============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 2 0.900 -57.477 53.086 -27.494 -99.200 -91.000 TYR 8 0.840 -56.642 54.227 -34.275 -99.200 -91.000 TYR 11 0.840 -50.825 58.267 -40.800 -99.200 -91.000 TYR 14 0.840 -47.931 49.505 -46.783 -99.200 -91.000 PHE 58 1.000 -37.337 60.640 -14.451 -99.200 -91.000 PHE 60 1.000 -33.465 59.073 -22.131 -99.200 -91.000 TYR 68 0.840 -32.545 54.890 -14.043 -99.200 -91.000 HIS 69 0.900 -36.569 50.291 -15.896 -99.200 -91.000 PHE 77 1.000 -39.313 37.084 -26.086 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmoA11 GLY 1 HA2 0.03 -0.10 0.19 -0.51 4.01 3.62 2jmoA11 GLY 1 HA3 0.02 0.00 0.08 -0.51 4.01 3.60 2jmoA11 HIS 2 H 0.11 0.06 0.05 -0.55 8.41 8.08 2jmoA11 HIS 2 HA -0.05 0.01 0.39 -0.75 4.63 4.23 2jmoA11 HIS 2 HB2 -0.02 -0.02 0.14 -0.04 3.26 3.33 2jmoA11 HIS 2 HB3 -0.02 -0.00 0.12 -0.04 3.20 3.25 2jmoA11 HIS 2 HD2 -0.08 0.03 0.01 -0.04 6.97 6.88 2jmoA11 HIS 2 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.66 2jmoA11 MET 3 H -0.08 0.19 0.24 -0.55 8.47 8.27 2jmoA11 MET 3 HA -0.12 0.10 0.89 -0.75 4.52 4.64 2jmoA11 MET 3 HB2 -0.04 0.20 -0.04 -0.04 2.15 2.23 2jmoA11 MET 3 HB3 -0.06 0.02 -0.04 -0.04 2.03 1.91 2jmoA11 MET 3 HG2 -0.03 -0.02 -0.02 -0.04 2.63 2.51 2jmoA11 MET 3 HG3 -0.05 -0.08 0.09 -0.04 2.56 2.48 2jmoA11 MET 3 HE3 -0.01 -0.02 -0.03 -0.04 2.10 2.00 2jmoA11 GLY 4 H -0.14 0.12 0.08 -0.55 8.43 7.94 2jmoA11 GLY 4 HA2 -0.34 -0.07 0.33 -0.51 4.01 3.41 2jmoA11 GLY 4 HA3 -0.09 0.04 0.30 -0.51 4.01 3.75 2jmoA11 GLU 5 H -0.33 0.00 0.11 -0.55 8.60 7.84 2jmoA11 GLU 5 HA -0.08 0.18 0.65 -0.75 4.29 4.29 2jmoA11 GLU 5 HB2 -0.18 0.01 0.12 -0.04 2.09 2.00 2jmoA11 GLU 5 HB3 -0.06 -0.02 -0.02 -0.04 1.99 1.86 2jmoA11 GLU 5 HG2 -0.03 -0.04 0.08 -0.04 2.34 2.31 2jmoA11 GLU 5 HG3 -0.05 -0.01 0.14 -0.04 2.34 2.39 2jmoA11 GLU 6 H -0.02 0.11 0.12 -0.55 8.60 8.26 2jmoA11 GLU 6 HA 0.00 0.08 0.33 -0.75 4.29 3.95 2jmoA11 GLU 6 HB2 -0.00 0.01 0.16 -0.04 2.09 2.22 2jmoA11 GLU 6 HB3 0.00 -0.09 0.14 -0.04 1.99 2.01 2jmoA11 GLU 6 HG2 0.01 0.04 -0.04 -0.04 2.34 2.30 2jmoA11 GLU 6 HG3 0.00 0.00 0.03 -0.04 2.34 2.34 2jmoA11 GLN 7 H 0.02 0.04 -0.12 -0.55 8.47 7.86 2jmoA11 GLN 7 HA 0.04 0.19 0.86 -0.75 4.36 4.70 2jmoA11 GLN 7 HB2 0.03 0.02 0.00 -0.04 2.15 2.16 2jmoA11 GLN 7 HB3 0.02 -0.01 0.02 -0.04 2.02 2.01 2jmoA11 GLN 7 HG2 0.04 -0.05 0.18 -0.04 2.40 2.54 2jmoA11 GLN 7 HG3 0.04 0.01 0.01 -0.04 2.39 2.41 2jmoA11 GLN 7 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 2jmoA11 GLN 7 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 2jmoA11 TYR 8 H 0.09 0.37 0.16 -0.55 8.29 8.36 2jmoA11 TYR 8 HA -0.02 0.04 0.51 -0.75 4.56 4.34 2jmoA11 TYR 8 HB2 -0.03 0.07 -0.42 -0.04 3.06 2.64 2jmoA11 TYR 8 HB3 -0.02 0.06 -0.12 -0.04 2.98 2.86 2jmoA11 TYR 8 HD2 -0.02 0.09 0.08 -0.04 7.15 7.26 2jmoA11 TYR 8 HE2 -0.01 0.03 0.02 -0.04 6.85 6.85 2jmoA11 ASN 9 H -0.89 0.13 0.13 -0.55 8.53 7.36 2jmoA11 ASN 9 HA -0.19 0.04 0.30 -0.75 4.76 4.16 2jmoA11 ASN 9 HB2 -0.02 0.18 0.13 -0.04 2.88 3.14 2jmoA11 ASN 9 HB3 -0.00 -0.01 0.15 -0.04 2.79 2.88 2jmoA11 ASN 9 HD21 -0.02 0.01 0.01 -0.04 7.03 6.99 2jmoA11 ASN 9 HD22 0.07 0.00 -0.02 -0.04 7.74 7.75 2jmoA11 ARG 10 H -0.21 -0.02 -0.21 -0.55 8.46 7.47 2jmoA11 ARG 10 HA -0.07 0.10 0.40 -0.75 4.34 4.01 2jmoA11 ARG 10 HB2 -0.20 -0.05 0.09 -0.04 1.90 1.70 2jmoA11 ARG 10 HB3 -0.16 0.02 -0.06 -0.04 1.80 1.56 2jmoA11 ARG 10 HG2 -0.05 0.08 -0.08 -0.04 1.67 1.58 2jmoA11 ARG 10 HG3 -0.06 -0.05 -0.12 -0.04 1.67 1.41 2jmoA11 ARG 10 HD2 -0.07 0.01 -0.05 -0.04 3.22 3.07 2jmoA11 ARG 10 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.11 2jmoA11 TYR 11 H 0.01 0.31 0.28 -0.55 8.29 8.33 2jmoA11 TYR 11 HA -0.04 0.03 0.62 -0.75 4.56 4.42 2jmoA11 TYR 11 HB2 -0.08 0.10 -0.08 -0.04 3.06 2.96 2jmoA11 TYR 11 HB3 -0.04 0.00 -0.04 -0.04 2.98 2.86 2jmoA11 TYR 11 HD2 -0.07 -0.04 -0.20 -0.04 7.15 6.80 2jmoA11 TYR 11 HE2 -0.08 -0.05 -0.04 -0.04 6.85 6.64 2jmoA11 GLN 12 H 0.14 0.08 0.14 -0.55 8.47 8.29 2jmoA11 GLN 12 HA 0.05 0.13 0.62 -0.75 4.36 4.41 2jmoA11 GLN 12 HB2 0.06 -0.05 0.14 -0.04 2.15 2.27 2jmoA11 GLN 12 HB3 0.04 0.02 0.03 -0.04 2.02 2.08 2jmoA11 GLN 12 HG2 0.02 0.02 0.01 -0.04 2.40 2.41 2jmoA11 GLN 12 HG3 0.02 -0.03 -0.05 -0.04 2.39 2.29 2jmoA11 GLN 12 HE21 0.03 -0.05 0.06 -0.04 6.97 6.97 2jmoA11 GLN 12 HE22 0.02 0.02 0.02 -0.04 7.69 7.71 2jmoA11 GLN 13 H 0.10 -0.04 0.04 -0.55 8.47 8.03 2jmoA11 GLN 13 HA 0.10 0.17 0.69 -0.75 4.36 4.57 2jmoA11 GLN 13 HB2 0.04 0.00 0.02 -0.04 2.15 2.17 2jmoA11 GLN 13 HB3 0.06 0.01 0.14 -0.04 2.02 2.18 2jmoA11 GLN 13 HG2 0.04 0.03 0.03 -0.04 2.40 2.45 2jmoA11 GLN 13 HG3 0.05 -0.01 -0.11 -0.04 2.39 2.27 2jmoA11 GLN 13 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 2jmoA11 GLN 13 HE22 0.03 0.01 0.00 -0.04 7.69 7.69 2jmoA11 TYR 14 H 0.19 0.10 0.13 -0.55 8.29 8.15 2jmoA11 TYR 14 HA -0.02 0.10 0.60 -0.75 4.56 4.49 2jmoA11 TYR 14 HB2 -0.01 -0.04 0.14 -0.04 3.06 3.11 2jmoA11 TYR 14 HB3 -0.02 0.05 -0.08 -0.04 2.98 2.88 2jmoA11 TYR 14 HD2 -0.01 -0.01 -0.10 -0.04 7.15 6.99 2jmoA11 TYR 14 HE2 0.00 0.00 -0.03 -0.04 6.85 6.78 2jmoA11 GLY 15 H -0.20 0.13 0.08 -0.55 8.43 7.89 2jmoA11 GLY 15 HA2 -0.19 0.07 0.29 -0.51 4.01 3.68 2jmoA11 GLY 15 HA3 -0.16 -0.02 0.38 -0.51 4.01 3.71 2jmoA11 ALA 16 H -0.06 0.21 0.07 -0.55 8.40 8.08 2jmoA11 ALA 16 HA 0.01 0.08 0.66 -0.75 4.34 4.34 2jmoA11 ALA 16 HB3 -0.02 0.03 -0.06 -0.04 1.41 1.31 2jmoA11 GLU 17 H 0.03 0.12 0.09 -0.55 8.60 8.30 2jmoA11 GLU 17 HA 0.02 0.14 0.54 -0.75 4.29 4.24 2jmoA11 GLU 17 HB2 0.03 -0.04 0.13 -0.04 2.09 2.17 2jmoA11 GLU 17 HB3 0.03 0.03 -0.04 -0.04 1.99 1.96 2jmoA11 GLU 17 HG2 0.05 0.01 -0.00 -0.04 2.34 2.36 2jmoA11 GLU 17 HG3 0.05 0.04 -0.01 -0.04 2.34 2.38 2jmoA11 GLU 18 H 0.01 -0.01 0.01 -0.55 8.60 8.06 2jmoA11 GLU 18 HA 0.01 0.04 0.41 -0.75 4.29 4.00 2jmoA11 GLU 18 HB2 0.01 -0.01 -0.02 -0.04 2.09 2.03 2jmoA11 GLU 18 HB3 0.01 -0.00 0.09 -0.04 1.99 2.04 2jmoA11 GLU 18 HG2 0.00 -0.01 0.09 -0.04 2.34 2.38 2jmoA11 GLU 18 HG3 0.00 0.04 -0.02 -0.04 2.34 2.32 2jmoA11 CYS 19 H 0.01 0.20 0.11 -0.55 8.50 8.27 2jmoA11 CYS 19 HA 0.00 0.07 0.67 -0.75 4.58 4.56 2jmoA11 CYS 19 HB2 0.00 -0.01 -0.01 -0.04 2.97 2.90 2jmoA11 CYS 19 HB3 -0.00 0.13 -0.23 -0.04 2.97 2.83 2jmoA11 VAL 20 H 0.00 0.18 0.06 -0.55 8.24 7.93 2jmoA11 VAL 20 HA 0.00 0.07 0.23 -0.75 4.13 3.67 2jmoA11 VAL 20 HB -0.01 0.17 0.10 -0.04 2.12 2.35 2jmoA11 VAL 20 HG13 -0.01 0.00 0.02 -0.04 0.97 0.94 2jmoA11 VAL 20 HG23 0.00 -0.02 -0.14 -0.04 0.95 0.75 2jmoA11 LEU 21 H 0.00 0.02 -0.20 -0.55 8.37 7.64 2jmoA11 LEU 21 HA 0.01 0.21 0.63 -0.75 4.35 4.44 2jmoA11 LEU 21 HB2 0.01 -0.10 -0.04 -0.04 1.64 1.47 2jmoA11 LEU 21 HB3 0.01 0.02 -0.03 -0.04 1.64 1.59 2jmoA11 LEU 21 HG 0.01 0.06 0.04 -0.04 1.64 1.72 2jmoA11 LEU 21 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 2jmoA11 LEU 21 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.76 2jmoA11 GLN 22 H 0.01 0.10 -0.04 -0.55 8.47 7.99 2jmoA11 GLN 22 HA 0.00 0.15 0.83 -0.75 4.36 4.59 2jmoA11 GLN 22 HB2 0.01 -0.03 -0.02 -0.04 2.15 2.06 2jmoA11 GLN 22 HB3 0.01 -0.01 -0.04 -0.04 2.02 1.94 2jmoA11 GLN 22 HG2 0.01 -0.04 -0.00 -0.04 2.40 2.32 2jmoA11 GLN 22 HG3 0.01 0.15 0.06 -0.04 2.39 2.57 2jmoA11 GLN 22 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2jmoA11 GLN 22 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 2jmoA11 MET 23 H 0.00 0.16 0.04 -0.55 8.47 8.12 2jmoA11 MET 23 HA 0.02 0.09 0.25 -0.75 4.52 4.12 2jmoA11 MET 23 HB2 0.02 0.15 -0.04 -0.04 2.15 2.23 2jmoA11 MET 23 HB3 0.01 0.18 0.14 -0.04 2.03 2.31 2jmoA11 MET 23 HG2 0.00 0.03 0.07 -0.04 2.63 2.69 2jmoA11 MET 23 HG3 0.01 -0.19 0.03 -0.04 2.56 2.36 2jmoA11 MET 23 HE3 0.00 0.01 -0.05 -0.04 2.10 2.02 2jmoA11 GLY 24 H 0.01 -0.10 -0.44 -0.55 8.43 7.35 2jmoA11 GLY 24 HA2 0.02 -0.04 0.22 -0.51 4.01 3.70 2jmoA11 GLY 24 HA3 0.01 -0.02 0.18 -0.51 4.01 3.67 2jmoA11 GLY 25 H 0.02 0.02 0.09 -0.55 8.43 8.02 2jmoA11 GLY 25 HA2 0.03 -0.03 0.32 -0.51 4.01 3.82 2jmoA11 GLY 25 HA3 0.02 0.05 0.39 -0.51 4.01 3.97 2jmoA11 VAL 26 H 0.06 0.03 0.08 -0.55 8.24 7.87 2jmoA11 VAL 26 HA 0.05 0.24 0.90 -0.75 4.13 4.57 2jmoA11 VAL 26 HB 0.22 -0.08 0.02 -0.04 2.12 2.23 2jmoA11 VAL 26 HG13 0.18 -0.05 -0.00 -0.04 0.97 1.06 2jmoA11 VAL 26 HG23 0.08 0.00 -0.16 -0.04 0.95 0.83 2jmoA11 LEU 27 H 0.02 0.29 0.16 -0.55 8.37 8.28 2jmoA11 LEU 27 HA 0.02 0.04 0.86 -0.75 4.35 4.51 2jmoA11 LEU 27 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.58 2jmoA11 LEU 27 HB3 0.01 0.07 -0.18 -0.04 1.64 1.50 2jmoA11 LEU 27 HG -0.01 -0.02 -0.02 -0.04 1.64 1.55 2jmoA11 LEU 27 HD13 -0.03 -0.00 -0.40 -0.04 0.93 0.46 2jmoA11 LEU 27 HD23 -0.00 0.02 -0.11 -0.04 0.89 0.76 2jmoA11 CYS 28 H -0.06 -0.22 0.15 -0.55 8.50 7.81 2jmoA11 CYS 28 HA -0.29 0.20 0.51 -0.75 4.58 4.25 2jmoA11 CYS 28 HB2 -0.10 0.02 0.18 -0.04 2.97 3.03 2jmoA11 CYS 28 HB3 -0.07 -0.17 0.10 -0.04 2.97 2.79 2jmoA11 PRO 29 HA -0.05 0.15 0.35 -0.51 4.44 4.38 2jmoA11 PRO 29 HB2 -0.05 0.00 0.10 -0.04 2.28 2.29 2jmoA11 PRO 29 HB3 -0.06 0.09 0.14 -0.04 2.02 2.16 2jmoA11 PRO 29 HG2 -0.09 -0.03 0.01 -0.04 2.03 1.88 2jmoA11 PRO 29 HG3 -0.10 0.09 0.09 -0.04 2.03 2.07 2jmoA11 PRO 29 HD2 -0.21 -0.03 0.23 -0.04 3.68 3.63 2jmoA11 PRO 29 HD3 -0.21 0.32 0.28 -0.04 3.65 4.01 2jmoA11 ARG 30 H -0.07 -0.13 -0.85 -0.55 8.46 6.86 2jmoA11 ARG 30 HA -0.04 0.17 0.47 -0.75 4.34 4.19 2jmoA11 ARG 30 HB2 -0.04 -0.17 0.07 -0.04 1.90 1.72 2jmoA11 ARG 30 HB3 -0.03 -0.11 0.09 -0.04 1.80 1.71 2jmoA11 ARG 30 HG2 -0.07 -0.03 0.01 -0.04 1.67 1.54 2jmoA11 ARG 30 HG3 -0.04 0.02 0.04 -0.04 1.67 1.66 2jmoA11 ARG 30 HD2 -0.03 -0.00 0.06 -0.04 3.22 3.21 2jmoA11 ARG 30 HD3 -0.05 0.07 -0.03 -0.04 3.22 3.17 2jmoA11 PRO 31 HA -0.01 0.17 0.42 -0.51 4.44 4.52 2jmoA11 PRO 31 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.27 2jmoA11 PRO 31 HB3 -0.01 0.08 0.12 -0.04 2.02 2.16 2jmoA11 PRO 31 HG2 -0.01 -0.06 0.14 -0.04 2.03 2.06 2jmoA11 PRO 31 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 2jmoA11 PRO 31 HD2 -0.02 -0.01 0.27 -0.04 3.68 3.87 2jmoA11 PRO 31 HD3 -0.02 0.27 0.26 -0.04 3.65 4.12 2jmoA11 GLY 32 H -0.01 0.01 -0.02 -0.55 8.43 7.86 2jmoA11 GLY 32 HA2 -0.01 0.25 0.73 -0.51 4.01 4.48 2jmoA11 GLY 32 HA3 -0.01 0.00 0.24 -0.51 4.01 3.74 2jmoA11 CYS 33 H -0.01 -0.08 -0.07 -0.55 8.50 7.79 2jmoA11 CYS 33 HA -0.00 0.15 0.36 -0.75 4.58 4.33 2jmoA11 CYS 33 HB2 -0.01 0.14 0.06 -0.04 2.97 3.12 2jmoA11 CYS 33 HB3 -0.02 -0.11 0.11 -0.04 2.97 2.91 2jmoA11 GLY 34 H -0.02 -0.02 -0.36 -0.55 8.43 7.48 2jmoA11 GLY 34 HA2 -0.03 0.21 0.27 -0.51 4.01 3.95 2jmoA11 GLY 34 HA3 -0.01 0.12 0.13 -0.51 4.01 3.74 2jmoA11 ALA 35 H -0.02 -0.13 -0.39 -0.55 8.40 7.31 2jmoA11 ALA 35 HA 0.01 0.11 0.30 -0.75 4.34 4.01 2jmoA11 ALA 35 HB3 0.01 -0.05 0.11 -0.04 1.41 1.44 2jmoA11 GLY 36 H -0.00 -0.38 0.01 -0.55 8.43 7.51 2jmoA11 GLY 36 HA2 0.01 -0.03 0.32 -0.51 4.01 3.80 2jmoA11 GLY 36 HA3 0.01 0.19 0.44 -0.51 4.01 4.14 2jmoA11 LEU 37 H 0.06 0.03 0.11 -0.55 8.37 8.02 2jmoA11 LEU 37 HA 0.04 0.18 0.91 -0.75 4.35 4.72 2jmoA11 LEU 37 HB2 0.05 0.00 -0.08 -0.04 1.64 1.57 2jmoA11 LEU 37 HB3 0.04 0.06 -0.12 -0.04 1.64 1.58 2jmoA11 LEU 37 HG 0.08 -0.23 -0.03 -0.04 1.64 1.42 2jmoA11 LEU 37 HD13 0.14 -0.01 -0.15 -0.04 0.93 0.86 2jmoA11 LEU 37 HD23 0.06 0.10 -0.08 -0.04 0.89 0.93 2jmoA11 LEU 38 H 0.03 0.15 0.11 -0.55 8.37 8.12 2jmoA11 LEU 38 HA 0.05 0.16 0.89 -0.75 4.35 4.70 2jmoA11 LEU 38 HB2 0.03 -0.02 0.07 -0.04 1.64 1.68 2jmoA11 LEU 38 HB3 0.02 -0.02 0.23 -0.04 1.64 1.83 2jmoA11 LEU 38 HG 0.01 0.23 -0.13 -0.04 1.64 1.71 2jmoA11 LEU 38 HD13 0.02 -0.03 0.04 -0.04 0.93 0.92 2jmoA11 LEU 38 HD23 0.01 -0.02 0.02 -0.04 0.89 0.87 2jmoA11 PRO 39 HA -0.00 0.08 0.36 -0.51 4.44 4.37 2jmoA11 PRO 39 HB2 -0.08 -0.03 0.15 -0.04 2.28 2.28 2jmoA11 PRO 39 HB3 -0.05 0.04 0.08 -0.04 2.02 2.05 2jmoA11 PRO 39 HG2 -0.05 0.05 -0.07 -0.04 2.03 1.92 2jmoA11 PRO 39 HG3 -0.12 -0.02 -0.03 -0.04 2.03 1.82 2jmoA11 PRO 39 HD2 0.06 -0.00 0.26 -0.04 3.68 3.95 2jmoA11 PRO 39 HD3 0.10 0.39 0.10 -0.04 3.65 4.21 2jmoA11 GLU 40 H -0.04 0.08 0.15 -0.55 8.60 8.25 2jmoA11 GLU 40 HA -0.01 0.17 0.46 -0.75 4.29 4.15 2jmoA11 GLU 40 HB2 -0.03 0.06 0.16 -0.04 2.09 2.23 2jmoA11 GLU 40 HB3 -0.02 -0.03 0.11 -0.04 1.99 2.01 2jmoA11 GLU 40 HG2 -0.02 -0.02 0.09 -0.04 2.34 2.35 2jmoA11 GLU 40 HG3 -0.02 0.01 0.08 -0.04 2.34 2.37 2jmoA11 PRO 41 HA -0.01 0.11 0.33 -0.51 4.44 4.35 2jmoA11 PRO 41 HB2 -0.00 0.00 0.13 -0.04 2.28 2.36 2jmoA11 PRO 41 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 2jmoA11 PRO 41 HG2 -0.01 0.01 -0.01 -0.04 2.03 1.98 2jmoA11 PRO 41 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 2jmoA11 PRO 41 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 2jmoA11 PRO 41 HD3 -0.01 0.20 0.19 -0.04 3.65 4.00 2jmoA11 ASP 42 H -0.02 0.09 -1.17 -0.55 8.40 6.76 2jmoA11 ASP 42 HA -0.01 0.17 0.94 -0.75 4.63 4.97 2jmoA11 ASP 42 HB2 -0.01 0.03 0.06 -0.04 2.71 2.75 2jmoA11 ASP 42 HB3 -0.01 -0.08 0.03 -0.04 2.70 2.60 2jmoA11 GLN 43 H -0.02 0.24 0.05 -0.55 8.47 8.19 2jmoA11 GLN 43 HA -0.06 0.09 0.34 -0.75 4.36 3.96 2jmoA11 GLN 43 HB2 -0.06 -0.22 0.22 -0.04 2.15 2.05 2jmoA11 GLN 43 HB3 -0.03 0.04 0.14 -0.04 2.02 2.12 2jmoA11 GLN 43 HG2 -0.04 0.16 -0.37 -0.04 2.40 2.10 2jmoA11 GLN 43 HG3 -0.02 -0.05 -0.01 -0.04 2.39 2.27 2jmoA11 GLN 43 HE21 -0.01 0.09 -0.11 -0.04 6.97 6.90 2jmoA11 GLN 43 HE22 -0.01 0.04 -0.00 -0.04 7.69 7.68 2jmoA11 ARG 44 H 0.00 -0.06 -0.84 -0.55 8.46 7.00 2jmoA11 ARG 44 HA 0.07 0.03 0.28 -0.75 4.34 3.96 2jmoA11 ARG 44 HB2 0.01 -0.08 0.00 -0.04 1.90 1.80 2jmoA11 ARG 44 HB3 0.02 0.07 -0.07 -0.04 1.80 1.78 2jmoA11 ARG 44 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 2jmoA11 ARG 44 HG3 0.05 0.04 0.04 -0.04 1.67 1.76 2jmoA11 ARG 44 HD2 0.01 -0.10 0.01 -0.04 3.22 3.10 2jmoA11 ARG 44 HD3 0.01 0.02 0.00 -0.04 3.22 3.22 2jmoA11 LYS 45 H 0.00 0.23 -0.45 -0.55 8.42 7.65 2jmoA11 LYS 45 HA 0.02 0.12 0.60 -0.75 4.32 4.31 2jmoA11 LYS 45 HB2 -0.03 -0.01 -0.32 -0.04 1.87 1.47 2jmoA11 LYS 45 HB3 -0.06 -0.05 0.07 -0.04 1.79 1.71 2jmoA11 LYS 45 HG2 -0.23 0.10 0.09 -0.04 1.46 1.38 2jmoA11 LYS 45 HG3 -0.12 -0.01 -0.03 -0.04 1.46 1.26 2jmoA11 LYS 45 HD2 -0.12 -0.03 -0.42 -0.04 1.69 1.08 2jmoA11 LYS 45 HD3 -0.22 -0.02 -0.11 -0.04 1.68 1.29 2jmoA11 LYS 45 HE2 -0.08 0.01 -0.07 -0.04 2.99 2.80 2jmoA11 LYS 45 HE3 -0.10 -0.06 -0.10 -0.04 2.99 2.68 2jmoA11 VAL 46 H -0.11 0.34 0.13 -0.55 8.24 8.05 2jmoA11 VAL 46 HA -0.18 0.16 1.01 -0.75 4.13 4.36 2jmoA11 VAL 46 HB -0.63 0.30 0.18 -0.04 2.12 1.93 2jmoA11 VAL 46 HG13 -1.10 -0.02 -0.26 -0.04 0.97 -0.45 2jmoA11 VAL 46 HG23 -0.20 -0.02 -0.10 -0.04 0.95 0.58 2jmoA11 THR 47 H -0.09 0.26 0.10 -0.55 8.28 8.00 2jmoA11 THR 47 HA 0.04 0.07 0.84 -0.75 4.39 4.59 2jmoA11 THR 47 HB 0.01 0.09 0.05 -0.04 4.32 4.42 2jmoA11 THR 47 HG23 0.01 -0.04 -0.07 -0.04 1.22 1.08 2jmoA11 CYS 48 H 0.29 0.18 0.07 -0.55 8.50 8.49 2jmoA11 CYS 48 HA 0.37 0.14 0.31 -0.75 4.58 4.64 2jmoA11 CYS 48 HB2 0.07 0.09 0.10 -0.04 2.97 3.20 2jmoA11 CYS 48 HB3 0.14 -0.15 0.14 -0.04 2.97 3.05 2jmoA11 GLU 49 H 0.09 -0.18 -0.74 -0.55 8.60 7.22 2jmoA11 GLU 49 HA 0.04 -0.07 0.33 -0.75 4.29 3.84 2jmoA11 GLU 49 HB2 0.03 -0.00 -0.07 -0.04 2.09 2.00 2jmoA11 GLU 49 HB3 0.02 0.12 0.04 -0.04 1.99 2.13 2jmoA11 GLU 49 HG2 0.02 0.09 0.00 -0.04 2.34 2.42 2jmoA11 GLU 49 HG3 0.04 -0.24 -0.05 -0.04 2.34 2.05 2jmoA11 GLY 50 H 0.02 0.22 0.17 -0.55 8.43 8.29 2jmoA11 GLY 50 HA2 0.02 0.09 0.34 -0.51 4.01 3.95 2jmoA11 GLY 50 HA3 0.03 0.05 0.40 -0.51 4.01 3.98 2jmoA11 GLY 51 H 0.02 0.16 0.14 -0.55 8.43 8.20 2jmoA11 GLY 51 HA2 0.01 0.07 0.42 -0.51 4.01 4.00 2jmoA11 GLY 51 HA3 0.01 0.03 0.36 -0.51 4.01 3.90 2jmoA11 ASN 52 H 0.01 0.04 -0.05 -0.55 8.53 7.98 2jmoA11 ASN 52 HA 0.01 0.17 0.60 -0.75 4.76 4.79 2jmoA11 ASN 52 HB2 0.01 -0.01 -0.02 -0.04 2.88 2.82 2jmoA11 ASN 52 HB3 0.01 0.02 0.06 -0.04 2.79 2.83 2jmoA11 ASN 52 HD21 0.01 0.06 -0.00 -0.04 7.03 7.06 2jmoA11 ASN 52 HD22 0.01 0.04 0.01 -0.04 7.74 7.75 2jmoA11 GLY 53 H 0.01 0.18 0.08 -0.55 8.43 8.15 2jmoA11 GLY 53 HA2 0.01 0.12 0.46 -0.51 4.01 4.09 2jmoA11 GLY 53 HA3 0.01 0.06 0.38 -0.51 4.01 3.95 2jmoA11 LEU 54 H 0.01 0.45 -0.78 -0.55 8.37 7.51 2jmoA11 LEU 54 HA 0.01 0.19 0.58 -0.75 4.35 4.37 2jmoA11 LEU 54 HB2 0.01 -0.05 -0.09 -0.04 1.64 1.48 2jmoA11 LEU 54 HB3 0.01 -0.02 -0.14 -0.04 1.64 1.45 2jmoA11 LEU 54 HG 0.00 -0.09 0.02 -0.04 1.64 1.54 2jmoA11 LEU 54 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.73 2jmoA11 LEU 54 HD23 0.00 0.03 0.01 -0.04 0.89 0.89 2jmoA11 GLY 55 H 0.02 0.11 -0.10 -0.55 8.43 7.91 2jmoA11 GLY 55 HA2 0.05 -0.06 -0.03 -0.51 4.01 3.45 2jmoA11 GLY 55 HA3 0.03 0.00 0.19 -0.51 4.01 3.73 2jmoA11 CYS 56 H 0.05 -0.01 0.07 -0.55 8.50 8.07 2jmoA11 CYS 56 HA 0.03 0.20 0.44 -0.75 4.58 4.49 2jmoA11 CYS 56 HB2 0.08 -0.14 0.18 -0.04 2.97 3.04 2jmoA11 CYS 56 HB3 0.05 0.06 0.05 -0.04 2.97 3.09 2jmoA11 GLY 57 H 0.09 -0.10 -0.11 -0.55 8.43 7.75 2jmoA11 GLY 57 HA2 0.05 -0.00 0.18 -0.51 4.01 3.73 2jmoA11 GLY 57 HA3 0.06 0.32 0.85 -0.51 4.01 4.73 2jmoA11 PHE 58 H 0.19 -0.02 -0.04 -0.55 8.34 7.92 2jmoA11 PHE 58 HA 0.02 0.20 0.97 -0.75 4.62 5.05 2jmoA11 PHE 58 HB2 0.02 0.06 -0.12 -0.04 3.15 3.07 2jmoA11 PHE 58 HB3 0.04 -0.06 0.10 -0.04 3.06 3.10 2jmoA11 PHE 58 HD2 0.06 -0.04 -0.12 -0.04 7.28 7.14 2jmoA11 PHE 58 HE2 0.08 -0.18 0.08 -0.04 7.38 7.31 2jmoA11 PHE 58 HZ 0.09 0.09 0.02 -0.04 7.32 7.48 2jmoA11 ALA 59 H -0.32 0.17 0.10 -0.55 8.40 7.80 2jmoA11 ALA 59 HA 0.12 -0.02 0.68 -0.75 4.34 4.36 2jmoA11 ALA 59 HB3 -0.25 -0.03 -0.00 -0.04 1.41 1.09 2jmoA11 PHE 60 H -0.16 0.58 0.38 -0.55 8.34 8.60 2jmoA11 PHE 60 HA 0.21 0.03 0.95 -0.75 4.62 5.05 2jmoA11 PHE 60 HB2 0.07 0.13 -0.10 -0.04 3.15 3.21 2jmoA11 PHE 60 HB3 0.16 0.01 -0.14 -0.04 3.06 3.04 2jmoA11 PHE 60 HD2 0.05 0.02 -0.18 -0.04 7.28 7.14 2jmoA11 PHE 60 HE2 0.03 -0.04 -0.28 -0.04 7.38 7.04 2jmoA11 PHE 60 HZ 0.02 0.09 -0.21 -0.04 7.32 7.18 2jmoA11 CYS 61 H 0.15 0.81 0.12 -0.55 8.50 9.03 2jmoA11 CYS 61 HA -0.10 0.24 0.98 -0.75 4.58 4.96 2jmoA11 CYS 61 HB2 -0.42 0.07 -0.04 -0.04 2.97 2.54 2jmoA11 CYS 61 HB3 -0.24 0.02 0.03 -0.04 2.97 2.74 2jmoA11 ARG 62 H -0.11 0.24 0.14 -0.55 8.46 8.18 2jmoA11 ARG 62 HA 0.10 0.19 0.42 -0.75 4.34 4.29 2jmoA11 ARG 62 HB2 0.01 0.11 -0.07 -0.04 1.90 1.91 2jmoA11 ARG 62 HB3 -0.10 0.06 -0.01 -0.04 1.80 1.71 2jmoA11 ARG 62 HG2 -0.06 -0.20 0.05 -0.04 1.67 1.42 2jmoA11 ARG 62 HG3 -0.02 0.03 -0.27 -0.04 1.67 1.37 2jmoA11 ARG 62 HD2 -0.07 0.08 -0.21 -0.04 3.22 2.98 2jmoA11 ARG 62 HD3 -0.04 -0.23 -0.55 -0.04 3.22 2.37 2jmoA11 GLU 63 H -0.02 0.01 -0.13 -0.55 8.60 7.92 2jmoA11 GLU 63 HA 0.00 0.11 0.34 -0.75 4.29 3.99 2jmoA11 GLU 63 HB2 0.01 -0.06 0.06 -0.04 2.09 2.05 2jmoA11 GLU 63 HB3 0.01 0.03 -0.06 -0.04 1.99 1.94 2jmoA11 GLU 63 HG2 -0.00 0.08 0.04 -0.04 2.34 2.42 2jmoA11 GLU 63 HG3 -0.01 -0.10 0.05 -0.04 2.34 2.24 2jmoA11 CYS 64 H 0.01 0.02 -0.38 -0.55 8.50 7.60 2jmoA11 CYS 64 HA 0.02 0.29 0.83 -0.75 4.58 4.96 2jmoA11 CYS 64 HB2 0.04 0.09 0.07 -0.04 2.97 3.12 2jmoA11 CYS 64 HB3 0.06 -0.04 -0.07 -0.04 2.97 2.88 2jmoA11 LYS 65 H 0.05 -0.12 -0.43 -0.55 8.42 7.36 2jmoA11 LYS 65 HA 0.21 -0.02 0.33 -0.75 4.32 4.08 2jmoA11 LYS 65 HB2 0.05 -0.04 0.22 -0.04 1.87 2.06 2jmoA11 LYS 65 HB3 0.09 0.07 0.05 -0.04 1.79 1.95 2jmoA11 LYS 65 HG2 0.03 -0.16 -0.94 -0.04 1.46 0.35 2jmoA11 LYS 65 HG3 0.03 0.18 -0.25 -0.04 1.46 1.38 2jmoA11 LYS 65 HD2 0.03 0.08 -0.06 -0.04 1.69 1.71 2jmoA11 LYS 65 HD3 0.02 -0.05 -0.14 -0.04 1.68 1.46 2jmoA11 LYS 65 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2jmoA11 LYS 65 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 2jmoA11 GLU 66 H 0.04 -0.02 -0.47 -0.55 8.60 7.61 2jmoA11 GLU 66 HA 0.03 0.22 0.88 -0.75 4.29 4.67 2jmoA11 GLU 66 HB2 -0.02 -0.08 -0.08 -0.04 2.09 1.87 2jmoA11 GLU 66 HB3 0.00 -0.09 0.11 -0.04 1.99 1.97 2jmoA11 GLU 66 HG2 0.01 -0.06 0.03 -0.04 2.34 2.28 2jmoA11 GLU 66 HG3 0.02 0.30 -0.27 -0.04 2.34 2.34 2jmoA11 ALA 67 H 0.03 0.15 0.11 -0.55 8.40 8.13 2jmoA11 ALA 67 HA 0.26 0.02 0.41 -0.75 4.34 4.27 2jmoA11 ALA 67 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 2jmoA11 TYR 68 H 0.55 0.22 0.27 -0.55 8.29 8.78 2jmoA11 TYR 68 HA -0.12 -0.07 0.31 -0.75 4.56 3.92 2jmoA11 TYR 68 HB2 -0.07 0.17 -0.04 -0.04 3.06 3.09 2jmoA11 TYR 68 HB3 -0.08 -0.02 0.03 -0.04 2.98 2.87 2jmoA11 TYR 68 HD2 -0.05 -0.03 -0.39 -0.04 7.15 6.63 2jmoA11 TYR 68 HE2 -0.03 0.08 -0.11 -0.04 6.85 6.75 2jmoA11 HIS 69 H -0.55 0.08 0.14 -0.55 8.41 7.54 2jmoA11 HIS 69 HA 0.09 0.21 0.89 -0.75 4.63 5.07 2jmoA11 HIS 69 HB2 -0.02 -0.12 -0.04 -0.04 3.26 3.05 2jmoA11 HIS 69 HB3 0.01 0.13 -0.03 -0.04 3.20 3.27 2jmoA11 HIS 69 HD2 -0.02 0.08 -0.09 -0.04 6.97 6.89 2jmoA11 HIS 69 HE1 -0.15 -0.11 -0.15 -0.04 7.75 7.29 2jmoA11 GLU 70 H 0.15 0.19 0.08 -0.55 8.60 8.48 2jmoA11 GLU 70 HA 0.15 0.17 0.52 -0.75 4.29 4.37 2jmoA11 GLU 70 HB2 0.08 -0.01 0.09 -0.04 2.09 2.20 2jmoA11 GLU 70 HB3 0.07 0.02 0.19 -0.04 1.99 2.23 2jmoA11 GLU 70 HG2 0.09 0.01 0.02 -0.04 2.34 2.42 2jmoA11 GLU 70 HG3 0.17 0.02 -0.09 -0.04 2.34 2.39 2jmoA11 GLY 71 H -0.04 -0.05 -0.96 -0.55 8.43 6.84 2jmoA11 GLY 71 HA2 -0.06 0.23 0.84 -0.51 4.01 4.52 2jmoA11 GLY 71 HA3 -0.12 -0.03 0.29 -0.51 4.01 3.64 2jmoA11 GLU 72 H -0.29 0.26 0.10 -0.55 8.60 8.12 2jmoA11 GLU 72 HA -0.28 0.15 0.70 -0.75 4.29 4.10 2jmoA11 GLU 72 HB2 -0.11 -0.13 0.02 -0.04 2.09 1.83 2jmoA11 GLU 72 HB3 -0.11 0.11 -0.15 -0.04 1.99 1.80 2jmoA11 GLU 72 HG2 -0.13 -0.05 -0.05 -0.04 2.34 2.08 2jmoA11 GLU 72 HG3 -0.09 0.00 -0.25 -0.04 2.34 1.96 2jmoA11 CYS 73 H -0.11 0.09 0.07 -0.55 8.50 7.99 2jmoA11 CYS 73 HA 0.06 0.14 0.35 -0.75 4.58 4.38 2jmoA11 CYS 73 HB2 -0.01 -0.12 0.11 -0.04 2.97 2.90 2jmoA11 CYS 73 HB3 0.03 0.11 -0.06 -0.04 2.97 3.01 2jmoA11 SER 74 H -0.05 0.02 -0.00 -0.55 8.46 7.88 2jmoA11 SER 74 HA -0.04 0.04 0.29 -0.75 4.49 4.03 2jmoA11 SER 74 HB2 -0.06 -0.08 -0.38 -0.04 3.95 3.38 2jmoA11 SER 74 HB3 -0.04 0.16 0.13 -0.04 3.93 4.14 2jmoA11 ALA 75 H -0.05 -0.04 -0.28 -0.55 8.40 7.48 2jmoA11 ALA 75 HA -0.07 0.26 0.84 -0.75 4.34 4.61 2jmoA11 ALA 75 HB3 -0.03 0.02 -0.02 -0.04 1.41 1.34 2jmoA11 VAL 76 H -0.13 0.09 -0.13 -0.55 8.24 7.53 2jmoA11 VAL 76 HA -0.58 0.16 0.59 -0.75 4.13 3.54 2jmoA11 VAL 76 HB -0.11 -0.17 -0.17 -0.04 2.12 1.63 2jmoA11 VAL 76 HG13 -0.09 -0.05 -0.23 -0.04 0.97 0.56 2jmoA11 VAL 76 HG23 -0.17 0.10 0.05 -0.04 0.95 0.89 2jmoA11 PHE 77 H -0.85 0.17 0.10 -0.55 8.34 7.21 2jmoA11 PHE 77 HA -0.00 0.08 0.56 -0.75 4.62 4.51 2jmoA11 PHE 77 HB2 0.00 0.05 -0.01 -0.04 3.15 3.15 2jmoA11 PHE 77 HB3 0.00 -0.01 0.10 -0.04 3.06 3.11 2jmoA11 PHE 77 HD2 0.00 0.02 -0.01 -0.04 7.28 7.24 2jmoA11 PHE 77 HE2 0.00 0.03 -0.01 -0.04 7.38 7.36 2jmoA11 PHE 77 HZ 0.00 0.03 -0.01 -0.04 7.32 7.31 2jmoA11 GLU 78 H 0.14 0.13 0.16 -0.55 8.60 8.48 2jmoA11 GLU 78 HA 0.05 0.03 0.33 -0.75 4.29 3.94 2jmoA11 GLU 78 HB2 0.08 0.20 0.01 -0.04 2.09 2.33 2jmoA11 GLU 78 HB3 0.04 -0.01 0.18 -0.04 1.99 2.16 2jmoA11 GLU 78 HG2 0.09 -0.08 -0.05 -0.04 2.34 2.26 2jmoA11 GLU 78 HG3 0.07 0.03 -0.10 -0.04 2.34 2.30 2jmoA11 ALA 79 H 0.03 0.13 -0.09 -0.55 8.40 7.93 2jmoA11 ALA 79 HA 0.00 0.18 0.89 -0.75 4.34 4.66 2jmoA11 ALA 79 HB3 -0.02 0.03 -0.13 -0.04 1.41 1.24 2jmoA11 SER 80 H -0.00 0.16 0.04 -0.55 8.46 8.11 2jmoA11 SER 80 HA -0.00 0.14 0.20 -0.75 4.49 4.08 2jmoA11 SER 80 HB2 -0.01 -0.02 0.11 -0.04 3.95 4.00 2jmoA11 SER 80 HB3 -0.01 0.03 0.07 -0.04 3.93 3.99