============================================================================= 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. TYR 20 0.840 13.105 8.871 0.711 -99.200 -91.000 TRP 36 1.040 4.166 -3.253 -1.060 -99.200 -91.000 TRP6 36 1.020 1.903 -2.765 -1.515 -99.200 -91.000 TYR 37 0.840 8.890 2.715 -3.809 -99.200 -91.000 HIS 46 0.900 14.710 2.036 -2.941 -99.200 -91.000 TRP 47 1.040 14.351 5.164 -11.003 -99.200 -91.000 TRP6 47 1.020 12.927 3.336 -11.445 -99.200 -91.000 HIS 50 0.900 11.995 -0.573 -7.293 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2danA17 GLY 1 HA2 -0.00 -0.02 0.18 -0.51 4.01 3.65 2danA17 GLY 1 HA3 -0.00 -0.03 0.12 -0.51 4.01 3.60 2danA17 SER 2 H -0.00 0.22 0.05 -0.55 8.46 8.18 2danA17 SER 2 HA -0.00 0.05 0.80 -0.75 4.49 4.59 2danA17 SER 2 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 2danA17 SER 2 HB3 -0.00 0.03 0.15 -0.04 3.93 4.06 2danA17 SER 3 H -0.00 0.11 0.16 -0.55 8.46 8.19 2danA17 SER 3 HA -0.00 0.22 0.85 -0.75 4.49 4.81 2danA17 SER 3 HB2 -0.00 0.05 -0.10 -0.04 3.95 3.86 2danA17 SER 3 HB3 -0.00 -0.01 -0.00 -0.04 3.93 3.88 2danA17 GLY 4 H -0.00 0.01 0.12 -0.55 8.43 8.02 2danA17 GLY 4 HA2 -0.00 -0.00 0.37 -0.51 4.01 3.87 2danA17 GLY 4 HA3 -0.00 0.12 0.56 -0.51 4.01 4.17 2danA17 SER 5 H -0.00 0.40 0.31 -0.55 8.46 8.62 2danA17 SER 5 HA -0.00 0.04 0.48 -0.75 4.49 4.25 2danA17 SER 5 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.01 2danA17 SER 5 HB3 -0.00 0.10 -0.10 -0.04 3.93 3.89 2danA17 SER 6 H -0.00 0.08 0.13 -0.55 8.46 8.13 2danA17 SER 6 HA -0.00 0.17 0.60 -0.75 4.49 4.51 2danA17 SER 6 HB2 -0.00 -0.12 0.15 -0.04 3.95 3.94 2danA17 SER 6 HB3 -0.00 0.05 0.09 -0.04 3.93 4.03 2danA17 GLY 7 H -0.00 0.11 0.09 -0.55 8.43 8.08 2danA17 GLY 7 HA2 -0.00 0.15 0.49 -0.51 4.01 4.14 2danA17 GLY 7 HA3 -0.00 0.09 0.34 -0.51 4.01 3.93 2danA17 LEU 8 H -0.00 0.11 0.03 -0.55 8.37 7.96 2danA17 LEU 8 HA -0.00 0.12 0.53 -0.75 4.35 4.25 2danA17 LEU 8 HB2 -0.00 0.00 0.21 -0.04 1.64 1.81 2danA17 LEU 8 HB3 -0.00 0.04 0.13 -0.04 1.64 1.76 2danA17 LEU 8 HG -0.00 0.03 0.02 -0.04 1.64 1.64 2danA17 LEU 8 HD13 -0.00 -0.01 0.07 -0.04 0.93 0.95 2danA17 LEU 8 HD23 -0.00 0.02 0.03 -0.04 0.89 0.89 2danA17 GLU 9 H -0.00 0.49 0.17 -0.55 8.60 8.71 2danA17 GLU 9 HA -0.00 0.16 0.90 -0.75 4.29 4.59 2danA17 GLU 9 HB2 -0.00 -0.02 -0.17 -0.04 2.09 1.85 2danA17 GLU 9 HB3 -0.00 0.04 0.15 -0.04 1.99 2.14 2danA17 GLU 9 HG2 -0.00 -0.00 -0.02 -0.04 2.34 2.27 2danA17 GLU 9 HG3 -0.00 -0.03 -0.19 -0.04 2.34 2.07 2danA17 ALA 10 H -0.01 0.24 -0.05 -0.55 8.40 8.04 2danA17 ALA 10 HA -0.01 0.19 0.93 -0.75 4.34 4.71 2danA17 ALA 10 HB3 -0.01 0.00 0.03 -0.04 1.41 1.40 2danA17 VAL 11 H -0.01 0.23 -0.02 -0.55 8.24 7.90 2danA17 VAL 11 HA -0.01 0.18 0.97 -0.75 4.13 4.52 2danA17 VAL 11 HB -0.01 -0.01 0.13 -0.04 2.12 2.19 2danA17 VAL 11 HG13 -0.01 0.03 -0.14 -0.04 0.97 0.81 2danA17 VAL 11 HG23 -0.01 -0.01 -0.20 -0.04 0.95 0.69 2danA17 ALA 12 H -0.01 0.19 0.10 -0.55 8.40 8.13 2danA17 ALA 12 HA -0.01 0.16 0.85 -0.75 4.34 4.58 2danA17 ALA 12 HB3 -0.02 0.01 0.03 -0.04 1.41 1.40 2danA17 PRO 13 HA -0.02 0.08 0.38 -0.51 4.44 4.36 2danA17 PRO 13 HB2 -0.03 0.04 0.19 -0.04 2.28 2.44 2danA17 PRO 13 HB3 -0.02 0.02 0.14 -0.04 2.02 2.12 2danA17 PRO 13 HG2 -0.03 0.04 -0.04 -0.04 2.03 1.96 2danA17 PRO 13 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 2danA17 PRO 13 HD2 -0.02 0.06 0.19 -0.04 3.68 3.86 2danA17 PRO 13 HD3 -0.02 0.18 0.21 -0.04 3.65 3.98 2danA17 GLU 14 H -0.04 0.15 0.19 -0.55 8.60 8.35 2danA17 GLU 14 HA -0.07 0.22 0.87 -0.75 4.29 4.55 2danA17 GLU 14 HB2 -0.09 -0.01 0.04 -0.04 2.09 2.00 2danA17 GLU 14 HB3 -0.05 0.07 -0.06 -0.04 1.99 1.92 2danA17 GLU 14 HG2 -0.04 -0.08 0.06 -0.04 2.34 2.23 2danA17 GLU 14 HG3 -0.06 0.01 -0.11 -0.04 2.34 2.13 2danA17 ARG 15 H -0.13 0.25 0.17 -0.55 8.46 8.20 2danA17 ARG 15 HA -0.26 0.13 0.63 -0.75 4.34 4.08 2danA17 ARG 15 HB2 -0.19 0.03 -0.01 -0.04 1.90 1.69 2danA17 ARG 15 HB3 -0.14 0.07 0.04 -0.04 1.80 1.73 2danA17 ARG 15 HG2 -0.11 -0.04 -0.01 -0.04 1.67 1.46 2danA17 ARG 15 HG3 -0.09 -0.03 -0.07 -0.04 1.67 1.44 2danA17 ARG 15 HD2 -0.06 -0.01 -0.17 -0.04 3.22 2.94 2danA17 ARG 15 HD3 -0.08 0.18 -0.67 -0.04 3.22 2.60 2danA17 PRO 16 HA -0.58 0.12 0.36 -0.51 4.44 3.83 2danA17 PRO 16 HB2 -1.45 -0.14 0.03 -0.04 2.28 0.68 2danA17 PRO 16 HB3 -2.75 0.08 0.01 -0.04 2.02 -0.68 2danA17 PRO 16 HG2 -0.77 -0.02 -0.16 -0.04 2.03 1.03 2danA17 PRO 16 HG3 -3.04 0.05 -0.17 -0.04 2.03 -1.17 2danA17 PRO 16 HD2 -0.47 0.24 0.21 -0.04 3.68 3.61 2danA17 PRO 16 HD3 -0.78 0.13 0.10 -0.04 3.65 3.06 2danA17 ARG 17 H -0.33 0.21 0.09 -0.55 8.46 7.88 2danA17 ARG 17 HA -0.11 0.19 0.52 -0.75 4.34 4.19 2danA17 ARG 17 HB2 -0.11 0.06 -0.30 -0.04 1.90 1.50 2danA17 ARG 17 HB3 -0.07 0.04 -0.05 -0.04 1.80 1.68 2danA17 ARG 17 HG2 -0.06 0.05 -0.09 -0.04 1.67 1.52 2danA17 ARG 17 HG3 -0.05 -0.30 -0.27 -0.04 1.67 1.02 2danA17 ARG 17 HD2 -0.06 -0.26 -0.56 -0.04 3.22 2.30 2danA17 ARG 17 HD3 -0.09 0.14 -0.14 -0.04 3.22 3.09 2danA17 CYS 18 H -0.02 0.50 0.16 -0.55 8.50 8.59 2danA17 CYS 18 HA -0.06 0.15 0.18 -0.75 4.58 4.10 2danA17 CYS 18 HB2 0.06 0.25 0.21 -0.04 2.97 3.44 2danA17 CYS 18 HB3 0.05 -0.28 0.23 -0.04 2.97 2.92 2danA17 ALA 19 H -0.27 0.10 0.32 -0.55 8.40 8.02 2danA17 ALA 19 HA -0.24 0.32 0.89 -0.75 4.34 4.56 2danA17 ALA 19 HB3 -0.51 0.03 0.14 -0.04 1.41 1.02 2danA17 TYR 20 H 0.14 -0.30 0.06 -0.55 8.29 7.64 2danA17 TYR 20 HA 0.04 0.36 0.96 -0.75 4.56 5.17 2danA17 TYR 20 HB2 0.23 0.09 0.04 -0.04 3.06 3.38 2danA17 TYR 20 HB3 0.16 -0.22 0.14 -0.04 2.98 3.03 2danA17 TYR 20 HD2 0.11 -0.04 -0.17 -0.04 7.15 7.01 2danA17 TYR 20 HE2 0.06 0.05 -0.05 -0.04 6.85 6.87 2danA17 CYS 21 H 0.20 -0.29 0.14 -0.55 8.50 8.00 2danA17 CYS 21 HA -0.03 0.36 0.87 -0.75 4.58 5.03 2danA17 CYS 21 HB2 0.10 0.14 0.07 -0.04 2.97 3.23 2danA17 CYS 21 HB3 0.34 0.00 -0.04 -0.04 2.97 3.23 2danA17 SER 22 H 0.02 -0.30 -0.15 -0.55 8.46 7.49 2danA17 SER 22 HA -0.03 0.27 0.26 -0.75 4.49 4.23 2danA17 SER 22 HB2 -0.03 0.23 0.07 -0.04 3.95 4.18 2danA17 SER 22 HB3 -0.03 0.03 0.12 -0.04 3.93 4.01 2danA17 ALA 23 H 0.02 -0.21 0.02 -0.55 8.40 7.69 2danA17 ALA 23 HA -0.01 0.36 0.90 -0.75 4.34 4.84 2danA17 ALA 23 HB3 0.03 0.01 -0.06 -0.04 1.41 1.35 2danA17 GLU 24 H -0.02 0.18 0.10 -0.55 8.60 8.31 2danA17 GLU 24 HA -0.09 0.27 0.32 -0.75 4.29 4.03 2danA17 GLU 24 HB2 -0.03 -0.07 0.16 -0.04 2.09 2.12 2danA17 GLU 24 HB3 -0.04 0.05 -0.02 -0.04 1.99 1.94 2danA17 GLU 24 HG2 -0.09 0.07 -0.01 -0.04 2.34 2.27 2danA17 GLU 24 HG3 -0.06 0.01 0.05 -0.04 2.34 2.29 2danA17 ALA 25 H -0.13 0.22 -0.18 -0.55 8.40 7.76 2danA17 ALA 25 HA 0.09 0.04 0.45 -0.75 4.34 4.16 2danA17 ALA 25 HB3 0.17 -0.03 -0.34 -0.04 1.41 1.16 2danA17 SER 26 H 0.21 0.08 0.13 -0.55 8.46 8.33 2danA17 SER 26 HA 0.13 0.25 0.89 -0.75 4.49 5.00 2danA17 SER 26 HB2 0.10 -0.00 0.10 -0.04 3.95 4.10 2danA17 SER 26 HB3 0.11 0.01 -0.01 -0.04 3.93 4.00 2danA17 LYS 27 H 0.26 0.05 0.21 -0.55 8.42 8.39 2danA17 LYS 27 HA 0.14 0.24 0.97 -0.75 4.32 4.92 2danA17 LYS 27 HB2 0.10 -0.04 0.04 -0.04 1.87 1.93 2danA17 LYS 27 HB3 0.04 0.07 0.06 -0.04 1.79 1.92 2danA17 LYS 27 HG2 0.10 -0.07 -0.09 -0.04 1.46 1.36 2danA17 LYS 27 HG3 0.05 -0.00 -0.02 -0.04 1.46 1.45 2danA17 LYS 27 HD2 0.06 0.03 0.01 -0.04 1.69 1.75 2danA17 LYS 27 HD3 0.11 0.11 -0.37 -0.04 1.68 1.50 2danA17 LYS 27 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 2danA17 LYS 27 HE3 0.05 0.04 -0.02 -0.04 2.99 3.02 2danA17 ARG 28 H -0.18 0.19 0.12 -0.55 8.46 8.04 2danA17 ARG 28 HA -0.34 0.13 0.89 -0.75 4.34 4.26 2danA17 ARG 28 HB2 -0.55 0.02 0.05 -0.04 1.90 1.38 2danA17 ARG 28 HB3 -0.52 -0.14 0.06 -0.04 1.80 1.16 2danA17 ARG 28 HG2 -2.67 -0.00 -0.08 -0.04 1.67 -1.13 2danA17 ARG 28 HG3 -2.94 -0.02 -0.15 -0.04 1.67 -1.48 2danA17 ARG 28 HD2 -0.91 -0.08 -0.35 -0.04 3.22 1.84 2danA17 ARG 28 HD3 -1.42 -0.04 -0.19 -0.04 3.22 1.53 2danA17 CYS 29 H -0.09 0.33 0.12 -0.55 8.50 8.31 2danA17 CYS 29 HA 0.06 0.10 0.41 -0.75 4.58 4.39 2danA17 CYS 29 HB2 0.24 0.12 0.14 -0.04 2.97 3.43 2danA17 CYS 29 HB3 0.17 -0.31 0.30 -0.04 2.97 3.10 2danA17 SER 30 H -0.01 0.19 0.24 -0.55 8.46 8.33 2danA17 SER 30 HA -0.02 0.17 0.37 -0.75 4.49 4.25 2danA17 SER 30 HB2 -0.03 0.03 0.14 -0.04 3.95 4.04 2danA17 SER 30 HB3 -0.04 -0.01 0.03 -0.04 3.93 3.87 2danA17 ARG 31 H 0.06 -0.22 -0.75 -0.55 8.46 7.00 2danA17 ARG 31 HA 0.03 0.27 0.68 -0.75 4.34 4.57 2danA17 ARG 31 HB2 0.23 -0.17 0.07 -0.04 1.90 1.99 2danA17 ARG 31 HB3 0.15 0.10 0.01 -0.04 1.80 2.02 2danA17 ARG 31 HG2 -0.02 0.09 -0.11 -0.04 1.67 1.59 2danA17 ARG 31 HG3 0.01 -0.11 -0.02 -0.04 1.67 1.51 2danA17 ARG 31 HD2 -0.09 -0.03 -0.01 -0.04 3.22 3.04 2danA17 ARG 31 HD3 0.21 0.07 -0.02 -0.04 3.22 3.44 2danA17 CYS 32 H 0.12 -0.19 0.06 -0.55 8.50 7.93 2danA17 CYS 32 HA 0.03 0.32 0.87 -0.75 4.58 5.06 2danA17 CYS 32 HB2 0.04 0.10 0.07 -0.04 2.97 3.14 2danA17 CYS 32 HB3 0.05 -0.10 0.04 -0.04 2.97 2.91 2danA17 GLN 33 H 0.04 -0.03 0.24 -0.55 8.47 8.17 2danA17 GLN 33 HA -0.13 -0.04 0.30 -0.75 4.36 3.74 2danA17 GLN 33 HB2 -0.05 0.22 0.14 -0.04 2.15 2.42 2danA17 GLN 33 HB3 -0.12 -0.05 0.12 -0.04 2.02 1.93 2danA17 GLN 33 HG2 -0.04 -0.01 -0.14 -0.04 2.40 2.16 2danA17 GLN 33 HG3 -0.04 0.13 -0.15 -0.04 2.39 2.29 2danA17 GLN 33 HE21 -0.00 0.03 -0.17 -0.04 6.97 6.79 2danA17 GLN 33 HE22 -0.02 -0.03 -0.15 -0.04 7.69 7.45 2danA17 ASN 34 H 0.03 -0.12 -0.15 -0.55 8.53 7.75 2danA17 ASN 34 HA -0.05 0.30 0.85 -0.75 4.76 5.11 2danA17 ASN 34 HB2 0.07 -0.13 -0.04 -0.04 2.88 2.74 2danA17 ASN 34 HB3 0.05 0.04 0.09 -0.04 2.79 2.93 2danA17 ASN 34 HD21 0.01 0.02 -0.56 -0.04 7.03 6.46 2danA17 ASN 34 HD22 0.01 0.02 -0.09 -0.04 7.74 7.64 2danA17 GLU 35 H -0.10 -0.12 0.07 -0.55 8.60 7.91 2danA17 GLU 35 HA -0.07 0.33 0.89 -0.75 4.29 4.68 2danA17 GLU 35 HB2 0.08 0.04 -0.09 -0.04 2.09 2.08 2danA17 GLU 35 HB3 -0.04 -0.13 0.01 -0.04 1.99 1.78 2danA17 GLU 35 HG2 -0.27 0.02 0.03 -0.04 2.34 2.09 2danA17 GLU 35 HG3 -0.78 0.06 0.11 -0.04 2.34 1.70 2danA17 TRP 36 H -0.20 0.27 0.18 -0.55 7.97 7.67 2danA17 TRP 36 HA -0.05 0.23 0.91 -0.75 4.62 4.95 2danA17 TRP 36 HB2 -0.17 0.30 0.05 -0.04 3.23 3.37 2danA17 TRP 36 HB3 -0.10 -0.12 -0.21 -0.04 3.23 2.77 2danA17 TRP 36 HD1 -0.06 0.05 -0.14 -0.04 7.22 7.02 2danA17 TRP 36 HE1 -0.01 0.07 -0.14 -0.04 10.20 10.08 2danA17 TRP 36 HE3 0.00 -0.12 -0.50 -0.04 7.59 6.93 2danA17 TRP 36 HZ2 0.00 0.04 -0.10 -0.04 7.44 7.34 2danA17 TRP 36 HZ3 0.01 0.25 -0.58 -0.04 7.13 6.77 2danA17 TRP 36 HH2 0.01 0.05 -0.09 -0.04 7.19 7.12 2danA17 TYR 37 H 0.34 0.54 0.12 -0.55 8.29 8.75 2danA17 TYR 37 HA 0.11 -0.17 0.74 -0.75 4.56 4.48 2danA17 TYR 37 HB2 0.05 0.12 -0.07 -0.04 3.06 3.12 2danA17 TYR 37 HB3 0.05 -0.01 0.02 -0.04 2.98 3.00 2danA17 TYR 37 HD2 0.02 -0.11 -0.25 -0.04 7.15 6.77 2danA17 TYR 37 HE2 -0.07 -0.02 -0.14 -0.04 6.85 6.59 2danA17 CYS 38 H 0.16 0.01 0.14 -0.55 8.50 8.26 2danA17 CYS 38 HA 0.11 0.10 0.50 -0.75 4.58 4.53 2danA17 CYS 38 HB2 0.06 0.19 -0.00 -0.04 2.97 3.18 2danA17 CYS 38 HB3 0.07 -0.03 -0.12 -0.04 2.97 2.85 2danA17 CYS 39 H 0.12 -0.03 -0.07 -0.55 8.50 7.98 2danA17 CYS 39 HA 0.04 0.32 0.82 -0.75 4.58 5.00 2danA17 CYS 39 HB2 0.02 -0.10 0.02 -0.04 2.97 2.87 2danA17 CYS 39 HB3 -0.00 -0.07 0.06 -0.04 2.97 2.92 2danA17 ARG 40 H -0.01 0.28 0.12 -0.55 8.46 8.30 2danA17 ARG 40 HA -0.07 0.10 0.33 -0.75 4.34 3.94 2danA17 ARG 40 HB2 -0.04 0.09 0.10 -0.04 1.90 2.01 2danA17 ARG 40 HB3 -0.05 -0.02 0.12 -0.04 1.80 1.82 2danA17 ARG 40 HG2 -0.08 0.07 -0.06 -0.04 1.67 1.56 2danA17 ARG 40 HG3 -0.11 -0.02 -0.30 -0.04 1.67 1.19 2danA17 ARG 40 HD2 -0.12 -0.06 -0.01 -0.04 3.22 2.99 2danA17 ARG 40 HD3 -0.07 0.04 -0.00 -0.04 3.22 3.14 2danA17 GLU 41 H -0.06 0.11 -0.16 -0.55 8.60 7.95 2danA17 GLU 41 HA -0.11 0.14 0.33 -0.75 4.29 3.90 2danA17 GLU 41 HB2 -0.07 0.02 0.09 -0.04 2.09 2.08 2danA17 GLU 41 HB3 -0.14 -0.01 -0.01 -0.04 1.99 1.79 2danA17 GLU 41 HG2 -0.11 0.01 -0.01 -0.04 2.34 2.18 2danA17 GLU 41 HG3 -0.07 0.05 0.03 -0.04 2.34 2.30 2danA17 CYS 42 H -0.10 0.10 -0.27 -0.55 8.50 7.69 2danA17 CYS 42 HA -0.47 0.10 0.42 -0.75 4.58 3.87 2danA17 CYS 42 HB2 0.11 0.11 0.20 -0.04 2.97 3.35 2danA17 CYS 42 HB3 0.32 -0.10 0.07 -0.04 2.97 3.22 2danA17 GLN 43 H -0.17 0.40 -0.16 -0.55 8.47 7.98 2danA17 GLN 43 HA -1.71 -0.02 0.32 -0.75 4.36 2.19 2danA17 GLN 43 HB2 -0.74 -0.06 0.02 -0.04 2.15 1.33 2danA17 GLN 43 HB3 -0.35 0.21 0.06 -0.04 2.02 1.90 2danA17 GLN 43 HG2 -0.36 0.06 0.01 -0.04 2.40 2.07 2danA17 GLN 43 HG3 -0.96 -0.06 0.02 -0.04 2.39 1.35 2danA17 GLN 43 HE21 -0.06 0.03 -0.09 -0.04 6.97 6.81 2danA17 GLN 43 HE22 -0.13 0.02 -0.11 -0.04 7.69 7.43 2danA17 VAL 44 H -0.16 0.32 -0.87 -0.55 8.24 6.98 2danA17 VAL 44 HA -0.10 0.11 0.82 -0.75 4.13 4.21 2danA17 VAL 44 HB -0.10 0.13 0.16 -0.04 2.12 2.26 2danA17 VAL 44 HG13 -0.10 -0.01 0.01 -0.04 0.97 0.82 2danA17 VAL 44 HG23 -0.18 0.01 -0.10 -0.04 0.95 0.63 2danA17 LYS 45 H -0.07 0.42 0.23 -0.55 8.42 8.44 2danA17 LYS 45 HA 0.09 0.11 0.53 -0.75 4.32 4.29 2danA17 LYS 45 HB2 -0.24 -0.07 0.22 -0.04 1.87 1.74 2danA17 LYS 45 HB3 0.23 0.04 0.06 -0.04 1.79 2.08 2danA17 LYS 45 HG2 -0.08 0.03 0.02 -0.04 1.46 1.39 2danA17 LYS 45 HG3 -0.27 0.15 -0.06 -0.04 1.46 1.24 2danA17 LYS 45 HD2 -1.44 -0.09 -0.06 -0.04 1.69 0.06 2danA17 LYS 45 HD3 -0.11 0.06 -0.01 -0.04 1.68 1.58 2danA17 LYS 45 HE2 -0.19 -0.06 -0.09 -0.04 2.99 2.60 2danA17 LYS 45 HE3 -0.19 -0.01 -0.06 -0.04 2.99 2.69 2danA17 HIS 46 H 0.32 0.55 0.09 -0.55 8.41 8.82 2danA17 HIS 46 HA 0.24 0.15 0.47 -0.75 4.63 4.74 2danA17 HIS 46 HB2 0.39 0.01 0.01 -0.04 3.26 3.62 2danA17 HIS 46 HB3 0.42 -0.03 -0.06 -0.04 3.20 3.50 2danA17 HIS 46 HD2 0.12 0.02 0.11 -0.04 6.97 7.18 2danA17 HIS 46 HE1 0.19 0.02 -0.05 -0.04 7.75 7.87 2danA17 TRP 47 H 0.32 0.15 -0.97 -0.55 7.97 6.92 2danA17 TRP 47 HA 0.07 -0.06 0.37 -0.75 4.62 4.25 2danA17 TRP 47 HB2 -0.02 0.11 0.21 -0.04 3.23 3.49 2danA17 TRP 47 HB3 -0.01 0.12 0.15 -0.04 3.23 3.45 2danA17 TRP 47 HD1 -0.01 0.04 -0.04 -0.04 7.22 7.17 2danA17 TRP 47 HE1 -0.02 0.05 -0.04 -0.04 10.20 10.15 2danA17 TRP 47 HE3 0.14 0.06 0.10 -0.04 7.59 7.85 2danA17 TRP 47 HZ2 -0.02 0.08 -0.02 -0.04 7.44 7.43 2danA17 TRP 47 HZ3 0.19 -0.11 -0.01 -0.04 7.13 7.16 2danA17 TRP 47 HH2 -0.02 0.01 -0.03 -0.04 7.19 7.11 2danA17 GLU 48 H 0.18 0.30 -0.15 -0.55 8.60 8.39 2danA17 GLU 48 HA -0.15 0.02 0.30 -0.75 4.29 3.71 2danA17 GLU 48 HB2 0.06 0.01 0.12 -0.04 2.09 2.24 2danA17 GLU 48 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 2danA17 GLU 48 HG2 -0.05 0.03 -0.10 -0.04 2.34 2.18 2danA17 GLU 48 HG3 -0.02 -0.01 0.07 -0.04 2.34 2.34 2danA17 LYS 49 H -0.23 0.32 -0.83 -0.55 8.42 7.13 2danA17 LYS 49 HA -0.18 0.13 0.83 -0.75 4.32 4.35 2danA17 LYS 49 HB2 -0.84 0.09 0.15 -0.04 1.87 1.23 2danA17 LYS 49 HB3 -0.12 -0.03 0.08 -0.04 1.79 1.68 2danA17 LYS 49 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.40 2danA17 LYS 49 HG3 -0.06 -0.09 -0.13 -0.04 1.46 1.13 2danA17 LYS 49 HD2 0.16 -0.03 0.05 -0.04 1.69 1.82 2danA17 LYS 49 HD3 0.26 0.01 0.05 -0.04 1.68 1.96 2danA17 LYS 49 HE2 0.07 0.00 0.01 -0.04 2.99 3.03 2danA17 LYS 49 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 2danA17 HIS 50 H -0.39 0.50 0.28 -0.55 8.41 8.26 2danA17 HIS 50 HA -0.08 0.06 0.53 -0.75 4.63 4.39 2danA17 HIS 50 HB2 0.28 -0.00 -0.02 -0.04 3.26 3.48 2danA17 HIS 50 HB3 0.01 -0.06 0.17 -0.04 3.20 3.27 2danA17 HIS 50 HD2 0.62 0.04 -0.02 -0.04 6.97 7.57 2danA17 HIS 50 HE1 0.13 0.04 -0.12 -0.04 7.75 7.75 2danA17 GLY 51 H -1.09 0.41 0.14 -0.55 8.43 7.34 2danA17 GLY 51 HA2 -1.27 -0.08 0.28 -0.51 4.01 2.43 2danA17 GLY 51 HA3 -1.36 0.07 0.19 -0.51 4.01 2.40 2danA17 LYS 52 H -0.41 0.11 -1.08 -0.55 8.42 6.49 2danA17 LYS 52 HA -0.20 -0.01 0.32 -0.75 4.32 3.68 2danA17 LYS 52 HB2 -0.15 0.16 0.15 -0.04 1.87 1.99 2danA17 LYS 52 HB3 -0.11 -0.06 0.04 -0.04 1.79 1.61 2danA17 LYS 52 HG2 -0.17 -0.07 0.03 -0.04 1.46 1.22 2danA17 LYS 52 HG3 -0.19 0.10 0.06 -0.04 1.46 1.39 2danA17 LYS 52 HD2 -0.08 -0.04 0.05 -0.04 1.69 1.58 2danA17 LYS 52 HD3 -0.08 -0.04 0.07 -0.04 1.68 1.58 2danA17 LYS 52 HE2 -0.07 -0.03 0.13 -0.04 2.99 2.97 2danA17 LYS 52 HE3 -0.07 0.16 0.16 -0.04 2.99 3.19 2danA17 THR 53 H -0.23 0.49 0.07 -0.55 8.28 8.07 2danA17 THR 53 HA -0.10 0.18 0.82 -0.75 4.39 4.54 2danA17 THR 53 HB -0.04 -0.05 0.10 -0.04 4.32 4.29 2danA17 THR 53 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.10 2danA17 CYS 54 H -0.46 0.40 -0.23 -0.55 8.50 7.66 2danA17 CYS 54 HA -0.33 -0.16 0.23 -0.75 4.58 3.57 2danA17 CYS 54 HB2 -0.86 -0.08 -0.32 -0.04 2.97 1.68 2danA17 CYS 54 HB3 -0.35 0.20 -0.07 -0.04 2.97 2.70 2danA17 SER 55 H 0.01 -0.10 0.03 -0.55 8.46 7.86 2danA17 SER 55 HA 0.03 -0.02 0.25 -0.75 4.49 3.99 2danA17 SER 55 HB2 -0.02 0.23 -0.19 -0.04 3.95 3.94 2danA17 SER 55 HB3 0.01 0.12 0.21 -0.04 3.93 4.23 2danA17 GLY 56 H -0.01 -0.18 -0.22 -0.55 8.43 7.47 2danA17 GLY 56 HA2 -0.02 0.19 0.33 -0.51 4.01 4.01 2danA17 GLY 56 HA3 -0.01 -0.04 0.40 -0.51 4.01 3.85 2danA17 PRO 57 HA 0.00 0.12 0.37 -0.51 4.44 4.42 2danA17 PRO 57 HB2 0.00 0.04 -0.01 -0.04 2.28 2.27 2danA17 PRO 57 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2danA17 PRO 57 HG2 0.01 0.05 0.01 -0.04 2.03 2.06 2danA17 PRO 57 HG3 0.01 0.04 0.06 -0.04 2.03 2.09 2danA17 PRO 57 HD2 0.01 0.02 0.20 -0.04 3.68 3.86 2danA17 PRO 57 HD3 0.00 0.15 0.17 -0.04 3.65 3.93 2danA17 SER 58 H 0.01 -0.03 -0.48 -0.55 8.46 7.41 2danA17 SER 58 HA 0.01 0.02 0.32 -0.75 4.49 4.09 2danA17 SER 58 HB2 0.01 0.07 0.01 -0.04 3.95 4.00 2danA17 SER 58 HB3 0.01 0.05 0.14 -0.04 3.93 4.09 2danA17 SER 59 H 0.01 0.34 -0.31 -0.55 8.46 7.94 2danA17 SER 59 HA 0.00 0.07 0.35 -0.75 4.49 4.16 2danA17 SER 59 HB2 0.01 0.14 -0.27 -0.04 3.95 3.78 2danA17 SER 59 HB3 0.01 -0.05 -0.14 -0.04 3.93 3.72 2danA17 GLY 60 H 0.00 0.21 0.04 -0.55 8.43 8.14 2danA17 GLY 60 HA2 0.00 0.13 0.29 -0.51 4.01 3.92 2danA17 GLY 60 HA3 0.00 0.15 0.22 -0.51 4.01 3.88