============================================================================= 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. HIS 12 0.900 -0.747 8.601 10.794 -99.200 -91.000 TRP 38 1.040 1.806 7.636 22.887 -99.200 -91.000 TRP6 38 1.020 3.567 8.689 21.667 -99.200 -91.000 TRP 47 1.040 12.917 -2.358 20.049 -99.200 -91.000 TRP6 47 1.020 14.149 -3.827 18.617 -99.200 -91.000 PHE 53 1.000 5.106 11.717 15.219 -99.200 -91.000 TRP 55 1.040 7.778 10.795 10.994 -99.200 -91.000 TRP6 55 1.020 5.954 10.479 9.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3alcA7 GLY -1 HA2 0.00 -0.04 0.20 -0.51 4.01 3.66 3alcA7 GLY -1 HA3 0.00 -0.07 0.16 -0.51 4.01 3.59 3alcA7 SER 0 H -0.00 0.08 0.08 -0.55 8.46 8.07 3alcA7 SER 0 HA -0.00 0.05 0.52 -0.75 4.49 4.31 3alcA7 SER 0 HB2 -0.01 0.04 0.09 -0.04 3.95 4.03 3alcA7 SER 0 HB3 -0.00 -0.03 0.09 -0.04 3.93 3.95 3alcA7 MET 1 H -0.01 0.08 0.16 -0.55 8.47 8.15 3alcA7 MET 1 HA -0.01 0.17 0.73 -0.75 4.52 4.66 3alcA7 MET 1 HB2 -0.01 0.04 0.04 -0.04 2.15 2.17 3alcA7 MET 1 HB3 -0.02 -0.04 0.04 -0.04 2.03 1.96 3alcA7 MET 1 HG2 -0.02 0.13 -0.25 -0.04 2.63 2.46 3alcA7 MET 1 HG3 -0.01 -0.00 0.05 -0.04 2.56 2.56 3alcA7 MET 1 HE3 -0.04 -0.01 -0.10 -0.04 2.10 1.91 3alcA7 ALA 2 H -0.01 0.15 0.12 -0.55 8.40 8.11 3alcA7 ALA 2 HA -0.01 0.07 0.51 -0.75 4.34 4.15 3alcA7 ALA 2 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 3alcA7 ASP 3 H -0.01 0.29 0.21 -0.55 8.40 8.34 3alcA7 ASP 3 HA -0.02 0.06 0.60 -0.75 4.63 4.51 3alcA7 ASP 3 HB2 -0.04 0.09 -0.19 -0.04 2.71 2.53 3alcA7 ASP 3 HB3 -0.05 0.03 -0.06 -0.04 2.70 2.58 3alcA7 THR 4 H -0.01 0.27 0.19 -0.55 8.28 8.18 3alcA7 THR 4 HA 0.02 0.14 0.58 -0.75 4.39 4.38 3alcA7 THR 4 HB 0.01 0.12 -0.10 -0.04 4.32 4.32 3alcA7 THR 4 HG23 0.01 -0.02 -0.16 -0.04 1.22 1.00 3alcA7 ARG 5 H 0.08 0.35 0.16 -0.55 8.46 8.50 3alcA7 ARG 5 HA 0.04 0.10 0.59 -0.75 4.34 4.31 3alcA7 ARG 5 HB2 0.21 -0.03 -0.34 -0.04 1.90 1.70 3alcA7 ARG 5 HB3 0.18 0.17 -0.09 -0.04 1.80 2.02 3alcA7 ARG 5 HG2 0.03 -0.20 0.16 -0.04 1.67 1.62 3alcA7 ARG 5 HG3 0.05 0.10 0.17 -0.04 1.67 1.95 3alcA7 ARG 5 HD2 0.19 -0.04 -0.01 -0.04 3.22 3.32 3alcA7 ARG 5 HD3 0.04 -0.01 0.02 -0.04 3.22 3.24 3alcA7 ARG 6 H 0.01 0.12 0.13 -0.55 8.46 8.16 3alcA7 ARG 6 HA 0.01 0.09 0.39 -0.75 4.34 4.08 3alcA7 ARG 6 HB2 -0.02 -0.07 0.15 -0.04 1.90 1.93 3alcA7 ARG 6 HB3 -0.01 0.04 0.01 -0.04 1.80 1.80 3alcA7 ARG 6 HG2 -0.00 0.04 0.04 -0.04 1.67 1.70 3alcA7 ARG 6 HG3 -0.00 -0.05 0.09 -0.04 1.67 1.67 3alcA7 ARG 6 HD2 -0.02 -0.01 0.04 -0.04 3.22 3.19 3alcA7 ARG 6 HD3 -0.01 0.03 0.01 -0.04 3.22 3.21 3alcA7 ARG 7 H -0.03 -0.00 -0.08 -0.55 8.46 7.80 3alcA7 ARG 7 HA -0.01 0.06 0.52 -0.75 4.34 4.16 3alcA7 ARG 7 HB2 -0.06 -0.06 0.08 -0.04 1.90 1.81 3alcA7 ARG 7 HB3 0.00 0.12 -0.16 -0.04 1.80 1.73 3alcA7 ARG 7 HG2 0.27 0.02 0.01 -0.04 1.67 1.92 3alcA7 ARG 7 HG3 0.05 0.02 0.01 -0.04 1.67 1.71 3alcA7 ARG 7 HD2 -0.08 -0.04 0.00 -0.04 3.22 3.06 3alcA7 ARG 7 HD3 -0.03 0.00 -0.03 -0.04 3.22 3.13 3alcA7 GLN 8 H -0.03 0.10 0.17 -0.55 8.47 8.17 3alcA7 GLN 8 HA 0.02 0.16 0.48 -0.75 4.36 4.27 3alcA7 GLN 8 HB2 -0.01 0.08 0.11 -0.04 2.15 2.29 3alcA7 GLN 8 HB3 -0.04 -0.07 0.16 -0.04 2.02 2.03 3alcA7 GLN 8 HG2 0.02 -0.00 -0.02 -0.04 2.40 2.36 3alcA7 GLN 8 HG3 -0.00 0.02 -0.01 -0.04 2.39 2.36 3alcA7 GLN 8 HE21 0.02 -0.02 -0.32 -0.04 6.97 6.61 3alcA7 GLN 8 HE22 -0.04 -0.05 -0.17 -0.04 7.69 7.39 3alcA7 ASN 9 H -0.12 0.06 0.03 -0.55 8.53 7.95 3alcA7 ASN 9 HA -0.08 0.05 0.60 -0.75 4.76 4.58 3alcA7 ASN 9 HB2 -0.22 0.03 0.04 -0.04 2.88 2.69 3alcA7 ASN 9 HB3 -0.22 0.01 0.12 -0.04 2.79 2.65 3alcA7 ASN 9 HD21 -1.78 0.00 -0.08 -0.04 7.03 5.13 3alcA7 ASN 9 HD22 -0.52 -0.02 0.02 -0.04 7.74 7.19 3alcA7 HIS 10 H 0.08 0.14 0.21 -0.55 8.41 8.28 3alcA7 HIS 10 HA 0.22 0.15 0.64 -0.75 4.63 4.89 3alcA7 HIS 10 HB2 0.03 0.03 0.05 -0.04 3.26 3.33 3alcA7 HIS 10 HB3 0.08 -0.03 -0.07 -0.04 3.20 3.14 3alcA7 HIS 10 HD2 0.01 0.15 0.01 -0.04 6.97 7.10 3alcA7 HIS 10 HE1 0.01 -0.08 -0.11 -0.04 7.75 7.52 3alcA7 SER 11 H -0.04 -0.08 0.05 -0.55 8.46 7.84 3alcA7 SER 11 HA 0.12 -0.10 0.41 -0.75 4.49 4.17 3alcA7 SER 11 HB2 -0.16 -0.01 0.01 -0.04 3.95 3.74 3alcA7 SER 11 HB3 -0.02 -0.19 0.26 -0.04 3.93 3.94 3alcA7 CYS 12 H 0.26 -0.09 0.22 -0.55 8.50 8.34 3alcA7 CYS 12 HA 0.86 0.19 0.46 -0.75 4.58 5.33 3alcA7 CYS 12 HB2 0.34 -0.02 0.30 -0.04 2.97 3.55 3alcA7 CYS 12 HB3 0.41 -0.01 0.22 -0.04 2.97 3.55 3alcA7 ASP 13 H 0.43 0.58 0.45 -0.55 8.40 9.32 3alcA7 ASP 13 HA 0.00 0.03 0.42 -0.75 4.63 4.33 3alcA7 ASP 13 HB2 0.21 0.02 0.34 -0.04 2.71 3.23 3alcA7 ASP 13 HB3 0.09 0.10 0.03 -0.04 2.70 2.88 3alcA7 PRO 14 HA -0.06 0.15 0.40 -0.51 4.44 4.42 3alcA7 PRO 14 HB2 -0.11 0.06 -0.09 -0.04 2.28 2.11 3alcA7 PRO 14 HB3 -0.03 0.10 0.08 -0.04 2.02 2.13 3alcA7 PRO 14 HG2 0.00 -0.11 -0.04 -0.04 2.03 1.84 3alcA7 PRO 14 HG3 0.02 -0.05 -0.03 -0.04 2.03 1.92 3alcA7 PRO 14 HD2 0.10 -0.13 -0.14 -0.04 3.68 3.48 3alcA7 PRO 14 HD3 0.07 0.29 0.23 -0.04 3.65 4.20 3alcA7 CYS 15 H -0.07 0.12 -0.25 -0.55 8.50 7.76 3alcA7 CYS 15 HA -0.17 0.13 0.49 -0.75 4.58 4.27 3alcA7 CYS 15 HB2 -0.06 -0.03 0.06 -0.04 2.97 2.89 3alcA7 CYS 15 HB3 -0.08 0.16 -0.11 -0.04 2.97 2.90 3alcA7 ARG 16 H -0.22 0.53 -0.12 -0.55 8.46 8.10 3alcA7 ARG 16 HA -0.25 0.02 0.30 -0.75 4.34 3.65 3alcA7 ARG 16 HB2 -0.56 -0.02 -0.02 -0.04 1.90 1.26 3alcA7 ARG 16 HB3 -0.68 0.16 -0.04 -0.04 1.80 1.19 3alcA7 ARG 16 HG2 -0.34 0.12 0.04 -0.04 1.67 1.46 3alcA7 ARG 16 HG3 -0.31 0.03 -0.11 -0.04 1.67 1.24 3alcA7 ARG 16 HD2 -1.88 0.21 -0.19 -0.04 3.22 1.32 3alcA7 ARG 16 HD3 -0.52 -0.20 -0.01 -0.04 3.22 2.45 3alcA7 LYS 17 H -0.17 0.29 -0.47 -0.55 8.42 7.52 3alcA7 LYS 17 HA -0.11 0.06 0.43 -0.75 4.32 3.95 3alcA7 LYS 17 HB2 -0.09 0.07 0.10 -0.04 1.87 1.91 3alcA7 LYS 17 HB3 -0.07 -0.01 0.01 -0.04 1.79 1.69 3alcA7 LYS 17 HG2 -0.05 -0.03 0.02 -0.04 1.46 1.36 3alcA7 LYS 17 HG3 -0.11 0.05 0.09 -0.04 1.46 1.46 3alcA7 LYS 17 HD2 -0.04 -0.04 -0.08 -0.04 1.69 1.49 3alcA7 LYS 17 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.58 3alcA7 LYS 17 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 3alcA7 LYS 17 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 3alcA7 GLY 18 H -0.14 0.25 -0.20 -0.55 8.43 7.80 3alcA7 GLY 18 HA2 -0.10 0.12 0.58 -0.51 4.01 4.10 3alcA7 GLY 18 HA3 -0.15 -0.04 0.35 -0.51 4.01 3.65 3alcA7 LYS 19 H -0.12 0.26 -0.84 -0.55 8.42 7.16 3alcA7 LYS 19 HA -0.10 0.01 0.23 -0.75 4.32 3.70 3alcA7 LYS 19 HB2 -0.06 0.20 0.06 -0.04 1.87 2.03 3alcA7 LYS 19 HB3 -0.06 -0.09 0.17 -0.04 1.79 1.77 3alcA7 LYS 19 HG2 -0.07 0.01 -0.01 -0.04 1.46 1.35 3alcA7 LYS 19 HG3 -0.07 0.06 -0.33 -0.04 1.46 1.08 3alcA7 LYS 19 HD2 -0.04 -0.05 -0.00 -0.04 1.69 1.55 3alcA7 LYS 19 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.56 3alcA7 LYS 19 HE2 -0.04 0.02 -0.08 -0.04 2.99 2.85 3alcA7 LYS 19 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 3alcA7 ARG 20 H -0.12 0.76 -0.22 -0.55 8.46 8.32 3alcA7 ARG 20 HA -0.05 0.20 0.86 -0.75 4.34 4.59 3alcA7 ARG 20 HB2 -0.12 -0.25 0.01 -0.04 1.90 1.50 3alcA7 ARG 20 HB3 -0.07 -0.03 -0.07 -0.04 1.80 1.59 3alcA7 ARG 20 HG2 -0.10 0.15 -0.24 -0.04 1.67 1.44 3alcA7 ARG 20 HG3 -0.16 0.07 -0.35 -0.04 1.67 1.20 3alcA7 ARG 20 HD2 -0.33 -0.17 -0.08 -0.04 3.22 2.60 3alcA7 ARG 20 HD3 -0.19 -0.01 -0.06 -0.04 3.22 2.92 3alcA7 ARG 21 H -0.02 0.27 0.10 -0.55 8.46 8.25 3alcA7 ARG 21 HA -0.02 0.04 0.86 -0.75 4.34 4.46 3alcA7 ARG 21 HB2 0.01 0.03 0.11 -0.04 1.90 2.01 3alcA7 ARG 21 HB3 0.01 0.04 0.04 -0.04 1.80 1.86 3alcA7 ARG 21 HG2 -0.04 -0.01 -0.16 -0.04 1.67 1.41 3alcA7 ARG 21 HG3 -0.03 0.04 -0.11 -0.04 1.67 1.52 3alcA7 ARG 21 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.19 3alcA7 ARG 21 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 3alcA7 CYS 22 H 0.05 0.11 0.16 -0.55 8.50 8.27 3alcA7 CYS 22 HA 0.09 0.31 0.98 -0.75 4.58 5.20 3alcA7 CYS 22 HB2 0.22 -0.28 0.25 -0.04 2.97 3.11 3alcA7 CYS 22 HB3 0.11 0.01 0.05 -0.04 2.97 3.10 3alcA7 ASP 23 H 0.20 -0.04 0.20 -0.55 8.40 8.22 3alcA7 ASP 23 HA 0.07 0.20 0.39 -0.75 4.63 4.54 3alcA7 ASP 23 HB2 0.54 -0.08 0.06 -0.04 2.71 3.19 3alcA7 ASP 23 HB3 0.18 0.13 0.06 -0.04 2.70 3.03 3alcA7 ALA 24 H 0.31 -0.20 -0.11 -0.55 8.40 7.86 3alcA7 ALA 24 HA -0.96 0.05 0.25 -0.75 4.34 2.92 3alcA7 ALA 24 HB3 0.34 -0.06 0.07 -0.04 1.41 1.72 3alcA7 PRO 25 HA -0.04 0.21 0.45 -0.51 4.44 4.54 3alcA7 PRO 25 HB2 -0.13 -0.19 0.15 -0.04 2.28 2.07 3alcA7 PRO 25 HB3 -0.17 0.18 0.10 -0.04 2.02 2.09 3alcA7 PRO 25 HG2 -0.23 -0.11 -0.24 -0.04 2.03 1.41 3alcA7 PRO 25 HG3 -0.27 0.14 -0.01 -0.04 2.03 1.84 3alcA7 PRO 25 HD2 -0.75 -0.07 -0.08 -0.04 3.68 2.74 3alcA7 PRO 25 HD3 -0.66 0.23 0.02 -0.04 3.65 3.21 3alcA7 GLU 26 H -0.05 0.23 0.10 -0.55 8.60 8.32 3alcA7 GLU 26 HA 0.20 0.17 0.50 -0.75 4.29 4.41 3alcA7 GLU 26 HB2 0.10 0.02 0.13 -0.04 2.09 2.30 3alcA7 GLU 26 HB3 0.30 0.06 0.07 -0.04 1.99 2.38 3alcA7 GLU 26 HG2 -0.01 -0.09 -0.00 -0.04 2.34 2.20 3alcA7 GLU 26 HG3 0.03 -0.00 -0.34 -0.04 2.34 1.99 3alcA7 ASN 27 H 0.01 0.05 -0.58 -0.55 8.53 7.46 3alcA7 ASN 27 HA 0.06 0.21 0.85 -0.75 4.76 5.13 3alcA7 ASN 27 HB2 -0.05 0.04 0.01 -0.04 2.88 2.85 3alcA7 ASN 27 HB3 -0.04 -0.07 0.13 -0.04 2.79 2.77 3alcA7 ASN 27 HD21 0.02 -0.16 0.09 -0.04 7.03 6.94 3alcA7 ASN 27 HD22 0.01 0.08 -0.00 -0.04 7.74 7.78 3alcA7 ARG 28 H 0.15 0.37 -0.29 -0.55 8.46 8.14 3alcA7 ARG 28 HA -0.79 0.09 0.35 -0.75 4.34 3.24 3alcA7 ARG 28 HB2 -0.86 -0.07 -0.01 -0.04 1.90 0.92 3alcA7 ARG 28 HB3 -1.05 0.17 -0.00 -0.04 1.80 0.88 3alcA7 ARG 28 HG2 -0.33 0.02 -0.37 -0.04 1.67 0.94 3alcA7 ARG 28 HG3 0.22 0.06 -0.28 -0.04 1.67 1.63 3alcA7 ARG 28 HD2 -0.71 -0.08 -0.19 -0.04 3.22 2.20 3alcA7 ARG 28 HD3 -3.23 0.05 -0.13 -0.04 3.22 -0.13 3alcA7 ASN 29 H -0.07 0.12 -0.21 -0.55 8.53 7.83 3alcA7 ASN 29 HA 0.05 0.18 0.47 -0.75 4.76 4.70 3alcA7 ASN 29 HB2 0.01 -0.02 0.08 -0.04 2.88 2.91 3alcA7 ASN 29 HB3 0.02 0.11 0.00 -0.04 2.79 2.88 3alcA7 ASN 29 HD21 0.01 0.07 0.01 -0.04 7.03 7.09 3alcA7 ASN 29 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 3alcA7 GLU 30 H -0.00 0.00 -0.27 -0.55 8.60 7.79 3alcA7 GLU 30 HA 0.02 0.12 0.36 -0.75 4.29 4.03 3alcA7 GLU 30 HB2 -0.00 -0.10 0.10 -0.04 2.09 2.05 3alcA7 GLU 30 HB3 -0.02 0.09 -0.05 -0.04 1.99 1.97 3alcA7 GLU 30 HG2 0.01 0.03 0.08 -0.04 2.34 2.41 3alcA7 GLU 30 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 3alcA7 ALA 31 H -0.04 0.05 -0.91 -0.55 8.40 6.97 3alcA7 ALA 31 HA 0.01 0.07 0.46 -0.75 4.34 4.13 3alcA7 ALA 31 HB3 -0.27 0.07 0.05 -0.04 1.41 1.22 3alcA7 ASN 32 H 0.21 0.34 -0.28 -0.55 8.53 8.26 3alcA7 ASN 32 HA 0.21 0.45 0.07 -0.75 4.76 4.73 3alcA7 ASN 32 HB2 0.11 0.17 0.18 -0.04 2.88 3.30 3alcA7 ASN 32 HB3 0.08 0.01 -0.04 -0.04 2.79 2.79 3alcA7 ASN 32 HD21 0.43 0.50 0.14 -0.04 7.03 8.06 3alcA7 ASN 32 HD22 0.34 0.02 -0.06 -0.04 7.74 8.00 3alcA7 GLU 33 H 0.08 0.21 -0.43 -0.55 8.60 7.91 3alcA7 GLU 33 HA 0.04 0.06 0.36 -0.75 4.29 4.00 3alcA7 GLU 33 HB2 0.03 0.14 0.08 -0.04 2.09 2.30 3alcA7 GLU 33 HB3 0.03 -0.01 0.01 -0.04 1.99 1.97 3alcA7 GLU 33 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.31 3alcA7 GLU 33 HG3 0.04 0.11 0.04 -0.04 2.34 2.49 3alcA7 ASN 34 H 0.07 0.24 -0.29 -0.55 8.53 8.00 3alcA7 ASN 34 HA 0.04 0.04 0.46 -0.75 4.76 4.54 3alcA7 ASN 34 HB2 0.06 0.01 0.23 -0.04 2.88 3.14 3alcA7 ASN 34 HB3 0.05 -0.05 0.01 -0.04 2.79 2.76 3alcA7 ASN 34 HD21 0.02 0.49 0.12 -0.04 7.03 7.62 3alcA7 ASN 34 HD22 0.01 -0.09 0.00 -0.04 7.74 7.62 3alcA7 GLY 35 H 0.12 0.45 -0.18 -0.55 8.43 8.28 3alcA7 GLY 35 HA2 0.06 0.06 0.29 -0.51 4.01 3.90 3alcA7 GLY 35 HA3 0.07 0.02 0.56 -0.51 4.01 4.16 3alcA7 TRP 36 H 0.27 0.22 0.10 -0.55 7.97 8.02 3alcA7 TRP 36 HA 0.00 0.02 0.31 -0.75 4.62 4.20 3alcA7 TRP 36 HB2 0.00 0.04 0.03 -0.04 3.23 3.27 3alcA7 TRP 36 HB3 -0.01 -0.13 -0.49 -0.04 3.23 2.56 3alcA7 TRP 36 HD1 0.01 0.10 -0.03 -0.04 7.22 7.25 3alcA7 TRP 36 HE1 0.03 -0.14 -0.12 -0.04 10.20 9.93 3alcA7 TRP 36 HE3 -0.04 0.18 -0.27 -0.04 7.59 7.42 3alcA7 TRP 36 HZ2 0.03 -0.24 -0.14 -0.04 7.44 7.04 3alcA7 TRP 36 HZ3 -0.15 0.09 -0.19 -0.04 7.13 6.83 3alcA7 TRP 36 HH2 -0.09 -0.07 -0.04 -0.04 7.19 6.95 3alcA7 VAL 37 H -1.55 -0.05 0.08 -0.55 8.24 6.16 3alcA7 VAL 37 HA -0.15 0.12 0.51 -0.75 4.13 3.85 3alcA7 VAL 37 HB -0.15 0.29 -0.02 -0.04 2.12 2.20 3alcA7 VAL 37 HG13 -0.35 -0.02 -0.05 -0.04 0.97 0.50 3alcA7 VAL 37 HG23 -0.20 -0.02 -0.11 -0.04 0.95 0.59 3alcA7 SER 38 H -1.40 0.26 0.24 -0.55 8.46 7.01 3alcA7 SER 38 HA -1.05 0.06 0.63 -0.75 4.49 3.38 3alcA7 SER 38 HB2 -0.24 -0.07 0.02 -0.04 3.95 3.63 3alcA7 SER 38 HB3 -0.29 0.12 0.07 -0.04 3.93 3.79 3alcA7 CYS 39 H 0.01 0.09 0.20 -0.55 8.50 8.25 3alcA7 CYS 39 HA 0.38 0.18 0.63 -0.75 4.58 5.01 3alcA7 CYS 39 HB2 0.27 -0.08 0.25 -0.04 2.97 3.38 3alcA7 CYS 39 HB3 0.51 0.07 0.22 -0.04 2.97 3.72 3alcA7 SER 40 H 0.16 0.12 0.24 -0.55 8.46 8.43 3alcA7 SER 40 HA 0.04 0.18 0.36 -0.75 4.49 4.32 3alcA7 SER 40 HB2 0.09 0.12 0.03 -0.04 3.95 4.16 3alcA7 SER 40 HB3 0.08 0.10 0.15 -0.04 3.93 4.23 3alcA7 ASN 41 H 0.11 -0.05 -0.30 -0.55 8.53 7.74 3alcA7 ASN 41 HA 0.27 0.20 0.36 -0.75 4.76 4.83 3alcA7 ASN 41 HB2 0.02 -0.20 0.04 -0.04 2.88 2.69 3alcA7 ASN 41 HB3 -0.16 0.11 -0.10 -0.04 2.79 2.60 3alcA7 ASN 41 HD21 0.05 0.10 -0.06 -0.04 7.03 7.08 3alcA7 ASN 41 HD22 0.11 0.05 -0.03 -0.04 7.74 7.83 3alcA7 CYS 42 H 0.06 -0.02 -0.15 -0.55 8.50 7.84 3alcA7 CYS 42 HA 0.07 -0.02 0.32 -0.75 4.58 4.19 3alcA7 CYS 42 HB2 -0.01 0.04 0.12 -0.04 2.97 3.08 3alcA7 CYS 42 HB3 -0.01 0.12 -0.11 -0.04 2.97 2.94 3alcA7 LYS 43 H 0.02 0.42 -0.28 -0.55 8.42 8.02 3alcA7 LYS 43 HA -0.01 0.06 0.36 -0.75 4.32 3.99 3alcA7 LYS 43 HB2 0.00 0.02 0.04 -0.04 1.87 1.89 3alcA7 LYS 43 HB3 -0.02 0.06 -0.03 -0.04 1.79 1.75 3alcA7 LYS 43 HG2 -0.10 0.03 -0.05 -0.04 1.46 1.30 3alcA7 LYS 43 HG3 -0.12 -0.06 -0.15 -0.04 1.46 1.09 3alcA7 LYS 43 HD2 -0.08 -0.05 -0.12 -0.04 1.69 1.39 3alcA7 LYS 43 HD3 -0.09 0.05 -0.05 -0.04 1.68 1.56 3alcA7 LYS 43 HE2 -0.24 0.01 -0.04 -0.04 2.99 2.68 3alcA7 LYS 43 HE3 -0.38 0.11 -0.03 -0.04 2.99 2.65 3alcA7 ARG 44 H 0.15 0.47 -0.22 -0.55 8.46 8.31 3alcA7 ARG 44 HA 0.01 0.05 0.46 -0.75 4.34 4.11 3alcA7 ARG 44 HB2 0.10 -0.06 0.10 -0.04 1.90 2.00 3alcA7 ARG 44 HB3 0.41 0.01 0.27 -0.04 1.80 2.44 3alcA7 ARG 44 HG2 -0.72 0.04 -0.39 -0.04 1.67 0.56 3alcA7 ARG 44 HG3 -0.24 0.00 -0.05 -0.04 1.67 1.33 3alcA7 ARG 44 HD2 0.53 -0.08 -0.04 -0.04 3.22 3.59 3alcA7 ARG 44 HD3 -0.21 0.01 -0.06 -0.04 3.22 2.92 3alcA7 TRP 45 H 0.58 0.65 0.06 -0.55 7.97 8.72 3alcA7 TRP 45 HA -0.00 0.15 0.62 -0.75 4.62 4.63 3alcA7 TRP 45 HB2 0.00 -0.11 -0.11 -0.04 3.23 2.97 3alcA7 TRP 45 HB3 0.00 0.02 0.02 -0.04 3.23 3.23 3alcA7 TRP 45 HD1 0.00 0.21 0.16 -0.04 7.22 7.55 3alcA7 TRP 45 HE1 0.01 -0.04 -0.04 -0.04 10.20 10.09 3alcA7 TRP 45 HE3 0.00 0.02 -0.02 -0.04 7.59 7.56 3alcA7 TRP 45 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.36 3alcA7 TRP 45 HZ3 -0.00 0.01 -0.02 -0.04 7.13 7.08 3alcA7 TRP 45 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 3alcA7 ASN 46 H 0.16 0.19 -0.46 -0.55 8.53 7.88 3alcA7 ASN 46 HA 0.05 0.02 0.35 -0.75 4.76 4.43 3alcA7 ASN 46 HB2 0.06 0.18 -0.20 -0.04 2.88 2.89 3alcA7 ASN 46 HB3 0.04 -0.06 0.19 -0.04 2.79 2.92 3alcA7 ASN 46 HD21 0.03 -0.03 -0.49 -0.04 7.03 6.50 3alcA7 ASN 46 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.66 3alcA7 LYS 47 H 0.08 0.12 0.05 -0.55 8.42 8.12 3alcA7 LYS 47 HA 0.06 0.30 0.71 -0.75 4.32 4.64 3alcA7 LYS 47 HB2 0.02 -0.26 0.10 -0.04 1.87 1.69 3alcA7 LYS 47 HB3 0.01 0.06 0.06 -0.04 1.79 1.87 3alcA7 LYS 47 HG2 0.12 0.21 -0.30 -0.04 1.46 1.44 3alcA7 LYS 47 HG3 0.17 -0.01 -0.32 -0.04 1.46 1.26 3alcA7 LYS 47 HD2 -0.31 0.08 -0.23 -0.04 1.69 1.18 3alcA7 LYS 47 HD3 -0.10 -0.24 -0.31 -0.04 1.68 1.00 3alcA7 LYS 47 HE2 -0.12 -0.07 -0.08 -0.04 2.99 2.69 3alcA7 LYS 47 HE3 -0.20 0.13 -0.10 -0.04 2.99 2.77 3alcA7 ASP 48 H 0.03 0.05 -0.00 -0.55 8.40 7.93 3alcA7 ASP 48 HA 0.02 0.18 0.60 -0.75 4.63 4.67 3alcA7 ASP 48 HB2 0.03 0.22 -0.19 -0.04 2.71 2.72 3alcA7 ASP 48 HB3 0.04 -0.07 0.09 -0.04 2.70 2.71 3alcA7 CYS 49 H 0.01 0.25 0.07 -0.55 8.50 8.27 3alcA7 CYS 49 HA 0.11 -0.07 0.63 -0.75 4.58 4.49 3alcA7 CYS 49 HB2 -0.05 0.02 0.26 -0.04 2.97 3.15 3alcA7 CYS 49 HB3 -0.01 0.22 0.27 -0.04 2.97 3.41 3alcA7 THR 50 H 0.18 0.17 0.45 -0.55 8.28 8.53 3alcA7 THR 50 HA 0.06 0.22 0.75 -0.75 4.39 4.67 3alcA7 THR 50 HB 0.08 0.19 -0.16 -0.04 4.32 4.39 3alcA7 THR 50 HG23 0.15 0.04 0.02 -0.04 1.22 1.39 3alcA7 PHE 51 H 0.20 0.31 0.11 -0.55 8.34 8.41 3alcA7 PHE 51 HA 0.33 0.19 0.97 -0.75 4.62 5.35 3alcA7 PHE 51 HB2 -0.00 0.05 0.15 -0.04 3.15 3.31 3alcA7 PHE 51 HB3 -0.24 0.02 0.26 -0.04 3.06 3.05 3alcA7 PHE 51 HD2 0.23 0.05 -0.05 -0.04 7.28 7.47 3alcA7 PHE 51 HE2 0.18 -0.15 -0.12 -0.04 7.38 7.26 3alcA7 PHE 51 HZ 0.11 0.25 -0.16 -0.04 7.32 7.48 3alcA7 ASN 52 H 0.31 0.20 -0.40 -0.55 8.53 8.09 3alcA7 ASN 52 HA 0.08 0.13 0.44 -0.75 4.76 4.65 3alcA7 ASN 52 HB2 0.18 -0.03 0.09 -0.04 2.88 3.09 3alcA7 ASN 52 HB3 0.12 0.11 -0.04 -0.04 2.79 2.94 3alcA7 ASN 52 HD21 0.07 0.05 -0.01 -0.04 7.03 7.10 3alcA7 ASN 52 HD22 0.06 0.06 -0.00 -0.04 7.74 7.82 3alcA7 TRP 53 H 0.51 0.06 -0.17 -0.55 7.97 7.82 3alcA7 TRP 53 HA -0.01 0.15 0.37 -0.75 4.62 4.38 3alcA7 TRP 53 HB2 -0.05 0.11 0.00 -0.04 3.23 3.25 3alcA7 TRP 53 HB3 -0.01 0.00 0.09 -0.04 3.23 3.27 3alcA7 TRP 53 HD1 0.11 -0.17 0.18 -0.04 7.22 7.29 3alcA7 TRP 53 HE1 -0.64 -0.00 -0.01 -0.04 10.20 9.50 3alcA7 TRP 53 HE3 -0.11 -0.01 -0.17 -0.04 7.59 7.26 3alcA7 TRP 53 HZ2 -0.57 0.05 -0.06 -0.04 7.44 6.82 3alcA7 TRP 53 HZ3 -0.18 -0.06 -0.05 -0.04 7.13 6.80 3alcA7 TRP 53 HH2 -0.37 0.08 0.01 -0.04 7.19 6.87 3alcA7 LEU 54 H -0.92 -0.02 -0.44 -0.55 8.37 6.44 3alcA7 LEU 54 HA -0.80 0.10 0.41 -0.75 4.35 3.30 3alcA7 LEU 54 HB2 -0.49 0.24 0.20 -0.04 1.64 1.55 3alcA7 LEU 54 HB3 -0.60 0.01 0.08 -0.04 1.64 1.09 3alcA7 LEU 54 HG -3.26 -0.16 0.05 -0.04 1.64 -1.78 3alcA7 LEU 54 HD13 -1.20 0.02 0.06 -0.04 0.93 -0.23 3alcA7 LEU 54 HD23 -2.47 0.03 -0.03 -0.04 0.89 -1.62 3alcA7 SER 55 H -0.15 0.27 -0.17 -0.55 8.46 7.86 3alcA7 SER 55 HA -0.08 0.06 0.54 -0.75 4.49 4.25 3alcA7 SER 55 HB2 -0.00 0.07 0.21 -0.04 3.95 4.19 3alcA7 SER 55 HB3 -0.01 0.01 0.07 -0.04 3.93 3.95 3alcA7 SER 56 H -0.02 0.70 -0.05 -0.55 8.46 8.55 3alcA7 SER 56 HA -0.00 -0.04 0.50 -0.75 4.49 4.19 3alcA7 SER 56 HB2 0.02 -0.01 0.15 -0.04 3.95 4.08 3alcA7 SER 56 HB3 0.03 -0.04 0.10 -0.04 3.93 3.99 3alcA7 GLN 57 H -0.08 0.16 -0.89 -0.55 8.47 7.11 3alcA7 GLN 57 HA -0.02 0.12 0.59 -0.75 4.36 4.29 3alcA7 GLN 57 HB2 -0.12 -0.08 0.17 -0.04 2.15 2.08 3alcA7 GLN 57 HB3 -0.06 -0.01 0.03 -0.04 2.02 1.93 3alcA7 GLN 57 HG2 -0.03 0.03 0.01 -0.04 2.40 2.36 3alcA7 GLN 57 HG3 -0.19 -0.04 0.14 -0.04 2.39 2.27 3alcA7 GLN 57 HE21 -0.32 -0.07 0.02 -0.04 6.97 6.56 3alcA7 GLN 57 HE22 -0.20 0.03 0.06 -0.04 7.69 7.54 3alcA7 ARG 58 H -0.07 0.13 0.08 -0.55 8.46 8.04 3alcA7 ARG 58 HA -0.03 0.19 0.53 -0.75 4.34 4.28 3alcA7 ARG 58 HB2 -0.05 -0.05 0.11 -0.04 1.90 1.87 3alcA7 ARG 58 HB3 -0.04 0.01 0.01 -0.04 1.80 1.74 3alcA7 ARG 58 HG2 -0.05 0.05 -0.10 -0.04 1.67 1.53 3alcA7 ARG 58 HG3 -0.08 -0.02 0.05 -0.04 1.67 1.57 3alcA7 ARG 58 HD2 -0.05 -0.03 -0.00 -0.04 3.22 3.09 3alcA7 ARG 58 HD3 -0.05 -0.02 0.01 -0.04 3.22 3.12 3alcA7 SER 59 H -0.04 0.09 0.04 -0.55 8.46 8.00 3alcA7 SER 59 HA -0.02 0.06 0.48 -0.75 4.49 4.26 3alcA7 SER 59 HB2 -0.02 0.11 0.22 -0.04 3.95 4.21 3alcA7 SER 59 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.87 3alcA7 LYS 60 H -0.02 0.12 -0.01 -0.55 8.42 7.96 3alcA7 LYS 60 HA -0.00 0.04 0.45 -0.75 4.32 4.05 3alcA7 LYS 60 HB2 0.00 0.04 0.27 -0.04 1.87 2.14 3alcA7 LYS 60 HB3 0.01 -0.01 0.04 -0.04 1.79 1.78 3alcA7 LYS 60 HG2 0.00 0.02 -0.03 -0.04 1.46 1.41 3alcA7 LYS 60 HG3 -0.00 -0.00 -0.03 -0.04 1.46 1.38 3alcA7 LYS 60 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 3alcA7 LYS 60 HD3 0.01 0.02 0.00 -0.04 1.68 1.68 3alcA7 LYS 60 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3alcA7 LYS 60 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 3alcA7 ASN 61 H -0.01 0.40 -0.12 -0.55 8.53 8.25 3alcA7 ASN 61 HA -0.00 -0.09 0.44 -0.75 4.76 4.35 3alcA7 ASN 61 HB2 -0.01 0.16 0.39 -0.04 2.88 3.38 3alcA7 ASN 61 HB3 -0.00 0.05 0.12 -0.04 2.79 2.91 3alcA7 ASN 61 HD21 0.01 0.41 0.17 -0.04 7.03 7.58 3alcA7 ASN 61 HD22 0.02 -0.13 0.04 -0.04 7.74 7.63 3alcA7 SER 62 H -0.00 -0.01 0.17 -0.55 8.46 8.08 3alcA7 SER 62 HA -0.01 0.30 0.81 -0.75 4.49 4.84 3alcA7 SER 62 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.91 3alcA7 SER 62 HB3 -0.01 -0.14 0.15 -0.04 3.93 3.89 3alcA7 SER 63 H -0.01 0.12 0.07 -0.55 8.46 8.09 3alcA7 SER 63 HA -0.01 0.21 0.50 -0.75 4.49 4.44 3alcA7 SER 63 HB2 -0.01 0.04 0.04 -0.04 3.95 3.98 3alcA7 SER 63 HB3 -0.01 -0.00 0.10 -0.04 3.93 3.98