============================================================================= 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. TYR 2 0.840 6.303 57.876 20.076 -99.200 -91.000 TYR 17 0.840 17.512 41.878 32.519 -99.200 -91.000 TYR 23 0.840 29.103 35.650 31.973 -99.200 -91.000 HIS 39 0.900 7.863 44.517 29.040 -99.200 -91.000 TRP 42 1.040 2.443 43.196 24.943 -99.200 -91.000 TRP6 42 1.020 2.612 43.624 27.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jmbB1 ASP 1 HA -0.04 -0.02 0.19 -0.75 4.63 4.01 1jmbB1 ASP 1 HB2 0.05 0.04 0.07 -0.04 2.71 2.82 1jmbB1 ASP 1 HB3 0.04 0.02 -0.06 -0.04 2.70 2.67 1jmbB1 TYR 2 H 0.14 0.33 0.13 -0.55 8.29 8.34 1jmbB1 TYR 2 HA 0.01 0.08 0.50 -0.75 4.56 4.39 1jmbB1 TYR 2 HB2 0.01 0.01 0.08 -0.04 3.06 3.12 1jmbB1 TYR 2 HB3 0.01 0.04 0.13 -0.04 2.98 3.11 1jmbB1 TYR 2 HD2 0.01 0.01 0.00 -0.04 7.15 7.13 1jmbB1 TYR 2 HE2 0.01 0.03 0.02 -0.04 6.85 6.86 1jmbB1 LEU 3 H -0.54 0.22 -0.07 -0.55 8.37 7.44 1jmbB1 LEU 3 HA -0.07 0.10 0.43 -0.75 4.35 4.05 1jmbB1 LEU 3 HB2 -0.28 0.03 0.03 -0.04 1.64 1.38 1jmbB1 LEU 3 HB3 -0.10 0.07 -0.10 -0.04 1.64 1.46 1jmbB1 LEU 3 HG -0.39 -0.05 0.01 -0.04 1.64 1.17 1jmbB1 LEU 3 HD13 -0.20 0.03 -0.04 -0.04 0.93 0.68 1jmbB1 LEU 3 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 1jmbB1 ARG 4 H -0.10 0.15 -0.18 -0.55 8.46 7.78 1jmbB1 ARG 4 HA -0.02 0.06 0.51 -0.75 4.34 4.14 1jmbB1 ARG 4 HB2 -0.04 0.05 0.10 -0.04 1.90 1.97 1jmbB1 ARG 4 HB3 -0.01 0.04 -0.01 -0.04 1.80 1.78 1jmbB1 ARG 4 HG2 -0.02 0.00 0.05 -0.04 1.67 1.66 1jmbB1 ARG 4 HG3 -0.04 -0.01 0.04 -0.04 1.67 1.61 1jmbB1 ARG 4 HD2 -0.01 0.02 0.03 -0.04 3.22 3.22 1jmbB1 ARG 4 HD3 -0.01 0.01 0.03 -0.04 3.22 3.20 1jmbB1 GLU 5 H 0.01 0.51 -0.17 -0.55 8.60 8.40 1jmbB1 GLU 5 HA 0.02 0.05 0.66 -0.75 4.29 4.27 1jmbB1 GLU 5 HB2 0.05 0.16 0.14 -0.04 2.09 2.40 1jmbB1 GLU 5 HB3 0.03 -0.05 0.03 -0.04 1.99 1.96 1jmbB1 GLU 5 HG2 0.03 0.24 0.08 -0.04 2.34 2.65 1jmbB1 GLU 5 HG3 0.04 -0.03 0.02 -0.04 2.34 2.33 1jmbB1 LEU 6 H 0.03 0.33 -0.12 -0.55 8.37 8.07 1jmbB1 LEU 6 HA 0.04 0.02 0.50 -0.75 4.35 4.16 1jmbB1 LEU 6 HB2 0.03 0.02 0.25 -0.04 1.64 1.90 1jmbB1 LEU 6 HB3 0.04 0.03 -0.02 -0.04 1.64 1.66 1jmbB1 LEU 6 HG 0.06 -0.01 0.02 -0.04 1.64 1.67 1jmbB1 LEU 6 HD13 0.06 -0.00 0.02 -0.04 0.93 0.96 1jmbB1 LEU 6 HD23 0.11 0.03 -0.04 -0.04 0.89 0.95 1jmbB1 LEU 7 H 0.02 0.46 -0.24 -0.55 8.37 8.06 1jmbB1 LEU 7 HA 0.03 0.03 0.61 -0.75 4.35 4.27 1jmbB1 LEU 7 HB2 0.01 0.14 0.16 -0.04 1.64 1.92 1jmbB1 LEU 7 HB3 0.01 0.06 0.17 -0.04 1.64 1.84 1jmbB1 LEU 7 HG 0.02 -0.03 0.06 -0.04 1.64 1.64 1jmbB1 LEU 7 HD13 0.01 -0.00 -0.10 -0.04 0.93 0.80 1jmbB1 LEU 7 HD23 0.01 -0.02 -0.18 -0.04 0.89 0.66 1jmbB1 LYS 8 H 0.01 0.66 -0.02 -0.55 8.42 8.52 1jmbB1 LYS 8 HA 0.01 -0.01 0.58 -0.75 4.32 4.14 1jmbB1 LYS 8 HB2 0.02 0.09 0.12 -0.04 1.87 2.05 1jmbB1 LYS 8 HB3 0.01 -0.06 0.08 -0.04 1.79 1.78 1jmbB1 LYS 8 HG2 0.01 -0.07 0.05 -0.04 1.46 1.40 1jmbB1 LYS 8 HG3 0.01 0.51 0.22 -0.04 1.46 2.15 1jmbB1 LYS 8 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 1jmbB1 LYS 8 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 1jmbB1 LYS 8 HE2 0.00 -0.03 -0.22 -0.04 2.99 2.71 1jmbB1 LYS 8 HE3 0.01 -0.02 -0.10 -0.04 2.99 2.84 1jmbB1 LEU 9 H 0.03 0.51 -0.22 -0.55 8.37 8.14 1jmbB1 LEU 9 HA 0.02 0.02 0.55 -0.75 4.35 4.18 1jmbB1 LEU 9 HB2 0.04 0.12 0.04 -0.04 1.64 1.81 1jmbB1 LEU 9 HB3 0.03 -0.08 0.12 -0.04 1.64 1.68 1jmbB1 LEU 9 HG 0.03 0.23 0.05 -0.04 1.64 1.92 1jmbB1 LEU 9 HD13 0.04 -0.02 0.01 -0.04 0.93 0.92 1jmbB1 LEU 9 HD23 0.02 -0.02 0.01 -0.04 0.89 0.85 1jmbB1 GLU 10 H 0.04 0.40 -0.16 -0.55 8.60 8.34 1jmbB1 GLU 10 HA 0.06 0.09 0.92 -0.75 4.29 4.60 1jmbB1 GLU 10 HB2 0.04 0.13 0.12 -0.04 2.09 2.33 1jmbB1 GLU 10 HB3 0.03 -0.03 0.02 -0.04 1.99 1.97 1jmbB1 GLU 10 HG2 0.07 0.30 0.07 -0.04 2.34 2.74 1jmbB1 GLU 10 HG3 0.09 -0.04 -0.12 -0.04 2.34 2.22 1jmbB1 LEU 11 H 0.02 0.49 -0.07 -0.55 8.37 8.27 1jmbB1 LEU 11 HA 0.01 0.05 0.64 -0.75 4.35 4.30 1jmbB1 LEU 11 HB2 0.01 0.11 0.13 -0.04 1.64 1.85 1jmbB1 LEU 11 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.55 1jmbB1 LEU 11 HG 0.01 0.08 0.04 -0.04 1.64 1.74 1jmbB1 LEU 11 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1jmbB1 LEU 11 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 1jmbB1 GLN 12 H 0.01 0.54 -0.01 -0.55 8.47 8.46 1jmbB1 GLN 12 HA -0.00 0.05 0.64 -0.75 4.36 4.29 1jmbB1 GLN 12 HB2 0.00 0.13 0.17 -0.04 2.15 2.40 1jmbB1 GLN 12 HB3 0.00 0.10 0.09 -0.04 2.02 2.17 1jmbB1 GLN 12 HG2 -0.03 -0.05 -0.16 -0.04 2.40 2.11 1jmbB1 GLN 12 HG3 -0.01 -0.01 0.06 -0.04 2.39 2.38 1jmbB1 GLN 12 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.91 1jmbB1 GLN 12 HE22 0.00 0.04 0.03 -0.04 7.69 7.73 1jmbB1 ALA 13 H 0.03 0.36 -0.32 -0.55 8.40 7.92 1jmbB1 ALA 13 HA -0.08 0.03 0.45 -0.75 4.34 3.99 1jmbB1 ALA 13 HB3 0.15 0.04 0.10 -0.04 1.41 1.66 1jmbB1 ILE 14 H 0.05 0.52 -0.13 -0.55 8.25 8.14 1jmbB1 ILE 14 HA 0.10 -0.03 0.35 -0.75 4.18 3.84 1jmbB1 ILE 14 HB 0.02 0.11 0.25 -0.04 1.89 2.23 1jmbB1 ILE 14 HG12 -0.01 -0.03 0.00 -0.04 1.49 1.41 1jmbB1 ILE 14 HG13 0.02 0.03 0.08 -0.04 1.21 1.30 1jmbB1 ILE 14 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.82 1jmbB1 ILE 14 HD13 -0.02 0.01 -0.16 -0.04 0.88 0.67 1jmbB1 LYS 15 H 0.02 0.54 -0.27 -0.55 8.42 8.15 1jmbB1 LYS 15 HA 0.02 0.01 0.53 -0.75 4.32 4.13 1jmbB1 LYS 15 HB2 0.01 0.17 0.20 -0.04 1.87 2.21 1jmbB1 LYS 15 HB3 -0.00 0.08 0.13 -0.04 1.79 1.96 1jmbB1 LYS 15 HG2 0.01 -0.04 -0.07 -0.04 1.46 1.32 1jmbB1 LYS 15 HG3 0.01 -0.02 0.06 -0.04 1.46 1.46 1jmbB1 LYS 15 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.62 1jmbB1 LYS 15 HD3 0.00 -0.00 0.00 -0.04 1.68 1.65 1jmbB1 LYS 15 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1jmbB1 LYS 15 HE3 -0.01 0.07 0.04 -0.04 2.99 3.06 1jmbB1 GLN 16 H -0.03 0.57 -0.06 -0.55 8.47 8.40 1jmbB1 GLN 16 HA -0.04 0.00 0.47 -0.75 4.36 4.04 1jmbB1 GLN 16 HB2 -0.22 0.05 0.15 -0.04 2.15 2.10 1jmbB1 GLN 16 HB3 -0.18 -0.07 0.04 -0.04 2.02 1.76 1jmbB1 GLN 16 HG2 -0.06 -0.06 0.05 -0.04 2.40 2.30 1jmbB1 GLN 16 HG3 -0.06 0.28 0.13 -0.04 2.39 2.69 1jmbB1 GLN 16 HE21 -0.06 -0.02 -0.02 -0.04 6.97 6.83 1jmbB1 GLN 16 HE22 -0.04 0.01 -0.00 -0.04 7.69 7.61 1jmbB1 TYR 17 H 0.01 1.18 0.06 -0.55 8.29 8.99 1jmbB1 TYR 17 HA 0.00 0.02 0.67 -0.75 4.56 4.50 1jmbB1 TYR 17 HB2 -0.02 0.09 0.07 -0.04 3.06 3.16 1jmbB1 TYR 17 HB3 -0.02 -0.06 -0.01 -0.04 2.98 2.85 1jmbB1 TYR 17 HD2 -0.02 -0.03 -0.07 -0.04 7.15 6.99 1jmbB1 TYR 17 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 1jmbB1 ARG 18 H 0.09 0.75 -0.07 -0.55 8.46 8.68 1jmbB1 ARG 18 HA 0.06 -0.04 0.52 -0.75 4.34 4.13 1jmbB1 ARG 18 HB2 0.04 0.17 0.19 -0.04 1.90 2.26 1jmbB1 ARG 18 HB3 0.03 -0.05 -0.03 -0.04 1.80 1.71 1jmbB1 ARG 18 HG2 0.02 -0.05 0.04 -0.04 1.67 1.63 1jmbB1 ARG 18 HG3 0.03 -0.03 0.06 -0.04 1.67 1.70 1jmbB1 ARG 18 HD2 0.02 0.06 -0.04 -0.04 3.22 3.21 1jmbB1 ARG 18 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1jmbB1 GLU 19 H 0.06 0.56 -0.16 -0.55 8.60 8.52 1jmbB1 GLU 19 HA 0.14 0.01 0.54 -0.75 4.29 4.23 1jmbB1 GLU 19 HB2 0.06 0.09 0.19 -0.04 2.09 2.39 1jmbB1 GLU 19 HB3 0.19 -0.04 0.05 -0.04 1.99 2.15 1jmbB1 GLU 19 HG2 0.10 -0.04 0.04 -0.04 2.34 2.40 1jmbB1 GLU 19 HG3 0.06 0.04 0.04 -0.04 2.34 2.43 1jmbB1 ALA 20 H 0.07 0.61 -0.05 -0.55 8.40 8.49 1jmbB1 ALA 20 HA 0.06 0.00 0.38 -0.75 4.34 4.03 1jmbB1 ALA 20 HB3 0.07 0.00 0.14 -0.04 1.41 1.58 1jmbB1 LEU 21 H 0.11 0.82 -0.11 -0.55 8.37 8.65 1jmbB1 LEU 21 HA 0.07 -0.13 0.24 -0.75 4.35 3.78 1jmbB1 LEU 21 HB2 0.06 0.18 0.16 -0.04 1.64 2.01 1jmbB1 LEU 21 HB3 0.04 0.06 -0.09 -0.04 1.64 1.61 1jmbB1 LEU 21 HG 0.03 -0.13 -0.07 -0.04 1.64 1.43 1jmbB1 LEU 21 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 1jmbB1 LEU 21 HD23 0.02 -0.07 -0.01 -0.04 0.89 0.78 1jmbB1 GLU 22 H 0.09 0.49 -0.35 -0.55 8.60 8.29 1jmbB1 GLU 22 HA -0.00 -0.02 0.38 -0.75 4.29 3.88 1jmbB1 GLU 22 HB2 0.04 0.25 0.27 -0.04 2.09 2.60 1jmbB1 GLU 22 HB3 -0.11 0.02 0.09 -0.04 1.99 1.95 1jmbB1 GLU 22 HG2 -0.14 -0.03 -0.00 -0.04 2.34 2.12 1jmbB1 GLU 22 HG3 -0.05 -0.05 0.06 -0.04 2.34 2.27 1jmbB1 TYR 23 H 0.27 0.41 -0.07 -0.55 8.29 8.35 1jmbB1 TYR 23 HA 0.00 0.09 0.50 -0.75 4.56 4.40 1jmbB1 TYR 23 HB2 0.00 0.05 0.05 -0.04 3.06 3.13 1jmbB1 TYR 23 HB3 0.00 -0.04 0.12 -0.04 2.98 3.02 1jmbB1 TYR 23 HD2 0.00 0.29 0.07 -0.04 7.15 7.46 1jmbB1 TYR 23 HE2 -0.00 -0.04 0.00 -0.04 6.85 6.77 1jmbB1 VAL 24 H 0.10 0.09 -0.15 -0.55 8.24 7.73 1jmbB1 VAL 24 HA 0.06 0.25 1.09 -0.75 4.13 4.78 1jmbB1 VAL 24 HB 0.05 -0.11 -0.09 -0.04 2.12 1.93 1jmbB1 VAL 24 HG13 0.03 -0.00 0.05 -0.04 0.97 1.01 1jmbB1 VAL 24 HG23 0.07 0.11 -0.14 -0.04 0.95 0.95 1jmbB1 LYS 25 H 0.05 0.34 0.14 -0.55 8.42 8.40 1jmbB1 LYS 25 HA 0.03 0.08 0.42 -0.75 4.32 4.09 1jmbB1 LYS 25 HB2 0.01 -0.07 0.14 -0.04 1.87 1.92 1jmbB1 LYS 25 HB3 0.02 0.06 -0.11 -0.04 1.79 1.72 1jmbB1 LYS 25 HG2 0.02 0.13 -0.44 -0.04 1.46 1.12 1jmbB1 LYS 25 HG3 0.01 -0.05 0.16 -0.04 1.46 1.55 1jmbB1 LYS 25 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 1jmbB1 LYS 25 HD3 0.01 0.00 -0.06 -0.04 1.68 1.59 1jmbB1 LYS 25 HE2 0.01 0.00 0.06 -0.04 2.99 3.02 1jmbB1 LYS 25 HE3 0.00 -0.04 0.04 -0.04 2.99 2.95 1jmbB1 LEU 26 H 0.03 0.14 0.02 -0.55 8.37 8.01 1jmbB1 LEU 26 HA 0.01 0.22 0.50 -0.75 4.35 4.33 1jmbB1 LEU 26 HB2 0.02 -0.13 0.15 -0.04 1.64 1.64 1jmbB1 LEU 26 HB3 0.01 -0.09 0.03 -0.04 1.64 1.54 1jmbB1 LEU 26 HG 0.03 0.05 -0.08 -0.04 1.64 1.59 1jmbB1 LEU 26 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1jmbB1 LEU 26 HD23 0.01 0.05 -0.06 -0.04 0.89 0.85 1jmbB1 PRO 27 HA -0.01 0.07 0.30 -0.51 4.44 4.29 1jmbB1 PRO 27 HB2 -0.01 0.02 -0.08 -0.04 2.28 2.17 1jmbB1 PRO 27 HB3 -0.01 0.06 0.09 -0.04 2.02 2.11 1jmbB1 PRO 27 HG2 -0.00 0.05 0.10 -0.04 2.03 2.13 1jmbB1 PRO 27 HG3 -0.00 0.10 0.11 -0.04 2.03 2.20 1jmbB1 PRO 27 HD2 0.00 0.08 0.27 -0.04 3.68 3.98 1jmbB1 PRO 27 HD3 0.00 0.39 0.36 -0.04 3.65 4.36 1jmbB1 VAL 28 H -0.01 0.12 -0.39 -0.55 8.24 7.42 1jmbB1 VAL 28 HA -0.03 0.09 0.44 -0.75 4.13 3.88 1jmbB1 VAL 28 HB -0.01 0.03 0.07 -0.04 2.12 2.17 1jmbB1 VAL 28 HG13 0.00 0.01 -0.10 -0.04 0.97 0.84 1jmbB1 VAL 28 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 1jmbB1 LEU 29 H -0.01 0.45 -0.13 -0.55 8.37 8.13 1jmbB1 LEU 29 HA -0.11 0.06 0.67 -0.75 4.35 4.22 1jmbB1 LEU 29 HB2 0.02 0.19 0.19 -0.04 1.64 2.00 1jmbB1 LEU 29 HB3 0.07 0.03 0.03 -0.04 1.64 1.73 1jmbB1 LEU 29 HG 0.04 -0.03 0.03 -0.04 1.64 1.63 1jmbB1 LEU 29 HD13 0.10 0.02 -0.10 -0.04 0.93 0.91 1jmbB1 LEU 29 HD23 0.12 -0.00 -0.06 -0.04 0.89 0.91 1jmbB1 ALA 30 H -0.03 0.25 -0.07 -0.55 8.40 8.00 1jmbB1 ALA 30 HA -0.06 0.02 0.63 -0.75 4.34 4.18 1jmbB1 ALA 30 HB3 -0.03 0.06 0.06 -0.04 1.41 1.46 1jmbB1 LYS 31 H -0.07 0.30 -0.29 -0.55 8.42 7.80 1jmbB1 LYS 31 HA -0.09 0.09 0.81 -0.75 4.32 4.38 1jmbB1 LYS 31 HB2 -0.05 0.00 0.08 -0.04 1.87 1.86 1jmbB1 LYS 31 HB3 -0.06 0.06 0.15 -0.04 1.79 1.90 1jmbB1 LYS 31 HG2 -0.08 0.06 -0.19 -0.04 1.46 1.20 1jmbB1 LYS 31 HG3 -0.06 -0.04 -0.06 -0.04 1.46 1.26 1jmbB1 LYS 31 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.62 1jmbB1 LYS 31 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.59 1jmbB1 LYS 31 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 1jmbB1 LYS 31 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1jmbB1 ILE 32 H -0.19 0.44 -0.05 -0.55 8.25 7.90 1jmbB1 ILE 32 HA -0.23 0.03 0.49 -0.75 4.18 3.71 1jmbB1 ILE 32 HB -0.60 0.12 0.27 -0.04 1.89 1.65 1jmbB1 ILE 32 HG12 -0.15 -0.04 0.06 -0.04 1.49 1.31 1jmbB1 ILE 32 HG13 -0.16 0.29 0.17 -0.04 1.21 1.47 1jmbB1 ILE 32 HG23 -0.87 -0.01 -0.04 -0.04 0.93 -0.03 1jmbB1 ILE 32 HD13 -0.07 -0.02 -0.00 -0.04 0.88 0.75 1jmbB1 LEU 33 H -0.29 0.57 -0.08 -0.55 8.37 8.01 1jmbB1 LEU 33 HA -0.18 -0.02 0.36 -0.75 4.35 3.75 1jmbB1 LEU 33 HB2 -0.15 0.28 0.18 -0.04 1.64 1.90 1jmbB1 LEU 33 HB3 -0.10 0.10 0.05 -0.04 1.64 1.65 1jmbB1 LEU 33 HG 0.01 0.00 -0.13 -0.04 1.64 1.48 1jmbB1 LEU 33 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 1jmbB1 LEU 33 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 1jmbB1 GLU 34 H -0.15 0.39 -0.31 -0.55 8.60 7.99 1jmbB1 GLU 34 HA -0.12 0.04 0.46 -0.75 4.29 3.91 1jmbB1 GLU 34 HB2 -0.11 0.21 0.19 -0.04 2.09 2.34 1jmbB1 GLU 34 HB3 -0.13 0.02 -0.10 -0.04 1.99 1.75 1jmbB1 GLU 34 HG2 -0.08 -0.04 0.03 -0.04 2.34 2.20 1jmbB1 GLU 34 HG3 -0.08 -0.02 0.06 -0.04 2.34 2.27 1jmbB1 ASP 35 H -0.23 0.44 -0.22 -0.55 8.40 7.85 1jmbB1 ASP 35 HA -0.32 0.04 0.48 -0.75 4.63 4.07 1jmbB1 ASP 35 HB2 -0.28 0.25 0.26 -0.04 2.71 2.90 1jmbB1 ASP 35 HB3 -0.47 -0.06 -0.00 -0.04 2.70 2.13 1jmbB1 GLU 36 H -0.33 0.51 -0.13 -0.55 8.60 8.10 1jmbB1 GLU 36 HA -0.38 -0.01 0.64 -0.75 4.29 3.78 1jmbB1 GLU 36 HB2 -0.12 0.16 0.13 -0.04 2.09 2.22 1jmbB1 GLU 36 HB3 -0.05 -0.01 0.09 -0.04 1.99 1.98 1jmbB1 GLU 36 HG2 -0.26 0.36 -0.24 -0.04 2.34 2.16 1jmbB1 GLU 36 HG3 0.02 -0.07 -0.12 -0.04 2.34 2.13 1jmbB1 GLU 37 H -0.20 0.49 -0.11 -0.55 8.60 8.24 1jmbB1 GLU 37 HA -0.10 -0.00 0.49 -0.75 4.29 3.93 1jmbB1 GLU 37 HB2 -0.14 0.09 0.30 -0.04 2.09 2.30 1jmbB1 GLU 37 HB3 -0.11 -0.03 0.04 -0.04 1.99 1.84 1jmbB1 GLU 37 HG2 -0.06 -0.04 0.06 -0.04 2.34 2.26 1jmbB1 GLU 37 HG3 -0.07 0.05 0.05 -0.04 2.34 2.32 1jmbB1 LYS 38 H -0.33 0.33 -0.50 -0.55 8.42 7.36 1jmbB1 LYS 38 HA -0.40 0.06 0.75 -0.75 4.32 3.98 1jmbB1 LYS 38 HB2 -0.33 -0.00 0.09 -0.04 1.87 1.59 1jmbB1 LYS 38 HB3 -0.46 0.10 0.23 -0.04 1.79 1.62 1jmbB1 LYS 38 HG2 -2.09 -0.04 -0.19 -0.04 1.46 -0.91 1jmbB1 LYS 38 HG3 -0.60 -0.03 0.04 -0.04 1.46 0.83 1jmbB1 LYS 38 HD2 -0.14 -0.02 -0.02 -0.04 1.69 1.46 1jmbB1 LYS 38 HD3 -0.14 -0.00 0.00 -0.04 1.68 1.50 1jmbB1 LYS 38 HE2 -0.33 0.03 0.10 -0.04 2.99 2.75 1jmbB1 LYS 38 HE3 -0.54 0.00 -0.01 -0.04 2.99 2.40 1jmbB1 HIS 39 H -0.37 0.68 0.11 -0.55 8.41 8.29 1jmbB1 HIS 39 HA -0.19 -0.00 0.56 -0.75 4.63 4.24 1jmbB1 HIS 39 HB2 -0.10 0.08 0.19 -0.04 3.26 3.39 1jmbB1 HIS 39 HB3 -0.01 -0.04 0.04 -0.04 3.20 3.15 1jmbB1 HIS 39 HD2 -0.00 -0.02 -0.01 -0.04 6.97 6.88 1jmbB1 HIS 39 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.63 1jmbB1 ILE 40 H -0.08 0.46 -0.44 -0.55 8.25 7.64 1jmbB1 ILE 40 HA 0.03 0.01 0.50 -0.75 4.18 3.96 1jmbB1 ILE 40 HB -0.05 0.16 0.16 -0.04 1.89 2.12 1jmbB1 ILE 40 HG12 0.02 -0.06 0.02 -0.04 1.49 1.43 1jmbB1 ILE 40 HG13 -0.00 0.14 -0.01 -0.04 1.21 1.30 1jmbB1 ILE 40 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.71 1jmbB1 ILE 40 HD13 0.00 -0.03 -0.11 -0.04 0.88 0.70 1jmbB1 GLU 41 H -0.12 0.46 -0.11 -0.55 8.60 8.29 1jmbB1 GLU 41 HA 0.02 0.02 0.46 -0.75 4.29 4.03 1jmbB1 GLU 41 HB2 -0.16 0.15 0.26 -0.04 2.09 2.29 1jmbB1 GLU 41 HB3 -0.00 -0.01 0.00 -0.04 1.99 1.94 1jmbB1 GLU 41 HG2 0.02 -0.03 0.05 -0.04 2.34 2.34 1jmbB1 GLU 41 HG3 -0.03 -0.01 0.06 -0.04 2.34 2.32 1jmbB1 TRP 42 H -0.14 0.65 -0.10 -0.55 7.97 7.83 1jmbB1 TRP 42 HA 0.01 0.05 0.45 -0.75 4.62 4.37 1jmbB1 TRP 42 HB2 0.02 0.08 0.12 -0.04 3.23 3.41 1jmbB1 TRP 42 HB3 0.00 -0.05 -0.02 -0.04 3.23 3.12 1jmbB1 TRP 42 HD1 0.02 -0.03 -0.06 -0.04 7.22 7.10 1jmbB1 TRP 42 HE1 0.02 -0.02 -0.01 -0.04 10.20 10.15 1jmbB1 TRP 42 HE3 -0.05 -0.01 -0.01 -0.04 7.59 7.48 1jmbB1 TRP 42 HZ2 0.03 -0.01 -0.02 -0.04 7.44 7.40 1jmbB1 TRP 42 HZ3 -0.04 -0.02 -0.02 -0.04 7.13 7.01 1jmbB1 TRP 42 HH2 0.05 -0.02 -0.02 -0.04 7.19 7.16 1jmbB1 LEU 43 H 0.18 0.58 -0.22 -0.55 8.37 8.36 1jmbB1 LEU 43 HA 0.10 0.02 0.45 -0.75 4.35 4.16 1jmbB1 LEU 43 HB2 0.06 0.10 0.13 -0.04 1.64 1.89 1jmbB1 LEU 43 HB3 0.04 -0.07 0.03 -0.04 1.64 1.60 1jmbB1 LEU 43 HG 0.13 0.15 0.07 -0.04 1.64 1.96 1jmbB1 LEU 43 HD13 0.06 -0.03 -0.20 -0.04 0.93 0.72 1jmbB1 LEU 43 HD23 0.05 -0.02 0.01 -0.04 0.89 0.90 1jmbB1 GLU 44 H 0.08 0.59 -0.20 -0.55 8.60 8.52 1jmbB1 GLU 44 HA 0.03 -0.01 0.42 -0.75 4.29 3.98 1jmbB1 GLU 44 HB2 0.04 0.11 0.12 -0.04 2.09 2.32 1jmbB1 GLU 44 HB3 0.03 -0.02 -0.15 -0.04 1.99 1.81 1jmbB1 GLU 44 HG2 0.01 -0.09 0.04 -0.04 2.34 2.26 1jmbB1 GLU 44 HG3 0.02 0.03 -0.00 -0.04 2.34 2.34 1jmbB1 THR 45 H 0.10 0.33 -0.44 -0.55 8.28 7.72 1jmbB1 THR 45 HA 0.05 0.04 0.42 -0.75 4.39 4.14 1jmbB1 THR 45 HB 0.10 0.20 0.14 -0.04 4.32 4.71 1jmbB1 THR 45 HG23 0.04 -0.03 -0.05 -0.04 1.22 1.13 1jmbB1 ILE 46 H 0.05 0.24 -0.20 -0.55 8.25 7.78 1jmbB1 ILE 46 HA 0.00 0.08 0.62 -0.75 4.18 4.13 1jmbB1 ILE 46 HB 0.01 0.05 0.16 -0.04 1.89 2.07 1jmbB1 ILE 46 HG12 -0.00 -0.02 -0.02 -0.04 1.49 1.40 1jmbB1 ILE 46 HG13 0.04 0.19 0.11 -0.04 1.21 1.52 1jmbB1 ILE 46 HG23 -0.02 -0.03 0.01 -0.04 0.93 0.85 1jmbB1 ILE 46 HD13 0.01 -0.05 -0.00 -0.04 0.88 0.80 1jmbB1 LEU 47 H 0.00 0.25 -0.31 -0.55 8.37 7.77 1jmbB1 LEU 47 HA -0.02 0.06 0.61 -0.75 4.35 4.23 1jmbB1 LEU 47 HB2 -0.00 0.15 0.08 -0.04 1.64 1.83 1jmbB1 LEU 47 HB3 -0.01 -0.32 0.19 -0.04 1.64 1.45 1jmbB1 LEU 47 HG -0.04 0.02 -0.05 -0.04 1.64 1.52 1jmbB1 LEU 47 HD13 -0.02 -0.01 -0.19 -0.04 0.93 0.66 1jmbB1 LEU 47 HD23 -0.07 -0.04 -0.02 -0.04 0.89 0.72 1jmbB1 GLY 48 H -0.01 0.02 0.03 -0.55 8.43 7.92 1jmbB1 GLY 48 HA2 -0.00 0.01 0.24 -0.51 4.01 3.75 1jmbB1 GLY 48 HA3 0.00 -0.02 0.17 -0.51 4.01 3.66