============================================================================= 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 1.040 115.610-138.250 147.600 -99.200 -91.000 TRP6 5 1.020 115.383-140.191 148.908 -99.200 -91.000 HIS 16 0.900 113.042-148.281 151.192 -99.200 -91.000 PHE 18 1.000 119.328-159.863 149.692 -99.200 -91.000 TRP 40 1.040 117.226-155.390 133.787 -99.200 -91.000 TRP6 40 1.020 118.379-154.090 132.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3huz71 MET 1 HA 0.01 -0.06 0.14 -0.75 4.52 3.85 3huz71 MET 1 HB2 0.01 0.00 0.10 -0.04 2.15 2.23 3huz71 MET 1 HB3 0.01 -0.04 0.07 -0.04 2.03 2.03 3huz71 MET 1 HG2 0.01 -0.03 -0.00 -0.04 2.63 2.57 3huz71 MET 1 HG3 0.02 -0.01 -0.11 -0.04 2.56 2.41 3huz71 MET 1 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 3huz71 LYS 2 H 0.01 0.05 0.10 -0.55 8.42 8.03 3huz71 LYS 2 HA 0.02 0.08 0.62 -0.75 4.32 4.28 3huz71 LYS 2 HB2 0.01 -0.04 0.07 -0.04 1.87 1.88 3huz71 LYS 2 HB3 0.01 0.09 0.02 -0.04 1.79 1.88 3huz71 LYS 2 HG2 0.00 -0.01 0.01 -0.04 1.46 1.43 3huz71 LYS 2 HG3 0.00 0.03 0.01 -0.04 1.46 1.46 3huz71 LYS 2 HD2 0.01 -0.13 -0.04 -0.04 1.69 1.49 3huz71 LYS 2 HD3 0.01 -0.00 0.05 -0.04 1.68 1.70 3huz71 LYS 2 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 3huz71 LYS 2 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 3huz71 ARG 3 H 0.04 0.14 0.13 -0.55 8.46 8.22 3huz71 ARG 3 HA 0.05 0.23 0.86 -0.75 4.34 4.73 3huz71 ARG 3 HB2 0.10 0.02 0.06 -0.04 1.90 2.04 3huz71 ARG 3 HB3 0.08 -0.14 0.17 -0.04 1.80 1.86 3huz71 ARG 3 HG2 0.04 0.10 -0.06 -0.04 1.67 1.71 3huz71 ARG 3 HG3 0.05 -0.02 0.01 -0.04 1.67 1.67 3huz71 ARG 3 HD2 0.03 -0.08 -0.03 -0.04 3.22 3.11 3huz71 ARG 3 HD3 0.03 0.13 -0.42 -0.04 3.22 2.93 3huz71 THR 4 H 0.08 0.13 0.12 -0.55 8.28 8.07 3huz71 THR 4 HA 0.10 0.10 0.31 -0.75 4.39 4.15 3huz71 THR 4 HB 0.09 0.02 0.09 -0.04 4.32 4.48 3huz71 THR 4 HG23 0.05 0.01 0.10 -0.04 1.22 1.33 3huz71 TRP 5 H 0.29 0.02 -0.25 -0.55 7.97 7.49 3huz71 TRP 5 HA 0.01 0.09 0.65 -0.75 4.62 4.62 3huz71 TRP 5 HB2 0.01 -0.04 0.07 -0.04 3.23 3.23 3huz71 TRP 5 HB3 0.01 0.02 0.14 -0.04 3.23 3.36 3huz71 TRP 5 HD1 0.01 0.01 0.00 -0.04 7.22 7.20 3huz71 TRP 5 HE1 0.01 0.01 0.01 -0.04 10.20 10.19 3huz71 TRP 5 HE3 0.02 0.10 0.00 -0.04 7.59 7.68 3huz71 TRP 5 HZ2 0.03 0.03 0.02 -0.04 7.44 7.48 3huz71 TRP 5 HZ3 0.05 0.02 -0.02 -0.04 7.13 7.14 3huz71 TRP 5 HH2 0.06 -0.01 0.02 -0.04 7.19 7.22 3huz71 GLN 6 H -0.17 0.17 0.07 -0.55 8.47 8.00 3huz71 GLN 6 HA -0.24 0.17 0.77 -0.75 4.36 4.32 3huz71 GLN 6 HB2 -0.10 -0.03 0.11 -0.04 2.15 2.09 3huz71 GLN 6 HB3 -0.13 -0.02 0.15 -0.04 2.02 1.97 3huz71 GLN 6 HG2 0.00 0.13 -0.39 -0.04 2.40 2.11 3huz71 GLN 6 HG3 -0.03 -0.05 -0.05 -0.04 2.39 2.22 3huz71 GLN 6 HE21 -0.00 -0.09 0.06 -0.04 6.97 6.89 3huz71 GLN 6 HE22 0.03 0.11 -0.25 -0.04 7.69 7.54 3huz71 PRO 7 HA -1.33 -0.07 0.38 -0.51 4.44 2.90 3huz71 PRO 7 HB2 -0.36 0.02 -0.04 -0.04 2.28 1.86 3huz71 PRO 7 HB3 -0.91 0.02 0.08 -0.04 2.02 1.17 3huz71 PRO 7 HG2 -0.37 0.04 -0.02 -0.04 2.03 1.64 3huz71 PRO 7 HG3 -0.38 0.06 -0.00 -0.04 2.03 1.67 3huz71 PRO 7 HD2 -0.51 0.27 -0.16 -0.04 3.68 3.24 3huz71 PRO 7 HD3 -1.91 0.05 -0.19 -0.04 3.65 1.56 3huz71 ASN 8 H -0.31 0.24 0.23 -0.55 8.53 8.14 3huz71 ASN 8 HA -0.13 0.16 0.74 -0.75 4.76 4.78 3huz71 ASN 8 HB2 -0.14 0.27 0.08 -0.04 2.88 3.06 3huz71 ASN 8 HB3 -0.12 -0.06 0.16 -0.04 2.79 2.73 3huz71 ASN 8 HD21 -0.04 -0.00 0.04 -0.04 7.03 6.99 3huz71 ASN 8 HD22 -0.06 0.13 0.05 -0.04 7.74 7.82 3huz71 ARG 9 H -0.05 0.24 0.15 -0.55 8.46 8.25 3huz71 ARG 9 HA 0.01 0.15 0.66 -0.75 4.34 4.41 3huz71 ARG 9 HB2 -0.01 0.01 0.14 -0.04 1.90 2.00 3huz71 ARG 9 HB3 0.01 0.11 0.05 -0.04 1.80 1.93 3huz71 ARG 9 HG2 0.02 0.08 0.08 -0.04 1.67 1.81 3huz71 ARG 9 HG3 0.00 -0.06 -0.07 -0.04 1.67 1.50 3huz71 ARG 9 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 3huz71 ARG 9 HD3 -0.03 -0.05 0.03 -0.04 3.22 3.13 3huz71 ARG 10 H -0.02 0.10 -0.02 -0.55 8.46 7.96 3huz71 ARG 10 HA 0.01 0.18 0.58 -0.75 4.34 4.35 3huz71 ARG 10 HB2 -0.00 0.08 0.09 -0.04 1.90 2.02 3huz71 ARG 10 HB3 -0.01 -0.03 0.13 -0.04 1.80 1.85 3huz71 ARG 10 HG2 -0.02 -0.02 -0.20 -0.04 1.67 1.40 3huz71 ARG 10 HG3 -0.01 -0.04 -0.25 -0.04 1.67 1.34 3huz71 ARG 10 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 3huz71 ARG 10 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 3huz71 LYS 11 H -0.02 0.03 -0.20 -0.55 8.42 7.67 3huz71 LYS 11 HA -0.02 0.10 0.33 -0.75 4.32 3.98 3huz71 LYS 11 HB2 -0.04 0.02 0.09 -0.04 1.87 1.90 3huz71 LYS 11 HB3 -0.03 0.03 0.16 -0.04 1.79 1.91 3huz71 LYS 11 HG2 -0.02 0.06 -0.00 -0.04 1.46 1.46 3huz71 LYS 11 HG3 0.00 0.01 -0.16 -0.04 1.46 1.28 3huz71 LYS 11 HD2 -0.04 -0.04 -0.02 -0.04 1.69 1.55 3huz71 LYS 11 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 3huz71 LYS 11 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 3huz71 LYS 11 HE3 -0.02 0.00 -0.08 -0.04 2.99 2.85 3huz71 ARG 12 H 0.03 0.39 0.00 -0.55 8.46 8.33 3huz71 ARG 12 HA 0.10 -0.00 0.30 -0.75 4.34 3.98 3huz71 ARG 12 HB2 0.18 0.03 0.16 -0.04 1.90 2.22 3huz71 ARG 12 HB3 0.11 0.07 -0.01 -0.04 1.80 1.93 3huz71 ARG 12 HG2 0.19 0.02 -0.20 -0.04 1.67 1.65 3huz71 ARG 12 HG3 0.35 -0.04 0.05 -0.04 1.67 1.98 3huz71 ARG 12 HD2 0.56 -0.04 0.03 -0.04 3.22 3.73 3huz71 ARG 12 HD3 0.29 -0.00 -0.00 -0.04 3.22 3.46 3huz71 ALA 13 H 0.03 0.10 -1.09 -0.55 8.40 6.90 3huz71 ALA 13 HA 0.07 0.01 0.50 -0.75 4.34 4.16 3huz71 ALA 13 HB3 0.04 0.03 0.13 -0.04 1.41 1.56 3huz71 LYS 14 H 0.01 0.85 0.27 -0.55 8.42 8.99 3huz71 LYS 14 HA 0.01 -0.05 0.35 -0.75 4.32 3.87 3huz71 LYS 14 HB2 -0.01 0.06 0.14 -0.04 1.87 2.02 3huz71 LYS 14 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.74 3huz71 LYS 14 HG2 0.01 -0.03 0.07 -0.04 1.46 1.46 3huz71 LYS 14 HG3 0.00 -0.01 0.08 -0.04 1.46 1.49 3huz71 LYS 14 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 3huz71 LYS 14 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 3huz71 LYS 14 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 3huz71 LYS 14 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 3huz71 THR 15 H -0.05 0.58 -0.58 -0.55 8.28 7.67 3huz71 THR 15 HA -0.09 0.09 0.61 -0.75 4.39 4.25 3huz71 THR 15 HB -0.30 -0.04 -0.04 -0.04 4.32 3.90 3huz71 THR 15 HG23 -0.59 -0.00 -0.18 -0.04 1.22 0.41 3huz71 HIS 16 H -0.16 0.26 0.09 -0.55 8.41 8.06 3huz71 HIS 16 HA 0.02 0.12 0.69 -0.75 4.63 4.72 3huz71 HIS 16 HB2 0.06 0.07 0.09 -0.04 3.26 3.43 3huz71 HIS 16 HB3 0.04 -0.02 0.15 -0.04 3.20 3.33 3huz71 HIS 16 HD2 0.10 -0.02 0.05 -0.04 6.97 7.05 3huz71 HIS 16 HE1 0.03 -0.00 -0.04 -0.04 7.75 7.69 3huz71 GLY 17 H 0.07 0.52 -0.05 -0.55 8.43 8.42 3huz71 GLY 17 HA2 0.12 -0.02 0.36 -0.51 4.01 3.96 3huz71 GLY 17 HA3 0.09 0.05 0.31 -0.51 4.01 3.95 3huz71 PHE 18 H 0.23 0.13 0.15 -0.55 8.34 8.30 3huz71 PHE 18 HA 0.03 0.14 0.37 -0.75 4.62 4.41 3huz71 PHE 18 HB2 0.03 0.04 0.10 -0.04 3.15 3.28 3huz71 PHE 18 HB3 0.03 -0.07 0.12 -0.04 3.06 3.09 3huz71 PHE 18 HD2 0.02 -0.02 -0.17 -0.04 7.28 7.07 3huz71 PHE 18 HE2 0.01 0.00 -0.07 -0.04 7.38 7.29 3huz71 PHE 18 HZ 0.01 0.01 -0.04 -0.04 7.32 7.26 3huz71 ARG 19 H 0.23 0.06 -0.14 -0.55 8.46 8.06 3huz71 ARG 19 HA 0.05 0.08 0.34 -0.75 4.34 4.06 3huz71 ARG 19 HB2 0.08 -0.02 0.01 -0.04 1.90 1.93 3huz71 ARG 19 HB3 0.06 0.05 -0.04 -0.04 1.80 1.83 3huz71 ARG 19 HG2 0.21 0.04 -0.00 -0.04 1.67 1.87 3huz71 ARG 19 HG3 0.20 -0.06 0.03 -0.04 1.67 1.80 3huz71 ARG 19 HD2 0.08 0.01 -0.01 -0.04 3.22 3.25 3huz71 ARG 19 HD3 0.07 -0.00 -0.02 -0.04 3.22 3.23 3huz71 ALA 20 H 0.03 0.05 -0.45 -0.55 8.40 7.48 3huz71 ALA 20 HA -0.01 -0.03 0.33 -0.75 4.34 3.88 3huz71 ALA 20 HB3 0.01 0.08 -0.07 -0.04 1.41 1.39 3huz71 ARG 21 H -0.06 0.62 -0.19 -0.55 8.46 8.28 3huz71 ARG 21 HA -0.05 -0.05 0.43 -0.75 4.34 3.92 3huz71 ARG 21 HB2 -0.17 0.09 0.06 -0.04 1.90 1.84 3huz71 ARG 21 HB3 -0.10 -0.09 0.04 -0.04 1.80 1.62 3huz71 ARG 21 HG2 0.01 -0.09 0.06 -0.04 1.67 1.61 3huz71 ARG 21 HG3 0.02 0.33 0.03 -0.04 1.67 2.01 3huz71 ARG 21 HD2 -0.00 0.02 0.04 -0.04 3.22 3.24 3huz71 ARG 21 HD3 -0.01 -0.09 0.07 -0.04 3.22 3.15 3huz71 MET 22 H -0.19 0.49 -0.66 -0.55 8.47 7.57 3huz71 MET 22 HA -0.17 0.03 0.64 -0.75 4.52 4.26 3huz71 MET 22 HB2 -0.17 0.21 0.16 -0.04 2.15 2.31 3huz71 MET 22 HB3 -0.11 -0.09 0.09 -0.04 2.03 1.88 3huz71 MET 22 HG2 -0.94 0.10 -0.09 -0.04 2.63 1.65 3huz71 MET 22 HG3 -0.57 -0.10 -0.06 -0.04 2.56 1.79 3huz71 MET 22 HE3 0.16 -0.02 -0.01 -0.04 2.10 2.19 3huz71 ARG 23 H -0.06 0.46 -0.16 -0.55 8.46 8.15 3huz71 ARG 23 HA -0.03 0.10 0.65 -0.75 4.34 4.31 3huz71 ARG 23 HB2 -0.02 0.18 0.25 -0.04 1.90 2.27 3huz71 ARG 23 HB3 -0.02 -0.07 0.00 -0.04 1.80 1.67 3huz71 ARG 23 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.58 3huz71 ARG 23 HG3 -0.02 0.09 -0.00 -0.04 1.67 1.70 3huz71 ARG 23 HD2 -0.01 0.03 0.03 -0.04 3.22 3.23 3huz71 ARG 23 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 3huz71 THR 24 H -0.03 0.20 0.09 -0.55 8.28 7.99 3huz71 THR 24 HA -0.01 0.15 0.54 -0.75 4.39 4.32 3huz71 THR 24 HB -0.01 0.08 0.12 -0.04 4.32 4.47 3huz71 THR 24 HG23 -0.02 0.00 0.11 -0.04 1.22 1.27 3huz71 PRO 25 HA -0.02 0.14 0.42 -0.51 4.44 4.47 3huz71 PRO 25 HB2 -0.01 0.04 0.03 -0.04 2.28 2.30 3huz71 PRO 25 HB3 -0.01 0.08 0.15 -0.04 2.02 2.20 3huz71 PRO 25 HG2 -0.01 -0.09 0.12 -0.04 2.03 2.02 3huz71 PRO 25 HG3 -0.01 0.08 0.10 -0.04 2.03 2.17 3huz71 PRO 25 HD2 -0.01 0.05 0.25 -0.04 3.68 3.94 3huz71 PRO 25 HD3 -0.01 0.22 0.25 -0.04 3.65 4.07 3huz71 GLY 26 H -0.01 0.12 -0.20 -0.55 8.43 7.80 3huz71 GLY 26 HA2 -0.01 0.09 0.37 -0.51 4.01 3.95 3huz71 GLY 26 HA3 -0.01 0.05 0.24 -0.51 4.01 3.78 3huz71 GLY 27 H -0.02 0.24 -0.55 -0.55 8.43 7.55 3huz71 GLY 27 HA2 -0.02 0.01 0.59 -0.51 4.01 4.08 3huz71 GLY 27 HA3 -0.04 0.19 0.44 -0.51 4.01 4.09 3huz71 ARG 28 H -0.05 0.44 0.03 -0.55 8.46 8.34 3huz71 ARG 28 HA -0.08 -0.02 0.38 -0.75 4.34 3.87 3huz71 ARG 28 HB2 -0.03 0.09 0.13 -0.04 1.90 2.05 3huz71 ARG 28 HB3 -0.03 -0.08 0.08 -0.04 1.80 1.73 3huz71 ARG 28 HG2 -0.08 -0.03 0.11 -0.04 1.67 1.63 3huz71 ARG 28 HG3 -0.04 0.15 -0.09 -0.04 1.67 1.65 3huz71 ARG 28 HD2 -0.02 -0.10 0.04 -0.04 3.22 3.09 3huz71 ARG 28 HD3 -0.03 0.15 0.05 -0.04 3.22 3.35 3huz71 LYS 29 H -0.02 0.30 -0.57 -0.55 8.42 7.58 3huz71 LYS 29 HA -0.01 0.00 0.38 -0.75 4.32 3.95 3huz71 LYS 29 HB2 -0.01 0.01 0.04 -0.04 1.87 1.88 3huz71 LYS 29 HB3 -0.01 0.11 0.03 -0.04 1.79 1.88 3huz71 LYS 29 HG2 -0.00 0.01 -0.11 -0.04 1.46 1.32 3huz71 LYS 29 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.41 3huz71 LYS 29 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.59 3huz71 LYS 29 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.59 3huz71 LYS 29 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.93 3huz71 LYS 29 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 3huz71 VAL 30 H -0.02 0.48 -0.23 -0.55 8.24 7.92 3huz71 VAL 30 HA -0.01 -0.02 0.41 -0.75 4.13 3.76 3huz71 VAL 30 HB -0.02 0.10 0.26 -0.04 2.12 2.42 3huz71 VAL 30 HG13 -0.00 -0.03 -0.05 -0.04 0.97 0.85 3huz71 VAL 30 HG23 -0.01 0.09 0.23 -0.04 0.95 1.22 3huz71 LEU 31 H -0.03 0.44 -0.07 -0.55 8.37 8.17 3huz71 LEU 31 HA 0.03 0.07 0.53 -0.75 4.35 4.22 3huz71 LEU 31 HB2 -0.01 0.02 0.18 -0.04 1.64 1.79 3huz71 LEU 31 HB3 0.06 -0.06 0.05 -0.04 1.64 1.64 3huz71 LEU 31 HG -0.09 0.16 -0.00 -0.04 1.64 1.66 3huz71 LEU 31 HD13 -0.28 -0.00 -0.07 -0.04 0.93 0.54 3huz71 LEU 31 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.82 3huz71 LYS 32 H 0.00 0.62 0.08 -0.55 8.42 8.57 3huz71 LYS 32 HA 0.02 -0.06 0.32 -0.75 4.32 3.85 3huz71 LYS 32 HB2 0.00 0.06 0.16 -0.04 1.87 2.06 3huz71 LYS 32 HB3 0.00 0.03 0.14 -0.04 1.79 1.92 3huz71 LYS 32 HG2 0.01 -0.05 0.08 -0.04 1.46 1.46 3huz71 LYS 32 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.38 3huz71 LYS 32 HD2 0.00 -0.00 -0.10 -0.04 1.69 1.55 3huz71 LYS 32 HD3 0.01 0.05 -0.21 -0.04 1.68 1.48 3huz71 LYS 32 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 3huz71 LYS 32 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 3huz71 ARG 33 H 0.01 0.15 -1.32 -0.55 8.46 6.74 3huz71 ARG 33 HA 0.01 0.06 0.70 -0.75 4.34 4.36 3huz71 ARG 33 HB2 0.00 0.28 0.08 -0.04 1.90 2.22 3huz71 ARG 33 HB3 0.00 0.11 0.12 -0.04 1.80 2.00 3huz71 ARG 33 HG2 0.00 -0.04 -0.03 -0.04 1.67 1.56 3huz71 ARG 33 HG3 0.00 -0.06 0.01 -0.04 1.67 1.58 3huz71 ARG 33 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 3huz71 ARG 33 HD3 -0.00 -0.07 -0.03 -0.04 3.22 3.08 3huz71 ARG 34 H 0.02 0.50 0.29 -0.55 8.46 8.71 3huz71 ARG 34 HA 0.02 0.05 0.54 -0.75 4.34 4.19 3huz71 ARG 34 HB2 0.04 -0.05 0.18 -0.04 1.90 2.03 3huz71 ARG 34 HB3 0.03 -0.10 0.05 -0.04 1.80 1.74 3huz71 ARG 34 HG2 0.01 -0.08 0.11 -0.04 1.67 1.66 3huz71 ARG 34 HG3 0.02 0.42 0.25 -0.04 1.67 2.32 3huz71 ARG 34 HD2 0.01 -0.03 0.02 -0.04 3.22 3.17 3huz71 ARG 34 HD3 0.03 0.13 0.12 -0.04 3.22 3.46 3huz71 ARG 35 H 0.04 0.78 0.14 -0.55 8.46 8.86 3huz71 ARG 35 HA 0.06 0.02 0.34 -0.75 4.34 4.00 3huz71 ARG 35 HB2 0.05 0.03 -0.05 -0.04 1.90 1.89 3huz71 ARG 35 HB3 0.04 0.06 -0.09 -0.04 1.80 1.77 3huz71 ARG 35 HG2 0.04 0.01 -0.02 -0.04 1.67 1.65 3huz71 ARG 35 HG3 0.06 -0.03 0.01 -0.04 1.67 1.67 3huz71 ARG 35 HD2 0.04 0.03 -0.07 -0.04 3.22 3.18 3huz71 ARG 35 HD3 0.04 -0.02 -0.04 -0.04 3.22 3.16 3huz71 GLN 36 H 0.03 0.21 -0.73 -0.55 8.47 7.43 3huz71 GLN 36 HA 0.03 0.03 0.39 -0.75 4.36 4.05 3huz71 GLN 36 HB2 0.02 -0.04 0.09 -0.04 2.15 2.17 3huz71 GLN 36 HB3 0.02 0.16 0.09 -0.04 2.02 2.25 3huz71 GLN 36 HG2 0.01 0.02 0.06 -0.04 2.40 2.46 3huz71 GLN 36 HG3 0.02 -0.08 0.13 -0.04 2.39 2.42 3huz71 GLN 36 HE21 0.01 -0.06 0.03 -0.04 6.97 6.91 3huz71 GLN 36 HE22 0.01 -0.01 0.02 -0.04 7.69 7.68 3huz71 LYS 37 H 0.04 0.82 -0.51 -0.55 8.42 8.21 3huz71 LYS 37 HA 0.02 0.14 0.91 -0.75 4.32 4.63 3huz71 LYS 37 HB2 0.01 0.09 0.07 -0.04 1.87 2.01 3huz71 LYS 37 HB3 0.02 -0.00 0.15 -0.04 1.79 1.92 3huz71 LYS 37 HG2 0.01 -0.04 0.07 -0.04 1.46 1.46 3huz71 LYS 37 HG3 0.01 -0.02 0.11 -0.04 1.46 1.52 3huz71 LYS 37 HD2 -0.00 0.03 0.01 -0.04 1.69 1.68 3huz71 LYS 37 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 3huz71 LYS 37 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 3huz71 LYS 37 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 3huz71 GLY 38 H 0.06 0.39 -0.01 -0.55 8.43 8.33 3huz71 GLY 38 HA2 0.10 0.04 0.30 -0.51 4.01 3.94 3huz71 GLY 38 HA3 0.10 0.06 0.55 -0.51 4.01 4.21 3huz71 ARG 39 H 0.08 0.21 -0.12 -0.55 8.46 8.09 3huz71 ARG 39 HA 0.09 0.06 0.35 -0.75 4.34 4.09 3huz71 ARG 39 HB2 0.08 -0.01 -0.17 -0.04 1.90 1.75 3huz71 ARG 39 HB3 0.08 -0.13 -0.16 -0.04 1.80 1.55 3huz71 ARG 39 HG2 0.03 0.05 -0.07 -0.04 1.67 1.64 3huz71 ARG 39 HG3 0.02 0.03 -0.04 -0.04 1.67 1.64 3huz71 ARG 39 HD2 -0.02 -0.08 0.00 -0.04 3.22 3.08 3huz71 ARG 39 HD3 -0.03 0.04 -0.07 -0.04 3.22 3.12 3huz71 TRP 40 H 0.22 0.10 0.16 -0.55 7.97 7.91 3huz71 TRP 40 HA 0.00 0.17 0.60 -0.75 4.62 4.65 3huz71 TRP 40 HB2 0.00 -0.04 0.09 -0.04 3.23 3.25 3huz71 TRP 40 HB3 0.00 -0.01 0.07 -0.04 3.23 3.25 3huz71 TRP 40 HD1 0.00 0.17 -0.24 -0.04 7.22 7.12 3huz71 TRP 40 HE1 -0.00 0.04 0.01 -0.04 10.20 10.20 3huz71 TRP 40 HE3 0.00 -0.01 0.01 -0.04 7.59 7.54 3huz71 TRP 40 HZ2 -0.00 0.00 0.01 -0.04 7.44 7.41 3huz71 TRP 40 HZ3 -0.00 -0.02 0.00 -0.04 7.13 7.07 3huz71 TRP 40 HH2 -0.00 -0.02 0.00 -0.04 7.19 7.13 3huz71 ARG 41 H 0.16 0.03 -0.14 -0.55 8.46 7.96 3huz71 ARG 41 HA 0.11 0.17 0.91 -0.75 4.34 4.77 3huz71 ARG 41 HB2 0.07 -0.06 0.06 -0.04 1.90 1.93 3huz71 ARG 41 HB3 0.07 0.22 -0.01 -0.04 1.80 2.04 3huz71 ARG 41 HG2 0.10 0.07 -0.03 -0.04 1.67 1.77 3huz71 ARG 41 HG3 0.17 -0.08 -0.37 -0.04 1.67 1.35 3huz71 ARG 41 HD2 0.06 -0.03 -0.05 -0.04 3.22 3.16 3huz71 ARG 41 HD3 0.07 0.02 -0.05 -0.04 3.22 3.22 3huz71 LEU 42 H 0.09 0.21 -0.04 -0.55 8.37 8.08 3huz71 LEU 42 HA 0.08 0.03 0.30 -0.75 4.35 4.01 3huz71 LEU 42 HB2 0.14 -0.01 0.04 -0.04 1.64 1.77 3huz71 LEU 42 HB3 0.14 -0.01 0.02 -0.04 1.64 1.74 3huz71 LEU 42 HG 0.09 0.07 -0.05 -0.04 1.64 1.70 3huz71 LEU 42 HD13 0.12 -0.00 -0.02 -0.04 0.93 0.99 3huz71 LEU 42 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.88 3huz71 THR 43 H 0.10 0.09 -0.26 -0.55 8.28 7.66 3huz71 THR 43 HA 0.08 0.25 0.82 -0.75 4.39 4.77 3huz71 THR 43 HB 0.22 -0.07 -0.17 -0.04 4.32 4.26 3huz71 THR 43 HG23 0.12 0.02 -0.07 -0.04 1.22 1.25 3huz71 PRO 44 HA 0.03 0.03 0.34 -0.51 4.44 4.32 3huz71 PRO 44 HB2 0.13 0.00 -0.13 -0.04 2.28 2.24 3huz71 PRO 44 HB3 0.08 -0.01 0.05 -0.04 2.02 2.10 3huz71 PRO 44 HG2 0.13 -0.00 0.04 -0.04 2.03 2.16 3huz71 PRO 44 HG3 -0.08 0.03 0.06 -0.04 2.03 2.00 3huz71 PRO 44 HD2 0.11 0.23 0.05 -0.04 3.68 4.03 3huz71 PRO 44 HD3 0.04 0.18 0.15 -0.04 3.65 3.98 3huz71 ALA 45 H 0.06 0.12 0.13 -0.55 8.40 8.16 3huz71 ALA 45 HA 0.06 0.21 0.96 -0.75 4.34 4.82 3huz71 ALA 45 HB3 0.05 0.00 0.05 -0.04 1.41 1.48 3huz71 VAL 46 H 0.06 0.37 0.19 -0.55 8.24 8.32 3huz71 VAL 46 HA 0.08 0.10 0.57 -0.75 4.13 4.12 3huz71 VAL 46 HB 0.07 -0.00 -0.15 -0.04 2.12 2.00 3huz71 VAL 46 HG13 0.05 0.05 0.04 -0.04 0.97 1.07 3huz71 VAL 46 HG23 0.12 -0.03 -0.34 -0.04 0.95 0.66 3huz71 ARG 47 H 0.04 0.15 0.15 -0.55 8.46 8.25 3huz71 ARG 47 HA 0.03 0.21 0.99 -0.75 4.34 4.81 3huz71 ARG 47 HB2 0.02 0.08 0.09 -0.04 1.90 2.04 3huz71 ARG 47 HB3 0.03 -0.01 -0.09 -0.04 1.80 1.68 3huz71 ARG 47 HG2 0.03 -0.03 -0.04 -0.04 1.67 1.59 3huz71 ARG 47 HG3 0.03 -0.08 0.03 -0.04 1.67 1.60 3huz71 ARG 47 HD2 0.02 -0.07 -0.07 -0.04 3.22 3.06 3huz71 ARG 47 HD3 0.02 0.21 -0.24 -0.04 3.22 3.17 3huz71 LYS 48 H 0.02 0.11 0.05 -0.55 8.42 8.05 3huz71 LYS 48 HA 0.01 0.08 0.67 -0.75 4.32 4.33 3huz71 LYS 48 HB2 0.01 0.03 0.05 -0.04 1.87 1.92 3huz71 LYS 48 HB3 0.01 -0.03 0.03 -0.04 1.79 1.77 3huz71 LYS 48 HG2 0.02 -0.06 -0.18 -0.04 1.46 1.20 3huz71 LYS 48 HG3 0.02 -0.02 -0.08 -0.04 1.46 1.33 3huz71 LYS 48 HD2 0.02 -0.02 -0.13 -0.04 1.69 1.52 3huz71 LYS 48 HD3 0.02 0.27 -0.84 -0.04 1.68 1.09 3huz71 LYS 48 HE2 0.04 0.01 -0.32 -0.04 2.99 2.67 3huz71 LYS 48 HE3 0.03 -0.03 -0.13 -0.04 2.99 2.82