============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 4 0.840 -45.182 -17.525 -26.880 -99.200 -91.000 PHE 5 1.000 -43.733 -18.329 -35.095 -99.200 -91.000 TYR 11 0.840 -39.782 -21.832 -26.706 -99.200 -91.000 HIS 15 0.900 -36.364 -17.775 -24.553 -99.200 -91.000 TRP 27 1.040 -39.534 -29.353 -18.370 -99.200 -91.000 TRP6 27 1.020 -41.784 -28.730 -18.076 -99.200 -91.000 TYR 37 0.840 -49.170 -32.017 -18.847 -99.200 -91.000 HIS 52 0.900 -35.618 -29.815 -21.486 -99.200 -91.000 TYR 54 0.840 -33.237 -26.241 -22.249 -99.200 -91.000 TRP 65 1.040 -46.740 -24.732 -18.555 -99.200 -91.000 TRP6 65 1.020 -46.434 -26.472 -16.983 -99.200 -91.000 HIS 67 0.900 -44.270 -28.785 -13.020 -99.200 -91.000 TRP 76 1.040 -48.648 -23.812 -12.795 -99.200 -91.000 TRP6 76 1.020 -49.029 -22.330 -14.592 -99.200 -91.000 TYR 78 0.840 -49.077 -18.858 -17.971 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pmlC1 SER -1 HA 0.05 -0.04 0.25 -0.75 4.49 4.00 1pmlC1 SER -1 HB2 -0.07 -0.10 0.22 -0.04 3.95 3.96 1pmlC1 SER -1 HB3 0.13 -0.02 0.04 -0.04 3.93 4.04 1pmlC1 ASP 0 H 0.06 0.12 0.14 -0.55 8.40 8.17 1pmlC1 ASP 0 HA 0.29 0.17 0.72 -0.75 4.63 5.06 1pmlC1 ASP 0 HB2 0.04 -0.00 -0.02 -0.04 2.71 2.69 1pmlC1 ASP 0 HB3 0.09 0.01 0.15 -0.04 2.70 2.90 1pmlC1 CYS 1 H 0.09 0.11 -0.02 -0.55 8.50 8.13 1pmlC1 CYS 1 HA -0.06 0.23 0.39 -0.75 4.58 4.38 1pmlC1 CYS 1 HB2 -0.28 0.09 -0.19 -0.04 2.97 2.55 1pmlC1 CYS 1 HB3 -0.11 0.15 -0.14 -0.04 2.97 2.83 1pmlC1 TYR 2 H -0.36 0.56 0.23 -0.55 8.29 8.16 1pmlC1 TYR 2 HA -0.06 0.13 0.91 -0.75 4.56 4.79 1pmlC1 TYR 2 HB2 -0.02 -0.07 0.06 -0.04 3.06 2.98 1pmlC1 TYR 2 HB3 -0.33 0.02 -0.08 -0.04 2.98 2.55 1pmlC1 TYR 2 HD2 -0.16 -0.02 -0.43 -0.04 7.15 6.49 1pmlC1 TYR 2 HE2 -0.09 0.23 -0.23 -0.04 6.85 6.71 1pmlC1 PHE 3 H 0.11 0.15 0.18 -0.55 8.34 8.22 1pmlC1 PHE 3 HA -0.06 0.12 0.64 -0.75 4.62 4.57 1pmlC1 PHE 3 HB2 0.07 -0.02 0.03 -0.04 3.15 3.19 1pmlC1 PHE 3 HB3 0.03 0.01 0.03 -0.04 3.06 3.09 1pmlC1 PHE 3 HD2 0.01 -0.01 -0.00 -0.04 7.28 7.24 1pmlC1 PHE 3 HE2 0.00 0.05 -0.06 -0.04 7.38 7.33 1pmlC1 PHE 3 HZ 0.00 0.03 -0.05 -0.04 7.32 7.26 1pmlC1 GLY 4 H 0.21 0.16 0.16 -0.55 8.43 8.41 1pmlC1 GLY 4 HA2 0.12 0.11 0.34 -0.51 4.01 4.07 1pmlC1 GLY 4 HA3 0.15 -0.02 0.47 -0.51 4.01 4.10 1pmlC1 ASN 5 H 0.13 0.09 0.17 -0.55 8.53 8.37 1pmlC1 ASN 5 HA 0.17 0.38 0.67 -0.75 4.76 5.22 1pmlC1 ASN 5 HB2 0.06 0.20 -0.01 -0.04 2.88 3.08 1pmlC1 ASN 5 HB3 0.07 -0.02 0.01 -0.04 2.79 2.81 1pmlC1 ASN 5 HD21 0.04 -0.08 -0.04 -0.04 7.03 6.92 1pmlC1 ASN 5 HD22 0.04 0.24 -0.08 -0.04 7.74 7.90 1pmlC1 GLY 6 H 0.26 0.25 -0.09 -0.55 8.43 8.30 1pmlC1 GLY 6 HA2 0.26 0.03 0.35 -0.51 4.01 4.14 1pmlC1 GLY 6 HA3 -0.07 0.07 0.28 -0.51 4.01 3.78 1pmlC1 SER 7 H 0.11 0.00 0.05 -0.55 8.46 8.07 1pmlC1 SER 7 HA 0.04 0.33 0.70 -0.75 4.49 4.80 1pmlC1 SER 7 HB2 0.03 0.07 0.01 -0.04 3.95 4.02 1pmlC1 SER 7 HB3 0.03 0.01 0.07 -0.04 3.93 4.00 1pmlC1 ALA 8 H 0.13 -0.10 -0.04 -0.55 8.40 7.85 1pmlC1 ALA 8 HA 0.05 0.30 0.78 -0.75 4.34 4.71 1pmlC1 ALA 8 HB3 0.10 -0.02 0.03 -0.04 1.41 1.48 1pmlC1 TYR 9 H 0.21 -0.05 -0.41 -0.55 8.29 7.49 1pmlC1 TYR 9 HA 0.05 -0.03 0.42 -0.75 4.56 4.25 1pmlC1 TYR 9 HB2 0.09 -0.16 0.08 -0.04 3.06 3.02 1pmlC1 TYR 9 HB3 -0.00 0.23 0.04 -0.04 2.98 3.20 1pmlC1 TYR 9 HD2 0.04 0.13 -0.14 -0.04 7.15 7.14 1pmlC1 TYR 9 HE2 0.10 0.16 -0.16 -0.04 6.85 6.91 1pmlC1 ARG 10 H -0.72 0.02 0.05 -0.55 8.46 7.25 1pmlC1 ARG 10 HA -0.25 0.27 0.69 -0.75 4.34 4.30 1pmlC1 ARG 10 HB2 -0.19 -0.08 0.11 -0.04 1.90 1.69 1pmlC1 ARG 10 HB3 -0.16 -0.01 0.21 -0.04 1.80 1.80 1pmlC1 ARG 10 HG2 -0.09 0.14 -0.51 -0.04 1.67 1.17 1pmlC1 ARG 10 HG3 -0.08 -0.09 -0.05 -0.04 1.67 1.42 1pmlC1 ARG 10 HD2 -0.06 -0.07 -0.04 -0.04 3.22 3.00 1pmlC1 ARG 10 HD3 -0.09 -0.03 0.08 -0.04 3.22 3.14 1pmlC1 GLY 11 H -2.16 0.05 0.07 -0.55 8.43 5.84 1pmlC1 GLY 11 HA2 -0.35 0.16 0.66 -0.51 4.01 3.97 1pmlC1 GLY 11 HA3 -0.31 0.03 0.37 -0.51 4.01 3.59 1pmlC1 THR 12 H -0.23 0.17 0.19 -0.55 8.28 7.87 1pmlC1 THR 12 HA -1.33 0.16 0.64 -0.75 4.39 3.12 1pmlC1 THR 12 HB -0.73 -0.02 0.12 -0.04 4.32 3.64 1pmlC1 THR 12 HG23 -0.66 0.01 -0.07 -0.04 1.22 0.47 1pmlC1 HIS 13 H 0.20 -0.01 -0.11 -0.55 8.41 7.94 1pmlC1 HIS 13 HA 0.07 0.06 0.29 -0.75 4.63 4.28 1pmlC1 HIS 13 HB2 0.15 -0.00 -0.04 -0.04 3.26 3.33 1pmlC1 HIS 13 HB3 0.08 -0.04 0.01 -0.04 3.20 3.20 1pmlC1 HIS 13 HD2 0.04 0.00 0.03 -0.04 6.97 7.00 1pmlC1 HIS 13 HE1 0.09 -0.00 0.14 -0.04 7.75 7.93 1pmlC1 SER 14 H 0.19 0.02 0.18 -0.55 8.46 8.31 1pmlC1 SER 14 HA 0.18 0.07 0.51 -0.75 4.49 4.49 1pmlC1 SER 14 HB2 0.18 0.33 0.15 -0.04 3.95 4.58 1pmlC1 SER 14 HB3 0.32 0.19 -0.61 -0.04 3.93 3.78 1pmlC1 LEU 15 H 0.13 0.05 0.18 -0.55 8.37 8.18 1pmlC1 LEU 15 HA 0.06 0.37 1.00 -0.75 4.35 5.03 1pmlC1 LEU 15 HB2 0.07 -0.06 0.09 -0.04 1.64 1.71 1pmlC1 LEU 15 HB3 0.05 0.11 0.02 -0.04 1.64 1.78 1pmlC1 LEU 15 HG 0.07 -0.13 -0.23 -0.04 1.64 1.31 1pmlC1 LEU 15 HD13 0.06 -0.00 -0.01 -0.04 0.93 0.93 1pmlC1 LEU 15 HD23 0.04 0.04 -0.10 -0.04 0.89 0.84 1pmlC1 THR 16 H 0.04 0.78 0.11 -0.55 8.28 8.67 1pmlC1 THR 16 HA 0.08 0.12 0.63 -0.75 4.39 4.47 1pmlC1 THR 16 HB 0.05 0.07 -0.08 -0.04 4.32 4.32 1pmlC1 THR 16 HG23 0.05 0.05 -0.37 -0.04 1.22 0.91 1pmlC1 GLU 17 H 0.07 0.60 0.15 -0.55 8.60 8.88 1pmlC1 GLU 17 HA 0.03 0.11 0.37 -0.75 4.29 4.05 1pmlC1 GLU 17 HB2 0.06 -0.02 0.10 -0.04 2.09 2.19 1pmlC1 GLU 17 HB3 0.03 0.01 -0.08 -0.04 1.99 1.91 1pmlC1 GLU 17 HG2 0.03 -0.00 -0.04 -0.04 2.34 2.28 1pmlC1 GLU 17 HG3 0.06 0.08 -0.32 -0.04 2.34 2.12 1pmlC1 SER 18 H 0.01 0.05 -0.22 -0.55 8.46 7.76 1pmlC1 SER 18 HA -0.00 0.16 0.45 -0.75 4.49 4.35 1pmlC1 SER 18 HB2 -0.02 0.05 0.16 -0.04 3.95 4.11 1pmlC1 SER 18 HB3 -0.03 0.02 0.07 -0.04 3.93 3.95 1pmlC1 GLY 19 H 0.02 0.38 -0.68 -0.55 8.43 7.61 1pmlC1 GLY 19 HA2 0.02 0.08 0.25 -0.51 4.01 3.85 1pmlC1 GLY 19 HA3 0.01 0.08 0.37 -0.51 4.01 3.96 1pmlC1 ALA 20 H 0.01 -0.03 -0.59 -0.55 8.40 7.24 1pmlC1 ALA 20 HA 0.01 0.13 0.53 -0.75 4.34 4.26 1pmlC1 ALA 20 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.36 1pmlC1 SER 21 H 0.01 0.14 0.20 -0.55 8.46 8.25 1pmlC1 SER 21 HA 0.03 0.26 0.87 -0.75 4.49 4.90 1pmlC1 SER 21 HB2 0.01 -0.06 0.12 -0.04 3.95 3.98 1pmlC1 SER 21 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.86 1pmlC1 CYS 22 H 0.02 0.66 0.27 -0.55 8.50 8.90 1pmlC1 CYS 22 HA -0.05 0.05 0.32 -0.75 4.58 4.14 1pmlC1 CYS 22 HB2 -0.01 0.10 0.18 -0.04 2.97 3.20 1pmlC1 CYS 22 HB3 -0.19 0.07 -0.06 -0.04 2.97 2.75 1pmlC1 LEU 23 H -0.13 0.61 0.27 -0.55 8.37 8.58 1pmlC1 LEU 23 HA -0.08 0.08 0.60 -0.75 4.35 4.20 1pmlC1 LEU 23 HB2 -0.10 -0.01 -0.07 -0.04 1.64 1.42 1pmlC1 LEU 23 HB3 -0.09 0.02 -0.02 -0.04 1.64 1.52 1pmlC1 LEU 23 HG -0.03 -0.05 -0.12 -0.04 1.64 1.40 1pmlC1 LEU 23 HD13 -0.02 -0.03 -0.24 -0.04 0.93 0.60 1pmlC1 LEU 23 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 1pmlC1 PRO 24 HA -0.15 0.26 0.55 -0.51 4.44 4.59 1pmlC1 PRO 24 HB2 -0.05 -0.16 -0.03 -0.04 2.28 2.00 1pmlC1 PRO 24 HB3 -0.06 0.05 -0.08 -0.04 2.02 1.89 1pmlC1 PRO 24 HG2 -0.04 -0.05 0.04 -0.04 2.03 1.94 1pmlC1 PRO 24 HG3 -0.04 0.09 0.02 -0.04 2.03 2.06 1pmlC1 PRO 24 HD2 -0.06 0.00 0.20 -0.04 3.68 3.78 1pmlC1 PRO 24 HD3 -0.06 0.26 0.23 -0.04 3.65 4.04 1pmlC1 TRP 25 H 0.03 0.62 0.44 -0.55 7.97 8.51 1pmlC1 TRP 25 HA 0.01 0.09 0.46 -0.75 4.62 4.43 1pmlC1 TRP 25 HB2 -0.23 0.23 0.13 -0.04 3.23 3.32 1pmlC1 TRP 25 HB3 -0.06 -0.16 0.03 -0.04 3.23 3.00 1pmlC1 TRP 25 HD1 -0.25 -0.03 -0.06 -0.04 7.22 6.84 1pmlC1 TRP 25 HE1 0.06 0.90 -0.01 -0.04 10.20 11.12 1pmlC1 TRP 25 HE3 0.03 0.00 -0.06 -0.04 7.59 7.52 1pmlC1 TRP 25 HZ2 -0.43 -0.01 0.20 -0.04 7.44 7.16 1pmlC1 TRP 25 HZ3 -0.54 0.01 -0.02 -0.04 7.13 6.53 1pmlC1 TRP 25 HH2 -1.92 -0.03 -0.05 -0.04 7.19 5.15 1pmlC1 ASN 26 H 0.03 0.13 -0.18 -0.55 8.53 7.96 1pmlC1 ASN 26 HA 0.04 0.13 0.66 -0.75 4.76 4.84 1pmlC1 ASN 26 HB2 0.00 0.02 0.07 -0.04 2.88 2.93 1pmlC1 ASN 26 HB3 -0.00 0.01 -0.13 -0.04 2.79 2.62 1pmlC1 ASN 26 HD21 -0.02 0.02 -0.04 -0.04 7.03 6.95 1pmlC1 ASN 26 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 1pmlC1 SER 27 H -0.01 0.49 -0.50 -0.55 8.46 7.89 1pmlC1 SER 27 HA -0.02 0.01 0.39 -0.75 4.49 4.12 1pmlC1 SER 27 HB2 -0.04 0.13 0.11 -0.04 3.95 4.10 1pmlC1 SER 27 HB3 -0.04 0.04 0.05 -0.04 3.93 3.93 1pmlC1 MET 28 H -0.01 0.19 0.20 -0.55 8.47 8.30 1pmlC1 MET 28 HA -0.01 0.11 0.35 -0.75 4.52 4.22 1pmlC1 MET 28 HB2 -0.01 0.04 0.16 -0.04 2.15 2.30 1pmlC1 MET 28 HB3 -0.01 0.01 0.03 -0.04 2.03 2.01 1pmlC1 MET 28 HG2 -0.01 0.01 0.04 -0.04 2.63 2.63 1pmlC1 MET 28 HG3 -0.01 0.00 0.18 -0.04 2.56 2.70 1pmlC1 MET 28 HE3 -0.00 0.00 0.02 -0.04 2.10 2.08 1pmlC1 ILE 29 H -0.02 -0.01 -0.76 -0.55 8.25 6.91 1pmlC1 ILE 29 HA -0.02 0.19 0.59 -0.75 4.18 4.18 1pmlC1 ILE 29 HB -0.02 -0.02 -0.01 -0.04 1.89 1.79 1pmlC1 ILE 29 HG12 -0.03 0.06 -0.01 -0.04 1.49 1.47 1pmlC1 ILE 29 HG13 -0.02 0.02 0.01 -0.04 1.21 1.18 1pmlC1 ILE 29 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 1pmlC1 ILE 29 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.70 1pmlC1 LEU 30 H -0.04 0.50 -0.16 -0.55 8.37 8.12 1pmlC1 LEU 30 HA -0.13 0.12 0.48 -0.75 4.35 4.06 1pmlC1 LEU 30 HB2 -0.03 0.16 0.01 -0.04 1.64 1.75 1pmlC1 LEU 30 HB3 -0.14 -0.06 0.04 -0.04 1.64 1.43 1pmlC1 LEU 30 HG -0.08 -0.09 -0.06 -0.04 1.64 1.37 1pmlC1 LEU 30 HD13 0.03 0.05 0.01 -0.04 0.93 0.97 1pmlC1 LEU 30 HD23 -0.38 -0.00 -0.13 -0.04 0.89 0.33 1pmlC1 ILE 31 H -0.02 0.05 -0.65 -0.55 8.25 7.08 1pmlC1 ILE 31 HA -0.01 -0.03 0.40 -0.75 4.18 3.79 1pmlC1 ILE 31 HB -0.01 0.27 0.05 -0.04 1.89 2.16 1pmlC1 ILE 31 HG12 -0.00 -0.04 0.01 -0.04 1.49 1.42 1pmlC1 ILE 31 HG13 -0.01 0.01 0.03 -0.04 1.21 1.20 1pmlC1 ILE 31 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1pmlC1 ILE 31 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.81 1pmlC1 GLY 32 H -0.01 0.12 0.17 -0.55 8.43 8.17 1pmlC1 GLY 32 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.78 1pmlC1 GLY 32 HA3 -0.01 0.15 0.66 -0.51 4.01 4.30 1pmlC1 LYS 33 H -0.01 0.63 -0.16 -0.55 8.42 8.32 1pmlC1 LYS 33 HA 0.03 0.08 0.55 -0.75 4.32 4.23 1pmlC1 LYS 33 HB2 -0.03 0.14 -0.03 -0.04 1.87 1.91 1pmlC1 LYS 33 HB3 0.11 -0.18 0.01 -0.04 1.79 1.68 1pmlC1 LYS 33 HG2 -0.10 0.10 -0.09 -0.04 1.46 1.33 1pmlC1 LYS 33 HG3 -0.38 -0.04 -0.02 -0.04 1.46 0.98 1pmlC1 LYS 33 HD2 0.09 -0.10 0.02 -0.04 1.69 1.67 1pmlC1 LYS 33 HD3 0.02 0.05 -0.12 -0.04 1.68 1.58 1pmlC1 LYS 33 HE2 0.00 0.06 -0.07 -0.04 2.99 2.94 1pmlC1 LYS 33 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1pmlC1 VAL 34 H 0.10 0.07 0.11 -0.55 8.24 7.97 1pmlC1 VAL 34 HA -0.10 0.19 0.73 -0.75 4.13 4.19 1pmlC1 VAL 34 HB -0.14 -0.03 0.08 -0.04 2.12 1.99 1pmlC1 VAL 34 HG13 -0.62 0.00 -0.10 -0.04 0.97 0.21 1pmlC1 VAL 34 HG23 -0.05 0.02 -0.06 -0.04 0.95 0.82 1pmlC1 TYR 35 H 0.37 0.05 0.03 -0.55 8.29 8.19 1pmlC1 TYR 35 HA 0.18 0.16 0.85 -0.75 4.56 4.99 1pmlC1 TYR 35 HB2 0.69 -0.03 0.13 -0.04 3.06 3.81 1pmlC1 TYR 35 HB3 0.32 0.05 0.01 -0.04 2.98 3.32 1pmlC1 TYR 35 HD2 0.11 -0.00 -0.05 -0.04 7.15 7.16 1pmlC1 TYR 35 HE2 0.02 0.04 -0.07 -0.04 6.85 6.80 1pmlC1 THR 37 H 0.17 0.40 0.06 -0.55 8.28 8.36 1pmlC1 THR 37 HA 0.48 0.21 0.69 -0.75 4.39 5.01 1pmlC1 THR 37 HB 0.14 0.22 0.09 -0.04 4.32 4.73 1pmlC1 THR 37 HG23 0.10 0.06 -0.45 -0.04 1.22 0.89 1pmlC1 ALA 38 H 0.17 0.51 -0.01 -0.55 8.40 8.52 1pmlC1 ALA 38 HA -0.01 0.35 0.38 -0.75 4.34 4.31 1pmlC1 ALA 38 HB3 0.03 -0.02 -0.19 -0.04 1.41 1.18 1pmlC1 GLN 40 H 0.05 -0.02 -0.62 -0.55 8.47 7.33 1pmlC1 GLN 40 HA 0.00 0.22 0.78 -0.75 4.36 4.61 1pmlC1 ASN 41 H 0.02 0.29 -0.18 -0.55 8.53 8.10 1pmlC1 ASN 41 HA -0.04 0.09 0.44 -0.75 4.76 4.50 1pmlC1 ASN 41 HB2 -0.01 0.10 0.30 -0.04 2.88 3.22 1pmlC1 ASN 41 HB3 -0.00 -0.12 0.09 -0.04 2.79 2.72 1pmlC1 ASN 41 HD21 -0.26 -0.08 0.03 -0.04 7.03 6.68 1pmlC1 ASN 41 HD22 -0.24 0.65 0.24 -0.04 7.74 8.35 1pmlC1 PRO 42 HA -0.01 0.16 0.39 -0.51 4.44 4.47 1pmlC1 PRO 42 HB2 -0.01 0.01 0.01 -0.04 2.28 2.25 1pmlC1 PRO 42 HB3 -0.01 0.04 0.15 -0.04 2.02 2.16 1pmlC1 PRO 42 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 1pmlC1 PRO 42 HG3 -0.02 0.06 0.12 -0.04 2.03 2.14 1pmlC1 PRO 42 HD2 -0.05 0.08 0.24 -0.04 3.68 3.91 1pmlC1 PRO 42 HD3 -0.03 0.19 0.26 -0.04 3.65 4.02 1pmlC1 SER 43 H -0.01 0.11 -0.28 -0.55 8.46 7.74 1pmlC1 SER 43 HA -0.00 0.22 0.86 -0.75 4.49 4.81 1pmlC1 SER 43 HB2 0.03 0.04 0.00 -0.04 3.95 3.98 1pmlC1 SER 43 HB3 0.01 -0.02 0.10 -0.04 3.93 3.98 1pmlC1 ALA 44 H -0.02 0.09 -0.02 -0.55 8.40 7.91 1pmlC1 ALA 44 HA -0.02 -0.01 0.42 -0.75 4.34 3.99 1pmlC1 ALA 44 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 1pmlC1 GLN 44 H -0.02 0.15 -0.28 -0.55 8.47 7.77 1pmlC1 GLN 44 HA -0.03 0.03 0.28 -0.75 4.36 3.88 1pmlC1 ALA 44 H -0.02 0.09 -0.02 -0.55 8.40 7.91 1pmlC1 ALA 44 HA -0.02 -0.01 0.42 -0.75 4.34 3.99 1pmlC1 ALA 44 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 1pmlC1 LEU 44 H -0.04 0.38 -0.42 -0.55 8.37 7.74 1pmlC1 LEU 44 HA -0.07 0.15 0.64 -0.75 4.35 4.32 1pmlC1 LEU 44 HB2 -0.10 -0.02 -0.09 -0.04 1.64 1.38 1pmlC1 LEU 44 HB3 -0.13 -0.07 0.06 -0.04 1.64 1.47 1pmlC1 LEU 44 HG 0.00 -0.03 -0.15 -0.04 1.64 1.41 1pmlC1 LEU 44 HD13 0.11 -0.05 -0.17 -0.04 0.93 0.78 1pmlC1 LEU 44 HD23 0.00 -0.01 0.06 -0.04 0.89 0.91 1pmlC1 GLY 45 H -0.07 0.48 -0.18 -0.55 8.43 8.11 1pmlC1 GLY 45 HA2 -0.03 -0.05 0.30 -0.51 4.01 3.72 1pmlC1 GLY 45 HA3 -0.07 0.07 0.42 -0.51 4.01 3.92 1pmlC1 LEU 46 H -0.18 0.51 -0.13 -0.55 8.37 8.03 1pmlC1 LEU 46 HA -0.84 0.15 0.61 -0.75 4.35 3.51 1pmlC1 LEU 46 HB2 -0.21 -0.04 0.02 -0.04 1.64 1.36 1pmlC1 LEU 46 HB3 -0.47 -0.08 -0.18 -0.04 1.64 0.86 1pmlC1 LEU 46 HG -0.36 0.03 -0.28 -0.04 1.64 0.99 1pmlC1 LEU 46 HD13 -0.04 -0.03 -0.15 -0.04 0.93 0.66 1pmlC1 LEU 46 HD23 -1.61 0.04 -0.18 -0.04 0.89 -0.90 1pmlC1 GLY 47 H -0.52 0.24 -0.15 -0.55 8.43 7.45 1pmlC1 GLY 47 HA2 -0.10 0.25 0.83 -0.51 4.01 4.47 1pmlC1 GLY 47 HA3 -0.10 0.01 0.23 -0.51 4.01 3.63 1pmlC1 LYS 48 H -0.08 0.21 0.07 -0.55 8.42 8.06 1pmlC1 LYS 48 HA -0.08 0.03 0.49 -0.75 4.32 4.00 1pmlC1 LYS 48 HB2 0.00 0.03 0.19 -0.04 1.87 2.05 1pmlC1 LYS 48 HB3 -0.01 0.03 0.18 -0.04 1.79 1.94 1pmlC1 LYS 48 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.37 1pmlC1 LYS 48 HG3 -0.02 -0.01 0.08 -0.04 1.46 1.46 1pmlC1 LYS 48 HD2 -0.00 0.01 0.04 -0.04 1.69 1.69 1pmlC1 LYS 48 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1pmlC1 LYS 48 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 1pmlC1 LYS 48 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 1pmlC1 HIS 48 H -0.37 0.57 0.15 -0.55 8.41 8.22 1pmlC1 HIS 48 HA -0.20 0.14 0.52 -0.75 4.63 4.33 1pmlC1 HIS 48 HB2 -1.42 -0.10 0.16 -0.04 3.26 1.87 1pmlC1 HIS 48 HB3 -0.36 0.13 -0.04 -0.04 3.20 2.90 1pmlC1 HIS 48 HD2 -0.01 -0.00 -0.26 -0.04 6.97 6.65 1pmlC1 HIS 48 HE1 -0.14 0.29 0.05 -0.04 7.75 7.91 1pmlC1 ASN 49 H -0.38 0.21 0.08 -0.55 8.53 7.90 1pmlC1 ASN 49 HA -0.08 0.16 0.65 -0.75 4.76 4.74 1pmlC1 ASN 49 HB2 -0.11 0.12 -0.55 -0.04 2.88 2.30 1pmlC1 ASN 49 HB3 -0.07 -0.14 -0.34 -0.04 2.79 2.20 1pmlC1 ASN 49 HD21 0.05 -0.07 0.02 -0.04 7.03 6.99 1pmlC1 ASN 49 HD22 -0.01 0.63 0.06 -0.04 7.74 8.37 1pmlC1 TYR 50 H 0.40 -0.01 -0.07 -0.55 8.29 8.06 1pmlC1 TYR 50 HA 0.19 0.30 0.51 -0.75 4.56 4.80 1pmlC1 TYR 50 HB2 -0.13 -0.01 -0.00 -0.04 3.06 2.87 1pmlC1 TYR 50 HB3 0.06 0.25 0.01 -0.04 2.98 3.25 1pmlC1 TYR 50 HD2 -0.31 0.15 -0.13 -0.04 7.15 6.82 1pmlC1 TYR 50 HE2 -0.05 0.01 -0.02 -0.04 6.85 6.75 1pmlC1 CYS 51 H 0.36 0.48 0.12 -0.55 8.50 8.92 1pmlC1 CYS 51 HA 0.24 0.17 0.32 -0.75 4.58 4.56 1pmlC1 CYS 51 HB2 0.28 -0.05 -0.05 -0.04 2.97 3.10 1pmlC1 CYS 51 HB3 0.07 -0.08 -0.20 -0.04 2.97 2.72 1pmlC1 ARG 52 H 0.13 0.51 0.39 -0.55 8.46 8.94 1pmlC1 ARG 52 HA 0.02 0.22 0.68 -0.75 4.34 4.51 1pmlC1 ARG 52 HB2 -0.85 -0.10 0.05 -0.04 1.90 0.96 1pmlC1 ARG 52 HB3 -0.40 -0.01 0.03 -0.04 1.80 1.39 1pmlC1 ARG 52 HG2 -0.10 0.14 -0.32 -0.04 1.67 1.34 1pmlC1 ARG 52 HG3 -0.63 0.03 -0.11 -0.04 1.67 0.91 1pmlC1 ARG 52 HD2 -0.13 0.11 0.09 -0.04 3.22 3.25 1pmlC1 ARG 52 HD3 0.03 0.05 0.12 -0.04 3.22 3.37 1pmlC1 ASN 53 H -0.08 0.40 0.01 -0.55 8.53 8.31 1pmlC1 ASN 53 HA 0.14 0.08 0.72 -0.75 4.76 4.94 1pmlC1 ASN 53 HB2 0.02 0.03 -0.23 -0.04 2.88 2.67 1pmlC1 ASN 53 HB3 0.02 0.07 -0.11 -0.04 2.79 2.74 1pmlC1 ASN 53 HD21 0.07 0.59 -0.22 -0.04 7.03 7.42 1pmlC1 ASN 53 HD22 0.04 0.40 -0.36 -0.04 7.74 7.78 1pmlC1 PRO 54 HA -0.13 0.26 0.59 -0.51 4.44 4.65 1pmlC1 PRO 54 HB2 -0.40 -0.01 -0.21 -0.04 2.28 1.62 1pmlC1 PRO 54 HB3 -0.25 0.10 -0.01 -0.04 2.02 1.82 1pmlC1 PRO 54 HG2 -0.04 -0.02 -0.09 -0.04 2.03 1.84 1pmlC1 PRO 54 HG3 -0.62 0.10 -0.10 -0.04 2.03 1.36 1pmlC1 PRO 54 HD2 0.33 0.05 -0.04 -0.04 3.68 3.97 1pmlC1 PRO 54 HD3 -0.51 0.09 -0.89 -0.04 3.65 2.31 1pmlC1 ASP 55 H -0.05 0.02 -0.26 -0.55 8.40 7.57 1pmlC1 ASP 55 HA -0.13 0.23 0.75 -0.75 4.63 4.72 1pmlC1 ASP 55 HB2 -0.25 0.03 0.10 -0.04 2.71 2.55 1pmlC1 ASP 55 HB3 -1.36 0.01 -0.18 -0.04 2.70 1.14 1pmlC1 GLY 56 H -0.01 0.17 -0.21 -0.55 8.43 7.83 1pmlC1 GLY 56 HA2 0.02 0.04 0.24 -0.51 4.01 3.80 1pmlC1 GLY 56 HA3 -0.00 0.05 0.31 -0.51 4.01 3.86 1pmlC1 ASP 57 H 0.06 -0.11 -0.19 -0.55 8.40 7.61 1pmlC1 ASP 57 HA -0.01 0.13 0.56 -0.75 4.63 4.56 1pmlC1 ASP 57 HB2 -0.27 -0.02 -0.01 -0.04 2.71 2.36 1pmlC1 ASP 57 HB3 0.17 0.15 0.06 -0.04 2.70 3.04 1pmlC1 ALA 58 H 0.19 0.09 0.14 -0.55 8.40 8.27 1pmlC1 ALA 58 HA 0.02 0.08 0.40 -0.75 4.34 4.09 1pmlC1 ALA 58 HB3 -0.14 -0.00 0.06 -0.04 1.41 1.28 1pmlC1 LYS 59 H 0.17 0.13 -0.04 -0.55 8.42 8.13 1pmlC1 LYS 59 HA -0.25 0.30 0.28 -0.75 4.32 3.91 1pmlC1 LYS 59 HB2 -0.58 0.04 0.06 -0.04 1.87 1.34 1pmlC1 LYS 59 HB3 -0.17 0.07 -0.02 -0.04 1.79 1.63 1pmlC1 LYS 59 HG2 -0.46 -0.21 -0.12 -0.04 1.46 0.63 1pmlC1 LYS 59 HG3 0.17 0.20 -0.39 -0.04 1.46 1.40 1pmlC1 LYS 59 HD2 -0.27 -0.05 -0.07 -0.04 1.69 1.26 1pmlC1 LYS 59 HD3 -0.12 -0.11 -0.03 -0.04 1.68 1.38 1pmlC1 LYS 59 HE2 -0.07 0.07 0.05 -0.04 2.99 3.00 1pmlC1 LYS 59 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.86 1pmlC1 PRO 61 HA 0.03 0.19 0.05 -0.51 4.44 4.20 1pmlC1 PRO 61 HB2 -0.21 -0.04 -0.17 -0.04 2.28 1.82 1pmlC1 PRO 61 HB3 -0.10 0.08 -0.29 -0.04 2.02 1.67 1pmlC1 PRO 61 HG2 -0.80 -0.02 -0.07 -0.04 2.03 1.11 1pmlC1 PRO 61 HG3 -0.45 0.08 0.01 -0.04 2.03 1.64 1pmlC1 PRO 61 HD2 -1.08 0.10 0.06 -0.04 3.68 2.72 1pmlC1 PRO 61 HD3 -0.77 0.28 -0.06 -0.04 3.65 3.05 1pmlC1 TRP 62 H -0.23 0.81 0.35 -0.55 7.97 8.36 1pmlC1 TRP 62 HA 0.17 0.01 0.86 -0.75 4.62 4.91 1pmlC1 TRP 62 HB2 0.37 0.01 0.02 -0.04 3.23 3.58 1pmlC1 TRP 62 HB3 0.20 -0.03 -0.13 -0.04 3.23 3.23 1pmlC1 TRP 62 HD1 -0.00 0.15 0.07 -0.04 7.22 7.40 1pmlC1 TRP 62 HE1 -0.24 -0.24 -0.00 -0.04 10.20 9.67 1pmlC1 TRP 62 HE3 -0.00 0.00 -0.24 -0.04 7.59 7.31 1pmlC1 TRP 62 HZ2 -0.38 -0.06 -0.07 -0.04 7.44 6.89 1pmlC1 TRP 62 HZ3 -0.98 0.00 -0.10 -0.04 7.13 6.01 1pmlC1 TRP 62 HH2 0.01 -0.04 0.01 -0.04 7.19 7.13 1pmlC1 CYS 63 H 0.56 0.53 0.33 -0.55 8.50 9.37 1pmlC1 CYS 63 HA -0.74 0.08 0.54 -0.75 4.58 3.71 1pmlC1 CYS 63 HB2 -0.50 0.08 0.09 -0.04 2.97 2.60 1pmlC1 CYS 63 HB3 -0.15 0.16 -0.08 -0.04 2.97 2.86 1pmlC1 HIS 64 H -0.65 0.19 0.17 -0.55 8.41 7.58 1pmlC1 HIS 64 HA 0.27 0.16 0.74 -0.75 4.63 5.05 1pmlC1 HIS 64 HB2 -0.18 -0.01 0.07 -0.04 3.26 3.11 1pmlC1 HIS 64 HB3 0.04 0.07 0.09 -0.04 3.20 3.35 1pmlC1 HIS 64 HD2 -0.20 0.01 0.08 -0.04 6.97 6.82 1pmlC1 HIS 64 HE1 0.35 -0.12 0.00 -0.04 7.75 7.94 1pmlC1 VAL 65 H 0.16 0.63 0.12 -0.55 8.24 8.60 1pmlC1 VAL 65 HA 0.01 0.12 0.58 -0.75 4.13 4.09 1pmlC1 VAL 65 HB 0.00 0.07 -0.24 -0.04 2.12 1.91 1pmlC1 VAL 65 HG13 0.02 0.05 -0.43 -0.04 0.97 0.57 1pmlC1 VAL 65 HG23 0.00 -0.04 -0.36 -0.04 0.95 0.51 1pmlC1 LEU 66 H 0.00 0.24 0.01 -0.55 8.37 8.08 1pmlC1 LEU 66 HA 0.00 0.17 0.41 -0.75 4.35 4.18 1pmlC1 LEU 66 HB2 -0.01 0.01 -0.01 -0.04 1.64 1.59 1pmlC1 LEU 66 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.65 1pmlC1 LEU 66 HG -0.01 -0.12 -0.34 -0.04 1.64 1.14 1pmlC1 LEU 66 HD13 -0.01 0.03 -0.25 -0.04 0.93 0.66 1pmlC1 LEU 66 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 1pmlC1 LYS 66 H -0.01 1.24 0.19 -0.55 8.42 9.29 1pmlC1 LYS 66 HA -0.02 0.06 0.73 -0.75 4.32 4.34 1pmlC1 LYS 66 HB2 -0.04 0.08 0.15 -0.04 1.87 2.02 1pmlC1 LYS 66 HB3 -0.04 -0.00 0.07 -0.04 1.79 1.78 1pmlC1 LYS 66 HG2 -0.03 -0.05 -0.41 -0.04 1.46 0.94 1pmlC1 LYS 66 HG3 -0.07 0.00 -0.11 -0.04 1.46 1.24 1pmlC1 LYS 66 HD2 -0.05 -0.00 -0.03 -0.04 1.69 1.57 1pmlC1 LYS 66 HD3 -0.03 0.02 0.03 -0.04 1.68 1.66 1pmlC1 LYS 66 HE2 -0.02 0.04 -0.10 -0.04 2.99 2.87 1pmlC1 LYS 66 HE3 -0.03 -0.08 -0.10 -0.04 2.99 2.74 1pmlC1 ASN 67 H -0.01 0.19 -0.07 -0.55 8.53 8.09 1pmlC1 ARG 68 H -0.01 0.10 -0.05 -0.55 8.46 7.94 1pmlC1 ARG 69 H -0.01 0.04 -1.67 -0.55 8.46 6.27 1pmlC1 LEU 70 H 0.00 0.22 0.10 -0.55 8.37 8.14 1pmlC1 LEU 70 HA 0.02 0.08 0.58 -0.75 4.35 4.27 1pmlC1 LEU 70 HB2 -0.00 -0.03 0.05 -0.04 1.64 1.62 1pmlC1 LEU 70 HB3 0.01 0.01 0.21 -0.04 1.64 1.82 1pmlC1 LEU 70 HG 0.03 0.04 -0.22 -0.04 1.64 1.45 1pmlC1 LEU 70 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 1pmlC1 LEU 70 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.80 1pmlC1 THR 71 H 0.05 0.81 0.45 -0.55 8.28 9.04 1pmlC1 THR 71 HA 0.10 0.09 0.59 -0.75 4.39 4.41 1pmlC1 THR 71 HB -0.03 0.03 -0.16 -0.04 4.32 4.11 1pmlC1 THR 71 HG23 -0.08 0.02 -0.04 -0.04 1.22 1.08 1pmlC1 TRP 72 H -0.31 0.35 0.28 -0.55 7.97 7.74 1pmlC1 TRP 72 HA 0.10 0.13 0.72 -0.75 4.62 4.82 1pmlC1 TRP 72 HB2 0.27 0.05 0.00 -0.04 3.23 3.51 1pmlC1 TRP 72 HB3 0.21 0.04 -0.03 -0.04 3.23 3.40 1pmlC1 TRP 72 HD1 -0.07 0.01 -0.08 -0.04 7.22 7.04 1pmlC1 TRP 72 HE1 -0.21 0.02 -0.02 -0.04 10.20 9.94 1pmlC1 TRP 72 HE3 -0.11 0.06 -0.18 -0.04 7.59 7.32 1pmlC1 TRP 72 HZ2 -0.33 0.01 -0.03 -0.04 7.44 7.05 1pmlC1 TRP 72 HZ3 -1.46 0.01 -0.21 -0.04 7.13 5.43 1pmlC1 TRP 72 HH2 -0.93 -0.01 -0.04 -0.04 7.19 6.18 1pmlC1 GLU 73 H 0.38 0.64 0.31 -0.55 8.60 9.39 1pmlC1 GLU 73 HA -0.80 0.10 0.54 -0.75 4.29 3.37 1pmlC1 GLU 73 HB2 -0.02 -0.01 -0.07 -0.04 2.09 1.95 1pmlC1 GLU 73 HB3 -0.07 0.01 0.12 -0.04 1.99 2.00 1pmlC1 GLU 73 HG2 -0.25 0.02 0.11 -0.04 2.34 2.19 1pmlC1 GLU 73 HG3 -0.23 0.10 -0.21 -0.04 2.34 1.96 1pmlC1 TYR 74 H -0.06 0.10 0.18 -0.55 8.29 7.97 1pmlC1 TYR 74 HA 0.38 0.19 0.61 -0.75 4.56 4.99 1pmlC1 TYR 74 HB2 0.05 -0.10 0.15 -0.04 3.06 3.12 1pmlC1 TYR 74 HB3 0.09 0.17 0.03 -0.04 2.98 3.23 1pmlC1 TYR 74 HD2 0.15 0.14 -0.04 -0.04 7.15 7.37 1pmlC1 TYR 74 HE2 0.13 -0.03 0.04 -0.04 6.85 6.95 1pmlC1 CYS 75 H 0.26 0.85 0.33 -0.55 8.50 9.40 1pmlC1 CYS 75 HA 0.11 0.05 0.73 -0.75 4.58 4.71 1pmlC1 CYS 75 HB2 0.02 0.12 -0.15 -0.04 2.97 2.92 1pmlC1 CYS 75 HB3 -0.01 -0.06 -0.18 -0.04 2.97 2.68 1pmlC1 ASP 76 H 0.04 0.57 0.02 -0.55 8.40 8.49 1pmlC1 ASP 76 HA 0.01 0.13 0.44 -0.75 4.63 4.46 1pmlC1 ASP 76 HB2 0.04 0.10 -0.33 -0.04 2.71 2.48 1pmlC1 ASP 76 HB3 0.04 -0.04 0.07 -0.04 2.70 2.73 1pmlC1 VAL 77 H -0.11 0.25 -0.56 -0.55 8.24 7.28 1pmlC1 VAL 77 HA -0.48 0.18 0.73 -0.75 4.13 3.80 1pmlC1 VAL 77 HB -0.21 0.00 -0.13 -0.04 2.12 1.74 1pmlC1 VAL 77 HG13 -0.63 0.02 -0.18 -0.04 0.97 0.15 1pmlC1 VAL 77 HG23 -0.44 -0.03 -0.16 -0.04 0.95 0.28 1pmlC1 PRO 78 HA -0.02 0.06 0.45 -0.51 4.44 4.42 1pmlC1 PRO 78 HB2 -0.10 0.11 -0.11 -0.04 2.28 2.14 1pmlC1 PRO 78 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.01 1pmlC1 PRO 78 HG2 -0.03 0.24 0.21 -0.04 2.03 2.41 1pmlC1 PRO 78 HG3 -0.02 -0.02 0.11 -0.04 2.03 2.07 1pmlC1 PRO 78 HD2 -0.17 0.13 0.20 -0.04 3.68 3.80 1pmlC1 PRO 78 HD3 -0.13 0.18 0.24 -0.04 3.65 3.90 1pmlC1 SER 79 H -0.12 0.11 0.20 -0.55 8.46 8.10 1pmlC1 SER 79 HA -1.29 0.14 0.68 -0.75 4.49 3.26 1pmlC1 SER 79 HB2 -0.37 0.07 0.14 -0.04 3.95 3.73 1pmlC1 SER 79 HB3 -0.17 0.02 0.18 -0.04 3.93 3.92 1pmlC1 CYS 80 H -0.59 0.65 0.29 -0.55 8.50 8.30 1pmlC1 CYS 80 HA -0.22 0.11 0.38 -0.75 4.58 4.10 1pmlC1 CYS 80 HB2 -0.50 -0.02 -0.08 -0.04 2.97 2.32 1pmlC1 CYS 80 HB3 -0.20 -0.02 0.01 -0.04 2.97 2.71 1pmlC1 SER 81 H -0.18 0.06 -0.48 -0.55 8.46 7.31 1pmlC1 SER 81 HA -0.02 0.27 0.71 -0.75 4.49 4.69 1pmlC1 SER 81 HB2 -0.03 0.03 0.05 -0.04 3.95 3.96 1pmlC1 SER 81 HB3 0.01 0.04 0.03 -0.04 3.93 3.97