============================================================================= 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 -0.315 8.798 10.391 -99.200 -91.000 TRP 38 1.040 1.976 7.958 22.852 -99.200 -91.000 TRP6 38 1.020 3.774 8.805 21.531 -99.200 -91.000 TRP 47 1.040 12.477 -2.643 20.509 -99.200 -91.000 TRP6 47 1.020 13.757 -4.250 19.283 -99.200 -91.000 PHE 53 1.000 5.489 11.680 15.063 -99.200 -91.000 TRP 55 1.040 8.095 10.749 10.770 -99.200 -91.000 TRP6 55 1.020 6.234 10.479 9.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3alcA17 GLY -1 HA2 -0.00 -0.09 0.20 -0.51 4.01 3.61 3alcA17 GLY -1 HA3 -0.00 0.00 0.24 -0.51 4.01 3.74 3alcA17 SER 0 H -0.00 -0.17 0.10 -0.55 8.46 7.83 3alcA17 SER 0 HA -0.00 0.19 0.63 -0.75 4.49 4.55 3alcA17 SER 0 HB2 -0.00 0.15 -0.15 -0.04 3.95 3.91 3alcA17 SER 0 HB3 -0.00 -0.17 0.10 -0.04 3.93 3.82 3alcA17 MET 1 H -0.00 0.15 0.15 -0.55 8.47 8.22 3alcA17 MET 1 HA -0.00 0.13 0.44 -0.75 4.52 4.33 3alcA17 MET 1 HB2 -0.00 -0.04 0.13 -0.04 2.15 2.19 3alcA17 MET 1 HB3 -0.00 0.05 0.04 -0.04 2.03 2.07 3alcA17 MET 1 HG2 -0.00 0.04 0.03 -0.04 2.63 2.65 3alcA17 MET 1 HG3 -0.00 -0.04 0.08 -0.04 2.56 2.56 3alcA17 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 3alcA17 ALA 2 H -0.00 -0.06 -0.06 -0.55 8.40 7.73 3alcA17 ALA 2 HA -0.00 0.12 0.53 -0.75 4.34 4.24 3alcA17 ALA 2 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.43 3alcA17 ASP 3 H -0.00 0.00 -0.19 -0.55 8.40 7.66 3alcA17 ASP 3 HA -0.00 0.11 0.46 -0.75 4.63 4.44 3alcA17 ASP 3 HB2 -0.00 0.04 -0.03 -0.04 2.71 2.68 3alcA17 ASP 3 HB3 -0.00 0.07 -0.33 -0.04 2.70 2.40 3alcA17 THR 4 H -0.01 0.07 0.08 -0.55 8.28 7.88 3alcA17 THR 4 HA -0.00 0.33 0.87 -0.75 4.39 4.84 3alcA17 THR 4 HB -0.01 -0.01 0.01 -0.04 4.32 4.27 3alcA17 THR 4 HG23 -0.01 0.08 -0.08 -0.04 1.22 1.17 3alcA17 ARG 5 H -0.01 0.05 0.19 -0.55 8.46 8.13 3alcA17 ARG 5 HA -0.01 0.21 0.84 -0.75 4.34 4.62 3alcA17 ARG 5 HB2 -0.02 0.01 0.08 -0.04 1.90 1.92 3alcA17 ARG 5 HB3 -0.03 -0.03 0.07 -0.04 1.80 1.78 3alcA17 ARG 5 HG2 -0.02 0.06 -0.08 -0.04 1.67 1.59 3alcA17 ARG 5 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.60 3alcA17 ARG 5 HD2 -0.04 0.01 0.01 -0.04 3.22 3.16 3alcA17 ARG 5 HD3 -0.05 -0.06 -0.00 -0.04 3.22 3.07 3alcA17 ARG 6 H 0.01 0.17 0.02 -0.55 8.46 8.11 3alcA17 ARG 6 HA 0.00 0.22 0.83 -0.75 4.34 4.64 3alcA17 ARG 6 HB2 0.01 -0.01 0.13 -0.04 1.90 2.00 3alcA17 ARG 6 HB3 0.01 0.01 0.05 -0.04 1.80 1.82 3alcA17 ARG 6 HG2 0.00 0.08 -0.24 -0.04 1.67 1.46 3alcA17 ARG 6 HG3 0.00 -0.01 -0.60 -0.04 1.67 1.02 3alcA17 ARG 6 HD2 0.00 -0.00 -0.07 -0.04 3.22 3.11 3alcA17 ARG 6 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.09 3alcA17 ARG 7 H 0.00 0.17 -0.08 -0.55 8.46 8.01 3alcA17 ARG 7 HA 0.10 0.09 0.70 -0.75 4.34 4.48 3alcA17 ARG 7 HB2 -0.03 -0.03 0.02 -0.04 1.90 1.82 3alcA17 ARG 7 HB3 -0.03 0.02 0.06 -0.04 1.80 1.81 3alcA17 ARG 7 HG2 -0.14 0.06 -0.37 -0.04 1.67 1.17 3alcA17 ARG 7 HG3 0.22 0.02 -0.02 -0.04 1.67 1.85 3alcA17 ARG 7 HD2 -0.11 -0.01 -0.07 -0.04 3.22 2.99 3alcA17 ARG 7 HD3 -0.26 0.01 -0.08 -0.04 3.22 2.85 3alcA17 GLN 8 H 0.00 0.10 0.13 -0.55 8.47 8.15 3alcA17 GLN 8 HA 0.02 0.19 0.77 -0.75 4.36 4.58 3alcA17 GLN 8 HB2 -0.00 0.08 -0.20 -0.04 2.15 2.00 3alcA17 GLN 8 HB3 -0.03 -0.06 0.08 -0.04 2.02 1.97 3alcA17 GLN 8 HG2 0.03 -0.01 -0.04 -0.04 2.40 2.34 3alcA17 GLN 8 HG3 0.00 0.02 -0.05 -0.04 2.39 2.33 3alcA17 GLN 8 HE21 0.04 -0.01 -0.32 -0.04 6.97 6.63 3alcA17 GLN 8 HE22 -0.02 -0.05 -0.15 -0.04 7.69 7.43 3alcA17 ASN 9 H -0.12 0.10 0.17 -0.55 8.53 8.13 3alcA17 ASN 9 HA -0.05 0.06 0.56 -0.75 4.76 4.59 3alcA17 ASN 9 HB2 -0.19 0.00 0.08 -0.04 2.88 2.73 3alcA17 ASN 9 HB3 -0.22 0.04 0.16 -0.04 2.79 2.74 3alcA17 ASN 9 HD21 -1.59 0.02 -0.03 -0.04 7.03 5.39 3alcA17 ASN 9 HD22 -0.54 -0.03 0.10 -0.04 7.74 7.23 3alcA17 HIS 10 H 0.11 0.12 0.23 -0.55 8.41 8.33 3alcA17 HIS 10 HA 0.24 0.16 0.70 -0.75 4.63 4.99 3alcA17 HIS 10 HB2 0.04 -0.01 0.08 -0.04 3.26 3.33 3alcA17 HIS 10 HB3 0.09 0.13 0.00 -0.04 3.20 3.38 3alcA17 HIS 10 HD2 0.02 0.09 0.05 -0.04 6.97 7.08 3alcA17 HIS 10 HE1 0.01 -0.02 -0.08 -0.04 7.75 7.61 3alcA17 SER 11 H -0.03 -0.06 0.04 -0.55 8.46 7.86 3alcA17 SER 11 HA 0.14 -0.12 0.43 -0.75 4.49 4.19 3alcA17 SER 11 HB2 -0.14 0.02 0.01 -0.04 3.95 3.79 3alcA17 SER 11 HB3 -0.00 -0.13 0.29 -0.04 3.93 4.04 3alcA17 CYS 12 H 0.28 -0.09 0.24 -0.55 8.50 8.37 3alcA17 CYS 12 HA 0.87 0.19 0.46 -0.75 4.58 5.35 3alcA17 CYS 12 HB2 0.33 -0.02 0.29 -0.04 2.97 3.54 3alcA17 CYS 12 HB3 0.42 -0.02 0.23 -0.04 2.97 3.55 3alcA17 ASP 13 H 0.44 0.57 0.45 -0.55 8.40 9.32 3alcA17 ASP 13 HA -0.01 0.04 0.42 -0.75 4.63 4.33 3alcA17 ASP 13 HB2 0.22 0.03 0.34 -0.04 2.71 3.25 3alcA17 ASP 13 HB3 0.09 0.10 0.03 -0.04 2.70 2.88 3alcA17 PRO 14 HA -0.05 0.15 0.41 -0.51 4.44 4.45 3alcA17 PRO 14 HB2 -0.09 0.05 -0.07 -0.04 2.28 2.12 3alcA17 PRO 14 HB3 -0.03 0.11 0.09 -0.04 2.02 2.15 3alcA17 PRO 14 HG2 0.01 -0.13 -0.02 -0.04 2.03 1.85 3alcA17 PRO 14 HG3 0.02 0.00 -0.01 -0.04 2.03 2.01 3alcA17 PRO 14 HD2 0.11 -0.14 -0.17 -0.04 3.68 3.44 3alcA17 PRO 14 HD3 0.07 0.28 0.23 -0.04 3.65 4.19 3alcA17 CYS 15 H -0.05 0.12 -0.19 -0.55 8.50 7.83 3alcA17 CYS 15 HA -0.15 0.13 0.51 -0.75 4.58 4.32 3alcA17 CYS 15 HB2 -0.04 -0.02 0.07 -0.04 2.97 2.93 3alcA17 CYS 15 HB3 -0.07 0.08 -0.05 -0.04 2.97 2.89 3alcA17 ARG 16 H -0.18 0.53 -0.13 -0.55 8.46 8.13 3alcA17 ARG 16 HA -0.22 0.01 0.31 -0.75 4.34 3.69 3alcA17 ARG 16 HB2 -0.49 -0.03 0.01 -0.04 1.90 1.35 3alcA17 ARG 16 HB3 -0.56 0.16 -0.05 -0.04 1.80 1.31 3alcA17 ARG 16 HG2 -0.29 0.15 0.06 -0.04 1.67 1.55 3alcA17 ARG 16 HG3 -0.27 0.05 -0.17 -0.04 1.67 1.23 3alcA17 ARG 16 HD2 -0.98 0.00 -0.06 -0.04 3.22 2.14 3alcA17 ARG 16 HD3 -1.38 0.02 -0.16 -0.04 3.22 1.67 3alcA17 LYS 17 H -0.15 0.28 -0.48 -0.55 8.42 7.51 3alcA17 LYS 17 HA -0.10 0.06 0.43 -0.75 4.32 3.96 3alcA17 LYS 17 HB2 -0.09 0.10 0.12 -0.04 1.87 1.96 3alcA17 LYS 17 HB3 -0.07 -0.01 0.03 -0.04 1.79 1.70 3alcA17 LYS 17 HG2 -0.06 -0.03 0.03 -0.04 1.46 1.36 3alcA17 LYS 17 HG3 -0.10 0.08 0.11 -0.04 1.46 1.51 3alcA17 LYS 17 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.53 3alcA17 LYS 17 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.59 3alcA17 LYS 17 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 3alcA17 LYS 17 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 3alcA17 GLY 18 H -0.13 0.23 -0.19 -0.55 8.43 7.80 3alcA17 GLY 18 HA2 -0.10 0.12 0.58 -0.51 4.01 4.10 3alcA17 GLY 18 HA3 -0.14 -0.05 0.35 -0.51 4.01 3.66 3alcA17 LYS 19 H -0.11 0.27 -0.84 -0.55 8.42 7.19 3alcA17 LYS 19 HA -0.09 0.01 0.24 -0.75 4.32 3.73 3alcA17 LYS 19 HB2 -0.06 0.01 -0.43 -0.04 1.87 1.35 3alcA17 LYS 19 HB3 -0.05 -0.01 0.25 -0.04 1.79 1.94 3alcA17 LYS 19 HG2 -0.05 -0.07 0.07 -0.04 1.46 1.36 3alcA17 LYS 19 HG3 -0.06 0.04 0.03 -0.04 1.46 1.43 3alcA17 LYS 19 HD2 -0.04 0.02 -0.01 -0.04 1.69 1.62 3alcA17 LYS 19 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.62 3alcA17 LYS 19 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.89 3alcA17 LYS 19 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 3alcA17 ARG 20 H -0.11 0.77 -0.24 -0.55 8.46 8.33 3alcA17 ARG 20 HA -0.05 0.20 0.87 -0.75 4.34 4.61 3alcA17 ARG 20 HB2 -0.12 -0.18 0.04 -0.04 1.90 1.60 3alcA17 ARG 20 HB3 -0.06 -0.06 -0.10 -0.04 1.80 1.54 3alcA17 ARG 20 HG2 -0.11 0.28 -0.43 -0.04 1.67 1.37 3alcA17 ARG 20 HG3 -0.20 -0.06 -0.08 -0.04 1.67 1.29 3alcA17 ARG 20 HD2 -0.03 -0.10 -0.03 -0.04 3.22 3.02 3alcA17 ARG 20 HD3 -0.03 0.07 0.01 -0.04 3.22 3.23 3alcA17 ARG 21 H -0.01 0.27 0.11 -0.55 8.46 8.27 3alcA17 ARG 21 HA -0.01 0.02 0.83 -0.75 4.34 4.42 3alcA17 ARG 21 HB2 0.02 0.03 0.12 -0.04 1.90 2.02 3alcA17 ARG 21 HB3 0.02 0.03 0.06 -0.04 1.80 1.87 3alcA17 ARG 21 HG2 -0.03 -0.02 -0.13 -0.04 1.67 1.44 3alcA17 ARG 21 HG3 -0.02 0.06 -0.08 -0.04 1.67 1.59 3alcA17 ARG 21 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 3alcA17 ARG 21 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 3alcA17 CYS 22 H 0.07 0.09 0.18 -0.55 8.50 8.29 3alcA17 CYS 22 HA 0.10 0.30 0.97 -0.75 4.58 5.19 3alcA17 CYS 22 HB2 0.25 -0.26 0.25 -0.04 2.97 3.17 3alcA17 CYS 22 HB3 0.13 -0.03 0.10 -0.04 2.97 3.13 3alcA17 ASP 23 H 0.22 -0.06 0.22 -0.55 8.40 8.23 3alcA17 ASP 23 HA 0.09 0.22 0.45 -0.75 4.63 4.64 3alcA17 ASP 23 HB2 0.49 -0.07 0.04 -0.04 2.71 3.12 3alcA17 ASP 23 HB3 0.17 0.14 0.07 -0.04 2.70 3.04 3alcA17 ALA 24 H 0.36 -0.23 -0.06 -0.55 8.40 7.93 3alcA17 ALA 24 HA -0.78 0.03 0.29 -0.75 4.34 3.13 3alcA17 ALA 24 HB3 0.41 -0.05 0.09 -0.04 1.41 1.82 3alcA17 PRO 25 HA -0.03 0.22 0.45 -0.51 4.44 4.57 3alcA17 PRO 25 HB2 -0.08 -0.25 0.17 -0.04 2.28 2.08 3alcA17 PRO 25 HB3 -0.14 0.18 0.10 -0.04 2.02 2.13 3alcA17 PRO 25 HG2 -0.25 -0.15 -0.38 -0.04 2.03 1.21 3alcA17 PRO 25 HG3 -0.33 0.16 -0.06 -0.04 2.03 1.76 3alcA17 PRO 25 HD2 -0.84 -0.07 0.00 -0.04 3.68 2.73 3alcA17 PRO 25 HD3 -0.74 0.23 0.04 -0.04 3.65 3.14 3alcA17 GLU 26 H 0.02 0.20 0.12 -0.55 8.60 8.40 3alcA17 GLU 26 HA 0.14 0.21 0.61 -0.75 4.29 4.50 3alcA17 GLU 26 HB2 0.05 0.02 -0.02 -0.04 2.09 2.09 3alcA17 GLU 26 HB3 0.06 0.05 0.11 -0.04 1.99 2.17 3alcA17 GLU 26 HG2 0.25 0.08 -0.00 -0.04 2.34 2.62 3alcA17 GLU 26 HG3 0.20 -0.05 -0.02 -0.04 2.34 2.43 3alcA17 ASN 27 H 0.03 0.04 -0.31 -0.55 8.53 7.74 3alcA17 ASN 27 HA 0.07 0.26 0.84 -0.75 4.76 5.18 3alcA17 ASN 27 HB2 -0.02 -0.06 0.14 -0.04 2.88 2.91 3alcA17 ASN 27 HB3 0.00 0.13 -0.09 -0.04 2.79 2.79 3alcA17 ASN 27 HD21 -0.04 0.01 -0.05 -0.04 7.03 6.91 3alcA17 ASN 27 HD22 -0.07 0.09 -0.09 -0.04 7.74 7.64 3alcA17 ARG 28 H 0.18 0.37 -0.39 -0.55 8.46 8.07 3alcA17 ARG 28 HA -0.78 0.07 0.27 -0.75 4.34 3.14 3alcA17 ARG 28 HB2 -0.76 -0.07 -0.00 -0.04 1.90 1.02 3alcA17 ARG 28 HB3 -1.12 0.16 -0.04 -0.04 1.80 0.76 3alcA17 ARG 28 HG2 -0.34 0.01 -0.33 -0.04 1.67 0.97 3alcA17 ARG 28 HG3 0.19 0.05 -0.29 -0.04 1.67 1.58 3alcA17 ARG 28 HD2 -0.71 -0.09 -0.20 -0.04 3.22 2.17 3alcA17 ARG 28 HD3 -2.94 0.05 -0.17 -0.04 3.22 0.12 3alcA17 ASN 29 H -0.07 0.10 -0.41 -0.55 8.53 7.60 3alcA17 ASN 29 HA 0.05 0.15 0.41 -0.75 4.76 4.62 3alcA17 ASN 29 HB2 -0.01 0.01 0.05 -0.04 2.88 2.90 3alcA17 ASN 29 HB3 0.01 -0.02 0.06 -0.04 2.79 2.80 3alcA17 ASN 29 HD21 0.01 -0.02 0.01 -0.04 7.03 6.98 3alcA17 ASN 29 HD22 0.02 0.05 -0.01 -0.04 7.74 7.75 3alcA17 GLU 30 H -0.01 0.06 -0.17 -0.55 8.60 7.94 3alcA17 GLU 30 HA 0.02 0.09 0.37 -0.75 4.29 4.01 3alcA17 GLU 30 HB2 -0.01 -0.07 0.13 -0.04 2.09 2.10 3alcA17 GLU 30 HB3 -0.02 0.05 -0.05 -0.04 1.99 1.93 3alcA17 GLU 30 HG2 0.01 0.00 0.04 -0.04 2.34 2.34 3alcA17 GLU 30 HG3 -0.00 0.03 0.02 -0.04 2.34 2.35 3alcA17 ALA 31 H -0.07 0.27 -0.72 -0.55 8.40 7.34 3alcA17 ALA 31 HA -0.05 0.06 0.28 -0.75 4.34 3.87 3alcA17 ALA 31 HB3 -0.48 0.06 -0.03 -0.04 1.41 0.93 3alcA17 ASN 32 H 0.21 0.42 -0.32 -0.55 8.53 8.29 3alcA17 ASN 32 HA 0.25 0.16 0.20 -0.75 4.76 4.61 3alcA17 ASN 32 HB2 0.12 0.25 0.19 -0.04 2.88 3.40 3alcA17 ASN 32 HB3 0.09 0.01 -0.01 -0.04 2.79 2.83 3alcA17 ASN 32 HD21 0.42 0.42 0.16 -0.04 7.03 7.99 3alcA17 ASN 32 HD22 0.35 -0.02 -0.06 -0.04 7.74 7.97 3alcA17 GLU 33 H 0.08 0.20 -0.32 -0.55 8.60 8.01 3alcA17 GLU 33 HA 0.04 0.06 0.41 -0.75 4.29 4.04 3alcA17 GLU 33 HB2 0.03 0.08 0.16 -0.04 2.09 2.32 3alcA17 GLU 33 HB3 0.03 -0.01 0.02 -0.04 1.99 1.98 3alcA17 GLU 33 HG2 0.03 0.01 0.00 -0.04 2.34 2.34 3alcA17 GLU 33 HG3 0.04 0.07 0.03 -0.04 2.34 2.44 3alcA17 ASN 34 H 0.05 0.65 -0.07 -0.55 8.53 8.61 3alcA17 ASN 34 HA 0.03 0.01 0.43 -0.75 4.76 4.47 3alcA17 ASN 34 HB2 0.03 -0.00 0.09 -0.04 2.88 2.95 3alcA17 ASN 34 HB3 0.03 -0.03 -0.03 -0.04 2.79 2.71 3alcA17 ASN 34 HD21 -0.01 0.03 -0.25 -0.04 7.03 6.76 3alcA17 ASN 34 HD22 -0.01 -0.08 -0.05 -0.04 7.74 7.56 3alcA17 GLY 35 H 0.13 0.55 -0.30 -0.55 8.43 8.26 3alcA17 GLY 35 HA2 0.09 0.05 0.28 -0.51 4.01 3.91 3alcA17 GLY 35 HA3 0.09 0.08 0.79 -0.51 4.01 4.45 3alcA17 TRP 36 H 0.20 0.41 0.28 -0.55 7.97 8.31 3alcA17 TRP 36 HA 0.00 0.08 0.48 -0.75 4.62 4.43 3alcA17 TRP 36 HB2 0.01 0.17 -0.49 -0.04 3.23 2.88 3alcA17 TRP 36 HB3 -0.01 -0.15 -0.91 -0.04 3.23 2.13 3alcA17 TRP 36 HD1 0.02 0.18 0.00 -0.04 7.22 7.38 3alcA17 TRP 36 HE1 0.03 -0.10 -0.13 -0.04 10.20 9.95 3alcA17 TRP 36 HE3 -0.04 0.20 -0.21 -0.04 7.59 7.49 3alcA17 TRP 36 HZ2 0.04 -0.24 -0.01 -0.04 7.44 7.19 3alcA17 TRP 36 HZ3 -0.15 0.10 -0.17 -0.04 7.13 6.86 3alcA17 TRP 36 HH2 -0.08 -0.07 0.01 -0.04 7.19 7.01 3alcA17 VAL 37 H -1.45 -0.02 0.03 -0.55 8.24 6.25 3alcA17 VAL 37 HA -0.13 0.13 0.51 -0.75 4.13 3.89 3alcA17 VAL 37 HB -0.14 0.24 0.01 -0.04 2.12 2.20 3alcA17 VAL 37 HG13 -0.33 -0.02 -0.12 -0.04 0.97 0.46 3alcA17 VAL 37 HG23 -0.18 -0.01 -0.11 -0.04 0.95 0.61 3alcA17 SER 38 H -1.31 0.24 0.16 -0.55 8.46 7.00 3alcA17 SER 38 HA -1.03 0.02 0.58 -0.75 4.49 3.31 3alcA17 SER 38 HB2 -0.24 -0.10 -0.05 -0.04 3.95 3.53 3alcA17 SER 38 HB3 -0.28 0.13 0.08 -0.04 3.93 3.83 3alcA17 CYS 39 H -0.07 0.10 0.19 -0.55 8.50 8.17 3alcA17 CYS 39 HA 0.34 0.13 0.48 -0.75 4.58 4.77 3alcA17 CYS 39 HB2 0.26 -0.07 0.27 -0.04 2.97 3.38 3alcA17 CYS 39 HB3 0.48 0.07 0.25 -0.04 2.97 3.74 3alcA17 SER 40 H 0.15 0.11 0.25 -0.55 8.46 8.42 3alcA17 SER 40 HA 0.04 0.19 0.38 -0.75 4.49 4.34 3alcA17 SER 40 HB2 0.09 0.12 0.04 -0.04 3.95 4.17 3alcA17 SER 40 HB3 0.08 0.09 0.17 -0.04 3.93 4.24 3alcA17 ASN 41 H 0.10 -0.07 -0.39 -0.55 8.53 7.63 3alcA17 ASN 41 HA 0.27 0.20 0.39 -0.75 4.76 4.87 3alcA17 ASN 41 HB2 0.02 -0.20 0.04 -0.04 2.88 2.70 3alcA17 ASN 41 HB3 -0.15 0.11 -0.08 -0.04 2.79 2.63 3alcA17 ASN 41 HD21 0.04 0.10 -0.07 -0.04 7.03 7.06 3alcA17 ASN 41 HD22 0.07 0.06 -0.04 -0.04 7.74 7.80 3alcA17 CYS 42 H 0.05 -0.01 -0.12 -0.55 8.50 7.86 3alcA17 CYS 42 HA 0.06 -0.05 0.34 -0.75 4.58 4.17 3alcA17 CYS 42 HB2 -0.05 0.02 0.05 -0.04 2.97 2.96 3alcA17 CYS 42 HB3 -0.03 0.13 -0.11 -0.04 2.97 2.91 3alcA17 LYS 43 H -0.00 0.49 -0.38 -0.55 8.42 7.98 3alcA17 LYS 43 HA -0.03 0.08 0.40 -0.75 4.32 4.03 3alcA17 LYS 43 HB2 -0.03 -0.02 0.01 -0.04 1.87 1.79 3alcA17 LYS 43 HB3 -0.04 0.05 -0.05 -0.04 1.79 1.71 3alcA17 LYS 43 HG2 -0.12 0.02 -0.05 -0.04 1.46 1.28 3alcA17 LYS 43 HG3 -0.18 -0.09 -0.14 -0.04 1.46 1.00 3alcA17 LYS 43 HD2 -0.24 -0.09 -0.02 -0.04 1.69 1.31 3alcA17 LYS 43 HD3 -0.16 -0.00 -0.06 -0.04 1.68 1.42 3alcA17 LYS 43 HE2 -0.08 0.00 -0.03 -0.04 2.99 2.84 3alcA17 LYS 43 HE3 -0.05 0.02 -0.04 -0.04 2.99 2.87 3alcA17 ARG 44 H 0.14 0.39 -0.22 -0.55 8.46 8.22 3alcA17 ARG 44 HA -0.01 0.06 0.51 -0.75 4.34 4.15 3alcA17 ARG 44 HB2 0.09 -0.06 0.12 -0.04 1.90 2.00 3alcA17 ARG 44 HB3 0.39 0.01 0.30 -0.04 1.80 2.46 3alcA17 ARG 44 HG2 -0.80 0.03 -0.39 -0.04 1.67 0.47 3alcA17 ARG 44 HG3 -0.27 0.00 -0.05 -0.04 1.67 1.31 3alcA17 ARG 44 HD2 0.50 -0.08 -0.04 -0.04 3.22 3.56 3alcA17 ARG 44 HD3 -0.23 0.00 -0.06 -0.04 3.22 2.90 3alcA17 TRP 45 H 0.55 0.66 0.08 -0.55 7.97 8.72 3alcA17 TRP 45 HA -0.01 0.16 0.64 -0.75 4.62 4.65 3alcA17 TRP 45 HB2 -0.00 -0.10 -0.11 -0.04 3.23 2.97 3alcA17 TRP 45 HB3 -0.00 0.02 0.01 -0.04 3.23 3.22 3alcA17 TRP 45 HD1 -0.00 0.17 0.18 -0.04 7.22 7.53 3alcA17 TRP 45 HE1 0.00 -0.04 -0.03 -0.04 10.20 10.09 3alcA17 TRP 45 HE3 -0.00 0.03 -0.02 -0.04 7.59 7.55 3alcA17 TRP 45 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.36 3alcA17 TRP 45 HZ3 -0.00 0.01 -0.02 -0.04 7.13 7.08 3alcA17 TRP 45 HH2 -0.00 0.01 -0.02 -0.04 7.19 7.14 3alcA17 ASN 46 H 0.15 0.11 -0.49 -0.55 8.53 7.76 3alcA17 ASN 46 HA 0.04 0.09 0.38 -0.75 4.76 4.52 3alcA17 ASN 46 HB2 0.06 0.20 -0.20 -0.04 2.88 2.89 3alcA17 ASN 46 HB3 0.03 -0.06 0.20 -0.04 2.79 2.93 3alcA17 ASN 46 HD21 0.02 -0.06 -0.55 -0.04 7.03 6.40 3alcA17 ASN 46 HD22 -0.01 0.00 -0.05 -0.04 7.74 7.65 3alcA17 LYS 47 H 0.07 0.08 0.08 -0.55 8.42 8.10 3alcA17 LYS 47 HA 0.05 0.29 0.64 -0.75 4.32 4.55 3alcA17 LYS 47 HB2 0.02 -0.26 0.10 -0.04 1.87 1.68 3alcA17 LYS 47 HB3 -0.00 0.06 0.06 -0.04 1.79 1.86 3alcA17 LYS 47 HG2 0.07 0.17 -0.23 -0.04 1.46 1.42 3alcA17 LYS 47 HG3 0.17 -0.02 -0.35 -0.04 1.46 1.22 3alcA17 LYS 47 HD2 -0.30 0.09 -0.27 -0.04 1.69 1.18 3alcA17 LYS 47 HD3 -0.06 -0.25 -0.41 -0.04 1.68 0.91 3alcA17 LYS 47 HE2 -0.12 -0.06 -0.11 -0.04 2.99 2.66 3alcA17 LYS 47 HE3 -0.28 0.14 -0.12 -0.04 2.99 2.69 3alcA17 ASP 48 H 0.02 0.04 -0.01 -0.55 8.40 7.89 3alcA17 ASP 48 HA 0.01 0.17 0.55 -0.75 4.63 4.61 3alcA17 ASP 48 HB2 0.02 0.21 -0.24 -0.04 2.71 2.66 3alcA17 ASP 48 HB3 0.03 -0.08 0.09 -0.04 2.70 2.70 3alcA17 CYS 49 H -0.01 0.25 0.08 -0.55 8.50 8.27 3alcA17 CYS 49 HA 0.09 -0.08 0.63 -0.75 4.58 4.47 3alcA17 CYS 49 HB2 -0.09 0.04 0.28 -0.04 2.97 3.16 3alcA17 CYS 49 HB3 -0.01 0.19 0.24 -0.04 2.97 3.36 3alcA17 THR 50 H 0.17 0.16 0.44 -0.55 8.28 8.50 3alcA17 THR 50 HA 0.04 0.22 0.79 -0.75 4.39 4.69 3alcA17 THR 50 HB 0.07 0.18 -0.16 -0.04 4.32 4.38 3alcA17 THR 50 HG23 0.14 0.05 0.04 -0.04 1.22 1.40 3alcA17 PHE 51 H 0.18 0.32 0.10 -0.55 8.34 8.39 3alcA17 PHE 51 HA 0.32 0.18 0.96 -0.75 4.62 5.33 3alcA17 PHE 51 HB2 -0.02 0.06 0.11 -0.04 3.15 3.27 3alcA17 PHE 51 HB3 -0.27 0.00 0.23 -0.04 3.06 2.98 3alcA17 PHE 51 HD2 0.23 0.07 -0.06 -0.04 7.28 7.47 3alcA17 PHE 51 HE2 0.19 -0.17 -0.17 -0.04 7.38 7.18 3alcA17 PHE 51 HZ 0.13 0.18 -0.15 -0.04 7.32 7.44 3alcA17 ASN 52 H 0.31 0.20 -0.36 -0.55 8.53 8.13 3alcA17 ASN 52 HA 0.07 0.18 0.44 -0.75 4.76 4.69 3alcA17 ASN 52 HB2 0.18 -0.05 0.09 -0.04 2.88 3.07 3alcA17 ASN 52 HB3 0.11 0.12 -0.04 -0.04 2.79 2.95 3alcA17 ASN 52 HD21 0.07 0.03 -0.00 -0.04 7.03 7.09 3alcA17 ASN 52 HD22 0.06 0.07 0.00 -0.04 7.74 7.82 3alcA17 TRP 53 H 0.51 0.05 -0.16 -0.55 7.97 7.82 3alcA17 TRP 53 HA -0.01 0.16 0.37 -0.75 4.62 4.39 3alcA17 TRP 53 HB2 -0.05 0.10 0.02 -0.04 3.23 3.26 3alcA17 TRP 53 HB3 -0.01 0.01 0.10 -0.04 3.23 3.29 3alcA17 TRP 53 HD1 0.11 -0.16 0.18 -0.04 7.22 7.32 3alcA17 TRP 53 HE1 -0.55 -0.01 0.00 -0.04 10.20 9.59 3alcA17 TRP 53 HE3 -0.12 -0.00 -0.14 -0.04 7.59 7.29 3alcA17 TRP 53 HZ2 -0.59 0.07 -0.03 -0.04 7.44 6.85 3alcA17 TRP 53 HZ3 -0.19 -0.09 0.00 -0.04 7.13 6.81 3alcA17 TRP 53 HH2 -0.43 0.02 0.03 -0.04 7.19 6.77 3alcA17 LEU 54 H -0.88 -0.03 -0.47 -0.55 8.37 6.45 3alcA17 LEU 54 HA -0.79 0.09 0.45 -0.75 4.35 3.36 3alcA17 LEU 54 HB2 -0.48 0.21 0.18 -0.04 1.64 1.51 3alcA17 LEU 54 HB3 -0.60 0.01 0.09 -0.04 1.64 1.09 3alcA17 LEU 54 HG -3.28 -0.16 0.05 -0.04 1.64 -1.79 3alcA17 LEU 54 HD13 -1.25 0.02 0.05 -0.04 0.93 -0.28 3alcA17 LEU 54 HD23 -2.50 0.03 -0.03 -0.04 0.89 -1.65 3alcA17 SER 55 H -0.15 0.32 -0.13 -0.55 8.46 7.96 3alcA17 SER 55 HA -0.08 -0.27 0.65 -0.75 4.49 4.03 3alcA17 SER 55 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.92 3alcA17 SER 55 HB3 -0.00 0.11 0.09 -0.04 3.93 4.09 3alcA17 SER 56 H -0.04 0.36 -0.35 -0.55 8.46 7.89 3alcA17 SER 56 HA -0.01 0.13 0.69 -0.75 4.49 4.54 3alcA17 SER 56 HB2 0.03 -0.05 0.04 -0.04 3.95 3.93 3alcA17 SER 56 HB3 0.04 0.02 0.06 -0.04 3.93 4.01 3alcA17 GLN 57 H -0.08 0.17 -0.56 -0.55 8.47 7.46 3alcA17 GLN 57 HA -0.02 0.14 0.55 -0.75 4.36 4.28 3alcA17 GLN 57 HB2 -0.12 0.05 0.18 -0.04 2.15 2.22 3alcA17 GLN 57 HB3 -0.06 -0.10 0.19 -0.04 2.02 2.01 3alcA17 GLN 57 HG2 -0.04 0.06 0.06 -0.04 2.40 2.45 3alcA17 GLN 57 HG3 -0.19 -0.01 0.24 -0.04 2.39 2.39 3alcA17 GLN 57 HE21 0.10 0.08 -0.24 -0.04 6.97 6.87 3alcA17 GLN 57 HE22 -0.54 -0.05 -0.09 -0.04 7.69 6.97 3alcA17 ARG 58 H -0.05 0.10 0.09 -0.55 8.46 8.05 3alcA17 ARG 58 HA -0.02 0.20 0.55 -0.75 4.34 4.30 3alcA17 ARG 58 HB2 -0.03 -0.04 0.09 -0.04 1.90 1.87 3alcA17 ARG 58 HB3 -0.02 0.02 0.18 -0.04 1.80 1.93 3alcA17 ARG 58 HG2 -0.02 0.07 -0.07 -0.04 1.67 1.61 3alcA17 ARG 58 HG3 -0.02 -0.06 0.02 -0.04 1.67 1.57 3alcA17 ARG 58 HD2 -0.02 -0.06 -0.04 -0.04 3.22 3.06 3alcA17 ARG 58 HD3 -0.01 0.02 0.01 -0.04 3.22 3.19 3alcA17 SER 59 H -0.06 0.19 -0.99 -0.55 8.46 7.06 3alcA17 SER 59 HA -0.04 0.05 0.40 -0.75 4.49 4.15 3alcA17 SER 59 HB2 -0.05 0.17 -0.22 -0.04 3.95 3.82 3alcA17 SER 59 HB3 -0.08 -0.06 -0.10 -0.04 3.93 3.65 3alcA17 LYS 60 H -0.03 0.15 0.02 -0.55 8.42 8.01 3alcA17 LYS 60 HA -0.04 0.29 0.57 -0.75 4.32 4.39 3alcA17 LYS 60 HB2 -0.02 -0.01 0.19 -0.04 1.87 1.99 3alcA17 LYS 60 HB3 -0.02 -0.12 0.07 -0.04 1.79 1.68 3alcA17 LYS 60 HG2 -0.02 0.22 0.05 -0.04 1.46 1.67 3alcA17 LYS 60 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.43 3alcA17 LYS 60 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 3alcA17 LYS 60 HD3 -0.01 -0.06 0.04 -0.04 1.68 1.61 3alcA17 LYS 60 HE2 -0.01 0.06 0.01 -0.04 2.99 3.01 3alcA17 LYS 60 HE3 -0.01 0.01 0.00 -0.04 2.99 2.96 3alcA17 ASN 61 H -0.10 0.65 0.25 -0.55 8.53 8.79 3alcA17 ASN 61 HA -0.06 0.05 0.27 -0.75 4.76 4.27 3alcA17 ASN 61 HB2 -0.16 0.02 0.04 -0.04 2.88 2.74 3alcA17 ASN 61 HB3 -0.19 0.09 -0.36 -0.04 2.79 2.28 3alcA17 ASN 61 HD21 0.15 -0.14 -0.10 -0.04 7.03 6.90 3alcA17 ASN 61 HD22 -0.00 0.06 0.01 -0.04 7.74 7.76 3alcA17 SER 62 H -0.03 0.08 -0.38 -0.55 8.46 7.58 3alcA17 SER 62 HA 0.00 0.19 0.70 -0.75 4.49 4.63 3alcA17 SER 62 HB2 0.04 -0.07 0.03 -0.04 3.95 3.91 3alcA17 SER 62 HB3 0.03 0.03 0.08 -0.04 3.93 4.02 3alcA17 SER 63 H -0.01 0.30 -0.18 -0.55 8.46 8.03 3alcA17 SER 63 HA -0.00 0.11 0.25 -0.75 4.49 4.10 3alcA17 SER 63 HB2 -0.00 0.03 0.07 -0.04 3.95 4.00 3alcA17 SER 63 HB3 -0.01 0.02 0.07 -0.04 3.93 3.97