============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 5 1.040 114.812-138.969 149.992 -99.200 -91.000 TRP6 5 1.020 114.853-141.156 150.882 -99.200 -91.000 HIS 16 0.900 112.360-149.305 153.847 -99.200 -91.000 PHE 18 1.000 118.536-161.383 152.133 -99.200 -91.000 TRP 40 1.040 116.193-157.107 136.170 -99.200 -91.000 TRP6 40 1.020 116.811-155.559 134.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3knk71 MET 1 HA 0.01 -0.05 0.11 -0.75 4.52 3.84 3knk71 MET 1 HB2 0.01 0.02 0.07 -0.04 2.15 2.21 3knk71 MET 1 HB3 0.00 -0.03 0.08 -0.04 2.03 2.05 3knk71 MET 1 HG2 0.01 -0.01 0.00 -0.04 2.63 2.59 3knk71 MET 1 HG3 0.01 -0.02 0.02 -0.04 2.56 2.52 3knk71 MET 1 HE3 0.01 0.04 -0.14 -0.04 2.10 1.98 3knk71 LYS 2 H 0.00 0.05 0.06 -0.55 8.42 7.98 3knk71 LYS 2 HA -0.00 0.03 0.48 -0.75 4.32 4.08 3knk71 LYS 2 HB2 -0.00 -0.02 0.12 -0.04 1.87 1.93 3knk71 LYS 2 HB3 -0.01 0.07 0.05 -0.04 1.79 1.85 3knk71 LYS 2 HG2 -0.01 0.02 0.02 -0.04 1.46 1.45 3knk71 LYS 2 HG3 -0.00 -0.07 0.09 -0.04 1.46 1.44 3knk71 LYS 2 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.67 3knk71 LYS 2 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 3knk71 LYS 2 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 3knk71 LYS 2 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 3knk71 ARG 3 H 0.02 0.10 0.16 -0.55 8.46 8.18 3knk71 ARG 3 HA 0.03 0.17 0.70 -0.75 4.34 4.49 3knk71 ARG 3 HB2 0.07 0.04 0.03 -0.04 1.90 2.00 3knk71 ARG 3 HB3 0.07 -0.21 0.16 -0.04 1.80 1.78 3knk71 ARG 3 HG2 0.03 0.20 0.02 -0.04 1.67 1.89 3knk71 ARG 3 HG3 0.05 -0.05 0.03 -0.04 1.67 1.66 3knk71 ARG 3 HD2 0.04 -0.10 0.01 -0.04 3.22 3.12 3knk71 ARG 3 HD3 0.03 0.08 -0.24 -0.04 3.22 3.05 3knk71 THR 4 H 0.07 0.09 0.12 -0.55 8.28 8.01 3knk71 THR 4 HA 0.05 0.12 0.38 -0.75 4.39 4.19 3knk71 THR 4 HB 0.07 0.03 0.09 -0.04 4.32 4.46 3knk71 THR 4 HG23 0.09 -0.02 0.12 -0.04 1.22 1.37 3knk71 TRP 5 H 0.26 0.04 -0.04 -0.55 7.97 7.68 3knk71 TRP 5 HA 0.01 0.06 0.52 -0.75 4.62 4.45 3knk71 TRP 5 HB2 -0.00 -0.02 0.08 -0.04 3.23 3.25 3knk71 TRP 5 HB3 0.00 -0.01 0.16 -0.04 3.23 3.35 3knk71 TRP 5 HD1 0.00 -0.00 0.00 -0.04 7.22 7.18 3knk71 TRP 5 HE1 0.00 -0.00 -0.02 -0.04 10.20 10.14 3knk71 TRP 5 HE3 0.00 0.01 -0.04 -0.04 7.59 7.52 3knk71 TRP 5 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.39 3knk71 TRP 5 HZ3 0.01 0.02 -0.05 -0.04 7.13 7.06 3knk71 TRP 5 HH2 0.01 0.01 -0.02 -0.04 7.19 7.14 3knk71 GLN 6 H -0.41 0.20 0.14 -0.55 8.47 7.86 3knk71 GLN 6 HA -0.46 0.17 0.84 -0.75 4.36 4.16 3knk71 GLN 6 HB2 -0.20 -0.01 0.17 -0.04 2.15 2.06 3knk71 GLN 6 HB3 -0.21 -0.01 0.13 -0.04 2.02 1.89 3knk71 GLN 6 HG2 -0.09 0.14 -0.42 -0.04 2.40 1.98 3knk71 GLN 6 HG3 -0.09 -0.05 -0.04 -0.04 2.39 2.17 3knk71 GLN 6 HE21 -0.03 -0.04 -0.00 -0.04 6.97 6.85 3knk71 GLN 6 HE22 -0.03 0.02 -0.17 -0.04 7.69 7.48 3knk71 PRO 7 HA -0.92 -0.01 0.31 -0.51 4.44 3.32 3knk71 PRO 7 HB2 -0.06 -0.01 -0.06 -0.04 2.28 2.11 3knk71 PRO 7 HB3 -0.16 0.03 0.05 -0.04 2.02 1.90 3knk71 PRO 7 HG2 -0.24 0.02 -0.07 -0.04 2.03 1.71 3knk71 PRO 7 HG3 -0.07 0.05 -0.01 -0.04 2.03 1.96 3knk71 PRO 7 HD2 -0.57 0.16 0.10 -0.04 3.68 3.33 3knk71 PRO 7 HD3 -1.94 0.13 -0.14 -0.04 3.65 1.66 3knk71 ASN 8 H -0.12 0.32 0.11 -0.55 8.53 8.30 3knk71 ASN 8 HA -0.07 0.09 0.54 -0.75 4.76 4.58 3knk71 ASN 8 HB2 -0.10 0.27 0.09 -0.04 2.88 3.10 3knk71 ASN 8 HB3 -0.10 -0.00 -0.02 -0.04 2.79 2.63 3knk71 ASN 8 HD21 -0.02 -0.03 0.04 -0.04 7.03 6.98 3knk71 ASN 8 HD22 -0.05 0.16 0.06 -0.04 7.74 7.87 3knk71 ARG 9 H -0.00 0.21 0.12 -0.55 8.46 8.24 3knk71 ARG 9 HA 0.06 0.15 0.47 -0.75 4.34 4.26 3knk71 ARG 9 HB2 0.02 0.00 0.07 -0.04 1.90 1.95 3knk71 ARG 9 HB3 0.04 0.11 0.01 -0.04 1.80 1.91 3knk71 ARG 9 HG2 0.05 0.03 -0.03 -0.04 1.67 1.68 3knk71 ARG 9 HG3 0.02 -0.08 0.06 -0.04 1.67 1.63 3knk71 ARG 9 HD2 0.02 0.00 0.01 -0.04 3.22 3.21 3knk71 ARG 9 HD3 0.02 0.04 0.02 -0.04 3.22 3.26 3knk71 ARG 10 H 0.01 0.06 -0.07 -0.55 8.46 7.90 3knk71 ARG 10 HA 0.02 0.16 0.50 -0.75 4.34 4.27 3knk71 ARG 10 HB2 0.01 0.04 0.07 -0.04 1.90 1.98 3knk71 ARG 10 HB3 -0.00 -0.05 0.08 -0.04 1.80 1.78 3knk71 ARG 10 HG2 0.01 -0.01 -0.22 -0.04 1.67 1.41 3knk71 ARG 10 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 3knk71 ARG 10 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 3knk71 ARG 10 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.14 3knk71 LYS 11 H 0.00 0.04 -0.13 -0.55 8.42 7.78 3knk71 LYS 11 HA -0.00 0.04 0.30 -0.75 4.32 3.91 3knk71 LYS 11 HB2 -0.02 0.01 0.07 -0.04 1.87 1.90 3knk71 LYS 11 HB3 -0.01 0.01 0.06 -0.04 1.79 1.81 3knk71 LYS 11 HG2 -0.02 0.07 -0.04 -0.04 1.46 1.43 3knk71 LYS 11 HG3 0.05 0.04 -0.22 -0.04 1.46 1.29 3knk71 LYS 11 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.58 3knk71 LYS 11 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 3knk71 LYS 11 HE2 0.02 0.04 -0.04 -0.04 2.99 2.97 3knk71 LYS 11 HE3 0.05 -0.00 -0.09 -0.04 2.99 2.90 3knk71 ARG 12 H 0.07 0.30 -0.23 -0.55 8.46 8.05 3knk71 ARG 12 HA 0.26 -0.04 0.22 -0.75 4.34 4.03 3knk71 ARG 12 HB2 0.19 -0.00 0.08 -0.04 1.90 2.13 3knk71 ARG 12 HB3 0.13 0.06 -0.02 -0.04 1.80 1.93 3knk71 ARG 12 HG2 0.19 0.12 -0.21 -0.04 1.67 1.72 3knk71 ARG 12 HG3 0.30 -0.06 -0.02 -0.04 1.67 1.85 3knk71 ARG 12 HD2 0.33 -0.08 -0.05 -0.04 3.22 3.37 3knk71 ARG 12 HD3 0.16 0.04 -0.15 -0.04 3.22 3.23 3knk71 ALA 13 H 0.07 0.20 -0.51 -0.55 8.40 7.61 3knk71 ALA 13 HA 0.08 -0.00 0.22 -0.75 4.34 3.89 3knk71 ALA 13 HB3 0.04 0.04 0.19 -0.04 1.41 1.64 3knk71 LYS 14 H 0.02 0.26 0.04 -0.55 8.42 8.18 3knk71 LYS 14 HA 0.00 -0.09 0.34 -0.75 4.32 3.81 3knk71 LYS 14 HB2 -0.02 -0.10 0.17 -0.04 1.87 1.87 3knk71 LYS 14 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.75 3knk71 LYS 14 HG2 0.01 -0.01 0.11 -0.04 1.46 1.52 3knk71 LYS 14 HG3 -0.00 -0.03 -0.12 -0.04 1.46 1.27 3knk71 LYS 14 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 3knk71 LYS 14 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 3knk71 LYS 14 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 3knk71 LYS 14 HE3 -0.00 -0.05 -0.07 -0.04 2.99 2.83 3knk71 THR 15 H -0.06 0.28 -0.07 -0.55 8.28 7.88 3knk71 THR 15 HA -0.15 -0.07 0.35 -0.75 4.39 3.76 3knk71 THR 15 HB -0.31 0.02 0.10 -0.04 4.32 4.08 3knk71 THR 15 HG23 -0.88 -0.01 -0.10 -0.04 1.22 0.19 3knk71 HIS 16 H -0.23 0.23 0.07 -0.55 8.41 7.94 3knk71 HIS 16 HA 0.02 0.08 0.71 -0.75 4.63 4.69 3knk71 HIS 16 HB2 0.05 0.03 0.19 -0.04 3.26 3.50 3knk71 HIS 16 HB3 0.04 -0.04 0.21 -0.04 3.20 3.37 3knk71 HIS 16 HD2 0.09 0.00 0.05 -0.04 6.97 7.07 3knk71 HIS 16 HE1 0.05 -0.02 -0.03 -0.04 7.75 7.70 3knk71 GLY 17 H 0.03 0.40 -0.52 -0.55 8.43 7.79 3knk71 GLY 17 HA2 0.11 0.11 0.81 -0.51 4.01 4.54 3knk71 GLY 17 HA3 0.08 0.01 0.29 -0.51 4.01 3.87 3knk71 PHE 18 H 0.22 0.12 0.09 -0.55 8.34 8.22 3knk71 PHE 18 HA 0.03 0.14 0.35 -0.75 4.62 4.38 3knk71 PHE 18 HB2 0.03 0.05 0.08 -0.04 3.15 3.26 3knk71 PHE 18 HB3 0.02 -0.12 0.17 -0.04 3.06 3.09 3knk71 PHE 18 HD2 0.02 -0.03 -0.06 -0.04 7.28 7.17 3knk71 PHE 18 HE2 0.01 0.01 -0.07 -0.04 7.38 7.29 3knk71 PHE 18 HZ 0.01 0.01 -0.06 -0.04 7.32 7.24 3knk71 ARG 19 H 0.25 0.08 -0.03 -0.55 8.46 8.21 3knk71 ARG 19 HA -0.12 0.03 0.22 -0.75 4.34 3.72 3knk71 ARG 19 HB2 0.12 -0.02 0.10 -0.04 1.90 2.05 3knk71 ARG 19 HB3 0.03 0.05 -0.03 -0.04 1.80 1.81 3knk71 ARG 19 HG2 0.02 0.00 -0.01 -0.04 1.67 1.65 3knk71 ARG 19 HG3 0.12 -0.00 0.03 -0.04 1.67 1.78 3knk71 ARG 19 HD2 0.07 -0.00 -0.00 -0.04 3.22 3.24 3knk71 ARG 19 HD3 0.03 0.01 -0.04 -0.04 3.22 3.19 3knk71 ALA 20 H -0.02 0.21 -0.24 -0.55 8.40 7.80 3knk71 ALA 20 HA -0.05 -0.07 0.54 -0.75 4.34 4.00 3knk71 ALA 20 HB3 -0.04 0.04 0.19 -0.04 1.41 1.56 3knk71 ARG 21 H -0.11 0.64 -0.02 -0.55 8.46 8.43 3knk71 ARG 21 HA -0.07 -0.08 0.44 -0.75 4.34 3.88 3knk71 ARG 21 HB2 -0.19 0.19 0.17 -0.04 1.90 2.03 3knk71 ARG 21 HB3 -0.10 -0.07 0.06 -0.04 1.80 1.64 3knk71 ARG 21 HG2 -0.01 0.13 0.10 -0.04 1.67 1.85 3knk71 ARG 21 HG3 0.01 0.00 -0.02 -0.04 1.67 1.63 3knk71 ARG 21 HD2 -0.01 0.01 0.12 -0.04 3.22 3.30 3knk71 ARG 21 HD3 -0.00 -0.07 0.08 -0.04 3.22 3.18 3knk71 MET 22 H -0.21 0.36 -0.80 -0.55 8.47 7.27 3knk71 MET 22 HA -0.19 0.12 0.71 -0.75 4.52 4.41 3knk71 MET 22 HB2 -0.19 0.20 0.09 -0.04 2.15 2.21 3knk71 MET 22 HB3 -0.16 -0.07 -0.03 -0.04 2.03 1.73 3knk71 MET 22 HG2 -0.98 0.10 -0.35 -0.04 2.63 1.36 3knk71 MET 22 HG3 -0.60 -0.08 -0.12 -0.04 2.56 1.72 3knk71 MET 22 HE3 -0.05 -0.01 -0.03 -0.04 2.10 1.97 3knk71 ARG 23 H -0.08 0.29 0.07 -0.55 8.46 8.19 3knk71 ARG 23 HA -0.04 0.05 0.45 -0.75 4.34 4.05 3knk71 ARG 23 HB2 -0.04 0.03 0.15 -0.04 1.90 2.00 3knk71 ARG 23 HB3 -0.03 -0.04 0.09 -0.04 1.80 1.78 3knk71 ARG 23 HG2 -0.03 -0.02 0.04 -0.04 1.67 1.61 3knk71 ARG 23 HG3 -0.05 0.16 0.18 -0.04 1.67 1.92 3knk71 ARG 23 HD2 -0.02 0.00 0.04 -0.04 3.22 3.20 3knk71 ARG 23 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.16 3knk71 THR 24 H -0.05 0.24 -0.14 -0.55 8.28 7.78 3knk71 THR 24 HA -0.02 0.26 0.76 -0.75 4.39 4.64 3knk71 THR 24 HB -0.02 0.10 0.09 -0.04 4.32 4.45 3knk71 THR 24 HG23 -0.03 0.03 0.14 -0.04 1.22 1.31 3knk71 PRO 25 HA -0.02 0.10 0.42 -0.51 4.44 4.44 3knk71 PRO 25 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 3knk71 PRO 25 HB3 -0.01 0.04 0.12 -0.04 2.02 2.14 3knk71 PRO 25 HG2 -0.01 0.03 0.12 -0.04 2.03 2.13 3knk71 PRO 25 HG3 -0.01 0.11 0.12 -0.04 2.03 2.21 3knk71 PRO 25 HD2 -0.01 0.03 0.25 -0.04 3.68 3.90 3knk71 PRO 25 HD3 -0.02 0.31 0.36 -0.04 3.65 4.27 3knk71 GLY 26 H -0.01 0.06 -0.35 -0.55 8.43 7.58 3knk71 GLY 26 HA2 -0.01 0.09 0.42 -0.51 4.01 4.01 3knk71 GLY 26 HA3 -0.01 0.02 0.24 -0.51 4.01 3.75 3knk71 GLY 27 H -0.02 -0.06 -0.21 -0.55 8.43 7.59 3knk71 GLY 27 HA2 -0.02 0.00 0.44 -0.51 4.01 3.92 3knk71 GLY 27 HA3 -0.04 0.05 0.36 -0.51 4.01 3.88 3knk71 ARG 28 H -0.04 0.82 0.04 -0.55 8.46 8.73 3knk71 ARG 28 HA -0.07 0.08 0.42 -0.75 4.34 4.02 3knk71 ARG 28 HB2 -0.02 -0.06 0.18 -0.04 1.90 1.95 3knk71 ARG 28 HB3 -0.02 -0.09 0.01 -0.04 1.80 1.66 3knk71 ARG 28 HG2 -0.07 0.02 0.11 -0.04 1.67 1.69 3knk71 ARG 28 HG3 -0.04 0.07 -0.25 -0.04 1.67 1.41 3knk71 ARG 28 HD2 -0.02 -0.08 -0.00 -0.04 3.22 3.08 3knk71 ARG 28 HD3 -0.03 0.07 0.00 -0.04 3.22 3.22 3knk71 LYS 29 H -0.01 0.44 -0.17 -0.55 8.42 8.12 3knk71 LYS 29 HA 0.00 -0.08 0.27 -0.75 4.32 3.76 3knk71 LYS 29 HB2 -0.00 0.03 0.15 -0.04 1.87 2.01 3knk71 LYS 29 HB3 -0.00 0.21 0.09 -0.04 1.79 2.04 3knk71 LYS 29 HG2 0.00 -0.02 -0.15 -0.04 1.46 1.25 3knk71 LYS 29 HG3 0.00 -0.07 0.08 -0.04 1.46 1.44 3knk71 LYS 29 HD2 -0.00 0.04 0.02 -0.04 1.69 1.71 3knk71 LYS 29 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.60 3knk71 LYS 29 HE2 0.00 0.02 0.03 -0.04 2.99 2.99 3knk71 LYS 29 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 3knk71 VAL 30 H -0.01 0.48 -0.55 -0.55 8.24 7.62 3knk71 VAL 30 HA 0.01 -0.07 0.50 -0.75 4.13 3.82 3knk71 VAL 30 HB 0.01 0.07 0.19 -0.04 2.12 2.35 3knk71 VAL 30 HG13 0.02 -0.04 0.04 -0.04 0.97 0.95 3knk71 VAL 30 HG23 0.00 0.04 0.18 -0.04 0.95 1.14 3knk71 LEU 31 H -0.00 0.52 0.19 -0.55 8.37 8.53 3knk71 LEU 31 HA 0.05 -0.05 0.34 -0.75 4.35 3.93 3knk71 LEU 31 HB2 0.02 0.12 0.14 -0.04 1.64 1.87 3knk71 LEU 31 HB3 0.07 -0.10 -0.03 -0.04 1.64 1.54 3knk71 LEU 31 HG -0.07 0.17 0.08 -0.04 1.64 1.77 3knk71 LEU 31 HD13 -0.01 -0.04 -0.06 -0.04 0.93 0.79 3knk71 LEU 31 HD23 0.04 -0.04 0.03 -0.04 0.89 0.88 3knk71 LYS 32 H 0.02 0.25 -0.48 -0.55 8.42 7.65 3knk71 LYS 32 HA 0.03 -0.01 0.32 -0.75 4.32 3.90 3knk71 LYS 32 HB2 0.01 -0.06 0.03 -0.04 1.87 1.82 3knk71 LYS 32 HB3 0.01 0.26 0.21 -0.04 1.79 2.23 3knk71 LYS 32 HG2 0.02 0.00 -0.27 -0.04 1.46 1.17 3knk71 LYS 32 HG3 0.02 -0.03 -0.03 -0.04 1.46 1.37 3knk71 LYS 32 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 3knk71 LYS 32 HD3 0.01 0.04 0.05 -0.04 1.68 1.73 3knk71 LYS 32 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 3knk71 LYS 32 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 3knk71 ARG 33 H 0.01 0.50 0.12 -0.55 8.46 8.55 3knk71 ARG 33 HA 0.01 -0.04 0.38 -0.75 4.34 3.93 3knk71 ARG 33 HB2 0.01 0.17 0.30 -0.04 1.90 2.34 3knk71 ARG 33 HB3 0.01 -0.04 0.10 -0.04 1.80 1.83 3knk71 ARG 33 HG2 0.00 -0.04 0.05 -0.04 1.67 1.64 3knk71 ARG 33 HG3 0.01 -0.02 0.09 -0.04 1.67 1.71 3knk71 ARG 33 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 3knk71 ARG 33 HD3 0.00 -0.04 0.02 -0.04 3.22 3.17 3knk71 ARG 34 H 0.02 0.54 -0.05 -0.55 8.46 8.42 3knk71 ARG 34 HA 0.01 -0.06 0.39 -0.75 4.34 3.92 3knk71 ARG 34 HB2 0.05 0.09 -0.01 -0.04 1.90 1.99 3knk71 ARG 34 HB3 0.03 -0.12 0.07 -0.04 1.80 1.74 3knk71 ARG 34 HG2 0.02 -0.09 0.06 -0.04 1.67 1.61 3knk71 ARG 34 HG3 0.03 0.24 -0.17 -0.04 1.67 1.73 3knk71 ARG 34 HD2 0.03 0.03 -0.03 -0.04 3.22 3.21 3knk71 ARG 34 HD3 0.05 -0.01 0.02 -0.04 3.22 3.23 3knk71 ARG 35 H 0.04 0.76 -0.16 -0.55 8.46 8.55 3knk71 ARG 35 HA 0.06 0.00 0.60 -0.75 4.34 4.24 3knk71 ARG 35 HB2 0.06 0.03 0.13 -0.04 1.90 2.08 3knk71 ARG 35 HB3 0.04 0.06 0.11 -0.04 1.80 1.97 3knk71 ARG 35 HG2 0.05 0.00 0.07 -0.04 1.67 1.74 3knk71 ARG 35 HG3 0.06 -0.06 0.04 -0.04 1.67 1.67 3knk71 ARG 35 HD2 0.04 0.00 -0.07 -0.04 3.22 3.15 3knk71 ARG 35 HD3 0.04 -0.05 -0.03 -0.04 3.22 3.14 3knk71 GLN 36 H 0.03 0.55 -0.03 -0.55 8.47 8.46 3knk71 GLN 36 HA 0.03 0.08 0.66 -0.75 4.36 4.38 3knk71 GLN 36 HB2 0.02 -0.07 0.01 -0.04 2.15 2.06 3knk71 GLN 36 HB3 0.02 0.07 0.04 -0.04 2.02 2.11 3knk71 GLN 36 HG2 0.01 0.04 -0.36 -0.04 2.40 2.05 3knk71 GLN 36 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 3knk71 GLN 36 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 3knk71 GLN 36 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 3knk71 LYS 37 H 0.02 0.47 0.01 -0.55 8.42 8.37 3knk71 LYS 37 HA 0.00 0.01 0.55 -0.75 4.32 4.13 3knk71 LYS 37 HB2 0.00 -0.00 0.08 -0.04 1.87 1.90 3knk71 LYS 37 HB3 0.00 -0.09 0.22 -0.04 1.79 1.88 3knk71 LYS 37 HG2 -0.02 0.03 -0.22 -0.04 1.46 1.21 3knk71 LYS 37 HG3 -0.01 -0.03 0.00 -0.04 1.46 1.38 3knk71 LYS 37 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.58 3knk71 LYS 37 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 3knk71 LYS 37 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3knk71 LYS 37 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.85 3knk71 GLY 38 H 0.02 0.47 0.15 -0.55 8.43 8.53 3knk71 GLY 38 HA2 0.07 0.09 0.22 -0.51 4.01 3.88 3knk71 GLY 38 HA3 0.05 0.15 0.89 -0.51 4.01 4.59 3knk71 ARG 39 H 0.03 0.32 0.22 -0.55 8.46 8.48 3knk71 ARG 39 HA -0.09 0.07 0.44 -0.75 4.34 4.00 3knk71 ARG 39 HB2 0.05 0.02 -0.10 -0.04 1.90 1.82 3knk71 ARG 39 HB3 0.02 -0.16 0.07 -0.04 1.80 1.69 3knk71 ARG 39 HG2 -0.01 -0.01 0.08 -0.04 1.67 1.69 3knk71 ARG 39 HG3 -0.00 0.04 0.01 -0.04 1.67 1.67 3knk71 ARG 39 HD2 -0.07 -0.03 0.04 -0.04 3.22 3.11 3knk71 ARG 39 HD3 -0.09 0.03 -0.03 -0.04 3.22 3.09 3knk71 TRP 40 H 0.09 0.08 0.16 -0.55 7.97 7.75 3knk71 TRP 40 HA 0.00 0.23 0.74 -0.75 4.62 4.84 3knk71 TRP 40 HB2 -0.00 -0.04 0.11 -0.04 3.23 3.25 3knk71 TRP 40 HB3 -0.00 -0.01 0.08 -0.04 3.23 3.25 3knk71 TRP 40 HD1 -0.00 0.20 -0.22 -0.04 7.22 7.16 3knk71 TRP 40 HE1 -0.00 0.03 -0.02 -0.04 10.20 10.17 3knk71 TRP 40 HE3 -0.00 -0.02 0.01 -0.04 7.59 7.54 3knk71 TRP 40 HZ2 -0.00 0.00 0.00 -0.04 7.44 7.40 3knk71 TRP 40 HZ3 -0.01 -0.02 0.00 -0.04 7.13 7.07 3knk71 TRP 40 HH2 -0.00 -0.02 0.00 -0.04 7.19 7.13 3knk71 ARG 41 H 0.14 0.05 -0.08 -0.55 8.46 8.01 3knk71 ARG 41 HA 0.10 0.14 0.68 -0.75 4.34 4.51 3knk71 ARG 41 HB2 0.09 0.00 0.08 -0.04 1.90 2.04 3knk71 ARG 41 HB3 0.08 0.19 0.09 -0.04 1.80 2.11 3knk71 ARG 41 HG2 0.07 -0.01 0.05 -0.04 1.67 1.74 3knk71 ARG 41 HG3 0.12 0.34 -0.21 -0.04 1.67 1.87 3knk71 ARG 41 HD2 0.08 -0.01 0.00 -0.04 3.22 3.25 3knk71 ARG 41 HD3 0.08 0.00 -0.03 -0.04 3.22 3.23 3knk71 LEU 42 H 0.09 0.22 -0.03 -0.55 8.37 8.10 3knk71 LEU 42 HA 0.07 0.04 0.30 -0.75 4.35 4.00 3knk71 LEU 42 HB2 0.16 0.00 -0.04 -0.04 1.64 1.72 3knk71 LEU 42 HB3 0.10 0.03 0.10 -0.04 1.64 1.82 3knk71 LEU 42 HG 0.09 -0.02 0.00 -0.04 1.64 1.67 3knk71 LEU 42 HD13 0.11 0.03 -0.02 -0.04 0.93 1.01 3knk71 LEU 42 HD23 0.08 -0.02 -0.25 -0.04 0.89 0.66 3knk71 THR 43 H 0.08 0.00 -0.95 -0.55 8.28 6.87 3knk71 THR 43 HA 0.09 0.25 0.71 -0.75 4.39 4.68 3knk71 THR 43 HB 0.12 -0.15 -0.13 -0.04 4.32 4.12 3knk71 THR 43 HG23 0.11 0.07 -0.14 -0.04 1.22 1.22 3knk71 PRO 44 HA 0.03 -0.02 0.49 -0.51 4.44 4.43 3knk71 PRO 44 HB2 0.07 0.03 0.06 -0.04 2.28 2.40 3knk71 PRO 44 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.03 3knk71 PRO 44 HG2 -0.01 0.01 0.11 -0.04 2.03 2.09 3knk71 PRO 44 HG3 -0.01 -0.01 0.06 -0.04 2.03 2.03 3knk71 PRO 44 HD2 0.12 0.54 0.32 -0.04 3.68 4.61 3knk71 PRO 44 HD3 0.07 0.11 0.21 -0.04 3.65 4.01 3knk71 ALA 45 H 0.04 0.07 0.21 -0.55 8.40 8.18 3knk71 ALA 45 HA 0.06 0.20 0.79 -0.75 4.34 4.64 3knk71 ALA 45 HB3 0.04 -0.00 0.04 -0.04 1.41 1.45 3knk71 VAL 46 H 0.05 0.38 0.13 -0.55 8.24 8.25 3knk71 VAL 46 HA 0.06 0.05 0.50 -0.75 4.13 3.98 3knk71 VAL 46 HB 0.07 0.01 -0.02 -0.04 2.12 2.13 3knk71 VAL 46 HG13 0.06 0.01 -0.01 -0.04 0.97 0.99 3knk71 VAL 46 HG23 0.10 0.01 -0.34 -0.04 0.95 0.68 3knk71 ARG 47 H 0.04 0.14 0.13 -0.55 8.46 8.22 3knk71 ARG 47 HA 0.03 0.19 0.96 -0.75 4.34 4.77 3knk71 ARG 47 HB2 0.02 0.10 0.07 -0.04 1.90 2.04 3knk71 ARG 47 HB3 0.02 -0.02 0.00 -0.04 1.80 1.76 3knk71 ARG 47 HG2 0.02 0.00 -0.01 -0.04 1.67 1.64 3knk71 ARG 47 HG3 0.03 -0.09 0.08 -0.04 1.67 1.64 3knk71 ARG 47 HD2 0.02 -0.01 -0.22 -0.04 3.22 2.97 3knk71 ARG 47 HD3 0.02 0.11 -0.15 -0.04 3.22 3.16 3knk71 LYS 48 H 0.02 0.13 0.06 -0.55 8.42 8.07 3knk71 LYS 48 HA 0.02 0.17 0.81 -0.75 4.32 4.56 3knk71 LYS 48 HB2 0.02 -0.04 0.06 -0.04 1.87 1.86 3knk71 LYS 48 HB3 0.02 0.02 0.03 -0.04 1.79 1.81 3knk71 LYS 48 HG2 0.03 -0.04 -0.15 -0.04 1.46 1.25 3knk71 LYS 48 HG3 0.02 -0.04 -0.09 -0.04 1.46 1.32 3knk71 LYS 48 HD2 0.02 -0.06 -0.16 -0.04 1.69 1.45 3knk71 LYS 48 HD3 0.03 0.31 -0.83 -0.04 1.68 1.14 3knk71 LYS 48 HE2 0.04 0.10 -0.30 -0.04 2.99 2.78 3knk71 LYS 48 HE3 0.03 -0.03 -0.17 -0.04 2.99 2.78