============================================================================= 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 2 1.000 -6.812 10.171 6.337 -99.200 -91.000 TYR 8 0.840 6.294 11.501 -0.050 -99.200 -91.000 TYR 19 0.840 -5.679 -3.318 -1.136 -99.200 -91.000 PHE 20 1.000 -3.460 5.085 -4.945 -99.200 -91.000 TYR 21 0.840 -12.008 6.042 -3.048 -99.200 -91.000 PHE 31 1.000 0.018 3.015 -1.713 -99.200 -91.000 TYR 33 0.840 3.711 2.208 4.851 -99.200 -91.000 PHE 43 1.000 -7.002 4.690 4.667 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uuaA1 ASP 1 HA -0.35 -0.01 0.20 -0.75 4.63 3.72 1uuaA1 ASP 1 HB2 -0.12 -0.09 0.04 -0.04 2.71 2.51 1uuaA1 ASP 1 HB3 -0.12 0.06 0.07 -0.04 2.70 2.67 1uuaA1 PHE 2 H -0.47 0.20 0.01 -0.55 8.34 7.52 1uuaA1 PHE 2 HA 0.10 0.20 0.84 -0.75 4.62 5.00 1uuaA1 PHE 2 HB2 0.25 -0.04 0.15 -0.04 3.15 3.46 1uuaA1 PHE 2 HB3 0.11 0.00 -0.10 -0.04 3.06 3.03 1uuaA1 PHE 2 HD2 0.16 -0.02 -0.11 -0.04 7.28 7.27 1uuaA1 PHE 2 HE2 0.13 0.05 -0.07 -0.04 7.38 7.46 1uuaA1 PHE 2 HZ 0.09 0.01 -0.01 -0.04 7.32 7.36 1uuaA1 CYS 3 H 0.10 0.02 -0.08 -0.55 8.50 7.99 1uuaA1 CYS 3 HA 0.11 0.20 0.93 -0.75 4.58 5.06 1uuaA1 CYS 3 HB2 -0.01 0.10 -0.02 -0.04 2.97 3.00 1uuaA1 CYS 3 HB3 -0.04 -0.06 0.08 -0.04 2.97 2.92 1uuaA1 LEU 4 H 0.05 0.06 0.10 -0.55 8.37 8.03 1uuaA1 LEU 4 HA 0.14 0.09 0.80 -0.75 4.35 4.62 1uuaA1 LEU 4 HB2 0.06 0.01 0.16 -0.04 1.64 1.82 1uuaA1 LEU 4 HB3 0.04 0.02 0.03 -0.04 1.64 1.70 1uuaA1 LEU 4 HG 0.02 -0.09 0.04 -0.04 1.64 1.57 1uuaA1 LEU 4 HD13 0.02 0.03 -0.16 -0.04 0.93 0.78 1uuaA1 LEU 4 HD23 -0.00 0.01 0.00 -0.04 0.89 0.87 1uuaA1 GLU 5 H 0.13 -0.08 -0.28 -0.55 8.60 7.82 1uuaA1 GLU 5 HA 0.06 0.16 0.68 -0.75 4.29 4.43 1uuaA1 GLU 5 HB2 0.12 -0.09 0.07 -0.04 2.09 2.15 1uuaA1 GLU 5 HB3 0.05 0.10 0.04 -0.04 1.99 2.15 1uuaA1 GLU 5 HG2 0.05 -0.24 -0.07 -0.04 2.34 2.03 1uuaA1 GLU 5 HG3 0.05 0.30 0.13 -0.04 2.34 2.78 1uuaA1 PRO 6 HA -0.04 0.07 0.41 -0.51 4.44 4.38 1uuaA1 PRO 6 HB2 -0.06 0.09 -0.02 -0.04 2.28 2.25 1uuaA1 PRO 6 HB3 -0.03 -0.02 0.10 -0.04 2.02 2.03 1uuaA1 PRO 6 HG2 0.01 0.02 0.07 -0.04 2.03 2.08 1uuaA1 PRO 6 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 1uuaA1 PRO 6 HD2 0.01 0.09 0.17 -0.04 3.68 3.90 1uuaA1 PRO 6 HD3 0.03 0.14 0.28 -0.04 3.65 4.07 1uuaA1 PRO 7 HA -0.43 0.13 0.38 -0.51 4.44 4.01 1uuaA1 PRO 7 HB2 -0.46 -0.07 -0.01 -0.04 2.28 1.69 1uuaA1 PRO 7 HB3 -1.70 0.08 0.06 -0.04 2.02 0.42 1uuaA1 PRO 7 HG2 -0.38 -0.01 0.08 -0.04 2.03 1.68 1uuaA1 PRO 7 HG3 -0.94 0.05 0.04 -0.04 2.03 1.14 1uuaA1 PRO 7 HD2 -0.43 0.06 0.19 -0.04 3.68 3.46 1uuaA1 PRO 7 HD3 -1.96 0.15 0.11 -0.04 3.65 1.91 1uuaA1 TYR 8 H 0.07 0.19 0.06 -0.55 8.29 8.06 1uuaA1 TYR 8 HA -0.05 0.21 0.80 -0.75 4.56 4.77 1uuaA1 TYR 8 HB2 -0.01 0.08 -0.01 -0.04 3.06 3.08 1uuaA1 TYR 8 HB3 0.02 -0.04 0.07 -0.04 2.98 2.99 1uuaA1 TYR 8 HD2 -0.01 0.00 -0.07 -0.04 7.15 7.03 1uuaA1 TYR 8 HE2 -0.01 0.04 -0.05 -0.04 6.85 6.78 1uuaA1 THR 9 H -0.03 0.17 -0.44 -0.55 8.28 7.43 1uuaA1 THR 9 HA -0.02 0.04 0.33 -0.75 4.39 3.99 1uuaA1 THR 9 HB -0.03 -0.01 0.03 -0.04 4.32 4.28 1uuaA1 THR 9 HG23 0.01 0.01 -0.13 -0.04 1.22 1.06 1uuaA1 GLY 10 H -0.12 0.02 -0.18 -0.55 8.43 7.60 1uuaA1 GLY 10 HA2 -0.28 0.11 0.30 -0.51 4.01 3.62 1uuaA1 GLY 10 HA3 -0.11 0.02 0.23 -0.51 4.01 3.63 1uuaA1 PRO 11 HA -0.05 0.12 0.49 -0.51 4.44 4.50 1uuaA1 PRO 11 HB2 -0.04 0.01 0.11 -0.04 2.28 2.32 1uuaA1 PRO 11 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 1uuaA1 PRO 11 HG2 -0.05 0.04 0.03 -0.04 2.03 2.01 1uuaA1 PRO 11 HG3 -0.04 0.02 0.04 -0.04 2.03 2.01 1uuaA1 PRO 11 HD2 -0.13 0.14 0.11 -0.04 3.68 3.75 1uuaA1 PRO 11 HD3 -0.11 0.06 0.18 -0.04 3.65 3.74 1uuaA1 CYS 12 H -0.12 0.40 -0.48 -0.55 8.50 7.75 1uuaA1 CYS 12 HA -0.07 0.09 0.76 -0.75 4.58 4.61 1uuaA1 CYS 12 HB2 -0.10 0.04 -0.13 -0.04 2.97 2.73 1uuaA1 CYS 12 HB3 -0.11 -0.21 0.01 -0.04 2.97 2.61 1uuaA1 LYS 13 H -0.06 0.20 -0.08 -0.55 8.42 7.93 1uuaA1 LYS 13 HA -0.09 -0.12 0.30 -0.75 4.32 3.66 1uuaA1 LYS 13 HB2 -0.05 0.10 -0.40 -0.04 1.87 1.48 1uuaA1 LYS 13 HB3 -0.03 0.03 -0.07 -0.04 1.79 1.68 1uuaA1 LYS 13 HG2 0.01 -0.02 -0.29 -0.04 1.46 1.12 1uuaA1 LYS 13 HG3 -0.06 -0.05 -0.68 -0.04 1.46 0.63 1uuaA1 LYS 13 HD2 -0.13 -0.08 0.16 -0.04 1.69 1.60 1uuaA1 LYS 13 HD3 -0.06 0.14 0.15 -0.04 1.68 1.87 1uuaA1 LYS 13 HE2 -0.03 -0.22 0.09 -0.04 2.99 2.80 1uuaA1 LYS 13 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.89 1uuaA1 ALA 14 H -0.05 0.08 0.16 -0.55 8.40 8.04 1uuaA1 ALA 14 HA -0.03 0.16 0.50 -0.75 4.34 4.22 1uuaA1 ALA 14 HB3 -0.02 -0.02 0.20 -0.04 1.41 1.52 1uuaA1 ARG 15 H -0.01 0.13 0.09 -0.55 8.46 8.12 1uuaA1 ARG 15 HA -0.01 0.24 0.80 -0.75 4.34 4.62 1uuaA1 ARG 15 HB2 -0.01 0.03 0.19 -0.04 1.90 2.07 1uuaA1 ARG 15 HB3 -0.01 0.03 0.05 -0.04 1.80 1.83 1uuaA1 ARG 15 HG2 -0.00 0.01 0.06 -0.04 1.67 1.70 1uuaA1 ARG 15 HG3 -0.00 0.03 0.09 -0.04 1.67 1.74 1uuaA1 ARG 15 HD2 -0.00 0.04 0.04 -0.04 3.22 3.25 1uuaA1 ARG 15 HD3 -0.01 -0.00 0.05 -0.04 3.22 3.22 1uuaA1 ILE 16 H -0.01 0.22 -0.49 -0.55 8.25 7.42 1uuaA1 ILE 16 HA -0.00 0.22 0.92 -0.75 4.18 4.56 1uuaA1 ILE 16 HB 0.05 0.00 0.13 -0.04 1.89 2.03 1uuaA1 ILE 16 HG12 0.01 0.09 -0.07 -0.04 1.49 1.47 1uuaA1 ILE 16 HG13 0.01 -0.18 -0.57 -0.04 1.21 0.43 1uuaA1 ILE 16 HG23 0.02 0.03 -0.08 -0.04 0.93 0.86 1uuaA1 ILE 16 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.81 1uuaA1 ILE 17 H -0.02 0.17 -0.02 -0.55 8.25 7.84 1uuaA1 ILE 17 HA -0.13 -0.05 0.42 -0.75 4.18 3.67 1uuaA1 ILE 17 HB -0.05 0.00 -0.01 -0.04 1.89 1.80 1uuaA1 ILE 17 HG12 -0.03 0.04 -0.09 -0.04 1.49 1.37 1uuaA1 ILE 17 HG13 -0.04 -0.05 -0.15 -0.04 1.21 0.94 1uuaA1 ILE 17 HG23 -0.11 0.01 -0.30 -0.04 0.93 0.49 1uuaA1 ILE 17 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.73 1uuaA1 ARG 18 H -0.30 1.34 0.43 -0.55 8.46 9.38 1uuaA1 ARG 18 HA 0.09 0.13 0.80 -0.75 4.34 4.60 1uuaA1 ARG 18 HB2 -0.31 -0.04 -0.14 -0.04 1.90 1.36 1uuaA1 ARG 18 HB3 -0.29 0.04 0.06 -0.04 1.80 1.56 1uuaA1 ARG 18 HG2 0.03 0.03 -0.08 -0.04 1.67 1.61 1uuaA1 ARG 18 HG3 -0.09 0.02 -0.06 -0.04 1.67 1.50 1uuaA1 ARG 18 HD2 -0.43 -0.02 -0.15 -0.04 3.22 2.58 1uuaA1 ARG 18 HD3 -0.13 -0.01 -0.26 -0.04 3.22 2.78 1uuaA1 TYR 19 H 0.35 0.68 0.35 -0.55 8.29 9.12 1uuaA1 TYR 19 HA 0.34 0.24 0.86 -0.75 4.56 5.25 1uuaA1 TYR 19 HB2 0.17 -0.01 -0.36 -0.04 3.06 2.82 1uuaA1 TYR 19 HB3 0.12 -0.07 -0.29 -0.04 2.98 2.71 1uuaA1 TYR 19 HD2 0.04 0.09 -0.23 -0.04 7.15 7.00 1uuaA1 TYR 19 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 1uuaA1 PHE 20 H 0.29 0.62 0.13 -0.55 8.34 8.82 1uuaA1 PHE 20 HA 0.28 0.08 0.67 -0.75 4.62 4.89 1uuaA1 PHE 20 HB2 -0.07 0.12 -0.02 -0.04 3.15 3.14 1uuaA1 PHE 20 HB3 -0.39 -0.01 -0.22 -0.04 3.06 2.39 1uuaA1 PHE 20 HD2 -0.04 0.15 -0.20 -0.04 7.28 7.15 1uuaA1 PHE 20 HE2 -0.04 -0.00 -0.14 -0.04 7.38 7.16 1uuaA1 PHE 20 HZ -0.06 -0.02 -0.04 -0.04 7.32 7.16 1uuaA1 TYR 21 H 0.24 0.23 0.06 -0.55 8.29 8.27 1uuaA1 TYR 21 HA -0.19 0.02 0.54 -0.75 4.56 4.18 1uuaA1 TYR 21 HB2 -0.11 -0.05 -0.06 -0.04 3.06 2.79 1uuaA1 TYR 21 HB3 -0.02 0.25 0.14 -0.04 2.98 3.30 1uuaA1 TYR 21 HD2 -0.06 -0.03 -0.42 -0.04 7.15 6.59 1uuaA1 TYR 21 HE2 -0.04 0.00 -0.18 -0.04 6.85 6.59 1uuaA1 ASN 22 H -0.54 0.55 0.30 -0.55 8.53 8.29 1uuaA1 ASN 22 HA 0.05 0.24 0.77 -0.75 4.76 5.07 1uuaA1 ASN 22 HB2 -0.22 -0.16 0.35 -0.04 2.88 2.81 1uuaA1 ASN 22 HB3 -0.04 0.02 0.13 -0.04 2.79 2.86 1uuaA1 ASN 22 HD21 0.04 -0.01 0.03 -0.04 7.03 7.05 1uuaA1 ASN 22 HD22 -0.10 0.03 0.01 -0.04 7.74 7.63 1uuaA1 ALA 23 H 0.18 0.43 0.09 -0.55 8.40 8.55 1uuaA1 ALA 23 HA 0.35 0.05 0.23 -0.75 4.34 4.22 1uuaA1 ALA 23 HB3 0.12 0.03 0.06 -0.04 1.41 1.58 1uuaA1 LYS 24 H 0.03 -0.06 -0.71 -0.55 8.42 7.12 1uuaA1 LYS 24 HA 0.02 0.20 0.71 -0.75 4.32 4.50 1uuaA1 LYS 24 HB2 0.02 -0.05 0.00 -0.04 1.87 1.80 1uuaA1 LYS 24 HB3 0.01 0.03 0.02 -0.04 1.79 1.81 1uuaA1 LYS 24 HG2 0.04 -0.06 -0.13 -0.04 1.46 1.28 1uuaA1 LYS 24 HG3 0.03 0.01 -0.02 -0.04 1.46 1.44 1uuaA1 LYS 24 HD2 0.02 -0.00 0.00 -0.04 1.69 1.67 1uuaA1 LYS 24 HD3 0.02 0.06 -0.03 -0.04 1.68 1.69 1uuaA1 LYS 24 HE2 0.03 0.01 -0.05 -0.04 2.99 2.93 1uuaA1 LYS 24 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 1uuaA1 ALA 25 H -0.07 0.18 0.02 -0.55 8.40 7.98 1uuaA1 ALA 25 HA -0.05 0.14 0.65 -0.75 4.34 4.32 1uuaA1 ALA 25 HB3 -0.13 -0.03 0.13 -0.04 1.41 1.34 1uuaA1 GLY 26 H -0.22 0.51 0.11 -0.55 8.43 8.28 1uuaA1 GLY 26 HA2 -0.08 0.22 0.80 -0.51 4.01 4.44 1uuaA1 GLY 26 HA3 -0.04 0.04 0.21 -0.51 4.01 3.71 1uuaA1 LEU 27 H -0.39 0.11 -0.01 -0.55 8.37 7.54 1uuaA1 LEU 27 HA -0.40 0.19 0.68 -0.75 4.35 4.07 1uuaA1 LEU 27 HB2 -0.12 -0.06 0.04 -0.04 1.64 1.45 1uuaA1 LEU 27 HB3 -0.12 0.12 -0.12 -0.04 1.64 1.49 1uuaA1 LEU 27 HG -0.08 0.03 -0.13 -0.04 1.64 1.42 1uuaA1 LEU 27 HD13 -0.12 -0.04 -0.29 -0.04 0.93 0.43 1uuaA1 LEU 27 HD23 -0.16 -0.00 -0.35 -0.04 0.89 0.33 1uuaA1 CYS 28 H -0.14 0.17 0.06 -0.55 8.50 8.04 1uuaA1 CYS 28 HA -0.29 0.27 0.74 -0.75 4.58 4.55 1uuaA1 CYS 28 HB2 0.09 -0.06 0.11 -0.04 2.97 3.06 1uuaA1 CYS 28 HB3 0.16 0.01 -0.26 -0.04 2.97 2.83 1uuaA1 GLN 29 H -0.53 0.34 0.31 -0.55 8.47 8.05 1uuaA1 GLN 29 HA -0.12 0.05 0.57 -0.75 4.36 4.10 1uuaA1 GLN 29 HB2 -0.27 -0.03 0.10 -0.04 2.15 1.91 1uuaA1 GLN 29 HB3 -0.33 0.03 0.05 -0.04 2.02 1.73 1uuaA1 GLN 29 HG2 -0.00 0.00 0.01 -0.04 2.40 2.37 1uuaA1 GLN 29 HG3 -0.00 0.10 0.03 -0.04 2.39 2.49 1uuaA1 GLN 29 HE21 -0.04 -0.01 0.11 -0.04 6.97 6.99 1uuaA1 GLN 29 HE22 -0.04 0.01 0.04 -0.04 7.69 7.66 1uuaA1 THR 30 H -0.13 0.08 0.19 -0.55 8.28 7.87 1uuaA1 THR 30 HA -0.32 0.36 0.83 -0.75 4.39 4.50 1uuaA1 THR 30 HB -0.25 0.02 0.01 -0.04 4.32 4.06 1uuaA1 THR 30 HG23 -0.85 -0.01 0.02 -0.04 1.22 0.34 1uuaA1 PHE 31 H 0.16 0.66 0.23 -0.55 8.34 8.84 1uuaA1 PHE 31 HA 0.04 0.11 0.74 -0.75 4.62 4.76 1uuaA1 PHE 31 HB2 0.03 -0.02 0.06 -0.04 3.15 3.18 1uuaA1 PHE 31 HB3 0.31 0.02 -0.24 -0.04 3.06 3.10 1uuaA1 PHE 31 HD2 0.19 -0.01 -0.15 -0.04 7.28 7.27 1uuaA1 PHE 31 HE2 0.19 0.04 -0.24 -0.04 7.38 7.33 1uuaA1 PHE 31 HZ 0.19 0.01 -0.00 -0.04 7.32 7.47 1uuaA1 VAL 32 H 0.03 0.13 0.10 -0.55 8.24 7.95 1uuaA1 VAL 32 HA -0.17 0.01 0.54 -0.75 4.13 3.75 1uuaA1 VAL 32 HB -0.02 0.01 -0.08 -0.04 2.12 1.99 1uuaA1 VAL 32 HG13 -0.04 0.12 -0.30 -0.04 0.97 0.72 1uuaA1 VAL 32 HG23 -0.02 -0.02 -0.06 -0.04 0.95 0.82 1uuaA1 TYR 33 H -0.03 0.72 0.28 -0.55 8.29 8.71 1uuaA1 TYR 33 HA -0.13 0.14 0.87 -0.75 4.56 4.68 1uuaA1 TYR 33 HB2 -0.20 0.02 -0.07 -0.04 3.06 2.76 1uuaA1 TYR 33 HB3 -0.10 0.01 0.04 -0.04 2.98 2.88 1uuaA1 TYR 33 HD2 -0.02 -0.02 -0.08 -0.04 7.15 6.99 1uuaA1 TYR 33 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 1uuaA1 GLY 34 H -0.65 0.20 0.19 -0.55 8.43 7.63 1uuaA1 GLY 34 HA2 -0.23 0.19 0.26 -0.51 4.01 3.71 1uuaA1 GLY 34 HA3 -0.18 0.02 0.98 -0.51 4.01 4.32 1uuaA1 GLY 35 H -0.13 0.09 0.14 -0.55 8.43 7.98 1uuaA1 GLY 35 HA2 -0.06 0.05 0.27 -0.51 4.01 3.76 1uuaA1 GLY 35 HA3 -0.13 0.24 0.63 -0.51 4.01 4.24 1uuaA1 CYS 36 H -0.11 -0.11 -0.06 -0.55 8.50 7.67 1uuaA1 CYS 36 HA -0.05 0.20 0.61 -0.75 4.58 4.59 1uuaA1 CYS 36 HB2 -0.07 0.08 -0.09 -0.04 2.97 2.85 1uuaA1 CYS 36 HB3 -0.04 0.05 0.05 -0.04 2.97 2.98 1uuaA1 ARG 37 H -0.14 -0.15 -0.21 -0.55 8.46 7.41 1uuaA1 ARG 37 HA -0.02 0.20 0.75 -0.75 4.34 4.52 1uuaA1 ARG 37 HB2 -0.20 -0.09 0.14 -0.04 1.90 1.70 1uuaA1 ARG 37 HB3 -0.21 0.07 -0.03 -0.04 1.80 1.58 1uuaA1 ARG 37 HG2 -0.16 -0.17 -0.11 -0.04 1.67 1.18 1uuaA1 ARG 37 HG3 -0.36 0.18 -0.01 -0.04 1.67 1.44 1uuaA1 ARG 37 HD2 -0.47 0.02 -0.04 -0.04 3.22 2.69 1uuaA1 ARG 37 HD3 -0.06 0.06 -0.05 -0.04 3.22 3.12 1uuaA1 ALA 38 H -0.20 -0.04 -0.00 -0.55 8.40 7.61 1uuaA1 ALA 38 HA -0.19 -0.10 0.40 -0.75 4.34 3.69 1uuaA1 ALA 38 HB3 -0.07 0.10 -0.07 -0.04 1.41 1.33 1uuaA1 LYS 39 H 0.21 0.08 0.05 -0.55 8.42 8.21 1uuaA1 LYS 39 HA 0.11 0.27 0.79 -0.75 4.32 4.73 1uuaA1 LYS 39 HB2 0.24 -0.02 -0.11 -0.04 1.87 1.94 1uuaA1 LYS 39 HB3 0.13 -0.09 0.03 -0.04 1.79 1.82 1uuaA1 LYS 39 HG2 0.08 0.19 -0.03 -0.04 1.46 1.66 1uuaA1 LYS 39 HG3 -0.07 0.02 -0.03 -0.04 1.46 1.34 1uuaA1 LYS 39 HD2 0.03 -0.04 0.09 -0.04 1.69 1.73 1uuaA1 LYS 39 HD3 0.05 -0.01 0.14 -0.04 1.68 1.82 1uuaA1 LYS 39 HE2 -0.02 0.07 0.03 -0.04 2.99 3.02 1uuaA1 LYS 39 HE3 -0.11 0.01 0.02 -0.04 2.99 2.87 1uuaA1 ARG 40 H 0.09 0.14 0.11 -0.55 8.46 8.24 1uuaA1 ARG 40 HA -0.00 0.14 0.54 -0.75 4.34 4.26 1uuaA1 ARG 40 HB2 0.17 -0.02 0.12 -0.04 1.90 2.13 1uuaA1 ARG 40 HB3 0.18 0.03 0.01 -0.04 1.80 1.97 1uuaA1 ARG 40 HG2 0.06 0.03 0.01 -0.04 1.67 1.73 1uuaA1 ARG 40 HG3 0.07 -0.02 0.05 -0.04 1.67 1.72 1uuaA1 ARG 40 HD2 0.17 0.01 -0.00 -0.04 3.22 3.36 1uuaA1 ARG 40 HD3 0.08 0.00 0.01 -0.04 3.22 3.27 1uuaA1 ASN 41 H 0.14 0.06 -0.02 -0.55 8.53 8.17 1uuaA1 ASN 41 HA 0.19 0.12 0.47 -0.75 4.76 4.79 1uuaA1 ASN 41 HB2 0.25 0.02 0.13 -0.04 2.88 3.24 1uuaA1 ASN 41 HB3 0.15 -0.02 0.12 -0.04 2.79 3.01 1uuaA1 ASN 41 HD21 0.35 0.05 -0.55 -0.04 7.03 6.83 1uuaA1 ASN 41 HD22 0.34 -0.03 -0.16 -0.04 7.74 7.86 1uuaA1 ASN 42 H -0.14 0.61 0.30 -0.55 8.53 8.76 1uuaA1 ASN 42 HA 0.46 0.08 0.62 -0.75 4.76 5.16 1uuaA1 ASN 42 HB2 0.04 0.08 -0.05 -0.04 2.88 2.91 1uuaA1 ASN 42 HB3 0.15 -0.04 -0.06 -0.04 2.79 2.79 1uuaA1 ASN 42 HD21 0.64 0.02 -0.04 -0.04 7.03 7.61 1uuaA1 ASN 42 HD22 0.57 -0.10 -0.04 -0.04 7.74 8.13 1uuaA1 PHE 43 H 0.51 0.58 0.28 -0.55 8.34 9.15 1uuaA1 PHE 43 HA -0.01 0.14 0.95 -0.75 4.62 4.95 1uuaA1 PHE 43 HB2 0.16 0.10 0.00 -0.04 3.15 3.37 1uuaA1 PHE 43 HB3 0.04 -0.07 -0.07 -0.04 3.06 2.92 1uuaA1 PHE 43 HD2 0.04 -0.11 -0.23 -0.04 7.28 6.93 1uuaA1 PHE 43 HE2 -0.09 0.07 0.01 -0.04 7.38 7.33 1uuaA1 PHE 43 HZ -0.26 0.02 -0.05 -0.04 7.32 6.99 1uuaA1 LYS 44 H 0.02 0.17 0.15 -0.55 8.42 8.20 1uuaA1 LYS 44 HA 0.08 0.12 0.62 -0.75 4.32 4.38 1uuaA1 LYS 44 HB2 -0.08 0.05 0.10 -0.04 1.87 1.90 1uuaA1 LYS 44 HB3 -0.03 -0.05 0.09 -0.04 1.79 1.76 1uuaA1 LYS 44 HG2 -0.04 0.00 0.00 -0.04 1.46 1.39 1uuaA1 LYS 44 HG3 0.00 -0.01 -0.01 -0.04 1.46 1.40 1uuaA1 LYS 44 HD2 -0.01 0.04 0.03 -0.04 1.69 1.71 1uuaA1 LYS 44 HD3 -0.04 0.00 0.06 -0.04 1.68 1.66 1uuaA1 LYS 44 HE2 -0.13 0.02 -0.05 -0.04 2.99 2.79 1uuaA1 LYS 44 HE3 -0.15 -0.01 -0.02 -0.04 2.99 2.76 1uuaA1 SER 45 H 0.03 0.07 0.04 -0.55 8.46 8.05 1uuaA1 SER 45 HA -0.39 0.28 0.91 -0.75 4.49 4.53 1uuaA1 SER 45 HB2 -0.04 -0.06 0.12 -0.04 3.95 3.92 1uuaA1 SER 45 HB3 -0.12 -0.07 0.08 -0.04 3.93 3.78 1uuaA1 ALA 46 H -0.62 0.27 0.12 -0.55 8.40 7.63 1uuaA1 ALA 46 HA -0.10 0.11 0.34 -0.75 4.34 3.93 1uuaA1 ALA 46 HB3 -0.16 0.05 0.09 -0.04 1.41 1.35 1uuaA1 GLU 47 H -0.12 0.07 -0.19 -0.55 8.60 7.82 1uuaA1 GLU 47 HA -0.03 0.15 0.42 -0.75 4.29 4.08 1uuaA1 GLU 47 HB2 -0.04 -0.08 0.09 -0.04 2.09 2.02 1uuaA1 GLU 47 HB3 -0.02 0.10 -0.01 -0.04 1.99 2.02 1uuaA1 GLU 47 HG2 -0.03 0.08 0.02 -0.04 2.34 2.37 1uuaA1 GLU 47 HG3 -0.03 0.05 0.02 -0.04 2.34 2.34 1uuaA1 ASP 48 H -0.02 0.07 -0.13 -0.55 8.40 7.76 1uuaA1 ASP 48 HA 0.03 0.12 0.39 -0.75 4.63 4.42 1uuaA1 ASP 48 HB2 0.11 -0.03 0.08 -0.04 2.71 2.83 1uuaA1 ASP 48 HB3 0.16 0.09 0.06 -0.04 2.70 2.96 1uuaA1 CYS 49 H -0.04 0.20 -0.54 -0.55 8.50 7.56 1uuaA1 CYS 49 HA -1.28 0.11 0.40 -0.75 4.58 3.05 1uuaA1 CYS 49 HB2 0.04 0.08 -0.10 -0.04 2.97 2.94 1uuaA1 CYS 49 HB3 -0.05 0.01 0.11 -0.04 2.97 3.00 1uuaA1 MET 50 H -0.06 0.59 -0.03 -0.55 8.47 8.43 1uuaA1 MET 50 HA -0.05 0.03 0.46 -0.75 4.52 4.20 1uuaA1 MET 50 HB2 0.02 0.13 0.16 -0.04 2.15 2.42 1uuaA1 MET 50 HB3 0.07 -0.02 0.03 -0.04 2.03 2.06 1uuaA1 MET 50 HG2 0.50 -0.01 -0.02 -0.04 2.63 3.06 1uuaA1 MET 50 HG3 0.12 0.00 0.07 -0.04 2.56 2.71 1uuaA1 MET 50 HE3 0.12 0.05 0.04 -0.04 2.10 2.27 1uuaA1 ARG 51 H -0.06 0.38 -0.25 -0.55 8.46 7.97 1uuaA1 ARG 51 HA -0.03 0.05 0.42 -0.75 4.34 4.03 1uuaA1 ARG 51 HB2 -0.01 0.18 0.11 -0.04 1.90 2.14 1uuaA1 ARG 51 HB3 0.00 -0.03 0.01 -0.04 1.80 1.74 1uuaA1 ARG 51 HG2 -0.01 0.01 0.05 -0.04 1.67 1.69 1uuaA1 ARG 51 HG3 0.00 -0.06 -0.03 -0.04 1.67 1.54 1uuaA1 ARG 51 HD2 0.02 -0.03 -0.13 -0.04 3.22 3.04 1uuaA1 ARG 51 HD3 0.01 0.07 -0.15 -0.04 3.22 3.11 1uuaA1 THR 52 H -0.07 0.33 -0.28 -0.55 8.28 7.71 1uuaA1 THR 52 HA 0.08 0.11 0.56 -0.75 4.39 4.39 1uuaA1 THR 52 HB 0.20 0.06 0.11 -0.04 4.32 4.66 1uuaA1 THR 52 HG23 0.36 -0.02 0.01 -0.04 1.22 1.53 1uuaA1 CYS 53 H -0.21 0.28 -0.16 -0.55 8.50 7.86 1uuaA1 CYS 53 HA 0.05 0.08 0.64 -0.75 4.58 4.59 1uuaA1 CYS 53 HB2 -0.01 0.05 0.16 -0.04 2.97 3.13 1uuaA1 CYS 53 HB3 -0.34 0.32 0.24 -0.04 2.97 3.15 1uuaA1 GLY 54 H -0.25 0.14 -0.09 -0.55 8.43 7.68 1uuaA1 GLY 54 HA2 -0.27 -0.11 0.37 -0.51 4.01 3.50 1uuaA1 GLY 54 HA3 -0.21 0.12 0.71 -0.51 4.01 4.11 1uuaA1 GLY 55 H -0.08 0.15 0.06 -0.55 8.43 8.01 1uuaA1 GLY 55 HA2 -0.03 0.25 0.85 -0.51 4.01 4.57 1uuaA1 GLY 55 HA3 -0.03 0.01 0.38 -0.51 4.01 3.87 1uuaA1 ALA 56 H -0.04 0.21 -0.27 -0.55 8.40 7.76 1uuaA1 ALA 56 HA -0.01 0.05 0.13 -0.75 4.34 3.76 1uuaA1 ALA 56 HB3 0.00 0.01 -0.10 -0.04 1.41 1.28