============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 19 1.000 3.184 1.284 6.935 -99.200 -91.000 TRP 23 1.040 11.224 -2.538 4.723 -99.200 -91.000 TRP6 23 1.020 9.607 -2.881 6.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k8fB1 MET 1 HA 0.00 -0.10 0.22 -0.75 4.52 3.88 2k8fB1 MET 1 HB2 0.00 -0.01 0.00 -0.04 2.15 2.10 2k8fB1 MET 1 HB3 0.00 0.05 -0.02 -0.04 2.03 2.02 2k8fB1 MET 1 HG2 0.00 -0.02 0.05 -0.04 2.63 2.62 2k8fB1 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.55 2k8fB1 MET 1 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 2k8fB1 GLU 2 H 0.00 0.06 0.10 -0.55 8.60 8.21 2k8fB1 GLU 2 HA 0.00 -0.04 0.48 -0.75 4.29 3.97 2k8fB1 GLU 2 HB2 0.00 0.00 0.13 -0.04 2.09 2.19 2k8fB1 GLU 2 HB3 0.00 0.03 0.10 -0.04 1.99 2.07 2k8fB1 GLU 2 HG2 0.00 0.06 -0.16 -0.04 2.34 2.20 2k8fB1 GLU 2 HG3 0.00 -0.10 0.08 -0.04 2.34 2.28 2k8fB1 GLU 3 H 0.00 -0.09 0.18 -0.55 8.60 8.15 2k8fB1 GLU 3 HA 0.00 0.01 0.34 -0.75 4.29 3.89 2k8fB1 GLU 3 HB2 0.00 0.14 -0.43 -0.04 2.09 1.76 2k8fB1 GLU 3 HB3 0.00 -0.03 -0.09 -0.04 1.99 1.84 2k8fB1 GLU 3 HG2 0.00 -0.08 0.08 -0.04 2.34 2.31 2k8fB1 GLU 3 HG3 0.00 0.10 0.22 -0.04 2.34 2.62 2k8fB1 PRO 4 HA 0.00 0.10 0.37 -0.51 4.44 4.40 2k8fB1 PRO 4 HB2 0.00 -0.07 -0.06 -0.04 2.28 2.11 2k8fB1 PRO 4 HB3 0.00 0.06 0.06 -0.04 2.02 2.10 2k8fB1 PRO 4 HG2 0.00 0.06 0.08 -0.04 2.03 2.13 2k8fB1 PRO 4 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 2k8fB1 PRO 4 HD2 0.00 -0.13 0.29 -0.04 3.68 3.80 2k8fB1 PRO 4 HD3 0.00 0.31 0.07 -0.04 3.65 3.99 2k8fB1 GLN 5 H 0.00 -0.13 -0.26 -0.55 8.47 7.54 2k8fB1 GLN 5 HA 0.00 -0.05 0.25 -0.75 4.36 3.81 2k8fB1 GLN 5 HB2 0.00 0.25 0.58 -0.04 2.15 2.95 2k8fB1 GLN 5 HB3 0.00 -0.02 0.16 -0.04 2.02 2.12 2k8fB1 GLN 5 HG2 0.00 -0.09 -0.06 -0.04 2.40 2.21 2k8fB1 GLN 5 HG3 0.00 0.20 -0.53 -0.04 2.39 2.02 2k8fB1 GLN 5 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2k8fB1 GLN 5 HE22 0.00 -0.05 0.01 -0.04 7.69 7.61 2k8fB1 SER 6 H 0.00 -0.04 0.07 -0.55 8.46 7.95 2k8fB1 SER 6 HA 0.00 -0.03 0.35 -0.75 4.49 4.06 2k8fB1 SER 6 HB2 0.00 0.02 0.12 -0.04 3.95 4.05 2k8fB1 SER 6 HB3 0.00 0.02 0.05 -0.04 3.93 3.96 2k8fB1 ASP 7 H 0.00 0.05 0.16 -0.55 8.40 8.06 2k8fB1 ASP 7 HA 0.00 0.33 0.86 -0.75 4.63 5.08 2k8fB1 ASP 7 HB2 0.00 -0.04 0.04 -0.04 2.71 2.67 2k8fB1 ASP 7 HB3 0.00 0.05 0.09 -0.04 2.70 2.80 2k8fB1 PRO 8 HA 0.00 0.10 0.31 -0.51 4.44 4.34 2k8fB1 PRO 8 HB2 0.00 0.00 -0.03 -0.04 2.28 2.21 2k8fB1 PRO 8 HB3 -0.00 0.06 0.06 -0.04 2.02 2.10 2k8fB1 PRO 8 HG2 -0.00 0.04 0.06 -0.04 2.03 2.09 2k8fB1 PRO 8 HG3 -0.00 0.09 0.07 -0.04 2.03 2.15 2k8fB1 PRO 8 HD2 0.00 -0.00 0.12 -0.04 3.68 3.75 2k8fB1 PRO 8 HD3 0.00 0.09 0.23 -0.04 3.65 3.92 2k8fB1 SER 9 H 0.00 0.02 -0.48 -0.55 8.46 7.46 2k8fB1 SER 9 HA 0.00 0.19 0.75 -0.75 4.49 4.68 2k8fB1 SER 9 HB2 0.00 0.01 0.03 -0.04 3.95 3.95 2k8fB1 SER 9 HB3 0.00 -0.03 -0.06 -0.04 3.93 3.80 2k8fB1 VAL 10 H 0.00 -0.01 -0.44 -0.55 8.24 7.25 2k8fB1 VAL 10 HA 0.01 0.08 0.72 -0.75 4.13 4.18 2k8fB1 VAL 10 HB 0.00 0.15 0.40 -0.04 2.12 2.63 2k8fB1 VAL 10 HG13 0.01 -0.03 -0.01 -0.04 0.97 0.89 2k8fB1 VAL 10 HG23 0.00 -0.09 -0.08 -0.04 0.95 0.74 2k8fB1 GLU 11 H 0.01 0.25 -0.16 -0.55 8.60 8.15 2k8fB1 GLU 11 HA 0.01 0.23 0.81 -0.75 4.29 4.58 2k8fB1 GLU 11 HB2 0.01 -0.05 0.08 -0.04 2.09 2.09 2k8fB1 GLU 11 HB3 0.01 -0.04 -0.03 -0.04 1.99 1.89 2k8fB1 GLU 11 HG2 0.01 0.09 -0.54 -0.04 2.34 1.86 2k8fB1 GLU 11 HG3 0.01 -0.00 -0.12 -0.04 2.34 2.18 2k8fB1 PRO 12 HA 0.01 0.04 0.29 -0.51 4.44 4.27 2k8fB1 PRO 12 HB2 0.01 -0.03 0.11 -0.04 2.28 2.33 2k8fB1 PRO 12 HB3 0.01 0.03 0.05 -0.04 2.02 2.06 2k8fB1 PRO 12 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 2k8fB1 PRO 12 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 2k8fB1 PRO 12 HD2 0.01 0.07 0.19 -0.04 3.68 3.90 2k8fB1 PRO 12 HD3 0.01 0.37 -0.08 -0.04 3.65 3.91 2k8fB1 PRO 13 HA 0.04 -0.04 0.45 -0.51 4.44 4.38 2k8fB1 PRO 13 HB2 0.03 0.01 0.12 -0.04 2.28 2.39 2k8fB1 PRO 13 HB3 0.04 -0.06 0.14 -0.04 2.02 2.10 2k8fB1 PRO 13 HG2 0.02 0.01 0.12 -0.04 2.03 2.13 2k8fB1 PRO 13 HG3 0.02 0.09 0.15 -0.04 2.03 2.25 2k8fB1 PRO 13 HD2 0.02 0.05 0.20 -0.04 3.68 3.90 2k8fB1 PRO 13 HD3 0.02 0.25 0.16 -0.04 3.65 4.03 2k8fB1 LEU 14 H 0.05 0.06 0.20 -0.55 8.37 8.14 2k8fB1 LEU 14 HA 0.03 0.29 0.79 -0.75 4.35 4.70 2k8fB1 LEU 14 HB2 0.06 -0.13 0.01 -0.04 1.64 1.54 2k8fB1 LEU 14 HB3 0.04 0.04 0.16 -0.04 1.64 1.83 2k8fB1 LEU 14 HG 0.03 0.20 -0.01 -0.04 1.64 1.81 2k8fB1 LEU 14 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.90 2k8fB1 LEU 14 HD23 0.02 0.02 -0.12 -0.04 0.89 0.78 2k8fB1 SER 15 H 0.05 0.08 -0.15 -0.55 8.46 7.88 2k8fB1 SER 15 HA 0.03 0.06 0.35 -0.75 4.49 4.18 2k8fB1 SER 15 HB2 -0.03 -0.02 0.10 -0.04 3.95 3.97 2k8fB1 SER 15 HB3 0.00 0.04 -0.32 -0.04 3.93 3.62 2k8fB1 GLN 16 H 0.08 0.26 -0.95 -0.55 8.47 7.31 2k8fB1 GLN 16 HA 0.23 0.18 0.78 -0.75 4.36 4.79 2k8fB1 GLN 16 HB2 0.16 0.11 -0.01 -0.04 2.15 2.37 2k8fB1 GLN 16 HB3 0.34 -0.10 0.12 -0.04 2.02 2.33 2k8fB1 GLN 16 HG2 -0.11 0.01 -0.06 -0.04 2.40 2.20 2k8fB1 GLN 16 HG3 -0.02 0.04 -0.20 -0.04 2.39 2.17 2k8fB1 GLN 16 HE21 -0.18 -0.02 -0.03 -0.04 6.97 6.69 2k8fB1 GLN 16 HE22 -0.05 0.03 -0.03 -0.04 7.69 7.61 2k8fB1 GLU 17 H 0.14 0.05 -0.37 -0.55 8.60 7.87 2k8fB1 GLU 17 HA 0.08 0.13 0.31 -0.75 4.29 4.06 2k8fB1 GLU 17 HB2 0.07 -0.12 0.13 -0.04 2.09 2.13 2k8fB1 GLU 17 HB3 0.09 -0.05 0.08 -0.04 1.99 2.07 2k8fB1 GLU 17 HG2 0.04 0.04 -0.23 -0.04 2.34 2.14 2k8fB1 GLU 17 HG3 0.04 0.06 -0.01 -0.04 2.34 2.40 2k8fB1 THR 18 H 0.17 0.05 -0.19 -0.55 8.28 7.76 2k8fB1 THR 18 HA 0.02 0.18 0.58 -0.75 4.39 4.42 2k8fB1 THR 18 HB -0.13 -0.06 0.08 -0.04 4.32 4.17 2k8fB1 THR 18 HG23 -0.09 0.02 -0.07 -0.04 1.22 1.03 2k8fB1 PHE 19 H 0.30 0.05 -0.08 -0.55 8.34 8.05 2k8fB1 PHE 19 HA 0.22 0.03 0.32 -0.75 4.62 4.43 2k8fB1 PHE 19 HB2 0.22 -0.07 0.12 -0.04 3.15 3.37 2k8fB1 PHE 19 HB3 0.29 0.06 -0.01 -0.04 3.06 3.35 2k8fB1 PHE 19 HD2 0.05 -0.07 0.06 -0.04 7.28 7.28 2k8fB1 PHE 19 HE2 0.01 0.02 0.03 -0.04 7.38 7.41 2k8fB1 PHE 19 HZ 0.01 0.02 0.02 -0.04 7.32 7.33 2k8fB1 SER 20 H 0.40 0.55 -0.31 -0.55 8.46 8.56 2k8fB1 SER 20 HA -0.10 -0.04 0.30 -0.75 4.49 3.90 2k8fB1 SER 20 HB2 0.11 -0.00 0.05 -0.04 3.95 4.06 2k8fB1 SER 20 HB3 0.04 0.12 0.06 -0.04 3.93 4.11 2k8fB1 ASP 21 H -0.01 0.32 -0.15 -0.55 8.40 8.02 2k8fB1 ASP 21 HA -0.16 0.01 0.38 -0.75 4.63 4.11 2k8fB1 ASP 21 HB2 -0.03 0.08 0.15 -0.04 2.71 2.87 2k8fB1 ASP 21 HB3 -0.05 -0.02 -0.01 -0.04 2.70 2.58 2k8fB1 LEU 22 H 0.04 0.37 -0.10 -0.55 8.37 8.14 2k8fB1 LEU 22 HA 0.02 -0.01 0.31 -0.75 4.35 3.92 2k8fB1 LEU 22 HB2 0.29 0.00 0.18 -0.04 1.64 2.08 2k8fB1 LEU 22 HB3 0.09 -0.03 -0.00 -0.04 1.64 1.66 2k8fB1 LEU 22 HG -0.02 0.18 -0.27 -0.04 1.64 1.49 2k8fB1 LEU 22 HD13 -0.33 -0.03 -0.06 -0.04 0.93 0.46 2k8fB1 LEU 22 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.74 2k8fB1 TRP 23 H 0.59 0.30 -0.05 -0.55 7.97 8.27 2k8fB1 TRP 23 HA 0.01 0.13 0.71 -0.75 4.62 4.73 2k8fB1 TRP 23 HB2 0.03 -0.02 0.09 -0.04 3.23 3.29 2k8fB1 TRP 23 HB3 0.05 -0.05 0.05 -0.04 3.23 3.24 2k8fB1 TRP 23 HD1 0.02 -0.03 -0.07 -0.04 7.22 7.10 2k8fB1 TRP 23 HE1 0.02 -0.02 -0.07 -0.04 10.20 10.09 2k8fB1 TRP 23 HE3 0.11 0.05 -0.06 -0.04 7.59 7.65 2k8fB1 TRP 23 HZ2 0.02 -0.02 -0.04 -0.04 7.44 7.37 2k8fB1 TRP 23 HZ3 0.16 -0.25 -0.74 -0.04 7.13 6.26 2k8fB1 TRP 23 HH2 0.04 -0.05 -0.06 -0.04 7.19 7.09 2k8fB1 LYS 24 H -0.74 0.39 -0.16 -0.55 8.42 7.35 2k8fB1 LYS 24 HA -0.61 0.09 0.74 -0.75 4.32 3.79 2k8fB1 LYS 24 HB2 -0.66 0.20 0.10 -0.04 1.87 1.47 2k8fB1 LYS 24 HB3 -0.48 -0.08 0.12 -0.04 1.79 1.31 2k8fB1 LYS 24 HG2 -1.54 -0.05 -0.06 -0.04 1.46 -0.22 2k8fB1 LYS 24 HG3 -3.19 0.08 0.07 -0.04 1.46 -1.63 2k8fB1 LYS 24 HD2 -0.35 -0.02 0.01 -0.04 1.69 1.29 2k8fB1 LYS 24 HD3 -0.22 -0.06 -0.00 -0.04 1.68 1.35 2k8fB1 LYS 24 HE2 -0.26 -0.09 0.02 -0.04 2.99 2.62 2k8fB1 LYS 24 HE3 -0.62 0.17 0.03 -0.04 2.99 2.53 2k8fB1 LEU 25 H -0.20 0.52 -0.18 -0.55 8.37 7.96 2k8fB1 LEU 25 HA -0.11 0.14 0.72 -0.75 4.35 4.35 2k8fB1 LEU 25 HB2 -0.09 0.27 0.13 -0.04 1.64 1.92 2k8fB1 LEU 25 HB3 -0.06 -0.08 0.18 -0.04 1.64 1.64 2k8fB1 LEU 25 HG -0.14 -0.04 -0.08 -0.04 1.64 1.34 2k8fB1 LEU 25 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.81 2k8fB1 LEU 25 HD23 -0.08 0.00 -0.02 -0.04 0.89 0.76 2k8fB1 LEU 26 H -0.09 0.15 -0.70 -0.55 8.37 7.18 2k8fB1 LEU 26 HA -0.01 0.10 0.48 -0.75 4.35 4.16 2k8fB1 LEU 26 HB2 0.02 -0.05 0.01 -0.04 1.64 1.58 2k8fB1 LEU 26 HB3 0.01 0.16 0.01 -0.04 1.64 1.78 2k8fB1 LEU 26 HG -0.01 0.04 -0.18 -0.04 1.64 1.45 2k8fB1 LEU 26 HD13 0.03 0.03 -0.35 -0.04 0.93 0.59 2k8fB1 LEU 26 HD23 0.03 0.02 0.03 -0.04 0.89 0.92 2k8fB1 PRO 27 HA -0.02 0.08 0.36 -0.51 4.44 4.35 2k8fB1 PRO 27 HB2 -0.00 -0.05 0.08 -0.04 2.28 2.27 2k8fB1 PRO 27 HB3 -0.01 0.01 0.08 -0.04 2.02 2.07 2k8fB1 PRO 27 HG2 -0.00 -0.01 0.12 -0.04 2.03 2.09 2k8fB1 PRO 27 HG3 -0.01 0.06 0.11 -0.04 2.03 2.15 2k8fB1 PRO 27 HD2 -0.00 0.03 0.22 -0.04 3.68 3.89 2k8fB1 PRO 27 HD3 -0.01 0.37 0.34 -0.04 3.65 4.31 2k8fB1 GLU 28 H 0.00 0.14 -0.05 -0.55 8.60 8.15 2k8fB1 GLU 28 HA 0.00 0.17 0.84 -0.75 4.29 4.54 2k8fB1 GLU 28 HB2 0.00 -0.02 -0.00 -0.04 2.09 2.03 2k8fB1 GLU 28 HB3 0.00 0.03 -0.09 -0.04 1.99 1.90 2k8fB1 GLU 28 HG2 -0.00 0.06 -0.11 -0.04 2.34 2.25 2k8fB1 GLU 28 HG3 -0.00 -0.10 -0.43 -0.04 2.34 1.76 2k8fB1 ASN 29 H 0.01 0.15 0.04 -0.55 8.53 8.18 2k8fB1 ASN 29 HA 0.03 -0.02 0.32 -0.75 4.76 4.34 2k8fB1 ASN 29 HB2 0.02 -0.01 0.13 -0.04 2.88 2.98 2k8fB1 ASN 29 HB3 0.02 -0.02 0.10 -0.04 2.79 2.84 2k8fB1 ASN 29 HD21 0.02 -0.04 0.02 -0.04 7.03 6.99 2k8fB1 ASN 29 HD22 0.02 -0.02 0.00 -0.04 7.74 7.71 2k8fB1 ASN 30 H 0.04 0.00 0.00 -0.55 8.53 8.02 2k8fB1 ASN 30 HA 0.03 -0.00 0.42 -0.75 4.76 4.45 2k8fB1 ASN 30 HB2 0.05 -0.06 0.04 -0.04 2.88 2.87 2k8fB1 ASN 30 HB3 0.04 0.04 -0.05 -0.04 2.79 2.77 2k8fB1 ASN 30 HD21 0.10 -0.04 0.03 -0.04 7.03 7.08 2k8fB1 ASN 30 HD22 0.12 0.07 0.06 -0.04 7.74 7.95 2k8fB1 VAL 31 H 0.02 0.10 0.20 -0.55 8.24 8.01 2k8fB1 VAL 31 HA 0.01 0.16 0.93 -0.75 4.13 4.47 2k8fB1 VAL 31 HB 0.01 0.01 0.14 -0.04 2.12 2.23 2k8fB1 VAL 31 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.92 2k8fB1 VAL 31 HG23 0.01 0.03 -0.04 -0.04 0.95 0.91 2k8fB1 LEU 32 H 0.01 0.15 0.18 -0.55 8.37 8.17 2k8fB1 LEU 32 HA 0.01 0.18 0.64 -0.75 4.35 4.43 2k8fB1 LEU 32 HB2 0.01 -0.02 0.05 -0.04 1.64 1.64 2k8fB1 LEU 32 HB3 0.01 -0.00 0.06 -0.04 1.64 1.67 2k8fB1 LEU 32 HG 0.02 0.03 -0.13 -0.04 1.64 1.51 2k8fB1 LEU 32 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 2k8fB1 LEU 32 HD23 0.02 0.01 -0.08 -0.04 0.89 0.79 2k8fB1 SER 33 H 0.01 -0.06 -0.06 -0.55 8.46 7.80 2k8fB1 SER 33 HA 0.01 0.02 0.33 -0.75 4.49 4.09 2k8fB1 SER 33 HB2 0.01 -0.06 0.11 -0.04 3.95 3.97 2k8fB1 SER 33 HB3 0.01 0.00 0.06 -0.04 3.93 3.95 2k8fB1 PRO 34 HA 0.01 0.07 0.55 -0.51 4.44 4.55 2k8fB1 PRO 34 HB2 0.00 0.01 -0.01 -0.04 2.28 2.25 2k8fB1 PRO 34 HB3 0.00 0.04 0.14 -0.04 2.02 2.16 2k8fB1 PRO 34 HG2 0.00 -0.02 0.02 -0.04 2.03 1.99 2k8fB1 PRO 34 HG3 0.00 -0.01 0.05 -0.04 2.03 2.03 2k8fB1 PRO 34 HD2 0.00 -0.01 0.16 -0.04 3.68 3.79 2k8fB1 PRO 34 HD3 0.01 0.12 -0.07 -0.04 3.65 3.67 2k8fB1 LEU 35 H 0.00 0.10 0.18 -0.55 8.37 8.11 2k8fB1 LEU 35 HA 0.00 0.20 0.81 -0.75 4.35 4.61 2k8fB1 LEU 35 HB2 0.00 -0.09 0.06 -0.04 1.64 1.57 2k8fB1 LEU 35 HB3 0.00 0.06 0.06 -0.04 1.64 1.72 2k8fB1 LEU 35 HG 0.00 -0.02 0.02 -0.04 1.64 1.60 2k8fB1 LEU 35 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 2k8fB1 LEU 35 HD23 0.00 0.03 -0.19 -0.04 0.89 0.69 2k8fB1 PRO 36 HA 0.00 0.04 0.42 -0.51 4.44 4.40 2k8fB1 PRO 36 HB2 0.00 0.05 -0.04 -0.04 2.28 2.25 2k8fB1 PRO 36 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 2k8fB1 PRO 36 HG2 0.00 0.06 -0.00 -0.04 2.03 2.04 2k8fB1 PRO 36 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 2k8fB1 PRO 36 HD2 0.00 0.09 0.19 -0.04 3.68 3.92 2k8fB1 PRO 36 HD3 0.00 0.20 0.18 -0.04 3.65 4.00 2k8fB1 SER 37 H 0.00 0.11 0.12 -0.55 8.46 8.14 2k8fB1 SER 37 HA 0.00 -0.06 0.34 -0.75 4.49 4.03 2k8fB1 SER 37 HB2 0.00 0.03 0.10 -0.04 3.95 4.04 2k8fB1 SER 37 HB3 0.00 0.01 0.06 -0.04 3.93 3.96 2k8fB1 GLN 38 H 0.00 -0.00 0.03 -0.55 8.47 7.95 2k8fB1 GLN 38 HA 0.00 0.19 0.81 -0.75 4.36 4.61 2k8fB1 GLN 38 HB2 0.00 0.14 0.02 -0.04 2.15 2.27 2k8fB1 GLN 38 HB3 0.00 -0.08 0.03 -0.04 2.02 1.93 2k8fB1 GLN 38 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.32 2k8fB1 GLN 38 HG3 0.00 -0.02 -0.06 -0.04 2.39 2.27 2k8fB1 GLN 38 HE21 0.00 -0.03 0.06 -0.04 6.97 6.96 2k8fB1 GLN 38 HE22 0.00 -0.01 0.04 -0.04 7.69 7.68 2k8fB1 ALA 39 H 0.00 -0.01 -0.01 -0.55 8.40 7.83 2k8fB1 ALA 39 HA 0.00 0.25 0.61 -0.75 4.34 4.45 2k8fB1 ALA 39 HB3 0.00 0.01 0.03 -0.04 1.41 1.42