============================================================================= 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. TYR 3 0.840 -5.271 9.390 6.048 -99.200 -91.000 HIS 51 0.900 2.601 14.439 -3.590 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jooA9 VAL 1 HA 0.00 -0.09 0.21 -0.75 4.13 3.49 2jooA9 VAL 1 HB 0.20 -0.01 0.04 -0.04 2.12 2.31 2jooA9 VAL 1 HG13 -0.09 -0.00 -0.17 -0.04 0.97 0.67 2jooA9 VAL 1 HG23 0.06 -0.00 0.02 -0.04 0.95 0.99 2jooA9 VAL 2 H -0.07 0.08 0.02 -0.55 8.24 7.73 2jooA9 VAL 2 HA 0.03 0.17 0.25 -0.75 4.13 3.82 2jooA9 VAL 2 HB -0.06 -0.03 0.20 -0.04 2.12 2.19 2jooA9 VAL 2 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.81 2jooA9 VAL 2 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.90 2jooA9 TYR 3 H 0.23 0.44 0.31 -0.55 8.29 8.72 2jooA9 TYR 3 HA -0.00 0.18 0.93 -0.75 4.56 4.91 2jooA9 TYR 3 HB2 0.00 0.01 0.06 -0.04 3.06 3.09 2jooA9 TYR 3 HB3 0.00 -0.05 0.05 -0.04 2.98 2.94 2jooA9 TYR 3 HD2 0.00 0.11 -0.07 -0.04 7.15 7.15 2jooA9 TYR 3 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.73 2jooA9 THR 4 H 0.11 0.21 0.18 -0.55 8.28 8.23 2jooA9 THR 4 HA 0.05 0.17 0.67 -0.75 4.39 4.52 2jooA9 THR 4 HB 0.01 0.01 0.09 -0.04 4.32 4.40 2jooA9 THR 4 HG23 0.02 0.03 -0.10 -0.04 1.22 1.12 2jooA9 ASP 5 H 0.02 0.14 0.11 -0.55 8.40 8.12 2jooA9 ASP 5 HA 0.02 0.18 0.54 -0.75 4.63 4.62 2jooA9 ASP 5 HB2 0.01 -0.03 0.03 -0.04 2.71 2.68 2jooA9 ASP 5 HB3 0.01 0.09 0.05 -0.04 2.70 2.80 2jooA9 CYS 6 H 0.01 0.18 -0.10 -0.55 8.50 8.05 2jooA9 CYS 6 HA 0.01 0.01 0.31 -0.75 4.58 4.15 2jooA9 CYS 6 HB2 0.01 0.02 -0.04 -0.04 2.97 2.91 2jooA9 CYS 6 HB3 0.01 0.06 -0.04 -0.04 2.97 2.96 2jooA9 THR 7 H -0.00 0.12 0.18 -0.55 8.28 8.03 2jooA9 THR 7 HA -0.00 0.17 0.61 -0.75 4.39 4.42 2jooA9 THR 7 HB -0.01 0.02 0.04 -0.04 4.32 4.33 2jooA9 THR 7 HG23 -0.01 -0.01 0.05 -0.04 1.22 1.22 2jooA9 GLU 8 H -0.00 0.03 -0.05 -0.55 8.60 8.03 2jooA9 GLU 8 HA -0.00 0.22 0.87 -0.75 4.29 4.62 2jooA9 GLU 8 HB2 -0.00 -0.06 -0.06 -0.04 2.09 1.93 2jooA9 GLU 8 HB3 -0.00 0.09 -0.09 -0.04 1.99 1.94 2jooA9 GLU 8 HG2 -0.00 0.05 -0.07 -0.04 2.34 2.27 2jooA9 GLU 8 HG3 -0.01 -0.04 -0.51 -0.04 2.34 1.74 2jooA9 SER 9 H 0.00 0.21 0.16 -0.55 8.46 8.29 2jooA9 SER 9 HA 0.00 0.12 0.76 -0.75 4.49 4.62 2jooA9 SER 9 HB2 0.00 0.06 0.20 -0.04 3.95 4.17 2jooA9 SER 9 HB3 0.00 0.01 0.14 -0.04 3.93 4.04 2jooA9 GLY 10 H 0.00 1.04 0.47 -0.55 8.43 9.40 2jooA9 GLY 10 HA2 0.00 -0.01 0.32 -0.51 4.01 3.82 2jooA9 GLY 10 HA3 0.00 0.20 0.88 -0.51 4.01 4.58 2jooA9 GLN 11 H 0.00 0.23 0.03 -0.55 8.47 8.18 2jooA9 GLN 11 HA 0.01 0.16 0.74 -0.75 4.36 4.51 2jooA9 GLN 11 HB2 0.00 0.16 0.05 -0.04 2.15 2.32 2jooA9 GLN 11 HB3 0.01 -0.06 -0.09 -0.04 2.02 1.83 2jooA9 GLN 11 HG2 0.00 -0.10 -0.18 -0.04 2.40 2.08 2jooA9 GLN 11 HG3 0.00 0.17 -0.20 -0.04 2.39 2.33 2jooA9 GLN 11 HE21 -0.00 -0.00 -0.14 -0.04 6.97 6.78 2jooA9 GLN 11 HE22 0.00 0.01 -0.28 -0.04 7.69 7.38 2jooA9 ASN 12 H 0.01 0.56 0.20 -0.55 8.53 8.76 2jooA9 ASN 12 HA 0.02 0.09 0.86 -0.75 4.76 4.97 2jooA9 ASN 12 HB2 0.02 0.07 -0.23 -0.04 2.88 2.70 2jooA9 ASN 12 HB3 0.01 0.17 -0.10 -0.04 2.79 2.83 2jooA9 ASN 12 HD21 0.01 0.29 0.13 -0.04 7.03 7.42 2jooA9 ASN 12 HD22 0.01 0.03 -0.31 -0.04 7.74 7.44 2jooA9 LEU 13 H 0.03 0.05 0.02 -0.55 8.37 7.92 2jooA9 LEU 13 HA 0.07 0.51 0.44 -0.75 4.35 4.62 2jooA9 LEU 13 HB2 0.02 -0.19 0.29 -0.04 1.64 1.72 2jooA9 LEU 13 HB3 0.05 0.06 0.25 -0.04 1.64 1.96 2jooA9 LEU 13 HG 0.03 -0.07 0.02 -0.04 1.64 1.58 2jooA9 LEU 13 HD13 0.02 -0.01 0.06 -0.04 0.93 0.96 2jooA9 LEU 13 HD23 0.07 0.06 0.07 -0.04 0.89 1.05 2jooA9 CYS 14 H 0.06 0.96 0.78 -0.55 8.50 9.76 2jooA9 CYS 14 HA 0.14 0.07 0.56 -0.75 4.58 4.59 2jooA9 CYS 14 HB2 0.04 -0.04 -0.19 -0.04 2.97 2.73 2jooA9 CYS 14 HB3 0.04 0.07 -0.11 -0.04 2.97 2.93 2jooA9 LEU 15 H 0.06 0.80 0.17 -0.55 8.37 8.86 2jooA9 LEU 15 HA 0.01 0.19 0.51 -0.75 4.35 4.30 2jooA9 LEU 15 HB2 0.01 0.06 -0.07 -0.04 1.64 1.60 2jooA9 LEU 15 HB3 -0.00 -0.01 -0.24 -0.04 1.64 1.34 2jooA9 LEU 15 HG 0.05 0.18 -0.41 -0.04 1.64 1.42 2jooA9 LEU 15 HD13 0.02 0.01 -0.14 -0.04 0.93 0.78 2jooA9 LEU 15 HD23 0.05 -0.04 -0.19 -0.04 0.89 0.68 2jooA9 CYS 16 H 0.02 0.41 0.13 -0.55 8.50 8.51 2jooA9 CYS 16 HA 0.01 -0.06 0.35 -0.75 4.58 4.13 2jooA9 CYS 16 HB2 0.01 0.02 0.04 -0.04 2.97 3.00 2jooA9 CYS 16 HB3 0.01 -0.02 0.18 -0.04 2.97 3.10 2jooA9 GLU 17 H 0.00 0.14 0.09 -0.55 8.60 8.29 2jooA9 GLU 17 HA 0.00 0.19 0.79 -0.75 4.29 4.52 2jooA9 GLU 17 HB2 0.00 -0.04 0.14 -0.04 2.09 2.16 2jooA9 GLU 17 HB3 -0.00 -0.08 0.05 -0.04 1.99 1.92 2jooA9 GLU 17 HG2 0.00 0.11 0.14 -0.04 2.34 2.55 2jooA9 GLU 17 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.35 2jooA9 GLY 18 H -0.00 0.16 0.13 -0.55 8.43 8.18 2jooA9 GLY 18 HA2 -0.00 0.07 0.35 -0.51 4.01 3.92 2jooA9 GLY 18 HA3 -0.00 -0.05 0.32 -0.51 4.01 3.77 2jooA9 SER 19 H -0.01 0.05 0.13 -0.55 8.46 8.09 2jooA9 SER 19 HA -0.02 0.24 0.81 -0.75 4.49 4.77 2jooA9 SER 19 HB2 -0.03 -0.00 0.17 -0.04 3.95 4.05 2jooA9 SER 19 HB3 -0.02 0.04 0.01 -0.04 3.93 3.93 2jooA9 ASN 20 H -0.01 0.94 0.10 -0.55 8.53 9.02 2jooA9 ASN 20 HA -0.02 0.08 0.59 -0.75 4.76 4.65 2jooA9 ASN 20 HB2 -0.00 -0.06 0.24 -0.04 2.88 3.01 2jooA9 ASN 20 HB3 -0.00 -0.00 -0.01 -0.04 2.79 2.74 2jooA9 ASN 20 HD21 -0.00 0.01 -0.02 -0.04 7.03 6.97 2jooA9 ASN 20 HD22 -0.00 -0.00 -0.00 -0.04 7.74 7.69 2jooA9 VAL 21 H -0.03 0.24 0.15 -0.55 8.24 8.04 2jooA9 VAL 21 HA 0.01 0.25 0.68 -0.75 4.13 4.31 2jooA9 VAL 21 HB -0.07 -0.04 0.13 -0.04 2.12 2.09 2jooA9 VAL 21 HG13 0.01 -0.00 -0.24 -0.04 0.97 0.70 2jooA9 VAL 21 HG23 -0.13 0.03 -0.12 -0.04 0.95 0.69 2jooA9 CYS 22 H 0.02 0.49 0.41 -0.55 8.50 8.87 2jooA9 CYS 22 HA 0.01 0.01 0.37 -0.75 4.58 4.22 2jooA9 CYS 22 HB2 0.02 0.04 0.23 -0.04 2.97 3.22 2jooA9 CYS 22 HB3 0.02 -0.02 -0.04 -0.04 2.97 2.89 2jooA9 GLY 23 H 0.02 0.09 -0.04 -0.55 8.43 7.95 2jooA9 GLY 23 HA2 0.04 0.14 0.66 -0.51 4.01 4.34 2jooA9 GLY 23 HA3 0.03 0.03 0.30 -0.51 4.01 3.86 2jooA9 GLN 24 H 0.02 0.19 0.13 -0.55 8.47 8.26 2jooA9 GLN 24 HA 0.01 0.08 0.45 -0.75 4.36 4.14 2jooA9 GLN 24 HB2 0.01 0.02 0.16 -0.04 2.15 2.30 2jooA9 GLN 24 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 2jooA9 GLN 24 HG2 0.01 0.05 0.03 -0.04 2.40 2.45 2jooA9 GLN 24 HG3 0.02 -0.01 -0.05 -0.04 2.39 2.31 2jooA9 GLN 24 HE21 0.02 0.03 0.04 -0.04 6.97 7.01 2jooA9 GLN 24 HE22 0.02 0.02 0.04 -0.04 7.69 7.73 2jooA9 GLY 25 H 0.01 0.16 0.27 -0.55 8.43 8.32 2jooA9 GLY 25 HA2 0.01 0.20 0.48 -0.51 4.01 4.19 2jooA9 GLY 25 HA3 0.01 0.17 0.91 -0.51 4.01 4.59 2jooA9 ASN 26 H 0.01 0.22 -0.14 -0.55 8.53 8.08 2jooA9 ASN 26 HA 0.01 0.16 0.97 -0.75 4.76 5.14 2jooA9 ASN 26 HB2 0.01 -0.07 -0.08 -0.04 2.88 2.70 2jooA9 ASN 26 HB3 0.01 0.01 -0.05 -0.04 2.79 2.72 2jooA9 ASN 26 HD21 0.01 -0.07 -0.33 -0.04 7.03 6.60 2jooA9 ASN 26 HD22 0.00 0.05 -0.20 -0.04 7.74 7.55 2jooA9 LYS 27 H 0.01 0.90 0.19 -0.55 8.42 8.96 2jooA9 LYS 27 HA 0.01 0.12 0.53 -0.75 4.32 4.23 2jooA9 LYS 27 HB2 0.01 -0.04 -0.64 -0.04 1.87 1.15 2jooA9 LYS 27 HB3 0.01 -0.04 -0.21 -0.04 1.79 1.50 2jooA9 LYS 27 HG2 0.00 -0.05 -0.32 -0.04 1.46 1.05 2jooA9 LYS 27 HG3 0.01 0.02 -0.21 -0.04 1.46 1.24 2jooA9 LYS 27 HD2 0.00 -0.04 0.04 -0.04 1.69 1.65 2jooA9 LYS 27 HD3 0.01 0.39 -0.06 -0.04 1.68 1.97 2jooA9 LYS 27 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 2jooA9 LYS 27 HE3 0.00 -0.16 -0.18 -0.04 2.99 2.62 2jooA9 CYS 28 H 0.01 0.87 0.29 -0.55 8.50 9.12 2jooA9 CYS 28 HA 0.01 0.26 0.95 -0.75 4.58 5.04 2jooA9 CYS 28 HB2 0.01 -0.08 0.04 -0.04 2.97 2.90 2jooA9 CYS 28 HB3 0.01 0.14 0.12 -0.04 2.97 3.20 2jooA9 ILE 29 H 0.00 0.72 0.35 -0.55 8.25 8.77 2jooA9 ILE 29 HA 0.00 0.01 0.87 -0.75 4.18 4.30 2jooA9 ILE 29 HB 0.00 0.07 -0.16 -0.04 1.89 1.76 2jooA9 ILE 29 HG12 0.00 0.06 -0.02 -0.04 1.49 1.50 2jooA9 ILE 29 HG13 0.00 -0.13 0.04 -0.04 1.21 1.08 2jooA9 ILE 29 HG23 0.00 0.01 -0.22 -0.04 0.93 0.68 2jooA9 ILE 29 HD13 0.00 0.01 -0.11 -0.04 0.88 0.74 2jooA9 LEU 30 H 0.00 0.14 0.01 -0.55 8.37 7.97 2jooA9 LEU 30 HA 0.00 0.12 0.55 -0.75 4.35 4.27 2jooA9 LEU 30 HB2 0.00 -0.07 0.02 -0.04 1.64 1.55 2jooA9 LEU 30 HB3 0.00 0.10 -0.01 -0.04 1.64 1.69 2jooA9 LEU 30 HG 0.00 0.00 -0.04 -0.04 1.64 1.57 2jooA9 LEU 30 HD13 0.00 -0.11 -0.49 -0.04 0.93 0.29 2jooA9 LEU 30 HD23 0.00 0.09 -0.11 -0.04 0.89 0.82 2jooA9 GLY 31 H 0.00 -0.08 -0.27 -0.55 8.43 7.54 2jooA9 GLY 31 HA2 0.00 0.30 0.41 -0.51 4.01 4.21 2jooA9 GLY 31 HA3 0.00 0.08 0.28 -0.51 4.01 3.86 2jooA9 ARG 32 H 0.00 0.43 -0.13 -0.55 8.46 8.21 2jooA9 ARG 32 HA 0.00 0.11 0.45 -0.75 4.34 4.14 2jooA9 ARG 32 HB2 0.00 0.08 -0.44 -0.04 1.90 1.50 2jooA9 ARG 32 HB3 0.00 -0.09 0.06 -0.04 1.80 1.73 2jooA9 ARG 32 HG2 0.00 -0.02 -0.04 -0.04 1.67 1.57 2jooA9 ARG 32 HG3 0.00 -0.04 -0.06 -0.04 1.67 1.53 2jooA9 ARG 32 HD2 0.00 0.02 0.17 -0.04 3.22 3.37 2jooA9 ARG 32 HD3 0.00 0.08 0.05 -0.04 3.22 3.31 2jooA9 GLY 33 H 0.00 0.22 0.05 -0.55 8.43 8.16 2jooA9 GLY 33 HA2 0.00 0.08 0.37 -0.51 4.01 3.95 2jooA9 GLY 33 HA3 0.00 0.05 0.62 -0.51 4.01 4.18 2jooA9 ASP 34 H 0.00 0.21 0.26 -0.55 8.40 8.31 2jooA9 ASP 34 HA 0.00 0.21 0.74 -0.75 4.63 4.82 2jooA9 ASP 34 HB2 0.00 0.00 0.08 -0.04 2.71 2.75 2jooA9 ASP 34 HB3 0.00 0.01 0.15 -0.04 2.70 2.82 2jooA9 SER 35 H 0.00 0.28 -0.44 -0.55 8.46 7.75 2jooA9 SER 35 HA 0.00 0.12 0.67 -0.75 4.49 4.52 2jooA9 SER 35 HB2 0.00 0.08 0.06 -0.04 3.95 4.05 2jooA9 SER 35 HB3 0.00 -0.08 -0.02 -0.04 3.93 3.79 2jooA9 LYS 36 H 0.00 0.02 0.17 -0.55 8.42 8.06 2jooA9 LYS 36 HA 0.00 0.11 0.84 -0.75 4.32 4.52 2jooA9 LYS 36 HB2 0.00 0.06 0.02 -0.04 1.87 1.91 2jooA9 LYS 36 HB3 0.00 0.10 -0.05 -0.04 1.79 1.80 2jooA9 LYS 36 HG2 0.00 0.06 -0.04 -0.04 1.46 1.43 2jooA9 LYS 36 HG3 0.00 -0.04 -0.00 -0.04 1.46 1.37 2jooA9 LYS 36 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 2jooA9 LYS 36 HD3 0.00 0.00 -0.03 -0.04 1.68 1.62 2jooA9 LYS 36 HE2 0.00 0.04 -0.03 -0.04 2.99 2.96 2jooA9 LYS 36 HE3 0.00 0.01 -0.10 -0.04 2.99 2.86 2jooA9 ASN 37 H 0.00 -0.08 0.08 -0.55 8.53 7.99 2jooA9 ASN 37 HA 0.00 0.16 0.52 -0.75 4.76 4.68 2jooA9 ASN 37 HB2 0.00 -0.02 -0.23 -0.04 2.88 2.59 2jooA9 ASN 37 HB3 0.00 -0.01 0.18 -0.04 2.79 2.92 2jooA9 ASN 37 HD21 0.01 -0.02 0.07 -0.04 7.03 7.04 2jooA9 ASN 37 HD22 0.00 -0.07 0.04 -0.04 7.74 7.67 2jooA9 GLN 38 H 0.00 0.63 0.18 -0.55 8.47 8.74 2jooA9 GLN 38 HA 0.00 0.19 0.91 -0.75 4.36 4.71 2jooA9 GLN 38 HB2 0.00 -0.12 0.03 -0.04 2.15 2.02 2jooA9 GLN 38 HB3 0.00 0.04 -0.06 -0.04 2.02 1.96 2jooA9 GLN 38 HG2 0.00 0.01 0.01 -0.04 2.40 2.38 2jooA9 GLN 38 HG3 0.00 0.02 -0.03 -0.04 2.39 2.33 2jooA9 GLN 38 HE21 0.00 -0.05 -0.14 -0.04 6.97 6.74 2jooA9 GLN 38 HE22 0.00 0.23 -0.12 -0.04 7.69 7.76 2jooA9 CYS 39 H 0.00 0.18 0.14 -0.55 8.50 8.28 2jooA9 CYS 39 HA 0.01 0.16 0.78 -0.75 4.58 4.78 2jooA9 CYS 39 HB2 0.00 -0.01 0.18 -0.04 2.97 3.10 2jooA9 CYS 39 HB3 0.00 0.04 -0.03 -0.04 2.97 2.94 2jooA9 VAL 40 H 0.00 0.72 0.26 -0.55 8.24 8.67 2jooA9 VAL 40 HA 0.00 0.14 0.86 -0.75 4.13 4.37 2jooA9 VAL 40 HB 0.00 -0.04 0.01 -0.04 2.12 2.04 2jooA9 VAL 40 HG13 0.00 0.10 -0.20 -0.04 0.97 0.83 2jooA9 VAL 40 HG23 0.00 -0.00 0.05 -0.04 0.95 0.96 2jooA9 THR 41 H 0.00 0.13 0.15 -0.55 8.28 8.01 2jooA9 THR 41 HA 0.00 0.13 0.80 -0.75 4.39 4.57 2jooA9 THR 41 HB 0.00 0.09 0.06 -0.04 4.32 4.43 2jooA9 THR 41 HG23 0.00 0.00 -0.00 -0.04 1.22 1.18 2jooA9 GLY 42 H 0.00 0.53 0.06 -0.55 8.43 8.48 2jooA9 GLY 42 HA2 0.00 0.04 0.28 -0.51 4.01 3.82 2jooA9 GLY 42 HA3 0.00 0.02 0.37 -0.51 4.01 3.89 2jooA9 GLU 43 H 0.00 0.24 -0.06 -0.55 8.60 8.23 2jooA9 GLU 43 HA 0.01 -0.05 0.58 -0.75 4.29 4.07 2jooA9 GLU 43 HB2 0.01 0.07 0.05 -0.04 2.09 2.17 2jooA9 GLU 43 HB3 0.00 0.04 -0.06 -0.04 1.99 1.94 2jooA9 GLU 43 HG2 0.00 -0.08 -0.03 -0.04 2.34 2.20 2jooA9 GLU 43 HG3 0.00 0.06 0.13 -0.04 2.34 2.49 2jooA9 GLY 44 H 0.01 0.06 0.06 -0.55 8.43 8.01 2jooA9 GLY 44 HA2 0.01 0.29 0.83 -0.51 4.01 4.62 2jooA9 GLY 44 HA3 0.01 -0.06 0.31 -0.51 4.01 3.76 2jooA9 THR 45 H 0.01 0.06 0.30 -0.55 8.28 8.11 2jooA9 THR 45 HA 0.01 0.16 0.79 -0.75 4.39 4.59 2jooA9 THR 45 HB 0.01 0.10 -0.08 -0.04 4.32 4.31 2jooA9 THR 45 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 2jooA9 PRO 46 HA 0.01 -0.05 0.56 -0.51 4.44 4.45 2jooA9 PRO 46 HB2 0.02 0.06 -0.04 -0.04 2.28 2.28 2jooA9 PRO 46 HB3 0.01 0.06 0.10 -0.04 2.02 2.14 2jooA9 PRO 46 HG2 0.02 0.07 0.08 -0.04 2.03 2.15 2jooA9 PRO 46 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 2jooA9 PRO 46 HD2 0.01 0.15 0.22 -0.04 3.68 4.02 2jooA9 PRO 46 HD3 0.01 0.14 0.18 -0.04 3.65 3.94 2jooA9 LYS 47 H -0.00 0.18 0.15 -0.55 8.42 8.19 2jooA9 LYS 47 HA -0.01 0.12 0.39 -0.75 4.32 4.07 2jooA9 LYS 47 HB2 0.00 -0.09 -0.09 -0.04 1.87 1.65 2jooA9 LYS 47 HB3 -0.02 0.06 0.12 -0.04 1.79 1.92 2jooA9 LYS 47 HG2 -0.02 0.25 -0.13 -0.04 1.46 1.52 2jooA9 LYS 47 HG3 -0.00 -0.20 -0.02 -0.04 1.46 1.20 2jooA9 LYS 47 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 2jooA9 LYS 47 HD3 0.01 -0.03 -0.26 -0.04 1.68 1.36 2jooA9 LYS 47 HE2 -0.03 0.13 -0.14 -0.04 2.99 2.91 2jooA9 LYS 47 HE3 -0.01 -0.02 -0.14 -0.04 2.99 2.78 2jooA9 PRO 48 HA -0.13 0.05 0.44 -0.51 4.44 4.29 2jooA9 PRO 48 HB2 -0.05 0.03 -0.08 -0.04 2.28 2.14 2jooA9 PRO 48 HB3 -0.05 0.01 0.03 -0.04 2.02 1.96 2jooA9 PRO 48 HG2 -0.01 0.00 0.03 -0.04 2.03 2.01 2jooA9 PRO 48 HG3 -0.00 0.06 0.03 -0.04 2.03 2.08 2jooA9 PRO 48 HD2 -0.02 0.01 0.18 -0.04 3.68 3.81 2jooA9 PRO 48 HD3 -0.01 0.51 0.44 -0.04 3.65 4.55 2jooA9 GLN 49 H -0.22 0.16 0.10 -0.55 8.47 7.96 2jooA9 GLN 49 HA -0.07 0.13 0.61 -0.75 4.36 4.28 2jooA9 GLN 49 HB2 -0.07 -0.03 0.01 -0.04 2.15 2.01 2jooA9 GLN 49 HB3 -0.06 0.08 0.02 -0.04 2.02 2.02 2jooA9 GLN 49 HG2 -0.11 0.18 -0.29 -0.04 2.40 2.14 2jooA9 GLN 49 HG3 -0.17 -0.12 0.14 -0.04 2.39 2.20 2jooA9 GLN 49 HE21 -0.08 -0.08 0.01 -0.04 6.97 6.77 2jooA9 GLN 49 HE22 -0.05 0.00 -0.00 -0.04 7.69 7.60 2jooA9 SER 50 H -0.20 0.23 0.21 -0.55 8.46 8.15 2jooA9 SER 50 HA -0.09 0.20 0.52 -0.75 4.49 4.36 2jooA9 SER 50 HB2 -0.05 0.10 -0.10 -0.04 3.95 3.86 2jooA9 SER 50 HB3 -0.05 0.01 0.01 -0.04 3.93 3.85 2jooA9 HIS 51 H 0.02 0.17 0.06 -0.55 8.41 8.11 2jooA9 HIS 51 HA -0.01 0.11 0.14 -0.75 4.63 4.11 2jooA9 HIS 51 HB2 -0.01 -0.02 -0.14 -0.04 3.26 3.05 2jooA9 HIS 51 HB3 -0.01 0.01 0.07 -0.04 3.20 3.23 2jooA9 HIS 51 HD2 -0.02 -0.06 0.09 -0.04 6.97 6.93 2jooA9 HIS 51 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.65