============================================================================= 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 -13.515 -5.024 8.104 -99.200 -91.000 TYR 60 0.840 -6.282 -4.255 -2.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rogA15 MET 1 HA 0.00 -0.07 0.18 -0.75 4.52 3.88 2rogA15 MET 1 HB2 0.00 0.01 0.06 -0.04 2.15 2.18 2rogA15 MET 1 HB3 0.00 -0.04 0.15 -0.04 2.03 2.10 2rogA15 MET 1 HG2 0.00 -0.01 0.06 -0.04 2.63 2.63 2rogA15 MET 1 HG3 0.00 -0.02 0.08 -0.04 2.56 2.58 2rogA15 MET 1 HE3 0.00 -0.01 0.00 -0.04 2.10 2.05 2rogA15 LEU 2 H 0.00 0.71 0.33 -0.55 8.37 8.87 2rogA15 LEU 2 HA 0.00 0.11 0.84 -0.75 4.35 4.55 2rogA15 LEU 2 HB2 0.00 -0.03 -0.03 -0.04 1.64 1.54 2rogA15 LEU 2 HB3 0.00 -0.09 -0.01 -0.04 1.64 1.50 2rogA15 LEU 2 HG 0.00 0.05 -0.35 -0.04 1.64 1.30 2rogA15 LEU 2 HD13 0.00 -0.03 -0.17 -0.04 0.93 0.70 2rogA15 LEU 2 HD23 0.00 0.01 0.05 -0.04 0.89 0.91 2rogA15 LYS 3 H 0.00 0.23 0.14 -0.55 8.42 8.23 2rogA15 LYS 3 HA -0.00 0.20 0.99 -0.75 4.32 4.75 2rogA15 LYS 3 HB2 0.00 -0.05 0.11 -0.04 1.87 1.89 2rogA15 LYS 3 HB3 -0.00 0.02 -0.03 -0.04 1.79 1.73 2rogA15 LYS 3 HG2 -0.00 0.05 -0.13 -0.04 1.46 1.34 2rogA15 LYS 3 HG3 0.00 -0.03 -0.48 -0.04 1.46 0.92 2rogA15 LYS 3 HD2 -0.00 -0.02 -0.10 -0.04 1.69 1.53 2rogA15 LYS 3 HD3 -0.00 -0.02 -0.09 -0.04 1.68 1.53 2rogA15 LYS 3 HE2 0.00 0.00 -0.14 -0.04 2.99 2.82 2rogA15 LYS 3 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.88 2rogA15 LEU 4 H 0.00 0.66 0.23 -0.55 8.37 8.72 2rogA15 LEU 4 HA 0.01 0.06 0.77 -0.75 4.35 4.43 2rogA15 LEU 4 HB2 0.01 -0.04 -0.04 -0.04 1.64 1.53 2rogA15 LEU 4 HB3 0.00 0.06 0.15 -0.04 1.64 1.82 2rogA15 LEU 4 HG 0.02 0.08 -0.32 -0.04 1.64 1.38 2rogA15 LEU 4 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.72 2rogA15 LEU 4 HD23 0.03 0.00 -0.20 -0.04 0.89 0.68 2rogA15 LYS 5 H 0.01 0.61 0.29 -0.55 8.42 8.77 2rogA15 LYS 5 HA -0.00 0.06 0.99 -0.75 4.32 4.62 2rogA15 LYS 5 HB2 0.00 -0.08 0.07 -0.04 1.87 1.82 2rogA15 LYS 5 HB3 0.00 -0.00 0.13 -0.04 1.79 1.88 2rogA15 LYS 5 HG2 -0.00 0.21 0.16 -0.04 1.46 1.78 2rogA15 LYS 5 HG3 -0.00 0.01 0.07 -0.04 1.46 1.49 2rogA15 LYS 5 HD2 -0.00 -0.08 -0.01 -0.04 1.69 1.55 2rogA15 LYS 5 HD3 0.00 -0.06 -0.02 -0.04 1.68 1.56 2rogA15 LYS 5 HE2 -0.00 -0.09 -0.02 -0.04 2.99 2.84 2rogA15 LYS 5 HE3 -0.00 0.11 0.02 -0.04 2.99 3.07 2rogA15 VAL 6 H -0.01 0.73 0.41 -0.55 8.24 8.81 2rogA15 VAL 6 HA 0.03 0.20 0.95 -0.75 4.13 4.55 2rogA15 VAL 6 HB -0.05 -0.03 -0.13 -0.04 2.12 1.86 2rogA15 VAL 6 HG13 -0.04 0.00 -0.15 -0.04 0.97 0.75 2rogA15 VAL 6 HG23 -0.04 -0.01 -0.28 -0.04 0.95 0.58 2rogA15 GLU 7 H 0.06 0.83 0.08 -0.55 8.60 9.03 2rogA15 GLU 7 HA 0.02 0.06 0.64 -0.75 4.29 4.26 2rogA15 GLU 7 HB2 0.03 -0.05 -0.07 -0.04 2.09 1.97 2rogA15 GLU 7 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.95 2rogA15 GLU 7 HG2 0.01 0.06 -0.06 -0.04 2.34 2.31 2rogA15 GLU 7 HG3 0.02 -0.00 -0.67 -0.04 2.34 1.64 2rogA15 GLY 8 H 0.03 0.17 -0.14 -0.55 8.43 7.95 2rogA15 GLY 8 HA2 0.06 0.06 0.40 -0.51 4.01 4.02 2rogA15 GLY 8 HA3 0.14 0.07 0.58 -0.51 4.01 4.28 2rogA15 MET 9 H 0.07 0.33 0.09 -0.55 8.47 8.41 2rogA15 MET 9 HA 0.00 0.11 0.63 -0.75 4.52 4.51 2rogA15 MET 9 HB2 0.10 0.03 -0.09 -0.04 2.15 2.15 2rogA15 MET 9 HB3 0.01 -0.09 -0.10 -0.04 2.03 1.80 2rogA15 MET 9 HG2 0.05 -0.02 -0.08 -0.04 2.63 2.54 2rogA15 MET 9 HG3 0.03 0.10 -0.02 -0.04 2.56 2.63 2rogA15 MET 9 HE3 0.03 0.01 -0.03 -0.04 2.10 2.07 2rogA15 THR 10 H -0.04 0.10 -0.03 -0.55 8.28 7.76 2rogA15 THR 10 HA -0.11 0.16 0.64 -0.75 4.39 4.33 2rogA15 THR 10 HB -0.06 0.12 -0.22 -0.04 4.32 4.13 2rogA15 THR 10 HG23 -0.03 0.03 0.07 -0.04 1.22 1.24 2rogA15 CYS 11 H -0.04 0.17 0.11 -0.55 8.50 8.19 2rogA15 CYS 11 HA -0.04 0.10 0.49 -0.75 4.58 4.37 2rogA15 CYS 11 HB2 -0.04 0.02 0.23 -0.04 2.97 3.15 2rogA15 CYS 11 HB3 -0.04 0.05 0.17 -0.04 2.97 3.11 2rogA15 ASN 12 H -0.07 0.80 0.27 -0.55 8.53 8.99 2rogA15 ASN 12 HA -0.20 0.17 0.54 -0.75 4.76 4.52 2rogA15 ASN 12 HB2 -0.05 0.05 -0.32 -0.04 2.88 2.52 2rogA15 ASN 12 HB3 -0.04 -0.09 -0.17 -0.04 2.79 2.46 2rogA15 ASN 12 HD21 0.03 -0.13 -0.04 -0.04 7.03 6.86 2rogA15 ASN 12 HD22 0.02 0.13 0.01 -0.04 7.74 7.85 2rogA15 HIS 13 H -0.22 0.24 0.12 -0.55 8.41 8.01 2rogA15 HIS 13 HA -0.01 0.11 0.42 -0.75 4.63 4.40 2rogA15 HIS 13 HB2 0.01 0.05 0.10 -0.04 3.26 3.38 2rogA15 HIS 13 HB3 0.01 0.03 0.14 -0.04 3.20 3.34 2rogA15 HIS 13 HD2 0.01 0.04 0.04 -0.04 6.97 7.01 2rogA15 HIS 13 HE1 -0.00 0.03 -0.02 -0.04 7.75 7.71 2rogA15 CYS 14 H 0.02 0.04 -0.70 -0.55 8.50 7.32 2rogA15 CYS 14 HA 0.09 0.08 0.27 -0.75 4.58 4.27 2rogA15 CYS 14 HB2 -0.27 0.06 -0.07 -0.04 2.97 2.65 2rogA15 CYS 14 HB3 0.10 0.04 -0.06 -0.04 2.97 3.02 2rogA15 VAL 15 H -0.02 0.33 -0.37 -0.55 8.24 7.63 2rogA15 VAL 15 HA -0.07 0.04 0.33 -0.75 4.13 3.68 2rogA15 VAL 15 HB 0.02 -0.00 0.11 -0.04 2.12 2.21 2rogA15 VAL 15 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.87 2rogA15 VAL 15 HG23 -0.04 0.04 0.08 -0.04 0.95 1.00 2rogA15 MET 16 H 0.03 0.34 -0.11 -0.55 8.47 8.18 2rogA15 MET 16 HA 0.01 0.05 0.38 -0.75 4.52 4.21 2rogA15 MET 16 HB2 0.01 0.01 0.09 -0.04 2.15 2.21 2rogA15 MET 16 HB3 0.02 -0.03 0.14 -0.04 2.03 2.12 2rogA15 MET 16 HG2 0.05 0.08 0.04 -0.04 2.63 2.75 2rogA15 MET 16 HG3 0.02 -0.01 -0.22 -0.04 2.56 2.31 2rogA15 MET 16 HE3 0.04 -0.00 -0.06 -0.04 2.10 2.04 2rogA15 ALA 17 H 0.05 0.26 -0.36 -0.55 8.40 7.80 2rogA15 ALA 17 HA 0.05 0.07 0.57 -0.75 4.34 4.28 2rogA15 ALA 17 HB3 0.13 0.03 0.06 -0.04 1.41 1.59 2rogA15 VAL 18 H 0.02 0.59 0.01 -0.55 8.24 8.31 2rogA15 VAL 18 HA 0.10 0.06 0.33 -0.75 4.13 3.86 2rogA15 VAL 18 HB -0.07 0.06 0.12 -0.04 2.12 2.19 2rogA15 VAL 18 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.70 2rogA15 VAL 18 HG23 -0.28 0.02 -0.08 -0.04 0.95 0.57 2rogA15 THR 19 H 0.00 0.52 -0.13 -0.55 8.28 8.12 2rogA15 THR 19 HA 0.01 0.02 0.29 -0.75 4.39 3.95 2rogA15 THR 19 HB 0.00 0.03 0.02 -0.04 4.32 4.34 2rogA15 THR 19 HG23 -0.01 0.03 0.01 -0.04 1.22 1.22 2rogA15 LYS 20 H 0.02 0.43 -0.25 -0.55 8.42 8.07 2rogA15 LYS 20 HA 0.01 0.00 0.29 -0.75 4.32 3.88 2rogA15 LYS 20 HB2 0.02 0.10 0.19 -0.04 1.87 2.13 2rogA15 LYS 20 HB3 0.03 0.01 0.22 -0.04 1.79 2.02 2rogA15 LYS 20 HG2 0.02 -0.04 -0.00 -0.04 1.46 1.39 2rogA15 LYS 20 HG3 0.02 0.01 -0.17 -0.04 1.46 1.27 2rogA15 LYS 20 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 2rogA15 LYS 20 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2rogA15 LYS 20 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2rogA15 LYS 20 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 2rogA15 ALA 21 H 0.04 0.72 -0.07 -0.55 8.40 8.54 2rogA15 ALA 21 HA 0.02 -0.02 0.35 -0.75 4.34 3.95 2rogA15 ALA 21 HB3 0.05 0.00 0.07 -0.04 1.41 1.49 2rogA15 LEU 22 H 0.03 0.58 -0.14 -0.55 8.37 8.30 2rogA15 LEU 22 HA 0.02 -0.01 0.37 -0.75 4.35 3.97 2rogA15 LEU 22 HB2 0.02 0.18 0.04 -0.04 1.64 1.84 2rogA15 LEU 22 HB3 0.01 -0.07 -0.11 -0.04 1.64 1.44 2rogA15 LEU 22 HG 0.02 -0.08 -0.03 -0.04 1.64 1.51 2rogA15 LEU 22 HD13 0.04 0.03 -0.11 -0.04 0.93 0.85 2rogA15 LEU 22 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.71 2rogA15 LYS 23 H 0.01 0.55 -0.29 -0.55 8.42 8.14 2rogA15 LYS 23 HA 0.01 -0.02 0.57 -0.75 4.32 4.12 2rogA15 LYS 23 HB2 0.01 0.03 0.02 -0.04 1.87 1.88 2rogA15 LYS 23 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 2rogA15 LYS 23 HG2 0.01 -0.06 0.05 -0.04 1.46 1.41 2rogA15 LYS 23 HG3 0.00 0.06 0.08 -0.04 1.46 1.56 2rogA15 LYS 23 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 2rogA15 LYS 23 HD3 0.00 -0.05 -0.05 -0.04 1.68 1.54 2rogA15 LYS 23 HE2 0.00 -0.08 0.01 -0.04 2.99 2.88 2rogA15 LYS 23 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 2rogA15 LYS 24 H 0.01 0.38 -0.25 -0.55 8.42 8.01 2rogA15 LYS 24 HA 0.01 -0.04 0.31 -0.75 4.32 3.84 2rogA15 LYS 24 HB2 0.01 -0.12 0.09 -0.04 1.87 1.81 2rogA15 LYS 24 HB3 0.01 0.09 0.14 -0.04 1.79 2.00 2rogA15 LYS 24 HG2 0.01 0.09 0.04 -0.04 1.46 1.56 2rogA15 LYS 24 HG3 0.01 -0.10 -0.22 -0.04 1.46 1.10 2rogA15 LYS 24 HD2 0.01 -0.02 0.10 -0.04 1.69 1.75 2rogA15 LYS 24 HD3 0.01 -0.05 0.03 -0.04 1.68 1.63 2rogA15 LYS 24 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 2rogA15 LYS 24 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 2rogA15 VAL 25 H 0.01 0.21 -0.46 -0.55 8.24 7.45 2rogA15 VAL 25 HA 0.00 0.14 0.86 -0.75 4.13 4.39 2rogA15 VAL 25 HB 0.01 -0.03 -0.07 -0.04 2.12 1.99 2rogA15 VAL 25 HG13 0.01 -0.01 0.00 -0.04 0.97 0.93 2rogA15 VAL 25 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 2rogA15 PRO 26 HA 0.00 0.14 0.47 -0.51 4.44 4.54 2rogA15 PRO 26 HB2 0.00 -0.02 0.07 -0.04 2.28 2.29 2rogA15 PRO 26 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 2rogA15 PRO 26 HG2 0.00 -0.00 -0.03 -0.04 2.03 1.96 2rogA15 PRO 26 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2rogA15 PRO 26 HD2 0.00 0.06 0.22 -0.04 3.68 3.92 2rogA15 PRO 26 HD3 0.00 0.20 0.18 -0.04 3.65 4.00 2rogA15 GLY 27 H 0.00 0.19 0.02 -0.55 8.43 8.10 2rogA15 GLY 27 HA2 0.00 0.02 0.38 -0.51 4.01 3.90 2rogA15 GLY 27 HA3 0.00 0.13 0.68 -0.51 4.01 4.31 2rogA15 VAL 28 H 0.00 0.34 -0.33 -0.55 8.24 7.71 2rogA15 VAL 28 HA 0.00 0.05 0.80 -0.75 4.13 4.23 2rogA15 VAL 28 HB 0.01 0.11 0.13 -0.04 2.12 2.33 2rogA15 VAL 28 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.73 2rogA15 VAL 28 HG23 0.01 -0.05 0.01 -0.04 0.95 0.87 2rogA15 GLU 29 H 0.00 0.23 -0.00 -0.55 8.60 8.28 2rogA15 GLU 29 HA 0.00 0.11 0.31 -0.75 4.29 3.96 2rogA15 GLU 29 HB2 0.00 -0.14 -0.07 -0.04 2.09 1.84 2rogA15 GLU 29 HB3 0.00 0.15 -0.10 -0.04 1.99 2.00 2rogA15 GLU 29 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 2rogA15 GLU 29 HG3 0.00 0.05 0.10 -0.04 2.34 2.45 2rogA15 LYS 30 H 0.00 0.57 -0.69 -0.55 8.42 7.75 2rogA15 LYS 30 HA 0.00 0.07 0.75 -0.75 4.32 4.40 2rogA15 LYS 30 HB2 0.00 0.00 0.03 -0.04 1.87 1.87 2rogA15 LYS 30 HB3 0.00 0.15 0.26 -0.04 1.79 2.16 2rogA15 LYS 30 HG2 0.00 -0.04 -0.28 -0.04 1.46 1.10 2rogA15 LYS 30 HG3 0.00 -0.02 -0.05 -0.04 1.46 1.35 2rogA15 LYS 30 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 2rogA15 LYS 30 HD3 -0.00 -0.04 -0.09 -0.04 1.68 1.51 2rogA15 LYS 30 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2rogA15 LYS 30 HE3 0.00 0.05 -0.01 -0.04 2.99 2.99 2rogA15 VAL 31 H 0.00 0.28 0.09 -0.55 8.24 8.06 2rogA15 VAL 31 HA -0.00 0.27 0.65 -0.75 4.13 4.30 2rogA15 VAL 31 HB 0.00 0.05 -0.18 -0.04 2.12 1.96 2rogA15 VAL 31 HG13 0.01 0.01 -0.14 -0.04 0.97 0.81 2rogA15 VAL 31 HG23 0.00 -0.01 -0.29 -0.04 0.95 0.60 2rogA15 GLU 32 H -0.00 0.75 0.21 -0.55 8.60 9.01 2rogA15 GLU 32 HA -0.01 0.11 0.89 -0.75 4.29 4.53 2rogA15 GLU 32 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 2rogA15 GLU 32 HB3 -0.01 0.03 -0.04 -0.04 1.99 1.93 2rogA15 GLU 32 HG2 -0.00 -0.01 -0.05 -0.04 2.34 2.24 2rogA15 GLU 32 HG3 -0.00 0.02 -0.00 -0.04 2.34 2.32 2rogA15 VAL 33 H -0.01 0.15 0.16 -0.55 8.24 7.98 2rogA15 VAL 33 HA -0.03 0.20 0.88 -0.75 4.13 4.43 2rogA15 VAL 33 HB -0.03 -0.07 0.11 -0.04 2.12 2.09 2rogA15 VAL 33 HG13 -0.07 0.00 -0.05 -0.04 0.97 0.81 2rogA15 VAL 33 HG23 -0.04 0.02 -0.02 -0.04 0.95 0.87 2rogA15 SER 34 H -0.03 0.83 0.23 -0.55 8.46 8.95 2rogA15 SER 34 HA -0.02 0.11 0.83 -0.75 4.49 4.66 2rogA15 SER 34 HB2 -0.01 0.11 -0.18 -0.04 3.95 3.83 2rogA15 SER 34 HB3 -0.01 -0.01 -0.01 -0.04 3.93 3.85 2rogA15 LEU 35 H -0.02 0.23 0.08 -0.55 8.37 8.12 2rogA15 LEU 35 HA -0.03 0.09 0.43 -0.75 4.35 4.08 2rogA15 LEU 35 HB2 -0.02 -0.01 0.16 -0.04 1.64 1.73 2rogA15 LEU 35 HB3 -0.02 0.03 0.02 -0.04 1.64 1.62 2rogA15 LEU 35 HG -0.02 0.03 -0.00 -0.04 1.64 1.60 2rogA15 LEU 35 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 2rogA15 LEU 35 HD23 -0.04 -0.02 -0.24 -0.04 0.89 0.55 2rogA15 GLU 36 H -0.01 0.12 0.04 -0.55 8.60 8.19 2rogA15 GLU 36 HA -0.01 0.10 0.26 -0.75 4.29 3.89 2rogA15 GLU 36 HB2 -0.01 -0.01 0.02 -0.04 2.09 2.05 2rogA15 GLU 36 HB3 -0.01 0.08 0.06 -0.04 1.99 2.08 2rogA15 GLU 36 HG2 -0.01 0.04 0.05 -0.04 2.34 2.38 2rogA15 GLU 36 HG3 -0.01 -0.10 0.09 -0.04 2.34 2.28 2rogA15 LYS 37 H -0.01 -0.01 -0.79 -0.55 8.42 7.06 2rogA15 LYS 37 HA -0.01 0.21 0.74 -0.75 4.32 4.51 2rogA15 LYS 37 HB2 -0.01 -0.05 -0.11 -0.04 1.87 1.66 2rogA15 LYS 37 HB3 -0.01 0.04 0.05 -0.04 1.79 1.83 2rogA15 LYS 37 HG2 -0.01 0.02 -0.09 -0.04 1.46 1.34 2rogA15 LYS 37 HG3 -0.01 0.10 -0.13 -0.04 1.46 1.38 2rogA15 LYS 37 HD2 -0.01 -0.05 -0.48 -0.04 1.69 1.11 2rogA15 LYS 37 HD3 -0.01 -0.07 -0.19 -0.04 1.68 1.37 2rogA15 LYS 37 HE2 -0.01 0.05 -0.09 -0.04 2.99 2.90 2rogA15 LYS 37 HE3 -0.01 -0.03 -0.08 -0.04 2.99 2.83 2rogA15 GLY 38 H -0.02 0.35 -0.09 -0.55 8.43 8.13 2rogA15 GLY 38 HA2 -0.03 -0.05 0.40 -0.51 4.01 3.82 2rogA15 GLY 38 HA3 -0.02 0.04 0.38 -0.51 4.01 3.90 2rogA15 GLU 39 H -0.03 0.48 0.10 -0.55 8.60 8.61 2rogA15 GLU 39 HA -0.02 0.08 0.89 -0.75 4.29 4.49 2rogA15 GLU 39 HB2 -0.01 0.02 0.01 -0.04 2.09 2.07 2rogA15 GLU 39 HB3 -0.01 0.19 -0.20 -0.04 1.99 1.93 2rogA15 GLU 39 HG2 -0.01 0.08 -0.19 -0.04 2.34 2.19 2rogA15 GLU 39 HG3 -0.02 -0.10 -0.20 -0.04 2.34 1.98 2rogA15 ALA 40 H -0.01 0.72 0.24 -0.55 8.40 8.81 2rogA15 ALA 40 HA -0.02 0.14 0.75 -0.75 4.34 4.46 2rogA15 ALA 40 HB3 -0.02 0.00 -0.10 -0.04 1.41 1.26 2rogA15 LEU 41 H -0.01 0.74 0.27 -0.55 8.37 8.83 2rogA15 LEU 41 HA -0.00 0.13 0.80 -0.75 4.35 4.52 2rogA15 LEU 41 HB2 -0.01 -0.02 0.19 -0.04 1.64 1.76 2rogA15 LEU 41 HB3 -0.00 0.07 -0.02 -0.04 1.64 1.65 2rogA15 LEU 41 HG -0.01 -0.07 -0.04 -0.04 1.64 1.48 2rogA15 LEU 41 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2rogA15 LEU 41 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 2rogA15 VAL 42 H 0.00 0.63 0.33 -0.55 8.24 8.65 2rogA15 VAL 42 HA 0.00 0.25 0.91 -0.75 4.13 4.53 2rogA15 VAL 42 HB 0.00 -0.05 -0.04 -0.04 2.12 1.99 2rogA15 VAL 42 HG13 0.01 0.02 -0.14 -0.04 0.97 0.81 2rogA15 VAL 42 HG23 0.00 0.01 -0.30 -0.04 0.95 0.62 2rogA15 GLU 43 H 0.00 0.61 0.16 -0.55 8.60 8.83 2rogA15 GLU 43 HA 0.00 0.29 0.85 -0.75 4.29 4.68 2rogA15 GLU 43 HB2 0.00 -0.02 -0.08 -0.04 2.09 1.94 2rogA15 GLU 43 HB3 0.00 -0.04 0.17 -0.04 1.99 2.08 2rogA15 GLU 43 HG2 0.00 -0.03 -0.04 -0.04 2.34 2.23 2rogA15 GLU 43 HG3 0.00 0.16 0.11 -0.04 2.34 2.57 2rogA15 GLY 44 H 0.00 0.43 0.18 -0.55 8.43 8.50 2rogA15 GLY 44 HA2 0.00 0.13 0.37 -0.51 4.01 4.00 2rogA15 GLY 44 HA3 0.00 -0.04 0.49 -0.51 4.01 3.95 2rogA15 THR 45 H 0.00 0.17 0.09 -0.55 8.28 7.99 2rogA15 THR 45 HA 0.00 0.18 0.50 -0.75 4.39 4.32 2rogA15 THR 45 HB 0.00 0.01 0.12 -0.04 4.32 4.42 2rogA15 THR 45 HG23 0.00 0.01 -0.00 -0.04 1.22 1.19 2rogA15 ALA 46 H 0.00 -0.02 -0.37 -0.55 8.40 7.47 2rogA15 ALA 46 HA 0.00 -0.02 0.20 -0.75 4.34 3.77 2rogA15 ALA 46 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 2rogA15 ASP 47 H 0.01 0.07 0.13 -0.55 8.40 8.05 2rogA15 ASP 47 HA 0.00 0.22 0.51 -0.75 4.63 4.62 2rogA15 ASP 47 HB2 0.01 -0.02 0.17 -0.04 2.71 2.82 2rogA15 ASP 47 HB3 0.01 -0.17 0.02 -0.04 2.70 2.51 2rogA15 PRO 48 HA 0.01 0.12 0.33 -0.51 4.44 4.39 2rogA15 PRO 48 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 2rogA15 PRO 48 HB3 0.01 0.11 0.14 -0.04 2.02 2.23 2rogA15 PRO 48 HG2 0.00 -0.07 0.16 -0.04 2.03 2.08 2rogA15 PRO 48 HG3 0.00 0.12 0.12 -0.04 2.03 2.24 2rogA15 PRO 48 HD2 0.00 0.08 0.28 -0.04 3.68 4.00 2rogA15 PRO 48 HD3 0.00 0.30 0.24 -0.04 3.65 4.16 2rogA15 LYS 49 H 0.01 0.18 -0.08 -0.55 8.42 7.97 2rogA15 LYS 49 HA 0.01 0.09 0.39 -0.75 4.32 4.05 2rogA15 LYS 49 HB2 0.00 -0.03 0.06 -0.04 1.87 1.87 2rogA15 LYS 49 HB3 0.00 0.06 -0.01 -0.04 1.79 1.81 2rogA15 LYS 49 HG2 0.00 -0.04 0.08 -0.04 1.46 1.46 2rogA15 LYS 49 HG3 0.00 0.06 0.03 -0.04 1.46 1.51 2rogA15 LYS 49 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 2rogA15 LYS 49 HD3 0.00 0.04 0.01 -0.04 1.68 1.69 2rogA15 LYS 49 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2rogA15 LYS 49 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2rogA15 ALA 50 H 0.01 0.06 -0.31 -0.55 8.40 7.61 2rogA15 ALA 50 HA 0.01 0.07 0.35 -0.75 4.34 4.02 2rogA15 ALA 50 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 2rogA15 LEU 51 H 0.01 0.42 -0.27 -0.55 8.37 7.99 2rogA15 LEU 51 HA 0.02 0.07 0.36 -0.75 4.35 4.05 2rogA15 LEU 51 HB2 0.01 0.09 0.12 -0.04 1.64 1.82 2rogA15 LEU 51 HB3 0.02 -0.02 -0.07 -0.04 1.64 1.53 2rogA15 LEU 51 HG 0.01 0.05 -0.08 -0.04 1.64 1.58 2rogA15 LEU 51 HD13 0.01 -0.01 -0.22 -0.04 0.93 0.66 2rogA15 LEU 51 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.76 2rogA15 VAL 52 H 0.02 0.62 -0.03 -0.55 8.24 8.29 2rogA15 VAL 52 HA 0.03 0.00 0.31 -0.75 4.13 3.72 2rogA15 VAL 52 HB 0.01 0.06 0.15 -0.04 2.12 2.30 2rogA15 VAL 52 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 2rogA15 VAL 52 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.82 2rogA15 GLN 53 H 0.01 0.67 -0.16 -0.55 8.47 8.45 2rogA15 GLN 53 HA 0.00 0.01 0.49 -0.75 4.36 4.10 2rogA15 GLN 53 HB2 0.00 0.11 0.11 -0.04 2.15 2.34 2rogA15 GLN 53 HB3 0.00 0.05 0.02 -0.04 2.02 2.05 2rogA15 GLN 53 HG2 -0.00 -0.01 -0.01 -0.04 2.40 2.34 2rogA15 GLN 53 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.36 2rogA15 GLN 53 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.89 2rogA15 GLN 53 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 2rogA15 ALA 54 H 0.02 0.57 -0.16 -0.55 8.40 8.28 2rogA15 ALA 54 HA 0.01 0.00 0.37 -0.75 4.34 3.97 2rogA15 ALA 54 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 2rogA15 VAL 55 H 0.05 0.46 -0.27 -0.55 8.24 7.93 2rogA15 VAL 55 HA 0.19 0.08 0.70 -0.75 4.13 4.35 2rogA15 VAL 55 HB 0.42 -0.05 -0.01 -0.04 2.12 2.43 2rogA15 VAL 55 HG13 0.11 0.01 -0.10 -0.04 0.97 0.96 2rogA15 VAL 55 HG23 0.10 0.05 -0.05 -0.04 0.95 1.01 2rogA15 GLU 56 H 0.02 0.60 0.05 -0.55 8.60 8.73 2rogA15 GLU 56 HA -0.07 0.10 0.32 -0.75 4.29 3.89 2rogA15 GLU 56 HB2 0.01 -0.00 0.16 -0.04 2.09 2.21 2rogA15 GLU 56 HB3 -0.01 0.01 0.15 -0.04 1.99 2.09 2rogA15 GLU 56 HG2 -0.03 0.01 -0.17 -0.04 2.34 2.11 2rogA15 GLU 56 HG3 -0.03 -0.05 -0.05 -0.04 2.34 2.18 2rogA15 GLU 57 H -0.04 0.72 -0.08 -0.55 8.60 8.66 2rogA15 GLU 57 HA -0.05 0.02 0.44 -0.75 4.29 3.95 2rogA15 GLU 57 HB2 -0.03 -0.06 0.08 -0.04 2.09 2.03 2rogA15 GLU 57 HB3 -0.02 -0.03 0.09 -0.04 1.99 1.99 2rogA15 GLU 57 HG2 -0.01 -0.08 -0.07 -0.04 2.34 2.14 2rogA15 GLU 57 HG3 -0.02 0.13 0.02 -0.04 2.34 2.43 2rogA15 GLU 58 H -0.14 0.20 -0.68 -0.55 8.60 7.43 2rogA15 GLU 58 HA -0.11 0.08 0.63 -0.75 4.29 4.15 2rogA15 GLU 58 HB2 -0.04 0.17 0.08 -0.04 2.09 2.26 2rogA15 GLU 58 HB3 -0.27 0.04 0.04 -0.04 1.99 1.77 2rogA15 GLU 58 HG2 0.10 -0.07 -0.06 -0.04 2.34 2.27 2rogA15 GLU 58 HG3 -0.04 -0.05 0.02 -0.04 2.34 2.23 2rogA15 GLY 59 H -0.44 0.26 -0.05 -0.55 8.43 7.65 2rogA15 GLY 59 HA2 -0.22 0.02 0.20 -0.51 4.01 3.50 2rogA15 GLY 59 HA3 -0.37 0.07 0.74 -0.51 4.01 3.94 2rogA15 TYR 60 H -0.65 0.44 0.15 -0.55 8.29 7.68 2rogA15 TYR 60 HA 0.00 0.10 0.76 -0.75 4.56 4.67 2rogA15 TYR 60 HB2 0.00 0.03 -0.14 -0.04 3.06 2.92 2rogA15 TYR 60 HB3 0.00 -0.11 0.02 -0.04 2.98 2.85 2rogA15 TYR 60 HD2 0.00 0.00 -0.18 -0.04 7.15 6.94 2rogA15 TYR 60 HE2 0.01 -0.03 -0.06 -0.04 6.85 6.72 2rogA15 LYS 61 H 0.08 0.42 0.28 -0.55 8.42 8.64 2rogA15 LYS 61 HA 0.04 0.07 0.58 -0.75 4.32 4.25 2rogA15 LYS 61 HB2 0.04 0.08 0.15 -0.04 1.87 2.09 2rogA15 LYS 61 HB3 0.03 -0.02 0.14 -0.04 1.79 1.90 2rogA15 LYS 61 HG2 0.01 -0.00 0.04 -0.04 1.46 1.46 2rogA15 LYS 61 HG3 0.02 0.01 0.11 -0.04 1.46 1.56 2rogA15 LYS 61 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 2rogA15 LYS 61 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 2rogA15 LYS 61 HE2 0.02 0.02 0.02 -0.04 2.99 3.00 2rogA15 LYS 61 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 2rogA15 ALA 62 H 0.04 0.23 0.26 -0.55 8.40 8.38 2rogA15 ALA 62 HA 0.04 0.18 0.77 -0.75 4.34 4.58 2rogA15 ALA 62 HB3 0.05 -0.00 -0.06 -0.04 1.41 1.36 2rogA15 GLU 63 H 0.02 0.78 0.28 -0.55 8.60 9.13 2rogA15 GLU 63 HA 0.01 0.03 0.71 -0.75 4.29 4.29 2rogA15 GLU 63 HB2 0.01 0.00 -0.25 -0.04 2.09 1.82 2rogA15 GLU 63 HB3 0.01 0.01 0.04 -0.04 1.99 2.01 2rogA15 GLU 63 HG2 0.01 -0.03 0.00 -0.04 2.34 2.28 2rogA15 GLU 63 HG3 0.01 0.14 0.04 -0.04 2.34 2.49 2rogA15 VAL 64 H 0.01 0.08 0.18 -0.55 8.24 7.95 2rogA15 VAL 64 HA 0.01 0.15 0.96 -0.75 4.13 4.50 2rogA15 VAL 64 HB 0.01 0.12 0.23 -0.04 2.12 2.43 2rogA15 VAL 64 HG13 0.01 -0.03 0.04 -0.04 0.97 0.95 2rogA15 VAL 64 HG23 0.01 -0.02 0.03 -0.04 0.95 0.93 2rogA15 LEU 65 H 0.00 0.54 0.41 -0.55 8.37 8.77 2rogA15 LEU 65 HA 0.00 0.14 0.79 -0.75 4.35 4.53 2rogA15 LEU 65 HB2 0.00 0.00 0.04 -0.04 1.64 1.64 2rogA15 LEU 65 HB3 0.00 -0.04 0.12 -0.04 1.64 1.68 2rogA15 LEU 65 HG 0.00 -0.00 -0.13 -0.04 1.64 1.47 2rogA15 LEU 65 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.84 2rogA15 LEU 65 HD23 0.00 0.04 -0.14 -0.04 0.89 0.76 2rogA15 ALA 66 H 0.00 0.14 0.07 -0.55 8.40 8.07 2rogA15 ALA 66 HA 0.00 0.18 0.45 -0.75 4.34 4.22 2rogA15 ALA 66 HB3 0.00 0.02 0.08 -0.04 1.41 1.47