============================================================================= 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 71.318 -8.217 -0.320 -99.200 -91.000 TRP6 63 1.020 68.978 -7.755 -0.077 -99.200 -91.000 HIS 67 0.900 82.049 -2.531 12.405 -99.200 -91.000 HIS 70 0.900 86.991 -5.738 -1.777 -99.200 -91.000 TYR 75 0.840 80.925 -17.452 3.486 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ju4A16 MET 1 HA 0.00 -0.07 0.15 -0.75 4.52 3.85 2ju4A16 MET 1 HB2 0.00 0.08 0.04 -0.04 2.15 2.23 2ju4A16 MET 1 HB3 0.00 -0.04 0.14 -0.04 2.03 2.09 2ju4A16 MET 1 HG2 0.00 -0.03 0.05 -0.04 2.63 2.61 2ju4A16 MET 1 HG3 0.00 -0.01 0.03 -0.04 2.56 2.54 2ju4A16 MET 1 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 2ju4A16 ASN 2 H 0.00 0.15 0.05 -0.55 8.53 8.18 2ju4A16 ASN 2 HA 0.00 -0.05 0.36 -0.75 4.76 4.32 2ju4A16 ASN 2 HB2 0.00 -0.05 -0.18 -0.04 2.88 2.61 2ju4A16 ASN 2 HB3 0.00 0.19 0.04 -0.04 2.79 2.98 2ju4A16 ASN 2 HD21 0.00 0.04 -0.03 -0.04 7.03 7.01 2ju4A16 ASN 2 HD22 0.00 -0.00 0.01 -0.04 7.74 7.70 2ju4A16 LEU 3 H 0.00 0.07 -0.02 -0.55 8.37 7.88 2ju4A16 LEU 3 HA 0.00 0.15 0.56 -0.75 4.35 4.31 2ju4A16 LEU 3 HB2 0.00 0.05 -0.34 -0.04 1.64 1.32 2ju4A16 LEU 3 HB3 0.00 -0.06 0.08 -0.04 1.64 1.62 2ju4A16 LEU 3 HG 0.00 0.14 -0.05 -0.04 1.64 1.69 2ju4A16 LEU 3 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 2ju4A16 LEU 3 HD23 0.00 -0.03 -0.02 -0.04 0.89 0.80 2ju4A16 GLU 4 H 0.00 0.08 0.04 -0.55 8.60 8.18 2ju4A16 GLU 4 HA 0.01 -0.00 0.38 -0.75 4.29 3.92 2ju4A16 GLU 4 HB2 0.00 -0.04 0.09 -0.04 2.09 2.11 2ju4A16 GLU 4 HB3 0.01 0.12 0.05 -0.04 1.99 2.12 2ju4A16 GLU 4 HG2 0.00 -0.09 0.08 -0.04 2.34 2.29 2ju4A16 GLU 4 HG3 0.00 -0.01 0.04 -0.04 2.34 2.34 2ju4A16 PRO 5 HA 0.01 0.08 0.39 -0.51 4.44 4.40 2ju4A16 PRO 5 HB2 0.01 0.15 -0.04 -0.04 2.28 2.36 2ju4A16 PRO 5 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 2ju4A16 PRO 5 HG2 0.01 0.07 0.01 -0.04 2.03 2.08 2ju4A16 PRO 5 HG3 0.01 -0.02 0.06 -0.04 2.03 2.04 2ju4A16 PRO 5 HD2 0.01 0.03 0.22 -0.04 3.68 3.89 2ju4A16 PRO 5 HD3 0.01 0.11 0.19 -0.04 3.65 3.92 2ju4A16 PRO 6 HA 0.01 0.03 0.44 -0.51 4.44 4.40 2ju4A16 PRO 6 HB2 0.01 -0.02 -0.05 -0.04 2.28 2.18 2ju4A16 PRO 6 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2ju4A16 PRO 6 HG2 0.01 0.04 0.08 -0.04 2.03 2.11 2ju4A16 PRO 6 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 2ju4A16 PRO 6 HD2 0.01 0.07 0.19 -0.04 3.68 3.90 2ju4A16 PRO 6 HD3 0.01 0.15 0.18 -0.04 3.65 3.94 2ju4A16 LYS 7 H 0.01 0.08 0.13 -0.55 8.42 8.08 2ju4A16 LYS 7 HA 0.01 0.01 0.30 -0.75 4.32 3.89 2ju4A16 LYS 7 HB2 0.01 -0.10 0.13 -0.04 1.87 1.86 2ju4A16 LYS 7 HB3 0.01 0.03 0.08 -0.04 1.79 1.87 2ju4A16 LYS 7 HG2 0.01 0.41 -0.61 -0.04 1.46 1.23 2ju4A16 LYS 7 HG3 0.01 -0.02 -0.13 -0.04 1.46 1.28 2ju4A16 LYS 7 HD2 0.01 0.01 -0.06 -0.04 1.69 1.60 2ju4A16 LYS 7 HD3 0.01 -0.13 -0.18 -0.04 1.68 1.34 2ju4A16 LYS 7 HE2 0.00 0.00 -0.07 -0.04 2.99 2.88 2ju4A16 LYS 7 HE3 0.01 0.10 -0.16 -0.04 2.99 2.89 2ju4A16 ALA 8 H 0.01 -0.01 -0.02 -0.55 8.40 7.83 2ju4A16 ALA 8 HA 0.01 0.23 0.59 -0.75 4.34 4.41 2ju4A16 ALA 8 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 2ju4A16 GLU 9 H 0.02 0.11 0.12 -0.55 8.60 8.30 2ju4A16 GLU 9 HA 0.01 0.13 0.29 -0.75 4.29 3.97 2ju4A16 GLU 9 HB2 0.02 -0.01 0.13 -0.04 2.09 2.19 2ju4A16 GLU 9 HB3 0.02 0.25 -0.15 -0.04 1.99 2.07 2ju4A16 GLU 9 HG2 0.03 -0.06 -0.08 -0.04 2.34 2.19 2ju4A16 GLU 9 HG3 0.03 -0.01 0.05 -0.04 2.34 2.37 2ju4A16 ARG 11 H 0.01 0.07 0.10 -0.55 8.46 8.09 2ju4A16 ARG 11 HA 0.01 -0.05 0.34 -0.75 4.34 3.89 2ju4A16 ARG 11 HB2 0.01 -0.09 -0.06 -0.04 1.90 1.72 2ju4A16 ARG 11 HB3 0.01 0.02 -0.31 -0.04 1.80 1.48 2ju4A16 ARG 11 HG2 0.01 0.04 0.06 -0.04 1.67 1.73 2ju4A16 ARG 11 HG3 0.01 -0.03 0.05 -0.04 1.67 1.65 2ju4A16 ARG 11 HD2 0.01 0.01 -0.08 -0.04 3.22 3.11 2ju4A16 ARG 11 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 2ju4A16 SER 12 H 0.01 0.61 1.49 -0.55 8.46 10.03 2ju4A16 SER 12 HA 0.01 0.04 0.39 -0.75 4.49 4.18 2ju4A16 SER 12 HB2 0.02 -0.07 0.19 -0.04 3.95 4.05 2ju4A16 SER 12 HB3 0.02 0.13 0.25 -0.04 3.93 4.29 2ju4A16 ALA 13 H 0.02 0.12 0.04 -0.55 8.40 8.02 2ju4A16 ALA 13 HA 0.01 0.09 0.50 -0.75 4.34 4.19 2ju4A16 ALA 13 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 2ju4A16 THR 14 H 0.02 0.16 -0.09 -0.55 8.28 7.82 2ju4A16 THR 14 HA 0.02 0.18 0.74 -0.75 4.39 4.58 2ju4A16 THR 14 HB 0.03 0.12 0.08 -0.04 4.32 4.51 2ju4A16 THR 14 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 2ju4A16 ARG 15 H 0.02 0.17 0.04 -0.55 8.46 8.14 2ju4A16 ARG 15 HA 0.05 0.11 0.54 -0.75 4.34 4.29 2ju4A16 ARG 15 HB2 0.02 -0.03 0.09 -0.04 1.90 1.93 2ju4A16 ARG 15 HB3 0.02 0.03 -0.03 -0.04 1.80 1.77 2ju4A16 ARG 15 HG2 0.02 -0.01 0.02 -0.04 1.67 1.66 2ju4A16 ARG 15 HG3 0.00 -0.00 0.01 -0.04 1.67 1.64 2ju4A16 ARG 15 HD2 0.03 0.04 0.19 -0.04 3.22 3.44 2ju4A16 ARG 15 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.20 2ju4A16 VAL 16 H 0.03 0.12 -0.10 -0.55 8.24 7.75 2ju4A16 VAL 16 HA 0.05 0.12 0.62 -0.75 4.13 4.17 2ju4A16 VAL 16 HB 0.03 0.07 -0.17 -0.04 2.12 2.01 2ju4A16 VAL 16 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 2ju4A16 VAL 16 HG23 0.03 -0.02 -0.04 -0.04 0.95 0.88 2ju4A16 MET 17 H 0.04 0.10 0.04 -0.55 8.47 8.10 2ju4A16 MET 17 HA 0.02 -0.03 0.37 -0.75 4.52 4.13 2ju4A16 MET 17 HB2 0.02 -0.06 -0.20 -0.04 2.15 1.86 2ju4A16 MET 17 HB3 0.02 0.17 0.15 -0.04 2.03 2.33 2ju4A16 MET 17 HG2 0.01 -0.02 -0.11 -0.04 2.63 2.47 2ju4A16 MET 17 HG3 0.01 -0.01 0.01 -0.04 2.56 2.53 2ju4A16 MET 17 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.03 2ju4A16 GLY 18 H 0.01 0.16 -0.00 -0.55 8.43 8.05 2ju4A16 GLY 18 HA2 0.01 0.11 0.67 -0.51 4.01 4.29 2ju4A16 GLY 18 HA3 0.01 0.06 0.20 -0.51 4.01 3.77 2ju4A16 GLY 19 H 0.01 0.15 0.07 -0.55 8.43 8.12 2ju4A16 GLY 19 HA2 0.00 0.09 0.57 -0.51 4.01 4.16 2ju4A16 GLY 19 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 2ju4A16 PRO 20 HA -0.00 0.08 0.21 -0.51 4.44 4.22 2ju4A16 PRO 20 HB2 0.00 0.04 0.06 -0.04 2.28 2.34 2ju4A16 PRO 20 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 2ju4A16 PRO 20 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 2ju4A16 PRO 20 HG3 0.00 0.04 0.06 -0.04 2.03 2.10 2ju4A16 PRO 20 HD2 0.00 0.03 0.10 -0.04 3.68 3.78 2ju4A16 PRO 20 HD3 0.00 0.08 0.20 -0.04 3.65 3.89 2ju4A16 THR 22 H -0.01 0.05 0.10 -0.55 8.28 7.87 2ju4A16 THR 22 HA -0.01 -0.01 0.28 -0.75 4.39 3.89 2ju4A16 THR 22 HB -0.01 -0.02 0.05 -0.04 4.32 4.30 2ju4A16 THR 22 HG23 -0.01 -0.00 -0.01 -0.04 1.22 1.16 2ju4A16 PRO 23 HA -0.02 0.11 0.41 -0.51 4.44 4.43 2ju4A16 PRO 23 HB2 -0.01 0.02 0.23 -0.04 2.28 2.47 2ju4A16 PRO 23 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 2ju4A16 PRO 23 HG2 -0.01 0.04 0.01 -0.04 2.03 2.02 2ju4A16 PRO 23 HG3 -0.01 0.03 0.08 -0.04 2.03 2.08 2ju4A16 PRO 23 HD2 -0.01 0.09 0.12 -0.04 3.68 3.84 2ju4A16 PRO 23 HD3 -0.01 0.13 0.16 -0.04 3.65 3.89 2ju4A16 ARG 24 H -0.01 0.44 -0.89 -0.55 8.46 7.44 2ju4A16 ARG 24 HA -0.01 0.15 0.68 -0.75 4.34 4.40 2ju4A16 ARG 24 HB2 -0.01 -0.09 -0.12 -0.04 1.90 1.63 2ju4A16 ARG 24 HB3 -0.01 0.01 0.07 -0.04 1.80 1.82 2ju4A16 ARG 24 HG2 -0.01 0.22 -0.07 -0.04 1.67 1.77 2ju4A16 ARG 24 HG3 -0.01 -0.07 -0.08 -0.04 1.67 1.46 2ju4A16 ARG 24 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.08 2ju4A16 ARG 24 HD3 -0.01 0.13 -0.02 -0.04 3.22 3.27 2ju4A16 LYS 25 H -0.02 0.15 -0.06 -0.55 8.42 7.93 2ju4A16 LYS 25 HA -0.02 0.08 0.69 -0.75 4.32 4.32 2ju4A16 LYS 25 HB2 -0.03 -0.03 0.11 -0.04 1.87 1.89 2ju4A16 LYS 25 HB3 -0.02 0.01 0.21 -0.04 1.79 1.94 2ju4A16 LYS 25 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.36 2ju4A16 LYS 25 HG3 -0.02 0.02 0.01 -0.04 1.46 1.43 2ju4A16 LYS 25 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 2ju4A16 LYS 25 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.61 2ju4A16 LYS 25 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.93 2ju4A16 LYS 25 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.89 2ju4A16 GLY 26 H -0.01 0.24 0.07 -0.55 8.43 8.18 2ju4A16 GLY 26 HA2 -0.01 -0.04 0.32 -0.51 4.01 3.77 2ju4A16 GLY 26 HA3 -0.01 0.13 0.54 -0.51 4.01 4.16 2ju4A16 PRO 27 HA -0.01 0.03 0.40 -0.51 4.44 4.35 2ju4A16 PRO 27 HB2 -0.01 0.08 0.03 -0.04 2.28 2.34 2ju4A16 PRO 27 HB3 -0.01 -0.05 0.11 -0.04 2.02 2.03 2ju4A16 PRO 27 HG2 -0.01 0.11 0.04 -0.04 2.03 2.13 2ju4A16 PRO 27 HG3 -0.01 -0.01 0.07 -0.04 2.03 2.04 2ju4A16 PRO 27 HD2 -0.01 0.14 0.22 -0.04 3.68 3.98 2ju4A16 PRO 27 HD3 -0.01 0.06 0.17 -0.04 3.65 3.83 2ju4A16 PRO 28 HA -0.01 -0.01 0.34 -0.51 4.44 4.25 2ju4A16 PRO 28 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 2ju4A16 PRO 28 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 2ju4A16 PRO 28 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 2ju4A16 PRO 28 HG3 -0.01 0.04 0.11 -0.04 2.03 2.13 2ju4A16 PRO 28 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 2ju4A16 PRO 28 HD3 -0.01 0.15 0.19 -0.04 3.65 3.94 2ju4A16 LYS 29 H -0.01 0.04 0.15 -0.55 8.42 8.05 2ju4A16 LYS 29 HA -0.01 0.07 0.30 -0.75 4.32 3.93 2ju4A16 LYS 29 HB2 -0.01 0.04 0.21 -0.04 1.87 2.07 2ju4A16 LYS 29 HB3 -0.01 0.20 0.07 -0.04 1.79 2.01 2ju4A16 LYS 29 HG2 -0.01 0.23 -0.31 -0.04 1.46 1.32 2ju4A16 LYS 29 HG3 -0.02 -0.12 0.05 -0.04 1.46 1.33 2ju4A16 LYS 29 HD2 -0.02 -0.12 0.06 -0.04 1.69 1.57 2ju4A16 LYS 29 HD3 -0.01 0.02 0.08 -0.04 1.68 1.73 2ju4A16 LYS 29 HE2 -0.02 -0.11 -0.02 -0.04 2.99 2.80 2ju4A16 LYS 29 HE3 -0.02 -0.16 0.06 -0.04 2.99 2.83 2ju4A16 LYS 31 H -0.01 0.12 0.10 -0.55 8.42 8.08 2ju4A16 LYS 31 HA -0.01 -0.10 0.34 -0.75 4.32 3.80 2ju4A16 LYS 31 HB2 -0.01 -0.02 -0.00 -0.04 1.87 1.80 2ju4A16 LYS 31 HB3 -0.01 0.00 -0.07 -0.04 1.79 1.68 2ju4A16 LYS 31 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.45 2ju4A16 LYS 31 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.40 2ju4A16 LYS 31 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.57 2ju4A16 LYS 31 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.63 2ju4A16 LYS 31 HE2 -0.00 -0.03 -0.09 -0.04 2.99 2.82 2ju4A16 LYS 31 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.91 2ju4A16 GLN 32 H -0.01 0.22 0.20 -0.55 8.47 8.33 2ju4A16 GLN 32 HA -0.01 0.14 0.62 -0.75 4.36 4.36 2ju4A16 GLN 32 HB2 -0.01 0.25 -0.18 -0.04 2.15 2.17 2ju4A16 GLN 32 HB3 -0.01 -0.07 0.01 -0.04 2.02 1.91 2ju4A16 GLN 32 HG2 -0.01 -0.16 -0.00 -0.04 2.40 2.19 2ju4A16 GLN 32 HG3 -0.01 0.08 0.17 -0.04 2.39 2.58 2ju4A16 GLN 32 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 2ju4A16 GLN 32 HE22 -0.01 0.02 0.01 -0.04 7.69 7.66 2ju4A16 ARG 33 H -0.01 0.24 0.12 -0.55 8.46 8.26 2ju4A16 ARG 33 HA -0.00 0.18 0.59 -0.75 4.34 4.35 2ju4A16 ARG 33 HB2 -0.00 -0.01 0.24 -0.04 1.90 2.09 2ju4A16 ARG 33 HB3 -0.00 0.06 0.12 -0.04 1.80 1.94 2ju4A16 ARG 33 HG2 -0.00 0.07 0.06 -0.04 1.67 1.75 2ju4A16 ARG 33 HG3 -0.00 -0.03 0.01 -0.04 1.67 1.60 2ju4A16 ARG 33 HD2 -0.00 -0.10 0.11 -0.04 3.22 3.18 2ju4A16 ARG 33 HD3 -0.00 0.05 0.03 -0.04 3.22 3.26 2ju4A16 GLN 34 H -0.01 0.20 -1.00 -0.55 8.47 7.13 2ju4A16 GLN 34 HA -0.00 0.03 0.36 -0.75 4.36 4.00 2ju4A16 GLN 34 HB2 -0.01 0.03 0.17 -0.04 2.15 2.30 2ju4A16 GLN 34 HB3 -0.01 0.00 0.05 -0.04 2.02 2.03 2ju4A16 GLN 34 HG2 -0.01 0.06 -0.07 -0.04 2.40 2.35 2ju4A16 GLN 34 HG3 -0.00 0.03 -0.09 -0.04 2.39 2.29 2ju4A16 GLN 34 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.94 2ju4A16 GLN 34 HE22 -0.01 0.03 -0.00 -0.04 7.69 7.66 2ju4A16 THR 35 H -0.00 0.58 -0.96 -0.55 8.28 7.35 2ju4A16 THR 35 HA -0.00 0.18 0.63 -0.75 4.39 4.44 2ju4A16 THR 35 HB -0.00 0.02 0.01 -0.04 4.32 4.31 2ju4A16 THR 35 HG23 -0.00 0.01 0.04 -0.04 1.22 1.22 2ju4A16 ARG 36 H -0.00 0.21 0.05 -0.55 8.46 8.17 2ju4A16 ARG 36 HA 0.00 0.19 0.65 -0.75 4.34 4.43 2ju4A16 ARG 36 HB2 0.00 -0.04 0.03 -0.04 1.90 1.85 2ju4A16 ARG 36 HB3 0.00 0.03 0.14 -0.04 1.80 1.93 2ju4A16 ARG 36 HG2 0.00 0.02 -0.03 -0.04 1.67 1.62 2ju4A16 ARG 36 HG3 -0.00 0.07 0.16 -0.04 1.67 1.86 2ju4A16 ARG 36 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 2ju4A16 ARG 36 HD3 0.00 0.02 0.03 -0.04 3.22 3.22 2ju4A16 GLN 37 H 0.00 0.06 -0.57 -0.55 8.47 7.41 2ju4A16 GLN 37 HA 0.00 0.04 0.14 -0.75 4.36 3.79 2ju4A16 GLN 37 HB2 0.01 0.20 -0.09 -0.04 2.15 2.22 2ju4A16 GLN 37 HB3 0.01 -0.03 0.03 -0.04 2.02 2.00 2ju4A16 GLN 37 HG2 0.01 0.04 -0.12 -0.04 2.40 2.29 2ju4A16 GLN 37 HG3 0.00 0.07 -0.56 -0.04 2.39 1.86 2ju4A16 GLN 37 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2ju4A16 GLN 37 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.61 2ju4A16 LYS 39 H 0.00 0.07 -0.02 -0.55 8.42 7.93 2ju4A16 LYS 39 HA 0.01 0.02 0.16 -0.75 4.32 3.76 2ju4A16 LYS 39 HB2 0.01 -0.03 0.18 -0.04 1.87 1.99 2ju4A16 LYS 39 HB3 0.01 0.05 0.08 -0.04 1.79 1.88 2ju4A16 LYS 39 HG2 0.00 -0.02 0.06 -0.04 1.46 1.46 2ju4A16 LYS 39 HG3 0.00 -0.02 -0.09 -0.04 1.46 1.32 2ju4A16 LYS 39 HD2 0.00 -0.01 0.05 -0.04 1.69 1.70 2ju4A16 LYS 39 HD3 0.00 0.01 0.05 -0.04 1.68 1.69 2ju4A16 LYS 39 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2ju4A16 LYS 39 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2ju4A16 SER 40 H 0.01 0.17 0.04 -0.55 8.46 8.13 2ju4A16 SER 40 HA 0.01 0.17 0.75 -0.75 4.49 4.67 2ju4A16 SER 40 HB2 0.00 0.02 -0.15 -0.04 3.95 3.78 2ju4A16 SER 40 HB3 0.00 0.03 0.10 -0.04 3.93 4.03 2ju4A16 LYS 41 H 0.01 0.18 0.17 -0.55 8.42 8.22 2ju4A16 LYS 41 HA 0.01 0.19 0.84 -0.75 4.32 4.61 2ju4A16 LYS 41 HB2 0.01 0.10 0.04 -0.04 1.87 1.98 2ju4A16 LYS 41 HB3 0.01 0.03 -0.03 -0.04 1.79 1.75 2ju4A16 LYS 41 HG2 0.01 -0.06 0.12 -0.04 1.46 1.49 2ju4A16 LYS 41 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 2ju4A16 LYS 41 HD2 0.01 0.05 -0.08 -0.04 1.69 1.62 2ju4A16 LYS 41 HD3 0.01 -0.17 -0.23 -0.04 1.68 1.25 2ju4A16 LYS 41 HE2 0.01 0.03 0.00 -0.04 2.99 2.98 2ju4A16 LYS 41 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 2ju4A16 PRO 42 HA -0.01 0.05 0.38 -0.51 4.44 4.35 2ju4A16 PRO 42 HB2 -0.03 0.11 -0.05 -0.04 2.28 2.27 2ju4A16 PRO 42 HB3 -0.03 -0.00 0.08 -0.04 2.02 2.03 2ju4A16 PRO 42 HG2 -0.01 0.06 -0.02 -0.04 2.03 2.02 2ju4A16 PRO 42 HG3 -0.01 0.03 0.03 -0.04 2.03 2.03 2ju4A16 PRO 42 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 2ju4A16 PRO 42 HD3 0.01 0.15 0.16 -0.04 3.65 3.93 2ju4A16 PRO 43 HA -0.00 0.05 0.50 -0.51 4.44 4.48 2ju4A16 PRO 43 HB2 -0.01 -0.11 0.04 -0.04 2.28 2.17 2ju4A16 PRO 43 HB3 -0.00 0.06 0.12 -0.04 2.02 2.16 2ju4A16 PRO 43 HG2 -0.02 0.02 0.14 -0.04 2.03 2.14 2ju4A16 PRO 43 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2ju4A16 PRO 43 HD2 -0.02 0.11 0.20 -0.04 3.68 3.93 2ju4A16 PRO 43 HD3 -0.01 0.15 0.20 -0.04 3.65 3.94 2ju4A16 LYS 44 H 0.00 0.16 0.23 -0.55 8.42 8.26 2ju4A16 LYS 44 HA -0.01 0.24 0.76 -0.75 4.32 4.55 2ju4A16 LYS 44 HB2 0.01 -0.03 0.05 -0.04 1.87 1.87 2ju4A16 LYS 44 HB3 0.02 0.04 0.10 -0.04 1.79 1.91 2ju4A16 LYS 44 HG2 -0.00 0.09 -0.17 -0.04 1.46 1.34 2ju4A16 LYS 44 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 2ju4A16 LYS 44 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 2ju4A16 LYS 44 HD3 -0.02 0.04 -0.08 -0.04 1.68 1.58 2ju4A16 LYS 44 HE2 0.00 0.13 0.03 -0.04 2.99 3.11 2ju4A16 LYS 44 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.86 2ju4A16 LYS 45 H 0.01 -0.02 -0.01 -0.55 8.42 7.85 2ju4A16 LYS 45 HA 0.02 0.11 0.33 -0.75 4.32 4.03 2ju4A16 LYS 45 HB2 0.01 0.07 -0.05 -0.04 1.87 1.86 2ju4A16 LYS 45 HB3 0.01 0.03 0.09 -0.04 1.79 1.87 2ju4A16 LYS 45 HG2 0.01 -0.08 0.05 -0.04 1.46 1.40 2ju4A16 LYS 45 HG3 0.01 -0.15 -0.07 -0.04 1.46 1.20 2ju4A16 LYS 45 HD2 0.01 0.05 -0.06 -0.04 1.69 1.65 2ju4A16 LYS 45 HD3 0.01 0.05 -0.00 -0.04 1.68 1.69 2ju4A16 LYS 45 HE2 0.00 -0.08 -0.04 -0.04 2.99 2.83 2ju4A16 LYS 45 HE3 0.00 0.06 -0.04 -0.04 2.99 2.98 2ju4A16 GLY 46 H 0.01 0.01 -0.56 -0.55 8.43 7.35 2ju4A16 GLY 46 HA2 0.02 -0.06 0.25 -0.51 4.01 3.70 2ju4A16 GLY 46 HA3 0.07 0.16 0.30 -0.51 4.01 4.03 2ju4A16 VAL 47 H 0.01 0.00 -0.18 -0.55 8.24 7.53 2ju4A16 VAL 47 HA 0.02 0.18 0.38 -0.75 4.13 3.95 2ju4A16 VAL 47 HB 0.01 -0.03 -0.02 -0.04 2.12 2.04 2ju4A16 VAL 47 HG13 0.01 -0.04 -0.20 -0.04 0.97 0.70 2ju4A16 VAL 47 HG23 0.01 0.04 -0.02 -0.04 0.95 0.95 2ju4A16 GLN 48 H 0.02 -0.12 -0.56 -0.55 8.47 7.26 2ju4A16 GLN 48 HA 0.02 -0.12 0.32 -0.75 4.36 3.83 2ju4A16 GLN 48 HB2 0.02 0.22 0.16 -0.04 2.15 2.51 2ju4A16 GLN 48 HB3 0.02 -0.09 0.03 -0.04 2.02 1.94 2ju4A16 GLN 48 HG2 0.05 -0.09 -0.11 -0.04 2.40 2.21 2ju4A16 GLN 48 HG3 0.03 0.24 -0.48 -0.04 2.39 2.14 2ju4A16 GLN 48 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 2ju4A16 GLN 48 HE22 0.06 0.03 -0.01 -0.04 7.69 7.73 2ju4A16 GLY 49 H 0.01 0.02 0.03 -0.55 8.43 7.95 2ju4A16 GLY 49 HA2 0.01 -0.01 0.22 -0.51 4.01 3.72 2ju4A16 GLY 49 HA3 0.01 0.30 0.59 -0.51 4.01 4.39 2ju4A16 GLY 51 H 0.00 0.06 0.07 -0.55 8.43 8.01 2ju4A16 GLY 51 HA2 0.00 -0.11 0.17 -0.51 4.01 3.55 2ju4A16 GLY 51 HA3 0.00 0.08 0.17 -0.51 4.01 3.75 2ju4A16 ASP 52 H -0.00 0.02 0.09 -0.55 8.40 7.96 2ju4A16 ASP 52 HA -0.00 0.18 0.59 -0.75 4.63 4.64 2ju4A16 ASP 52 HB2 -0.00 -0.11 0.14 -0.04 2.71 2.70 2ju4A16 ASP 52 HB3 -0.00 0.05 0.02 -0.04 2.70 2.74 2ju4A16 ASP 53 H -0.00 0.02 -0.07 -0.55 8.40 7.80 2ju4A16 ASP 53 HA -0.00 0.20 0.57 -0.75 4.63 4.65 2ju4A16 ASP 53 HB2 -0.00 0.09 -0.18 -0.04 2.71 2.58 2ju4A16 ASP 53 HB3 -0.00 -0.06 0.08 -0.04 2.70 2.68 2ju4A16 ILE 54 H -0.00 0.17 -0.10 -0.55 8.25 7.77 2ju4A16 ILE 54 HA -0.00 0.03 0.39 -0.75 4.18 3.84 2ju4A16 ILE 54 HB -0.00 0.10 0.17 -0.04 1.89 2.12 2ju4A16 ILE 54 HG12 -0.00 -0.01 0.08 -0.04 1.49 1.51 2ju4A16 ILE 54 HG13 -0.00 -0.06 0.05 -0.04 1.21 1.16 2ju4A16 ILE 54 HG23 -0.00 0.03 0.05 -0.04 0.93 0.97 2ju4A16 ILE 54 HD13 -0.00 0.03 0.02 -0.04 0.88 0.88 2ju4A16 PRO 55 HA -0.01 0.15 0.53 -0.51 4.44 4.61 2ju4A16 PRO 55 HB2 -0.01 0.10 0.29 -0.04 2.28 2.62 2ju4A16 PRO 55 HB3 -0.01 0.05 0.18 -0.04 2.02 2.20 2ju4A16 PRO 55 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 2ju4A16 PRO 55 HG3 -0.01 0.00 0.13 -0.04 2.03 2.11 2ju4A16 PRO 55 HD2 -0.01 -0.04 0.17 -0.04 3.68 3.75 2ju4A16 PRO 55 HD3 -0.01 0.18 0.22 -0.04 3.65 3.99 2ju4A16 GLY 56 H -0.01 -0.01 -0.61 -0.55 8.43 7.26 2ju4A16 GLY 56 HA2 -0.01 0.28 0.61 -0.51 4.01 4.38 2ju4A16 GLY 56 HA3 -0.01 -0.04 0.27 -0.51 4.01 3.72 2ju4A16 MET 57 H -0.01 -0.02 0.06 -0.55 8.47 7.96 2ju4A16 MET 57 HA -0.00 -0.03 0.32 -0.75 4.52 4.05 2ju4A16 MET 57 HB2 -0.00 0.28 -0.12 -0.04 2.15 2.26 2ju4A16 MET 57 HB3 -0.00 0.00 0.17 -0.04 2.03 2.16 2ju4A16 MET 57 HG2 -0.00 0.04 -0.04 -0.04 2.63 2.58 2ju4A16 MET 57 HG3 -0.00 -0.07 0.04 -0.04 2.56 2.49 2ju4A16 MET 57 HE3 -0.00 0.01 -0.12 -0.04 2.10 1.95 2ju4A16 GLU 58 H -0.01 -0.09 -0.66 -0.55 8.60 7.29 2ju4A16 GLU 58 HA -0.01 0.20 0.53 -0.75 4.29 4.26 2ju4A16 GLU 58 HB2 -0.01 0.03 0.03 -0.04 2.09 2.10 2ju4A16 GLU 58 HB3 -0.01 0.12 -0.02 -0.04 1.99 2.04 2ju4A16 GLU 58 HG2 -0.01 -0.02 -0.34 -0.04 2.34 1.93 2ju4A16 GLU 58 HG3 -0.01 0.08 -0.07 -0.04 2.34 2.29 2ju4A16 GLY 59 H -0.00 -0.10 -0.24 -0.55 8.43 7.55 2ju4A16 GLY 59 HA2 0.00 0.13 0.10 -0.51 4.01 3.73 2ju4A16 GLY 59 HA3 0.00 0.19 0.39 -0.51 4.01 4.08 2ju4A16 GLY 61 H 0.01 -0.12 0.13 -0.55 8.43 7.90 2ju4A16 GLY 61 HA2 0.01 -0.08 0.24 -0.51 4.01 3.67 2ju4A16 GLY 61 HA3 0.01 0.05 -0.10 -0.51 4.01 3.45 2ju4A16 THR 62 H 0.01 -0.07 0.18 -0.55 8.28 7.86 2ju4A16 THR 62 HA 0.02 0.13 0.72 -0.75 4.39 4.50 2ju4A16 THR 62 HB 0.01 0.05 0.01 -0.04 4.32 4.36 2ju4A16 THR 62 HG23 0.01 0.01 -0.15 -0.04 1.22 1.06 2ju4A16 ASP 63 H 0.02 0.10 0.06 -0.55 8.40 8.03 2ju4A16 ASP 63 HA 0.03 0.13 0.26 -0.75 4.63 4.30 2ju4A16 ASP 63 HB2 0.04 0.07 0.05 -0.04 2.71 2.83 2ju4A16 ASP 63 HB3 0.02 0.06 0.07 -0.04 2.70 2.80 2ju4A16 ILE 64 H 0.02 -0.27 -1.31 -0.55 8.25 6.15 2ju4A16 ILE 64 HA 0.05 0.14 0.45 -0.75 4.18 4.06 2ju4A16 ILE 64 HB 0.02 -0.18 -0.03 -0.04 1.89 1.66 2ju4A16 ILE 64 HG12 0.02 0.10 -0.16 -0.04 1.49 1.40 2ju4A16 ILE 64 HG13 0.02 -0.20 -0.19 -0.04 1.21 0.80 2ju4A16 ILE 64 HG23 0.03 0.01 -0.33 -0.04 0.93 0.59 2ju4A16 ILE 64 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 2ju4A16 THR 65 H 0.03 -0.03 -0.05 -0.55 8.28 7.68 2ju4A16 THR 65 HA 0.02 0.01 0.32 -0.75 4.39 3.99 2ju4A16 THR 65 HB 0.03 0.14 0.38 -0.04 4.32 4.83 2ju4A16 THR 65 HG23 0.02 -0.02 0.03 -0.04 1.22 1.21 2ju4A16 VAL 66 H 0.03 0.02 -0.03 -0.55 8.24 7.71 2ju4A16 VAL 66 HA 0.03 -0.06 0.35 -0.75 4.13 3.70 2ju4A16 VAL 66 HB 0.04 0.16 0.19 -0.04 2.12 2.48 2ju4A16 VAL 66 HG13 0.08 -0.01 -0.05 -0.04 0.97 0.95 2ju4A16 VAL 66 HG23 0.03 -0.02 -0.21 -0.04 0.95 0.71 2ju4A16 ILE 67 H 0.04 0.92 0.35 -0.55 8.25 9.01 2ju4A16 ILE 67 HA 0.04 0.15 0.55 -0.75 4.18 4.16 2ju4A16 ILE 67 HB 0.06 -0.03 -0.20 -0.04 1.89 1.68 2ju4A16 ILE 67 HG12 0.04 -0.12 -0.51 -0.04 1.49 0.86 2ju4A16 ILE 67 HG13 0.03 0.02 -0.03 -0.04 1.21 1.19 2ju4A16 ILE 67 HG23 0.05 0.01 0.02 -0.04 0.93 0.97 2ju4A16 ILE 67 HD13 0.05 -0.02 0.04 -0.04 0.88 0.91 2ju4A16 PRO 69 HA -0.04 0.02 0.27 -0.51 4.44 4.17 2ju4A16 PRO 69 HB2 -0.23 -0.03 0.09 -0.04 2.28 2.08 2ju4A16 PRO 69 HB3 -0.19 0.01 0.09 -0.04 2.02 1.89 2ju4A16 PRO 69 HG2 0.01 0.00 0.07 -0.04 2.03 2.08 2ju4A16 PRO 69 HG3 -0.03 0.01 0.12 -0.04 2.03 2.09 2ju4A16 PRO 69 HD2 0.11 0.04 -0.01 -0.04 3.68 3.78 2ju4A16 PRO 69 HD3 0.04 0.13 -0.36 -0.04 3.65 3.42 2ju4A16 TRP 70 H 0.32 0.25 0.15 -0.55 7.97 8.15 2ju4A16 TRP 70 HA 0.01 0.12 0.42 -0.75 4.62 4.41 2ju4A16 TRP 70 HB2 0.00 -0.00 0.15 -0.04 3.23 3.33 2ju4A16 TRP 70 HB3 0.00 0.02 0.17 -0.04 3.23 3.38 2ju4A16 TRP 70 HD1 0.00 0.03 0.07 -0.04 7.22 7.29 2ju4A16 TRP 70 HE1 0.00 0.02 0.01 -0.04 10.20 10.19 2ju4A16 TRP 70 HE3 0.00 -0.00 0.06 -0.04 7.59 7.61 2ju4A16 TRP 70 HZ2 0.00 0.01 0.00 -0.04 7.44 7.41 2ju4A16 TRP 70 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 2ju4A16 TRP 70 HH2 0.00 0.03 0.00 -0.04 7.19 7.18 2ju4A16 GLU 71 H 0.09 -0.01 -1.36 -0.55 8.60 6.78 2ju4A16 GLU 71 HA 0.09 0.19 0.63 -0.75 4.29 4.45 2ju4A16 GLU 71 HB2 0.06 -0.07 -0.09 -0.04 2.09 1.95 2ju4A16 GLU 71 HB3 0.05 -0.00 0.10 -0.04 1.99 2.09 2ju4A16 GLU 71 HG2 0.12 0.26 -0.34 -0.04 2.34 2.34 2ju4A16 GLU 71 HG3 0.16 -0.13 -0.53 -0.04 2.34 1.80 2ju4A16 ALA 72 H 0.02 0.45 -0.10 -0.55 8.40 8.23 2ju4A16 ALA 72 HA 0.03 0.06 0.26 -0.75 4.34 3.93 2ju4A16 ALA 72 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 2ju4A16 ASN 74 H 0.04 0.17 0.02 -0.55 8.53 8.21 2ju4A16 ASN 74 HA 0.04 -0.01 0.15 -0.75 4.76 4.19 2ju4A16 ASN 74 HB2 0.02 -0.05 0.16 -0.04 2.88 2.97 2ju4A16 ASN 74 HB3 0.03 -0.02 0.17 -0.04 2.79 2.93 2ju4A16 ASN 74 HD21 -0.02 0.01 0.03 -0.04 7.03 7.01 2ju4A16 ASN 74 HD22 -0.01 -0.04 0.04 -0.04 7.74 7.69 2ju4A16 HIS 75 H 0.10 0.16 -0.01 -0.55 8.41 8.12 2ju4A16 HIS 75 HA 0.01 0.05 0.23 -0.75 4.63 4.16 2ju4A16 HIS 75 HB2 0.00 -0.04 -0.15 -0.04 3.26 3.04 2ju4A16 HIS 75 HB3 0.00 0.14 -0.08 -0.04 3.20 3.23 2ju4A16 HIS 75 HD2 0.00 0.01 0.05 -0.04 6.97 6.99 2ju4A16 HIS 75 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 2ju4A16 GLU 77 H 0.02 0.07 0.07 -0.55 8.60 8.22 2ju4A16 GLU 77 HA 0.03 0.03 0.37 -0.75 4.29 3.97 2ju4A16 GLU 77 HB2 0.03 0.10 0.05 -0.04 2.09 2.23 2ju4A16 GLU 77 HB3 0.02 -0.21 0.21 -0.04 1.99 1.98 2ju4A16 GLU 77 HG2 0.02 -0.06 -0.20 -0.04 2.34 2.06 2ju4A16 GLU 77 HG3 0.03 0.03 -0.02 -0.04 2.34 2.33 2ju4A16 LEU 78 H 0.03 0.09 0.23 -0.55 8.37 8.17 2ju4A16 LEU 78 HA 0.04 0.27 0.84 -0.75 4.35 4.75 2ju4A16 LEU 78 HB2 0.03 -0.01 -0.04 -0.04 1.64 1.58 2ju4A16 LEU 78 HB3 0.04 -0.12 -0.01 -0.04 1.64 1.50 2ju4A16 LEU 78 HG 0.02 0.00 -0.00 -0.04 1.64 1.62 2ju4A16 LEU 78 HD13 0.04 -0.00 0.10 -0.04 0.93 1.03 2ju4A16 LEU 78 HD23 0.02 0.01 -0.07 -0.04 0.89 0.82 2ju4A16 HIS 79 H 0.12 0.23 0.08 -0.55 8.41 8.30 2ju4A16 HIS 79 HA 0.01 0.17 0.70 -0.75 4.63 4.76 2ju4A16 HIS 79 HB2 0.00 0.04 0.08 -0.04 3.26 3.35 2ju4A16 HIS 79 HB3 0.01 0.03 0.21 -0.04 3.20 3.40 2ju4A16 HIS 79 HD2 0.01 0.03 0.07 -0.04 6.97 7.03 2ju4A16 HIS 79 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 2ju4A16 GLU 80 H 0.07 0.17 -0.46 -0.55 8.60 7.84 2ju4A16 GLU 80 HA -0.10 0.28 0.89 -0.75 4.29 4.61 2ju4A16 GLU 80 HB2 0.00 -0.06 0.02 -0.04 2.09 2.02 2ju4A16 GLU 80 HB3 -0.02 0.05 -0.01 -0.04 1.99 1.97 2ju4A16 GLU 80 HG2 -0.07 0.15 -0.07 -0.04 2.34 2.31 2ju4A16 GLU 80 HG3 -0.01 -0.12 -0.37 -0.04 2.34 1.79 2ju4A16 LEU 81 H 0.04 0.11 0.11 -0.55 8.37 8.08 2ju4A16 LEU 81 HA 0.05 0.11 0.38 -0.75 4.35 4.13 2ju4A16 LEU 81 HB2 0.03 0.04 0.15 -0.04 1.64 1.82 2ju4A16 LEU 81 HB3 0.02 0.02 0.15 -0.04 1.64 1.78 2ju4A16 LEU 81 HG 0.08 0.04 -0.31 -0.04 1.64 1.41 2ju4A16 LEU 81 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 2ju4A16 LEU 81 HD23 0.06 -0.07 0.15 -0.04 0.89 0.99 2ju4A16 ALA 82 H 0.09 -0.05 -1.25 -0.55 8.40 6.65 2ju4A16 ALA 82 HA 0.12 0.05 0.26 -0.75 4.34 4.02 2ju4A16 ALA 82 HB3 0.15 0.03 -0.08 -0.04 1.41 1.47 2ju4A16 GLN 83 H 0.05 0.34 -0.41 -0.55 8.47 7.92 2ju4A16 GLN 83 HA 0.04 0.03 0.23 -0.75 4.36 3.91 2ju4A16 GLN 83 HB2 0.06 -0.02 -0.03 -0.04 2.15 2.12 2ju4A16 GLN 83 HB3 0.03 -0.01 0.03 -0.04 2.02 2.04 2ju4A16 GLN 83 HG2 0.01 -0.01 0.02 -0.04 2.40 2.38 2ju4A16 GLN 83 HG3 0.02 0.20 0.09 -0.04 2.39 2.65 2ju4A16 GLN 83 HE21 -0.00 0.04 0.01 -0.04 6.97 6.97 2ju4A16 GLN 83 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.62 2ju4A16 TYR 84 H 0.17 0.62 -0.50 -0.55 8.29 8.04 2ju4A16 TYR 84 HA 0.01 0.05 0.55 -0.75 4.56 4.43 2ju4A16 TYR 84 HB2 0.01 -0.08 0.10 -0.04 3.06 3.05 2ju4A16 TYR 84 HB3 0.02 0.05 0.09 -0.04 2.98 3.09 2ju4A16 TYR 84 HD2 0.01 -0.00 -0.11 -0.04 7.15 7.01 2ju4A16 TYR 84 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.78 2ju4A16 GLY 85 H 0.16 0.17 -0.09 -0.55 8.43 8.12 2ju4A16 GLY 85 HA2 0.03 0.06 0.39 -0.51 4.01 3.99 2ju4A16 GLY 85 HA3 0.09 -0.07 0.35 -0.51 4.01 3.88 2ju4A16 ILE 86 H -0.10 0.64 -0.93 -0.55 8.25 7.30 2ju4A16 ILE 86 HA -0.00 0.03 0.05 -0.75 4.18 3.50 2ju4A16 ILE 86 HB -0.09 0.14 0.08 -0.04 1.89 1.98 2ju4A16 ILE 86 HG12 -0.02 0.01 0.03 -0.04 1.49 1.47 2ju4A16 ILE 86 HG13 -0.03 -0.05 0.03 -0.04 1.21 1.12 2ju4A16 ILE 86 HG23 -0.07 -0.02 0.01 -0.04 0.93 0.81 2ju4A16 ILE 86 HD13 -0.00 -0.01 0.03 -0.04 0.88 0.85