============================================================================= 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. HIS 4 0.900 -6.946 -3.742 -3.229 -99.200 -91.000 TYR 24 0.840 1.361 3.336 3.962 -99.200 -91.000 TRP 27 1.040 6.368 0.036 -6.237 -99.200 -91.000 TRP6 27 1.020 4.943 1.836 -5.746 -99.200 -91.000 TRP 28 1.040 11.651 -3.761 -0.950 -99.200 -91.000 TRP6 28 1.020 9.954 -3.813 0.672 -99.200 -91.000 HIS 31 0.900 21.200 -9.349 -5.847 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1norA11 LEU 1 HA -0.01 -0.13 0.23 -0.75 4.35 3.69 1norA11 LEU 1 HB2 0.00 0.01 0.07 -0.04 1.64 1.68 1norA11 LEU 1 HB3 0.00 -0.00 0.07 -0.04 1.64 1.67 1norA11 LEU 1 HG -0.00 -0.05 -0.08 -0.04 1.64 1.47 1norA11 LEU 1 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 1norA11 LEU 1 HD23 0.01 0.00 -0.43 -0.04 0.89 0.43 1norA11 GLU 2 H -0.03 0.09 0.09 -0.55 8.60 8.20 1norA11 GLU 2 HA -0.04 0.41 0.80 -0.75 4.29 4.71 1norA11 GLU 2 HB2 -0.04 0.00 0.02 -0.04 2.09 2.03 1norA11 GLU 2 HB3 -0.08 -0.06 0.02 -0.04 1.99 1.83 1norA11 GLU 2 HG2 -0.07 -0.04 -0.17 -0.04 2.34 2.02 1norA11 GLU 2 HG3 -0.04 -0.01 -0.34 -0.04 2.34 1.91 1norA11 CYS 3 H -0.05 0.84 0.42 -0.55 8.50 9.17 1norA11 CYS 3 HA -0.11 -0.15 1.01 -0.75 4.58 4.58 1norA11 CYS 3 HB2 -0.01 0.09 0.00 -0.04 2.97 3.00 1norA11 CYS 3 HB3 -0.01 0.03 0.10 -0.04 2.97 3.05 1norA11 HIS 4 H -0.01 0.04 0.16 -0.55 8.41 8.05 1norA11 HIS 4 HA -0.02 0.24 0.77 -0.75 4.63 4.86 1norA11 HIS 4 HB2 -0.04 0.36 0.15 -0.04 3.26 3.70 1norA11 HIS 4 HB3 -0.04 0.00 0.09 -0.04 3.20 3.22 1norA11 HIS 4 HD2 -0.03 0.02 -0.33 -0.04 6.97 6.58 1norA11 HIS 4 HE1 -0.03 -0.03 -0.14 -0.04 7.75 7.51 1norA11 ASN 5 H 0.10 0.31 0.31 -0.55 8.53 8.71 1norA11 ASN 5 HA 0.02 0.21 0.82 -0.75 4.76 5.05 1norA11 ASN 5 HB2 0.01 -0.02 -0.08 -0.04 2.88 2.75 1norA11 ASN 5 HB3 0.01 0.01 -0.15 -0.04 2.79 2.62 1norA11 ASN 5 HD21 0.01 0.00 -0.60 -0.04 7.03 6.40 1norA11 ASN 5 HD22 0.02 -0.12 -0.58 -0.04 7.74 7.01 1norA11 GLN 6 H 0.05 -0.04 0.22 -0.55 8.47 8.15 1norA11 GLN 6 HA -0.00 -0.02 0.41 -0.75 4.36 3.99 1norA11 GLN 6 HB2 -0.04 -0.07 -0.09 -0.04 2.15 1.91 1norA11 GLN 6 HB3 -0.01 0.08 0.15 -0.04 2.02 2.20 1norA11 GLN 6 HG2 0.04 -0.27 0.30 -0.04 2.40 2.42 1norA11 GLN 6 HG3 -0.04 -0.05 0.00 -0.04 2.39 2.26 1norA11 GLN 6 HE21 -0.26 -0.11 0.02 -0.04 6.97 6.59 1norA11 GLN 6 HE22 -0.23 -0.00 -0.18 -0.04 7.69 7.23 1norA11 GLN 7 H -0.02 0.11 0.25 -0.55 8.47 8.26 1norA11 GLN 7 HA -0.04 0.18 0.67 -0.75 4.36 4.42 1norA11 GLN 7 HB2 -0.01 -0.08 0.10 -0.04 2.15 2.12 1norA11 GLN 7 HB3 -0.02 0.18 0.23 -0.04 2.02 2.38 1norA11 GLN 7 HG2 0.00 -0.21 0.13 -0.04 2.40 2.28 1norA11 GLN 7 HG3 -0.00 0.29 -0.61 -0.04 2.39 2.02 1norA11 GLN 7 HE21 0.01 0.42 0.07 -0.04 6.97 7.42 1norA11 GLN 7 HE22 0.02 -0.10 0.04 -0.04 7.69 7.60 1norA11 SER 8 H -0.08 0.30 -0.03 -0.55 8.46 8.10 1norA11 SER 8 HA -0.14 -0.16 0.57 -0.75 4.49 4.00 1norA11 SER 8 HB2 -0.06 0.16 -0.14 -0.04 3.95 3.86 1norA11 SER 8 HB3 -0.08 0.03 0.27 -0.04 3.93 4.11 1norA11 SER 9 H -0.06 0.21 0.35 -0.55 8.46 8.41 1norA11 SER 9 HA -0.08 0.20 0.70 -0.75 4.49 4.56 1norA11 SER 9 HB2 -0.05 0.00 0.21 -0.04 3.95 4.07 1norA11 SER 9 HB3 -0.07 0.03 -0.02 -0.04 3.93 3.83 1norA11 GLN 10 H -0.06 0.28 -0.10 -0.55 8.47 8.04 1norA11 GLN 10 HA -0.03 0.05 0.50 -0.75 4.36 4.12 1norA11 GLN 10 HB2 -0.03 -0.12 0.29 -0.04 2.15 2.24 1norA11 GLN 10 HB3 -0.02 0.10 0.17 -0.04 2.02 2.23 1norA11 GLN 10 HG2 -0.01 0.02 0.15 -0.04 2.40 2.52 1norA11 GLN 10 HG3 -0.02 -0.01 0.13 -0.04 2.39 2.45 1norA11 GLN 10 HE21 -0.01 -0.00 0.06 -0.04 6.97 6.98 1norA11 GLN 10 HE22 -0.00 0.01 0.05 -0.04 7.69 7.71 1norA11 PRO 11 HA -0.03 0.17 0.46 -0.51 4.44 4.53 1norA11 PRO 11 HB2 -0.00 0.06 -0.03 -0.04 2.28 2.26 1norA11 PRO 11 HB3 -0.01 0.03 0.10 -0.04 2.02 2.09 1norA11 PRO 11 HG2 -0.00 0.01 0.01 -0.04 2.03 2.00 1norA11 PRO 11 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 1norA11 PRO 11 HD2 -0.01 0.03 0.21 -0.04 3.68 3.87 1norA11 PRO 11 HD3 -0.02 0.13 0.24 -0.04 3.65 3.96 1norA11 PRO 12 HA 0.01 0.10 0.50 -0.51 4.44 4.54 1norA11 PRO 12 HB2 0.06 0.01 0.12 -0.04 2.28 2.42 1norA11 PRO 12 HB3 0.01 0.05 0.07 -0.04 2.02 2.10 1norA11 PRO 12 HG2 0.01 0.02 0.12 -0.04 2.03 2.14 1norA11 PRO 12 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 1norA11 PRO 12 HD2 -0.00 0.08 0.14 -0.04 3.68 3.86 1norA11 PRO 12 HD3 -0.02 0.15 0.19 -0.04 3.65 3.93 1norA11 THR 13 H 0.10 0.31 0.31 -0.55 8.28 8.46 1norA11 THR 13 HA 0.04 0.19 0.93 -0.75 4.39 4.79 1norA11 THR 13 HB 0.02 0.06 -0.00 -0.04 4.32 4.35 1norA11 THR 13 HG23 0.01 -0.00 -0.22 -0.04 1.22 0.97 1norA11 THR 14 H -0.00 0.21 0.17 -0.55 8.28 8.11 1norA11 THR 14 HA -0.06 0.29 0.90 -0.75 4.39 4.77 1norA11 THR 14 HB -0.09 -0.01 -0.13 -0.04 4.32 4.06 1norA11 THR 14 HG23 -0.28 -0.02 -0.45 -0.04 1.22 0.42 1norA11 LYS 15 H -0.06 0.63 0.32 -0.55 8.42 8.76 1norA11 LYS 15 HA -0.02 0.07 0.63 -0.75 4.32 4.25 1norA11 LYS 15 HB2 -0.00 0.00 -0.37 -0.04 1.87 1.46 1norA11 LYS 15 HB3 -0.01 0.03 -0.11 -0.04 1.79 1.66 1norA11 LYS 15 HG2 -0.01 -0.12 0.20 -0.04 1.46 1.50 1norA11 LYS 15 HG3 -0.00 -0.00 0.04 -0.04 1.46 1.46 1norA11 LYS 15 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 1norA11 LYS 15 HD3 0.00 0.23 -0.06 -0.04 1.68 1.81 1norA11 LYS 15 HE2 0.00 0.06 0.06 -0.04 2.99 3.07 1norA11 LYS 15 HE3 0.00 -0.04 0.05 -0.04 2.99 2.96 1norA11 THR 16 H -0.01 0.12 0.15 -0.55 8.28 8.00 1norA11 THR 16 HA -0.01 0.39 0.81 -0.75 4.39 4.82 1norA11 THR 16 HB -0.01 -0.07 0.13 -0.04 4.32 4.34 1norA11 THR 16 HG23 -0.00 0.04 -0.13 -0.04 1.22 1.09 1norA11 CYS 17 H -0.00 0.68 0.38 -0.55 8.50 9.00 1norA11 CYS 17 HA 0.01 0.08 0.87 -0.75 4.58 4.80 1norA11 CYS 17 HB2 0.01 0.10 0.17 -0.04 2.97 3.21 1norA11 CYS 17 HB3 0.02 -0.03 0.11 -0.04 2.97 3.03 1norA11 SER 18 H 0.01 0.18 0.24 -0.55 8.46 8.35 1norA11 SER 18 HA 0.01 0.21 0.91 -0.75 4.49 4.87 1norA11 SER 18 HB2 0.01 0.05 -0.09 -0.04 3.95 3.88 1norA11 SER 18 HB3 0.01 -0.01 0.03 -0.04 3.93 3.92 1norA11 GLY 19 H 0.01 0.21 0.06 -0.55 8.43 8.16 1norA11 GLY 19 HA2 0.01 0.02 0.38 -0.51 4.01 3.91 1norA11 GLY 19 HA3 0.01 0.15 0.61 -0.51 4.01 4.28 1norA11 GLU 20 H 0.02 0.29 -0.89 -0.55 8.60 7.47 1norA11 GLU 20 HA 0.02 0.14 0.87 -0.75 4.29 4.57 1norA11 GLU 20 HB2 0.03 0.03 -0.04 -0.04 2.09 2.07 1norA11 GLU 20 HB3 0.04 0.03 0.06 -0.04 1.99 2.07 1norA11 GLU 20 HG2 0.05 -0.02 -0.04 -0.04 2.34 2.29 1norA11 GLU 20 HG3 0.05 -0.05 -0.06 -0.04 2.34 2.24 1norA11 THR 21 H 0.02 0.18 0.05 -0.55 8.28 7.98 1norA11 THR 21 HA 0.02 0.25 0.76 -0.75 4.39 4.66 1norA11 THR 21 HB 0.01 0.03 0.18 -0.04 4.32 4.51 1norA11 THR 21 HG23 0.01 0.02 -0.15 -0.04 1.22 1.06 1norA11 ASN 22 H 0.04 0.20 -0.40 -0.55 8.53 7.82 1norA11 ASN 22 HA 0.04 0.18 0.77 -0.75 4.76 4.99 1norA11 ASN 22 HB2 0.05 -0.14 -0.11 -0.04 2.88 2.64 1norA11 ASN 22 HB3 0.06 0.16 0.03 -0.04 2.79 3.00 1norA11 ASN 22 HD21 0.03 -0.31 -0.51 -0.04 7.03 6.19 1norA11 ASN 22 HD22 0.02 0.05 -0.21 -0.04 7.74 7.57 1norA11 CYS 23 H 0.08 0.69 0.43 -0.55 8.50 9.15 1norA11 CYS 23 HA 0.15 -0.12 0.98 -0.75 4.58 4.84 1norA11 CYS 23 HB2 0.05 -0.09 -0.01 -0.04 2.97 2.88 1norA11 CYS 23 HB3 0.02 0.29 0.25 -0.04 2.97 3.48 1norA11 TYR 24 H 0.05 0.56 0.30 -0.55 8.29 8.64 1norA11 TYR 24 HA 0.08 0.11 1.05 -0.75 4.56 5.05 1norA11 TYR 24 HB2 0.08 0.05 0.05 -0.04 3.06 3.20 1norA11 TYR 24 HB3 0.05 0.14 -0.08 -0.04 2.98 3.05 1norA11 TYR 24 HD2 0.07 0.07 -0.59 -0.04 7.15 6.66 1norA11 TYR 24 HE2 0.06 0.12 -0.25 -0.04 6.85 6.73 1norA11 LYS 25 H 0.26 0.75 0.44 -0.55 8.42 9.31 1norA11 LYS 25 HA -0.02 0.21 1.07 -0.75 4.32 4.83 1norA11 LYS 25 HB2 0.19 0.07 0.02 -0.04 1.87 2.11 1norA11 LYS 25 HB3 0.05 -0.06 -0.04 -0.04 1.79 1.69 1norA11 LYS 25 HG2 0.11 -0.02 -0.06 -0.04 1.46 1.45 1norA11 LYS 25 HG3 0.30 0.01 0.19 -0.04 1.46 1.92 1norA11 LYS 25 HD2 0.18 -0.04 -0.06 -0.04 1.69 1.73 1norA11 LYS 25 HD3 -0.11 0.05 -0.08 -0.04 1.68 1.51 1norA11 LYS 25 HE2 -0.12 -0.03 0.02 -0.04 2.99 2.81 1norA11 LYS 25 HE3 -0.03 -0.31 0.20 -0.04 2.99 2.81 1norA11 LYS 26 H 0.27 0.93 0.44 -0.55 8.42 9.50 1norA11 LYS 26 HA 0.20 0.21 0.88 -0.75 4.32 4.86 1norA11 LYS 26 HB2 0.27 -0.01 -0.01 -0.04 1.87 2.07 1norA11 LYS 26 HB3 0.22 0.00 0.05 -0.04 1.79 2.02 1norA11 LYS 26 HG2 0.37 -0.03 -0.40 -0.04 1.46 1.37 1norA11 LYS 26 HG3 0.21 0.15 -0.08 -0.04 1.46 1.70 1norA11 LYS 26 HD2 0.28 -0.02 -0.20 -0.04 1.69 1.72 1norA11 LYS 26 HD3 0.36 -0.02 -0.16 -0.04 1.68 1.81 1norA11 LYS 26 HE2 0.20 0.05 -0.14 -0.04 2.99 3.06 1norA11 LYS 26 HE3 0.35 -0.02 -0.17 -0.04 2.99 3.11 1norA11 TRP 27 H -0.20 0.67 0.36 -0.55 7.97 8.25 1norA11 TRP 27 HA -0.05 0.11 0.72 -0.75 4.62 4.64 1norA11 TRP 27 HB2 -0.10 0.15 0.21 -0.04 3.23 3.45 1norA11 TRP 27 HB3 -0.04 -0.00 -0.03 -0.04 3.23 3.12 1norA11 TRP 27 HD1 0.00 -0.01 -0.13 -0.04 7.22 7.03 1norA11 TRP 27 HE1 0.02 -0.00 -0.05 -0.04 10.20 10.12 1norA11 TRP 27 HE3 0.05 -0.11 -0.47 -0.04 7.59 7.02 1norA11 TRP 27 HZ2 0.03 0.01 -0.07 -0.04 7.44 7.37 1norA11 TRP 27 HZ3 0.05 0.02 -0.32 -0.04 7.13 6.84 1norA11 TRP 27 HH2 0.04 0.02 -0.17 -0.04 7.19 7.03 1norA11 TRP 28 H -0.14 0.68 0.30 -0.55 7.97 8.26 1norA11 TRP 28 HA -0.06 0.04 0.72 -0.75 4.62 4.57 1norA11 TRP 28 HB2 -0.04 0.11 0.15 -0.04 3.23 3.41 1norA11 TRP 28 HB3 -0.07 0.04 -0.16 -0.04 3.23 3.00 1norA11 TRP 28 HD1 0.02 0.18 -0.31 -0.04 7.22 7.06 1norA11 TRP 28 HE1 0.02 -0.03 -0.09 -0.04 10.20 10.05 1norA11 TRP 28 HE3 0.01 0.00 -0.36 -0.04 7.59 7.20 1norA11 TRP 28 HZ2 0.02 -0.01 -0.05 -0.04 7.44 7.35 1norA11 TRP 28 HZ3 0.05 0.04 -0.21 -0.04 7.13 6.97 1norA11 TRP 28 HH2 0.03 0.02 -0.09 -0.04 7.19 7.11 1norA11 SER 29 H 0.18 0.15 0.22 -0.55 8.46 8.47 1norA11 SER 29 HA 0.02 -0.02 0.86 -0.75 4.49 4.60 1norA11 SER 29 HB2 0.08 0.18 0.20 -0.04 3.95 4.37 1norA11 SER 29 HB3 0.10 -0.05 0.16 -0.04 3.93 4.10 1norA11 ASP 30 H 0.06 0.46 0.11 -0.55 8.40 8.49 1norA11 ASP 30 HA 0.19 0.25 0.81 -0.75 4.63 5.12 1norA11 ASP 30 HB2 0.13 -0.09 0.14 -0.04 2.71 2.85 1norA11 ASP 30 HB3 0.13 0.07 -0.09 -0.04 2.70 2.77 1norA11 HIS 31 H 0.19 0.12 0.10 -0.55 8.41 8.27 1norA11 HIS 31 HA 0.04 0.10 0.39 -0.75 4.63 4.41 1norA11 HIS 31 HB2 0.04 -0.04 0.18 -0.04 3.26 3.40 1norA11 HIS 31 HB3 0.03 0.05 0.04 -0.04 3.20 3.28 1norA11 HIS 31 HD2 0.04 0.01 0.01 -0.04 6.97 6.98 1norA11 HIS 31 HE1 0.02 0.00 0.01 -0.04 7.75 7.73 1norA11 ARG 32 H 0.13 0.04 -0.12 -0.55 8.46 7.97 1norA11 ARG 32 HA 0.03 0.27 0.78 -0.75 4.34 4.66 1norA11 ARG 32 HB2 0.02 0.05 -0.05 -0.04 1.90 1.88 1norA11 ARG 32 HB3 0.05 -0.04 0.11 -0.04 1.80 1.88 1norA11 ARG 32 HG2 0.02 -0.03 0.15 -0.04 1.67 1.77 1norA11 ARG 32 HG3 0.01 0.04 0.05 -0.04 1.67 1.74 1norA11 ARG 32 HD2 0.00 0.03 0.03 -0.04 3.22 3.24 1norA11 ARG 32 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 1norA11 GLY 33 H 0.05 0.34 -0.21 -0.55 8.43 8.06 1norA11 GLY 33 HA2 0.00 0.17 0.45 -0.51 4.01 4.13 1norA11 GLY 33 HA3 0.00 0.03 0.28 -0.51 4.01 3.81 1norA11 THR 34 H -0.05 0.26 0.11 -0.55 8.28 8.05 1norA11 THR 34 HA -0.07 0.04 0.82 -0.75 4.39 4.43 1norA11 THR 34 HB -0.05 0.01 0.03 -0.04 4.32 4.27 1norA11 THR 34 HG23 -0.00 0.01 -0.17 -0.04 1.22 1.02 1norA11 ILE 35 H -0.38 0.60 0.29 -0.55 8.25 8.22 1norA11 ILE 35 HA -0.36 0.09 0.90 -0.75 4.18 4.05 1norA11 ILE 35 HB -2.10 0.13 0.18 -0.04 1.89 0.06 1norA11 ILE 35 HG12 -0.30 -0.11 -0.12 -0.04 1.49 0.91 1norA11 ILE 35 HG13 -0.21 0.01 -0.03 -0.04 1.21 0.94 1norA11 ILE 35 HG23 -1.08 -0.00 -0.06 -0.04 0.93 -0.25 1norA11 ILE 35 HD13 -0.16 0.03 -0.04 -0.04 0.88 0.68 1norA11 ILE 36 H -0.28 0.13 0.36 -0.55 8.25 7.91 1norA11 ILE 36 HA -0.02 0.22 1.09 -0.75 4.18 4.72 1norA11 ILE 36 HB -0.10 -0.11 0.24 -0.04 1.89 1.87 1norA11 ILE 36 HG12 -0.13 -0.16 -0.40 -0.04 1.49 0.75 1norA11 ILE 36 HG13 -0.12 0.24 -0.01 -0.04 1.21 1.27 1norA11 ILE 36 HG23 -0.07 0.03 -0.01 -0.04 0.93 0.84 1norA11 ILE 36 HD13 -0.06 0.05 -0.13 -0.04 0.88 0.70 1norA11 GLU 37 H 0.10 0.58 0.42 -0.55 8.60 9.16 1norA11 GLU 37 HA 0.02 0.01 0.73 -0.75 4.29 4.29 1norA11 GLU 37 HB2 0.13 0.01 -0.09 -0.04 2.09 2.11 1norA11 GLU 37 HB3 0.25 0.03 -0.04 -0.04 1.99 2.20 1norA11 GLU 37 HG2 0.20 -0.06 -0.07 -0.04 2.34 2.37 1norA11 GLU 37 HG3 0.08 0.04 -0.27 -0.04 2.34 2.15 1norA11 ARG 38 H -0.01 0.27 0.24 -0.55 8.46 8.40 1norA11 ARG 38 HA -0.17 0.11 0.96 -0.75 4.34 4.49 1norA11 ARG 38 HB2 -0.03 0.11 -0.11 -0.04 1.90 1.84 1norA11 ARG 38 HB3 -0.06 0.04 0.10 -0.04 1.80 1.84 1norA11 ARG 38 HG2 -0.03 0.19 -0.46 -0.04 1.67 1.33 1norA11 ARG 38 HG3 -0.01 -0.05 -0.06 -0.04 1.67 1.51 1norA11 ARG 38 HD2 -0.01 -0.16 -0.51 -0.04 3.22 2.49 1norA11 ARG 38 HD3 -0.04 0.22 -0.20 -0.04 3.22 3.16 1norA11 GLY 39 H -0.38 0.59 0.40 -0.55 8.43 8.50 1norA11 GLY 39 HA2 -0.08 0.10 0.48 -0.51 4.01 4.01 1norA11 GLY 39 HA3 -0.20 0.02 0.40 -0.51 4.01 3.72 1norA11 CYS 40 H 0.05 0.13 0.22 -0.55 8.50 8.35 1norA11 CYS 40 HA 0.09 0.11 1.06 -0.75 4.58 5.08 1norA11 CYS 40 HB2 0.06 -0.05 0.17 -0.04 2.97 3.11 1norA11 CYS 40 HB3 0.07 0.03 0.12 -0.04 2.97 3.15 1norA11 GLY 41 H 0.14 0.67 0.02 -0.55 8.43 8.72 1norA11 GLY 41 HA2 0.08 -0.02 0.17 -0.51 4.01 3.73 1norA11 GLY 41 HA3 0.11 0.15 0.68 -0.51 4.01 4.44 1norA11 CYS 42 H -0.05 0.13 -0.10 -0.55 8.50 7.93 1norA11 CYS 42 HA -0.12 0.17 0.52 -0.75 4.58 4.39 1norA11 CYS 42 HB2 0.04 0.05 -0.22 -0.04 2.97 2.80 1norA11 CYS 42 HB3 -0.01 -0.06 0.04 -0.04 2.97 2.89 1norA11 PRO 43 HA -0.18 0.09 0.41 -0.51 4.44 4.25 1norA11 PRO 43 HB2 -0.22 0.10 -0.04 -0.04 2.28 2.08 1norA11 PRO 43 HB3 -0.26 0.02 0.02 -0.04 2.02 1.75 1norA11 PRO 43 HG2 -0.74 0.07 -0.20 -0.04 2.03 1.12 1norA11 PRO 43 HG3 -1.28 0.06 -0.14 -0.04 2.03 0.63 1norA11 PRO 43 HD2 -0.95 0.12 -0.10 -0.04 3.68 2.71 1norA11 PRO 43 HD3 -1.56 0.13 -0.31 -0.04 3.65 1.87 1norA11 LYS 44 H -0.11 0.09 0.08 -0.55 8.42 7.93 1norA11 LYS 44 HA -0.06 0.10 0.64 -0.75 4.32 4.24 1norA11 LYS 44 HB2 -0.05 0.01 0.04 -0.04 1.87 1.82 1norA11 LYS 44 HB3 -0.06 -0.03 0.08 -0.04 1.79 1.75 1norA11 LYS 44 HG2 -0.05 0.11 -0.44 -0.04 1.46 1.05 1norA11 LYS 44 HG3 -0.04 -0.00 -0.03 -0.04 1.46 1.35 1norA11 LYS 44 HD2 -0.04 -0.04 -0.07 -0.04 1.69 1.50 1norA11 LYS 44 HD3 -0.04 0.03 -0.12 -0.04 1.68 1.51 1norA11 LYS 44 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1norA11 LYS 44 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1norA11 VAL 45 H -0.05 0.15 0.10 -0.55 8.24 7.89 1norA11 VAL 45 HA -0.05 0.06 0.53 -0.75 4.13 3.91 1norA11 VAL 45 HB -0.02 0.01 0.01 -0.04 2.12 2.08 1norA11 VAL 45 HG13 -0.03 -0.02 0.10 -0.04 0.97 0.98 1norA11 VAL 45 HG23 -0.06 0.03 -0.04 -0.04 0.95 0.84 1norA11 LYS 46 H -0.06 0.15 0.15 -0.55 8.42 8.11 1norA11 LYS 46 HA -0.05 0.13 0.63 -0.75 4.32 4.27 1norA11 LYS 46 HB2 -0.06 -0.02 0.05 -0.04 1.87 1.80 1norA11 LYS 46 HB3 -0.07 0.00 0.07 -0.04 1.79 1.76 1norA11 LYS 46 HG2 -0.09 -0.13 -0.32 -0.04 1.46 0.88 1norA11 LYS 46 HG3 -0.07 0.21 -0.11 -0.04 1.46 1.44 1norA11 LYS 46 HD2 -0.09 0.02 -0.03 -0.04 1.69 1.55 1norA11 LYS 46 HD3 -0.09 -0.03 -0.02 -0.04 1.68 1.50 1norA11 LYS 46 HE2 -0.15 -0.02 -0.06 -0.04 2.99 2.72 1norA11 LYS 46 HE3 -0.15 -0.04 -0.11 -0.04 2.99 2.65 1norA11 PRO 47 HA -0.05 0.10 0.56 -0.51 4.44 4.53 1norA11 PRO 47 HB2 -0.04 0.02 0.01 -0.04 2.28 2.23 1norA11 PRO 47 HB3 -0.03 0.04 0.10 -0.04 2.02 2.08 1norA11 PRO 47 HG2 -0.04 0.02 0.11 -0.04 2.03 2.08 1norA11 PRO 47 HG3 -0.03 0.04 0.10 -0.04 2.03 2.10 1norA11 PRO 47 HD2 -0.05 0.08 0.22 -0.04 3.68 3.88 1norA11 PRO 47 HD3 -0.04 0.18 0.24 -0.04 3.65 3.99 1norA11 GLY 48 H -0.06 0.18 0.14 -0.55 8.43 8.15 1norA11 GLY 48 HA2 -0.04 -0.01 0.37 -0.51 4.01 3.82 1norA11 GLY 48 HA3 -0.06 0.19 0.79 -0.51 4.01 4.43 1norA11 VAL 49 H -0.09 0.26 -0.43 -0.55 8.24 7.42 1norA11 VAL 49 HA -0.06 0.14 0.95 -0.75 4.13 4.40 1norA11 VAL 49 HB -0.11 0.01 -0.06 -0.04 2.12 1.92 1norA11 VAL 49 HG13 0.01 0.04 -0.10 -0.04 0.97 0.88 1norA11 VAL 49 HG23 -0.22 0.00 -0.19 -0.04 0.95 0.50 1norA11 ASN 50 H -0.29 0.45 0.37 -0.55 8.53 8.52 1norA11 ASN 50 HA -0.51 0.08 0.71 -0.75 4.76 4.29 1norA11 ASN 50 HB2 -2.37 0.07 0.25 -0.04 2.88 0.78 1norA11 ASN 50 HB3 -2.42 -0.02 0.03 -0.04 2.79 0.34 1norA11 ASN 50 HD21 -0.71 0.00 -0.16 -0.04 7.03 6.12 1norA11 ASN 50 HD22 -0.06 -0.04 0.01 -0.04 7.74 7.61 1norA11 LEU 51 H -0.38 0.24 0.24 -0.55 8.37 7.94 1norA11 LEU 51 HA -0.02 0.32 0.94 -0.75 4.35 4.83 1norA11 LEU 51 HB2 -0.05 0.02 -0.31 -0.04 1.64 1.26 1norA11 LEU 51 HB3 -0.03 -0.07 -0.02 -0.04 1.64 1.47 1norA11 LEU 51 HG 0.28 0.15 -0.04 -0.04 1.64 1.98 1norA11 LEU 51 HD13 0.02 -0.03 -0.27 -0.04 0.93 0.62 1norA11 LEU 51 HD23 0.12 -0.01 -0.30 -0.04 0.89 0.66 1norA11 ASN 52 H 0.30 0.82 0.38 -0.55 8.53 9.48 1norA11 ASN 52 HA 0.14 0.14 0.93 -0.75 4.76 5.21 1norA11 ASN 52 HB2 0.45 -0.02 -0.12 -0.04 2.88 3.15 1norA11 ASN 52 HB3 0.29 -0.04 0.03 -0.04 2.79 3.03 1norA11 ASN 52 HD21 0.22 -0.03 -0.03 -0.04 7.03 7.16 1norA11 ASN 52 HD22 0.12 -0.01 0.01 -0.04 7.74 7.82 1norA11 CYS 53 H 0.11 0.17 0.22 -0.55 8.50 8.45 1norA11 CYS 53 HA 0.17 0.23 1.13 -0.75 4.58 5.36 1norA11 CYS 53 HB2 0.06 -0.04 0.12 -0.04 2.97 3.07 1norA11 CYS 53 HB3 0.07 0.03 0.03 -0.04 2.97 3.06 1norA11 CYS 54 H 0.11 0.75 0.47 -0.55 8.50 9.29 1norA11 CYS 54 HA 0.06 0.08 0.62 -0.75 4.58 4.58 1norA11 CYS 54 HB2 0.05 -0.22 0.12 -0.04 2.97 2.89 1norA11 CYS 54 HB3 0.06 0.13 0.01 -0.04 2.97 3.13 1norA11 ARG 55 H 0.04 0.15 0.18 -0.55 8.46 8.28 1norA11 ARG 55 HA 0.04 0.16 0.98 -0.75 4.34 4.76 1norA11 ARG 55 HB2 0.02 -0.02 0.10 -0.04 1.90 1.97 1norA11 ARG 55 HB3 0.02 0.15 0.27 -0.04 1.80 2.21 1norA11 ARG 55 HG2 0.04 0.06 -0.18 -0.04 1.67 1.54 1norA11 ARG 55 HG3 0.03 -0.06 -0.10 -0.04 1.67 1.51 1norA11 ARG 55 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 1norA11 ARG 55 HD3 0.02 0.05 0.01 -0.04 3.22 3.26 1norA11 THR 56 H 0.03 0.02 -0.02 -0.55 8.28 7.76 1norA11 THR 56 HA 0.01 0.18 0.85 -0.75 4.39 4.68 1norA11 THR 56 HB 0.01 0.14 0.00 -0.04 4.32 4.44 1norA11 THR 56 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.18 1norA11 ASP 57 H -0.00 0.12 0.14 -0.55 8.40 8.11 1norA11 ASP 57 HA -0.02 0.11 0.40 -0.75 4.63 4.36 1norA11 ASP 57 HB2 -0.02 -0.05 0.16 -0.04 2.71 2.77 1norA11 ASP 57 HB3 -0.05 0.05 -0.04 -0.04 2.70 2.62 1norA11 ARG 58 H -0.09 0.45 0.41 -0.55 8.46 8.68 1norA11 ARG 58 HA -0.17 -0.11 0.30 -0.75 4.34 3.61 1norA11 ARG 58 HB2 -0.09 0.07 -0.42 -0.04 1.90 1.43 1norA11 ARG 58 HB3 0.10 0.01 0.09 -0.04 1.80 1.95 1norA11 ARG 58 HG2 -1.92 -0.01 -0.13 -0.04 1.67 -0.44 1norA11 ARG 58 HG3 -0.40 0.05 -0.19 -0.04 1.67 1.08 1norA11 ARG 58 HD2 -0.06 0.02 -0.12 -0.04 3.22 3.01 1norA11 ARG 58 HD3 -0.28 -0.00 -0.17 -0.04 3.22 2.72 1norA11 CYS 59 H 0.02 0.27 -0.75 -0.55 8.50 7.49 1norA11 CYS 59 HA 0.04 0.09 0.32 -0.75 4.58 4.28 1norA11 CYS 59 HB2 0.04 -0.06 0.00 -0.04 2.97 2.91 1norA11 CYS 59 HB3 0.03 -0.05 -0.15 -0.04 2.97 2.76 1norA11 ASN 60 H 0.07 0.00 -0.35 -0.55 8.53 7.70 1norA11 ASN 60 HA 0.04 0.12 0.55 -0.75 4.76 4.72 1norA11 ASN 60 HB2 -0.02 0.09 -0.09 -0.04 2.88 2.82 1norA11 ASN 60 HB3 0.03 -0.02 -0.28 -0.04 2.79 2.47 1norA11 ASN 60 HD21 -0.09 0.41 0.28 -0.04 7.03 7.59 1norA11 ASN 60 HD22 -0.02 -0.04 0.02 -0.04 7.74 7.66 1norA11 ASN 61 H -0.04 0.29 -0.18 -0.55 8.53 8.05 1norA11 ASN 61 HA -0.19 0.21 0.52 -0.75 4.76 4.54 1norA11 ASN 61 HB2 -0.45 -0.01 -0.05 -0.04 2.88 2.33 1norA11 ASN 61 HB3 -0.10 0.10 -0.30 -0.04 2.79 2.45 1norA11 ASN 61 HD21 -0.13 -0.01 -0.03 -0.04 7.03 6.82 1norA11 ASN 61 HD22 -0.19 -0.02 -0.03 -0.04 7.74 7.46