============================================================================= 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 -14.641 -4.396 7.529 -99.200 -91.000 TYR 60 0.840 -6.092 -4.279 -2.409 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rogA19 MET 1 HA -0.00 0.11 0.55 -0.75 4.52 4.42 2rogA19 MET 1 HB2 -0.00 -0.01 -0.04 -0.04 2.15 2.06 2rogA19 MET 1 HB3 -0.00 -0.10 0.14 -0.04 2.03 2.03 2rogA19 MET 1 HG2 -0.00 -0.01 0.08 -0.04 2.63 2.66 2rogA19 MET 1 HG3 -0.00 -0.01 -0.00 -0.04 2.56 2.50 2rogA19 MET 1 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 2rogA19 LEU 2 H -0.00 0.55 0.35 -0.55 8.37 8.72 2rogA19 LEU 2 HA -0.00 0.15 0.79 -0.75 4.35 4.54 2rogA19 LEU 2 HB2 -0.00 -0.07 -0.04 -0.04 1.64 1.49 2rogA19 LEU 2 HB3 -0.00 0.04 0.07 -0.04 1.64 1.71 2rogA19 LEU 2 HG -0.00 0.03 0.13 -0.04 1.64 1.76 2rogA19 LEU 2 HD13 -0.00 0.05 -0.22 -0.04 0.93 0.72 2rogA19 LEU 2 HD23 0.00 -0.05 -0.20 -0.04 0.89 0.60 2rogA19 LYS 3 H -0.00 0.40 0.28 -0.55 8.42 8.55 2rogA19 LYS 3 HA -0.01 0.18 0.99 -0.75 4.32 4.73 2rogA19 LYS 3 HB2 -0.01 -0.01 0.25 -0.04 1.87 2.06 2rogA19 LYS 3 HB3 -0.01 0.02 0.09 -0.04 1.79 1.85 2rogA19 LYS 3 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 2rogA19 LYS 3 HG3 -0.01 0.02 0.04 -0.04 1.46 1.47 2rogA19 LYS 3 HD2 -0.00 0.00 -0.08 -0.04 1.69 1.57 2rogA19 LYS 3 HD3 -0.00 -0.06 -0.25 -0.04 1.68 1.32 2rogA19 LYS 3 HE2 -0.00 -0.00 0.05 -0.04 2.99 3.00 2rogA19 LYS 3 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2rogA19 LEU 4 H -0.01 0.73 0.39 -0.55 8.37 8.93 2rogA19 LEU 4 HA -0.01 0.17 1.04 -0.75 4.35 4.79 2rogA19 LEU 4 HB2 -0.01 -0.01 -0.09 -0.04 1.64 1.49 2rogA19 LEU 4 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.56 2rogA19 LEU 4 HG -0.01 0.15 -0.02 -0.04 1.64 1.73 2rogA19 LEU 4 HD13 -0.00 -0.01 -0.20 -0.04 0.93 0.68 2rogA19 LEU 4 HD23 -0.03 -0.02 -0.32 -0.04 0.89 0.48 2rogA19 LYS 5 H -0.01 0.71 0.39 -0.55 8.42 8.96 2rogA19 LYS 5 HA -0.02 0.10 1.10 -0.75 4.32 4.75 2rogA19 LYS 5 HB2 -0.01 0.10 0.16 -0.04 1.87 2.08 2rogA19 LYS 5 HB3 -0.01 -0.04 -0.05 -0.04 1.79 1.65 2rogA19 LYS 5 HG2 -0.00 0.02 0.12 -0.04 1.46 1.55 2rogA19 LYS 5 HG3 -0.00 0.02 -0.11 -0.04 1.46 1.33 2rogA19 LYS 5 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.56 2rogA19 LYS 5 HD3 -0.00 -0.04 -0.08 -0.04 1.68 1.53 2rogA19 LYS 5 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.91 2rogA19 LYS 5 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 2rogA19 VAL 6 H -0.04 0.63 0.21 -0.55 8.24 8.49 2rogA19 VAL 6 HA -0.03 0.21 0.95 -0.75 4.13 4.51 2rogA19 VAL 6 HB -0.10 -0.05 -0.01 -0.04 2.12 1.92 2rogA19 VAL 6 HG13 -0.23 0.02 0.04 -0.04 0.97 0.75 2rogA19 VAL 6 HG23 -0.12 -0.02 -0.27 -0.04 0.95 0.49 2rogA19 GLU 7 H 0.02 0.69 0.37 -0.55 8.60 9.13 2rogA19 GLU 7 HA 0.01 0.16 0.70 -0.75 4.29 4.40 2rogA19 GLU 7 HB2 0.01 0.05 -0.36 -0.04 2.09 1.75 2rogA19 GLU 7 HB3 0.03 -0.06 -0.12 -0.04 1.99 1.80 2rogA19 GLU 7 HG2 0.02 -0.03 0.05 -0.04 2.34 2.33 2rogA19 GLU 7 HG3 0.01 0.05 0.07 -0.04 2.34 2.42 2rogA19 GLY 8 H 0.03 0.20 0.13 -0.55 8.43 8.24 2rogA19 GLY 8 HA2 0.04 0.02 0.36 -0.51 4.01 3.92 2rogA19 GLY 8 HA3 0.07 0.08 0.90 -0.51 4.01 4.55 2rogA19 MET 9 H 0.09 0.13 0.13 -0.55 8.47 8.28 2rogA19 MET 9 HA 0.04 0.15 0.57 -0.75 4.52 4.52 2rogA19 MET 9 HB2 0.11 0.00 0.05 -0.04 2.15 2.27 2rogA19 MET 9 HB3 0.06 -0.08 0.11 -0.04 2.03 2.08 2rogA19 MET 9 HG2 0.04 0.02 -0.00 -0.04 2.63 2.65 2rogA19 MET 9 HG3 0.06 0.00 0.07 -0.04 2.56 2.65 2rogA19 MET 9 HE3 0.03 -0.01 -0.00 -0.04 2.10 2.08 2rogA19 THR 10 H 0.03 0.17 0.01 -0.55 8.28 7.94 2rogA19 THR 10 HA 0.00 0.11 0.47 -0.75 4.39 4.21 2rogA19 THR 10 HB -0.00 0.01 -0.00 -0.04 4.32 4.28 2rogA19 THR 10 HG23 0.00 0.03 -0.13 -0.04 1.22 1.08 2rogA19 CYS 11 H -0.00 0.31 0.08 -0.55 8.50 8.34 2rogA19 CYS 11 HA -0.02 0.13 0.50 -0.75 4.58 4.43 2rogA19 CYS 11 HB2 0.04 0.16 -0.16 -0.04 2.97 2.96 2rogA19 CYS 11 HB3 0.05 -0.08 -0.09 -0.04 2.97 2.82 2rogA19 ASN 12 H -0.11 0.21 0.16 -0.55 8.53 8.24 2rogA19 ASN 12 HA -0.08 0.20 0.42 -0.75 4.76 4.55 2rogA19 ASN 12 HB2 -0.14 0.05 0.11 -0.04 2.88 2.86 2rogA19 ASN 12 HB3 -0.15 0.07 0.16 -0.04 2.79 2.83 2rogA19 ASN 12 HD21 -0.32 0.02 0.15 -0.04 7.03 6.84 2rogA19 ASN 12 HD22 -1.21 0.08 0.06 -0.04 7.74 6.63 2rogA19 HIS 13 H -0.28 0.12 -0.06 -0.55 8.41 7.64 2rogA19 HIS 13 HA 0.01 0.09 0.28 -0.75 4.63 4.25 2rogA19 HIS 13 HB2 0.02 0.03 0.00 -0.04 3.26 3.27 2rogA19 HIS 13 HB3 0.02 0.04 0.08 -0.04 3.20 3.30 2rogA19 HIS 13 HD2 0.01 0.02 0.03 -0.04 6.97 6.99 2rogA19 HIS 13 HE1 0.01 0.04 0.00 -0.04 7.75 7.75 2rogA19 CYS 14 H 0.04 0.33 -0.67 -0.55 8.50 7.66 2rogA19 CYS 14 HA 0.13 0.04 0.46 -0.75 4.58 4.45 2rogA19 CYS 14 HB2 0.01 0.28 0.11 -0.04 2.97 3.33 2rogA19 CYS 14 HB3 -0.06 -0.01 -0.03 -0.04 2.97 2.83 2rogA19 VAL 15 H 0.00 0.53 -0.10 -0.55 8.24 8.12 2rogA19 VAL 15 HA -0.02 -0.02 0.26 -0.75 4.13 3.60 2rogA19 VAL 15 HB -0.01 -0.02 0.06 -0.04 2.12 2.11 2rogA19 VAL 15 HG13 -0.03 0.04 0.04 -0.04 0.97 0.98 2rogA19 VAL 15 HG23 0.01 0.04 -0.06 -0.04 0.95 0.90 2rogA19 MET 16 H 0.06 0.32 -0.53 -0.55 8.47 7.78 2rogA19 MET 16 HA 0.04 0.08 0.48 -0.75 4.52 4.36 2rogA19 MET 16 HB2 0.07 0.11 0.13 -0.04 2.15 2.42 2rogA19 MET 16 HB3 0.04 0.00 0.02 -0.04 2.03 2.05 2rogA19 MET 16 HG2 0.10 -0.03 0.04 -0.04 2.63 2.69 2rogA19 MET 16 HG3 0.08 -0.01 0.03 -0.04 2.56 2.62 2rogA19 MET 16 HE3 0.03 0.01 -0.01 -0.04 2.10 2.09 2rogA19 ALA 17 H 0.08 0.24 -0.04 -0.55 8.40 8.14 2rogA19 ALA 17 HA 0.07 0.06 0.41 -0.75 4.34 4.12 2rogA19 ALA 17 HB3 0.15 0.02 0.10 -0.04 1.41 1.64 2rogA19 VAL 18 H 0.09 0.67 0.02 -0.55 8.24 8.47 2rogA19 VAL 18 HA 0.11 0.02 0.25 -0.75 4.13 3.75 2rogA19 VAL 18 HB -0.04 -0.01 -0.00 -0.04 2.12 2.03 2rogA19 VAL 18 HG13 -0.09 -0.00 -0.17 -0.04 0.97 0.67 2rogA19 VAL 18 HG23 -0.35 0.00 -0.06 -0.04 0.95 0.50 2rogA19 THR 19 H 0.02 0.50 -0.14 -0.55 8.28 8.10 2rogA19 THR 19 HA 0.01 -0.01 0.18 -0.75 4.39 3.82 2rogA19 THR 19 HB 0.01 0.12 0.08 -0.04 4.32 4.49 2rogA19 THR 19 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 2rogA19 LYS 20 H 0.04 0.38 -0.44 -0.55 8.42 7.84 2rogA19 LYS 20 HA 0.02 0.01 0.49 -0.75 4.32 4.09 2rogA19 LYS 20 HB2 0.03 0.02 0.13 -0.04 1.87 2.01 2rogA19 LYS 20 HB3 0.04 0.04 0.23 -0.04 1.79 2.06 2rogA19 LYS 20 HG2 0.02 0.01 -0.30 -0.04 1.46 1.15 2rogA19 LYS 20 HG3 0.02 -0.05 -0.00 -0.04 1.46 1.39 2rogA19 LYS 20 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 2rogA19 LYS 20 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.63 2rogA19 LYS 20 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 2rogA19 LYS 20 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2rogA19 ALA 21 H 0.05 0.64 0.02 -0.55 8.40 8.57 2rogA19 ALA 21 HA 0.03 0.03 0.39 -0.75 4.34 4.04 2rogA19 ALA 21 HB3 0.06 0.00 0.06 -0.04 1.41 1.48 2rogA19 LEU 22 H 0.04 0.64 -0.03 -0.55 8.37 8.47 2rogA19 LEU 22 HA 0.02 -0.03 0.16 -0.75 4.35 3.75 2rogA19 LEU 22 HB2 0.01 0.08 -0.05 -0.04 1.64 1.64 2rogA19 LEU 22 HB3 0.01 -0.09 -0.08 -0.04 1.64 1.44 2rogA19 LEU 22 HG 0.03 0.08 0.00 -0.04 1.64 1.72 2rogA19 LEU 22 HD13 -0.01 -0.04 -0.20 -0.04 0.93 0.64 2rogA19 LEU 22 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 2rogA19 LYS 23 H 0.02 0.43 -0.64 -0.55 8.42 7.67 2rogA19 LYS 23 HA 0.01 -0.06 0.36 -0.75 4.32 3.87 2rogA19 LYS 23 HB2 0.01 0.18 0.19 -0.04 1.87 2.21 2rogA19 LYS 23 HB3 0.01 0.09 0.09 -0.04 1.79 1.94 2rogA19 LYS 23 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 2rogA19 LYS 23 HG3 0.01 -0.06 0.11 -0.04 1.46 1.48 2rogA19 LYS 23 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 2rogA19 LYS 23 HD3 0.01 -0.00 0.03 -0.04 1.68 1.67 2rogA19 LYS 23 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 2rogA19 LYS 23 HE3 0.01 -0.01 0.04 -0.04 2.99 2.98 2rogA19 LYS 24 H 0.01 0.50 -0.46 -0.55 8.42 7.91 2rogA19 LYS 24 HA 0.01 0.02 0.34 -0.75 4.32 3.94 2rogA19 LYS 24 HB2 0.01 -0.09 0.10 -0.04 1.87 1.85 2rogA19 LYS 24 HB3 0.01 0.05 0.10 -0.04 1.79 1.92 2rogA19 LYS 24 HG2 0.02 0.06 -0.14 -0.04 1.46 1.36 2rogA19 LYS 24 HG3 0.01 -0.12 -0.23 -0.04 1.46 1.08 2rogA19 LYS 24 HD2 0.02 0.09 -0.02 -0.04 1.69 1.74 2rogA19 LYS 24 HD3 0.02 -0.10 -0.11 -0.04 1.68 1.45 2rogA19 LYS 24 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 2rogA19 LYS 24 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 2rogA19 VAL 25 H 0.01 0.42 -0.54 -0.55 8.24 7.58 2rogA19 VAL 25 HA 0.01 -0.03 0.29 -0.75 4.13 3.64 2rogA19 VAL 25 HB 0.00 -0.20 -0.13 -0.04 2.12 1.76 2rogA19 VAL 25 HG13 0.01 0.02 -0.05 -0.04 0.97 0.91 2rogA19 VAL 25 HG23 0.00 0.05 -0.06 -0.04 0.95 0.90 2rogA19 PRO 26 HA 0.00 0.19 0.43 -0.51 4.44 4.56 2rogA19 PRO 26 HB2 0.00 0.01 0.10 -0.04 2.28 2.34 2rogA19 PRO 26 HB3 0.00 0.09 0.11 -0.04 2.02 2.18 2rogA19 PRO 26 HG2 0.00 -0.16 0.09 -0.04 2.03 1.92 2rogA19 PRO 26 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 2rogA19 PRO 26 HD2 0.01 0.03 0.11 -0.04 3.68 3.79 2rogA19 PRO 26 HD3 0.01 0.22 0.15 -0.04 3.65 3.98 2rogA19 GLY 27 H 0.00 0.08 -0.03 -0.55 8.43 7.93 2rogA19 GLY 27 HA2 0.00 0.25 0.78 -0.51 4.01 4.53 2rogA19 GLY 27 HA3 0.00 0.01 0.36 -0.51 4.01 3.87 2rogA19 VAL 28 H 0.00 0.22 -0.28 -0.55 8.24 7.63 2rogA19 VAL 28 HA 0.00 0.19 1.00 -0.75 4.13 4.57 2rogA19 VAL 28 HB 0.00 0.00 -0.04 -0.04 2.12 2.05 2rogA19 VAL 28 HG13 0.00 -0.04 -0.31 -0.04 0.97 0.58 2rogA19 VAL 28 HG23 0.00 -0.05 -0.23 -0.04 0.95 0.63 2rogA19 GLU 29 H 0.00 0.12 -0.00 -0.55 8.60 8.17 2rogA19 GLU 29 HA 0.00 0.07 0.32 -0.75 4.29 3.92 2rogA19 GLU 29 HB2 0.00 -0.06 -0.20 -0.04 2.09 1.79 2rogA19 GLU 29 HB3 0.00 0.12 0.10 -0.04 1.99 2.17 2rogA19 GLU 29 HG2 0.00 -0.01 0.13 -0.04 2.34 2.42 2rogA19 GLU 29 HG3 0.00 0.02 0.10 -0.04 2.34 2.42 2rogA19 LYS 30 H -0.00 0.31 -0.88 -0.55 8.42 7.30 2rogA19 LYS 30 HA -0.00 0.12 0.84 -0.75 4.32 4.53 2rogA19 LYS 30 HB2 -0.00 0.17 0.22 -0.04 1.87 2.22 2rogA19 LYS 30 HB3 -0.00 -0.07 0.01 -0.04 1.79 1.70 2rogA19 LYS 30 HG2 -0.00 0.01 -0.04 -0.04 1.46 1.38 2rogA19 LYS 30 HG3 -0.00 0.03 -0.23 -0.04 1.46 1.22 2rogA19 LYS 30 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 2rogA19 LYS 30 HD3 -0.00 0.04 0.02 -0.04 1.68 1.69 2rogA19 LYS 30 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.88 2rogA19 LYS 30 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2rogA19 VAL 31 H -0.00 0.31 0.06 -0.55 8.24 8.06 2rogA19 VAL 31 HA -0.01 0.29 0.85 -0.75 4.13 4.52 2rogA19 VAL 31 HB -0.00 0.01 -0.10 -0.04 2.12 1.99 2rogA19 VAL 31 HG13 0.00 0.00 -0.15 -0.04 0.97 0.78 2rogA19 VAL 31 HG23 -0.01 -0.01 -0.21 -0.04 0.95 0.68 2rogA19 GLU 32 H -0.01 0.61 0.32 -0.55 8.60 8.97 2rogA19 GLU 32 HA -0.01 0.15 0.84 -0.75 4.29 4.52 2rogA19 GLU 32 HB2 -0.01 0.04 0.00 -0.04 2.09 2.09 2rogA19 GLU 32 HB3 -0.01 -0.00 0.12 -0.04 1.99 2.06 2rogA19 GLU 32 HG2 -0.01 -0.06 -0.32 -0.04 2.34 1.90 2rogA19 GLU 32 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 2rogA19 VAL 33 H -0.02 0.25 0.19 -0.55 8.24 8.12 2rogA19 VAL 33 HA -0.03 0.25 1.01 -0.75 4.13 4.60 2rogA19 VAL 33 HB -0.04 0.08 0.00 -0.04 2.12 2.12 2rogA19 VAL 33 HG13 -0.04 -0.00 -0.23 -0.04 0.97 0.66 2rogA19 VAL 33 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.86 2rogA19 SER 34 H -0.03 0.58 0.19 -0.55 8.46 8.65 2rogA19 SER 34 HA -0.02 0.10 0.74 -0.75 4.49 4.56 2rogA19 SER 34 HB2 -0.02 0.05 -0.01 -0.04 3.95 3.93 2rogA19 SER 34 HB3 -0.02 -0.07 0.07 -0.04 3.93 3.86 2rogA19 LEU 35 H -0.02 0.19 0.16 -0.55 8.37 8.15 2rogA19 LEU 35 HA -0.03 0.12 0.40 -0.75 4.35 4.08 2rogA19 LEU 35 HB2 -0.02 -0.03 0.10 -0.04 1.64 1.65 2rogA19 LEU 35 HB3 -0.03 0.01 0.03 -0.04 1.64 1.61 2rogA19 LEU 35 HG -0.02 0.03 0.11 -0.04 1.64 1.72 2rogA19 LEU 35 HD13 -0.02 0.00 0.03 -0.04 0.93 0.90 2rogA19 LEU 35 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.81 2rogA19 GLU 36 H -0.02 0.03 -0.08 -0.55 8.60 7.98 2rogA19 GLU 36 HA -0.02 0.14 0.63 -0.75 4.29 4.28 2rogA19 GLU 36 HB2 -0.02 -0.04 0.07 -0.04 2.09 2.06 2rogA19 GLU 36 HB3 -0.02 -0.00 -0.01 -0.04 1.99 1.92 2rogA19 GLU 36 HG2 -0.01 0.02 0.10 -0.04 2.34 2.41 2rogA19 GLU 36 HG3 -0.02 0.01 0.08 -0.04 2.34 2.37 2rogA19 LYS 37 H -0.03 0.07 -0.51 -0.55 8.42 7.40 2rogA19 LYS 37 HA -0.02 0.20 0.69 -0.75 4.32 4.44 2rogA19 LYS 37 HB2 -0.02 -0.07 -0.04 -0.04 1.87 1.71 2rogA19 LYS 37 HB3 -0.02 -0.07 0.05 -0.04 1.79 1.70 2rogA19 LYS 37 HG2 -0.02 -0.01 -0.42 -0.04 1.46 0.97 2rogA19 LYS 37 HG3 -0.01 -0.01 -0.10 -0.04 1.46 1.29 2rogA19 LYS 37 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2rogA19 LYS 37 HD3 -0.01 0.08 0.02 -0.04 1.68 1.73 2rogA19 LYS 37 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.90 2rogA19 LYS 37 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2rogA19 GLY 38 H -0.03 0.17 -0.02 -0.55 8.43 8.01 2rogA19 GLY 38 HA2 -0.06 0.15 0.74 -0.51 4.01 4.33 2rogA19 GLY 38 HA3 -0.04 0.10 0.37 -0.51 4.01 3.93 2rogA19 GLU 39 H -0.04 0.35 0.07 -0.55 8.60 8.43 2rogA19 GLU 39 HA -0.04 0.13 0.73 -0.75 4.29 4.35 2rogA19 GLU 39 HB2 -0.02 0.14 0.20 -0.04 2.09 2.37 2rogA19 GLU 39 HB3 -0.02 0.05 0.04 -0.04 1.99 2.02 2rogA19 GLU 39 HG2 -0.02 -0.14 -0.09 -0.04 2.34 2.05 2rogA19 GLU 39 HG3 -0.02 -0.08 -0.13 -0.04 2.34 2.07 2rogA19 ALA 40 H -0.03 0.79 0.39 -0.55 8.40 9.02 2rogA19 ALA 40 HA -0.03 0.16 0.91 -0.75 4.34 4.64 2rogA19 ALA 40 HB3 -0.03 0.00 -0.09 -0.04 1.41 1.25 2rogA19 LEU 41 H -0.01 0.66 0.32 -0.55 8.37 8.79 2rogA19 LEU 41 HA -0.01 0.20 1.01 -0.75 4.35 4.80 2rogA19 LEU 41 HB2 -0.01 -0.06 0.09 -0.04 1.64 1.62 2rogA19 LEU 41 HB3 -0.01 0.02 -0.02 -0.04 1.64 1.59 2rogA19 LEU 41 HG -0.01 -0.01 -0.05 -0.04 1.64 1.53 2rogA19 LEU 41 HD13 -0.01 0.03 -0.05 -0.04 0.93 0.86 2rogA19 LEU 41 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.71 2rogA19 VAL 42 H -0.01 0.66 0.28 -0.55 8.24 8.63 2rogA19 VAL 42 HA -0.00 0.29 1.06 -0.75 4.13 4.72 2rogA19 VAL 42 HB -0.00 0.00 0.11 -0.04 2.12 2.19 2rogA19 VAL 42 HG13 -0.00 0.00 -0.14 -0.04 0.97 0.79 2rogA19 VAL 42 HG23 -0.01 -0.01 -0.27 -0.04 0.95 0.62 2rogA19 GLU 43 H -0.00 0.58 0.22 -0.55 8.60 8.84 2rogA19 GLU 43 HA -0.00 0.13 0.93 -0.75 4.29 4.59 2rogA19 GLU 43 HB2 -0.00 -0.01 0.21 -0.04 2.09 2.24 2rogA19 GLU 43 HB3 -0.00 0.03 0.06 -0.04 1.99 2.04 2rogA19 GLU 43 HG2 -0.00 0.05 -0.06 -0.04 2.34 2.28 2rogA19 GLU 43 HG3 -0.00 -0.06 -0.15 -0.04 2.34 2.09 2rogA19 GLY 44 H -0.00 0.48 0.27 -0.55 8.43 8.63 2rogA19 GLY 44 HA2 0.00 0.10 0.49 -0.51 4.01 4.09 2rogA19 GLY 44 HA3 0.00 -0.05 0.54 -0.51 4.01 3.99 2rogA19 THR 45 H 0.00 0.34 0.23 -0.55 8.28 8.30 2rogA19 THR 45 HA 0.00 0.17 0.51 -0.75 4.39 4.32 2rogA19 THR 45 HB 0.00 -0.03 0.09 -0.04 4.32 4.34 2rogA19 THR 45 HG23 0.00 0.01 0.05 -0.04 1.22 1.24 2rogA19 ALA 46 H 0.00 0.01 -0.28 -0.55 8.40 7.58 2rogA19 ALA 46 HA 0.00 -0.06 0.26 -0.75 4.34 3.79 2rogA19 ALA 46 HB3 0.00 -0.00 -0.06 -0.04 1.41 1.31 2rogA19 ASP 47 H 0.00 0.03 0.16 -0.55 8.40 8.05 2rogA19 ASP 47 HA 0.00 0.23 0.45 -0.75 4.63 4.56 2rogA19 ASP 47 HB2 0.00 -0.16 0.12 -0.04 2.71 2.63 2rogA19 ASP 47 HB3 0.00 -0.05 0.08 -0.04 2.70 2.69 2rogA19 PRO 48 HA 0.00 0.13 0.27 -0.51 4.44 4.34 2rogA19 PRO 48 HB2 0.00 0.01 -0.04 -0.04 2.28 2.21 2rogA19 PRO 48 HB3 0.00 0.10 0.02 -0.04 2.02 2.09 2rogA19 PRO 48 HG2 0.00 -0.02 0.09 -0.04 2.03 2.05 2rogA19 PRO 48 HG3 0.00 0.11 0.05 -0.04 2.03 2.15 2rogA19 PRO 48 HD2 0.00 0.07 0.24 -0.04 3.68 3.95 2rogA19 PRO 48 HD3 0.00 0.31 0.19 -0.04 3.65 4.12 2rogA19 LYS 49 H 0.01 0.15 -0.18 -0.55 8.42 7.84 2rogA19 LYS 49 HA 0.01 0.11 0.46 -0.75 4.32 4.14 2rogA19 LYS 49 HB2 0.01 -0.03 0.08 -0.04 1.87 1.89 2rogA19 LYS 49 HB3 0.01 0.07 -0.06 -0.04 1.79 1.77 2rogA19 LYS 49 HG2 0.01 -0.02 0.02 -0.04 1.46 1.42 2rogA19 LYS 49 HG3 0.00 0.04 0.02 -0.04 1.46 1.49 2rogA19 LYS 49 HD2 0.01 0.03 -0.00 -0.04 1.69 1.68 2rogA19 LYS 49 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 2rogA19 LYS 49 HE2 0.00 0.02 0.01 -0.04 2.99 2.97 2rogA19 LYS 49 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 2rogA19 ALA 50 H 0.01 0.05 -0.27 -0.55 8.40 7.65 2rogA19 ALA 50 HA 0.01 0.08 0.27 -0.75 4.34 3.94 2rogA19 ALA 50 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 2rogA19 LEU 51 H 0.01 0.41 -0.28 -0.55 8.37 7.97 2rogA19 LEU 51 HA 0.02 0.05 0.25 -0.75 4.35 3.91 2rogA19 LEU 51 HB2 0.01 0.07 0.02 -0.04 1.64 1.70 2rogA19 LEU 51 HB3 0.01 -0.03 -0.13 -0.04 1.64 1.45 2rogA19 LEU 51 HG 0.01 0.09 -0.14 -0.04 1.64 1.55 2rogA19 LEU 51 HD13 0.00 -0.01 -0.19 -0.04 0.93 0.69 2rogA19 LEU 51 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 2rogA19 VAL 52 H 0.01 0.55 -0.17 -0.55 8.24 8.08 2rogA19 VAL 52 HA 0.03 -0.02 0.36 -0.75 4.13 3.75 2rogA19 VAL 52 HB 0.02 0.08 0.13 -0.04 2.12 2.31 2rogA19 VAL 52 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 2rogA19 VAL 52 HG23 0.01 -0.02 -0.16 -0.04 0.95 0.74 2rogA19 GLN 53 H 0.02 0.68 -0.12 -0.55 8.47 8.50 2rogA19 GLN 53 HA 0.02 0.00 0.36 -0.75 4.36 3.99 2rogA19 GLN 53 HB2 0.01 0.14 0.06 -0.04 2.15 2.31 2rogA19 GLN 53 HB3 0.01 0.03 -0.08 -0.04 2.02 1.94 2rogA19 GLN 53 HG2 0.01 -0.03 -0.03 -0.04 2.40 2.30 2rogA19 GLN 53 HG3 0.01 0.01 0.03 -0.04 2.39 2.40 2rogA19 GLN 53 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.86 2rogA19 GLN 53 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 2rogA19 ALA 54 H 0.03 0.40 -0.43 -0.55 8.40 7.86 2rogA19 ALA 54 HA 0.02 0.05 0.48 -0.75 4.34 4.14 2rogA19 ALA 54 HB3 0.03 0.02 0.01 -0.04 1.41 1.43 2rogA19 VAL 55 H 0.07 0.55 -0.02 -0.55 8.24 8.29 2rogA19 VAL 55 HA 0.22 0.01 0.33 -0.75 4.13 3.94 2rogA19 VAL 55 HB 0.34 -0.08 -0.05 -0.04 2.12 2.29 2rogA19 VAL 55 HG13 0.08 -0.00 -0.05 -0.04 0.97 0.95 2rogA19 VAL 55 HG23 0.08 0.05 -0.04 -0.04 0.95 1.00 2rogA19 GLU 56 H 0.06 0.52 -0.29 -0.55 8.60 8.34 2rogA19 GLU 56 HA 0.03 0.21 0.46 -0.75 4.29 4.23 2rogA19 GLU 56 HB2 0.03 0.12 0.11 -0.04 2.09 2.31 2rogA19 GLU 56 HB3 0.01 0.06 -0.02 -0.04 1.99 2.00 2rogA19 GLU 56 HG2 0.03 -0.01 0.13 -0.04 2.34 2.46 2rogA19 GLU 56 HG3 0.02 -0.06 0.03 -0.04 2.34 2.29 2rogA19 GLU 57 H 0.00 0.44 -0.58 -0.55 8.60 7.92 2rogA19 GLU 57 HA -0.04 0.03 0.45 -0.75 4.29 3.99 2rogA19 GLU 57 HB2 -0.01 0.12 0.08 -0.04 2.09 2.24 2rogA19 GLU 57 HB3 -0.02 -0.08 0.10 -0.04 1.99 1.95 2rogA19 GLU 57 HG2 -0.01 -0.07 0.02 -0.04 2.34 2.24 2rogA19 GLU 57 HG3 0.00 0.27 0.14 -0.04 2.34 2.71 2rogA19 GLU 58 H -0.17 0.42 -0.21 -0.55 8.60 8.09 2rogA19 GLU 58 HA -0.15 0.13 0.73 -0.75 4.29 4.25 2rogA19 GLU 58 HB2 -0.76 0.05 0.13 -0.04 2.09 1.47 2rogA19 GLU 58 HB3 -0.43 -0.06 -0.06 -0.04 1.99 1.39 2rogA19 GLU 58 HG2 0.05 -0.10 -0.08 -0.04 2.34 2.17 2rogA19 GLU 58 HG3 -0.05 0.04 -0.04 -0.04 2.34 2.25 2rogA19 GLY 59 H -0.61 0.06 0.12 -0.55 8.43 7.46 2rogA19 GLY 59 HA2 -0.16 0.08 0.25 -0.51 4.01 3.67 2rogA19 GLY 59 HA3 -0.22 0.08 0.62 -0.51 4.01 3.97 2rogA19 TYR 60 H -0.40 0.14 0.24 -0.55 8.29 7.72 2rogA19 TYR 60 HA 0.00 0.11 0.77 -0.75 4.56 4.69 2rogA19 TYR 60 HB2 0.00 0.14 0.22 -0.04 3.06 3.38 2rogA19 TYR 60 HB3 0.01 -0.06 0.12 -0.04 2.98 3.01 2rogA19 TYR 60 HD2 0.01 0.02 -0.18 -0.04 7.15 6.95 2rogA19 TYR 60 HE2 0.01 -0.01 0.01 -0.04 6.85 6.81 2rogA19 LYS 61 H 0.15 0.57 0.32 -0.55 8.42 8.90 2rogA19 LYS 61 HA 0.09 0.21 0.88 -0.75 4.32 4.74 2rogA19 LYS 61 HB2 0.05 -0.00 -0.08 -0.04 1.87 1.79 2rogA19 LYS 61 HB3 0.04 -0.05 -0.05 -0.04 1.79 1.69 2rogA19 LYS 61 HG2 0.03 -0.05 0.17 -0.04 1.46 1.58 2rogA19 LYS 61 HG3 0.03 0.06 0.08 -0.04 1.46 1.59 2rogA19 LYS 61 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 2rogA19 LYS 61 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 2rogA19 LYS 61 HE2 0.02 0.02 0.00 -0.04 2.99 2.98 2rogA19 LYS 61 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2rogA19 ALA 62 H 0.04 0.30 0.24 -0.55 8.40 8.43 2rogA19 ALA 62 HA 0.01 0.26 0.77 -0.75 4.34 4.62 2rogA19 ALA 62 HB3 0.02 -0.00 -0.05 -0.04 1.41 1.33 2rogA19 GLU 63 H 0.00 0.65 0.39 -0.55 8.60 9.10 2rogA19 GLU 63 HA 0.01 0.09 0.69 -0.75 4.29 4.32 2rogA19 GLU 63 HB2 0.00 0.00 -0.02 -0.04 2.09 2.04 2rogA19 GLU 63 HB3 0.00 0.02 0.02 -0.04 1.99 2.00 2rogA19 GLU 63 HG2 0.01 0.04 0.02 -0.04 2.34 2.36 2rogA19 GLU 63 HG3 0.01 -0.03 -0.36 -0.04 2.34 1.91 2rogA19 VAL 64 H 0.00 0.21 0.18 -0.55 8.24 8.08 2rogA19 VAL 64 HA -0.00 0.22 1.11 -0.75 4.13 4.71 2rogA19 VAL 64 HB 0.00 -0.02 -0.07 -0.04 2.12 1.99 2rogA19 VAL 64 HG13 -0.00 0.03 -0.15 -0.04 0.97 0.80 2rogA19 VAL 64 HG23 0.00 0.00 -0.17 -0.04 0.95 0.74 2rogA19 LEU 65 H -0.00 0.77 0.35 -0.55 8.37 8.94 2rogA19 LEU 65 HA -0.00 0.06 0.73 -0.75 4.35 4.38 2rogA19 LEU 65 HB2 -0.00 -0.01 0.12 -0.04 1.64 1.71 2rogA19 LEU 65 HB3 -0.00 -0.01 0.34 -0.04 1.64 1.93 2rogA19 LEU 65 HG -0.00 0.00 0.06 -0.04 1.64 1.66 2rogA19 LEU 65 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 2rogA19 LEU 65 HD23 -0.00 0.02 -0.12 -0.04 0.89 0.75 2rogA19 ALA 66 H -0.00 0.17 0.12 -0.55 8.40 8.14 2rogA19 ALA 66 HA -0.00 0.13 0.28 -0.75 4.34 4.00 2rogA19 ALA 66 HB3 0.00 0.02 0.10 -0.04 1.41 1.49