============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 63 1.040 72.018 -5.474 -3.424 -99.200 -91.000 TRP6 63 1.020 71.059 -3.717 -4.744 -99.200 -91.000 HIS 67 0.900 85.530 -11.153 4.479 -99.200 -91.000 HIS 70 0.900 92.264 -8.070 -3.692 -99.200 -91.000 TYR 75 0.840 79.879 -6.873 -12.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ju4A44 MET 1 HA 0.00 -0.00 0.18 -0.75 4.52 3.95 2ju4A44 MET 1 HB2 0.00 -0.07 0.05 -0.04 2.15 2.09 2ju4A44 MET 1 HB3 0.00 0.02 -0.02 -0.04 2.03 1.99 2ju4A44 MET 1 HG2 0.00 0.01 0.01 -0.04 2.63 2.62 2ju4A44 MET 1 HG3 0.00 0.01 0.04 -0.04 2.56 2.57 2ju4A44 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 2ju4A44 ASN 2 H 0.00 0.10 0.09 -0.55 8.53 8.18 2ju4A44 ASN 2 HA 0.00 0.09 0.61 -0.75 4.76 4.71 2ju4A44 ASN 2 HB2 0.00 -0.07 0.09 -0.04 2.88 2.87 2ju4A44 ASN 2 HB3 0.00 0.09 0.02 -0.04 2.79 2.86 2ju4A44 ASN 2 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 2ju4A44 ASN 2 HD22 0.01 -0.05 -0.02 -0.04 7.74 7.63 2ju4A44 LEU 3 H 0.00 -0.03 -0.06 -0.55 8.37 7.73 2ju4A44 LEU 3 HA 0.00 -0.07 0.28 -0.75 4.35 3.81 2ju4A44 LEU 3 HB2 0.00 0.20 -0.50 -0.04 1.64 1.31 2ju4A44 LEU 3 HB3 0.00 -0.07 0.09 -0.04 1.64 1.62 2ju4A44 LEU 3 HG 0.00 -0.07 0.01 -0.04 1.64 1.54 2ju4A44 LEU 3 HD13 0.00 0.02 -0.27 -0.04 0.93 0.65 2ju4A44 LEU 3 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.78 2ju4A44 GLU 4 H 0.00 -0.02 0.11 -0.55 8.60 8.14 2ju4A44 GLU 4 HA 0.00 0.00 0.35 -0.75 4.29 3.89 2ju4A44 GLU 4 HB2 0.00 -0.06 0.10 -0.04 2.09 2.08 2ju4A44 GLU 4 HB3 0.00 0.11 0.03 -0.04 1.99 2.10 2ju4A44 GLU 4 HG2 0.00 -0.08 0.07 -0.04 2.34 2.29 2ju4A44 GLU 4 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 2ju4A44 PRO 5 HA 0.01 0.13 0.40 -0.51 4.44 4.47 2ju4A44 PRO 5 HB2 0.01 0.11 -0.03 -0.04 2.28 2.33 2ju4A44 PRO 5 HB3 0.01 -0.01 0.12 -0.04 2.02 2.09 2ju4A44 PRO 5 HG2 0.00 -0.01 0.04 -0.04 2.03 2.03 2ju4A44 PRO 5 HG3 0.01 -0.01 0.07 -0.04 2.03 2.06 2ju4A44 PRO 5 HD2 0.00 -0.00 0.21 -0.04 3.68 3.85 2ju4A44 PRO 5 HD3 0.00 0.12 0.17 -0.04 3.65 3.91 2ju4A44 PRO 6 HA 0.00 0.01 0.43 -0.51 4.44 4.37 2ju4A44 PRO 6 HB2 0.00 0.07 -0.05 -0.04 2.28 2.26 2ju4A44 PRO 6 HB3 0.00 0.00 0.08 -0.04 2.02 2.06 2ju4A44 PRO 6 HG2 0.01 0.04 0.03 -0.04 2.03 2.07 2ju4A44 PRO 6 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 2ju4A44 PRO 6 HD2 0.01 0.05 0.21 -0.04 3.68 3.90 2ju4A44 PRO 6 HD3 0.01 0.21 0.20 -0.04 3.65 4.03 2ju4A44 LYS 7 H 0.00 0.02 0.08 -0.55 8.42 7.97 2ju4A44 LYS 7 HA 0.00 0.24 0.64 -0.75 4.32 4.45 2ju4A44 LYS 7 HB2 0.00 0.05 0.07 -0.04 1.87 1.95 2ju4A44 LYS 7 HB3 0.00 -0.04 0.10 -0.04 1.79 1.81 2ju4A44 LYS 7 HG2 0.00 -0.01 0.08 -0.04 1.46 1.49 2ju4A44 LYS 7 HG3 0.00 -0.01 0.17 -0.04 1.46 1.58 2ju4A44 LYS 7 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 2ju4A44 LYS 7 HD3 0.00 0.11 -0.08 -0.04 1.68 1.68 2ju4A44 LYS 7 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 2ju4A44 LYS 7 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 2ju4A44 ALA 8 H 0.00 0.08 0.11 -0.55 8.40 8.04 2ju4A44 ALA 8 HA 0.00 0.01 0.35 -0.75 4.34 3.95 2ju4A44 ALA 8 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 2ju4A44 GLU 9 H 0.00 0.02 0.20 -0.55 8.60 8.27 2ju4A44 GLU 9 HA 0.01 0.19 0.24 -0.75 4.29 3.97 2ju4A44 GLU 9 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 2ju4A44 GLU 9 HB3 0.01 0.21 0.07 -0.04 1.99 2.24 2ju4A44 GLU 9 HG2 0.00 -0.10 -0.45 -0.04 2.34 1.75 2ju4A44 GLU 9 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.28 2ju4A44 ARG 11 H 0.00 0.18 0.06 -0.55 8.46 8.14 2ju4A44 ARG 11 HA -0.00 -0.13 0.29 -0.75 4.34 3.75 2ju4A44 ARG 11 HB2 0.00 -0.01 -0.06 -0.04 1.90 1.80 2ju4A44 ARG 11 HB3 0.00 0.06 0.01 -0.04 1.80 1.83 2ju4A44 ARG 11 HG2 0.00 -0.03 -0.08 -0.04 1.67 1.52 2ju4A44 ARG 11 HG3 0.00 -0.04 -0.01 -0.04 1.67 1.58 2ju4A44 ARG 11 HD2 0.00 0.04 -0.01 -0.04 3.22 3.21 2ju4A44 ARG 11 HD3 0.00 -0.01 -0.09 -0.04 3.22 3.09 2ju4A44 SER 12 H -0.00 0.12 -0.01 -0.55 8.46 8.02 2ju4A44 SER 12 HA -0.00 0.06 0.38 -0.75 4.49 4.17 2ju4A44 SER 12 HB2 -0.01 -0.12 0.10 -0.04 3.95 3.88 2ju4A44 SER 12 HB3 -0.00 0.23 0.27 -0.04 3.93 4.38 2ju4A44 ALA 13 H -0.01 0.19 -0.05 -0.55 8.40 7.98 2ju4A44 ALA 13 HA -0.01 0.11 0.48 -0.75 4.34 4.16 2ju4A44 ALA 13 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 2ju4A44 THR 14 H -0.02 -0.07 0.18 -0.55 8.28 7.82 2ju4A44 THR 14 HA -0.03 0.15 0.70 -0.75 4.39 4.46 2ju4A44 THR 14 HB -0.03 0.08 0.06 -0.04 4.32 4.39 2ju4A44 THR 14 HG23 -0.02 -0.01 -0.15 -0.04 1.22 1.00 2ju4A44 ARG 15 H -0.02 -0.14 0.17 -0.55 8.46 7.92 2ju4A44 ARG 15 HA -0.01 0.00 0.38 -0.75 4.34 3.95 2ju4A44 ARG 15 HB2 -0.02 -0.04 -0.08 -0.04 1.90 1.73 2ju4A44 ARG 15 HB3 -0.03 0.24 -0.16 -0.04 1.80 1.80 2ju4A44 ARG 15 HG2 -0.02 0.04 -0.27 -0.04 1.67 1.38 2ju4A44 ARG 15 HG3 -0.01 -0.09 0.08 -0.04 1.67 1.61 2ju4A44 ARG 15 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.14 2ju4A44 ARG 15 HD3 -0.02 0.02 -0.07 -0.04 3.22 3.10 2ju4A44 VAL 16 H -0.01 0.11 0.06 -0.55 8.24 7.85 2ju4A44 VAL 16 HA -0.02 0.18 0.66 -0.75 4.13 4.20 2ju4A44 VAL 16 HB -0.01 0.00 0.22 -0.04 2.12 2.29 2ju4A44 VAL 16 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 2ju4A44 VAL 16 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.86 2ju4A44 MET 17 H -0.04 0.40 -0.11 -0.55 8.47 8.18 2ju4A44 MET 17 HA -0.03 0.04 0.55 -0.75 4.52 4.33 2ju4A44 MET 17 HB2 -0.07 0.01 0.05 -0.04 2.15 2.09 2ju4A44 MET 17 HB3 -0.06 0.02 0.18 -0.04 2.03 2.13 2ju4A44 MET 17 HG2 -0.06 -0.01 -0.19 -0.04 2.63 2.32 2ju4A44 MET 17 HG3 -0.06 -0.01 -0.03 -0.04 2.56 2.43 2ju4A44 MET 17 HE3 -0.16 -0.00 -0.03 -0.04 2.10 1.87 2ju4A44 GLY 18 H -0.02 0.23 0.23 -0.55 8.43 8.32 2ju4A44 GLY 18 HA2 -0.02 0.03 0.26 -0.51 4.01 3.76 2ju4A44 GLY 18 HA3 -0.02 0.16 0.86 -0.51 4.01 4.50 2ju4A44 GLY 19 H -0.01 0.10 0.10 -0.55 8.43 8.07 2ju4A44 GLY 19 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 2ju4A44 GLY 19 HA3 -0.01 0.08 0.41 -0.51 4.01 3.98 2ju4A44 PRO 20 HA -0.00 0.02 0.20 -0.51 4.44 4.15 2ju4A44 PRO 20 HB2 -0.00 0.05 0.12 -0.04 2.28 2.41 2ju4A44 PRO 20 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 2ju4A44 PRO 20 HG2 -0.00 0.03 0.12 -0.04 2.03 2.14 2ju4A44 PRO 20 HG3 -0.00 -0.02 0.10 -0.04 2.03 2.07 2ju4A44 PRO 20 HD2 -0.01 0.35 0.31 -0.04 3.68 4.30 2ju4A44 PRO 20 HD3 -0.01 0.01 0.20 -0.04 3.65 3.81 2ju4A44 THR 22 H 0.01 0.18 0.11 -0.55 8.28 8.03 2ju4A44 THR 22 HA 0.00 -0.05 0.17 -0.75 4.39 3.75 2ju4A44 THR 22 HB 0.00 -0.02 -0.15 -0.04 4.32 4.12 2ju4A44 THR 22 HG23 0.00 0.01 -0.27 -0.04 1.22 0.92 2ju4A44 PRO 23 HA 0.01 0.07 0.45 -0.51 4.44 4.46 2ju4A44 PRO 23 HB2 -0.01 0.01 0.21 -0.04 2.28 2.45 2ju4A44 PRO 23 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 2ju4A44 PRO 23 HG2 -0.01 0.03 0.11 -0.04 2.03 2.12 2ju4A44 PRO 23 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 2ju4A44 PRO 23 HD2 -0.00 0.11 0.10 -0.04 3.68 3.84 2ju4A44 PRO 23 HD3 -0.01 0.10 0.13 -0.04 3.65 3.84 2ju4A44 ARG 24 H 0.02 0.60 0.34 -0.55 8.46 8.86 2ju4A44 ARG 24 HA 0.02 -0.01 0.34 -0.75 4.34 3.94 2ju4A44 ARG 24 HB2 0.01 -0.07 -0.67 -0.04 1.90 1.14 2ju4A44 ARG 24 HB3 0.01 0.05 -0.13 -0.04 1.80 1.70 2ju4A44 ARG 24 HG2 0.02 -0.08 0.13 -0.04 1.67 1.70 2ju4A44 ARG 24 HG3 0.02 0.14 0.31 -0.04 1.67 2.10 2ju4A44 ARG 24 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.13 2ju4A44 ARG 24 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2ju4A44 LYS 25 H 0.02 0.14 0.13 -0.55 8.42 8.16 2ju4A44 LYS 25 HA 0.02 0.15 0.92 -0.75 4.32 4.65 2ju4A44 LYS 25 HB2 0.02 -0.02 0.01 -0.04 1.87 1.83 2ju4A44 LYS 25 HB3 0.01 0.14 -0.04 -0.04 1.79 1.87 2ju4A44 LYS 25 HG2 0.02 -0.14 -0.20 -0.04 1.46 1.11 2ju4A44 LYS 25 HG3 0.02 -0.01 -0.06 -0.04 1.46 1.37 2ju4A44 LYS 25 HD2 0.02 0.04 -0.00 -0.04 1.69 1.71 2ju4A44 LYS 25 HD3 0.03 0.13 -0.18 -0.04 1.68 1.61 2ju4A44 LYS 25 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 2ju4A44 LYS 25 HE3 0.03 -0.04 -0.09 -0.04 2.99 2.85 2ju4A44 GLY 26 H 0.01 0.12 0.12 -0.55 8.43 8.13 2ju4A44 GLY 26 HA2 0.01 0.10 0.70 -0.51 4.01 4.31 2ju4A44 GLY 26 HA3 0.01 -0.02 0.35 -0.51 4.01 3.84 2ju4A44 PRO 27 HA 0.01 0.05 0.44 -0.51 4.44 4.43 2ju4A44 PRO 27 HB2 0.01 0.08 0.04 -0.04 2.28 2.36 2ju4A44 PRO 27 HB3 0.01 -0.03 0.12 -0.04 2.02 2.07 2ju4A44 PRO 27 HG2 0.01 0.10 0.06 -0.04 2.03 2.16 2ju4A44 PRO 27 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 2ju4A44 PRO 27 HD2 0.01 -0.09 0.26 -0.04 3.68 3.82 2ju4A44 PRO 27 HD3 0.01 0.11 0.20 -0.04 3.65 3.93 2ju4A44 PRO 28 HA 0.01 0.04 0.30 -0.51 4.44 4.27 2ju4A44 PRO 28 HB2 0.00 0.00 -0.04 -0.04 2.28 2.21 2ju4A44 PRO 28 HB3 0.00 -0.02 0.12 -0.04 2.02 2.09 2ju4A44 PRO 28 HG2 0.00 0.02 0.07 -0.04 2.03 2.09 2ju4A44 PRO 28 HG3 0.00 0.05 0.10 -0.04 2.03 2.15 2ju4A44 PRO 28 HD2 0.00 0.08 0.19 -0.04 3.68 3.92 2ju4A44 PRO 28 HD3 0.00 0.16 0.21 -0.04 3.65 3.98 2ju4A44 LYS 29 H 0.00 0.08 0.08 -0.55 8.42 8.03 2ju4A44 LYS 29 HA 0.01 0.20 0.37 -0.75 4.32 4.13 2ju4A44 LYS 29 HB2 0.00 0.01 0.07 -0.04 1.87 1.92 2ju4A44 LYS 29 HB3 0.00 -0.04 0.08 -0.04 1.79 1.80 2ju4A44 LYS 29 HG2 0.00 0.02 -0.02 -0.04 1.46 1.41 2ju4A44 LYS 29 HG3 0.00 0.03 0.00 -0.04 1.46 1.45 2ju4A44 LYS 29 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.62 2ju4A44 LYS 29 HD3 -0.00 -0.02 -0.08 -0.04 1.68 1.53 2ju4A44 LYS 29 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.89 2ju4A44 LYS 29 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 2ju4A44 LYS 31 H -0.00 -0.16 0.14 -0.55 8.42 7.83 2ju4A44 LYS 31 HA -0.01 0.01 0.34 -0.75 4.32 3.91 2ju4A44 LYS 31 HB2 -0.01 -0.01 -0.14 -0.04 1.87 1.67 2ju4A44 LYS 31 HB3 -0.01 0.05 -0.30 -0.04 1.79 1.50 2ju4A44 LYS 31 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.25 2ju4A44 LYS 31 HG3 -0.00 -0.11 -0.08 -0.04 1.46 1.23 2ju4A44 LYS 31 HD2 -0.00 -0.10 -0.11 -0.04 1.69 1.43 2ju4A44 LYS 31 HD3 -0.01 0.07 -0.49 -0.04 1.68 1.21 2ju4A44 LYS 31 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.84 2ju4A44 LYS 31 HE3 -0.00 -0.06 -0.05 -0.04 2.99 2.84 2ju4A44 GLN 32 H -0.00 -0.18 0.11 -0.55 8.47 7.86 2ju4A44 GLN 32 HA -0.00 -0.01 0.38 -0.75 4.36 3.97 2ju4A44 GLN 32 HB2 -0.00 0.12 -0.08 -0.04 2.15 2.14 2ju4A44 GLN 32 HB3 -0.00 0.00 0.15 -0.04 2.02 2.12 2ju4A44 GLN 32 HG2 -0.00 0.01 0.06 -0.04 2.40 2.43 2ju4A44 GLN 32 HG3 -0.00 -0.06 0.03 -0.04 2.39 2.31 2ju4A44 GLN 32 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 2ju4A44 GLN 32 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62 2ju4A44 ARG 33 H -0.01 0.14 0.32 -0.55 8.46 8.37 2ju4A44 ARG 33 HA -0.01 0.17 0.69 -0.75 4.34 4.44 2ju4A44 ARG 33 HB2 -0.01 -0.18 0.07 -0.04 1.90 1.74 2ju4A44 ARG 33 HB3 -0.01 0.11 0.02 -0.04 1.80 1.88 2ju4A44 ARG 33 HG2 -0.01 0.04 -0.07 -0.04 1.67 1.59 2ju4A44 ARG 33 HG3 -0.00 -0.09 -0.23 -0.04 1.67 1.30 2ju4A44 ARG 33 HD2 -0.01 0.05 0.09 -0.04 3.22 3.32 2ju4A44 ARG 33 HD3 -0.01 -0.14 -0.14 -0.04 3.22 2.89 2ju4A44 GLN 34 H -0.01 0.10 0.08 -0.55 8.47 8.09 2ju4A44 GLN 34 HA -0.01 0.27 0.87 -0.75 4.36 4.74 2ju4A44 GLN 34 HB2 -0.01 -0.05 0.16 -0.04 2.15 2.21 2ju4A44 GLN 34 HB3 -0.01 0.04 0.17 -0.04 2.02 2.18 2ju4A44 GLN 34 HG2 -0.01 0.11 -0.05 -0.04 2.40 2.41 2ju4A44 GLN 34 HG3 -0.01 -0.02 -0.44 -0.04 2.39 1.87 2ju4A44 GLN 34 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.92 2ju4A44 GLN 34 HE22 -0.02 0.00 -0.02 -0.04 7.69 7.61 2ju4A44 THR 35 H -0.01 0.22 -0.09 -0.55 8.28 7.86 2ju4A44 THR 35 HA -0.01 0.06 0.30 -0.75 4.39 3.98 2ju4A44 THR 35 HB -0.01 0.10 0.05 -0.04 4.32 4.42 2ju4A44 THR 35 HG23 -0.01 0.01 0.07 -0.04 1.22 1.25 2ju4A44 ARG 36 H -0.01 -0.21 -1.18 -0.55 8.46 6.50 2ju4A44 ARG 36 HA -0.01 -0.01 0.23 -0.75 4.34 3.80 2ju4A44 ARG 36 HB2 -0.01 0.19 -0.03 -0.04 1.90 2.01 2ju4A44 ARG 36 HB3 -0.01 0.01 0.14 -0.04 1.80 1.90 2ju4A44 ARG 36 HG2 -0.01 -0.04 -0.04 -0.04 1.67 1.55 2ju4A44 ARG 36 HG3 -0.01 -0.12 -0.39 -0.04 1.67 1.11 2ju4A44 ARG 36 HD2 -0.01 0.05 -0.07 -0.04 3.22 3.16 2ju4A44 ARG 36 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 2ju4A44 GLN 37 H -0.01 0.33 -0.38 -0.55 8.47 7.87 2ju4A44 GLN 37 HA -0.01 0.18 0.43 -0.75 4.36 4.21 2ju4A44 GLN 37 HB2 -0.01 0.03 0.01 -0.04 2.15 2.14 2ju4A44 GLN 37 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 2ju4A44 GLN 37 HG2 -0.01 0.02 0.07 -0.04 2.40 2.44 2ju4A44 GLN 37 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 2ju4A44 GLN 37 HE21 -0.01 0.00 0.04 -0.04 6.97 6.96 2ju4A44 GLN 37 HE22 -0.01 -0.02 0.04 -0.04 7.69 7.66 2ju4A44 LYS 39 H -0.02 0.11 0.03 -0.55 8.42 7.98 2ju4A44 LYS 39 HA -0.02 -0.02 0.09 -0.75 4.32 3.62 2ju4A44 LYS 39 HB2 -0.01 0.00 0.14 -0.04 1.87 1.96 2ju4A44 LYS 39 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 2ju4A44 LYS 39 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 2ju4A44 LYS 39 HG3 -0.01 0.04 -0.09 -0.04 1.46 1.36 2ju4A44 LYS 39 HD2 -0.01 0.00 0.01 -0.04 1.69 1.66 2ju4A44 LYS 39 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 2ju4A44 LYS 39 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.94 2ju4A44 LYS 39 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.91 2ju4A44 SER 40 H -0.01 0.13 -0.10 -0.55 8.46 7.92 2ju4A44 SER 40 HA -0.01 0.10 0.52 -0.75 4.49 4.34 2ju4A44 SER 40 HB2 -0.01 -0.00 -0.02 -0.04 3.95 3.88 2ju4A44 SER 40 HB3 -0.01 -0.07 0.13 -0.04 3.93 3.94 2ju4A44 LYS 41 H -0.01 0.14 0.10 -0.55 8.42 8.09 2ju4A44 LYS 41 HA -0.01 0.19 0.69 -0.75 4.32 4.43 2ju4A44 LYS 41 HB2 -0.01 0.13 -0.02 -0.04 1.87 1.93 2ju4A44 LYS 41 HB3 -0.01 0.02 0.03 -0.04 1.79 1.79 2ju4A44 LYS 41 HG2 -0.01 0.01 -0.09 -0.04 1.46 1.34 2ju4A44 LYS 41 HG3 -0.01 -0.16 -0.35 -0.04 1.46 0.90 2ju4A44 LYS 41 HD2 -0.01 -0.09 0.11 -0.04 1.69 1.66 2ju4A44 LYS 41 HD3 -0.01 0.11 -0.10 -0.04 1.68 1.64 2ju4A44 LYS 41 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.92 2ju4A44 LYS 41 HE3 -0.01 -0.05 -0.00 -0.04 2.99 2.88 2ju4A44 PRO 42 HA -0.02 0.05 0.43 -0.51 4.44 4.40 2ju4A44 PRO 42 HB2 -0.01 0.14 0.01 -0.04 2.28 2.38 2ju4A44 PRO 42 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 2ju4A44 PRO 42 HG2 -0.01 0.04 0.02 -0.04 2.03 2.04 2ju4A44 PRO 42 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 2ju4A44 PRO 42 HD2 -0.01 0.09 0.20 -0.04 3.68 3.91 2ju4A44 PRO 42 HD3 -0.01 0.15 0.14 -0.04 3.65 3.89 2ju4A44 PRO 43 HA -0.02 0.09 0.49 -0.51 4.44 4.49 2ju4A44 PRO 43 HB2 -0.03 -0.04 0.02 -0.04 2.28 2.19 2ju4A44 PRO 43 HB3 -0.03 0.04 0.12 -0.04 2.02 2.11 2ju4A44 PRO 43 HG2 -0.03 0.03 0.07 -0.04 2.03 2.06 2ju4A44 PRO 43 HG3 -0.04 0.05 0.08 -0.04 2.03 2.09 2ju4A44 PRO 43 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 2ju4A44 PRO 43 HD3 -0.03 0.14 0.22 -0.04 3.65 3.94 2ju4A44 LYS 44 H -0.01 0.11 0.19 -0.55 8.42 8.16 2ju4A44 LYS 44 HA -0.01 0.19 0.87 -0.75 4.32 4.61 2ju4A44 LYS 44 HB2 -0.01 0.02 -0.04 -0.04 1.87 1.80 2ju4A44 LYS 44 HB3 -0.01 0.05 0.06 -0.04 1.79 1.85 2ju4A44 LYS 44 HG2 -0.00 0.01 0.22 -0.04 1.46 1.65 2ju4A44 LYS 44 HG3 -0.00 -0.00 0.07 -0.04 1.46 1.49 2ju4A44 LYS 44 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 2ju4A44 LYS 44 HD3 -0.00 0.00 0.06 -0.04 1.68 1.70 2ju4A44 LYS 44 HE2 -0.00 -0.01 0.05 -0.04 2.99 2.98 2ju4A44 LYS 44 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 2ju4A44 LYS 45 H -0.02 -0.09 0.04 -0.55 8.42 7.80 2ju4A44 LYS 45 HA -0.01 -0.01 0.34 -0.75 4.32 3.88 2ju4A44 LYS 45 HB2 -0.01 -0.03 -0.29 -0.04 1.87 1.49 2ju4A44 LYS 45 HB3 0.00 0.17 0.08 -0.04 1.79 2.01 2ju4A44 LYS 45 HG2 0.01 -0.06 0.05 -0.04 1.46 1.42 2ju4A44 LYS 45 HG3 -0.01 0.03 0.05 -0.04 1.46 1.49 2ju4A44 LYS 45 HD2 0.01 0.00 -0.04 -0.04 1.69 1.63 2ju4A44 LYS 45 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 2ju4A44 LYS 45 HE2 0.05 0.04 0.00 -0.04 2.99 3.05 2ju4A44 LYS 45 HE3 0.09 -0.03 -0.01 -0.04 2.99 2.99 2ju4A44 GLY 46 H 0.00 0.12 0.04 -0.55 8.43 8.04 2ju4A44 GLY 46 HA2 0.01 -0.01 0.36 -0.51 4.01 3.85 2ju4A44 GLY 46 HA3 0.00 0.19 0.80 -0.51 4.01 4.50 2ju4A44 VAL 47 H -0.00 0.29 -0.01 -0.55 8.24 7.97 2ju4A44 VAL 47 HA -0.00 0.03 0.63 -0.75 4.13 4.04 2ju4A44 VAL 47 HB -0.00 0.06 -0.04 -0.04 2.12 2.10 2ju4A44 VAL 47 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.90 2ju4A44 VAL 47 HG23 -0.00 0.01 0.08 -0.04 0.95 1.00 2ju4A44 GLN 48 H -0.00 0.07 0.08 -0.55 8.47 8.07 2ju4A44 GLN 48 HA -0.01 0.20 0.71 -0.75 4.36 4.50 2ju4A44 GLN 48 HB2 -0.01 0.11 0.07 -0.04 2.15 2.28 2ju4A44 GLN 48 HB3 -0.00 -0.15 0.26 -0.04 2.02 2.08 2ju4A44 GLN 48 HG2 -0.01 0.02 0.09 -0.04 2.40 2.46 2ju4A44 GLN 48 HG3 -0.01 0.04 0.08 -0.04 2.39 2.45 2ju4A44 GLN 48 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 2ju4A44 GLN 48 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.65 2ju4A44 GLY 49 H -0.01 0.07 0.13 -0.55 8.43 8.08 2ju4A44 GLY 49 HA2 -0.01 0.16 0.33 -0.51 4.01 3.99 2ju4A44 GLY 49 HA3 -0.01 0.11 0.21 -0.51 4.01 3.82 2ju4A44 GLY 51 H -0.00 0.14 0.10 -0.55 8.43 8.12 2ju4A44 GLY 51 HA2 0.00 0.01 0.17 -0.51 4.01 3.68 2ju4A44 GLY 51 HA3 -0.00 0.02 0.12 -0.51 4.01 3.64 2ju4A44 ASP 52 H 0.00 0.06 0.14 -0.55 8.40 8.06 2ju4A44 ASP 52 HA 0.00 -0.06 0.41 -0.75 4.63 4.24 2ju4A44 ASP 52 HB2 0.00 -0.05 -0.00 -0.04 2.71 2.63 2ju4A44 ASP 52 HB3 0.00 0.20 0.03 -0.04 2.70 2.89 2ju4A44 ASP 53 H -0.00 -0.21 0.11 -0.55 8.40 7.76 2ju4A44 ASP 53 HA -0.00 0.21 0.71 -0.75 4.63 4.79 2ju4A44 ASP 53 HB2 -0.00 0.13 -0.30 -0.04 2.71 2.50 2ju4A44 ASP 53 HB3 -0.00 -0.03 -0.05 -0.04 2.70 2.58 2ju4A44 ILE 54 H -0.00 -0.19 0.18 -0.55 8.25 7.69 2ju4A44 ILE 54 HA -0.00 0.15 0.41 -0.75 4.18 3.98 2ju4A44 ILE 54 HB -0.01 0.06 0.18 -0.04 1.89 2.08 2ju4A44 ILE 54 HG12 -0.01 -0.09 -0.08 -0.04 1.49 1.28 2ju4A44 ILE 54 HG13 -0.01 0.11 0.08 -0.04 1.21 1.35 2ju4A44 ILE 54 HG23 -0.00 -0.08 0.08 -0.04 0.93 0.88 2ju4A44 ILE 54 HD13 -0.01 -0.00 0.02 -0.04 0.88 0.85 2ju4A44 PRO 55 HA -0.00 0.14 0.32 -0.51 4.44 4.39 2ju4A44 PRO 55 HB2 -0.00 0.03 0.13 -0.04 2.28 2.40 2ju4A44 PRO 55 HB3 -0.00 0.04 0.14 -0.04 2.02 2.16 2ju4A44 PRO 55 HG2 -0.00 0.01 0.00 -0.04 2.03 1.99 2ju4A44 PRO 55 HG3 -0.00 0.04 0.08 -0.04 2.03 2.10 2ju4A44 PRO 55 HD2 -0.00 0.03 0.21 -0.04 3.68 3.87 2ju4A44 PRO 55 HD3 -0.00 0.20 0.20 -0.04 3.65 4.00 2ju4A44 GLY 56 H -0.00 -0.01 -1.25 -0.55 8.43 6.62 2ju4A44 GLY 56 HA2 -0.00 0.11 0.36 -0.51 4.01 3.98 2ju4A44 GLY 56 HA3 -0.00 -0.10 0.22 -0.51 4.01 3.62 2ju4A44 MET 57 H 0.00 0.07 -0.02 -0.55 8.47 7.97 2ju4A44 MET 57 HA 0.00 -0.18 0.30 -0.75 4.52 3.89 2ju4A44 MET 57 HB2 0.00 0.04 0.05 -0.04 2.15 2.21 2ju4A44 MET 57 HB3 0.00 -0.01 -0.00 -0.04 2.03 1.98 2ju4A44 MET 57 HG2 0.00 0.02 -0.17 -0.04 2.63 2.44 2ju4A44 MET 57 HG3 0.00 -0.10 -0.62 -0.04 2.56 1.80 2ju4A44 MET 57 HE3 0.00 -0.03 0.02 -0.04 2.10 2.05 2ju4A44 GLU 58 H 0.01 -0.26 -0.07 -0.55 8.60 7.74 2ju4A44 GLU 58 HA 0.01 0.25 0.80 -0.75 4.29 4.59 2ju4A44 GLU 58 HB2 0.00 0.31 -0.19 -0.04 2.09 2.18 2ju4A44 GLU 58 HB3 0.01 -0.25 0.04 -0.04 1.99 1.74 2ju4A44 GLU 58 HG2 0.01 -0.03 -0.16 -0.04 2.34 2.11 2ju4A44 GLU 58 HG3 0.01 0.07 0.06 -0.04 2.34 2.44 2ju4A44 GLY 59 H 0.01 0.07 0.06 -0.55 8.43 8.03 2ju4A44 GLY 59 HA2 0.01 0.18 0.50 -0.51 4.01 4.19 2ju4A44 GLY 59 HA3 0.02 0.15 0.23 -0.51 4.01 3.89 2ju4A44 GLY 61 H 0.01 0.05 0.09 -0.55 8.43 8.04 2ju4A44 GLY 61 HA2 0.01 0.02 0.23 -0.51 4.01 3.76 2ju4A44 GLY 61 HA3 0.01 -0.02 0.22 -0.51 4.01 3.70 2ju4A44 THR 62 H 0.01 0.03 0.03 -0.55 8.28 7.81 2ju4A44 THR 62 HA 0.01 0.25 0.95 -0.75 4.39 4.84 2ju4A44 THR 62 HB 0.01 0.08 -0.01 -0.04 4.32 4.36 2ju4A44 THR 62 HG23 0.01 -0.06 -0.01 -0.04 1.22 1.12 2ju4A44 ASP 63 H 0.02 -0.00 -0.03 -0.55 8.40 7.84 2ju4A44 ASP 63 HA 0.02 0.19 0.33 -0.75 4.63 4.42 2ju4A44 ASP 63 HB2 0.03 0.09 0.10 -0.04 2.71 2.89 2ju4A44 ASP 63 HB3 0.03 -0.10 0.05 -0.04 2.70 2.63 2ju4A44 ILE 64 H 0.02 -0.19 -1.33 -0.55 8.25 6.19 2ju4A44 ILE 64 HA 0.05 0.22 0.63 -0.75 4.18 4.32 2ju4A44 ILE 64 HB 0.03 0.03 -0.07 -0.04 1.89 1.83 2ju4A44 ILE 64 HG12 0.02 -0.22 -0.49 -0.04 1.49 0.76 2ju4A44 ILE 64 HG13 0.03 0.04 -0.18 -0.04 1.21 1.05 2ju4A44 ILE 64 HG23 0.01 -0.10 -0.21 -0.04 0.93 0.59 2ju4A44 ILE 64 HD13 0.00 0.04 -0.07 -0.04 0.88 0.81 2ju4A44 THR 65 H 0.02 0.08 -0.06 -0.55 8.28 7.77 2ju4A44 THR 65 HA 0.01 0.05 0.34 -0.75 4.39 4.04 2ju4A44 THR 65 HB 0.02 0.06 -0.55 -0.04 4.32 3.81 2ju4A44 THR 65 HG23 0.02 -0.07 0.18 -0.04 1.22 1.31 2ju4A44 VAL 66 H 0.01 -0.01 -0.25 -0.55 8.24 7.44 2ju4A44 VAL 66 HA 0.01 -0.06 0.32 -0.75 4.13 3.64 2ju4A44 VAL 66 HB 0.01 0.29 0.27 -0.04 2.12 2.65 2ju4A44 VAL 66 HG13 0.00 -0.03 0.06 -0.04 0.97 0.97 2ju4A44 VAL 66 HG23 0.01 -0.01 -0.25 -0.04 0.95 0.65 2ju4A44 ILE 67 H 0.02 0.45 -1.41 -0.55 8.25 6.77 2ju4A44 ILE 67 HA 0.03 0.14 0.62 -0.75 4.18 4.21 2ju4A44 ILE 67 HB 0.03 0.06 0.04 -0.04 1.89 1.97 2ju4A44 ILE 67 HG12 0.02 0.08 -0.16 -0.04 1.49 1.39 2ju4A44 ILE 67 HG13 0.02 -0.07 -0.43 -0.04 1.21 0.68 2ju4A44 ILE 67 HG23 0.04 -0.00 -0.07 -0.04 0.93 0.86 2ju4A44 ILE 67 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 2ju4A44 PRO 69 HA 0.06 0.02 0.13 -0.51 4.44 4.14 2ju4A44 PRO 69 HB2 0.03 -0.04 0.02 -0.04 2.28 2.24 2ju4A44 PRO 69 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 2ju4A44 PRO 69 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 2ju4A44 PRO 69 HG3 0.03 0.07 0.15 -0.04 2.03 2.23 2ju4A44 PRO 69 HD2 0.07 -0.01 -0.00 -0.04 3.68 3.70 2ju4A44 PRO 69 HD3 0.05 0.16 -0.02 -0.04 3.65 3.80 2ju4A44 TRP 70 H 0.25 0.25 0.19 -0.55 7.97 8.11 2ju4A44 TRP 70 HA 0.01 0.12 0.52 -0.75 4.62 4.51 2ju4A44 TRP 70 HB2 0.01 0.03 0.16 -0.04 3.23 3.38 2ju4A44 TRP 70 HB3 0.01 0.00 0.05 -0.04 3.23 3.25 2ju4A44 TRP 70 HD1 0.01 -0.03 0.23 -0.04 7.22 7.39 2ju4A44 TRP 70 HE1 0.01 0.01 0.04 -0.04 10.20 10.22 2ju4A44 TRP 70 HE3 0.00 -0.01 0.01 -0.04 7.59 7.56 2ju4A44 TRP 70 HZ2 0.01 0.02 0.01 -0.04 7.44 7.43 2ju4A44 TRP 70 HZ3 0.00 -0.00 -0.00 -0.04 7.13 7.09 2ju4A44 TRP 70 HH2 0.00 0.01 -0.00 -0.04 7.19 7.16 2ju4A44 GLU 71 H 0.19 0.11 -0.10 -0.55 8.60 8.25 2ju4A44 GLU 71 HA 0.03 0.10 0.39 -0.75 4.29 4.06 2ju4A44 GLU 71 HB2 0.06 -0.08 0.14 -0.04 2.09 2.17 2ju4A44 GLU 71 HB3 0.05 0.03 0.13 -0.04 1.99 2.15 2ju4A44 GLU 71 HG2 -0.01 0.03 0.13 -0.04 2.34 2.46 2ju4A44 GLU 71 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.30 2ju4A44 ALA 72 H 0.17 0.38 -1.41 -0.55 8.40 7.00 2ju4A44 ALA 72 HA 0.07 0.05 0.10 -0.75 4.34 3.80 2ju4A44 ALA 72 HB3 0.09 0.05 0.09 -0.04 1.41 1.60 2ju4A44 ASN 74 H 0.06 0.14 0.14 -0.55 8.53 8.32 2ju4A44 ASN 74 HA 0.03 -0.01 0.34 -0.75 4.76 4.36 2ju4A44 ASN 74 HB2 0.04 0.07 -0.11 -0.04 2.88 2.85 2ju4A44 ASN 74 HB3 0.06 -0.10 0.12 -0.04 2.79 2.83 2ju4A44 ASN 74 HD21 0.08 -0.04 -0.17 -0.04 7.03 6.86 2ju4A44 ASN 74 HD22 0.05 -0.03 -0.09 -0.04 7.74 7.62 2ju4A44 HIS 75 H 0.14 0.16 0.19 -0.55 8.41 8.35 2ju4A44 HIS 75 HA 0.01 0.05 0.24 -0.75 4.63 4.17 2ju4A44 HIS 75 HB2 0.01 0.02 0.13 -0.04 3.26 3.38 2ju4A44 HIS 75 HB3 0.01 -0.05 0.04 -0.04 3.20 3.16 2ju4A44 HIS 75 HD2 0.01 0.02 0.02 -0.04 6.97 6.97 2ju4A44 HIS 75 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.66 2ju4A44 GLU 77 H 0.03 0.04 0.00 -0.55 8.60 8.12 2ju4A44 GLU 77 HA -0.03 0.03 0.16 -0.75 4.29 3.70 2ju4A44 GLU 77 HB2 0.05 0.03 0.04 -0.04 2.09 2.17 2ju4A44 GLU 77 HB3 0.06 -0.42 0.19 -0.04 1.99 1.78 2ju4A44 GLU 77 HG2 0.13 -0.02 0.03 -0.04 2.34 2.44 2ju4A44 GLU 77 HG3 0.26 0.07 -0.03 -0.04 2.34 2.60 2ju4A44 LEU 78 H -0.02 -0.22 0.18 -0.55 8.37 7.77 2ju4A44 LEU 78 HA -0.09 0.14 0.32 -0.75 4.35 3.97 2ju4A44 LEU 78 HB2 -0.17 0.04 0.13 -0.04 1.64 1.59 2ju4A44 LEU 78 HB3 -0.12 0.22 -0.20 -0.04 1.64 1.50 2ju4A44 LEU 78 HG -0.19 0.05 -0.11 -0.04 1.64 1.35 2ju4A44 LEU 78 HD13 -0.10 -0.05 -0.13 -0.04 0.93 0.61 2ju4A44 LEU 78 HD23 -0.83 0.01 -0.27 -0.04 0.89 -0.25 2ju4A44 HIS 79 H 0.03 -0.32 0.21 -0.55 8.41 7.79 2ju4A44 HIS 79 HA -0.01 0.32 0.90 -0.75 4.63 5.08 2ju4A44 HIS 79 HB2 0.01 -0.10 0.09 -0.04 3.26 3.22 2ju4A44 HIS 79 HB3 0.00 0.06 -0.01 -0.04 3.20 3.21 2ju4A44 HIS 79 HD2 -0.01 0.03 0.08 -0.04 6.97 7.02 2ju4A44 HIS 79 HE1 -0.00 0.02 -0.04 -0.04 7.75 7.68 2ju4A44 GLU 80 H 0.08 -0.17 0.15 -0.55 8.60 8.11 2ju4A44 GLU 80 HA 0.05 0.25 0.71 -0.75 4.29 4.54 2ju4A44 GLU 80 HB2 0.06 -0.01 0.11 -0.04 2.09 2.22 2ju4A44 GLU 80 HB3 0.05 -0.05 0.13 -0.04 1.99 2.08 2ju4A44 GLU 80 HG2 0.04 0.03 -0.09 -0.04 2.34 2.29 2ju4A44 GLU 80 HG3 0.04 0.04 0.04 -0.04 2.34 2.42 2ju4A44 LEU 81 H 0.03 0.02 -0.02 -0.55 8.37 7.85 2ju4A44 LEU 81 HA 0.02 0.16 0.41 -0.75 4.35 4.19 2ju4A44 LEU 81 HB2 0.01 -0.06 -0.02 -0.04 1.64 1.53 2ju4A44 LEU 81 HB3 0.02 0.10 0.10 -0.04 1.64 1.82 2ju4A44 LEU 81 HG 0.06 0.05 -0.01 -0.04 1.64 1.69 2ju4A44 LEU 81 HD13 0.12 0.04 -0.01 -0.04 0.93 1.04 2ju4A44 LEU 81 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.80 2ju4A44 ALA 82 H -0.02 0.24 -1.65 -0.55 8.40 6.42 2ju4A44 ALA 82 HA -0.06 0.06 0.08 -0.75 4.34 3.66 2ju4A44 ALA 82 HB3 -0.03 0.03 -0.05 -0.04 1.41 1.31 2ju4A44 GLN 83 H -0.18 0.02 -1.37 -0.55 8.47 6.40 2ju4A44 GLN 83 HA -0.30 0.16 0.89 -0.75 4.36 4.35 2ju4A44 GLN 83 HB2 -0.48 0.02 -0.10 -0.04 2.15 1.55 2ju4A44 GLN 83 HB3 -2.03 0.03 -0.10 -0.04 2.02 -0.12 2ju4A44 GLN 83 HG2 -0.37 0.01 -0.02 -0.04 2.40 1.98 2ju4A44 GLN 83 HG3 -0.40 -0.07 0.09 -0.04 2.39 1.97 2ju4A44 GLN 83 HE21 -0.12 -0.08 0.07 -0.04 6.97 6.81 2ju4A44 GLN 83 HE22 -0.08 0.02 0.01 -0.04 7.69 7.59 2ju4A44 TYR 84 H -0.25 0.19 0.11 -0.55 8.29 7.78 2ju4A44 TYR 84 HA 0.02 0.03 0.32 -0.75 4.56 4.17 2ju4A44 TYR 84 HB2 0.04 0.15 0.04 -0.04 3.06 3.25 2ju4A44 TYR 84 HB3 0.05 -0.00 0.12 -0.04 2.98 3.10 2ju4A44 TYR 84 HD2 0.03 0.04 -0.06 -0.04 7.15 7.12 2ju4A44 TYR 84 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 2ju4A44 GLY 85 H -0.05 -0.31 -1.26 -0.55 8.43 6.26 2ju4A44 GLY 85 HA2 -0.01 0.15 0.66 -0.51 4.01 4.30 2ju4A44 GLY 85 HA3 -0.01 0.08 0.16 -0.51 4.01 3.73 2ju4A44 ILE 86 H -0.06 -0.17 -0.30 -0.55 8.25 7.17 2ju4A44 ILE 86 HA -0.05 0.06 0.12 -0.75 4.18 3.56 2ju4A44 ILE 86 HB -0.03 0.00 -0.61 -0.04 1.89 1.21 2ju4A44 ILE 86 HG12 -0.03 -0.05 -0.05 -0.04 1.49 1.32 2ju4A44 ILE 86 HG13 -0.02 -0.00 -0.06 -0.04 1.21 1.08 2ju4A44 ILE 86 HG23 -0.04 0.03 0.10 -0.04 0.93 0.97 2ju4A44 ILE 86 HD13 -0.03 0.00 0.01 -0.04 0.88 0.82