============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 4 1.000 57.870 13.312 -13.683 -99.200 -91.000 HIS 5 0.900 61.004 17.767 -19.039 -99.200 -91.000 TYR 15 0.840 53.358 1.054 -5.043 -99.200 -91.000 TYR 28 0.840 62.436 0.222 6.316 -99.200 -91.000 PHE 29 1.000 62.663 7.050 2.920 -99.200 -91.000 PHE 42 1.000 62.400 -1.434 0.816 -99.200 -91.000 PHE 50 1.000 64.059 0.901 -4.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g91A11 MET 1 HA 0.00 -0.04 0.15 -0.75 4.52 3.87 1g91A11 MET 1 HB2 0.00 -0.02 0.03 -0.04 2.15 2.13 1g91A11 MET 1 HB3 0.00 0.03 -0.07 -0.04 2.03 1.95 1g91A11 MET 1 HG2 0.01 0.06 0.07 -0.04 2.63 2.72 1g91A11 MET 1 HG3 0.01 -0.03 0.12 -0.04 2.56 2.62 1g91A11 MET 1 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 1g91A11 ASP 2 H 0.01 0.14 0.13 -0.55 8.40 8.12 1g91A11 ASP 2 HA -0.02 0.17 0.93 -0.75 4.63 4.96 1g91A11 ASP 2 HB2 -0.00 -0.05 -0.07 -0.04 2.71 2.55 1g91A11 ASP 2 HB3 -0.00 0.02 -0.00 -0.04 2.70 2.67 1g91A11 ARG 3 H -0.07 0.12 0.12 -0.55 8.46 8.08 1g91A11 ARG 3 HA 0.05 0.18 0.82 -0.75 4.34 4.63 1g91A11 ARG 3 HB2 -0.21 0.05 0.08 -0.04 1.90 1.79 1g91A11 ARG 3 HB3 -0.29 -0.10 0.18 -0.04 1.80 1.56 1g91A11 ARG 3 HG2 -0.03 -0.00 -0.34 -0.04 1.67 1.25 1g91A11 ARG 3 HG3 -0.08 0.03 -0.04 -0.04 1.67 1.54 1g91A11 ARG 3 HD2 -0.10 0.01 -0.01 -0.04 3.22 3.08 1g91A11 ARG 3 HD3 -0.06 -0.03 0.01 -0.04 3.22 3.10 1g91A11 PHE 4 H -0.48 0.11 0.11 -0.55 8.34 7.53 1g91A11 PHE 4 HA -0.16 0.24 0.86 -0.75 4.62 4.81 1g91A11 PHE 4 HB2 -0.03 -0.21 0.12 -0.04 3.15 2.99 1g91A11 PHE 4 HB3 -0.04 0.08 -0.07 -0.04 3.06 2.99 1g91A11 PHE 4 HD2 -0.01 -0.09 -0.14 -0.04 7.28 7.00 1g91A11 PHE 4 HE2 0.00 0.03 -0.08 -0.04 7.38 7.30 1g91A11 PHE 4 HZ 0.01 0.02 -0.04 -0.04 7.32 7.26 1g91A11 HIS 5 H 0.33 -0.04 0.12 -0.55 8.41 8.27 1g91A11 HIS 5 HA -0.12 0.21 0.82 -0.75 4.63 4.79 1g91A11 HIS 5 HB2 0.05 -0.05 0.01 -0.04 3.26 3.24 1g91A11 HIS 5 HB3 0.02 0.03 -0.03 -0.04 3.20 3.18 1g91A11 HIS 5 HD2 -0.11 -0.00 0.15 -0.04 6.97 6.97 1g91A11 HIS 5 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.63 1g91A11 ALA 6 H 0.29 -0.02 0.05 -0.55 8.40 8.17 1g91A11 ALA 6 HA 0.22 0.08 0.46 -0.75 4.34 4.35 1g91A11 ALA 6 HB3 0.10 0.00 -0.03 -0.04 1.41 1.44 1g91A11 THR 7 H 0.07 0.23 0.06 -0.55 8.28 8.11 1g91A11 THR 7 HA 0.02 0.16 0.88 -0.75 4.39 4.69 1g91A11 THR 7 HB 0.01 0.01 -0.05 -0.04 4.32 4.25 1g91A11 THR 7 HG23 -0.19 -0.03 -0.01 -0.04 1.22 0.95 1g91A11 SER 8 H -0.01 0.12 0.11 -0.55 8.46 8.13 1g91A11 SER 8 HA -0.01 -0.02 0.38 -0.75 4.49 4.08 1g91A11 SER 8 HB2 -0.02 0.11 -0.02 -0.04 3.95 3.97 1g91A11 SER 8 HB3 -0.01 0.01 0.12 -0.04 3.93 4.01 1g91A11 ALA 9 H -0.02 0.04 0.21 -0.55 8.40 8.08 1g91A11 ALA 9 HA -0.08 0.14 0.68 -0.75 4.34 4.32 1g91A11 ALA 9 HB3 -0.04 0.01 0.08 -0.04 1.41 1.41 1g91A11 ASP 10 H -0.04 0.10 0.15 -0.55 8.40 8.06 1g91A11 ASP 10 HA -0.01 0.15 0.70 -0.75 4.63 4.71 1g91A11 ASP 10 HB2 -0.03 0.02 -0.17 -0.04 2.71 2.49 1g91A11 ASP 10 HB3 -0.02 -0.03 -0.03 -0.04 2.70 2.58 1g91A11 CYS 11 H -0.03 0.07 0.18 -0.55 8.50 8.17 1g91A11 CYS 11 HA -0.00 0.15 0.86 -0.75 4.58 4.83 1g91A11 CYS 11 HB2 -0.03 0.04 -0.00 -0.04 2.97 2.94 1g91A11 CYS 11 HB3 -0.01 0.09 0.07 -0.04 2.97 3.07 1g91A11 CYS 12 H -0.01 0.42 0.19 -0.55 8.50 8.54 1g91A11 CYS 12 HA -0.08 -0.01 0.49 -0.75 4.58 4.22 1g91A11 CYS 12 HB2 0.00 0.32 -0.01 -0.04 2.97 3.25 1g91A11 CYS 12 HB3 -0.28 -0.06 -0.19 -0.04 2.97 2.40 1g91A11 ILE 13 H -0.14 0.05 0.18 -0.55 8.25 7.80 1g91A11 ILE 13 HA -0.11 0.22 0.86 -0.75 4.18 4.40 1g91A11 ILE 13 HB -0.09 0.01 -0.02 -0.04 1.89 1.76 1g91A11 ILE 13 HG12 -0.03 -0.01 -0.01 -0.04 1.49 1.40 1g91A11 ILE 13 HG13 -0.04 0.01 -0.02 -0.04 1.21 1.12 1g91A11 ILE 13 HG23 -0.05 -0.04 0.01 -0.04 0.93 0.81 1g91A11 ILE 13 HD13 -0.05 0.00 0.04 -0.04 0.88 0.84 1g91A11 SER 14 H -0.21 -0.02 0.07 -0.55 8.46 7.75 1g91A11 SER 14 HA -0.27 0.11 0.57 -0.75 4.49 4.15 1g91A11 SER 14 HB2 -0.05 0.13 -0.07 -0.04 3.95 3.93 1g91A11 SER 14 HB3 -0.04 -0.08 -0.02 -0.04 3.93 3.75 1g91A11 TYR 15 H -0.28 0.15 0.01 -0.55 8.29 7.62 1g91A11 TYR 15 HA 0.09 0.00 0.46 -0.75 4.56 4.35 1g91A11 TYR 15 HB2 0.04 0.04 -0.11 -0.04 3.06 2.99 1g91A11 TYR 15 HB3 0.07 -0.00 -0.22 -0.04 2.98 2.79 1g91A11 TYR 15 HD2 0.02 -0.03 -0.20 -0.04 7.15 6.90 1g91A11 TYR 15 HE2 0.01 0.07 -0.09 -0.04 6.85 6.79 1g91A11 THR 16 H 0.25 0.48 0.23 -0.55 8.28 8.69 1g91A11 THR 16 HA -0.03 0.06 0.35 -0.75 4.39 4.02 1g91A11 THR 16 HB -0.36 -0.01 0.16 -0.04 4.32 4.07 1g91A11 THR 16 HG23 0.00 0.00 0.17 -0.04 1.22 1.36 1g91A11 PRO 17 HA 0.02 0.06 0.45 -0.51 4.44 4.47 1g91A11 PRO 17 HB2 -0.00 -0.01 0.25 -0.04 2.28 2.48 1g91A11 PRO 17 HB3 0.02 0.02 0.14 -0.04 2.02 2.16 1g91A11 PRO 17 HG2 -0.01 -0.00 0.07 -0.04 2.03 2.04 1g91A11 PRO 17 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1g91A11 PRO 17 HD2 -0.04 0.03 0.10 -0.04 3.68 3.73 1g91A11 PRO 17 HD3 0.02 0.23 0.11 -0.04 3.65 3.97 1g91A11 ARG 18 H -0.04 0.69 -0.21 -0.55 8.46 8.35 1g91A11 ARG 18 HA -0.04 0.06 0.45 -0.75 4.34 4.06 1g91A11 ARG 18 HB2 -0.12 -0.06 -0.34 -0.04 1.90 1.33 1g91A11 ARG 18 HB3 -0.08 -0.00 -0.12 -0.04 1.80 1.56 1g91A11 ARG 18 HG2 -0.04 0.11 0.30 -0.04 1.67 2.01 1g91A11 ARG 18 HG3 -0.05 -0.02 -0.20 -0.04 1.67 1.36 1g91A11 ARG 18 HD2 -0.06 -0.03 -0.06 -0.04 3.22 3.03 1g91A11 ARG 18 HD3 -0.04 -0.04 0.02 -0.04 3.22 3.12 1g91A11 SER 19 H -0.05 0.16 0.07 -0.55 8.46 8.09 1g91A11 SER 19 HA -0.05 0.12 0.76 -0.75 4.49 4.57 1g91A11 SER 19 HB2 -0.04 0.01 0.03 -0.04 3.95 3.92 1g91A11 SER 19 HB3 -0.03 -0.00 0.04 -0.04 3.93 3.89 1g91A11 ILE 20 H -0.09 0.20 0.12 -0.55 8.25 7.93 1g91A11 ILE 20 HA -0.08 0.17 0.74 -0.75 4.18 4.26 1g91A11 ILE 20 HB -0.11 -0.03 0.03 -0.04 1.89 1.74 1g91A11 ILE 20 HG12 -0.29 0.02 -0.08 -0.04 1.49 1.09 1g91A11 ILE 20 HG13 -0.17 -0.00 -0.28 -0.04 1.21 0.71 1g91A11 ILE 20 HG23 -0.01 0.06 -0.11 -0.04 0.93 0.83 1g91A11 ILE 20 HD13 -0.32 0.03 -0.13 -0.04 0.88 0.43 1g91A11 PRO 21 HA -0.06 0.11 0.47 -0.51 4.44 4.45 1g91A11 PRO 21 HB2 -0.03 -0.13 0.02 -0.04 2.28 2.10 1g91A11 PRO 21 HB3 -0.03 0.09 0.09 -0.04 2.02 2.13 1g91A11 PRO 21 HG2 -0.02 -0.01 0.02 -0.04 2.03 1.98 1g91A11 PRO 21 HG3 -0.03 0.10 0.06 -0.04 2.03 2.12 1g91A11 PRO 21 HD2 -0.04 0.10 0.19 -0.04 3.68 3.90 1g91A11 PRO 21 HD3 -0.05 0.27 0.25 -0.04 3.65 4.09 1g91A11 CYS 22 H -0.06 0.17 0.16 -0.55 8.50 8.22 1g91A11 CYS 22 HA -0.14 0.14 0.38 -0.75 4.58 4.21 1g91A11 CYS 22 HB2 -0.04 -0.03 0.11 -0.04 2.97 2.98 1g91A11 CYS 22 HB3 -0.03 0.09 0.05 -0.04 2.97 3.04 1g91A11 SER 23 H -0.03 -0.00 -0.29 -0.55 8.46 7.60 1g91A11 SER 23 HA -0.00 0.17 0.44 -0.75 4.49 4.35 1g91A11 SER 23 HB2 -0.01 -0.06 0.02 -0.04 3.95 3.86 1g91A11 SER 23 HB3 0.00 0.04 0.06 -0.04 3.93 3.99 1g91A11 LEU 24 H -0.02 0.32 -0.76 -0.55 8.37 7.35 1g91A11 LEU 24 HA 0.02 0.12 0.74 -0.75 4.35 4.49 1g91A11 LEU 24 HB2 -0.00 -0.06 0.03 -0.04 1.64 1.57 1g91A11 LEU 24 HB3 0.03 0.02 0.10 -0.04 1.64 1.76 1g91A11 LEU 24 HG 0.02 -0.00 0.04 -0.04 1.64 1.66 1g91A11 LEU 24 HD13 0.06 -0.01 0.11 -0.04 0.93 1.05 1g91A11 LEU 24 HD23 0.01 0.03 -0.05 -0.04 0.89 0.84 1g91A11 LEU 25 H 0.01 0.38 -0.51 -0.55 8.37 7.70 1g91A11 LEU 25 HA 0.06 0.16 0.92 -0.75 4.35 4.75 1g91A11 LEU 25 HB2 -0.04 0.09 0.10 -0.04 1.64 1.75 1g91A11 LEU 25 HB3 0.08 0.01 0.00 -0.04 1.64 1.69 1g91A11 LEU 25 HG -0.12 0.01 -0.50 -0.04 1.64 0.99 1g91A11 LEU 25 HD13 -1.02 -0.02 -0.14 -0.04 0.93 -0.29 1g91A11 LEU 25 HD23 0.09 0.06 -0.15 -0.04 0.89 0.85 1g91A11 GLU 26 H 0.08 0.88 0.42 -0.55 8.60 9.43 1g91A11 GLU 26 HA 0.06 0.15 0.69 -0.75 4.29 4.43 1g91A11 GLU 26 HB2 0.06 -0.06 -0.21 -0.04 2.09 1.84 1g91A11 GLU 26 HB3 0.06 -0.01 -0.14 -0.04 1.99 1.86 1g91A11 GLU 26 HG2 0.04 0.05 0.07 -0.04 2.34 2.46 1g91A11 GLU 26 HG3 0.04 -0.05 -0.06 -0.04 2.34 2.23 1g91A11 SER 27 H 0.15 0.29 0.21 -0.55 8.46 8.56 1g91A11 SER 27 HA 0.17 0.15 0.36 -0.75 4.49 4.41 1g91A11 SER 27 HB2 0.08 0.02 -0.48 -0.04 3.95 3.52 1g91A11 SER 27 HB3 0.14 -0.05 -0.06 -0.04 3.93 3.91 1g91A11 TYR 28 H -0.08 0.30 0.21 -0.55 8.29 8.16 1g91A11 TYR 28 HA -0.33 0.14 0.63 -0.75 4.56 4.25 1g91A11 TYR 28 HB2 -0.74 0.11 0.12 -0.04 3.06 2.52 1g91A11 TYR 28 HB3 0.15 0.03 -0.23 -0.04 2.98 2.89 1g91A11 TYR 28 HD2 -0.05 -0.01 -0.28 -0.04 7.15 6.76 1g91A11 TYR 28 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.74 1g91A11 PHE 29 H -0.75 0.51 0.36 -0.55 8.34 7.90 1g91A11 PHE 29 HA -0.14 0.12 0.59 -0.75 4.62 4.43 1g91A11 PHE 29 HB2 -0.07 0.05 0.11 -0.04 3.15 3.21 1g91A11 PHE 29 HB3 -0.14 0.11 0.04 -0.04 3.06 3.03 1g91A11 PHE 29 HD2 -0.08 0.09 -0.45 -0.04 7.28 6.80 1g91A11 PHE 29 HE2 -0.05 -0.01 -0.21 -0.04 7.38 7.07 1g91A11 PHE 29 HZ -0.05 -0.00 -0.20 -0.04 7.32 7.02 1g91A11 GLU 30 H 0.15 0.16 0.22 -0.55 8.60 8.58 1g91A11 GLU 30 HA -0.01 0.23 1.09 -0.75 4.29 4.85 1g91A11 GLU 30 HB2 0.05 -0.02 0.16 -0.04 2.09 2.25 1g91A11 GLU 30 HB3 0.03 0.04 0.12 -0.04 1.99 2.14 1g91A11 GLU 30 HG2 0.03 0.00 -0.13 -0.04 2.34 2.20 1g91A11 GLU 30 HG3 0.06 -0.01 -0.00 -0.04 2.34 2.35 1g91A11 THR 31 H 0.03 0.32 0.30 -0.55 8.28 8.37 1g91A11 THR 31 HA 0.10 0.12 0.45 -0.75 4.39 4.30 1g91A11 THR 31 HB 0.03 0.02 0.24 -0.04 4.32 4.57 1g91A11 THR 31 HG23 0.03 0.01 -0.09 -0.04 1.22 1.13 1g91A11 ASN 32 H 0.03 0.24 0.17 -0.55 8.53 8.42 1g91A11 ASN 32 HA 0.02 0.07 0.46 -0.75 4.76 4.56 1g91A11 ASN 32 HB2 0.01 0.11 0.15 -0.04 2.88 3.11 1g91A11 ASN 32 HB3 0.01 -0.09 0.00 -0.04 2.79 2.66 1g91A11 ASN 32 HD21 -0.00 0.03 0.02 -0.04 7.03 7.04 1g91A11 ASN 32 HD22 -0.00 0.03 0.01 -0.04 7.74 7.73 1g91A11 SER 33 H 0.01 0.20 0.23 -0.55 8.46 8.35 1g91A11 SER 33 HA 0.01 0.10 0.36 -0.75 4.49 4.21 1g91A11 SER 33 HB2 0.01 0.03 0.13 -0.04 3.95 4.08 1g91A11 SER 33 HB3 0.01 0.02 0.17 -0.04 3.93 4.09 1g91A11 GLU 34 H 0.01 -0.06 -0.69 -0.55 8.60 7.32 1g91A11 GLU 34 HA 0.00 0.18 0.55 -0.75 4.29 4.28 1g91A11 GLU 34 HB2 0.00 -0.05 -0.03 -0.04 2.09 1.97 1g91A11 GLU 34 HB3 0.00 0.01 0.09 -0.04 1.99 2.05 1g91A11 GLU 34 HG2 0.00 0.07 -0.09 -0.04 2.34 2.29 1g91A11 GLU 34 HG3 0.00 -0.05 -0.06 -0.04 2.34 2.19 1g91A11 CYS 35 H 0.01 0.58 -0.48 -0.55 8.50 8.07 1g91A11 CYS 35 HA 0.00 0.02 0.56 -0.75 4.58 4.41 1g91A11 CYS 35 HB2 0.01 0.31 0.07 -0.04 2.97 3.32 1g91A11 CYS 35 HB3 0.01 -0.09 -0.21 -0.04 2.97 2.63 1g91A11 SER 36 H 0.00 0.13 0.13 -0.55 8.46 8.18 1g91A11 SER 36 HA 0.01 0.07 0.31 -0.75 4.49 4.13 1g91A11 SER 36 HB2 0.00 0.02 0.12 -0.04 3.95 4.05 1g91A11 SER 36 HB3 0.00 -0.07 0.12 -0.04 3.93 3.94 1g91A11 LYS 37 H 0.01 -0.08 -0.51 -0.55 8.42 7.29 1g91A11 LYS 37 HA 0.05 0.25 0.94 -0.75 4.32 4.80 1g91A11 LYS 37 HB2 0.00 -0.09 0.11 -0.04 1.87 1.86 1g91A11 LYS 37 HB3 0.04 0.04 0.12 -0.04 1.79 1.95 1g91A11 LYS 37 HG2 0.05 0.09 0.01 -0.04 1.46 1.57 1g91A11 LYS 37 HG3 0.02 -0.08 -0.18 -0.04 1.46 1.19 1g91A11 LYS 37 HD2 0.04 0.02 -0.02 -0.04 1.69 1.69 1g91A11 LYS 37 HD3 0.06 -0.03 -0.02 -0.04 1.68 1.65 1g91A11 LYS 37 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 1g91A11 LYS 37 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1g91A11 PRO 38 HA 0.03 -0.02 0.47 -0.51 4.44 4.41 1g91A11 PRO 38 HB2 0.03 -0.03 0.01 -0.04 2.28 2.24 1g91A11 PRO 38 HB3 0.02 0.11 0.02 -0.04 2.02 2.13 1g91A11 PRO 38 HG2 0.03 -0.05 0.00 -0.04 2.03 1.97 1g91A11 PRO 38 HG3 0.02 0.12 0.02 -0.04 2.03 2.15 1g91A11 PRO 38 HD2 0.04 0.05 0.17 -0.04 3.68 3.90 1g91A11 PRO 38 HD3 0.03 0.45 -0.43 -0.04 3.65 3.66 1g91A11 GLY 39 H 0.04 0.15 0.26 -0.55 8.43 8.33 1g91A11 GLY 39 HA2 0.04 0.10 0.43 -0.51 4.01 4.08 1g91A11 GLY 39 HA3 0.17 0.04 0.41 -0.51 4.01 4.12 1g91A11 VAL 40 H -0.03 0.45 0.30 -0.55 8.24 8.42 1g91A11 VAL 40 HA -0.16 0.28 1.11 -0.75 4.13 4.60 1g91A11 VAL 40 HB -0.32 -0.06 0.04 -0.04 2.12 1.73 1g91A11 VAL 40 HG13 -0.54 0.04 -0.13 -0.04 0.97 0.29 1g91A11 VAL 40 HG23 -0.11 0.01 -0.17 -0.04 0.95 0.64 1g91A11 ILE 41 H -0.46 0.77 0.36 -0.55 8.25 8.36 1g91A11 ILE 41 HA -0.32 0.27 0.79 -0.75 4.18 4.15 1g91A11 ILE 41 HB -1.86 -0.05 0.02 -0.04 1.89 -0.04 1g91A11 ILE 41 HG12 -0.18 -0.02 -0.19 -0.04 1.49 1.06 1g91A11 ILE 41 HG13 0.04 0.02 -0.20 -0.04 1.21 1.03 1g91A11 ILE 41 HG23 -0.25 0.01 -0.21 -0.04 0.93 0.45 1g91A11 ILE 41 HD13 -0.06 -0.01 -0.35 -0.04 0.88 0.42 1g91A11 PHE 42 H -0.42 0.68 0.38 -0.55 8.34 8.43 1g91A11 PHE 42 HA -0.21 0.22 1.06 -0.75 4.62 4.93 1g91A11 PHE 42 HB2 -0.47 -0.00 0.13 -0.04 3.15 2.77 1g91A11 PHE 42 HB3 -0.27 0.04 -0.04 -0.04 3.06 2.74 1g91A11 PHE 42 HD2 0.09 0.09 -0.02 -0.04 7.28 7.40 1g91A11 PHE 42 HE2 -0.16 -0.04 -0.12 -0.04 7.38 7.02 1g91A11 PHE 42 HZ -0.24 0.01 -0.06 -0.04 7.32 6.99 1g91A11 LEU 43 H 0.11 0.78 0.35 -0.55 8.37 9.06 1g91A11 LEU 43 HA -0.08 0.25 0.97 -0.75 4.35 4.74 1g91A11 LEU 43 HB2 0.20 -0.02 -0.14 -0.04 1.64 1.64 1g91A11 LEU 43 HB3 0.11 -0.12 0.05 -0.04 1.64 1.64 1g91A11 LEU 43 HG 0.10 -0.01 -0.12 -0.04 1.64 1.56 1g91A11 LEU 43 HD13 0.05 -0.11 -0.17 -0.04 0.93 0.67 1g91A11 LEU 43 HD23 0.08 -0.01 -0.21 -0.04 0.89 0.71 1g91A11 THR 44 H 0.02 0.63 0.34 -0.55 8.28 8.72 1g91A11 THR 44 HA 0.08 0.21 0.85 -0.75 4.39 4.78 1g91A11 THR 44 HB 0.12 0.02 0.19 -0.04 4.32 4.61 1g91A11 THR 44 HG23 0.33 0.10 0.00 -0.04 1.22 1.61 1g91A11 LYS 45 H 0.06 0.27 0.06 -0.55 8.42 8.26 1g91A11 LYS 45 HA 0.04 0.13 0.45 -0.75 4.32 4.19 1g91A11 LYS 45 HB2 0.04 0.07 0.07 -0.04 1.87 2.00 1g91A11 LYS 45 HB3 0.04 0.01 0.05 -0.04 1.79 1.85 1g91A11 LYS 45 HG2 0.03 -0.01 0.06 -0.04 1.46 1.50 1g91A11 LYS 45 HG3 0.03 0.01 0.13 -0.04 1.46 1.59 1g91A11 LYS 45 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 1g91A11 LYS 45 HD3 0.02 0.04 0.02 -0.04 1.68 1.72 1g91A11 LYS 45 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 1g91A11 LYS 45 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 1g91A11 LYS 46 H 0.07 -0.01 -0.61 -0.55 8.42 7.32 1g91A11 LYS 46 HA 0.04 0.22 0.67 -0.75 4.32 4.50 1g91A11 LYS 46 HB2 0.06 -0.04 0.03 -0.04 1.87 1.87 1g91A11 LYS 46 HB3 0.07 0.00 0.04 -0.04 1.79 1.86 1g91A11 LYS 46 HG2 0.04 -0.00 0.02 -0.04 1.46 1.47 1g91A11 LYS 46 HG3 0.04 0.04 0.08 -0.04 1.46 1.58 1g91A11 LYS 46 HD2 0.03 -0.03 -0.15 -0.04 1.69 1.51 1g91A11 LYS 46 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 1g91A11 LYS 46 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1g91A11 LYS 46 HE3 0.02 0.04 -0.02 -0.04 2.99 2.99 1g91A11 GLY 47 H 0.05 0.25 -0.61 -0.55 8.43 7.57 1g91A11 GLY 47 HA2 0.05 0.03 0.23 -0.51 4.01 3.81 1g91A11 GLY 47 HA3 0.04 0.05 0.33 -0.51 4.01 3.92 1g91A11 ARG 48 H 0.08 -0.02 -0.34 -0.55 8.46 7.63 1g91A11 ARG 48 HA 0.10 0.21 0.91 -0.75 4.34 4.81 1g91A11 ARG 48 HB2 0.13 -0.01 -0.11 -0.04 1.90 1.87 1g91A11 ARG 48 HB3 0.28 -0.04 -0.04 -0.04 1.80 1.96 1g91A11 ARG 48 HG2 0.18 -0.03 -0.05 -0.04 1.67 1.72 1g91A11 ARG 48 HG3 0.17 0.01 0.05 -0.04 1.67 1.86 1g91A11 ARG 48 HD2 0.09 0.11 -0.05 -0.04 3.22 3.33 1g91A11 ARG 48 HD3 0.08 0.01 -0.08 -0.04 3.22 3.20 1g91A11 ARG 49 H 0.09 0.23 0.16 -0.55 8.46 8.38 1g91A11 ARG 49 HA -0.33 0.53 1.14 -0.75 4.34 4.93 1g91A11 ARG 49 HB2 -0.01 -0.02 -0.11 -0.04 1.90 1.72 1g91A11 ARG 49 HB3 0.04 -0.01 -0.16 -0.04 1.80 1.63 1g91A11 ARG 49 HG2 0.06 0.04 -0.04 -0.04 1.67 1.69 1g91A11 ARG 49 HG3 0.06 -0.02 0.21 -0.04 1.67 1.88 1g91A11 ARG 49 HD2 0.07 -0.04 -0.09 -0.04 3.22 3.12 1g91A11 ARG 49 HD3 0.13 0.00 -0.13 -0.04 3.22 3.18 1g91A11 PHE 50 H -0.96 0.45 0.34 -0.55 8.34 7.61 1g91A11 PHE 50 HA 0.04 0.16 0.87 -0.75 4.62 4.94 1g91A11 PHE 50 HB2 0.07 -0.01 0.17 -0.04 3.15 3.34 1g91A11 PHE 50 HB3 0.06 0.06 -0.00 -0.04 3.06 3.13 1g91A11 PHE 50 HD2 0.12 0.06 -0.23 -0.04 7.28 7.19 1g91A11 PHE 50 HE2 0.10 -0.02 -0.07 -0.04 7.38 7.35 1g91A11 PHE 50 HZ 0.01 0.05 -0.10 -0.04 7.32 7.24 1g91A11 CYS 51 H 0.18 0.19 0.23 -0.55 8.50 8.55 1g91A11 CYS 51 HA 0.03 0.16 0.50 -0.75 4.58 4.52 1g91A11 CYS 51 HB2 -0.02 0.10 -0.07 -0.04 2.97 2.95 1g91A11 CYS 51 HB3 0.22 0.02 -0.07 -0.04 2.97 3.10 1g91A11 ALA 52 H 0.16 0.16 0.30 -0.55 8.40 8.47 1g91A11 ALA 52 HA 0.25 0.10 0.84 -0.75 4.34 4.78 1g91A11 ALA 52 HB3 0.20 0.07 0.01 -0.04 1.41 1.65 1g91A11 ASN 53 H -0.05 0.17 0.17 -0.55 8.53 8.27 1g91A11 ASN 53 HA -0.42 0.22 0.70 -0.75 4.76 4.50 1g91A11 ASN 53 HB2 -0.39 0.07 0.12 -0.04 2.88 2.64 1g91A11 ASN 53 HB3 -0.15 -0.07 0.17 -0.04 2.79 2.70 1g91A11 ASN 53 HD21 -0.28 0.04 0.01 -0.04 7.03 6.75 1g91A11 ASN 53 HD22 -0.17 0.06 0.00 -0.04 7.74 7.59 1g91A11 PRO 54 HA -0.06 0.12 0.38 -0.51 4.44 4.37 1g91A11 PRO 54 HB2 -0.04 0.06 0.01 -0.04 2.28 2.28 1g91A11 PRO 54 HB3 -0.05 0.04 0.04 -0.04 2.02 2.01 1g91A11 PRO 54 HG2 -0.05 0.06 0.01 -0.04 2.03 2.01 1g91A11 PRO 54 HG3 -0.04 0.07 0.03 -0.04 2.03 2.06 1g91A11 PRO 54 HD2 -0.18 0.08 0.26 -0.04 3.68 3.80 1g91A11 PRO 54 HD3 -0.13 0.29 0.42 -0.04 3.65 4.19 1g91A11 SER 55 H -0.10 0.03 -0.45 -0.55 8.46 7.40 1g91A11 SER 55 HA -0.04 0.20 0.59 -0.75 4.49 4.49 1g91A11 SER 55 HB2 -0.08 -0.04 0.02 -0.04 3.95 3.81 1g91A11 SER 55 HB3 -0.04 0.01 0.05 -0.04 3.93 3.91 1g91A11 ASP 56 H -0.05 0.25 -0.38 -0.55 8.40 7.67 1g91A11 ASP 56 HA -0.03 0.11 0.58 -0.75 4.63 4.54 1g91A11 ASP 56 HB2 -0.03 0.06 0.13 -0.04 2.71 2.83 1g91A11 ASP 56 HB3 -0.01 0.05 0.21 -0.04 2.70 2.91 1g91A11 LYS 57 H -0.02 0.25 0.22 -0.55 8.42 8.32 1g91A11 LYS 57 HA -0.01 0.12 0.35 -0.75 4.32 4.03 1g91A11 LYS 57 HB2 -0.01 -0.02 0.16 -0.04 1.87 1.96 1g91A11 LYS 57 HB3 -0.01 0.03 0.00 -0.04 1.79 1.77 1g91A11 LYS 57 HG2 -0.01 0.02 0.05 -0.04 1.46 1.48 1g91A11 LYS 57 HG3 -0.01 0.05 0.05 -0.04 1.46 1.50 1g91A11 LYS 57 HD2 -0.01 -0.02 0.10 -0.04 1.69 1.72 1g91A11 LYS 57 HD3 -0.01 0.00 0.04 -0.04 1.68 1.68 1g91A11 LYS 57 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 1g91A11 LYS 57 HE3 -0.01 0.05 0.03 -0.04 2.99 3.02 1g91A11 GLN 58 H -0.01 0.06 -0.36 -0.55 8.47 7.60 1g91A11 GLN 58 HA -0.02 0.13 0.51 -0.75 4.36 4.22 1g91A11 GLN 58 HB2 -0.02 0.03 -0.03 -0.04 2.15 2.09 1g91A11 GLN 58 HB3 -0.03 0.05 0.06 -0.04 2.02 2.06 1g91A11 GLN 58 HG2 -0.02 -0.09 0.04 -0.04 2.40 2.29 1g91A11 GLN 58 HG3 -0.02 0.07 0.00 -0.04 2.39 2.40 1g91A11 GLN 58 HE21 -0.02 0.04 -0.05 -0.04 6.97 6.90 1g91A11 GLN 58 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.64 1g91A11 VAL 59 H 0.00 0.24 -0.35 -0.55 8.24 7.59 1g91A11 VAL 59 HA 0.10 0.11 0.52 -0.75 4.13 4.11 1g91A11 VAL 59 HB 0.01 0.13 0.18 -0.04 2.12 2.40 1g91A11 VAL 59 HG13 0.02 -0.03 -0.17 -0.04 0.97 0.74 1g91A11 VAL 59 HG23 0.12 -0.00 0.04 -0.04 0.95 1.07 1g91A11 GLN 60 H -0.01 0.42 -0.10 -0.55 8.47 8.23 1g91A11 GLN 60 HA -0.03 0.10 0.47 -0.75 4.36 4.14 1g91A11 GLN 60 HB2 -0.01 0.02 0.02 -0.04 2.15 2.14 1g91A11 GLN 60 HB3 -0.01 0.00 0.02 -0.04 2.02 1.99 1g91A11 GLN 60 HG2 -0.02 -0.06 -0.04 -0.04 2.40 2.24 1g91A11 GLN 60 HG3 -0.02 0.01 -0.07 -0.04 2.39 2.28 1g91A11 GLN 60 HE21 -0.05 -0.05 -0.16 -0.04 6.97 6.67 1g91A11 GLN 60 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.57 1g91A11 VAL 61 H -0.01 0.30 -0.30 -0.55 8.24 7.68 1g91A11 VAL 61 HA -0.00 0.09 0.48 -0.75 4.13 3.95 1g91A11 VAL 61 HB -0.01 0.00 0.13 -0.04 2.12 2.20 1g91A11 VAL 61 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.85 1g91A11 VAL 61 HG23 -0.01 -0.03 0.04 -0.04 0.95 0.91 1g91A11 CYS 62 H -0.01 0.30 -0.38 -0.55 8.50 7.86 1g91A11 CYS 62 HA -0.01 0.05 0.57 -0.75 4.58 4.43 1g91A11 CYS 62 HB2 -0.06 0.13 0.16 -0.04 2.97 3.17 1g91A11 CYS 62 HB3 -0.03 0.06 0.05 -0.04 2.97 3.01 1g91A11 MET 63 H -0.05 0.37 -0.32 -0.55 8.47 7.92 1g91A11 MET 63 HA -0.57 0.00 0.27 -0.75 4.52 3.47 1g91A11 MET 63 HB2 -0.28 -0.06 0.02 -0.04 2.15 1.79 1g91A11 MET 63 HB3 -0.25 0.18 0.13 -0.04 2.03 2.05 1g91A11 MET 63 HG2 -0.04 -0.11 0.13 -0.04 2.63 2.57 1g91A11 MET 63 HG3 -0.02 0.00 -0.11 -0.04 2.56 2.40 1g91A11 MET 63 HE3 0.03 0.03 -0.05 -0.04 2.10 2.06 1g91A11 ARG 64 H 0.01 0.15 -0.87 -0.55 8.46 7.20 1g91A11 ARG 64 HA 0.09 0.08 0.53 -0.75 4.34 4.29 1g91A11 ARG 64 HB2 0.03 -0.01 0.01 -0.04 1.90 1.89 1g91A11 ARG 64 HB3 0.02 0.12 0.07 -0.04 1.80 1.97 1g91A11 ARG 64 HG2 0.03 0.02 -0.35 -0.04 1.67 1.33 1g91A11 ARG 64 HG3 0.04 -0.02 -0.03 -0.04 1.67 1.62 1g91A11 ARG 64 HD2 0.02 0.01 -0.02 -0.04 3.22 3.18 1g91A11 ARG 64 HD3 0.02 -0.04 -0.05 -0.04 3.22 3.11 1g91A11 MET 65 H 0.04 0.17 -0.07 -0.55 8.47 8.06 1g91A11 MET 65 HA 0.04 -0.00 0.39 -0.75 4.52 4.20 1g91A11 MET 65 HB2 0.02 -0.04 0.11 -0.04 2.15 2.20 1g91A11 MET 65 HB3 0.02 -0.03 0.23 -0.04 2.03 2.22 1g91A11 MET 65 HG2 0.01 -0.08 -0.04 -0.04 2.63 2.48 1g91A11 MET 65 HG3 0.04 0.09 -0.31 -0.04 2.56 2.33 1g91A11 MET 65 HE3 0.02 0.00 -0.04 -0.04 2.10 2.05 1g91A11 LEU 66 H 0.09 0.42 -0.02 -0.55 8.37 8.32 1g91A11 LEU 66 HA 0.12 0.00 0.30 -0.75 4.35 4.01 1g91A11 LEU 66 HB2 0.47 -0.00 -0.05 -0.04 1.64 2.02 1g91A11 LEU 66 HB3 0.34 -0.05 -0.13 -0.04 1.64 1.76 1g91A11 LEU 66 HG 0.09 -0.05 0.06 -0.04 1.64 1.69 1g91A11 LEU 66 HD13 0.15 -0.05 -0.29 -0.04 0.93 0.71 1g91A11 LEU 66 HD23 0.12 0.01 -0.09 -0.04 0.89 0.88 1g91A11 LYS 67 H 0.24 0.11 -0.60 -0.55 8.42 7.62 1g91A11 LYS 67 HA 0.07 -0.06 0.32 -0.75 4.32 3.89 1g91A11 LYS 67 HB2 0.17 0.09 0.12 -0.04 1.87 2.21 1g91A11 LYS 67 HB3 0.10 0.17 -0.03 -0.04 1.79 1.98 1g91A11 LYS 67 HG2 0.04 0.03 -0.08 -0.04 1.46 1.41 1g91A11 LYS 67 HG3 0.03 -0.11 0.15 -0.04 1.46 1.49 1g91A11 LYS 67 HD2 0.10 0.06 0.03 -0.04 1.69 1.84 1g91A11 LYS 67 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.65 1g91A11 LYS 67 HE2 -0.02 0.01 0.05 -0.04 2.99 2.98 1g91A11 LYS 67 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1g91A11 LEU 68 H 0.03 0.05 0.11 -0.55 8.37 8.02 1g91A11 LEU 68 HA 0.03 0.15 0.69 -0.75 4.35 4.47 1g91A11 LEU 68 HB2 0.02 0.01 0.17 -0.04 1.64 1.80 1g91A11 LEU 68 HB3 0.02 0.01 0.16 -0.04 1.64 1.78 1g91A11 LEU 68 HG 0.02 -0.00 0.17 -0.04 1.64 1.79 1g91A11 LEU 68 HD13 0.01 0.00 0.09 -0.04 0.93 0.99 1g91A11 LEU 68 HD23 0.00 -0.00 0.10 -0.04 0.89 0.95 1g91A11 ASP 69 H 0.04 0.61 0.01 -0.55 8.40 8.51 1g91A11 ASP 69 HA 0.03 0.05 0.38 -0.75 4.63 4.34 1g91A11 ASP 69 HB2 0.02 -0.13 -0.00 -0.04 2.71 2.56 1g91A11 ASP 69 HB3 0.03 0.14 0.00 -0.04 2.70 2.84 1g91A11 THR 70 H 0.02 0.09 -0.18 -0.55 8.28 7.67 1g91A11 THR 70 HA 0.01 -0.14 0.35 -0.75 4.39 3.85 1g91A11 THR 70 HB 0.01 0.04 0.06 -0.04 4.32 4.39 1g91A11 THR 70 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.11 1g91A11 ARG 71 H 0.01 -0.14 0.15 -0.55 8.46 7.93 1g91A11 ARG 71 HA 0.01 0.08 0.51 -0.75 4.34 4.19 1g91A11 ARG 71 HB2 0.01 0.31 -0.36 -0.04 1.90 1.81 1g91A11 ARG 71 HB3 0.01 -0.10 0.04 -0.04 1.80 1.70 1g91A11 ARG 71 HG2 0.01 -0.07 -0.05 -0.04 1.67 1.52 1g91A11 ARG 71 HG3 0.01 -0.01 0.13 -0.04 1.67 1.76 1g91A11 ARG 71 HD2 0.01 -0.00 0.03 -0.04 3.22 3.21 1g91A11 ARG 71 HD3 0.01 0.07 -0.02 -0.04 3.22 3.24 1g91A11 ILE 72 H 0.01 0.20 0.05 -0.55 8.25 7.96 1g91A11 ILE 72 HA 0.01 0.22 0.91 -0.75 4.18 4.56 1g91A11 ILE 72 HB 0.01 0.02 0.16 -0.04 1.89 2.03 1g91A11 ILE 72 HG12 0.01 0.02 -0.01 -0.04 1.49 1.47 1g91A11 ILE 72 HG13 0.01 -0.02 0.01 -0.04 1.21 1.17 1g91A11 ILE 72 HG23 0.01 0.05 -0.15 -0.04 0.93 0.79 1g91A11 ILE 72 HD13 0.01 0.00 0.02 -0.04 0.88 0.87 1g91A11 LYS 73 H 0.01 0.14 -0.12 -0.55 8.42 7.89 1g91A11 LYS 73 HA 0.01 0.03 0.33 -0.75 4.32 3.93 1g91A11 LYS 73 HB2 0.00 -0.04 -0.05 -0.04 1.87 1.75 1g91A11 LYS 73 HB3 0.01 0.22 -0.04 -0.04 1.79 1.93 1g91A11 LYS 73 HG2 0.01 -0.01 0.14 -0.04 1.46 1.56 1g91A11 LYS 73 HG3 0.01 0.02 -0.01 -0.04 1.46 1.44 1g91A11 LYS 73 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1g91A11 LYS 73 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1g91A11 LYS 73 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1g91A11 LYS 73 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1g91A11 THR 74 H 0.01 -0.09 -0.03 -0.55 8.28 7.62 1g91A11 THR 74 HA 0.01 0.13 0.51 -0.75 4.39 4.28 1g91A11 THR 74 HB 0.01 0.16 -0.11 -0.04 4.32 4.35 1g91A11 THR 74 HG23 0.01 0.04 -0.05 -0.04 1.22 1.18 1g91A11 ARG 75 H 0.01 0.06 0.11 -0.55 8.46 8.09 1g91A11 ARG 75 HA 0.01 0.02 0.30 -0.75 4.34 3.91 1g91A11 ARG 75 HB2 0.01 0.03 0.01 -0.04 1.90 1.91 1g91A11 ARG 75 HB3 0.01 -0.07 0.05 -0.04 1.80 1.75 1g91A11 ARG 75 HG2 0.01 0.03 0.07 -0.04 1.67 1.74 1g91A11 ARG 75 HG3 0.01 0.02 0.07 -0.04 1.67 1.72 1g91A11 ARG 75 HD2 0.00 -0.04 0.02 -0.04 3.22 3.17 1g91A11 ARG 75 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 1g91A11 LYS 76 H 0.01 -0.04 0.11 -0.55 8.42 7.94 1g91A11 LYS 76 HA 0.01 0.17 0.57 -0.75 4.32 4.32 1g91A11 LYS 76 HB2 0.01 -0.02 -0.17 -0.04 1.87 1.64 1g91A11 LYS 76 HB3 0.01 -0.04 -0.07 -0.04 1.79 1.65 1g91A11 LYS 76 HG2 0.01 0.17 0.19 -0.04 1.46 1.79 1g91A11 LYS 76 HG3 0.01 -0.02 -0.05 -0.04 1.46 1.36 1g91A11 LYS 76 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.59 1g91A11 LYS 76 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 1g91A11 LYS 76 HE2 0.01 0.03 0.03 -0.04 2.99 3.01 1g91A11 LYS 76 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 1g91A11 ASN 77 H 0.00 0.04 0.09 -0.55 8.53 8.12 1g91A11 ASN 77 HA 0.00 0.12 0.27 -0.75 4.76 4.40 1g91A11 ASN 77 HB2 0.00 0.13 -0.46 -0.04 2.88 2.51 1g91A11 ASN 77 HB3 0.00 -0.01 -0.01 -0.04 2.79 2.73 1g91A11 ASN 77 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 1g91A11 ASN 77 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72