============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 13 1.000 6.826 11.864 -6.409 -99.200 -91.000 PHE 22 1.000 7.218 7.342 0.528 -99.200 -91.000 HIS 31 0.900 7.698 2.317 2.004 -99.200 -91.000 HIS 32 0.900 8.256 2.202 -4.802 -99.200 -91.000 HIS 35 0.900 5.570 -2.293 0.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elyA9 GLY 1 HA2 -0.00 -0.05 0.16 -0.51 4.01 3.61 2elyA9 GLY 1 HA3 -0.00 -0.01 0.18 -0.51 4.01 3.66 2elyA9 SER 2 H -0.00 0.10 0.09 -0.55 8.46 8.11 2elyA9 SER 2 HA -0.00 -0.00 0.32 -0.75 4.49 4.05 2elyA9 SER 2 HB2 -0.00 0.23 -0.02 -0.04 3.95 4.11 2elyA9 SER 2 HB3 -0.00 -0.01 0.16 -0.04 3.93 4.04 2elyA9 SER 3 H -0.00 -0.02 -0.19 -0.55 8.46 7.70 2elyA9 SER 3 HA -0.00 -0.01 0.25 -0.75 4.49 3.98 2elyA9 SER 3 HB2 -0.00 -0.11 -0.18 -0.04 3.95 3.62 2elyA9 SER 3 HB3 -0.00 0.20 0.19 -0.04 3.93 4.27 2elyA9 GLY 4 H -0.00 -0.04 -0.35 -0.55 8.43 7.49 2elyA9 GLY 4 HA2 -0.00 0.09 0.48 -0.51 4.01 4.07 2elyA9 GLY 4 HA3 -0.00 0.10 0.26 -0.51 4.01 3.86 2elyA9 SER 5 H -0.00 0.24 0.18 -0.55 8.46 8.33 2elyA9 SER 5 HA -0.00 0.09 0.64 -0.75 4.49 4.46 2elyA9 SER 5 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.96 2elyA9 SER 5 HB3 -0.00 0.09 -0.27 -0.04 3.93 3.71 2elyA9 SER 6 H -0.00 0.11 0.13 -0.55 8.46 8.15 2elyA9 SER 6 HA -0.00 0.10 0.67 -0.75 4.49 4.51 2elyA9 SER 6 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.97 2elyA9 SER 6 HB3 -0.00 -0.03 0.08 -0.04 3.93 3.94 2elyA9 GLY 7 H -0.00 0.14 0.16 -0.55 8.43 8.18 2elyA9 GLY 7 HA2 -0.00 0.15 0.72 -0.51 4.01 4.37 2elyA9 GLY 7 HA3 -0.00 0.05 0.27 -0.51 4.01 3.82 2elyA9 THR 8 H 0.00 0.12 0.10 -0.55 8.28 7.95 2elyA9 THR 8 HA 0.00 -0.01 0.36 -0.75 4.39 3.99 2elyA9 THR 8 HB 0.00 0.01 0.06 -0.04 4.32 4.35 2elyA9 THR 8 HG23 0.00 -0.00 0.07 -0.04 1.22 1.25 2elyA9 GLY 9 H 0.00 0.17 0.18 -0.55 8.43 8.24 2elyA9 GLY 9 HA2 0.01 -0.05 0.39 -0.51 4.01 3.85 2elyA9 GLY 9 HA3 0.00 0.11 0.35 -0.51 4.01 3.96 2elyA9 GLU 10 H 0.00 0.04 0.13 -0.55 8.60 8.22 2elyA9 GLU 10 HA 0.01 0.22 0.88 -0.75 4.29 4.65 2elyA9 GLU 10 HB2 0.00 -0.01 0.03 -0.04 2.09 2.07 2elyA9 GLU 10 HB3 0.00 -0.07 0.13 -0.04 1.99 2.00 2elyA9 GLU 10 HG2 0.00 -0.03 -0.04 -0.04 2.34 2.23 2elyA9 GLU 10 HG3 0.01 0.03 -0.11 -0.04 2.34 2.22 2elyA9 LYS 11 H 0.01 -0.05 0.13 -0.55 8.42 7.95 2elyA9 LYS 11 HA 0.05 0.08 0.44 -0.75 4.32 4.14 2elyA9 LYS 11 HB2 0.06 0.07 0.13 -0.04 1.87 2.08 2elyA9 LYS 11 HB3 0.09 0.19 0.15 -0.04 1.79 2.18 2elyA9 LYS 11 HG2 -0.00 -0.09 0.10 -0.04 1.46 1.43 2elyA9 LYS 11 HG3 -0.02 -0.06 -0.06 -0.04 1.46 1.28 2elyA9 LYS 11 HD2 0.02 0.05 -0.04 -0.04 1.69 1.68 2elyA9 LYS 11 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 2elyA9 LYS 11 HE2 -0.02 -0.03 -0.25 -0.04 2.99 2.66 2elyA9 LYS 11 HE3 0.05 0.25 -0.30 -0.04 2.99 2.94 2elyA9 PRO 12 HA -0.01 0.14 0.40 -0.51 4.44 4.46 2elyA9 PRO 12 HB2 0.09 -0.03 -0.05 -0.04 2.28 2.25 2elyA9 PRO 12 HB3 0.06 0.05 0.10 -0.04 2.02 2.19 2elyA9 PRO 12 HG2 0.40 -0.05 0.07 -0.04 2.03 2.41 2elyA9 PRO 12 HG3 0.16 0.04 0.08 -0.04 2.03 2.27 2elyA9 PRO 12 HD2 0.13 0.16 0.31 -0.04 3.68 4.24 2elyA9 PRO 12 HD3 0.08 0.17 0.23 -0.04 3.65 4.09 2elyA9 PHE 13 H 0.32 0.22 -0.05 -0.55 8.34 8.28 2elyA9 PHE 13 HA 0.05 0.22 0.84 -0.75 4.62 4.97 2elyA9 PHE 13 HB2 0.11 -0.02 -0.07 -0.04 3.15 3.13 2elyA9 PHE 13 HB3 0.04 -0.04 -0.12 -0.04 3.06 2.89 2elyA9 PHE 13 HD2 -0.00 0.01 -0.17 -0.04 7.28 7.07 2elyA9 PHE 13 HE2 -0.00 0.04 -0.08 -0.04 7.38 7.29 2elyA9 PHE 13 HZ 0.00 0.03 -0.06 -0.04 7.32 7.25 2elyA9 LYS 14 H 0.13 0.24 0.08 -0.55 8.42 8.32 2elyA9 LYS 14 HA 0.29 0.10 0.51 -0.75 4.32 4.47 2elyA9 LYS 14 HB2 0.07 -0.05 -0.08 -0.04 1.87 1.77 2elyA9 LYS 14 HB3 0.09 0.05 -0.08 -0.04 1.79 1.81 2elyA9 LYS 14 HG2 0.10 0.08 0.09 -0.04 1.46 1.69 2elyA9 LYS 14 HG3 0.06 -0.01 -0.56 -0.04 1.46 0.90 2elyA9 LYS 14 HD2 0.04 0.32 0.05 -0.04 1.69 2.05 2elyA9 LYS 14 HD3 0.03 -0.23 -0.01 -0.04 1.68 1.42 2elyA9 LYS 14 HE2 0.02 0.02 -0.08 -0.04 2.99 2.90 2elyA9 LYS 14 HE3 0.03 -0.07 -0.05 -0.04 2.99 2.85 2elyA9 CYS 15 H 0.31 0.12 -0.03 -0.55 8.50 8.35 2elyA9 CYS 15 HA 0.24 0.13 0.44 -0.75 4.58 4.64 2elyA9 CYS 15 HB2 0.40 0.12 0.12 -0.04 2.97 3.57 2elyA9 CYS 15 HB3 0.25 -0.38 0.24 -0.04 2.97 3.04 2elyA9 VAL 16 H 0.26 0.18 0.19 -0.55 8.24 8.33 2elyA9 VAL 16 HA 0.04 0.23 0.56 -0.75 4.13 4.20 2elyA9 VAL 16 HB 0.04 0.03 0.12 -0.04 2.12 2.27 2elyA9 VAL 16 HG13 -0.10 -0.01 -0.03 -0.04 0.97 0.78 2elyA9 VAL 16 HG23 -0.02 0.02 0.12 -0.04 0.95 1.03 2elyA9 GLU 17 H -0.02 -0.25 -0.50 -0.55 8.60 7.28 2elyA9 GLU 17 HA -0.13 0.30 0.91 -0.75 4.29 4.62 2elyA9 GLU 17 HB2 -1.37 -0.10 0.04 -0.04 2.09 0.62 2elyA9 GLU 17 HB3 -0.68 0.10 0.03 -0.04 1.99 1.39 2elyA9 GLU 17 HG2 -0.26 -0.14 -0.29 -0.04 2.34 1.61 2elyA9 GLU 17 HG3 -0.55 0.00 -0.01 -0.04 2.34 1.74 2elyA9 CYS 18 H 0.05 -0.30 0.02 -0.55 8.50 7.73 2elyA9 CYS 18 HA 0.09 0.31 0.90 -0.75 4.58 5.13 2elyA9 CYS 18 HB2 0.15 0.06 0.02 -0.04 2.97 3.16 2elyA9 CYS 18 HB3 0.30 0.09 -0.05 -0.04 2.97 3.26 2elyA9 GLY 19 H 0.11 -0.24 0.14 -0.55 8.43 7.90 2elyA9 GLY 19 HA2 0.08 0.25 0.33 -0.51 4.01 4.16 2elyA9 GLY 19 HA3 0.05 0.19 0.70 -0.51 4.01 4.45 2elyA9 LYS 20 H 0.12 -0.18 0.06 -0.55 8.42 7.88 2elyA9 LYS 20 HA -0.06 0.16 0.31 -0.75 4.32 3.98 2elyA9 LYS 20 HB2 -0.03 -0.05 0.13 -0.04 1.87 1.88 2elyA9 LYS 20 HB3 -0.19 -0.03 -0.01 -0.04 1.79 1.51 2elyA9 LYS 20 HG2 -0.29 -0.03 0.16 -0.04 1.46 1.27 2elyA9 LYS 20 HG3 -0.18 0.06 0.05 -0.04 1.46 1.35 2elyA9 LYS 20 HD2 -0.39 0.05 0.03 -0.04 1.69 1.33 2elyA9 LYS 20 HD3 -0.71 -0.04 -0.00 -0.04 1.68 0.89 2elyA9 LYS 20 HE2 -2.49 -0.11 -0.22 -0.04 2.99 0.13 2elyA9 LYS 20 HE3 -0.71 0.08 0.11 -0.04 2.99 2.43 2elyA9 GLY 21 H -0.36 0.15 0.16 -0.55 8.43 7.84 2elyA9 GLY 21 HA2 0.04 0.44 1.09 -0.51 4.01 5.07 2elyA9 GLY 21 HA3 -0.09 -0.01 0.37 -0.51 4.01 3.76 2elyA9 PHE 22 H 0.28 0.73 0.20 -0.55 8.34 9.00 2elyA9 PHE 22 HA -0.03 0.22 0.94 -0.75 4.62 5.00 2elyA9 PHE 22 HB2 0.01 0.07 -0.05 -0.04 3.15 3.14 2elyA9 PHE 22 HB3 -0.08 -0.17 0.06 -0.04 3.06 2.83 2elyA9 PHE 22 HD2 -0.03 0.01 -0.36 -0.04 7.28 6.86 2elyA9 PHE 22 HE2 -0.10 -0.04 -0.10 -0.04 7.38 7.09 2elyA9 PHE 22 HZ -0.73 0.02 -0.04 -0.04 7.32 6.53 2elyA9 SER 23 H 0.10 0.14 0.16 -0.55 8.46 8.31 2elyA9 SER 23 HA 0.07 0.24 0.84 -0.75 4.49 4.89 2elyA9 SER 23 HB2 0.02 0.06 0.19 -0.04 3.95 4.17 2elyA9 SER 23 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 2elyA9 ARG 24 H -0.07 0.12 -0.14 -0.55 8.46 7.82 2elyA9 ARG 24 HA -0.52 0.23 0.43 -0.75 4.34 3.73 2elyA9 ARG 24 HB2 -0.24 -0.24 0.15 -0.04 1.90 1.53 2elyA9 ARG 24 HB3 -0.15 0.29 0.15 -0.04 1.80 2.04 2elyA9 ARG 24 HG2 -0.06 -0.04 -0.47 -0.04 1.67 1.06 2elyA9 ARG 24 HG3 -0.10 -0.28 -0.07 -0.04 1.67 1.18 2elyA9 ARG 24 HD2 -0.04 0.03 -0.04 -0.04 3.22 3.13 2elyA9 ARG 24 HD3 -0.08 -0.00 -0.01 -0.04 3.22 3.09 2elyA9 ARG 25 H -0.61 0.26 0.16 -0.55 8.46 7.71 2elyA9 ARG 25 HA -0.60 0.17 0.59 -0.75 4.34 3.75 2elyA9 ARG 25 HB2 -0.01 0.07 0.05 -0.04 1.90 1.97 2elyA9 ARG 25 HB3 -0.14 0.09 0.07 -0.04 1.80 1.78 2elyA9 ARG 25 HG2 -0.21 -0.17 0.16 -0.04 1.67 1.41 2elyA9 ARG 25 HG3 -0.08 0.05 -0.09 -0.04 1.67 1.52 2elyA9 ARG 25 HD2 -0.01 0.04 0.02 -0.04 3.22 3.23 2elyA9 ARG 25 HD3 0.06 0.06 0.01 -0.04 3.22 3.30 2elyA9 SER 26 H -0.23 0.09 0.00 -0.55 8.46 7.78 2elyA9 SER 26 HA -0.10 0.17 0.45 -0.75 4.49 4.25 2elyA9 SER 26 HB2 -0.06 0.10 0.00 -0.04 3.95 3.95 2elyA9 SER 26 HB3 -0.08 0.07 0.10 -0.04 3.93 3.98 2elyA9 ALA 27 H -0.15 0.05 -0.27 -0.55 8.40 7.49 2elyA9 ALA 27 HA -0.01 0.16 0.40 -0.75 4.34 4.13 2elyA9 ALA 27 HB3 0.14 0.03 0.03 -0.04 1.41 1.57 2elyA9 LEU 28 H -0.42 0.13 -0.54 -0.55 8.37 6.98 2elyA9 LEU 28 HA -2.05 0.09 0.48 -0.75 4.35 2.11 2elyA9 LEU 28 HB2 -0.88 -0.02 -0.08 -0.04 1.64 0.62 2elyA9 LEU 28 HB3 -0.39 0.08 0.09 -0.04 1.64 1.38 2elyA9 LEU 28 HG -0.59 0.06 -0.34 -0.04 1.64 0.72 2elyA9 LEU 28 HD13 -0.68 -0.02 -0.21 -0.04 0.93 -0.02 2elyA9 LEU 28 HD23 0.15 0.02 -0.16 -0.04 0.89 0.86 2elyA9 ASN 29 H -0.28 0.43 -0.16 -0.55 8.53 7.97 2elyA9 ASN 29 HA -0.07 0.06 0.45 -0.75 4.76 4.44 2elyA9 ASN 29 HB2 -0.08 0.03 0.18 -0.04 2.88 2.98 2elyA9 ASN 29 HB3 -0.01 -0.00 0.04 -0.04 2.79 2.78 2elyA9 ASN 29 HD21 -0.05 -0.10 -0.18 -0.04 7.03 6.66 2elyA9 ASN 29 HD22 -0.00 -0.07 -0.09 -0.04 7.74 7.53 2elyA9 VAL 30 H -0.12 0.33 -0.32 -0.55 8.24 7.58 2elyA9 VAL 30 HA -0.00 0.11 0.50 -0.75 4.13 3.98 2elyA9 VAL 30 HB -0.01 0.03 0.09 -0.04 2.12 2.18 2elyA9 VAL 30 HG13 0.01 -0.01 0.08 -0.04 0.97 1.01 2elyA9 VAL 30 HG23 0.03 -0.00 -0.04 -0.04 0.95 0.89 2elyA9 HIS 31 H -0.02 0.30 -0.23 -0.55 8.41 7.91 2elyA9 HIS 31 HA 0.07 0.09 0.40 -0.75 4.63 4.43 2elyA9 HIS 31 HB2 0.27 0.03 0.11 -0.04 3.26 3.64 2elyA9 HIS 31 HB3 -0.11 0.06 0.13 -0.04 3.20 3.23 2elyA9 HIS 31 HD2 0.24 -0.03 -0.16 -0.04 6.97 6.98 2elyA9 HIS 31 HE1 0.09 0.05 0.00 -0.04 7.75 7.86 2elyA9 HIS 32 H -0.01 0.22 -0.74 -0.55 8.41 7.34 2elyA9 HIS 32 HA 0.07 -0.02 0.45 -0.75 4.63 4.38 2elyA9 HIS 32 HB2 -0.01 0.28 0.15 -0.04 3.26 3.64 2elyA9 HIS 32 HB3 0.01 -0.00 -0.03 -0.04 3.20 3.13 2elyA9 HIS 32 HD2 0.10 -0.07 0.02 -0.04 6.97 6.98 2elyA9 HIS 32 HE1 0.00 0.02 -0.04 -0.04 7.75 7.69 2elyA9 LYS 33 H 0.06 0.35 -0.22 -0.55 8.42 8.06 2elyA9 LYS 33 HA 0.03 0.04 0.30 -0.75 4.32 3.93 2elyA9 LYS 33 HB2 0.01 0.23 0.13 -0.04 1.87 2.20 2elyA9 LYS 33 HB3 0.00 -0.00 -0.04 -0.04 1.79 1.71 2elyA9 LYS 33 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 2elyA9 LYS 33 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 2elyA9 LYS 33 HD2 0.02 -0.04 0.05 -0.04 1.69 1.68 2elyA9 LYS 33 HD3 0.04 0.12 0.21 -0.04 1.68 2.01 2elyA9 LYS 33 HE2 0.01 0.05 0.15 -0.04 2.99 3.16 2elyA9 LYS 33 HE3 0.01 -0.03 0.03 -0.04 2.99 2.97 2elyA9 LEU 34 H -0.07 0.18 -0.79 -0.55 8.37 7.14 2elyA9 LEU 34 HA -0.08 0.05 0.36 -0.75 4.35 3.92 2elyA9 LEU 34 HB2 -0.40 0.17 0.10 -0.04 1.64 1.46 2elyA9 LEU 34 HB3 -0.20 -0.03 0.02 -0.04 1.64 1.38 2elyA9 LEU 34 HG -0.08 0.00 0.01 -0.04 1.64 1.53 2elyA9 LEU 34 HD13 -0.03 -0.04 0.04 -0.04 0.93 0.86 2elyA9 LEU 34 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.77 2elyA9 HIS 35 H -0.01 0.32 -0.11 -0.55 8.41 8.06 2elyA9 HIS 35 HA -0.03 0.08 0.54 -0.75 4.63 4.47 2elyA9 HIS 35 HB2 -0.01 0.10 0.21 -0.04 3.26 3.52 2elyA9 HIS 35 HB3 -0.01 -0.01 0.01 -0.04 3.20 3.15 2elyA9 HIS 35 HD2 -0.06 0.06 0.03 -0.04 6.97 6.95 2elyA9 HIS 35 HE1 0.09 0.08 -0.14 -0.04 7.75 7.73 2elyA9 THR 36 H 0.06 0.42 -0.13 -0.55 8.28 8.09 2elyA9 THR 36 HA 0.02 0.07 0.51 -0.75 4.39 4.24 2elyA9 THR 36 HB 0.00 -0.05 0.05 -0.04 4.32 4.28 2elyA9 THR 36 HG23 0.01 0.05 0.00 -0.04 1.22 1.25 2elyA9 GLY 37 H 0.01 0.50 -0.85 -0.55 8.43 7.54 2elyA9 GLY 37 HA2 -0.00 0.12 0.95 -0.51 4.01 4.57 2elyA9 GLY 37 HA3 -0.01 0.09 0.22 -0.51 4.01 3.80 2elyA9 GLU 38 H -0.00 0.15 0.13 -0.55 8.60 8.33 2elyA9 GLU 38 HA -0.00 0.01 0.29 -0.75 4.29 3.84 2elyA9 GLU 38 HB2 -0.01 0.05 -0.29 -0.04 2.09 1.81 2elyA9 GLU 38 HB3 -0.00 0.01 0.21 -0.04 1.99 2.16 2elyA9 GLU 38 HG2 -0.00 0.00 0.06 -0.04 2.34 2.36 2elyA9 GLU 38 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 2elyA9 LYS 39 H 0.00 -0.07 -0.91 -0.55 8.42 6.89 2elyA9 LYS 39 HA 0.01 0.19 0.64 -0.75 4.32 4.40 2elyA9 LYS 39 HB2 0.01 0.13 -0.02 -0.04 1.87 1.95 2elyA9 LYS 39 HB3 0.00 -0.07 -0.00 -0.04 1.79 1.68 2elyA9 LYS 39 HG2 0.01 -0.15 0.05 -0.04 1.46 1.33 2elyA9 LYS 39 HG3 0.02 0.12 0.08 -0.04 1.46 1.64 2elyA9 LYS 39 HD2 0.01 0.06 0.00 -0.04 1.69 1.72 2elyA9 LYS 39 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 2elyA9 LYS 39 HE2 0.00 -0.11 0.02 -0.04 2.99 2.87 2elyA9 LYS 39 HE3 0.01 0.05 0.00 -0.04 2.99 3.01 2elyA9 PRO 40 HA 0.00 0.07 0.33 -0.51 4.44 4.33 2elyA9 PRO 40 HB2 0.00 0.14 0.03 -0.04 2.28 2.41 2elyA9 PRO 40 HB3 0.00 0.00 0.10 -0.04 2.02 2.09 2elyA9 PRO 40 HG2 0.00 -0.04 0.01 -0.04 2.03 1.97 2elyA9 PRO 40 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2elyA9 PRO 40 HD2 0.01 0.04 0.26 -0.04 3.68 3.94 2elyA9 PRO 40 HD3 0.01 0.29 0.30 -0.04 3.65 4.21 2elyA9 SER 41 H 0.00 -0.05 -0.83 -0.55 8.46 7.04 2elyA9 SER 41 HA -0.00 -0.04 0.19 -0.75 4.49 3.88 2elyA9 SER 41 HB2 -0.00 -0.01 -0.19 -0.04 3.95 3.71 2elyA9 SER 41 HB3 -0.00 0.17 0.05 -0.04 3.93 4.11 2elyA9 GLY 42 H 0.00 -0.05 -0.14 -0.55 8.43 7.70 2elyA9 GLY 42 HA2 0.00 -0.06 0.24 -0.51 4.01 3.68 2elyA9 GLY 42 HA3 -0.00 0.08 0.35 -0.51 4.01 3.93 2elyA9 PRO 43 HA 0.00 -0.05 0.44 -0.51 4.44 4.33 2elyA9 PRO 43 HB2 -0.00 0.13 -0.05 -0.04 2.28 2.32 2elyA9 PRO 43 HB3 0.00 -0.04 0.09 -0.04 2.02 2.03 2elyA9 PRO 43 HG2 -0.00 0.04 0.10 -0.04 2.03 2.13 2elyA9 PRO 43 HG3 -0.00 -0.01 0.08 -0.04 2.03 2.05 2elyA9 PRO 43 HD2 -0.00 0.17 0.22 -0.04 3.68 4.03 2elyA9 PRO 43 HD3 -0.00 0.04 0.16 -0.04 3.65 3.81 2elyA9 SER 44 H 0.00 0.02 0.15 -0.55 8.46 8.09 2elyA9 SER 44 HA -0.00 0.10 0.35 -0.75 4.49 4.19 2elyA9 SER 44 HB2 0.00 -0.04 0.09 -0.04 3.95 3.96 2elyA9 SER 44 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 2elyA9 SER 45 H -0.00 0.11 0.17 -0.55 8.46 8.19 2elyA9 SER 45 HA -0.00 -0.02 0.34 -0.75 4.49 4.06 2elyA9 SER 45 HB2 -0.00 0.14 -0.04 -0.04 3.95 4.01 2elyA9 SER 45 HB3 -0.00 -0.03 0.17 -0.04 3.93 4.03 2elyA9 GLY 46 H -0.00 0.22 -0.23 -0.55 8.43 7.87 2elyA9 GLY 46 HA2 -0.00 0.17 0.74 -0.51 4.01 4.41 2elyA9 GLY 46 HA3 -0.00 0.14 0.11 -0.51 4.01 3.75