============================================================================= 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 67.597 5.328 2.104 -99.200 -91.000 TRP6 63 1.020 69.486 5.315 3.580 -99.200 -91.000 HIS 67 0.900 72.058 13.601 -6.307 -99.200 -91.000 HIS 70 0.900 75.414 1.671 -14.612 -99.200 -91.000 TYR 75 0.840 66.935 -3.646 -8.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ju4A41 MET 1 HA -0.00 -0.16 0.20 -0.75 4.52 3.81 2ju4A41 MET 1 HB2 0.00 0.06 0.06 -0.04 2.15 2.24 2ju4A41 MET 1 HB3 0.00 -0.06 0.01 -0.04 2.03 1.94 2ju4A41 MET 1 HG2 0.00 0.01 0.05 -0.04 2.63 2.66 2ju4A41 MET 1 HG3 0.00 -0.01 0.02 -0.04 2.56 2.53 2ju4A41 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2ju4A41 ASN 2 H -0.00 0.00 0.04 -0.55 8.53 8.03 2ju4A41 ASN 2 HA -0.00 -0.14 0.44 -0.75 4.76 4.30 2ju4A41 ASN 2 HB2 0.00 -0.07 0.07 -0.04 2.88 2.84 2ju4A41 ASN 2 HB3 0.00 -0.06 -0.19 -0.04 2.79 2.50 2ju4A41 ASN 2 HD21 0.00 -0.17 -0.17 -0.04 7.03 6.66 2ju4A41 ASN 2 HD22 0.01 -0.07 0.10 -0.04 7.74 7.73 2ju4A41 LEU 3 H -0.01 -0.04 0.16 -0.55 8.37 7.93 2ju4A41 LEU 3 HA -0.02 0.26 0.71 -0.75 4.35 4.55 2ju4A41 LEU 3 HB2 -0.01 -0.10 -0.07 -0.04 1.64 1.43 2ju4A41 LEU 3 HB3 -0.02 -0.02 0.10 -0.04 1.64 1.66 2ju4A41 LEU 3 HG -0.01 0.34 -0.43 -0.04 1.64 1.49 2ju4A41 LEU 3 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 2ju4A41 LEU 3 HD23 -0.03 -0.01 0.04 -0.04 0.89 0.85 2ju4A41 GLU 4 H -0.01 -0.11 0.12 -0.55 8.60 8.05 2ju4A41 GLU 4 HA -0.01 0.13 0.58 -0.75 4.29 4.23 2ju4A41 GLU 4 HB2 -0.00 -0.07 0.11 -0.04 2.09 2.09 2ju4A41 GLU 4 HB3 -0.00 0.10 0.03 -0.04 1.99 2.08 2ju4A41 GLU 4 HG2 -0.00 0.06 0.05 -0.04 2.34 2.40 2ju4A41 GLU 4 HG3 -0.00 -0.12 0.03 -0.04 2.34 2.21 2ju4A41 PRO 5 HA -0.00 0.08 0.35 -0.51 4.44 4.35 2ju4A41 PRO 5 HB2 0.00 -0.04 0.06 -0.04 2.28 2.27 2ju4A41 PRO 5 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 2ju4A41 PRO 5 HG2 -0.00 -0.01 0.10 -0.04 2.03 2.08 2ju4A41 PRO 5 HG3 -0.00 0.05 0.12 -0.04 2.03 2.16 2ju4A41 PRO 5 HD2 -0.00 0.03 0.22 -0.04 3.68 3.88 2ju4A41 PRO 5 HD3 -0.01 0.18 0.24 -0.04 3.65 4.02 2ju4A41 PRO 6 HA 0.01 0.05 0.55 -0.51 4.44 4.53 2ju4A41 PRO 6 HB2 0.02 -0.07 0.01 -0.04 2.28 2.20 2ju4A41 PRO 6 HB3 0.01 0.10 0.12 -0.04 2.02 2.21 2ju4A41 PRO 6 HG2 0.02 -0.00 0.11 -0.04 2.03 2.12 2ju4A41 PRO 6 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 2ju4A41 PRO 6 HD2 0.00 0.05 0.23 -0.04 3.68 3.92 2ju4A41 PRO 6 HD3 -0.00 0.21 0.13 -0.04 3.65 3.95 2ju4A41 LYS 7 H 0.01 -0.10 0.27 -0.55 8.42 8.04 2ju4A41 LYS 7 HA 0.01 0.20 0.71 -0.75 4.32 4.48 2ju4A41 LYS 7 HB2 0.01 0.12 -0.27 -0.04 1.87 1.68 2ju4A41 LYS 7 HB3 0.00 -0.01 -0.04 -0.04 1.79 1.71 2ju4A41 LYS 7 HG2 0.00 -0.05 0.11 -0.04 1.46 1.48 2ju4A41 LYS 7 HG3 0.01 0.05 0.07 -0.04 1.46 1.54 2ju4A41 LYS 7 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 2ju4A41 LYS 7 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2ju4A41 LYS 7 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 2ju4A41 LYS 7 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 2ju4A41 ALA 8 H 0.01 -0.08 0.22 -0.55 8.40 8.00 2ju4A41 ALA 8 HA -0.00 0.09 0.43 -0.75 4.34 4.11 2ju4A41 ALA 8 HB3 0.00 0.02 0.12 -0.04 1.41 1.52 2ju4A41 GLU 9 H 0.01 -0.07 -1.07 -0.55 8.60 6.93 2ju4A41 GLU 9 HA -0.00 0.22 0.53 -0.75 4.29 4.29 2ju4A41 GLU 9 HB2 0.04 0.05 -0.00 -0.04 2.09 2.14 2ju4A41 GLU 9 HB3 0.04 -0.04 -0.10 -0.04 1.99 1.85 2ju4A41 GLU 9 HG2 0.02 -0.10 -0.19 -0.04 2.34 2.03 2ju4A41 GLU 9 HG3 0.03 0.05 -0.04 -0.04 2.34 2.34 2ju4A41 ARG 11 H -0.01 0.18 -0.11 -0.55 8.46 7.97 2ju4A41 ARG 11 HA -0.01 -0.13 0.26 -0.75 4.34 3.71 2ju4A41 ARG 11 HB2 -0.02 0.09 -0.03 -0.04 1.90 1.90 2ju4A41 ARG 11 HB3 -0.02 -0.08 -0.25 -0.04 1.80 1.41 2ju4A41 ARG 11 HG2 -0.01 -0.01 -0.01 -0.04 1.67 1.59 2ju4A41 ARG 11 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.60 2ju4A41 ARG 11 HD2 -0.01 0.06 0.06 -0.04 3.22 3.30 2ju4A41 ARG 11 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 2ju4A41 SER 12 H -0.02 0.08 0.09 -0.55 8.46 8.07 2ju4A41 SER 12 HA -0.03 0.09 0.42 -0.75 4.49 4.22 2ju4A41 SER 12 HB2 -0.02 -0.05 0.15 -0.04 3.95 3.98 2ju4A41 SER 12 HB3 -0.02 0.02 0.07 -0.04 3.93 3.95 2ju4A41 ALA 13 H -0.03 0.09 -0.13 -0.55 8.40 7.79 2ju4A41 ALA 13 HA -0.06 0.10 0.65 -0.75 4.34 4.27 2ju4A41 ALA 13 HB3 -0.05 0.02 -0.02 -0.04 1.41 1.33 2ju4A41 THR 14 H -0.04 0.13 0.08 -0.55 8.28 7.89 2ju4A41 THR 14 HA -0.02 0.12 0.56 -0.75 4.39 4.29 2ju4A41 THR 14 HB -0.03 -0.14 0.16 -0.04 4.32 4.27 2ju4A41 THR 14 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.13 2ju4A41 ARG 15 H -0.03 -0.21 0.13 -0.55 8.46 7.80 2ju4A41 ARG 15 HA -0.02 0.14 0.26 -0.75 4.34 3.96 2ju4A41 ARG 15 HB2 -0.02 0.00 0.14 -0.04 1.90 1.98 2ju4A41 ARG 15 HB3 -0.02 0.20 -0.07 -0.04 1.80 1.87 2ju4A41 ARG 15 HG2 -0.02 -0.16 -0.24 -0.04 1.67 1.21 2ju4A41 ARG 15 HG3 -0.02 0.02 -0.23 -0.04 1.67 1.40 2ju4A41 ARG 15 HD2 -0.01 0.04 -0.12 -0.04 3.22 3.09 2ju4A41 ARG 15 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.06 2ju4A41 VAL 16 H -0.04 -0.23 0.11 -0.55 8.24 7.53 2ju4A41 VAL 16 HA -0.03 0.24 0.87 -0.75 4.13 4.46 2ju4A41 VAL 16 HB -0.06 -0.14 0.25 -0.04 2.12 2.13 2ju4A41 VAL 16 HG13 -0.05 0.02 -0.04 -0.04 0.97 0.86 2ju4A41 VAL 16 HG23 -0.03 0.00 -0.05 -0.04 0.95 0.82 2ju4A41 MET 17 H -0.08 -0.00 0.18 -0.55 8.47 8.02 2ju4A41 MET 17 HA -0.06 0.20 0.73 -0.75 4.52 4.63 2ju4A41 MET 17 HB2 -0.13 0.05 0.06 -0.04 2.15 2.09 2ju4A41 MET 17 HB3 -0.14 -0.03 0.08 -0.04 2.03 1.91 2ju4A41 MET 17 HG2 -0.23 0.03 0.07 -0.04 2.63 2.45 2ju4A41 MET 17 HG3 -0.12 -0.19 0.21 -0.04 2.56 2.42 2ju4A41 MET 17 HE3 -0.17 0.00 0.10 -0.04 2.10 1.99 2ju4A41 GLY 18 H -0.05 0.23 0.11 -0.55 8.43 8.17 2ju4A41 GLY 18 HA2 -0.04 0.01 0.28 -0.51 4.01 3.74 2ju4A41 GLY 18 HA3 -0.04 0.11 0.54 -0.51 4.01 4.11 2ju4A41 GLY 19 H -0.02 0.06 0.10 -0.55 8.43 8.02 2ju4A41 GLY 19 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.79 2ju4A41 GLY 19 HA3 -0.02 0.16 0.54 -0.51 4.01 4.19 2ju4A41 PRO 20 HA -0.00 0.06 0.20 -0.51 4.44 4.18 2ju4A41 PRO 20 HB2 -0.00 0.05 0.10 -0.04 2.28 2.38 2ju4A41 PRO 20 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 2ju4A41 PRO 20 HG2 -0.00 0.04 0.08 -0.04 2.03 2.10 2ju4A41 PRO 20 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 2ju4A41 PRO 20 HD2 -0.01 0.17 0.19 -0.04 3.68 3.99 2ju4A41 PRO 20 HD3 -0.01 0.06 0.18 -0.04 3.65 3.84 2ju4A41 THR 22 H 0.00 0.10 0.06 -0.55 8.28 7.90 2ju4A41 THR 22 HA 0.01 -0.08 0.29 -0.75 4.39 3.85 2ju4A41 THR 22 HB 0.01 -0.00 0.01 -0.04 4.32 4.30 2ju4A41 THR 22 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 2ju4A41 PRO 23 HA 0.03 -0.02 0.36 -0.51 4.44 4.31 2ju4A41 PRO 23 HB2 0.02 0.02 -0.03 -0.04 2.28 2.25 2ju4A41 PRO 23 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 2ju4A41 PRO 23 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 2ju4A41 PRO 23 HG3 0.03 0.04 0.10 -0.04 2.03 2.16 2ju4A41 PRO 23 HD2 0.02 0.08 0.17 -0.04 3.68 3.90 2ju4A41 PRO 23 HD3 0.02 0.11 0.17 -0.04 3.65 3.92 2ju4A41 ARG 24 H 0.03 0.06 0.19 -0.55 8.46 8.19 2ju4A41 ARG 24 HA 0.02 0.15 0.70 -0.75 4.34 4.45 2ju4A41 ARG 24 HB2 0.02 -0.04 0.05 -0.04 1.90 1.88 2ju4A41 ARG 24 HB3 0.02 0.05 0.10 -0.04 1.80 1.92 2ju4A41 ARG 24 HG2 0.04 0.01 0.08 -0.04 1.67 1.76 2ju4A41 ARG 24 HG3 0.03 -0.04 0.19 -0.04 1.67 1.81 2ju4A41 ARG 24 HD2 0.02 0.01 -0.03 -0.04 3.22 3.19 2ju4A41 ARG 24 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 2ju4A41 LYS 25 H 0.01 0.13 -0.01 -0.55 8.42 8.01 2ju4A41 LYS 25 HA 0.01 0.03 0.37 -0.75 4.32 3.98 2ju4A41 LYS 25 HB2 0.01 0.10 -0.53 -0.04 1.87 1.41 2ju4A41 LYS 25 HB3 0.01 -0.02 0.11 -0.04 1.79 1.84 2ju4A41 LYS 25 HG2 0.01 -0.05 0.00 -0.04 1.46 1.38 2ju4A41 LYS 25 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 2ju4A41 LYS 25 HD2 0.01 -0.09 0.03 -0.04 1.69 1.60 2ju4A41 LYS 25 HD3 0.02 0.26 0.25 -0.04 1.68 2.17 2ju4A41 LYS 25 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2ju4A41 LYS 25 HE3 0.01 -0.07 0.00 -0.04 2.99 2.90 2ju4A41 GLY 26 H 0.01 0.15 -0.06 -0.55 8.43 7.98 2ju4A41 GLY 26 HA2 0.01 0.14 0.69 -0.51 4.01 4.33 2ju4A41 GLY 26 HA3 0.01 0.01 0.35 -0.51 4.01 3.86 2ju4A41 PRO 27 HA 0.01 0.04 0.36 -0.51 4.44 4.34 2ju4A41 PRO 27 HB2 0.01 0.03 0.02 -0.04 2.28 2.29 2ju4A41 PRO 27 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 2ju4A41 PRO 27 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 2ju4A41 PRO 27 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2ju4A41 PRO 27 HD2 0.01 0.02 0.18 -0.04 3.68 3.85 2ju4A41 PRO 27 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 2ju4A41 PRO 28 HA 0.01 -0.01 0.38 -0.51 4.44 4.31 2ju4A41 PRO 28 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 2ju4A41 PRO 28 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2ju4A41 PRO 28 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 2ju4A41 PRO 28 HG3 0.00 0.05 0.11 -0.04 2.03 2.14 2ju4A41 PRO 28 HD2 0.01 0.06 0.21 -0.04 3.68 3.91 2ju4A41 PRO 28 HD3 0.00 0.14 0.18 -0.04 3.65 3.94 2ju4A41 LYS 29 H 0.01 0.06 0.14 -0.55 8.42 8.07 2ju4A41 LYS 29 HA 0.01 0.06 0.25 -0.75 4.32 3.88 2ju4A41 LYS 29 HB2 0.01 0.30 -0.26 -0.04 1.87 1.88 2ju4A41 LYS 29 HB3 0.01 -0.03 -0.04 -0.04 1.79 1.69 2ju4A41 LYS 29 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 2ju4A41 LYS 29 HG3 0.01 -0.06 0.10 -0.04 1.46 1.47 2ju4A41 LYS 29 HD2 0.01 0.13 0.14 -0.04 1.69 1.93 2ju4A41 LYS 29 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 2ju4A41 LYS 29 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 2ju4A41 LYS 29 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2ju4A41 LYS 31 H 0.01 0.16 0.10 -0.55 8.42 8.13 2ju4A41 LYS 31 HA 0.00 -0.02 0.19 -0.75 4.32 3.74 2ju4A41 LYS 31 HB2 0.00 -0.02 0.02 -0.04 1.87 1.83 2ju4A41 LYS 31 HB3 0.00 0.01 0.11 -0.04 1.79 1.87 2ju4A41 LYS 31 HG2 0.00 -0.00 0.06 -0.04 1.46 1.48 2ju4A41 LYS 31 HG3 0.01 -0.00 0.09 -0.04 1.46 1.51 2ju4A41 LYS 31 HD2 0.01 0.00 0.02 -0.04 1.69 1.67 2ju4A41 LYS 31 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 2ju4A41 LYS 31 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2ju4A41 LYS 31 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2ju4A41 GLN 32 H 0.00 0.20 -0.61 -0.55 8.47 7.52 2ju4A41 GLN 32 HA 0.00 0.07 0.33 -0.75 4.36 4.01 2ju4A41 GLN 32 HB2 0.00 -0.03 -0.08 -0.04 2.15 2.00 2ju4A41 GLN 32 HB3 0.00 -0.01 -0.05 -0.04 2.02 1.92 2ju4A41 GLN 32 HG2 0.00 -0.00 -0.11 -0.04 2.40 2.25 2ju4A41 GLN 32 HG3 0.00 0.01 -0.49 -0.04 2.39 1.88 2ju4A41 GLN 32 HE21 0.00 0.10 -0.02 -0.04 6.97 7.01 2ju4A41 GLN 32 HE22 0.00 -0.04 0.04 -0.04 7.69 7.65 2ju4A41 ARG 33 H 0.00 -0.04 -0.25 -0.55 8.46 7.62 2ju4A41 ARG 33 HA -0.00 -0.05 0.33 -0.75 4.34 3.87 2ju4A41 ARG 33 HB2 0.00 -0.04 -0.17 -0.04 1.90 1.65 2ju4A41 ARG 33 HB3 0.00 0.17 -0.02 -0.04 1.80 1.91 2ju4A41 ARG 33 HG2 -0.00 0.02 -0.16 -0.04 1.67 1.48 2ju4A41 ARG 33 HG3 -0.00 -0.03 0.00 -0.04 1.67 1.60 2ju4A41 ARG 33 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.11 2ju4A41 ARG 33 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.13 2ju4A41 GLN 34 H -0.00 0.10 -0.00 -0.55 8.47 8.02 2ju4A41 GLN 34 HA -0.00 0.23 0.76 -0.75 4.36 4.60 2ju4A41 GLN 34 HB2 -0.00 -0.09 0.07 -0.04 2.15 2.08 2ju4A41 GLN 34 HB3 0.00 0.09 -0.10 -0.04 2.02 1.97 2ju4A41 GLN 34 HG2 0.00 0.05 -0.13 -0.04 2.40 2.28 2ju4A41 GLN 34 HG3 0.00 -0.13 -0.30 -0.04 2.39 1.92 2ju4A41 GLN 34 HE21 -0.00 -0.02 -0.13 -0.04 6.97 6.78 2ju4A41 GLN 34 HE22 -0.00 0.15 -0.24 -0.04 7.69 7.56 2ju4A41 THR 35 H -0.00 0.14 0.06 -0.55 8.28 7.94 2ju4A41 THR 35 HA -0.00 -0.01 0.36 -0.75 4.39 3.98 2ju4A41 THR 35 HB -0.00 -0.03 0.06 -0.04 4.32 4.31 2ju4A41 THR 35 HG23 -0.00 0.01 0.08 -0.04 1.22 1.27 2ju4A41 ARG 36 H -0.00 0.12 0.34 -0.55 8.46 8.37 2ju4A41 ARG 36 HA -0.00 0.02 0.33 -0.75 4.34 3.94 2ju4A41 ARG 36 HB2 -0.00 -0.07 0.04 -0.04 1.90 1.82 2ju4A41 ARG 36 HB3 -0.01 -0.00 0.11 -0.04 1.80 1.86 2ju4A41 ARG 36 HG2 -0.00 0.00 0.12 -0.04 1.67 1.75 2ju4A41 ARG 36 HG3 -0.00 0.01 0.17 -0.04 1.67 1.80 2ju4A41 ARG 36 HD2 -0.00 -0.03 0.03 -0.04 3.22 3.17 2ju4A41 ARG 36 HD3 -0.01 -0.00 0.04 -0.04 3.22 3.21 2ju4A41 GLN 37 H -0.00 -0.20 -0.94 -0.55 8.47 6.77 2ju4A41 GLN 37 HA -0.01 0.13 0.33 -0.75 4.36 4.06 2ju4A41 GLN 37 HB2 -0.00 0.00 0.00 -0.04 2.15 2.11 2ju4A41 GLN 37 HB3 -0.01 0.04 0.01 -0.04 2.02 2.02 2ju4A41 GLN 37 HG2 -0.00 0.01 -0.04 -0.04 2.40 2.32 2ju4A41 GLN 37 HG3 -0.01 0.03 -0.13 -0.04 2.39 2.25 2ju4A41 GLN 37 HE21 -0.00 0.04 -0.06 -0.04 6.97 6.91 2ju4A41 GLN 37 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 2ju4A41 LYS 39 H -0.00 0.08 0.07 -0.55 8.42 8.01 2ju4A41 LYS 39 HA -0.00 -0.01 0.21 -0.75 4.32 3.75 2ju4A41 LYS 39 HB2 -0.00 0.03 0.18 -0.04 1.87 2.04 2ju4A41 LYS 39 HB3 -0.00 -0.17 0.19 -0.04 1.79 1.77 2ju4A41 LYS 39 HG2 -0.00 0.02 0.02 -0.04 1.46 1.46 2ju4A41 LYS 39 HG3 -0.00 -0.00 0.06 -0.04 1.46 1.47 2ju4A41 LYS 39 HD2 -0.00 0.01 0.05 -0.04 1.69 1.70 2ju4A41 LYS 39 HD3 -0.00 0.10 0.00 -0.04 1.68 1.73 2ju4A41 LYS 39 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.95 2ju4A41 LYS 39 HE3 -0.00 -0.03 0.10 -0.04 2.99 3.02 2ju4A41 SER 40 H -0.00 -0.18 0.23 -0.55 8.46 7.96 2ju4A41 SER 40 HA -0.00 0.05 0.30 -0.75 4.49 4.08 2ju4A41 SER 40 HB2 -0.00 -0.08 -0.43 -0.04 3.95 3.40 2ju4A41 SER 40 HB3 -0.00 -0.05 0.16 -0.04 3.93 3.99 2ju4A41 LYS 41 H -0.00 -0.22 0.24 -0.55 8.42 7.88 2ju4A41 LYS 41 HA -0.00 0.19 0.70 -0.75 4.32 4.46 2ju4A41 LYS 41 HB2 -0.00 -0.15 0.05 -0.04 1.87 1.73 2ju4A41 LYS 41 HB3 -0.00 0.09 0.08 -0.04 1.79 1.92 2ju4A41 LYS 41 HG2 -0.00 0.06 -0.07 -0.04 1.46 1.41 2ju4A41 LYS 41 HG3 -0.00 -0.15 0.10 -0.04 1.46 1.37 2ju4A41 LYS 41 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.56 2ju4A41 LYS 41 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.65 2ju4A41 LYS 41 HE2 -0.00 0.05 -0.05 -0.04 2.99 2.95 2ju4A41 LYS 41 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.92 2ju4A41 PRO 42 HA -0.01 0.08 0.41 -0.51 4.44 4.41 2ju4A41 PRO 42 HB2 -0.00 0.13 -0.03 -0.04 2.28 2.34 2ju4A41 PRO 42 HB3 -0.00 0.01 0.09 -0.04 2.02 2.07 2ju4A41 PRO 42 HG2 -0.00 0.02 0.03 -0.04 2.03 2.03 2ju4A41 PRO 42 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 2ju4A41 PRO 42 HD2 -0.00 0.04 0.22 -0.04 3.68 3.89 2ju4A41 PRO 42 HD3 -0.00 0.20 0.24 -0.04 3.65 4.05 2ju4A41 PRO 43 HA -0.01 0.07 0.40 -0.51 4.44 4.39 2ju4A41 PRO 43 HB2 -0.01 -0.16 -0.20 -0.04 2.28 1.87 2ju4A41 PRO 43 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 2ju4A41 PRO 43 HG2 -0.01 -0.00 -0.16 -0.04 2.03 1.82 2ju4A41 PRO 43 HG3 -0.01 -0.01 -0.32 -0.04 2.03 1.64 2ju4A41 PRO 43 HD2 -0.01 0.11 0.14 -0.04 3.68 3.88 2ju4A41 PRO 43 HD3 -0.01 0.13 0.16 -0.04 3.65 3.89 2ju4A41 LYS 44 H -0.01 0.06 0.16 -0.55 8.42 8.09 2ju4A41 LYS 44 HA -0.01 0.22 0.71 -0.75 4.32 4.49 2ju4A41 LYS 44 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.86 2ju4A41 LYS 44 HB3 -0.00 0.04 0.08 -0.04 1.79 1.86 2ju4A41 LYS 44 HG2 -0.00 0.02 0.01 -0.04 1.46 1.45 2ju4A41 LYS 44 HG3 -0.00 0.08 -0.14 -0.04 1.46 1.35 2ju4A41 LYS 44 HD2 -0.00 0.01 0.06 -0.04 1.69 1.71 2ju4A41 LYS 44 HD3 -0.01 -0.10 0.15 -0.04 1.68 1.67 2ju4A41 LYS 44 HE2 -0.00 0.03 0.04 -0.04 2.99 3.01 2ju4A41 LYS 44 HE3 -0.00 0.03 0.03 -0.04 2.99 3.00 2ju4A41 LYS 45 H -0.01 -0.25 0.13 -0.55 8.42 7.74 2ju4A41 LYS 45 HA -0.01 0.15 0.49 -0.75 4.32 4.20 2ju4A41 LYS 45 HB2 -0.01 -0.02 -0.38 -0.04 1.87 1.42 2ju4A41 LYS 45 HB3 -0.01 0.04 -0.08 -0.04 1.79 1.69 2ju4A41 LYS 45 HG2 -0.01 0.10 0.19 -0.04 1.46 1.71 2ju4A41 LYS 45 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.42 2ju4A41 LYS 45 HD2 -0.01 -0.05 0.17 -0.04 1.69 1.76 2ju4A41 LYS 45 HD3 -0.01 -0.00 0.05 -0.04 1.68 1.68 2ju4A41 LYS 45 HE2 -0.01 0.01 -0.11 -0.04 2.99 2.83 2ju4A41 LYS 45 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2ju4A41 GLY 46 H -0.02 -0.20 0.15 -0.55 8.43 7.82 2ju4A41 GLY 46 HA2 -0.03 0.13 0.44 -0.51 4.01 4.04 2ju4A41 GLY 46 HA3 -0.03 0.06 0.37 -0.51 4.01 3.90 2ju4A41 VAL 47 H -0.02 0.19 -1.28 -0.55 8.24 6.59 2ju4A41 VAL 47 HA -0.01 0.01 0.16 -0.75 4.13 3.53 2ju4A41 VAL 47 HB -0.02 0.17 -0.03 -0.04 2.12 2.19 2ju4A41 VAL 47 HG13 -0.01 -0.02 0.07 -0.04 0.97 0.96 2ju4A41 VAL 47 HG23 -0.02 0.02 -0.21 -0.04 0.95 0.70 2ju4A41 GLN 48 H -0.01 0.08 0.09 -0.55 8.47 8.08 2ju4A41 GLN 48 HA -0.01 -0.04 0.35 -0.75 4.36 3.90 2ju4A41 GLN 48 HB2 -0.01 -0.04 0.16 -0.04 2.15 2.23 2ju4A41 GLN 48 HB3 -0.01 0.04 0.22 -0.04 2.02 2.22 2ju4A41 GLN 48 HG2 -0.01 0.02 -0.12 -0.04 2.40 2.25 2ju4A41 GLN 48 HG3 -0.01 -0.02 0.02 -0.04 2.39 2.34 2ju4A41 GLN 48 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.88 2ju4A41 GLN 48 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 2ju4A41 GLY 49 H -0.01 0.06 0.25 -0.55 8.43 8.18 2ju4A41 GLY 49 HA2 -0.02 0.21 0.60 -0.51 4.01 4.29 2ju4A41 GLY 49 HA3 -0.02 -0.03 0.15 -0.51 4.01 3.60 2ju4A41 GLY 51 H -0.01 0.05 -0.02 -0.55 8.43 7.91 2ju4A41 GLY 51 HA2 -0.01 -0.27 0.37 -0.51 4.01 3.59 2ju4A41 GLY 51 HA3 -0.01 -0.02 0.41 -0.51 4.01 3.88 2ju4A41 ASP 52 H -0.01 -0.04 -0.01 -0.55 8.40 7.79 2ju4A41 ASP 52 HA -0.01 0.26 0.79 -0.75 4.63 4.92 2ju4A41 ASP 52 HB2 -0.01 -0.17 0.18 -0.04 2.71 2.67 2ju4A41 ASP 52 HB3 -0.01 -0.01 -0.13 -0.04 2.70 2.52 2ju4A41 ASP 53 H -0.00 0.02 0.09 -0.55 8.40 7.95 2ju4A41 ASP 53 HA -0.00 -0.03 0.37 -0.75 4.63 4.21 2ju4A41 ASP 53 HB2 -0.00 0.18 -0.28 -0.04 2.71 2.56 2ju4A41 ASP 53 HB3 -0.00 0.02 0.04 -0.04 2.70 2.71 2ju4A41 ILE 54 H 0.00 0.06 0.13 -0.55 8.25 7.89 2ju4A41 ILE 54 HA 0.00 0.27 0.67 -0.75 4.18 4.37 2ju4A41 ILE 54 HB 0.00 -0.09 0.02 -0.04 1.89 1.78 2ju4A41 ILE 54 HG12 0.00 -0.03 0.27 -0.04 1.49 1.69 2ju4A41 ILE 54 HG13 0.00 0.01 0.11 -0.04 1.21 1.29 2ju4A41 ILE 54 HG23 0.00 0.02 -0.04 -0.04 0.93 0.87 2ju4A41 ILE 54 HD13 0.00 -0.00 0.06 -0.04 0.88 0.89 2ju4A41 PRO 55 HA 0.00 0.05 0.38 -0.51 4.44 4.36 2ju4A41 PRO 55 HB2 0.00 0.04 0.18 -0.04 2.28 2.47 2ju4A41 PRO 55 HB3 -0.00 0.02 0.07 -0.04 2.02 2.06 2ju4A41 PRO 55 HG2 0.00 0.05 -0.07 -0.04 2.03 1.98 2ju4A41 PRO 55 HG3 -0.00 0.07 0.03 -0.04 2.03 2.08 2ju4A41 PRO 55 HD2 0.00 0.03 0.07 -0.04 3.68 3.74 2ju4A41 PRO 55 HD3 -0.00 0.41 0.19 -0.04 3.65 4.20 2ju4A41 GLY 56 H 0.00 0.40 -0.59 -0.55 8.43 7.69 2ju4A41 GLY 56 HA2 0.01 -0.09 0.29 -0.51 4.01 3.71 2ju4A41 GLY 56 HA3 0.01 0.11 0.38 -0.51 4.01 4.01 2ju4A41 MET 57 H 0.01 0.02 -0.02 -0.55 8.47 7.94 2ju4A41 MET 57 HA 0.01 0.07 0.21 -0.75 4.52 4.06 2ju4A41 MET 57 HB2 0.01 -0.11 0.23 -0.04 2.15 2.25 2ju4A41 MET 57 HB3 0.02 0.10 -0.01 -0.04 2.03 2.10 2ju4A41 MET 57 HG2 0.01 -0.12 0.04 -0.04 2.63 2.52 2ju4A41 MET 57 HG3 0.01 0.00 0.12 -0.04 2.56 2.65 2ju4A41 MET 57 HE3 0.01 -0.02 -0.04 -0.04 2.10 2.00 2ju4A41 GLU 58 H 0.01 0.05 -0.05 -0.55 8.60 8.07 2ju4A41 GLU 58 HA 0.02 -0.13 0.31 -0.75 4.29 3.74 2ju4A41 GLU 58 HB2 0.01 0.03 0.10 -0.04 2.09 2.19 2ju4A41 GLU 58 HB3 0.01 -0.06 0.07 -0.04 1.99 1.98 2ju4A41 GLU 58 HG2 0.01 0.01 0.15 -0.04 2.34 2.48 2ju4A41 GLU 58 HG3 0.01 -0.02 0.12 -0.04 2.34 2.41 2ju4A41 GLY 59 H 0.02 -0.02 0.16 -0.55 8.43 8.05 2ju4A41 GLY 59 HA2 0.02 0.07 0.42 -0.51 4.01 4.00 2ju4A41 GLY 59 HA3 0.02 0.21 0.23 -0.51 4.01 3.96 2ju4A41 GLY 61 H 0.06 0.19 0.04 -0.55 8.43 8.17 2ju4A41 GLY 61 HA2 0.03 -0.02 0.25 -0.51 4.01 3.76 2ju4A41 GLY 61 HA3 0.05 0.03 0.26 -0.51 4.01 3.84 2ju4A41 THR 62 H 0.02 0.22 0.08 -0.55 8.28 8.06 2ju4A41 THR 62 HA 0.03 0.01 0.43 -0.75 4.39 4.10 2ju4A41 THR 62 HB 0.02 0.04 0.18 -0.04 4.32 4.51 2ju4A41 THR 62 HG23 0.02 0.01 0.07 -0.04 1.22 1.27 2ju4A41 ASP 63 H 0.04 0.62 -1.10 -0.55 8.40 7.41 2ju4A41 ASP 63 HA 0.02 0.09 0.33 -0.75 4.63 4.31 2ju4A41 ASP 63 HB2 0.02 -0.05 -0.00 -0.04 2.71 2.64 2ju4A41 ASP 63 HB3 0.05 0.03 -0.02 -0.04 2.70 2.71 2ju4A41 ILE 64 H 0.03 -0.17 -0.84 -0.55 8.25 6.73 2ju4A41 ILE 64 HA 0.02 0.25 0.64 -0.75 4.18 4.34 2ju4A41 ILE 64 HB 0.05 0.11 -0.32 -0.04 1.89 1.69 2ju4A41 ILE 64 HG12 0.04 0.04 -0.04 -0.04 1.49 1.48 2ju4A41 ILE 64 HG13 0.02 -0.23 -0.12 -0.04 1.21 0.85 2ju4A41 ILE 64 HG23 0.05 -0.08 -0.23 -0.04 0.93 0.63 2ju4A41 ILE 64 HD13 0.02 0.07 0.07 -0.04 0.88 1.00 2ju4A41 THR 65 H 0.03 0.00 -0.03 -0.55 8.28 7.73 2ju4A41 THR 65 HA 0.02 -0.06 0.34 -0.75 4.39 3.94 2ju4A41 THR 65 HB 0.01 0.16 0.33 -0.04 4.32 4.78 2ju4A41 THR 65 HG23 0.01 -0.03 0.08 -0.04 1.22 1.24 2ju4A41 VAL 66 H 0.02 0.06 -0.79 -0.55 8.24 6.98 2ju4A41 VAL 66 HA 0.02 0.17 0.84 -0.75 4.13 4.41 2ju4A41 VAL 66 HB 0.01 -0.11 0.11 -0.04 2.12 2.10 2ju4A41 VAL 66 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 2ju4A41 VAL 66 HG23 0.01 0.07 -0.22 -0.04 0.95 0.78 2ju4A41 ILE 67 H 0.02 0.22 0.01 -0.55 8.25 7.96 2ju4A41 ILE 67 HA 0.04 0.27 0.65 -0.75 4.18 4.37 2ju4A41 ILE 67 HB 0.03 0.01 0.04 -0.04 1.89 1.93 2ju4A41 ILE 67 HG12 0.04 0.06 -0.07 -0.04 1.49 1.48 2ju4A41 ILE 67 HG13 0.03 -0.01 -0.65 -0.04 1.21 0.54 2ju4A41 ILE 67 HG23 0.08 0.00 -0.06 -0.04 0.93 0.91 2ju4A41 ILE 67 HD13 0.08 -0.00 -0.05 -0.04 0.88 0.86 2ju4A41 PRO 69 HA 0.09 0.02 0.11 -0.51 4.44 4.15 2ju4A41 PRO 69 HB2 0.09 0.00 -0.00 -0.04 2.28 2.33 2ju4A41 PRO 69 HB3 0.06 0.04 0.14 -0.04 2.02 2.23 2ju4A41 PRO 69 HG2 0.09 -0.00 -0.01 -0.04 2.03 2.07 2ju4A41 PRO 69 HG3 0.05 -0.02 0.01 -0.04 2.03 2.03 2ju4A41 PRO 69 HD2 0.09 -0.01 -0.06 -0.04 3.68 3.65 2ju4A41 PRO 69 HD3 0.06 0.11 -0.27 -0.04 3.65 3.51 2ju4A41 TRP 70 H 0.27 0.26 0.14 -0.55 7.97 8.09 2ju4A41 TRP 70 HA 0.02 0.14 0.53 -0.75 4.62 4.56 2ju4A41 TRP 70 HB2 0.01 0.01 0.11 -0.04 3.23 3.33 2ju4A41 TRP 70 HB3 0.02 -0.01 0.09 -0.04 3.23 3.29 2ju4A41 TRP 70 HD1 0.01 0.01 0.08 -0.04 7.22 7.28 2ju4A41 TRP 70 HE1 0.01 0.00 0.03 -0.04 10.20 10.20 2ju4A41 TRP 70 HE3 0.01 -0.03 0.00 -0.04 7.59 7.54 2ju4A41 TRP 70 HZ2 0.01 0.00 0.02 -0.04 7.44 7.44 2ju4A41 TRP 70 HZ3 0.01 -0.01 0.01 -0.04 7.13 7.10 2ju4A41 TRP 70 HH2 0.01 0.00 0.02 -0.04 7.19 7.18 2ju4A41 GLU 71 H 0.06 -0.00 -1.00 -0.55 8.60 7.12 2ju4A41 GLU 71 HA -0.30 0.22 0.70 -0.75 4.29 4.15 2ju4A41 GLU 71 HB2 0.01 -0.09 -0.10 -0.04 2.09 1.87 2ju4A41 GLU 71 HB3 -0.01 0.05 -0.18 -0.04 1.99 1.81 2ju4A41 GLU 71 HG2 -0.15 0.07 0.03 -0.04 2.34 2.24 2ju4A41 GLU 71 HG3 -0.09 -0.05 -0.09 -0.04 2.34 2.07 2ju4A41 ALA 72 H 0.03 0.19 -0.19 -0.55 8.40 7.89 2ju4A41 ALA 72 HA 0.02 0.06 0.22 -0.75 4.34 3.89 2ju4A41 ALA 72 HB3 0.07 0.01 0.10 -0.04 1.41 1.55 2ju4A41 ASN 74 H 0.01 -0.02 -0.00 -0.55 8.53 7.97 2ju4A41 ASN 74 HA -0.02 0.01 -0.12 -0.75 4.76 3.88 2ju4A41 ASN 74 HB2 0.01 -0.03 0.00 -0.04 2.88 2.82 2ju4A41 ASN 74 HB3 -0.01 0.04 0.08 -0.04 2.79 2.86 2ju4A41 ASN 74 HD21 0.04 -0.01 0.14 -0.04 7.03 7.16 2ju4A41 ASN 74 HD22 0.03 0.05 0.06 -0.04 7.74 7.85 2ju4A41 HIS 75 H 0.08 0.05 0.05 -0.55 8.41 8.05 2ju4A41 HIS 75 HA -0.01 0.03 0.28 -0.75 4.63 4.17 2ju4A41 HIS 75 HB2 -0.00 -0.04 -0.20 -0.04 3.26 2.98 2ju4A41 HIS 75 HB3 -0.01 0.24 0.21 -0.04 3.20 3.59 2ju4A41 HIS 75 HD2 0.01 0.03 0.04 -0.04 6.97 7.00 2ju4A41 HIS 75 HE1 0.00 -0.02 0.02 -0.04 7.75 7.71 2ju4A41 GLU 77 H -0.04 0.19 -0.22 -0.55 8.60 7.99 2ju4A41 GLU 77 HA -0.02 -0.07 0.30 -0.75 4.29 3.75 2ju4A41 GLU 77 HB2 -0.02 -0.07 -0.47 -0.04 2.09 1.49 2ju4A41 GLU 77 HB3 -0.00 -0.05 -0.22 -0.04 1.99 1.68 2ju4A41 GLU 77 HG2 -0.04 0.12 0.21 -0.04 2.34 2.59 2ju4A41 GLU 77 HG3 -0.04 0.07 -0.05 -0.04 2.34 2.27 2ju4A41 LEU 78 H 0.00 0.20 0.02 -0.55 8.37 8.04 2ju4A41 LEU 78 HA -0.08 0.11 0.58 -0.75 4.35 4.22 2ju4A41 LEU 78 HB2 -0.03 0.01 0.12 -0.04 1.64 1.69 2ju4A41 LEU 78 HB3 -0.01 0.03 0.19 -0.04 1.64 1.80 2ju4A41 LEU 78 HG -0.17 -0.02 0.11 -0.04 1.64 1.52 2ju4A41 LEU 78 HD13 -0.06 0.00 0.02 -0.04 0.93 0.85 2ju4A41 LEU 78 HD23 -0.07 0.00 0.06 -0.04 0.89 0.84 2ju4A41 HIS 79 H -0.00 0.42 -0.92 -0.55 8.41 7.36 2ju4A41 HIS 79 HA -0.05 0.01 0.42 -0.75 4.63 4.26 2ju4A41 HIS 79 HB2 -0.05 -0.02 -0.34 -0.04 3.26 2.81 2ju4A41 HIS 79 HB3 -0.08 -0.00 -0.01 -0.04 3.20 3.07 2ju4A41 HIS 79 HD2 -0.05 -0.20 0.05 -0.04 6.97 6.72 2ju4A41 HIS 79 HE1 -0.03 -0.03 0.03 -0.04 7.75 7.67 2ju4A41 GLU 80 H -0.04 0.18 0.05 -0.55 8.60 8.25 2ju4A41 GLU 80 HA -0.03 0.25 0.54 -0.75 4.29 4.30 2ju4A41 GLU 80 HB2 -0.01 0.00 0.04 -0.04 2.09 2.08 2ju4A41 GLU 80 HB3 -0.01 0.10 0.22 -0.04 1.99 2.25 2ju4A41 GLU 80 HG2 -0.00 -0.01 0.09 -0.04 2.34 2.38 2ju4A41 GLU 80 HG3 -0.02 0.03 0.04 -0.04 2.34 2.35 2ju4A41 LEU 81 H -0.01 -0.06 -0.52 -0.55 8.37 7.23 2ju4A41 LEU 81 HA -0.07 0.24 0.80 -0.75 4.35 4.57 2ju4A41 LEU 81 HB2 0.01 -0.11 0.12 -0.04 1.64 1.62 2ju4A41 LEU 81 HB3 -0.01 0.06 0.00 -0.04 1.64 1.65 2ju4A41 LEU 81 HG -0.02 -0.13 -0.11 -0.04 1.64 1.33 2ju4A41 LEU 81 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.88 2ju4A41 LEU 81 HD23 0.01 0.04 -0.07 -0.04 0.89 0.82 2ju4A41 ALA 82 H 0.01 0.08 -0.03 -0.55 8.40 7.91 2ju4A41 ALA 82 HA -0.23 0.10 0.31 -0.75 4.34 3.76 2ju4A41 ALA 82 HB3 -0.10 0.02 0.04 -0.04 1.41 1.32 2ju4A41 GLN 83 H -0.42 0.47 -1.42 -0.55 8.47 6.56 2ju4A41 GLN 83 HA -0.15 0.20 0.30 -0.75 4.36 3.96 2ju4A41 GLN 83 HB2 -0.35 -0.03 -0.01 -0.04 2.15 1.72 2ju4A41 GLN 83 HB3 -0.11 0.02 -0.14 -0.04 2.02 1.76 2ju4A41 GLN 83 HG2 -0.08 0.04 -0.03 -0.04 2.40 2.29 2ju4A41 GLN 83 HG3 -0.12 -0.13 -0.26 -0.04 2.39 1.84 2ju4A41 GLN 83 HE21 -0.03 -0.15 -0.04 -0.04 6.97 6.71 2ju4A41 GLN 83 HE22 -0.01 0.23 0.34 -0.04 7.69 8.21 2ju4A41 TYR 84 H -1.31 0.18 -0.15 -0.55 8.29 6.46 2ju4A41 TYR 84 HA -0.02 0.18 0.55 -0.75 4.56 4.52 2ju4A41 TYR 84 HB2 -0.00 0.01 0.13 -0.04 3.06 3.15 2ju4A41 TYR 84 HB3 -0.01 -0.00 0.02 -0.04 2.98 2.94 2ju4A41 TYR 84 HD2 -0.00 -0.00 -0.17 -0.04 7.15 6.94 2ju4A41 TYR 84 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.77 2ju4A41 GLY 85 H -0.16 0.30 -1.01 -0.55 8.43 7.02 2ju4A41 GLY 85 HA2 0.04 0.16 0.78 -0.51 4.01 4.48 2ju4A41 GLY 85 HA3 -0.01 -0.10 0.17 -0.51 4.01 3.57 2ju4A41 ILE 86 H -0.11 0.58 -0.01 -0.55 8.25 8.16 2ju4A41 ILE 86 HA -0.07 0.08 0.20 -0.75 4.18 3.64 2ju4A41 ILE 86 HB -0.11 0.01 -0.50 -0.04 1.89 1.25 2ju4A41 ILE 86 HG12 -0.12 -0.05 0.01 -0.04 1.49 1.29 2ju4A41 ILE 86 HG13 -0.09 0.02 0.08 -0.04 1.21 1.18 2ju4A41 ILE 86 HG23 -0.27 -0.01 -0.03 -0.04 0.93 0.58 2ju4A41 ILE 86 HD13 -0.05 -0.01 0.11 -0.04 0.88 0.88