============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 10 1.000 2.266 -11.424 9.621 -99.200 -91.000 TYR 17 0.840 -0.370 0.358 -10.982 -99.200 -91.000 HIS 23 0.900 -5.852 11.680 6.830 -99.200 -91.000 PHE 29 1.000 2.115 2.018 -0.885 -99.200 -91.000 PHE 35 1.000 2.106 -1.798 1.076 -99.200 -91.000 HIS 39 0.900 -5.504 -5.257 8.753 -99.200 -91.000 TRP 46 1.040 -9.670 3.680 0.735 -99.200 -91.000 TRP6 46 1.020 -7.665 4.549 -0.124 -99.200 -91.000 TYR 62 0.840 -1.602 3.123 -6.749 -99.200 -91.000 PHE 65 1.000 -4.668 -8.929 -0.140 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugvA8 GLY 1 HA2 0.00 -0.07 0.18 -0.51 4.01 3.61 1ugvA8 GLY 1 HA3 0.00 -0.04 0.11 -0.51 4.01 3.57 1ugvA8 SER 2 H 0.00 0.14 -0.02 -0.55 8.46 8.04 1ugvA8 SER 2 HA 0.00 0.13 0.83 -0.75 4.49 4.70 1ugvA8 SER 2 HB2 0.00 0.05 0.04 -0.04 3.95 3.99 1ugvA8 SER 2 HB3 0.00 0.07 -0.11 -0.04 3.93 3.85 1ugvA8 SER 3 H 0.00 0.12 0.05 -0.55 8.46 8.09 1ugvA8 SER 3 HA 0.01 0.02 0.37 -0.75 4.49 4.14 1ugvA8 SER 3 HB2 0.01 -0.00 0.09 -0.04 3.95 4.00 1ugvA8 SER 3 HB3 0.01 0.02 -0.02 -0.04 3.93 3.90 1ugvA8 GLY 4 H 0.01 0.24 0.24 -0.55 8.43 8.37 1ugvA8 GLY 4 HA2 0.01 0.11 0.62 -0.51 4.01 4.24 1ugvA8 GLY 4 HA3 0.01 0.05 0.30 -0.51 4.01 3.86 1ugvA8 SER 5 H 0.01 0.22 0.01 -0.55 8.46 8.15 1ugvA8 SER 5 HA 0.02 0.17 0.88 -0.75 4.49 4.80 1ugvA8 SER 5 HB2 0.03 0.06 0.07 -0.04 3.95 4.07 1ugvA8 SER 5 HB3 0.02 0.03 -0.08 -0.04 3.93 3.86 1ugvA8 SER 6 H 0.00 0.02 0.05 -0.55 8.46 7.99 1ugvA8 SER 6 HA 0.01 0.26 1.00 -0.75 4.49 5.01 1ugvA8 SER 6 HB2 -0.00 -0.06 -0.02 -0.04 3.95 3.83 1ugvA8 SER 6 HB3 -0.01 0.01 -0.01 -0.04 3.93 3.88 1ugvA8 GLY 7 H -0.01 -0.04 0.13 -0.55 8.43 7.96 1ugvA8 GLY 7 HA2 -0.06 0.04 0.41 -0.51 4.01 3.89 1ugvA8 GLY 7 HA3 -0.04 0.03 0.30 -0.51 4.01 3.79 1ugvA8 THR 8 H -0.18 0.14 0.18 -0.55 8.28 7.88 1ugvA8 THR 8 HA -0.26 0.23 0.88 -0.75 4.39 4.48 1ugvA8 THR 8 HB -1.70 -0.02 0.02 -0.04 4.32 2.58 1ugvA8 THR 8 HG23 -0.11 0.03 -0.04 -0.04 1.22 1.06 1ugvA8 PRO 9 HA -0.03 0.10 0.50 -0.51 4.44 4.50 1ugvA8 PRO 9 HB2 0.14 0.02 0.23 -0.04 2.28 2.63 1ugvA8 PRO 9 HB3 0.05 0.00 0.09 -0.04 2.02 2.12 1ugvA8 PRO 9 HG2 0.22 0.01 0.07 -0.04 2.03 2.30 1ugvA8 PRO 9 HG3 0.09 0.03 0.05 -0.04 2.03 2.16 1ugvA8 PRO 9 HD2 0.32 0.06 0.13 -0.04 3.68 4.16 1ugvA8 PRO 9 HD3 0.03 0.44 0.15 -0.04 3.65 4.22 1ugvA8 PHE 10 H -0.34 0.83 -0.03 -0.55 8.34 8.25 1ugvA8 PHE 10 HA 0.06 0.06 0.38 -0.75 4.62 4.37 1ugvA8 PHE 10 HB2 0.05 -0.09 0.24 -0.04 3.15 3.32 1ugvA8 PHE 10 HB3 0.06 0.27 0.10 -0.04 3.06 3.45 1ugvA8 PHE 10 HD2 0.03 0.16 -0.34 -0.04 7.28 7.10 1ugvA8 PHE 10 HE2 0.02 0.01 -0.06 -0.04 7.38 7.30 1ugvA8 PHE 10 HZ 0.01 0.03 -0.06 -0.04 7.32 7.26 1ugvA8 ARG 11 H 0.32 0.22 0.28 -0.55 8.46 8.72 1ugvA8 ARG 11 HA 0.10 0.27 1.08 -0.75 4.34 5.04 1ugvA8 ARG 11 HB2 0.20 0.03 0.12 -0.04 1.90 2.22 1ugvA8 ARG 11 HB3 0.30 0.08 0.13 -0.04 1.80 2.27 1ugvA8 ARG 11 HG2 0.13 -0.03 0.19 -0.04 1.67 1.92 1ugvA8 ARG 11 HG3 0.07 0.05 0.03 -0.04 1.67 1.77 1ugvA8 ARG 11 HD2 0.09 -0.02 0.04 -0.04 3.22 3.30 1ugvA8 ARG 11 HD3 0.15 0.04 0.09 -0.04 3.22 3.45 1ugvA8 LYS 12 H 0.17 0.20 0.22 -0.55 8.42 8.46 1ugvA8 LYS 12 HA 0.11 0.36 0.92 -0.75 4.32 4.95 1ugvA8 LYS 12 HB2 0.07 -0.05 0.01 -0.04 1.87 1.86 1ugvA8 LYS 12 HB3 0.06 -0.01 0.10 -0.04 1.79 1.90 1ugvA8 LYS 12 HG2 0.22 -0.05 -0.03 -0.04 1.46 1.56 1ugvA8 LYS 12 HG3 0.21 -0.11 -0.59 -0.04 1.46 0.93 1ugvA8 LYS 12 HD2 0.06 0.01 -0.08 -0.04 1.69 1.64 1ugvA8 LYS 12 HD3 0.07 -0.00 -0.10 -0.04 1.68 1.60 1ugvA8 LYS 12 HE2 0.21 -0.04 -0.06 -0.04 2.99 3.07 1ugvA8 LYS 12 HE3 0.28 0.02 -0.08 -0.04 2.99 3.17 1ugvA8 ALA 13 H 0.03 0.30 0.24 -0.55 8.40 8.43 1ugvA8 ALA 13 HA -0.10 0.03 0.37 -0.75 4.34 3.89 1ugvA8 ALA 13 HB3 -0.39 0.04 -0.18 -0.04 1.41 0.84 1ugvA8 LYS 14 H -0.04 0.32 -0.05 -0.55 8.42 8.09 1ugvA8 LYS 14 HA -0.13 0.36 0.92 -0.75 4.32 4.71 1ugvA8 LYS 14 HB2 -0.07 -0.04 -0.14 -0.04 1.87 1.59 1ugvA8 LYS 14 HB3 -0.04 0.12 0.03 -0.04 1.79 1.86 1ugvA8 LYS 14 HG2 -0.08 0.14 -0.46 -0.04 1.46 1.02 1ugvA8 LYS 14 HG3 -0.11 -0.08 -0.29 -0.04 1.46 0.94 1ugvA8 LYS 14 HD2 -0.07 0.00 -0.07 -0.04 1.69 1.51 1ugvA8 LYS 14 HD3 -0.05 -0.02 -0.09 -0.04 1.68 1.48 1ugvA8 LYS 14 HE2 -0.06 -0.00 -0.06 -0.04 2.99 2.82 1ugvA8 LYS 14 HE3 -0.06 -0.01 -0.14 -0.04 2.99 2.74 1ugvA8 ALA 15 H -0.18 0.62 0.25 -0.55 8.40 8.54 1ugvA8 ALA 15 HA 0.14 0.25 0.73 -0.75 4.34 4.71 1ugvA8 ALA 15 HB3 0.05 0.02 -0.00 -0.04 1.41 1.44 1ugvA8 LEU 16 H 0.01 0.58 0.01 -0.55 8.37 8.42 1ugvA8 LEU 16 HA -0.27 0.08 0.47 -0.75 4.35 3.88 1ugvA8 LEU 16 HB2 -0.16 -0.02 -0.01 -0.04 1.64 1.40 1ugvA8 LEU 16 HB3 -0.71 -0.01 -0.04 -0.04 1.64 0.84 1ugvA8 LEU 16 HG -0.03 -0.05 -0.48 -0.04 1.64 1.04 1ugvA8 LEU 16 HD13 0.08 -0.02 -0.13 -0.04 0.93 0.82 1ugvA8 LEU 16 HD23 -0.11 -0.01 -0.15 -0.04 0.89 0.58 1ugvA8 TYR 17 H -0.23 0.21 0.11 -0.55 8.29 7.83 1ugvA8 TYR 17 HA -0.12 0.18 0.91 -0.75 4.56 4.77 1ugvA8 TYR 17 HB2 -1.63 0.02 -0.03 -0.04 3.06 1.39 1ugvA8 TYR 17 HB3 -0.26 0.03 0.08 -0.04 2.98 2.79 1ugvA8 TYR 17 HD2 -0.43 -0.02 0.03 -0.04 7.15 6.69 1ugvA8 TYR 17 HE2 -0.08 0.03 -0.03 -0.04 6.85 6.73 1ugvA8 ALA 18 H 0.14 0.14 0.17 -0.55 8.40 8.30 1ugvA8 ALA 18 HA 0.23 0.07 0.51 -0.75 4.34 4.39 1ugvA8 ALA 18 HB3 0.10 -0.02 0.19 -0.04 1.41 1.64 1ugvA8 CYS 19 H -0.09 0.31 0.27 -0.55 8.50 8.44 1ugvA8 CYS 19 HA 0.06 0.19 0.95 -0.75 4.58 5.02 1ugvA8 CYS 19 HB2 0.12 0.05 -0.04 -0.04 2.97 3.05 1ugvA8 CYS 19 HB3 -0.40 0.03 -0.02 -0.04 2.97 2.54 1ugvA8 LYS 20 H -0.08 0.22 0.10 -0.55 8.42 8.10 1ugvA8 LYS 20 HA -0.11 0.08 1.01 -0.75 4.32 4.54 1ugvA8 LYS 20 HB2 -0.03 -0.04 -0.10 -0.04 1.87 1.66 1ugvA8 LYS 20 HB3 -0.03 0.04 0.12 -0.04 1.79 1.89 1ugvA8 LYS 20 HG2 -0.03 0.08 -0.04 -0.04 1.46 1.43 1ugvA8 LYS 20 HG3 -0.04 -0.03 0.08 -0.04 1.46 1.43 1ugvA8 LYS 20 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 1ugvA8 LYS 20 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 1ugvA8 LYS 20 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 1ugvA8 LYS 20 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1ugvA8 ALA 21 H -0.10 0.10 -0.12 -0.55 8.40 7.73 1ugvA8 ALA 21 HA -0.06 -0.03 0.19 -0.75 4.34 3.68 1ugvA8 ALA 21 HB3 -0.07 -0.01 -0.35 -0.04 1.41 0.93 1ugvA8 GLU 22 H -0.04 -0.22 0.08 -0.55 8.60 7.88 1ugvA8 GLU 22 HA -0.02 0.24 0.69 -0.75 4.29 4.45 1ugvA8 GLU 22 HB2 -0.00 0.01 0.01 -0.04 2.09 2.07 1ugvA8 GLU 22 HB3 -0.01 0.18 -0.07 -0.04 1.99 2.04 1ugvA8 GLU 22 HG2 -0.00 0.07 -0.03 -0.04 2.34 2.33 1ugvA8 GLU 22 HG3 -0.01 -0.26 0.12 -0.04 2.34 2.15 1ugvA8 HIS 23 H 0.03 -0.07 0.14 -0.55 8.41 7.96 1ugvA8 HIS 23 HA -0.05 0.20 0.54 -0.75 4.63 4.56 1ugvA8 HIS 23 HB2 -0.09 0.10 0.12 -0.04 3.26 3.36 1ugvA8 HIS 23 HB3 -0.12 -0.09 0.23 -0.04 3.20 3.18 1ugvA8 HIS 23 HD2 -0.17 0.05 0.09 -0.04 6.97 6.89 1ugvA8 HIS 23 HE1 -0.05 0.10 -0.04 -0.04 7.75 7.72 1ugvA8 ASP 24 H -0.69 -0.18 0.07 -0.55 8.40 7.05 1ugvA8 ASP 24 HA -0.22 0.16 0.29 -0.75 4.63 4.11 1ugvA8 ASP 24 HB2 -0.14 0.19 -0.29 -0.04 2.71 2.43 1ugvA8 ASP 24 HB3 -0.49 -0.09 -0.00 -0.04 2.70 2.08 1ugvA8 SER 25 H -1.58 0.09 0.16 -0.55 8.46 6.58 1ugvA8 SER 25 HA -0.18 0.20 0.47 -0.75 4.49 4.23 1ugvA8 SER 25 HB2 -0.00 0.01 0.17 -0.04 3.95 4.09 1ugvA8 SER 25 HB3 -0.09 -0.06 0.07 -0.04 3.93 3.80 1ugvA8 GLU 26 H -0.31 -0.29 -0.19 -0.55 8.60 7.28 1ugvA8 GLU 26 HA -0.10 0.08 0.46 -0.75 4.29 3.96 1ugvA8 GLU 26 HB2 -0.12 -0.24 0.03 -0.04 2.09 1.72 1ugvA8 GLU 26 HB3 -0.06 0.16 0.07 -0.04 1.99 2.12 1ugvA8 GLU 26 HG2 -0.36 0.08 -0.01 -0.04 2.34 2.02 1ugvA8 GLU 26 HG3 -0.20 -0.12 0.08 -0.04 2.34 2.06 1ugvA8 LEU 27 H 0.05 0.30 0.25 -0.55 8.37 8.43 1ugvA8 LEU 27 HA 0.05 0.25 0.89 -0.75 4.35 4.79 1ugvA8 LEU 27 HB2 0.30 -0.03 -0.08 -0.04 1.64 1.80 1ugvA8 LEU 27 HB3 0.29 0.03 -0.06 -0.04 1.64 1.85 1ugvA8 LEU 27 HG 0.05 -0.08 -0.37 -0.04 1.64 1.20 1ugvA8 LEU 27 HD13 0.06 0.02 -0.26 -0.04 0.93 0.71 1ugvA8 LEU 27 HD23 0.04 0.06 -0.40 -0.04 0.89 0.55 1ugvA8 SER 28 H 0.09 0.29 0.14 -0.55 8.46 8.43 1ugvA8 SER 28 HA -0.33 0.21 1.00 -0.75 4.49 4.62 1ugvA8 SER 28 HB2 -0.01 0.05 0.09 -0.04 3.95 4.05 1ugvA8 SER 28 HB3 -0.07 0.14 0.18 -0.04 3.93 4.13 1ugvA8 PHE 29 H -0.53 0.53 0.34 -0.55 8.34 8.13 1ugvA8 PHE 29 HA 0.05 0.13 0.55 -0.75 4.62 4.59 1ugvA8 PHE 29 HB2 0.02 -0.03 0.09 -0.04 3.15 3.19 1ugvA8 PHE 29 HB3 0.10 0.11 -0.09 -0.04 3.06 3.15 1ugvA8 PHE 29 HD2 0.29 0.03 -0.47 -0.04 7.28 7.08 1ugvA8 PHE 29 HE2 0.24 0.08 -0.11 -0.04 7.38 7.55 1ugvA8 PHE 29 HZ 0.18 -0.04 -0.08 -0.04 7.32 7.34 1ugvA8 THR 30 H 0.22 0.22 0.13 -0.55 8.28 8.30 1ugvA8 THR 30 HA 0.15 0.08 0.96 -0.75 4.39 4.83 1ugvA8 THR 30 HB 0.05 0.04 0.04 -0.04 4.32 4.41 1ugvA8 THR 30 HG23 0.06 -0.01 -0.19 -0.04 1.22 1.04 1ugvA8 ALA 31 H 0.10 0.04 0.01 -0.55 8.40 7.99 1ugvA8 ALA 31 HA 0.05 0.06 -0.08 -0.75 4.34 3.61 1ugvA8 ALA 31 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.34 1ugvA8 GLY 32 H -0.06 0.65 0.23 -0.55 8.43 8.70 1ugvA8 GLY 32 HA2 -0.08 0.00 0.30 -0.51 4.01 3.72 1ugvA8 GLY 32 HA3 -0.06 0.10 0.63 -0.51 4.01 4.17 1ugvA8 THR 33 H -0.14 0.09 0.12 -0.55 8.28 7.80 1ugvA8 THR 33 HA -0.22 0.15 0.93 -0.75 4.39 4.50 1ugvA8 THR 33 HB -0.27 -0.02 0.12 -0.04 4.32 4.11 1ugvA8 THR 33 HG23 -0.59 0.00 -0.08 -0.04 1.22 0.51 1ugvA8 VAL 34 H -0.26 0.19 0.19 -0.55 8.24 7.80 1ugvA8 VAL 34 HA -0.27 0.26 0.85 -0.75 4.13 4.22 1ugvA8 VAL 34 HB -0.13 0.01 0.13 -0.04 2.12 2.08 1ugvA8 VAL 34 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.68 1ugvA8 VAL 34 HG23 -0.08 0.01 -0.13 -0.04 0.95 0.71 1ugvA8 PHE 35 H -0.03 0.73 0.40 -0.55 8.34 8.89 1ugvA8 PHE 35 HA -0.11 0.22 0.97 -0.75 4.62 4.94 1ugvA8 PHE 35 HB2 -0.18 -0.13 0.07 -0.04 3.15 2.87 1ugvA8 PHE 35 HB3 -0.15 0.05 -0.11 -0.04 3.06 2.81 1ugvA8 PHE 35 HD2 -0.22 0.05 -0.26 -0.04 7.28 6.81 1ugvA8 PHE 35 HE2 -0.47 -0.02 -0.22 -0.04 7.38 6.63 1ugvA8 PHE 35 HZ -4.01 -0.02 -0.17 -0.04 7.32 3.07 1ugvA8 ASP 36 H 0.02 0.32 0.24 -0.55 8.40 8.43 1ugvA8 ASP 36 HA 0.08 0.02 0.47 -0.75 4.63 4.45 1ugvA8 ASP 36 HB2 -0.04 0.02 0.15 -0.04 2.71 2.80 1ugvA8 ASP 36 HB3 -0.16 0.04 -0.06 -0.04 2.70 2.48 1ugvA8 ASN 37 H 0.11 0.08 0.14 -0.55 8.53 8.32 1ugvA8 ASN 37 HA 0.16 0.04 0.51 -0.75 4.76 4.71 1ugvA8 ASN 37 HB2 -0.73 -0.10 -0.14 -0.04 2.88 1.87 1ugvA8 ASN 37 HB3 -0.26 0.04 0.19 -0.04 2.79 2.71 1ugvA8 ASN 37 HD21 -0.70 -0.06 -0.05 -0.04 7.03 6.18 1ugvA8 ASN 37 HD22 -0.08 0.08 -0.02 -0.04 7.74 7.68 1ugvA8 VAL 38 H 0.13 0.44 0.03 -0.55 8.24 8.29 1ugvA8 VAL 38 HA -0.20 0.21 0.76 -0.75 4.13 4.14 1ugvA8 VAL 38 HB 0.04 0.01 -0.34 -0.04 2.12 1.78 1ugvA8 VAL 38 HG13 -0.24 -0.02 -0.25 -0.04 0.97 0.42 1ugvA8 VAL 38 HG23 -0.04 -0.04 -0.42 -0.04 0.95 0.41 1ugvA8 HIS 39 H -0.07 0.17 0.06 -0.55 8.41 8.03 1ugvA8 HIS 39 HA 0.19 0.07 0.40 -0.75 4.63 4.54 1ugvA8 HIS 39 HB2 0.08 0.05 0.09 -0.04 3.26 3.44 1ugvA8 HIS 39 HB3 0.11 0.17 0.03 -0.04 3.20 3.46 1ugvA8 HIS 39 HD2 0.05 -0.03 -0.15 -0.04 6.97 6.80 1ugvA8 HIS 39 HE1 0.02 -0.15 -0.06 -0.04 7.75 7.51 1ugvA8 PRO 40 HA 0.18 -0.03 0.72 -0.51 4.44 4.79 1ugvA8 PRO 40 HB2 0.09 0.16 0.13 -0.04 2.28 2.61 1ugvA8 PRO 40 HB3 0.12 -0.07 0.11 -0.04 2.02 2.15 1ugvA8 PRO 40 HG2 0.07 0.07 0.16 -0.04 2.03 2.29 1ugvA8 PRO 40 HG3 0.08 0.01 0.11 -0.04 2.03 2.19 1ugvA8 PRO 40 HD2 0.15 0.14 0.21 -0.04 3.68 4.15 1ugvA8 PRO 40 HD3 0.21 0.09 0.20 -0.04 3.65 4.11 1ugvA8 SER 41 H 0.19 0.15 0.47 -0.55 8.46 8.72 1ugvA8 SER 41 HA 0.12 0.08 0.27 -0.75 4.49 4.20 1ugvA8 SER 41 HB2 0.10 -0.02 0.06 -0.04 3.95 4.05 1ugvA8 SER 41 HB3 0.17 0.01 -0.31 -0.04 3.93 3.76 1ugvA8 GLN 42 H 0.06 0.04 0.13 -0.55 8.47 8.15 1ugvA8 GLN 42 HA 0.04 0.22 0.63 -0.75 4.36 4.50 1ugvA8 GLN 42 HB2 0.02 -0.06 0.11 -0.04 2.15 2.18 1ugvA8 GLN 42 HB3 0.02 0.00 -0.02 -0.04 2.02 1.98 1ugvA8 GLN 42 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 1ugvA8 GLN 42 HG3 0.01 0.05 0.05 -0.04 2.39 2.46 1ugvA8 GLN 42 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1ugvA8 GLN 42 HE22 -0.03 0.02 -0.05 -0.04 7.69 7.58 1ugvA8 GLU 43 H 0.10 -0.07 -0.09 -0.55 8.60 8.00 1ugvA8 GLU 43 HA 0.10 0.18 0.55 -0.75 4.29 4.36 1ugvA8 GLU 43 HB2 0.05 -0.10 0.03 -0.04 2.09 2.03 1ugvA8 GLU 43 HB3 0.38 0.03 -0.21 -0.04 1.99 2.15 1ugvA8 GLU 43 HG2 0.04 0.06 0.01 -0.04 2.34 2.41 1ugvA8 GLU 43 HG3 -0.10 -0.06 -0.03 -0.04 2.34 2.11 1ugvA8 PRO 44 HA 0.09 0.08 0.54 -0.51 4.44 4.64 1ugvA8 PRO 44 HB2 0.07 0.02 0.04 -0.04 2.28 2.37 1ugvA8 PRO 44 HB3 0.06 0.06 0.08 -0.04 2.02 2.18 1ugvA8 PRO 44 HG2 0.11 0.02 0.12 -0.04 2.03 2.23 1ugvA8 PRO 44 HG3 0.07 0.06 0.09 -0.04 2.03 2.21 1ugvA8 PRO 44 HD2 0.19 0.05 0.15 -0.04 3.68 4.03 1ugvA8 PRO 44 HD3 0.10 0.20 0.24 -0.04 3.65 4.14 1ugvA8 GLY 45 H 0.06 0.20 0.21 -0.55 8.43 8.35 1ugvA8 GLY 45 HA2 -0.07 0.00 0.30 -0.51 4.01 3.73 1ugvA8 GLY 45 HA3 -0.17 0.13 0.58 -0.51 4.01 4.04 1ugvA8 TRP 46 H 0.17 0.39 -0.01 -0.55 7.97 7.98 1ugvA8 TRP 46 HA 0.02 0.10 0.95 -0.75 4.62 4.93 1ugvA8 TRP 46 HB2 0.02 -0.03 -0.16 -0.04 3.23 3.02 1ugvA8 TRP 46 HB3 0.02 -0.02 -0.04 -0.04 3.23 3.15 1ugvA8 TRP 46 HD1 0.01 0.03 -0.46 -0.04 7.22 6.76 1ugvA8 TRP 46 HE1 -0.00 0.02 -0.08 -0.04 10.20 10.09 1ugvA8 TRP 46 HE3 -0.00 0.06 -0.50 -0.04 7.59 7.10 1ugvA8 TRP 46 HZ2 -0.03 0.02 -0.04 -0.04 7.44 7.35 1ugvA8 TRP 46 HZ3 -0.04 0.01 -0.19 -0.04 7.13 6.87 1ugvA8 TRP 46 HH2 -0.08 0.01 -0.05 -0.04 7.19 7.04 1ugvA8 LEU 47 H 0.19 0.95 0.41 -0.55 8.37 9.37 1ugvA8 LEU 47 HA 0.16 0.06 1.08 -0.75 4.35 4.89 1ugvA8 LEU 47 HB2 -0.07 -0.03 -0.09 -0.04 1.64 1.40 1ugvA8 LEU 47 HB3 -0.00 0.05 -0.03 -0.04 1.64 1.62 1ugvA8 LEU 47 HG 0.01 -0.11 -0.10 -0.04 1.64 1.40 1ugvA8 LEU 47 HD13 -0.11 0.02 -0.13 -0.04 0.93 0.67 1ugvA8 LEU 47 HD23 0.17 0.01 -0.29 -0.04 0.89 0.73 1ugvA8 GLU 48 H 0.15 1.16 0.41 -0.55 8.60 9.77 1ugvA8 GLU 48 HA 0.02 0.34 1.14 -0.75 4.29 5.04 1ugvA8 GLU 48 HB2 0.17 -0.19 -0.07 -0.04 2.09 1.97 1ugvA8 GLU 48 HB3 0.47 0.02 0.08 -0.04 1.99 2.52 1ugvA8 GLU 48 HG2 0.18 0.01 -0.12 -0.04 2.34 2.37 1ugvA8 GLU 48 HG3 0.06 0.35 0.06 -0.04 2.34 2.77 1ugvA8 GLY 49 H -0.12 0.18 0.09 -0.55 8.43 8.03 1ugvA8 GLY 49 HA2 -0.29 0.52 1.04 -0.51 4.01 4.77 1ugvA8 GLY 49 HA3 -0.16 -0.08 0.26 -0.51 4.01 3.52 1ugvA8 THR 50 H -0.04 0.66 0.23 -0.55 8.28 8.57 1ugvA8 THR 50 HA 0.00 0.25 0.93 -0.75 4.39 4.82 1ugvA8 THR 50 HB -0.08 -0.00 0.04 -0.04 4.32 4.24 1ugvA8 THR 50 HG23 -0.03 -0.05 -0.21 -0.04 1.22 0.89 1ugvA8 LEU 51 H 0.05 0.85 0.18 -0.55 8.37 8.90 1ugvA8 LEU 51 HA 0.04 0.05 0.85 -0.75 4.35 4.53 1ugvA8 LEU 51 HB2 0.27 0.02 -0.14 -0.04 1.64 1.75 1ugvA8 LEU 51 HB3 0.19 0.08 0.02 -0.04 1.64 1.89 1ugvA8 LEU 51 HG 0.08 0.02 -0.25 -0.04 1.64 1.45 1ugvA8 LEU 51 HD13 -0.05 -0.01 0.00 -0.04 0.93 0.83 1ugvA8 LEU 51 HD23 0.30 -0.02 -0.04 -0.04 0.89 1.09 1ugvA8 ASN 52 H 0.00 0.14 0.11 -0.55 8.53 8.24 1ugvA8 ASN 52 HA 0.00 0.01 0.36 -0.75 4.76 4.38 1ugvA8 ASN 52 HB2 0.03 0.15 -0.25 -0.04 2.88 2.76 1ugvA8 ASN 52 HB3 0.01 0.04 0.23 -0.04 2.79 3.03 1ugvA8 ASN 52 HD21 0.03 0.04 -0.08 -0.04 7.03 6.98 1ugvA8 ASN 52 HD22 0.00 0.00 0.00 -0.04 7.74 7.71 1ugvA8 GLY 53 H -0.00 0.04 -0.07 -0.55 8.43 7.85 1ugvA8 GLY 53 HA2 -0.01 -0.01 0.22 -0.51 4.01 3.70 1ugvA8 GLY 53 HA3 -0.00 0.05 0.33 -0.51 4.01 3.87 1ugvA8 LYS 54 H 0.01 -0.08 -0.66 -0.55 8.42 7.14 1ugvA8 LYS 54 HA 0.01 0.08 0.77 -0.75 4.32 4.43 1ugvA8 LYS 54 HB2 0.02 0.14 -0.15 -0.04 1.87 1.84 1ugvA8 LYS 54 HB3 0.04 0.14 0.12 -0.04 1.79 2.05 1ugvA8 LYS 54 HG2 0.01 0.06 -0.13 -0.04 1.46 1.36 1ugvA8 LYS 54 HG3 0.00 -0.02 0.10 -0.04 1.46 1.50 1ugvA8 LYS 54 HD2 0.00 -0.04 0.02 -0.04 1.69 1.64 1ugvA8 LYS 54 HD3 0.02 0.00 0.02 -0.04 1.68 1.69 1ugvA8 LYS 54 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1ugvA8 LYS 54 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 1ugvA8 THR 55 H 0.00 0.17 0.14 -0.55 8.28 8.04 1ugvA8 THR 55 HA 0.01 0.32 1.09 -0.75 4.39 5.05 1ugvA8 THR 55 HB 0.00 -0.05 0.07 -0.04 4.32 4.31 1ugvA8 THR 55 HG23 0.01 0.03 -0.06 -0.04 1.22 1.17 1ugvA8 GLY 56 H 0.01 0.42 0.27 -0.55 8.43 8.58 1ugvA8 GLY 56 HA2 -0.02 -0.01 0.52 -0.51 4.01 3.99 1ugvA8 GLY 56 HA3 -0.01 0.27 0.37 -0.51 4.01 4.13 1ugvA8 LEU 57 H -0.05 0.40 0.04 -0.55 8.37 8.22 1ugvA8 LEU 57 HA 0.06 0.27 0.82 -0.75 4.35 4.75 1ugvA8 LEU 57 HB2 -0.21 -0.13 -0.04 -0.04 1.64 1.22 1ugvA8 LEU 57 HB3 -0.13 0.00 -0.00 -0.04 1.64 1.47 1ugvA8 LEU 57 HG -0.08 0.01 -0.09 -0.04 1.64 1.43 1ugvA8 LEU 57 HD13 -0.30 -0.02 -0.04 -0.04 0.93 0.53 1ugvA8 LEU 57 HD23 0.03 0.02 -0.10 -0.04 0.89 0.79 1ugvA8 ILE 58 H 0.26 0.71 0.40 -0.55 8.25 9.07 1ugvA8 ILE 58 HA 0.29 0.19 0.82 -0.75 4.18 4.73 1ugvA8 ILE 58 HB -0.15 -0.09 -0.16 -0.04 1.89 1.45 1ugvA8 ILE 58 HG12 0.01 0.04 -0.22 -0.04 1.49 1.28 1ugvA8 ILE 58 HG13 -0.02 0.02 -0.99 -0.04 1.21 0.18 1ugvA8 ILE 58 HG23 -0.29 0.01 -0.28 -0.04 0.93 0.32 1ugvA8 ILE 58 HD13 -0.65 -0.02 -0.25 -0.04 0.88 -0.08 1ugvA8 PRO 59 HA -0.76 0.18 0.66 -0.51 4.44 4.01 1ugvA8 PRO 59 HB2 -0.21 -0.02 -0.01 -0.04 2.28 2.01 1ugvA8 PRO 59 HB3 -0.53 0.09 0.07 -0.04 2.02 1.61 1ugvA8 PRO 59 HG2 0.12 0.06 0.05 -0.04 2.03 2.22 1ugvA8 PRO 59 HG3 -0.01 0.07 0.03 -0.04 2.03 2.08 1ugvA8 PRO 59 HD2 0.41 0.14 0.09 -0.04 3.68 4.28 1ugvA8 PRO 59 HD3 0.38 0.18 0.15 -0.04 3.65 4.32 1ugvA8 GLU 60 H -0.26 0.37 0.20 -0.55 8.60 8.36 1ugvA8 GLU 60 HA -0.04 0.04 0.24 -0.75 4.29 3.78 1ugvA8 GLU 60 HB2 0.05 0.03 0.01 -0.04 2.09 2.13 1ugvA8 GLU 60 HB3 -0.05 -0.03 -0.15 -0.04 1.99 1.73 1ugvA8 GLU 60 HG2 -0.03 0.05 -0.49 -0.04 2.34 1.83 1ugvA8 GLU 60 HG3 -0.03 -0.00 -0.09 -0.04 2.34 2.18 1ugvA8 ASN 61 H -0.17 0.05 -0.63 -0.55 8.53 7.23 1ugvA8 ASN 61 HA 0.04 0.19 0.63 -0.75 4.76 4.87 1ugvA8 ASN 61 HB2 0.03 0.03 0.17 -0.04 2.88 3.07 1ugvA8 ASN 61 HB3 -0.07 0.01 0.06 -0.04 2.79 2.74 1ugvA8 ASN 61 HD21 0.10 0.03 -0.10 -0.04 7.03 7.02 1ugvA8 ASN 61 HD22 -0.23 -0.01 -0.08 -0.04 7.74 7.38 1ugvA8 TYR 62 H 0.15 0.44 -0.46 -0.55 8.29 7.87 1ugvA8 TYR 62 HA 0.26 0.13 0.80 -0.75 4.56 5.00 1ugvA8 TYR 62 HB2 0.08 -0.03 -0.01 -0.04 3.06 3.06 1ugvA8 TYR 62 HB3 0.29 -0.03 0.09 -0.04 2.98 3.29 1ugvA8 TYR 62 HD2 0.17 0.14 -0.13 -0.04 7.15 7.30 1ugvA8 TYR 62 HE2 -0.05 0.09 -0.45 -0.04 6.85 6.40 1ugvA8 VAL 63 H 0.09 0.30 -0.01 -0.55 8.24 8.07 1ugvA8 VAL 63 HA 0.05 0.26 0.91 -0.75 4.13 4.59 1ugvA8 VAL 63 HB -0.16 -0.13 -0.12 -0.04 2.12 1.66 1ugvA8 VAL 63 HG13 -0.13 0.00 -0.50 -0.04 0.97 0.30 1ugvA8 VAL 63 HG23 -0.15 0.03 -0.10 -0.04 0.95 0.69 1ugvA8 GLU 64 H -0.06 0.10 0.07 -0.55 8.60 8.17 1ugvA8 GLU 64 HA 0.06 0.12 0.70 -0.75 4.29 4.42 1ugvA8 GLU 64 HB2 0.00 0.08 -0.05 -0.04 2.09 2.08 1ugvA8 GLU 64 HB3 -0.02 0.01 -0.03 -0.04 1.99 1.91 1ugvA8 GLU 64 HG2 0.01 -0.07 -0.01 -0.04 2.34 2.22 1ugvA8 GLU 64 HG3 0.05 0.16 -0.16 -0.04 2.34 2.35 1ugvA8 PHE 65 H 0.16 0.13 0.08 -0.55 8.34 8.16 1ugvA8 PHE 65 HA 0.03 0.01 0.52 -0.75 4.62 4.44 1ugvA8 PHE 65 HB2 0.02 -0.03 0.13 -0.04 3.15 3.23 1ugvA8 PHE 65 HB3 0.02 0.15 0.06 -0.04 3.06 3.24 1ugvA8 PHE 65 HD2 0.03 0.05 0.10 -0.04 7.28 7.41 1ugvA8 PHE 65 HE2 0.03 0.00 -0.09 -0.04 7.38 7.28 1ugvA8 PHE 65 HZ 0.04 -0.05 -0.13 -0.04 7.32 7.14 1ugvA8 LEU 66 H 0.12 0.02 0.07 -0.55 8.37 8.04 1ugvA8 LEU 66 HA 0.06 0.26 0.83 -0.75 4.35 4.74 1ugvA8 LEU 66 HB2 0.04 -0.04 -0.01 -0.04 1.64 1.58 1ugvA8 LEU 66 HB3 0.02 -0.00 0.12 -0.04 1.64 1.74 1ugvA8 LEU 66 HG 0.01 0.01 -0.08 -0.04 1.64 1.55 1ugvA8 LEU 66 HD13 -0.01 -0.04 -0.18 -0.04 0.93 0.67 1ugvA8 LEU 66 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.82 1ugvA8 SER 67 H 0.03 0.20 0.10 -0.55 8.46 8.24 1ugvA8 SER 67 HA 0.02 0.00 0.41 -0.75 4.49 4.17 1ugvA8 SER 67 HB2 0.01 0.05 0.01 -0.04 3.95 3.98 1ugvA8 SER 67 HB3 0.04 0.22 0.24 -0.04 3.93 4.39 1ugvA8 GLY 68 H 0.00 0.20 0.17 -0.55 8.43 8.25 1ugvA8 GLY 68 HA2 -0.00 0.21 0.86 -0.51 4.01 4.57 1ugvA8 GLY 68 HA3 -0.01 0.03 0.28 -0.51 4.01 3.80 1ugvA8 PRO 69 HA -0.00 0.08 0.46 -0.51 4.44 4.47 1ugvA8 PRO 69 HB2 -0.01 0.01 0.19 -0.04 2.28 2.44 1ugvA8 PRO 69 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1ugvA8 PRO 69 HG2 -0.01 0.03 0.12 -0.04 2.03 2.13 1ugvA8 PRO 69 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 1ugvA8 PRO 69 HD2 -0.01 0.09 0.13 -0.04 3.68 3.85 1ugvA8 PRO 69 HD3 -0.00 0.17 0.22 -0.04 3.65 4.00 1ugvA8 SER 70 H -0.01 0.53 -0.01 -0.55 8.46 8.43 1ugvA8 SER 70 HA -0.01 -0.04 0.39 -0.75 4.49 4.07 1ugvA8 SER 70 HB2 -0.01 -0.07 -0.44 -0.04 3.95 3.39 1ugvA8 SER 70 HB3 -0.01 -0.00 -0.06 -0.04 3.93 3.81 1ugvA8 SER 71 H -0.01 0.09 0.07 -0.55 8.46 8.06 1ugvA8 SER 71 HA -0.01 -0.05 0.40 -0.75 4.49 4.07 1ugvA8 SER 71 HB2 -0.02 -0.05 -0.16 -0.04 3.95 3.69 1ugvA8 SER 71 HB3 -0.02 0.15 0.24 -0.04 3.93 4.25 1ugvA8 GLY 72 H -0.01 0.02 -0.00 -0.55 8.43 7.89 1ugvA8 GLY 72 HA2 -0.01 0.08 0.16 -0.51 4.01 3.73 1ugvA8 GLY 72 HA3 -0.01 0.23 0.37 -0.51 4.01 4.09