============================================================================= 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 -11.977 -6.323 7.088 -99.200 -91.000 TYR 60 0.840 -7.144 -6.207 -2.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rogA16 MET 1 HA -0.00 -0.07 0.21 -0.75 4.52 3.90 2rogA16 MET 1 HB2 -0.00 -0.02 0.17 -0.04 2.15 2.25 2rogA16 MET 1 HB3 -0.00 -0.04 0.12 -0.04 2.03 2.06 2rogA16 MET 1 HG2 -0.00 -0.01 0.07 -0.04 2.63 2.66 2rogA16 MET 1 HG3 -0.00 0.01 0.05 -0.04 2.56 2.58 2rogA16 MET 1 HE3 -0.00 -0.01 0.03 -0.04 2.10 2.08 2rogA16 LEU 2 H -0.00 0.53 0.34 -0.55 8.37 8.70 2rogA16 LEU 2 HA -0.00 0.35 0.85 -0.75 4.35 4.79 2rogA16 LEU 2 HB2 -0.00 -0.09 -0.04 -0.04 1.64 1.47 2rogA16 LEU 2 HB3 -0.00 -0.17 0.10 -0.04 1.64 1.53 2rogA16 LEU 2 HG -0.00 0.09 -0.32 -0.04 1.64 1.37 2rogA16 LEU 2 HD13 -0.00 -0.04 -0.05 -0.04 0.93 0.80 2rogA16 LEU 2 HD23 -0.00 0.01 0.04 -0.04 0.89 0.90 2rogA16 LYS 3 H -0.00 0.45 0.10 -0.55 8.42 8.42 2rogA16 LYS 3 HA -0.00 0.19 1.06 -0.75 4.32 4.82 2rogA16 LYS 3 HB2 -0.00 -0.00 0.00 -0.04 1.87 1.83 2rogA16 LYS 3 HB3 -0.00 0.19 0.15 -0.04 1.79 2.10 2rogA16 LYS 3 HG2 -0.00 -0.06 -0.06 -0.04 1.46 1.30 2rogA16 LYS 3 HG3 -0.00 0.10 0.13 -0.04 1.46 1.64 2rogA16 LYS 3 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 2rogA16 LYS 3 HD3 -0.00 -0.07 -0.03 -0.04 1.68 1.54 2rogA16 LYS 3 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.87 2rogA16 LYS 3 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 2rogA16 LEU 4 H -0.01 0.70 0.27 -0.55 8.37 8.79 2rogA16 LEU 4 HA -0.00 0.10 0.88 -0.75 4.35 4.57 2rogA16 LEU 4 HB2 -0.00 -0.05 -0.30 -0.04 1.64 1.25 2rogA16 LEU 4 HB3 -0.01 -0.00 -0.17 -0.04 1.64 1.42 2rogA16 LEU 4 HG -0.00 0.11 -0.04 -0.04 1.64 1.67 2rogA16 LEU 4 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2rogA16 LEU 4 HD23 -0.00 -0.02 -0.19 -0.04 0.89 0.64 2rogA16 LYS 5 H -0.00 0.63 0.35 -0.55 8.42 8.85 2rogA16 LYS 5 HA -0.01 0.18 1.04 -0.75 4.32 4.78 2rogA16 LYS 5 HB2 0.00 -0.08 0.07 -0.04 1.87 1.82 2rogA16 LYS 5 HB3 -0.00 0.06 -0.06 -0.04 1.79 1.75 2rogA16 LYS 5 HG2 -0.00 -0.02 -0.11 -0.04 1.46 1.29 2rogA16 LYS 5 HG3 -0.00 -0.05 -0.37 -0.04 1.46 1.00 2rogA16 LYS 5 HD2 -0.00 0.01 -0.14 -0.04 1.69 1.52 2rogA16 LYS 5 HD3 0.00 -0.01 -0.16 -0.04 1.68 1.46 2rogA16 LYS 5 HE2 0.00 0.01 -0.15 -0.04 2.99 2.81 2rogA16 LYS 5 HE3 -0.00 -0.03 -0.16 -0.04 2.99 2.76 2rogA16 VAL 6 H -0.02 0.72 0.27 -0.55 8.24 8.66 2rogA16 VAL 6 HA -0.00 0.24 0.92 -0.75 4.13 4.54 2rogA16 VAL 6 HB -0.04 -0.03 -0.02 -0.04 2.12 1.99 2rogA16 VAL 6 HG13 -0.07 0.01 -0.12 -0.04 0.97 0.74 2rogA16 VAL 6 HG23 -0.01 -0.03 -0.27 -0.04 0.95 0.60 2rogA16 GLU 7 H 0.01 0.75 0.33 -0.55 8.60 9.15 2rogA16 GLU 7 HA -0.02 0.10 0.76 -0.75 4.29 4.36 2rogA16 GLU 7 HB2 0.02 0.01 -0.07 -0.04 2.09 2.01 2rogA16 GLU 7 HB3 0.02 -0.02 0.00 -0.04 1.99 1.95 2rogA16 GLU 7 HG2 -0.01 0.03 0.02 -0.04 2.34 2.35 2rogA16 GLU 7 HG3 -0.00 -0.02 -0.54 -0.04 2.34 1.73 2rogA16 GLY 8 H 0.02 0.11 0.06 -0.55 8.43 8.07 2rogA16 GLY 8 HA2 0.24 0.21 0.83 -0.51 4.01 4.78 2rogA16 GLY 8 HA3 0.16 -0.04 0.39 -0.51 4.01 4.02 2rogA16 MET 9 H 0.08 -0.02 0.24 -0.55 8.47 8.22 2rogA16 MET 9 HA 0.05 0.24 0.88 -0.75 4.52 4.94 2rogA16 MET 9 HB2 0.07 -0.05 0.03 -0.04 2.15 2.16 2rogA16 MET 9 HB3 0.04 0.02 0.11 -0.04 2.03 2.16 2rogA16 MET 9 HG2 0.05 0.11 -0.10 -0.04 2.63 2.65 2rogA16 MET 9 HG3 0.11 -0.07 -0.27 -0.04 2.56 2.29 2rogA16 MET 9 HE3 0.02 -0.00 0.01 -0.04 2.10 2.09 2rogA16 THR 10 H 0.03 0.03 0.25 -0.55 8.28 8.05 2rogA16 THR 10 HA 0.02 0.23 0.63 -0.75 4.39 4.52 2rogA16 THR 10 HB 0.03 -0.21 0.21 -0.04 4.32 4.31 2rogA16 THR 10 HG23 0.03 0.05 -0.11 -0.04 1.22 1.16 2rogA16 CYS 11 H 0.01 0.05 0.22 -0.55 8.50 8.23 2rogA16 CYS 11 HA -0.01 0.19 0.84 -0.75 4.58 4.85 2rogA16 CYS 11 HB2 -0.00 0.23 0.11 -0.04 2.97 3.27 2rogA16 CYS 11 HB3 -0.00 0.01 -0.06 -0.04 2.97 2.88 2rogA16 ASN 12 H 0.02 -0.10 0.17 -0.55 8.53 8.08 2rogA16 ASN 12 HA 0.02 0.20 0.44 -0.75 4.76 4.67 2rogA16 ASN 12 HB2 0.04 -0.12 0.24 -0.04 2.88 3.00 2rogA16 ASN 12 HB3 0.04 0.11 0.08 -0.04 2.79 2.98 2rogA16 ASN 12 HD21 0.01 0.00 0.09 -0.04 7.03 7.09 2rogA16 ASN 12 HD22 0.01 0.07 0.05 -0.04 7.74 7.83 2rogA16 HIS 13 H 0.12 0.11 0.08 -0.55 8.41 8.18 2rogA16 HIS 13 HA -0.01 0.18 0.47 -0.75 4.63 4.52 2rogA16 HIS 13 HB2 -0.00 0.03 0.09 -0.04 3.26 3.34 2rogA16 HIS 13 HB3 0.00 0.01 0.01 -0.04 3.20 3.18 2rogA16 HIS 13 HD2 0.01 0.02 -0.05 -0.04 6.97 6.91 2rogA16 HIS 13 HE1 0.00 0.05 0.00 -0.04 7.75 7.76 2rogA16 CYS 14 H 0.02 -0.01 -0.51 -0.55 8.50 7.45 2rogA16 CYS 14 HA -0.10 0.07 0.26 -0.75 4.58 4.04 2rogA16 CYS 14 HB2 -0.02 -0.16 -0.12 -0.04 2.97 2.64 2rogA16 CYS 14 HB3 -0.05 0.08 -0.12 -0.04 2.97 2.84 2rogA16 VAL 15 H -0.07 0.27 -0.39 -0.55 8.24 7.51 2rogA16 VAL 15 HA -0.10 0.05 0.25 -0.75 4.13 3.57 2rogA16 VAL 15 HB -0.05 0.07 0.05 -0.04 2.12 2.15 2rogA16 VAL 15 HG13 -0.04 -0.01 -0.05 -0.04 0.97 0.83 2rogA16 VAL 15 HG23 -0.04 0.02 0.05 -0.04 0.95 0.94 2rogA16 MET 16 H -0.19 0.30 -0.36 -0.55 8.47 7.67 2rogA16 MET 16 HA -0.12 0.05 0.45 -0.75 4.52 4.15 2rogA16 MET 16 HB2 -0.19 -0.03 0.10 -0.04 2.15 2.00 2rogA16 MET 16 HB3 -0.67 0.09 0.11 -0.04 2.03 1.51 2rogA16 MET 16 HG2 -0.14 0.01 -0.14 -0.04 2.63 2.32 2rogA16 MET 16 HG3 -0.08 -0.01 0.06 -0.04 2.56 2.49 2rogA16 MET 16 HE3 0.02 0.01 -0.02 -0.04 2.10 2.07 2rogA16 ALA 17 H -0.27 0.32 -0.09 -0.55 8.40 7.81 2rogA16 ALA 17 HA -0.09 0.04 0.41 -0.75 4.34 3.95 2rogA16 ALA 17 HB3 -0.13 0.03 0.07 -0.04 1.41 1.34 2rogA16 VAL 18 H -0.20 0.45 -0.25 -0.55 8.24 7.68 2rogA16 VAL 18 HA -0.16 0.05 0.36 -0.75 4.13 3.63 2rogA16 VAL 18 HB -0.13 0.09 0.08 -0.04 2.12 2.13 2rogA16 VAL 18 HG13 -0.08 -0.01 -0.15 -0.04 0.97 0.69 2rogA16 VAL 18 HG23 -0.26 0.04 -0.14 -0.04 0.95 0.55 2rogA16 THR 19 H -0.09 0.57 -0.02 -0.55 8.28 8.20 2rogA16 THR 19 HA -0.04 -0.01 0.33 -0.75 4.39 3.92 2rogA16 THR 19 HB -0.04 -0.02 0.10 -0.04 4.32 4.32 2rogA16 THR 19 HG23 -0.05 0.04 0.11 -0.04 1.22 1.27 2rogA16 LYS 20 H -0.06 0.55 -0.25 -0.55 8.42 8.10 2rogA16 LYS 20 HA -0.02 -0.01 0.34 -0.75 4.32 3.88 2rogA16 LYS 20 HB2 -0.04 0.02 0.10 -0.04 1.87 1.90 2rogA16 LYS 20 HB3 -0.03 0.10 0.17 -0.04 1.79 1.99 2rogA16 LYS 20 HG2 0.00 0.03 -0.18 -0.04 1.46 1.27 2rogA16 LYS 20 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.39 2rogA16 LYS 20 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.57 2rogA16 LYS 20 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2rogA16 LYS 20 HE2 0.02 0.03 -0.04 -0.04 2.99 2.95 2rogA16 LYS 20 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2rogA16 ALA 21 H -0.02 0.52 -0.16 -0.55 8.40 8.19 2rogA16 ALA 21 HA 0.02 0.02 0.39 -0.75 4.34 4.02 2rogA16 ALA 21 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 2rogA16 LEU 22 H -0.02 0.65 0.02 -0.55 8.37 8.48 2rogA16 LEU 22 HA -0.00 -0.01 0.32 -0.75 4.35 3.90 2rogA16 LEU 22 HB2 -0.02 0.10 0.01 -0.04 1.64 1.69 2rogA16 LEU 22 HB3 -0.01 -0.06 -0.03 -0.04 1.64 1.49 2rogA16 LEU 22 HG -0.00 -0.04 -0.04 -0.04 1.64 1.52 2rogA16 LEU 22 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.79 2rogA16 LEU 22 HD23 -0.01 -0.03 -0.13 -0.04 0.89 0.68 2rogA16 LYS 23 H -0.01 0.57 -0.34 -0.55 8.42 8.08 2rogA16 LYS 23 HA -0.01 -0.02 0.37 -0.75 4.32 3.91 2rogA16 LYS 23 HB2 -0.01 0.03 0.11 -0.04 1.87 1.96 2rogA16 LYS 23 HB3 -0.01 0.14 0.06 -0.04 1.79 1.94 2rogA16 LYS 23 HG2 -0.00 0.00 0.01 -0.04 1.46 1.43 2rogA16 LYS 23 HG3 -0.01 -0.01 0.11 -0.04 1.46 1.51 2rogA16 LYS 23 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 2rogA16 LYS 23 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.60 2rogA16 LYS 23 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 2rogA16 LYS 23 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.98 2rogA16 LYS 24 H -0.00 0.34 -0.62 -0.55 8.42 7.59 2rogA16 LYS 24 HA 0.00 -0.01 0.32 -0.75 4.32 3.88 2rogA16 LYS 24 HB2 0.00 -0.11 0.04 -0.04 1.87 1.77 2rogA16 LYS 24 HB3 0.01 0.11 0.13 -0.04 1.79 2.00 2rogA16 LYS 24 HG2 0.00 0.11 0.04 -0.04 1.46 1.57 2rogA16 LYS 24 HG3 0.00 -0.10 -0.18 -0.04 1.46 1.13 2rogA16 LYS 24 HD2 0.01 -0.08 -0.04 -0.04 1.69 1.53 2rogA16 LYS 24 HD3 0.01 0.09 0.00 -0.04 1.68 1.74 2rogA16 LYS 24 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.88 2rogA16 LYS 24 HE3 0.01 0.02 -0.11 -0.04 2.99 2.86 2rogA16 VAL 25 H -0.00 0.28 -0.32 -0.55 8.24 7.65 2rogA16 VAL 25 HA 0.00 0.05 0.49 -0.75 4.13 3.91 2rogA16 VAL 25 HB -0.00 -0.20 0.08 -0.04 2.12 1.96 2rogA16 VAL 25 HG13 0.00 0.02 0.01 -0.04 0.97 0.95 2rogA16 VAL 25 HG23 -0.00 0.04 -0.09 -0.04 0.95 0.86 2rogA16 PRO 26 HA -0.00 0.17 0.37 -0.51 4.44 4.47 2rogA16 PRO 26 HB2 -0.00 0.03 0.05 -0.04 2.28 2.31 2rogA16 PRO 26 HB3 -0.00 0.06 0.12 -0.04 2.02 2.16 2rogA16 PRO 26 HG2 -0.00 -0.15 0.13 -0.04 2.03 1.97 2rogA16 PRO 26 HG3 0.00 0.07 0.10 -0.04 2.03 2.15 2rogA16 PRO 26 HD2 0.00 -0.00 0.24 -0.04 3.68 3.87 2rogA16 PRO 26 HD3 0.00 0.21 0.22 -0.04 3.65 4.04 2rogA16 GLY 27 H -0.00 -0.10 0.00 -0.55 8.43 7.79 2rogA16 GLY 27 HA2 -0.00 0.15 0.29 -0.51 4.01 3.94 2rogA16 GLY 27 HA3 -0.00 0.09 0.33 -0.51 4.01 3.93 2rogA16 VAL 28 H -0.00 0.03 0.09 -0.55 8.24 7.81 2rogA16 VAL 28 HA -0.00 0.09 0.39 -0.75 4.13 3.86 2rogA16 VAL 28 HB -0.00 0.02 0.05 -0.04 2.12 2.15 2rogA16 VAL 28 HG13 -0.00 -0.03 -0.09 -0.04 0.97 0.81 2rogA16 VAL 28 HG23 -0.00 0.01 0.07 -0.04 0.95 0.98 2rogA16 GLU 29 H -0.00 0.17 -0.16 -0.55 8.60 8.07 2rogA16 GLU 29 HA -0.00 0.22 0.80 -0.75 4.29 4.56 2rogA16 GLU 29 HB2 -0.00 0.05 -0.33 -0.04 2.09 1.77 2rogA16 GLU 29 HB3 -0.00 -0.16 -0.50 -0.04 1.99 1.28 2rogA16 GLU 29 HG2 -0.01 0.04 -0.56 -0.04 2.34 1.77 2rogA16 GLU 29 HG3 -0.00 -0.02 -0.30 -0.04 2.34 1.97 2rogA16 LYS 30 H -0.00 0.66 0.15 -0.55 8.42 8.68 2rogA16 LYS 30 HA -0.01 0.13 0.85 -0.75 4.32 4.53 2rogA16 LYS 30 HB2 -0.00 0.07 0.26 -0.04 1.87 2.15 2rogA16 LYS 30 HB3 -0.01 -0.00 0.05 -0.04 1.79 1.79 2rogA16 LYS 30 HG2 -0.00 -0.00 -0.16 -0.04 1.46 1.25 2rogA16 LYS 30 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.40 2rogA16 LYS 30 HD2 -0.01 0.06 0.06 -0.04 1.69 1.76 2rogA16 LYS 30 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 2rogA16 LYS 30 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2rogA16 LYS 30 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2rogA16 VAL 31 H -0.01 0.25 0.08 -0.55 8.24 8.01 2rogA16 VAL 31 HA -0.01 0.29 0.92 -0.75 4.13 4.58 2rogA16 VAL 31 HB -0.02 -0.00 -0.19 -0.04 2.12 1.87 2rogA16 VAL 31 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 2rogA16 VAL 31 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.84 2rogA16 GLU 32 H -0.01 0.56 0.27 -0.55 8.60 8.87 2rogA16 GLU 32 HA -0.02 0.13 0.83 -0.75 4.29 4.48 2rogA16 GLU 32 HB2 -0.01 -0.03 0.15 -0.04 2.09 2.16 2rogA16 GLU 32 HB3 -0.01 0.02 -0.04 -0.04 1.99 1.93 2rogA16 GLU 32 HG2 -0.01 0.03 -0.09 -0.04 2.34 2.22 2rogA16 GLU 32 HG3 -0.01 -0.03 -0.59 -0.04 2.34 1.67 2rogA16 VAL 33 H -0.02 0.16 0.14 -0.55 8.24 7.97 2rogA16 VAL 33 HA -0.02 0.21 0.90 -0.75 4.13 4.47 2rogA16 VAL 33 HB -0.03 -0.05 0.05 -0.04 2.12 2.04 2rogA16 VAL 33 HG13 -0.03 0.07 -0.01 -0.04 0.97 0.96 2rogA16 VAL 33 HG23 -0.04 -0.02 -0.10 -0.04 0.95 0.74 2rogA16 SER 34 H -0.01 0.62 0.36 -0.55 8.46 8.88 2rogA16 SER 34 HA -0.01 0.11 0.82 -0.75 4.49 4.66 2rogA16 SER 34 HB2 -0.01 0.05 0.09 -0.04 3.95 4.04 2rogA16 SER 34 HB3 -0.01 -0.01 0.14 -0.04 3.93 4.01 2rogA16 LEU 35 H -0.01 0.08 0.19 -0.55 8.37 8.09 2rogA16 LEU 35 HA -0.01 0.20 0.67 -0.75 4.35 4.46 2rogA16 LEU 35 HB2 -0.00 0.05 0.14 -0.04 1.64 1.78 2rogA16 LEU 35 HB3 -0.00 -0.08 0.17 -0.04 1.64 1.69 2rogA16 LEU 35 HG -0.00 -0.01 -0.18 -0.04 1.64 1.40 2rogA16 LEU 35 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 2rogA16 LEU 35 HD23 0.00 -0.00 0.01 -0.04 0.89 0.85 2rogA16 GLU 36 H -0.00 0.02 0.06 -0.55 8.60 8.13 2rogA16 GLU 36 HA -0.00 0.07 0.33 -0.75 4.29 3.93 2rogA16 GLU 36 HB2 -0.00 0.01 0.01 -0.04 2.09 2.06 2rogA16 GLU 36 HB3 -0.00 0.03 0.07 -0.04 1.99 2.05 2rogA16 GLU 36 HG2 -0.00 -0.07 0.11 -0.04 2.34 2.33 2rogA16 GLU 36 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 2rogA16 LYS 37 H -0.01 0.19 -0.44 -0.55 8.42 7.60 2rogA16 LYS 37 HA -0.00 0.13 0.61 -0.75 4.32 4.30 2rogA16 LYS 37 HB2 -0.00 -0.03 -0.02 -0.04 1.87 1.77 2rogA16 LYS 37 HB3 -0.00 -0.05 0.00 -0.04 1.79 1.70 2rogA16 LYS 37 HG2 -0.00 -0.00 -0.02 -0.04 1.46 1.39 2rogA16 LYS 37 HG3 -0.00 0.14 0.09 -0.04 1.46 1.64 2rogA16 LYS 37 HD2 -0.00 -0.03 -0.44 -0.04 1.69 1.18 2rogA16 LYS 37 HD3 -0.00 -0.03 -0.13 -0.04 1.68 1.47 2rogA16 LYS 37 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 2rogA16 LYS 37 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 2rogA16 GLY 38 H -0.01 0.14 0.08 -0.55 8.43 8.10 2rogA16 GLY 38 HA2 -0.02 0.17 0.44 -0.51 4.01 4.09 2rogA16 GLY 38 HA3 -0.01 -0.01 0.33 -0.51 4.01 3.81 2rogA16 GLU 39 H -0.01 0.04 -0.71 -0.55 8.60 7.37 2rogA16 GLU 39 HA -0.01 0.12 0.95 -0.75 4.29 4.60 2rogA16 GLU 39 HB2 -0.01 -0.00 -0.03 -0.04 2.09 2.01 2rogA16 GLU 39 HB3 -0.01 0.07 0.10 -0.04 1.99 2.12 2rogA16 GLU 39 HG2 -0.00 -0.01 -0.13 -0.04 2.34 2.16 2rogA16 GLU 39 HG3 -0.00 -0.10 -0.07 -0.04 2.34 2.12 2rogA16 ALA 40 H -0.01 0.64 0.47 -0.55 8.40 8.95 2rogA16 ALA 40 HA -0.01 0.22 0.90 -0.75 4.34 4.70 2rogA16 ALA 40 HB3 -0.02 -0.03 -0.20 -0.04 1.41 1.12 2rogA16 LEU 41 H -0.01 0.56 0.38 -0.55 8.37 8.75 2rogA16 LEU 41 HA -0.01 0.22 1.04 -0.75 4.35 4.85 2rogA16 LEU 41 HB2 -0.01 -0.02 0.13 -0.04 1.64 1.70 2rogA16 LEU 41 HB3 -0.01 0.06 0.02 -0.04 1.64 1.67 2rogA16 LEU 41 HG -0.00 0.07 0.01 -0.04 1.64 1.68 2rogA16 LEU 41 HD13 -0.01 0.00 -0.23 -0.04 0.93 0.66 2rogA16 LEU 41 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.81 2rogA16 VAL 42 H -0.00 0.71 0.26 -0.55 8.24 8.65 2rogA16 VAL 42 HA -0.01 0.29 1.00 -0.75 4.13 4.66 2rogA16 VAL 42 HB -0.01 -0.04 -0.27 -0.04 2.12 1.76 2rogA16 VAL 42 HG13 -0.00 0.01 -0.18 -0.04 0.97 0.75 2rogA16 VAL 42 HG23 -0.00 -0.01 -0.33 -0.04 0.95 0.56 2rogA16 GLU 43 H -0.01 0.65 0.21 -0.55 8.60 8.91 2rogA16 GLU 43 HA -0.00 0.32 0.90 -0.75 4.29 4.75 2rogA16 GLU 43 HB2 -0.00 -0.02 0.03 -0.04 2.09 2.06 2rogA16 GLU 43 HB3 -0.00 -0.03 0.24 -0.04 1.99 2.15 2rogA16 GLU 43 HG2 -0.00 0.09 0.09 -0.04 2.34 2.47 2rogA16 GLU 43 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 2rogA16 GLY 44 H -0.00 0.50 0.21 -0.55 8.43 8.59 2rogA16 GLY 44 HA2 -0.00 0.07 0.38 -0.51 4.01 3.95 2rogA16 GLY 44 HA3 -0.00 0.05 0.69 -0.51 4.01 4.23 2rogA16 THR 45 H -0.00 0.41 0.23 -0.55 8.28 8.38 2rogA16 THR 45 HA -0.00 0.18 0.64 -0.75 4.39 4.45 2rogA16 THR 45 HB -0.00 -0.00 0.08 -0.04 4.32 4.36 2rogA16 THR 45 HG23 -0.00 0.02 0.01 -0.04 1.22 1.22 2rogA16 ALA 46 H -0.00 0.06 -0.44 -0.55 8.40 7.47 2rogA16 ALA 46 HA -0.00 0.02 0.34 -0.75 4.34 3.95 2rogA16 ALA 46 HB3 -0.00 -0.01 -0.18 -0.04 1.41 1.18 2rogA16 ASP 47 H 0.00 0.10 0.10 -0.55 8.40 8.05 2rogA16 ASP 47 HA 0.00 0.24 0.58 -0.75 4.63 4.69 2rogA16 ASP 47 HB2 0.00 -0.05 0.18 -0.04 2.71 2.80 2rogA16 ASP 47 HB3 0.00 -0.11 0.04 -0.04 2.70 2.59 2rogA16 PRO 48 HA 0.00 0.11 0.26 -0.51 4.44 4.30 2rogA16 PRO 48 HB2 0.00 -0.00 0.02 -0.04 2.28 2.26 2rogA16 PRO 48 HB3 -0.00 0.11 0.05 -0.04 2.02 2.14 2rogA16 PRO 48 HG2 0.00 -0.05 0.13 -0.04 2.03 2.07 2rogA16 PRO 48 HG3 0.00 0.10 0.09 -0.04 2.03 2.18 2rogA16 PRO 48 HD2 0.00 0.09 0.25 -0.04 3.68 3.98 2rogA16 PRO 48 HD3 -0.00 0.38 0.17 -0.04 3.65 4.16 2rogA16 LYS 49 H 0.00 0.20 -0.14 -0.55 8.42 7.92 2rogA16 LYS 49 HA 0.00 0.07 0.28 -0.75 4.32 3.91 2rogA16 LYS 49 HB2 0.00 0.06 0.01 -0.04 1.87 1.91 2rogA16 LYS 49 HB3 0.00 0.04 0.07 -0.04 1.79 1.86 2rogA16 LYS 49 HG2 0.00 -0.07 0.02 -0.04 1.46 1.37 2rogA16 LYS 49 HG3 0.00 0.03 -0.08 -0.04 1.46 1.37 2rogA16 LYS 49 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 2rogA16 LYS 49 HD3 0.00 0.03 0.00 -0.04 1.68 1.68 2rogA16 LYS 49 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 2rogA16 LYS 49 HE3 0.00 0.01 -0.04 -0.04 2.99 2.93 2rogA16 ALA 50 H 0.00 0.15 -0.41 -0.55 8.40 7.60 2rogA16 ALA 50 HA 0.00 0.07 0.41 -0.75 4.34 4.07 2rogA16 ALA 50 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 2rogA16 LEU 51 H 0.00 0.36 -0.24 -0.55 8.37 7.95 2rogA16 LEU 51 HA 0.01 0.08 0.44 -0.75 4.35 4.12 2rogA16 LEU 51 HB2 0.00 0.10 0.07 -0.04 1.64 1.76 2rogA16 LEU 51 HB3 0.00 -0.00 -0.13 -0.04 1.64 1.47 2rogA16 LEU 51 HG -0.00 0.03 -0.08 -0.04 1.64 1.55 2rogA16 LEU 51 HD13 -0.00 -0.03 -0.20 -0.04 0.93 0.66 2rogA16 LEU 51 HD23 -0.00 -0.00 -0.18 -0.04 0.89 0.66 2rogA16 VAL 52 H 0.01 0.50 -0.11 -0.55 8.24 8.09 2rogA16 VAL 52 HA 0.02 0.06 0.40 -0.75 4.13 3.86 2rogA16 VAL 52 HB 0.01 -0.00 -0.03 -0.04 2.12 2.06 2rogA16 VAL 52 HG13 0.01 0.02 -0.13 -0.04 0.97 0.82 2rogA16 VAL 52 HG23 0.01 0.01 0.00 -0.04 0.95 0.93 2rogA16 GLN 53 H 0.01 0.52 -0.21 -0.55 8.47 8.25 2rogA16 GLN 53 HA 0.01 0.01 0.33 -0.75 4.36 3.96 2rogA16 GLN 53 HB2 0.01 0.16 0.17 -0.04 2.15 2.45 2rogA16 GLN 53 HB3 0.01 0.06 0.03 -0.04 2.02 2.08 2rogA16 GLN 53 HG2 0.00 0.00 -0.01 -0.04 2.40 2.35 2rogA16 GLN 53 HG3 0.01 -0.02 0.05 -0.04 2.39 2.38 2rogA16 GLN 53 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 2rogA16 GLN 53 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.61 2rogA16 ALA 54 H 0.01 0.54 -0.18 -0.55 8.40 8.23 2rogA16 ALA 54 HA 0.02 0.01 0.33 -0.75 4.34 3.95 2rogA16 ALA 54 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 2rogA16 VAL 55 H 0.03 0.48 -0.30 -0.55 8.24 7.90 2rogA16 VAL 55 HA 0.11 0.06 0.44 -0.75 4.13 3.98 2rogA16 VAL 55 HB 0.04 0.08 0.05 -0.04 2.12 2.25 2rogA16 VAL 55 HG13 0.09 -0.02 -0.27 -0.04 0.97 0.73 2rogA16 VAL 55 HG23 0.02 0.00 -0.08 -0.04 0.95 0.85 2rogA16 GLU 56 H 0.03 0.55 -0.18 -0.55 8.60 8.46 2rogA16 GLU 56 HA 0.03 0.17 0.44 -0.75 4.29 4.18 2rogA16 GLU 56 HB2 0.02 0.08 0.12 -0.04 2.09 2.27 2rogA16 GLU 56 HB3 0.01 0.04 0.18 -0.04 1.99 2.18 2rogA16 GLU 56 HG2 0.01 -0.06 0.02 -0.04 2.34 2.26 2rogA16 GLU 56 HG3 0.00 -0.01 0.00 -0.04 2.34 2.29 2rogA16 GLU 57 H 0.01 0.63 -0.00 -0.55 8.60 8.69 2rogA16 GLU 57 HA -0.01 0.04 0.43 -0.75 4.29 3.99 2rogA16 GLU 57 HB2 -0.00 -0.04 0.11 -0.04 2.09 2.12 2rogA16 GLU 57 HB3 0.00 -0.05 0.09 -0.04 1.99 1.99 2rogA16 GLU 57 HG2 0.01 0.14 0.09 -0.04 2.34 2.54 2rogA16 GLU 57 HG3 0.01 0.06 -0.16 -0.04 2.34 2.20 2rogA16 GLU 58 H 0.03 0.19 -0.80 -0.55 8.60 7.47 2rogA16 GLU 58 HA -0.00 0.06 0.64 -0.75 4.29 4.23 2rogA16 GLU 58 HB2 0.16 0.07 0.10 -0.04 2.09 2.38 2rogA16 GLU 58 HB3 0.21 -0.08 0.01 -0.04 1.99 2.10 2rogA16 GLU 58 HG2 0.05 0.12 -0.00 -0.04 2.34 2.47 2rogA16 GLU 58 HG3 0.09 -0.09 -0.02 -0.04 2.34 2.28 2rogA16 GLY 59 H -0.06 0.37 -0.33 -0.55 8.43 7.86 2rogA16 GLY 59 HA2 -0.13 0.04 0.36 -0.51 4.01 3.77 2rogA16 GLY 59 HA3 -0.27 0.01 0.59 -0.51 4.01 3.84 2rogA16 TYR 60 H -0.01 0.36 0.26 -0.55 8.29 8.34 2rogA16 TYR 60 HA -0.00 0.08 0.61 -0.75 4.56 4.49 2rogA16 TYR 60 HB2 -0.01 0.09 -0.05 -0.04 3.06 3.05 2rogA16 TYR 60 HB3 -0.01 -0.01 0.11 -0.04 2.98 3.04 2rogA16 TYR 60 HD2 -0.01 -0.02 -0.03 -0.04 7.15 7.06 2rogA16 TYR 60 HE2 -0.01 -0.09 -0.04 -0.04 6.85 6.68 2rogA16 LYS 61 H 0.17 0.59 0.34 -0.55 8.42 8.97 2rogA16 LYS 61 HA 0.05 0.14 0.91 -0.75 4.32 4.67 2rogA16 LYS 61 HB2 0.05 0.02 -0.03 -0.04 1.87 1.87 2rogA16 LYS 61 HB3 0.05 -0.06 0.02 -0.04 1.79 1.76 2rogA16 LYS 61 HG2 0.02 -0.05 -0.07 -0.04 1.46 1.32 2rogA16 LYS 61 HG3 0.03 0.05 0.03 -0.04 1.46 1.52 2rogA16 LYS 61 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 2rogA16 LYS 61 HD3 0.02 0.04 0.06 -0.04 1.68 1.76 2rogA16 LYS 61 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 2rogA16 LYS 61 HE3 0.02 0.03 -0.08 -0.04 2.99 2.93 2rogA16 ALA 62 H 0.03 0.25 0.21 -0.55 8.40 8.34 2rogA16 ALA 62 HA 0.02 0.23 0.84 -0.75 4.34 4.67 2rogA16 ALA 62 HB3 0.02 0.00 -0.01 -0.04 1.41 1.38 2rogA16 GLU 63 H 0.01 0.61 0.34 -0.55 8.60 9.01 2rogA16 GLU 63 HA 0.01 0.08 0.63 -0.75 4.29 4.24 2rogA16 GLU 63 HB2 0.00 -0.05 -0.07 -0.04 2.09 1.94 2rogA16 GLU 63 HB3 0.00 0.07 -0.06 -0.04 1.99 1.97 2rogA16 GLU 63 HG2 0.01 0.08 -0.18 -0.04 2.34 2.21 2rogA16 GLU 63 HG3 0.01 -0.02 -0.05 -0.04 2.34 2.23 2rogA16 VAL 64 H 0.00 0.20 0.19 -0.55 8.24 8.08 2rogA16 VAL 64 HA 0.00 0.17 0.93 -0.75 4.13 4.47 2rogA16 VAL 64 HB 0.00 0.03 0.10 -0.04 2.12 2.22 2rogA16 VAL 64 HG13 0.00 -0.04 0.06 -0.04 0.97 0.95 2rogA16 VAL 64 HG23 0.00 0.02 -0.08 -0.04 0.95 0.85 2rogA16 LEU 65 H -0.00 0.46 0.18 -0.55 8.37 8.46 2rogA16 LEU 65 HA 0.00 0.13 0.65 -0.75 4.35 4.37 2rogA16 LEU 65 HB2 -0.00 0.00 -0.37 -0.04 1.64 1.23 2rogA16 LEU 65 HB3 -0.00 0.03 -0.10 -0.04 1.64 1.53 2rogA16 LEU 65 HG -0.00 0.02 0.09 -0.04 1.64 1.71 2rogA16 LEU 65 HD13 0.00 0.00 0.00 -0.04 0.93 0.90 2rogA16 LEU 65 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 2rogA16 ALA 66 H 0.00 0.07 -0.06 -0.55 8.40 7.86 2rogA16 ALA 66 HA 0.00 0.04 0.22 -0.75 4.34 3.85 2rogA16 ALA 66 HB3 -0.00 0.06 0.11 -0.04 1.41 1.54