============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 15 1.040 17.596 3.348 55.649 -99.200 -91.000 TRP6 15 1.020 16.307 4.674 54.146 -99.200 -91.000 TRP 20 1.040 14.236 14.989 68.465 -99.200 -91.000 TRP6 20 1.020 12.907 15.042 66.525 -99.200 -91.000 TRP 22 1.040 16.526 8.197 69.035 -99.200 -91.000 TRP6 22 1.020 16.745 5.968 69.731 -99.200 -91.000 TYR 29 0.840 13.391 8.475 62.464 -99.200 -91.000 TRP 39 1.040 14.194 11.020 52.138 -99.200 -91.000 TRP6 39 1.020 12.053 11.359 53.056 -99.200 -91.000 HIS 46 0.900 20.543 11.618 39.466 -99.200 -91.000 HIS 66 0.900 25.269 -2.246 38.702 -99.200 -91.000 TRP 68 1.040 24.943 4.707 38.607 -99.200 -91.000 TRP6 68 1.020 26.226 6.674 38.307 -99.200 -91.000 TYR 75 0.840 18.345 3.236 40.161 -99.200 -91.000 TYR 83 0.840 24.562 4.050 50.440 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqbA1 ARG 2 HA -0.55 0.05 0.42 -0.75 4.34 3.51 1iqbA1 ARG 2 HB2 -0.29 -0.00 0.05 -0.04 1.90 1.62 1iqbA1 ARG 2 HB3 -0.46 0.03 0.13 -0.04 1.80 1.46 1iqbA1 ARG 2 HG2 -1.58 -0.09 0.12 -0.04 1.67 0.08 1iqbA1 ARG 2 HG3 -0.51 -0.06 0.07 -0.04 1.67 1.13 1iqbA1 ARG 2 HD2 -0.79 -0.08 0.03 -0.04 3.22 2.33 1iqbA1 ARG 2 HD3 -0.41 0.00 0.04 -0.04 3.22 2.80 1iqbA1 CYS 3 H -0.19 0.51 0.07 -0.55 8.50 8.35 1iqbA1 CYS 3 HA -0.06 0.10 0.57 -0.75 4.58 4.43 1iqbA1 CYS 3 HB2 -0.01 0.13 -0.03 -0.04 2.97 3.03 1iqbA1 CYS 3 HB3 -0.01 0.07 -0.55 -0.04 2.97 2.44 1iqbA1 GLY 4 H -0.03 0.55 0.02 -0.55 8.43 8.42 1iqbA1 GLY 4 HA2 -0.03 0.13 0.27 -0.51 4.01 3.87 1iqbA1 GLY 4 HA3 -0.03 0.03 0.14 -0.51 4.01 3.65 1iqbA1 SER 5 H -0.03 0.18 0.14 -0.55 8.46 8.20 1iqbA1 SER 5 HA -0.03 0.08 0.22 -0.75 4.49 4.01 1iqbA1 SER 5 HB2 -0.03 0.05 0.03 -0.04 3.95 3.96 1iqbA1 SER 5 HB3 -0.03 0.02 0.11 -0.04 3.93 3.98 1iqbA1 GLN 6 H -0.03 0.09 -0.07 -0.55 8.47 7.91 1iqbA1 GLN 6 HA -0.02 0.10 0.60 -0.75 4.36 4.29 1iqbA1 GLN 6 HB2 0.01 -0.02 0.00 -0.04 2.15 2.10 1iqbA1 GLN 6 HB3 0.01 0.06 -0.26 -0.04 2.02 1.80 1iqbA1 GLN 6 HG2 0.04 0.04 0.02 -0.04 2.40 2.46 1iqbA1 GLN 6 HG3 0.04 -0.05 0.08 -0.04 2.39 2.42 1iqbA1 GLN 6 HE21 0.19 -0.05 0.02 -0.04 6.97 7.08 1iqbA1 GLN 6 HE22 0.07 -0.02 0.02 -0.04 7.69 7.71 1iqbA1 GLY 7 H -0.08 0.27 -0.52 -0.55 8.43 7.56 1iqbA1 GLY 7 HA2 -0.16 0.19 0.68 -0.51 4.01 4.20 1iqbA1 GLY 7 HA3 -0.21 0.03 0.23 -0.51 4.01 3.54 1iqbA1 GLY 8 H -0.06 0.27 -0.20 -0.55 8.43 7.88 1iqbA1 GLY 8 HA2 -0.05 -0.01 0.24 -0.51 4.01 3.68 1iqbA1 GLY 8 HA3 -0.06 0.26 0.97 -0.51 4.01 4.66 1iqbA1 GLY 9 H -0.05 0.42 -0.28 -0.55 8.43 7.97 1iqbA1 GLY 9 HA2 -0.03 -0.12 0.12 -0.51 4.01 3.47 1iqbA1 GLY 9 HA3 -0.03 0.16 0.63 -0.51 4.01 4.26 1iqbA1 GLY 10 H -0.05 0.16 -0.23 -0.55 8.43 7.77 1iqbA1 GLY 10 HA2 -0.03 0.12 0.66 -0.51 4.01 4.24 1iqbA1 GLY 10 HA3 -0.03 0.15 0.25 -0.51 4.01 3.86 1iqbA1 THR 11 H -0.03 0.13 0.14 -0.55 8.28 7.98 1iqbA1 THR 11 HA -0.02 0.05 0.59 -0.75 4.39 4.25 1iqbA1 THR 11 HB -0.05 -0.01 0.04 -0.04 4.32 4.26 1iqbA1 THR 11 HG23 -0.08 0.03 -0.00 -0.04 1.22 1.13 1iqbA1 CYS 12 H 0.02 0.17 0.00 -0.55 8.50 8.14 1iqbA1 CYS 12 HA 0.04 0.17 0.31 -0.75 4.58 4.34 1iqbA1 CYS 12 HB2 0.12 0.18 -0.11 -0.04 2.97 3.12 1iqbA1 CYS 12 HB3 0.15 0.03 -0.08 -0.04 2.97 3.03 1iqbA1 PRO 13 HA 0.03 0.03 0.65 -0.51 4.44 4.64 1iqbA1 PRO 13 HB2 0.10 0.00 0.04 -0.04 2.28 2.38 1iqbA1 PRO 13 HB3 0.06 0.03 0.10 -0.04 2.02 2.16 1iqbA1 PRO 13 HG2 0.05 0.04 0.07 -0.04 2.03 2.16 1iqbA1 PRO 13 HG3 0.03 0.08 0.08 -0.04 2.03 2.19 1iqbA1 PRO 13 HD2 0.08 0.04 0.16 -0.04 3.68 3.92 1iqbA1 PRO 13 HD3 0.04 0.26 0.14 -0.04 3.65 4.05 1iqbA1 ALA 14 H 0.02 0.17 0.17 -0.55 8.40 8.21 1iqbA1 ALA 14 HA -0.00 0.09 0.37 -0.75 4.34 4.04 1iqbA1 ALA 14 HB3 0.17 0.01 0.11 -0.04 1.41 1.66 1iqbA1 LEU 15 H -0.11 0.23 -0.28 -0.55 8.37 7.67 1iqbA1 LEU 15 HA -0.14 0.10 0.19 -0.75 4.35 3.75 1iqbA1 LEU 15 HB2 -0.88 -0.08 -0.29 -0.04 1.64 0.35 1iqbA1 LEU 15 HB3 -0.54 0.10 0.12 -0.04 1.64 1.28 1iqbA1 LEU 15 HG -0.28 0.04 0.03 -0.04 1.64 1.39 1iqbA1 LEU 15 HD13 -0.71 -0.05 -0.09 -0.04 0.93 0.04 1iqbA1 LEU 15 HD23 -0.35 0.04 0.01 -0.04 0.89 0.55 1iqbA1 TRP 16 H 0.18 0.15 -0.60 -0.55 7.97 7.15 1iqbA1 TRP 16 HA 0.02 0.11 0.60 -0.75 4.62 4.59 1iqbA1 TRP 16 HB2 -0.02 0.11 -0.03 -0.04 3.23 3.25 1iqbA1 TRP 16 HB3 -0.04 0.05 0.07 -0.04 3.23 3.27 1iqbA1 TRP 16 HD1 0.01 0.10 -0.02 -0.04 7.22 7.28 1iqbA1 TRP 16 HE1 0.05 0.03 -0.02 -0.04 10.20 10.22 1iqbA1 TRP 16 HE3 0.02 0.04 0.25 -0.04 7.59 7.86 1iqbA1 TRP 16 HZ2 0.10 0.19 -0.33 -0.04 7.44 7.35 1iqbA1 TRP 16 HZ3 0.30 -0.04 0.09 -0.04 7.13 7.44 1iqbA1 TRP 16 HH2 0.20 -0.03 -0.02 -0.04 7.19 7.30 1iqbA1 CYS 17 H 0.44 0.41 0.34 -0.55 8.50 9.14 1iqbA1 CYS 17 HA 0.11 0.29 0.40 -0.75 4.58 4.62 1iqbA1 CYS 17 HB2 0.08 -0.24 -0.27 -0.04 2.97 2.50 1iqbA1 CYS 17 HB3 0.01 0.12 -0.15 -0.04 2.97 2.90 1iqbA1 CYS 18 H 0.07 0.61 0.29 -0.55 8.50 8.92 1iqbA1 CYS 18 HA 0.17 0.20 0.75 -0.75 4.58 4.95 1iqbA1 CYS 18 HB2 0.05 0.04 -0.00 -0.04 2.97 3.02 1iqbA1 CYS 18 HB3 0.03 -0.14 0.19 -0.04 2.97 3.01 1iqbA1 SER 19 H 0.34 0.54 0.27 -0.55 8.46 9.06 1iqbA1 SER 19 HA 0.01 0.27 0.87 -0.75 4.49 4.88 1iqbA1 SER 19 HB2 0.15 0.19 0.25 -0.04 3.95 4.50 1iqbA1 SER 19 HB3 0.02 0.02 0.12 -0.04 3.93 4.06 1iqbA1 ILE 20 H -0.37 0.72 0.30 -0.55 8.25 8.34 1iqbA1 ILE 20 HA -0.23 0.05 0.42 -0.75 4.18 3.67 1iqbA1 ILE 20 HB -0.59 -0.02 0.05 -0.04 1.89 1.29 1iqbA1 ILE 20 HG12 -0.96 0.29 0.22 -0.04 1.49 1.00 1iqbA1 ILE 20 HG13 -2.48 -0.08 0.02 -0.04 1.21 -1.37 1iqbA1 ILE 20 HG23 -0.28 0.03 -0.20 -0.04 0.93 0.44 1iqbA1 ILE 20 HD13 -0.72 -0.01 0.00 -0.04 0.88 0.11 1iqbA1 TRP 21 H 0.10 0.04 -0.28 -0.55 7.97 7.28 1iqbA1 TRP 21 HA 0.07 0.21 0.74 -0.75 4.62 4.88 1iqbA1 TRP 21 HB2 0.22 -0.04 -0.02 -0.04 3.23 3.34 1iqbA1 TRP 21 HB3 0.24 0.05 0.11 -0.04 3.23 3.60 1iqbA1 TRP 21 HD1 0.05 0.05 -0.01 -0.04 7.22 7.26 1iqbA1 TRP 21 HE1 -0.00 0.01 -0.04 -0.04 10.20 10.13 1iqbA1 TRP 21 HE3 -0.12 -0.03 0.03 -0.04 7.59 7.43 1iqbA1 TRP 21 HZ2 -0.04 0.01 -0.01 -0.04 7.44 7.36 1iqbA1 TRP 21 HZ3 -0.21 0.09 0.07 -0.04 7.13 7.03 1iqbA1 TRP 21 HH2 -0.08 -0.03 0.03 -0.04 7.19 7.06 1iqbA1 GLY 22 H 0.14 0.54 -0.35 -0.55 8.43 8.21 1iqbA1 GLY 22 HA2 0.00 0.06 0.18 -0.51 4.01 3.74 1iqbA1 GLY 22 HA3 -0.06 0.04 0.35 -0.51 4.01 3.83 1iqbA1 TRP 23 H 0.42 0.02 -0.02 -0.55 7.97 7.83 1iqbA1 TRP 23 HA 0.12 0.27 0.90 -0.75 4.62 5.15 1iqbA1 TRP 23 HB2 0.30 -0.13 -0.08 -0.04 3.23 3.28 1iqbA1 TRP 23 HB3 0.27 0.07 -0.06 -0.04 3.23 3.47 1iqbA1 TRP 23 HD1 0.18 -0.06 -0.33 -0.04 7.22 6.97 1iqbA1 TRP 23 HE1 0.05 0.00 -0.05 -0.04 10.20 10.15 1iqbA1 TRP 23 HE3 0.05 -0.05 0.09 -0.04 7.59 7.65 1iqbA1 TRP 23 HZ2 0.02 -0.02 -0.01 -0.04 7.44 7.39 1iqbA1 TRP 23 HZ3 0.01 -0.01 0.04 -0.04 7.13 7.14 1iqbA1 TRP 23 HH2 0.01 -0.03 0.02 -0.04 7.19 7.15 1iqbA1 CYS 24 H 0.37 0.21 0.13 -0.55 8.50 8.67 1iqbA1 CYS 24 HA 0.16 0.32 0.55 -0.75 4.58 4.86 1iqbA1 CYS 24 HB2 0.09 -0.00 0.11 -0.04 2.97 3.12 1iqbA1 CYS 24 HB3 0.05 0.01 -0.03 -0.04 2.97 2.96 1iqbA1 GLY 25 H -0.10 0.70 0.35 -0.55 8.43 8.84 1iqbA1 GLY 25 HA2 -0.67 0.11 0.37 -0.51 4.01 3.30 1iqbA1 GLY 25 HA3 -1.68 -0.08 0.44 -0.51 4.01 2.18 1iqbA1 ASP 26 H -0.57 0.07 0.16 -0.55 8.40 7.51 1iqbA1 ASP 26 HA -0.53 0.21 0.87 -0.75 4.63 4.42 1iqbA1 ASP 26 HB2 -1.88 0.05 0.16 -0.04 2.71 1.00 1iqbA1 ASP 26 HB3 -2.76 0.08 -0.14 -0.04 2.70 -0.16 1iqbA1 SER 27 H -0.10 0.01 0.13 -0.55 8.46 7.95 1iqbA1 SER 27 HA 0.17 0.26 0.87 -0.75 4.49 5.04 1iqbA1 SER 27 HB2 0.10 -0.02 0.17 -0.04 3.95 4.16 1iqbA1 SER 27 HB3 0.02 0.11 0.08 -0.04 3.93 4.09 1iqbA1 GLU 28 H 0.23 0.21 0.13 -0.55 8.60 8.62 1iqbA1 GLU 28 HA -0.22 0.00 0.40 -0.75 4.29 3.72 1iqbA1 GLU 28 HB2 0.40 0.06 0.14 -0.04 2.09 2.64 1iqbA1 GLU 28 HB3 0.17 0.04 0.19 -0.04 1.99 2.35 1iqbA1 GLU 28 HG2 0.15 0.07 0.02 -0.04 2.34 2.54 1iqbA1 GLU 28 HG3 0.09 0.04 -0.13 -0.04 2.34 2.30 1iqbA1 PRO 29 HA 0.01 0.03 0.37 -0.51 4.44 4.33 1iqbA1 PRO 29 HB2 -0.28 0.04 -0.05 -0.04 2.28 1.95 1iqbA1 PRO 29 HB3 -0.08 0.08 0.06 -0.04 2.02 2.03 1iqbA1 PRO 29 HG2 -0.02 0.09 0.02 -0.04 2.03 2.08 1iqbA1 PRO 29 HG3 0.01 0.06 0.03 -0.04 2.03 2.08 1iqbA1 PRO 29 HD2 0.08 0.05 -0.07 -0.04 3.68 3.71 1iqbA1 PRO 29 HD3 0.06 0.07 0.11 -0.04 3.65 3.85 1iqbA1 TYR 30 H 0.08 0.20 -0.52 -0.55 8.29 7.49 1iqbA1 TYR 30 HA 0.03 0.15 0.68 -0.75 4.56 4.67 1iqbA1 TYR 30 HB2 -0.17 -0.03 -0.15 -0.04 3.06 2.67 1iqbA1 TYR 30 HB3 -0.06 0.18 -0.24 -0.04 2.98 2.81 1iqbA1 TYR 30 HD2 0.01 0.01 -0.09 -0.04 7.15 7.04 1iqbA1 TYR 30 HE2 0.07 -0.03 -0.27 -0.04 6.85 6.58 1iqbA1 CYS 31 H -0.38 0.30 -0.04 -0.55 8.50 7.82 1iqbA1 CYS 31 HA -0.30 0.25 0.70 -0.75 4.58 4.47 1iqbA1 CYS 31 HB2 -2.31 -0.03 -0.19 -0.04 2.97 0.39 1iqbA1 CYS 31 HB3 -1.95 -0.10 0.05 -0.04 2.97 0.92 1iqbA1 GLY 32 H -0.29 0.45 -0.08 -0.55 8.43 7.96 1iqbA1 GLY 32 HA2 0.18 0.08 0.48 -0.51 4.01 4.24 1iqbA1 GLY 32 HA3 0.07 -0.05 0.39 -0.51 4.01 3.90 1iqbA1 ARG 33 H 0.06 0.09 0.10 -0.55 8.46 8.16 1iqbA1 ARG 33 HA 0.02 0.13 0.41 -0.75 4.34 4.15 1iqbA1 ARG 33 HB2 0.05 -0.02 0.12 -0.04 1.90 2.01 1iqbA1 ARG 33 HB3 0.02 -0.03 0.08 -0.04 1.80 1.83 1iqbA1 ARG 33 HG2 -0.01 0.03 -0.08 -0.04 1.67 1.57 1iqbA1 ARG 33 HG3 0.01 0.04 0.08 -0.04 1.67 1.77 1iqbA1 ARG 33 HD2 0.03 -0.01 0.02 -0.04 3.22 3.22 1iqbA1 ARG 33 HD3 0.03 -0.02 0.00 -0.04 3.22 3.19 1iqbA1 THR 34 H -0.02 0.03 -0.18 -0.55 8.28 7.56 1iqbA1 THR 34 HA -0.17 0.22 0.69 -0.75 4.39 4.37 1iqbA1 THR 34 HB -0.38 -0.07 0.23 -0.04 4.32 4.06 1iqbA1 THR 34 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 1iqbA1 CYS 35 H -0.07 0.35 -0.83 -0.55 8.50 7.40 1iqbA1 CYS 35 HA -0.06 0.17 0.54 -0.75 4.58 4.47 1iqbA1 CYS 35 HB2 -0.11 -0.29 -0.63 -0.04 2.97 1.89 1iqbA1 CYS 35 HB3 -0.05 0.10 -0.18 -0.04 2.97 2.79 1iqbA1 GLU 36 H -0.04 0.76 0.32 -0.55 8.60 9.10 1iqbA1 GLU 36 HA -0.07 0.13 0.82 -0.75 4.29 4.42 1iqbA1 GLU 36 HB2 -0.09 -0.06 -0.15 -0.04 2.09 1.75 1iqbA1 GLU 36 HB3 -0.03 0.10 -0.06 -0.04 1.99 1.97 1iqbA1 GLU 36 HG2 -0.03 0.02 -0.28 -0.04 2.34 2.01 1iqbA1 GLU 36 HG3 -0.06 0.00 0.02 -0.04 2.34 2.26 1iqbA1 ASN 37 H 0.00 0.41 0.27 -0.55 8.53 8.66 1iqbA1 ASN 37 HA -0.00 0.15 0.73 -0.75 4.76 4.88 1iqbA1 ASN 37 HB2 -0.01 0.01 0.10 -0.04 2.88 2.94 1iqbA1 ASN 37 HB3 -0.01 0.07 -0.18 -0.04 2.79 2.62 1iqbA1 ASN 37 HD21 -0.01 -0.02 -0.05 -0.04 7.03 6.91 1iqbA1 ASN 37 HD22 -0.02 -0.01 -0.09 -0.04 7.74 7.58 1iqbA1 LYS 38 H 0.01 0.16 0.13 -0.55 8.42 8.17 1iqbA1 LYS 38 HA 0.02 0.08 0.34 -0.75 4.32 3.99 1iqbA1 LYS 38 HB2 0.03 0.09 -0.01 -0.04 1.87 1.95 1iqbA1 LYS 38 HB3 -0.01 0.19 0.07 -0.04 1.79 2.00 1iqbA1 LYS 38 HG2 -0.01 -0.17 -0.16 -0.04 1.46 1.07 1iqbA1 LYS 38 HG3 -0.05 -0.01 -0.06 -0.04 1.46 1.31 1iqbA1 LYS 38 HD2 -0.07 0.16 0.03 -0.04 1.69 1.78 1iqbA1 LYS 38 HD3 -0.02 -0.08 0.09 -0.04 1.68 1.63 1iqbA1 LYS 38 HE2 -0.04 -0.11 -0.00 -0.04 2.99 2.80 1iqbA1 LYS 38 HE3 -0.09 -0.07 0.01 -0.04 2.99 2.80 1iqbA1 CYS 39 H 0.04 0.03 -0.10 -0.55 8.50 7.93 1iqbA1 CYS 39 HA -0.03 0.17 0.49 -0.75 4.58 4.45 1iqbA1 CYS 39 HB2 0.05 -0.07 -0.15 -0.04 2.97 2.75 1iqbA1 CYS 39 HB3 0.03 0.13 -0.02 -0.04 2.97 3.06 1iqbA1 TRP 40 H 0.04 0.55 0.24 -0.55 7.97 8.25 1iqbA1 TRP 40 HA 0.07 0.28 0.31 -0.75 4.62 4.53 1iqbA1 TRP 40 HB2 0.07 0.08 0.14 -0.04 3.23 3.48 1iqbA1 TRP 40 HB3 0.06 -0.14 0.05 -0.04 3.23 3.16 1iqbA1 TRP 40 HD1 0.15 0.35 -0.12 -0.04 7.22 7.56 1iqbA1 TRP 40 HE1 0.34 0.09 -0.02 -0.04 10.20 10.56 1iqbA1 TRP 40 HE3 0.07 0.03 -0.12 -0.04 7.59 7.52 1iqbA1 TRP 40 HZ2 0.11 0.18 -0.07 -0.04 7.44 7.62 1iqbA1 TRP 40 HZ3 0.06 -0.05 -0.03 -0.04 7.13 7.06 1iqbA1 TRP 40 HH2 0.06 -0.12 -0.09 -0.04 7.19 7.00 1iqbA1 SER 41 H 0.22 0.16 -0.19 -0.55 8.46 8.10 1iqbA1 SER 41 HA 0.11 0.04 0.30 -0.75 4.49 4.18 1iqbA1 SER 41 HB2 0.07 0.02 0.08 -0.04 3.95 4.08 1iqbA1 SER 41 HB3 0.11 -0.04 0.05 -0.04 3.93 4.00 1iqbA1 GLY 42 H 0.12 0.58 -0.72 -0.55 8.43 7.87 1iqbA1 GLY 42 HA2 0.05 0.16 0.58 -0.51 4.01 4.29 1iqbA1 GLY 42 HA3 0.06 -0.08 0.19 -0.51 4.01 3.67 1iqbA1 GLU 43 H 0.08 0.18 -0.35 -0.55 8.60 7.95 1iqbA1 GLU 43 HA 0.06 0.34 0.37 -0.75 4.29 4.31 1iqbA1 GLU 43 HB2 0.03 -0.08 -0.04 -0.04 2.09 1.96 1iqbA1 GLU 43 HB3 -0.00 -0.04 -0.02 -0.04 1.99 1.89 1iqbA1 GLU 43 HG2 -0.00 0.21 -0.06 -0.04 2.34 2.44 1iqbA1 GLU 43 HG3 0.01 0.15 0.13 -0.04 2.34 2.59 1iqbA1 ARG 44 H 0.07 0.24 0.17 -0.55 8.46 8.39 1iqbA1 ARG 44 HA 0.06 0.11 0.55 -0.75 4.34 4.31 1iqbA1 ARG 44 HB2 0.11 -0.01 0.09 -0.04 1.90 2.05 1iqbA1 ARG 44 HB3 0.09 -0.18 0.05 -0.04 1.80 1.72 1iqbA1 ARG 44 HG2 0.05 -0.01 0.08 -0.04 1.67 1.75 1iqbA1 ARG 44 HG3 0.06 0.13 0.12 -0.04 1.67 1.94 1iqbA1 ARG 44 HD2 0.04 0.11 -0.00 -0.04 3.22 3.33 1iqbA1 ARG 44 HD3 0.06 0.22 -0.02 -0.04 3.22 3.44 1iqbA1 SER 45 H 0.08 0.15 0.18 -0.55 8.46 8.32 1iqbA1 SER 45 HA 0.12 0.12 0.29 -0.75 4.49 4.27 1iqbA1 SER 45 HB2 0.07 0.02 0.06 -0.04 3.95 4.06 1iqbA1 SER 45 HB3 0.06 0.06 0.13 -0.04 3.93 4.14 1iqbA1 ASP 46 H 0.13 0.03 -0.13 -0.55 8.40 7.87 1iqbA1 ASP 46 HA 0.05 0.15 0.53 -0.75 4.63 4.61 1iqbA1 ASP 46 HB2 0.16 0.05 0.13 -0.04 2.71 3.02 1iqbA1 ASP 46 HB3 0.09 -0.01 0.08 -0.04 2.70 2.83 1iqbA1 HIS 47 H 0.30 0.45 -0.61 -0.55 8.41 8.01 1iqbA1 HIS 47 HA 0.11 0.11 0.26 -0.75 4.63 4.36 1iqbA1 HIS 47 HB2 0.22 0.15 0.02 -0.04 3.26 3.62 1iqbA1 HIS 47 HB3 0.16 -0.02 0.24 -0.04 3.20 3.54 1iqbA1 HIS 47 HD2 -0.06 0.04 0.03 -0.04 6.97 6.93 1iqbA1 HIS 47 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.68 1iqbA1 ARG 48 H 0.26 -0.10 -0.47 -0.55 8.46 7.60 1iqbA1 ARG 48 HA -0.02 0.31 0.71 -0.75 4.34 4.59 1iqbA1 ARG 48 HB2 0.15 -0.08 0.03 -0.04 1.90 1.96 1iqbA1 ARG 48 HB3 0.00 -0.04 -0.02 -0.04 1.80 1.70 1iqbA1 ARG 48 HG2 -0.26 -0.03 0.08 -0.04 1.67 1.42 1iqbA1 ARG 48 HG3 -0.80 0.26 0.22 -0.04 1.67 1.31 1iqbA1 ARG 48 HD2 -0.28 0.02 0.03 -0.04 3.22 2.95 1iqbA1 ARG 48 HD3 0.10 -0.06 0.01 -0.04 3.22 3.23 1iqbA1 CYS 49 H -0.22 0.54 0.13 -0.55 8.50 8.40 1iqbA1 CYS 49 HA 0.03 0.19 0.37 -0.75 4.58 4.40 1iqbA1 CYS 49 HB2 -0.11 0.04 -0.01 -0.04 2.97 2.85 1iqbA1 CYS 49 HB3 -0.02 0.14 -0.32 -0.04 2.97 2.73 1iqbA1 GLY 50 H 0.17 0.21 0.03 -0.55 8.43 8.30 1iqbA1 GLY 50 HA2 0.10 0.06 0.34 -0.51 4.01 4.01 1iqbA1 GLY 50 HA3 -0.09 0.20 0.76 -0.51 4.01 4.37 1iqbA1 ALA 51 H 0.01 0.23 0.16 -0.55 8.40 8.25 1iqbA1 ALA 51 HA 0.02 -0.01 0.27 -0.75 4.34 3.87 1iqbA1 ALA 51 HB3 0.00 0.04 0.10 -0.04 1.41 1.52 1iqbA1 ALA 52 H -0.04 0.13 -0.21 -0.55 8.40 7.73 1iqbA1 ALA 52 HA -0.02 0.10 0.40 -0.75 4.34 4.06 1iqbA1 ALA 52 HB3 -0.06 0.02 0.06 -0.04 1.41 1.39 1iqbA1 VAL 53 H -0.03 0.24 -0.43 -0.55 8.24 7.47 1iqbA1 VAL 53 HA -0.01 0.21 0.83 -0.75 4.13 4.41 1iqbA1 VAL 53 HB 0.01 0.01 0.08 -0.04 2.12 2.18 1iqbA1 VAL 53 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.75 1iqbA1 VAL 53 HG23 -0.02 0.00 -0.32 -0.04 0.95 0.57 1iqbA1 GLY 54 H -0.00 0.30 -0.47 -0.55 8.43 7.71 1iqbA1 GLY 54 HA2 -0.01 0.03 0.26 -0.51 4.01 3.78 1iqbA1 GLY 54 HA3 -0.00 0.04 0.27 -0.51 4.01 3.80 1iqbA1 ASN 55 H 0.04 0.26 -0.22 -0.55 8.53 8.06 1iqbA1 ASN 55 HA 0.15 -0.13 0.14 -0.75 4.76 4.17 1iqbA1 ASN 55 HB2 -0.09 0.14 -0.30 -0.04 2.88 2.59 1iqbA1 ASN 55 HB3 -0.29 0.00 0.07 -0.04 2.79 2.53 1iqbA1 ASN 55 HD21 -0.04 -0.03 -0.07 -0.04 7.03 6.85 1iqbA1 ASN 55 HD22 -0.07 0.07 -0.15 -0.04 7.74 7.55 1iqbA1 PRO 56 HA 0.03 0.06 0.39 -0.51 4.44 4.41 1iqbA1 PRO 56 HB2 0.08 0.14 -0.02 -0.04 2.28 2.43 1iqbA1 PRO 56 HB3 0.05 0.03 0.11 -0.04 2.02 2.16 1iqbA1 PRO 56 HG2 0.05 0.04 -0.07 -0.04 2.03 2.01 1iqbA1 PRO 56 HG3 0.04 0.21 -0.05 -0.04 2.03 2.18 1iqbA1 PRO 56 HD2 0.14 -0.16 0.03 -0.04 3.68 3.65 1iqbA1 PRO 56 HD3 0.06 0.04 -0.41 -0.04 3.65 3.30 1iqbA1 PRO 57 HA 0.08 0.12 0.57 -0.51 4.44 4.70 1iqbA1 PRO 57 HB2 0.12 0.21 -0.28 -0.04 2.28 2.29 1iqbA1 PRO 57 HB3 0.05 -0.04 -0.13 -0.04 2.02 1.87 1iqbA1 PRO 57 HG2 0.07 0.01 -0.48 -0.04 2.03 1.59 1iqbA1 PRO 57 HG3 0.06 -0.17 -0.02 -0.04 2.03 1.85 1iqbA1 PRO 57 HD2 0.04 0.14 0.20 -0.04 3.68 4.02 1iqbA1 PRO 57 HD3 0.02 0.07 0.18 -0.04 3.65 3.88 1iqbA1 CYS 58 H 0.09 0.26 0.10 -0.55 8.50 8.40 1iqbA1 CYS 58 HA 0.04 0.11 0.69 -0.75 4.58 4.67 1iqbA1 CYS 58 HB2 0.01 0.15 -0.19 -0.04 2.97 2.90 1iqbA1 CYS 58 HB3 -0.02 -0.12 -0.23 -0.04 2.97 2.56 1iqbA1 GLY 59 H -0.02 0.05 0.02 -0.55 8.43 7.93 1iqbA1 GLY 59 HA2 0.14 0.25 0.36 -0.51 4.01 4.24 1iqbA1 GLY 59 HA3 -0.04 0.00 0.31 -0.51 4.01 3.76 1iqbA1 GLN 60 H -0.35 0.10 0.12 -0.55 8.47 7.79 1iqbA1 GLN 60 HA -1.22 0.07 0.46 -0.75 4.36 2.91 1iqbA1 GLN 60 HB2 -1.41 -0.02 0.12 -0.04 2.15 0.80 1iqbA1 GLN 60 HB3 -0.59 0.01 0.12 -0.04 2.02 1.52 1iqbA1 GLN 60 HG2 -0.63 0.05 -0.19 -0.04 2.40 1.59 1iqbA1 GLN 60 HG3 -1.97 -0.00 0.04 -0.04 2.39 0.42 1iqbA1 GLN 60 HE21 -0.20 -0.02 -0.00 -0.04 6.97 6.71 1iqbA1 GLN 60 HE22 -0.33 0.02 -0.01 -0.04 7.69 7.33 1iqbA1 ASP 61 H -0.10 0.18 0.22 -0.55 8.40 8.16 1iqbA1 ASP 61 HA 0.06 0.03 0.34 -0.75 4.63 4.30 1iqbA1 ASP 61 HB2 -0.14 0.19 -0.18 -0.04 2.71 2.54 1iqbA1 ASP 61 HB3 -0.04 -0.09 0.26 -0.04 2.70 2.79 1iqbA1 ARG 62 H -0.00 0.44 -0.24 -0.55 8.46 8.11 1iqbA1 ARG 62 HA -0.07 0.23 0.65 -0.75 4.34 4.40 1iqbA1 ARG 62 HB2 -0.06 0.06 -0.24 -0.04 1.90 1.61 1iqbA1 ARG 62 HB3 -0.14 -0.07 -0.12 -0.04 1.80 1.43 1iqbA1 ARG 62 HG2 -0.16 -0.12 -0.45 -0.04 1.67 0.90 1iqbA1 ARG 62 HG3 -0.12 0.10 -0.75 -0.04 1.67 0.86 1iqbA1 ARG 62 HD2 -0.15 0.01 -0.17 -0.04 3.22 2.87 1iqbA1 ARG 62 HD3 -0.14 -0.13 -0.25 -0.04 3.22 2.66 1iqbA1 CYS 63 H -0.03 0.46 0.33 -0.55 8.50 8.71 1iqbA1 CYS 63 HA -0.06 0.27 0.84 -0.75 4.58 4.88 1iqbA1 CYS 63 HB2 0.09 -0.02 -0.50 -0.04 2.97 2.50 1iqbA1 CYS 63 HB3 0.01 0.09 -0.31 -0.04 2.97 2.72 1iqbA1 CYS 64 H -0.19 0.59 0.19 -0.55 8.50 8.54 1iqbA1 CYS 64 HA -0.12 0.16 0.63 -0.75 4.58 4.50 1iqbA1 CYS 64 HB2 -0.74 0.08 -0.05 -0.04 2.97 2.22 1iqbA1 CYS 64 HB3 -1.00 -0.13 0.16 -0.04 2.97 1.97 1iqbA1 SER 65 H 0.12 0.61 0.32 -0.55 8.46 8.97 1iqbA1 SER 65 HA -0.01 0.33 0.76 -0.75 4.49 4.82 1iqbA1 SER 65 HB2 -0.00 0.23 0.32 -0.04 3.95 4.46 1iqbA1 SER 65 HB3 0.20 0.06 0.22 -0.04 3.93 4.37 1iqbA1 VAL 66 H -0.12 0.86 0.28 -0.55 8.24 8.71 1iqbA1 VAL 66 HA -0.17 0.03 0.40 -0.75 4.13 3.64 1iqbA1 VAL 66 HB -0.27 -0.05 0.04 -0.04 2.12 1.80 1iqbA1 VAL 66 HG13 -0.10 0.02 -0.26 -0.04 0.97 0.59 1iqbA1 VAL 66 HG23 -0.38 0.06 0.08 -0.04 0.95 0.67 1iqbA1 HIS 67 H -0.10 0.06 -0.36 -0.55 8.41 7.46 1iqbA1 HIS 67 HA -0.06 0.15 0.56 -0.75 4.63 4.52 1iqbA1 HIS 67 HB2 0.16 -0.01 0.04 -0.04 3.26 3.41 1iqbA1 HIS 67 HB3 0.19 0.02 0.05 -0.04 3.20 3.41 1iqbA1 HIS 67 HD2 -0.03 0.06 0.05 -0.04 6.97 7.01 1iqbA1 HIS 67 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 1iqbA1 GLY 68 H -0.18 0.33 -0.30 -0.55 8.43 7.73 1iqbA1 GLY 68 HA2 -0.32 0.02 0.14 -0.51 4.01 3.34 1iqbA1 GLY 68 HA3 -0.55 0.15 0.77 -0.51 4.01 3.87 1iqbA1 TRP 69 H 0.03 0.06 0.13 -0.55 7.97 7.64 1iqbA1 TRP 69 HA 0.08 0.36 1.14 -0.75 4.62 5.45 1iqbA1 TRP 69 HB2 0.35 -0.12 -0.07 -0.04 3.23 3.35 1iqbA1 TRP 69 HB3 0.23 0.16 -0.02 -0.04 3.23 3.55 1iqbA1 TRP 69 HD1 0.10 -0.09 -0.17 -0.04 7.22 7.02 1iqbA1 TRP 69 HE1 0.04 -0.02 -0.10 -0.04 10.20 10.08 1iqbA1 TRP 69 HE3 0.09 0.12 -0.24 -0.04 7.59 7.51 1iqbA1 TRP 69 HZ2 0.02 -0.05 -0.02 -0.04 7.44 7.35 1iqbA1 TRP 69 HZ3 0.02 0.05 -0.00 -0.04 7.13 7.15 1iqbA1 TRP 69 HH2 0.01 -0.06 0.00 -0.04 7.19 7.10 1iqbA1 CYS 70 H 0.26 0.75 0.24 -0.55 8.50 9.20 1iqbA1 CYS 70 HA 0.01 0.34 0.81 -0.75 4.58 4.98 1iqbA1 CYS 70 HB2 -0.04 -0.00 0.08 -0.04 2.97 2.96 1iqbA1 CYS 70 HB3 -0.10 -0.12 -0.07 -0.04 2.97 2.65 1iqbA1 GLY 71 H -0.32 0.41 0.36 -0.55 8.43 8.34 1iqbA1 GLY 71 HA2 -0.47 0.04 0.28 -0.51 4.01 3.36 1iqbA1 GLY 71 HA3 -1.66 0.09 0.46 -0.51 4.01 2.38 1iqbA1 GLY 72 H -0.28 0.14 0.17 -0.55 8.43 7.91 1iqbA1 GLY 72 HA2 -0.05 0.31 0.91 -0.51 4.01 4.67 1iqbA1 GLY 72 HA3 -0.06 0.04 0.37 -0.51 4.01 3.85 1iqbA1 GLY 73 H 0.05 0.23 0.23 -0.55 8.43 8.39 1iqbA1 GLY 73 HA2 0.07 0.05 0.39 -0.51 4.01 4.01 1iqbA1 GLY 73 HA3 0.09 0.08 0.34 -0.51 4.01 4.01 1iqbA1 ASN 74 H 0.07 0.19 0.16 -0.55 8.53 8.40 1iqbA1 ASN 74 HA 0.07 -0.00 0.16 -0.75 4.76 4.23 1iqbA1 ASN 74 HB2 0.04 0.01 0.16 -0.04 2.88 3.05 1iqbA1 ASN 74 HB3 0.03 0.08 0.01 -0.04 2.79 2.86 1iqbA1 ASN 74 HD21 0.03 0.07 -0.01 -0.04 7.03 7.07 1iqbA1 ASN 74 HD22 0.02 0.02 -0.00 -0.04 7.74 7.74 1iqbA1 ASP 75 H 0.07 0.14 -0.15 -0.55 8.40 7.91 1iqbA1 ASP 75 HA -0.07 0.07 0.34 -0.75 4.63 4.21 1iqbA1 ASP 75 HB2 -0.30 0.07 -0.07 -0.04 2.71 2.36 1iqbA1 ASP 75 HB3 -0.49 0.04 -0.00 -0.04 2.70 2.20 1iqbA1 TYR 76 H 0.23 0.37 -0.34 -0.55 8.29 8.00 1iqbA1 TYR 76 HA 0.05 0.20 0.87 -0.75 4.56 4.93 1iqbA1 TYR 76 HB2 0.03 0.06 -0.18 -0.04 3.06 2.94 1iqbA1 TYR 76 HB3 0.02 0.15 -0.06 -0.04 2.98 3.05 1iqbA1 TYR 76 HD2 0.08 0.20 -0.21 -0.04 7.15 7.18 1iqbA1 TYR 76 HE2 0.12 -0.01 -0.18 -0.04 6.85 6.74 1iqbA1 CYS 77 H 0.15 0.33 -0.02 -0.55 8.50 8.41 1iqbA1 CYS 77 HA 0.09 0.24 0.48 -0.75 4.58 4.63 1iqbA1 CYS 77 HB2 0.10 -0.02 -0.12 -0.04 2.97 2.89 1iqbA1 CYS 77 HB3 0.11 -0.41 0.12 -0.04 2.97 2.75 1iqbA1 SER 78 H 0.06 0.26 -0.16 -0.55 8.46 8.07 1iqbA1 SER 78 HA 0.05 0.24 0.24 -0.75 4.49 4.26 1iqbA1 SER 78 HB2 0.03 0.00 0.00 -0.04 3.95 3.95 1iqbA1 SER 78 HB3 0.04 -0.10 0.05 -0.04 3.93 3.89 1iqbA1 GLY 79 H 0.04 0.18 0.12 -0.55 8.43 8.23 1iqbA1 GLY 79 HA2 0.04 0.11 0.32 -0.51 4.01 3.97 1iqbA1 GLY 79 HA3 0.03 -0.01 0.38 -0.51 4.01 3.90 1iqbA1 SER 80 H 0.01 0.04 -0.07 -0.55 8.46 7.90 1iqbA1 SER 80 HA 0.00 0.16 0.20 -0.75 4.49 4.10 1iqbA1 SER 80 HB2 0.01 -0.07 0.07 -0.04 3.95 3.92 1iqbA1 SER 80 HB3 0.01 0.01 -0.06 -0.04 3.93 3.85 1iqbA1 LYS 81 H 0.01 0.43 -0.29 -0.55 8.42 8.02 1iqbA1 LYS 81 HA -0.03 0.08 0.80 -0.75 4.32 4.42 1iqbA1 LYS 81 HB2 0.01 0.02 -0.24 -0.04 1.87 1.61 1iqbA1 LYS 81 HB3 -0.02 0.15 0.02 -0.04 1.79 1.90 1iqbA1 LYS 81 HG2 0.01 -0.15 -0.13 -0.04 1.46 1.15 1iqbA1 LYS 81 HG3 -0.00 0.04 -0.02 -0.04 1.46 1.43 1iqbA1 LYS 81 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 1iqbA1 LYS 81 HD3 0.02 0.05 -0.05 -0.04 1.68 1.65 1iqbA1 LYS 81 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1iqbA1 LYS 81 HE3 0.01 -0.03 -0.10 -0.04 2.99 2.82 1iqbA1 CYS 82 H 0.00 0.40 -0.25 -0.55 8.50 8.11 1iqbA1 CYS 82 HA -0.02 0.11 0.82 -0.75 4.58 4.73 1iqbA1 CYS 82 HB2 0.04 -0.09 -0.37 -0.04 2.97 2.50 1iqbA1 CYS 82 HB3 0.03 0.01 -0.16 -0.04 2.97 2.81 1iqbA1 GLN 83 H -0.11 0.51 0.24 -0.55 8.47 8.56 1iqbA1 GLN 83 HA -0.02 0.22 1.04 -0.75 4.36 4.85 1iqbA1 GLN 83 HB2 -0.01 -0.07 0.02 -0.04 2.15 2.05 1iqbA1 GLN 83 HB3 -0.09 -0.02 -0.08 -0.04 2.02 1.78 1iqbA1 GLN 83 HG2 -0.29 0.19 -0.34 -0.04 2.40 1.93 1iqbA1 GLN 83 HG3 -0.40 -0.05 -0.18 -0.04 2.39 1.72 1iqbA1 GLN 83 HE21 -0.15 -0.10 -0.05 -0.04 6.97 6.63 1iqbA1 GLN 83 HE22 -0.21 0.50 0.00 -0.04 7.69 7.94 1iqbA1 TYR 84 H -0.20 0.45 0.23 -0.55 8.29 8.22 1iqbA1 TYR 84 HA -0.10 0.09 0.53 -0.75 4.56 4.32 1iqbA1 TYR 84 HB2 -0.19 0.06 -0.13 -0.04 3.06 2.76 1iqbA1 TYR 84 HB3 -0.09 0.09 -0.22 -0.04 2.98 2.71 1iqbA1 TYR 84 HD2 -0.16 0.04 -0.30 -0.04 7.15 6.69 1iqbA1 TYR 84 HE2 -0.09 0.06 -0.07 -0.04 6.85 6.71 1iqbA1 ARG 85 H -0.38 0.58 0.20 -0.55 8.46 8.31 1iqbA1 ARG 85 HA -1.63 0.07 0.28 -0.75 4.34 2.30 1iqbA1 ARG 85 HB2 -0.28 -0.06 0.16 -0.04 1.90 1.68 1iqbA1 ARG 85 HB3 -0.98 0.03 0.26 -0.04 1.80 1.06 1iqbA1 ARG 85 HG2 -1.44 -0.01 -0.04 -0.04 1.67 0.14 1iqbA1 ARG 85 HG3 -0.41 0.01 -0.09 -0.04 1.67 1.13 1iqbA1 ARG 85 HD2 -0.13 0.25 0.05 -0.04 3.22 3.35 1iqbA1 ARG 85 HD3 0.01 -0.11 -0.03 -0.04 3.22 3.05 1iqbA1 CYS 86 H 0.04 0.03 -0.28 -0.55 8.50 7.74 1iqbA1 CYS 86 HA 0.10 0.02 0.26 -0.75 4.58 4.21 1iqbA1 CYS 86 HB2 0.15 -0.04 -0.08 -0.04 2.97 2.96 1iqbA1 CYS 86 HB3 0.10 0.16 -0.09 -0.04 2.97 3.10 1iqbA1 SER 87 H 0.16 -0.02 0.17 -0.55 8.46 8.22 1iqbA1 SER 87 HA 0.20 0.12 0.53 -0.75 4.49 4.59 1iqbA1 SER 87 HB2 0.18 -0.07 -0.03 -0.04 3.95 3.99 1iqbA1 SER 87 HB3 0.42 0.14 -0.17 -0.04 3.93 4.27 1iqbA1 SER 88 H 0.11 -0.01 0.07 -0.55 8.46 8.08 1iqbA1 SER 88 HA 0.07 0.05 0.45 -0.75 4.49 4.31 1iqbA1 SER 88 HB2 0.07 -0.01 -0.26 -0.04 3.95 3.71 1iqbA1 SER 88 HB3 0.06 -0.06 -0.02 -0.04 3.93 3.87 1iqbA1 SER 89 H 0.05 0.02 0.05 -0.55 8.46 8.02 1iqbA1 SER 89 HA 0.04 0.21 0.14 -0.75 4.49 4.13 1iqbA1 SER 89 HB2 0.03 -0.02 0.09 -0.04 3.95 4.01 1iqbA1 SER 89 HB3 0.03 0.06 0.06 -0.04 3.93 4.04