============================================================================= 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. HIS 3 0.900 -86.948 -5.227 -73.245 -99.200 -91.000 HIS 21 0.900 -59.217 5.261 -68.515 -99.200 -91.000 HIS 22 0.900 -62.169 0.783 -62.847 -99.200 -91.000 HIS 36 0.900 -42.395 18.973 -34.267 -99.200 -91.000 HIS 42 0.900 -55.519 22.221 -46.705 -99.200 -91.000 HIS 43 0.900 -58.950 19.647 -41.833 -99.200 -91.000 TYR 50 0.840 -50.385 23.977 -30.354 -99.200 -91.000 TYR 51 0.840 -56.050 22.992 -37.881 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b9p51 ALA 2 HA -0.11 -0.05 0.14 -0.75 4.34 3.56 2b9p51 ALA 2 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.40 2b9p51 LYS 3 H -0.07 0.14 -0.02 -0.55 8.42 7.92 2b9p51 LYS 3 HA -0.00 0.18 0.68 -0.75 4.32 4.42 2b9p51 LYS 3 HB2 -0.01 0.01 0.09 -0.04 1.87 1.92 2b9p51 LYS 3 HB3 -0.00 0.02 -0.00 -0.04 1.79 1.76 2b9p51 LYS 3 HG2 -0.03 -0.02 0.07 -0.04 1.46 1.44 2b9p51 LYS 3 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 2b9p51 LYS 3 HD2 -0.01 -0.00 -0.11 -0.04 1.69 1.53 2b9p51 LYS 3 HD3 -0.03 -0.05 -0.25 -0.04 1.68 1.31 2b9p51 LYS 3 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 2b9p51 LYS 3 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 2b9p51 HIS 4 H -0.02 0.28 -0.19 -0.55 8.41 7.94 2b9p51 HIS 4 HA 0.00 -0.02 0.31 -0.75 4.63 4.16 2b9p51 HIS 4 HB2 0.00 0.04 0.16 -0.04 3.26 3.42 2b9p51 HIS 4 HB3 0.00 -0.03 0.00 -0.04 3.20 3.14 2b9p51 HIS 4 HD2 0.00 -0.01 0.00 -0.04 6.97 6.92 2b9p51 HIS 4 HE1 0.00 -0.01 0.00 -0.04 7.75 7.70 2b9p51 PRO 5 HA 0.04 0.13 0.66 -0.51 4.44 4.77 2b9p51 PRO 5 HB2 0.03 0.01 -0.07 -0.04 2.28 2.21 2b9p51 PRO 5 HB3 0.04 -0.00 -0.01 -0.04 2.02 2.00 2b9p51 PRO 5 HG2 0.04 0.03 0.12 -0.04 2.03 2.18 2b9p51 PRO 5 HG3 0.05 0.01 0.06 -0.04 2.03 2.11 2b9p51 PRO 5 HD2 0.08 0.09 0.01 -0.04 3.68 3.82 2b9p51 PRO 5 HD3 0.20 0.03 0.18 -0.04 3.65 4.01 2b9p51 VAL 6 H 0.02 0.32 0.19 -0.55 8.24 8.23 2b9p51 VAL 6 HA 0.02 0.09 0.42 -0.75 4.13 3.90 2b9p51 VAL 6 HB 0.01 0.01 -0.01 -0.04 2.12 2.09 2b9p51 VAL 6 HG13 0.01 0.03 -0.11 -0.04 0.97 0.85 2b9p51 VAL 6 HG23 0.01 0.01 0.04 -0.04 0.95 0.97 2b9p51 PRO 7 HA 0.01 0.01 0.32 -0.51 4.44 4.27 2b9p51 PRO 7 HB2 0.01 -0.01 -0.09 -0.04 2.28 2.15 2b9p51 PRO 7 HB3 0.01 0.01 0.11 -0.04 2.02 2.10 2b9p51 PRO 7 HG2 0.01 0.03 0.06 -0.04 2.03 2.08 2b9p51 PRO 7 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 2b9p51 PRO 7 HD2 0.01 0.13 0.22 -0.04 3.68 3.99 2b9p51 PRO 7 HD3 0.01 0.14 0.12 -0.04 3.65 3.88 2b9p51 LYS 8 H 0.01 0.12 0.03 -0.55 8.42 8.03 2b9p51 LYS 8 HA 0.01 0.09 0.67 -0.75 4.32 4.33 2b9p51 LYS 8 HB2 0.01 -0.05 0.20 -0.04 1.87 1.98 2b9p51 LYS 8 HB3 0.01 -0.01 0.13 -0.04 1.79 1.88 2b9p51 LYS 8 HG2 0.01 -0.13 -0.19 -0.04 1.46 1.11 2b9p51 LYS 8 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.36 2b9p51 LYS 8 HD2 0.01 -0.45 0.44 -0.04 1.69 1.65 2b9p51 LYS 8 HD3 0.01 -5.33 -6.70 -0.04 1.68 -10.38 2b9p51 LYS 8 HE2 0.01 -12.71 4.98 -0.04 2.99 -4.76 2b9p51 LYS 8 HE3 0.01 -1.09 -0.06 -0.04 2.99 1.81 2b9p51 LYS 9 H 0.00 0.11 -0.10 -0.55 8.42 7.88 2b9p51 LYS 9 HA 0.00 -0.00 0.41 -0.75 4.32 3.98 2b9p51 LYS 9 HB2 0.00 0.12 -0.51 -0.04 1.87 1.44 2b9p51 LYS 9 HB3 0.00 0.01 -0.20 -0.04 1.79 1.56 2b9p51 LYS 9 HG2 0.00 -0.06 0.08 -0.04 1.46 1.44 2b9p51 LYS 9 HG3 0.00 0.07 0.21 -0.04 1.46 1.70 2b9p51 LYS 9 HD2 0.00 0.06 0.07 -0.04 1.69 1.78 2b9p51 LYS 9 HD3 0.00 -0.06 -0.02 -0.04 1.68 1.56 2b9p51 LYS 9 HE2 0.00 -0.03 0.01 -0.04 2.99 2.94 2b9p51 LYS 9 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 2b9p51 LYS 10 H 0.00 0.12 0.09 -0.55 8.42 8.08 2b9p51 LYS 10 HA 0.00 -0.03 0.41 -0.75 4.32 3.94 2b9p51 LYS 10 HB2 -0.00 -0.03 0.16 -0.04 1.87 1.96 2b9p51 LYS 10 HB3 -0.00 -0.04 0.16 -0.04 1.79 1.87 2b9p51 LYS 10 HG2 -0.00 -0.10 0.04 -0.04 1.46 1.36 2b9p51 LYS 10 HG3 -0.00 0.49 -0.07 -0.04 1.46 1.83 2b9p51 LYS 10 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 2b9p51 LYS 10 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 2b9p51 LYS 10 HE2 -0.00 0.00 0.03 -0.04 2.99 2.98 2b9p51 LYS 10 HE3 -0.00 -0.02 0.08 -0.04 2.99 3.02 2b9p51 THR 11 H 0.00 0.04 0.26 -0.55 8.28 8.03 2b9p51 THR 11 HA 0.00 0.04 0.46 -0.75 4.39 4.14 2b9p51 THR 11 HB -0.00 -0.04 -0.08 -0.04 4.32 4.16 2b9p51 THR 11 HG23 0.00 -0.01 0.07 -0.04 1.22 1.25 2b9p51 SER 12 H -0.00 0.07 0.05 -0.55 8.46 8.03 2b9p51 SER 12 HA -0.00 0.26 0.94 -0.75 4.49 4.93 2b9p51 SER 12 HB2 -0.00 0.15 -0.02 -0.04 3.95 4.03 2b9p51 SER 12 HB3 -0.00 -0.08 0.12 -0.04 3.93 3.93 2b9p51 LYS 13 H -0.00 0.26 -0.05 -0.55 8.42 8.08 2b9p51 LYS 13 HA -0.01 0.01 0.25 -0.75 4.32 3.82 2b9p51 LYS 13 HB2 -0.01 0.05 0.11 -0.04 1.87 1.98 2b9p51 LYS 13 HB3 -0.01 -0.09 0.07 -0.04 1.79 1.72 2b9p51 LYS 13 HG2 -0.01 0.02 -0.04 -0.04 1.46 1.38 2b9p51 LYS 13 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 2b9p51 LYS 13 HD2 -0.01 -0.08 0.03 -0.04 1.69 1.59 2b9p51 LYS 13 HD3 -0.01 0.22 -0.25 -0.04 1.68 1.60 2b9p51 LYS 13 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.91 2b9p51 LYS 13 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2b9p51 SER 14 H -0.01 0.01 -0.07 -0.55 8.46 7.85 2b9p51 SER 14 HA -0.01 0.01 0.35 -0.75 4.49 4.08 2b9p51 SER 14 HB2 -0.01 -0.18 0.19 -0.04 3.95 3.91 2b9p51 SER 14 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 2b9p51 LYS 15 H -0.01 0.00 0.07 -0.55 8.42 7.93 2b9p51 LYS 15 HA -0.01 -0.04 0.36 -0.75 4.32 3.87 2b9p51 LYS 15 HB2 -0.00 0.00 0.14 -0.04 1.87 1.97 2b9p51 LYS 15 HB3 -0.00 0.00 0.07 -0.04 1.79 1.82 2b9p51 LYS 15 HG2 -0.00 0.02 0.07 -0.04 1.46 1.51 2b9p51 LYS 15 HG3 -0.00 -0.02 0.12 -0.04 1.46 1.52 2b9p51 LYS 15 HD2 0.00 -0.01 0.04 -0.04 1.69 1.69 2b9p51 LYS 15 HD3 -0.00 0.03 0.04 -0.04 1.68 1.71 2b9p51 LYS 15 HE2 -0.00 0.04 0.03 -0.04 2.99 3.01 2b9p51 LYS 15 HE3 -0.00 0.01 0.05 -0.04 2.99 3.00 2b9p51 ARG 16 H -0.00 -0.11 -0.33 -0.55 8.46 7.47 2b9p51 ARG 16 HA -0.01 -0.12 0.26 -0.75 4.34 3.72 2b9p51 ARG 16 HB2 -0.01 0.16 -0.12 -0.04 1.90 1.88 2b9p51 ARG 16 HB3 -0.02 -0.03 0.07 -0.04 1.80 1.78 2b9p51 ARG 16 HG2 -0.01 0.01 -0.02 -0.04 1.67 1.61 2b9p51 ARG 16 HG3 -0.00 -0.17 -0.22 -0.04 1.67 1.23 2b9p51 ARG 16 HD2 -0.01 -0.07 -0.13 -0.04 3.22 2.98 2b9p51 ARG 16 HD3 -0.01 0.04 -0.05 -0.04 3.22 3.17 2b9p51 ASP 17 H -0.02 0.15 0.04 -0.55 8.40 8.02 2b9p51 ASP 17 HA -0.04 -0.12 0.28 -0.75 4.63 3.99 2b9p51 ASP 17 HB2 -0.02 0.04 -0.00 -0.04 2.71 2.69 2b9p51 ASP 17 HB3 -0.03 -0.03 -0.06 -0.04 2.70 2.54 2b9p51 MET 18 H -0.02 0.26 -0.22 -0.55 8.47 7.95 2b9p51 MET 18 HA -0.02 -0.09 0.28 -0.75 4.52 3.94 2b9p51 MET 18 HB2 -0.01 -0.16 0.16 -0.04 2.15 2.10 2b9p51 MET 18 HB3 -0.02 -0.08 0.03 -0.04 2.03 1.92 2b9p51 MET 18 HG2 -0.01 0.20 -0.59 -0.04 2.63 2.18 2b9p51 MET 18 HG3 -0.01 -0.16 -0.03 -0.04 2.56 2.31 2b9p51 MET 18 HE3 -0.02 -0.01 -0.00 -0.04 2.10 2.03 2b9p51 ARG 19 H 0.00 0.12 -0.15 -0.55 8.46 7.88 2b9p51 ARG 19 HA 0.05 -0.09 0.50 -0.75 4.34 4.05 2b9p51 ARG 19 HB2 0.01 -0.14 0.08 -0.04 1.90 1.81 2b9p51 ARG 19 HB3 -0.01 0.22 0.21 -0.04 1.80 2.18 2b9p51 ARG 19 HG2 0.06 -0.00 -0.02 -0.04 1.67 1.66 2b9p51 ARG 19 HG3 0.05 -0.04 0.04 -0.04 1.67 1.68 2b9p51 ARG 19 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.16 2b9p51 ARG 19 HD3 0.03 -0.02 0.00 -0.04 3.22 3.19 2b9p51 ARG 20 H -0.07 0.08 0.00 -0.55 8.46 7.92 2b9p51 ARG 20 HA -0.71 -0.12 0.30 -0.75 4.34 3.06 2b9p51 ARG 20 HB2 -0.12 -0.05 0.05 -0.04 1.90 1.74 2b9p51 ARG 20 HB3 -0.14 0.03 0.03 -0.04 1.80 1.68 2b9p51 ARG 20 HG2 -0.36 -0.01 0.10 -0.04 1.67 1.37 2b9p51 ARG 20 HG3 -0.27 -0.05 0.06 -0.04 1.67 1.37 2b9p51 ARG 20 HD2 -0.09 0.01 0.00 -0.04 3.22 3.10 2b9p51 ARG 20 HD3 -0.09 -0.02 0.01 -0.04 3.22 3.07 2b9p51 SER 21 H 0.03 1.92 -0.37 -0.55 8.46 9.49 2b9p51 SER 21 HA 0.01 -0.09 0.54 -0.75 4.49 4.20 2b9p51 SER 21 HB2 -0.01 -0.28 0.10 -0.04 3.95 3.72 2b9p51 SER 21 HB3 -0.01 -0.36 0.31 -0.04 3.93 3.82 2b9p51 HIS 22 H 0.19 0.31 0.33 -0.55 8.41 8.70 2b9p51 HIS 22 HA 0.05 -0.01 0.38 -0.75 4.63 4.30 2b9p51 HIS 22 HB2 0.08 0.01 0.20 -0.04 3.26 3.51 2b9p51 HIS 22 HB3 0.03 -0.03 -0.05 -0.04 3.20 3.10 2b9p51 HIS 22 HD2 0.01 0.06 0.12 -0.04 6.97 7.11 2b9p51 HIS 22 HE1 0.01 -0.04 0.02 -0.04 7.75 7.69 2b9p51 HIS 23 H 0.51 0.02 -0.97 -0.55 8.41 7.43 2b9p51 HIS 23 HA 0.03 -0.01 0.37 -0.75 4.63 4.27 2b9p51 HIS 23 HB2 0.03 0.24 -0.05 -0.04 3.26 3.44 2b9p51 HIS 23 HB3 0.02 -0.13 0.07 -0.04 3.20 3.11 2b9p51 HIS 23 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.90 2b9p51 HIS 23 HE1 0.03 -0.05 -0.15 -0.04 7.75 7.54 2b9p51 ALA 24 H 0.09 0.11 0.17 -0.55 8.40 8.23 2b9p51 ALA 24 HA 0.06 -0.07 0.33 -0.75 4.34 3.90 2b9p51 ALA 24 HB3 0.05 0.10 0.22 -0.04 1.41 1.74 2b9p51 LEU 25 H 0.03 0.07 0.12 -0.55 8.37 8.03 2b9p51 LEU 25 HA 0.01 0.21 0.77 -0.75 4.35 4.60 2b9p51 LEU 25 HB2 0.02 0.00 0.08 -0.04 1.64 1.70 2b9p51 LEU 25 HB3 0.01 -0.17 0.15 -0.04 1.64 1.59 2b9p51 LEU 25 HG 0.02 -0.01 -0.02 -0.04 1.64 1.60 2b9p51 LEU 25 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 2b9p51 LEU 25 HD23 0.02 0.03 -0.18 -0.04 0.89 0.72 2b9p51 THR 26 H 0.01 0.10 -0.03 -0.55 8.28 7.81 2b9p51 THR 26 HA 0.01 -0.01 0.34 -0.75 4.39 3.97 2b9p51 THR 26 HB 0.01 0.03 0.05 -0.04 4.32 4.36 2b9p51 THR 26 HG23 0.01 0.19 0.09 -0.04 1.22 1.48 2b9p51 ALA 27 H 0.01 0.08 0.07 -0.55 8.40 8.01 2b9p51 ALA 27 HA 0.01 -0.00 0.30 -0.75 4.34 3.89 2b9p51 ALA 27 HB3 0.01 0.01 0.06 -0.04 1.41 1.46 2b9p51 PRO 28 HA 0.00 0.05 0.52 -0.51 4.44 4.50 2b9p51 PRO 28 HB2 0.01 -0.06 0.02 -0.04 2.28 2.20 2b9p51 PRO 28 HB3 -0.00 0.04 0.13 -0.04 2.02 2.15 2b9p51 PRO 28 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 2b9p51 PRO 28 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 2b9p51 PRO 28 HD2 0.00 0.04 0.22 -0.04 3.68 3.91 2b9p51 PRO 28 HD3 0.00 0.13 0.14 -0.04 3.65 3.88 2b9p51 ASN 29 H 0.01 0.11 0.21 -0.55 8.53 8.31 2b9p51 ASN 29 HA 0.02 0.12 0.35 -0.75 4.76 4.49 2b9p51 ASN 29 HB2 0.03 -0.03 0.05 -0.04 2.88 2.89 2b9p51 ASN 29 HB3 0.02 0.01 0.17 -0.04 2.79 2.96 2b9p51 ASN 29 HD21 0.00 0.01 0.04 -0.04 7.03 7.04 2b9p51 ASN 29 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 2b9p51 LEU 30 H 0.02 -0.12 -0.56 -0.55 8.37 7.16 2b9p51 LEU 30 HA 0.03 -0.15 0.23 -0.75 4.35 3.72 2b9p51 LEU 30 HB2 0.01 0.10 -0.08 -0.04 1.64 1.63 2b9p51 LEU 30 HB3 0.01 0.01 0.04 -0.04 1.64 1.67 2b9p51 LEU 30 HG 0.01 -0.02 -0.19 -0.04 1.64 1.41 2b9p51 LEU 30 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 2b9p51 LEU 30 HD23 0.01 -0.04 -0.19 -0.04 0.89 0.63 2b9p51 THR 31 H 0.02 0.09 0.21 -0.55 8.28 8.05 2b9p51 THR 31 HA 0.01 0.16 0.01 -0.75 4.39 3.82 2b9p51 THR 31 HB 0.01 0.13 0.32 -0.04 4.32 4.75 2b9p51 THR 31 HG23 -0.00 -0.05 0.05 -0.04 1.22 1.18 2b9p51 GLU 32 H -0.01 0.27 0.23 -0.55 8.60 8.54 2b9p51 GLU 32 HA -0.00 0.10 0.87 -0.75 4.29 4.50 2b9p51 GLU 32 HB2 0.00 -0.03 0.02 -0.04 2.09 2.04 2b9p51 GLU 32 HB3 0.01 -0.02 0.09 -0.04 1.99 2.03 2b9p51 GLU 32 HG2 0.00 0.16 0.22 -0.04 2.34 2.68 2b9p51 GLU 32 HG3 0.00 -0.02 -0.19 -0.04 2.34 2.10 2b9p51 CYS 33 H 0.00 0.89 0.26 -0.55 8.50 9.10 2b9p51 CYS 33 HA -0.06 0.02 0.10 -0.75 4.58 3.89 2b9p51 CYS 33 HB2 0.02 -0.09 0.02 -0.04 2.97 2.89 2b9p51 CYS 33 HB3 -0.08 -0.66 -0.16 -0.04 2.97 2.03 2b9p51 PRO 34 HA -0.07 0.22 0.57 -0.51 4.44 4.65 2b9p51 PRO 34 HB2 -0.08 0.10 0.01 -0.04 2.28 2.28 2b9p51 PRO 34 HB3 -0.14 0.10 0.11 -0.04 2.02 2.05 2b9p51 PRO 34 HG2 -0.17 -0.23 0.18 -0.04 2.03 1.77 2b9p51 PRO 34 HG3 -0.17 0.03 0.05 -0.04 2.03 1.90 2b9p51 PRO 34 HD2 -0.12 0.03 0.17 -0.04 3.68 3.72 2b9p51 PRO 34 HD3 -0.14 0.25 0.07 -0.04 3.65 3.79 2b9p51 GLN 35 H -0.23 -0.81 0.22 -0.55 8.47 7.11 2b9p51 GLN 35 HA -0.35 0.19 0.30 -0.75 4.36 3.74 2b9p51 GLN 35 HB2 -0.21 0.12 -0.09 -0.04 2.15 1.94 2b9p51 GLN 35 HB3 -0.46 -0.05 -0.09 -0.04 2.02 1.38 2b9p51 GLN 35 HG2 -0.45 0.02 0.05 -0.04 2.40 1.98 2b9p51 GLN 35 HG3 -0.19 0.04 0.09 -0.04 2.39 2.29 2b9p51 GLN 35 HE21 -0.04 0.00 -0.04 -0.04 6.97 6.84 2b9p51 GLN 35 HE22 -0.11 0.03 -0.04 -0.04 7.69 7.53 2b9p51 CYS 36 H -0.25 -0.55 0.16 -0.55 8.50 7.31 2b9p51 CYS 36 HA -0.24 0.24 0.41 -0.75 4.58 4.24 2b9p51 CYS 36 HB2 -0.09 -0.06 -0.21 -0.04 2.97 2.57 2b9p51 CYS 36 HB3 -0.09 0.23 -0.33 -0.04 2.97 2.75 2b9p51 HIS 37 H -0.15 -0.14 -0.71 -0.55 8.41 6.87 2b9p51 HIS 37 HA -0.04 -0.05 0.26 -0.75 4.63 4.05 2b9p51 HIS 37 HB2 -0.05 0.18 -0.05 -0.04 3.26 3.31 2b9p51 HIS 37 HB3 -0.03 -0.03 -0.01 -0.04 3.20 3.08 2b9p51 HIS 37 HD2 -0.05 -0.02 -0.15 -0.04 6.97 6.71 2b9p51 HIS 37 HE1 -0.05 -0.04 -0.00 -0.04 7.75 7.61 2b9p51 GLY 38 H 0.05 0.18 0.18 -0.55 8.43 8.29 2b9p51 GLY 38 HA2 0.02 0.09 0.33 -0.51 4.01 3.93 2b9p51 GLY 38 HA3 0.01 0.22 0.49 -0.51 4.01 4.23 2b9p51 LYS 39 H 0.00 0.24 0.12 -0.55 8.42 8.23 2b9p51 LYS 39 HA 0.00 0.14 1.10 -0.75 4.32 4.82 2b9p51 LYS 39 HB2 0.00 -0.04 0.16 -0.04 1.87 1.95 2b9p51 LYS 39 HB3 0.01 0.05 0.05 -0.04 1.79 1.85 2b9p51 LYS 39 HG2 0.00 0.34 0.16 -0.04 1.46 1.93 2b9p51 LYS 39 HG3 0.00 -0.15 -0.13 -0.04 1.46 1.14 2b9p51 LYS 39 HD2 0.00 -0.05 0.01 -0.04 1.69 1.61 2b9p51 LYS 39 HD3 0.00 0.06 0.01 -0.04 1.68 1.71 2b9p51 LYS 39 HE2 0.00 0.05 -0.03 -0.04 2.99 2.97 2b9p51 LYS 39 HE3 0.00 -0.06 -0.03 -0.04 2.99 2.86 2b9p51 LYS 40 H 0.00 0.11 -0.09 -0.55 8.42 7.89 2b9p51 LYS 40 HA 0.01 0.27 0.84 -0.75 4.32 4.69 2b9p51 LYS 40 HB2 -0.02 -0.07 -0.16 -0.04 1.87 1.58 2b9p51 LYS 40 HB3 0.01 0.11 -0.04 -0.04 1.79 1.83 2b9p51 LYS 40 HG2 0.00 0.05 -0.17 -0.04 1.46 1.30 2b9p51 LYS 40 HG3 -0.02 -0.07 -0.49 -0.04 1.46 0.85 2b9p51 LYS 40 HD2 -0.08 -0.10 -0.15 -0.04 1.69 1.31 2b9p51 LYS 40 HD3 -0.05 0.47 -0.14 -0.04 1.68 1.92 2b9p51 LYS 40 HE2 -0.00 -0.10 -0.36 -0.04 2.99 2.48 2b9p51 LYS 40 HE3 -0.03 0.10 -0.32 -0.04 2.99 2.69 2b9p51 LEU 41 H 0.04 0.24 0.02 -0.55 8.37 8.12 2b9p51 LEU 41 HA 0.03 0.06 0.30 -0.75 4.35 3.99 2b9p51 LEU 41 HB2 -0.02 0.01 0.12 -0.04 1.64 1.71 2b9p51 LEU 41 HB3 -0.04 0.07 0.09 -0.04 1.64 1.72 2b9p51 LEU 41 HG 0.00 -0.04 0.06 -0.04 1.64 1.63 2b9p51 LEU 41 HD13 -0.05 0.01 0.01 -0.04 0.93 0.86 2b9p51 LEU 41 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 2b9p51 SER 42 H 0.06 0.44 0.05 -0.55 8.46 8.46 2b9p51 SER 42 HA 0.09 -0.06 0.25 -0.75 4.49 4.02 2b9p51 SER 42 HB2 0.31 0.03 -0.05 -0.04 3.95 4.20 2b9p51 SER 42 HB3 0.10 0.23 -0.28 -0.04 3.93 3.94 2b9p51 HIS 43 H 0.08 -0.02 -0.06 -0.55 8.41 7.86 2b9p51 HIS 43 HA 0.12 -0.02 0.25 -0.75 4.63 4.22 2b9p51 HIS 43 HB2 0.34 0.51 0.81 -0.04 3.26 4.88 2b9p51 HIS 43 HB3 0.22 -0.10 0.24 -0.04 3.20 3.52 2b9p51 HIS 43 HD2 0.07 -0.04 0.03 -0.04 6.97 6.99 2b9p51 HIS 43 HE1 0.04 -0.01 -0.06 -0.04 7.75 7.68 2b9p51 HIS 44 H 0.19 0.01 -0.16 -0.55 8.41 7.89 2b9p51 HIS 44 HA 0.95 0.19 1.00 -0.75 4.63 6.01 2b9p51 HIS 44 HB2 0.12 -0.04 -0.09 -0.04 3.26 3.22 2b9p51 HIS 44 HB3 0.20 0.02 -0.03 -0.04 3.20 3.35 2b9p51 HIS 44 HD2 0.11 -0.05 -0.02 -0.04 6.97 6.97 2b9p51 HIS 44 HE1 0.08 0.00 -0.02 -0.04 7.75 7.76 2b9p51 ILE 45 H 0.76 0.19 0.08 -0.55 8.25 8.72 2b9p51 ILE 45 HA -0.21 0.00 0.47 -0.75 4.18 3.69 2b9p51 ILE 45 HB 0.17 -0.32 0.20 -0.04 1.89 1.89 2b9p51 ILE 45 HG12 0.28 0.20 0.02 -0.04 1.49 1.94 2b9p51 ILE 45 HG13 1.12 0.05 0.09 -0.04 1.21 2.43 2b9p51 ILE 45 HG23 0.42 0.04 -0.32 -0.04 0.93 1.02 2b9p51 ILE 45 HD13 0.26 -0.03 -0.19 -0.04 0.88 0.88 2b9p51 CYS 46 H 0.07 0.04 0.21 -0.55 8.50 8.27 2b9p51 CYS 46 HA 0.07 0.17 0.23 -0.75 4.58 4.30 2b9p51 CYS 46 HB2 0.02 -0.14 -0.22 -0.04 2.97 2.58 2b9p51 CYS 46 HB3 0.03 0.10 0.16 -0.04 2.97 3.21 2b9p51 PRO 47 HA 0.03 0.08 0.33 -0.51 4.44 4.36 2b9p51 PRO 47 HB2 0.01 0.09 0.07 -0.04 2.28 2.41 2b9p51 PRO 47 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 2b9p51 PRO 47 HG2 0.02 0.06 -0.00 -0.04 2.03 2.07 2b9p51 PRO 47 HG3 0.02 0.08 0.06 -0.04 2.03 2.14 2b9p51 PRO 47 HD2 0.03 0.13 0.23 -0.04 3.68 4.03 2b9p51 PRO 47 HD3 0.04 0.15 0.11 -0.04 3.65 3.91 2b9p51 ASN 48 H 0.02 -0.37 -1.82 -0.55 8.53 5.81 2b9p51 ASN 48 HA -0.00 0.24 0.72 -0.75 4.76 4.97 2b9p51 ASN 48 HB2 -0.01 -0.14 -0.20 -0.04 2.88 2.48 2b9p51 ASN 48 HB3 -0.02 0.17 -0.02 -0.04 2.79 2.88 2b9p51 ASN 48 HD21 0.00 0.03 -0.11 -0.04 7.03 6.91 2b9p51 ASN 48 HD22 -0.00 -0.07 -0.23 -0.04 7.74 7.40 2b9p51 CYS 49 H 0.02 0.41 0.17 -0.55 8.50 8.55 2b9p51 CYS 49 HA -0.01 0.23 0.79 -0.75 4.58 4.82 2b9p51 CYS 49 HB2 0.02 -0.38 0.35 -0.04 2.97 2.91 2b9p51 CYS 49 HB3 0.02 -0.15 0.21 -0.04 2.97 3.01 2b9p51 GLY 50 H 0.12 -0.04 0.14 -0.55 8.43 8.10 2b9p51 GLY 50 HA2 0.11 0.02 0.19 -0.51 4.01 3.82 2b9p51 GLY 50 HA3 0.13 0.30 0.63 -0.51 4.01 4.56 2b9p51 TYR 51 H 0.28 -0.08 -0.22 -0.55 8.29 7.72 2b9p51 TYR 51 HA 0.05 0.20 0.08 -0.75 4.56 4.14 2b9p51 TYR 51 HB2 -0.05 -0.08 0.04 -0.04 3.06 2.93 2b9p51 TYR 51 HB3 -0.02 -0.07 -0.00 -0.04 2.98 2.85 2b9p51 TYR 51 HD2 -0.01 -0.00 -0.27 -0.04 7.15 6.82 2b9p51 TYR 51 HE2 -0.01 0.06 -0.12 -0.04 6.85 6.73 2b9p51 TYR 52 H 0.15 0.11 -0.02 -0.55 8.29 7.98 2b9p51 TYR 52 HA 0.03 0.04 0.36 -0.75 4.56 4.23 2b9p51 TYR 52 HB2 -0.00 0.56 0.74 -0.04 3.06 4.31 2b9p51 TYR 52 HB3 -0.01 0.01 0.09 -0.04 2.98 3.03 2b9p51 TYR 52 HD2 -0.01 0.18 -0.08 -0.04 7.15 7.19 2b9p51 TYR 52 HE2 -0.06 0.18 0.02 -0.04 6.85 6.95 2b9p51 ASP 53 H 0.15 -0.05 -0.23 -0.55 8.40 7.71 2b9p51 ASP 53 HA 0.08 0.11 0.42 -0.75 4.63 4.48 2b9p51 ASP 53 HB2 0.03 -0.01 -0.07 -0.04 2.71 2.62 2b9p51 ASP 53 HB3 0.02 0.01 0.04 -0.04 2.70 2.73 2b9p51 GLY 54 H 0.03 0.02 0.10 -0.55 8.43 8.03 2b9p51 GLY 54 HA2 -0.13 0.18 0.87 -0.51 4.01 4.43 2b9p51 GLY 54 HA3 -0.07 0.06 0.28 -0.51 4.01 3.78 2b9p51 ARG 55 H -0.19 0.15 0.07 -0.55 8.46 7.94 2b9p51 ARG 55 HA -0.18 0.18 0.24 -0.75 4.34 3.83 2b9p51 ARG 55 HB2 -0.13 -0.02 0.18 -0.04 1.90 1.88 2b9p51 ARG 55 HB3 -0.08 0.02 0.19 -0.04 1.80 1.89 2b9p51 ARG 55 HG2 -0.30 0.01 -0.12 -0.04 1.67 1.22 2b9p51 ARG 55 HG3 -0.48 -0.03 -0.06 -0.04 1.67 1.06 2b9p51 ARG 55 HD2 -0.10 -0.00 -0.00 -0.04 3.22 3.08 2b9p51 ARG 55 HD3 -0.05 0.01 0.02 -0.04 3.22 3.15 2b9p51 GLN 56 H -0.00 0.79 0.31 -0.55 8.47 9.03 2b9p51 GLN 56 HA -0.02 0.15 0.85 -0.75 4.36 4.59 2b9p51 GLN 56 HB2 -0.03 0.02 0.24 -0.04 2.15 2.35 2b9p51 GLN 56 HB3 -0.02 -0.03 0.13 -0.04 2.02 2.06 2b9p51 GLN 56 HG2 -0.04 0.03 -0.20 -0.04 2.40 2.15 2b9p51 GLN 56 HG3 -0.05 -0.04 -0.18 -0.04 2.39 2.08 2b9p51 GLN 56 HE21 -0.05 0.00 -0.01 -0.04 6.97 6.87 2b9p51 GLN 56 HE22 -0.05 -0.03 -0.05 -0.04 7.69 7.52 2b9p51 VAL 57 H 0.01 0.46 0.03 -0.55 8.24 8.19 2b9p51 VAL 57 HA 0.03 0.05 0.42 -0.75 4.13 3.89 2b9p51 VAL 57 HB 0.07 -0.04 -0.08 -0.04 2.12 2.04 2b9p51 VAL 57 HG13 0.05 -0.64 -0.00 -0.04 0.97 0.34 2b9p51 VAL 57 HG23 0.09 0.05 -0.07 -0.04 0.95 0.98 2b9p51 LEU 58 H 0.04 0.10 -0.03 -0.55 8.37 7.93 2b9p51 LEU 58 HA 0.03 0.19 0.56 -0.75 4.35 4.38 2b9p51 LEU 58 HB2 0.02 -0.01 -0.03 -0.04 1.64 1.58 2b9p51 LEU 58 HB3 0.02 -0.46 0.23 -0.04 1.64 1.38 2b9p51 LEU 58 HG 0.01 0.05 -0.17 -0.04 1.64 1.49 2b9p51 LEU 58 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 2b9p51 LEU 58 HD23 0.01 0.05 0.14 -0.04 0.89 1.05 2b9p51 ALA 59 H 0.02 0.11 0.03 -0.55 8.40 8.01 2b9p51 ALA 59 HA 0.02 0.04 0.14 -0.75 4.34 3.79 2b9p51 ALA 59 HB3 0.03 0.08 0.15 -0.04 1.41 1.63