============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 5 0.840 -98.521 -23.002 -47.713 -99.200 -91.000 HIS 16 0.900 -104.271 -35.863 -43.390 -99.200 -91.000 PHE 18 1.000 -100.009 -41.356 -34.012 -99.200 -91.000 HIS 40 0.900 -89.232 -42.189 -43.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b9p71 MET 1 HA 0.01 0.01 0.17 -0.75 4.52 3.96 2b9p71 MET 1 HB2 0.01 0.01 0.02 -0.04 2.15 2.15 2b9p71 MET 1 HB3 0.01 -0.08 0.01 -0.04 2.03 1.94 2b9p71 MET 1 HG2 0.02 -0.01 -0.10 -0.04 2.63 2.50 2b9p71 MET 1 HG3 0.03 -0.14 -0.41 -0.04 2.56 2.00 2b9p71 MET 1 HE3 0.01 -0.01 0.02 -0.04 2.10 2.08 2b9p71 LYS 2 H 0.02 0.11 0.05 -0.55 8.42 8.05 2b9p71 LYS 2 HA 0.04 -0.15 0.38 -0.75 4.32 3.83 2b9p71 LYS 2 HB2 0.02 0.18 -0.08 -0.04 1.87 1.95 2b9p71 LYS 2 HB3 0.02 -0.02 0.02 -0.04 1.79 1.76 2b9p71 LYS 2 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 2b9p71 LYS 2 HG3 0.01 0.04 -0.10 -0.04 1.46 1.38 2b9p71 LYS 2 HD2 0.01 0.03 -0.06 -0.04 1.69 1.64 2b9p71 LYS 2 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 2b9p71 LYS 2 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.92 2b9p71 LYS 2 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2b9p71 ARG 3 H 0.09 -0.05 0.06 -0.55 8.46 8.01 2b9p71 ARG 3 HA 0.10 0.24 0.50 -0.75 4.34 4.42 2b9p71 ARG 3 HB2 0.36 -0.35 0.26 -0.04 1.90 2.12 2b9p71 ARG 3 HB3 0.49 0.09 0.02 -0.04 1.80 2.36 2b9p71 ARG 3 HG2 0.06 0.04 0.00 -0.04 1.67 1.73 2b9p71 ARG 3 HG3 0.08 0.10 -0.08 -0.04 1.67 1.73 2b9p71 ARG 3 HD2 0.02 0.07 -0.02 -0.04 3.22 3.25 2b9p71 ARG 3 HD3 0.07 -0.13 0.09 -0.04 3.22 3.22 2b9p71 THR 4 H 0.16 -0.54 0.24 -0.55 8.28 7.60 2b9p71 THR 4 HA -0.05 0.08 0.25 -0.75 4.39 3.92 2b9p71 THR 4 HB -0.24 -0.02 0.12 -0.04 4.32 4.14 2b9p71 THR 4 HG23 -0.05 0.20 0.27 -0.04 1.22 1.60 2b9p71 TYR 5 H 0.22 -0.41 0.22 -0.55 8.29 7.77 2b9p71 TYR 5 HA 0.00 0.25 0.57 -0.75 4.56 4.63 2b9p71 TYR 5 HB2 -0.00 -0.08 0.12 -0.04 3.06 3.06 2b9p71 TYR 5 HB3 -0.00 0.07 -0.01 -0.04 2.98 2.99 2b9p71 TYR 5 HD2 -0.00 -0.10 0.01 -0.04 7.15 7.02 2b9p71 TYR 5 HE2 -0.00 0.04 -0.07 -0.04 6.85 6.77 2b9p71 GLN 6 H 0.12 -0.14 0.09 -0.55 8.47 7.99 2b9p71 GLN 6 HA 0.06 0.04 0.36 -0.75 4.36 4.07 2b9p71 GLN 6 HB2 0.03 0.03 0.04 -0.04 2.15 2.21 2b9p71 GLN 6 HB3 0.03 0.07 0.07 -0.04 2.02 2.15 2b9p71 GLN 6 HG2 0.03 0.07 0.04 -0.04 2.40 2.50 2b9p71 GLN 6 HG3 0.06 -0.06 0.14 -0.04 2.39 2.48 2b9p71 GLN 6 HE21 0.01 0.06 -0.17 -0.04 6.97 6.83 2b9p71 GLN 6 HE22 0.02 0.07 -0.09 -0.04 7.69 7.66 2b9p71 PRO 7 HA 0.03 0.11 0.68 -0.51 4.44 4.75 2b9p71 PRO 7 HB2 0.03 -0.06 -0.02 -0.04 2.28 2.18 2b9p71 PRO 7 HB3 0.04 0.08 0.11 -0.04 2.02 2.21 2b9p71 PRO 7 HG2 0.03 -0.03 0.04 -0.04 2.03 2.02 2b9p71 PRO 7 HG3 0.04 0.04 0.04 -0.04 2.03 2.10 2b9p71 PRO 7 HD2 0.04 0.01 0.18 -0.04 3.68 3.87 2b9p71 PRO 7 HD3 0.07 0.07 -0.12 -0.04 3.65 3.64 2b9p71 ASN 8 H 0.02 0.16 -0.04 -0.55 8.53 8.12 2b9p71 ASN 8 HA 0.02 0.18 0.74 -0.75 4.76 4.94 2b9p71 ASN 8 HB2 0.01 -0.09 0.12 -0.04 2.88 2.88 2b9p71 ASN 8 HB3 0.01 -0.10 0.00 -0.04 2.79 2.67 2b9p71 ASN 8 HD21 0.01 0.04 -0.11 -0.04 7.03 6.93 2b9p71 ASN 8 HD22 0.01 -0.07 -0.05 -0.04 7.74 7.59 2b9p71 ASN 9 H 0.02 0.19 -0.13 -0.55 8.53 8.06 2b9p71 ASN 9 HA 0.02 0.07 0.27 -0.75 4.76 4.37 2b9p71 ASN 9 HB2 0.01 -0.14 0.10 -0.04 2.88 2.81 2b9p71 ASN 9 HB3 0.02 0.07 0.10 -0.04 2.79 2.94 2b9p71 ASN 9 HD21 0.01 0.04 0.01 -0.04 7.03 7.06 2b9p71 ASN 9 HD22 0.01 -0.02 0.02 -0.04 7.74 7.72 2b9p71 ARG 10 H 0.01 0.04 -0.05 -0.55 8.46 7.92 2b9p71 ARG 10 HA 0.01 -0.03 0.41 -0.75 4.34 3.98 2b9p71 ARG 10 HB2 0.01 -0.12 -0.03 -0.04 1.90 1.71 2b9p71 ARG 10 HB3 0.01 0.03 0.03 -0.04 1.80 1.83 2b9p71 ARG 10 HG2 0.01 0.02 0.08 -0.04 1.67 1.73 2b9p71 ARG 10 HG3 0.01 -0.03 0.06 -0.04 1.67 1.67 2b9p71 ARG 10 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 2b9p71 ARG 10 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 2b9p71 LYS 11 H 0.01 -0.24 -0.25 -0.55 8.42 7.38 2b9p71 LYS 11 HA 0.01 -0.12 0.24 -0.75 4.32 3.69 2b9p71 LYS 11 HB2 0.01 -0.07 0.14 -0.04 1.87 1.90 2b9p71 LYS 11 HB3 0.01 -0.09 0.22 -0.04 1.79 1.89 2b9p71 LYS 11 HG2 0.01 0.06 0.09 -0.04 1.46 1.57 2b9p71 LYS 11 HG3 0.01 0.02 0.13 -0.04 1.46 1.58 2b9p71 LYS 11 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 2b9p71 LYS 11 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 2b9p71 LYS 11 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2b9p71 LYS 11 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 2b9p71 ARG 12 H 0.02 0.01 0.09 -0.55 8.46 8.03 2b9p71 ARG 12 HA 0.07 -0.06 0.34 -0.75 4.34 3.94 2b9p71 ARG 12 HB2 0.03 -0.06 0.08 -0.04 1.90 1.91 2b9p71 ARG 12 HB3 0.03 -0.03 -0.22 -0.04 1.80 1.54 2b9p71 ARG 12 HG2 0.02 0.03 -0.13 -0.04 1.67 1.54 2b9p71 ARG 12 HG3 0.04 -0.02 -0.09 -0.04 1.67 1.56 2b9p71 ARG 12 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 2b9p71 ARG 12 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 2b9p71 ALA 13 H 0.03 0.06 0.12 -0.55 8.40 8.06 2b9p71 ALA 13 HA 0.03 -0.19 0.52 -0.75 4.34 3.95 2b9p71 ALA 13 HB3 0.03 0.02 0.19 -0.04 1.41 1.60 2b9p71 LYS 14 H 0.02 0.24 0.20 -0.55 8.42 8.32 2b9p71 LYS 14 HA 0.01 -0.12 0.22 -0.75 4.32 3.68 2b9p71 LYS 14 HB2 0.00 -0.13 0.00 -0.04 1.87 1.70 2b9p71 LYS 14 HB3 -0.00 -0.10 0.07 -0.04 1.79 1.72 2b9p71 LYS 14 HG2 0.01 -0.11 0.13 -0.04 1.46 1.45 2b9p71 LYS 14 HG3 0.01 0.92 0.16 -0.04 1.46 2.51 2b9p71 LYS 14 HD2 0.00 -0.06 -0.10 -0.04 1.69 1.49 2b9p71 LYS 14 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 2b9p71 LYS 14 HE2 0.01 0.00 0.03 -0.04 2.99 3.00 2b9p71 LYS 14 HE3 0.01 -0.09 0.03 -0.04 2.99 2.90 2b9p71 THR 15 H -0.02 -0.03 -0.08 -0.55 8.28 7.60 2b9p71 THR 15 HA -0.09 -0.11 0.36 -0.75 4.39 3.79 2b9p71 THR 15 HB -0.12 -0.08 0.03 -0.04 4.32 4.11 2b9p71 THR 15 HG23 -0.01 -0.04 -0.10 -0.04 1.22 1.03 2b9p71 HIS 16 H 0.06 0.61 0.07 -0.55 8.41 8.60 2b9p71 HIS 16 HA -0.02 -0.15 0.94 -0.75 4.63 4.64 2b9p71 HIS 16 HB2 -0.03 0.19 0.23 -0.04 3.26 3.61 2b9p71 HIS 16 HB3 -0.05 -0.29 0.07 -0.04 3.20 2.89 2b9p71 HIS 16 HD2 -0.04 -0.07 0.07 -0.04 6.97 6.88 2b9p71 HIS 16 HE1 -0.03 -0.00 -0.00 -0.04 7.75 7.68 2b9p71 GLY 17 H 0.06 0.01 0.04 -0.55 8.43 7.99 2b9p71 GLY 17 HA2 -0.03 -0.17 0.44 -0.51 4.01 3.74 2b9p71 GLY 17 HA3 0.05 0.17 0.31 -0.51 4.01 4.03 2b9p71 PHE 18 H -0.33 0.04 0.04 -0.55 8.34 7.54 2b9p71 PHE 18 HA 0.02 0.03 0.32 -0.75 4.62 4.24 2b9p71 PHE 18 HB2 0.01 -0.08 -0.00 -0.04 3.15 3.04 2b9p71 PHE 18 HB3 0.01 0.08 0.07 -0.04 3.06 3.18 2b9p71 PHE 18 HD2 0.01 0.02 -0.02 -0.04 7.28 7.26 2b9p71 PHE 18 HE2 0.01 0.08 -0.07 -0.04 7.38 7.35 2b9p71 PHE 18 HZ 0.01 0.07 -0.04 -0.04 7.32 7.32 2b9p71 ARG 19 H 0.23 -0.01 -0.04 -0.55 8.46 8.09 2b9p71 ARG 19 HA 0.08 -0.03 0.37 -0.75 4.34 4.00 2b9p71 ARG 19 HB2 0.07 0.12 0.10 -0.04 1.90 2.14 2b9p71 ARG 19 HB3 0.04 -0.04 0.20 -0.04 1.80 1.96 2b9p71 ARG 19 HG2 0.04 0.01 0.07 -0.04 1.67 1.76 2b9p71 ARG 19 HG3 0.09 -0.06 0.08 -0.04 1.67 1.73 2b9p71 ARG 19 HD2 0.07 0.03 -0.04 -0.04 3.22 3.24 2b9p71 ARG 19 HD3 0.04 0.01 0.01 -0.04 3.22 3.24 2b9p71 ALA 20 H 0.04 0.06 0.06 -0.55 8.40 8.01 2b9p71 ALA 20 HA 0.01 -0.04 0.27 -0.75 4.34 3.83 2b9p71 ALA 20 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.43 2b9p71 ARG 21 H 0.03 -0.00 0.06 -0.55 8.46 7.99 2b9p71 ARG 21 HA 0.03 -0.17 0.42 -0.75 4.34 3.86 2b9p71 ARG 21 HB2 0.05 0.36 0.15 -0.04 1.90 2.41 2b9p71 ARG 21 HB3 0.03 0.00 0.00 -0.04 1.80 1.79 2b9p71 ARG 21 HG2 0.06 -0.04 0.09 -0.04 1.67 1.74 2b9p71 ARG 21 HG3 0.07 -0.08 0.07 -0.04 1.67 1.69 2b9p71 ARG 21 HD2 -0.00 0.09 0.02 -0.04 3.22 3.28 2b9p71 ARG 21 HD3 0.01 -0.02 0.04 -0.04 3.22 3.20 2b9p71 MET 22 H 0.06 0.67 0.03 -0.55 8.47 8.69 2b9p71 MET 22 HA 0.04 -0.09 0.41 -0.75 4.52 4.13 2b9p71 MET 22 HB2 0.05 -0.16 0.09 -0.04 2.15 2.09 2b9p71 MET 22 HB3 0.04 -0.06 0.05 -0.04 2.03 2.01 2b9p71 MET 22 HG2 0.09 0.07 -0.00 -0.04 2.63 2.75 2b9p71 MET 22 HG3 0.08 -0.15 -0.09 -0.04 2.56 2.36 2b9p71 MET 22 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 2b9p71 LYS 23 H 0.03 -0.10 -0.13 -0.55 8.42 7.66 2b9p71 LYS 23 HA 0.01 -0.09 0.32 -0.75 4.32 3.81 2b9p71 LYS 23 HB2 0.01 0.02 -0.01 -0.04 1.87 1.85 2b9p71 LYS 23 HB3 0.01 -0.05 -0.07 -0.04 1.79 1.64 2b9p71 LYS 23 HG2 0.01 0.00 0.05 -0.04 1.46 1.48 2b9p71 LYS 23 HG3 0.02 -0.06 0.05 -0.04 1.46 1.43 2b9p71 LYS 23 HD2 0.01 -0.05 0.03 -0.04 1.69 1.63 2b9p71 LYS 23 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 2b9p71 LYS 23 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2b9p71 LYS 23 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 2b9p71 THR 24 H 0.01 0.42 -0.86 -0.55 8.28 7.30 2b9p71 THR 24 HA 0.00 -0.11 0.32 -0.75 4.39 3.84 2b9p71 THR 24 HB -0.00 -0.11 -0.02 -0.04 4.32 4.15 2b9p71 THR 24 HG23 0.01 -0.28 0.09 -0.04 1.22 1.01 2b9p71 LYS 25 H 0.00 0.02 0.14 -0.55 8.42 8.03 2b9p71 LYS 25 HA 0.01 0.15 0.67 -0.75 4.32 4.39 2b9p71 LYS 25 HB2 0.00 -0.39 0.28 -0.04 1.87 1.72 2b9p71 LYS 25 HB3 0.00 0.04 0.13 -0.04 1.79 1.93 2b9p71 LYS 25 HG2 0.00 0.08 0.13 -0.04 1.46 1.63 2b9p71 LYS 25 HG3 0.00 -0.02 0.12 -0.04 1.46 1.52 2b9p71 LYS 25 HD2 0.00 0.00 0.05 -0.04 1.69 1.70 2b9p71 LYS 25 HD3 0.00 -0.02 0.06 -0.04 1.68 1.68 2b9p71 LYS 25 HE2 0.00 0.01 0.05 -0.04 2.99 3.02 2b9p71 LYS 25 HE3 0.00 0.05 0.02 -0.04 2.99 3.03 2b9p71 SER 26 H 0.00 0.08 0.06 -0.55 8.46 8.06 2b9p71 SER 26 HA 0.00 0.01 0.29 -0.75 4.49 4.04 2b9p71 SER 26 HB2 0.00 0.06 0.03 -0.04 3.95 4.00 2b9p71 SER 26 HB3 0.00 0.02 0.13 -0.04 3.93 4.05 2b9p71 GLY 27 H 0.01 0.00 -0.13 -0.55 8.43 7.77 2b9p71 GLY 27 HA2 0.02 -0.09 0.27 -0.51 4.01 3.70 2b9p71 GLY 27 HA3 0.02 0.08 0.35 -0.51 4.01 3.95 2b9p71 ARG 28 H 0.02 0.61 -0.15 -0.55 8.46 8.39 2b9p71 ARG 28 HA 0.02 -0.20 0.34 -0.75 4.34 3.75 2b9p71 ARG 28 HB2 0.01 0.22 0.24 -0.04 1.90 2.33 2b9p71 ARG 28 HB3 0.01 -0.23 0.10 -0.04 1.80 1.65 2b9p71 ARG 28 HG2 0.02 -0.38 0.18 -0.04 1.67 1.45 2b9p71 ARG 28 HG3 0.02 1.05 0.48 -0.04 1.67 3.18 2b9p71 ARG 28 HD2 0.01 -0.21 0.05 -0.04 3.22 3.03 2b9p71 ARG 28 HD3 0.02 -0.22 -0.06 -0.04 3.22 2.91 2b9p71 ASN 29 H 0.01 0.22 -0.14 -0.55 8.53 8.07 2b9p71 ASN 29 HA 0.01 -0.13 0.26 -0.75 4.76 4.15 2b9p71 ASN 29 HB2 0.00 0.57 0.18 -0.04 2.88 3.59 2b9p71 ASN 29 HB3 0.00 -0.47 0.23 -0.04 2.79 2.50 2b9p71 ASN 29 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 2b9p71 ASN 29 HD22 0.00 0.00 0.02 -0.04 7.74 7.72 2b9p71 ILE 30 H -0.00 0.02 0.09 -0.55 8.25 7.81 2b9p71 ILE 30 HA -0.01 -0.07 0.38 -0.75 4.18 3.73 2b9p71 ILE 30 HB -0.00 0.08 -0.01 -0.04 1.89 1.91 2b9p71 ILE 30 HG12 -0.01 -0.03 0.10 -0.04 1.49 1.52 2b9p71 ILE 30 HG13 -0.01 -0.01 0.02 -0.04 1.21 1.17 2b9p71 ILE 30 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.72 2b9p71 ILE 30 HD13 -0.02 -0.01 0.04 -0.04 0.88 0.86 2b9p71 LEU 31 H 0.00 0.38 -0.11 -0.55 8.37 8.10 2b9p71 LEU 31 HA -0.01 -0.20 0.39 -0.75 4.35 3.77 2b9p71 LEU 31 HB2 0.02 0.02 0.41 -0.04 1.64 2.04 2b9p71 LEU 31 HB3 0.02 -0.21 0.12 -0.04 1.64 1.53 2b9p71 LEU 31 HG 0.01 0.79 -0.73 -0.04 1.64 1.68 2b9p71 LEU 31 HD13 0.03 -0.10 -0.12 -0.04 0.93 0.70 2b9p71 LEU 31 HD23 0.00 -0.18 0.05 -0.04 0.89 0.72 2b9p71 ALA 32 H 0.02 0.36 0.15 -0.55 8.40 8.38 2b9p71 ALA 32 HA 0.02 -0.08 0.39 -0.75 4.34 3.91 2b9p71 ALA 32 HB3 0.01 -0.03 0.01 -0.04 1.41 1.37 2b9p71 ARG 33 H 0.00 0.07 -1.29 -0.55 8.46 6.69 2b9p71 ARG 33 HA -0.00 -0.16 0.40 -0.75 4.34 3.82 2b9p71 ARG 33 HB2 -0.01 1.53 0.88 -0.04 1.90 4.25 2b9p71 ARG 33 HB3 -0.02 -0.23 0.17 -0.04 1.80 1.68 2b9p71 ARG 33 HG2 -0.00 -0.03 0.00 -0.04 1.67 1.60 2b9p71 ARG 33 HG3 -0.00 -0.04 -0.30 -0.04 1.67 1.29 2b9p71 ARG 33 HD2 -0.01 -0.17 0.29 -0.04 3.22 3.29 2b9p71 ARG 33 HD3 -0.01 0.05 0.12 -0.04 3.22 3.33 2b9p71 ARG 34 H -0.03 -0.02 0.05 -0.55 8.46 7.90 2b9p71 ARG 34 HA -0.09 -0.12 0.33 -0.75 4.34 3.71 2b9p71 ARG 34 HB2 -0.10 -0.14 0.05 -0.04 1.90 1.67 2b9p71 ARG 34 HB3 -0.04 0.15 0.11 -0.04 1.80 1.99 2b9p71 ARG 34 HG2 -0.02 0.08 -0.13 -0.04 1.67 1.56 2b9p71 ARG 34 HG3 -0.11 -0.03 -0.21 -0.04 1.67 1.28 2b9p71 ARG 34 HD2 -0.04 -0.07 0.01 -0.04 3.22 3.07 2b9p71 ARG 34 HD3 -0.03 0.14 -0.12 -0.04 3.22 3.17 2b9p71 ARG 35 H -0.00 0.42 -0.26 -0.55 8.46 8.07 2b9p71 ARG 35 HA 0.04 0.01 0.29 -0.75 4.34 3.92 2b9p71 ARG 35 HB2 0.02 0.28 0.22 -0.04 1.90 2.38 2b9p71 ARG 35 HB3 0.03 -0.11 0.17 -0.04 1.80 1.85 2b9p71 ARG 35 HG2 0.03 -0.03 -0.08 -0.04 1.67 1.55 2b9p71 ARG 35 HG3 0.02 0.13 -0.35 -0.04 1.67 1.43 2b9p71 ARG 35 HD2 0.03 -0.07 0.01 -0.04 3.22 3.15 2b9p71 ARG 35 HD3 0.02 0.01 0.11 -0.04 3.22 3.32 2b9p71 ALA 36 H 0.02 0.04 0.13 -0.55 8.40 8.05 2b9p71 ALA 36 HA 0.03 -0.05 0.38 -0.75 4.34 3.94 2b9p71 ALA 36 HB3 0.02 -0.01 0.18 -0.04 1.41 1.56 2b9p71 LYS 37 H 0.02 -0.01 0.01 -0.55 8.42 7.89 2b9p71 LYS 37 HA 0.01 -0.13 0.35 -0.75 4.32 3.80 2b9p71 LYS 37 HB2 -0.01 0.49 -0.72 -0.04 1.87 1.59 2b9p71 LYS 37 HB3 -0.01 -0.10 -0.18 -0.04 1.79 1.46 2b9p71 LYS 37 HG2 0.00 -0.07 -0.02 -0.04 1.46 1.32 2b9p71 LYS 37 HG3 0.00 0.05 -0.07 -0.04 1.46 1.40 2b9p71 LYS 37 HD2 -0.01 -0.18 -0.20 -0.04 1.69 1.25 2b9p71 LYS 37 HD3 -0.02 0.00 -0.20 -0.04 1.68 1.42 2b9p71 LYS 37 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.92 2b9p71 LYS 37 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 2b9p71 GLY 38 H 0.03 1.06 0.15 -0.55 8.43 9.12 2b9p71 GLY 38 HA2 0.17 -0.04 0.82 -0.51 4.01 4.46 2b9p71 GLY 38 HA3 0.03 -0.21 0.30 -0.51 4.01 3.61 2b9p71 ARG 39 H 0.15 1.16 0.46 -0.55 8.46 9.67 2b9p71 ARG 39 HA 0.10 -0.05 0.35 -0.75 4.34 3.99 2b9p71 ARG 39 HB2 -0.07 0.33 0.49 -0.04 1.90 2.61 2b9p71 ARG 39 HB3 -0.05 -0.41 0.35 -0.04 1.80 1.65 2b9p71 ARG 39 HG2 0.02 -0.11 0.06 -0.04 1.67 1.60 2b9p71 ARG 39 HG3 0.04 0.14 -0.10 -0.04 1.67 1.70 2b9p71 ARG 39 HD2 -0.06 0.02 0.13 -0.04 3.22 3.27 2b9p71 ARG 39 HD3 -0.08 -0.12 0.12 -0.04 3.22 3.10 2b9p71 HIS 40 H -0.11 0.09 0.09 -0.55 8.41 7.94 2b9p71 HIS 40 HA 0.00 -0.01 0.28 -0.75 4.63 4.15 2b9p71 HIS 40 HB2 -0.00 0.19 -0.27 -0.04 3.26 3.14 2b9p71 HIS 40 HB3 -0.01 -0.13 0.04 -0.04 3.20 3.06 2b9p71 HIS 40 HD2 -0.01 -0.05 -0.06 -0.04 6.97 6.81 2b9p71 HIS 40 HE1 -0.00 0.15 -0.00 -0.04 7.75 7.86 2b9p71 GLN 41 H 0.14 0.01 0.01 -0.55 8.47 8.08 2b9p71 GLN 41 HA 0.07 0.21 0.86 -0.75 4.36 4.74 2b9p71 GLN 41 HB2 0.02 -0.25 0.26 -0.04 2.15 2.14 2b9p71 GLN 41 HB3 0.04 0.04 0.13 -0.04 2.02 2.19 2b9p71 GLN 41 HG2 0.04 0.07 -0.11 -0.04 2.40 2.36 2b9p71 GLN 41 HG3 0.05 -0.17 -0.38 -0.04 2.39 1.84 2b9p71 GLN 41 HE21 0.02 0.01 0.02 -0.04 6.97 6.97 2b9p71 GLN 41 HE22 0.03 -0.01 0.01 -0.04 7.69 7.68 2b9p71 LEU 42 H -0.02 0.28 0.18 -0.55 8.37 8.26 2b9p71 LEU 42 HA -0.07 0.02 0.27 -0.75 4.35 3.81 2b9p71 LEU 42 HB2 -0.12 -0.06 -0.30 -0.04 1.64 1.11 2b9p71 LEU 42 HB3 -0.18 -0.19 0.07 -0.04 1.64 1.29 2b9p71 LEU 42 HG 0.01 1.29 0.66 -0.04 1.64 3.56 2b9p71 LEU 42 HD13 0.05 -0.05 0.01 -0.04 0.93 0.90 2b9p71 LEU 42 HD23 -0.04 -0.05 0.04 -0.04 0.89 0.80 2b9p71 THR 43 H -0.14 0.14 0.07 -0.55 8.28 7.80 2b9p71 THR 43 HA -0.14 0.13 0.31 -0.75 4.39 3.94 2b9p71 THR 43 HB -0.19 0.14 0.13 -0.04 4.32 4.35 2b9p71 THR 43 HG23 -0.12 0.03 0.10 -0.04 1.22 1.19 2b9p71 VAL 44 H -0.17 0.18 -0.01 -0.55 8.24 7.69 2b9p71 VAL 44 HA -0.09 0.19 0.33 -0.75 4.13 3.81 2b9p71 VAL 44 HB -0.91 -0.01 0.03 -0.04 2.12 1.20 2b9p71 VAL 44 HG13 0.10 0.07 -0.01 -0.04 0.97 1.09 2b9p71 VAL 44 HG23 -0.11 0.19 0.24 -0.04 0.95 1.23 2b9p71 SER 45 H -0.57 -0.13 -0.45 -0.55 8.46 6.76 2b9p71 SER 45 HA 0.03 -0.08 0.41 -0.75 4.49 4.09 2b9p71 SER 45 HB2 -0.00 -0.09 0.16 -0.04 3.95 3.98 2b9p71 SER 45 HB3 -0.03 -0.12 0.02 -0.04 3.93 3.76 2b9p71 ASP 46 H -0.10 -0.62 -2.63 -0.55 8.40 4.51 2b9p71 ASP 46 HA -0.02 0.12 0.57 -0.75 4.63 4.55 2b9p71 ASP 46 HB2 -0.05 -0.08 -0.10 -0.04 2.71 2.44 2b9p71 ASP 46 HB3 -0.04 0.01 -0.18 -0.04 2.70 2.45