============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 33 1.000 25.875 51.117 -2.564 -99.200 -91.000 TYR 41 0.840 29.151 49.174 -10.395 -99.200 -91.000 PHE 45 1.000 39.661 36.290 -9.714 -99.200 -91.000 PHE 48 1.000 29.311 26.884 -14.766 -99.200 -91.000 TYR 65 0.840 33.395 48.784 -1.893 -99.200 -91.000 PHE 67 1.000 30.251 39.591 -4.523 -99.200 -91.000 PHE 69 1.000 37.111 31.217 1.313 -99.200 -91.000 PHE 76 1.000 20.848 26.655 -16.670 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wkdA1 GLY 0 HA2 0.02 -0.05 0.17 -0.51 4.01 3.63 2wkdA1 GLY 0 HA3 0.02 -0.04 0.13 -0.51 4.01 3.62 2wkdA1 THR 1 H 0.02 0.14 0.12 -0.55 8.28 8.01 2wkdA1 THR 1 HA 0.01 0.19 0.93 -0.75 4.39 4.77 2wkdA1 THR 1 HB 0.00 -0.04 0.11 -0.04 4.32 4.35 2wkdA1 THR 1 HG23 -0.00 0.00 -0.13 -0.04 1.22 1.05 2wkdA1 ILE 2 H 0.02 0.27 0.10 -0.55 8.25 8.10 2wkdA1 ILE 2 HA 0.05 0.14 0.56 -0.75 4.18 4.18 2wkdA1 ILE 2 HB 0.04 -0.00 0.03 -0.04 1.89 1.92 2wkdA1 ILE 2 HG12 0.04 -0.03 -0.38 -0.04 1.49 1.08 2wkdA1 ILE 2 HG13 0.04 0.01 -0.13 -0.04 1.21 1.09 2wkdA1 ILE 2 HG23 0.08 -0.01 -0.23 -0.04 0.93 0.73 2wkdA1 ILE 2 HD13 0.06 0.04 -0.15 -0.04 0.88 0.80 2wkdA1 ILE 3 H 0.07 0.68 0.18 -0.55 8.25 8.63 2wkdA1 ILE 3 HA 0.06 0.14 0.92 -0.75 4.18 4.55 2wkdA1 ILE 3 HB -0.07 0.04 0.07 -0.04 1.89 1.88 2wkdA1 ILE 3 HG12 -0.01 0.05 -0.10 -0.04 1.49 1.39 2wkdA1 ILE 3 HG13 -0.06 -0.07 -0.18 -0.04 1.21 0.86 2wkdA1 ILE 3 HG23 0.07 0.01 -0.10 -0.04 0.93 0.86 2wkdA1 ILE 3 HD13 -0.10 0.01 -0.04 -0.04 0.88 0.71 2wkdA1 THR 4 H 0.08 0.22 0.10 -0.55 8.28 8.13 2wkdA1 THR 4 HA 0.11 0.37 1.10 -0.75 4.39 5.22 2wkdA1 THR 4 HB 0.04 -0.02 0.09 -0.04 4.32 4.39 2wkdA1 THR 4 HG23 0.03 -0.01 -0.24 -0.04 1.22 0.95 2wkdA1 VAL 5 H 0.02 0.81 0.30 -0.55 8.24 8.82 2wkdA1 VAL 5 HA 0.02 0.17 1.03 -0.75 4.13 4.59 2wkdA1 VAL 5 HB -0.02 -0.06 -0.01 -0.04 2.12 2.00 2wkdA1 VAL 5 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.82 2wkdA1 VAL 5 HG23 0.12 0.03 -0.24 -0.04 0.95 0.81 2wkdA1 THR 6 H -0.01 0.22 0.18 -0.55 8.28 8.12 2wkdA1 THR 6 HA -0.03 0.41 1.10 -0.75 4.39 5.11 2wkdA1 THR 6 HB -0.01 -0.03 0.12 -0.04 4.32 4.36 2wkdA1 THR 6 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.01 2wkdA1 ALA 7 H -0.04 0.61 0.32 -0.55 8.40 8.74 2wkdA1 ALA 7 HA -0.02 0.07 0.68 -0.75 4.34 4.32 2wkdA1 ALA 7 HB3 -0.03 0.04 -0.15 -0.04 1.41 1.23 2wkdA1 GLN 8 H -0.02 0.13 0.14 -0.55 8.47 8.17 2wkdA1 GLN 8 HA -0.05 0.22 0.92 -0.75 4.36 4.70 2wkdA1 GLN 8 HB2 -0.03 -0.05 0.04 -0.04 2.15 2.06 2wkdA1 GLN 8 HB3 -0.02 -0.08 0.06 -0.04 2.02 1.93 2wkdA1 GLN 8 HG2 -0.03 0.06 -0.41 -0.04 2.40 1.97 2wkdA1 GLN 8 HG3 -0.04 0.19 -0.30 -0.04 2.39 2.20 2wkdA1 GLN 8 HE21 -0.02 -0.12 0.01 -0.04 6.97 6.81 2wkdA1 GLN 8 HE22 -0.03 0.42 0.07 -0.04 7.69 8.12 2wkdA1 ALA 9 H -0.06 0.76 0.20 -0.55 8.40 8.76 2wkdA1 ALA 9 HA -0.05 0.01 0.59 -0.75 4.34 4.13 2wkdA1 ALA 9 HB3 -0.07 0.01 -0.05 -0.04 1.41 1.25 2wkdA1 ASN 10 H -0.03 0.13 0.14 -0.55 8.53 8.22 2wkdA1 ASN 10 HA -0.03 0.30 0.75 -0.75 4.76 5.02 2wkdA1 ASN 10 HB2 -0.02 -0.16 0.19 -0.04 2.88 2.85 2wkdA1 ASN 10 HB3 -0.03 0.16 -0.22 -0.04 2.79 2.66 2wkdA1 ASN 10 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 2wkdA1 ASN 10 HD22 -0.02 0.03 -0.12 -0.04 7.74 7.59 2wkdA1 GLU 11 H -0.02 0.17 0.17 -0.55 8.60 8.38 2wkdA1 GLU 11 HA -0.03 0.19 0.39 -0.75 4.29 4.09 2wkdA1 GLU 11 HB2 -0.02 -0.04 0.16 -0.04 2.09 2.15 2wkdA1 GLU 11 HB3 -0.02 0.04 0.09 -0.04 1.99 2.06 2wkdA1 GLU 11 HG2 -0.02 0.00 0.06 -0.04 2.34 2.35 2wkdA1 GLU 11 HG3 -0.02 0.05 0.06 -0.04 2.34 2.39 2wkdA1 LYS 12 H -0.02 -0.01 -0.25 -0.55 8.42 7.58 2wkdA1 LYS 12 HA -0.03 0.13 0.53 -0.75 4.32 4.19 2wkdA1 LYS 12 HB2 -0.02 -0.02 0.03 -0.04 1.87 1.82 2wkdA1 LYS 12 HB3 -0.03 0.05 0.05 -0.04 1.79 1.82 2wkdA1 LYS 12 HG2 -0.02 0.04 0.02 -0.04 1.46 1.45 2wkdA1 LYS 12 HG3 -0.02 -0.10 0.01 -0.04 1.46 1.31 2wkdA1 LYS 12 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 2wkdA1 LYS 12 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 2wkdA1 LYS 12 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 2wkdA1 LYS 12 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 2wkdA1 ASN 13 H -0.03 0.17 -0.16 -0.55 8.53 7.97 2wkdA1 ASN 13 HA -0.05 0.25 1.03 -0.75 4.76 5.24 2wkdA1 ASN 13 HB2 0.00 0.23 0.26 -0.04 2.88 3.33 2wkdA1 ASN 13 HB3 -0.01 -0.03 -0.09 -0.04 2.79 2.62 2wkdA1 ASN 13 HD21 -0.02 0.50 0.09 -0.04 7.03 7.56 2wkdA1 ASN 13 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 2wkdA1 THR 14 H -0.04 0.36 0.09 -0.55 8.28 8.14 2wkdA1 THR 14 HA -0.05 0.36 1.10 -0.75 4.39 5.04 2wkdA1 THR 14 HB -0.04 0.05 -0.07 -0.04 4.32 4.21 2wkdA1 THR 14 HG23 -0.06 -0.01 -0.28 -0.04 1.22 0.84 2wkdA1 ARG 15 H -0.06 0.58 0.32 -0.55 8.46 8.74 2wkdA1 ARG 15 HA -0.03 0.15 0.80 -0.75 4.34 4.50 2wkdA1 ARG 15 HB2 -0.05 0.02 0.02 -0.04 1.90 1.84 2wkdA1 ARG 15 HB3 -0.03 0.02 -0.08 -0.04 1.80 1.66 2wkdA1 ARG 15 HG2 -0.03 0.04 0.05 -0.04 1.67 1.68 2wkdA1 ARG 15 HG3 -0.04 0.03 -0.26 -0.04 1.67 1.36 2wkdA1 ARG 15 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 2wkdA1 ARG 15 HD3 -0.03 0.00 -0.05 -0.04 3.22 3.10 2wkdA1 THR 16 H -0.02 0.18 0.13 -0.55 8.28 8.03 2wkdA1 THR 16 HA -0.00 0.31 0.99 -0.75 4.39 4.93 2wkdA1 THR 16 HB -0.01 -0.03 0.09 -0.04 4.32 4.34 2wkdA1 THR 16 HG23 0.01 -0.01 -0.23 -0.04 1.22 0.94 2wkdA1 VAL 17 H 0.03 0.74 0.30 -0.55 8.24 8.77 2wkdA1 VAL 17 HA 0.02 0.14 0.89 -0.75 4.13 4.42 2wkdA1 VAL 17 HB 0.04 0.07 0.01 -0.04 2.12 2.21 2wkdA1 VAL 17 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 2wkdA1 VAL 17 HG23 0.09 0.03 -0.13 -0.04 0.95 0.90 2wkdA1 SER 18 H 0.02 0.13 0.13 -0.55 8.46 8.19 2wkdA1 SER 18 HA 0.03 0.06 0.61 -0.75 4.49 4.43 2wkdA1 SER 18 HB2 0.01 0.03 0.01 -0.04 3.95 3.97 2wkdA1 SER 18 HB3 0.01 -0.00 0.07 -0.04 3.93 3.97 2wkdA1 THR 19 H 0.02 0.31 0.04 -0.55 8.28 8.10 2wkdA1 THR 19 HA 0.03 0.18 0.62 -0.75 4.39 4.46 2wkdA1 THR 19 HB -0.04 -0.08 0.11 -0.04 4.32 4.28 2wkdA1 THR 19 HG23 0.14 0.05 -0.24 -0.04 1.22 1.12 2wkdA1 ALA 20 H -0.02 0.20 0.11 -0.55 8.40 8.14 2wkdA1 ALA 20 HA -0.01 0.09 0.49 -0.75 4.34 4.16 2wkdA1 ALA 20 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 2wkdA1 LYS 21 H -0.05 0.04 -0.48 -0.55 8.42 7.38 2wkdA1 LYS 21 HA -0.03 0.18 0.79 -0.75 4.32 4.51 2wkdA1 LYS 21 HB2 -0.09 0.04 -0.01 -0.04 1.87 1.78 2wkdA1 LYS 21 HB3 -0.05 0.01 0.14 -0.04 1.79 1.86 2wkdA1 LYS 21 HG2 -0.09 -0.10 -0.12 -0.04 1.46 1.10 2wkdA1 LYS 21 HG3 -0.10 0.02 -0.03 -0.04 1.46 1.31 2wkdA1 LYS 21 HD2 -0.03 0.02 -0.00 -0.04 1.69 1.63 2wkdA1 LYS 21 HD3 -0.03 0.09 -0.24 -0.04 1.68 1.46 2wkdA1 LYS 21 HE2 -0.05 -0.03 -0.06 -0.04 2.99 2.81 2wkdA1 LYS 21 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.89 2wkdA1 GLY 22 H -0.01 0.37 -0.28 -0.55 8.43 7.97 2wkdA1 GLY 22 HA2 0.00 -0.00 0.33 -0.51 4.01 3.83 2wkdA1 GLY 22 HA3 0.00 0.12 0.54 -0.51 4.01 4.17 2wkdA1 ASP 23 H 0.01 0.06 0.14 -0.55 8.40 8.07 2wkdA1 ASP 23 HA 0.03 0.17 0.43 -0.75 4.63 4.51 2wkdA1 ASP 23 HB2 0.01 -0.02 0.12 -0.04 2.71 2.79 2wkdA1 ASP 23 HB3 0.02 0.03 -0.09 -0.04 2.70 2.61 2wkdA1 LYS 24 H 0.07 0.61 0.35 -0.55 8.42 8.89 2wkdA1 LYS 24 HA 0.07 0.14 0.72 -0.75 4.32 4.49 2wkdA1 LYS 24 HB2 0.32 -0.05 -0.02 -0.04 1.87 2.08 2wkdA1 LYS 24 HB3 0.37 0.07 -0.00 -0.04 1.79 2.19 2wkdA1 LYS 24 HG2 0.04 0.16 -0.44 -0.04 1.46 1.18 2wkdA1 LYS 24 HG3 -0.05 -0.10 -0.10 -0.04 1.46 1.16 2wkdA1 LYS 24 HD2 0.07 -0.07 0.03 -0.04 1.69 1.67 2wkdA1 LYS 24 HD3 0.04 0.30 0.10 -0.04 1.68 2.08 2wkdA1 LYS 24 HE2 -0.03 0.19 -0.13 -0.04 2.99 2.98 2wkdA1 LYS 24 HE3 -0.10 -0.10 -0.06 -0.04 2.99 2.70 2wkdA1 LYS 25 H 0.03 0.17 0.10 -0.55 8.42 8.16 2wkdA1 LYS 25 HA -0.01 0.25 0.87 -0.75 4.32 4.67 2wkdA1 LYS 25 HB2 -0.03 0.01 0.08 -0.04 1.87 1.89 2wkdA1 LYS 25 HB3 -0.05 0.02 -0.12 -0.04 1.79 1.60 2wkdA1 LYS 25 HG2 -0.03 -0.02 -0.14 -0.04 1.46 1.23 2wkdA1 LYS 25 HG3 -0.02 -0.02 -0.06 -0.04 1.46 1.31 2wkdA1 LYS 25 HD2 -0.08 0.08 -0.16 -0.04 1.69 1.50 2wkdA1 LYS 25 HD3 -0.06 -0.02 -0.19 -0.04 1.68 1.37 2wkdA1 LYS 25 HE2 -0.05 -0.14 -0.12 -0.04 2.99 2.63 2wkdA1 LYS 25 HE3 -0.03 -0.05 -0.12 -0.04 2.99 2.75 2wkdA1 ILE 26 H -0.07 0.71 0.34 -0.55 8.25 8.68 2wkdA1 ILE 26 HA -0.23 0.26 0.89 -0.75 4.18 4.35 2wkdA1 ILE 26 HB -0.17 -0.04 0.08 -0.04 1.89 1.72 2wkdA1 ILE 26 HG12 -1.11 -0.00 -0.17 -0.04 1.49 0.17 2wkdA1 ILE 26 HG13 -0.20 0.00 -0.40 -0.04 1.21 0.57 2wkdA1 ILE 26 HG23 -0.30 -0.00 -0.21 -0.04 0.93 0.38 2wkdA1 ILE 26 HD13 -0.28 -0.01 -0.12 -0.04 0.88 0.43 2wkdA1 ILE 27 H -0.13 0.56 0.28 -0.55 8.25 8.41 2wkdA1 ILE 27 HA -0.06 0.31 1.03 -0.75 4.18 4.71 2wkdA1 ILE 27 HB -0.08 -0.05 -0.06 -0.04 1.89 1.65 2wkdA1 ILE 27 HG12 -0.03 0.07 -0.18 -0.04 1.49 1.31 2wkdA1 ILE 27 HG13 -0.05 0.01 -0.11 -0.04 1.21 1.01 2wkdA1 ILE 27 HG23 -0.11 0.02 -0.11 -0.04 0.93 0.69 2wkdA1 ILE 27 HD13 -0.06 -0.01 -0.25 -0.04 0.88 0.52 2wkdA1 SER 28 H -0.01 0.63 0.31 -0.55 8.46 8.84 2wkdA1 SER 28 HA 0.07 0.29 0.93 -0.75 4.49 5.02 2wkdA1 SER 28 HB2 -0.01 -0.04 -0.09 -0.04 3.95 3.76 2wkdA1 SER 28 HB3 -0.02 0.02 0.16 -0.04 3.93 4.05 2wkdA1 VAL 29 H 0.15 0.78 0.29 -0.55 8.24 8.91 2wkdA1 VAL 29 HA 0.13 0.20 0.95 -0.75 4.13 4.65 2wkdA1 VAL 29 HB -0.00 0.07 -0.04 -0.04 2.12 2.11 2wkdA1 VAL 29 HG13 -0.02 -0.02 -0.29 -0.04 0.97 0.60 2wkdA1 VAL 29 HG23 0.10 0.01 -0.14 -0.04 0.95 0.88 2wkdA1 PRO 30 HA -1.15 0.21 0.60 -0.51 4.44 3.59 2wkdA1 PRO 30 HB2 -0.43 0.12 0.06 -0.04 2.28 1.99 2wkdA1 PRO 30 HB3 -0.76 0.01 0.10 -0.04 2.02 1.33 2wkdA1 PRO 30 HG2 -0.15 0.01 0.10 -0.04 2.03 1.95 2wkdA1 PRO 30 HG3 -0.11 0.02 0.09 -0.04 2.03 1.98 2wkdA1 PRO 30 HD2 -0.05 0.07 0.19 -0.04 3.68 3.85 2wkdA1 PRO 30 HD3 0.05 0.15 0.20 -0.04 3.65 4.01 2wkdA1 LEU 31 H -0.66 0.69 0.32 -0.55 8.37 8.16 2wkdA1 LEU 31 HA -0.14 0.12 0.61 -0.75 4.35 4.19 2wkdA1 LEU 31 HB2 -0.47 -0.02 -0.03 -0.04 1.64 1.08 2wkdA1 LEU 31 HB3 -0.13 -0.03 0.04 -0.04 1.64 1.48 2wkdA1 LEU 31 HG -0.33 0.04 -0.22 -0.04 1.64 1.10 2wkdA1 LEU 31 HD13 -0.45 -0.01 -0.24 -0.04 0.93 0.18 2wkdA1 LEU 31 HD23 -0.13 0.00 -0.18 -0.04 0.89 0.54 2wkdA1 PHE 32 H -0.62 0.23 -0.04 -0.55 8.34 7.36 2wkdA1 PHE 32 HA -0.08 0.08 0.31 -0.75 4.62 4.18 2wkdA1 PHE 32 HB2 -0.07 -0.01 0.16 -0.04 3.15 3.20 2wkdA1 PHE 32 HB3 -0.08 0.14 0.15 -0.04 3.06 3.22 2wkdA1 PHE 32 HD2 -0.11 0.17 -0.30 -0.04 7.28 7.00 2wkdA1 PHE 32 HE2 -0.14 0.08 -0.08 -0.04 7.38 7.20 2wkdA1 PHE 32 HZ -0.09 0.07 0.03 -0.04 7.32 7.29 2wkdA1 GLU 33 H 0.16 0.12 0.13 -0.55 8.60 8.47 2wkdA1 GLU 33 HA 0.01 0.21 0.93 -0.75 4.29 4.69 2wkdA1 GLU 33 HB2 0.04 -0.00 -0.03 -0.04 2.09 2.05 2wkdA1 GLU 33 HB3 0.02 0.02 0.16 -0.04 1.99 2.15 2wkdA1 GLU 33 HG2 0.00 0.05 -0.05 -0.04 2.34 2.30 2wkdA1 GLU 33 HG3 0.03 -0.08 -0.07 -0.04 2.34 2.18 2wkdA1 LYS 34 H 0.04 0.22 0.19 -0.55 8.42 8.31 2wkdA1 LYS 34 HA 0.06 0.13 0.69 -0.75 4.32 4.45 2wkdA1 LYS 34 HB2 0.05 0.01 0.11 -0.04 1.87 2.00 2wkdA1 LYS 34 HB3 0.09 0.05 -0.19 -0.04 1.79 1.71 2wkdA1 LYS 34 HG2 0.03 -0.13 0.01 -0.04 1.46 1.33 2wkdA1 LYS 34 HG3 0.03 0.11 -0.20 -0.04 1.46 1.36 2wkdA1 LYS 34 HD2 0.06 0.11 -0.13 -0.04 1.69 1.69 2wkdA1 LYS 34 HD3 0.04 -0.10 -0.05 -0.04 1.68 1.52 2wkdA1 LYS 34 HE2 0.03 -0.06 -0.09 -0.04 2.99 2.83 2wkdA1 LYS 34 HE3 0.04 0.07 -0.93 -0.04 2.99 2.13 2wkdA1 GLU 35 H 0.02 0.15 0.09 -0.55 8.60 8.32 2wkdA1 GLU 35 HA 0.01 0.15 0.44 -0.75 4.29 4.14 2wkdA1 GLU 35 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 2wkdA1 GLU 35 HB3 0.01 0.02 0.09 -0.04 1.99 2.07 2wkdA1 GLU 35 HG2 0.01 0.02 0.02 -0.04 2.34 2.34 2wkdA1 GLU 35 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.25 2wkdA1 VAL 40 HA 0.05 -0.08 0.24 -0.75 4.13 3.58 2wkdA1 VAL 40 HB 0.04 -0.04 0.44 -0.04 2.12 2.53 2wkdA1 VAL 40 HG13 0.07 -0.00 -0.15 -0.04 0.97 0.85 2wkdA1 VAL 40 HG23 0.02 -0.01 0.06 -0.04 0.95 0.98 2wkdA1 LYS 41 H 0.07 0.07 0.07 -0.55 8.42 8.07 2wkdA1 LYS 41 HA 0.07 0.13 0.60 -0.75 4.32 4.37 2wkdA1 LYS 41 HB2 0.07 0.04 0.01 -0.04 1.87 1.95 2wkdA1 LYS 41 HB3 0.05 -0.01 0.02 -0.04 1.79 1.82 2wkdA1 LYS 41 HG2 0.07 -0.03 0.02 -0.04 1.46 1.48 2wkdA1 LYS 41 HG3 0.10 -0.02 -0.09 -0.04 1.46 1.40 2wkdA1 LYS 41 HD2 0.08 0.09 -0.16 -0.04 1.69 1.66 2wkdA1 LYS 41 HD3 0.06 -0.02 -0.05 -0.04 1.68 1.63 2wkdA1 LYS 41 HE2 0.12 -0.02 -0.11 -0.04 2.99 2.93 2wkdA1 LYS 41 HE3 0.08 0.01 -0.05 -0.04 2.99 2.99 2wkdA1 VAL 42 H 0.06 0.12 0.11 -0.55 8.24 7.99 2wkdA1 VAL 42 HA -0.15 0.07 0.56 -0.75 4.13 3.86 2wkdA1 VAL 42 HB -0.06 -0.04 0.11 -0.04 2.12 2.08 2wkdA1 VAL 42 HG13 -0.77 0.01 -0.05 -0.04 0.97 0.11 2wkdA1 VAL 42 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.76 2wkdA1 ALA 43 H -0.84 0.11 0.13 -0.55 8.40 7.25 2wkdA1 ALA 43 HA -0.02 0.12 0.63 -0.75 4.34 4.32 2wkdA1 ALA 43 HB3 -0.44 0.02 0.03 -0.04 1.41 0.98 2wkdA1 TYR 44 H 0.16 0.20 0.17 -0.55 8.29 8.27 2wkdA1 TYR 44 HA -0.13 0.23 0.93 -0.75 4.56 4.84 2wkdA1 TYR 44 HB2 -0.01 -0.04 0.03 -0.04 3.06 3.00 2wkdA1 TYR 44 HB3 -0.02 0.03 -0.16 -0.04 2.98 2.79 2wkdA1 TYR 44 HD2 -0.06 0.04 -0.42 -0.04 7.15 6.66 2wkdA1 TYR 44 HE2 -0.07 0.01 -0.07 -0.04 6.85 6.68 2wkdA1 GLY 45 H 0.05 0.77 0.30 -0.55 8.43 9.01 2wkdA1 GLY 45 HA2 0.16 0.34 1.00 -0.51 4.01 5.01 2wkdA1 GLY 45 HA3 0.11 -0.04 0.24 -0.51 4.01 3.81 2wkdA1 SER 46 H 0.16 0.53 0.44 -0.55 8.46 9.04 2wkdA1 SER 46 HA 0.06 0.49 1.22 -0.75 4.49 5.50 2wkdA1 SER 46 HB2 -0.01 -0.06 0.10 -0.04 3.95 3.94 2wkdA1 SER 46 HB3 -0.09 -0.00 0.02 -0.04 3.93 3.82 2wkdA1 ALA 47 H -0.08 0.57 0.35 -0.55 8.40 8.69 2wkdA1 ALA 47 HA 0.04 0.08 0.73 -0.75 4.34 4.44 2wkdA1 ALA 47 HB3 -0.20 0.02 -0.06 -0.04 1.41 1.13 2wkdA1 PHE 48 H 0.21 0.13 0.08 -0.55 8.34 8.21 2wkdA1 PHE 48 HA -0.02 0.35 0.66 -0.75 4.62 4.85 2wkdA1 PHE 48 HB2 -0.00 -0.02 0.11 -0.04 3.15 3.19 2wkdA1 PHE 48 HB3 -0.01 0.03 0.08 -0.04 3.06 3.12 2wkdA1 PHE 48 HD2 -0.00 0.03 -0.03 -0.04 7.28 7.24 2wkdA1 PHE 48 HE2 -0.00 0.01 -0.08 -0.04 7.38 7.26 2wkdA1 PHE 48 HZ -0.00 -0.02 -0.06 -0.04 7.32 7.19 2wkdA1 PRO 50 HA 0.04 -0.03 0.23 -0.51 4.44 4.18 2wkdA1 PRO 50 HB2 0.16 -0.17 -0.03 -0.04 2.28 2.20 2wkdA1 PRO 50 HB3 0.17 0.03 0.12 -0.04 2.02 2.29 2wkdA1 PRO 50 HG2 -0.23 -0.06 -0.00 -0.04 2.03 1.70 2wkdA1 PRO 50 HG3 0.12 0.09 0.11 -0.04 2.03 2.31 2wkdA1 PRO 50 HD2 -0.12 -0.02 -0.26 -0.04 3.68 3.24 2wkdA1 PRO 50 HD3 0.00 0.11 0.74 -0.04 3.65 4.46 2wkdA1 ASP 51 H 0.08 0.13 0.13 -0.55 8.40 8.19 2wkdA1 ASP 51 HA 0.00 0.12 0.29 -0.75 4.63 4.29 2wkdA1 ASP 51 HB2 0.09 -0.05 0.12 -0.04 2.71 2.82 2wkdA1 ASP 51 HB3 0.05 0.03 0.05 -0.04 2.70 2.80 2wkdA1 PHE 52 H 0.25 -0.01 -0.26 -0.55 8.34 7.77 2wkdA1 PHE 52 HA 0.01 0.10 0.35 -0.75 4.62 4.33 2wkdA1 PHE 52 HB2 0.02 0.00 0.06 -0.04 3.15 3.20 2wkdA1 PHE 52 HB3 0.02 -0.05 0.05 -0.04 3.06 3.04 2wkdA1 PHE 52 HD2 0.02 -0.05 -0.11 -0.04 7.28 7.10 2wkdA1 PHE 52 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 2wkdA1 PHE 52 HZ 0.01 -0.08 -0.01 -0.04 7.32 7.20 2wkdA1 ILE 53 H -0.65 0.25 -0.31 -0.55 8.25 7.00 2wkdA1 ILE 53 HA -0.44 -0.05 0.43 -0.75 4.18 3.36 2wkdA1 ILE 53 HB -0.31 0.18 0.06 -0.04 1.89 1.78 2wkdA1 ILE 53 HG12 -1.10 -0.08 -0.05 -0.04 1.49 0.23 2wkdA1 ILE 53 HG13 -0.37 0.03 -0.12 -0.04 1.21 0.71 2wkdA1 ILE 53 HG23 -0.18 -0.02 -0.18 -0.04 0.93 0.51 2wkdA1 ILE 53 HD13 -0.44 -0.01 -0.12 -0.04 0.88 0.26 2wkdA1 GLN 54 H -0.12 0.10 0.15 -0.55 8.47 8.06 2wkdA1 GLN 54 HA -0.05 0.25 0.70 -0.75 4.36 4.50 2wkdA1 GLN 54 HB2 -0.02 -0.04 0.09 -0.04 2.15 2.13 2wkdA1 GLN 54 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.04 2wkdA1 GLN 54 HG2 -0.01 0.09 -0.11 -0.04 2.40 2.33 2wkdA1 GLN 54 HG3 0.01 0.17 -0.15 -0.04 2.39 2.39 2wkdA1 GLN 54 HE21 0.01 -0.05 -0.00 -0.04 6.97 6.89 2wkdA1 GLN 54 HE22 0.00 0.03 -0.00 -0.04 7.69 7.68 2wkdA1 GLY 56 HA2 -0.03 -0.09 0.29 -0.51 4.01 3.67 2wkdA1 GLY 56 HA3 -0.03 -0.13 0.13 -0.51 4.01 3.48 2wkdA1 ASP 57 H -0.06 0.62 0.48 -0.55 8.40 8.89 2wkdA1 ASP 57 HA -0.08 -0.01 0.60 -0.75 4.63 4.38 2wkdA1 ASP 57 HB2 -0.11 0.10 0.22 -0.04 2.71 2.87 2wkdA1 ASP 57 HB3 -0.13 0.03 0.03 -0.04 2.70 2.59 2wkdA1 THR 58 H -0.12 0.17 0.28 -0.55 8.28 8.07 2wkdA1 THR 58 HA -0.07 0.20 0.90 -0.75 4.39 4.67 2wkdA1 THR 58 HB -0.09 0.03 0.12 -0.04 4.32 4.34 2wkdA1 THR 58 HG23 -0.04 -0.01 -0.19 -0.04 1.22 0.94 2wkdA1 VAL 59 H -0.07 0.70 0.34 -0.55 8.24 8.66 2wkdA1 VAL 59 HA -0.07 0.21 1.09 -0.75 4.13 4.60 2wkdA1 VAL 59 HB -0.08 0.03 -0.10 -0.04 2.12 1.92 2wkdA1 VAL 59 HG13 -0.13 -0.02 -0.30 -0.04 0.97 0.48 2wkdA1 VAL 59 HG23 -0.09 0.01 -0.15 -0.04 0.95 0.69 2wkdA1 THR 60 H -0.03 0.66 0.30 -0.55 8.28 8.66 2wkdA1 THR 60 HA -0.04 0.34 1.04 -0.75 4.39 4.98 2wkdA1 THR 60 HB 0.00 -0.06 0.12 -0.04 4.32 4.34 2wkdA1 THR 60 HG23 0.00 -0.00 -0.24 -0.04 1.22 0.94 2wkdA1 VAL 61 H -0.09 0.79 0.27 -0.55 8.24 8.66 2wkdA1 VAL 61 HA -0.15 0.31 1.10 -0.75 4.13 4.64 2wkdA1 VAL 61 HB -0.38 -0.04 0.09 -0.04 2.12 1.76 2wkdA1 VAL 61 HG13 -0.89 0.01 -0.19 -0.04 0.97 -0.14 2wkdA1 VAL 61 HG23 -0.20 -0.00 -0.19 -0.04 0.95 0.52 2wkdA1 SER 62 H -0.05 0.67 0.31 -0.55 8.46 8.85 2wkdA1 SER 62 HA 0.15 0.44 1.19 -0.75 4.49 5.52 2wkdA1 SER 62 HB2 0.04 -0.05 -0.20 -0.04 3.95 3.70 2wkdA1 SER 62 HB3 0.05 -0.04 0.09 -0.04 3.93 4.00 2wkdA1 GLY 63 H 0.33 0.67 0.35 -0.55 8.43 9.22 2wkdA1 GLY 63 HA2 0.15 -0.01 0.28 -0.51 4.01 3.92 2wkdA1 GLY 63 HA3 0.26 0.16 0.67 -0.51 4.01 4.59 2wkdA1 ARG 64 H 0.13 0.18 0.23 -0.55 8.46 8.45 2wkdA1 ARG 64 HA 0.01 0.25 0.67 -0.75 4.34 4.52 2wkdA1 ARG 64 HB2 0.08 -0.03 0.15 -0.04 1.90 2.06 2wkdA1 ARG 64 HB3 0.03 0.02 0.15 -0.04 1.80 1.97 2wkdA1 ARG 64 HG2 0.05 0.06 0.13 -0.04 1.67 1.87 2wkdA1 ARG 64 HG3 0.08 -0.08 0.16 -0.04 1.67 1.79 2wkdA1 ARG 64 HD2 0.08 -0.01 0.03 -0.04 3.22 3.28 2wkdA1 ARG 64 HD3 0.15 0.03 0.05 -0.04 3.22 3.41 2wkdA1 VAL 65 H -0.08 0.20 0.22 -0.55 8.24 8.02 2wkdA1 VAL 65 HA -0.16 0.26 0.56 -0.75 4.13 4.03 2wkdA1 VAL 65 HB -0.54 0.01 -0.20 -0.04 2.12 1.36 2wkdA1 VAL 65 HG13 -0.67 0.03 -0.19 -0.04 0.97 0.10 2wkdA1 VAL 65 HG23 -0.08 -0.01 -0.24 -0.04 0.95 0.58 2wkdA1 GLN 66 H -0.03 0.77 0.26 -0.55 8.47 8.91 2wkdA1 GLN 66 HA 0.01 0.10 0.87 -0.75 4.36 4.59 2wkdA1 GLN 66 HB2 -0.01 0.08 0.08 -0.04 2.15 2.26 2wkdA1 GLN 66 HB3 -0.02 0.02 -0.09 -0.04 2.02 1.89 2wkdA1 GLN 66 HG2 -0.00 0.02 0.06 -0.04 2.40 2.43 2wkdA1 GLN 66 HG3 -0.00 -0.03 -0.07 -0.04 2.39 2.24 2wkdA1 GLN 66 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 2wkdA1 GLN 66 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.59 2wkdA1 ALA 67 H -0.00 0.13 0.19 -0.55 8.40 8.18 2wkdA1 ALA 67 HA -0.27 0.42 1.09 -0.75 4.34 4.82 2wkdA1 ALA 67 HB3 -0.04 -0.01 0.03 -0.04 1.41 1.35 2wkdA1 LYS 68 H -0.30 0.99 0.45 -0.55 8.42 9.00 2wkdA1 LYS 68 HA -0.09 0.14 0.67 -0.75 4.32 4.29 2wkdA1 LYS 68 HB2 -0.10 0.06 0.02 -0.04 1.87 1.81 2wkdA1 LYS 68 HB3 -0.07 -0.04 0.06 -0.04 1.79 1.71 2wkdA1 LYS 68 HG2 -0.04 -0.04 -0.01 -0.04 1.46 1.32 2wkdA1 LYS 68 HG3 -0.06 0.10 -0.25 -0.04 1.46 1.21 2wkdA1 LYS 68 HD2 -0.05 0.04 -0.14 -0.04 1.69 1.49 2wkdA1 LYS 68 HD3 -0.03 -0.04 -0.08 -0.04 1.68 1.49 2wkdA1 LYS 68 HE2 -0.02 -0.04 -0.08 -0.04 2.99 2.81 2wkdA1 LYS 68 HE3 -0.03 0.02 -0.19 -0.04 2.99 2.75 2wkdA1 ASN 75 HA -0.09 -0.06 0.40 -0.75 4.76 4.26 2wkdA1 ASN 75 HB2 -0.10 0.00 -0.46 -0.04 2.88 2.29 2wkdA1 ASN 75 HB3 -0.08 -0.02 -0.20 -0.04 2.79 2.45 2wkdA1 ASN 75 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.94 2wkdA1 ASN 75 HD22 -0.05 0.03 -0.05 -0.04 7.74 7.63 2wkdA1 TYR 76 H 0.09 0.22 0.22 -0.55 8.29 8.27 2wkdA1 TYR 76 HA -0.03 0.37 1.10 -0.75 4.56 5.25 2wkdA1 TYR 76 HB2 -0.02 0.22 0.16 -0.04 3.06 3.38 2wkdA1 TYR 76 HB3 -0.08 -0.05 -0.09 -0.04 2.98 2.71 2wkdA1 TYR 76 HD2 -0.01 0.05 -0.09 -0.04 7.15 7.06 2wkdA1 TYR 76 HE2 0.03 -0.02 -0.07 -0.04 6.85 6.74 2wkdA1 ASN 77 H 0.02 0.64 0.34 -0.55 8.53 8.98 2wkdA1 ASN 77 HA 0.10 0.15 1.19 -0.75 4.76 5.44 2wkdA1 ASN 77 HB2 0.03 -0.04 0.07 -0.04 2.88 2.89 2wkdA1 ASN 77 HB3 0.08 0.11 0.07 -0.04 2.79 3.00 2wkdA1 ASN 77 HD21 0.01 -0.04 -0.10 -0.04 7.03 6.86 2wkdA1 ASN 77 HD22 0.04 0.07 0.06 -0.04 7.74 7.86 2wkdA1 PHE 78 H 0.35 0.58 0.30 -0.55 8.34 9.02 2wkdA1 PHE 78 HA 0.04 0.24 0.72 -0.75 4.62 4.87 2wkdA1 PHE 78 HB2 0.03 -0.02 0.14 -0.04 3.15 3.27 2wkdA1 PHE 78 HB3 0.05 -0.00 -0.09 -0.04 3.06 2.97 2wkdA1 PHE 78 HD2 0.03 0.05 -0.28 -0.04 7.28 7.04 2wkdA1 PHE 78 HE2 0.00 0.13 -0.17 -0.04 7.38 7.30 2wkdA1 PHE 78 HZ -0.02 -0.01 -0.22 -0.04 7.32 7.03 2wkdA1 VAL 79 H 0.12 0.67 0.18 -0.55 8.24 8.66 2wkdA1 VAL 79 HA -0.04 0.11 0.88 -0.75 4.13 4.33 2wkdA1 VAL 79 HB 0.07 -0.05 0.05 -0.04 2.12 2.15 2wkdA1 VAL 79 HG13 -0.09 -0.01 -0.09 -0.04 0.97 0.74 2wkdA1 VAL 79 HG23 -0.01 0.02 -0.18 -0.04 0.95 0.74 2wkdA1 PHE 80 H -0.27 0.10 0.11 -0.55 8.34 7.72 2wkdA1 PHE 80 HA 0.07 0.02 0.32 -0.75 4.62 4.27 2wkdA1 PHE 80 HB2 0.06 0.07 0.09 -0.04 3.15 3.33 2wkdA1 PHE 80 HB3 0.05 0.01 0.22 -0.04 3.06 3.29 2wkdA1 PHE 80 HD2 0.04 0.03 -0.02 -0.04 7.28 7.28 2wkdA1 PHE 80 HE2 0.02 -0.01 0.00 -0.04 7.38 7.36 2wkdA1 PHE 80 HZ 0.02 -0.01 0.01 -0.04 7.32 7.29 2wkdA1 PRO 81 HA 0.17 0.20 0.41 -0.51 4.44 4.72 2wkdA1 PRO 81 HB2 -0.04 0.06 -0.20 -0.04 2.28 2.06 2wkdA1 PRO 81 HB3 0.10 -0.02 -0.13 -0.04 2.02 1.93 2wkdA1 PRO 81 HG2 0.08 0.05 -0.03 -0.04 2.03 2.09 2wkdA1 PRO 81 HG3 0.10 -0.02 -0.04 -0.04 2.03 2.03 2wkdA1 PRO 81 HD2 0.12 0.01 0.03 -0.04 3.68 3.79 2wkdA1 PRO 81 HD3 0.18 0.07 -0.48 -0.04 3.65 3.38 2wkdA1 THR 82 H 0.08 0.66 0.43 -0.55 8.28 8.90 2wkdA1 THR 82 HA 0.06 0.09 0.84 -0.75 4.39 4.63 2wkdA1 THR 82 HB 0.05 -0.02 0.20 -0.04 4.32 4.52 2wkdA1 THR 82 HG23 0.05 -0.02 -0.09 -0.04 1.22 1.12 2wkdA1 VAL 83 H 0.05 0.21 0.12 -0.55 8.24 8.07 2wkdA1 VAL 83 HA -0.03 0.40 1.00 -0.75 4.13 4.75 2wkdA1 VAL 83 HB 0.01 -0.04 0.09 -0.04 2.12 2.14 2wkdA1 VAL 83 HG13 -0.08 -0.01 -0.24 -0.04 0.97 0.59 2wkdA1 VAL 83 HG23 -0.06 0.03 -0.22 -0.04 0.95 0.66 2wkdA1 GLU 84 H 0.01 0.56 0.26 -0.55 8.60 8.88 2wkdA1 GLU 84 HA 0.14 0.13 0.95 -0.75 4.29 4.76 2wkdA1 GLU 84 HB2 0.04 -0.03 0.07 -0.04 2.09 2.13 2wkdA1 GLU 84 HB3 0.08 0.10 -0.03 -0.04 1.99 2.09 2wkdA1 GLU 84 HG2 0.07 0.02 -0.02 -0.04 2.34 2.38 2wkdA1 GLU 84 HG3 0.06 -0.04 -0.33 -0.04 2.34 1.98 2wkdA1 LYS 85 H 0.24 0.12 0.14 -0.55 8.42 8.36 2wkdA1 LYS 85 HA -0.07 0.20 0.82 -0.75 4.32 4.52 2wkdA1 LYS 85 HB2 0.35 -0.03 0.09 -0.04 1.87 2.24 2wkdA1 LYS 85 HB3 0.10 -0.04 0.09 -0.04 1.79 1.90 2wkdA1 LYS 85 HG2 -0.88 0.03 -0.20 -0.04 1.46 0.37 2wkdA1 LYS 85 HG3 -0.23 0.07 0.11 -0.04 1.46 1.37 2wkdA1 LYS 85 HD2 0.18 -0.01 -0.02 -0.04 1.69 1.81 2wkdA1 LYS 85 HD3 0.13 -0.04 -0.04 -0.04 1.68 1.70 2wkdA1 LYS 85 HE2 -0.47 -0.01 -0.03 -0.04 2.99 2.44 2wkdA1 LYS 85 HE3 -0.15 -0.01 0.04 -0.04 2.99 2.83 2wkdA1 VAL 86 H -0.18 0.77 0.30 -0.55 8.24 8.59 2wkdA1 VAL 86 HA -0.00 0.10 0.77 -0.75 4.13 4.25 2wkdA1 VAL 86 HB -0.07 -0.03 -0.11 -0.04 2.12 1.86 2wkdA1 VAL 86 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 2wkdA1 VAL 86 HG23 -0.02 0.00 -0.26 -0.04 0.95 0.64 2wkdA1 PHE 87 H 0.22 0.18 0.13 -0.55 8.34 8.31 2wkdA1 PHE 87 HA 0.02 0.14 0.95 -0.75 4.62 4.98 2wkdA1 PHE 87 HB2 0.01 0.00 0.07 -0.04 3.15 3.20 2wkdA1 PHE 87 HB3 0.01 0.04 -0.01 -0.04 3.06 3.06 2wkdA1 PHE 87 HD2 0.02 -0.00 -0.03 -0.04 7.28 7.23 2wkdA1 PHE 87 HE2 0.03 0.02 -0.05 -0.04 7.38 7.34 2wkdA1 PHE 87 HZ 0.04 -0.01 -0.05 -0.04 7.32 7.25 2wkdA1 ILE 88 H 0.11 0.11 0.07 -0.55 8.25 7.99 2wkdA1 ILE 88 HA 0.07 0.25 0.70 -0.75 4.18 4.44 2wkdA1 ILE 88 HB 0.03 0.02 0.06 -0.04 1.89 1.96 2wkdA1 ILE 88 HG12 0.01 0.01 -0.06 -0.04 1.49 1.40 2wkdA1 ILE 88 HG13 0.03 0.08 -0.19 -0.04 1.21 1.08 2wkdA1 ILE 88 HG23 0.03 0.01 0.03 -0.04 0.93 0.95 2wkdA1 ILE 88 HD13 -0.01 -0.01 -0.22 -0.04 0.88 0.59