 1.80 1.77 1prlC15 ARG 19 HG2 -0.04 -0.06 0.06 -0.04 1.67 1.59 1prlC15 ARG 19 HG3 -0.06 0.14 0.02 -0.04 1.67 1.72 1prlC15 ARG 19 HD2 -0.06 -0.01 -0.00 -0.04 3.22 3.11 1prlC15 ARG 19 HD3 -0.08 0.07 -0.01 -0.04 3.22 3.15 1prlC15 THR 20 H -0.03 -0.06 0.19 -0.55 8.28 7.83 1prlC15 THR 20 HA -0.04 0.28 0.93 -0.75 4.39 4.80 1prlC15 THR 20 HB -0.07 -0.01 0.12 -0.04 4.32 4.32 1prlC15 THR 20 HG23 -0.07 0.03 -0.06 -0.04 1.22 1.08 1prlC15 GLU 21 H -0.04 0.18 0.10 -0.55 8.60 8.30 1prlC15 GLU 21 HA -0.02 0.22 0.61 -0.75 4.29 4.35 1prlC15 GLU 21 HB2 -0.03 0.03 0.22 -0.04 2.09 2.27 1prlC15 GLU 21 HB3 -0.02 0.04 0.08 -0.04 1.99 2.05 1prlC15 GLU 21 HG2 -0.05 -0.05 0.00 -0.04 2.34 2.21 1prlC15 GLU 21 HG3 -0.04 0.03 0.05 -0.04 2.34 2.34 1prlC15 THR 22 H -0.04 0.05 -0.69 -0.55 8.28 7.06 1prlC15 THR 22 HA -0.10 0.26 0.88 -0.75 4.39 4.67 1prlC15 THR 22 HB -0.18 -0.01 -0.04 -0.04 4.32 4.05 1prlC15 THR 22 HG23 -0.36 0.01 0.07 -0.04 1.22 0.90 1prlC15 ASP 23 H 0.02 0.17 0.08 -0.55 8.40 8.12 1prlC15 ASP 23 HA 0.14 0.01 0.95 -0.75 4.63 4.96 1prlC15 ASP 23 HB2 0.49 0.11 -0.02 -0.04 2.71 3.25 1prlC15 ASP 23 HB3 0.27 0.06 0.06 -0.04 2.70 3.05 1prlC15 LEU 24 H 0.22 0.06 -0.04 -0.55 8.37 8.07 1prlC15 LEU 24 HA 0.12 0.18 0.56 -0.75 4.35 4.46 1prlC15 LEU 24 HB2 0.19 -0.09 -0.05 -0.04 1.64 1.65 1prlC15 LEU 24 HB3 0.16 -0.00 0.09 -0.04 1.64 1.84 1prlC15 LEU 24 HG 0.08 0.05 0.02 -0.04 1.64 1.75 1prlC15 LEU 24 HD13 0.09 0.01 -0.06 -0.04 0.93 0.93 1prlC15 LEU 24 HD23 0.09 -0.01 0.06 -0.04 0.89 0.99 1prlC15 SER 25 H 0.12 0.15 0.13 -0.55 8.46 8.32 1prlC15 SER 25 HA 0.06 0.10 0.98 -0.75 4.49 4.87 1prlC15 SER 25 HB2 0.02 -0.02 0.13 -0.04 3.95 4.04 1prlC15 SER 25 HB3 0.01 -0.00 0.03 -0.04 3.93 3.93 1prlC15 PHE 26 H -0.09 0.39 0.21 -0.55 8.34 8.30 1prlC15 PHE 26 HA 0.10 0.11 0.94 -0.75 4.62 5.02 1prlC15 PHE 26 HB2 0.10 0.07 -0.00 -0.04 3.15 3.28 1prlC15 PHE 26 HB3 0.14 -0.07 -0.20 -0.04 3.06 2.88 1prlC15 PHE 26 HD2 0.21 0.09 -0.24 -0.04 7.28 7.30 1prlC15 PHE 26 HE2 -0.14 0.08 -0.02 -0.04 7.38 7.26 1prlC15 PHE 26 HZ 0.03 -0.04 -0.06 -0.04 7.32 7.21 1prlC15 LYS 27 H 0.16 0.10 0.10 -0.55 8.42 8.22 1prlC15 LYS 27 HA 0.01 0.03 0.76 -0.75 4.32 4.37 1prlC15 LYS 27 HB2 0.06 0.08 -0.02 -0.04 1.87 1.96 1prlC15 LYS 27 HB3 0.03 -0.02 0.11 -0.04 1.79 1.86 1prlC15 LYS 27 HG2 -0.00 0.03 -0.17 -0.04 1.46 1.28 1prlC15 LYS 27 HG3 0.06 -0.06 -0.02 -0.04 1.46 1.39 1prlC15 LYS 27 HD2 0.02 0.01 -0.04 -0.04 1.69 1.63 1prlC15 LYS 27 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1prlC15 LYS 27 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 1prlC15 LYS 27 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1prlC15 LYS 28 H 0.07 0.01 0.00 -0.55 8.42 7.94 1prlC15 LYS 28 HA 0.16 0.36 0.41 -0.75 4.32 4.49 1prlC15 LYS 28 HB2 0.11 0.33 -0.02 -0.04 1.87 2.25 1prlC15 LYS 28 HB3 0.06 -0.18 0.11 -0.04 1.79 1.74 1prlC15 LYS 28 HG2 0.05 -0.14 -0.12 -0.04 1.46 1.21 1prlC15 LYS 28 HG3 0.08 -0.05 -0.07 -0.04 1.46 1.38 1prlC15 LYS 28 HD2 0.11 0.10 0.27 -0.04 1.69 2.13 1prlC15 LYS 28 HD3 0.09 -0.03 0.15 -0.04 1.68 1.84 1prlC15 LYS 28 HE2 0.05 -0.06 -0.04 -0.04 2.99 2.89 1prlC15 LYS 28 HE3 0.06 -0.05 -0.02 -0.04 2.99 2.94 1prlC15 GLY 29 H 0.10 0.27 0.11 -0.55 8.43 8.37 1prlC15 GLY 29 HA2 0.05 -0.01 0.34 -0.51 4.01 3.88 1prlC15 GLY 29 HA3 0.06 0.15 0.80 -0.51 4.01 4.51 1prlC15 GLU 30 H 0.09 0.27 -0.04 -0.55 8.60 8.38 1prlC15 GLU 30 HA 0.04 0.05 0.67 -0.75 4.29 4.30 1prlC15 GLU 30 HB2 0.03 -0.11 0.14 -0.04 2.09 2.11 1prlC15 GLU 30 HB3 0.06 -0.00 0.11 -0.04 1.99 2.12 1prlC15 GLU 30 HG2 0.04 0.20 -0.26 -0.04 2.34 2.27 1prlC15 GLU 30 HG3 0.09 -0.07 0.00 -0.04 2.34 2.31 1prlC15 ARG 31 H 0.01 0.03 0.23 -0.55 8.46 8.18 1prlC15 ARG 31 HA 0.02 0.04 0.67 -0.75 4.34 4.33 1prlC15 ARG 31 HB2 0.01 -0.12 0.18 -0.04 1.90 1.93 1prlC15 ARG 31 HB3 0.03 -0.03 0.24 -0.04 1.80 2.00 1prlC15 ARG 31 HG2 0.02 0.10 0.12 -0.04 1.67 1.87 1prlC15 ARG 31 HG3 0.02 -0.03 0.07 -0.04 1.67 1.69 1prlC15 ARG 31 HD2 0.02 0.06 0.08 -0.04 3.22 3.33 1prlC15 ARG 31 HD3 0.01 -0.08 0.11 -0.04 3.22 3.21 1prlC15 LEU 32 H 0.04 0.39 0.03 -0.55 8.37 8.28 1prlC15 LEU 32 HA -0.08 0.10 0.45 -0.75 4.35 4.06 1prlC15 LEU 32 HB2 -0.11 -0.06 -0.27 -0.04 1.64 1.16 1prlC15 LEU 32 HB3 -0.16 -0.03 -0.28 -0.04 1.64 1.12 1prlC15 LEU 32 HG -0.17 0.30 -0.03 -0.04 1.64 1.70 1prlC15 LEU 32 HD13 -0.62 0.01 -0.29 -0.04 0.93 -0.01 1prlC15 LEU 32 HD23 -0.32 -0.02 -0.27 -0.04 0.89 0.24 1prlC15 GLN 33 H -0.05 0.43 -0.16 -0.55 8.47 8.15 1prlC15 GLN 33 HA 0.03 0.03 0.69 -0.75 4.36 4.36 1prlC15 GLN 33 HB2 0.02 0.04 0.20 -0.04 2.15 2.37 1prlC15 GLN 33 HB3 0.04 0.04 0.28 -0.04 2.02 2.35 1prlC15 GLN 33 HG2 0.02 0.12 0.04 -0.04 2.40 2.55 1prlC15 GLN 33 HG3 0.04 -0.08 0.08 -0.04 2.39 2.39 1prlC15 GLN 33 HE21 0.08 0.04 0.06 -0.04 6.97 7.11 1prlC15 GLN 33 HE22 0.06 -0.03 0.03 -0.04 7.69 7.71 1prlC15 ILE 34 H -0.21 0.20 0.10 -0.55 8.25 7.79 1prlC15 ILE 34 HA -0.21 -0.07 0.20 -0.75 4.18 3.35 1prlC15 ILE 34 HB -0.48 0.02 -0.06 -0.04 1.89 1.34 1prlC15 ILE 34 HG12 -1.51 0.01 0.02 -0.04 1.49 -0.03 1prlC15 ILE 34 HG13 -2.33 0.05 -0.08 -0.04 1.21 -1.19 1prlC15 ILE 34 HG23 -0.47 -0.01 -0.15 -0.04 0.93 0.26 1prlC15 ILE 34 HD13 -0.35 -0.02 -0.17 -0.04 0.88 0.30 1prlC15 VAL 35 H -0.11 0.18 0.23 -0.55 8.24 7.99 1prlC15 VAL 35 HA -0.05 0.19 0.96 -0.75 4.13 4.47 1prlC15 VAL 35 HB 0.00 -0.05 0.37 -0.04 2.12 2.41 1prlC15 VAL 35 HG13 -0.00 -0.03 -0.07 -0.04 0.97 0.83 1prlC15 VAL 35 HG23 0.02 -0.04 -0.08 -0.04 0.95 0.81 1prlC15 ASN 36 H -0.06 0.10 0.26 -0.55 8.53 8.28 1prlC15 ASN 36 HA -0.13 0.24 0.79 -0.75 4.76 4.91 1prlC15 ASN 36 HB2 -0.02 0.00 0.03 -0.04 2.88 2.85 1prlC15 ASN 36 HB3 -0.04 -0.10 0.15 -0.04 2.79 2.76 1prlC15 ASN 36 HD21 -0.02 -0.07 0.07 -0.04 7.03 6.96 1prlC15 ASN 36 HD22 -0.03 0.04 0.03 -0.04 7.74 7.74 1prlC15 ASN 37 H -0.10 0.11 0.11 -0.55 8.53 8.10 1prlC15 ASN 37 HA -0.07 -0.10 0.43 -0.75 4.76 4.27 1prlC15 ASN 37 HB2 0.09 0.13 0.36 -0.04 2.88 3.42 1prlC15 ASN 37 HB3 0.28 -0.02 0.08 -0.04 2.79 3.09 1prlC15 ASN 37 HD21 -0.02 -0.15 -0.03 -0.04 7.03 6.79 1prlC15 ASN 37 HD22 -0.01 0.03 -0.09 -0.04 7.74 7.63 1prlC15 THR 38 H -0.20 -0.02 0.13 -0.55 8.28 7.65 1prlC15 THR 38 HA -1.03 0.30 0.80 -0.75 4.39 3.71 1prlC15 THR 38 HB -0.34 0.03 -0.15 -0.04 4.32 3.82 1prlC15 THR 38 HG23 -0.12 0.00 -0.07 -0.04 1.22 0.99 1prlC15 GLU 39 H -0.05 -0.22 0.14 -0.55 8.60 7.92 1prlC15 GLU 39 HA 0.08 0.30 0.90 -0.75 4.29 4.82 1prlC15 GLU 39 HB2 -0.00 -0.12 0.06 -0.04 2.09 1.99 1prlC15 GLU 39 HB3 0.03 0.03 0.03 -0.04 1.99 2.04 1prlC15 GLU 39 HG2 0.03 0.11 0.08 -0.04 2.34 2.52 1prlC15 GLU 39 HG3 -0.01 -0.03 -0.10 -0.04 2.34 2.15 1prlC15 GLY 40 H 0.14 -0.24 -0.07 -0.55 8.43 7.71 1prlC15 GLY 40 HA2 0.10 0.13 0.41 -0.51 4.01 4.13 1prlC15 GLY 40 HA3 0.16 -0.07 0.35 -0.51 4.01 3.93 1prlC15 ASP 41 H 0.12 0.01 0.09 -0.55 8.40 8.08 1prlC15 ASP 41 HA -0.15 0.29 0.85 -0.75 4.63 4.87 1prlC15 ASP 41 HB2 0.08 -0.09 0.12 -0.04 2.71 2.78 1prlC15 ASP 41 HB3 -0.12 -0.01 -0.02 -0.04 2.70 2.51 1prlC15 TRP 42 H 0.13 0.01 0.15 -0.55 7.97 7.72 1prlC15 TRP 42 HA -0.48 0.10 0.77 -0.75 4.62 4.26 1prlC15 TRP 42 HB2 -0.15 -0.06 0.11 -0.04 3.23 3.09 1prlC15 TRP 42 HB3 -0.30 0.09 -0.10 -0.04 3.23 2.89 1prlC15 TRP 42 HD1 -0.08 -0.03 -0.05 -0.04 7.22 7.02 1prlC15 TRP 42 HE1 -0.07 0.02 -0.05 -0.04 10.20 10.07 1prlC15 TRP 42 HE3 -0.18 0.13 -0.44 -0.04 7.59 7.05 1prlC15 TRP 42 HZ2 -0.06 0.02 -0.02 -0.04 7.44 7.34 1prlC15 TRP 42 HZ3 -0.32 0.16 -0.27 -0.04 7.13 6.66 1prlC15 TRP 42 HH2 0.09 -0.00 -0.00 -0.04 7.19 7.23 1prlC15 TRP 43 H -0.22 0.42 0.17 -0.55 7.97 7.79 1prlC15 TRP 43 HA -0.23 0.16 0.91 -0.75 4.62 4.71 1prlC15 TRP 43 HB2 -0.21 -0.02 -0.04 -0.04 3.23 2.92 1prlC15 TRP 43 HB3 -0.19 0.07 0.16 -0.04 3.23 3.22 1prlC15 TRP 43 HD1 -0.13 0.10 -0.58 -0.04 7.22 6.57 1prlC15 TRP 43 HE1 -0.09 -0.18 -0.78 -0.04 10.20 9.10 1prlC15 TRP 43 HE3 -0.28 -0.08 -0.12 -0.04 7.59 7.07 1prlC15 TRP 43 HZ2 -0.07 0.07 -0.17 -0.04 7.44 7.23 1prlC15 TRP 43 HZ3 -0.01 -0.06 -0.09 -0.04 7.13 6.93 1prlC15 TRP 43 HH2 0.01 0.02 -0.01 -0.04 7.19 7.16 1prlC15 LEU 44 H 0.05 0.24 0.19 -0.55 8.37 8.30 1prlC15 LEU 44 HA 0.18 0.26 1.13 -0.75 4.35 5.17 1prlC15 LEU 44 HB2 0.39 -0.00 -0.11 -0.04 1.64 1.87 1prlC15 LEU 44 HB3 0.13 -0.10 0.16 -0.04 1.64 1.79 1prlC15 LEU 44 HG 0.18 0.17 -0.12 -0.04 1.64 1.83 1prlC15 LEU 44 HD13 0.31 -0.05 -0.23 -0.04 0.93 0.92 1prlC15 LEU 44 HD23 0.10 -0.01 -0.11 -0.04 0.89 0.83 1prlC15 ALA 45 H 0.07 0.35 0.26 -0.55 8.40 8.54 1prlC15 ALA 45 HA -0.01 0.32 0.83 -0.75 4.34 4.72 1prlC15 ALA 45 HB3 -0.11 -0.02 -0.42 -0.04 1.41 0.82 1prlC15 HIS 46 H 0.03 0.37 -0.01 -0.55 8.41 8.25 1prlC15 HIS 46 HA 0.01 0.29 0.95 -0.75 4.63 5.14 1prlC15 HIS 46 HB2 0.02 -0.08 -0.02 -0.04 3.26 3.15 1prlC15 HIS 46 HB3 -0.00 -0.03 0.11 -0.04 3.20 3.24 1prlC15 HIS 46 HD2 0.01 -0.15 -0.03 -0.04 6.97 6.75 1prlC15 HIS 46 HE1 0.02 -0.19 -0.09 -0.04 7.75 7.44 1prlC15 SER 47 H -0.21 0.27 0.31 -0.55 8.46 8.28 1prlC15 SER 47 HA -0.15 -0.14 0.46 -0.75 4.49 3.90 1prlC15 SER 47 HB2 -0.13 0.03 -0.12 -0.04 3.95 3.69 1prlC15 SER 47 HB3 -0.08 -0.22 0.12 -0.04 3.93 3.70 1prlC15 LEU 48 H -0.10 -0.06 0.18 -0.55 8.37 7.85 1prlC15 LEU 48 HA -0.09 0.30 0.88 -0.75 4.35 4.69 1prlC15 LEU 48 HB2 -0.02 -0.10 0.11 -0.04 1.64 1.60 1prlC15 LEU 48 HB3 0.01 0.05 0.04 -0.04 1.64 1.70 1prlC15 LEU 48 HG -0.04 -0.09 -0.09 -0.04 1.64 1.37 1prlC15 LEU 48 HD13 0.02 -0.00 0.01 -0.04 0.93 0.92 1prlC15 LEU 48 HD23 0.08 0.06 -0.05 -0.04 0.89 0.94 1prlC15 THR 49 H -0.03 -0.06 0.14 -0.55 8.28 7.77 1prlC15 THR 49 HA 0.00 0.10 0.36 -0.75 4.39 4.10 1prlC15 THR 49 HB -0.00 -0.16 0.21 -0.04 4.32 4.33 1prlC15 THR 49 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 1prlC15 THR 50 H -0.00 0.01 -0.04 -0.55 8.28 7.70 1prlC15 THR 50 HA 0.02 0.20 0.65 -0.75 4.39 4.51 1prlC15 THR 50 HB 0.03 -0.00 -0.03 -0.04 4.32 4.28 1prlC15 THR 50 HG23 0.03 0.01 -0.00 -0.04 1.22 1.21 1prlC15 GLY 51 H -0.05 -0.13 -0.60 -0.55 8.43 7.10 1prlC15 GLY 51 HA2 -0.08 0.24 0.12 -0.51 4.01 3.78 1prlC15 GLY 51 HA3 0.09 0.14 0.81 -0.51 4.01 4.55 1prlC15 GLN 52 H 0.07 0.17 -0.12 -0.55 8.47 8.05 1prlC15 GLN 52 HA 0.10 -0.02 0.35 -0.75 4.36 4.03 1prlC15 GLN 52 HB2 -0.01 -0.06 -0.54 -0.04 2.15 1.50 1prlC15 GLN 52 HB3 0.03 -0.03 -0.01 -0.04 2.02 1.96 1prlC15 GLN 52 HG2 0.14 0.01 -0.09 -0.04 2.40 2.41 1prlC15 GLN 52 HG3 0.17 -0.02 -0.13 -0.04 2.39 2.37 1prlC15 GLN 52 HE21 0.07 -0.05 -0.08 -0.04 6.97 6.87 1prlC15 GLN 52 HE22 0.06 0.05 -0.06 -0.04 7.69 7.70 1prlC15 THR 53 H 0.13 0.11 0.05 -0.55 8.28 8.03 1prlC15 THR 53 HA 0.16 0.37 0.80 -0.75 4.39 4.96 1prlC15 THR 53 HB 0.20 -0.09 -0.35 -0.04 4.32 4.04 1prlC15 THR 53 HG23 0.06 -0.01 -0.15 -0.04 1.22 1.08 1prlC15 GLY 54 H 0.14 0.56 0.30 -0.55 8.43 8.88 1prlC15 GLY 54 HA2 0.11 0.19 0.44 -0.51 4.01 4.24 1prlC15 GLY 54 HA3 0.16 -0.22 0.56 -0.51 4.01 4.01 1prlC15 TYR 55 H 0.21 0.35 0.25 -0.55 8.29 8.54 1prlC15 TYR 55 HA 0.14 0.22 0.75 -0.75 4.56 4.91 1prlC15 TYR 55 HB2 -0.04 -0.04 0.09 -0.04 3.06 3.02 1prlC15 TYR 55 HB3 -0.00 -0.03 -0.02 -0.04 2.98 2.89 1prlC15 TYR 55 HD2 -0.04 -0.05 -0.17 -0.04 7.15 6.85 1prlC15 TYR 55 HE2 0.03 -0.02 -0.08 -0.04 6.85 6.74 1prlC15 ILE 56 H 0.15 0.29 0.36 -0.55 8.25 8.49 1prlC15 ILE 56 HA -0.16 0.14 0.73 -0.75 4.18 4.13 1prlC15 ILE 56 HB -0.16 0.04 -0.04 -0.04 1.89 1.69 1prlC15 ILE 56 HG12 -0.10 -0.10 -0.13 -0.04 1.49 1.12 1prlC15 ILE 56 HG13 -0.01 0.02 -0.01 -0.04 1.21 1.16 1prlC15 ILE 56 HG23 -0.08 0.02 -0.15 -0.04 0.93 0.68 1prlC15 ILE 56 HD13 -0.11 0.05 -0.27 -0.04 0.88 0.51 1prlC15 PRO 57 HA -2.39 0.09 0.42 -0.51 4.44 2.05 1prlC15 PRO 57 HB2 -0.82 -0.23 0.03 -0.04 2.28 1.21 1prlC15 PRO 57 HB3 -1.17 0.10 0.11 -0.04 2.02 1.02 1prlC15 PRO 57 HG2 -0.42 0.02 0.06 -0.04 2.03 1.65 1prlC15 PRO 57 HG3 0.03 0.09 0.06 -0.04 2.03 2.16 1prlC15 PRO 57 HD2 -0.37 0.10 0.19 -0.04 3.68 3.57 1prlC15 PRO 57 HD3 -1.05 0.27 0.24 -0.04 3.65 3.06 1prlC15 SER 58 H -1.27 0.23 0.20 -0.55 8.46 7.08 1prlC15 SER 58 HA -1.00 0.13 0.53 -0.75 4.49 3.40 1prlC15 SER 58 HB2 -2.77 0.01 0.08 -0.04 3.95 1.24 1prlC15 SER 58 HB3 -1.54 0.36 0.23 -0.04 3.93 2.94 1prlC15 ASN 59 H -0.56 -0.11 -0.58 -0.55 8.53 6.74 1prlC15 ASN 59 HA -0.20 0.32 0.91 -0.75 4.76 5.04 1prlC15 ASN 59 HB2 -0.29 -0.09 0.00 -0.04 2.88 2.46 1prlC15 ASN 59 HB3 0.03 0.02 0.01 -0.04 2.79 2.81 1prlC15 ASN 59 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 1prlC15 ASN 59 HD22 -0.05 0.02 -0.00 -0.04 7.74 7.66 1prlC15 TYR 60 H -0.16 0.08 -0.15 -0.55 8.29 7.50 1prlC15 TYR 60 HA -0.52 0.13 0.76 -0.75 4.56 4.18 1prlC15 TYR 60 HB2 0.11 0.03 0.03 -0.04 3.06 3.20 1prlC15 TYR 60 HB3 0.22 0.11 0.05 -0.04 2.98 3.32 1prlC15 TYR 60 HD2 0.05 0.01 -0.54 -0.04 7.15 6.62 1prlC15 TYR 60 HE2 0.17 0.02 -0.07 -0.04 6.85 6.92 1prlC15 VAL 61 H -0.09 0.13 -0.39 -0.55 8.24 7.35 1prlC15 VAL 61 HA 0.06 0.13 0.95 -0.75 4.13 4.52 1prlC15 VAL 61 HB -0.00 -0.01 -0.25 -0.04 2.12 1.81 1prlC15 VAL 61 HG13 0.11 -0.01 -0.22 -0.04 0.97 0.82 1prlC15 VAL 61 HG23 0.21 0.07 -0.12 -0.04 0.95 1.07 1prlC15 ALA 62 H 0.17 0.11 0.21 -0.55 8.40 8.35 1prlC15 ALA 62 HA 0.13 0.14 0.49 -0.75 4.34 4.34 1prlC15 ALA 62 HB3 -0.01 0.05 -0.09 -0.04 1.41 1.32 1prlC15 PRO 63 HA -1.44 0.14 0.56 -0.51 4.44 3.19 1prlC15 PRO 63 HB2 -0.29 0.02 0.11 -0.04 2.28 2.07 1prlC15 PRO 63 HB3 -0.66 0.04 0.13 -0.04 2.02 1.49 1prlC15 PRO 63 HG2 -0.10 0.03 0.13 -0.04 2.03 2.05 1prlC15 PRO 63 HG3 -0.07 0.05 0.10 -0.04 2.03 2.07 1prlC15 PRO 63 HD2 -0.04 0.13 0.22 -0.04 3.68 3.95 1prlC15 PRO 63 HD3 0.13 0.14 0.17 -0.04 3.65 4.05 1prlC15 SER 64 H -0.34 0.32 0.25 -0.55 8.46 8.14 1prlC15 SER 64 HA -0.11 0.24 0.68 -0.75 4.49 4.55 1prlC15 SER 64 HB2 -0.07 0.02 -0.13 -0.04 3.95 3.73 1prlC15 SER 64 HB3 -0.05 -0.02 -0.07 -0.04 3.93 3.75