============================================================================= 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 10.739 23.833 -7.215 -99.200 -91.000 TYR 6 0.840 8.609 18.535 4.955 -99.200 -91.000 TYR 8 0.840 18.029 14.032 1.100 -99.200 -91.000 PHE 18 1.000 16.991 19.352 0.695 -99.200 -91.000 TRP 34 1.040 14.523 10.484 -3.999 -99.200 -91.000 TRP6 34 1.020 15.756 11.620 -2.389 -99.200 -91.000 TRP 35 1.040 11.799 16.553 -8.949 -99.200 -91.000 TRP6 35 1.020 10.520 18.063 -7.730 -99.200 -91.000 HIS 38 0.900 24.015 25.637 -8.792 -99.200 -91.000 TYR 47 0.840 20.591 12.736 -8.631 -99.200 -91.000 TYR 52 0.840 12.034 14.724 3.150 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prlC2 THR 9 H 0.17 0.18 0.06 -0.55 8.28 8.14 1prlC2 THR 9 HA 0.11 -0.01 0.32 -0.75 4.39 4.05 1prlC2 THR 9 HB 0.06 -0.01 0.12 -0.04 4.32 4.45 1prlC2 THR 9 HG23 0.04 0.02 -0.09 -0.04 1.22 1.15 1prlC2 PHE 10 H 0.23 0.42 0.30 -0.55 8.34 8.74 1prlC2 PHE 10 HA 0.00 0.10 1.03 -0.75 4.62 5.00 1prlC2 PHE 10 HB2 -0.01 -0.07 0.03 -0.04 3.15 3.06 1prlC2 PHE 10 HB3 0.03 0.02 -0.09 -0.04 3.06 2.98 1prlC2 PHE 10 HD2 0.08 -0.04 -0.56 -0.04 7.28 6.72 1prlC2 PHE 10 HE2 0.02 0.06 -0.11 -0.04 7.38 7.31 1prlC2 PHE 10 HZ -0.14 0.05 -0.04 -0.04 7.32 7.14 1prlC2 VAL 11 H -0.00 0.40 0.32 -0.55 8.24 8.40 1prlC2 VAL 11 HA 0.03 0.23 1.05 -0.75 4.13 4.69 1prlC2 VAL 11 HB -0.00 -0.05 0.10 -0.04 2.12 2.12 1prlC2 VAL 11 HG13 0.02 0.05 -0.12 -0.04 0.97 0.89 1prlC2 VAL 11 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.73 1prlC2 ALA 12 H 0.03 0.57 0.21 -0.55 8.40 8.67 1prlC2 ALA 12 HA 0.12 0.09 0.71 -0.75 4.34 4.51 1prlC2 ALA 12 HB3 0.12 0.04 -0.10 -0.04 1.41 1.44 1prlC2 LEU 13 H 0.29 0.45 0.21 -0.55 8.37 8.77 1prlC2 LEU 13 HA 0.02 0.12 0.78 -0.75 4.35 4.51 1prlC2 LEU 13 HB2 0.53 0.05 -0.16 -0.04 1.64 2.02 1prlC2 LEU 13 HB3 0.02 -0.01 0.04 -0.04 1.64 1.65 1prlC2 LEU 13 HG 0.14 0.01 -0.19 -0.04 1.64 1.56 1prlC2 LEU 13 HD13 0.16 -0.01 -0.39 -0.04 0.93 0.66 1prlC2 LEU 13 HD23 0.03 -0.00 -0.14 -0.04 0.89 0.74 1prlC2 TYR 14 H 0.41 0.35 0.11 -0.55 8.29 8.61 1prlC2 TYR 14 HA -0.11 0.19 0.92 -0.75 4.56 4.81 1prlC2 TYR 14 HB2 -0.51 -0.06 0.07 -0.04 3.06 2.52 1prlC2 TYR 14 HB3 -0.78 0.01 0.00 -0.04 2.98 2.16 1prlC2 TYR 14 HD2 -0.18 -0.12 -0.20 -0.04 7.15 6.60 1prlC2 TYR 14 HE2 -0.05 -0.02 -0.08 -0.04 6.85 6.66 1prlC2 ASP 15 H -0.06 0.17 0.12 -0.55 8.40 8.09 1prlC2 ASP 15 HA 0.03 0.14 0.76 -0.75 4.63 4.80 1prlC2 ASP 15 HB2 -0.01 0.01 0.24 -0.04 2.71 2.91 1prlC2 ASP 15 HB3 -0.01 0.05 0.06 -0.04 2.70 2.76 1prlC2 TYR 16 H -0.28 0.56 0.37 -0.55 8.29 8.38 1prlC2 TYR 16 HA 0.14 0.04 0.59 -0.75 4.56 4.58 1prlC2 TYR 16 HB2 -0.19 -0.01 0.09 -0.04 3.06 2.92 1prlC2 TYR 16 HB3 -1.76 -0.01 0.29 -0.04 2.98 1.46 1prlC2 TYR 16 HD2 0.12 0.04 0.01 -0.04 7.15 7.28 1prlC2 TYR 16 HE2 0.34 0.16 -0.13 -0.04 6.85 7.18 1prlC2 GLU 17 H 0.20 0.19 0.13 -0.55 8.60 8.59 1prlC2 GLU 17 HA -0.22 0.08 0.77 -0.75 4.29 4.17 1prlC2 GLU 17 HB2 0.02 -0.00 0.15 -0.04 2.09 2.22 1prlC2 GLU 17 HB3 -0.03 0.06 0.22 -0.04 1.99 2.20 1prlC2 GLU 17 HG2 -0.05 0.04 0.00 -0.04 2.34 2.29 1prlC2 GLU 17 HG3 -0.06 -0.02 -0.06 -0.04 2.34 2.16 1prlC2 SER 18 H -0.62 0.13 -0.03 -0.55 8.46 7.40 1prlC2 SER 18 HA -0.38 0.01 0.24 -0.75 4.49 3.60 1prlC2 SER 18 HB2 -0.14 -0.05 -0.09 -0.04 3.95 3.63 1prlC2 SER 18 HB3 -0.37 -0.04 -0.17 -0.04 3.93 3.30 1prlC2 ARG 19 H -0.05 -0.05 0.20 -0.55 8.46 8.00 1prlC2 ARG 19 HA -0.04 0.24 0.87 -0.75 4.34 4.65 1prlC2 ARG 19 HB2 -0.03 -0.07 0.03 -0.04 1.90 1.79 1prlC2 ARG 19 HB3 -0.02 0.03 0.08 -0.04 1.80 1.84 1prlC2 ARG 19 HG2 -0.02 0.30 -0.50 -0.04 1.67 1.40 1prlC2 ARG 19 HG3 -0.02 -0.10 -0.08 -0.04 1.67 1.43 1prlC2 ARG 19 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.19 1prlC2 ARG 19 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1prlC2 THR 20 H -0.02 -0.07 0.25 -0.55 8.28 7.89 1prlC2 THR 20 HA -0.01 0.29 0.89 -0.75 4.39 4.81 1prlC2 THR 20 HB -0.01 0.11 -0.04 -0.04 4.32 4.33 1prlC2 THR 20 HG23 0.00 -0.01 0.00 -0.04 1.22 1.17 1prlC2 GLU 21 H 0.01 0.17 0.16 -0.55 8.60 8.39 1prlC2 GLU 21 HA 0.01 0.13 0.37 -0.75 4.29 4.05 1prlC2 GLU 21 HB2 0.02 0.06 0.09 -0.04 2.09 2.21 1prlC2 GLU 21 HB3 0.01 0.01 0.13 -0.04 1.99 2.10 1prlC2 GLU 21 HG2 0.02 -0.03 -0.09 -0.04 2.34 2.21 1prlC2 GLU 21 HG3 0.02 0.05 -0.03 -0.04 2.34 2.33 1prlC2 THR 22 H 0.03 -0.08 -0.36 -0.55 8.28 7.33 1prlC2 THR 22 HA 0.08 0.06 0.34 -0.75 4.39 4.12 1prlC2 THR 22 HB 0.06 -0.13 0.11 -0.04 4.32 4.32 1prlC2 THR 22 HG23 0.19 0.01 -0.04 -0.04 1.22 1.33 1prlC2 ASP 23 H 0.09 -0.01 -0.07 -0.55 8.40 7.86 1prlC2 ASP 23 HA 0.26 -0.20 0.89 -0.75 4.63 4.83 1prlC2 ASP 23 HB2 0.18 -0.14 0.05 -0.04 2.71 2.76 1prlC2 ASP 23 HB3 0.51 0.35 0.07 -0.04 2.70 3.60 1prlC2 LEU 24 H 0.24 0.02 0.01 -0.55 8.37 8.09 1prlC2 LEU 24 HA 0.07 0.12 0.67 -0.75 4.35 4.45 1prlC2 LEU 24 HB2 0.17 -0.03 0.02 -0.04 1.64 1.75 1prlC2 LEU 24 HB3 0.17 0.04 -0.15 -0.04 1.64 1.66 1prlC2 LEU 24 HG 0.05 0.28 -0.23 -0.04 1.64 1.70 1prlC2 LEU 24 HD13 0.02 -0.07 -0.33 -0.04 0.93 0.51 1prlC2 LEU 24 HD23 0.04 0.01 -0.01 -0.04 0.89 0.88 1prlC2 SER 25 H -0.01 0.13 0.14 -0.55 8.46 8.17 1prlC2 SER 25 HA -0.41 0.09 0.55 -0.75 4.49 3.96 1prlC2 SER 25 HB2 -0.09 0.00 0.01 -0.04 3.95 3.82 1prlC2 SER 25 HB3 -0.29 0.08 0.28 -0.04 3.93 3.96 1prlC2 PHE 26 H -0.53 0.43 0.33 -0.55 8.34 8.01 1prlC2 PHE 26 HA 0.05 0.07 0.63 -0.75 4.62 4.62 1prlC2 PHE 26 HB2 0.10 0.02 -0.06 -0.04 3.15 3.17 1prlC2 PHE 26 HB3 0.10 0.07 -0.25 -0.04 3.06 2.94 1prlC2 PHE 26 HD2 0.20 0.15 -0.31 -0.04 7.28 7.28 1prlC2 PHE 26 HE2 0.34 0.07 0.04 -0.04 7.38 7.79 1prlC2 PHE 26 HZ 0.15 -0.04 -0.03 -0.04 7.32 7.35 1prlC2 LYS 27 H 0.19 0.14 0.13 -0.55 8.42 8.33 1prlC2 LYS 27 HA 0.08 0.09 0.91 -0.75 4.32 4.65 1prlC2 LYS 27 HB2 0.05 0.16 -0.06 -0.04 1.87 1.99 1prlC2 LYS 27 HB3 0.03 -0.01 0.05 -0.04 1.79 1.82 1prlC2 LYS 27 HG2 0.03 -0.01 -0.19 -0.04 1.46 1.26 1prlC2 LYS 27 HG3 0.07 -0.03 0.06 -0.04 1.46 1.52 1prlC2 LYS 27 HD2 0.02 0.03 -0.03 -0.04 1.69 1.67 1prlC2 LYS 27 HD3 0.02 0.00 -0.06 -0.04 1.68 1.60 1prlC2 LYS 27 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.94 1prlC2 LYS 27 HE3 0.03 0.04 -0.03 -0.04 2.99 2.99 1prlC2 LYS 28 H 0.06 0.03 -0.13 -0.55 8.42 7.83 1prlC2 LYS 28 HA 0.11 0.26 0.12 -0.75 4.32 4.06 1prlC2 LYS 28 HB2 -0.05 0.06 -0.32 -0.04 1.87 1.52 1prlC2 LYS 28 HB3 -0.02 -0.07 -0.00 -0.04 1.79 1.65 1prlC2 LYS 28 HG2 -0.01 -0.00 -0.36 -0.04 1.46 1.05 1prlC2 LYS 28 HG3 -0.02 0.09 0.10 -0.04 1.46 1.59 1prlC2 LYS 28 HD2 -0.10 0.02 0.03 -0.04 1.69 1.60 1prlC2 LYS 28 HD3 -0.11 -0.03 -0.01 -0.04 1.68 1.49 1prlC2 LYS 28 HE2 -0.03 -0.03 -0.10 -0.04 2.99 2.79 1prlC2 LYS 28 HE3 -0.04 0.00 -0.05 -0.04 2.99 2.87 1prlC2 GLY 29 H 0.05 0.43 0.23 -0.55 8.43 8.60 1prlC2 GLY 29 HA2 0.02 -0.03 0.38 -0.51 4.01 3.88 1prlC2 GLY 29 HA3 0.03 0.14 0.76 -0.51 4.01 4.43 1prlC2 GLU 30 H 0.09 0.46 -0.32 -0.55 8.60 8.29 1prlC2 GLU 30 HA 0.04 0.08 0.60 -0.75 4.29 4.25 1prlC2 GLU 30 HB2 0.10 0.00 0.10 -0.04 2.09 2.25 1prlC2 GLU 30 HB3 0.14 -0.03 0.02 -0.04 1.99 2.08 1prlC2 GLU 30 HG2 0.04 -0.10 0.21 -0.04 2.34 2.44 1prlC2 GLU 30 HG3 0.07 -0.04 0.08 -0.04 2.34 2.41 1prlC2 ARG 31 H 0.02 0.12 0.21 -0.55 8.46 8.27 1prlC2 ARG 31 HA 0.01 0.17 1.05 -0.75 4.34 4.82 1prlC2 ARG 31 HB2 0.02 -0.05 0.04 -0.04 1.90 1.86 1prlC2 ARG 31 HB3 0.03 0.10 0.11 -0.04 1.80 2.00 1prlC2 ARG 31 HG2 0.02 0.03 -0.07 -0.04 1.67 1.61 1prlC2 ARG 31 HG3 0.02 -0.00 -0.51 -0.04 1.67 1.13 1prlC2 ARG 31 HD2 0.02 -0.02 0.00 -0.04 3.22 3.18 1prlC2 ARG 31 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 1prlC2 LEU 32 H 0.02 0.51 0.26 -0.55 8.37 8.62 1prlC2 LEU 32 HA -0.03 0.19 0.70 -0.75 4.35 4.46 1prlC2 LEU 32 HB2 -0.08 -0.05 -0.17 -0.04 1.64 1.29 1prlC2 LEU 32 HB3 -0.05 -0.05 -0.17 -0.04 1.64 1.32 1prlC2 LEU 32 HG -0.07 0.22 -0.93 -0.04 1.64 0.81 1prlC2 LEU 32 HD13 -0.59 0.00 -0.31 -0.04 0.93 -0.01 1prlC2 LEU 32 HD23 -0.02 -0.00 -0.24 -0.04 0.89 0.59 1prlC2 GLN 33 H -0.00 0.41 0.07 -0.55 8.47 8.41 1prlC2 GLN 33 HA 0.04 0.14 0.91 -0.75 4.36 4.69 1prlC2 GLN 33 HB2 0.16 0.04 0.11 -0.04 2.15 2.41 1prlC2 GLN 33 HB3 0.23 -0.03 0.38 -0.04 2.02 2.56 1prlC2 GLN 33 HG2 0.06 -0.03 0.10 -0.04 2.40 2.48 1prlC2 GLN 33 HG3 0.01 0.20 -0.05 -0.04 2.39 2.51 1prlC2 GLN 33 HE21 0.01 -0.02 0.03 -0.04 6.97 6.95 1prlC2 GLN 33 HE22 -0.01 -0.00 0.04 -0.04 7.69 7.67 1prlC2 ILE 34 H -0.09 0.16 -0.02 -0.55 8.25 7.76 1prlC2 ILE 34 HA -0.15 -0.08 0.21 -0.75 4.18 3.41 1prlC2 ILE 34 HB -0.51 0.08 -0.06 -0.04 1.89 1.36 1prlC2 ILE 34 HG12 -0.40 -0.00 -0.00 -0.04 1.49 1.04 1prlC2 ILE 34 HG13 -2.38 0.04 -0.10 -0.04 1.21 -1.26 1prlC2 ILE 34 HG23 -0.70 -0.02 -0.16 -0.04 0.93 0.02 1prlC2 ILE 34 HD13 -0.13 -0.02 -0.16 -0.04 0.88 0.54 1prlC2 VAL 35 H -0.13 0.05 0.27 -0.55 8.24 7.88 1prlC2 VAL 35 HA -0.08 0.23 0.94 -0.75 4.13 4.47 1prlC2 VAL 35 HB -0.02 -0.11 0.37 -0.04 2.12 2.32 1prlC2 VAL 35 HG13 -0.03 -0.02 -0.05 -0.04 0.97 0.83 1prlC2 VAL 35 HG23 -0.02 -0.06 -0.10 -0.04 0.95 0.74 1prlC2 ASN 36 H -0.11 -0.04 0.27 -0.55 8.53 8.10 1prlC2 ASN 36 HA -0.14 0.28 0.92 -0.75 4.76 5.07 1prlC2 ASN 36 HB2 -0.02 -0.02 0.02 -0.04 2.88 2.82 1prlC2 ASN 36 HB3 -0.04 0.06 -0.06 -0.04 2.79 2.70 1prlC2 ASN 36 HD21 0.01 -0.00 -0.05 -0.04 7.03 6.95 1prlC2 ASN 36 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.67 1prlC2 ASN 37 H -0.38 -0.16 0.16 -0.55 8.53 7.60 1prlC2 ASN 37 HA -2.72 0.02 0.36 -0.75 4.76 1.66 1prlC2 ASN 37 HB2 -1.26 0.09 0.03 -0.04 2.88 1.70 1prlC2 ASN 37 HB3 -1.75 -0.06 -0.03 -0.04 2.79 0.90 1prlC2 ASN 37 HD21 -0.36 -0.02 0.04 -0.04 7.03 6.66 1prlC2 ASN 37 HD22 -0.26 0.06 -0.11 -0.04 7.74 7.39 1prlC2 THR 38 H -0.41 0.19 0.37 -0.55 8.28 7.88 1prlC2 THR 38 HA -0.08 -0.04 0.40 -0.75 4.39 3.92 1prlC2 THR 38 HB -0.08 -0.00 0.14 -0.04 4.32 4.34 1prlC2 THR 38 HG23 -0.09 -0.02 -0.35 -0.04 1.22 0.72 1prlC2 GLU 39 H 0.03 -0.01 -0.10 -0.55 8.60 7.98 1prlC2 GLU 39 HA 0.19 0.17 0.88 -0.75 4.29 4.78 1prlC2 GLU 39 HB2 0.06 -0.03 0.00 -0.04 2.09 2.08 1prlC2 GLU 39 HB3 0.09 -0.12 0.10 -0.04 1.99 2.03 1prlC2 GLU 39 HG2 0.07 0.12 -0.11 -0.04 2.34 2.39 1prlC2 GLU 39 HG3 0.05 -0.02 -0.02 -0.04 2.34 2.31 1prlC2 GLY 40 H 0.12 0.04 0.05 -0.55 8.43 8.10 1prlC2 GLY 40 HA2 0.10 -0.09 0.39 -0.51 4.01 3.90 1prlC2 GLY 40 HA3 0.21 0.18 0.48 -0.51 4.01 4.37 1prlC2 ASP 41 H 0.05 0.08 0.10 -0.55 8.40 8.08 1prlC2 ASP 41 HA -0.17 0.06 0.31 -0.75 4.63 4.09 1prlC2 ASP 41 HB2 0.05 -0.02 0.17 -0.04 2.71 2.86 1prlC2 ASP 41 HB3 0.15 0.01 -0.00 -0.04 2.70 2.81 1prlC2 TRP 42 H 0.19 0.02 -0.26 -0.55 7.97 7.37 1prlC2 TRP 42 HA -0.27 0.02 0.85 -0.75 4.62 4.47 1prlC2 TRP 42 HB2 -0.13 -0.06 0.09 -0.04 3.23 3.09 1prlC2 TRP 42 HB3 -0.04 0.07 -0.09 -0.04 3.23 3.14 1prlC2 TRP 42 HD1 -0.16 -0.06 -0.12 -0.04 7.22 6.83 1prlC2 TRP 42 HE1 -0.20 0.02 -0.06 -0.04 10.20 9.92 1prlC2 TRP 42 HE3 0.02 0.05 -0.49 -0.04 7.59 7.12 1prlC2 TRP 42 HZ2 -0.36 0.02 -0.05 -0.04 7.44 7.01 1prlC2 TRP 42 HZ3 -0.26 0.18 -0.21 -0.04 7.13 6.80 1prlC2 TRP 42 HH2 -1.33 0.02 -0.08 -0.04 7.19 5.76 1prlC2 TRP 43 H -0.18 0.27 0.23 -0.55 7.97 7.75 1prlC2 TRP 43 HA 0.11 0.20 0.60 -0.75 4.62 4.78 1prlC2 TRP 43 HB2 -0.04 0.05 0.06 -0.04 3.23 3.25 1prlC2 TRP 43 HB3 -0.04 -0.30 0.21 -0.04 3.23 3.05 1prlC2 TRP 43 HD1 0.01 0.13 -0.01 -0.04 7.22 7.31 1prlC2 TRP 43 HE1 -0.02 0.15 -0.30 -0.04 10.20 9.98 1prlC2 TRP 43 HE3 -0.14 -0.07 -0.09 -0.04 7.59 7.25 1prlC2 TRP 43 HZ2 0.00 0.05 -0.13 -0.04 7.44 7.32 1prlC2 TRP 43 HZ3 0.16 -0.03 -0.12 -0.04 7.13 7.10 1prlC2 TRP 43 HH2 0.15 0.03 -0.03 -0.04 7.19 7.30 1prlC2 LEU 44 H 0.25 0.02 0.22 -0.55 8.37 8.31 1prlC2 LEU 44 HA 0.13 0.16 0.80 -0.75 4.35 4.69 1prlC2 LEU 44 HB2 0.23 0.08 -0.14 -0.04 1.64 1.77 1prlC2 LEU 44 HB3 0.07 -0.08 0.15 -0.04 1.64 1.73 1prlC2 LEU 44 HG -0.14 0.11 -0.21 -0.04 1.64 1.35 1prlC2 LEU 44 HD13 -1.22 0.00 -0.15 -0.04 0.93 -0.48 1prlC2 LEU 44 HD23 -0.12 0.00 -0.06 -0.04 0.89 0.67 1prlC2 ALA 45 H 0.06 0.49 0.16 -0.55 8.40 8.57 1prlC2 ALA 45 HA -0.00 0.32 0.85 -0.75 4.34 4.75 1prlC2 ALA 45 HB3 -0.00 -0.05 -0.36 -0.04 1.41 0.96 1prlC2 HIS 46 H 0.08 0.43 0.19 -0.55 8.41 8.57 1prlC2 HIS 46 HA -0.01 0.23 1.07 -0.75 4.63 5.16 1prlC2 HIS 46 HB2 -0.02 0.04 0.16 -0.04 3.26 3.40 1prlC2 HIS 46 HB3 -0.02 0.04 0.20 -0.04 3.20 3.37 1prlC2 HIS 46 HD2 -0.01 -0.11 0.16 -0.04 6.97 6.97 1prlC2 HIS 46 HE1 0.00 -0.07 0.04 -0.04 7.75 7.67 1prlC2 SER 47 H -0.18 0.14 -0.07 -0.55 8.46 7.81 1prlC2 SER 47 HA -0.15 0.09 0.30 -0.75 4.49 3.97 1prlC2 SER 47 HB2 -0.16 -0.06 -0.15 -0.04 3.95 3.54 1prlC2 SER 47 HB3 -0.10 -0.16 0.11 -0.04 3.93 3.74 1prlC2 LEU 48 H -0.12 -0.02 0.18 -0.55 8.37 7.87 1prlC2 LEU 48 HA -0.09 0.28 0.85 -0.75 4.35 4.63 1prlC2 LEU 48 HB2 -0.02 -0.04 0.02 -0.04 1.64 1.56 1prlC2 LEU 48 HB3 0.01 0.04 0.07 -0.04 1.64 1.72 1prlC2 LEU 48 HG -0.07 -0.09 -0.20 -0.04 1.64 1.24 1prlC2 LEU 48 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.71 1prlC2 LEU 48 HD23 0.01 0.08 -0.13 -0.04 0.89 0.81 1prlC2 THR 49 H -0.05 -0.16 0.10 -0.55 8.28 7.62 1prlC2 THR 49 HA 0.00 0.13 0.38 -0.75 4.39 4.15 1prlC2 THR 49 HB -0.01 -0.13 0.22 -0.04 4.32 4.35 1prlC2 THR 49 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 1prlC2 THR 50 H 0.00 0.04 0.08 -0.55 8.28 7.85 1prlC2 THR 50 HA 0.03 0.20 0.66 -0.75 4.39 4.53 1prlC2 THR 50 HB 0.01 -0.02 0.07 -0.04 4.32 4.34 1prlC2 THR 50 HG23 0.01 0.04 0.01 -0.04 1.22 1.24 1prlC2 GLY 51 H 0.00 -0.17 -0.26 -0.55 8.43 7.45 1prlC2 GLY 51 HA2 0.17 0.06 0.09 -0.51 4.01 3.83 1prlC2 GLY 51 HA3 0.14 0.27 0.76 -0.51 4.01 4.67 1prlC2 GLN 52 H 0.18 0.31 0.16 -0.55 8.47 8.58 1prlC2 GLN 52 HA 0.04 0.12 0.37 -0.75 4.36 4.13 1prlC2 GLN 52 HB2 -0.02 -0.19 -0.38 -0.04 2.15 1.51 1prlC2 GLN 52 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1prlC2 GLN 52 HG2 0.02 0.15 0.38 -0.04 2.40 2.91 1prlC2 GLN 52 HG3 0.01 -0.09 0.06 -0.04 2.39 2.33 1prlC2 GLN 52 HE21 0.01 -0.03 0.04 -0.04 6.97 6.95 1prlC2 GLN 52 HE22 0.01 0.00 0.05 -0.04 7.69 7.71 1prlC2 THR 53 H 0.01 0.28 0.22 -0.55 8.28 8.24 1prlC2 THR 53 HA 0.01 0.28 0.94 -0.75 4.39 4.86 1prlC2 THR 53 HB -0.00 -0.07 -0.13 -0.04 4.32 4.07 1prlC2 THR 53 HG23 -0.12 -0.01 -0.14 -0.04 1.22 0.92 1prlC2 GLY 54 H -0.05 0.44 0.25 -0.55 8.43 8.52 1prlC2 GLY 54 HA2 -0.04 0.52 0.77 -0.51 4.01 4.75 1prlC2 GLY 54 HA3 0.08 -0.05 0.42 -0.51 4.01 3.95 1prlC2 TYR 55 H 0.10 0.27 0.26 -0.55 8.29 8.37 1prlC2 TYR 55 HA 0.27 0.15 0.78 -0.75 4.56 5.00 1prlC2 TYR 55 HB2 0.22 -0.12 0.08 -0.04 3.06 3.19 1prlC2 TYR 55 HB3 0.42 0.09 -0.02 -0.04 2.98 3.43 1prlC2 TYR 55 HD2 0.13 0.10 -0.19 -0.04 7.15 7.16 1prlC2 TYR 55 HE2 0.07 -0.01 -0.05 -0.04 6.85 6.81 1prlC2 ILE 56 H 0.42 0.36 0.05 -0.55 8.25 8.53 1prlC2 ILE 56 HA 0.57 0.23 0.85 -0.75 4.18 5.08 1prlC2 ILE 56 HB 0.37 0.05 -0.08 -0.04 1.89 2.19 1prlC2 ILE 56 HG12 0.11 -0.03 -0.34 -0.04 1.49 1.19 1prlC2 ILE 56 HG13 0.05 0.00 -0.24 -0.04 1.21 0.98 1prlC2 ILE 56 HG23 0.33 0.01 -0.39 -0.04 0.93 0.84 1prlC2 ILE 56 HD13 0.23 -0.04 -0.26 -0.04 0.88 0.77 1prlC2 PRO 57 HA -2.32 0.08 0.44 -0.51 4.44 2.13 1prlC2 PRO 57 HB2 -1.05 -0.17 0.07 -0.04 2.28 1.09 1prlC2 PRO 57 HB3 -1.70 0.10 0.08 -0.04 2.02 0.46 1prlC2 PRO 57 HG2 -0.53 0.05 0.07 -0.04 2.03 1.58 1prlC2 PRO 57 HG3 -1.52 0.08 0.04 -0.04 2.03 0.59 1prlC2 PRO 57 HD2 0.27 0.15 0.16 -0.04 3.68 4.22 1prlC2 PRO 57 HD3 -0.92 0.22 0.13 -0.04 3.65 3.04 1prlC2 SER 58 H -1.13 0.35 0.34 -0.55 8.46 7.48 1prlC2 SER 58 HA -1.13 0.05 0.39 -0.75 4.49 3.04 1prlC2 SER 58 HB2 -2.91 -0.01 0.13 -0.04 3.95 1.12 1prlC2 SER 58 HB3 -1.50 0.44 0.33 -0.04 3.93 3.15 1prlC2 ASN 59 H -0.62 -0.08 -0.60 -0.55 8.53 6.68 1prlC2 ASN 59 HA -0.20 0.28 0.83 -0.75 4.76 4.92 1prlC2 ASN 59 HB2 -0.36 -0.07 0.01 -0.04 2.88 2.42 1prlC2 ASN 59 HB3 -0.17 0.01 -0.07 -0.04 2.79 2.52 1prlC2 ASN 59 HD21 -0.13 -0.02 -0.00 -0.04 7.03 6.84 1prlC2 ASN 59 HD22 -0.10 0.01 0.02 -0.04 7.74 7.62 1prlC2 TYR 60 H -0.17 0.28 -0.24 -0.55 8.29 7.60 1prlC2 TYR 60 HA -0.25 0.17 0.69 -0.75 4.56 4.42 1prlC2 TYR 60 HB2 0.01 0.06 0.10 -0.04 3.06 3.20 1prlC2 TYR 60 HB3 0.31 0.01 0.16 -0.04 2.98 3.43 1prlC2 TYR 60 HD2 -0.20 -0.01 -0.53 -0.04 7.15 6.37 1prlC2 TYR 60 HE2 -0.07 0.03 -0.09 -0.04 6.85 6.68 1prlC2 VAL 61 H 0.06 0.26 -0.56 -0.55 8.24 7.46 1prlC2 VAL 61 HA 0.19 -0.01 0.83 -0.75 4.13 4.39 1prlC2 VAL 61 HB 0.07 0.00 -0.22 -0.04 2.12 1.93 1prlC2 VAL 61 HG13 0.18 0.00 -0.22 -0.04 0.97 0.89 1prlC2 VAL 61 HG23 0.38 0.04 -0.23 -0.04 0.95 1.09 1prlC2 ALA 62 H 0.10 0.49 0.27 -0.55 8.40 8.71 1prlC2 ALA 62 HA 0.07 0.26 0.84 -0.75 4.34 4.75 1prlC2 ALA 62 HB3 0.01 0.02 -0.08 -0.04 1.41 1.32 1prlC2 PRO 63 HA -2.58 0.03 0.42 -0.51 4.44 1.80 1prlC2 PRO 63 HB2 -0.25 0.05 0.22 -0.04 2.28 2.26 1prlC2 PRO 63 HB3 -0.31 0.02 0.10 -0.04 2.02 1.78 1prlC2 PRO 63 HG2 -0.03 0.04 0.11 -0.04 2.03 2.12 1prlC2 PRO 63 HG3 0.14 0.05 0.08 -0.04 2.03 2.27 1prlC2 PRO 63 HD2 -0.04 0.12 0.17 -0.04 3.68 3.89 1prlC2 PRO 63 HD3 0.13 0.21 0.16 -0.04 3.65 4.11 1prlC2 SER 64 H -0.51 0.22 0.42 -0.55 8.46 8.04 1prlC2 SER 64 HA -0.15 0.08 0.22 -0.75 4.49 3.89 1prlC2 SER 64 HB2 -0.08 -0.01 0.10 -0.04 3.95 3.92 1prlC2 SER 64 HB3 -0.14 0.12 -0.62 -0.04 3.93 3.25