============================================================================= 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 8 1.000 23.629 41.348 -9.769 -99.200 -91.000 HIS 12 0.900 28.007 41.185 -7.052 -99.200 -91.000 TYR 25 0.840 29.572 49.912 1.927 -99.200 -91.000 PHE 46 1.000 28.766 44.973 -1.115 -99.200 -91.000 HIS 48 0.900 26.724 52.075 -2.475 -99.200 -91.000 TYR 73 0.840 22.595 42.352 -22.260 -99.200 -91.000 TYR 76 0.840 23.242 52.539 -23.522 -99.200 -91.000 TYR 92 0.840 37.234 31.706 7.279 -99.200 -91.000 TYR 97 0.840 36.733 41.777 2.602 -99.200 -91.000 HIS 105 0.900 30.169 53.975 -18.286 -99.200 -91.000 TYR 115 0.840 18.292 38.746 -20.844 -99.200 -91.000 HIS 119 0.900 30.131 37.212 -13.478 -99.200 -91.000 PHE 120 1.000 29.693 44.316 -10.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rbnA1 LYS 1 HA 0.01 -0.03 0.17 -0.75 4.32 3.71 1rbnA1 LYS 1 HB2 0.01 -0.14 0.15 -0.04 1.87 1.85 1rbnA1 LYS 1 HB3 0.01 0.01 0.03 -0.04 1.79 1.80 1rbnA1 LYS 1 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 1rbnA1 LYS 1 HG3 0.01 0.01 0.04 -0.04 1.46 1.47 1rbnA1 LYS 1 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1rbnA1 LYS 1 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1rbnA1 LYS 1 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1rbnA1 LYS 1 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 1rbnA1 GLU 2 H 0.01 0.15 0.09 -0.55 8.60 8.31 1rbnA1 GLU 2 HA 0.02 0.05 0.78 -0.75 4.29 4.38 1rbnA1 GLU 2 HB2 0.01 0.01 0.01 -0.04 2.09 2.09 1rbnA1 GLU 2 HB3 0.01 0.00 0.14 -0.04 1.99 2.11 1rbnA1 GLU 2 HG2 0.03 0.05 -0.11 -0.04 2.34 2.27 1rbnA1 GLU 2 HG3 0.02 -0.05 -0.04 -0.04 2.34 2.23 1rbnA1 THR 3 H 0.02 0.11 0.17 -0.55 8.28 8.03 1rbnA1 THR 3 HA 0.02 0.21 0.64 -0.75 4.39 4.51 1rbnA1 THR 3 HB 0.02 -0.06 0.12 -0.04 4.32 4.36 1rbnA1 THR 3 HG23 0.02 0.07 0.03 -0.04 1.22 1.29 1rbnA1 ALA 4 H 0.03 0.19 0.16 -0.55 8.40 8.23 1rbnA1 ALA 4 HA 0.06 0.12 0.27 -0.75 4.34 4.03 1rbnA1 ALA 4 HB3 0.03 0.04 0.11 -0.04 1.41 1.56 1rbnA1 ALA 5 H 0.03 0.05 -0.13 -0.55 8.40 7.81 1rbnA1 ALA 5 HA 0.06 0.28 0.39 -0.75 4.34 4.31 1rbnA1 ALA 5 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 1rbnA1 ALA 6 H 0.05 0.09 -0.30 -0.55 8.40 7.70 1rbnA1 ALA 6 HA 0.07 0.06 0.37 -0.75 4.34 4.09 1rbnA1 ALA 6 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 1rbnA1 LYS 7 H 0.06 0.53 -0.09 -0.55 8.42 8.37 1rbnA1 LYS 7 HA 0.02 0.04 0.48 -0.75 4.32 4.11 1rbnA1 LYS 7 HB2 0.04 0.01 0.02 -0.04 1.87 1.90 1rbnA1 LYS 7 HB3 0.08 0.10 0.10 -0.04 1.79 2.03 1rbnA1 LYS 7 HG2 0.02 -0.01 -0.10 -0.04 1.46 1.34 1rbnA1 LYS 7 HG3 0.00 -0.00 0.04 -0.04 1.46 1.46 1rbnA1 LYS 7 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.65 1rbnA1 LYS 7 HD3 0.05 0.00 -0.02 -0.04 1.68 1.68 1rbnA1 LYS 7 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1rbnA1 LYS 7 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 1rbnA1 PHE 8 H 0.23 0.56 -0.20 -0.55 8.34 8.38 1rbnA1 PHE 8 HA 0.17 -0.02 0.32 -0.75 4.62 4.34 1rbnA1 PHE 8 HB2 0.08 0.05 0.02 -0.04 3.15 3.26 1rbnA1 PHE 8 HB3 0.06 0.21 0.19 -0.04 3.06 3.47 1rbnA1 PHE 8 HD2 0.12 0.01 -0.34 -0.04 7.28 7.03 1rbnA1 PHE 8 HE2 0.05 -0.06 -0.29 -0.04 7.38 7.04 1rbnA1 PHE 8 HZ 0.14 -0.03 -0.13 -0.04 7.32 7.26 1rbnA1 GLU 9 H 0.20 0.47 -0.06 -0.55 8.60 8.67 1rbnA1 GLU 9 HA 0.02 -0.07 0.31 -0.75 4.29 3.79 1rbnA1 GLU 9 HB2 0.06 0.14 0.17 -0.04 2.09 2.42 1rbnA1 GLU 9 HB3 0.05 -0.07 0.05 -0.04 1.99 1.98 1rbnA1 GLU 9 HG2 0.14 -0.10 0.05 -0.04 2.34 2.39 1rbnA1 GLU 9 HG3 0.20 0.21 0.12 -0.04 2.34 2.84 1rbnA1 ARG 10 H -0.01 0.49 -0.16 -0.55 8.46 8.23 1rbnA1 ARG 10 HA -0.02 0.00 0.52 -0.75 4.34 4.08 1rbnA1 ARG 10 HB2 -0.01 -0.08 0.12 -0.04 1.90 1.88 1rbnA1 ARG 10 HB3 -0.03 0.03 0.16 -0.04 1.80 1.92 1rbnA1 ARG 10 HG2 -0.04 0.09 -0.16 -0.04 1.67 1.51 1rbnA1 ARG 10 HG3 -0.02 -0.06 0.12 -0.04 1.67 1.66 1rbnA1 ARG 10 HD2 -0.02 0.17 0.01 -0.04 3.22 3.33 1rbnA1 ARG 10 HD3 -0.01 -0.10 0.01 -0.04 3.22 3.08 1rbnA1 GLN 11 H -0.20 0.59 -0.04 -0.55 8.47 8.27 1rbnA1 GLN 11 HA -0.24 0.15 0.74 -0.75 4.36 4.26 1rbnA1 GLN 11 HB2 -0.72 -0.00 0.07 -0.04 2.15 1.46 1rbnA1 GLN 11 HB3 -0.64 -0.09 0.12 -0.04 2.02 1.37 1rbnA1 GLN 11 HG2 -0.16 0.02 -0.02 -0.04 2.40 2.19 1rbnA1 GLN 11 HG3 -0.14 0.20 0.09 -0.04 2.39 2.50 1rbnA1 GLN 11 HE21 -0.04 -0.05 0.01 -0.04 6.97 6.84 1rbnA1 GLN 11 HE22 -0.09 0.04 -0.00 -0.04 7.69 7.59 1rbnA1 HIS 12 H -0.36 0.45 -0.08 -0.55 8.41 7.88 1rbnA1 HIS 12 HA -0.52 0.32 1.16 -0.75 4.63 4.83 1rbnA1 HIS 12 HB2 -1.23 0.03 -0.03 -0.04 3.26 2.00 1rbnA1 HIS 12 HB3 -0.58 -0.14 0.12 -0.04 3.20 2.56 1rbnA1 HIS 12 HD2 -0.52 -0.01 -0.05 -0.04 6.97 6.35 1rbnA1 HIS 12 HE1 -0.22 -0.05 0.06 -0.04 7.75 7.49 1rbnA1 MET 13 H -0.07 0.52 0.13 -0.55 8.47 8.51 1rbnA1 MET 13 HA -0.01 0.15 0.96 -0.75 4.52 4.86 1rbnA1 MET 13 HB2 0.00 0.23 0.28 -0.04 2.15 2.63 1rbnA1 MET 13 HB3 0.03 -0.12 0.05 -0.04 2.03 1.95 1rbnA1 MET 13 HG2 -0.02 0.03 -0.15 -0.04 2.63 2.46 1rbnA1 MET 13 HG3 0.12 -0.08 -0.00 -0.04 2.56 2.56 1rbnA1 MET 13 HE3 0.08 -0.01 -0.16 -0.04 2.10 1.97 1rbnA1 ASP 14 H -0.04 0.92 0.26 -0.55 8.40 9.00 1rbnA1 ASP 14 HA -0.01 0.11 0.62 -0.75 4.63 4.59 1rbnA1 ASP 14 HB2 -0.10 0.11 -0.12 -0.04 2.71 2.56 1rbnA1 ASP 14 HB3 -0.24 0.01 -0.07 -0.04 2.70 2.37 1rbnA1 SER 15 H 0.02 0.18 -0.01 -0.55 8.46 8.10 1rbnA1 SER 15 HA 0.05 0.19 0.38 -0.75 4.49 4.35 1rbnA1 SER 15 HB2 0.03 0.01 0.05 -0.04 3.95 4.00 1rbnA1 SER 15 HB3 0.03 -0.05 0.04 -0.04 3.93 3.91 1rbnA1 SER 16 H 0.04 0.04 -0.23 -0.55 8.46 7.76 1rbnA1 SER 16 HA 0.03 0.09 0.36 -0.75 4.49 4.21 1rbnA1 SER 16 HB2 0.02 0.01 -0.06 -0.04 3.95 3.88 1rbnA1 SER 16 HB3 0.01 0.00 0.04 -0.04 3.93 3.95 1rbnA1 THR 17 H 0.14 0.26 -0.26 -0.55 8.28 7.86 1rbnA1 THR 17 HA 0.01 0.20 0.98 -0.75 4.39 4.83 1rbnA1 THR 17 HB -0.06 0.05 0.08 -0.04 4.32 4.35 1rbnA1 THR 17 HG23 0.05 -0.02 -0.17 -0.04 1.22 1.03 1rbnA1 SER 18 H -0.07 0.12 0.12 -0.55 8.46 8.08 1rbnA1 SER 18 HA 0.02 0.27 0.66 -0.75 4.49 4.68 1rbnA1 SER 18 HB2 -0.04 -0.00 0.10 -0.04 3.95 3.96 1rbnA1 SER 18 HB3 -0.01 0.02 0.02 -0.04 3.93 3.92 1rbnA1 ALA 19 H -0.36 0.24 -0.06 -0.55 8.40 7.67 1rbnA1 ALA 19 HA -0.85 0.09 0.29 -0.75 4.34 3.13 1rbnA1 ALA 19 HB3 -0.21 0.04 -0.07 -0.04 1.41 1.13 1rbnA1 ALA 20 H -0.46 0.15 0.04 -0.55 8.40 7.58 1rbnA1 ALA 20 HA -0.65 0.06 0.56 -0.75 4.34 3.56 1rbnA1 ALA 20 HB3 -0.41 0.02 0.05 -0.04 1.41 1.03 1rbnA1 SER 21 H -0.01 0.13 0.14 -0.55 8.46 8.17 1rbnA1 SER 21 HA -0.06 0.22 0.71 -0.75 4.49 4.60 1rbnA1 SER 21 HB2 -0.01 0.02 0.08 -0.04 3.95 3.99 1rbnA1 SER 21 HB3 -0.03 0.05 0.05 -0.04 3.93 3.95 1rbnA1 SER 22 H 0.04 0.14 -0.03 -0.55 8.46 8.05 1rbnA1 SER 22 HA 0.01 0.24 0.58 -0.75 4.49 4.56 1rbnA1 SER 22 HB2 0.02 0.01 0.12 -0.04 3.95 4.06 1rbnA1 SER 22 HB3 0.02 0.20 -0.20 -0.04 3.93 3.91 1rbnA1 SER 23 H 0.03 0.27 0.15 -0.55 8.46 8.36 1rbnA1 SER 23 HA 0.06 0.10 0.38 -0.75 4.49 4.27 1rbnA1 SER 23 HB2 0.04 0.05 0.17 -0.04 3.95 4.17 1rbnA1 SER 23 HB3 0.03 0.06 0.16 -0.04 3.93 4.13 1rbnA1 ASN 24 H 0.05 0.04 -0.44 -0.55 8.53 7.63 1rbnA1 ASN 24 HA 0.05 0.20 0.77 -0.75 4.76 5.03 1rbnA1 ASN 24 HB2 0.03 -0.02 0.03 -0.04 2.88 2.88 1rbnA1 ASN 24 HB3 0.02 0.04 -0.07 -0.04 2.79 2.73 1rbnA1 ASN 24 HD21 0.02 0.06 -0.02 -0.04 7.03 7.06 1rbnA1 ASN 24 HD22 0.02 -0.06 -0.04 -0.04 7.74 7.62 1rbnA1 TYR 25 H 0.16 0.50 -0.22 -0.55 8.29 8.17 1rbnA1 TYR 25 HA -0.05 0.03 0.31 -0.75 4.56 4.10 1rbnA1 TYR 25 HB2 -0.03 -0.08 0.18 -0.04 3.06 3.09 1rbnA1 TYR 25 HB3 -0.00 0.03 0.07 -0.04 2.98 3.03 1rbnA1 TYR 25 HD2 -0.03 -0.03 -0.13 -0.04 7.15 6.92 1rbnA1 TYR 25 HE2 -0.08 0.06 -0.14 -0.04 6.85 6.65 1rbnA1 CYS 26 H 0.17 0.18 -0.30 -0.55 8.50 8.00 1rbnA1 CYS 26 HA -0.10 0.06 0.29 -0.75 4.58 4.08 1rbnA1 CYS 26 HB2 0.15 0.05 -0.19 -0.04 2.97 2.94 1rbnA1 CYS 26 HB3 0.01 0.03 -0.17 -0.04 2.97 2.80 1rbnA1 ASN 27 H 0.05 0.20 -0.18 -0.55 8.53 8.06 1rbnA1 ASN 27 HA 0.13 0.07 0.25 -0.75 4.76 4.46 1rbnA1 ASN 27 HB2 0.04 0.05 0.14 -0.04 2.88 3.07 1rbnA1 ASN 27 HB3 0.07 0.06 0.07 -0.04 2.79 2.94 1rbnA1 ASN 27 HD21 0.07 0.03 0.11 -0.04 7.03 7.20 1rbnA1 ASN 27 HD22 0.05 -0.02 0.10 -0.04 7.74 7.84 1rbnA1 GLN 28 H -0.09 0.36 -0.21 -0.55 8.47 7.99 1rbnA1 GLN 28 HA -0.08 0.08 0.51 -0.75 4.36 4.12 1rbnA1 GLN 28 HB2 -0.21 0.06 0.05 -0.04 2.15 2.01 1rbnA1 GLN 28 HB3 -0.13 -0.02 -0.04 -0.04 2.02 1.79 1rbnA1 GLN 28 HG2 -0.05 0.00 -0.03 -0.04 2.40 2.28 1rbnA1 GLN 28 HG3 -0.05 0.01 -0.02 -0.04 2.39 2.30 1rbnA1 GLN 28 HE21 -0.00 -0.07 -0.13 -0.04 6.97 6.73 1rbnA1 GLN 28 HE22 -0.01 0.02 -0.09 -0.04 7.69 7.57 1rbnA1 MET 29 H -0.43 0.63 0.02 -0.55 8.47 8.14 1rbnA1 MET 29 HA -0.31 0.05 0.55 -0.75 4.52 4.05 1rbnA1 MET 29 HB2 -0.89 0.03 0.01 -0.04 2.15 1.26 1rbnA1 MET 29 HB3 -0.96 0.05 -0.10 -0.04 2.03 0.98 1rbnA1 MET 29 HG2 -0.84 -0.04 -0.02 -0.04 2.63 1.69 1rbnA1 MET 29 HG3 -1.54 -0.05 -0.08 -0.04 2.56 0.85 1rbnA1 MET 29 HE3 -0.58 0.01 -0.07 -0.04 2.10 1.42 1rbnA1 MET 30 H -0.20 0.65 -0.13 -0.55 8.47 8.24 1rbnA1 MET 30 HA -0.02 0.08 0.29 -0.75 4.52 4.12 1rbnA1 MET 30 HB2 -0.28 0.05 -0.02 -0.04 2.15 1.87 1rbnA1 MET 30 HB3 -0.26 -0.03 -0.15 -0.04 2.03 1.55 1rbnA1 MET 30 HG2 -0.39 0.09 0.01 -0.04 2.63 2.30 1rbnA1 MET 30 HG3 -1.74 -0.04 -0.17 -0.04 2.56 0.57 1rbnA1 MET 30 HE3 -0.22 0.01 -0.16 -0.04 2.10 1.69 1rbnA1 LYS 31 H -0.07 0.33 -0.34 -0.55 8.42 7.79 1rbnA1 LYS 31 HA 0.01 -0.05 0.51 -0.75 4.32 4.03 1rbnA1 LYS 31 HB2 0.01 0.04 0.13 -0.04 1.87 2.01 1rbnA1 LYS 31 HB3 -0.03 0.14 0.18 -0.04 1.79 2.04 1rbnA1 LYS 31 HG2 -0.01 -0.00 -0.14 -0.04 1.46 1.26 1rbnA1 LYS 31 HG3 0.02 -0.03 0.05 -0.04 1.46 1.45 1rbnA1 LYS 31 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 1rbnA1 LYS 31 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.64 1rbnA1 LYS 31 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1rbnA1 LYS 31 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1rbnA1 SER 32 H -0.09 0.51 -0.05 -0.55 8.46 8.28 1rbnA1 SER 32 HA -0.04 -0.00 0.24 -0.75 4.49 3.93 1rbnA1 SER 32 HB2 -0.12 0.05 0.02 -0.04 3.95 3.85 1rbnA1 SER 32 HB3 -0.07 -0.06 0.08 -0.04 3.93 3.84 1rbnA1 ARG 33 H -0.05 0.33 -0.53 -0.55 8.46 7.66 1rbnA1 ARG 33 HA -0.03 0.14 0.92 -0.75 4.34 4.62 1rbnA1 ARG 33 HB2 0.03 0.00 0.05 -0.04 1.90 1.94 1rbnA1 ARG 33 HB3 -0.00 0.11 0.17 -0.04 1.80 2.04 1rbnA1 ARG 33 HG2 -0.09 -0.09 -0.14 -0.04 1.67 1.31 1rbnA1 ARG 33 HG3 0.05 -0.00 -0.01 -0.04 1.67 1.67 1rbnA1 ARG 33 HD2 -0.02 0.10 0.15 -0.04 3.22 3.41 1rbnA1 ARG 33 HD3 -0.04 0.05 -0.03 -0.04 3.22 3.16 1rbnA1 ASN 34 H -0.02 0.51 -0.19 -0.55 8.53 8.29 1rbnA1 ASN 34 HA 0.00 0.05 0.37 -0.75 4.76 4.42 1rbnA1 ASN 34 HB2 -0.01 0.24 -0.01 -0.04 2.88 3.06 1rbnA1 ASN 34 HB3 -0.00 -0.12 0.27 -0.04 2.79 2.89 1rbnA1 ASN 34 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.98 1rbnA1 ASN 34 HD22 0.01 -0.07 0.05 -0.04 7.74 7.69 1rbnA1 LEU 35 H -0.02 0.79 0.08 -0.55 8.37 8.68 1rbnA1 LEU 35 HA -0.02 0.11 0.62 -0.75 4.35 4.31 1rbnA1 LEU 35 HB2 -0.05 0.02 0.10 -0.04 1.64 1.67 1rbnA1 LEU 35 HB3 -0.06 -0.08 0.15 -0.04 1.64 1.61 1rbnA1 LEU 35 HG -0.05 0.07 -0.21 -0.04 1.64 1.42 1rbnA1 LEU 35 HD13 -0.17 -0.01 0.01 -0.04 0.93 0.72 1rbnA1 LEU 35 HD23 -0.08 -0.00 -0.09 -0.04 0.89 0.67 1rbnA1 THR 36 H 0.04 0.09 -0.41 -0.55 8.28 7.45 1rbnA1 THR 36 HA 0.11 0.27 0.96 -0.75 4.39 4.98 1rbnA1 THR 36 HB 0.18 0.00 0.11 -0.04 4.32 4.56 1rbnA1 THR 36 HG23 0.19 -0.02 -0.27 -0.04 1.22 1.08 1rbnA1 LYS 37 H 0.03 0.23 -0.13 -0.55 8.42 7.99 1rbnA1 LYS 37 HA 0.11 0.11 0.20 -0.75 4.32 3.98 1rbnA1 LYS 37 HB2 0.02 0.18 0.15 -0.04 1.87 2.17 1rbnA1 LYS 37 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 1rbnA1 LYS 37 HG2 0.05 0.01 0.03 -0.04 1.46 1.50 1rbnA1 LYS 37 HG3 0.03 -0.02 0.02 -0.04 1.46 1.45 1rbnA1 LYS 37 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 1rbnA1 LYS 37 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.59 1rbnA1 LYS 37 HE2 0.01 0.00 0.00 -0.04 2.99 2.97 1rbnA1 LYS 37 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1rbnA1 ASP 38 H -0.08 0.09 0.07 -0.55 8.40 7.93 1rbnA1 ASP 38 HA -0.05 0.24 0.91 -0.75 4.63 4.98 1rbnA1 ASP 38 HB2 -0.08 -0.02 0.05 -0.04 2.71 2.62 1rbnA1 ASP 38 HB3 -0.08 -0.00 0.11 -0.04 2.70 2.69 1rbnA1 ARG 39 H -0.28 0.15 -0.08 -0.55 8.46 7.70 1rbnA1 ARG 39 HA -1.14 0.06 0.25 -0.75 4.34 2.77 1rbnA1 ARG 39 HB2 -0.20 -0.00 0.05 -0.04 1.90 1.70 1rbnA1 ARG 39 HB3 -0.29 0.17 -0.10 -0.04 1.80 1.54 1rbnA1 ARG 39 HG2 -0.12 -0.04 -0.24 -0.04 1.67 1.22 1rbnA1 ARG 39 HG3 -0.11 -0.01 -0.49 -0.04 1.67 1.02 1rbnA1 ARG 39 HD2 -0.08 0.12 -0.14 -0.04 3.22 3.08 1rbnA1 ARG 39 HD3 -0.08 -0.01 -0.08 -0.04 3.22 3.00 1rbnA1 CYS 40 H -0.08 0.14 0.03 -0.55 8.50 8.04 1rbnA1 CYS 40 HA 0.14 0.15 0.67 -0.75 4.58 4.79 1rbnA1 CYS 40 HB2 0.03 0.01 0.06 -0.04 2.97 3.03 1rbnA1 CYS 40 HB3 0.07 0.08 -0.07 -0.04 2.97 3.01 1rbnA1 LYS 41 H 0.09 0.68 0.23 -0.55 8.42 8.87 1rbnA1 LYS 41 HA 0.03 0.04 0.54 -0.75 4.32 4.17 1rbnA1 LYS 41 HB2 0.00 0.03 0.18 -0.04 1.87 2.05 1rbnA1 LYS 41 HB3 0.03 -0.03 0.15 -0.04 1.79 1.90 1rbnA1 LYS 41 HG2 0.01 -0.00 -0.20 -0.04 1.46 1.23 1rbnA1 LYS 41 HG3 0.01 -0.02 0.07 -0.04 1.46 1.48 1rbnA1 LYS 41 HD2 -0.04 -0.02 0.04 -0.04 1.69 1.63 1rbnA1 LYS 41 HD3 -0.09 -0.01 0.01 -0.04 1.68 1.54 1rbnA1 LYS 41 HE2 -0.02 0.21 0.09 -0.04 2.99 3.22 1rbnA1 LYS 41 HE3 0.00 -0.05 0.06 -0.04 2.99 2.96 1rbnA1 PRO 42 HA 0.07 0.02 0.31 -0.51 4.44 4.34 1rbnA1 PRO 42 HB2 0.04 0.00 0.09 -0.04 2.28 2.37 1rbnA1 PRO 42 HB3 0.02 0.01 0.11 -0.04 2.02 2.13 1rbnA1 PRO 42 HG2 0.02 0.00 0.11 -0.04 2.03 2.12 1rbnA1 PRO 42 HG3 0.02 0.09 0.12 -0.04 2.03 2.21 1rbnA1 PRO 42 HD2 0.03 0.07 0.22 -0.04 3.68 3.97 1rbnA1 PRO 42 HD3 0.02 0.13 0.32 -0.04 3.65 4.08 1rbnA1 VAL 43 H 0.06 0.26 -0.01 -0.55 8.24 8.00 1rbnA1 VAL 43 HA 0.10 0.34 1.06 -0.75 4.13 4.88 1rbnA1 VAL 43 HB 0.04 0.02 0.07 -0.04 2.12 2.21 1rbnA1 VAL 43 HG13 0.05 -0.02 -0.14 -0.04 0.97 0.82 1rbnA1 VAL 43 HG23 0.04 -0.02 -0.03 -0.04 0.95 0.90 1rbnA1 ASN 44 H -0.03 0.55 0.32 -0.55 8.53 8.83 1rbnA1 ASN 44 HA -0.12 0.12 0.73 -0.75 4.76 4.73 1rbnA1 ASN 44 HB2 -0.18 0.03 -0.23 -0.04 2.88 2.45 1rbnA1 ASN 44 HB3 -0.32 -0.08 -0.04 -0.04 2.79 2.30 1rbnA1 ASN 44 HD21 -1.12 0.94 0.13 -0.04 7.03 6.95 1rbnA1 ASN 44 HD22 -1.51 -0.21 -0.19 -0.04 7.74 5.78 1rbnA1 THR 45 H -0.32 0.21 0.16 -0.55 8.28 7.78 1rbnA1 THR 45 HA -0.24 0.27 1.12 -0.75 4.39 4.79 1rbnA1 THR 45 HB -1.20 -0.02 -0.01 -0.04 4.32 3.05 1rbnA1 THR 45 HG23 -0.25 -0.01 -0.28 -0.04 1.22 0.64 1rbnA1 PHE 46 H -0.03 0.55 0.30 -0.55 8.34 8.61 1rbnA1 PHE 46 HA -0.20 0.32 0.85 -0.75 4.62 4.83 1rbnA1 PHE 46 HB2 -0.11 -0.13 0.00 -0.04 3.15 2.87 1rbnA1 PHE 46 HB3 -0.21 0.02 -0.25 -0.04 3.06 2.57 1rbnA1 PHE 46 HD2 -0.02 -0.01 -0.29 -0.04 7.28 6.91 1rbnA1 PHE 46 HE2 -0.16 0.03 -0.20 -0.04 7.38 7.01 1rbnA1 PHE 46 HZ -0.20 -0.01 -0.30 -0.04 7.32 6.77 1rbnA1 VAL 47 H -0.06 0.80 0.33 -0.55 8.24 8.75 1rbnA1 VAL 47 HA -0.03 0.19 0.84 -0.75 4.13 4.37 1rbnA1 VAL 47 HB 0.04 -0.01 0.14 -0.04 2.12 2.26 1rbnA1 VAL 47 HG13 0.09 -0.02 -0.13 -0.04 0.97 0.87 1rbnA1 VAL 47 HG23 0.07 0.03 -0.11 -0.04 0.95 0.89 1rbnA1 HIS 48 H 0.05 0.67 0.15 -0.55 8.41 8.73 1rbnA1 HIS 48 HA 0.03 0.47 0.75 -0.75 4.63 5.12 1rbnA1 HIS 48 HB2 -0.01 -0.01 0.15 -0.04 3.26 3.35 1rbnA1 HIS 48 HB3 -0.01 0.14 0.28 -0.04 3.20 3.56 1rbnA1 HIS 48 HD2 -0.05 0.02 -0.51 -0.04 6.97 6.39 1rbnA1 HIS 48 HE1 -0.27 -0.07 -0.32 -0.04 7.75 7.05 1rbnA1 GLU 49 H 0.05 0.35 -0.19 -0.55 8.60 8.26 1rbnA1 GLU 49 HA 0.06 0.15 0.61 -0.75 4.29 4.35 1rbnA1 GLU 49 HB2 0.06 0.00 -0.15 -0.04 2.09 1.97 1rbnA1 GLU 49 HB3 0.05 -0.07 0.07 -0.04 1.99 2.00 1rbnA1 GLU 49 HG2 0.07 -0.04 -0.52 -0.04 2.34 1.81 1rbnA1 GLU 49 HG3 0.06 -0.00 -0.10 -0.04 2.34 2.26 1rbnA1 SER 50 H 0.04 0.13 0.12 -0.55 8.46 8.20 1rbnA1 SER 50 HA 0.04 0.14 0.60 -0.75 4.49 4.52 1rbnA1 SER 50 HB2 0.03 -0.02 0.08 -0.04 3.95 4.00 1rbnA1 SER 50 HB3 0.03 0.14 0.10 -0.04 3.93 4.16 1rbnA1 LEU 51 H 0.04 0.20 0.18 -0.55 8.37 8.25 1rbnA1 LEU 51 HA 0.08 0.12 0.30 -0.75 4.35 4.10 1rbnA1 LEU 51 HB2 0.05 0.06 0.17 -0.04 1.64 1.88 1rbnA1 LEU 51 HB3 0.04 -0.04 0.16 -0.04 1.64 1.76 1rbnA1 LEU 51 HG 0.05 -0.00 -0.10 -0.04 1.64 1.54 1rbnA1 LEU 51 HD13 0.11 0.01 0.03 -0.04 0.93 1.04 1rbnA1 LEU 51 HD23 0.05 0.02 0.01 -0.04 0.89 0.92 1rbnA1 ALA 52 H 0.03 0.09 -0.13 -0.55 8.40 7.84 1rbnA1 ALA 52 HA 0.02 0.09 0.30 -0.75 4.34 3.99 1rbnA1 ALA 52 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1rbnA1 ASP 53 H 0.03 0.14 -0.28 -0.55 8.40 7.74 1rbnA1 ASP 53 HA 0.03 0.07 0.34 -0.75 4.63 4.31 1rbnA1 ASP 53 HB2 0.04 0.00 0.09 -0.04 2.71 2.80 1rbnA1 ASP 53 HB3 0.04 0.03 -0.09 -0.04 2.70 2.64 1rbnA1 VAL 54 H 0.05 0.45 -0.17 -0.55 8.24 8.02 1rbnA1 VAL 54 HA 0.05 0.07 0.69 -0.75 4.13 4.18 1rbnA1 VAL 54 HB 0.11 0.08 0.06 -0.04 2.12 2.33 1rbnA1 VAL 54 HG13 0.19 -0.00 -0.10 -0.04 0.97 1.02 1rbnA1 VAL 54 HG23 0.10 -0.01 -0.14 -0.04 0.95 0.86 1rbnA1 GLN 55 H 0.02 0.67 0.02 -0.55 8.47 8.64 1rbnA1 GLN 55 HA -0.07 0.03 0.48 -0.75 4.36 4.05 1rbnA1 GLN 55 HB2 -0.00 0.05 0.14 -0.04 2.15 2.30 1rbnA1 GLN 55 HB3 -0.02 0.00 -0.03 -0.04 2.02 1.93 1rbnA1 GLN 55 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.36 1rbnA1 GLN 55 HG3 0.02 0.12 0.00 -0.04 2.39 2.50 1rbnA1 GLN 55 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.87 1rbnA1 GLN 55 HE22 0.01 0.03 -0.05 -0.04 7.69 7.65 1rbnA1 ALA 56 H -0.00 0.59 -0.11 -0.55 8.40 8.33 1rbnA1 ALA 56 HA -0.03 0.06 0.45 -0.75 4.34 4.07 1rbnA1 ALA 56 HB3 0.01 0.01 0.05 -0.04 1.41 1.45 1rbnA1 VAL 57 H -0.05 0.45 -0.67 -0.55 8.24 7.42 1rbnA1 VAL 57 HA -0.07 0.01 0.37 -0.75 4.13 3.68 1rbnA1 VAL 57 HB -0.06 0.23 0.06 -0.04 2.12 2.31 1rbnA1 VAL 57 HG13 -0.05 -0.03 -0.22 -0.04 0.97 0.63 1rbnA1 VAL 57 HG23 -0.01 0.00 0.04 -0.04 0.95 0.94 1rbnA1 CYS 58 H -0.17 0.43 -0.42 -0.55 8.50 7.79 1rbnA1 CYS 58 HA -0.69 0.01 0.18 -0.75 4.58 3.32 1rbnA1 CYS 58 HB2 -0.20 0.19 0.01 -0.04 2.97 2.93 1rbnA1 CYS 58 HB3 -0.41 -0.05 -0.06 -0.04 2.97 2.42 1rbnA1 SER 59 H -0.13 0.37 -0.59 -0.55 8.46 7.56 1rbnA1 SER 59 HA -0.10 0.20 0.68 -0.75 4.49 4.51 1rbnA1 SER 59 HB2 0.00 -0.05 0.18 -0.04 3.95 4.04 1rbnA1 SER 59 HB3 -0.04 -0.03 -0.04 -0.04 3.93 3.78 1rbnA1 GLN 60 H -0.04 0.49 -0.25 -0.55 8.47 8.12 1rbnA1 GLN 60 HA 0.01 0.16 0.97 -0.75 4.36 4.74 1rbnA1 GLN 60 HB2 -0.23 0.14 0.15 -0.04 2.15 2.17 1rbnA1 GLN 60 HB3 -1.00 -0.08 0.30 -0.04 2.02 1.20 1rbnA1 GLN 60 HG2 0.03 0.02 -0.05 -0.04 2.40 2.36 1rbnA1 GLN 60 HG3 -0.06 0.13 -0.16 -0.04 2.39 2.25 1rbnA1 GLN 60 HE21 0.05 -0.06 -0.09 -0.04 6.97 6.83 1rbnA1 GLN 60 HE22 0.03 0.16 -0.20 -0.04 7.69 7.64 1rbnA1 LYS 61 H -0.35 0.53 0.24 -0.55 8.42 8.28 1rbnA1 LYS 61 HA 0.03 0.04 0.22 -0.75 4.32 3.84 1rbnA1 LYS 61 HB2 -0.08 -0.03 0.07 -0.04 1.87 1.79 1rbnA1 LYS 61 HB3 -0.13 -0.02 0.18 -0.04 1.79 1.77 1rbnA1 LYS 61 HG2 -0.04 0.11 -0.26 -0.04 1.46 1.24 1rbnA1 LYS 61 HG3 0.04 -0.01 -0.02 -0.04 1.46 1.43 1rbnA1 LYS 61 HD2 -0.06 -0.04 -0.07 -0.04 1.69 1.48 1rbnA1 LYS 61 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.52 1rbnA1 LYS 61 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.96 1rbnA1 LYS 61 HE3 0.14 0.00 -0.03 -0.04 2.99 3.06 1rbnA1 ASN 62 H -0.01 0.12 0.24 -0.55 8.53 8.33 1rbnA1 ASN 62 HA -0.56 0.29 0.76 -0.75 4.76 4.49 1rbnA1 ASN 62 HB2 -0.09 0.04 0.13 -0.04 2.88 2.91 1rbnA1 ASN 62 HB3 -0.08 -0.10 0.22 -0.04 2.79 2.78 1rbnA1 ASN 62 HD21 -0.33 0.53 0.28 -0.04 7.03 7.47 1rbnA1 ASN 62 HD22 -1.16 0.16 0.11 -0.04 7.74 6.81 1rbnA1 VAL 63 H -0.30 0.66 0.16 -0.55 8.24 8.21 1rbnA1 VAL 63 HA -0.10 0.12 0.72 -0.75 4.13 4.12 1rbnA1 VAL 63 HB -0.08 -0.03 0.04 -0.04 2.12 2.01 1rbnA1 VAL 63 HG13 -0.09 0.01 -0.30 -0.04 0.97 0.56 1rbnA1 VAL 63 HG23 -0.13 -0.00 -0.39 -0.04 0.95 0.39 1rbnA1 ALA 64 H -0.07 0.11 0.08 -0.55 8.40 7.97 1rbnA1 ALA 64 HA -0.07 0.13 0.85 -0.75 4.34 4.50 1rbnA1 ALA 64 HB3 -0.04 0.01 0.01 -0.04 1.41 1.35 1rbnA1 CYS 65 H -0.04 0.76 0.24 -0.55 8.50 8.91 1rbnA1 CYS 65 HA -0.03 0.14 0.53 -0.75 4.58 4.46 1rbnA1 CYS 65 HB2 -0.00 -0.13 -0.02 -0.04 2.97 2.79 1rbnA1 CYS 65 HB3 0.05 -0.06 -0.01 -0.04 2.97 2.90 1rbnA1 LYS 66 H 0.03 0.17 0.09 -0.55 8.42 8.16 1rbnA1 LYS 66 HA 0.00 0.11 0.22 -0.75 4.32 3.89 1rbnA1 LYS 66 HB2 0.08 -0.03 0.11 -0.04 1.87 1.99 1rbnA1 LYS 66 HB3 0.03 0.04 0.04 -0.04 1.79 1.86 1rbnA1 LYS 66 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 1rbnA1 LYS 66 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.40 1rbnA1 LYS 66 HD2 0.05 0.04 0.07 -0.04 1.69 1.81 1rbnA1 LYS 66 HD3 0.03 -0.03 0.03 -0.04 1.68 1.67 1rbnA1 LYS 66 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 1rbnA1 LYS 66 HE3 -0.02 -0.04 -0.06 -0.04 2.99 2.83 1rbnA1 ASN 67 H 0.02 -0.04 -0.44 -0.55 8.53 7.52 1rbnA1 ASN 67 HA -0.00 0.21 0.59 -0.75 4.76 4.80 1rbnA1 ASN 67 HB2 -0.02 0.05 0.13 -0.04 2.88 3.00 1rbnA1 ASN 67 HB3 -0.03 0.01 0.03 -0.04 2.79 2.77 1rbnA1 ASN 67 HD21 -0.04 -0.02 -0.05 -0.04 7.03 6.88 1rbnA1 ASN 67 HD22 -0.06 0.07 -0.03 -0.04 7.74 7.68 1rbnA1 GLY 68 H -0.01 0.79 -0.29 -0.55 8.43 8.37 1rbnA1 GLY 68 HA2 -0.01 0.05 0.28 -0.51 4.01 3.81 1rbnA1 GLY 68 HA3 -0.01 0.12 0.49 -0.51 4.01 4.10 1rbnA1 GLN 69 H -0.01 -0.03 -0.33 -0.55 8.47 7.56 1rbnA1 GLN 69 HA -0.01 0.19 0.70 -0.75 4.36 4.49 1rbnA1 GLN 69 HB2 -0.01 -0.07 -0.00 -0.04 2.15 2.02 1rbnA1 GLN 69 HB3 -0.00 -0.09 0.10 -0.04 2.02 1.98 1rbnA1 GLN 69 HG2 -0.00 0.06 0.04 -0.04 2.40 2.45 1rbnA1 GLN 69 HG3 -0.01 0.06 -0.05 -0.04 2.39 2.35 1rbnA1 GLN 69 HE21 0.00 0.04 -0.02 -0.04 6.97 6.95 1rbnA1 GLN 69 HE22 0.01 -0.08 -0.00 -0.04 7.69 7.58 1rbnA1 THR 70 H -0.02 0.17 0.12 -0.55 8.28 8.00 1rbnA1 THR 70 HA -0.08 0.20 0.88 -0.75 4.39 4.64 1rbnA1 THR 70 HB -0.06 0.06 0.11 -0.04 4.32 4.38 1rbnA1 THR 70 HG23 -0.04 0.02 -0.16 -0.04 1.22 1.01 1rbnA1 ASN 71 H -0.02 0.02 -0.17 -0.55 8.53 7.82 1rbnA1 ASN 71 HA 0.02 0.27 0.77 -0.75 4.76 5.07 1rbnA1 ASN 71 HB2 0.19 0.18 0.28 -0.04 2.88 3.49 1rbnA1 ASN 71 HB3 0.11 -0.03 0.08 -0.04 2.79 2.91 1rbnA1 ASN 71 HD21 0.01 -0.08 -0.06 -0.04 7.03 6.86 1rbnA1 ASN 71 HD22 0.03 0.53 0.10 -0.04 7.74 8.35 1rbnA1 CYS 72 H -0.23 0.36 -0.47 -0.55 8.50 7.61 1rbnA1 CYS 72 HA -0.03 0.26 1.00 -0.75 4.58 5.05 1rbnA1 CYS 72 HB2 -0.12 0.14 -0.35 -0.04 2.97 2.60 1rbnA1 CYS 72 HB3 -0.12 0.00 -0.28 -0.04 2.97 2.52 1rbnA1 TYR 73 H 0.02 0.66 0.30 -0.55 8.29 8.73 1rbnA1 TYR 73 HA -0.09 0.38 0.88 -0.75 4.56 4.97 1rbnA1 TYR 73 HB2 -0.11 -0.12 -0.16 -0.04 3.06 2.62 1rbnA1 TYR 73 HB3 -0.11 0.08 -0.16 -0.04 2.98 2.75 1rbnA1 TYR 73 HD2 -0.07 0.01 -0.42 -0.04 7.15 6.63 1rbnA1 TYR 73 HE2 0.04 -0.03 -0.13 -0.04 6.85 6.69 1rbnA1 GLN 74 H -0.06 0.85 0.30 -0.55 8.47 9.01 1rbnA1 GLN 74 HA -0.07 0.27 0.97 -0.75 4.36 4.78 1rbnA1 GLN 74 HB2 -0.09 -0.04 -0.04 -0.04 2.15 1.94 1rbnA1 GLN 74 HB3 -0.10 -0.02 0.08 -0.04 2.02 1.93 1rbnA1 GLN 74 HG2 -0.08 0.17 -0.16 -0.04 2.40 2.29 1rbnA1 GLN 74 HG3 -0.05 0.01 -0.05 -0.04 2.39 2.26 1rbnA1 GLN 74 HE21 -0.17 -0.03 -0.07 -0.04 6.97 6.67 1rbnA1 GLN 74 HE22 -0.28 0.09 -0.07 -0.04 7.69 7.39 1rbnA1 SER 75 H -0.02 0.43 0.32 -0.55 8.46 8.65 1rbnA1 SER 75 HA -0.11 0.01 0.51 -0.75 4.49 4.15 1rbnA1 SER 75 HB2 0.04 -0.02 0.12 -0.04 3.95 4.04 1rbnA1 SER 75 HB3 0.01 -0.00 0.19 -0.04 3.93 4.09 1rbnA1 TYR 76 H -0.13 0.10 0.24 -0.55 8.29 7.95 1rbnA1 TYR 76 HA 0.07 0.10 0.51 -0.75 4.56 4.48 1rbnA1 TYR 76 HB2 0.05 -0.06 0.15 -0.04 3.06 3.16 1rbnA1 TYR 76 HB3 0.05 0.01 0.01 -0.04 2.98 3.01 1rbnA1 TYR 76 HD2 0.03 0.01 0.07 -0.04 7.15 7.21 1rbnA1 TYR 76 HE2 0.02 0.04 0.03 -0.04 6.85 6.91 1rbnA1 SER 77 H 0.18 -0.01 -0.04 -0.55 8.46 8.04 1rbnA1 SER 77 HA 0.11 0.13 0.71 -0.75 4.49 4.68 1rbnA1 SER 77 HB2 0.07 -0.05 0.06 -0.04 3.95 3.99 1rbnA1 SER 77 HB3 0.02 0.15 0.10 -0.04 3.93 4.16 1rbnA1 THR 78 H -0.14 0.09 0.08 -0.55 8.28 7.76 1rbnA1 THR 78 HA -0.43 0.11 0.30 -0.75 4.39 3.62 1rbnA1 THR 78 HB -0.15 -0.01 -0.37 -0.04 4.32 3.76 1rbnA1 THR 78 HG23 -0.32 -0.01 -0.11 -0.04 1.22 0.74 1rbnA1 MET 79 H -0.05 0.77 0.29 -0.55 8.47 8.93 1rbnA1 MET 79 HA 0.01 0.14 0.75 -0.75 4.52 4.66 1rbnA1 MET 79 HB2 0.05 0.01 -0.02 -0.04 2.15 2.14 1rbnA1 MET 79 HB3 0.05 0.01 0.01 -0.04 2.03 2.06 1rbnA1 MET 79 HG2 0.02 0.08 -0.24 -0.04 2.63 2.45 1rbnA1 MET 79 HG3 0.02 0.03 -0.28 -0.04 2.56 2.29 1rbnA1 MET 79 HE3 0.04 0.03 -0.09 -0.04 2.10 2.04 1rbnA1 SER 80 H 0.04 0.18 0.16 -0.55 8.46 8.29 1rbnA1 SER 80 HA 0.03 0.19 0.87 -0.75 4.49 4.83 1rbnA1 SER 80 HB2 0.01 -0.07 0.21 -0.04 3.95 4.06 1rbnA1 SER 80 HB3 0.09 0.07 0.31 -0.04 3.93 4.36 1rbnA1 ILE 81 H 0.07 0.70 0.47 -0.55 8.25 8.94 1rbnA1 ILE 81 HA 0.07 0.27 1.15 -0.75 4.18 4.92 1rbnA1 ILE 81 HB 0.03 0.01 -0.07 -0.04 1.89 1.82 1rbnA1 ILE 81 HG12 0.07 -0.06 -0.12 -0.04 1.49 1.34 1rbnA1 ILE 81 HG13 0.05 0.13 0.07 -0.04 1.21 1.42 1rbnA1 ILE 81 HG23 0.10 -0.02 -0.34 -0.04 0.93 0.63 1rbnA1 ILE 81 HD13 0.05 -0.01 -0.28 -0.04 0.88 0.60 1rbnA1 THR 82 H 0.07 0.80 0.36 -0.55 8.28 8.95 1rbnA1 THR 82 HA 0.07 0.25 1.22 -0.75 4.39 5.17 1rbnA1 THR 82 HB 0.27 -0.02 0.05 -0.04 4.32 4.58 1rbnA1 THR 82 HG23 0.08 -0.01 -0.25 -0.04 1.22 1.00 1rbnA1 ASP 83 H 0.06 0.93 0.35 -0.55 8.40 9.20 1rbnA1 ASP 83 HA 0.02 0.12 0.79 -0.75 4.63 4.79 1rbnA1 ASP 83 HB2 0.04 0.00 0.07 -0.04 2.71 2.79 1rbnA1 ASP 83 HB3 0.05 -0.06 0.10 -0.04 2.70 2.75 1rbnA1 CYS 84 H 0.02 0.54 0.36 -0.55 8.50 8.87 1rbnA1 CYS 84 HA 0.14 0.29 1.00 -0.75 4.58 5.26 1rbnA1 CYS 84 HB2 -0.02 0.15 0.20 -0.04 2.97 3.25 1rbnA1 CYS 84 HB3 -0.03 -0.03 -0.07 -0.04 2.97 2.81 1rbnA1 ARG 85 H 0.17 0.48 0.28 -0.55 8.46 8.83 1rbnA1 ARG 85 HA 0.16 0.31 1.07 -0.75 4.34 5.13 1rbnA1 ARG 85 HB2 0.07 -0.05 -0.08 -0.04 1.90 1.81 1rbnA1 ARG 85 HB3 0.07 -0.09 0.09 -0.04 1.80 1.83 1rbnA1 ARG 85 HG2 0.04 0.21 -0.08 -0.04 1.67 1.80 1rbnA1 ARG 85 HG3 0.06 0.07 0.13 -0.04 1.67 1.88 1rbnA1 ARG 85 HD2 0.04 -0.07 -0.03 -0.04 3.22 3.12 1rbnA1 ARG 85 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 1rbnA1 GLU 86 H 0.09 0.71 0.32 -0.55 8.60 9.17 1rbnA1 GLU 86 HA -0.47 0.15 0.67 -0.75 4.29 3.87 1rbnA1 GLU 86 HB2 -0.13 0.12 0.19 -0.04 2.09 2.23 1rbnA1 GLU 86 HB3 -0.07 -0.04 0.16 -0.04 1.99 2.00 1rbnA1 GLU 86 HG2 -0.16 0.16 0.01 -0.04 2.34 2.30 1rbnA1 GLU 86 HG3 -0.44 -0.08 0.07 -0.04 2.34 1.85 1rbnA1 THR 87 H -0.16 0.38 0.24 -0.55 8.28 8.20 1rbnA1 THR 87 HA -0.02 0.10 0.55 -0.75 4.39 4.27 1rbnA1 THR 87 HB -0.02 -0.10 0.10 -0.04 4.32 4.26 1rbnA1 THR 87 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.01 1rbnA1 GLY 88 H -0.01 0.11 0.17 -0.55 8.43 8.15 1rbnA1 GLY 88 HA2 -0.02 0.16 0.44 -0.51 4.01 4.09 1rbnA1 GLY 88 HA3 -0.01 0.01 0.33 -0.51 4.01 3.84 1rbnA1 SER 89 H -0.02 -0.01 -0.14 -0.55 8.46 7.74 1rbnA1 SER 89 HA -0.01 0.18 0.62 -0.75 4.49 4.53 1rbnA1 SER 89 HB2 -0.01 0.03 0.12 -0.04 3.95 4.04 1rbnA1 SER 89 HB3 -0.01 0.01 0.06 -0.04 3.93 3.95 1rbnA1 SER 90 H -0.04 0.38 -0.57 -0.55 8.46 7.68 1rbnA1 SER 90 HA -0.04 0.12 0.66 -0.75 4.49 4.48 1rbnA1 SER 90 HB2 -0.11 -0.13 0.14 -0.04 3.95 3.80 1rbnA1 SER 90 HB3 -0.11 0.29 0.15 -0.04 3.93 4.22 1rbnA1 LYS 91 H -0.02 0.39 0.13 -0.55 8.42 8.36 1rbnA1 LYS 91 HA 0.03 0.07 0.66 -0.75 4.32 4.33 1rbnA1 LYS 91 HB2 0.02 0.05 -0.01 -0.04 1.87 1.89 1rbnA1 LYS 91 HB3 0.00 0.07 -0.13 -0.04 1.79 1.69 1rbnA1 LYS 91 HG2 -0.01 0.03 -0.04 -0.04 1.46 1.40 1rbnA1 LYS 91 HG3 -0.02 -0.06 0.11 -0.04 1.46 1.45 1rbnA1 LYS 91 HD2 -0.00 0.02 -0.06 -0.04 1.69 1.61 1rbnA1 LYS 91 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 1rbnA1 LYS 91 HE2 -0.03 0.32 -0.31 -0.04 2.99 2.92 1rbnA1 LYS 91 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.83 1rbnA1 TYR 92 H 0.15 0.15 0.01 -0.55 8.29 8.05 1rbnA1 TYR 92 HA -0.00 -0.01 0.11 -0.75 4.56 3.91 1rbnA1 TYR 92 HB2 -0.00 -0.10 0.04 -0.04 3.06 2.96 1rbnA1 TYR 92 HB3 -0.00 0.04 0.07 -0.04 2.98 3.05 1rbnA1 TYR 92 HD2 0.01 -0.04 -0.22 -0.04 7.15 6.86 1rbnA1 TYR 92 HE2 0.01 0.21 -0.16 -0.04 6.85 6.87 1rbnA1 PRO 93 HA -0.92 0.05 0.23 -0.51 4.44 3.28 1rbnA1 PRO 93 HB2 -0.37 0.03 0.11 -0.04 2.28 2.01 1rbnA1 PRO 93 HB3 -0.95 0.06 0.03 -0.04 2.02 1.11 1rbnA1 PRO 93 HG2 -0.19 0.01 -0.01 -0.04 2.03 1.80 1rbnA1 PRO 93 HG3 -0.23 0.02 0.06 -0.04 2.03 1.84 1rbnA1 PRO 93 HD2 -0.16 0.08 0.11 -0.04 3.68 3.67 1rbnA1 PRO 93 HD3 -0.26 0.12 0.41 -0.04 3.65 3.87 1rbnA1 ASN 94 H -0.10 0.68 0.15 -0.55 8.53 8.72 1rbnA1 ASN 94 HA -0.03 0.12 0.60 -0.75 4.76 4.69 1rbnA1 ASN 94 HB2 -0.04 0.17 0.22 -0.04 2.88 3.19 1rbnA1 ASN 94 HB3 -0.03 -0.05 0.11 -0.04 2.79 2.78 1rbnA1 ASN 94 HD21 -0.05 -0.01 -0.06 -0.04 7.03 6.87 1rbnA1 ASN 94 HD22 -0.03 -0.00 -0.03 -0.04 7.74 7.63 1rbnA1 CYS 95 H 0.04 0.36 -0.13 -0.55 8.50 8.22 1rbnA1 CYS 95 HA -0.05 0.00 0.43 -0.75 4.58 4.20 1rbnA1 CYS 95 HB2 0.20 0.02 0.03 -0.04 2.97 3.18 1rbnA1 CYS 95 HB3 0.06 0.03 -0.12 -0.04 2.97 2.90 1rbnA1 ALA 96 H -0.23 0.19 0.19 -0.55 8.40 8.01 1rbnA1 ALA 96 HA 0.01 0.20 0.94 -0.75 4.34 4.74 1rbnA1 ALA 96 HB3 -0.04 0.00 -0.04 -0.04 1.41 1.29 1rbnA1 TYR 97 H 0.14 0.20 0.13 -0.55 8.29 8.21 1rbnA1 TYR 97 HA 0.03 0.25 0.97 -0.75 4.56 5.06 1rbnA1 TYR 97 HB2 0.04 -0.14 -0.20 -0.04 3.06 2.72 1rbnA1 TYR 97 HB3 0.06 0.05 -0.23 -0.04 2.98 2.82 1rbnA1 TYR 97 HD2 0.03 -0.04 -0.46 -0.04 7.15 6.64 1rbnA1 TYR 97 HE2 0.03 0.13 -0.25 -0.04 6.85 6.71 1rbnA1 LYS 98 H 0.12 0.82 0.29 -0.55 8.42 9.09 1rbnA1 LYS 98 HA 0.08 0.07 0.83 -0.75 4.32 4.54 1rbnA1 LYS 98 HB2 0.05 -0.04 0.10 -0.04 1.87 1.94 1rbnA1 LYS 98 HB3 0.07 0.14 0.20 -0.04 1.79 2.16 1rbnA1 LYS 98 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.43 1rbnA1 LYS 98 HG3 0.06 0.01 -0.26 -0.04 1.46 1.22 1rbnA1 LYS 98 HD2 0.06 -0.11 0.17 -0.04 1.69 1.76 1rbnA1 LYS 98 HD3 0.04 -0.03 0.07 -0.04 1.68 1.71 1rbnA1 LYS 98 HE2 0.03 -0.04 0.00 -0.04 2.99 2.95 1rbnA1 LYS 98 HE3 0.04 0.05 -0.08 -0.04 2.99 2.96 1rbnA1 THR 99 H 0.08 0.16 0.21 -0.55 8.28 8.19 1rbnA1 THR 99 HA 0.13 0.27 0.79 -0.75 4.39 4.82 1rbnA1 THR 99 HB 0.08 -0.04 0.15 -0.04 4.32 4.46 1rbnA1 THR 99 HG23 0.08 0.00 -0.18 -0.04 1.22 1.08 1rbnA1 THR 100 H 0.07 0.67 0.30 -0.55 8.28 8.78 1rbnA1 THR 100 HA 0.03 0.13 0.88 -0.75 4.39 4.68 1rbnA1 THR 100 HB 0.04 -0.05 0.12 -0.04 4.32 4.39 1rbnA1 THR 100 HG23 0.03 0.00 -0.10 -0.04 1.22 1.11 1rbnA1 GLN 101 H 0.00 0.20 0.14 -0.55 8.47 8.27 1rbnA1 GLN 101 HA -0.00 0.23 1.01 -0.75 4.36 4.84 1rbnA1 GLN 101 HB2 -0.08 -0.10 0.09 -0.04 2.15 2.01 1rbnA1 GLN 101 HB3 -0.04 0.00 0.16 -0.04 2.02 2.10 1rbnA1 GLN 101 HG2 -0.10 0.02 0.02 -0.04 2.40 2.30 1rbnA1 GLN 101 HG3 -0.05 0.03 -0.19 -0.04 2.39 2.14 1rbnA1 GLN 101 HE21 -0.03 0.01 0.04 -0.04 6.97 6.95 1rbnA1 GLN 101 HE22 -0.04 -0.02 0.00 -0.04 7.69 7.59 1rbnA1 ALA 102 H 0.02 0.62 0.42 -0.55 8.40 8.90 1rbnA1 ALA 102 HA 0.00 0.09 0.58 -0.75 4.34 4.26 1rbnA1 ALA 102 HB3 0.02 0.03 -0.11 -0.04 1.41 1.30 1rbnA1 ASN 103 H 0.00 0.21 0.16 -0.55 8.53 8.35 1rbnA1 ASN 103 HA 0.00 0.37 1.13 -0.75 4.76 5.52 1rbnA1 ASN 103 HB2 -0.02 -0.03 0.16 -0.04 2.88 2.96 1rbnA1 ASN 103 HB3 -0.03 -0.01 -0.13 -0.04 2.79 2.58 1rbnA1 ASN 103 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.94 1rbnA1 ASN 103 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.67 1rbnA1 LYS 104 H -0.00 0.64 0.27 -0.55 8.42 8.78 1rbnA1 LYS 104 HA -0.03 0.16 0.79 -0.75 4.32 4.49 1rbnA1 LYS 104 HB2 0.05 0.02 -0.07 -0.04 1.87 1.83 1rbnA1 LYS 104 HB3 0.06 -0.04 0.04 -0.04 1.79 1.82 1rbnA1 LYS 104 HG2 0.05 0.09 -0.05 -0.04 1.46 1.50 1rbnA1 LYS 104 HG3 0.03 -0.02 -0.50 -0.04 1.46 0.93 1rbnA1 LYS 104 HD2 0.05 -0.02 -0.19 -0.04 1.69 1.48 1rbnA1 LYS 104 HD3 0.07 -0.04 -0.15 -0.04 1.68 1.52 1rbnA1 LYS 104 HE2 0.04 0.07 -0.10 -0.04 2.99 2.97 1rbnA1 LYS 104 HE3 0.04 -0.01 -0.11 -0.04 2.99 2.87 1rbnA1 HIS 105 H 0.10 0.05 0.18 -0.55 8.41 8.19 1rbnA1 HIS 105 HA 0.02 0.30 0.91 -0.75 4.63 5.11 1rbnA1 HIS 105 HB2 -0.00 -0.20 0.05 -0.04 3.26 3.07 1rbnA1 HIS 105 HB3 -0.01 0.15 0.07 -0.04 3.20 3.36 1rbnA1 HIS 105 HD2 0.02 -0.11 0.05 -0.04 6.97 6.88 1rbnA1 HIS 105 HE1 0.06 0.17 -0.03 -0.04 7.75 7.89 1rbnA1 ILE 106 H 0.06 0.19 0.24 -0.55 8.25 8.19 1rbnA1 ILE 106 HA -0.03 0.21 1.14 -0.75 4.18 4.75 1rbnA1 ILE 106 HB -0.16 0.04 0.02 -0.04 1.89 1.75 1rbnA1 ILE 106 HG12 0.05 -0.01 0.06 -0.04 1.49 1.55 1rbnA1 ILE 106 HG13 -0.02 -0.02 -0.08 -0.04 1.21 1.05 1rbnA1 ILE 106 HG23 0.21 0.01 -0.17 -0.04 0.93 0.93 1rbnA1 ILE 106 HD13 0.15 0.01 -0.07 -0.04 0.88 0.92 1rbnA1 ILE 107 H -0.41 0.82 0.37 -0.55 8.25 8.47 1rbnA1 ILE 107 HA -0.14 0.40 1.00 -0.75 4.18 4.68 1rbnA1 ILE 107 HB -0.23 -0.11 0.10 -0.04 1.89 1.61 1rbnA1 ILE 107 HG12 -0.10 0.05 -0.16 -0.04 1.49 1.23 1rbnA1 ILE 107 HG13 -0.09 -0.10 -0.57 -0.04 1.21 0.41 1rbnA1 ILE 107 HG23 -0.13 0.01 -0.27 -0.04 0.93 0.49 1rbnA1 ILE 107 HD13 -0.08 0.01 -0.22 -0.04 0.88 0.55 1rbnA1 VAL 108 H -0.13 0.65 0.25 -0.55 8.24 8.47 1rbnA1 VAL 108 HA -0.29 0.07 1.13 -0.75 4.13 4.28 1rbnA1 VAL 108 HB -0.25 0.06 0.13 -0.04 2.12 2.02 1rbnA1 VAL 108 HG13 -0.04 -0.03 -0.07 -0.04 0.97 0.79 1rbnA1 VAL 108 HG23 -0.12 0.02 -0.11 -0.04 0.95 0.71 1rbnA1 ALA 109 H -0.08 0.45 0.27 -0.55 8.40 8.48 1rbnA1 ALA 109 HA 0.00 0.30 0.99 -0.75 4.34 4.88 1rbnA1 ALA 109 HB3 0.06 -0.03 -0.01 -0.04 1.41 1.39 1rbnA1 CYS 110 H -0.02 0.73 0.28 -0.55 8.50 8.94 1rbnA1 CYS 110 HA -0.33 0.19 1.02 -0.75 4.58 4.71 1rbnA1 CYS 110 HB2 -0.91 0.05 -0.05 -0.04 2.97 2.02 1rbnA1 CYS 110 HB3 -1.07 0.02 -0.28 -0.04 2.97 1.59 1rbnA1 GLU 111 H -0.33 0.74 0.33 -0.55 8.60 8.80 1rbnA1 GLU 111 HA 0.11 0.06 0.64 -0.75 4.29 4.35 1rbnA1 GLU 111 HB2 -0.04 0.03 -0.56 -0.04 2.09 1.47 1rbnA1 GLU 111 HB3 -0.04 -0.02 -0.06 -0.04 1.99 1.84 1rbnA1 GLU 111 HG2 0.03 -0.03 0.00 -0.04 2.34 2.30 1rbnA1 GLU 111 HG3 0.05 0.02 0.08 -0.04 2.34 2.46 1rbnA1 GLY 112 H 0.15 0.10 0.13 -0.55 8.43 8.26 1rbnA1 GLY 112 HA2 0.06 -0.01 0.28 -0.51 4.01 3.84 1rbnA1 GLY 112 HA3 0.05 0.14 0.35 -0.51 4.01 4.04 1rbnA1 ASN 113 H 0.04 0.24 0.10 -0.55 8.53 8.36 1rbnA1 ASN 113 HA 0.05 0.10 0.62 -0.75 4.76 4.78 1rbnA1 ASN 113 HB2 0.02 -0.05 0.04 -0.04 2.88 2.84 1rbnA1 ASN 113 HB3 0.02 0.03 0.04 -0.04 2.79 2.83 1rbnA1 ASN 113 HD21 -0.01 0.00 0.00 -0.04 7.03 6.99 1rbnA1 ASN 113 HD22 0.00 0.00 -0.02 -0.04 7.74 7.68 1rbnA1 PRO 114 HA 0.04 0.04 0.31 -0.51 4.44 4.33 1rbnA1 PRO 114 HB2 0.02 0.08 -0.08 -0.04 2.28 2.26 1rbnA1 PRO 114 HB3 0.02 0.02 0.08 -0.04 2.02 2.09 1rbnA1 PRO 114 HG2 0.01 0.02 0.00 -0.04 2.03 2.02 1rbnA1 PRO 114 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 1rbnA1 PRO 114 HD2 0.02 0.15 0.62 -0.04 3.68 4.42 1rbnA1 PRO 114 HD3 0.01 0.06 0.05 -0.04 3.65 3.73 1rbnA1 TYR 115 H 0.12 0.11 0.02 -0.55 8.29 7.99 1rbnA1 TYR 115 HA -0.05 0.20 0.20 -0.75 4.56 4.17 1rbnA1 TYR 115 HB2 -0.05 -0.00 0.07 -0.04 3.06 3.04 1rbnA1 TYR 115 HB3 -0.08 -0.04 0.14 -0.04 2.98 2.96 1rbnA1 TYR 115 HD2 -0.11 0.04 -0.16 -0.04 7.15 6.88 1rbnA1 TYR 115 HE2 -0.15 0.07 -0.06 -0.04 6.85 6.67 1rbnA1 VAL 116 H -0.12 0.63 0.32 -0.55 8.24 8.52 1rbnA1 VAL 116 HA -0.16 0.19 0.75 -0.75 4.13 4.15 1rbnA1 VAL 116 HB -0.08 0.03 0.03 -0.04 2.12 2.06 1rbnA1 VAL 116 HG13 -0.02 -0.03 -0.39 -0.04 0.97 0.48 1rbnA1 VAL 116 HG23 -0.04 0.07 -0.01 -0.04 0.95 0.93 1rbnA1 PRO 117 HA -0.40 0.22 0.59 -0.51 4.44 4.34 1rbnA1 PRO 117 HB2 -1.57 -0.02 -0.09 -0.04 2.28 0.56 1rbnA1 PRO 117 HB3 -0.68 0.01 0.01 -0.04 2.02 1.32 1rbnA1 PRO 117 HG2 -0.20 -0.03 -0.14 -0.04 2.03 1.62 1rbnA1 PRO 117 HG3 -0.25 0.12 -0.02 -0.04 2.03 1.85 1rbnA1 PRO 117 HD2 -0.17 0.05 0.17 -0.04 3.68 3.68 1rbnA1 PRO 117 HD3 -0.18 0.17 0.24 -0.04 3.65 3.84 1rbnA1 VAL 118 H -0.27 0.71 0.44 -0.55 8.24 8.57 1rbnA1 VAL 118 HA -0.06 0.24 0.92 -0.75 4.13 4.47 1rbnA1 VAL 118 HB 0.02 -0.06 0.02 -0.04 2.12 2.06 1rbnA1 VAL 118 HG13 -0.06 0.01 -0.29 -0.04 0.97 0.60 1rbnA1 VAL 118 HG23 -0.05 0.00 -0.18 -0.04 0.95 0.68 1rbnA1 HIS 119 H -0.08 0.41 0.25 -0.55 8.41 8.44 1rbnA1 HIS 119 HA 0.20 0.25 0.91 -0.75 4.63 5.25 1rbnA1 HIS 119 HB2 0.04 0.00 -0.05 -0.04 3.26 3.21 1rbnA1 HIS 119 HB3 -0.01 -0.18 -0.02 -0.04 3.20 2.94 1rbnA1 HIS 119 HD2 -0.03 -0.13 -0.18 -0.04 6.97 6.59 1rbnA1 HIS 119 HE1 0.04 0.00 0.07 -0.04 7.75 7.82 1rbnA1 PHE 120 H 0.18 0.25 0.14 -0.55 8.34 8.36 1rbnA1 PHE 120 HA -0.10 0.10 0.85 -0.75 4.62 4.70 1rbnA1 PHE 120 HB2 -1.10 0.04 0.06 -0.04 3.15 2.11 1rbnA1 PHE 120 HB3 -0.57 0.02 0.12 -0.04 3.06 2.59 1rbnA1 PHE 120 HD2 -0.14 0.02 -0.20 -0.04 7.28 6.92 1rbnA1 PHE 120 HE2 -0.06 -0.05 -0.21 -0.04 7.38 7.03 1rbnA1 PHE 120 HZ -0.05 -0.04 -0.18 -0.04 7.32 7.02 1rbnA1 ASP 121 H -0.75 0.70 0.39 -0.55 8.40 8.19 1rbnA1 ASP 121 HA -0.73 0.14 0.80 -0.75 4.63 4.08 1rbnA1 ASP 121 HB2 -0.26 -0.08 -0.18 -0.04 2.71 2.15 1rbnA1 ASP 121 HB3 -0.27 0.08 -0.03 -0.04 2.70 2.44 1rbnA1 ALA 122 H -0.67 0.41 0.33 -0.55 8.40 7.92 1rbnA1 ALA 122 HA -0.01 0.10 0.51 -0.75 4.34 4.19 1rbnA1 ALA 122 HB3 -0.07 0.06 -0.14 -0.04 1.41 1.22 1rbnA1 SER 123 H 0.07 0.26 0.17 -0.55 8.46 8.41 1rbnA1 SER 123 HA 0.01 0.21 0.81 -0.75 4.49 4.77 1rbnA1 SER 123 HB2 0.11 0.01 0.04 -0.04 3.95 4.07 1rbnA1 SER 123 HB3 0.27 -0.02 -0.00 -0.04 3.93 4.14 1rbnA1 VAL 124 H 0.08 0.58 0.10 -0.55 8.24 8.44 1rbnA1 VAL 124 HA 0.04 0.23 0.58 -0.75 4.13 4.23 1rbnA1 VAL 124 HB 0.02 0.03 0.02 -0.04 2.12 2.15 1rbnA1 VAL 124 HG13 -0.01 -0.00 -0.34 -0.04 0.97 0.58 1rbnA1 VAL 124 HG23 0.03 0.01 -0.11 -0.04 0.95 0.84