============================================================================= 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 -0.575 8.718 10.210 -99.200 -91.000 TRP 38 1.040 1.460 7.530 22.806 -99.200 -91.000 TRP6 38 1.020 3.363 8.331 21.609 -99.200 -91.000 TRP 47 1.040 12.968 -2.343 20.491 -99.200 -91.000 TRP6 47 1.020 14.237 -4.106 19.498 -99.200 -91.000 PHE 53 1.000 5.071 11.665 15.164 -99.200 -91.000 TRP 55 1.040 7.764 10.924 10.894 -99.200 -91.000 TRP6 55 1.020 5.919 10.624 9.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3alcA16 GLY -1 HA2 0.00 -0.04 0.19 -0.51 4.01 3.66 3alcA16 GLY -1 HA3 0.00 -0.07 0.16 -0.51 4.01 3.60 3alcA16 SER 0 H 0.00 0.09 0.08 -0.55 8.46 8.09 3alcA16 SER 0 HA 0.00 0.06 0.57 -0.75 4.49 4.37 3alcA16 SER 0 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 3alcA16 SER 0 HB3 0.01 -0.00 0.02 -0.04 3.93 3.91 3alcA16 MET 1 H -0.00 0.10 0.17 -0.55 8.47 8.19 3alcA16 MET 1 HA -0.00 0.20 0.77 -0.75 4.52 4.74 3alcA16 MET 1 HB2 -0.00 0.08 0.03 -0.04 2.15 2.22 3alcA16 MET 1 HB3 -0.00 -0.04 0.09 -0.04 2.03 2.03 3alcA16 MET 1 HG2 -0.01 -0.13 -0.16 -0.04 2.63 2.30 3alcA16 MET 1 HG3 -0.00 0.05 0.02 -0.04 2.56 2.58 3alcA16 MET 1 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 3alcA16 ALA 2 H -0.00 0.22 0.01 -0.55 8.40 8.09 3alcA16 ALA 2 HA -0.01 0.14 0.81 -0.75 4.34 4.53 3alcA16 ALA 2 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 3alcA16 ASP 3 H -0.01 0.18 -0.19 -0.55 8.40 7.83 3alcA16 ASP 3 HA -0.01 0.21 0.80 -0.75 4.63 4.88 3alcA16 ASP 3 HB2 -0.01 -0.02 -0.17 -0.04 2.71 2.47 3alcA16 ASP 3 HB3 -0.01 -0.02 0.17 -0.04 2.70 2.80 3alcA16 THR 4 H -0.02 0.14 -0.02 -0.55 8.28 7.83 3alcA16 THR 4 HA -0.04 0.18 0.73 -0.75 4.39 4.51 3alcA16 THR 4 HB -0.07 -0.07 0.04 -0.04 4.32 4.18 3alcA16 THR 4 HG23 -0.04 -0.00 -0.05 -0.04 1.22 1.08 3alcA16 ARG 5 H -0.08 0.12 0.01 -0.55 8.46 7.96 3alcA16 ARG 5 HA -0.03 0.14 0.59 -0.75 4.34 4.29 3alcA16 ARG 5 HB2 -0.02 0.14 -0.28 -0.04 1.90 1.69 3alcA16 ARG 5 HB3 -0.03 -0.05 0.11 -0.04 1.80 1.79 3alcA16 ARG 5 HG2 0.00 -0.06 -0.22 -0.04 1.67 1.35 3alcA16 ARG 5 HG3 -0.01 0.06 -0.03 -0.04 1.67 1.65 3alcA16 ARG 5 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.12 3alcA16 ARG 5 HD3 0.00 0.02 -0.04 -0.04 3.22 3.15 3alcA16 ARG 6 H -0.04 0.20 -0.01 -0.55 8.46 8.05 3alcA16 ARG 6 HA -0.27 -0.00 0.53 -0.75 4.34 3.85 3alcA16 ARG 6 HB2 -0.06 -0.05 0.09 -0.04 1.90 1.84 3alcA16 ARG 6 HB3 0.01 0.07 0.19 -0.04 1.80 2.02 3alcA16 ARG 6 HG2 0.17 0.34 -0.04 -0.04 1.67 2.09 3alcA16 ARG 6 HG3 0.07 -0.10 0.02 -0.04 1.67 1.62 3alcA16 ARG 6 HD2 0.10 -0.20 0.06 -0.04 3.22 3.13 3alcA16 ARG 6 HD3 0.02 0.02 -0.00 -0.04 3.22 3.22 3alcA16 ARG 7 H 0.09 0.33 0.21 -0.55 8.46 8.54 3alcA16 ARG 7 HA 0.06 0.05 0.31 -0.75 4.34 4.00 3alcA16 ARG 7 HB2 0.09 0.05 0.12 -0.04 1.90 2.12 3alcA16 ARG 7 HB3 0.21 -0.15 0.18 -0.04 1.80 2.00 3alcA16 ARG 7 HG2 0.05 -0.01 -0.01 -0.04 1.67 1.65 3alcA16 ARG 7 HG3 0.06 0.04 -0.31 -0.04 1.67 1.41 3alcA16 ARG 7 HD2 0.04 0.03 0.01 -0.04 3.22 3.26 3alcA16 ARG 7 HD3 0.03 -0.00 0.00 -0.04 3.22 3.21 3alcA16 GLN 8 H 0.20 -0.00 -0.08 -0.55 8.47 8.04 3alcA16 GLN 8 HA 0.03 0.28 0.80 -0.75 4.36 4.72 3alcA16 GLN 8 HB2 0.02 -0.02 0.03 -0.04 2.15 2.13 3alcA16 GLN 8 HB3 -0.03 -0.01 0.11 -0.04 2.02 2.06 3alcA16 GLN 8 HG2 0.00 0.10 0.04 -0.04 2.40 2.50 3alcA16 GLN 8 HG3 0.01 0.03 0.02 -0.04 2.39 2.40 3alcA16 GLN 8 HE21 -0.03 0.09 0.02 -0.04 6.97 7.02 3alcA16 GLN 8 HE22 -0.07 0.02 0.03 -0.04 7.69 7.63 3alcA16 ASN 9 H -0.10 0.16 0.08 -0.55 8.53 8.13 3alcA16 ASN 9 HA -0.06 0.08 0.61 -0.75 4.76 4.63 3alcA16 ASN 9 HB2 -0.21 0.05 0.07 -0.04 2.88 2.75 3alcA16 ASN 9 HB3 -0.24 0.02 0.16 -0.04 2.79 2.69 3alcA16 ASN 9 HD21 -1.72 -0.01 -0.04 -0.04 7.03 5.21 3alcA16 ASN 9 HD22 -0.65 0.01 0.05 -0.04 7.74 7.11 3alcA16 HIS 10 H 0.12 0.20 0.20 -0.55 8.41 8.39 3alcA16 HIS 10 HA 0.25 0.16 0.71 -0.75 4.63 4.99 3alcA16 HIS 10 HB2 0.04 0.03 0.06 -0.04 3.26 3.36 3alcA16 HIS 10 HB3 0.10 0.03 -0.02 -0.04 3.20 3.25 3alcA16 HIS 10 HD2 0.03 -0.09 -0.04 -0.04 6.97 6.82 3alcA16 HIS 10 HE1 0.03 -0.15 0.03 -0.04 7.75 7.61 3alcA16 SER 11 H -0.02 -0.04 0.02 -0.55 8.46 7.87 3alcA16 SER 11 HA 0.18 -0.00 0.42 -0.75 4.49 4.34 3alcA16 SER 11 HB2 0.02 -0.11 0.16 -0.04 3.95 3.98 3alcA16 SER 11 HB3 0.01 -0.14 0.34 -0.04 3.93 4.10 3alcA16 CYS 12 H 0.29 -0.08 0.21 -0.55 8.50 8.37 3alcA16 CYS 12 HA 0.89 0.18 0.43 -0.75 4.58 5.33 3alcA16 CYS 12 HB2 0.32 -0.03 0.28 -0.04 2.97 3.49 3alcA16 CYS 12 HB3 0.38 -0.02 0.21 -0.04 2.97 3.50 3alcA16 ASP 13 H 0.42 0.52 0.43 -0.55 8.40 9.22 3alcA16 ASP 13 HA -0.09 0.07 0.42 -0.75 4.63 4.28 3alcA16 ASP 13 HB2 0.21 0.02 0.33 -0.04 2.71 3.22 3alcA16 ASP 13 HB3 0.09 0.10 0.00 -0.04 2.70 2.85 3alcA16 PRO 14 HA -0.04 0.16 0.39 -0.51 4.44 4.43 3alcA16 PRO 14 HB2 -0.06 0.06 -0.08 -0.04 2.28 2.15 3alcA16 PRO 14 HB3 -0.01 0.11 0.08 -0.04 2.02 2.16 3alcA16 PRO 14 HG2 0.04 -0.11 -0.04 -0.04 2.03 1.88 3alcA16 PRO 14 HG3 0.05 -0.01 -0.07 -0.04 2.03 1.96 3alcA16 PRO 14 HD2 0.12 -0.15 -0.13 -0.04 3.68 3.49 3alcA16 PRO 14 HD3 0.08 0.29 0.22 -0.04 3.65 4.20 3alcA16 CYS 15 H -0.03 0.13 -0.28 -0.55 8.50 7.77 3alcA16 CYS 15 HA -0.12 0.15 0.50 -0.75 4.58 4.36 3alcA16 CYS 15 HB2 -0.02 -0.02 0.06 -0.04 2.97 2.94 3alcA16 CYS 15 HB3 -0.05 0.13 -0.13 -0.04 2.97 2.89 3alcA16 ARG 16 H -0.17 0.49 -0.08 -0.55 8.46 8.15 3alcA16 ARG 16 HA -0.20 0.02 0.33 -0.75 4.34 3.74 3alcA16 ARG 16 HB2 -0.45 -0.01 0.01 -0.04 1.90 1.41 3alcA16 ARG 16 HB3 -0.54 0.10 -0.03 -0.04 1.80 1.29 3alcA16 ARG 16 HG2 -0.30 0.12 0.11 -0.04 1.67 1.56 3alcA16 ARG 16 HG3 -0.28 0.05 -0.13 -0.04 1.67 1.28 3alcA16 ARG 16 HD2 -1.03 0.02 -0.06 -0.04 3.22 2.12 3alcA16 ARG 16 HD3 -1.45 0.04 -0.17 -0.04 3.22 1.60 3alcA16 LYS 17 H -0.14 0.32 -0.43 -0.55 8.42 7.62 3alcA16 LYS 17 HA -0.10 0.06 0.43 -0.75 4.32 3.96 3alcA16 LYS 17 HB2 -0.08 0.06 0.09 -0.04 1.87 1.89 3alcA16 LYS 17 HB3 -0.07 -0.00 0.01 -0.04 1.79 1.69 3alcA16 LYS 17 HG2 -0.06 -0.02 0.02 -0.04 1.46 1.36 3alcA16 LYS 17 HG3 -0.10 0.06 0.10 -0.04 1.46 1.48 3alcA16 LYS 17 HD2 -0.04 -0.04 -0.11 -0.04 1.69 1.47 3alcA16 LYS 17 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.59 3alcA16 LYS 17 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 3alcA16 LYS 17 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.87 3alcA16 GLY 18 H -0.12 0.23 -0.22 -0.55 8.43 7.78 3alcA16 GLY 18 HA2 -0.10 0.10 0.55 -0.51 4.01 4.05 3alcA16 GLY 18 HA3 -0.14 -0.04 0.34 -0.51 4.01 3.66 3alcA16 LYS 19 H -0.10 0.24 -0.87 -0.55 8.42 7.14 3alcA16 LYS 19 HA -0.08 0.01 0.24 -0.75 4.32 3.74 3alcA16 LYS 19 HB2 -0.06 0.01 -0.45 -0.04 1.87 1.32 3alcA16 LYS 19 HB3 -0.05 -0.01 0.30 -0.04 1.79 1.98 3alcA16 LYS 19 HG2 -0.05 -0.07 0.04 -0.04 1.46 1.35 3alcA16 LYS 19 HG3 -0.06 0.04 0.02 -0.04 1.46 1.42 3alcA16 LYS 19 HD2 -0.04 0.02 -0.01 -0.04 1.69 1.62 3alcA16 LYS 19 HD3 -0.03 -0.03 0.03 -0.04 1.68 1.61 3alcA16 LYS 19 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.89 3alcA16 LYS 19 HE3 -0.04 0.01 0.00 -0.04 2.99 2.93 3alcA16 ARG 20 H -0.09 0.65 -0.22 -0.55 8.46 8.24 3alcA16 ARG 20 HA -0.04 0.21 0.87 -0.75 4.34 4.63 3alcA16 ARG 20 HB2 -0.08 -0.21 -0.01 -0.04 1.90 1.56 3alcA16 ARG 20 HB3 -0.03 -0.06 -0.11 -0.04 1.80 1.56 3alcA16 ARG 20 HG2 -0.10 0.24 -0.63 -0.04 1.67 1.13 3alcA16 ARG 20 HG3 -0.16 -0.08 -0.12 -0.04 1.67 1.27 3alcA16 ARG 20 HD2 -0.02 -0.11 -0.02 -0.04 3.22 3.03 3alcA16 ARG 20 HD3 -0.03 0.19 0.02 -0.04 3.22 3.36 3alcA16 ARG 21 H -0.00 0.28 0.09 -0.55 8.46 8.27 3alcA16 ARG 21 HA 0.00 0.04 0.89 -0.75 4.34 4.51 3alcA16 ARG 21 HB2 0.02 0.03 0.10 -0.04 1.90 2.02 3alcA16 ARG 21 HB3 0.02 0.03 0.05 -0.04 1.80 1.86 3alcA16 ARG 21 HG2 -0.03 0.00 -0.21 -0.04 1.67 1.40 3alcA16 ARG 21 HG3 -0.01 0.02 -0.10 -0.04 1.67 1.54 3alcA16 ARG 21 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 3alcA16 ARG 21 HD3 0.01 0.02 -0.03 -0.04 3.22 3.17 3alcA16 CYS 22 H 0.08 0.09 0.15 -0.55 8.50 8.27 3alcA16 CYS 22 HA 0.11 0.31 0.96 -0.75 4.58 5.21 3alcA16 CYS 22 HB2 0.25 -0.29 0.25 -0.04 2.97 3.15 3alcA16 CYS 22 HB3 0.14 0.03 0.04 -0.04 2.97 3.14 3alcA16 ASP 23 H 0.24 -0.03 0.20 -0.55 8.40 8.26 3alcA16 ASP 23 HA 0.11 0.19 0.40 -0.75 4.63 4.58 3alcA16 ASP 23 HB2 0.67 -0.07 0.05 -0.04 2.71 3.32 3alcA16 ASP 23 HB3 0.27 0.12 0.05 -0.04 2.70 3.10 3alcA16 ALA 24 H 0.43 -0.19 -0.09 -0.55 8.40 8.00 3alcA16 ALA 24 HA -0.98 0.04 0.28 -0.75 4.34 2.93 3alcA16 ALA 24 HB3 0.35 -0.06 0.10 -0.04 1.41 1.76 3alcA16 PRO 25 HA 0.01 0.19 0.47 -0.51 4.44 4.61 3alcA16 PRO 25 HB2 -0.08 -0.17 0.14 -0.04 2.28 2.13 3alcA16 PRO 25 HB3 -0.12 0.16 0.11 -0.04 2.02 2.13 3alcA16 PRO 25 HG2 -0.25 -0.09 -0.24 -0.04 2.03 1.40 3alcA16 PRO 25 HG3 -0.29 0.14 -0.01 -0.04 2.03 1.83 3alcA16 PRO 25 HD2 -0.84 -0.07 -0.02 -0.04 3.68 2.70 3alcA16 PRO 25 HD3 -0.71 0.23 0.02 -0.04 3.65 3.15 3alcA16 GLU 26 H 0.03 0.20 0.14 -0.55 8.60 8.41 3alcA16 GLU 26 HA 0.21 0.17 0.47 -0.75 4.29 4.38 3alcA16 GLU 26 HB2 0.22 0.01 0.15 -0.04 2.09 2.43 3alcA16 GLU 26 HB3 0.07 0.03 0.03 -0.04 1.99 2.07 3alcA16 GLU 26 HG2 0.00 -0.01 0.13 -0.04 2.34 2.42 3alcA16 GLU 26 HG3 0.01 0.03 0.12 -0.04 2.34 2.46 3alcA16 ASN 27 H 0.02 0.04 -0.58 -0.55 8.53 7.46 3alcA16 ASN 27 HA 0.06 0.22 0.86 -0.75 4.76 5.15 3alcA16 ASN 27 HB2 -0.03 0.02 0.00 -0.04 2.88 2.83 3alcA16 ASN 27 HB3 -0.05 -0.02 0.14 -0.04 2.79 2.82 3alcA16 ASN 27 HD21 -0.00 0.07 -0.02 -0.04 7.03 7.03 3alcA16 ASN 27 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.65 3alcA16 ARG 28 H 0.16 0.40 -0.30 -0.55 8.46 8.16 3alcA16 ARG 28 HA -0.76 0.09 0.39 -0.75 4.34 3.30 3alcA16 ARG 28 HB2 -0.84 -0.06 0.03 -0.04 1.90 0.99 3alcA16 ARG 28 HB3 -1.21 0.17 0.03 -0.04 1.80 0.75 3alcA16 ARG 28 HG2 -0.40 0.07 -0.44 -0.04 1.67 0.86 3alcA16 ARG 28 HG3 0.18 -0.06 -0.17 -0.04 1.67 1.58 3alcA16 ARG 28 HD2 -0.58 -0.09 -0.12 -0.04 3.22 2.39 3alcA16 ARG 28 HD3 -2.65 0.05 -0.15 -0.04 3.22 0.43 3alcA16 ASN 29 H -0.10 0.14 -0.18 -0.55 8.53 7.85 3alcA16 ASN 29 HA 0.01 0.13 0.41 -0.75 4.76 4.55 3alcA16 ASN 29 HB2 -0.01 0.01 0.09 -0.04 2.88 2.92 3alcA16 ASN 29 HB3 0.01 -0.03 0.09 -0.04 2.79 2.82 3alcA16 ASN 29 HD21 0.01 -0.02 -0.09 -0.04 7.03 6.89 3alcA16 ASN 29 HD22 0.01 0.07 -0.09 -0.04 7.74 7.69 3alcA16 GLU 30 H -0.01 0.04 -0.25 -0.55 8.60 7.83 3alcA16 GLU 30 HA 0.01 0.11 0.36 -0.75 4.29 4.03 3alcA16 GLU 30 HB2 -0.01 -0.09 0.09 -0.04 2.09 2.03 3alcA16 GLU 30 HB3 -0.01 0.07 -0.04 -0.04 1.99 1.97 3alcA16 GLU 30 HG2 0.00 0.05 0.05 -0.04 2.34 2.41 3alcA16 GLU 30 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 3alcA16 ALA 31 H -0.06 0.09 -0.81 -0.55 8.40 7.07 3alcA16 ALA 31 HA 0.00 0.06 0.43 -0.75 4.34 4.08 3alcA16 ALA 31 HB3 -0.33 0.05 0.09 -0.04 1.41 1.18 3alcA16 ASN 32 H 0.21 0.45 -0.18 -0.55 8.53 8.46 3alcA16 ASN 32 HA 0.23 0.43 0.06 -0.75 4.76 4.72 3alcA16 ASN 32 HB2 0.11 0.17 0.16 -0.04 2.88 3.29 3alcA16 ASN 32 HB3 0.08 0.04 -0.03 -0.04 2.79 2.83 3alcA16 ASN 32 HD21 0.32 0.57 0.15 -0.04 7.03 8.04 3alcA16 ASN 32 HD22 0.45 -0.29 -0.03 -0.04 7.74 7.83 3alcA16 GLU 33 H 0.08 0.19 -0.41 -0.55 8.60 7.91 3alcA16 GLU 33 HA 0.04 0.06 0.38 -0.75 4.29 4.01 3alcA16 GLU 33 HB2 0.03 -0.05 0.07 -0.04 2.09 2.10 3alcA16 GLU 33 HB3 0.03 0.10 0.13 -0.04 1.99 2.21 3alcA16 GLU 33 HG2 0.02 0.05 -0.22 -0.04 2.34 2.16 3alcA16 GLU 33 HG3 0.02 -0.01 0.02 -0.04 2.34 2.34 3alcA16 ASN 34 H 0.06 0.43 -0.13 -0.55 8.53 8.35 3alcA16 ASN 34 HA 0.04 0.01 0.43 -0.75 4.76 4.48 3alcA16 ASN 34 HB2 0.06 0.02 0.24 -0.04 2.88 3.15 3alcA16 ASN 34 HB3 0.05 -0.05 0.02 -0.04 2.79 2.76 3alcA16 ASN 34 HD21 0.01 0.41 0.03 -0.04 7.03 7.45 3alcA16 ASN 34 HD22 0.01 -0.09 -0.00 -0.04 7.74 7.61 3alcA16 GLY 35 H 0.13 0.45 -0.23 -0.55 8.43 8.22 3alcA16 GLY 35 HA2 0.06 0.06 0.29 -0.51 4.01 3.91 3alcA16 GLY 35 HA3 0.08 0.01 0.56 -0.51 4.01 4.15 3alcA16 TRP 36 H 0.27 0.21 0.11 -0.55 7.97 8.01 3alcA16 TRP 36 HA 0.00 0.05 0.27 -0.75 4.62 4.19 3alcA16 TRP 36 HB2 0.01 0.03 0.03 -0.04 3.23 3.26 3alcA16 TRP 36 HB3 -0.01 -0.19 -0.58 -0.04 3.23 2.41 3alcA16 TRP 36 HD1 0.02 0.09 -0.06 -0.04 7.22 7.23 3alcA16 TRP 36 HE1 0.03 -0.11 -0.12 -0.04 10.20 9.95 3alcA16 TRP 36 HE3 -0.04 0.17 -0.17 -0.04 7.59 7.51 3alcA16 TRP 36 HZ2 0.04 -0.30 -0.10 -0.04 7.44 7.04 3alcA16 TRP 36 HZ3 -0.13 0.07 -0.03 -0.04 7.13 7.00 3alcA16 TRP 36 HH2 -0.05 -0.10 0.01 -0.04 7.19 7.01 3alcA16 VAL 37 H -1.45 0.08 -0.10 -0.55 8.24 6.22 3alcA16 VAL 37 HA -0.19 -0.06 0.38 -0.75 4.13 3.50 3alcA16 VAL 37 HB -0.10 0.37 0.18 -0.04 2.12 2.54 3alcA16 VAL 37 HG13 -0.23 -0.01 -0.09 -0.04 0.97 0.60 3alcA16 VAL 37 HG23 -0.15 -0.03 -0.02 -0.04 0.95 0.71 3alcA16 SER 38 H -0.93 0.08 0.05 -0.55 8.46 7.11 3alcA16 SER 38 HA -0.41 -0.14 0.43 -0.75 4.49 3.62 3alcA16 SER 38 HB2 -0.31 0.32 0.14 -0.04 3.95 4.06 3alcA16 SER 38 HB3 -0.16 -0.20 0.08 -0.04 3.93 3.61 3alcA16 CYS 39 H 0.01 -0.01 0.18 -0.55 8.50 8.13 3alcA16 CYS 39 HA 0.28 0.17 0.52 -0.75 4.58 4.79 3alcA16 CYS 39 HB2 0.29 -0.10 0.25 -0.04 2.97 3.37 3alcA16 CYS 39 HB3 0.52 0.04 0.21 -0.04 2.97 3.70 3alcA16 SER 40 H 0.14 0.06 0.21 -0.55 8.46 8.33 3alcA16 SER 40 HA 0.01 0.23 0.36 -0.75 4.49 4.33 3alcA16 SER 40 HB2 0.08 0.12 0.01 -0.04 3.95 4.12 3alcA16 SER 40 HB3 0.07 0.11 0.14 -0.04 3.93 4.21 3alcA16 ASN 41 H 0.12 -0.03 -0.22 -0.55 8.53 7.85 3alcA16 ASN 41 HA 0.30 0.18 0.34 -0.75 4.76 4.83 3alcA16 ASN 41 HB2 0.07 -0.21 0.04 -0.04 2.88 2.74 3alcA16 ASN 41 HB3 -0.03 0.11 -0.09 -0.04 2.79 2.74 3alcA16 ASN 41 HD21 0.08 0.10 -0.05 -0.04 7.03 7.12 3alcA16 ASN 41 HD22 0.19 0.05 -0.02 -0.04 7.74 7.92 3alcA16 CYS 42 H 0.08 -0.02 -0.16 -0.55 8.50 7.85 3alcA16 CYS 42 HA 0.10 -0.06 0.34 -0.75 4.58 4.20 3alcA16 CYS 42 HB2 -0.01 0.07 0.07 -0.04 2.97 3.06 3alcA16 CYS 42 HB3 0.00 0.12 -0.08 -0.04 2.97 2.97 3alcA16 LYS 43 H 0.02 0.34 -0.57 -0.55 8.42 7.66 3alcA16 LYS 43 HA -0.02 0.07 0.46 -0.75 4.32 4.08 3alcA16 LYS 43 HB2 -0.03 0.05 0.11 -0.04 1.87 1.97 3alcA16 LYS 43 HB3 -0.05 0.01 0.03 -0.04 1.79 1.74 3alcA16 LYS 43 HG2 -0.12 -0.00 -0.02 -0.04 1.46 1.28 3alcA16 LYS 43 HG3 -0.15 -0.04 -0.15 -0.04 1.46 1.07 3alcA16 LYS 43 HD2 -0.29 0.30 0.01 -0.04 1.69 1.67 3alcA16 LYS 43 HD3 -0.16 -0.16 -0.16 -0.04 1.68 1.15 3alcA16 LYS 43 HE2 -0.12 -0.02 -0.02 -0.04 2.99 2.79 3alcA16 LYS 43 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.83 3alcA16 ARG 44 H 0.16 0.39 -0.05 -0.55 8.46 8.41 3alcA16 ARG 44 HA -0.08 0.14 0.67 -0.75 4.34 4.31 3alcA16 ARG 44 HB2 -0.52 0.00 -0.08 -0.04 1.90 1.26 3alcA16 ARG 44 HB3 -0.10 -0.02 0.07 -0.04 1.80 1.71 3alcA16 ARG 44 HG2 0.15 0.26 0.04 -0.04 1.67 2.08 3alcA16 ARG 44 HG3 0.57 0.14 0.35 -0.04 1.67 2.69 3alcA16 ARG 44 HD2 0.64 -0.11 -0.04 -0.04 3.22 3.67 3alcA16 ARG 44 HD3 0.25 0.05 -0.03 -0.04 3.22 3.45 3alcA16 TRP 45 H 0.50 0.44 0.07 -0.55 7.97 8.43 3alcA16 TRP 45 HA -0.01 0.19 0.66 -0.75 4.62 4.71 3alcA16 TRP 45 HB2 -0.00 -0.12 -0.10 -0.04 3.23 2.97 3alcA16 TRP 45 HB3 -0.00 0.03 0.02 -0.04 3.23 3.24 3alcA16 TRP 45 HD1 -0.00 0.30 0.17 -0.04 7.22 7.65 3alcA16 TRP 45 HE1 0.00 -0.04 -0.03 -0.04 10.20 10.09 3alcA16 TRP 45 HE3 -0.00 0.02 -0.02 -0.04 7.59 7.55 3alcA16 TRP 45 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.36 3alcA16 TRP 45 HZ3 -0.00 0.01 -0.02 -0.04 7.13 7.08 3alcA16 TRP 45 HH2 -0.00 0.01 -0.02 -0.04 7.19 7.14 3alcA16 ASN 46 H 0.14 0.12 -0.39 -0.55 8.53 7.85 3alcA16 ASN 46 HA 0.05 0.12 0.39 -0.75 4.76 4.56 3alcA16 ASN 46 HB2 0.05 0.18 0.10 -0.04 2.88 3.17 3alcA16 ASN 46 HB3 0.03 -0.06 0.15 -0.04 2.79 2.86 3alcA16 ASN 46 HD21 -0.02 0.00 -0.07 -0.04 7.03 6.90 3alcA16 ASN 46 HD22 -0.00 -0.04 -0.06 -0.04 7.74 7.60 3alcA16 LYS 47 H 0.10 0.05 0.05 -0.55 8.42 8.07 3alcA16 LYS 47 HA 0.06 0.28 0.59 -0.75 4.32 4.50 3alcA16 LYS 47 HB2 0.04 -0.25 0.11 -0.04 1.87 1.73 3alcA16 LYS 47 HB3 0.02 0.06 0.07 -0.04 1.79 1.90 3alcA16 LYS 47 HG2 0.09 0.18 -0.21 -0.04 1.46 1.48 3alcA16 LYS 47 HG3 0.19 -0.04 -0.27 -0.04 1.46 1.30 3alcA16 LYS 47 HD2 -0.20 0.07 -0.24 -0.04 1.69 1.29 3alcA16 LYS 47 HD3 -0.02 -0.23 -0.27 -0.04 1.68 1.12 3alcA16 LYS 47 HE2 -0.09 -0.06 -0.07 -0.04 2.99 2.73 3alcA16 LYS 47 HE3 -0.21 0.13 -0.10 -0.04 2.99 2.77 3alcA16 ASP 48 H 0.04 0.04 -0.02 -0.55 8.40 7.91 3alcA16 ASP 48 HA 0.03 0.19 0.58 -0.75 4.63 4.67 3alcA16 ASP 48 HB2 0.03 0.18 -0.28 -0.04 2.71 2.61 3alcA16 ASP 48 HB3 0.04 -0.09 0.11 -0.04 2.70 2.73 3alcA16 CYS 49 H 0.02 0.25 0.04 -0.55 8.50 8.27 3alcA16 CYS 49 HA 0.11 -0.06 0.60 -0.75 4.58 4.47 3alcA16 CYS 49 HB2 -0.01 0.07 0.22 -0.04 2.97 3.21 3alcA16 CYS 49 HB3 0.04 0.11 0.19 -0.04 2.97 3.28 3alcA16 THR 50 H 0.18 0.16 0.44 -0.55 8.28 8.51 3alcA16 THR 50 HA 0.07 0.21 0.79 -0.75 4.39 4.70 3alcA16 THR 50 HB 0.09 0.19 -0.18 -0.04 4.32 4.37 3alcA16 THR 50 HG23 0.15 0.05 0.06 -0.04 1.22 1.44 3alcA16 PHE 51 H 0.20 0.31 0.11 -0.55 8.34 8.40 3alcA16 PHE 51 HA 0.30 0.18 0.94 -0.75 4.62 5.28 3alcA16 PHE 51 HB2 -0.02 0.04 0.15 -0.04 3.15 3.29 3alcA16 PHE 51 HB3 -0.25 0.04 0.26 -0.04 3.06 3.07 3alcA16 PHE 51 HD2 0.21 0.05 -0.04 -0.04 7.28 7.45 3alcA16 PHE 51 HE2 0.18 -0.12 -0.13 -0.04 7.38 7.27 3alcA16 PHE 51 HZ 0.12 0.28 -0.15 -0.04 7.32 7.53 3alcA16 ASN 52 H 0.31 0.20 -0.44 -0.55 8.53 8.05 3alcA16 ASN 52 HA 0.07 0.14 0.43 -0.75 4.76 4.64 3alcA16 ASN 52 HB2 0.18 -0.02 0.08 -0.04 2.88 3.08 3alcA16 ASN 52 HB3 0.11 0.11 -0.05 -0.04 2.79 2.93 3alcA16 ASN 52 HD21 0.07 0.05 -0.01 -0.04 7.03 7.10 3alcA16 ASN 52 HD22 0.06 0.07 -0.02 -0.04 7.74 7.81 3alcA16 TRP 53 H 0.50 0.06 -0.16 -0.55 7.97 7.82 3alcA16 TRP 53 HA -0.01 0.16 0.37 -0.75 4.62 4.38 3alcA16 TRP 53 HB2 -0.06 0.12 0.02 -0.04 3.23 3.26 3alcA16 TRP 53 HB3 -0.01 0.00 0.10 -0.04 3.23 3.27 3alcA16 TRP 53 HD1 0.09 -0.15 0.19 -0.04 7.22 7.31 3alcA16 TRP 53 HE1 -0.56 -0.02 -0.00 -0.04 10.20 9.57 3alcA16 TRP 53 HE3 -0.12 -0.01 -0.14 -0.04 7.59 7.28 3alcA16 TRP 53 HZ2 -0.61 0.03 -0.04 -0.04 7.44 6.78 3alcA16 TRP 53 HZ3 -0.20 -0.04 -0.02 -0.04 7.13 6.83 3alcA16 TRP 53 HH2 -0.47 -0.02 0.05 -0.04 7.19 6.72 3alcA16 LEU 54 H -0.91 -0.03 -0.46 -0.55 8.37 6.43 3alcA16 LEU 54 HA -0.80 0.09 0.42 -0.75 4.35 3.31 3alcA16 LEU 54 HB2 -0.50 0.24 0.19 -0.04 1.64 1.53 3alcA16 LEU 54 HB3 -0.61 0.01 0.09 -0.04 1.64 1.09 3alcA16 LEU 54 HG -3.25 -0.17 0.06 -0.04 1.64 -1.77 3alcA16 LEU 54 HD13 -1.31 0.01 0.07 -0.04 0.93 -0.34 3alcA16 LEU 54 HD23 -2.50 0.03 -0.02 -0.04 0.89 -1.64 3alcA16 SER 55 H -0.15 0.21 -0.23 -0.55 8.46 7.74 3alcA16 SER 55 HA -0.08 0.09 0.55 -0.75 4.49 4.30 3alcA16 SER 55 HB2 -0.00 0.04 0.18 -0.04 3.95 4.13 3alcA16 SER 55 HB3 -0.02 0.02 0.13 -0.04 3.93 4.03 3alcA16 SER 56 H -0.03 0.49 -0.23 -0.55 8.46 8.14 3alcA16 SER 56 HA -0.01 -0.13 0.70 -0.75 4.49 4.29 3alcA16 SER 56 HB2 0.02 0.06 0.18 -0.04 3.95 4.17 3alcA16 SER 56 HB3 0.02 -0.17 0.09 -0.04 3.93 3.83 3alcA16 GLN 57 H -0.08 0.17 -0.69 -0.55 8.47 7.33 3alcA16 GLN 57 HA -0.02 0.14 0.56 -0.75 4.36 4.29 3alcA16 GLN 57 HB2 -0.11 -0.15 0.20 -0.04 2.15 2.05 3alcA16 GLN 57 HB3 -0.06 -0.01 0.05 -0.04 2.02 1.95 3alcA16 GLN 57 HG2 -0.04 0.09 0.01 -0.04 2.40 2.42 3alcA16 GLN 57 HG3 -0.20 -0.02 0.14 -0.04 2.39 2.27 3alcA16 GLN 57 HE21 -0.38 -0.05 0.03 -0.04 6.97 6.53 3alcA16 GLN 57 HE22 -0.23 0.02 0.10 -0.04 7.69 7.53 3alcA16 ARG 58 H -0.07 0.14 0.05 -0.55 8.46 8.03 3alcA16 ARG 58 HA -0.03 0.08 0.42 -0.75 4.34 4.06 3alcA16 ARG 58 HB2 -0.06 -0.03 0.15 -0.04 1.90 1.93 3alcA16 ARG 58 HB3 -0.04 0.02 0.05 -0.04 1.80 1.79 3alcA16 ARG 58 HG2 -0.03 0.03 -0.02 -0.04 1.67 1.61 3alcA16 ARG 58 HG3 -0.03 -0.00 0.07 -0.04 1.67 1.67 3alcA16 ARG 58 HD2 -0.04 -0.02 0.03 -0.04 3.22 3.15 3alcA16 ARG 58 HD3 -0.03 0.01 -0.00 -0.04 3.22 3.15 3alcA16 SER 59 H -0.04 0.11 -0.27 -0.55 8.46 7.72 3alcA16 SER 59 HA -0.01 0.17 0.74 -0.75 4.49 4.64 3alcA16 SER 59 HB2 -0.02 -0.04 0.09 -0.04 3.95 3.94 3alcA16 SER 59 HB3 -0.01 0.05 -0.05 -0.04 3.93 3.88 3alcA16 LYS 60 H -0.01 0.20 -0.11 -0.55 8.42 7.95 3alcA16 LYS 60 HA -0.00 -0.11 0.42 -0.75 4.32 3.87 3alcA16 LYS 60 HB2 0.01 0.13 0.09 -0.04 1.87 2.05 3alcA16 LYS 60 HB3 0.00 0.06 0.14 -0.04 1.79 1.95 3alcA16 LYS 60 HG2 -0.00 -0.04 0.08 -0.04 1.46 1.45 3alcA16 LYS 60 HG3 -0.00 0.02 0.07 -0.04 1.46 1.52 3alcA16 LYS 60 HD2 0.00 0.03 0.04 -0.04 1.69 1.72 3alcA16 LYS 60 HD3 0.00 0.00 0.04 -0.04 1.68 1.69 3alcA16 LYS 60 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.97 3alcA16 LYS 60 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 3alcA16 ASN 61 H -0.01 0.22 0.20 -0.55 8.53 8.39 3alcA16 ASN 61 HA -0.00 0.06 0.42 -0.75 4.76 4.49 3alcA16 ASN 61 HB2 -0.01 -0.14 -0.08 -0.04 2.88 2.62 3alcA16 ASN 61 HB3 0.01 -0.10 -0.06 -0.04 2.79 2.60 3alcA16 ASN 61 HD21 -0.02 0.67 0.25 -0.04 7.03 7.89 3alcA16 ASN 61 HD22 -0.02 -0.16 0.10 -0.04 7.74 7.62 3alcA16 SER 62 H 0.01 -0.04 -0.14 -0.55 8.46 7.75 3alcA16 SER 62 HA 0.02 -0.01 0.41 -0.75 4.49 4.15 3alcA16 SER 62 HB2 0.03 0.04 -0.02 -0.04 3.95 3.95 3alcA16 SER 62 HB3 0.03 0.04 0.01 -0.04 3.93 3.97 3alcA16 SER 63 H 0.01 0.01 0.06 -0.55 8.46 8.00 3alcA16 SER 63 HA 0.01 0.25 0.38 -0.75 4.49 4.38 3alcA16 SER 63 HB2 0.01 0.05 0.06 -0.04 3.95 4.02 3alcA16 SER 63 HB3 0.01 -0.03 0.09 -0.04 3.93 3.95