============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 37 0.840 -2.669 -5.462 2.239 -99.200 -91.000 TRP 38 1.040 -7.959 -11.359 -2.134 -99.200 -91.000 TRP6 38 1.020 -9.959 -10.752 -3.229 -99.200 -91.000 PHE 39 1.000 -8.098 -5.301 -0.556 -99.200 -91.000 TYR 48 0.840 -10.987 -1.510 -5.788 -99.200 -91.000 TYR 50 0.840 -15.132 -1.994 4.140 -99.200 -91.000 TYR 51 0.840 -6.368 0.946 -1.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4pA17 GLY 1 HA2 0.00 -0.01 0.19 -0.51 4.01 3.69 1x4pA17 GLY 1 HA3 0.00 -0.07 0.11 -0.51 4.01 3.54 1x4pA17 SER 2 H 0.00 0.08 0.04 -0.55 8.46 8.04 1x4pA17 SER 2 HA 0.00 -0.07 0.41 -0.75 4.49 4.08 1x4pA17 SER 2 HB2 0.00 0.04 -0.43 -0.04 3.95 3.52 1x4pA17 SER 2 HB3 0.00 0.02 0.16 -0.04 3.93 4.07 1x4pA17 SER 3 H 0.00 0.07 0.13 -0.55 8.46 8.12 1x4pA17 SER 3 HA 0.00 0.28 0.91 -0.75 4.49 4.93 1x4pA17 SER 3 HB2 0.00 -0.04 0.05 -0.04 3.95 3.92 1x4pA17 SER 3 HB3 0.00 -0.03 0.02 -0.04 3.93 3.89 1x4pA17 GLY 4 H 0.00 0.18 0.16 -0.55 8.43 8.23 1x4pA17 GLY 4 HA2 0.00 -0.02 0.26 -0.51 4.01 3.75 1x4pA17 GLY 4 HA3 0.00 0.18 0.94 -0.51 4.01 4.62 1x4pA17 SER 5 H 0.00 0.10 0.11 -0.55 8.46 8.12 1x4pA17 SER 5 HA 0.00 -0.04 0.43 -0.75 4.49 4.13 1x4pA17 SER 5 HB2 0.00 0.00 -0.02 -0.04 3.95 3.89 1x4pA17 SER 5 HB3 0.00 0.21 -0.19 -0.04 3.93 3.90 1x4pA17 SER 6 H -0.00 0.20 0.17 -0.55 8.46 8.29 1x4pA17 SER 6 HA -0.02 0.14 0.72 -0.75 4.49 4.57 1x4pA17 SER 6 HB2 -0.00 -0.03 -0.17 -0.04 3.95 3.71 1x4pA17 SER 6 HB3 -0.01 -0.01 -0.05 -0.04 3.93 3.83 1x4pA17 GLY 7 H -0.05 0.09 0.08 -0.55 8.43 8.01 1x4pA17 GLY 7 HA2 -0.05 0.14 0.43 -0.51 4.01 4.02 1x4pA17 GLY 7 HA3 -0.08 0.17 0.67 -0.51 4.01 4.27 1x4pA17 VAL 8 H -0.20 0.28 0.07 -0.55 8.24 7.85 1x4pA17 VAL 8 HA -0.42 0.07 0.49 -0.75 4.13 3.51 1x4pA17 VAL 8 HB -0.70 0.05 0.09 -0.04 2.12 1.52 1x4pA17 VAL 8 HG13 -1.13 0.01 -0.01 -0.04 0.97 -0.20 1x4pA17 VAL 8 HG23 -0.16 0.00 -0.01 -0.04 0.95 0.75 1x4pA17 GLY 9 H -0.09 -0.09 -0.49 -0.55 8.43 7.21 1x4pA17 GLY 9 HA2 -0.01 0.15 0.37 -0.51 4.01 4.01 1x4pA17 GLY 9 HA3 -0.02 0.09 0.26 -0.51 4.01 3.83 1x4pA17 THR 10 H -0.05 0.28 -0.24 -0.55 8.28 7.72 1x4pA17 THR 10 HA 0.04 0.15 0.52 -0.75 4.39 4.35 1x4pA17 THR 10 HB -0.01 0.05 0.17 -0.04 4.32 4.48 1x4pA17 THR 10 HG23 0.04 0.01 -0.05 -0.04 1.22 1.17 1x4pA17 ILE 11 H -0.03 0.16 -0.02 -0.55 8.25 7.81 1x4pA17 ILE 11 HA 0.22 0.05 0.42 -0.75 4.18 4.11 1x4pA17 ILE 11 HB -0.07 0.05 0.19 -0.04 1.89 2.01 1x4pA17 ILE 11 HG12 -0.56 0.08 0.12 -0.04 1.49 1.08 1x4pA17 ILE 11 HG13 -0.10 -0.02 0.14 -0.04 1.21 1.19 1x4pA17 ILE 11 HG23 0.12 -0.02 -0.07 -0.04 0.93 0.92 1x4pA17 ILE 11 HD13 -0.73 -0.01 0.15 -0.04 0.88 0.26 1x4pA17 ASP 12 H 0.05 0.48 -0.12 -0.55 8.40 8.26 1x4pA17 ASP 12 HA 0.09 -0.01 0.28 -0.75 4.63 4.23 1x4pA17 ASP 12 HB2 0.08 0.09 0.11 -0.04 2.71 2.95 1x4pA17 ASP 12 HB3 0.05 0.10 -0.05 -0.04 2.70 2.76 1x4pA17 GLN 13 H 0.06 0.21 -0.71 -0.55 8.47 7.49 1x4pA17 GLN 13 HA 0.04 0.09 0.59 -0.75 4.36 4.32 1x4pA17 GLN 13 HB2 0.07 0.13 0.17 -0.04 2.15 2.47 1x4pA17 GLN 13 HB3 0.05 -0.04 0.02 -0.04 2.02 2.02 1x4pA17 GLN 13 HG2 0.03 -0.01 -0.02 -0.04 2.40 2.36 1x4pA17 GLN 13 HG3 0.04 0.16 0.07 -0.04 2.39 2.62 1x4pA17 GLN 13 HE21 0.03 0.12 0.02 -0.04 6.97 7.09 1x4pA17 GLN 13 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.62 1x4pA17 LEU 14 H 0.12 0.47 0.14 -0.55 8.37 8.55 1x4pA17 LEU 14 HA 0.07 0.01 0.39 -0.75 4.35 4.07 1x4pA17 LEU 14 HB2 0.24 0.00 0.09 -0.04 1.64 1.93 1x4pA17 LEU 14 HB3 0.21 -0.04 0.25 -0.04 1.64 2.02 1x4pA17 LEU 14 HG 0.13 0.03 -0.24 -0.04 1.64 1.51 1x4pA17 LEU 14 HD13 -0.16 -0.00 -0.00 -0.04 0.93 0.73 1x4pA17 LEU 14 HD23 -0.26 -0.01 -0.02 -0.04 0.89 0.55 1x4pA17 VAL 15 H 0.11 0.50 -0.03 -0.55 8.24 8.27 1x4pA17 VAL 15 HA -0.01 0.01 0.28 -0.75 4.13 3.66 1x4pA17 VAL 15 HB 0.02 0.08 -0.10 -0.04 2.12 2.07 1x4pA17 VAL 15 HG13 -0.07 -0.02 -0.46 -0.04 0.97 0.38 1x4pA17 VAL 15 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.80 1x4pA17 LYS 16 H 0.02 0.25 -0.52 -0.55 8.42 7.62 1x4pA17 LYS 16 HA -0.01 0.02 0.33 -0.75 4.32 3.91 1x4pA17 LYS 16 HB2 0.00 -0.05 0.12 -0.04 1.87 1.90 1x4pA17 LYS 16 HB3 0.02 0.14 0.20 -0.04 1.79 2.10 1x4pA17 LYS 16 HG2 0.02 0.14 0.01 -0.04 1.46 1.59 1x4pA17 LYS 16 HG3 0.01 -0.10 -0.25 -0.04 1.46 1.08 1x4pA17 LYS 16 HD2 0.01 -0.04 0.04 -0.04 1.69 1.67 1x4pA17 LYS 16 HD3 0.02 -0.03 0.12 -0.04 1.68 1.75 1x4pA17 LYS 16 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.91 1x4pA17 LYS 16 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 1x4pA17 ARG 17 H 0.02 0.55 -0.28 -0.55 8.46 8.19 1x4pA17 ARG 17 HA 0.00 -0.03 0.46 -0.75 4.34 4.02 1x4pA17 ARG 17 HB2 0.01 -0.05 0.20 -0.04 1.90 2.01 1x4pA17 ARG 17 HB3 0.01 -0.11 -0.00 -0.04 1.80 1.65 1x4pA17 ARG 17 HG2 0.02 -0.05 0.02 -0.04 1.67 1.62 1x4pA17 ARG 17 HG3 0.03 0.30 0.25 -0.04 1.67 2.21 1x4pA17 ARG 17 HD2 0.03 -0.06 0.00 -0.04 3.22 3.15 1x4pA17 ARG 17 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.11 1x4pA17 VAL 18 H 0.00 0.30 0.04 -0.55 8.24 8.03 1x4pA17 VAL 18 HA -0.01 0.02 0.30 -0.75 4.13 3.68 1x4pA17 VAL 18 HB -0.03 0.01 0.05 -0.04 2.12 2.12 1x4pA17 VAL 18 HG13 0.05 -0.02 0.02 -0.04 0.97 0.98 1x4pA17 VAL 18 HG23 -0.07 0.02 -0.01 -0.04 0.95 0.85 1x4pA17 ILE 19 H -0.02 0.20 -1.15 -0.55 8.25 6.73 1x4pA17 ILE 19 HA -0.03 0.06 0.54 -0.75 4.18 3.99 1x4pA17 ILE 19 HB -0.02 0.13 0.20 -0.04 1.89 2.16 1x4pA17 ILE 19 HG12 -0.05 0.05 -0.09 -0.04 1.49 1.36 1x4pA17 ILE 19 HG13 -0.04 -0.12 -0.19 -0.04 1.21 0.82 1x4pA17 ILE 19 HG23 -0.03 -0.00 -0.11 -0.04 0.93 0.75 1x4pA17 ILE 19 HD13 -0.06 0.00 -0.19 -0.04 0.88 0.59 1x4pA17 GLU 20 H -0.01 0.54 0.30 -0.55 8.60 8.88 1x4pA17 GLU 20 HA -0.01 0.04 0.49 -0.75 4.29 4.05 1x4pA17 GLU 20 HB2 -0.00 -0.19 0.14 -0.04 2.09 2.00 1x4pA17 GLU 20 HB3 -0.00 0.02 0.19 -0.04 1.99 2.15 1x4pA17 GLU 20 HG2 -0.01 0.00 0.22 -0.04 2.34 2.51 1x4pA17 GLU 20 HG3 -0.00 0.03 0.14 -0.04 2.34 2.47 1x4pA17 GLY 21 H -0.01 0.66 -0.52 -0.55 8.43 8.02 1x4pA17 GLY 21 HA2 -0.01 0.08 0.18 -0.51 4.01 3.76 1x4pA17 GLY 21 HA3 -0.01 0.10 0.46 -0.51 4.01 4.06 1x4pA17 SER 22 H -0.00 0.12 -0.53 -0.55 8.46 7.50 1x4pA17 SER 22 HA 0.00 0.05 0.22 -0.75 4.49 4.01 1x4pA17 SER 22 HB2 0.00 0.05 0.05 -0.04 3.95 4.01 1x4pA17 SER 22 HB3 0.00 -0.05 0.00 -0.04 3.93 3.84 1x4pA17 LEU 23 H -0.00 -0.00 -1.05 -0.55 8.37 6.77 1x4pA17 LEU 23 HA -0.00 0.08 0.89 -0.75 4.35 4.57 1x4pA17 LEU 23 HB2 -0.01 -0.06 -0.01 -0.04 1.64 1.52 1x4pA17 LEU 23 HB3 -0.00 -0.07 -0.12 -0.04 1.64 1.41 1x4pA17 LEU 23 HG -0.01 0.32 -0.35 -0.04 1.64 1.55 1x4pA17 LEU 23 HD13 -0.03 -0.04 -0.14 -0.04 0.93 0.68 1x4pA17 LEU 23 HD23 -0.01 -0.02 -0.21 -0.04 0.89 0.61 1x4pA17 SER 24 H -0.00 0.06 0.13 -0.55 8.46 8.10 1x4pA17 SER 24 HA -0.00 0.21 0.36 -0.75 4.49 4.30 1x4pA17 SER 24 HB2 -0.00 -0.02 0.17 -0.04 3.95 4.05 1x4pA17 SER 24 HB3 -0.00 -0.24 0.10 -0.04 3.93 3.75 1x4pA17 PRO 25 HA -0.00 0.19 0.47 -0.51 4.44 4.58 1x4pA17 PRO 25 HB2 -0.00 0.03 0.00 -0.04 2.28 2.27 1x4pA17 PRO 25 HB3 -0.00 0.12 0.13 -0.04 2.02 2.23 1x4pA17 PRO 25 HG2 -0.00 -0.04 0.12 -0.04 2.03 2.06 1x4pA17 PRO 25 HG3 -0.00 0.11 0.10 -0.04 2.03 2.20 1x4pA17 PRO 25 HD2 -0.00 0.03 0.26 -0.04 3.68 3.93 1x4pA17 PRO 25 HD3 -0.00 0.26 0.21 -0.04 3.65 4.08 1x4pA17 LYS 26 H -0.00 0.14 -0.10 -0.55 8.42 7.90 1x4pA17 LYS 26 HA -0.01 0.14 0.46 -0.75 4.32 4.16 1x4pA17 LYS 26 HB2 -0.00 0.03 0.09 -0.04 1.87 1.95 1x4pA17 LYS 26 HB3 -0.00 -0.01 0.01 -0.04 1.79 1.74 1x4pA17 LYS 26 HG2 -0.00 0.03 -0.04 -0.04 1.46 1.41 1x4pA17 LYS 26 HG3 -0.00 -0.01 -0.10 -0.04 1.46 1.31 1x4pA17 LYS 26 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.67 1x4pA17 LYS 26 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 1x4pA17 LYS 26 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1x4pA17 LYS 26 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1x4pA17 GLU 27 H -0.01 0.07 -0.26 -0.55 8.60 7.86 1x4pA17 GLU 27 HA -0.01 0.05 0.27 -0.75 4.29 3.84 1x4pA17 GLU 27 HB2 -0.01 0.15 -0.03 -0.04 2.09 2.16 1x4pA17 GLU 27 HB3 -0.02 0.03 -0.10 -0.04 1.99 1.87 1x4pA17 GLU 27 HG2 -0.00 0.04 0.02 -0.04 2.34 2.36 1x4pA17 GLU 27 HG3 -0.00 0.02 0.02 -0.04 2.34 2.33 1x4pA17 ARG 28 H -0.02 0.29 -0.58 -0.55 8.46 7.60 1x4pA17 ARG 28 HA -0.08 0.01 0.36 -0.75 4.34 3.88 1x4pA17 ARG 28 HB2 -0.01 0.20 0.13 -0.04 1.90 2.18 1x4pA17 ARG 28 HB3 -0.00 -0.02 -0.00 -0.04 1.80 1.74 1x4pA17 ARG 28 HG2 -0.01 -0.09 0.01 -0.04 1.67 1.54 1x4pA17 ARG 28 HG3 -0.01 0.18 0.01 -0.04 1.67 1.81 1x4pA17 ARG 28 HD2 0.01 -0.02 0.05 -0.04 3.22 3.22 1x4pA17 ARG 28 HD3 0.01 -0.03 0.04 -0.04 3.22 3.20 1x4pA17 THR 29 H -0.02 0.35 -0.07 -0.55 8.28 8.00 1x4pA17 THR 29 HA -0.03 0.03 0.37 -0.75 4.39 4.00 1x4pA17 THR 29 HB -0.01 0.11 0.15 -0.04 4.32 4.52 1x4pA17 THR 29 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.13 1x4pA17 LEU 30 H -0.03 0.30 -0.86 -0.55 8.37 7.23 1x4pA17 LEU 30 HA -0.01 0.06 0.60 -0.75 4.35 4.24 1x4pA17 LEU 30 HB2 -0.02 0.23 0.10 -0.04 1.64 1.92 1x4pA17 LEU 30 HB3 -0.00 -0.07 0.02 -0.04 1.64 1.54 1x4pA17 LEU 30 HG -0.01 0.20 -0.15 -0.04 1.64 1.64 1x4pA17 LEU 30 HD13 -0.00 -0.04 -0.13 -0.04 0.93 0.72 1x4pA17 LEU 30 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 1x4pA17 LEU 31 H -0.09 0.54 -0.03 -0.55 8.37 8.25 1x4pA17 LEU 31 HA -0.05 -0.05 0.36 -0.75 4.35 3.86 1x4pA17 LEU 31 HB2 -0.27 0.19 0.16 -0.04 1.64 1.68 1x4pA17 LEU 31 HB3 -0.69 -0.12 0.05 -0.04 1.64 0.84 1x4pA17 LEU 31 HG -0.17 0.17 0.18 -0.04 1.64 1.77 1x4pA17 LEU 31 HD13 -0.34 -0.02 0.00 -0.04 0.93 0.53 1x4pA17 LEU 31 HD23 -0.29 -0.03 -0.01 -0.04 0.89 0.52 1x4pA17 LYS 32 H -0.08 0.23 -0.52 -0.55 8.42 7.49 1x4pA17 LYS 32 HA -0.08 0.15 0.43 -0.75 4.32 4.07 1x4pA17 LYS 32 HB2 -0.03 0.07 0.01 -0.04 1.87 1.87 1x4pA17 LYS 32 HB3 -0.04 -0.03 0.02 -0.04 1.79 1.70 1x4pA17 LYS 32 HG2 -0.14 -0.07 -0.02 -0.04 1.46 1.19 1x4pA17 LYS 32 HG3 -0.06 0.14 0.03 -0.04 1.46 1.53 1x4pA17 LYS 32 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.60 1x4pA17 LYS 32 HD3 -0.06 -0.04 -0.08 -0.04 1.68 1.45 1x4pA17 LYS 32 HE2 -0.05 0.02 -0.09 -0.04 2.99 2.83 1x4pA17 LYS 32 HE3 -0.07 -0.00 -0.05 -0.04 2.99 2.83 1x4pA17 GLU 33 H -0.01 0.28 -0.23 -0.55 8.60 8.10 1x4pA17 GLU 33 HA 0.01 0.00 0.35 -0.75 4.29 3.90 1x4pA17 GLU 33 HB2 0.01 0.15 0.09 -0.04 2.09 2.30 1x4pA17 GLU 33 HB3 0.01 -0.08 0.10 -0.04 1.99 1.98 1x4pA17 GLU 33 HG2 0.00 -0.03 0.04 -0.04 2.34 2.32 1x4pA17 GLU 33 HG3 -0.00 0.05 0.16 -0.04 2.34 2.51 1x4pA17 ASP 34 H 0.06 0.29 -0.79 -0.55 8.40 7.41 1x4pA17 ASP 34 HA 0.05 0.12 0.68 -0.75 4.63 4.73 1x4pA17 ASP 34 HB2 0.14 0.07 0.05 -0.04 2.71 2.93 1x4pA17 ASP 34 HB3 0.21 -0.14 0.01 -0.04 2.70 2.75 1x4pA17 PRO 35 HA 0.11 0.16 0.39 -0.51 4.44 4.59 1x4pA17 PRO 35 HB2 0.07 -0.00 -0.02 -0.04 2.28 2.29 1x4pA17 PRO 35 HB3 0.04 0.08 0.10 -0.04 2.02 2.20 1x4pA17 PRO 35 HG2 0.01 -0.04 0.10 -0.04 2.03 2.06 1x4pA17 PRO 35 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 1x4pA17 PRO 35 HD2 0.02 0.05 0.24 -0.04 3.68 3.96 1x4pA17 PRO 35 HD3 0.03 0.27 0.24 -0.04 3.65 4.15 1x4pA17 ALA 36 H -0.05 0.17 -0.12 -0.55 8.40 7.86 1x4pA17 ALA 36 HA -0.04 0.05 0.40 -0.75 4.34 3.99 1x4pA17 ALA 36 HB3 -0.45 0.02 0.04 -0.04 1.41 0.98 1x4pA17 TYR 37 H -0.11 0.29 -0.72 -0.55 8.29 7.20 1x4pA17 TYR 37 HA -0.72 0.04 0.86 -0.75 4.56 4.00 1x4pA17 TYR 37 HB2 -0.26 0.50 0.09 -0.04 3.06 3.35 1x4pA17 TYR 37 HB3 -0.63 -0.11 0.06 -0.04 2.98 2.26 1x4pA17 TYR 37 HD2 -0.03 0.09 -0.00 -0.04 7.15 7.17 1x4pA17 TYR 37 HE2 0.05 -0.02 -0.08 -0.04 6.85 6.76 1x4pA17 TRP 38 H -0.28 0.28 -0.28 -0.55 7.97 7.14 1x4pA17 TRP 38 HA -0.10 0.27 0.58 -0.75 4.62 4.62 1x4pA17 TRP 38 HB2 -0.02 -0.02 0.08 -0.04 3.23 3.23 1x4pA17 TRP 38 HB3 -0.03 0.17 0.15 -0.04 3.23 3.48 1x4pA17 TRP 38 HD1 0.01 0.34 0.11 -0.04 7.22 7.64 1x4pA17 TRP 38 HE1 0.05 -0.02 0.04 -0.04 10.20 10.23 1x4pA17 TRP 38 HE3 0.05 0.02 -0.59 -0.04 7.59 7.03 1x4pA17 TRP 38 HZ2 0.05 -0.01 0.03 -0.04 7.44 7.47 1x4pA17 TRP 38 HZ3 0.08 -0.01 -0.07 -0.04 7.13 7.08 1x4pA17 TRP 38 HH2 0.07 -0.05 0.01 -0.04 7.19 7.17 1x4pA17 PHE 39 H -1.18 0.10 -0.13 -0.55 8.34 6.58 1x4pA17 PHE 39 HA -0.40 0.04 0.35 -0.75 4.62 3.86 1x4pA17 PHE 39 HB2 -0.30 -0.07 -0.17 -0.04 3.15 2.57 1x4pA17 PHE 39 HB3 -1.39 -0.04 0.02 -0.04 3.06 1.61 1x4pA17 PHE 39 HD2 -0.48 0.05 -0.20 -0.04 7.28 6.61 1x4pA17 PHE 39 HE2 -0.18 0.11 0.05 -0.04 7.38 7.31 1x4pA17 PHE 39 HZ 0.13 -0.00 0.01 -0.04 7.32 7.41 1x4pA17 LEU 40 H -1.14 0.08 -0.50 -0.55 8.37 6.27 1x4pA17 LEU 40 HA -0.02 -0.00 0.24 -0.75 4.35 3.82 1x4pA17 LEU 40 HB2 -0.30 0.18 0.00 -0.04 1.64 1.47 1x4pA17 LEU 40 HB3 -0.24 0.02 -0.07 -0.04 1.64 1.32 1x4pA17 LEU 40 HG -1.04 -0.15 -0.03 -0.04 1.64 0.38 1x4pA17 LEU 40 HD13 -0.38 0.05 -0.13 -0.04 0.93 0.43 1x4pA17 LEU 40 HD23 -0.93 -0.01 -0.02 -0.04 0.89 -0.11 1x4pA17 SER 41 H -0.02 0.19 -0.53 -0.55 8.46 7.56 1x4pA17 SER 41 HA 0.01 0.06 0.47 -0.75 4.49 4.28 1x4pA17 SER 41 HB2 0.07 0.12 0.11 -0.04 3.95 4.21 1x4pA17 SER 41 HB3 0.06 -0.06 -0.06 -0.04 3.93 3.83 1x4pA17 ASP 42 H 0.12 0.11 -0.09 -0.55 8.40 7.99 1x4pA17 ASP 42 HA -0.01 0.04 0.55 -0.75 4.63 4.45 1x4pA17 ASP 42 HB2 0.39 0.04 0.08 -0.04 2.71 3.18 1x4pA17 ASP 42 HB3 0.22 -0.12 -0.03 -0.04 2.70 2.74 1x4pA17 GLU 43 H -0.13 -0.05 0.17 -0.55 8.60 8.05 1x4pA17 GLU 43 HA -1.26 0.26 0.86 -0.75 4.29 3.39 1x4pA17 GLU 43 HB2 -0.17 -0.04 0.08 -0.04 2.09 1.92 1x4pA17 GLU 43 HB3 -0.14 -0.00 -0.02 -0.04 1.99 1.78 1x4pA17 GLU 43 HG2 -1.02 0.12 -0.09 -0.04 2.34 1.31 1x4pA17 GLU 43 HG3 -0.27 0.09 -0.16 -0.04 2.34 1.96 1x4pA17 ASN 44 H -0.04 -0.02 0.11 -0.55 8.53 8.05 1x4pA17 ASN 44 HA 0.04 0.23 0.67 -0.75 4.76 4.95 1x4pA17 ASN 44 HB2 0.01 0.00 0.14 -0.04 2.88 2.99 1x4pA17 ASN 44 HB3 0.04 -0.01 0.24 -0.04 2.79 3.02 1x4pA17 ASN 44 HD21 0.02 -0.01 0.05 -0.04 7.03 7.05 1x4pA17 ASN 44 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 1x4pA17 SER 45 H 0.10 0.43 -0.61 -0.55 8.46 7.84 1x4pA17 SER 45 HA 0.12 0.27 0.78 -0.75 4.49 4.90 1x4pA17 SER 45 HB2 0.19 -0.22 0.15 -0.04 3.95 4.02 1x4pA17 SER 45 HB3 0.25 0.13 -0.18 -0.04 3.93 4.09 1x4pA17 LEU 46 H 0.07 0.12 0.16 -0.55 8.37 8.17 1x4pA17 LEU 46 HA 0.07 0.31 0.86 -0.75 4.35 4.83 1x4pA17 LEU 46 HB2 0.03 0.13 0.05 -0.04 1.64 1.81 1x4pA17 LEU 46 HB3 -0.00 -0.02 0.17 -0.04 1.64 1.75 1x4pA17 LEU 46 HG -0.07 0.07 -0.02 -0.04 1.64 1.58 1x4pA17 LEU 46 HD13 -0.26 -0.04 -0.18 -0.04 0.93 0.41 1x4pA17 LEU 46 HD23 -0.16 0.00 -0.06 -0.04 0.89 0.63 1x4pA17 GLU 47 H -0.17 0.11 0.14 -0.55 8.60 8.14 1x4pA17 GLU 47 HA -0.63 0.07 0.40 -0.75 4.29 3.38 1x4pA17 GLU 47 HB2 -0.65 -0.01 0.10 -0.04 2.09 1.49 1x4pA17 GLU 47 HB3 -1.72 0.07 0.04 -0.04 1.99 0.34 1x4pA17 GLU 47 HG2 -0.40 -0.07 -0.02 -0.04 2.34 1.82 1x4pA17 GLU 47 HG3 -0.21 0.01 0.10 -0.04 2.34 2.20 1x4pA17 TYR 48 H -0.03 0.00 -0.52 -0.55 8.29 7.19 1x4pA17 TYR 48 HA 0.15 0.11 0.44 -0.75 4.56 4.50 1x4pA17 TYR 48 HB2 0.16 0.07 -0.21 -0.04 3.06 3.04 1x4pA17 TYR 48 HB3 0.07 -0.10 -0.25 -0.04 2.98 2.66 1x4pA17 TYR 48 HD2 0.12 -0.04 -0.24 -0.04 7.15 6.94 1x4pA17 TYR 48 HE2 0.09 0.05 0.01 -0.04 6.85 6.96 1x4pA17 LYS 49 H 0.11 0.06 -0.52 -0.55 8.42 7.52 1x4pA17 LYS 49 HA 0.12 0.14 0.39 -0.75 4.32 4.21 1x4pA17 LYS 49 HB2 0.16 0.03 0.27 -0.04 1.87 2.29 1x4pA17 LYS 49 HB3 0.16 -0.04 0.01 -0.04 1.79 1.88 1x4pA17 LYS 49 HG2 0.08 -0.03 0.08 -0.04 1.46 1.55 1x4pA17 LYS 49 HG3 0.15 0.04 0.09 -0.04 1.46 1.71 1x4pA17 LYS 49 HD2 0.11 -0.04 0.22 -0.04 1.69 1.94 1x4pA17 LYS 49 HD3 0.08 -0.07 0.04 -0.04 1.68 1.70 1x4pA17 LYS 49 HE2 0.12 0.04 0.12 -0.04 2.99 3.23 1x4pA17 LYS 49 HE3 0.09 -0.08 -0.05 -0.04 2.99 2.90 1x4pA17 TYR 50 H 0.17 0.23 -0.47 -0.55 8.29 7.67 1x4pA17 TYR 50 HA -0.08 0.08 0.62 -0.75 4.56 4.43 1x4pA17 TYR 50 HB2 -0.18 0.09 0.15 -0.04 3.06 3.08 1x4pA17 TYR 50 HB3 -0.09 -0.00 -0.03 -0.04 2.98 2.81 1x4pA17 TYR 50 HD2 -0.07 -0.00 -0.03 -0.04 7.15 7.01 1x4pA17 TYR 50 HE2 -0.04 0.03 -0.02 -0.04 6.85 6.78 1x4pA17 TYR 51 H 0.05 0.29 -0.03 -0.55 8.29 8.05 1x4pA17 TYR 51 HA -0.01 -0.00 0.30 -0.75 4.56 4.09 1x4pA17 TYR 51 HB2 0.19 -0.05 0.13 -0.04 3.06 3.29 1x4pA17 TYR 51 HB3 -0.14 0.12 0.08 -0.04 2.98 3.01 1x4pA17 TYR 51 HD2 -0.11 -0.01 -0.09 -0.04 7.15 6.90 1x4pA17 TYR 51 HE2 -0.05 0.02 -0.05 -0.04 6.85 6.73 1x4pA17 LYS 52 H -0.14 0.25 -0.62 -0.55 8.42 7.36 1x4pA17 LYS 52 HA -0.25 0.14 0.63 -0.75 4.32 4.08 1x4pA17 LYS 52 HB2 -0.18 0.08 0.05 -0.04 1.87 1.78 1x4pA17 LYS 52 HB3 -0.08 -0.01 -0.01 -0.04 1.79 1.65 1x4pA17 LYS 52 HG2 -0.50 -0.04 -0.08 -0.04 1.46 0.81 1x4pA17 LYS 52 HG3 -0.21 0.01 -0.02 -0.04 1.46 1.20 1x4pA17 LYS 52 HD2 -0.11 0.00 0.04 -0.04 1.69 1.58 1x4pA17 LYS 52 HD3 0.04 0.02 -0.04 -0.04 1.68 1.66 1x4pA17 LYS 52 HE2 0.09 0.00 -0.01 -0.04 2.99 3.04 1x4pA17 LYS 52 HE3 0.12 -0.00 -0.01 -0.04 2.99 3.06 1x4pA17 LEU 53 H -0.10 0.13 -0.27 -0.55 8.37 7.59 1x4pA17 LEU 53 HA -0.09 0.09 0.62 -0.75 4.35 4.22 1x4pA17 LEU 53 HB2 -0.10 0.05 0.20 -0.04 1.64 1.76 1x4pA17 LEU 53 HB3 -0.17 -0.06 0.46 -0.04 1.64 1.83 1x4pA17 LEU 53 HG -0.18 -0.01 0.01 -0.04 1.64 1.42 1x4pA17 LEU 53 HD13 -0.28 -0.04 -0.05 -0.04 0.93 0.51 1x4pA17 LEU 53 HD23 -0.10 -0.01 -0.14 -0.04 0.89 0.59 1x4pA17 LYS 54 H -0.14 0.27 0.22 -0.55 8.42 8.22 1x4pA17 LYS 54 HA -0.11 0.02 0.32 -0.75 4.32 3.80 1x4pA17 LYS 54 HB2 -0.07 -0.08 0.07 -0.04 1.87 1.75 1x4pA17 LYS 54 HB3 -0.05 0.02 -0.13 -0.04 1.79 1.59 1x4pA17 LYS 54 HG2 -0.01 0.04 -0.05 -0.04 1.46 1.40 1x4pA17 LYS 54 HG3 -0.05 0.03 -0.00 -0.04 1.46 1.40 1x4pA17 LYS 54 HD2 -0.12 -0.02 0.02 -0.04 1.69 1.53 1x4pA17 LYS 54 HD3 -0.05 -0.07 0.01 -0.04 1.68 1.53 1x4pA17 LYS 54 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.89 1x4pA17 LYS 54 HE3 -0.01 0.07 0.01 -0.04 2.99 3.01 1x4pA17 LEU 55 H -0.16 0.22 -0.68 -0.55 8.37 7.21 1x4pA17 LEU 55 HA -0.13 0.05 0.31 -0.75 4.35 3.83 1x4pA17 LEU 55 HB2 -0.38 0.04 0.11 -0.04 1.64 1.37 1x4pA17 LEU 55 HB3 -0.28 0.05 0.04 -0.04 1.64 1.41 1x4pA17 LEU 55 HG -0.17 -0.01 -0.19 -0.04 1.64 1.23 1x4pA17 LEU 55 HD13 -0.17 -0.01 -0.05 -0.04 0.93 0.66 1x4pA17 LEU 55 HD23 -0.40 -0.02 -0.01 -0.04 0.89 0.42 1x4pA17 ALA 56 H -0.12 0.33 -0.29 -0.55 8.40 7.78 1x4pA17 ALA 56 HA -0.07 0.03 0.45 -0.75 4.34 3.99 1x4pA17 ALA 56 HB3 -0.07 0.03 0.20 -0.04 1.41 1.53 1x4pA17 GLU 57 H -0.08 0.55 -0.02 -0.55 8.60 8.51 1x4pA17 GLU 57 HA -0.05 0.02 0.39 -0.75 4.29 3.91 1x4pA17 GLU 57 HB2 -0.05 -0.02 0.02 -0.04 2.09 1.99 1x4pA17 GLU 57 HB3 -0.07 -0.03 0.05 -0.04 1.99 1.90 1x4pA17 GLU 57 HG2 -0.08 0.03 0.05 -0.04 2.34 2.30 1x4pA17 GLU 57 HG3 -0.06 0.12 -0.21 -0.04 2.34 2.15 1x4pA17 MET 58 H -0.07 0.49 -0.31 -0.55 8.47 8.04 1x4pA17 MET 58 HA -0.04 -0.02 0.45 -0.75 4.52 4.15 1x4pA17 MET 58 HB2 -0.07 0.07 0.13 -0.04 2.15 2.24 1x4pA17 MET 58 HB3 -0.04 -0.04 -0.01 -0.04 2.03 1.89 1x4pA17 MET 58 HG2 -0.05 -0.09 0.05 -0.04 2.63 2.49 1x4pA17 MET 58 HG3 -0.05 -0.16 -0.13 -0.04 2.56 2.18 1x4pA17 MET 58 HE3 -0.02 -0.01 -0.02 -0.04 2.10 2.01 1x4pA17 GLN 59 H -0.06 0.40 -0.30 -0.55 8.47 7.96 1x4pA17 GLN 59 HA -0.04 0.07 0.51 -0.75 4.36 4.15 1x4pA17 GLN 59 HB2 -0.06 0.11 0.29 -0.04 2.15 2.45 1x4pA17 GLN 59 HB3 -0.04 -0.09 -0.02 -0.04 2.02 1.83 1x4pA17 GLN 59 HG2 -0.05 0.00 0.03 -0.04 2.40 2.34 1x4pA17 GLN 59 HG3 -0.08 0.06 0.02 -0.04 2.39 2.34 1x4pA17 GLN 59 HE21 -0.09 -0.00 -0.11 -0.04 6.97 6.73 1x4pA17 GLN 59 HE22 -0.05 -0.07 -0.03 -0.04 7.69 7.50 1x4pA17 ARG 60 H -0.04 0.58 0.05 -0.55 8.46 8.50 1x4pA17 ARG 60 HA -0.02 -0.03 0.30 -0.75 4.34 3.83 1x4pA17 ARG 60 HB2 -0.02 -0.10 0.05 -0.04 1.90 1.79 1x4pA17 ARG 60 HB3 -0.03 -0.01 0.12 -0.04 1.80 1.84 1x4pA17 ARG 60 HG2 -0.04 0.10 0.19 -0.04 1.67 1.89 1x4pA17 ARG 60 HG3 -0.03 0.05 -0.18 -0.04 1.67 1.46 1x4pA17 ARG 60 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.07 1x4pA17 ARG 60 HD3 -0.03 -0.08 -0.02 -0.04 3.22 3.05 1x4pA17 SER 61 H -0.03 0.18 -0.87 -0.55 8.46 7.19 1x4pA17 SER 61 HA -0.02 -0.04 0.67 -0.75 4.49 4.35 1x4pA17 SER 61 HB2 -0.03 0.15 0.10 -0.04 3.95 4.14 1x4pA17 SER 61 HB3 -0.02 -0.09 -0.03 -0.04 3.93 3.75 1x4pA17 GLY 62 H -0.02 0.02 0.08 -0.55 8.43 7.96 1x4pA17 GLY 62 HA2 -0.01 -0.07 0.32 -0.51 4.01 3.74 1x4pA17 GLY 62 HA3 -0.02 0.29 0.88 -0.51 4.01 4.65 1x4pA17 PRO 63 HA -0.01 0.12 0.44 -0.51 4.44 4.49 1x4pA17 PRO 63 HB2 -0.01 0.02 0.00 -0.04 2.28 2.26 1x4pA17 PRO 63 HB3 -0.01 0.02 0.12 -0.04 2.02 2.12 1x4pA17 PRO 63 HG2 -0.01 0.04 0.08 -0.04 2.03 2.09 1x4pA17 PRO 63 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 1x4pA17 PRO 63 HD2 -0.01 0.14 0.22 -0.04 3.68 3.98 1x4pA17 PRO 63 HD3 -0.01 0.05 0.22 -0.04 3.65 3.86 1x4pA17 SER 64 H -0.01 0.11 -0.25 -0.55 8.46 7.77 1x4pA17 SER 64 HA -0.01 0.16 0.94 -0.75 4.49 4.82 1x4pA17 SER 64 HB2 -0.01 -0.07 0.06 -0.04 3.95 3.90 1x4pA17 SER 64 HB3 -0.01 0.09 -0.01 -0.04 3.93 3.96 1x4pA17 SER 65 H -0.01 0.14 0.02 -0.55 8.46 8.06 1x4pA17 SER 65 HA -0.01 0.07 0.30 -0.75 4.49 4.10 1x4pA17 SER 65 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.02 1x4pA17 SER 65 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.85 1x4pA17 GLY 66 H -0.01 0.18 0.11 -0.55 8.43 8.17 1x4pA17 GLY 66 HA2 -0.01 0.10 0.26 -0.51 4.01 3.85 1x4pA17 GLY 66 HA3 -0.01 0.15 0.63 -0.51 4.01 4.28