============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 2 0.840 17.551 0.231 -0.255 -99.200 -91.000 TYR 15 0.840 2.380 11.309 3.306 -99.200 -91.000 HIS 18 0.900 11.997 5.242 10.726 -99.200 -91.000 TRP 21 1.040 0.796 10.999 6.328 -99.200 -91.000 TRP6 21 1.020 2.204 9.175 6.635 -99.200 -91.000 TYR 33 0.840 2.056 12.719 14.507 -99.200 -91.000 TRP 35 1.040 5.608 6.806 12.685 -99.200 -91.000 TRP6 35 1.020 4.097 6.350 14.385 -99.200 -91.000 HIS 44 0.900 -0.314 9.367 16.659 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tpnA17 SER 1 HA -0.70 -0.10 0.23 -0.75 4.49 3.17 1tpnA17 SER 1 HB2 -0.14 -0.01 -0.10 -0.04 3.95 3.66 1tpnA17 SER 1 HB3 -0.19 -0.02 0.03 -0.04 3.93 3.72 1tpnA17 TYR 2 H -0.86 0.12 0.12 -0.55 8.29 7.12 1tpnA17 TYR 2 HA 0.00 0.19 0.83 -0.75 4.56 4.82 1tpnA17 TYR 2 HB2 0.00 0.07 -0.05 -0.04 3.06 3.04 1tpnA17 TYR 2 HB3 0.01 0.04 0.05 -0.04 2.98 3.04 1tpnA17 TYR 2 HD2 0.00 0.04 -0.18 -0.04 7.15 6.97 1tpnA17 TYR 2 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 1tpnA17 GLN 3 H 0.13 0.16 0.17 -0.55 8.47 8.38 1tpnA17 GLN 3 HA 0.04 0.06 0.78 -0.75 4.36 4.49 1tpnA17 GLN 3 HB2 0.05 0.01 0.22 -0.04 2.15 2.39 1tpnA17 GLN 3 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 1tpnA17 GLN 3 HG2 0.01 -0.01 0.05 -0.04 2.40 2.41 1tpnA17 GLN 3 HG3 0.02 -0.01 -0.05 -0.04 2.39 2.31 1tpnA17 GLN 3 HE21 0.03 -0.00 0.04 -0.04 6.97 6.99 1tpnA17 GLN 3 HE22 0.02 0.00 0.02 -0.04 7.69 7.68 1tpnA17 VAL 4 H 0.04 0.03 0.26 -0.55 8.24 8.02 1tpnA17 VAL 4 HA 0.02 0.19 0.63 -0.75 4.13 4.21 1tpnA17 VAL 4 HB 0.05 -0.09 0.12 -0.04 2.12 2.16 1tpnA17 VAL 4 HG13 0.05 0.05 -0.01 -0.04 0.97 1.02 1tpnA17 VAL 4 HG23 0.14 0.01 -0.26 -0.04 0.95 0.80 1tpnA17 ILE 5 H 0.01 -0.05 0.22 -0.55 8.25 7.88 1tpnA17 ILE 5 HA 0.00 0.33 0.96 -0.75 4.18 4.72 1tpnA17 ILE 5 HB -0.06 0.00 0.05 -0.04 1.89 1.85 1tpnA17 ILE 5 HG12 -0.01 -0.00 0.06 -0.04 1.49 1.50 1tpnA17 ILE 5 HG13 -0.01 -0.05 0.08 -0.04 1.21 1.19 1tpnA17 ILE 5 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.73 1tpnA17 ILE 5 HD13 -0.04 0.00 -0.11 -0.04 0.88 0.69 1tpnA17 CYS 6 H -0.06 0.56 0.20 -0.55 8.50 8.66 1tpnA17 CYS 6 HA 0.02 0.16 0.76 -0.75 4.58 4.76 1tpnA17 CYS 6 HB2 0.08 0.10 -0.08 -0.04 2.97 3.03 1tpnA17 CYS 6 HB3 0.13 0.05 -0.14 -0.04 2.97 2.97 1tpnA17 ARG 7 H -0.01 0.22 0.02 -0.55 8.46 8.14 1tpnA17 ARG 7 HA -0.13 0.09 0.62 -0.75 4.34 4.17 1tpnA17 ARG 7 HB2 -0.05 0.01 0.01 -0.04 1.90 1.83 1tpnA17 ARG 7 HB3 -0.02 0.02 0.13 -0.04 1.80 1.89 1tpnA17 ARG 7 HG2 -0.04 -0.03 -0.39 -0.04 1.67 1.17 1tpnA17 ARG 7 HG3 -0.08 0.01 -0.16 -0.04 1.67 1.40 1tpnA17 ARG 7 HD2 -0.05 0.02 -0.09 -0.04 3.22 3.07 1tpnA17 ARG 7 HD3 -0.03 -0.00 -0.05 -0.04 3.22 3.10 1tpnA17 ASP 8 H -0.13 0.49 0.17 -0.55 8.40 8.38 1tpnA17 ASP 8 HA 0.13 0.15 0.79 -0.75 4.63 4.95 1tpnA17 ASP 8 HB2 0.23 0.09 0.04 -0.04 2.71 3.02 1tpnA17 ASP 8 HB3 0.11 -0.01 0.23 -0.04 2.70 2.99 1tpnA17 GLU 9 H 0.06 0.29 0.15 -0.55 8.60 8.56 1tpnA17 GLU 9 HA 0.01 0.15 0.60 -0.75 4.29 4.28 1tpnA17 GLU 9 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 1tpnA17 GLU 9 HB3 0.01 0.04 0.04 -0.04 1.99 2.04 1tpnA17 GLU 9 HG2 0.04 -0.08 0.08 -0.04 2.34 2.34 1tpnA17 GLU 9 HG3 0.03 0.05 -0.26 -0.04 2.34 2.12 1tpnA17 LYS 10 H 0.09 0.04 -0.23 -0.55 8.42 7.77 1tpnA17 LYS 10 HA 0.04 0.19 0.57 -0.75 4.32 4.38 1tpnA17 LYS 10 HB2 0.12 -0.07 0.03 -0.04 1.87 1.91 1tpnA17 LYS 10 HB3 0.08 0.08 -0.05 -0.04 1.79 1.87 1tpnA17 LYS 10 HG2 0.04 0.05 -0.00 -0.04 1.46 1.52 1tpnA17 LYS 10 HG3 0.04 0.00 -0.05 -0.04 1.46 1.42 1tpnA17 LYS 10 HD2 0.07 -0.08 -0.02 -0.04 1.69 1.62 1tpnA17 LYS 10 HD3 0.06 0.04 -0.05 -0.04 1.68 1.69 1tpnA17 LYS 10 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 1tpnA17 LYS 10 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 1tpnA17 THR 11 H 0.07 -0.17 -0.33 -0.55 8.28 7.30 1tpnA17 THR 11 HA 0.04 0.24 0.78 -0.75 4.39 4.70 1tpnA17 THR 11 HB 0.10 0.07 0.02 -0.04 4.32 4.46 1tpnA17 THR 11 HG23 0.22 -0.01 -0.15 -0.04 1.22 1.24 1tpnA17 GLN 12 H 0.01 -0.13 0.01 -0.55 8.47 7.81 1tpnA17 GLN 12 HA -0.04 0.02 0.35 -0.75 4.36 3.93 1tpnA17 GLN 12 HB2 -0.01 -0.01 -0.51 -0.04 2.15 1.57 1tpnA17 GLN 12 HB3 -0.04 0.08 0.35 -0.04 2.02 2.38 1tpnA17 GLN 12 HG2 -0.02 -0.02 0.02 -0.04 2.40 2.33 1tpnA17 GLN 12 HG3 -0.03 -0.01 0.02 -0.04 2.39 2.34 1tpnA17 GLN 12 HE21 -0.06 -0.05 0.03 -0.04 6.97 6.85 1tpnA17 GLN 12 HE22 -0.05 0.02 0.09 -0.04 7.69 7.71 1tpnA17 MET 13 H -0.13 0.20 0.10 -0.55 8.47 8.10 1tpnA17 MET 13 HA -0.25 0.16 0.86 -0.75 4.52 4.53 1tpnA17 MET 13 HB2 -0.18 0.12 -0.22 -0.04 2.15 1.83 1tpnA17 MET 13 HB3 -0.33 -0.07 -0.06 -0.04 2.03 1.54 1tpnA17 MET 13 HG2 -1.17 0.01 -0.32 -0.04 2.63 1.11 1tpnA17 MET 13 HG3 -0.43 -0.05 0.07 -0.04 2.56 2.12 1tpnA17 MET 13 HE3 -0.14 0.01 0.02 -0.04 2.10 1.95 1tpnA17 ILE 14 H -0.38 0.17 0.15 -0.55 8.25 7.65 1tpnA17 ILE 14 HA -0.45 0.23 0.97 -0.75 4.18 4.17 1tpnA17 ILE 14 HB -0.23 0.02 0.06 -0.04 1.89 1.69 1tpnA17 ILE 14 HG12 -0.18 -0.06 -0.15 -0.04 1.49 1.06 1tpnA17 ILE 14 HG13 -0.19 0.02 -0.01 -0.04 1.21 0.99 1tpnA17 ILE 14 HG23 -0.15 0.00 -0.15 -0.04 0.93 0.59 1tpnA17 ILE 14 HD13 -0.10 0.01 -0.07 -0.04 0.88 0.68 1tpnA17 TYR 15 H -0.37 0.45 0.37 -0.55 8.29 8.20 1tpnA17 TYR 15 HA -0.23 0.21 0.88 -0.75 4.56 4.66 1tpnA17 TYR 15 HB2 -0.80 -0.04 0.07 -0.04 3.06 2.26 1tpnA17 TYR 15 HB3 -0.27 -0.03 0.10 -0.04 2.98 2.74 1tpnA17 TYR 15 HD2 -1.10 -0.02 -0.03 -0.04 7.15 5.96 1tpnA17 TYR 15 HE2 -0.63 -0.04 -0.06 -0.04 6.85 6.08 1tpnA17 GLN 16 H 0.11 0.11 0.14 -0.55 8.47 8.29 1tpnA17 GLN 16 HA 0.03 0.17 0.79 -0.75 4.36 4.60 1tpnA17 GLN 16 HB2 0.10 0.01 0.08 -0.04 2.15 2.30 1tpnA17 GLN 16 HB3 0.06 -0.01 0.21 -0.04 2.02 2.24 1tpnA17 GLN 16 HG2 0.02 0.03 -0.03 -0.04 2.40 2.37 1tpnA17 GLN 16 HG3 0.03 -0.05 0.01 -0.04 2.39 2.34 1tpnA17 GLN 16 HE21 0.03 -0.01 0.00 -0.04 6.97 6.95 1tpnA17 GLN 16 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 1tpnA17 GLN 17 H 0.05 0.12 0.26 -0.55 8.47 8.36 1tpnA17 GLN 17 HA 0.03 -0.08 0.40 -0.75 4.36 3.96 1tpnA17 GLN 17 HB2 -0.01 0.11 0.25 -0.04 2.15 2.45 1tpnA17 GLN 17 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 1tpnA17 GLN 17 HG2 -0.60 -0.03 -0.07 -0.04 2.40 1.66 1tpnA17 GLN 17 HG3 -0.14 -0.01 -0.10 -0.04 2.39 2.10 1tpnA17 GLN 17 HE21 -0.05 0.13 0.12 -0.04 6.97 7.13 1tpnA17 GLN 17 HE22 -0.03 -0.02 0.05 -0.04 7.69 7.65 1tpnA17 HIS 18 H 0.06 0.23 0.17 -0.55 8.41 8.33 1tpnA17 HIS 18 HA 0.42 0.13 0.33 -0.75 4.63 4.76 1tpnA17 HIS 18 HB2 0.12 0.16 -0.20 -0.04 3.26 3.30 1tpnA17 HIS 18 HB3 0.11 -0.04 0.18 -0.04 3.20 3.42 1tpnA17 HIS 18 HD2 0.32 0.04 0.11 -0.04 6.97 7.39 1tpnA17 HIS 18 HE1 0.07 -0.01 -0.02 -0.04 7.75 7.75 1tpnA17 GLN 19 H 0.35 0.09 -0.53 -0.55 8.47 7.83 1tpnA17 GLN 19 HA 0.22 0.16 0.80 -0.75 4.36 4.79 1tpnA17 GLN 19 HB2 0.19 0.05 -0.17 -0.04 2.15 2.17 1tpnA17 GLN 19 HB3 0.29 0.03 0.05 -0.04 2.02 2.34 1tpnA17 GLN 19 HG2 0.23 0.01 -0.26 -0.04 2.40 2.33 1tpnA17 GLN 19 HG3 0.17 0.06 0.01 -0.04 2.39 2.58 1tpnA17 GLN 19 HE21 0.27 0.04 0.01 -0.04 6.97 7.25 1tpnA17 GLN 19 HE22 0.12 0.05 0.05 -0.04 7.69 7.87 1tpnA17 SER 20 H 0.16 0.19 0.16 -0.55 8.46 8.43 1tpnA17 SER 20 HA 0.04 0.18 0.92 -0.75 4.49 4.88 1tpnA17 SER 20 HB2 -0.34 0.01 -0.08 -0.04 3.95 3.50 1tpnA17 SER 20 HB3 0.09 -0.01 -0.04 -0.04 3.93 3.93 1tpnA17 TRP 21 H -0.51 0.85 0.41 -0.55 7.97 8.18 1tpnA17 TRP 21 HA -0.26 0.08 0.92 -0.75 4.62 4.61 1tpnA17 TRP 21 HB2 -0.53 0.05 0.02 -0.04 3.23 2.73 1tpnA17 TRP 21 HB3 -0.84 -0.05 -0.17 -0.04 3.23 2.13 1tpnA17 TRP 21 HD1 -0.22 0.19 -0.25 -0.04 7.22 6.89 1tpnA17 TRP 21 HE1 -0.02 -0.08 -0.11 -0.04 10.20 9.95 1tpnA17 TRP 21 HE3 -0.39 -0.00 -0.14 -0.04 7.59 7.02 1tpnA17 TRP 21 HZ2 0.00 -0.03 -0.19 -0.04 7.44 7.18 1tpnA17 TRP 21 HZ3 -0.01 -0.08 0.11 -0.04 7.13 7.10 1tpnA17 TRP 21 HH2 -0.04 -0.18 -0.22 -0.04 7.19 6.71 1tpnA17 LEU 22 H -0.07 0.09 0.14 -0.55 8.37 7.98 1tpnA17 LEU 22 HA -0.28 0.17 0.75 -0.75 4.35 4.23 1tpnA17 LEU 22 HB2 -0.04 -0.05 0.10 -0.04 1.64 1.61 1tpnA17 LEU 22 HB3 -0.04 0.06 0.04 -0.04 1.64 1.66 1tpnA17 LEU 22 HG -0.04 0.00 -0.02 -0.04 1.64 1.55 1tpnA17 LEU 22 HD13 -0.04 0.04 -0.12 -0.04 0.93 0.77 1tpnA17 LEU 22 HD23 -0.35 -0.02 -0.14 -0.04 0.89 0.34 1tpnA17 ARG 23 H -0.06 0.64 0.42 -0.55 8.46 8.90 1tpnA17 ARG 23 HA 0.08 0.14 0.79 -0.75 4.34 4.59 1tpnA17 ARG 23 HB2 -0.04 -0.01 -0.04 -0.04 1.90 1.77 1tpnA17 ARG 23 HB3 0.03 0.06 -0.02 -0.04 1.80 1.83 1tpnA17 ARG 23 HG2 0.15 -0.02 -0.05 -0.04 1.67 1.71 1tpnA17 ARG 23 HG3 0.25 0.17 -0.15 -0.04 1.67 1.90 1tpnA17 ARG 23 HD2 0.38 -0.14 -0.13 -0.04 3.22 3.28 1tpnA17 ARG 23 HD3 0.03 0.07 -0.21 -0.04 3.22 3.07 1tpnA17 PRO 24 HA 0.02 0.02 0.33 -0.51 4.44 4.29 1tpnA17 PRO 24 HB2 0.02 0.18 -0.03 -0.04 2.28 2.42 1tpnA17 PRO 24 HB3 0.02 -0.01 0.13 -0.04 2.02 2.12 1tpnA17 PRO 24 HG2 0.04 0.07 0.05 -0.04 2.03 2.15 1tpnA17 PRO 24 HG3 0.04 0.04 0.08 -0.04 2.03 2.15 1tpnA17 PRO 24 HD2 0.06 0.09 0.18 -0.04 3.68 3.97 1tpnA17 PRO 24 HD3 0.06 0.14 0.17 -0.04 3.65 3.98 1tpnA17 VAL 25 H 0.02 0.08 0.07 -0.55 8.24 7.86 1tpnA17 VAL 25 HA 0.01 0.06 0.34 -0.75 4.13 3.79 1tpnA17 VAL 25 HB 0.01 -0.23 -0.22 -0.04 2.12 1.64 1tpnA17 VAL 25 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.90 1tpnA17 VAL 25 HG23 0.01 -0.01 -0.48 -0.04 0.95 0.44 1tpnA17 LEU 26 H 0.01 -0.03 -0.05 -0.55 8.37 7.76 1tpnA17 LEU 26 HA 0.01 0.21 0.49 -0.75 4.35 4.30 1tpnA17 LEU 26 HB2 0.01 -0.26 0.17 -0.04 1.64 1.51 1tpnA17 LEU 26 HB3 0.01 0.09 0.03 -0.04 1.64 1.73 1tpnA17 LEU 26 HG 0.01 -0.11 0.02 -0.04 1.64 1.53 1tpnA17 LEU 26 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1tpnA17 LEU 26 HD23 0.01 0.05 -0.13 -0.04 0.89 0.77 1tpnA17 ARG 27 H 0.01 -0.32 0.11 -0.55 8.46 7.71 1tpnA17 ARG 27 HA 0.01 0.24 0.57 -0.75 4.34 4.41 1tpnA17 ARG 27 HB2 0.01 -0.09 -0.06 -0.04 1.90 1.72 1tpnA17 ARG 27 HB3 0.01 0.03 0.06 -0.04 1.80 1.86 1tpnA17 ARG 27 HG2 0.01 0.25 0.02 -0.04 1.67 1.91 1tpnA17 ARG 27 HG3 0.01 -0.13 -0.55 -0.04 1.67 0.96 1tpnA17 ARG 27 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.08 1tpnA17 ARG 27 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 1tpnA17 SER 28 H 0.01 -0.36 0.11 -0.55 8.46 7.67 1tpnA17 SER 28 HA 0.01 0.30 0.80 -0.75 4.49 4.84 1tpnA17 SER 28 HB2 0.01 -0.11 0.25 -0.04 3.95 4.06 1tpnA17 SER 28 HB3 0.01 0.03 0.23 -0.04 3.93 4.16 1tpnA17 ASN 29 H 0.01 0.06 0.19 -0.55 8.53 8.24 1tpnA17 ASN 29 HA 0.01 0.30 0.85 -0.75 4.76 5.17 1tpnA17 ASN 29 HB2 0.01 0.04 0.18 -0.04 2.88 3.07 1tpnA17 ASN 29 HB3 0.01 0.06 -0.05 -0.04 2.79 2.77 1tpnA17 ASN 29 HD21 0.01 0.06 0.00 -0.04 7.03 7.06 1tpnA17 ASN 29 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 1tpnA17 ARG 30 H 0.01 -0.17 0.06 -0.55 8.46 7.82 1tpnA17 ARG 30 HA 0.02 0.01 0.41 -0.75 4.34 4.03 1tpnA17 ARG 30 HB2 0.02 -0.14 0.01 -0.04 1.90 1.74 1tpnA17 ARG 30 HB3 0.02 0.11 0.03 -0.04 1.80 1.92 1tpnA17 ARG 30 HG2 0.01 -0.07 0.08 -0.04 1.67 1.65 1tpnA17 ARG 30 HG3 0.01 -0.10 0.10 -0.04 1.67 1.64 1tpnA17 ARG 30 HD2 0.02 0.06 -0.03 -0.04 3.22 3.22 1tpnA17 ARG 30 HD3 0.02 0.04 -0.04 -0.04 3.22 3.19 1tpnA17 VAL 31 H 0.03 0.29 0.10 -0.55 8.24 8.11 1tpnA17 VAL 31 HA 0.02 0.16 0.63 -0.75 4.13 4.18 1tpnA17 VAL 31 HB 0.05 -0.02 -0.12 -0.04 2.12 1.99 1tpnA17 VAL 31 HG13 0.02 0.03 -0.02 -0.04 0.97 0.96 1tpnA17 VAL 31 HG23 0.03 0.10 -0.30 -0.04 0.95 0.74 1tpnA17 GLU 32 H -0.00 0.62 0.12 -0.55 8.60 8.79 1tpnA17 GLU 32 HA -0.03 0.07 0.88 -0.75 4.29 4.46 1tpnA17 GLU 32 HB2 -0.02 0.16 0.10 -0.04 2.09 2.29 1tpnA17 GLU 32 HB3 -0.06 -0.04 -0.04 -0.04 1.99 1.80 1tpnA17 GLU 32 HG2 -0.01 -0.06 -0.07 -0.04 2.34 2.16 1tpnA17 GLU 32 HG3 0.00 -0.07 -0.12 -0.04 2.34 2.11 1tpnA17 TYR 33 H -0.09 0.48 0.43 -0.55 8.29 8.56 1tpnA17 TYR 33 HA -0.26 0.11 0.89 -0.75 4.56 4.54 1tpnA17 TYR 33 HB2 -0.15 0.03 -0.04 -0.04 3.06 2.86 1tpnA17 TYR 33 HB3 -0.86 -0.04 0.05 -0.04 2.98 2.10 1tpnA17 TYR 33 HD2 -0.13 0.00 -0.35 -0.04 7.15 6.63 1tpnA17 TYR 33 HE2 0.08 -0.01 -0.16 -0.04 6.85 6.71 1tpnA17 CYS 34 H -0.82 0.33 0.15 -0.55 8.50 7.61 1tpnA17 CYS 34 HA -0.26 0.22 0.92 -0.75 4.58 4.71 1tpnA17 CYS 34 HB2 -0.52 -0.01 -0.33 -0.04 2.97 2.07 1tpnA17 CYS 34 HB3 -1.58 0.06 -0.06 -0.04 2.97 1.35 1tpnA17 TRP 35 H -0.52 0.89 0.35 -0.55 7.97 8.14 1tpnA17 TRP 35 HA -0.46 0.35 0.83 -0.75 4.62 4.58 1tpnA17 TRP 35 HB2 0.04 0.04 -0.38 -0.04 3.23 2.88 1tpnA17 TRP 35 HB3 0.00 -0.02 -0.36 -0.04 3.23 2.82 1tpnA17 TRP 35 HD1 0.18 0.11 -0.55 -0.04 7.22 6.91 1tpnA17 TRP 35 HE1 0.16 0.00 -0.27 -0.04 10.20 10.04 1tpnA17 TRP 35 HE3 0.18 -0.05 -0.12 -0.04 7.59 7.57 1tpnA17 TRP 35 HZ2 0.05 0.01 -0.05 -0.04 7.44 7.41 1tpnA17 TRP 35 HZ3 0.31 0.02 -0.18 -0.04 7.13 7.23 1tpnA17 TRP 35 HH2 0.03 0.02 -0.09 -0.04 7.19 7.12 1tpnA17 CYS 36 H 0.51 0.48 0.13 -0.55 8.50 9.07 1tpnA17 CYS 36 HA -0.06 -0.18 0.70 -0.75 4.58 4.29 1tpnA17 CYS 36 HB2 0.38 0.26 0.13 -0.04 2.97 3.69 1tpnA17 CYS 36 HB3 0.19 -0.22 0.24 -0.04 2.97 3.14 1tpnA17 ASN 37 H -0.28 0.06 0.28 -0.55 8.53 8.04 1tpnA17 ASN 37 HA 0.72 0.22 0.58 -0.75 4.76 5.53 1tpnA17 ASN 37 HB2 0.16 0.08 0.07 -0.04 2.88 3.15 1tpnA17 ASN 37 HB3 -0.03 -0.08 0.08 -0.04 2.79 2.72 1tpnA17 ASN 37 HD21 0.26 0.03 0.03 -0.04 7.03 7.30 1tpnA17 ASN 37 HD22 0.57 0.01 0.03 -0.04 7.74 8.32 1tpnA17 SER 38 H 0.01 -0.35 -0.08 -0.55 8.46 7.50 1tpnA17 SER 38 HA -0.03 0.17 0.38 -0.75 4.49 4.26 1tpnA17 SER 38 HB2 0.06 -0.05 -0.49 -0.04 3.95 3.43 1tpnA17 SER 38 HB3 0.03 0.02 -0.15 -0.04 3.93 3.78 1tpnA17 GLY 39 H -0.00 -0.46 0.21 -0.55 8.43 7.63 1tpnA17 GLY 39 HA2 0.02 0.19 0.24 -0.51 4.01 3.95 1tpnA17 GLY 39 HA3 0.01 0.24 0.65 -0.51 4.01 4.41 1tpnA17 ARG 40 H -0.02 -0.41 0.23 -0.55 8.46 7.71 1tpnA17 ARG 40 HA 0.00 0.30 0.88 -0.75 4.34 4.77 1tpnA17 ARG 40 HB2 -0.03 0.11 0.11 -0.04 1.90 2.04 1tpnA17 ARG 40 HB3 -0.01 0.06 -0.07 -0.04 1.80 1.74 1tpnA17 ARG 40 HG2 -0.04 -0.33 0.03 -0.04 1.67 1.29 1tpnA17 ARG 40 HG3 -0.10 0.07 -0.34 -0.04 1.67 1.25 1tpnA17 ARG 40 HD2 -0.05 0.06 -0.08 -0.04 3.22 3.11 1tpnA17 ARG 40 HD3 -0.01 0.07 -0.06 -0.04 3.22 3.18 1tpnA17 ALA 41 H 0.00 -0.24 0.07 -0.55 8.40 7.69 1tpnA17 ALA 41 HA 0.08 -0.04 0.22 -0.75 4.34 3.85 1tpnA17 ALA 41 HB3 0.19 0.06 -0.10 -0.04 1.41 1.52 1tpnA17 GLN 42 H -0.68 0.54 0.31 -0.55 8.47 8.09 1tpnA17 GLN 42 HA -0.40 0.16 0.78 -0.75 4.36 4.15 1tpnA17 GLN 42 HB2 -1.29 -0.23 0.22 -0.04 2.15 0.80 1tpnA17 GLN 42 HB3 -3.15 0.01 0.15 -0.04 2.02 -1.01 1tpnA17 GLN 42 HG2 -0.31 -0.01 0.01 -0.04 2.40 2.06 1tpnA17 GLN 42 HG3 -0.31 -0.01 -0.00 -0.04 2.39 2.03 1tpnA17 GLN 42 HE21 0.35 -0.03 -0.06 -0.04 6.97 7.18 1tpnA17 GLN 42 HE22 0.17 0.05 -0.10 -0.04 7.69 7.77 1tpnA17 CYS 43 H -0.20 0.22 0.23 -0.55 8.50 8.20 1tpnA17 CYS 43 HA -0.22 0.23 1.19 -0.75 4.58 5.02 1tpnA17 CYS 43 HB2 -0.09 -0.02 0.02 -0.04 2.97 2.84 1tpnA17 CYS 43 HB3 -0.15 0.09 0.01 -0.04 2.97 2.88 1tpnA17 HIS 44 H -0.23 0.91 0.47 -0.55 8.41 9.01 1tpnA17 HIS 44 HA 0.01 0.10 0.63 -0.75 4.63 4.62 1tpnA17 HIS 44 HB2 0.03 -0.05 0.11 -0.04 3.26 3.31 1tpnA17 HIS 44 HB3 0.09 0.05 -0.15 -0.04 3.20 3.14 1tpnA17 HIS 44 HD2 -0.03 -0.04 -0.34 -0.04 6.97 6.51 1tpnA17 HIS 44 HE1 -0.21 -0.02 -0.17 -0.04 7.75 7.31 1tpnA17 SER 45 H 0.16 0.18 0.15 -0.55 8.46 8.41 1tpnA17 SER 45 HA 0.05 0.19 1.12 -0.75 4.49 5.09 1tpnA17 SER 45 HB2 0.04 -0.04 -0.00 -0.04 3.95 3.90 1tpnA17 SER 45 HB3 0.04 -0.04 0.02 -0.04 3.93 3.91 1tpnA17 VAL 46 H 0.10 0.34 0.26 -0.55 8.24 8.39 1tpnA17 VAL 46 HA 0.04 0.17 0.97 -0.75 4.13 4.56 1tpnA17 VAL 46 HB 0.02 0.14 0.01 -0.04 2.12 2.24 1tpnA17 VAL 46 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.79 1tpnA17 VAL 46 HG23 0.11 -0.00 0.04 -0.04 0.95 1.06 1tpnA17 PRO 47 HA 0.02 -0.07 0.40 -0.51 4.44 4.28 1tpnA17 PRO 47 HB2 0.01 -0.04 0.05 -0.04 2.28 2.26 1tpnA17 PRO 47 HB3 0.01 -0.02 0.16 -0.04 2.02 2.13 1tpnA17 PRO 47 HG2 0.00 0.11 0.07 -0.04 2.03 2.17 1tpnA17 PRO 47 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 1tpnA17 PRO 47 HD2 0.01 0.15 0.22 -0.04 3.68 4.01 1tpnA17 PRO 47 HD3 0.01 0.16 0.22 -0.04 3.65 4.00 1tpnA17 VAL 48 H 0.01 0.04 0.14 -0.55 8.24 7.88 1tpnA17 VAL 48 HA 0.02 0.21 0.58 -0.75 4.13 4.19 1tpnA17 VAL 48 HB 0.02 0.22 0.11 -0.04 2.12 2.43 1tpnA17 VAL 48 HG13 0.01 -0.04 -0.02 -0.04 0.97 0.88 1tpnA17 VAL 48 HG23 0.02 -0.00 -0.01 -0.04 0.95 0.91 1tpnA17 LYS 49 H 0.01 -0.07 -0.04 -0.55 8.42 7.76 1tpnA17 LYS 49 HA 0.01 -0.00 0.38 -0.75 4.32 3.95 1tpnA17 LYS 49 HB2 0.00 -0.06 0.12 -0.04 1.87 1.89 1tpnA17 LYS 49 HB3 0.00 0.03 -0.06 -0.04 1.79 1.73 1tpnA17 LYS 49 HG2 0.00 -0.02 0.03 -0.04 1.46 1.44 1tpnA17 LYS 49 HG3 0.00 0.01 0.02 -0.04 1.46 1.46 1tpnA17 LYS 49 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1tpnA17 LYS 49 HD3 0.00 -0.02 0.01 -0.04 1.68 1.62 1tpnA17 LYS 49 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 1tpnA17 LYS 49 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1tpnA17 SER 50 H 0.00 0.10 0.13 -0.55 8.46 8.15 1tpnA17 SER 50 HA -0.00 0.23 0.51 -0.75 4.49 4.47 1tpnA17 SER 50 HB2 0.00 0.02 0.03 -0.04 3.95 3.96 1tpnA17 SER 50 HB3 0.01 0.07 0.08 -0.04 3.93 4.05