============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 4 1.000 33.118 47.394 37.564 -99.200 -91.000 TYR 26 0.840 40.339 48.815 54.423 -99.200 -91.000 PHE 27 1.000 42.375 44.316 48.023 -99.200 -91.000 TYR 33 0.840 32.226 45.123 32.241 -99.200 -91.000 TRP 36 1.040 33.819 44.161 40.091 -99.200 -91.000 TRP6 36 1.020 35.297 43.898 41.934 -99.200 -91.000 PHE 37 1.000 30.646 36.964 37.539 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b33N1 GLY 1 HA2 -0.02 -0.10 0.05 -0.51 4.01 3.43 1b33N1 GLY 1 HA3 0.00 0.04 0.28 -0.51 4.01 3.82 1b33N1 ARG 2 H -0.03 0.10 0.17 -0.55 8.46 8.15 1b33N1 ARG 2 HA -0.07 0.06 0.52 -0.75 4.34 4.10 1b33N1 ARG 2 HB2 -0.04 -0.10 0.17 -0.04 1.90 1.89 1b33N1 ARG 2 HB3 -0.10 -0.01 0.05 -0.04 1.80 1.70 1b33N1 ARG 2 HG2 -0.11 0.14 0.03 -0.04 1.67 1.69 1b33N1 ARG 2 HG3 -0.11 0.01 0.08 -0.04 1.67 1.61 1b33N1 ARG 2 HD2 -0.33 -0.02 0.03 -0.04 3.22 2.86 1b33N1 ARG 2 HD3 -0.21 0.00 0.01 -0.04 3.22 2.98 1b33N1 LEU 3 H -0.12 0.07 0.25 -0.55 8.37 8.03 1b33N1 LEU 3 HA 0.01 0.10 1.00 -0.75 4.35 4.71 1b33N1 LEU 3 HB2 -0.04 0.10 -0.02 -0.04 1.64 1.64 1b33N1 LEU 3 HB3 -0.04 -0.05 -0.14 -0.04 1.64 1.37 1b33N1 LEU 3 HG 0.02 -0.04 -0.21 -0.04 1.64 1.37 1b33N1 LEU 3 HD13 0.04 0.04 -0.13 -0.04 0.93 0.83 1b33N1 LEU 3 HD23 -0.00 0.02 -0.10 -0.04 0.89 0.77 1b33N1 PHE 4 H 0.10 0.74 0.31 -0.55 8.34 8.93 1b33N1 PHE 4 HA -0.17 0.22 1.08 -0.75 4.62 5.00 1b33N1 PHE 4 HB2 -0.45 0.09 0.19 -0.04 3.15 2.94 1b33N1 PHE 4 HB3 -0.74 0.03 -0.00 -0.04 3.06 2.31 1b33N1 PHE 4 HD2 -0.18 0.09 -0.09 -0.04 7.28 7.05 1b33N1 PHE 4 HE2 -0.09 0.01 -0.04 -0.04 7.38 7.21 1b33N1 PHE 4 HZ 0.14 0.01 -0.04 -0.04 7.32 7.39 1b33N1 LYS 5 H -0.05 0.55 0.28 -0.55 8.42 8.65 1b33N1 LYS 5 HA -0.07 0.18 0.80 -0.75 4.32 4.48 1b33N1 LYS 5 HB2 -0.04 -0.01 -0.02 -0.04 1.87 1.75 1b33N1 LYS 5 HB3 -0.05 -0.08 0.11 -0.04 1.79 1.73 1b33N1 LYS 5 HG2 -0.03 -0.01 -0.08 -0.04 1.46 1.31 1b33N1 LYS 5 HG3 -0.04 0.04 -0.24 -0.04 1.46 1.17 1b33N1 LYS 5 HD2 -0.02 0.04 -0.14 -0.04 1.69 1.52 1b33N1 LYS 5 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.51 1b33N1 LYS 5 HE2 -0.01 0.01 -0.13 -0.04 2.99 2.82 1b33N1 LYS 5 HE3 -0.00 0.01 -0.11 -0.04 2.99 2.84 1b33N1 ILE 6 H -0.13 0.74 0.30 -0.55 8.25 8.61 1b33N1 ILE 6 HA -0.17 0.35 1.11 -0.75 4.18 4.73 1b33N1 ILE 6 HB -0.22 0.05 0.10 -0.04 1.89 1.77 1b33N1 ILE 6 HG12 -0.44 -0.06 -0.11 -0.04 1.49 0.85 1b33N1 ILE 6 HG13 -0.15 0.20 0.05 -0.04 1.21 1.27 1b33N1 ILE 6 HG23 -1.35 -0.04 -0.13 -0.04 0.93 -0.63 1b33N1 ILE 6 HD13 0.25 -0.00 -0.34 -0.04 0.88 0.74 1b33N1 THR 7 H -0.10 0.56 0.40 -0.55 8.28 8.59 1b33N1 THR 7 HA -0.18 0.41 1.11 -0.75 4.39 4.97 1b33N1 THR 7 HB -0.11 -0.13 0.13 -0.04 4.32 4.16 1b33N1 THR 7 HG23 -0.31 0.03 -0.07 -0.04 1.22 0.82 1b33N1 ALA 8 H -0.76 0.63 0.40 -0.55 8.40 8.12 1b33N1 ALA 8 HA -0.31 0.06 0.95 -0.75 4.34 4.29 1b33N1 ALA 8 HB3 -0.39 0.01 -0.14 -0.04 1.41 0.85 1b33N1 CYS 9 H -0.23 0.60 0.31 -0.55 8.50 8.63 1b33N1 CYS 9 HA -0.21 0.35 0.98 -0.75 4.58 4.95 1b33N1 CYS 9 HB2 0.11 -0.04 0.01 -0.04 2.97 3.01 1b33N1 CYS 9 HB3 0.01 -0.04 0.21 -0.04 2.97 3.11 1b33N1 VAL 10 H 0.01 0.71 0.27 -0.55 8.24 8.68 1b33N1 VAL 10 HA 0.02 0.12 0.95 -0.75 4.13 4.46 1b33N1 VAL 10 HB 0.16 0.09 0.22 -0.04 2.12 2.54 1b33N1 VAL 10 HG13 0.06 0.04 0.01 -0.04 0.97 1.05 1b33N1 VAL 10 HG23 0.15 -0.03 -0.12 -0.04 0.95 0.90 1b33N1 PRO 11 HA 0.04 0.06 0.60 -0.51 4.44 4.62 1b33N1 PRO 11 HB2 0.02 0.00 0.01 -0.04 2.28 2.27 1b33N1 PRO 11 HB3 0.02 -0.02 0.04 -0.04 2.02 2.02 1b33N1 PRO 11 HG2 0.01 0.03 -0.16 -0.04 2.03 1.87 1b33N1 PRO 11 HG3 0.01 0.11 -0.00 -0.04 2.03 2.11 1b33N1 PRO 11 HD2 0.02 0.17 -0.12 -0.04 3.68 3.71 1b33N1 PRO 11 HD3 0.01 0.11 0.02 -0.04 3.65 3.75 1b33N1 SER 12 H 0.02 0.17 0.13 -0.55 8.46 8.24 1b33N1 SER 12 HA 0.02 0.12 0.85 -0.75 4.49 4.73 1b33N1 SER 12 HB2 0.02 0.01 0.10 -0.04 3.95 4.04 1b33N1 SER 12 HB3 0.02 0.01 0.22 -0.04 3.93 4.13 1b33N1 GLN 13 H 0.01 0.18 0.12 -0.55 8.47 8.23 1b33N1 GLN 13 HA 0.01 0.23 0.92 -0.75 4.36 4.77 1b33N1 GLN 13 HB2 0.00 -0.00 0.09 -0.04 2.15 2.19 1b33N1 GLN 13 HB3 0.01 0.07 -0.06 -0.04 2.02 2.00 1b33N1 GLN 13 HG2 0.01 0.03 0.04 -0.04 2.40 2.44 1b33N1 GLN 13 HG3 0.00 -0.04 -0.12 -0.04 2.39 2.20 1b33N1 GLN 13 HE21 -0.00 0.09 -0.12 -0.04 6.97 6.89 1b33N1 GLN 13 HE22 0.01 0.16 -0.09 -0.04 7.69 7.73 1b33N1 THR 14 H 0.01 -0.04 0.07 -0.55 8.28 7.77 1b33N1 THR 14 HA 0.00 0.31 1.07 -0.75 4.39 5.02 1b33N1 THR 14 HB 0.00 0.02 0.04 -0.04 4.32 4.34 1b33N1 THR 14 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 1b33N1 ARG 15 H 0.01 0.10 0.09 -0.55 8.46 8.11 1b33N1 ARG 15 HA 0.01 0.21 0.75 -0.75 4.34 4.55 1b33N1 ARG 15 HB2 0.01 0.06 -0.23 -0.04 1.90 1.69 1b33N1 ARG 15 HB3 0.01 -0.05 -0.07 -0.04 1.80 1.64 1b33N1 ARG 15 HG2 0.01 -0.12 -0.01 -0.04 1.67 1.51 1b33N1 ARG 15 HG3 0.00 0.04 -0.03 -0.04 1.67 1.64 1b33N1 ARG 15 HD2 0.01 -0.06 -0.46 -0.04 3.22 2.67 1b33N1 ARG 15 HD3 0.01 0.03 -0.12 -0.04 3.22 3.09 1b33N1 ILE 16 H 0.01 0.19 0.03 -0.55 8.25 7.93 1b33N1 ILE 16 HA 0.01 0.14 0.63 -0.75 4.18 4.21 1b33N1 ILE 16 HB 0.01 -0.02 0.17 -0.04 1.89 2.00 1b33N1 ILE 16 HG12 0.00 -0.04 -0.00 -0.04 1.49 1.42 1b33N1 ILE 16 HG13 0.00 0.02 0.00 -0.04 1.21 1.19 1b33N1 ILE 16 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 1b33N1 ILE 16 HD13 0.01 0.02 -0.13 -0.04 0.88 0.74 1b33N1 ARG 17 H 0.01 0.31 0.09 -0.55 8.46 8.31 1b33N1 ARG 17 HA 0.01 -0.03 0.48 -0.75 4.34 4.05 1b33N1 ARG 17 HB2 0.02 0.02 0.15 -0.04 1.90 2.05 1b33N1 ARG 17 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 1b33N1 ARG 17 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.60 1b33N1 ARG 17 HG3 0.01 0.09 0.00 -0.04 1.67 1.73 1b33N1 ARG 17 HD2 0.02 0.03 0.03 -0.04 3.22 3.27 1b33N1 ARG 17 HD3 0.02 -0.00 -0.00 -0.04 3.22 3.19 1b33N1 THR 18 H 0.01 0.08 0.20 -0.55 8.28 8.02 1b33N1 THR 18 HA 0.01 0.19 0.73 -0.75 4.39 4.57 1b33N1 THR 18 HB 0.01 0.08 0.06 -0.04 4.32 4.43 1b33N1 THR 18 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.13 1b33N1 GLN 19 H 0.01 0.00 -0.03 -0.55 8.47 7.91 1b33N1 GLN 19 HA 0.01 0.14 0.67 -0.75 4.36 4.43 1b33N1 GLN 19 HB2 0.01 -0.05 0.07 -0.04 2.15 2.14 1b33N1 GLN 19 HB3 0.01 0.07 -0.12 -0.04 2.02 1.94 1b33N1 GLN 19 HG2 0.01 0.01 0.02 -0.04 2.40 2.40 1b33N1 GLN 19 HG3 0.01 0.02 0.01 -0.04 2.39 2.38 1b33N1 GLN 19 HE21 0.01 0.01 0.09 -0.04 6.97 7.04 1b33N1 GLN 19 HE22 0.01 0.07 0.09 -0.04 7.69 7.82 1b33N1 ARG 20 H 0.01 0.14 0.12 -0.55 8.46 8.17 1b33N1 ARG 20 HA 0.02 0.02 0.43 -0.75 4.34 4.05 1b33N1 ARG 20 HB2 0.01 0.07 0.15 -0.04 1.90 2.09 1b33N1 ARG 20 HB3 0.01 0.02 0.20 -0.04 1.80 2.00 1b33N1 ARG 20 HG2 0.02 -0.09 -0.12 -0.04 1.67 1.44 1b33N1 ARG 20 HG3 0.02 -0.04 0.03 -0.04 1.67 1.64 1b33N1 ARG 20 HD2 0.01 0.04 0.03 -0.04 3.22 3.26 1b33N1 ARG 20 HD3 0.01 0.03 0.04 -0.04 3.22 3.26 1b33N1 GLU 21 H 0.02 0.21 0.28 -0.55 8.60 8.57 1b33N1 GLU 21 HA 0.03 0.18 0.82 -0.75 4.29 4.58 1b33N1 GLU 21 HB2 0.02 0.17 0.05 -0.04 2.09 2.29 1b33N1 GLU 21 HB3 0.04 0.03 -0.00 -0.04 1.99 2.01 1b33N1 GLU 21 HG2 0.03 0.04 -0.01 -0.04 2.34 2.36 1b33N1 GLU 21 HG3 0.04 -0.05 0.07 -0.04 2.34 2.37 1b33N1 LEU 22 H 0.03 0.10 0.03 -0.55 8.37 7.98 1b33N1 LEU 22 HA 0.06 0.10 0.44 -0.75 4.35 4.20 1b33N1 LEU 22 HB2 0.03 0.02 0.14 -0.04 1.64 1.79 1b33N1 LEU 22 HB3 0.04 -0.02 0.07 -0.04 1.64 1.68 1b33N1 LEU 22 HG 0.05 0.06 -0.15 -0.04 1.64 1.56 1b33N1 LEU 22 HD13 0.04 -0.01 0.12 -0.04 0.93 1.04 1b33N1 LEU 22 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 1b33N1 GLN 23 H 0.05 0.06 -0.44 -0.55 8.47 7.59 1b33N1 GLN 23 HA 0.08 0.14 0.46 -0.75 4.36 4.29 1b33N1 GLN 23 HB2 0.04 0.06 -0.13 -0.04 2.15 2.08 1b33N1 GLN 23 HB3 0.04 0.02 0.06 -0.04 2.02 2.10 1b33N1 GLN 23 HG2 0.03 -0.01 -0.02 -0.04 2.40 2.36 1b33N1 GLN 23 HG3 0.04 -0.20 -0.12 -0.04 2.39 2.07 1b33N1 GLN 23 HE21 0.01 -0.01 0.02 -0.04 6.97 6.96 1b33N1 GLN 23 HE22 0.02 -0.06 0.00 -0.04 7.69 7.61 1b33N1 ASN 24 H 0.07 0.19 -0.31 -0.55 8.53 7.93 1b33N1 ASN 24 HA 0.07 0.14 0.64 -0.75 4.76 4.85 1b33N1 ASN 24 HB2 0.05 0.06 0.06 -0.04 2.88 3.01 1b33N1 ASN 24 HB3 0.03 -0.00 0.09 -0.04 2.79 2.87 1b33N1 ASN 24 HD21 -0.00 -0.03 -0.07 -0.04 7.03 6.89 1b33N1 ASN 24 HD22 -0.02 0.05 -0.06 -0.04 7.74 7.67 1b33N1 THR 25 H 0.13 0.08 -0.30 -0.55 8.28 7.64 1b33N1 THR 25 HA 0.14 0.27 0.77 -0.75 4.39 4.81 1b33N1 THR 25 HB 0.11 -0.05 0.22 -0.04 4.32 4.56 1b33N1 THR 25 HG23 0.09 0.03 -0.13 -0.04 1.22 1.16 1b33N1 TYR 26 H 0.21 0.31 0.15 -0.55 8.29 8.40 1b33N1 TYR 26 HA -0.12 0.24 1.05 -0.75 4.56 4.97 1b33N1 TYR 26 HB2 -0.01 -0.07 0.12 -0.04 3.06 3.06 1b33N1 TYR 26 HB3 0.01 -0.01 0.16 -0.04 2.98 3.09 1b33N1 TYR 26 HD2 -0.04 -0.03 -0.05 -0.04 7.15 6.99 1b33N1 TYR 26 HE2 -0.04 -0.03 -0.07 -0.04 6.85 6.67 1b33N1 PHE 27 H -0.76 0.60 0.32 -0.55 8.34 7.95 1b33N1 PHE 27 HA -0.03 0.14 0.76 -0.75 4.62 4.74 1b33N1 PHE 27 HB2 -0.02 -0.04 0.01 -0.04 3.15 3.06 1b33N1 PHE 27 HB3 -0.01 0.19 -0.25 -0.04 3.06 2.95 1b33N1 PHE 27 HD2 -0.03 0.04 -0.50 -0.04 7.28 6.75 1b33N1 PHE 27 HE2 0.01 0.02 -0.16 -0.04 7.38 7.21 1b33N1 PHE 27 HZ 0.02 -0.03 -0.15 -0.04 7.32 7.12 1b33N1 THR 28 H 0.17 0.30 0.21 -0.55 8.28 8.41 1b33N1 THR 28 HA 0.02 0.33 1.08 -0.75 4.39 5.07 1b33N1 THR 28 HB 0.04 -0.03 0.10 -0.04 4.32 4.39 1b33N1 THR 28 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.04 1b33N1 LYS 29 H 0.05 0.73 0.36 -0.55 8.42 9.01 1b33N1 LYS 29 HA 0.02 0.07 0.59 -0.75 4.32 4.25 1b33N1 LYS 29 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 1b33N1 LYS 29 HB3 0.03 0.12 -0.16 -0.04 1.79 1.74 1b33N1 LYS 29 HG2 0.22 -0.03 -0.25 -0.04 1.46 1.36 1b33N1 LYS 29 HG3 0.06 -0.03 -0.32 -0.04 1.46 1.13 1b33N1 LYS 29 HD2 -0.06 0.04 -0.10 -0.04 1.69 1.52 1b33N1 LYS 29 HD3 -0.25 0.02 -0.15 -0.04 1.68 1.26 1b33N1 LYS 29 HE2 -0.05 0.00 -0.17 -0.04 2.99 2.73 1b33N1 LYS 29 HE3 0.09 -0.05 -0.17 -0.04 2.99 2.83 1b33N1 LEU 30 H 0.00 0.16 0.19 -0.55 8.37 8.18 1b33N1 LEU 30 HA -0.03 0.30 0.93 -0.75 4.35 4.81 1b33N1 LEU 30 HB2 0.00 -0.00 0.13 -0.04 1.64 1.73 1b33N1 LEU 30 HB3 -0.00 -0.00 0.00 -0.04 1.64 1.60 1b33N1 LEU 30 HG -0.01 -0.04 -0.00 -0.04 1.64 1.55 1b33N1 LEU 30 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 1b33N1 LEU 30 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 1b33N1 VAL 31 H -0.01 0.66 0.32 -0.55 8.24 8.66 1b33N1 VAL 31 HA 0.07 0.22 0.82 -0.75 4.13 4.48 1b33N1 VAL 31 HB -0.03 -0.08 0.06 -0.04 2.12 2.02 1b33N1 VAL 31 HG13 0.30 0.02 -0.20 -0.04 0.97 1.05 1b33N1 VAL 31 HG23 0.08 0.03 -0.30 -0.04 0.95 0.72 1b33N1 PRO 32 HA 0.12 0.17 0.62 -0.51 4.44 4.84 1b33N1 PRO 32 HB2 0.12 -0.09 0.03 -0.04 2.28 2.30 1b33N1 PRO 32 HB3 0.10 0.12 0.10 -0.04 2.02 2.30 1b33N1 PRO 32 HG2 0.06 0.07 0.05 -0.04 2.03 2.17 1b33N1 PRO 32 HG3 0.06 0.10 0.03 -0.04 2.03 2.18 1b33N1 PRO 32 HD2 0.10 0.08 0.16 -0.04 3.68 3.98 1b33N1 PRO 32 HD3 0.06 0.25 0.07 -0.04 3.65 3.99 1b33N1 TYR 33 H 0.25 0.77 0.32 -0.55 8.29 9.08 1b33N1 TYR 33 HA 0.56 0.03 0.36 -0.75 4.56 4.75 1b33N1 TYR 33 HB2 0.02 0.00 0.05 -0.04 3.06 3.08 1b33N1 TYR 33 HB3 0.09 -0.00 0.19 -0.04 2.98 3.22 1b33N1 TYR 33 HD2 0.07 -0.00 -0.15 -0.04 7.15 7.02 1b33N1 TYR 33 HE2 0.16 0.02 -0.04 -0.04 6.85 6.95 1b33N1 GLU 34 H 0.32 0.16 -0.16 -0.55 8.60 8.37 1b33N1 GLU 34 HA 0.23 0.07 0.33 -0.75 4.29 4.17 1b33N1 GLU 34 HB2 0.12 0.04 0.11 -0.04 2.09 2.32 1b33N1 GLU 34 HB3 0.20 0.01 0.10 -0.04 1.99 2.27 1b33N1 GLU 34 HG2 0.14 0.02 -0.06 -0.04 2.34 2.40 1b33N1 GLU 34 HG3 0.11 0.05 0.01 -0.04 2.34 2.46 1b33N1 ASN 35 H 0.19 0.58 -0.60 -0.55 8.53 8.16 1b33N1 ASN 35 HA 0.10 0.17 0.92 -0.75 4.76 5.19 1b33N1 ASN 35 HB2 0.16 0.12 -0.01 -0.04 2.88 3.10 1b33N1 ASN 35 HB3 0.11 -0.03 0.07 -0.04 2.79 2.89 1b33N1 ASN 35 HD21 0.06 0.01 -0.11 -0.04 7.03 6.95 1b33N1 ASN 35 HD22 0.07 0.03 -0.04 -0.04 7.74 7.76 1b33N1 TRP 36 H 0.26 0.43 0.04 -0.55 7.97 8.15 1b33N1 TRP 36 HA -0.11 0.05 0.40 -0.75 4.62 4.21 1b33N1 TRP 36 HB2 -0.19 0.06 0.04 -0.04 3.23 3.10 1b33N1 TRP 36 HB3 -0.41 0.07 0.13 -0.04 3.23 2.97 1b33N1 TRP 36 HD1 -1.21 0.01 -0.07 -0.04 7.22 5.92 1b33N1 TRP 36 HE1 -0.46 0.03 -0.06 -0.04 10.20 9.67 1b33N1 TRP 36 HE3 -0.10 0.01 0.00 -0.04 7.59 7.46 1b33N1 TRP 36 HZ2 -0.17 0.04 -0.04 -0.04 7.44 7.23 1b33N1 TRP 36 HZ3 -0.02 0.05 -0.16 -0.04 7.13 6.96 1b33N1 TRP 36 HH2 -0.07 0.05 -0.09 -0.04 7.19 7.04 1b33N1 PHE 37 H 0.05 0.21 -0.11 -0.55 8.34 7.94 1b33N1 PHE 37 HA -0.49 0.07 0.36 -0.75 4.62 3.81 1b33N1 PHE 37 HB2 -0.16 0.02 0.08 -0.04 3.15 3.05 1b33N1 PHE 37 HB3 -0.12 0.02 0.03 -0.04 3.06 2.94 1b33N1 PHE 37 HD2 -0.13 0.00 -0.16 -0.04 7.28 6.96 1b33N1 PHE 37 HE2 -0.08 0.01 -0.03 -0.04 7.38 7.25 1b33N1 PHE 37 HZ -0.07 0.02 -0.02 -0.04 7.32 7.21 1b33N1 ARG 38 H 0.06 0.13 -0.27 -0.55 8.46 7.82 1b33N1 ARG 38 HA 0.03 0.06 0.38 -0.75 4.34 4.06 1b33N1 ARG 38 HB2 0.04 -0.01 0.07 -0.04 1.90 1.96 1b33N1 ARG 38 HB3 0.03 0.10 0.07 -0.04 1.80 1.96 1b33N1 ARG 38 HG2 0.00 0.00 -0.08 -0.04 1.67 1.56 1b33N1 ARG 38 HG3 0.02 -0.01 0.03 -0.04 1.67 1.66 1b33N1 ARG 38 HD2 0.02 -0.00 0.01 -0.04 3.22 3.20 1b33N1 ARG 38 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 1b33N1 GLU 39 H -0.05 0.47 -0.12 -0.55 8.60 8.34 1b33N1 GLU 39 HA -0.03 0.05 0.48 -0.75 4.29 4.04 1b33N1 GLU 39 HB2 0.13 0.04 0.07 -0.04 2.09 2.28 1b33N1 GLU 39 HB3 0.24 0.01 0.12 -0.04 1.99 2.31 1b33N1 GLU 39 HG2 0.35 -0.01 -0.10 -0.04 2.34 2.53 1b33N1 GLU 39 HG3 0.32 -0.01 -0.28 -0.04 2.34 2.34 1b33N1 GLN 40 H -0.90 0.73 0.00 -0.55 8.47 7.76 1b33N1 GLN 40 HA -0.78 0.00 0.36 -0.75 4.36 3.19 1b33N1 GLN 40 HB2 -2.89 -0.01 0.10 -0.04 2.15 -0.69 1b33N1 GLN 40 HB3 -1.17 0.09 0.16 -0.04 2.02 1.06 1b33N1 GLN 40 HG2 -0.57 0.01 -0.21 -0.04 2.40 1.59 1b33N1 GLN 40 HG3 -0.57 -0.03 -0.01 -0.04 2.39 1.74 1b33N1 GLN 40 HE21 -0.19 -0.01 -0.04 -0.04 6.97 6.69 1b33N1 GLN 40 HE22 -0.22 0.01 -0.04 -0.04 7.69 7.40 1b33N1 GLN 41 H -0.44 0.48 -0.19 -0.55 8.47 7.78 1b33N1 GLN 41 HA -0.24 0.00 0.37 -0.75 4.36 3.74 1b33N1 GLN 41 HB2 -0.13 0.11 0.12 -0.04 2.15 2.21 1b33N1 GLN 41 HB3 -0.10 -0.03 -0.01 -0.04 2.02 1.84 1b33N1 GLN 41 HG2 -0.32 -0.05 0.03 -0.04 2.40 2.02 1b33N1 GLN 41 HG3 -0.47 0.17 0.09 -0.04 2.39 2.13 1b33N1 GLN 41 HE21 0.19 -0.03 -0.03 -0.04 6.97 7.06 1b33N1 GLN 41 HE22 0.24 0.02 -0.06 -0.04 7.69 7.85 1b33N1 ARG 42 H -0.13 0.38 -0.32 -0.55 8.46 7.83 1b33N1 ARG 42 HA -0.04 -0.01 0.40 -0.75 4.34 3.93 1b33N1 ARG 42 HB2 -0.04 0.09 0.17 -0.04 1.90 2.08 1b33N1 ARG 42 HB3 -0.03 0.16 0.20 -0.04 1.80 2.08 1b33N1 ARG 42 HG2 -0.00 -0.01 -0.14 -0.04 1.67 1.47 1b33N1 ARG 42 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.59 1b33N1 ARG 42 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1b33N1 ARG 42 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 1b33N1 ILE 43 H -0.06 0.52 -0.10 -0.55 8.25 8.06 1b33N1 ILE 43 HA 0.04 0.03 0.40 -0.75 4.18 3.89 1b33N1 ILE 43 HB -0.03 0.12 0.08 -0.04 1.89 2.02 1b33N1 ILE 43 HG12 0.26 -0.01 -0.06 -0.04 1.49 1.64 1b33N1 ILE 43 HG13 0.10 0.09 0.01 -0.04 1.21 1.38 1b33N1 ILE 43 HG23 0.02 0.00 -0.29 -0.04 0.93 0.62 1b33N1 ILE 43 HD13 0.32 -0.03 -0.16 -0.04 0.88 0.97 1b33N1 GLN 44 H -0.11 0.50 -0.13 -0.55 8.47 8.18 1b33N1 GLN 44 HA -0.06 0.13 0.42 -0.75 4.36 4.10 1b33N1 GLN 44 HB2 -0.13 0.09 0.19 -0.04 2.15 2.25 1b33N1 GLN 44 HB3 -0.09 -0.05 0.01 -0.04 2.02 1.84 1b33N1 GLN 44 HG2 -0.12 -0.03 0.03 -0.04 2.40 2.24 1b33N1 GLN 44 HG3 -0.18 0.20 0.03 -0.04 2.39 2.41 1b33N1 GLN 44 HE21 -0.28 -0.05 -0.07 -0.04 6.97 6.54 1b33N1 GLN 44 HE22 -0.20 -0.01 -0.05 -0.04 7.69 7.39 1b33N1 LYS 45 H -0.06 0.58 -0.09 -0.55 8.42 8.30 1b33N1 LYS 45 HA -0.03 0.02 0.50 -0.75 4.32 4.06 1b33N1 LYS 45 HB2 -0.03 0.11 0.12 -0.04 1.87 2.03 1b33N1 LYS 45 HB3 -0.02 -0.07 0.10 -0.04 1.79 1.76 1b33N1 LYS 45 HG2 -0.04 -0.06 0.04 -0.04 1.46 1.36 1b33N1 LYS 45 HG3 -0.06 0.25 0.12 -0.04 1.46 1.73 1b33N1 LYS 45 HD2 -0.03 0.00 -0.03 -0.04 1.69 1.59 1b33N1 LYS 45 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 1b33N1 LYS 45 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1b33N1 LYS 45 HE3 -0.05 -0.00 -0.04 -0.04 2.99 2.86 1b33N1 MET 46 H -0.02 0.33 -0.39 -0.55 8.47 7.85 1b33N1 MET 46 HA -0.00 0.06 0.59 -0.75 4.52 4.42 1b33N1 MET 46 HB2 0.02 0.09 0.18 -0.04 2.15 2.39 1b33N1 MET 46 HB3 0.02 -0.04 0.22 -0.04 2.03 2.19 1b33N1 MET 46 HG2 0.01 -0.08 0.02 -0.04 2.63 2.54 1b33N1 MET 46 HG3 0.00 0.26 0.08 -0.04 2.56 2.86 1b33N1 MET 46 HE3 0.06 -0.00 -0.07 -0.04 2.10 2.05 1b33N1 GLY 47 H -0.01 0.32 -0.59 -0.55 8.43 7.60 1b33N1 GLY 47 HA2 -0.01 0.02 0.30 -0.51 4.01 3.81 1b33N1 GLY 47 HA3 -0.00 -0.03 0.38 -0.51 4.01 3.84 1b33N1 GLY 48 H -0.01 0.32 -0.30 -0.55 8.43 7.90 1b33N1 GLY 48 HA2 -0.01 0.10 0.79 -0.51 4.01 4.38 1b33N1 GLY 48 HA3 -0.00 -0.05 0.33 -0.51 4.01 3.78 1b33N1 LYS 49 H -0.04 0.64 0.40 -0.55 8.42 8.87 1b33N1 LYS 49 HA -0.03 0.13 0.91 -0.75 4.32 4.58 1b33N1 LYS 49 HB2 -0.01 0.06 -0.01 -0.04 1.87 1.87 1b33N1 LYS 49 HB3 -0.01 -0.03 0.17 -0.04 1.79 1.88 1b33N1 LYS 49 HG2 -0.01 0.04 -0.10 -0.04 1.46 1.34 1b33N1 LYS 49 HG3 -0.00 -0.01 -0.04 -0.04 1.46 1.36 1b33N1 LYS 49 HD2 -0.02 -0.09 -0.44 -0.04 1.69 1.10 1b33N1 LYS 49 HD3 0.01 0.02 -0.17 -0.04 1.68 1.49 1b33N1 LYS 49 HE2 0.02 0.00 -0.04 -0.04 2.99 2.94 1b33N1 LYS 49 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 1b33N1 ILE 50 H -0.02 0.19 0.13 -0.55 8.25 7.99 1b33N1 ILE 50 HA -0.06 0.07 0.83 -0.75 4.18 4.27 1b33N1 ILE 50 HB 0.02 -0.00 0.13 -0.04 1.89 1.99 1b33N1 ILE 50 HG12 0.10 0.01 -0.09 -0.04 1.49 1.47 1b33N1 ILE 50 HG13 -0.01 0.02 -0.12 -0.04 1.21 1.06 1b33N1 ILE 50 HG23 0.13 -0.00 -0.17 -0.04 0.93 0.85 1b33N1 ILE 50 HD13 0.02 0.00 -0.02 -0.04 0.88 0.85 1b33N1 VAL 51 H -0.10 0.46 0.42 -0.55 8.24 8.46 1b33N1 VAL 51 HA -0.01 0.11 0.62 -0.75 4.13 4.10 1b33N1 VAL 51 HB -0.10 -0.01 -0.04 -0.04 2.12 1.93 1b33N1 VAL 51 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 1b33N1 VAL 51 HG23 -0.05 0.01 -0.08 -0.04 0.95 0.79 1b33N1 LYS 52 H -0.05 0.41 0.28 -0.55 8.42 8.50 1b33N1 LYS 52 HA -0.01 0.14 0.71 -0.75 4.32 4.40 1b33N1 LYS 52 HB2 -0.02 0.08 -0.23 -0.04 1.87 1.66 1b33N1 LYS 52 HB3 -0.05 -0.07 0.01 -0.04 1.79 1.64 1b33N1 LYS 52 HG2 -0.02 -0.03 -0.09 -0.04 1.46 1.28 1b33N1 LYS 52 HG3 -0.03 0.02 -0.21 -0.04 1.46 1.20 1b33N1 LYS 52 HD2 -0.00 0.05 0.16 -0.04 1.69 1.86 1b33N1 LYS 52 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.66 1b33N1 LYS 52 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1b33N1 LYS 52 HE3 -0.00 0.01 -0.14 -0.04 2.99 2.81 1b33N1 VAL 53 H -0.00 0.29 0.15 -0.55 8.24 8.13 1b33N1 VAL 53 HA -0.14 0.21 0.86 -0.75 4.13 4.30 1b33N1 VAL 53 HB 0.06 -0.01 0.08 -0.04 2.12 2.21 1b33N1 VAL 53 HG13 -0.15 -0.01 -0.10 -0.04 0.97 0.67 1b33N1 VAL 53 HG23 0.12 0.00 -0.16 -0.04 0.95 0.87 1b33N1 GLU 54 H -0.04 0.43 0.29 -0.55 8.60 8.74 1b33N1 GLU 54 HA 0.03 0.18 0.80 -0.75 4.29 4.54 1b33N1 GLU 54 HB2 -0.03 -0.08 -0.01 -0.04 2.09 1.93 1b33N1 GLU 54 HB3 -0.02 0.04 0.03 -0.04 1.99 2.00 1b33N1 GLU 54 HG2 -0.01 0.10 -0.15 -0.04 2.34 2.24 1b33N1 GLU 54 HG3 -0.02 0.00 -0.32 -0.04 2.34 1.96 1b33N1 LEU 55 H -0.03 0.26 0.10 -0.55 8.37 8.15 1b33N1 LEU 55 HA -0.37 0.14 0.86 -0.75 4.35 4.23 1b33N1 LEU 55 HB2 -0.14 0.02 0.06 -0.04 1.64 1.54 1b33N1 LEU 55 HB3 -0.09 0.06 0.20 -0.04 1.64 1.77 1b33N1 LEU 55 HG -0.17 -0.18 -0.16 -0.04 1.64 1.09 1b33N1 LEU 55 HD13 -0.52 0.03 -0.07 -0.04 0.93 0.33 1b33N1 LEU 55 HD23 -0.08 0.10 -0.26 -0.04 0.89 0.61 1b33N1 ALA 56 H -0.14 0.41 0.25 -0.55 8.40 8.37 1b33N1 ALA 56 HA -0.05 0.07 0.46 -0.75 4.34 4.06 1b33N1 ALA 56 HB3 -0.05 -0.00 -0.11 -0.04 1.41 1.20 1b33N1 THR 57 H -0.11 0.14 0.02 -0.55 8.28 7.78 1b33N1 THR 57 HA -0.05 0.18 0.58 -0.75 4.39 4.35 1b33N1 THR 57 HB -0.05 0.05 0.14 -0.04 4.32 4.41 1b33N1 THR 57 HG23 -0.04 0.16 0.11 -0.04 1.22 1.40 1b33N1 GLY 58 H -0.08 0.20 -0.67 -0.55 8.43 7.34 1b33N1 GLY 58 HA2 -0.05 0.08 0.32 -0.51 4.01 3.85 1b33N1 GLY 58 HA3 -0.04 0.09 0.21 -0.51 4.01 3.77 1b33N1 LYS 59 H -0.05 0.46 0.11 -0.55 8.42 8.39 1b33N1 LYS 59 HA -0.03 0.02 0.50 -0.75 4.32 4.06 1b33N1 LYS 59 HB2 -0.04 0.07 0.14 -0.04 1.87 2.00 1b33N1 LYS 59 HB3 -0.04 -0.04 -0.06 -0.04 1.79 1.60 1b33N1 LYS 59 HG2 -0.03 -0.01 0.00 -0.04 1.46 1.39 1b33N1 LYS 59 HG3 -0.02 0.02 0.02 -0.04 1.46 1.44 1b33N1 LYS 59 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 1b33N1 LYS 59 HD3 -0.03 0.06 0.07 -0.04 1.68 1.74 1b33N1 LYS 59 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1b33N1 LYS 59 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.93 1b33N1 GLN 60 H -0.02 0.18 0.24 -0.55 8.47 8.33 1b33N1 GLN 60 HA -0.03 0.09 0.87 -0.75 4.36 4.54 1b33N1 GLN 60 HB2 0.01 0.00 0.02 -0.04 2.15 2.14 1b33N1 GLN 60 HB3 0.00 0.00 0.06 -0.04 2.02 2.04 1b33N1 GLN 60 HG2 -0.01 0.20 0.16 -0.04 2.40 2.71 1b33N1 GLN 60 HG3 -0.01 -0.02 0.14 -0.04 2.39 2.46 1b33N1 GLN 60 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 1b33N1 GLN 60 HE22 0.01 0.01 0.03 -0.04 7.69 7.70 1b33N1 GLY 61 H -0.01 0.11 0.12 -0.55 8.43 8.11 1b33N1 GLY 61 HA2 -0.01 0.04 0.26 -0.51 4.01 3.79 1b33N1 GLY 61 HA3 -0.00 0.09 0.35 -0.51 4.01 3.93 1b33N1 ILE 62 H -0.06 0.05 -0.14 -0.55 8.25 7.55 1b33N1 ILE 62 HA -0.03 0.09 0.40 -0.75 4.18 3.88 1b33N1 ILE 62 HB -0.09 -0.05 -0.09 -0.04 1.89 1.62 1b33N1 ILE 62 HG12 -0.04 0.03 -0.19 -0.04 1.49 1.24 1b33N1 ILE 62 HG13 -0.06 -0.02 -0.25 -0.04 1.21 0.83 1b33N1 ILE 62 HG23 -0.04 0.01 -0.39 -0.04 0.93 0.47 1b33N1 ILE 62 HD13 -0.07 0.02 -0.07 -0.04 0.88 0.72 1b33N1 ASN 63 H -0.02 0.13 0.16 -0.55 8.53 8.25 1b33N1 ASN 63 HA -0.02 0.16 0.71 -0.75 4.76 4.85 1b33N1 ASN 63 HB2 -0.01 -0.03 0.15 -0.04 2.88 2.95 1b33N1 ASN 63 HB3 -0.01 -0.01 0.03 -0.04 2.79 2.75 1b33N1 ASN 63 HD21 -0.01 0.01 0.01 -0.04 7.03 7.01 1b33N1 ASN 63 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.70 1b33N1 THR 64 H -0.02 0.17 0.08 -0.55 8.28 7.96 1b33N1 THR 64 HA -0.02 0.09 0.70 -0.75 4.39 4.40 1b33N1 THR 64 HB -0.01 0.08 -0.16 -0.04 4.32 4.18 1b33N1 THR 64 HG23 -0.01 0.00 0.01 -0.04 1.22 1.18 1b33N1 GLY 65 H -0.02 0.04 0.12 -0.55 8.43 8.02 1b33N1 GLY 65 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.78 1b33N1 GLY 65 HA3 -0.02 0.25 0.85 -0.51 4.01 4.57 1b33N1 LEU 66 H -0.03 0.03 0.13 -0.55 8.37 7.95 1b33N1 LEU 66 HA -0.06 0.23 0.70 -0.75 4.35 4.48 1b33N1 LEU 66 HB2 -0.04 0.02 0.01 -0.04 1.64 1.59 1b33N1 LEU 66 HB3 -0.08 0.00 0.10 -0.04 1.64 1.63 1b33N1 LEU 66 HG -0.05 -0.17 -0.11 -0.04 1.64 1.27 1b33N1 LEU 66 HD13 -0.06 0.03 -0.03 -0.04 0.93 0.82 1b33N1 LEU 66 HD23 -0.11 0.06 -0.28 -0.04 0.89 0.52 1b33N1 ALA 67 H -0.02 -0.01 -0.11 -0.55 8.40 7.72 1b33N1 ALA 67 HA -0.00 0.14 0.37 -0.75 4.34 4.10 1b33N1 ALA 67 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43