============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 7 0.840 -3.625 -10.810 -4.514 -99.200 -91.000 PHE 9 1.000 -9.365 -2.706 -3.794 -99.200 -91.000 PHE 19 1.000 -4.041 -1.621 -4.811 -99.200 -91.000 TRP 36 1.040 -9.429 -1.164 5.074 -99.200 -91.000 TRP6 36 1.020 -9.900 -1.074 2.748 -99.200 -91.000 TYR 37 0.840 -0.805 -1.456 5.706 -99.200 -91.000 PHE 47 1.000 -7.278 5.606 4.832 -99.200 -91.000 TYR 52 0.840 -7.436 -6.876 -2.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gbqA9 MET 1 H -0.07 0.00 0.15 -0.55 8.47 8.00 2gbqA9 MET 1 HA -0.07 -0.08 0.25 -0.75 4.52 3.87 2gbqA9 MET 1 HB2 -0.12 -0.03 0.02 -0.04 2.15 1.97 2gbqA9 MET 1 HB3 -0.14 0.05 0.13 -0.04 2.03 2.04 2gbqA9 MET 1 HG2 -0.15 0.21 -0.58 -0.04 2.63 2.07 2gbqA9 MET 1 HG3 -0.14 -0.15 -0.49 -0.04 2.56 1.74 2gbqA9 MET 1 HE3 -0.29 -0.02 -0.10 -0.04 2.10 1.64 2gbqA9 GLU 2 H -0.06 0.26 0.18 -0.55 8.60 8.44 2gbqA9 GLU 2 HA -0.05 0.04 0.66 -0.75 4.29 4.19 2gbqA9 GLU 2 HB2 -0.04 -0.10 0.14 -0.04 2.09 2.05 2gbqA9 GLU 2 HB3 -0.04 0.21 0.15 -0.04 1.99 2.27 2gbqA9 GLU 2 HG2 -0.04 0.02 -0.20 -0.04 2.34 2.08 2gbqA9 GLU 2 HG3 -0.03 -0.02 -0.02 -0.04 2.34 2.22 2gbqA9 ALA 3 H -0.06 0.33 0.40 -0.55 8.40 8.53 2gbqA9 ALA 3 HA -0.08 0.46 0.55 -0.75 4.34 4.52 2gbqA9 ALA 3 HB3 -0.10 -0.05 -0.08 -0.04 1.41 1.14 2gbqA9 ILE 4 H -0.07 0.31 0.22 -0.55 8.25 8.16 2gbqA9 ILE 4 HA -0.07 0.36 0.96 -0.75 4.18 4.68 2gbqA9 ILE 4 HB -0.05 -0.10 0.12 -0.04 1.89 1.82 2gbqA9 ILE 4 HG12 -0.04 0.04 -0.19 -0.04 1.49 1.26 2gbqA9 ILE 4 HG13 -0.05 0.09 -0.73 -0.04 1.21 0.48 2gbqA9 ILE 4 HG23 -0.04 0.01 -0.22 -0.04 0.93 0.63 2gbqA9 ILE 4 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.67 2gbqA9 ALA 5 H -0.10 0.60 0.18 -0.55 8.40 8.53 2gbqA9 ALA 5 HA -0.20 0.06 0.54 -0.75 4.34 3.99 2gbqA9 ALA 5 HB3 -0.07 -0.01 0.08 -0.04 1.41 1.37 2gbqA9 LYS 6 H 0.05 0.56 0.55 -0.55 8.42 9.04 2gbqA9 LYS 6 HA -0.15 0.09 0.51 -0.75 4.32 4.02 2gbqA9 LYS 6 HB2 0.07 0.12 -0.08 -0.04 1.87 1.94 2gbqA9 LYS 6 HB3 -0.39 -0.04 0.02 -0.04 1.79 1.34 2gbqA9 LYS 6 HG2 -0.07 0.01 -0.13 -0.04 1.46 1.23 2gbqA9 LYS 6 HG3 -0.01 -0.06 -0.10 -0.04 1.46 1.25 2gbqA9 LYS 6 HD2 -0.08 -0.03 -0.07 -0.04 1.69 1.48 2gbqA9 LYS 6 HD3 -0.03 -0.05 -0.12 -0.04 1.68 1.44 2gbqA9 LYS 6 HE2 0.05 0.16 -0.43 -0.04 2.99 2.73 2gbqA9 LYS 6 HE3 0.13 0.02 -0.15 -0.04 2.99 2.95 2gbqA9 TYR 7 H 0.30 0.26 0.09 -0.55 8.29 8.39 2gbqA9 TYR 7 HA 0.09 0.15 0.75 -0.75 4.56 4.79 2gbqA9 TYR 7 HB2 0.09 -0.01 -0.06 -0.04 3.06 3.04 2gbqA9 TYR 7 HB3 0.07 -0.02 0.12 -0.04 2.98 3.11 2gbqA9 TYR 7 HD2 -0.10 0.01 0.01 -0.04 7.15 7.03 2gbqA9 TYR 7 HE2 -0.11 0.02 -0.04 -0.04 6.85 6.68 2gbqA9 ASP 8 H 0.30 0.19 0.18 -0.55 8.40 8.52 2gbqA9 ASP 8 HA 0.23 -0.01 0.78 -0.75 4.63 4.88 2gbqA9 ASP 8 HB2 0.15 0.03 0.19 -0.04 2.71 3.05 2gbqA9 ASP 8 HB3 0.10 0.08 0.07 -0.04 2.70 2.90 2gbqA9 PHE 9 H -0.04 0.66 0.38 -0.55 8.34 8.79 2gbqA9 PHE 9 HA -0.16 0.13 0.78 -0.75 4.62 4.62 2gbqA9 PHE 9 HB2 -0.30 0.04 -0.27 -0.04 3.15 2.59 2gbqA9 PHE 9 HB3 -1.81 -0.02 -0.01 -0.04 3.06 1.18 2gbqA9 PHE 9 HD2 -0.45 0.09 -0.04 -0.04 7.28 6.83 2gbqA9 PHE 9 HE2 -0.10 -0.03 -0.06 -0.04 7.38 7.15 2gbqA9 PHE 9 HZ 0.03 -0.04 -0.06 -0.04 7.32 7.21 2gbqA9 LYS 10 H -1.11 0.23 0.08 -0.55 8.42 7.07 2gbqA9 LYS 10 HA -0.39 0.04 0.88 -0.75 4.32 4.10 2gbqA9 LYS 10 HB2 -0.32 -0.00 0.10 -0.04 1.87 1.61 2gbqA9 LYS 10 HB3 -0.24 0.11 0.01 -0.04 1.79 1.62 2gbqA9 LYS 10 HG2 -0.18 -0.02 -0.43 -0.04 1.46 0.80 2gbqA9 LYS 10 HG3 -0.12 0.02 -0.08 -0.04 1.46 1.23 2gbqA9 LYS 10 HD2 -0.11 0.03 -0.00 -0.04 1.69 1.57 2gbqA9 LYS 10 HD3 -0.13 -0.03 0.08 -0.04 1.68 1.56 2gbqA9 LYS 10 HE2 -0.05 0.00 -0.06 -0.04 2.99 2.85 2gbqA9 LYS 10 HE3 -0.05 -0.00 -0.05 -0.04 2.99 2.85 2gbqA9 ALA 11 H -0.31 0.08 -0.09 -0.55 8.40 7.53 2gbqA9 ALA 11 HA -0.14 0.02 0.28 -0.75 4.34 3.74 2gbqA9 ALA 11 HB3 0.02 -0.05 -0.29 -0.04 1.41 1.05 2gbqA9 THR 12 H 0.02 0.03 0.13 -0.55 8.28 7.91 2gbqA9 THR 12 HA -0.07 0.24 0.63 -0.75 4.39 4.42 2gbqA9 THR 12 HB -0.04 0.08 0.04 -0.04 4.32 4.36 2gbqA9 THR 12 HG23 0.05 0.03 0.01 -0.04 1.22 1.26 2gbqA9 ALA 13 H -0.01 -0.17 -0.06 -0.55 8.40 7.62 2gbqA9 ALA 13 HA 0.01 -0.19 0.43 -0.75 4.34 3.84 2gbqA9 ALA 13 HB3 -0.01 0.07 -0.00 -0.04 1.41 1.43 2gbqA9 ASP 14 H -0.02 -0.13 0.17 -0.55 8.40 7.88 2gbqA9 ASP 14 HA -0.05 0.27 0.66 -0.75 4.63 4.76 2gbqA9 ASP 14 HB2 -0.10 0.07 -0.24 -0.04 2.71 2.40 2gbqA9 ASP 14 HB3 -0.16 -0.06 -0.02 -0.04 2.70 2.41 2gbqA9 ASP 15 H 0.02 0.10 0.08 -0.55 8.40 8.05 2gbqA9 ASP 15 HA 0.07 0.14 0.28 -0.75 4.63 4.37 2gbqA9 ASP 15 HB2 0.14 0.04 0.24 -0.04 2.71 3.08 2gbqA9 ASP 15 HB3 0.03 0.12 0.26 -0.04 2.70 3.08 2gbqA9 GLU 16 H 0.07 -0.34 0.23 -0.55 8.60 8.01 2gbqA9 GLU 16 HA 0.29 0.12 0.78 -0.75 4.29 4.73 2gbqA9 GLU 16 HB2 0.10 -0.38 0.16 -0.04 2.09 1.93 2gbqA9 GLU 16 HB3 0.27 0.21 0.06 -0.04 1.99 2.49 2gbqA9 GLU 16 HG2 0.39 0.17 -0.10 -0.04 2.34 2.76 2gbqA9 GLU 16 HG3 0.03 -0.03 -0.13 -0.04 2.34 2.16 2gbqA9 LEU 17 H 0.26 0.50 0.16 -0.55 8.37 8.74 2gbqA9 LEU 17 HA 0.08 0.06 0.68 -0.75 4.35 4.42 2gbqA9 LEU 17 HB2 0.09 -0.03 0.11 -0.04 1.64 1.78 2gbqA9 LEU 17 HB3 0.09 0.04 -0.20 -0.04 1.64 1.54 2gbqA9 LEU 17 HG 0.10 0.17 -0.12 -0.04 1.64 1.74 2gbqA9 LEU 17 HD13 0.12 0.00 -0.32 -0.04 0.93 0.69 2gbqA9 LEU 17 HD23 0.21 -0.00 -0.25 -0.04 0.89 0.81 2gbqA9 SER 18 H 0.05 0.15 0.15 -0.55 8.46 8.26 2gbqA9 SER 18 HA -0.17 0.04 0.49 -0.75 4.49 4.09 2gbqA9 SER 18 HB2 0.00 0.03 0.04 -0.04 3.95 3.99 2gbqA9 SER 18 HB3 -0.09 0.17 0.17 -0.04 3.93 4.14 2gbqA9 PHE 19 H -0.30 0.60 0.33 -0.55 8.34 8.41 2gbqA9 PHE 19 HA 0.07 0.07 0.50 -0.75 4.62 4.51 2gbqA9 PHE 19 HB2 0.10 -0.01 0.04 -0.04 3.15 3.23 2gbqA9 PHE 19 HB3 0.10 0.12 -0.06 -0.04 3.06 3.17 2gbqA9 PHE 19 HD2 0.17 0.10 -0.35 -0.04 7.28 7.16 2gbqA9 PHE 19 HE2 0.24 0.06 -0.08 -0.04 7.38 7.56 2gbqA9 PHE 19 HZ -0.11 -0.04 -0.10 -0.04 7.32 7.04 2gbqA9 LYS 20 H 0.25 0.19 0.17 -0.55 8.42 8.48 2gbqA9 LYS 20 HA 0.15 0.07 0.94 -0.75 4.32 4.72 2gbqA9 LYS 20 HB2 0.08 0.09 -0.01 -0.04 1.87 1.99 2gbqA9 LYS 20 HB3 0.08 0.02 0.01 -0.04 1.79 1.86 2gbqA9 LYS 20 HG2 0.11 -0.08 0.08 -0.04 1.46 1.52 2gbqA9 LYS 20 HG3 0.10 0.00 -0.05 -0.04 1.46 1.47 2gbqA9 LYS 20 HD2 0.05 0.06 -0.07 -0.04 1.69 1.69 2gbqA9 LYS 20 HD3 0.05 0.00 -0.03 -0.04 1.68 1.66 2gbqA9 LYS 20 HE2 0.06 -0.03 -0.01 -0.04 2.99 2.96 2gbqA9 LYS 20 HE3 0.05 0.02 -0.06 -0.04 2.99 2.96 2gbqA9 ARG 21 H 0.18 0.03 -0.08 -0.55 8.46 8.04 2gbqA9 ARG 21 HA 0.16 0.11 -0.03 -0.75 4.34 3.82 2gbqA9 ARG 21 HB2 0.12 -0.19 -0.20 -0.04 1.90 1.60 2gbqA9 ARG 21 HB3 0.06 -0.02 0.06 -0.04 1.80 1.86 2gbqA9 ARG 21 HG2 -0.05 0.12 -0.46 -0.04 1.67 1.24 2gbqA9 ARG 21 HG3 -0.06 0.02 -0.03 -0.04 1.67 1.56 2gbqA9 ARG 21 HD2 -0.01 -0.08 -0.03 -0.04 3.22 3.07 2gbqA9 ARG 21 HD3 -0.01 0.02 -0.27 -0.04 3.22 2.92 2gbqA9 GLY 22 H 0.07 0.20 0.33 -0.55 8.43 8.48 2gbqA9 GLY 22 HA2 -0.00 0.04 0.32 -0.51 4.01 3.86 2gbqA9 GLY 22 HA3 0.02 0.10 0.79 -0.51 4.01 4.41 2gbqA9 ASP 23 H 0.08 0.32 0.27 -0.55 8.40 8.53 2gbqA9 ASP 23 HA 0.03 0.09 0.61 -0.75 4.63 4.61 2gbqA9 ASP 23 HB2 0.09 -0.07 0.10 -0.04 2.71 2.78 2gbqA9 ASP 23 HB3 0.05 0.07 0.01 -0.04 2.70 2.79 2gbqA9 ILE 24 H 0.01 0.13 0.24 -0.55 8.25 8.08 2gbqA9 ILE 24 HA -0.03 0.35 1.03 -0.75 4.18 4.77 2gbqA9 ILE 24 HB -0.01 -0.09 0.24 -0.04 1.89 1.99 2gbqA9 ILE 24 HG12 -0.02 0.07 0.00 -0.04 1.49 1.51 2gbqA9 ILE 24 HG13 -0.01 0.04 0.01 -0.04 1.21 1.21 2gbqA9 ILE 24 HG23 -0.02 0.02 0.01 -0.04 0.93 0.90 2gbqA9 ILE 24 HD13 -0.01 -0.02 0.04 -0.04 0.88 0.85 2gbqA9 LEU 25 H -0.05 0.69 0.26 -0.55 8.37 8.72 2gbqA9 LEU 25 HA -0.02 0.31 0.93 -0.75 4.35 4.82 2gbqA9 LEU 25 HB2 -0.08 -0.02 -0.13 -0.04 1.64 1.37 2gbqA9 LEU 25 HB3 -0.04 -0.13 -0.02 -0.04 1.64 1.41 2gbqA9 LEU 25 HG -0.03 0.05 -0.36 -0.04 1.64 1.27 2gbqA9 LEU 25 HD13 -0.18 0.03 -0.31 -0.04 0.93 0.43 2gbqA9 LEU 25 HD23 -0.12 -0.00 -0.24 -0.04 0.89 0.49 2gbqA9 LYS 26 H -0.03 0.22 0.23 -0.55 8.42 8.29 2gbqA9 LYS 26 HA -0.05 0.31 0.98 -0.75 4.32 4.82 2gbqA9 LYS 26 HB2 -0.02 0.10 -0.06 -0.04 1.87 1.84 2gbqA9 LYS 26 HB3 -0.02 -0.09 0.22 -0.04 1.79 1.87 2gbqA9 LYS 26 HG2 -0.03 -0.08 -0.11 -0.04 1.46 1.20 2gbqA9 LYS 26 HG3 -0.04 0.10 -0.14 -0.04 1.46 1.34 2gbqA9 LYS 26 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.58 2gbqA9 LYS 26 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 2gbqA9 LYS 26 HE2 -0.03 0.05 -0.03 -0.04 2.99 2.95 2gbqA9 LYS 26 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.92 2gbqA9 VAL 27 H -0.08 0.50 0.14 -0.55 8.24 8.25 2gbqA9 VAL 27 HA -0.07 0.14 0.79 -0.75 4.13 4.23 2gbqA9 VAL 27 HB -0.19 0.06 0.13 -0.04 2.12 2.08 2gbqA9 VAL 27 HG13 -0.29 0.03 -0.10 -0.04 0.97 0.57 2gbqA9 VAL 27 HG23 -0.14 -0.03 -0.17 -0.04 0.95 0.57 2gbqA9 LEU 28 H -0.06 0.34 0.53 -0.55 8.37 8.64 2gbqA9 LEU 28 HA -0.04 0.11 0.60 -0.75 4.35 4.26 2gbqA9 LEU 28 HB2 -0.04 0.07 0.10 -0.04 1.64 1.73 2gbqA9 LEU 28 HB3 -0.04 -0.01 0.09 -0.04 1.64 1.63 2gbqA9 LEU 28 HG -0.03 0.01 0.06 -0.04 1.64 1.64 2gbqA9 LEU 28 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 2gbqA9 LEU 28 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 2gbqA9 ASN 29 H -0.06 0.34 0.28 -0.55 8.53 8.55 2gbqA9 ASN 29 HA -0.02 0.16 0.58 -0.75 4.76 4.73 2gbqA9 ASN 29 HB2 -0.04 -0.05 -0.08 -0.04 2.88 2.67 2gbqA9 ASN 29 HB3 0.01 0.00 0.04 -0.04 2.79 2.79 2gbqA9 ASN 29 HD21 -0.01 -0.06 -0.11 -0.04 7.03 6.81 2gbqA9 ASN 29 HD22 -0.00 0.01 -0.05 -0.04 7.74 7.65 2gbqA9 GLU 30 H 0.04 0.35 0.22 -0.55 8.60 8.67 2gbqA9 GLU 30 HA 0.16 0.00 0.59 -0.75 4.29 4.29 2gbqA9 GLU 30 HB2 0.31 0.11 0.12 -0.04 2.09 2.58 2gbqA9 GLU 30 HB3 0.19 -0.02 -0.07 -0.04 1.99 2.06 2gbqA9 GLU 30 HG2 0.05 -0.08 -0.03 -0.04 2.34 2.24 2gbqA9 GLU 30 HG3 0.10 0.13 -0.11 -0.04 2.34 2.42 2gbqA9 GLU 31 H 0.24 0.17 0.14 -0.55 8.60 8.61 2gbqA9 GLU 31 HA 0.12 0.21 0.73 -0.75 4.29 4.59 2gbqA9 GLU 31 HB2 0.29 0.05 0.06 -0.04 2.09 2.44 2gbqA9 GLU 31 HB3 0.21 0.03 0.15 -0.04 1.99 2.34 2gbqA9 GLU 31 HG2 0.08 -0.06 0.15 -0.04 2.34 2.47 2gbqA9 GLU 31 HG3 0.10 0.12 0.15 -0.04 2.34 2.66 2gbqA9 CYS 32 H 0.09 0.08 0.18 -0.55 8.50 8.30 2gbqA9 CYS 32 HA 0.06 0.15 0.45 -0.75 4.58 4.50 2gbqA9 CYS 32 HB2 0.05 -0.04 0.09 -0.04 2.97 3.02 2gbqA9 CYS 32 HB3 0.04 0.04 0.05 -0.04 2.97 3.06 2gbqA9 ASP 33 H 0.10 -0.07 -0.07 -0.55 8.40 7.81 2gbqA9 ASP 33 HA 0.08 0.11 0.49 -0.75 4.63 4.55 2gbqA9 ASP 33 HB2 0.18 -0.00 0.08 -0.04 2.71 2.93 2gbqA9 ASP 33 HB3 0.19 -0.01 -0.04 -0.04 2.70 2.80 2gbqA9 GLN 34 H 0.06 0.22 0.02 -0.55 8.47 8.23 2gbqA9 GLN 34 HA -0.01 0.15 0.76 -0.75 4.36 4.51 2gbqA9 GLN 34 HB2 0.04 0.12 0.01 -0.04 2.15 2.27 2gbqA9 GLN 34 HB3 0.02 -0.00 0.22 -0.04 2.02 2.22 2gbqA9 GLN 34 HG2 -0.02 -0.02 0.07 -0.04 2.40 2.39 2gbqA9 GLN 34 HG3 0.00 0.01 0.01 -0.04 2.39 2.37 2gbqA9 GLN 34 HE21 0.04 0.02 -0.01 -0.04 6.97 6.98 2gbqA9 GLN 34 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 2gbqA9 ASN 35 H -0.11 0.19 -0.09 -0.55 8.53 7.98 2gbqA9 ASN 35 HA -0.28 0.03 0.41 -0.75 4.76 4.17 2gbqA9 ASN 35 HB2 0.22 -0.06 -0.25 -0.04 2.88 2.75 2gbqA9 ASN 35 HB3 -0.07 -0.01 -0.02 -0.04 2.79 2.65 2gbqA9 ASN 35 HD21 0.15 -0.06 -0.07 -0.04 7.03 7.01 2gbqA9 ASN 35 HD22 0.05 0.03 0.02 -0.04 7.74 7.81 2gbqA9 TRP 36 H 0.10 0.18 -0.03 -0.55 7.97 7.67 2gbqA9 TRP 36 HA -0.07 0.23 0.94 -0.75 4.62 4.96 2gbqA9 TRP 36 HB2 0.10 -0.06 0.02 -0.04 3.23 3.26 2gbqA9 TRP 36 HB3 0.28 0.09 -0.03 -0.04 3.23 3.53 2gbqA9 TRP 36 HD1 -0.04 -0.08 -0.29 -0.04 7.22 6.77 2gbqA9 TRP 36 HE1 -0.03 0.03 -0.10 -0.04 10.20 10.05 2gbqA9 TRP 36 HE3 0.17 0.00 -0.32 -0.04 7.59 7.40 2gbqA9 TRP 36 HZ2 -0.02 0.03 -0.05 -0.04 7.44 7.36 2gbqA9 TRP 36 HZ3 0.14 0.01 -0.17 -0.04 7.13 7.06 2gbqA9 TRP 36 HH2 0.05 0.01 -0.05 -0.04 7.19 7.16 2gbqA9 TYR 37 H 0.09 0.62 0.28 -0.55 8.29 8.73 2gbqA9 TYR 37 HA 0.10 0.14 0.87 -0.75 4.56 4.91 2gbqA9 TYR 37 HB2 0.01 0.02 -0.06 -0.04 3.06 2.99 2gbqA9 TYR 37 HB3 -0.01 0.03 0.07 -0.04 2.98 3.02 2gbqA9 TYR 37 HD2 -0.01 0.05 -0.12 -0.04 7.15 7.03 2gbqA9 TYR 37 HE2 -0.02 0.06 -0.15 -0.04 6.85 6.70 2gbqA9 LYS 38 H 0.06 0.52 0.28 -0.55 8.42 8.73 2gbqA9 LYS 38 HA -0.29 0.20 0.73 -0.75 4.32 4.22 2gbqA9 LYS 38 HB2 -0.88 -0.04 -0.24 -0.04 1.87 0.67 2gbqA9 LYS 38 HB3 -0.23 0.02 -0.02 -0.04 1.79 1.52 2gbqA9 LYS 38 HG2 -0.21 -0.01 -0.19 -0.04 1.46 1.01 2gbqA9 LYS 38 HG3 -0.52 -0.01 -0.18 -0.04 1.46 0.72 2gbqA9 LYS 38 HD2 -0.55 -0.02 -0.13 -0.04 1.69 0.94 2gbqA9 LYS 38 HD3 -0.18 -0.03 -0.14 -0.04 1.68 1.29 2gbqA9 LYS 38 HE2 -0.07 -0.01 -0.12 -0.04 2.99 2.75 2gbqA9 LYS 38 HE3 -0.08 0.05 -0.13 -0.04 2.99 2.78 2gbqA9 ALA 39 H -0.02 0.63 0.28 -0.55 8.40 8.74 2gbqA9 ALA 39 HA -0.04 0.24 1.05 -0.75 4.34 4.83 2gbqA9 ALA 39 HB3 -0.02 -0.05 -0.26 -0.04 1.41 1.04 2gbqA9 GLU 40 H -0.02 0.30 0.34 -0.55 8.60 8.68 2gbqA9 GLU 40 HA 0.01 0.16 0.92 -0.75 4.29 4.63 2gbqA9 GLU 40 HB2 -0.01 0.03 0.05 -0.04 2.09 2.12 2gbqA9 GLU 40 HB3 -0.01 0.01 0.21 -0.04 1.99 2.16 2gbqA9 GLU 40 HG2 0.01 -0.05 -0.24 -0.04 2.34 2.02 2gbqA9 GLU 40 HG3 0.01 -0.02 -0.09 -0.04 2.34 2.20 2gbqA9 LEU 41 H 0.04 0.58 0.20 -0.55 8.37 8.64 2gbqA9 LEU 41 HA 0.03 0.05 0.65 -0.75 4.35 4.33 2gbqA9 LEU 41 HB2 0.10 0.07 -0.03 -0.04 1.64 1.74 2gbqA9 LEU 41 HB3 0.09 0.04 -0.18 -0.04 1.64 1.54 2gbqA9 LEU 41 HG 0.04 0.01 -0.21 -0.04 1.64 1.45 2gbqA9 LEU 41 HD13 0.17 0.01 -0.11 -0.04 0.93 0.97 2gbqA9 LEU 41 HD23 0.05 -0.01 0.05 -0.04 0.89 0.94 2gbqA9 ASN 42 H 0.03 0.20 0.15 -0.55 8.53 8.37 2gbqA9 ASN 42 HA 0.03 0.05 0.35 -0.75 4.76 4.44 2gbqA9 ASN 42 HB2 0.06 -0.04 -0.40 -0.04 2.88 2.45 2gbqA9 ASN 42 HB3 0.05 0.11 0.03 -0.04 2.79 2.94 2gbqA9 ASN 42 HD21 0.06 -0.02 -0.01 -0.04 7.03 7.02 2gbqA9 ASN 42 HD22 0.04 0.01 0.01 -0.04 7.74 7.76 2gbqA9 GLY 43 H 0.02 0.00 -0.30 -0.55 8.43 7.60 2gbqA9 GLY 43 HA2 0.02 -0.02 0.23 -0.51 4.01 3.72 2gbqA9 GLY 43 HA3 0.02 0.11 0.45 -0.51 4.01 4.07 2gbqA9 LYS 44 H 0.03 0.42 -0.34 -0.55 8.42 7.97 2gbqA9 LYS 44 HA 0.03 0.07 0.76 -0.75 4.32 4.43 2gbqA9 LYS 44 HB2 0.05 0.10 0.08 -0.04 1.87 2.06 2gbqA9 LYS 44 HB3 0.05 -0.03 -0.07 -0.04 1.79 1.70 2gbqA9 LYS 44 HG2 0.03 0.10 -0.49 -0.04 1.46 1.06 2gbqA9 LYS 44 HG3 0.03 -0.06 -0.06 -0.04 1.46 1.33 2gbqA9 LYS 44 HD2 0.03 -0.06 0.01 -0.04 1.69 1.63 2gbqA9 LYS 44 HD3 0.03 0.07 0.17 -0.04 1.68 1.90 2gbqA9 LYS 44 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 2gbqA9 LYS 44 HE3 0.02 -0.05 0.03 -0.04 2.99 2.94 2gbqA9 ASP 45 H 0.03 0.21 0.10 -0.55 8.40 8.19 2gbqA9 ASP 45 HA 0.02 0.27 1.03 -0.75 4.63 5.20 2gbqA9 ASP 45 HB2 0.01 -0.05 0.01 -0.04 2.71 2.63 2gbqA9 ASP 45 HB3 0.01 0.01 0.10 -0.04 2.70 2.78 2gbqA9 GLY 46 H 0.02 0.57 0.34 -0.55 8.43 8.81 2gbqA9 GLY 46 HA2 0.09 0.17 0.63 -0.51 4.01 4.39 2gbqA9 GLY 46 HA3 0.13 -0.02 0.24 -0.51 4.01 3.85 2gbqA9 PHE 47 H 0.47 0.38 0.26 -0.55 8.34 8.90 2gbqA9 PHE 47 HA 0.23 0.32 0.80 -0.75 4.62 5.22 2gbqA9 PHE 47 HB2 0.13 -0.14 -0.01 -0.04 3.15 3.10 2gbqA9 PHE 47 HB3 0.43 0.01 0.02 -0.04 3.06 3.48 2gbqA9 PHE 47 HD2 0.17 0.07 -0.11 -0.04 7.28 7.37 2gbqA9 PHE 47 HE2 0.07 -0.02 -0.09 -0.04 7.38 7.31 2gbqA9 PHE 47 HZ 0.05 -0.01 -0.08 -0.04 7.32 7.23 2gbqA9 ILE 48 H 0.44 0.57 0.28 -0.55 8.25 9.00 2gbqA9 ILE 48 HA 0.45 0.15 0.68 -0.75 4.18 4.70 2gbqA9 ILE 48 HB 0.19 0.06 -0.04 -0.04 1.89 2.06 2gbqA9 ILE 48 HG12 0.18 -0.05 -0.20 -0.04 1.49 1.38 2gbqA9 ILE 48 HG13 0.15 -0.01 -0.25 -0.04 1.21 1.06 2gbqA9 ILE 48 HG23 0.32 0.07 -0.27 -0.04 0.93 1.01 2gbqA9 ILE 48 HD13 -0.01 0.00 -0.22 -0.04 0.88 0.61 2gbqA9 PRO 49 HA -1.42 0.27 0.71 -0.51 4.44 3.49 2gbqA9 PRO 49 HB2 -0.50 -0.12 -0.10 -0.04 2.28 1.52 2gbqA9 PRO 49 HB3 -1.46 0.08 0.11 -0.04 2.02 0.70 2gbqA9 PRO 49 HG2 -1.38 0.04 -0.01 -0.04 2.03 0.64 2gbqA9 PRO 49 HG3 -1.19 0.06 0.01 -0.04 2.03 0.87 2gbqA9 PRO 49 HD2 -0.09 0.13 0.13 -0.04 3.68 3.81 2gbqA9 PRO 49 HD3 -0.10 0.13 0.12 -0.04 3.65 3.76 2gbqA9 LYS 50 H -0.69 0.67 0.21 -0.55 8.42 8.06 2gbqA9 LYS 50 HA -0.34 0.09 0.21 -0.75 4.32 3.53 2gbqA9 LYS 50 HB2 -0.38 0.01 0.20 -0.04 1.87 1.66 2gbqA9 LYS 50 HB3 -0.21 0.09 -0.06 -0.04 1.79 1.56 2gbqA9 LYS 50 HG2 -0.79 -0.05 -0.24 -0.04 1.46 0.34 2gbqA9 LYS 50 HG3 -0.30 -0.02 -0.26 -0.04 1.46 0.83 2gbqA9 LYS 50 HD2 -0.10 0.05 -0.11 -0.04 1.69 1.48 2gbqA9 LYS 50 HD3 -0.13 0.02 -0.10 -0.04 1.68 1.43 2gbqA9 LYS 50 HE2 -0.07 -0.00 -0.10 -0.04 2.99 2.77 2gbqA9 LYS 50 HE3 -0.07 0.02 -0.13 -0.04 2.99 2.76 2gbqA9 ASN 51 H -0.22 0.09 0.04 -0.55 8.53 7.89 2gbqA9 ASN 51 HA -0.09 0.18 0.41 -0.75 4.76 4.51 2gbqA9 ASN 51 HB2 -0.19 0.05 0.11 -0.04 2.88 2.81 2gbqA9 ASN 51 HB3 -0.11 0.01 0.09 -0.04 2.79 2.74 2gbqA9 ASN 51 HD21 -0.19 0.05 -0.21 -0.04 7.03 6.65 2gbqA9 ASN 51 HD22 0.03 -0.00 -0.04 -0.04 7.74 7.69 2gbqA9 TYR 52 H 0.05 0.04 -0.72 -0.55 8.29 7.11 2gbqA9 TYR 52 HA 0.06 0.16 0.67 -0.75 4.56 4.70 2gbqA9 TYR 52 HB2 -0.14 0.06 -0.05 -0.04 3.06 2.89 2gbqA9 TYR 52 HB3 0.29 -0.03 -0.05 -0.04 2.98 3.15 2gbqA9 TYR 52 HD2 -0.07 -0.07 -0.25 -0.04 7.15 6.71 2gbqA9 TYR 52 HE2 -0.05 0.07 -0.07 -0.04 6.85 6.76 2gbqA9 ILE 53 H 0.03 0.41 -0.10 -0.55 8.25 8.04 2gbqA9 ILE 53 HA 0.00 0.05 1.00 -0.75 4.18 4.47 2gbqA9 ILE 53 HB -0.18 -0.07 -0.22 -0.04 1.89 1.38 2gbqA9 ILE 53 HG12 0.05 -0.05 -0.49 -0.04 1.49 0.96 2gbqA9 ILE 53 HG13 -0.06 -0.15 0.12 -0.04 1.21 1.09 2gbqA9 ILE 53 HG23 -0.05 -0.03 -0.20 -0.04 0.93 0.61 2gbqA9 ILE 53 HD13 -0.04 0.00 -0.14 -0.04 0.88 0.67 2gbqA9 GLU 54 H -0.03 0.53 0.31 -0.55 8.60 8.86 2gbqA9 GLU 54 HA 0.01 0.07 0.77 -0.75 4.29 4.39 2gbqA9 GLU 54 HB2 -0.03 0.02 0.04 -0.04 2.09 2.08 2gbqA9 GLU 54 HB3 -0.03 0.08 0.04 -0.04 1.99 2.04 2gbqA9 GLU 54 HG2 -0.02 0.02 -0.04 -0.04 2.34 2.26 2gbqA9 GLU 54 HG3 -0.02 -0.01 -0.07 -0.04 2.34 2.20 2gbqA9 MET 55 H 0.00 0.09 0.07 -0.55 8.47 8.08 2gbqA9 MET 55 HA -0.10 0.09 0.14 -0.75 4.52 3.90 2gbqA9 MET 55 HB2 -0.01 0.05 0.19 -0.04 2.15 2.33 2gbqA9 MET 55 HB3 -0.06 0.03 0.07 -0.04 2.03 2.02 2gbqA9 MET 55 HG2 0.13 0.05 -0.18 -0.04 2.63 2.58 2gbqA9 MET 55 HG3 0.05 0.04 0.05 -0.04 2.56 2.66 2gbqA9 MET 55 HE3 0.03 0.00 0.01 -0.04 2.10 2.10 2gbqA9 LYS 56 H -0.06 0.03 0.08 -0.55 8.42 7.90 2gbqA9 LYS 56 HA -0.07 -0.03 0.47 -0.75 4.32 3.93 2gbqA9 LYS 56 HB2 -0.04 0.02 0.07 -0.04 1.87 1.88 2gbqA9 LYS 56 HB3 -0.04 0.00 0.06 -0.04 1.79 1.76 2gbqA9 LYS 56 HG2 -0.09 0.03 -0.01 -0.04 1.46 1.35 2gbqA9 LYS 56 HG3 -0.08 -0.07 0.02 -0.04 1.46 1.29 2gbqA9 LYS 56 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.63 2gbqA9 LYS 56 HD3 -0.04 0.02 0.00 -0.04 1.68 1.62 2gbqA9 LYS 56 HE2 -0.06 0.03 -0.03 -0.04 2.99 2.89 2gbqA9 LYS 56 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2gbqA9 PRO 57 HA -0.02 0.03 0.09 -0.51 4.44 4.02 2gbqA9 PRO 57 HB2 -0.03 0.09 -0.05 -0.04 2.28 2.26 2gbqA9 PRO 57 HB3 -0.02 0.03 0.03 -0.04 2.02 2.01 2gbqA9 PRO 57 HG2 -0.02 0.02 -0.01 -0.04 2.03 1.98 2gbqA9 PRO 57 HG3 -0.02 0.03 0.03 -0.04 2.03 2.03 2gbqA9 PRO 57 HD2 -0.03 0.08 -0.31 -0.04 3.68 3.38 2gbqA9 PRO 57 HD3 -0.03 0.01 0.11 -0.04 3.65 3.70