============================================================================= 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 -0.671 8.189 10.664 -99.200 -91.000 TRP 38 1.040 1.546 7.446 22.588 -99.200 -91.000 TRP6 38 1.020 3.406 8.456 21.487 -99.200 -91.000 TRP 47 1.040 12.408 -2.403 20.546 -99.200 -91.000 TRP6 47 1.020 13.528 -4.210 19.457 -99.200 -91.000 PHE 53 1.000 5.347 11.701 15.329 -99.200 -91.000 TRP 55 1.040 7.745 10.947 10.954 -99.200 -91.000 TRP6 55 1.020 5.798 10.676 9.629 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3alcA12 GLY -1 HA2 -0.00 -0.02 0.12 -0.51 4.01 3.59 3alcA12 GLY -1 HA3 -0.00 -0.04 0.17 -0.51 4.01 3.63 3alcA12 SER 0 H -0.00 0.13 0.06 -0.55 8.46 8.10 3alcA12 SER 0 HA -0.00 0.05 0.58 -0.75 4.49 4.36 3alcA12 SER 0 HB2 -0.00 -0.04 0.13 -0.04 3.95 4.00 3alcA12 SER 0 HB3 -0.00 0.05 0.03 -0.04 3.93 3.97 3alcA12 MET 1 H -0.00 0.15 0.22 -0.55 8.47 8.29 3alcA12 MET 1 HA -0.00 0.05 0.50 -0.75 4.52 4.32 3alcA12 MET 1 HB2 -0.00 0.03 0.07 -0.04 2.15 2.20 3alcA12 MET 1 HB3 -0.00 -0.08 -0.00 -0.04 2.03 1.90 3alcA12 MET 1 HG2 -0.00 -0.02 -0.07 -0.04 2.63 2.50 3alcA12 MET 1 HG3 -0.00 0.17 0.06 -0.04 2.56 2.74 3alcA12 MET 1 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.05 3alcA12 ALA 2 H -0.00 0.03 0.04 -0.55 8.40 7.93 3alcA12 ALA 2 HA -0.00 0.25 0.91 -0.75 4.34 4.74 3alcA12 ALA 2 HB3 -0.00 0.00 0.02 -0.04 1.41 1.39 3alcA12 ASP 3 H 0.00 0.14 0.07 -0.55 8.40 8.05 3alcA12 ASP 3 HA 0.00 0.26 0.86 -0.75 4.63 5.00 3alcA12 ASP 3 HB2 0.00 -0.01 0.20 -0.04 2.71 2.86 3alcA12 ASP 3 HB3 0.00 0.02 0.14 -0.04 2.70 2.82 3alcA12 THR 4 H 0.00 0.32 -0.27 -0.55 8.28 7.78 3alcA12 THR 4 HA 0.01 0.14 0.85 -0.75 4.39 4.64 3alcA12 THR 4 HB 0.00 0.03 -0.10 -0.04 4.32 4.21 3alcA12 THR 4 HG23 0.00 -0.02 -0.12 -0.04 1.22 1.03 3alcA12 ARG 5 H 0.01 0.10 0.02 -0.55 8.46 8.04 3alcA12 ARG 5 HA -0.01 0.20 0.79 -0.75 4.34 4.56 3alcA12 ARG 5 HB2 0.01 -0.05 0.06 -0.04 1.90 1.88 3alcA12 ARG 5 HB3 0.00 0.02 -0.02 -0.04 1.80 1.76 3alcA12 ARG 5 HG2 -0.00 0.14 -0.11 -0.04 1.67 1.65 3alcA12 ARG 5 HG3 0.00 -0.08 -0.65 -0.04 1.67 0.91 3alcA12 ARG 5 HD2 0.00 0.01 -0.09 -0.04 3.22 3.10 3alcA12 ARG 5 HD3 0.00 -0.00 -0.08 -0.04 3.22 3.10 3alcA12 ARG 6 H 0.03 0.20 0.09 -0.55 8.46 8.23 3alcA12 ARG 6 HA 0.06 0.11 0.83 -0.75 4.34 4.59 3alcA12 ARG 6 HB2 0.04 0.01 0.07 -0.04 1.90 1.97 3alcA12 ARG 6 HB3 0.09 0.06 -0.07 -0.04 1.80 1.84 3alcA12 ARG 6 HG2 -0.01 0.05 -0.00 -0.04 1.67 1.66 3alcA12 ARG 6 HG3 0.00 -0.05 -0.48 -0.04 1.67 1.10 3alcA12 ARG 6 HD2 0.02 -0.00 -0.06 -0.04 3.22 3.13 3alcA12 ARG 6 HD3 0.04 0.01 -0.05 -0.04 3.22 3.17 3alcA12 ARG 7 H 0.27 0.12 0.03 -0.55 8.46 8.33 3alcA12 ARG 7 HA 0.06 0.09 0.44 -0.75 4.34 4.18 3alcA12 ARG 7 HB2 0.13 0.00 0.08 -0.04 1.90 2.07 3alcA12 ARG 7 HB3 0.12 -0.12 0.14 -0.04 1.80 1.90 3alcA12 ARG 7 HG2 -0.00 -0.00 -0.03 -0.04 1.67 1.59 3alcA12 ARG 7 HG3 -0.01 0.05 -0.28 -0.04 1.67 1.39 3alcA12 ARG 7 HD2 0.02 0.03 0.04 -0.04 3.22 3.27 3alcA12 ARG 7 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18 3alcA12 GLN 8 H -0.14 0.05 -0.08 -0.55 8.47 7.75 3alcA12 GLN 8 HA -0.02 0.22 0.53 -0.75 4.36 4.34 3alcA12 GLN 8 HB2 -0.03 0.01 -0.29 -0.04 2.15 1.80 3alcA12 GLN 8 HB3 -0.06 -0.03 0.11 -0.04 2.02 2.00 3alcA12 GLN 8 HG2 -0.03 0.09 0.13 -0.04 2.40 2.55 3alcA12 GLN 8 HG3 -0.01 0.04 0.03 -0.04 2.39 2.40 3alcA12 GLN 8 HE21 -0.06 0.05 -0.01 -0.04 6.97 6.91 3alcA12 GLN 8 HE22 -0.10 0.03 0.03 -0.04 7.69 7.61 3alcA12 ASN 9 H -0.16 0.18 0.09 -0.55 8.53 8.11 3alcA12 ASN 9 HA -0.11 0.07 0.64 -0.75 4.76 4.60 3alcA12 ASN 9 HB2 -0.23 0.03 0.07 -0.04 2.88 2.72 3alcA12 ASN 9 HB3 -0.25 0.03 0.15 -0.04 2.79 2.68 3alcA12 ASN 9 HD21 -1.66 0.01 -0.06 -0.04 7.03 5.28 3alcA12 ASN 9 HD22 -0.58 0.00 0.05 -0.04 7.74 7.17 3alcA12 HIS 10 H 0.06 0.16 0.23 -0.55 8.41 8.32 3alcA12 HIS 10 HA 0.22 0.15 0.68 -0.75 4.63 4.92 3alcA12 HIS 10 HB2 0.03 0.01 0.07 -0.04 3.26 3.33 3alcA12 HIS 10 HB3 0.08 0.15 0.08 -0.04 3.20 3.47 3alcA12 HIS 10 HD2 0.04 -0.05 -0.15 -0.04 6.97 6.76 3alcA12 HIS 10 HE1 0.02 -0.16 0.03 -0.04 7.75 7.60 3alcA12 SER 11 H -0.06 -0.05 0.04 -0.55 8.46 7.84 3alcA12 SER 11 HA 0.13 -0.15 0.44 -0.75 4.49 4.15 3alcA12 SER 11 HB2 -0.18 0.02 0.02 -0.04 3.95 3.78 3alcA12 SER 11 HB3 -0.02 -0.03 0.25 -0.04 3.93 4.09 3alcA12 CYS 12 H 0.28 -0.09 0.25 -0.55 8.50 8.38 3alcA12 CYS 12 HA 0.87 0.19 0.48 -0.75 4.58 5.37 3alcA12 CYS 12 HB2 0.34 -0.02 0.30 -0.04 2.97 3.55 3alcA12 CYS 12 HB3 0.43 -0.03 0.24 -0.04 2.97 3.57 3alcA12 ASP 13 H 0.45 0.56 0.45 -0.55 8.40 9.31 3alcA12 ASP 13 HA 0.01 0.05 0.42 -0.75 4.63 4.36 3alcA12 ASP 13 HB2 0.22 0.02 0.33 -0.04 2.71 3.25 3alcA12 ASP 13 HB3 0.10 0.10 0.03 -0.04 2.70 2.90 3alcA12 PRO 14 HA -0.03 0.15 0.41 -0.51 4.44 4.46 3alcA12 PRO 14 HB2 -0.06 0.05 -0.07 -0.04 2.28 2.16 3alcA12 PRO 14 HB3 -0.01 0.11 0.09 -0.04 2.02 2.17 3alcA12 PRO 14 HG2 0.03 -0.12 -0.02 -0.04 2.03 1.88 3alcA12 PRO 14 HG3 0.04 0.04 -0.02 -0.04 2.03 2.04 3alcA12 PRO 14 HD2 0.12 -0.15 -0.15 -0.04 3.68 3.47 3alcA12 PRO 14 HD3 0.09 0.27 0.23 -0.04 3.65 4.19 3alcA12 CYS 15 H -0.03 0.11 -0.21 -0.55 8.50 7.83 3alcA12 CYS 15 HA -0.14 0.14 0.51 -0.75 4.58 4.34 3alcA12 CYS 15 HB2 -0.03 -0.05 0.08 -0.04 2.97 2.92 3alcA12 CYS 15 HB3 -0.07 0.17 -0.05 -0.04 2.97 2.99 3alcA12 ARG 16 H -0.16 0.52 -0.12 -0.55 8.46 8.15 3alcA12 ARG 16 HA -0.20 0.02 0.30 -0.75 4.34 3.70 3alcA12 ARG 16 HB2 -0.44 -0.02 -0.01 -0.04 1.90 1.39 3alcA12 ARG 16 HB3 -0.53 0.12 -0.04 -0.04 1.80 1.31 3alcA12 ARG 16 HG2 -0.28 0.12 0.02 -0.04 1.67 1.49 3alcA12 ARG 16 HG3 -0.25 0.05 -0.11 -0.04 1.67 1.32 3alcA12 ARG 16 HD2 -0.93 0.01 -0.07 -0.04 3.22 2.18 3alcA12 ARG 16 HD3 -1.36 0.04 -0.18 -0.04 3.22 1.68 3alcA12 LYS 17 H -0.13 0.28 -0.48 -0.55 8.42 7.54 3alcA12 LYS 17 HA -0.09 0.06 0.43 -0.75 4.32 3.96 3alcA12 LYS 17 HB2 -0.08 0.09 0.10 -0.04 1.87 1.94 3alcA12 LYS 17 HB3 -0.06 -0.01 0.02 -0.04 1.79 1.70 3alcA12 LYS 17 HG2 -0.05 -0.03 0.03 -0.04 1.46 1.36 3alcA12 LYS 17 HG3 -0.09 0.08 0.10 -0.04 1.46 1.52 3alcA12 LYS 17 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.52 3alcA12 LYS 17 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.59 3alcA12 LYS 17 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 3alcA12 LYS 17 HE3 0.01 -0.01 0.00 -0.04 2.99 2.94 3alcA12 GLY 18 H -0.12 0.23 -0.20 -0.55 8.43 7.80 3alcA12 GLY 18 HA2 -0.09 0.11 0.58 -0.51 4.01 4.10 3alcA12 GLY 18 HA3 -0.14 -0.04 0.36 -0.51 4.01 3.67 3alcA12 LYS 19 H -0.11 0.27 -0.83 -0.55 8.42 7.20 3alcA12 LYS 19 HA -0.09 0.01 0.23 -0.75 4.32 3.72 3alcA12 LYS 19 HB2 -0.06 0.20 0.09 -0.04 1.87 2.05 3alcA12 LYS 19 HB3 -0.05 -0.09 0.17 -0.04 1.79 1.77 3alcA12 LYS 19 HG2 -0.06 0.00 -0.02 -0.04 1.46 1.34 3alcA12 LYS 19 HG3 -0.07 0.05 -0.37 -0.04 1.46 1.04 3alcA12 LYS 19 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.55 3alcA12 LYS 19 HD3 -0.04 -0.05 -0.01 -0.04 1.68 1.54 3alcA12 LYS 19 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 3alcA12 LYS 19 HE3 -0.04 0.05 -0.02 -0.04 2.99 2.94 3alcA12 ARG 20 H -0.11 0.76 -0.24 -0.55 8.46 8.32 3alcA12 ARG 20 HA -0.05 0.20 0.85 -0.75 4.34 4.58 3alcA12 ARG 20 HB2 -0.11 -0.24 0.03 -0.04 1.90 1.53 3alcA12 ARG 20 HB3 -0.07 -0.03 -0.07 -0.04 1.80 1.59 3alcA12 ARG 20 HG2 -0.15 0.02 -0.09 -0.04 1.67 1.41 3alcA12 ARG 20 HG3 -0.13 0.26 -0.51 -0.04 1.67 1.25 3alcA12 ARG 20 HD2 -0.21 0.02 0.02 -0.04 3.22 3.01 3alcA12 ARG 20 HD3 -0.30 -0.17 -0.07 -0.04 3.22 2.63 3alcA12 ARG 21 H -0.01 0.26 0.10 -0.55 8.46 8.26 3alcA12 ARG 21 HA -0.01 0.03 0.82 -0.75 4.34 4.42 3alcA12 ARG 21 HB2 0.02 0.03 0.12 -0.04 1.90 2.02 3alcA12 ARG 21 HB3 0.02 0.03 0.04 -0.04 1.80 1.86 3alcA12 ARG 21 HG2 -0.03 -0.02 -0.14 -0.04 1.67 1.45 3alcA12 ARG 21 HG3 -0.02 0.05 -0.09 -0.04 1.67 1.57 3alcA12 ARG 21 HD2 0.00 0.01 0.00 -0.04 3.22 3.20 3alcA12 ARG 21 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.16 3alcA12 CYS 22 H 0.07 0.09 0.18 -0.55 8.50 8.29 3alcA12 CYS 22 HA 0.12 0.30 0.96 -0.75 4.58 5.20 3alcA12 CYS 22 HB2 0.29 -0.27 0.25 -0.04 2.97 3.19 3alcA12 CYS 22 HB3 0.15 -0.03 0.11 -0.04 2.97 3.16 3alcA12 ASP 23 H 0.27 -0.05 0.22 -0.55 8.40 8.29 3alcA12 ASP 23 HA 0.10 0.24 0.51 -0.75 4.63 4.72 3alcA12 ASP 23 HB2 0.40 0.04 -0.06 -0.04 2.71 3.05 3alcA12 ASP 23 HB3 0.19 0.13 0.08 -0.04 2.70 3.06 3alcA12 ALA 24 H 0.39 -0.21 -0.10 -0.55 8.40 7.94 3alcA12 ALA 24 HA -1.02 0.03 0.30 -0.75 4.34 2.90 3alcA12 ALA 24 HB3 0.43 -0.05 0.10 -0.04 1.41 1.85 3alcA12 PRO 25 HA -0.08 0.20 0.47 -0.51 4.44 4.52 3alcA12 PRO 25 HB2 -0.11 -0.18 0.17 -0.04 2.28 2.11 3alcA12 PRO 25 HB3 -0.17 0.18 0.12 -0.04 2.02 2.10 3alcA12 PRO 25 HG2 -0.25 -0.08 -0.25 -0.04 2.03 1.40 3alcA12 PRO 25 HG3 -0.33 0.14 0.00 -0.04 2.03 1.81 3alcA12 PRO 25 HD2 -0.83 -0.10 -0.04 -0.04 3.68 2.67 3alcA12 PRO 25 HD3 -0.83 0.25 0.10 -0.04 3.65 3.13 3alcA12 GLU 26 H 0.00 0.21 0.13 -0.55 8.60 8.40 3alcA12 GLU 26 HA 0.11 0.16 0.48 -0.75 4.29 4.29 3alcA12 GLU 26 HB2 0.03 0.02 0.07 -0.04 2.09 2.17 3alcA12 GLU 26 HB3 0.02 0.05 0.12 -0.04 1.99 2.14 3alcA12 GLU 26 HG2 0.30 0.05 0.02 -0.04 2.34 2.67 3alcA12 GLU 26 HG3 0.19 -0.04 0.07 -0.04 2.34 2.52 3alcA12 ASN 27 H 0.01 0.04 -0.54 -0.55 8.53 7.50 3alcA12 ASN 27 HA 0.08 0.22 0.87 -0.75 4.76 5.17 3alcA12 ASN 27 HB2 -0.02 0.05 0.00 -0.04 2.88 2.87 3alcA12 ASN 27 HB3 -0.03 -0.09 0.15 -0.04 2.79 2.77 3alcA12 ASN 27 HD21 -0.01 0.02 -0.04 -0.04 7.03 6.96 3alcA12 ASN 27 HD22 -0.00 0.08 -0.03 -0.04 7.74 7.75 3alcA12 ARG 28 H 0.19 0.38 -0.19 -0.55 8.46 8.28 3alcA12 ARG 28 HA -0.78 0.10 0.41 -0.75 4.34 3.31 3alcA12 ARG 28 HB2 -0.71 -0.08 0.07 -0.04 1.90 1.13 3alcA12 ARG 28 HB3 -1.06 0.19 0.04 -0.04 1.80 0.92 3alcA12 ARG 28 HG2 -0.32 0.04 -0.30 -0.04 1.67 1.05 3alcA12 ARG 28 HG3 0.16 -0.04 -0.20 -0.04 1.67 1.56 3alcA12 ARG 28 HD2 -0.66 -0.11 -0.16 -0.04 3.22 2.26 3alcA12 ARG 28 HD3 -3.44 0.10 -0.11 -0.04 3.22 -0.27 3alcA12 ASN 29 H -0.05 0.10 -0.27 -0.55 8.53 7.76 3alcA12 ASN 29 HA 0.05 0.15 0.49 -0.75 4.76 4.70 3alcA12 ASN 29 HB2 -0.00 0.01 0.07 -0.04 2.88 2.92 3alcA12 ASN 29 HB3 0.01 -0.02 0.09 -0.04 2.79 2.83 3alcA12 ASN 29 HD21 0.01 -0.03 0.01 -0.04 7.03 6.97 3alcA12 ASN 29 HD22 0.02 0.07 -0.02 -0.04 7.74 7.77 3alcA12 GLU 30 H 0.00 0.01 -0.17 -0.55 8.60 7.90 3alcA12 GLU 30 HA 0.02 0.13 0.36 -0.75 4.29 4.05 3alcA12 GLU 30 HB2 -0.00 -0.09 0.11 -0.04 2.09 2.06 3alcA12 GLU 30 HB3 -0.01 0.07 -0.04 -0.04 1.99 1.97 3alcA12 GLU 30 HG2 0.01 0.00 0.03 -0.04 2.34 2.34 3alcA12 GLU 30 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 3alcA12 ALA 31 H -0.02 0.02 -0.96 -0.55 8.40 6.89 3alcA12 ALA 31 HA -0.01 0.11 0.50 -0.75 4.34 4.20 3alcA12 ALA 31 HB3 -0.34 0.04 0.07 -0.04 1.41 1.13 3alcA12 ASN 32 H 0.33 0.46 -0.08 -0.55 8.53 8.69 3alcA12 ASN 32 HA 0.27 0.23 -0.11 -0.75 4.76 4.39 3alcA12 ASN 32 HB2 0.08 0.14 -0.03 -0.04 2.88 3.03 3alcA12 ASN 32 HB3 0.29 -0.22 -0.03 -0.04 2.79 2.79 3alcA12 ASN 32 HD21 0.05 -0.04 -0.07 -0.04 7.03 6.93 3alcA12 ASN 32 HD22 0.06 0.07 -0.34 -0.04 7.74 7.48 3alcA12 GLU 33 H 0.10 0.28 -0.40 -0.55 8.60 8.03 3alcA12 GLU 33 HA 0.05 0.06 0.31 -0.75 4.29 3.96 3alcA12 GLU 33 HB2 0.04 -0.02 0.04 -0.04 2.09 2.11 3alcA12 GLU 33 HB3 0.04 0.04 0.01 -0.04 1.99 2.04 3alcA12 GLU 33 HG2 0.03 0.05 -0.18 -0.04 2.34 2.19 3alcA12 GLU 33 HG3 0.03 -0.00 0.03 -0.04 2.34 2.35 3alcA12 ASN 34 H 0.07 0.15 -0.49 -0.55 8.53 7.72 3alcA12 ASN 34 HA 0.04 0.03 0.48 -0.75 4.76 4.55 3alcA12 ASN 34 HB2 0.06 0.09 0.29 -0.04 2.88 3.27 3alcA12 ASN 34 HB3 0.05 -0.07 0.00 -0.04 2.79 2.73 3alcA12 ASN 34 HD21 0.02 0.54 0.17 -0.04 7.03 7.71 3alcA12 ASN 34 HD22 0.01 -0.10 0.02 -0.04 7.74 7.64 3alcA12 GLY 35 H 0.13 0.41 0.02 -0.55 8.43 8.44 3alcA12 GLY 35 HA2 0.06 0.09 0.36 -0.51 4.01 4.00 3alcA12 GLY 35 HA3 0.08 -0.04 0.37 -0.51 4.01 3.90 3alcA12 TRP 36 H 0.28 0.22 0.10 -0.55 7.97 8.02 3alcA12 TRP 36 HA 0.01 0.07 0.27 -0.75 4.62 4.21 3alcA12 TRP 36 HB2 0.01 0.06 -0.05 -0.04 3.23 3.22 3alcA12 TRP 36 HB3 -0.00 -0.18 -0.76 -0.04 3.23 2.25 3alcA12 TRP 36 HD1 0.02 0.10 -0.06 -0.04 7.22 7.24 3alcA12 TRP 36 HE1 0.04 -0.15 -0.12 -0.04 10.20 9.92 3alcA12 TRP 36 HE3 -0.03 0.14 -0.00 -0.04 7.59 7.66 3alcA12 TRP 36 HZ2 0.05 -0.27 -0.07 -0.04 7.44 7.11 3alcA12 TRP 36 HZ3 -0.14 0.09 0.03 -0.04 7.13 7.07 3alcA12 TRP 36 HH2 -0.07 -0.07 0.04 -0.04 7.19 7.06 3alcA12 VAL 37 H -1.43 0.05 -0.09 -0.55 8.24 6.22 3alcA12 VAL 37 HA -0.21 -0.07 0.37 -0.75 4.13 3.47 3alcA12 VAL 37 HB -0.10 0.39 0.35 -0.04 2.12 2.72 3alcA12 VAL 37 HG13 -0.22 -0.02 -0.14 -0.04 0.97 0.55 3alcA12 VAL 37 HG23 -0.16 -0.03 -0.01 -0.04 0.95 0.72 3alcA12 SER 38 H -1.06 0.08 0.09 -0.55 8.46 7.01 3alcA12 SER 38 HA -0.55 -0.12 0.43 -0.75 4.49 3.51 3alcA12 SER 38 HB2 -0.34 0.35 0.14 -0.04 3.95 4.06 3alcA12 SER 38 HB3 -0.20 -0.18 0.09 -0.04 3.93 3.60 3alcA12 CYS 39 H -0.03 0.01 0.19 -0.55 8.50 8.12 3alcA12 CYS 39 HA 0.31 0.14 0.52 -0.75 4.58 4.80 3alcA12 CYS 39 HB2 0.30 -0.10 0.26 -0.04 2.97 3.39 3alcA12 CYS 39 HB3 0.54 0.04 0.24 -0.04 2.97 3.75 3alcA12 SER 40 H 0.15 0.07 0.22 -0.55 8.46 8.35 3alcA12 SER 40 HA -0.00 0.22 0.37 -0.75 4.49 4.32 3alcA12 SER 40 HB2 0.11 -0.06 0.14 -0.04 3.95 4.10 3alcA12 SER 40 HB3 0.08 0.12 0.06 -0.04 3.93 4.15 3alcA12 ASN 41 H 0.12 -0.04 -0.28 -0.55 8.53 7.79 3alcA12 ASN 41 HA 0.35 0.17 0.35 -0.75 4.76 4.87 3alcA12 ASN 41 HB2 0.04 -0.20 0.04 -0.04 2.88 2.72 3alcA12 ASN 41 HB3 -0.10 0.11 -0.09 -0.04 2.79 2.67 3alcA12 ASN 41 HD21 0.07 0.10 -0.06 -0.04 7.03 7.11 3alcA12 ASN 41 HD22 0.18 0.05 -0.02 -0.04 7.74 7.90 3alcA12 CYS 42 H 0.07 -0.02 -0.13 -0.55 8.50 7.86 3alcA12 CYS 42 HA 0.08 -0.06 0.30 -0.75 4.58 4.15 3alcA12 CYS 42 HB2 -0.02 0.08 0.08 -0.04 2.97 3.06 3alcA12 CYS 42 HB3 -0.01 0.12 -0.08 -0.04 2.97 2.95 3alcA12 LYS 43 H 0.02 0.30 -0.63 -0.55 8.42 7.56 3alcA12 LYS 43 HA -0.02 0.07 0.46 -0.75 4.32 4.08 3alcA12 LYS 43 HB2 -0.02 0.09 0.16 -0.04 1.87 2.06 3alcA12 LYS 43 HB3 -0.04 0.02 -0.01 -0.04 1.79 1.72 3alcA12 LYS 43 HG2 -0.12 0.03 -0.00 -0.04 1.46 1.33 3alcA12 LYS 43 HG3 -0.13 -0.17 -0.10 -0.04 1.46 1.02 3alcA12 LYS 43 HD2 -0.35 0.40 -0.12 -0.04 1.69 1.59 3alcA12 LYS 43 HD3 -0.14 -0.16 -0.45 -0.04 1.68 0.89 3alcA12 LYS 43 HE2 -0.14 -0.11 -0.06 -0.04 2.99 2.64 3alcA12 LYS 43 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.84 3alcA12 ARG 44 H 0.12 0.56 0.14 -0.55 8.46 8.73 3alcA12 ARG 44 HA -0.08 0.06 0.46 -0.75 4.34 4.03 3alcA12 ARG 44 HB2 -0.54 0.00 -0.09 -0.04 1.90 1.24 3alcA12 ARG 44 HB3 -0.11 -0.02 0.09 -0.04 1.80 1.71 3alcA12 ARG 44 HG2 0.14 0.20 0.10 -0.04 1.67 2.07 3alcA12 ARG 44 HG3 0.55 0.05 0.33 -0.04 1.67 2.56 3alcA12 ARG 44 HD2 0.64 -0.12 -0.06 -0.04 3.22 3.63 3alcA12 ARG 44 HD3 0.23 0.05 -0.03 -0.04 3.22 3.42 3alcA12 TRP 45 H 0.51 0.54 -0.04 -0.55 7.97 8.43 3alcA12 TRP 45 HA -0.01 0.17 0.64 -0.75 4.62 4.66 3alcA12 TRP 45 HB2 -0.00 -0.11 -0.15 -0.04 3.23 2.92 3alcA12 TRP 45 HB3 -0.00 0.02 0.00 -0.04 3.23 3.21 3alcA12 TRP 45 HD1 -0.00 0.31 0.16 -0.04 7.22 7.65 3alcA12 TRP 45 HE1 0.00 -0.05 -0.03 -0.04 10.20 10.08 3alcA12 TRP 45 HE3 -0.00 0.03 -0.03 -0.04 7.59 7.55 3alcA12 TRP 45 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.35 3alcA12 TRP 45 HZ3 -0.00 0.01 -0.02 -0.04 7.13 7.08 3alcA12 TRP 45 HH2 -0.00 0.01 -0.02 -0.04 7.19 7.14 3alcA12 ASN 46 H 0.14 0.11 -0.56 -0.55 8.53 7.68 3alcA12 ASN 46 HA 0.05 0.12 0.43 -0.75 4.76 4.60 3alcA12 ASN 46 HB2 0.05 0.17 -0.08 -0.04 2.88 2.98 3alcA12 ASN 46 HB3 0.03 -0.07 0.17 -0.04 2.79 2.88 3alcA12 ASN 46 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.99 3alcA12 ASN 46 HD22 -0.00 -0.08 0.04 -0.04 7.74 7.65 3alcA12 LYS 47 H 0.09 0.10 0.05 -0.55 8.42 8.10 3alcA12 LYS 47 HA 0.06 0.28 0.63 -0.75 4.32 4.54 3alcA12 LYS 47 HB2 0.04 -0.26 0.10 -0.04 1.87 1.71 3alcA12 LYS 47 HB3 0.02 0.06 0.06 -0.04 1.79 1.88 3alcA12 LYS 47 HG2 0.11 0.19 -0.26 -0.04 1.46 1.46 3alcA12 LYS 47 HG3 0.19 -0.03 -0.35 -0.04 1.46 1.23 3alcA12 LYS 47 HD2 -0.24 0.07 -0.23 -0.04 1.69 1.25 3alcA12 LYS 47 HD3 -0.04 -0.23 -0.30 -0.04 1.68 1.07 3alcA12 LYS 47 HE2 -0.07 -0.08 -0.08 -0.04 2.99 2.72 3alcA12 LYS 47 HE3 -0.14 0.13 -0.10 -0.04 2.99 2.84 3alcA12 ASP 48 H 0.03 0.04 -0.02 -0.55 8.40 7.91 3alcA12 ASP 48 HA 0.02 0.16 0.56 -0.75 4.63 4.62 3alcA12 ASP 48 HB2 0.03 0.18 -0.31 -0.04 2.71 2.57 3alcA12 ASP 48 HB3 0.04 -0.08 0.10 -0.04 2.70 2.72 3alcA12 CYS 49 H 0.01 0.24 0.07 -0.55 8.50 8.27 3alcA12 CYS 49 HA 0.10 -0.06 0.62 -0.75 4.58 4.49 3alcA12 CYS 49 HB2 -0.03 0.07 0.22 -0.04 2.97 3.19 3alcA12 CYS 49 HB3 0.01 0.10 0.17 -0.04 2.97 3.22 3alcA12 THR 50 H 0.17 0.15 0.43 -0.55 8.28 8.48 3alcA12 THR 50 HA 0.05 0.19 0.75 -0.75 4.39 4.63 3alcA12 THR 50 HB 0.08 0.19 -0.13 -0.04 4.32 4.41 3alcA12 THR 50 HG23 0.14 0.06 0.05 -0.04 1.22 1.43 3alcA12 PHE 51 H 0.20 0.30 0.10 -0.55 8.34 8.39 3alcA12 PHE 51 HA 0.33 0.17 0.98 -0.75 4.62 5.34 3alcA12 PHE 51 HB2 -0.01 0.04 0.16 -0.04 3.15 3.29 3alcA12 PHE 51 HB3 -0.25 0.04 0.27 -0.04 3.06 3.08 3alcA12 PHE 51 HD2 0.23 0.07 -0.01 -0.04 7.28 7.53 3alcA12 PHE 51 HE2 0.19 -0.12 -0.10 -0.04 7.38 7.30 3alcA12 PHE 51 HZ 0.12 0.13 -0.14 -0.04 7.32 7.39 3alcA12 ASN 52 H 0.31 0.19 -0.33 -0.55 8.53 8.15 3alcA12 ASN 52 HA 0.07 0.15 0.45 -0.75 4.76 4.68 3alcA12 ASN 52 HB2 0.18 -0.05 0.09 -0.04 2.88 3.05 3alcA12 ASN 52 HB3 0.11 0.15 -0.05 -0.04 2.79 2.96 3alcA12 ASN 52 HD21 0.09 0.01 -0.01 -0.04 7.03 7.07 3alcA12 ASN 52 HD22 0.06 0.07 -0.02 -0.04 7.74 7.81 3alcA12 TRP 53 H 0.50 0.03 -0.14 -0.55 7.97 7.81 3alcA12 TRP 53 HA -0.01 0.17 0.36 -0.75 4.62 4.39 3alcA12 TRP 53 HB2 -0.05 0.11 0.01 -0.04 3.23 3.25 3alcA12 TRP 53 HB3 -0.01 -0.00 0.09 -0.04 3.23 3.27 3alcA12 TRP 53 HD1 0.10 -0.17 0.18 -0.04 7.22 7.28 3alcA12 TRP 53 HE1 -0.64 -0.04 0.01 -0.04 10.20 9.48 3alcA12 TRP 53 HE3 -0.12 -0.00 -0.15 -0.04 7.59 7.28 3alcA12 TRP 53 HZ2 -0.61 0.04 -0.03 -0.04 7.44 6.81 3alcA12 TRP 53 HZ3 -0.19 -0.06 -0.03 -0.04 7.13 6.81 3alcA12 TRP 53 HH2 -0.40 -0.04 0.04 -0.04 7.19 6.74 3alcA12 LEU 54 H -0.92 -0.04 -0.48 -0.55 8.37 6.38 3alcA12 LEU 54 HA -0.81 0.08 0.41 -0.75 4.35 3.28 3alcA12 LEU 54 HB2 -0.49 0.26 0.19 -0.04 1.64 1.57 3alcA12 LEU 54 HB3 -0.59 0.00 0.09 -0.04 1.64 1.10 3alcA12 LEU 54 HG -3.20 -0.17 0.05 -0.04 1.64 -1.72 3alcA12 LEU 54 HD13 -1.21 0.01 0.07 -0.04 0.93 -0.23 3alcA12 LEU 54 HD23 -2.49 0.03 -0.03 -0.04 0.89 -1.65 3alcA12 SER 55 H -0.15 0.16 -0.28 -0.55 8.46 7.65 3alcA12 SER 55 HA -0.08 0.03 0.56 -0.75 4.49 4.24 3alcA12 SER 55 HB2 -0.00 0.13 0.19 -0.04 3.95 4.23 3alcA12 SER 55 HB3 -0.02 -0.02 0.09 -0.04 3.93 3.94 3alcA12 SER 56 H -0.02 0.52 -0.08 -0.55 8.46 8.33 3alcA12 SER 56 HA -0.00 -0.10 0.71 -0.75 4.49 4.33 3alcA12 SER 56 HB2 0.05 -0.03 0.06 -0.04 3.95 3.98 3alcA12 SER 56 HB3 0.02 -0.06 0.11 -0.04 3.93 3.96 3alcA12 GLN 57 H -0.08 0.09 -0.86 -0.55 8.47 7.07 3alcA12 GLN 57 HA -0.02 0.11 0.53 -0.75 4.36 4.23 3alcA12 GLN 57 HB2 -0.12 -0.17 0.25 -0.04 2.15 2.07 3alcA12 GLN 57 HB3 -0.07 -0.04 0.08 -0.04 2.02 1.95 3alcA12 GLN 57 HG2 -0.04 0.04 -0.02 -0.04 2.40 2.34 3alcA12 GLN 57 HG3 -0.19 -0.00 0.11 -0.04 2.39 2.27 3alcA12 GLN 57 HE21 -0.38 -0.07 0.03 -0.04 6.97 6.52 3alcA12 GLN 57 HE22 -0.23 0.01 0.11 -0.04 7.69 7.55 3alcA12 ARG 58 H -0.07 0.12 0.11 -0.55 8.46 8.07 3alcA12 ARG 58 HA -0.03 0.05 0.37 -0.75 4.34 3.97 3alcA12 ARG 58 HB2 -0.05 -0.02 0.15 -0.04 1.90 1.94 3alcA12 ARG 58 HB3 -0.05 -0.02 0.12 -0.04 1.80 1.81 3alcA12 ARG 58 HG2 -0.02 0.02 -0.12 -0.04 1.67 1.49 3alcA12 ARG 58 HG3 -0.03 -0.00 0.07 -0.04 1.67 1.67 3alcA12 ARG 58 HD2 -0.03 -0.01 0.03 -0.04 3.22 3.16 3alcA12 ARG 58 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 3alcA12 SER 59 H -0.04 0.10 -0.22 -0.55 8.46 7.76 3alcA12 SER 59 HA -0.02 0.12 0.80 -0.75 4.49 4.64 3alcA12 SER 59 HB2 -0.02 0.16 0.15 -0.04 3.95 4.20 3alcA12 SER 59 HB3 -0.01 -0.02 -0.00 -0.04 3.93 3.85 3alcA12 LYS 60 H -0.01 0.12 0.05 -0.55 8.42 8.02 3alcA12 LYS 60 HA -0.00 0.28 0.36 -0.75 4.32 4.21 3alcA12 LYS 60 HB2 -0.00 -0.06 0.18 -0.04 1.87 1.95 3alcA12 LYS 60 HB3 0.00 -0.03 0.13 -0.04 1.79 1.86 3alcA12 LYS 60 HG2 -0.00 0.11 -0.01 -0.04 1.46 1.52 3alcA12 LYS 60 HG3 -0.01 0.02 0.06 -0.04 1.46 1.49 3alcA12 LYS 60 HD2 -0.00 -0.04 0.05 -0.04 1.69 1.65 3alcA12 LYS 60 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 3alcA12 LYS 60 HE2 -0.00 0.04 0.01 -0.04 2.99 2.99 3alcA12 LYS 60 HE3 -0.00 0.02 0.03 -0.04 2.99 3.00 3alcA12 ASN 61 H -0.01 0.89 -0.08 -0.55 8.53 8.79 3alcA12 ASN 61 HA 0.00 -0.03 0.37 -0.75 4.76 4.35 3alcA12 ASN 61 HB2 -0.00 0.08 -0.52 -0.04 2.88 2.40 3alcA12 ASN 61 HB3 0.01 -0.03 -0.09 -0.04 2.79 2.64 3alcA12 ASN 61 HD21 -0.02 0.74 0.12 -0.04 7.03 7.83 3alcA12 ASN 61 HD22 -0.01 -0.11 0.01 -0.04 7.74 7.59 3alcA12 SER 62 H 0.01 0.16 0.29 -0.55 8.46 8.37 3alcA12 SER 62 HA 0.02 0.10 0.52 -0.75 4.49 4.37 3alcA12 SER 62 HB2 0.01 -0.00 0.08 -0.04 3.95 3.99 3alcA12 SER 62 HB3 0.01 -0.10 0.08 -0.04 3.93 3.88 3alcA12 SER 63 H 0.02 0.12 0.05 -0.55 8.46 8.10 3alcA12 SER 63 HA 0.03 0.13 0.28 -0.75 4.49 4.18 3alcA12 SER 63 HB2 0.03 0.01 0.05 -0.04 3.95 4.00 3alcA12 SER 63 HB3 0.02 0.02 0.09 -0.04 3.93 4.01