============================================================================= 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 -15.206 -6.289 7.698 -99.200 -91.000 TYR 60 0.840 -8.379 -3.235 -2.070 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rogA12 MET 1 HA -0.00 -0.06 0.21 -0.75 4.52 3.92 2rogA12 MET 1 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.18 2rogA12 MET 1 HB3 -0.00 0.11 0.38 -0.04 2.03 2.48 2rogA12 MET 1 HG2 -0.00 -0.02 0.06 -0.04 2.63 2.63 2rogA12 MET 1 HG3 -0.00 -0.02 0.07 -0.04 2.56 2.57 2rogA12 MET 1 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.08 2rogA12 LEU 2 H -0.00 0.52 0.36 -0.55 8.37 8.70 2rogA12 LEU 2 HA 0.00 0.19 0.94 -0.75 4.35 4.72 2rogA12 LEU 2 HB2 0.00 -0.01 0.06 -0.04 1.64 1.65 2rogA12 LEU 2 HB3 0.00 -0.06 0.12 -0.04 1.64 1.66 2rogA12 LEU 2 HG 0.00 -0.02 -0.01 -0.04 1.64 1.57 2rogA12 LEU 2 HD13 0.00 0.04 0.08 -0.04 0.93 1.01 2rogA12 LEU 2 HD23 0.00 0.04 -0.19 -0.04 0.89 0.70 2rogA12 LYS 3 H 0.00 0.28 0.29 -0.55 8.42 8.44 2rogA12 LYS 3 HA 0.00 0.22 0.84 -0.75 4.32 4.62 2rogA12 LYS 3 HB2 0.00 -0.04 0.04 -0.04 1.87 1.83 2rogA12 LYS 3 HB3 0.00 -0.00 0.05 -0.04 1.79 1.80 2rogA12 LYS 3 HG2 0.00 0.06 0.05 -0.04 1.46 1.53 2rogA12 LYS 3 HG3 0.00 0.02 -0.36 -0.04 1.46 1.08 2rogA12 LYS 3 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 2rogA12 LYS 3 HD3 0.00 -0.05 -0.06 -0.04 1.68 1.53 2rogA12 LYS 3 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.89 2rogA12 LYS 3 HE3 0.00 0.06 -0.10 -0.04 2.99 2.91 2rogA12 LEU 4 H 0.00 0.73 0.38 -0.55 8.37 8.94 2rogA12 LEU 4 HA 0.01 -0.01 0.85 -0.75 4.35 4.44 2rogA12 LEU 4 HB2 0.01 -0.03 -0.10 -0.04 1.64 1.47 2rogA12 LEU 4 HB3 0.00 0.06 -0.04 -0.04 1.64 1.63 2rogA12 LEU 4 HG 0.01 0.06 -0.27 -0.04 1.64 1.40 2rogA12 LEU 4 HD13 0.01 -0.01 -0.25 -0.04 0.93 0.63 2rogA12 LEU 4 HD23 0.01 -0.02 -0.38 -0.04 0.89 0.46 2rogA12 LYS 5 H 0.01 0.77 0.32 -0.55 8.42 8.97 2rogA12 LYS 5 HA 0.01 0.12 0.99 -0.75 4.32 4.69 2rogA12 LYS 5 HB2 0.01 -0.08 0.05 -0.04 1.87 1.81 2rogA12 LYS 5 HB3 0.01 0.02 0.12 -0.04 1.79 1.90 2rogA12 LYS 5 HG2 0.02 0.05 -0.13 -0.04 1.46 1.37 2rogA12 LYS 5 HG3 0.02 0.06 0.06 -0.04 1.46 1.56 2rogA12 LYS 5 HD2 0.01 0.04 -0.03 -0.04 1.69 1.67 2rogA12 LYS 5 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 2rogA12 LYS 5 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.89 2rogA12 LYS 5 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 2rogA12 VAL 6 H 0.03 0.86 0.35 -0.55 8.24 8.93 2rogA12 VAL 6 HA 0.06 0.09 0.73 -0.75 4.13 4.25 2rogA12 VAL 6 HB 0.03 0.08 -0.04 -0.04 2.12 2.14 2rogA12 VAL 6 HG13 0.05 -0.02 -0.25 -0.04 0.97 0.70 2rogA12 VAL 6 HG23 0.01 -0.02 -0.35 -0.04 0.95 0.55 2rogA12 GLU 7 H 0.09 0.49 0.17 -0.55 8.60 8.81 2rogA12 GLU 7 HA 0.06 0.13 0.85 -0.75 4.29 4.58 2rogA12 GLU 7 HB2 0.02 0.09 0.08 -0.04 2.09 2.24 2rogA12 GLU 7 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 2rogA12 GLU 7 HG2 0.03 0.02 -0.34 -0.04 2.34 2.01 2rogA12 GLU 7 HG3 0.01 -0.04 -0.06 -0.04 2.34 2.21 2rogA12 GLY 8 H 0.04 0.31 0.15 -0.55 8.43 8.38 2rogA12 GLY 8 HA2 -0.31 0.15 0.66 -0.51 4.01 4.00 2rogA12 GLY 8 HA3 -0.19 0.01 0.26 -0.51 4.01 3.58 2rogA12 MET 9 H -0.28 0.13 0.13 -0.55 8.47 7.91 2rogA12 MET 9 HA -0.07 0.09 0.40 -0.75 4.52 4.18 2rogA12 MET 9 HB2 -0.13 0.02 0.14 -0.04 2.15 2.14 2rogA12 MET 9 HB3 -0.08 -0.03 0.08 -0.04 2.03 1.96 2rogA12 MET 9 HG2 -0.05 -0.01 -0.00 -0.04 2.63 2.53 2rogA12 MET 9 HG3 -0.04 0.01 -0.06 -0.04 2.56 2.43 2rogA12 MET 9 HE3 -0.06 0.00 0.01 -0.04 2.10 2.01 2rogA12 THR 10 H -0.01 0.22 -0.03 -0.55 8.28 7.91 2rogA12 THR 10 HA 0.01 0.13 0.31 -0.75 4.39 4.09 2rogA12 THR 10 HB -0.01 0.21 0.01 -0.04 4.32 4.49 2rogA12 THR 10 HG23 -0.01 0.01 -0.20 -0.04 1.22 0.99 2rogA12 CYS 11 H 0.02 0.16 0.13 -0.55 8.50 8.26 2rogA12 CYS 11 HA 0.06 0.07 0.63 -0.75 4.58 4.58 2rogA12 CYS 11 HB2 0.03 0.08 0.09 -0.04 2.97 3.13 2rogA12 CYS 11 HB3 0.03 0.01 0.08 -0.04 2.97 3.04 2rogA12 ASN 12 H 0.07 0.22 0.24 -0.55 8.53 8.51 2rogA12 ASN 12 HA -0.02 0.20 0.62 -0.75 4.76 4.81 2rogA12 ASN 12 HB2 0.03 0.18 -0.27 -0.04 2.88 2.78 2rogA12 ASN 12 HB3 0.10 -0.05 -0.02 -0.04 2.79 2.77 2rogA12 ASN 12 HD21 -0.11 0.14 0.09 -0.04 7.03 7.11 2rogA12 ASN 12 HD22 -0.25 0.03 0.08 -0.04 7.74 7.57 2rogA12 HIS 13 H -0.11 0.26 0.16 -0.55 8.41 8.17 2rogA12 HIS 13 HA 0.01 0.11 0.43 -0.75 4.63 4.42 2rogA12 HIS 13 HB2 0.01 0.02 0.10 -0.04 3.26 3.36 2rogA12 HIS 13 HB3 0.00 0.05 0.11 -0.04 3.20 3.32 2rogA12 HIS 13 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.89 2rogA12 HIS 13 HE1 0.01 0.04 0.02 -0.04 7.75 7.78 2rogA12 CYS 14 H 0.08 0.07 -0.36 -0.55 8.50 7.75 2rogA12 CYS 14 HA 0.02 0.06 0.28 -0.75 4.58 4.19 2rogA12 CYS 14 HB2 0.11 -0.02 0.03 -0.04 2.97 3.06 2rogA12 CYS 14 HB3 0.00 0.07 -0.11 -0.04 2.97 2.89 2rogA12 VAL 15 H 0.02 0.44 -0.39 -0.55 8.24 7.75 2rogA12 VAL 15 HA -0.12 0.06 0.36 -0.75 4.13 3.67 2rogA12 VAL 15 HB 0.01 0.05 0.12 -0.04 2.12 2.26 2rogA12 VAL 15 HG13 -0.02 -0.00 -0.11 -0.04 0.97 0.80 2rogA12 VAL 15 HG23 0.02 -0.01 0.08 -0.04 0.95 1.00 2rogA12 MET 16 H -0.00 0.37 -0.08 -0.55 8.47 8.21 2rogA12 MET 16 HA -0.02 0.06 0.46 -0.75 4.52 4.26 2rogA12 MET 16 HB2 -0.01 -0.02 0.14 -0.04 2.15 2.22 2rogA12 MET 16 HB3 -0.01 0.08 0.14 -0.04 2.03 2.20 2rogA12 MET 16 HG2 -0.02 -0.00 0.06 -0.04 2.63 2.63 2rogA12 MET 16 HG3 -0.02 0.01 0.02 -0.04 2.56 2.53 2rogA12 MET 16 HE3 -0.01 0.00 -0.12 -0.04 2.10 1.93 2rogA12 ALA 17 H -0.02 0.15 -0.19 -0.55 8.40 7.80 2rogA12 ALA 17 HA -0.02 0.04 0.34 -0.75 4.34 3.94 2rogA12 ALA 17 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 2rogA12 VAL 18 H -0.12 0.70 -0.05 -0.55 8.24 8.21 2rogA12 VAL 18 HA -0.08 0.06 0.39 -0.75 4.13 3.74 2rogA12 VAL 18 HB -0.31 0.00 0.03 -0.04 2.12 1.81 2rogA12 VAL 18 HG13 -0.24 0.02 -0.02 -0.04 0.97 0.68 2rogA12 VAL 18 HG23 -0.13 0.00 -0.06 -0.04 0.95 0.71 2rogA12 THR 19 H -0.07 0.47 -0.27 -0.55 8.28 7.87 2rogA12 THR 19 HA -0.04 -0.04 0.25 -0.75 4.39 3.81 2rogA12 THR 19 HB -0.03 0.11 0.23 -0.04 4.32 4.59 2rogA12 THR 19 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.12 2rogA12 LYS 20 H -0.03 0.60 -0.02 -0.55 8.42 8.42 2rogA12 LYS 20 HA -0.02 0.03 0.40 -0.75 4.32 3.98 2rogA12 LYS 20 HB2 -0.01 -0.02 0.04 -0.04 1.87 1.83 2rogA12 LYS 20 HB3 -0.01 -0.04 0.08 -0.04 1.79 1.78 2rogA12 LYS 20 HG2 -0.02 0.10 0.14 -0.04 1.46 1.64 2rogA12 LYS 20 HG3 -0.02 0.09 -0.06 -0.04 1.46 1.43 2rogA12 LYS 20 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 2rogA12 LYS 20 HD3 -0.01 -0.06 -0.04 -0.04 1.68 1.52 2rogA12 LYS 20 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.86 2rogA12 LYS 20 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 2rogA12 ALA 21 H -0.03 0.43 -0.35 -0.55 8.40 7.90 2rogA12 ALA 21 HA -0.01 0.02 0.40 -0.75 4.34 3.99 2rogA12 ALA 21 HB3 -0.02 0.01 0.06 -0.04 1.41 1.41 2rogA12 LEU 22 H -0.03 0.73 -0.09 -0.55 8.37 8.44 2rogA12 LEU 22 HA -0.01 -0.02 0.32 -0.75 4.35 3.88 2rogA12 LEU 22 HB2 -0.02 0.19 0.09 -0.04 1.64 1.86 2rogA12 LEU 22 HB3 -0.01 -0.09 -0.09 -0.04 1.64 1.40 2rogA12 LEU 22 HG -0.04 0.14 -0.07 -0.04 1.64 1.64 2rogA12 LEU 22 HD13 -0.03 -0.03 -0.23 -0.04 0.93 0.59 2rogA12 LEU 22 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68 2rogA12 LYS 23 H -0.02 0.45 -0.28 -0.55 8.42 8.02 2rogA12 LYS 23 HA -0.01 -0.09 0.17 -0.75 4.32 3.64 2rogA12 LYS 23 HB2 -0.01 0.15 0.08 -0.04 1.87 2.05 2rogA12 LYS 23 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.79 2rogA12 LYS 23 HG2 -0.01 -0.14 -0.10 -0.04 1.46 1.17 2rogA12 LYS 23 HG3 -0.01 0.17 0.02 -0.04 1.46 1.60 2rogA12 LYS 23 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.66 2rogA12 LYS 23 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 2rogA12 LYS 23 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 2rogA12 LYS 23 HE3 -0.01 0.17 -0.06 -0.04 2.99 3.05 2rogA12 LYS 24 H -0.01 0.46 -0.77 -0.55 8.42 7.54 2rogA12 LYS 24 HA -0.00 0.00 0.32 -0.75 4.32 3.89 2rogA12 LYS 24 HB2 -0.00 -0.11 0.04 -0.04 1.87 1.76 2rogA12 LYS 24 HB3 -0.01 0.08 0.13 -0.04 1.79 1.95 2rogA12 LYS 24 HG2 -0.01 0.17 0.09 -0.04 1.46 1.68 2rogA12 LYS 24 HG3 -0.00 -0.12 -0.15 -0.04 1.46 1.14 2rogA12 LYS 24 HD2 -0.00 -0.10 -0.03 -0.04 1.69 1.52 2rogA12 LYS 24 HD3 -0.00 0.00 0.03 -0.04 1.68 1.66 2rogA12 LYS 24 HE2 -0.00 -0.09 -0.02 -0.04 2.99 2.84 2rogA12 LYS 24 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.88 2rogA12 VAL 25 H -0.00 0.28 -0.18 -0.55 8.24 7.78 2rogA12 VAL 25 HA -0.00 0.06 0.37 -0.75 4.13 3.80 2rogA12 VAL 25 HB -0.00 -0.05 0.07 -0.04 2.12 2.10 2rogA12 VAL 25 HG13 -0.00 -0.08 -0.09 -0.04 0.97 0.76 2rogA12 VAL 25 HG23 -0.00 0.05 0.03 -0.04 0.95 0.98 2rogA12 PRO 26 HA -0.00 0.18 0.40 -0.51 4.44 4.51 2rogA12 PRO 26 HB2 -0.00 0.01 0.05 -0.04 2.28 2.29 2rogA12 PRO 26 HB3 -0.00 0.08 0.15 -0.04 2.02 2.21 2rogA12 PRO 26 HG2 -0.00 -0.04 0.08 -0.04 2.03 2.02 2rogA12 PRO 26 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 2rogA12 PRO 26 HD2 -0.00 -0.01 0.24 -0.04 3.68 3.86 2rogA12 PRO 26 HD3 -0.00 0.30 0.27 -0.04 3.65 4.19 2rogA12 GLY 27 H -0.00 0.06 -0.27 -0.55 8.43 7.67 2rogA12 GLY 27 HA2 -0.00 0.19 0.54 -0.51 4.01 4.23 2rogA12 GLY 27 HA3 -0.00 -0.03 0.23 -0.51 4.01 3.70 2rogA12 VAL 28 H -0.00 0.32 -0.40 -0.55 8.24 7.60 2rogA12 VAL 28 HA -0.00 0.10 1.02 -0.75 4.13 4.49 2rogA12 VAL 28 HB -0.00 0.07 0.08 -0.04 2.12 2.23 2rogA12 VAL 28 HG13 -0.00 -0.03 -0.22 -0.04 0.97 0.67 2rogA12 VAL 28 HG23 -0.00 -0.07 -0.18 -0.04 0.95 0.66 2rogA12 GLU 29 H -0.00 0.26 0.07 -0.55 8.60 8.38 2rogA12 GLU 29 HA -0.00 0.13 0.31 -0.75 4.29 3.96 2rogA12 GLU 29 HB2 -0.00 0.11 0.05 -0.04 2.09 2.21 2rogA12 GLU 29 HB3 -0.00 -0.04 0.18 -0.04 1.99 2.08 2rogA12 GLU 29 HG2 -0.00 0.09 0.04 -0.04 2.34 2.43 2rogA12 GLU 29 HG3 -0.00 -0.09 -0.35 -0.04 2.34 1.86 2rogA12 LYS 30 H -0.00 0.15 -0.75 -0.55 8.42 7.27 2rogA12 LYS 30 HA -0.01 0.12 0.85 -0.75 4.32 4.53 2rogA12 LYS 30 HB2 -0.00 0.06 -0.19 -0.04 1.87 1.69 2rogA12 LYS 30 HB3 -0.00 0.04 0.18 -0.04 1.79 1.97 2rogA12 LYS 30 HG2 -0.00 0.03 0.00 -0.04 1.46 1.45 2rogA12 LYS 30 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.37 2rogA12 LYS 30 HD2 -0.00 -0.03 -0.10 -0.04 1.69 1.51 2rogA12 LYS 30 HD3 -0.00 -0.06 -0.26 -0.04 1.68 1.32 2rogA12 LYS 30 HE2 -0.00 -0.06 -0.25 -0.04 2.99 2.63 2rogA12 LYS 30 HE3 -0.01 0.04 -0.14 -0.04 2.99 2.84 2rogA12 VAL 31 H -0.01 0.33 0.10 -0.55 8.24 8.12 2rogA12 VAL 31 HA -0.01 0.27 0.78 -0.75 4.13 4.42 2rogA12 VAL 31 HB -0.01 0.00 -0.11 -0.04 2.12 1.95 2rogA12 VAL 31 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 2rogA12 VAL 31 HG23 -0.01 0.03 -0.45 -0.04 0.95 0.48 2rogA12 GLU 32 H -0.01 0.68 0.28 -0.55 8.60 9.00 2rogA12 GLU 32 HA -0.01 0.09 0.63 -0.75 4.29 4.25 2rogA12 GLU 32 HB2 -0.01 0.08 -0.02 -0.04 2.09 2.11 2rogA12 GLU 32 HB3 -0.01 -0.03 0.00 -0.04 1.99 1.92 2rogA12 GLU 32 HG2 -0.01 -0.04 -0.32 -0.04 2.34 1.93 2rogA12 GLU 32 HG3 -0.01 -0.02 0.12 -0.04 2.34 2.39 2rogA12 VAL 33 H -0.01 0.23 0.17 -0.55 8.24 8.08 2rogA12 VAL 33 HA -0.01 0.29 0.98 -0.75 4.13 4.64 2rogA12 VAL 33 HB -0.02 0.03 -0.14 -0.04 2.12 1.95 2rogA12 VAL 33 HG13 -0.04 -0.02 -0.06 -0.04 0.97 0.80 2rogA12 VAL 33 HG23 -0.02 0.02 -0.27 -0.04 0.95 0.65 2rogA12 SER 34 H 0.00 0.75 0.23 -0.55 8.46 8.90 2rogA12 SER 34 HA 0.00 0.15 0.88 -0.75 4.49 4.76 2rogA12 SER 34 HB2 0.01 -0.12 0.23 -0.04 3.95 4.02 2rogA12 SER 34 HB3 0.00 -0.10 0.12 -0.04 3.93 3.91 2rogA12 LEU 35 H 0.01 0.23 0.09 -0.55 8.37 8.15 2rogA12 LEU 35 HA 0.02 0.14 0.40 -0.75 4.35 4.15 2rogA12 LEU 35 HB2 0.03 0.01 0.07 -0.04 1.64 1.71 2rogA12 LEU 35 HB3 0.01 0.01 0.08 -0.04 1.64 1.71 2rogA12 LEU 35 HG 0.01 -0.12 0.10 -0.04 1.64 1.59 2rogA12 LEU 35 HD13 0.02 0.03 -0.17 -0.04 0.93 0.76 2rogA12 LEU 35 HD23 0.02 0.02 0.02 -0.04 0.89 0.90 2rogA12 GLU 36 H 0.01 -0.02 -0.16 -0.55 8.60 7.89 2rogA12 GLU 36 HA 0.01 0.13 0.41 -0.75 4.29 4.08 2rogA12 GLU 36 HB2 0.01 -0.12 0.13 -0.04 2.09 2.07 2rogA12 GLU 36 HB3 0.01 0.09 0.02 -0.04 1.99 2.07 2rogA12 GLU 36 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 2rogA12 GLU 36 HG3 0.01 -0.10 0.04 -0.04 2.34 2.25 2rogA12 LYS 37 H 0.01 -0.05 -0.07 -0.55 8.42 7.75 2rogA12 LYS 37 HA 0.01 0.17 0.50 -0.75 4.32 4.25 2rogA12 LYS 37 HB2 0.01 -0.09 0.09 -0.04 1.87 1.84 2rogA12 LYS 37 HB3 0.01 0.06 0.07 -0.04 1.79 1.88 2rogA12 LYS 37 HG2 0.01 0.07 -0.02 -0.04 1.46 1.48 2rogA12 LYS 37 HG3 0.01 -0.09 0.02 -0.04 1.46 1.35 2rogA12 LYS 37 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2rogA12 LYS 37 HD3 0.00 0.04 0.00 -0.04 1.68 1.68 2rogA12 LYS 37 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 2rogA12 LYS 37 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 2rogA12 GLY 38 H 0.02 0.34 -0.18 -0.55 8.43 8.07 2rogA12 GLY 38 HA2 0.03 0.02 0.33 -0.51 4.01 3.88 2rogA12 GLY 38 HA3 0.03 0.15 0.53 -0.51 4.01 4.21 2rogA12 GLU 39 H 0.01 -0.07 -0.15 -0.55 8.60 7.85 2rogA12 GLU 39 HA 0.01 0.20 0.95 -0.75 4.29 4.70 2rogA12 GLU 39 HB2 0.01 0.04 0.06 -0.04 2.09 2.16 2rogA12 GLU 39 HB3 0.01 0.05 -0.01 -0.04 1.99 2.00 2rogA12 GLU 39 HG2 0.01 -0.14 0.02 -0.04 2.34 2.18 2rogA12 GLU 39 HG3 0.00 -0.01 -0.28 -0.04 2.34 2.01 2rogA12 ALA 40 H 0.00 0.65 0.31 -0.55 8.40 8.81 2rogA12 ALA 40 HA -0.00 0.19 1.06 -0.75 4.34 4.83 2rogA12 ALA 40 HB3 -0.00 -0.01 -0.13 -0.04 1.41 1.23 2rogA12 LEU 41 H -0.00 0.42 0.28 -0.55 8.37 8.52 2rogA12 LEU 41 HA -0.00 0.15 0.92 -0.75 4.35 4.67 2rogA12 LEU 41 HB2 -0.00 -0.06 0.09 -0.04 1.64 1.63 2rogA12 LEU 41 HB3 -0.00 0.10 0.01 -0.04 1.64 1.71 2rogA12 LEU 41 HG 0.00 0.01 -0.02 -0.04 1.64 1.60 2rogA12 LEU 41 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.76 2rogA12 LEU 41 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 2rogA12 VAL 42 H -0.00 0.73 0.33 -0.55 8.24 8.75 2rogA12 VAL 42 HA -0.00 0.23 0.93 -0.75 4.13 4.53 2rogA12 VAL 42 HB -0.00 -0.03 -0.24 -0.04 2.12 1.81 2rogA12 VAL 42 HG13 -0.00 -0.01 -0.19 -0.04 0.97 0.74 2rogA12 VAL 42 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.76 2rogA12 GLU 43 H -0.00 0.69 0.20 -0.55 8.60 8.94 2rogA12 GLU 43 HA -0.00 0.07 0.92 -0.75 4.29 4.53 2rogA12 GLU 43 HB2 -0.00 0.01 -0.07 -0.04 2.09 1.99 2rogA12 GLU 43 HB3 -0.00 0.02 0.13 -0.04 1.99 2.10 2rogA12 GLU 43 HG2 -0.00 0.04 -0.04 -0.04 2.34 2.30 2rogA12 GLU 43 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 2rogA12 GLY 44 H -0.00 0.34 0.21 -0.55 8.43 8.43 2rogA12 GLY 44 HA2 -0.00 0.13 0.43 -0.51 4.01 4.06 2rogA12 GLY 44 HA3 -0.00 0.00 0.60 -0.51 4.01 4.10 2rogA12 THR 45 H -0.00 0.33 0.15 -0.55 8.28 8.21 2rogA12 THR 45 HA -0.00 0.19 0.57 -0.75 4.39 4.39 2rogA12 THR 45 HB 0.00 -0.02 0.14 -0.04 4.32 4.40 2rogA12 THR 45 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.17 2rogA12 ALA 46 H -0.00 0.06 -0.29 -0.55 8.40 7.62 2rogA12 ALA 46 HA 0.00 -0.02 0.37 -0.75 4.34 3.94 2rogA12 ALA 46 HB3 -0.00 0.00 -0.04 -0.04 1.41 1.34 2rogA12 ASP 47 H 0.00 0.04 0.17 -0.55 8.40 8.07 2rogA12 ASP 47 HA 0.00 0.23 0.48 -0.75 4.63 4.59 2rogA12 ASP 47 HB2 0.00 -0.11 0.11 -0.04 2.71 2.68 2rogA12 ASP 47 HB3 0.00 -0.05 0.07 -0.04 2.70 2.68 2rogA12 PRO 48 HA 0.00 0.12 0.35 -0.51 4.44 4.41 2rogA12 PRO 48 HB2 0.00 0.04 0.06 -0.04 2.28 2.34 2rogA12 PRO 48 HB3 0.00 0.12 0.14 -0.04 2.02 2.24 2rogA12 PRO 48 HG2 0.00 -0.07 0.17 -0.04 2.03 2.09 2rogA12 PRO 48 HG3 0.00 0.14 0.12 -0.04 2.03 2.25 2rogA12 PRO 48 HD2 0.00 0.08 0.26 -0.04 3.68 3.98 2rogA12 PRO 48 HD3 0.00 0.27 0.22 -0.04 3.65 4.11 2rogA12 LYS 49 H 0.00 0.19 -0.03 -0.55 8.42 8.03 2rogA12 LYS 49 HA 0.01 0.08 0.33 -0.75 4.32 3.99 2rogA12 LYS 49 HB2 0.00 0.06 0.02 -0.04 1.87 1.91 2rogA12 LYS 49 HB3 0.00 0.05 0.10 -0.04 1.79 1.89 2rogA12 LYS 49 HG2 0.00 0.07 0.02 -0.04 1.46 1.51 2rogA12 LYS 49 HG3 0.00 -0.09 0.04 -0.04 1.46 1.38 2rogA12 LYS 49 HD2 0.00 0.04 -0.03 -0.04 1.69 1.67 2rogA12 LYS 49 HD3 0.00 -0.07 -0.11 -0.04 1.68 1.46 2rogA12 LYS 49 HE2 0.00 0.02 -0.10 -0.04 2.99 2.87 2rogA12 LYS 49 HE3 0.00 -0.00 -0.18 -0.04 2.99 2.77 2rogA12 ALA 50 H 0.00 0.04 -0.50 -0.55 8.40 7.40 2rogA12 ALA 50 HA 0.00 0.08 0.39 -0.75 4.34 4.06 2rogA12 ALA 50 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 2rogA12 LEU 51 H 0.00 0.52 -0.11 -0.55 8.37 8.24 2rogA12 LEU 51 HA 0.00 0.04 0.28 -0.75 4.35 3.92 2rogA12 LEU 51 HB2 0.00 0.07 0.09 -0.04 1.64 1.76 2rogA12 LEU 51 HB3 0.00 -0.02 -0.12 -0.04 1.64 1.47 2rogA12 LEU 51 HG 0.00 0.06 -0.14 -0.04 1.64 1.53 2rogA12 LEU 51 HD13 0.00 -0.01 -0.19 -0.04 0.93 0.70 2rogA12 LEU 51 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.73 2rogA12 VAL 52 H 0.01 0.57 -0.12 -0.55 8.24 8.14 2rogA12 VAL 52 HA 0.01 -0.01 0.29 -0.75 4.13 3.67 2rogA12 VAL 52 HB 0.01 0.04 0.11 -0.04 2.12 2.24 2rogA12 VAL 52 HG13 0.01 0.05 -0.04 -0.04 0.97 0.95 2rogA12 VAL 52 HG23 0.01 0.00 -0.07 -0.04 0.95 0.85 2rogA12 GLN 53 H 0.01 0.56 -0.06 -0.55 8.47 8.43 2rogA12 GLN 53 HA 0.01 0.01 0.42 -0.75 4.36 4.05 2rogA12 GLN 53 HB2 0.01 -0.01 0.12 -0.04 2.15 2.23 2rogA12 GLN 53 HB3 0.01 0.08 0.12 -0.04 2.02 2.18 2rogA12 GLN 53 HG2 0.01 -0.02 -0.01 -0.04 2.40 2.34 2rogA12 GLN 53 HG3 0.01 0.01 -0.12 -0.04 2.39 2.25 2rogA12 GLN 53 HE21 0.01 -0.00 0.02 -0.04 6.97 6.95 2rogA12 GLN 53 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2rogA12 ALA 54 H 0.01 0.60 -0.24 -0.55 8.40 8.22 2rogA12 ALA 54 HA 0.01 -0.01 0.38 -0.75 4.34 3.97 2rogA12 ALA 54 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 2rogA12 VAL 55 H 0.02 0.53 -0.21 -0.55 8.24 8.02 2rogA12 VAL 55 HA 0.01 0.06 0.60 -0.75 4.13 4.05 2rogA12 VAL 55 HB 0.03 0.08 0.07 -0.04 2.12 2.26 2rogA12 VAL 55 HG13 0.05 -0.02 -0.18 -0.04 0.97 0.78 2rogA12 VAL 55 HG23 -0.00 0.03 -0.09 -0.04 0.95 0.85 2rogA12 GLU 56 H 0.03 0.53 -0.01 -0.55 8.60 8.60 2rogA12 GLU 56 HA 0.05 0.27 0.45 -0.75 4.29 4.30 2rogA12 GLU 56 HB2 0.02 0.04 0.15 -0.04 2.09 2.27 2rogA12 GLU 56 HB3 0.02 0.04 0.18 -0.04 1.99 2.19 2rogA12 GLU 56 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.26 2rogA12 GLU 56 HG3 0.02 0.03 0.09 -0.04 2.34 2.44 2rogA12 GLU 57 H 0.03 0.50 -0.40 -0.55 8.60 8.18 2rogA12 GLU 57 HA 0.02 -0.00 0.34 -0.75 4.29 3.89 2rogA12 GLU 57 HB2 0.02 0.26 0.09 -0.04 2.09 2.42 2rogA12 GLU 57 HB3 0.02 -0.07 0.08 -0.04 1.99 1.97 2rogA12 GLU 57 HG2 0.01 0.08 0.01 -0.04 2.34 2.41 2rogA12 GLU 57 HG3 0.01 -0.06 -0.03 -0.04 2.34 2.22 2rogA12 GLU 58 H 0.06 0.42 -0.62 -0.55 8.60 7.91 2rogA12 GLU 58 HA 0.05 0.12 0.74 -0.75 4.29 4.45 2rogA12 GLU 58 HB2 0.09 0.09 0.08 -0.04 2.09 2.30 2rogA12 GLU 58 HB3 0.08 -0.10 0.12 -0.04 1.99 2.04 2rogA12 GLU 58 HG2 0.02 -0.01 -0.08 -0.04 2.34 2.22 2rogA12 GLU 58 HG3 0.02 0.10 -0.13 -0.04 2.34 2.29 2rogA12 GLY 59 H 0.06 0.52 -0.10 -0.55 8.43 8.37 2rogA12 GLY 59 HA2 0.02 0.06 0.35 -0.51 4.01 3.93 2rogA12 GLY 59 HA3 0.03 0.04 0.57 -0.51 4.01 4.13 2rogA12 TYR 60 H 0.24 0.13 -0.26 -0.55 8.29 7.84 2rogA12 TYR 60 HA -0.00 0.08 0.68 -0.75 4.56 4.57 2rogA12 TYR 60 HB2 0.00 0.05 -0.02 -0.04 3.06 3.05 2rogA12 TYR 60 HB3 0.00 -0.01 -0.10 -0.04 2.98 2.83 2rogA12 TYR 60 HD2 0.00 0.11 -0.23 -0.04 7.15 6.99 2rogA12 TYR 60 HE2 0.00 -0.00 -0.09 -0.04 6.85 6.72 2rogA12 LYS 61 H 0.07 0.64 0.26 -0.55 8.42 8.83 2rogA12 LYS 61 HA 0.04 0.14 0.82 -0.75 4.32 4.56 2rogA12 LYS 61 HB2 0.00 0.01 0.15 -0.04 1.87 2.00 2rogA12 LYS 61 HB3 0.01 -0.00 -0.01 -0.04 1.79 1.75 2rogA12 LYS 61 HG2 -0.00 0.02 -0.08 -0.04 1.46 1.36 2rogA12 LYS 61 HG3 -0.02 0.06 -0.24 -0.04 1.46 1.22 2rogA12 LYS 61 HD2 -0.03 0.00 -0.05 -0.04 1.69 1.58 2rogA12 LYS 61 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.52 2rogA12 LYS 61 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2rogA12 LYS 61 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.90 2rogA12 ALA 62 H 0.05 0.24 0.11 -0.55 8.40 8.24 2rogA12 ALA 62 HA 0.04 0.34 0.91 -0.75 4.34 4.88 2rogA12 ALA 62 HB3 0.03 -0.01 -0.03 -0.04 1.41 1.37 2rogA12 GLU 63 H 0.02 0.63 0.24 -0.55 8.60 8.94 2rogA12 GLU 63 HA 0.01 0.03 0.65 -0.75 4.29 4.23 2rogA12 GLU 63 HB2 0.01 0.05 -0.27 -0.04 2.09 1.84 2rogA12 GLU 63 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 2rogA12 GLU 63 HG2 0.01 0.13 -0.00 -0.04 2.34 2.43 2rogA12 GLU 63 HG3 0.01 -0.02 0.10 -0.04 2.34 2.39 2rogA12 VAL 64 H 0.01 0.09 0.12 -0.55 8.24 7.91 2rogA12 VAL 64 HA 0.01 -0.00 0.71 -0.75 4.13 4.09 2rogA12 VAL 64 HB 0.00 0.16 0.18 -0.04 2.12 2.41 2rogA12 VAL 64 HG13 0.00 -0.01 0.06 -0.04 0.97 0.99 2rogA12 VAL 64 HG23 0.00 -0.00 0.02 -0.04 0.95 0.93 2rogA12 LEU 65 H 0.00 0.52 0.42 -0.55 8.37 8.77 2rogA12 LEU 65 HA 0.01 -0.04 0.38 -0.75 4.35 3.94 2rogA12 LEU 65 HB2 0.00 -0.05 -0.07 -0.04 1.64 1.49 2rogA12 LEU 65 HB3 0.00 0.05 0.21 -0.04 1.64 1.86 2rogA12 LEU 65 HG 0.00 -0.00 -0.02 -0.04 1.64 1.57 2rogA12 LEU 65 HD13 0.00 0.00 -0.20 -0.04 0.93 0.70 2rogA12 LEU 65 HD23 0.00 -0.04 -0.01 -0.04 0.89 0.80 2rogA12 ALA 66 H 0.00 0.06 0.09 -0.55 8.40 8.01 2rogA12 ALA 66 HA 0.00 0.21 0.62 -0.75 4.34 4.41 2rogA12 ALA 66 HB3 0.00 0.02 0.02 -0.04 1.41 1.42