============================================================================= 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 13 0.900 -11.582 -6.748 7.812 -99.200 -91.000 TYR 60 0.840 -8.240 -4.401 -2.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rogA18 MET 1 HA 0.00 0.06 0.48 -0.75 4.52 4.31 2rogA18 MET 1 HB2 0.00 -0.06 0.05 -0.04 2.15 2.10 2rogA18 MET 1 HB3 0.00 -0.01 0.06 -0.04 2.03 2.04 2rogA18 MET 1 HG2 0.00 0.02 -0.02 -0.04 2.63 2.59 2rogA18 MET 1 HG3 0.00 -0.06 0.12 -0.04 2.56 2.58 2rogA18 MET 1 HE3 0.00 -0.01 -0.06 -0.04 2.10 2.00 2rogA18 LEU 2 H 0.00 0.56 0.42 -0.55 8.37 8.80 2rogA18 LEU 2 HA 0.00 0.11 0.70 -0.75 4.35 4.41 2rogA18 LEU 2 HB2 0.00 -0.02 -0.01 -0.04 1.64 1.57 2rogA18 LEU 2 HB3 0.00 -0.10 0.04 -0.04 1.64 1.53 2rogA18 LEU 2 HG 0.00 0.10 -0.47 -0.04 1.64 1.23 2rogA18 LEU 2 HD13 0.00 -0.03 -0.08 -0.04 0.93 0.78 2rogA18 LEU 2 HD23 0.00 -0.00 0.08 -0.04 0.89 0.92 2rogA18 LYS 3 H 0.00 0.18 0.11 -0.55 8.42 8.17 2rogA18 LYS 3 HA 0.00 0.23 1.02 -0.75 4.32 4.82 2rogA18 LYS 3 HB2 0.00 0.02 0.01 -0.04 1.87 1.86 2rogA18 LYS 3 HB3 0.00 0.03 -0.09 -0.04 1.79 1.70 2rogA18 LYS 3 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 2rogA18 LYS 3 HG3 0.00 -0.03 0.15 -0.04 1.46 1.54 2rogA18 LYS 3 HD2 0.00 0.03 -0.05 -0.04 1.69 1.63 2rogA18 LYS 3 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.63 2rogA18 LYS 3 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 2rogA18 LYS 3 HE3 0.00 0.02 -0.06 -0.04 2.99 2.92 2rogA18 LEU 4 H 0.01 0.67 0.30 -0.55 8.37 8.81 2rogA18 LEU 4 HA 0.01 0.17 0.91 -0.75 4.35 4.69 2rogA18 LEU 4 HB2 0.01 -0.02 0.01 -0.04 1.64 1.60 2rogA18 LEU 4 HB3 0.01 -0.01 -0.06 -0.04 1.64 1.55 2rogA18 LEU 4 HG 0.01 0.04 -0.05 -0.04 1.64 1.60 2rogA18 LEU 4 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.78 2rogA18 LEU 4 HD23 0.01 -0.01 -0.23 -0.04 0.89 0.62 2rogA18 LYS 5 H 0.01 0.53 0.27 -0.55 8.42 8.68 2rogA18 LYS 5 HA 0.00 0.26 1.11 -0.75 4.32 4.94 2rogA18 LYS 5 HB2 0.01 -0.01 0.13 -0.04 1.87 1.95 2rogA18 LYS 5 HB3 0.00 0.05 0.02 -0.04 1.79 1.83 2rogA18 LYS 5 HG2 0.00 -0.04 -0.05 -0.04 1.46 1.33 2rogA18 LYS 5 HG3 0.00 0.03 -0.01 -0.04 1.46 1.44 2rogA18 LYS 5 HD2 0.00 -0.04 -0.16 -0.04 1.69 1.44 2rogA18 LYS 5 HD3 0.00 -0.05 -0.54 -0.04 1.68 1.05 2rogA18 LYS 5 HE2 0.00 -0.03 -0.12 -0.04 2.99 2.80 2rogA18 LYS 5 HE3 0.00 0.08 -0.12 -0.04 2.99 2.91 2rogA18 VAL 6 H 0.00 0.63 0.21 -0.55 8.24 8.53 2rogA18 VAL 6 HA 0.04 0.24 0.82 -0.75 4.13 4.47 2rogA18 VAL 6 HB -0.00 -0.06 0.00 -0.04 2.12 2.01 2rogA18 VAL 6 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.81 2rogA18 VAL 6 HG23 0.03 0.01 -0.19 -0.04 0.95 0.76 2rogA18 GLU 7 H 0.05 0.77 0.11 -0.55 8.60 8.98 2rogA18 GLU 7 HA -0.01 0.10 0.82 -0.75 4.29 4.44 2rogA18 GLU 7 HB2 0.01 0.03 -0.38 -0.04 2.09 1.70 2rogA18 GLU 7 HB3 0.02 -0.04 -0.04 -0.04 1.99 1.89 2rogA18 GLU 7 HG2 0.00 0.01 -0.05 -0.04 2.34 2.25 2rogA18 GLU 7 HG3 -0.00 0.02 -0.04 -0.04 2.34 2.28 2rogA18 GLY 8 H -0.04 0.25 -0.06 -0.55 8.43 8.03 2rogA18 GLY 8 HA2 0.02 0.11 0.31 -0.51 4.01 3.94 2rogA18 GLY 8 HA3 0.05 0.02 0.57 -0.51 4.01 4.15 2rogA18 MET 9 H -0.23 0.14 0.05 -0.55 8.47 7.89 2rogA18 MET 9 HA -0.07 0.13 0.35 -0.75 4.52 4.18 2rogA18 MET 9 HB2 -0.67 -0.04 0.12 -0.04 2.15 1.53 2rogA18 MET 9 HB3 -0.18 -0.07 -0.01 -0.04 2.03 1.72 2rogA18 MET 9 HG2 0.07 0.02 0.03 -0.04 2.63 2.71 2rogA18 MET 9 HG3 0.18 0.06 0.03 -0.04 2.56 2.78 2rogA18 MET 9 HE3 0.05 -0.01 0.01 -0.04 2.10 2.11 2rogA18 THR 10 H -0.32 0.03 -0.13 -0.55 8.28 7.31 2rogA18 THR 10 HA -0.14 0.03 0.20 -0.75 4.39 3.73 2rogA18 THR 10 HB -0.06 0.07 -0.01 -0.04 4.32 4.28 2rogA18 THR 10 HG23 -0.08 -0.05 -0.15 -0.04 1.22 0.90 2rogA18 CYS 11 H -0.14 -0.09 -0.20 -0.55 8.50 7.52 2rogA18 CYS 11 HA -0.03 0.29 0.74 -0.75 4.58 4.83 2rogA18 CYS 11 HB2 -0.04 -0.16 0.02 -0.04 2.97 2.74 2rogA18 CYS 11 HB3 0.00 -0.08 0.11 -0.04 2.97 2.96 2rogA18 ASN 12 H 0.01 0.18 0.15 -0.55 8.53 8.32 2rogA18 ASN 12 HA 0.01 0.17 0.33 -0.75 4.76 4.53 2rogA18 ASN 12 HB2 0.01 0.07 0.13 -0.04 2.88 3.05 2rogA18 ASN 12 HB3 0.03 -0.06 0.14 -0.04 2.79 2.85 2rogA18 ASN 12 HD21 0.01 -0.04 -0.13 -0.04 7.03 6.83 2rogA18 ASN 12 HD22 -0.00 0.02 -0.06 -0.04 7.74 7.66 2rogA18 HIS 13 H 0.11 0.03 -0.06 -0.55 8.41 7.94 2rogA18 HIS 13 HA -0.00 0.21 0.68 -0.75 4.63 4.77 2rogA18 HIS 13 HB2 0.00 0.04 0.06 -0.04 3.26 3.33 2rogA18 HIS 13 HB3 0.01 -0.03 0.08 -0.04 3.20 3.21 2rogA18 HIS 13 HD2 0.01 0.02 -0.03 -0.04 6.97 6.93 2rogA18 HIS 13 HE1 0.01 0.03 -0.01 -0.04 7.75 7.74 2rogA18 CYS 14 H 0.01 0.03 -0.12 -0.55 8.50 7.88 2rogA18 CYS 14 HA -0.12 0.07 0.24 -0.75 4.58 4.02 2rogA18 CYS 14 HB2 -0.12 -0.06 0.03 -0.04 2.97 2.77 2rogA18 CYS 14 HB3 -0.10 0.05 0.06 -0.04 2.97 2.94 2rogA18 VAL 15 H -0.02 0.31 -0.54 -0.55 8.24 7.44 2rogA18 VAL 15 HA -0.03 0.00 0.30 -0.75 4.13 3.65 2rogA18 VAL 15 HB -0.02 0.15 0.01 -0.04 2.12 2.23 2rogA18 VAL 15 HG13 0.02 0.02 -0.05 -0.04 0.97 0.93 2rogA18 VAL 15 HG23 -0.00 -0.01 -0.21 -0.04 0.95 0.68 2rogA18 MET 16 H 0.01 0.49 -0.17 -0.55 8.47 8.25 2rogA18 MET 16 HA 0.02 0.04 0.35 -0.75 4.52 4.17 2rogA18 MET 16 HB2 -0.01 0.13 0.12 -0.04 2.15 2.35 2rogA18 MET 16 HB3 0.03 -0.00 -0.05 -0.04 2.03 1.96 2rogA18 MET 16 HG2 0.09 -0.00 0.08 -0.04 2.63 2.76 2rogA18 MET 16 HG3 0.17 -0.01 0.06 -0.04 2.56 2.75 2rogA18 MET 16 HE3 0.04 0.00 0.02 -0.04 2.10 2.12 2rogA18 ALA 17 H -0.07 0.21 -0.25 -0.55 8.40 7.74 2rogA18 ALA 17 HA -0.02 0.07 0.47 -0.75 4.34 4.11 2rogA18 ALA 17 HB3 -0.02 0.03 0.10 -0.04 1.41 1.47 2rogA18 VAL 18 H 0.04 0.50 -0.04 -0.55 8.24 8.19 2rogA18 VAL 18 HA 0.07 0.03 0.27 -0.75 4.13 3.75 2rogA18 VAL 18 HB 0.02 0.09 0.12 -0.04 2.12 2.30 2rogA18 VAL 18 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.83 2rogA18 VAL 18 HG23 0.11 0.01 -0.04 -0.04 0.95 1.00 2rogA18 THR 19 H 0.01 0.69 -0.12 -0.55 8.28 8.31 2rogA18 THR 19 HA 0.01 -0.04 0.33 -0.75 4.39 3.94 2rogA18 THR 19 HB 0.01 0.12 0.14 -0.04 4.32 4.55 2rogA18 THR 19 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 2rogA18 LYS 20 H 0.01 0.55 -0.14 -0.55 8.42 8.29 2rogA18 LYS 20 HA 0.01 0.01 0.35 -0.75 4.32 3.93 2rogA18 LYS 20 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 2rogA18 LYS 20 HB3 0.00 0.05 0.10 -0.04 1.79 1.90 2rogA18 LYS 20 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.35 2rogA18 LYS 20 HG3 0.00 0.01 -0.06 -0.04 1.46 1.37 2rogA18 LYS 20 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 2rogA18 LYS 20 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2rogA18 LYS 20 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 2rogA18 LYS 20 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93 2rogA18 ALA 21 H 0.01 0.60 -0.22 -0.55 8.40 8.24 2rogA18 ALA 21 HA 0.00 0.02 0.37 -0.75 4.34 3.98 2rogA18 ALA 21 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 2rogA18 LEU 22 H 0.01 0.58 -0.10 -0.55 8.37 8.32 2rogA18 LEU 22 HA 0.01 0.00 0.36 -0.75 4.35 3.96 2rogA18 LEU 22 HB2 0.01 0.12 0.14 -0.04 1.64 1.87 2rogA18 LEU 22 HB3 0.01 -0.06 -0.07 -0.04 1.64 1.48 2rogA18 LEU 22 HG 0.02 0.06 -0.02 -0.04 1.64 1.66 2rogA18 LEU 22 HD13 0.02 -0.03 -0.17 -0.04 0.93 0.71 2rogA18 LEU 22 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 2rogA18 LYS 23 H 0.01 0.70 -0.09 -0.55 8.42 8.49 2rogA18 LYS 23 HA 0.00 -0.05 0.28 -0.75 4.32 3.80 2rogA18 LYS 23 HB2 0.01 0.04 0.04 -0.04 1.87 1.92 2rogA18 LYS 23 HB3 0.01 0.03 0.00 -0.04 1.79 1.79 2rogA18 LYS 23 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 2rogA18 LYS 23 HG3 0.00 -0.09 0.00 -0.04 1.46 1.34 2rogA18 LYS 23 HD2 0.01 0.04 -0.02 -0.04 1.69 1.67 2rogA18 LYS 23 HD3 0.01 -0.04 -0.07 -0.04 1.68 1.54 2rogA18 LYS 23 HE2 0.01 0.00 -0.13 -0.04 2.99 2.83 2rogA18 LYS 23 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 2rogA18 LYS 24 H 0.00 0.31 -0.92 -0.55 8.42 7.26 2rogA18 LYS 24 HA 0.00 -0.00 0.36 -0.75 4.32 3.93 2rogA18 LYS 24 HB2 -0.00 -0.13 0.09 -0.04 1.87 1.79 2rogA18 LYS 24 HB3 -0.00 0.15 0.13 -0.04 1.79 2.03 2rogA18 LYS 24 HG2 -0.00 0.12 -0.03 -0.04 1.46 1.51 2rogA18 LYS 24 HG3 -0.00 -0.14 -0.27 -0.04 1.46 1.01 2rogA18 LYS 24 HD2 -0.01 -0.09 0.01 -0.04 1.69 1.56 2rogA18 LYS 24 HD3 -0.00 0.09 0.07 -0.04 1.68 1.80 2rogA18 LYS 24 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2rogA18 LYS 24 HE3 -0.00 -0.07 -0.05 -0.04 2.99 2.82 2rogA18 VAL 25 H 0.00 0.37 -0.35 -0.55 8.24 7.72 2rogA18 VAL 25 HA 0.00 0.07 0.58 -0.75 4.13 4.03 2rogA18 VAL 25 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 2rogA18 VAL 25 HG13 0.00 -0.06 -0.06 -0.04 0.97 0.81 2rogA18 VAL 25 HG23 0.00 0.05 0.01 -0.04 0.95 0.97 2rogA18 PRO 26 HA 0.00 0.17 0.28 -0.51 4.44 4.38 2rogA18 PRO 26 HB2 0.00 -0.00 0.06 -0.04 2.28 2.30 2rogA18 PRO 26 HB3 0.00 0.07 0.11 -0.04 2.02 2.17 2rogA18 PRO 26 HG2 0.00 -0.11 0.15 -0.04 2.03 2.03 2rogA18 PRO 26 HG3 0.00 0.05 0.12 -0.04 2.03 2.16 2rogA18 PRO 26 HD2 0.00 -0.00 0.26 -0.04 3.68 3.90 2rogA18 PRO 26 HD3 0.00 0.36 0.31 -0.04 3.65 4.28 2rogA18 GLY 27 H 0.00 0.09 -0.00 -0.55 8.43 7.98 2rogA18 GLY 27 HA2 0.00 0.09 0.27 -0.51 4.01 3.86 2rogA18 GLY 27 HA3 0.00 -0.02 0.27 -0.51 4.01 3.75 2rogA18 VAL 28 H 0.00 0.18 -0.60 -0.55 8.24 7.27 2rogA18 VAL 28 HA 0.00 0.05 0.59 -0.75 4.13 4.01 2rogA18 VAL 28 HB 0.00 0.15 0.07 -0.04 2.12 2.30 2rogA18 VAL 28 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 2rogA18 VAL 28 HG23 0.00 -0.06 -0.07 -0.04 0.95 0.78 2rogA18 GLU 29 H 0.00 0.30 0.01 -0.55 8.60 8.36 2rogA18 GLU 29 HA 0.00 0.05 0.31 -0.75 4.29 3.90 2rogA18 GLU 29 HB2 0.00 0.06 -0.22 -0.04 2.09 1.90 2rogA18 GLU 29 HB3 0.00 0.04 0.04 -0.04 1.99 2.03 2rogA18 GLU 29 HG2 0.00 -0.05 0.16 -0.04 2.34 2.41 2rogA18 GLU 29 HG3 0.00 0.05 0.10 -0.04 2.34 2.45 2rogA18 LYS 30 H 0.00 0.19 -0.80 -0.55 8.42 7.25 2rogA18 LYS 30 HA 0.00 0.11 0.86 -0.75 4.32 4.54 2rogA18 LYS 30 HB2 0.00 0.24 0.24 -0.04 1.87 2.31 2rogA18 LYS 30 HB3 0.00 -0.11 0.05 -0.04 1.79 1.69 2rogA18 LYS 30 HG2 0.00 0.06 -0.28 -0.04 1.46 1.20 2rogA18 LYS 30 HG3 0.00 -0.00 0.01 -0.04 1.46 1.43 2rogA18 LYS 30 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.58 2rogA18 LYS 30 HD3 0.00 0.04 0.03 -0.04 1.68 1.72 2rogA18 LYS 30 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 2rogA18 LYS 30 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2rogA18 VAL 31 H 0.00 0.36 0.15 -0.55 8.24 8.20 2rogA18 VAL 31 HA 0.00 0.21 0.76 -0.75 4.13 4.35 2rogA18 VAL 31 HB 0.01 0.04 -0.12 -0.04 2.12 2.00 2rogA18 VAL 31 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.80 2rogA18 VAL 31 HG23 0.01 0.01 -0.12 -0.04 0.95 0.80 2rogA18 GLU 32 H 0.00 0.73 0.25 -0.55 8.60 9.05 2rogA18 GLU 32 HA 0.00 0.13 0.82 -0.75 4.29 4.49 2rogA18 GLU 32 HB2 0.00 0.05 -0.17 -0.04 2.09 1.93 2rogA18 GLU 32 HB3 0.00 -0.05 0.09 -0.04 1.99 1.99 2rogA18 GLU 32 HG2 0.00 -0.01 -0.07 -0.04 2.34 2.23 2rogA18 GLU 32 HG3 0.00 -0.04 -0.25 -0.04 2.34 2.00 2rogA18 VAL 33 H 0.00 0.22 0.12 -0.55 8.24 8.04 2rogA18 VAL 33 HA 0.00 0.28 1.14 -0.75 4.13 4.79 2rogA18 VAL 33 HB 0.00 -0.02 0.07 -0.04 2.12 2.13 2rogA18 VAL 33 HG13 -0.00 0.03 -0.07 -0.04 0.97 0.89 2rogA18 VAL 33 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.72 2rogA18 SER 34 H -0.00 0.56 0.30 -0.55 8.46 8.77 2rogA18 SER 34 HA -0.00 0.04 0.64 -0.75 4.49 4.41 2rogA18 SER 34 HB2 -0.01 0.01 0.18 -0.04 3.95 4.09 2rogA18 SER 34 HB3 -0.00 -0.08 0.03 -0.04 3.93 3.84 2rogA18 LEU 35 H -0.00 0.16 0.22 -0.55 8.37 8.20 2rogA18 LEU 35 HA -0.01 0.08 0.34 -0.75 4.35 4.01 2rogA18 LEU 35 HB2 0.00 0.05 0.17 -0.04 1.64 1.82 2rogA18 LEU 35 HB3 -0.00 -0.07 0.18 -0.04 1.64 1.70 2rogA18 LEU 35 HG 0.00 -0.00 0.04 -0.04 1.64 1.64 2rogA18 LEU 35 HD13 -0.00 -0.01 -0.19 -0.04 0.93 0.69 2rogA18 LEU 35 HD23 0.01 -0.01 0.10 -0.04 0.89 0.95 2rogA18 GLU 36 H -0.01 0.00 -0.13 -0.55 8.60 7.92 2rogA18 GLU 36 HA -0.01 0.13 0.42 -0.75 4.29 4.07 2rogA18 GLU 36 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 2rogA18 GLU 36 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.97 2rogA18 GLU 36 HG2 -0.01 -0.11 -0.02 -0.04 2.34 2.16 2rogA18 GLU 36 HG3 -0.01 0.04 -0.21 -0.04 2.34 2.12 2rogA18 LYS 37 H -0.01 0.37 -0.35 -0.55 8.42 7.88 2rogA18 LYS 37 HA -0.02 0.17 0.70 -0.75 4.32 4.42 2rogA18 LYS 37 HB2 -0.01 -0.07 -0.02 -0.04 1.87 1.73 2rogA18 LYS 37 HB3 -0.01 -0.01 -0.04 -0.04 1.79 1.69 2rogA18 LYS 37 HG2 -0.01 0.09 -0.41 -0.04 1.46 1.09 2rogA18 LYS 37 HG3 -0.01 -0.03 -0.11 -0.04 1.46 1.27 2rogA18 LYS 37 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.61 2rogA18 LYS 37 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 2rogA18 LYS 37 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 2rogA18 LYS 37 HE3 -0.01 -0.07 0.13 -0.04 2.99 3.00 2rogA18 GLY 38 H -0.02 0.18 0.05 -0.55 8.43 8.09 2rogA18 GLY 38 HA2 -0.03 0.09 0.57 -0.51 4.01 4.13 2rogA18 GLY 38 HA3 -0.03 0.23 0.46 -0.51 4.01 4.16 2rogA18 GLU 39 H -0.01 0.45 -0.53 -0.55 8.60 7.97 2rogA18 GLU 39 HA -0.00 0.27 0.99 -0.75 4.29 4.79 2rogA18 GLU 39 HB2 -0.00 0.05 0.01 -0.04 2.09 2.11 2rogA18 GLU 39 HB3 -0.00 -0.03 -0.08 -0.04 1.99 1.83 2rogA18 GLU 39 HG2 -0.01 -0.06 0.06 -0.04 2.34 2.30 2rogA18 GLU 39 HG3 -0.00 0.01 -0.14 -0.04 2.34 2.18 2rogA18 ALA 40 H 0.00 0.70 0.23 -0.55 8.40 8.79 2rogA18 ALA 40 HA 0.00 0.20 0.91 -0.75 4.34 4.70 2rogA18 ALA 40 HB3 0.01 0.00 -0.08 -0.04 1.41 1.30 2rogA18 LEU 41 H 0.00 0.74 0.34 -0.55 8.37 8.91 2rogA18 LEU 41 HA 0.00 0.21 0.97 -0.75 4.35 4.78 2rogA18 LEU 41 HB2 0.00 -0.05 0.12 -0.04 1.64 1.67 2rogA18 LEU 41 HB3 0.00 0.06 0.08 -0.04 1.64 1.73 2rogA18 LEU 41 HG 0.00 0.01 0.01 -0.04 1.64 1.62 2rogA18 LEU 41 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 2rogA18 LEU 41 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 2rogA18 VAL 42 H 0.00 0.68 0.41 -0.55 8.24 8.78 2rogA18 VAL 42 HA 0.00 0.19 0.92 -0.75 4.13 4.49 2rogA18 VAL 42 HB 0.00 -0.02 -0.24 -0.04 2.12 1.83 2rogA18 VAL 42 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 2rogA18 VAL 42 HG23 0.00 0.03 -0.11 -0.04 0.95 0.83 2rogA18 GLU 43 H 0.00 0.68 0.19 -0.55 8.60 8.93 2rogA18 GLU 43 HA 0.00 0.13 0.95 -0.75 4.29 4.62 2rogA18 GLU 43 HB2 0.00 -0.05 -0.04 -0.04 2.09 1.96 2rogA18 GLU 43 HB3 0.00 0.03 0.20 -0.04 1.99 2.18 2rogA18 GLU 43 HG2 0.00 0.02 -0.07 -0.04 2.34 2.26 2rogA18 GLU 43 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 2rogA18 GLY 44 H 0.00 0.37 0.16 -0.55 8.43 8.41 2rogA18 GLY 44 HA2 0.00 0.06 0.34 -0.51 4.01 3.90 2rogA18 GLY 44 HA3 0.00 0.07 0.54 -0.51 4.01 4.12 2rogA18 THR 45 H 0.00 0.17 0.09 -0.55 8.28 7.99 2rogA18 THR 45 HA 0.00 0.21 0.52 -0.75 4.39 4.37 2rogA18 THR 45 HB 0.00 -0.00 0.13 -0.04 4.32 4.41 2rogA18 THR 45 HG23 0.00 0.02 -0.02 -0.04 1.22 1.17 2rogA18 ALA 46 H 0.00 0.05 -0.51 -0.55 8.40 7.39 2rogA18 ALA 46 HA 0.00 -0.03 0.38 -0.75 4.34 3.94 2rogA18 ALA 46 HB3 0.00 0.01 -0.03 -0.04 1.41 1.35 2rogA18 ASP 47 H 0.00 0.04 0.16 -0.55 8.40 8.05 2rogA18 ASP 47 HA 0.00 0.19 0.38 -0.75 4.63 4.45 2rogA18 ASP 47 HB2 0.00 -0.07 0.09 -0.04 2.71 2.69 2rogA18 ASP 47 HB3 0.00 -0.07 0.05 -0.04 2.70 2.65 2rogA18 PRO 48 HA 0.00 0.15 0.36 -0.51 4.44 4.44 2rogA18 PRO 48 HB2 0.00 0.03 0.08 -0.04 2.28 2.35 2rogA18 PRO 48 HB3 0.00 0.10 0.14 -0.04 2.02 2.22 2rogA18 PRO 48 HG2 0.00 -0.09 0.18 -0.04 2.03 2.07 2rogA18 PRO 48 HG3 0.00 0.14 0.12 -0.04 2.03 2.25 2rogA18 PRO 48 HD2 0.00 0.09 0.23 -0.04 3.68 3.96 2rogA18 PRO 48 HD3 0.00 0.26 0.20 -0.04 3.65 4.07 2rogA18 LYS 49 H 0.00 0.20 0.05 -0.55 8.42 8.12 2rogA18 LYS 49 HA 0.00 0.04 0.34 -0.75 4.32 3.95 2rogA18 LYS 49 HB2 0.00 0.02 0.07 -0.04 1.87 1.92 2rogA18 LYS 49 HB3 -0.00 0.05 0.02 -0.04 1.79 1.82 2rogA18 LYS 49 HG2 -0.00 0.06 0.03 -0.04 1.46 1.51 2rogA18 LYS 49 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 2rogA18 LYS 49 HD2 0.00 0.05 0.03 -0.04 1.69 1.72 2rogA18 LYS 49 HD3 0.00 -0.07 0.08 -0.04 1.68 1.65 2rogA18 LYS 49 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 2rogA18 LYS 49 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 2rogA18 ALA 50 H 0.00 0.05 -0.65 -0.55 8.40 7.26 2rogA18 ALA 50 HA -0.00 0.07 0.33 -0.75 4.34 3.98 2rogA18 ALA 50 HB3 0.00 0.05 0.00 -0.04 1.41 1.43 2rogA18 LEU 51 H 0.00 0.43 -0.14 -0.55 8.37 8.12 2rogA18 LEU 51 HA 0.00 0.08 0.41 -0.75 4.35 4.09 2rogA18 LEU 51 HB2 0.00 0.14 0.10 -0.04 1.64 1.85 2rogA18 LEU 51 HB3 0.01 -0.04 -0.13 -0.04 1.64 1.44 2rogA18 LEU 51 HG 0.01 0.01 -0.02 -0.04 1.64 1.59 2rogA18 LEU 51 HD13 0.00 0.02 -0.13 -0.04 0.93 0.79 2rogA18 LEU 51 HD23 0.01 0.00 -0.12 -0.04 0.89 0.74 2rogA18 VAL 52 H 0.00 0.51 -0.13 -0.55 8.24 8.08 2rogA18 VAL 52 HA 0.01 0.01 0.29 -0.75 4.13 3.68 2rogA18 VAL 52 HB 0.00 -0.00 0.10 -0.04 2.12 2.18 2rogA18 VAL 52 HG13 0.00 0.00 -0.13 -0.04 0.97 0.81 2rogA18 VAL 52 HG23 0.01 0.01 -0.13 -0.04 0.95 0.80 2rogA18 GLN 53 H -0.00 0.64 -0.05 -0.55 8.47 8.51 2rogA18 GLN 53 HA -0.01 -0.01 0.33 -0.75 4.36 3.91 2rogA18 GLN 53 HB2 -0.00 0.16 0.14 -0.04 2.15 2.40 2rogA18 GLN 53 HB3 -0.01 0.01 -0.04 -0.04 2.02 1.94 2rogA18 GLN 53 HG2 -0.01 -0.01 -0.00 -0.04 2.40 2.34 2rogA18 GLN 53 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.35 2rogA18 GLN 53 HE21 -0.00 0.00 -0.10 -0.04 6.97 6.82 2rogA18 GLN 53 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.60 2rogA18 ALA 54 H -0.00 0.48 -0.32 -0.55 8.40 8.01 2rogA18 ALA 54 HA -0.01 -0.00 0.37 -0.75 4.34 3.94 2rogA18 ALA 54 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 2rogA18 VAL 55 H 0.00 0.57 -0.15 -0.55 8.24 8.12 2rogA18 VAL 55 HA 0.01 0.06 0.69 -0.75 4.13 4.14 2rogA18 VAL 55 HB 0.07 -0.10 -0.01 -0.04 2.12 2.04 2rogA18 VAL 55 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 2rogA18 VAL 55 HG23 0.03 0.05 -0.06 -0.04 0.95 0.93 2rogA18 GLU 56 H -0.01 0.60 -0.08 -0.55 8.60 8.56 2rogA18 GLU 56 HA -0.04 0.23 0.36 -0.75 4.29 4.08 2rogA18 GLU 56 HB2 -0.02 0.12 0.10 -0.04 2.09 2.25 2rogA18 GLU 56 HB3 -0.03 -0.07 0.02 -0.04 1.99 1.87 2rogA18 GLU 56 HG2 -0.00 0.03 0.01 -0.04 2.34 2.34 2rogA18 GLU 56 HG3 0.00 0.08 -0.03 -0.04 2.34 2.35 2rogA18 GLU 57 H -0.04 0.30 -0.70 -0.55 8.60 7.62 2rogA18 GLU 57 HA -0.06 0.02 0.38 -0.75 4.29 3.87 2rogA18 GLU 57 HB2 -0.05 0.17 0.04 -0.04 2.09 2.21 2rogA18 GLU 57 HB3 -0.05 -0.08 0.06 -0.04 1.99 1.88 2rogA18 GLU 57 HG2 -0.03 -0.08 0.01 -0.04 2.34 2.20 2rogA18 GLU 57 HG3 -0.03 0.21 0.13 -0.04 2.34 2.61 2rogA18 GLU 58 H -0.15 0.49 -0.42 -0.55 8.60 7.98 2rogA18 GLU 58 HA -0.23 0.07 0.52 -0.75 4.29 3.89 2rogA18 GLU 58 HB2 -0.50 0.08 0.08 -0.04 2.09 1.71 2rogA18 GLU 58 HB3 -0.62 -0.12 0.09 -0.04 1.99 1.30 2rogA18 GLU 58 HG2 -0.08 0.03 -0.04 -0.04 2.34 2.21 2rogA18 GLU 58 HG3 -0.01 0.01 0.04 -0.04 2.34 2.33 2rogA18 GLY 59 H -0.23 0.46 -0.38 -0.55 8.43 7.73 2rogA18 GLY 59 HA2 -0.12 0.09 0.29 -0.51 4.01 3.75 2rogA18 GLY 59 HA3 -0.21 0.06 0.59 -0.51 4.01 3.94 2rogA18 TYR 60 H -0.58 0.07 -0.31 -0.55 8.29 6.91 2rogA18 TYR 60 HA -0.01 0.04 0.56 -0.75 4.56 4.40 2rogA18 TYR 60 HB2 -0.01 0.06 -0.07 -0.04 3.06 3.00 2rogA18 TYR 60 HB3 -0.01 -0.05 -0.12 -0.04 2.98 2.77 2rogA18 TYR 60 HD2 -0.01 0.05 -0.08 -0.04 7.15 7.07 2rogA18 TYR 60 HE2 -0.02 0.02 -0.02 -0.04 6.85 6.79 2rogA18 LYS 61 H 0.11 0.40 0.34 -0.55 8.42 8.72 2rogA18 LYS 61 HA 0.04 0.10 0.53 -0.75 4.32 4.23 2rogA18 LYS 61 HB2 0.04 0.01 0.17 -0.04 1.87 2.06 2rogA18 LYS 61 HB3 0.04 0.03 0.16 -0.04 1.79 1.98 2rogA18 LYS 61 HG2 0.02 0.04 0.04 -0.04 1.46 1.53 2rogA18 LYS 61 HG3 0.02 0.00 0.11 -0.04 1.46 1.55 2rogA18 LYS 61 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 2rogA18 LYS 61 HD3 0.02 -0.00 0.02 -0.04 1.68 1.68 2rogA18 LYS 61 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 2rogA18 LYS 61 HE3 0.02 -0.01 -0.09 -0.04 2.99 2.86 2rogA18 ALA 62 H 0.02 0.23 0.23 -0.55 8.40 8.33 2rogA18 ALA 62 HA 0.03 0.29 0.90 -0.75 4.34 4.81 2rogA18 ALA 62 HB3 0.02 -0.01 -0.07 -0.04 1.41 1.31 2rogA18 GLU 63 H 0.01 0.57 0.27 -0.55 8.60 8.91 2rogA18 GLU 63 HA 0.01 0.08 0.86 -0.75 4.29 4.48 2rogA18 GLU 63 HB2 0.01 -0.02 -0.24 -0.04 2.09 1.80 2rogA18 GLU 63 HB3 0.01 -0.02 0.02 -0.04 1.99 1.95 2rogA18 GLU 63 HG2 0.01 -0.03 -0.04 -0.04 2.34 2.23 2rogA18 GLU 63 HG3 0.01 0.10 0.03 -0.04 2.34 2.43 2rogA18 VAL 64 H 0.01 0.13 0.15 -0.55 8.24 7.97 2rogA18 VAL 64 HA 0.01 0.05 0.63 -0.75 4.13 4.06 2rogA18 VAL 64 HB 0.00 0.02 0.11 -0.04 2.12 2.21 2rogA18 VAL 64 HG13 0.00 0.07 0.05 -0.04 0.97 1.05 2rogA18 VAL 64 HG23 0.00 -0.02 -0.01 -0.04 0.95 0.88 2rogA18 LEU 65 H 0.00 0.09 0.23 -0.55 8.37 8.14 2rogA18 LEU 65 HA 0.00 0.08 0.49 -0.75 4.35 4.17 2rogA18 LEU 65 HB2 0.00 0.21 0.27 -0.04 1.64 2.08 2rogA18 LEU 65 HB3 0.00 -0.03 0.09 -0.04 1.64 1.66 2rogA18 LEU 65 HG 0.00 0.01 0.07 -0.04 1.64 1.68 2rogA18 LEU 65 HD13 0.00 -0.05 0.05 -0.04 0.93 0.88 2rogA18 LEU 65 HD23 0.00 0.03 0.04 -0.04 0.89 0.92 2rogA18 ALA 66 H 0.00 0.12 0.08 -0.55 8.40 8.06 2rogA18 ALA 66 HA 0.00 0.14 0.33 -0.75 4.34 4.06 2rogA18 ALA 66 HB3 0.00 0.02 0.09 -0.04 1.41 1.47