============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 5 1.000 1.944 12.944 -14.679 -99.200 -91.000 TYR 20 0.840 5.488 1.942 -5.517 -99.200 -91.000 HIS 21 0.900 7.202 -3.672 1.345 -99.200 -91.000 TRP 28 1.040 3.044 -2.894 4.384 -99.200 -91.000 TRP6 28 1.020 4.715 -2.712 6.041 -99.200 -91.000 TYR 36 0.840 -5.559 -3.026 -0.044 -99.200 -91.000 TYR 44 0.840 -4.658 -9.961 -8.301 -99.200 -91.000 HIS 63 0.900 9.197 6.489 9.798 -99.200 -91.000 HIS 64 0.900 6.007 9.417 3.374 -99.200 -91.000 HIS 65 0.900 6.476 1.446 4.225 -99.200 -91.000 HIS 66 0.900 13.754 0.794 1.047 -99.200 -91.000 HIS 67 0.900 8.776 8.553 -0.426 -99.200 -91.000 HIS 68 0.900 14.355 8.680 4.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jr6A1 MET 1 HA 0.07 -0.01 0.12 -0.75 4.52 3.95 2jr6A1 MET 1 HB2 0.06 -0.01 -0.00 -0.04 2.15 2.16 2jr6A1 MET 1 HB3 0.13 0.01 0.12 -0.04 2.03 2.25 2jr6A1 MET 1 HG2 0.04 0.00 0.04 -0.04 2.63 2.68 2jr6A1 MET 1 HG3 0.03 -0.01 0.04 -0.04 2.56 2.58 2jr6A1 MET 1 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 2jr6A1 GLU 2 H 0.03 0.27 0.03 -0.55 8.60 8.38 2jr6A1 GLU 2 HA 0.11 0.13 0.52 -0.75 4.29 4.30 2jr6A1 GLU 2 HB2 -0.03 -0.09 0.17 -0.04 2.09 2.11 2jr6A1 GLU 2 HB3 -0.17 0.03 0.09 -0.04 1.99 1.89 2jr6A1 GLU 2 HG2 0.01 -0.00 0.15 -0.04 2.34 2.46 2jr6A1 GLU 2 HG3 -0.03 -0.02 0.09 -0.04 2.34 2.34 2jr6A1 LYS 3 H 0.30 0.83 0.14 -0.55 8.42 9.14 2jr6A1 LYS 3 HA 0.15 -0.01 0.49 -0.75 4.32 4.20 2jr6A1 LYS 3 HB2 0.06 -0.02 0.11 -0.04 1.87 1.98 2jr6A1 LYS 3 HB3 0.08 0.07 0.07 -0.04 1.79 1.97 2jr6A1 LYS 3 HG2 0.08 -0.02 -0.25 -0.04 1.46 1.23 2jr6A1 LYS 3 HG3 0.06 0.06 -0.10 -0.04 1.46 1.45 2jr6A1 LYS 3 HD2 0.04 0.01 -0.06 -0.04 1.69 1.64 2jr6A1 LYS 3 HD3 0.04 0.00 -0.04 -0.04 1.68 1.64 2jr6A1 LYS 3 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 2jr6A1 LYS 3 HE3 0.04 0.01 -0.07 -0.04 2.99 2.92 2jr6A1 LYS 4 H 0.06 0.19 0.18 -0.55 8.42 8.30 2jr6A1 LYS 4 HA -0.02 0.37 0.24 -0.75 4.32 4.15 2jr6A1 LYS 4 HB2 -0.17 0.27 0.29 -0.04 1.87 2.22 2jr6A1 LYS 4 HB3 -0.15 -0.00 0.23 -0.04 1.79 1.83 2jr6A1 LYS 4 HG2 -0.03 0.06 0.09 -0.04 1.46 1.54 2jr6A1 LYS 4 HG3 -0.01 -0.10 -0.14 -0.04 1.46 1.17 2jr6A1 LYS 4 HD2 -0.05 0.02 -0.03 -0.04 1.69 1.59 2jr6A1 LYS 4 HD3 -0.06 0.00 0.03 -0.04 1.68 1.61 2jr6A1 LYS 4 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2jr6A1 LYS 4 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2jr6A1 PHE 5 H 0.18 -0.13 -0.62 -0.55 8.34 7.22 2jr6A1 PHE 5 HA 0.01 0.30 0.80 -0.75 4.62 4.97 2jr6A1 PHE 5 HB2 0.01 -0.14 -0.00 -0.04 3.15 2.98 2jr6A1 PHE 5 HB3 0.00 0.05 -0.05 -0.04 3.06 3.02 2jr6A1 PHE 5 HD2 0.01 -0.07 -0.02 -0.04 7.28 7.15 2jr6A1 PHE 5 HE2 0.00 0.10 0.01 -0.04 7.38 7.46 2jr6A1 PHE 5 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.24 2jr6A1 LEU 6 H 0.21 0.16 0.02 -0.55 8.37 8.21 2jr6A1 LEU 6 HA 0.06 0.25 0.74 -0.75 4.35 4.65 2jr6A1 LEU 6 HB2 0.02 0.04 0.12 -0.04 1.64 1.78 2jr6A1 LEU 6 HB3 0.06 0.02 0.06 -0.04 1.64 1.74 2jr6A1 LEU 6 HG 0.09 -0.01 -0.29 -0.04 1.64 1.39 2jr6A1 LEU 6 HD13 0.02 0.01 -0.01 -0.04 0.93 0.92 2jr6A1 LEU 6 HD23 0.10 -0.05 0.03 -0.04 0.89 0.93 2jr6A1 ASP 7 H 0.11 -0.09 -0.32 -0.55 8.40 7.56 2jr6A1 ASP 7 HA 0.12 0.22 0.71 -0.75 4.63 4.93 2jr6A1 ASP 7 HB2 0.12 0.12 0.12 -0.04 2.71 3.03 2jr6A1 ASP 7 HB3 0.09 -0.59 0.33 -0.04 2.70 2.48 2jr6A1 ILE 8 H 0.06 0.38 -0.52 -0.55 8.25 7.62 2jr6A1 ILE 8 HA 0.03 0.18 0.52 -0.75 4.18 4.16 2jr6A1 ILE 8 HB 0.00 0.01 0.10 -0.04 1.89 1.96 2jr6A1 ILE 8 HG12 0.03 -0.05 -0.49 -0.04 1.49 0.94 2jr6A1 ILE 8 HG13 0.02 -0.02 -0.24 -0.04 1.21 0.93 2jr6A1 ILE 8 HG23 -0.03 -0.05 -0.26 -0.04 0.93 0.55 2jr6A1 ILE 8 HD13 -0.00 0.01 -0.06 -0.04 0.88 0.79 2jr6A1 LEU 9 H 0.08 0.05 -0.02 -0.55 8.37 7.93 2jr6A1 LEU 9 HA 0.03 0.09 0.46 -0.75 4.35 4.17 2jr6A1 LEU 9 HB2 0.13 0.02 0.12 -0.04 1.64 1.87 2jr6A1 LEU 9 HB3 0.08 0.02 -0.06 -0.04 1.64 1.63 2jr6A1 LEU 9 HG 0.08 0.01 0.13 -0.04 1.64 1.82 2jr6A1 LEU 9 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 2jr6A1 LEU 9 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 2jr6A1 VAL 10 H 0.02 0.22 0.20 -0.55 8.24 8.13 2jr6A1 VAL 10 HA 0.06 0.27 0.72 -0.75 4.13 4.43 2jr6A1 VAL 10 HB 0.03 -0.07 -0.18 -0.04 2.12 1.85 2jr6A1 VAL 10 HG13 0.03 -0.01 -0.43 -0.04 0.97 0.52 2jr6A1 VAL 10 HG23 0.01 0.03 -0.11 -0.04 0.95 0.84 2jr6A1 CYS 11 H 0.07 0.39 0.02 -0.55 8.50 8.43 2jr6A1 CYS 11 HA -0.03 0.16 0.44 -0.75 4.58 4.40 2jr6A1 CYS 11 HB2 0.08 -0.35 0.07 -0.04 2.97 2.73 2jr6A1 CYS 11 HB3 0.14 0.01 0.06 -0.04 2.97 3.13 2jr6A1 PRO 12 HA -0.03 0.16 0.36 -0.51 4.44 4.42 2jr6A1 PRO 12 HB2 -0.03 0.05 -0.00 -0.04 2.28 2.26 2jr6A1 PRO 12 HB3 -0.08 0.05 0.10 -0.04 2.02 2.06 2jr6A1 PRO 12 HG2 -0.02 0.00 0.07 -0.04 2.03 2.04 2jr6A1 PRO 12 HG3 -0.18 0.10 0.10 -0.04 2.03 2.01 2jr6A1 PRO 12 HD2 -0.09 0.00 0.19 -0.04 3.68 3.74 2jr6A1 PRO 12 HD3 -0.33 0.21 0.19 -0.04 3.65 3.67 2jr6A1 VAL 13 H 0.03 -0.06 -0.26 -0.55 8.24 7.41 2jr6A1 VAL 13 HA 0.02 0.27 0.80 -0.75 4.13 4.46 2jr6A1 VAL 13 HB 0.06 -0.14 0.11 -0.04 2.12 2.11 2jr6A1 VAL 13 HG13 0.03 0.03 -0.10 -0.04 0.97 0.88 2jr6A1 VAL 13 HG23 0.04 0.01 -0.07 -0.04 0.95 0.89 2jr6A1 THR 14 H 0.06 0.01 0.02 -0.55 8.28 7.82 2jr6A1 THR 14 HA 0.03 0.18 0.36 -0.75 4.39 4.21 2jr6A1 THR 14 HB 0.04 0.03 -0.00 -0.04 4.32 4.35 2jr6A1 THR 14 HG23 0.04 0.09 -0.02 -0.04 1.22 1.28 2jr6A1 LYS 15 H 0.04 -0.10 -0.42 -0.55 8.42 7.38 2jr6A1 LYS 15 HA 0.03 0.29 0.22 -0.75 4.32 4.11 2jr6A1 LYS 15 HB2 0.02 0.15 -0.20 -0.04 1.87 1.79 2jr6A1 LYS 15 HB3 0.01 -0.05 0.10 -0.04 1.79 1.81 2jr6A1 LYS 15 HG2 0.01 0.11 -0.14 -0.04 1.46 1.39 2jr6A1 LYS 15 HG3 0.01 0.09 -0.59 -0.04 1.46 0.94 2jr6A1 LYS 15 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.53 2jr6A1 LYS 15 HD3 0.01 -0.06 -0.06 -0.04 1.68 1.53 2jr6A1 LYS 15 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2jr6A1 LYS 15 HE3 0.01 0.09 -0.04 -0.04 2.99 3.01 2jr6A1 GLY 16 H 0.05 -0.15 -0.43 -0.55 8.43 7.36 2jr6A1 GLY 16 HA2 0.04 0.20 0.63 -0.51 4.01 4.37 2jr6A1 GLY 16 HA3 0.05 -0.03 0.26 -0.51 4.01 3.77 2jr6A1 ARG 17 H 0.05 0.07 0.14 -0.55 8.46 8.17 2jr6A1 ARG 17 HA 0.07 0.21 0.39 -0.75 4.34 4.25 2jr6A1 ARG 17 HB2 0.05 -0.05 0.14 -0.04 1.90 2.00 2jr6A1 ARG 17 HB3 0.07 0.02 -0.09 -0.04 1.80 1.76 2jr6A1 ARG 17 HG2 0.04 0.03 -0.00 -0.04 1.67 1.70 2jr6A1 ARG 17 HG3 0.05 -0.02 0.01 -0.04 1.67 1.67 2jr6A1 ARG 17 HD2 0.06 0.01 0.00 -0.04 3.22 3.25 2jr6A1 ARG 17 HD3 0.06 0.11 0.07 -0.04 3.22 3.42 2jr6A1 LEU 18 H 0.10 0.37 0.23 -0.55 8.37 8.52 2jr6A1 LEU 18 HA 0.17 0.20 0.86 -0.75 4.35 4.82 2jr6A1 LEU 18 HB2 0.15 0.07 -0.15 -0.04 1.64 1.67 2jr6A1 LEU 18 HB3 0.21 -0.07 -0.17 -0.04 1.64 1.58 2jr6A1 LEU 18 HG 0.14 0.06 -0.53 -0.04 1.64 1.27 2jr6A1 LEU 18 HD13 0.17 -0.03 -0.45 -0.04 0.93 0.57 2jr6A1 LEU 18 HD23 0.25 0.01 -0.24 -0.04 0.89 0.87 2jr6A1 GLU 19 H 0.17 0.29 0.18 -0.55 8.60 8.70 2jr6A1 GLU 19 HA 0.03 0.14 0.89 -0.75 4.29 4.59 2jr6A1 GLU 19 HB2 -0.15 0.09 0.05 -0.04 2.09 2.05 2jr6A1 GLU 19 HB3 -0.01 0.01 0.01 -0.04 1.99 1.97 2jr6A1 GLU 19 HG2 0.07 -0.01 0.08 -0.04 2.34 2.44 2jr6A1 GLU 19 HG3 -0.21 0.03 0.12 -0.04 2.34 2.24 2jr6A1 TYR 20 H -0.22 0.13 0.12 -0.55 8.29 7.76 2jr6A1 TYR 20 HA 0.11 0.28 0.73 -0.75 4.56 4.93 2jr6A1 TYR 20 HB2 0.03 0.01 -0.13 -0.04 3.06 2.93 2jr6A1 TYR 20 HB3 0.07 -0.01 -0.09 -0.04 2.98 2.90 2jr6A1 TYR 20 HD2 0.03 -0.02 -0.16 -0.04 7.15 6.96 2jr6A1 TYR 20 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.80 2jr6A1 HIS 21 H 0.22 0.48 0.28 -0.55 8.41 8.84 2jr6A1 HIS 21 HA -0.02 0.16 0.82 -0.75 4.63 4.83 2jr6A1 HIS 21 HB2 -0.16 -0.02 0.11 -0.04 3.26 3.16 2jr6A1 HIS 21 HB3 -0.12 0.10 -0.03 -0.04 3.20 3.11 2jr6A1 HIS 21 HD2 -0.35 0.33 0.19 -0.04 6.97 7.10 2jr6A1 HIS 21 HE1 -0.17 -0.01 -0.00 -0.04 7.75 7.52 2jr6A1 GLN 22 H 0.04 0.18 0.12 -0.55 8.47 8.26 2jr6A1 GLN 22 HA -0.04 0.08 0.38 -0.75 4.36 4.02 2jr6A1 GLN 22 HB2 0.02 0.07 0.15 -0.04 2.15 2.34 2jr6A1 GLN 22 HB3 -0.02 -0.10 0.20 -0.04 2.02 2.06 2jr6A1 GLN 22 HG2 0.05 0.06 0.04 -0.04 2.40 2.51 2jr6A1 GLN 22 HG3 0.02 0.01 0.05 -0.04 2.39 2.42 2jr6A1 GLN 22 HE21 0.05 -0.01 -0.13 -0.04 6.97 6.84 2jr6A1 GLN 22 HE22 0.36 0.04 -0.21 -0.04 7.69 7.85 2jr6A1 ASP 23 H -0.05 0.18 0.11 -0.55 8.40 8.09 2jr6A1 ASP 23 HA -0.05 0.06 0.42 -0.75 4.63 4.30 2jr6A1 ASP 23 HB2 -0.06 -0.03 -0.09 -0.04 2.71 2.49 2jr6A1 ASP 23 HB3 -0.11 0.23 0.28 -0.04 2.70 3.05 2jr6A1 LYS 24 H -0.26 0.66 -0.08 -0.55 8.42 8.18 2jr6A1 LYS 24 HA -0.05 0.22 0.88 -0.75 4.32 4.62 2jr6A1 LYS 24 HB2 -0.22 0.02 0.07 -0.04 1.87 1.70 2jr6A1 LYS 24 HB3 -0.01 0.02 0.07 -0.04 1.79 1.82 2jr6A1 LYS 24 HG2 -0.01 0.05 -0.05 -0.04 1.46 1.42 2jr6A1 LYS 24 HG3 -0.04 -0.04 -0.08 -0.04 1.46 1.27 2jr6A1 LYS 24 HD2 0.13 -0.00 -0.01 -0.04 1.69 1.76 2jr6A1 LYS 24 HD3 0.08 0.02 -0.01 -0.04 1.68 1.73 2jr6A1 LYS 24 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 2jr6A1 LYS 24 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.96 2jr6A1 GLN 25 H -0.20 0.00 -0.21 -0.55 8.47 7.52 2jr6A1 GLN 25 HA -0.06 0.05 0.27 -0.75 4.36 3.86 2jr6A1 GLN 25 HB2 -0.01 0.25 0.23 -0.04 2.15 2.58 2jr6A1 GLN 25 HB3 -0.02 -0.10 0.17 -0.04 2.02 2.03 2jr6A1 GLN 25 HG2 -0.04 -0.00 -0.49 -0.04 2.40 1.83 2jr6A1 GLN 25 HG3 -0.02 0.00 -0.06 -0.04 2.39 2.26 2jr6A1 GLN 25 HE21 -0.03 0.10 -0.08 -0.04 6.97 6.92 2jr6A1 GLN 25 HE22 -0.02 -0.02 0.03 -0.04 7.69 7.63 2jr6A1 GLU 26 H -0.30 0.24 0.02 -0.55 8.60 8.01 2jr6A1 GLU 26 HA 0.15 0.28 0.79 -0.75 4.29 4.75 2jr6A1 GLU 26 HB2 0.28 -0.05 0.03 -0.04 2.09 2.30 2jr6A1 GLU 26 HB3 0.42 0.04 -0.12 -0.04 1.99 2.28 2jr6A1 GLU 26 HG2 0.02 -0.04 -0.32 -0.04 2.34 1.96 2jr6A1 GLU 26 HG3 0.24 -0.03 -0.08 -0.04 2.34 2.42 2jr6A1 LEU 27 H 0.27 0.86 0.32 -0.55 8.37 9.27 2jr6A1 LEU 27 HA 0.29 0.16 0.81 -0.75 4.35 4.86 2jr6A1 LEU 27 HB2 0.40 -0.08 0.12 -0.04 1.64 2.03 2jr6A1 LEU 27 HB3 0.34 0.01 -0.15 -0.04 1.64 1.80 2jr6A1 LEU 27 HG 0.19 0.05 -0.24 -0.04 1.64 1.61 2jr6A1 LEU 27 HD13 0.14 -0.00 -0.19 -0.04 0.93 0.84 2jr6A1 LEU 27 HD23 0.24 0.00 -0.24 -0.04 0.89 0.85 2jr6A1 TRP 28 H 0.40 0.34 0.16 -0.55 7.97 8.33 2jr6A1 TRP 28 HA 0.02 0.20 0.91 -0.75 4.62 4.99 2jr6A1 TRP 28 HB2 0.19 0.07 0.15 -0.04 3.23 3.60 2jr6A1 TRP 28 HB3 0.01 0.00 -0.08 -0.04 3.23 3.12 2jr6A1 TRP 28 HD1 0.06 0.03 -0.61 -0.04 7.22 6.66 2jr6A1 TRP 28 HE1 0.06 -0.00 -0.13 -0.04 10.20 10.09 2jr6A1 TRP 28 HE3 -0.54 0.05 -0.09 -0.04 7.59 6.97 2jr6A1 TRP 28 HZ2 -0.12 -0.02 -0.05 -0.04 7.44 7.21 2jr6A1 TRP 28 HZ3 -0.43 0.06 -0.04 -0.04 7.13 6.69 2jr6A1 TRP 28 HH2 -0.23 -0.03 -0.03 -0.04 7.19 6.85 2jr6A1 SER 29 H 0.02 0.61 0.26 -0.55 8.46 8.80 2jr6A1 SER 29 HA 0.13 0.21 0.94 -0.75 4.49 5.01 2jr6A1 SER 29 HB2 0.10 -0.16 -0.01 -0.04 3.95 3.83 2jr6A1 SER 29 HB3 0.19 0.11 -0.20 -0.04 3.93 3.99 2jr6A1 ARG 30 H 0.05 0.28 0.16 -0.55 8.46 8.41 2jr6A1 ARG 30 HA -0.06 0.16 0.78 -0.75 4.34 4.46 2jr6A1 ARG 30 HB2 -0.01 0.08 0.11 -0.04 1.90 2.04 2jr6A1 ARG 30 HB3 0.01 0.02 0.10 -0.04 1.80 1.88 2jr6A1 ARG 30 HG2 -0.05 -0.06 0.12 -0.04 1.67 1.64 2jr6A1 ARG 30 HG3 -0.04 0.18 0.03 -0.04 1.67 1.81 2jr6A1 ARG 30 HD2 -0.01 0.06 -0.06 -0.04 3.22 3.16 2jr6A1 ARG 30 HD3 -0.01 -0.04 -0.29 -0.04 3.22 2.84 2jr6A1 GLN 31 H 0.03 0.07 0.04 -0.55 8.47 8.06 2jr6A1 GLN 31 HA 0.01 0.17 0.39 -0.75 4.36 4.17 2jr6A1 GLN 31 HB2 0.03 0.07 0.08 -0.04 2.15 2.29 2jr6A1 GLN 31 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 2jr6A1 GLN 31 HG2 0.07 -0.02 -0.18 -0.04 2.40 2.22 2jr6A1 GLN 31 HG3 0.06 -0.06 -0.06 -0.04 2.39 2.29 2jr6A1 GLN 31 HE21 0.10 -0.15 -0.21 -0.04 6.97 6.68 2jr6A1 GLN 31 HE22 0.11 0.70 -0.02 -0.04 7.69 8.43 2jr6A1 ALA 32 H 0.01 -0.06 -0.61 -0.55 8.40 7.20 2jr6A1 ALA 32 HA 0.02 0.26 0.84 -0.75 4.34 4.71 2jr6A1 ALA 32 HB3 0.06 -0.01 -0.05 -0.04 1.41 1.37 2jr6A1 LYS 33 H -0.04 -0.07 -0.30 -0.55 8.42 7.46 2jr6A1 LYS 33 HA -0.11 0.03 0.40 -0.75 4.32 3.89 2jr6A1 LYS 33 HB2 -0.06 0.21 0.07 -0.04 1.87 2.05 2jr6A1 LYS 33 HB3 -0.08 -0.05 0.24 -0.04 1.79 1.85 2jr6A1 LYS 33 HG2 -0.06 0.01 0.04 -0.04 1.46 1.40 2jr6A1 LYS 33 HG3 -0.04 0.01 -0.33 -0.04 1.46 1.07 2jr6A1 LYS 33 HD2 -0.04 -0.01 -0.05 -0.04 1.69 1.56 2jr6A1 LYS 33 HD3 -0.04 0.01 -0.07 -0.04 1.68 1.55 2jr6A1 LYS 33 HE2 -0.06 0.01 0.04 -0.04 2.99 2.94 2jr6A1 LYS 33 HE3 -0.06 -0.03 0.00 -0.04 2.99 2.86 2jr6A1 LEU 34 H -0.13 0.08 -0.14 -0.55 8.37 7.63 2jr6A1 LEU 34 HA -0.18 0.15 1.01 -0.75 4.35 4.57 2jr6A1 LEU 34 HB2 -0.36 -0.14 -0.18 -0.04 1.64 0.92 2jr6A1 LEU 34 HB3 -0.32 0.09 -0.08 -0.04 1.64 1.29 2jr6A1 LEU 34 HG -0.07 0.28 -0.43 -0.04 1.64 1.38 2jr6A1 LEU 34 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.74 2jr6A1 LEU 34 HD23 -0.07 0.03 -0.20 -0.04 0.89 0.60 2jr6A1 ALA 35 H -0.25 0.85 0.30 -0.55 8.40 8.76 2jr6A1 ALA 35 HA -0.09 0.30 0.96 -0.75 4.34 4.75 2jr6A1 ALA 35 HB3 0.03 -0.02 -0.07 -0.04 1.41 1.31 2jr6A1 TYR 36 H 0.12 0.48 0.28 -0.55 8.29 8.62 2jr6A1 TYR 36 HA 0.10 0.29 0.96 -0.75 4.56 5.16 2jr6A1 TYR 36 HB2 0.11 -0.09 -0.02 -0.04 3.06 3.02 2jr6A1 TYR 36 HB3 0.09 0.05 -0.16 -0.04 2.98 2.93 2jr6A1 TYR 36 HD2 0.09 0.07 -0.10 -0.04 7.15 7.17 2jr6A1 TYR 36 HE2 0.06 0.00 -0.14 -0.04 6.85 6.72 2jr6A1 PRO 37 HA 0.14 0.18 0.73 -0.51 4.44 4.98 2jr6A1 PRO 37 HB2 0.18 0.01 -0.01 -0.04 2.28 2.41 2jr6A1 PRO 37 HB3 0.13 0.06 0.10 -0.04 2.02 2.26 2jr6A1 PRO 37 HG2 0.27 -0.09 0.17 -0.04 2.03 2.34 2jr6A1 PRO 37 HG3 0.14 0.24 0.14 -0.04 2.03 2.51 2jr6A1 PRO 37 HD2 0.29 0.20 0.27 -0.04 3.68 4.40 2jr6A1 PRO 37 HD3 0.20 0.26 0.30 -0.04 3.65 4.38 2jr6A1 ILE 38 H 0.08 0.58 0.30 -0.55 8.25 8.66 2jr6A1 ILE 38 HA -0.02 0.14 0.79 -0.75 4.18 4.33 2jr6A1 ILE 38 HB -0.00 0.16 0.17 -0.04 1.89 2.17 2jr6A1 ILE 38 HG12 0.07 0.02 -0.36 -0.04 1.49 1.18 2jr6A1 ILE 38 HG13 0.00 -0.03 -0.19 -0.04 1.21 0.95 2jr6A1 ILE 38 HG23 -0.07 -0.06 -0.29 -0.04 0.93 0.47 2jr6A1 ILE 38 HD13 -0.04 -0.01 -0.19 -0.04 0.88 0.60 2jr6A1 LYS 39 H -0.10 0.69 0.00 -0.55 8.42 8.46 2jr6A1 LYS 39 HA 0.04 0.23 0.99 -0.75 4.32 4.82 2jr6A1 LYS 39 HB2 0.25 0.05 0.03 -0.04 1.87 2.16 2jr6A1 LYS 39 HB3 -0.01 0.02 0.25 -0.04 1.79 2.01 2jr6A1 LYS 39 HG2 0.05 -0.02 -0.06 -0.04 1.46 1.39 2jr6A1 LYS 39 HG3 0.09 0.02 0.03 -0.04 1.46 1.56 2jr6A1 LYS 39 HD2 0.27 0.02 0.01 -0.04 1.69 1.94 2jr6A1 LYS 39 HD3 0.20 -0.01 0.02 -0.04 1.68 1.85 2jr6A1 LYS 39 HE2 0.07 0.01 -0.01 -0.04 2.99 3.02 2jr6A1 LYS 39 HE3 0.08 -0.00 -0.01 -0.04 2.99 3.02 2jr6A1 ASP 40 H -0.02 0.34 -0.13 -0.55 8.40 8.04 2jr6A1 ASP 40 HA -0.03 0.04 0.24 -0.75 4.63 4.12 2jr6A1 ASP 40 HB2 -0.01 -0.02 -0.17 -0.04 2.71 2.47 2jr6A1 ASP 40 HB3 -0.02 0.16 -0.06 -0.04 2.70 2.73 2jr6A1 GLY 41 H -0.07 -0.03 -0.59 -0.55 8.43 7.18 2jr6A1 GLY 41 HA2 -0.10 -0.01 0.20 -0.51 4.01 3.59 2jr6A1 GLY 41 HA3 -0.07 0.25 0.87 -0.51 4.01 4.55 2jr6A1 ILE 42 H -0.11 0.23 -0.41 -0.55 8.25 7.41 2jr6A1 ILE 42 HA -0.18 0.26 0.90 -0.75 4.18 4.40 2jr6A1 ILE 42 HB -0.26 -0.01 0.23 -0.04 1.89 1.80 2jr6A1 ILE 42 HG12 -0.09 0.05 -0.17 -0.04 1.49 1.24 2jr6A1 ILE 42 HG13 -0.08 -0.04 -0.01 -0.04 1.21 1.04 2jr6A1 ILE 42 HG23 -0.51 -0.00 -0.08 -0.04 0.93 0.29 2jr6A1 ILE 42 HD13 -0.09 0.03 -0.08 -0.04 0.88 0.70 2jr6A1 PRO 43 HA -0.07 0.16 0.55 -0.51 4.44 4.56 2jr6A1 PRO 43 HB2 -0.09 -0.02 -0.08 -0.04 2.28 2.04 2jr6A1 PRO 43 HB3 -0.05 0.01 -0.02 -0.04 2.02 1.91 2jr6A1 PRO 43 HG2 -0.11 0.00 0.11 -0.04 2.03 2.00 2jr6A1 PRO 43 HG3 -0.08 0.06 0.03 -0.04 2.03 2.00 2jr6A1 PRO 43 HD2 -0.14 0.14 0.26 -0.04 3.68 3.90 2jr6A1 PRO 43 HD3 -0.11 0.17 -0.19 -0.04 3.65 3.49 2jr6A1 TYR 44 H 0.08 0.83 0.28 -0.55 8.29 8.93 2jr6A1 TYR 44 HA 0.01 0.16 0.95 -0.75 4.56 4.93 2jr6A1 TYR 44 HB2 0.06 0.12 0.25 -0.04 3.06 3.44 2jr6A1 TYR 44 HB3 0.05 -0.13 0.16 -0.04 2.98 3.02 2jr6A1 TYR 44 HD2 0.02 -0.02 -0.01 -0.04 7.15 7.10 2jr6A1 TYR 44 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.78 2jr6A1 MET 45 H 0.01 0.33 -0.17 -0.55 8.47 8.08 2jr6A1 MET 45 HA 0.13 0.16 0.57 -0.75 4.52 4.62 2jr6A1 MET 45 HB2 -0.37 -0.03 0.16 -0.04 2.15 1.87 2jr6A1 MET 45 HB3 -0.48 0.01 0.01 -0.04 2.03 1.53 2jr6A1 MET 45 HG2 -0.04 -0.02 -0.08 -0.04 2.63 2.44 2jr6A1 MET 45 HG3 -0.14 0.00 0.04 -0.04 2.56 2.42 2jr6A1 MET 45 HE3 -0.14 -0.00 -0.04 -0.04 2.10 1.87 2jr6A1 LEU 46 H 0.17 0.24 -0.94 -0.55 8.37 7.29 2jr6A1 LEU 46 HA 0.07 0.16 0.56 -0.75 4.35 4.39 2jr6A1 LEU 46 HB2 0.07 -0.01 0.03 -0.04 1.64 1.69 2jr6A1 LEU 46 HB3 0.05 -0.04 0.06 -0.04 1.64 1.67 2jr6A1 LEU 46 HG 0.20 -0.06 -0.07 -0.04 1.64 1.68 2jr6A1 LEU 46 HD13 0.09 0.02 -0.00 -0.04 0.93 1.00 2jr6A1 LEU 46 HD23 0.07 0.03 -0.10 -0.04 0.89 0.85 2jr6A1 GLU 47 H 0.05 0.16 0.17 -0.55 8.60 8.44 2jr6A1 GLU 47 HA 0.06 0.13 0.29 -0.75 4.29 4.02 2jr6A1 GLU 47 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 2jr6A1 GLU 47 HB3 0.03 0.07 0.06 -0.04 1.99 2.10 2jr6A1 GLU 47 HG2 0.03 -0.06 0.15 -0.04 2.34 2.43 2jr6A1 GLU 47 HG3 0.03 0.03 0.06 -0.04 2.34 2.41 2jr6A1 ASN 48 H 0.02 -0.01 -0.21 -0.55 8.53 7.78 2jr6A1 ASN 48 HA 0.01 0.13 0.36 -0.75 4.76 4.51 2jr6A1 ASN 48 HB2 -0.00 -0.03 0.07 -0.04 2.88 2.88 2jr6A1 ASN 48 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.72 2jr6A1 ASN 48 HD21 -0.00 -0.02 0.03 -0.04 7.03 6.99 2jr6A1 ASN 48 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.70 2jr6A1 GLU 49 H 0.03 0.05 -0.30 -0.55 8.60 7.84 2jr6A1 GLU 49 HA 0.01 0.16 0.61 -0.75 4.29 4.31 2jr6A1 GLU 49 HB2 0.05 -0.03 0.09 -0.04 2.09 2.15 2jr6A1 GLU 49 HB3 0.01 0.02 0.13 -0.04 1.99 2.11 2jr6A1 GLU 49 HG2 -0.10 0.06 -0.07 -0.04 2.34 2.19 2jr6A1 GLU 49 HG3 -0.07 -0.14 -0.11 -0.04 2.34 1.97 2jr6A1 ALA 50 H 0.09 0.36 -0.07 -0.55 8.40 8.23 2jr6A1 ALA 50 HA 0.11 0.12 0.80 -0.75 4.34 4.61 2jr6A1 ALA 50 HB3 0.16 -0.05 -0.05 -0.04 1.41 1.43 2jr6A1 ARG 51 H -0.02 0.45 0.37 -0.55 8.46 8.72 2jr6A1 ARG 51 HA -0.02 0.22 0.92 -0.75 4.34 4.70 2jr6A1 ARG 51 HB2 -0.02 0.05 0.08 -0.04 1.90 1.96 2jr6A1 ARG 51 HB3 0.00 0.01 -0.00 -0.04 1.80 1.77 2jr6A1 ARG 51 HG2 -0.00 -0.06 0.09 -0.04 1.67 1.65 2jr6A1 ARG 51 HG3 0.03 -0.07 0.00 -0.04 1.67 1.58 2jr6A1 ARG 51 HD2 0.04 0.07 0.04 -0.04 3.22 3.33 2jr6A1 ARG 51 HD3 0.05 0.09 0.32 -0.04 3.22 3.63 2jr6A1 PRO 52 HA -0.12 0.16 0.77 -0.51 4.44 4.74 2jr6A1 PRO 52 HB2 -0.08 0.08 0.06 -0.04 2.28 2.30 2jr6A1 PRO 52 HB3 -0.06 0.04 0.15 -0.04 2.02 2.11 2jr6A1 PRO 52 HG2 -0.05 -0.03 0.04 -0.04 2.03 1.94 2jr6A1 PRO 52 HG3 -0.04 0.02 0.09 -0.04 2.03 2.06 2jr6A1 PRO 52 HD2 -0.04 0.06 0.25 -0.04 3.68 3.91 2jr6A1 PRO 52 HD3 -0.03 0.21 0.22 -0.04 3.65 4.01 2jr6A1 LEU 53 H -0.17 0.62 0.23 -0.55 8.37 8.51 2jr6A1 LEU 53 HA -0.26 0.13 0.78 -0.75 4.35 4.25 2jr6A1 LEU 53 HB2 -0.29 0.05 -0.11 -0.04 1.64 1.25 2jr6A1 LEU 53 HB3 -0.45 -0.08 -0.06 -0.04 1.64 1.01 2jr6A1 LEU 53 HG -0.38 0.01 -0.53 -0.04 1.64 0.70 2jr6A1 LEU 53 HD13 -0.64 -0.01 -0.20 -0.04 0.93 0.04 2jr6A1 LEU 53 HD23 -0.87 0.00 -0.12 -0.04 0.89 -0.14 2jr6A1 SER 54 H -0.24 0.09 0.13 -0.55 8.46 7.89 2jr6A1 SER 54 HA -0.11 0.28 0.75 -0.75 4.49 4.66 2jr6A1 SER 54 HB2 -0.09 -0.10 0.15 -0.04 3.95 3.87 2jr6A1 SER 54 HB3 -0.09 0.15 0.09 -0.04 3.93 4.05 2jr6A1 GLU 55 H -0.08 0.21 0.17 -0.55 8.60 8.34 2jr6A1 GLU 55 HA -0.09 0.15 0.34 -0.75 4.29 3.93 2jr6A1 GLU 55 HB2 -0.05 -0.04 0.17 -0.04 2.09 2.12 2jr6A1 GLU 55 HB3 -0.05 0.06 -0.03 -0.04 1.99 1.93 2jr6A1 GLU 55 HG2 -0.05 0.05 0.05 -0.04 2.34 2.34 2jr6A1 GLU 55 HG3 -0.05 0.02 0.08 -0.04 2.34 2.35 2jr6A1 GLU 56 H -0.08 0.08 -0.10 -0.55 8.60 7.95 2jr6A1 GLU 56 HA -0.05 0.12 0.41 -0.75 4.29 4.01 2jr6A1 GLU 56 HB2 -0.04 0.02 0.09 -0.04 2.09 2.12 2jr6A1 GLU 56 HB3 -0.07 -0.08 0.03 -0.04 1.99 1.83 2jr6A1 GLU 56 HG2 -0.02 0.03 -0.11 -0.04 2.34 2.19 2jr6A1 GLU 56 HG3 -0.02 0.03 0.00 -0.04 2.34 2.31 2jr6A1 GLU 57 H -0.19 0.01 -0.29 -0.55 8.60 7.58 2jr6A1 GLU 57 HA -0.30 0.09 0.34 -0.75 4.29 3.66 2jr6A1 GLU 57 HB2 -0.48 0.06 0.10 -0.04 2.09 1.72 2jr6A1 GLU 57 HB3 -1.28 0.07 -0.06 -0.04 1.99 0.68 2jr6A1 GLU 57 HG2 -0.31 0.07 -0.00 -0.04 2.34 2.05 2jr6A1 GLU 57 HG3 -0.21 -0.11 0.03 -0.04 2.34 2.01 2jr6A1 LEU 58 H -0.26 0.69 -0.12 -0.55 8.37 8.13 2jr6A1 LEU 58 HA -0.19 0.00 0.37 -0.75 4.35 3.78 2jr6A1 LEU 58 HB2 -0.12 0.07 0.12 -0.04 1.64 1.68 2jr6A1 LEU 58 HB3 -0.10 -0.01 -0.02 -0.04 1.64 1.47 2jr6A1 LEU 58 HG -0.20 0.21 -0.23 -0.04 1.64 1.38 2jr6A1 LEU 58 HD13 -0.10 -0.01 -0.11 -0.04 0.93 0.67 2jr6A1 LEU 58 HD23 -0.17 -0.01 0.00 -0.04 0.89 0.68 2jr6A1 LYS 59 H -0.10 0.68 -0.22 -0.55 8.42 8.23 2jr6A1 LYS 59 HA -0.04 0.03 0.43 -0.75 4.32 4.00 2jr6A1 LYS 59 HB2 -0.05 0.12 0.20 -0.04 1.87 2.10 2jr6A1 LYS 59 HB3 -0.02 -0.06 0.04 -0.04 1.79 1.71 2jr6A1 LYS 59 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.40 2jr6A1 LYS 59 HG3 -0.04 0.05 0.02 -0.04 1.46 1.45 2jr6A1 LYS 59 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.61 2jr6A1 LYS 59 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 2jr6A1 LYS 59 HE2 -0.04 -0.07 -0.48 -0.04 2.99 2.36 2jr6A1 LYS 59 HE3 -0.03 0.02 -0.09 -0.04 2.99 2.85 2jr6A1 ALA 60 H -0.08 0.37 -0.44 -0.55 8.40 7.70 2jr6A1 ALA 60 HA -0.04 0.05 0.57 -0.75 4.34 4.17 2jr6A1 ALA 60 HB3 0.03 -0.00 0.13 -0.04 1.41 1.53 2jr6A1 LEU 61 H -0.04 0.29 -0.94 -0.55 8.37 7.13 2jr6A1 LEU 61 HA 0.07 0.23 0.84 -0.75 4.35 4.74 2jr6A1 LEU 61 HB2 -0.02 0.28 0.12 -0.04 1.64 1.98 2jr6A1 LEU 61 HB3 0.05 -0.13 0.15 -0.04 1.64 1.68 2jr6A1 LEU 61 HG -0.02 0.29 -0.19 -0.04 1.64 1.67 2jr6A1 LEU 61 HD13 -0.08 -0.08 -0.19 -0.04 0.93 0.53 2jr6A1 LEU 61 HD23 0.44 0.01 -0.08 -0.04 0.89 1.22 2jr6A1 GLU 62 H -0.07 0.21 -0.30 -0.55 8.60 7.90 2jr6A1 GLU 62 HA 0.00 0.06 0.51 -0.75 4.29 4.11 2jr6A1 GLU 62 HB2 0.02 0.10 0.15 -0.04 2.09 2.31 2jr6A1 GLU 62 HB3 0.09 -0.01 0.04 -0.04 1.99 2.07 2jr6A1 GLU 62 HG2 0.10 -0.02 -0.07 -0.04 2.34 2.31 2jr6A1 GLU 62 HG3 0.04 -0.02 0.09 -0.04 2.34 2.41 2jr6A1 HIS 63 H -0.23 0.21 -0.34 -0.55 8.41 7.51 2jr6A1 HIS 63 HA -0.13 0.13 0.55 -0.75 4.63 4.43 2jr6A1 HIS 63 HB2 0.01 -0.08 0.10 -0.04 3.26 3.25 2jr6A1 HIS 63 HB3 -0.00 0.07 -0.18 -0.04 3.20 3.05 2jr6A1 HIS 63 HD2 0.03 -0.02 -0.15 -0.04 6.97 6.79 2jr6A1 HIS 63 HE1 0.07 -0.07 -0.02 -0.04 7.75 7.69 2jr6A1 HIS 64 H -0.03 0.10 0.09 -0.55 8.41 8.02 2jr6A1 HIS 64 HA -0.06 0.08 0.46 -0.75 4.63 4.35 2jr6A1 HIS 64 HB2 0.07 -0.03 0.09 -0.04 3.26 3.35 2jr6A1 HIS 64 HB3 -0.07 -0.01 -0.03 -0.04 3.20 3.05 2jr6A1 HIS 64 HD2 -0.07 -0.00 0.02 -0.04 6.97 6.88 2jr6A1 HIS 64 HE1 -0.14 0.02 -0.04 -0.04 7.75 7.55 2jr6A1 HIS 65 H -0.29 0.19 0.17 -0.55 8.41 7.93 2jr6A1 HIS 65 HA 0.06 0.14 0.96 -0.75 4.63 5.03 2jr6A1 HIS 65 HB2 -0.10 -0.03 0.04 -0.04 3.26 3.13 2jr6A1 HIS 65 HB3 -0.06 0.22 0.07 -0.04 3.20 3.39 2jr6A1 HIS 65 HD2 0.09 0.12 0.10 -0.04 6.97 7.24 2jr6A1 HIS 65 HE1 -0.60 0.03 -0.05 -0.04 7.75 7.09 2jr6A1 HIS 66 H 0.06 0.23 0.14 -0.55 8.41 8.30 2jr6A1 HIS 66 HA -0.10 0.09 0.30 -0.75 4.63 4.18 2jr6A1 HIS 66 HB2 -0.02 -0.04 -0.14 -0.04 3.26 3.03 2jr6A1 HIS 66 HB3 -0.05 0.20 0.13 -0.04 3.20 3.44 2jr6A1 HIS 66 HD2 -0.05 0.00 0.12 -0.04 6.97 7.00 2jr6A1 HIS 66 HE1 -0.02 -0.00 0.01 -0.04 7.75 7.69 2jr6A1 HIS 67 H 0.01 0.06 -0.49 -0.55 8.41 7.45 2jr6A1 HIS 67 HA -0.17 0.19 0.59 -0.75 4.63 4.49 2jr6A1 HIS 67 HB2 -0.11 -0.05 -0.12 -0.04 3.26 2.94 2jr6A1 HIS 67 HB3 -0.01 0.00 -0.12 -0.04 3.20 3.03 2jr6A1 HIS 67 HD2 -0.26 0.02 0.01 -0.04 6.97 6.69 2jr6A1 HIS 67 HE1 -0.17 -0.00 0.01 -0.04 7.75 7.55 2jr6A1 HIS 68 H -0.22 0.05 -0.24 -0.55 8.41 7.46 2jr6A1 HIS 68 HA -0.12 0.28 0.49 -0.75 4.63 4.52 2jr6A1 HIS 68 HB2 -0.03 0.04 0.03 -0.04 3.26 3.27 2jr6A1 HIS 68 HB3 0.02 0.05 -0.16 -0.04 3.20 3.06 2jr6A1 HIS 68 HD2 -0.01 0.02 0.00 -0.04 6.97 6.94 2jr6A1 HIS 68 HE1 0.02 0.04 0.00 -0.04 7.75 7.76