============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 51 0.840 -2.277 -25.348 -2.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jssB1 THR 1 HA 0.00 -0.12 0.21 -0.75 4.39 3.72 2jssB1 THR 1 HB 0.00 -0.10 0.03 -0.04 4.32 4.22 2jssB1 THR 1 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 2jssB1 VAL 2 H 0.00 0.01 0.08 -0.55 8.24 7.77 2jssB1 VAL 2 HA 0.00 0.10 0.35 -0.75 4.13 3.82 2jssB1 VAL 2 HB 0.00 -0.39 0.29 -0.04 2.12 1.98 2jssB1 VAL 2 HG13 0.00 0.02 0.11 -0.04 0.97 1.06 2jssB1 VAL 2 HG23 0.00 0.02 -0.07 -0.04 0.95 0.86 2jssB1 GLU 3 H 0.00 -0.30 0.26 -0.55 8.60 8.01 2jssB1 GLU 3 HA 0.00 0.16 0.46 -0.75 4.29 4.16 2jssB1 GLU 3 HB2 0.00 0.20 -0.29 -0.04 2.09 1.97 2jssB1 GLU 3 HB3 0.00 -0.04 -0.01 -0.04 1.99 1.90 2jssB1 GLU 3 HG2 0.00 -0.02 0.06 -0.04 2.34 2.35 2jssB1 GLU 3 HG3 0.00 -0.04 0.20 -0.04 2.34 2.47 2jssB1 ASP 4 H 0.00 -0.46 0.28 -0.55 8.40 7.67 2jssB1 ASP 4 HA 0.00 0.12 0.45 -0.75 4.63 4.44 2jssB1 ASP 4 HB2 0.00 0.05 0.11 -0.04 2.71 2.83 2jssB1 ASP 4 HB3 0.00 0.23 0.09 -0.04 2.70 2.98 2jssB1 SER 5 H 0.00 -0.39 0.23 -0.55 8.46 7.76 2jssB1 SER 5 HA 0.00 -0.05 0.45 -0.75 4.49 4.14 2jssB1 SER 5 HB2 0.00 0.24 -0.29 -0.04 3.95 3.87 2jssB1 SER 5 HB3 0.00 -0.09 0.05 -0.04 3.93 3.86 2jssB1 GLU 6 H 0.00 0.04 0.09 -0.55 8.60 8.18 2jssB1 GLU 6 HA 0.00 0.33 0.78 -0.75 4.29 4.65 2jssB1 GLU 6 HB2 0.00 -0.06 0.12 -0.04 2.09 2.10 2jssB1 GLU 6 HB3 -0.00 0.05 0.19 -0.04 1.99 2.20 2jssB1 GLU 6 HG2 0.00 -0.02 -0.63 -0.04 2.34 1.65 2jssB1 GLU 6 HG3 -0.00 0.02 -0.08 -0.04 2.34 2.24 2jssB1 SER 7 H 0.00 0.25 -0.06 -0.55 8.46 8.10 2jssB1 SER 7 HA 0.00 0.05 0.27 -0.75 4.49 4.05 2jssB1 SER 7 HB2 0.00 0.00 0.05 -0.04 3.95 3.96 2jssB1 SER 7 HB3 0.00 0.03 -0.06 -0.04 3.93 3.86 2jssB1 ASP 8 H 0.00 -0.22 -1.22 -0.55 8.40 6.42 2jssB1 ASP 8 HA 0.00 0.03 0.25 -0.75 4.63 4.15 2jssB1 ASP 8 HB2 0.00 -0.05 -0.07 -0.04 2.71 2.55 2jssB1 ASP 8 HB3 0.00 0.04 -0.15 -0.04 2.70 2.55 2jssB1 MET 9 H 0.00 0.32 -0.20 -0.55 8.47 8.04 2jssB1 MET 9 HA -0.00 0.02 0.36 -0.75 4.52 4.15 2jssB1 MET 9 HB2 -0.00 -0.02 -0.00 -0.04 2.15 2.09 2jssB1 MET 9 HB3 0.00 0.10 -0.25 -0.04 2.03 1.84 2jssB1 MET 9 HG2 0.00 0.05 -0.06 -0.04 2.63 2.57 2jssB1 MET 9 HG3 -0.00 -0.03 -0.09 -0.04 2.56 2.40 2jssB1 MET 9 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 2jssB1 ASP 10 H 0.00 0.87 0.44 -0.55 8.40 9.16 2jssB1 ASP 10 HA 0.00 0.00 0.47 -0.75 4.63 4.35 2jssB1 ASP 10 HB2 0.00 0.26 0.03 -0.04 2.71 2.95 2jssB1 ASP 10 HB3 0.00 -0.02 0.05 -0.04 2.70 2.69 2jssB1 ASP 11 H 0.00 0.22 0.15 -0.55 8.40 8.23 2jssB1 ASP 11 HA 0.00 0.20 0.78 -0.75 4.63 4.85 2jssB1 ASP 11 HB2 0.00 0.04 0.04 -0.04 2.71 2.75 2jssB1 ASP 11 HB3 0.00 0.06 0.06 -0.04 2.70 2.79 2jssB1 ALA 12 H 0.00 0.11 0.06 -0.55 8.40 8.03 2jssB1 ALA 12 HA 0.00 0.13 0.36 -0.75 4.34 4.07 2jssB1 ALA 12 HB3 0.00 0.03 0.06 -0.04 1.41 1.47 2jssB1 LYS 13 H 0.00 0.11 -0.58 -0.55 8.42 7.40 2jssB1 LYS 13 HA 0.00 -0.01 0.47 -0.75 4.32 4.03 2jssB1 LYS 13 HB2 0.00 -0.01 0.03 -0.04 1.87 1.85 2jssB1 LYS 13 HB3 0.00 0.01 0.03 -0.04 1.79 1.80 2jssB1 LYS 13 HG2 0.00 0.05 0.06 -0.04 1.46 1.52 2jssB1 LYS 13 HG3 0.00 0.06 -0.12 -0.04 1.46 1.35 2jssB1 LYS 13 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 2jssB1 LYS 13 HD3 0.00 0.12 0.08 -0.04 1.68 1.84 2jssB1 LYS 13 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.87 2jssB1 LYS 13 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2jssB1 LEU 14 H 0.00 0.22 -0.11 -0.55 8.37 7.93 2jssB1 LEU 14 HA 0.00 0.05 0.33 -0.75 4.35 3.97 2jssB1 LEU 14 HB2 0.00 0.10 0.14 -0.04 1.64 1.83 2jssB1 LEU 14 HB3 0.00 0.01 0.07 -0.04 1.64 1.68 2jssB1 LEU 14 HG 0.00 -0.06 0.11 -0.04 1.64 1.65 2jssB1 LEU 14 HD13 0.00 0.01 0.10 -0.04 0.93 1.00 2jssB1 LEU 14 HD23 0.00 0.00 0.04 -0.04 0.89 0.89 2jssB1 ASP 15 H 0.00 0.09 -0.89 -0.55 8.40 7.05 2jssB1 ASP 15 HA 0.00 0.08 0.51 -0.75 4.63 4.46 2jssB1 ASP 15 HB2 0.00 -0.03 0.03 -0.04 2.71 2.67 2jssB1 ASP 15 HB3 0.00 0.12 0.10 -0.04 2.70 2.87 2jssB1 ALA 16 H 0.00 0.23 -0.06 -0.55 8.40 8.03 2jssB1 ALA 16 HA 0.00 0.20 0.92 -0.75 4.34 4.71 2jssB1 ALA 16 HB3 0.00 -0.05 0.10 -0.04 1.41 1.43 2jssB1 LEU 17 H 0.00 0.11 0.29 -0.55 8.37 8.23 2jssB1 LEU 17 HA 0.00 -0.03 0.35 -0.75 4.35 3.92 2jssB1 LEU 17 HB2 0.00 0.10 -0.33 -0.04 1.64 1.37 2jssB1 LEU 17 HB3 0.00 0.12 0.29 -0.04 1.64 2.00 2jssB1 LEU 17 HG 0.00 -0.14 0.20 -0.04 1.64 1.66 2jssB1 LEU 17 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 2jssB1 LEU 17 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 2jssB1 MET 18 H 0.00 0.06 -0.61 -0.55 8.47 7.38 2jssB1 MET 18 HA 0.00 0.13 0.39 -0.75 4.52 4.28 2jssB1 MET 18 HB2 0.00 -0.03 0.04 -0.04 2.15 2.12 2jssB1 MET 18 HB3 0.00 0.01 0.16 -0.04 2.03 2.16 2jssB1 MET 18 HG2 0.00 0.00 0.01 -0.04 2.63 2.60 2jssB1 MET 18 HG3 0.00 0.12 -0.08 -0.04 2.56 2.55 2jssB1 MET 18 HE3 0.00 0.02 0.01 -0.04 2.10 2.09 2jssB1 GLY 19 H 0.00 0.55 -1.00 -0.55 8.43 7.44 2jssB1 GLY 19 HA2 0.00 0.06 0.34 -0.51 4.01 3.90 2jssB1 GLY 19 HA3 0.00 0.03 0.22 -0.51 4.01 3.75 2jssB1 ASN 20 H 0.00 0.20 -0.28 -0.55 8.53 7.90 2jssB1 ASN 20 HA 0.00 0.06 0.33 -0.75 4.76 4.39 2jssB1 ASN 20 HB2 0.00 0.13 -0.33 -0.04 2.88 2.64 2jssB1 ASN 20 HB3 0.00 0.05 0.27 -0.04 2.79 3.06 2jssB1 ASN 20 HD21 0.00 0.05 -0.01 -0.04 7.03 7.02 2jssB1 ASN 20 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71 2jssB1 GLU 21 H 0.00 0.98 -0.02 -0.55 8.60 9.02 2jssB1 GLU 21 HA 0.00 0.01 0.25 -0.75 4.29 3.80 2jssB1 GLU 21 HB2 0.00 0.09 -0.45 -0.04 2.09 1.69 2jssB1 GLU 21 HB3 0.00 -0.01 0.15 -0.04 1.99 2.09 2jssB1 GLU 21 HG2 0.00 0.01 0.01 -0.04 2.34 2.31 2jssB1 GLU 21 HG3 0.00 -0.04 -0.19 -0.04 2.34 2.07 2jssB1 GLY 22 H 0.00 -0.09 -1.11 -0.55 8.43 6.68 2jssB1 GLY 22 HA2 0.00 0.12 0.32 -0.51 4.01 3.94 2jssB1 GLY 22 HA3 0.00 -0.05 0.30 -0.51 4.01 3.75 2jssB1 GLU 23 H 0.00 0.14 -0.03 -0.55 8.60 8.17 2jssB1 GLU 23 HA -0.00 0.11 0.48 -0.75 4.29 4.13 2jssB1 GLU 23 HB2 0.00 0.04 0.08 -0.04 2.09 2.17 2jssB1 GLU 23 HB3 0.00 -0.02 0.13 -0.04 1.99 2.06 2jssB1 GLU 23 HG2 0.00 -0.05 0.01 -0.04 2.34 2.25 2jssB1 GLU 23 HG3 0.00 0.05 0.02 -0.04 2.34 2.37 2jssB1 GLU 24 H -0.00 0.90 -0.75 -0.55 8.60 8.20 2jssB1 GLU 24 HA -0.00 0.02 0.23 -0.75 4.29 3.79 2jssB1 GLU 24 HB2 -0.00 0.18 0.04 -0.04 2.09 2.26 2jssB1 GLU 24 HB3 -0.00 0.02 0.03 -0.04 1.99 1.99 2jssB1 GLU 24 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 2jssB1 GLU 24 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 2jssB1 GLU 25 H -0.00 0.16 -0.25 -0.55 8.60 7.96 2jssB1 GLU 25 HA -0.00 0.06 0.37 -0.75 4.29 3.97 2jssB1 GLU 25 HB2 -0.00 0.03 0.03 -0.04 2.09 2.11 2jssB1 GLU 25 HB3 -0.00 0.02 0.10 -0.04 1.99 2.08 2jssB1 GLU 25 HG2 -0.00 -0.16 -0.03 -0.04 2.34 2.11 2jssB1 GLU 25 HG3 -0.00 0.08 -0.15 -0.04 2.34 2.24 2jssB1 GLU 26 H -0.00 0.15 -0.33 -0.55 8.60 7.87 2jssB1 GLU 26 HA -0.00 0.13 0.55 -0.75 4.29 4.21 2jssB1 GLU 26 HB2 -0.00 -0.06 0.05 -0.04 2.09 2.04 2jssB1 GLU 26 HB3 -0.00 0.03 0.11 -0.04 1.99 2.09 2jssB1 GLU 26 HG2 -0.00 0.03 0.00 -0.04 2.34 2.33 2jssB1 GLU 26 HG3 -0.00 -0.03 -0.07 -0.04 2.34 2.21 2jssB1 ASP 27 H -0.00 0.49 -1.04 -0.55 8.40 7.31 2jssB1 ASP 27 HA -0.00 -0.01 0.28 -0.75 4.63 4.14 2jssB1 ASP 27 HB2 -0.00 -0.10 0.04 -0.04 2.71 2.60 2jssB1 ASP 27 HB3 -0.00 0.08 0.19 -0.04 2.70 2.92 2jssB1 ASP 28 H -0.00 0.07 -0.13 -0.55 8.40 7.80 2jssB1 ASP 28 HA -0.00 0.18 0.42 -0.75 4.63 4.47 2jssB1 ASP 28 HB2 -0.00 0.19 -0.33 -0.04 2.71 2.53 2jssB1 ASP 28 HB3 -0.00 -0.12 -0.02 -0.04 2.70 2.52 2jssB1 LEU 29 H -0.00 0.11 0.09 -0.55 8.37 8.03 2jssB1 LEU 29 HA -0.00 -0.03 0.34 -0.75 4.35 3.90 2jssB1 LEU 29 HB2 -0.00 0.05 0.17 -0.04 1.64 1.82 2jssB1 LEU 29 HB3 -0.00 0.02 0.15 -0.04 1.64 1.77 2jssB1 LEU 29 HG -0.00 -0.15 0.12 -0.04 1.64 1.56 2jssB1 LEU 29 HD13 -0.00 0.06 -0.18 -0.04 0.93 0.77 2jssB1 LEU 29 HD23 -0.00 0.03 0.07 -0.04 0.89 0.95 2jssB1 ALA 30 H -0.00 -0.08 0.11 -0.55 8.40 7.88 2jssB1 ALA 30 HA -0.00 0.04 0.53 -0.75 4.34 4.16 2jssB1 ALA 30 HB3 -0.00 0.08 0.02 -0.04 1.41 1.47 2jssB1 GLU 31 H -0.00 0.30 0.16 -0.55 8.60 8.51 2jssB1 GLU 31 HA -0.00 0.09 0.31 -0.75 4.29 3.94 2jssB1 GLU 31 HB2 -0.00 -0.01 -0.03 -0.04 2.09 2.01 2jssB1 GLU 31 HB3 -0.00 0.05 0.13 -0.04 1.99 2.12 2jssB1 GLU 31 HG2 -0.00 0.05 0.13 -0.04 2.34 2.48 2jssB1 GLU 31 HG3 -0.00 -0.09 0.08 -0.04 2.34 2.29 2jssB1 ILE 32 H -0.00 -0.22 -1.21 -0.55 8.25 6.26 2jssB1 ILE 32 HA -0.00 0.04 0.26 -0.75 4.18 3.72 2jssB1 ILE 32 HB -0.00 -0.10 0.15 -0.04 1.89 1.89 2jssB1 ILE 32 HG12 -0.00 -0.06 -0.04 -0.04 1.49 1.35 2jssB1 ILE 32 HG13 -0.00 0.29 0.09 -0.04 1.21 1.55 2jssB1 ILE 32 HG23 -0.00 -0.00 -0.01 -0.04 0.93 0.87 2jssB1 ILE 32 HD13 -0.00 0.01 0.05 -0.04 0.88 0.90 2jssB1 ASP 33 H -0.00 0.11 0.11 -0.55 8.40 8.07 2jssB1 ASP 33 HA -0.00 -0.03 0.37 -0.75 4.63 4.22 2jssB1 ASP 33 HB2 -0.00 0.01 -0.08 -0.04 2.71 2.60 2jssB1 ASP 33 HB3 -0.00 0.27 -0.17 -0.04 2.70 2.76 2jssB1 THR 34 H -0.00 -0.12 -1.00 -0.55 8.28 6.61 2jssB1 THR 34 HA -0.00 0.15 0.84 -0.75 4.39 4.62 2jssB1 THR 34 HB -0.00 -0.09 0.20 -0.04 4.32 4.39 2jssB1 THR 34 HG23 -0.00 0.04 -0.09 -0.04 1.22 1.13 2jssB1 SER 35 H -0.00 0.04 -0.05 -0.55 8.46 7.90 2jssB1 SER 35 HA -0.00 0.30 0.59 -0.75 4.49 4.62 2jssB1 SER 35 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.92 2jssB1 SER 35 HB3 -0.00 0.08 0.04 -0.04 3.93 4.01 2jssB1 ASN 36 H -0.00 -0.02 -0.17 -0.55 8.53 7.79 2jssB1 ASN 36 HA -0.00 0.14 0.43 -0.75 4.76 4.58 2jssB1 ASN 36 HB2 -0.00 0.02 -0.04 -0.04 2.88 2.81 2jssB1 ASN 36 HB3 -0.00 0.04 0.03 -0.04 2.79 2.82 2jssB1 ASN 36 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.94 2jssB1 ASN 36 HD22 -0.00 0.04 -0.02 -0.04 7.74 7.72 2jssB1 ILE 37 H -0.00 -0.08 -0.45 -0.55 8.25 7.17 2jssB1 ILE 37 HA -0.00 0.08 0.49 -0.75 4.18 3.99 2jssB1 ILE 37 HB -0.00 0.02 0.16 -0.04 1.89 2.03 2jssB1 ILE 37 HG12 -0.00 0.03 0.06 -0.04 1.49 1.53 2jssB1 ILE 37 HG13 -0.00 0.02 0.01 -0.04 1.21 1.20 2jssB1 ILE 37 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.81 2jssB1 ILE 37 HD13 -0.00 -0.03 -0.07 -0.04 0.88 0.74 2jssB1 ILE 38 H -0.00 0.40 0.02 -0.55 8.25 8.13 2jssB1 ILE 38 HA -0.00 0.19 0.71 -0.75 4.18 4.33 2jssB1 ILE 38 HB -0.00 -0.10 0.05 -0.04 1.89 1.79 2jssB1 ILE 38 HG12 -0.00 -0.02 -0.06 -0.04 1.49 1.37 2jssB1 ILE 38 HG13 -0.00 -0.03 0.02 -0.04 1.21 1.16 2jssB1 ILE 38 HG23 -0.00 0.02 -0.21 -0.04 0.93 0.70 2jssB1 ILE 38 HD13 -0.00 0.00 -0.20 -0.04 0.88 0.64 2jssB1 THR 39 H -0.00 0.18 0.08 -0.55 8.28 7.99 2jssB1 THR 39 HA -0.00 -0.02 0.45 -0.75 4.39 4.07 2jssB1 THR 39 HB -0.00 -0.04 -0.07 -0.04 4.32 4.16 2jssB1 THR 39 HG23 -0.00 0.01 0.16 -0.04 1.22 1.35 2jssB1 SER 40 H -0.00 0.21 0.09 -0.55 8.46 8.21 2jssB1 SER 40 HA -0.00 0.15 0.57 -0.75 4.49 4.45 2jssB1 SER 40 HB2 -0.00 0.08 -0.26 -0.04 3.95 3.73 2jssB1 SER 40 HB3 -0.00 0.05 0.05 -0.04 3.93 3.98 2jssB1 GLY 41 H -0.00 0.11 0.13 -0.55 8.43 8.13 2jssB1 GLY 41 HA2 -0.00 0.03 0.32 -0.51 4.01 3.86 2jssB1 GLY 41 HA3 -0.00 0.16 0.56 -0.51 4.01 4.22 2jssB1 ARG 42 H -0.00 -0.16 -0.09 -0.55 8.46 7.66 2jssB1 ARG 42 HA -0.00 0.10 0.44 -0.75 4.34 4.13 2jssB1 ARG 42 HB2 -0.00 0.00 -0.01 -0.04 1.90 1.85 2jssB1 ARG 42 HB3 -0.00 0.22 -0.15 -0.04 1.80 1.83 2jssB1 ARG 42 HG2 -0.00 -0.16 -0.48 -0.04 1.67 0.98 2jssB1 ARG 42 HG3 -0.00 0.08 -0.21 -0.04 1.67 1.50 2jssB1 ARG 42 HD2 -0.00 0.05 -0.17 -0.04 3.22 3.06 2jssB1 ARG 42 HD3 -0.00 0.02 -0.16 -0.04 3.22 3.04 2jssB1 ARG 43 H -0.00 0.01 -0.07 -0.55 8.46 7.84 2jssB1 ARG 43 HA -0.00 0.04 0.49 -0.75 4.34 4.11 2jssB1 ARG 43 HB2 -0.00 0.14 -0.22 -0.04 1.90 1.78 2jssB1 ARG 43 HB3 -0.00 0.01 0.10 -0.04 1.80 1.86 2jssB1 ARG 43 HG2 -0.00 0.16 -0.01 -0.04 1.67 1.78 2jssB1 ARG 43 HG3 -0.00 -0.03 0.09 -0.04 1.67 1.69 2jssB1 ARG 43 HD2 -0.00 -0.00 0.03 -0.04 3.22 3.20 2jssB1 ARG 43 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.18 2jssB1 THR 44 H -0.00 0.02 0.07 -0.55 8.28 7.82 2jssB1 THR 44 HA -0.00 0.20 0.51 -0.75 4.39 4.34 2jssB1 THR 44 HB -0.00 0.01 0.15 -0.04 4.32 4.43 2jssB1 THR 44 HG23 -0.00 0.06 0.15 -0.04 1.22 1.39 2jssB1 ARG 45 H -0.00 0.19 0.15 -0.55 8.46 8.24 2jssB1 ARG 45 HA -0.01 -0.02 0.44 -0.75 4.34 4.01 2jssB1 ARG 45 HB2 -0.00 -0.02 0.02 -0.04 1.90 1.85 2jssB1 ARG 45 HB3 -0.00 0.27 0.05 -0.04 1.80 2.07 2jssB1 ARG 45 HG2 -0.00 -0.12 -0.21 -0.04 1.67 1.30 2jssB1 ARG 45 HG3 -0.00 0.01 -0.01 -0.04 1.67 1.62 2jssB1 ARG 45 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 2jssB1 ARG 45 HD3 -0.00 0.07 -0.06 -0.04 3.22 3.18 2jssB1 GLY 46 H -0.01 0.11 0.09 -0.55 8.43 8.07 2jssB1 GLY 46 HA2 -0.01 0.06 0.36 -0.51 4.01 3.91 2jssB1 GLY 46 HA3 -0.01 0.14 0.62 -0.51 4.01 4.26 2jssB1 LYS 47 H -0.01 -0.01 0.04 -0.55 8.42 7.89 2jssB1 LYS 47 HA -0.02 0.02 0.31 -0.75 4.32 3.88 2jssB1 LYS 47 HB2 -0.02 -0.05 0.12 -0.04 1.87 1.87 2jssB1 LYS 47 HB3 -0.02 -0.03 -0.01 -0.04 1.79 1.70 2jssB1 LYS 47 HG2 -0.01 -0.10 -0.60 -0.04 1.46 0.70 2jssB1 LYS 47 HG3 -0.02 0.13 -0.19 -0.04 1.46 1.34 2jssB1 LYS 47 HD2 -0.02 -0.02 -0.10 -0.04 1.69 1.51 2jssB1 LYS 47 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.52 2jssB1 LYS 47 HE2 -0.01 0.00 -0.09 -0.04 2.99 2.85 2jssB1 LYS 47 HE3 -0.02 0.01 -0.09 -0.04 2.99 2.85 2jssB1 VAL 48 H -0.03 0.16 0.10 -0.55 8.24 7.92 2jssB1 VAL 48 HA -0.03 0.14 0.67 -0.75 4.13 4.15 2jssB1 VAL 48 HB -0.04 -0.05 -0.00 -0.04 2.12 1.98 2jssB1 VAL 48 HG13 -0.05 0.00 -0.17 -0.04 0.97 0.71 2jssB1 VAL 48 HG23 -0.02 0.00 -0.27 -0.04 0.95 0.62 2jssB1 ILE 49 H -0.05 0.16 0.09 -0.55 8.25 7.90 2jssB1 ILE 49 HA -0.11 0.19 0.87 -0.75 4.18 4.37 2jssB1 ILE 49 HB -0.06 -0.02 0.10 -0.04 1.89 1.86 2jssB1 ILE 49 HG12 -0.05 -0.05 -0.28 -0.04 1.49 1.07 2jssB1 ILE 49 HG13 -0.03 0.05 -0.04 -0.04 1.21 1.15 2jssB1 ILE 49 HG23 -0.04 0.03 -0.10 -0.04 0.93 0.78 2jssB1 ILE 49 HD13 -0.03 0.01 0.05 -0.04 0.88 0.86 2jssB1 ASP 50 H -0.19 0.13 0.14 -0.55 8.40 7.92 2jssB1 ASP 50 HA -0.55 0.05 0.36 -0.75 4.63 3.74 2jssB1 ASP 50 HB2 -0.05 0.08 -0.27 -0.04 2.71 2.44 2jssB1 ASP 50 HB3 0.10 -0.13 0.19 -0.04 2.70 2.82 2jssB1 TYR 51 H 0.08 -0.02 0.18 -0.55 8.29 7.98 2jssB1 TYR 51 HA 0.00 0.27 0.65 -0.75 4.56 4.73 2jssB1 TYR 51 HB2 0.00 -0.09 0.19 -0.04 3.06 3.13 2jssB1 TYR 51 HB3 0.00 0.06 0.19 -0.04 2.98 3.19 2jssB1 TYR 51 HD2 0.00 -0.04 -0.04 -0.04 7.15 7.03 2jssB1 TYR 51 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 2jssB1 LYS 52 H 0.20 0.24 0.17 -0.55 8.42 8.48 2jssB1 LYS 52 HA 0.06 0.06 0.42 -0.75 4.32 4.10 2jssB1 LYS 52 HB2 0.05 0.07 0.16 -0.04 1.87 2.11 2jssB1 LYS 52 HB3 0.05 0.02 0.08 -0.04 1.79 1.90 2jssB1 LYS 52 HG2 0.03 0.00 -0.12 -0.04 1.46 1.33 2jssB1 LYS 52 HG3 0.03 -0.02 0.11 -0.04 1.46 1.54 2jssB1 LYS 52 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 2jssB1 LYS 52 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2jssB1 LYS 52 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 2jssB1 LYS 52 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 2jssB1 LYS 53 H 0.10 0.02 -0.54 -0.55 8.42 7.44 2jssB1 LYS 53 HA 0.03 0.07 0.34 -0.75 4.32 4.00 2jssB1 LYS 53 HB2 0.03 0.06 0.07 -0.04 1.87 1.99 2jssB1 LYS 53 HB3 0.06 0.00 0.08 -0.04 1.79 1.89 2jssB1 LYS 53 HG2 0.06 -0.08 0.01 -0.04 1.46 1.42 2jssB1 LYS 53 HG3 0.05 0.07 -0.02 -0.04 1.46 1.52 2jssB1 LYS 53 HD2 -0.01 0.08 -0.18 -0.04 1.69 1.54 2jssB1 LYS 53 HD3 0.01 0.04 -0.51 -0.04 1.68 1.17 2jssB1 LYS 53 HE2 0.01 0.01 -0.08 -0.04 2.99 2.90 2jssB1 LYS 53 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.90 2jssB1 THR 54 H 0.03 0.67 -0.47 -0.55 8.28 7.97 2jssB1 THR 54 HA 0.00 0.07 0.51 -0.75 4.39 4.22 2jssB1 THR 54 HB 0.01 0.02 0.13 -0.04 4.32 4.44 2jssB1 THR 54 HG23 -0.00 0.00 -0.09 -0.04 1.22 1.09 2jssB1 ALA 55 H 0.02 0.12 0.05 -0.55 8.40 8.05 2jssB1 ALA 55 HA 0.01 0.04 0.35 -0.75 4.34 3.98 2jssB1 ALA 55 HB3 0.02 0.01 0.12 -0.04 1.41 1.51 2jssB1 GLU 56 H 0.02 0.23 -0.95 -0.55 8.60 7.35 2jssB1 GLU 56 HA 0.01 0.12 0.59 -0.75 4.29 4.25 2jssB1 GLU 56 HB2 0.01 0.07 0.19 -0.04 2.09 2.32 2jssB1 GLU 56 HB3 0.01 0.00 0.01 -0.04 1.99 1.97 2jssB1 GLU 56 HG2 0.01 0.01 -0.07 -0.04 2.34 2.25 2jssB1 GLU 56 HG3 0.02 0.12 -0.09 -0.04 2.34 2.35 2jssB1 GLU 57 H 0.01 0.50 0.19 -0.55 8.60 8.76 2jssB1 GLU 57 HA 0.00 -0.05 0.32 -0.75 4.29 3.81 2jssB1 GLU 57 HB2 0.01 -0.06 0.13 -0.04 2.09 2.12 2jssB1 GLU 57 HB3 0.00 0.07 0.18 -0.04 1.99 2.20 2jssB1 GLU 57 HG2 0.00 -0.01 -0.28 -0.04 2.34 2.01 2jssB1 GLU 57 HG3 0.00 0.15 -0.11 -0.04 2.34 2.34 2jssB1 LEU 58 H 0.01 0.70 -0.43 -0.55 8.37 8.10 2jssB1 LEU 58 HA 0.00 0.08 0.51 -0.75 4.35 4.18 2jssB1 LEU 58 HB2 0.00 -0.05 -0.00 -0.04 1.64 1.55 2jssB1 LEU 58 HB3 0.00 -0.05 0.00 -0.04 1.64 1.56 2jssB1 LEU 58 HG 0.00 0.00 0.00 -0.04 1.64 1.61 2jssB1 LEU 58 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 2jssB1 LEU 58 HD23 0.00 -0.01 -0.24 -0.04 0.89 0.61 2jssB1 ASP 59 H 0.01 0.38 -0.12 -0.55 8.40 8.12 2jssB1 ASP 59 HA 0.00 0.00 0.41 -0.75 4.63 4.29 2jssB1 ASP 59 HB2 0.00 -0.04 0.23 -0.04 2.71 2.87 2jssB1 ASP 59 HB3 0.01 0.09 0.22 -0.04 2.70 2.97 2jssB1 LYS 60 H 0.00 0.25 -0.82 -0.55 8.42 7.30 2jssB1 LYS 60 HA 0.00 0.17 0.82 -0.75 4.32 4.56 2jssB1 LYS 60 HB2 0.00 0.03 -0.04 -0.04 1.87 1.83 2jssB1 LYS 60 HB3 0.00 -0.05 0.11 -0.04 1.79 1.81 2jssB1 LYS 60 HG2 0.00 -0.07 -0.04 -0.04 1.46 1.32 2jssB1 LYS 60 HG3 0.00 0.10 -0.12 -0.04 1.46 1.40 2jssB1 LYS 60 HD2 0.00 0.11 -0.16 -0.04 1.69 1.60 2jssB1 LYS 60 HD3 0.00 -0.10 -0.08 -0.04 1.68 1.47 2jssB1 LYS 60 HE2 0.00 0.08 -0.13 -0.04 2.99 2.89 2jssB1 LYS 60 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 2jssB1 LYS 61 H 0.00 0.36 -0.13 -0.55 8.42 8.09 2jssB1 LYS 61 HA 0.00 0.01 0.44 -0.75 4.32 4.02 2jssB1 LYS 61 HB2 0.00 0.06 -0.26 -0.04 1.87 1.63 2jssB1 LYS 61 HB3 0.00 -0.07 0.20 -0.04 1.79 1.88 2jssB1 LYS 61 HG2 0.00 -0.08 0.00 -0.04 1.46 1.34 2jssB1 LYS 61 HG3 0.00 0.02 0.11 -0.04 1.46 1.55 2jssB1 LYS 61 HD2 0.00 0.24 -0.16 -0.04 1.69 1.73 2jssB1 LYS 61 HD3 0.00 -0.03 -0.29 -0.04 1.68 1.32 2jssB1 LYS 61 HE2 0.00 -0.07 -0.03 -0.04 2.99 2.85 2jssB1 LYS 61 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 2jssB1 GLU 62 H 0.00 -0.12 -1.08 -0.55 8.60 6.85 2jssB1 GLU 62 HA 0.00 0.10 0.17 -0.75 4.29 3.81 2jssB1 GLU 62 HB2 0.00 0.00 0.02 -0.04 2.09 2.08 2jssB1 GLU 62 HB3 0.00 -0.01 -0.03 -0.04 1.99 1.91 2jssB1 GLU 62 HG2 0.00 -0.04 0.03 -0.04 2.34 2.29 2jssB1 GLU 62 HG3 0.00 0.01 0.03 -0.04 2.34 2.34