============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 43 0.900 24.291 -0.505 -20.586 -99.200 -91.000 TYR 48 0.840 19.963 -1.634 -26.262 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jppB1 MET 1 HA -0.00 -0.07 0.18 -0.75 4.52 3.87 2jppB1 MET 1 HB2 -0.00 -0.00 0.02 -0.04 2.15 2.12 2jppB1 MET 1 HB3 -0.00 -0.01 -0.04 -0.04 2.03 1.94 2jppB1 MET 1 HG2 -0.00 -0.03 -0.38 -0.04 2.63 2.18 2jppB1 MET 1 HG3 -0.00 -0.07 -0.03 -0.04 2.56 2.42 2jppB1 MET 1 HE3 -0.00 -0.00 -0.06 -0.04 2.10 2.00 2jppB1 LEU 2 H -0.00 0.13 0.04 -0.55 8.37 7.99 2jppB1 LEU 2 HA -0.00 0.16 0.87 -0.75 4.35 4.63 2jppB1 LEU 2 HB2 -0.00 -0.01 0.00 -0.04 1.64 1.59 2jppB1 LEU 2 HB3 -0.00 -0.04 0.13 -0.04 1.64 1.69 2jppB1 LEU 2 HG -0.00 0.00 0.01 -0.04 1.64 1.61 2jppB1 LEU 2 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 2jppB1 LEU 2 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 2jppB1 ILE 3 H -0.00 0.19 0.08 -0.55 8.25 7.97 2jppB1 ILE 3 HA -0.00 0.08 0.52 -0.75 4.18 4.02 2jppB1 ILE 3 HB -0.00 -0.00 0.02 -0.04 1.89 1.87 2jppB1 ILE 3 HG12 -0.00 0.04 0.01 -0.04 1.49 1.50 2jppB1 ILE 3 HG13 -0.00 0.01 -0.04 -0.04 1.21 1.14 2jppB1 ILE 3 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 2jppB1 ILE 3 HD13 -0.00 0.01 -0.26 -0.04 0.88 0.58 2jppB1 LEU 4 H -0.00 0.22 0.10 -0.55 8.37 8.13 2jppB1 LEU 4 HA -0.00 0.12 0.61 -0.75 4.35 4.33 2jppB1 LEU 4 HB2 -0.00 -0.02 0.08 -0.04 1.64 1.66 2jppB1 LEU 4 HB3 -0.00 0.00 -0.05 -0.04 1.64 1.54 2jppB1 LEU 4 HG -0.00 0.05 -0.57 -0.04 1.64 1.07 2jppB1 LEU 4 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.83 2jppB1 LEU 4 HD23 -0.00 0.03 0.05 -0.04 0.89 0.93 2jppB1 THR 5 H -0.00 0.19 -0.02 -0.55 8.28 7.90 2jppB1 THR 5 HA -0.00 0.09 0.58 -0.75 4.39 4.31 2jppB1 THR 5 HB -0.00 -0.00 0.19 -0.04 4.32 4.46 2jppB1 THR 5 HG23 -0.00 0.02 0.03 -0.04 1.22 1.22 2jppB1 ARG 6 H -0.00 0.43 0.07 -0.55 8.46 8.40 2jppB1 ARG 6 HA -0.00 0.04 0.22 -0.75 4.34 3.84 2jppB1 ARG 6 HB2 -0.00 0.05 -0.00 -0.04 1.90 1.91 2jppB1 ARG 6 HB3 -0.00 -0.02 -0.07 -0.04 1.80 1.67 2jppB1 ARG 6 HG2 -0.00 -0.02 -0.18 -0.04 1.67 1.43 2jppB1 ARG 6 HG3 -0.00 0.00 0.03 -0.04 1.67 1.66 2jppB1 ARG 6 HD2 -0.00 -0.01 -0.12 -0.04 3.22 3.05 2jppB1 ARG 6 HD3 -0.00 0.07 -0.18 -0.04 3.22 3.06 2jppB1 LYS 7 H -0.00 0.14 0.14 -0.55 8.42 8.15 2jppB1 LYS 7 HA -0.00 0.18 0.83 -0.75 4.32 4.57 2jppB1 LYS 7 HB2 -0.00 -0.00 -0.01 -0.04 1.87 1.82 2jppB1 LYS 7 HB3 -0.00 0.00 0.08 -0.04 1.79 1.83 2jppB1 LYS 7 HG2 -0.00 0.18 -0.27 -0.04 1.46 1.34 2jppB1 LYS 7 HG3 -0.00 -0.05 -0.18 -0.04 1.46 1.19 2jppB1 LYS 7 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 2jppB1 LYS 7 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2jppB1 LYS 7 HE2 -0.00 0.07 -0.03 -0.04 2.99 2.98 2jppB1 LYS 7 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2jppB1 VAL 8 H -0.00 0.13 0.11 -0.55 8.24 7.92 2jppB1 VAL 8 HA -0.00 0.10 0.35 -0.75 4.13 3.82 2jppB1 VAL 8 HB -0.00 -0.01 0.16 -0.04 2.12 2.23 2jppB1 VAL 8 HG13 -0.00 0.02 -0.14 -0.04 0.97 0.81 2jppB1 VAL 8 HG23 -0.00 -0.02 0.03 -0.04 0.95 0.92 2jppB1 GLY 9 H -0.00 0.67 0.39 -0.55 8.43 8.94 2jppB1 GLY 9 HA2 -0.00 0.10 0.68 -0.51 4.01 4.28 2jppB1 GLY 9 HA3 -0.00 -0.01 0.38 -0.51 4.01 3.87 2jppB1 GLU 10 H -0.00 0.45 -0.01 -0.55 8.60 8.49 2jppB1 GLU 10 HA -0.00 0.14 0.74 -0.75 4.29 4.42 2jppB1 GLU 10 HB2 -0.00 -0.04 0.15 -0.04 2.09 2.15 2jppB1 GLU 10 HB3 -0.00 -0.02 0.19 -0.04 1.99 2.12 2jppB1 GLU 10 HG2 -0.00 0.03 -0.06 -0.04 2.34 2.26 2jppB1 GLU 10 HG3 -0.00 0.09 -0.18 -0.04 2.34 2.20 2jppB1 SER 11 H -0.00 0.19 0.24 -0.55 8.46 8.34 2jppB1 SER 11 HA -0.00 0.10 0.97 -0.75 4.49 4.80 2jppB1 SER 11 HB2 -0.00 -0.05 0.03 -0.04 3.95 3.89 2jppB1 SER 11 HB3 -0.00 0.15 0.24 -0.04 3.93 4.27 2jppB1 ILE 12 H -0.01 0.77 0.41 -0.55 8.25 8.87 2jppB1 ILE 12 HA -0.00 0.13 0.74 -0.75 4.18 4.30 2jppB1 ILE 12 HB -0.01 -0.05 -0.01 -0.04 1.89 1.77 2jppB1 ILE 12 HG12 -0.00 -0.07 -0.53 -0.04 1.49 0.84 2jppB1 ILE 12 HG13 -0.00 0.00 -0.11 -0.04 1.21 1.06 2jppB1 ILE 12 HG23 -0.01 0.00 -0.01 -0.04 0.93 0.87 2jppB1 ILE 12 HD13 -0.00 0.05 0.05 -0.04 0.88 0.94 2jppB1 ASN 13 H -0.01 0.25 0.23 -0.55 8.53 8.46 2jppB1 ASN 13 HA -0.01 0.21 1.00 -0.75 4.76 5.21 2jppB1 ASN 13 HB2 -0.00 0.02 -0.12 -0.04 2.88 2.73 2jppB1 ASN 13 HB3 -0.00 -0.03 0.04 -0.04 2.79 2.76 2jppB1 ASN 13 HD21 -0.01 -0.01 0.08 -0.04 7.03 7.05 2jppB1 ASN 13 HD22 -0.01 0.00 -0.13 -0.04 7.74 7.57 2jppB1 ILE 14 H -0.01 0.79 0.31 -0.55 8.25 8.80 2jppB1 ILE 14 HA -0.01 0.13 0.88 -0.75 4.18 4.43 2jppB1 ILE 14 HB -0.01 -0.00 0.01 -0.04 1.89 1.84 2jppB1 ILE 14 HG12 -0.01 0.12 -0.14 -0.04 1.49 1.42 2jppB1 ILE 14 HG13 -0.01 -0.13 -0.64 -0.04 1.21 0.38 2jppB1 ILE 14 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.84 2jppB1 ILE 14 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.72 2jppB1 GLY 15 H -0.01 0.23 0.16 -0.55 8.43 8.27 2jppB1 GLY 15 HA2 -0.01 0.10 0.35 -0.51 4.01 3.94 2jppB1 GLY 15 HA3 -0.01 0.09 0.36 -0.51 4.01 3.94 2jppB1 ASP 16 H -0.01 0.02 -0.68 -0.55 8.40 7.18 2jppB1 ASP 16 HA -0.00 0.01 0.24 -0.75 4.63 4.12 2jppB1 ASP 16 HB2 -0.00 -0.06 -0.12 -0.04 2.71 2.48 2jppB1 ASP 16 HB3 -0.00 0.19 0.04 -0.04 2.70 2.89 2jppB1 ASP 17 H -0.01 0.12 -0.52 -0.55 8.40 7.44 2jppB1 ASP 17 HA -0.01 0.17 0.83 -0.75 4.63 4.87 2jppB1 ASP 17 HB2 -0.01 -0.01 0.01 -0.04 2.71 2.66 2jppB1 ASP 17 HB3 -0.01 -0.05 0.16 -0.04 2.70 2.76 2jppB1 ILE 18 H -0.01 0.23 0.23 -0.55 8.25 8.16 2jppB1 ILE 18 HA -0.01 0.43 1.12 -0.75 4.18 4.96 2jppB1 ILE 18 HB -0.01 -0.04 0.10 -0.04 1.89 1.90 2jppB1 ILE 18 HG12 -0.02 -0.01 -0.08 -0.04 1.49 1.35 2jppB1 ILE 18 HG13 -0.01 0.14 -0.21 -0.04 1.21 1.09 2jppB1 ILE 18 HG23 -0.02 -0.00 -0.17 -0.04 0.93 0.70 2jppB1 ILE 18 HD13 -0.01 -0.06 -0.12 -0.04 0.88 0.65 2jppB1 THR 19 H -0.01 0.75 0.39 -0.55 8.28 8.86 2jppB1 THR 19 HA -0.01 0.13 1.05 -0.75 4.39 4.81 2jppB1 THR 19 HB -0.01 -0.03 0.07 -0.04 4.32 4.31 2jppB1 THR 19 HG23 -0.01 0.03 0.02 -0.04 1.22 1.22 2jppB1 ILE 20 H -0.01 0.69 0.33 -0.55 8.25 8.71 2jppB1 ILE 20 HA -0.01 0.30 1.06 -0.75 4.18 4.77 2jppB1 ILE 20 HB -0.01 -0.08 0.00 -0.04 1.89 1.76 2jppB1 ILE 20 HG12 -0.01 -0.08 -0.34 -0.04 1.49 1.02 2jppB1 ILE 20 HG13 -0.01 0.01 -0.13 -0.04 1.21 1.04 2jppB1 ILE 20 HG23 -0.01 0.04 0.07 -0.04 0.93 0.99 2jppB1 ILE 20 HD13 -0.01 0.04 -0.15 -0.04 0.88 0.71 2jppB1 THR 21 H -0.01 0.55 0.40 -0.55 8.28 8.68 2jppB1 THR 21 HA -0.01 0.21 0.94 -0.75 4.39 4.77 2jppB1 THR 21 HB -0.01 -0.09 -0.03 -0.04 4.32 4.16 2jppB1 THR 21 HG23 -0.00 0.04 -0.14 -0.04 1.22 1.07 2jppB1 ILE 22 H -0.00 0.60 0.18 -0.55 8.25 8.47 2jppB1 ILE 22 HA -0.00 0.16 1.04 -0.75 4.18 4.62 2jppB1 ILE 22 HB -0.00 0.02 -0.07 -0.04 1.89 1.79 2jppB1 ILE 22 HG12 -0.00 0.01 -0.24 -0.04 1.49 1.22 2jppB1 ILE 22 HG13 -0.00 -0.12 -0.19 -0.04 1.21 0.86 2jppB1 ILE 22 HG23 -0.00 -0.04 0.00 -0.04 0.93 0.85 2jppB1 ILE 22 HD13 -0.00 0.06 -0.10 -0.04 0.88 0.80 2jppB1 LEU 23 H -0.00 0.37 0.15 -0.55 8.37 8.34 2jppB1 LEU 23 HA -0.00 0.05 0.40 -0.75 4.35 4.04 2jppB1 LEU 23 HB2 -0.00 0.05 -0.01 -0.04 1.64 1.64 2jppB1 LEU 23 HB3 -0.00 -0.00 0.04 -0.04 1.64 1.63 2jppB1 LEU 23 HG -0.00 -0.04 -0.17 -0.04 1.64 1.38 2jppB1 LEU 23 HD13 -0.00 0.00 -0.12 -0.04 0.93 0.77 2jppB1 LEU 23 HD23 -0.00 0.00 -0.11 -0.04 0.89 0.74 2jppB1 GLY 24 H -0.00 0.35 -0.02 -0.55 8.43 8.22 2jppB1 GLY 24 HA2 -0.00 0.18 0.73 -0.51 4.01 4.41 2jppB1 GLY 24 HA3 -0.00 0.00 0.20 -0.51 4.01 3.70 2jppB1 VAL 25 H -0.00 0.23 0.21 -0.55 8.24 8.14 2jppB1 VAL 25 HA -0.00 0.14 0.96 -0.75 4.13 4.47 2jppB1 VAL 25 HB -0.00 -0.01 -0.04 -0.04 2.12 2.03 2jppB1 VAL 25 HG13 -0.00 -0.02 0.03 -0.04 0.97 0.95 2jppB1 VAL 25 HG23 0.00 0.03 0.01 -0.04 0.95 0.95 2jppB1 SER 26 H 0.00 0.78 0.00 -0.55 8.46 8.70 2jppB1 SER 26 HA 0.00 0.12 0.72 -0.75 4.49 4.57 2jppB1 SER 26 HB2 0.00 -0.06 -0.03 -0.04 3.95 3.82 2jppB1 SER 26 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 2jppB1 GLY 27 H 0.00 0.16 0.02 -0.55 8.43 8.06 2jppB1 GLY 27 HA2 0.00 0.03 0.57 -0.51 4.01 4.10 2jppB1 GLY 27 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 2jppB1 GLN 28 H 0.00 0.13 0.23 -0.55 8.47 8.28 2jppB1 GLN 28 HA 0.00 0.09 0.46 -0.75 4.36 4.16 2jppB1 GLN 28 HB2 0.00 -0.03 0.15 -0.04 2.15 2.23 2jppB1 GLN 28 HB3 0.00 0.01 0.05 -0.04 2.02 2.05 2jppB1 GLN 28 HG2 0.00 -0.01 0.05 -0.04 2.40 2.40 2jppB1 GLN 28 HG3 0.00 0.01 0.12 -0.04 2.39 2.48 2jppB1 GLN 28 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 2jppB1 GLN 28 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 2jppB1 GLN 29 H 0.00 0.32 -0.47 -0.55 8.47 7.77 2jppB1 GLN 29 HA 0.00 0.17 0.76 -0.75 4.36 4.54 2jppB1 GLN 29 HB2 0.00 0.01 -0.04 -0.04 2.15 2.07 2jppB1 GLN 29 HB3 0.00 -0.03 0.06 -0.04 2.02 2.02 2jppB1 GLN 29 HG2 0.00 -0.02 -0.14 -0.04 2.40 2.20 2jppB1 GLN 29 HG3 0.00 0.09 0.07 -0.04 2.39 2.52 2jppB1 GLN 29 HE21 0.00 0.03 0.00 -0.04 6.97 6.97 2jppB1 GLN 29 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.63 2jppB1 VAL 30 H 0.00 0.23 0.11 -0.55 8.24 8.04 2jppB1 VAL 30 HA 0.00 0.09 0.86 -0.75 4.13 4.32 2jppB1 VAL 30 HB 0.00 -0.03 0.05 -0.04 2.12 2.09 2jppB1 VAL 30 HG13 -0.00 0.00 -0.17 -0.04 0.97 0.76 2jppB1 VAL 30 HG23 0.00 0.02 -0.30 -0.04 0.95 0.63 2jppB1 ARG 31 H -0.00 0.52 0.11 -0.55 8.46 8.54 2jppB1 ARG 31 HA -0.00 0.12 0.84 -0.75 4.34 4.55 2jppB1 ARG 31 HB2 -0.00 0.00 -0.05 -0.04 1.90 1.81 2jppB1 ARG 31 HB3 -0.00 -0.05 0.03 -0.04 1.80 1.74 2jppB1 ARG 31 HG2 -0.00 -0.08 -0.24 -0.04 1.67 1.31 2jppB1 ARG 31 HG3 -0.00 0.07 -0.01 -0.04 1.67 1.68 2jppB1 ARG 31 HD2 -0.00 -0.00 -0.10 -0.04 3.22 3.08 2jppB1 ARG 31 HD3 -0.00 0.02 -0.07 -0.04 3.22 3.12 2jppB1 ILE 32 H -0.00 0.26 0.23 -0.55 8.25 8.19 2jppB1 ILE 32 HA -0.00 0.14 1.01 -0.75 4.18 4.57 2jppB1 ILE 32 HB -0.00 -0.02 0.06 -0.04 1.89 1.89 2jppB1 ILE 32 HG12 -0.00 0.02 -0.10 -0.04 1.49 1.36 2jppB1 ILE 32 HG13 -0.00 -0.02 -0.35 -0.04 1.21 0.79 2jppB1 ILE 32 HG23 -0.01 0.04 0.02 -0.04 0.93 0.94 2jppB1 ILE 32 HD13 -0.00 0.00 -0.05 -0.04 0.88 0.79 2jppB1 GLY 33 H -0.01 0.65 0.38 -0.55 8.43 8.90 2jppB1 GLY 33 HA2 -0.01 0.02 0.28 -0.51 4.01 3.79 2jppB1 GLY 33 HA3 -0.01 0.18 0.92 -0.51 4.01 4.58 2jppB1 ILE 34 H -0.02 0.25 0.15 -0.55 8.25 8.09 2jppB1 ILE 34 HA -0.02 0.19 0.98 -0.75 4.18 4.58 2jppB1 ILE 34 HB -0.03 -0.00 0.09 -0.04 1.89 1.90 2jppB1 ILE 34 HG12 -0.02 0.01 -0.08 -0.04 1.49 1.36 2jppB1 ILE 34 HG13 -0.02 0.09 -0.22 -0.04 1.21 1.03 2jppB1 ILE 34 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.71 2jppB1 ILE 34 HD13 -0.02 -0.04 -0.24 -0.04 0.88 0.55 2jppB1 ASN 35 H -0.02 0.68 0.29 -0.55 8.53 8.94 2jppB1 ASN 35 HA -0.02 0.16 1.00 -0.75 4.76 5.15 2jppB1 ASN 35 HB2 -0.01 -0.04 -0.13 -0.04 2.88 2.66 2jppB1 ASN 35 HB3 -0.01 -0.02 0.18 -0.04 2.79 2.89 2jppB1 ASN 35 HD21 -0.01 -0.05 -0.11 -0.04 7.03 6.82 2jppB1 ASN 35 HD22 -0.01 -0.00 -0.12 -0.04 7.74 7.56 2jppB1 ALA 36 H -0.02 0.29 0.18 -0.55 8.40 8.30 2jppB1 ALA 36 HA -0.01 0.31 0.84 -0.75 4.34 4.72 2jppB1 ALA 36 HB3 -0.02 -0.01 -0.08 -0.04 1.41 1.26 2jppB1 PRO 37 HA -0.01 0.11 0.55 -0.51 4.44 4.59 2jppB1 PRO 37 HB2 -0.00 -0.12 0.12 -0.04 2.28 2.24 2jppB1 PRO 37 HB3 -0.01 0.10 0.16 -0.04 2.02 2.23 2jppB1 PRO 37 HG2 -0.01 -0.07 0.04 -0.04 2.03 1.96 2jppB1 PRO 37 HG3 -0.00 0.10 0.10 -0.04 2.03 2.18 2jppB1 PRO 37 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 2jppB1 PRO 37 HD3 -0.01 0.37 0.27 -0.04 3.65 4.24 2jppB1 LYS 38 H -0.00 0.15 0.19 -0.55 8.42 8.20 2jppB1 LYS 38 HA -0.01 0.26 0.58 -0.75 4.32 4.40 2jppB1 LYS 38 HB2 -0.00 -0.04 0.13 -0.04 1.87 1.92 2jppB1 LYS 38 HB3 0.00 0.03 0.15 -0.04 1.79 1.93 2jppB1 LYS 38 HG2 -0.01 -0.01 0.07 -0.04 1.46 1.47 2jppB1 LYS 38 HG3 -0.00 -0.01 0.07 -0.04 1.46 1.48 2jppB1 LYS 38 HD2 0.00 -0.01 0.07 -0.04 1.69 1.71 2jppB1 LYS 38 HD3 -0.01 0.10 0.08 -0.04 1.68 1.81 2jppB1 LYS 38 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.97 2jppB1 LYS 38 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 2jppB1 ASP 39 H -0.00 -0.05 -0.57 -0.55 8.40 7.22 2jppB1 ASP 39 HA 0.01 0.08 0.50 -0.75 4.63 4.46 2jppB1 ASP 39 HB2 0.00 -0.05 0.06 -0.04 2.71 2.69 2jppB1 ASP 39 HB3 -0.00 0.02 -0.04 -0.04 2.70 2.64 2jppB1 VAL 40 H -0.00 0.37 -0.41 -0.55 8.24 7.64 2jppB1 VAL 40 HA 0.01 0.13 0.71 -0.75 4.13 4.22 2jppB1 VAL 40 HB -0.01 -0.05 0.10 -0.04 2.12 2.13 2jppB1 VAL 40 HG13 -0.00 -0.02 -0.24 -0.04 0.97 0.67 2jppB1 VAL 40 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.76 2jppB1 ALA 41 H 0.01 0.12 0.13 -0.55 8.40 8.11 2jppB1 ALA 41 HA -0.01 0.24 0.88 -0.75 4.34 4.69 2jppB1 ALA 41 HB3 0.15 0.00 -0.03 -0.04 1.41 1.49 2jppB1 VAL 42 H -0.26 0.27 0.10 -0.55 8.24 7.79 2jppB1 VAL 42 HA -0.06 0.05 0.58 -0.75 4.13 3.95 2jppB1 VAL 42 HB -0.06 0.08 -0.03 -0.04 2.12 2.06 2jppB1 VAL 42 HG13 -0.11 0.02 -0.10 -0.04 0.97 0.74 2jppB1 VAL 42 HG23 -0.07 -0.01 -0.14 -0.04 0.95 0.68 2jppB1 HIS 43 H 0.02 0.22 0.12 -0.55 8.41 8.23 2jppB1 HIS 43 HA 0.02 0.22 0.73 -0.75 4.63 4.84 2jppB1 HIS 43 HB2 0.07 0.00 -0.13 -0.04 3.26 3.16 2jppB1 HIS 43 HB3 0.08 -0.14 -0.12 -0.04 3.20 2.98 2jppB1 HIS 43 HD2 0.05 -0.04 -0.29 -0.04 6.97 6.64 2jppB1 HIS 43 HE1 0.03 0.02 -0.02 -0.04 7.75 7.74 2jppB1 ARG 44 H 0.16 0.17 0.04 -0.55 8.46 8.27 2jppB1 ARG 44 HA 0.05 0.21 0.97 -0.75 4.34 4.81 2jppB1 ARG 44 HB2 0.03 0.09 0.01 -0.04 1.90 1.99 2jppB1 ARG 44 HB3 0.04 0.03 -0.02 -0.04 1.80 1.80 2jppB1 ARG 44 HG2 0.03 -0.03 -0.06 -0.04 1.67 1.57 2jppB1 ARG 44 HG3 0.03 0.07 0.02 -0.04 1.67 1.75 2jppB1 ARG 44 HD2 0.05 0.07 0.08 -0.04 3.22 3.38 2jppB1 ARG 44 HD3 0.06 -0.18 0.22 -0.04 3.22 3.28 2jppB1 GLU 45 H 0.05 0.27 0.12 -0.55 8.60 8.50 2jppB1 GLU 45 HA 0.06 0.11 0.36 -0.75 4.29 4.07 2jppB1 GLU 45 HB2 0.03 0.06 0.06 -0.04 2.09 2.20 2jppB1 GLU 45 HB3 0.04 -0.04 0.08 -0.04 1.99 2.02 2jppB1 GLU 45 HG2 0.04 0.02 -0.02 -0.04 2.34 2.33 2jppB1 GLU 45 HG3 0.03 0.04 0.04 -0.04 2.34 2.41 2jppB1 GLU 46 H 0.04 0.22 0.32 -0.55 8.60 8.63 2jppB1 GLU 46 HA 0.04 0.06 0.36 -0.75 4.29 3.99 2jppB1 GLU 46 HB2 0.02 0.02 0.15 -0.04 2.09 2.24 2jppB1 GLU 46 HB3 0.02 0.05 0.13 -0.04 1.99 2.15 2jppB1 GLU 46 HG2 0.00 -0.01 -0.07 -0.04 2.34 2.22 2jppB1 GLU 46 HG3 0.00 -0.00 0.07 -0.04 2.34 2.37 2jppB1 ILE 47 H 0.07 0.57 -0.18 -0.55 8.25 8.16 2jppB1 ILE 47 HA 0.02 0.09 0.34 -0.75 4.18 3.88 2jppB1 ILE 47 HB 0.13 -0.19 0.07 -0.04 1.89 1.86 2jppB1 ILE 47 HG12 0.05 0.02 0.11 -0.04 1.49 1.62 2jppB1 ILE 47 HG13 0.08 0.00 0.09 -0.04 1.21 1.34 2jppB1 ILE 47 HG23 0.16 0.03 -0.05 -0.04 0.93 1.02 2jppB1 ILE 47 HD13 0.04 0.02 0.02 -0.04 0.88 0.92 2jppB1 TYR 48 H 0.16 0.30 -0.56 -0.55 8.29 7.64 2jppB1 TYR 48 HA -0.19 0.10 0.43 -0.75 4.56 4.15 2jppB1 TYR 48 HB2 0.02 -0.06 -0.05 -0.04 3.06 2.92 2jppB1 TYR 48 HB3 -0.01 0.13 0.05 -0.04 2.98 3.12 2jppB1 TYR 48 HD2 -0.06 -0.00 -0.04 -0.04 7.15 7.01 2jppB1 TYR 48 HE2 -0.02 0.02 -0.05 -0.04 6.85 6.76 2jppB1 GLN 49 H -0.01 0.21 -0.10 -0.55 8.47 8.03 2jppB1 GLN 49 HA -0.38 0.09 0.45 -0.75 4.36 3.77 2jppB1 GLN 49 HB2 -0.05 0.06 0.08 -0.04 2.15 2.21 2jppB1 GLN 49 HB3 -0.09 0.02 0.07 -0.04 2.02 1.97 2jppB1 GLN 49 HG2 -0.14 0.03 -0.00 -0.04 2.40 2.25 2jppB1 GLN 49 HG3 0.02 -0.04 0.01 -0.04 2.39 2.35 2jppB1 GLN 49 HE21 0.07 0.00 -0.05 -0.04 6.97 6.96 2jppB1 GLN 49 HE22 0.03 0.00 -0.03 -0.04 7.69 7.65 2jppB1 ARG 50 H -0.07 0.30 -0.42 -0.55 8.46 7.71 2jppB1 ARG 50 HA -0.06 0.06 0.44 -0.75 4.34 4.03 2jppB1 ARG 50 HB2 -0.02 0.07 0.02 -0.04 1.90 1.93 2jppB1 ARG 50 HB3 -0.03 0.09 0.03 -0.04 1.80 1.85 2jppB1 ARG 50 HG2 -0.02 0.01 0.01 -0.04 1.67 1.63 2jppB1 ARG 50 HG3 -0.02 -0.01 0.05 -0.04 1.67 1.65 2jppB1 ARG 50 HD2 -0.00 -0.04 -0.05 -0.04 3.22 3.09 2jppB1 ARG 50 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.15 2jppB1 ILE 51 H -0.15 0.32 -0.45 -0.55 8.25 7.41 2jppB1 ILE 51 HA -0.08 0.06 0.49 -0.75 4.18 3.90 2jppB1 ILE 51 HB -0.21 0.20 0.12 -0.04 1.89 1.95 2jppB1 ILE 51 HG12 -0.13 -0.05 0.04 -0.04 1.49 1.31 2jppB1 ILE 51 HG13 -0.16 0.15 0.10 -0.04 1.21 1.25 2jppB1 ILE 51 HG23 -0.08 -0.02 -0.07 -0.04 0.93 0.72 2jppB1 ILE 51 HD13 -0.41 -0.02 0.04 -0.04 0.88 0.45 2jppB1 GLN 52 H -0.16 0.22 -0.39 -0.55 8.47 7.59 2jppB1 GLN 52 HA -0.09 0.05 0.34 -0.75 4.36 3.90 2jppB1 GLN 52 HB2 -0.12 0.18 0.06 -0.04 2.15 2.23 2jppB1 GLN 52 HB3 -0.09 -0.04 0.11 -0.04 2.02 1.96 2jppB1 GLN 52 HG2 -0.29 0.02 0.08 -0.04 2.40 2.17 2jppB1 GLN 52 HG3 -0.20 -0.04 0.04 -0.04 2.39 2.15 2jppB1 GLN 52 HE21 -0.23 0.01 -0.11 -0.04 6.97 6.59 2jppB1 GLN 52 HE22 -0.10 -0.00 -0.08 -0.04 7.69 7.46 2jppB1 ALA 53 H -0.07 0.23 -0.85 -0.55 8.40 7.17 2jppB1 ALA 53 HA -0.04 0.07 0.38 -0.75 4.34 3.99 2jppB1 ALA 53 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41