============================================================================= 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. TYR 4 0.840 37.872 4.101 46.610 -99.200 -91.000 TYR 22 0.840 27.788 10.734 44.041 -99.200 -91.000 TRP 26 1.040 19.511 8.465 52.458 -99.200 -91.000 TRP6 26 1.020 20.788 8.040 50.504 -99.200 -91.000 TRP 30 1.040 15.614 -0.702 60.363 -99.200 -91.000 TRP6 30 1.020 14.234 -0.774 58.444 -99.200 -91.000 TYR 52 0.840 15.631 12.968 52.863 -99.200 -91.000 HIS 66 0.900 31.666 2.142 53.339 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ntnA1 ILE 1 HA -0.02 -0.12 0.14 -0.75 4.18 3.43 1ntnA1 ILE 1 HB -0.01 0.05 -0.08 -0.04 1.89 1.82 1ntnA1 ILE 1 HG12 -0.03 0.14 -0.29 -0.04 1.49 1.27 1ntnA1 ILE 1 HG13 -0.02 -0.17 -0.21 -0.04 1.21 0.77 1ntnA1 ILE 1 HG23 -0.01 0.03 -0.23 -0.04 0.93 0.68 1ntnA1 ILE 1 HD13 -0.00 0.06 -0.52 -0.04 0.88 0.38 1ntnA1 THR 2 H -0.05 -0.01 0.13 -0.55 8.28 7.80 1ntnA1 THR 2 HA -0.06 0.33 0.97 -0.75 4.39 4.87 1ntnA1 THR 2 HB -0.13 0.01 -0.15 -0.04 4.32 4.00 1ntnA1 THR 2 HG23 -0.06 0.01 -0.17 -0.04 1.22 0.96 1ntnA1 CYS 3 H -0.10 0.68 0.24 -0.55 8.50 8.77 1ntnA1 CYS 3 HA -0.14 -0.02 0.80 -0.75 4.58 4.46 1ntnA1 CYS 3 HB2 -0.07 0.02 -0.21 -0.04 2.97 2.67 1ntnA1 CYS 3 HB3 -0.07 0.07 0.01 -0.04 2.97 2.94 1ntnA1 TYR 4 H 0.02 0.09 0.11 -0.55 8.29 7.95 1ntnA1 TYR 4 HA -0.03 0.23 0.68 -0.75 4.56 4.70 1ntnA1 TYR 4 HB2 -0.03 0.23 0.04 -0.04 3.06 3.26 1ntnA1 TYR 4 HB3 -0.01 -0.04 0.00 -0.04 2.98 2.89 1ntnA1 TYR 4 HD2 -0.01 0.01 -0.44 -0.04 7.15 6.66 1ntnA1 TYR 4 HE2 -0.01 0.18 -0.09 -0.04 6.85 6.90 1ntnA1 LYS 5 H 0.13 0.54 0.36 -0.55 8.42 8.90 1ntnA1 LYS 5 HA -0.01 0.25 0.81 -0.75 4.32 4.62 1ntnA1 LYS 5 HB2 0.02 -0.06 0.03 -0.04 1.87 1.82 1ntnA1 LYS 5 HB3 0.01 0.14 -0.00 -0.04 1.79 1.89 1ntnA1 LYS 5 HG2 -0.03 0.16 -0.56 -0.04 1.46 0.99 1ntnA1 LYS 5 HG3 -0.02 0.01 -0.25 -0.04 1.46 1.15 1ntnA1 LYS 5 HD2 0.00 0.00 -0.03 -0.04 1.69 1.62 1ntnA1 LYS 5 HD3 -0.01 -0.03 0.06 -0.04 1.68 1.66 1ntnA1 LYS 5 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.90 1ntnA1 LYS 5 HE3 -0.01 -0.09 -0.07 -0.04 2.99 2.79 1ntnA1 THR 6 H 0.01 0.44 0.26 -0.55 8.28 8.44 1ntnA1 THR 6 HA 0.02 -0.05 0.49 -0.75 4.39 4.10 1ntnA1 THR 6 HB 0.04 -0.03 0.12 -0.04 4.32 4.41 1ntnA1 THR 6 HG23 0.06 0.19 0.27 -0.04 1.22 1.69 1ntnA1 PRO 7 HA 0.01 0.01 0.39 -0.51 4.44 4.35 1ntnA1 PRO 7 HB2 0.00 0.05 0.08 -0.04 2.28 2.37 1ntnA1 PRO 7 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 1ntnA1 PRO 7 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 1ntnA1 PRO 7 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 1ntnA1 PRO 7 HD2 0.02 0.07 0.15 -0.04 3.68 3.88 1ntnA1 PRO 7 HD3 0.04 0.17 0.44 -0.04 3.65 4.26 1ntnA1 ILE 8 H 0.00 0.32 -0.22 -0.55 8.25 7.80 1ntnA1 ILE 8 HA -0.05 0.18 0.93 -0.75 4.18 4.49 1ntnA1 ILE 8 HB -0.04 0.03 0.17 -0.04 1.89 2.01 1ntnA1 ILE 8 HG12 -0.03 0.17 -0.68 -0.04 1.49 0.90 1ntnA1 ILE 8 HG13 -0.04 -0.04 -0.02 -0.04 1.21 1.07 1ntnA1 ILE 8 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1ntnA1 ILE 8 HD13 -0.01 -0.02 0.00 -0.04 0.88 0.81 1ntnA1 ILE 9 H -0.06 0.08 0.03 -0.55 8.25 7.75 1ntnA1 ILE 9 HA 0.05 0.12 0.41 -0.75 4.18 4.00 1ntnA1 ILE 9 HB -0.07 0.01 0.04 -0.04 1.89 1.84 1ntnA1 ILE 9 HG12 -0.17 0.02 0.07 -0.04 1.49 1.37 1ntnA1 ILE 9 HG13 -0.11 -0.05 0.01 -0.04 1.21 1.02 1ntnA1 ILE 9 HG23 0.01 -0.02 -0.03 -0.04 0.93 0.85 1ntnA1 ILE 9 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 1ntnA1 THR 10 H 0.12 0.30 0.36 -0.55 8.28 8.51 1ntnA1 THR 10 HA 0.08 0.12 0.60 -0.75 4.39 4.43 1ntnA1 THR 10 HB 0.02 -0.01 0.05 -0.04 4.32 4.34 1ntnA1 THR 10 HG23 0.02 0.06 0.06 -0.04 1.22 1.32 1ntnA1 SER 11 H 0.00 0.24 0.15 -0.55 8.46 8.31 1ntnA1 SER 11 HA -0.22 0.33 0.73 -0.75 4.49 4.58 1ntnA1 SER 11 HB2 -0.52 -0.01 -0.09 -0.04 3.95 3.29 1ntnA1 SER 11 HB3 -0.13 0.01 0.10 -0.04 3.93 3.86 1ntnA1 GLU 12 H -0.10 0.64 0.28 -0.55 8.60 8.87 1ntnA1 GLU 12 HA -0.04 0.15 0.92 -0.75 4.29 4.56 1ntnA1 GLU 12 HB2 -0.03 -0.00 -0.06 -0.04 2.09 1.95 1ntnA1 GLU 12 HB3 -0.02 0.19 -0.23 -0.04 1.99 1.89 1ntnA1 GLU 12 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 1ntnA1 GLU 12 HG3 -0.01 -0.03 -0.15 -0.04 2.34 2.11 1ntnA1 THR 13 H -0.03 0.09 0.16 -0.55 8.28 7.96 1ntnA1 THR 13 HA -0.04 0.14 0.62 -0.75 4.39 4.36 1ntnA1 THR 13 HB -0.02 -0.05 0.04 -0.04 4.32 4.25 1ntnA1 THR 13 HG23 -0.01 0.13 -0.02 -0.04 1.22 1.27 1ntnA1 CYS 14 H -0.02 0.61 0.34 -0.55 8.50 8.89 1ntnA1 CYS 14 HA -0.00 -0.01 0.51 -0.75 4.58 4.32 1ntnA1 CYS 14 HB2 0.00 0.30 0.07 -0.04 2.97 3.30 1ntnA1 CYS 14 HB3 0.01 -0.16 0.10 -0.04 2.97 2.88 1ntnA1 ALA 15 H 0.01 0.00 0.13 -0.55 8.40 7.99 1ntnA1 ALA 15 HA 0.00 0.09 0.40 -0.75 4.34 4.08 1ntnA1 ALA 15 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1ntnA1 PRO 16 HA 0.00 0.10 0.40 -0.51 4.44 4.43 1ntnA1 PRO 16 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 1ntnA1 PRO 16 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1ntnA1 PRO 16 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 1ntnA1 PRO 16 HG3 0.00 0.04 0.10 -0.04 2.03 2.12 1ntnA1 PRO 16 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 1ntnA1 PRO 16 HD3 0.00 0.18 0.20 -0.04 3.65 3.99 1ntnA1 GLY 17 H 0.00 0.18 0.03 -0.55 8.43 8.10 1ntnA1 GLY 17 HA2 0.01 -0.03 0.35 -0.51 4.01 3.83 1ntnA1 GLY 17 HA3 0.01 0.18 0.85 -0.51 4.01 4.54 1ntnA1 GLN 18 H 0.01 0.58 -0.43 -0.55 8.47 8.09 1ntnA1 GLN 18 HA 0.02 0.03 0.44 -0.75 4.36 4.10 1ntnA1 GLN 18 HB2 0.02 0.05 0.00 -0.04 2.15 2.18 1ntnA1 GLN 18 HB3 0.04 -0.07 -0.31 -0.04 2.02 1.64 1ntnA1 GLN 18 HG2 0.02 -0.06 -0.23 -0.04 2.40 2.08 1ntnA1 GLN 18 HG3 0.02 0.27 -0.06 -0.04 2.39 2.57 1ntnA1 GLN 18 HE21 0.04 0.03 -0.11 -0.04 6.97 6.89 1ntnA1 GLN 18 HE22 0.03 -0.02 -0.16 -0.04 7.69 7.50 1ntnA1 ASN 19 H 0.02 0.23 0.31 -0.55 8.53 8.55 1ntnA1 ASN 19 HA 0.01 0.19 0.61 -0.75 4.76 4.81 1ntnA1 ASN 19 HB2 0.01 0.04 0.11 -0.04 2.88 3.00 1ntnA1 ASN 19 HB3 0.01 -0.02 0.16 -0.04 2.79 2.89 1ntnA1 ASN 19 HD21 0.00 -0.14 -0.16 -0.04 7.03 6.69 1ntnA1 ASN 19 HD22 0.01 0.06 -0.05 -0.04 7.74 7.71 1ntnA1 LEU 20 H 0.03 0.33 0.12 -0.55 8.37 8.31 1ntnA1 LEU 20 HA 0.03 0.25 0.96 -0.75 4.35 4.83 1ntnA1 LEU 20 HB2 0.07 -0.04 -0.16 -0.04 1.64 1.46 1ntnA1 LEU 20 HB3 0.06 0.06 0.09 -0.04 1.64 1.80 1ntnA1 LEU 20 HG 0.03 -0.02 -0.39 -0.04 1.64 1.22 1ntnA1 LEU 20 HD13 0.03 -0.04 -0.33 -0.04 0.93 0.55 1ntnA1 LEU 20 HD23 0.03 0.02 -0.11 -0.04 0.89 0.78 1ntnA1 CYS 21 H 0.04 0.64 0.39 -0.55 8.50 9.02 1ntnA1 CYS 21 HA -0.01 0.30 0.94 -0.75 4.58 5.05 1ntnA1 CYS 21 HB2 0.02 -0.07 -0.00 -0.04 2.97 2.87 1ntnA1 CYS 21 HB3 -0.02 0.03 0.07 -0.04 2.97 3.01 1ntnA1 TYR 22 H -0.23 0.53 0.34 -0.55 8.29 8.38 1ntnA1 TYR 22 HA 0.03 0.29 1.01 -0.75 4.56 5.13 1ntnA1 TYR 22 HB2 0.03 0.01 -0.09 -0.04 3.06 2.97 1ntnA1 TYR 22 HB3 0.03 -0.03 -0.24 -0.04 2.98 2.70 1ntnA1 TYR 22 HD2 0.05 0.01 -0.58 -0.04 7.15 6.59 1ntnA1 TYR 22 HE2 0.07 0.10 -0.28 -0.04 6.85 6.69 1ntnA1 THR 23 H 0.18 0.52 0.32 -0.55 8.28 8.75 1ntnA1 THR 23 HA 0.08 0.21 0.96 -0.75 4.39 4.89 1ntnA1 THR 23 HB 0.05 -0.05 0.14 -0.04 4.32 4.43 1ntnA1 THR 23 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.02 1ntnA1 LYS 24 H 0.23 0.85 0.40 -0.55 8.42 9.35 1ntnA1 LYS 24 HA 0.17 0.33 1.14 -0.75 4.32 5.20 1ntnA1 LYS 24 HB2 0.14 -0.00 -0.02 -0.04 1.87 1.95 1ntnA1 LYS 24 HB3 0.41 0.02 0.08 -0.04 1.79 2.26 1ntnA1 LYS 24 HG2 0.65 -0.08 -0.12 -0.04 1.46 1.87 1ntnA1 LYS 24 HG3 0.55 0.12 -0.31 -0.04 1.46 1.77 1ntnA1 LYS 24 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.54 1ntnA1 LYS 24 HD3 -0.01 0.03 -0.09 -0.04 1.68 1.56 1ntnA1 LYS 24 HE2 -0.14 0.02 -0.10 -0.04 2.99 2.73 1ntnA1 LYS 24 HE3 0.03 -0.02 -0.09 -0.04 2.99 2.86 1ntnA1 THR 25 H 0.19 0.66 0.41 -0.55 8.28 8.99 1ntnA1 THR 25 HA -0.03 0.37 1.10 -0.75 4.39 5.07 1ntnA1 THR 25 HB -0.03 -0.02 0.14 -0.04 4.32 4.37 1ntnA1 THR 25 HG23 -0.03 -0.02 -0.16 -0.04 1.22 0.97 1ntnA1 TRP 26 H -0.13 0.50 0.40 -0.55 7.97 8.19 1ntnA1 TRP 26 HA 0.06 0.08 0.59 -0.75 4.62 4.59 1ntnA1 TRP 26 HB2 0.15 0.07 0.21 -0.04 3.23 3.62 1ntnA1 TRP 26 HB3 -0.01 0.19 -0.03 -0.04 3.23 3.34 1ntnA1 TRP 26 HD1 0.21 0.51 -0.00 -0.04 7.22 7.90 1ntnA1 TRP 26 HE1 0.13 -0.06 -0.06 -0.04 10.20 10.17 1ntnA1 TRP 26 HE3 0.01 0.00 -0.52 -0.04 7.59 7.05 1ntnA1 TRP 26 HZ2 0.07 -0.02 -0.08 -0.04 7.44 7.38 1ntnA1 TRP 26 HZ3 0.05 0.01 -0.21 -0.04 7.13 6.93 1ntnA1 TRP 26 HH2 0.06 0.00 -0.12 -0.04 7.19 7.08 1ntnA1 CYS 27 H 0.32 0.21 0.21 -0.55 8.50 8.69 1ntnA1 CYS 27 HA 0.06 0.09 0.64 -0.75 4.58 4.62 1ntnA1 CYS 27 HB2 0.16 0.05 0.15 -0.04 2.97 3.29 1ntnA1 CYS 27 HB3 0.12 0.04 0.11 -0.04 2.97 3.19 1ntnA1 ASP 28 H 0.12 0.21 0.25 -0.55 8.40 8.42 1ntnA1 ASP 28 HA 0.22 0.18 0.58 -0.75 4.63 4.86 1ntnA1 ASP 28 HB2 0.11 0.13 -0.09 -0.04 2.71 2.82 1ntnA1 ASP 28 HB3 0.29 -0.21 -0.01 -0.04 2.70 2.73 1ntnA1 ALA 29 H 0.13 0.26 0.15 -0.55 8.40 8.39 1ntnA1 ALA 29 HA -0.10 0.12 0.40 -0.75 4.34 4.01 1ntnA1 ALA 29 HB3 -0.39 0.04 0.12 -0.04 1.41 1.13 1ntnA1 TRP 30 H 0.30 0.01 -0.63 -0.55 7.97 7.11 1ntnA1 TRP 30 HA 0.00 0.17 0.75 -0.75 4.62 4.79 1ntnA1 TRP 30 HB2 0.01 0.01 0.01 -0.04 3.23 3.22 1ntnA1 TRP 30 HB3 -0.00 0.01 0.16 -0.04 3.23 3.36 1ntnA1 TRP 30 HD1 0.00 -0.02 0.05 -0.04 7.22 7.21 1ntnA1 TRP 30 HE1 0.00 0.02 -0.01 -0.04 10.20 10.18 1ntnA1 TRP 30 HE3 0.02 -0.08 -0.02 -0.04 7.59 7.47 1ntnA1 TRP 30 HZ2 0.01 0.02 -0.01 -0.04 7.44 7.42 1ntnA1 TRP 30 HZ3 0.03 0.01 -0.00 -0.04 7.13 7.13 1ntnA1 TRP 30 HH2 0.01 0.02 -0.01 -0.04 7.19 7.18 1ntnA1 CYS 31 H 0.11 0.52 -0.18 -0.55 8.50 8.39 1ntnA1 CYS 31 HA 0.08 0.27 0.40 -0.75 4.58 4.57 1ntnA1 CYS 31 HB2 0.08 0.25 0.30 -0.04 2.97 3.55 1ntnA1 CYS 31 HB3 0.05 0.05 -0.01 -0.04 2.97 3.02 1ntnA1 GLY 32 H 0.05 0.09 -0.21 -0.55 8.43 7.82 1ntnA1 GLY 32 HA2 0.03 0.12 0.48 -0.51 4.01 4.14 1ntnA1 GLY 32 HA3 0.03 0.02 0.24 -0.51 4.01 3.79 1ntnA1 SER 33 H 0.10 0.01 -0.20 -0.55 8.46 7.82 1ntnA1 SER 33 HA 0.05 0.15 0.69 -0.75 4.49 4.63 1ntnA1 SER 33 HB2 0.09 0.04 0.01 -0.04 3.95 4.06 1ntnA1 SER 33 HB3 0.09 -0.01 0.06 -0.04 3.93 4.02 1ntnA1 ARG 34 H 0.12 0.50 0.16 -0.55 8.46 8.68 1ntnA1 ARG 34 HA 0.02 0.17 0.75 -0.75 4.34 4.51 1ntnA1 ARG 34 HB2 0.07 0.04 0.06 -0.04 1.90 2.02 1ntnA1 ARG 34 HB3 -0.02 0.00 0.07 -0.04 1.80 1.81 1ntnA1 ARG 34 HG2 -0.02 0.03 -0.06 -0.04 1.67 1.58 1ntnA1 ARG 34 HG3 0.08 -0.11 0.03 -0.04 1.67 1.63 1ntnA1 ARG 34 HD2 -0.28 -0.04 0.01 -0.04 3.22 2.87 1ntnA1 ARG 34 HD3 -0.16 -0.05 0.01 -0.04 3.22 2.98 1ntnA1 GLY 35 H 0.04 0.18 -0.07 -0.55 8.43 8.04 1ntnA1 GLY 35 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 1ntnA1 GLY 35 HA3 -0.01 0.14 0.67 -0.51 4.01 4.30 1ntnA1 LYS 36 H -0.04 0.06 0.12 -0.55 8.42 8.00 1ntnA1 LYS 36 HA -0.06 -0.04 0.25 -0.75 4.32 3.71 1ntnA1 LYS 36 HB2 -0.08 0.02 0.01 -0.04 1.87 1.78 1ntnA1 LYS 36 HB3 -0.09 0.05 0.08 -0.04 1.79 1.79 1ntnA1 LYS 36 HG2 0.00 -0.06 -0.02 -0.04 1.46 1.34 1ntnA1 LYS 36 HG3 -0.02 0.02 0.00 -0.04 1.46 1.43 1ntnA1 LYS 36 HD2 0.06 -0.09 -0.19 -0.04 1.69 1.44 1ntnA1 LYS 36 HD3 0.03 0.00 -0.06 -0.04 1.68 1.62 1ntnA1 LYS 36 HE2 0.04 0.01 -0.07 -0.04 2.99 2.94 1ntnA1 LYS 36 HE3 0.03 0.02 -0.07 -0.04 2.99 2.93 1ntnA1 VAL 37 H -0.43 0.71 0.41 -0.55 8.24 8.38 1ntnA1 VAL 37 HA -0.28 0.16 0.80 -0.75 4.13 4.05 1ntnA1 VAL 37 HB -0.36 0.01 0.10 -0.04 2.12 1.82 1ntnA1 VAL 37 HG13 -0.57 0.04 -0.05 -0.04 0.97 0.36 1ntnA1 VAL 37 HG23 -1.50 -0.01 -0.17 -0.04 0.95 -0.77 1ntnA1 ILE 38 H -0.22 0.24 0.18 -0.55 8.25 7.90 1ntnA1 ILE 38 HA -0.18 0.32 1.01 -0.75 4.18 4.58 1ntnA1 ILE 38 HB -0.10 0.05 0.08 -0.04 1.89 1.88 1ntnA1 ILE 38 HG12 -0.11 -0.00 -0.17 -0.04 1.49 1.17 1ntnA1 ILE 38 HG13 -0.39 -0.02 -0.03 -0.04 1.21 0.73 1ntnA1 ILE 38 HG23 -0.18 0.01 -0.20 -0.04 0.93 0.53 1ntnA1 ILE 38 HD13 0.08 -0.00 0.09 -0.04 0.88 1.00 1ntnA1 GLU 39 H 0.07 0.72 0.40 -0.55 8.60 9.24 1ntnA1 GLU 39 HA 0.08 0.12 0.88 -0.75 4.29 4.62 1ntnA1 GLU 39 HB2 0.31 0.01 -0.02 -0.04 2.09 2.35 1ntnA1 GLU 39 HB3 0.42 -0.02 0.08 -0.04 1.99 2.43 1ntnA1 GLU 39 HG2 0.34 0.06 -0.27 -0.04 2.34 2.43 1ntnA1 GLU 39 HG3 0.23 0.00 0.02 -0.04 2.34 2.54 1ntnA1 LEU 40 H 0.03 0.13 0.22 -0.55 8.37 8.20 1ntnA1 LEU 40 HA -0.26 0.43 1.09 -0.75 4.35 4.86 1ntnA1 LEU 40 HB2 -0.01 -0.25 -0.10 -0.04 1.64 1.24 1ntnA1 LEU 40 HB3 -0.05 0.20 -0.04 -0.04 1.64 1.71 1ntnA1 LEU 40 HG 0.01 -0.16 -0.31 -0.04 1.64 1.14 1ntnA1 LEU 40 HD13 0.03 0.02 -0.19 -0.04 0.93 0.75 1ntnA1 LEU 40 HD23 -0.03 0.07 -0.07 -0.04 0.89 0.82 1ntnA1 GLY 41 H -0.88 0.43 0.41 -0.55 8.43 7.84 1ntnA1 GLY 41 HA2 -0.17 0.12 0.50 -0.51 4.01 3.96 1ntnA1 GLY 41 HA3 -0.27 0.03 0.46 -0.51 4.01 3.72 1ntnA1 CYS 42 H 0.00 0.10 0.19 -0.55 8.50 8.24 1ntnA1 CYS 42 HA 0.01 0.29 0.76 -0.75 4.58 4.89 1ntnA1 CYS 42 HB2 0.04 -0.06 0.11 -0.04 2.97 3.03 1ntnA1 CYS 42 HB3 0.04 0.03 0.00 -0.04 2.97 3.00 1ntnA1 ALA 43 H 0.09 0.67 0.19 -0.55 8.40 8.80 1ntnA1 ALA 43 HA 0.11 0.07 0.46 -0.75 4.34 4.22 1ntnA1 ALA 43 HB3 0.17 0.06 -0.16 -0.04 1.41 1.44 1ntnA1 ALA 44 H 0.03 0.15 0.09 -0.55 8.40 8.12 1ntnA1 ALA 44 HA 0.02 0.06 0.80 -0.75 4.34 4.47 1ntnA1 ALA 44 HB3 0.01 0.01 0.01 -0.04 1.41 1.41 1ntnA1 THR 45 H 0.01 0.16 0.04 -0.55 8.28 7.95 1ntnA1 THR 45 HA 0.01 0.15 0.61 -0.75 4.39 4.41 1ntnA1 THR 45 HB 0.00 0.04 0.05 -0.04 4.32 4.37 1ntnA1 THR 45 HG23 -0.00 -0.00 -0.17 -0.04 1.22 1.01 1ntnA1 CYS 46 H 0.01 0.11 0.01 -0.55 8.50 8.08 1ntnA1 CYS 46 HA 0.01 0.08 0.36 -0.75 4.58 4.27 1ntnA1 CYS 46 HB2 0.02 -0.03 0.07 -0.04 2.97 2.99 1ntnA1 CYS 46 HB3 -0.00 -0.01 0.04 -0.04 2.97 2.96 1ntnA1 PRO 47 HA -0.09 0.00 0.34 -0.51 4.44 4.17 1ntnA1 PRO 47 HB2 -0.24 -0.02 -0.10 -0.04 2.28 1.88 1ntnA1 PRO 47 HB3 -0.23 0.05 -0.00 -0.04 2.02 1.79 1ntnA1 PRO 47 HG2 -0.79 0.02 -0.07 -0.04 2.03 1.15 1ntnA1 PRO 47 HG3 -0.25 0.04 0.03 -0.04 2.03 1.82 1ntnA1 PRO 47 HD2 -0.09 0.05 0.05 -0.04 3.68 3.64 1ntnA1 PRO 47 HD3 -0.03 0.13 0.11 -0.04 3.65 3.82 1ntnA1 THR 48 H -0.07 0.05 0.15 -0.55 8.28 7.85 1ntnA1 THR 48 HA -0.06 0.14 0.57 -0.75 4.39 4.30 1ntnA1 THR 48 HB -0.05 0.05 0.13 -0.04 4.32 4.40 1ntnA1 THR 48 HG23 -0.03 0.01 -0.00 -0.04 1.22 1.15 1ntnA1 VAL 49 H -0.08 0.18 0.09 -0.55 8.24 7.88 1ntnA1 VAL 49 HA -0.16 0.15 0.68 -0.75 4.13 4.04 1ntnA1 VAL 49 HB -0.19 -0.13 0.04 -0.04 2.12 1.80 1ntnA1 VAL 49 HG13 -0.10 0.04 -0.33 -0.04 0.97 0.53 1ntnA1 VAL 49 HG23 -0.07 0.04 -0.24 -0.04 0.95 0.63 1ntnA1 GLU 50 H -0.31 0.10 0.10 -0.55 8.60 7.94 1ntnA1 GLU 50 HA -0.12 0.14 0.48 -0.75 4.29 4.04 1ntnA1 GLU 50 HB2 -0.72 -0.01 0.04 -0.04 2.09 1.36 1ntnA1 GLU 50 HB3 -0.11 -0.09 0.13 -0.04 1.99 1.88 1ntnA1 GLU 50 HG2 -0.24 0.03 0.00 -0.04 2.34 2.09 1ntnA1 GLU 50 HG3 -0.00 0.02 0.01 -0.04 2.34 2.32 1ntnA1 SER 51 H -0.03 0.13 0.18 -0.55 8.46 8.19 1ntnA1 SER 51 HA -0.02 0.15 0.46 -0.75 4.49 4.33 1ntnA1 SER 51 HB2 0.01 0.05 0.14 -0.04 3.95 4.11 1ntnA1 SER 51 HB3 0.04 -0.05 0.20 -0.04 3.93 4.08 1ntnA1 TYR 52 H 0.09 0.00 -0.21 -0.55 8.29 7.62 1ntnA1 TYR 52 HA 0.03 0.19 0.56 -0.75 4.56 4.59 1ntnA1 TYR 52 HB2 0.05 -0.02 0.19 -0.04 3.06 3.24 1ntnA1 TYR 52 HB3 0.01 -0.03 0.06 -0.04 2.98 2.99 1ntnA1 TYR 52 HD2 0.04 -0.05 0.01 -0.04 7.15 7.11 1ntnA1 TYR 52 HE2 -0.21 0.02 -0.03 -0.04 6.85 6.59 1ntnA1 GLN 53 H -0.28 0.58 -0.52 -0.55 8.47 7.70 1ntnA1 GLN 53 HA 0.04 0.23 1.08 -0.75 4.36 4.96 1ntnA1 GLN 53 HB2 -0.39 -0.07 0.09 -0.04 2.15 1.74 1ntnA1 GLN 53 HB3 -0.15 0.06 0.01 -0.04 2.02 1.90 1ntnA1 GLN 53 HG2 -0.36 0.13 -0.05 -0.04 2.40 2.08 1ntnA1 GLN 53 HG3 -1.14 -0.10 -0.27 -0.04 2.39 0.84 1ntnA1 GLN 53 HE21 -0.62 -0.00 -0.04 -0.04 6.97 6.27 1ntnA1 GLN 53 HE22 -1.20 0.04 -0.07 -0.04 7.69 6.42 1ntnA1 ASP 54 H 0.12 0.58 0.38 -0.55 8.40 8.93 1ntnA1 ASP 54 HA 0.02 0.24 1.08 -0.75 4.63 5.21 1ntnA1 ASP 54 HB2 0.07 -0.09 0.05 -0.04 2.71 2.70 1ntnA1 ASP 54 HB3 0.04 0.03 -0.06 -0.04 2.70 2.68 1ntnA1 ILE 55 H 0.02 0.29 0.25 -0.55 8.25 8.26 1ntnA1 ILE 55 HA 0.08 0.35 1.07 -0.75 4.18 4.92 1ntnA1 ILE 55 HB -0.01 -0.03 -0.26 -0.04 1.89 1.56 1ntnA1 ILE 55 HG12 0.02 -0.05 -0.19 -0.04 1.49 1.22 1ntnA1 ILE 55 HG13 0.09 0.04 0.05 -0.04 1.21 1.35 1ntnA1 ILE 55 HG23 -0.01 0.04 -0.12 -0.04 0.93 0.79 1ntnA1 ILE 55 HD13 -0.16 0.02 -0.15 -0.04 0.88 0.55 1ntnA1 LYS 56 H 0.09 0.48 0.28 -0.55 8.42 8.72 1ntnA1 LYS 56 HA 0.04 0.08 0.78 -0.75 4.32 4.47 1ntnA1 LYS 56 HB2 0.04 0.00 -0.12 -0.04 1.87 1.75 1ntnA1 LYS 56 HB3 0.05 -0.02 0.12 -0.04 1.79 1.90 1ntnA1 LYS 56 HG2 0.03 -0.00 -0.07 -0.04 1.46 1.38 1ntnA1 LYS 56 HG3 0.03 0.09 0.05 -0.04 1.46 1.59 1ntnA1 LYS 56 HD2 0.02 0.01 0.05 -0.04 1.69 1.74 1ntnA1 LYS 56 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1ntnA1 LYS 56 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1ntnA1 LYS 56 HE3 0.02 0.03 0.02 -0.04 2.99 3.01 1ntnA1 CYS 57 H 0.04 0.13 0.20 -0.55 8.50 8.33 1ntnA1 CYS 57 HA 0.10 0.29 1.18 -0.75 4.58 5.40 1ntnA1 CYS 57 HB2 0.04 -0.05 0.11 -0.04 2.97 3.02 1ntnA1 CYS 57 HB3 0.06 0.06 0.05 -0.04 2.97 3.10 1ntnA1 CYS 58 H 0.06 0.74 0.43 -0.55 8.50 9.18 1ntnA1 CYS 58 HA 0.03 0.13 0.63 -0.75 4.58 4.61 1ntnA1 CYS 58 HB2 0.02 -0.11 0.16 -0.04 2.97 3.00 1ntnA1 CYS 58 HB3 0.03 0.13 -0.05 -0.04 2.97 3.04 1ntnA1 SER 59 H 0.02 0.13 0.16 -0.55 8.46 8.22 1ntnA1 SER 59 HA 0.01 0.24 0.96 -0.75 4.49 4.96 1ntnA1 SER 59 HB2 0.01 0.07 0.22 -0.04 3.95 4.21 1ntnA1 SER 59 HB3 0.02 -0.00 -0.11 -0.04 3.93 3.79 1ntnA1 THR 60 H 0.01 0.15 0.10 -0.55 8.28 7.99 1ntnA1 THR 60 HA -0.00 0.16 0.86 -0.75 4.39 4.66 1ntnA1 THR 60 HB 0.00 0.04 0.07 -0.04 4.32 4.39 1ntnA1 THR 60 HG23 0.01 -0.02 -0.14 -0.04 1.22 1.03 1ntnA1 ASP 61 H -0.01 0.13 0.13 -0.55 8.40 8.10 1ntnA1 ASP 61 HA -0.04 0.12 0.49 -0.75 4.63 4.44 1ntnA1 ASP 61 HB2 -0.02 0.02 0.10 -0.04 2.71 2.76 1ntnA1 ASP 61 HB3 -0.05 0.04 -0.08 -0.04 2.70 2.57 1ntnA1 ASN 62 H -0.11 0.58 0.15 -0.55 8.53 8.60 1ntnA1 ASN 62 HA -0.25 -0.10 0.23 -0.75 4.76 3.89 1ntnA1 ASN 62 HB2 -0.06 0.14 -0.07 -0.04 2.88 2.85 1ntnA1 ASN 62 HB3 -0.14 -0.01 0.12 -0.04 2.79 2.72 1ntnA1 ASN 62 HD21 -0.22 0.01 -0.12 -0.04 7.03 6.65 1ntnA1 ASN 62 HD22 -0.14 0.04 -0.09 -0.04 7.74 7.51 1ntnA1 CYS 63 H 0.01 0.26 -0.18 -0.55 8.50 8.04 1ntnA1 CYS 63 HA 0.06 0.17 0.44 -0.75 4.58 4.49 1ntnA1 CYS 63 HB2 0.03 -0.03 0.12 -0.04 2.97 3.04 1ntnA1 CYS 63 HB3 0.02 0.04 0.02 -0.04 2.97 3.01 1ntnA1 ASN 64 H 0.16 -0.04 -0.52 -0.55 8.53 7.58 1ntnA1 ASN 64 HA 0.05 0.26 0.78 -0.75 4.76 5.10 1ntnA1 ASN 64 HB2 0.02 0.08 -0.07 -0.04 2.88 2.87 1ntnA1 ASN 64 HB3 0.03 -0.03 -0.22 -0.04 2.79 2.52 1ntnA1 ASN 64 HD21 -0.04 0.27 0.18 -0.04 7.03 7.40 1ntnA1 ASN 64 HD22 -0.11 0.21 0.18 -0.04 7.74 7.98 1ntnA1 PRO 65 HA -0.60 -0.01 0.43 -0.51 4.44 3.75 1ntnA1 PRO 65 HB2 -0.22 0.07 0.04 -0.04 2.28 2.12 1ntnA1 PRO 65 HB3 -0.19 0.04 0.04 -0.04 2.02 1.87 1ntnA1 PRO 65 HG2 -0.05 0.02 -0.10 -0.04 2.03 1.86 1ntnA1 PRO 65 HG3 0.01 0.04 -0.03 -0.04 2.03 2.00 1ntnA1 PRO 65 HD2 0.03 0.22 -0.14 -0.04 3.68 3.75 1ntnA1 PRO 65 HD3 0.12 0.19 -0.35 -0.04 3.65 3.57 1ntnA1 HIS 66 H -0.27 0.03 0.14 -0.55 8.41 7.76 1ntnA1 HIS 66 HA -0.10 0.16 0.49 -0.75 4.63 4.42 1ntnA1 HIS 66 HB2 -0.14 0.01 0.08 -0.04 3.26 3.16 1ntnA1 HIS 66 HB3 -0.15 -0.09 0.05 -0.04 3.20 2.96 1ntnA1 HIS 66 HD2 -0.07 -0.02 -0.03 -0.04 6.97 6.81 1ntnA1 HIS 66 HE1 -0.06 0.06 -0.05 -0.04 7.75 7.66 1ntnA1 PRO 67 HA -0.06 0.13 0.48 -0.51 4.44 4.48 1ntnA1 PRO 67 HB2 -0.07 0.02 0.13 -0.04 2.28 2.32 1ntnA1 PRO 67 HB3 -0.10 0.06 0.04 -0.04 2.02 1.98 1ntnA1 PRO 67 HG2 -0.20 0.05 -0.04 -0.04 2.03 1.79 1ntnA1 PRO 67 HG3 -0.20 0.04 0.02 -0.04 2.03 1.85 1ntnA1 PRO 67 HD2 -1.19 0.07 0.12 -0.04 3.68 2.64 1ntnA1 PRO 67 HD3 -0.36 0.20 0.14 -0.04 3.65 3.58 1ntnA1 LYS 68 H 0.20 0.01 -0.82 -0.55 8.42 7.26 1ntnA1 LYS 68 HA 0.03 0.22 0.78 -0.75 4.32 4.60 1ntnA1 LYS 68 HB2 0.33 -0.05 -0.07 -0.04 1.87 2.04 1ntnA1 LYS 68 HB3 0.03 0.04 0.15 -0.04 1.79 1.97 1ntnA1 LYS 68 HG2 0.08 -0.05 -0.46 -0.04 1.46 0.98 1ntnA1 LYS 68 HG3 0.10 0.01 -0.07 -0.04 1.46 1.45 1ntnA1 LYS 68 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1ntnA1 LYS 68 HD3 0.02 0.11 0.12 -0.04 1.68 1.89 1ntnA1 LYS 68 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1ntnA1 LYS 68 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1ntnA1 GLN 69 H -0.02 0.17 -0.08 -0.55 8.47 7.99 1ntnA1 LYS 70 H -0.03 0.16 -0.04 -0.55 8.42 7.96 1ntnA1 ARG 71 H -0.01 0.15 -0.02 -0.55 8.46 8.03 1ntnA1 PRO 72 HA 0.00 0.07 0.14 -0.51 4.44 4.13 1ntnA1 PRO 72 HB2 -0.00 0.03 -0.03 -0.04 2.28 2.24 1ntnA1 PRO 72 HB3 -0.00 0.05 0.05 -0.04 2.02 2.07 1ntnA1 PRO 72 HG2 -0.00 0.05 -0.01 -0.04 2.03 2.02 1ntnA1 PRO 72 HG3 -0.00 0.06 0.03 -0.04 2.03 2.09 1ntnA1 PRO 72 HD2 -0.00 0.08 0.07 -0.04 3.68 3.78 1ntnA1 PRO 72 HD3 0.00 0.15 0.09 -0.04 3.65 3.85