============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 1 1.000 -14.773 -0.947 -5.342 -99.200 -91.000 HIS 5 0.900 -15.296 12.483 -5.232 -99.200 -91.000 HIS 10 0.900 -19.293 6.199 2.679 -99.200 -91.000 TYR 16 0.840 -15.357 3.393 14.838 -99.200 -91.000 PHE 24 1.000 -9.184 10.334 12.530 -99.200 -91.000 PHE 25 1.000 -3.132 11.154 15.660 -99.200 -91.000 TYR 26 0.840 -5.275 13.812 8.974 -99.200 -91.000 TYR 33 0.840 -9.518 24.557 13.836 -99.200 -91.000 TYR 53 0.840 0.610 4.218 -0.579 -99.200 -91.000 TYR 58 0.840 -3.275 11.200 5.006 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1efeA15 PHE 1 HA 0.01 -0.09 0.20 -0.75 4.62 3.99 1efeA15 PHE 1 HB2 0.01 -0.02 0.05 -0.04 3.15 3.15 1efeA15 PHE 1 HB3 0.00 -0.01 -0.04 -0.04 3.06 2.98 1efeA15 PHE 1 HD2 0.01 -0.02 -0.03 -0.04 7.28 7.20 1efeA15 PHE 1 HE2 0.01 -0.03 0.03 -0.04 7.38 7.35 1efeA15 PHE 1 HZ 0.02 -0.05 0.04 -0.04 7.32 7.28 1efeA15 VAL 2 H -0.96 0.09 0.11 -0.55 8.24 6.94 1efeA15 VAL 2 HA -0.13 0.23 0.84 -0.75 4.13 4.31 1efeA15 VAL 2 HB -0.17 -0.09 0.05 -0.04 2.12 1.87 1efeA15 VAL 2 HG13 -0.10 0.01 -0.26 -0.04 0.97 0.58 1efeA15 VAL 2 HG23 -0.27 0.00 -0.07 -0.04 0.95 0.57 1efeA15 ASN 3 H -0.14 0.16 -0.02 -0.55 8.53 7.99 1efeA15 ASN 3 HA -0.15 0.12 0.66 -0.75 4.76 4.64 1efeA15 ASN 3 HB2 -0.02 0.08 -0.32 -0.04 2.88 2.58 1efeA15 ASN 3 HB3 -0.05 -0.01 0.14 -0.04 2.79 2.82 1efeA15 ASN 3 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 1efeA15 ASN 3 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 1efeA15 GLN 4 H -0.14 0.24 0.08 -0.55 8.47 8.10 1efeA15 GLN 4 HA -0.22 0.17 0.71 -0.75 4.36 4.26 1efeA15 GLN 4 HB2 -0.14 -0.02 -0.09 -0.04 2.15 1.86 1efeA15 GLN 4 HB3 -0.10 0.02 0.07 -0.04 2.02 1.97 1efeA15 GLN 4 HG2 -0.11 0.18 -0.08 -0.04 2.40 2.36 1efeA15 GLN 4 HG3 -0.13 -0.29 -0.64 -0.04 2.39 1.28 1efeA15 GLN 4 HE21 -0.14 -0.08 -0.06 -0.04 6.97 6.65 1efeA15 GLN 4 HE22 -0.15 0.02 -0.03 -0.04 7.69 7.48 1efeA15 HIS 5 H -0.11 0.12 0.11 -0.55 8.41 7.99 1efeA15 HIS 5 HA 0.02 0.06 0.48 -0.75 4.63 4.43 1efeA15 HIS 5 HB2 -0.00 -0.13 0.10 -0.04 3.26 3.19 1efeA15 HIS 5 HB3 0.01 0.15 -0.01 -0.04 3.20 3.30 1efeA15 HIS 5 HD2 -0.01 -0.11 0.04 -0.04 6.97 6.85 1efeA15 HIS 5 HE1 0.01 -0.10 -0.18 -0.04 7.75 7.44 1efeA15 LEU 6 H 0.13 0.18 0.14 -0.55 8.37 8.26 1efeA15 LEU 6 HA 0.19 0.04 0.45 -0.75 4.35 4.27 1efeA15 LEU 6 HB2 0.06 -0.01 0.25 -0.04 1.64 1.90 1efeA15 LEU 6 HB3 0.01 -0.03 0.05 -0.04 1.64 1.63 1efeA15 LEU 6 HG 0.08 0.05 -0.01 -0.04 1.64 1.72 1efeA15 LEU 6 HD13 0.03 0.00 0.05 -0.04 0.93 0.97 1efeA15 LEU 6 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 1efeA15 CYS 7 H 0.12 0.27 0.18 -0.55 8.50 8.53 1efeA15 CYS 7 HA 0.00 0.14 0.63 -0.75 4.58 4.61 1efeA15 CYS 7 HB2 0.05 0.08 -0.21 -0.04 2.97 2.85 1efeA15 CYS 7 HB3 0.01 -0.10 0.03 -0.04 2.97 2.86 1efeA15 GLY 8 H -0.01 0.14 0.12 -0.55 8.43 8.14 1efeA15 GLY 8 HA2 -0.01 0.10 0.35 -0.51 4.01 3.94 1efeA15 GLY 8 HA3 0.01 0.05 0.44 -0.51 4.01 3.99 1efeA15 SER 9 H 0.01 0.18 0.23 -0.55 8.46 8.32 1efeA15 SER 9 HA -0.02 0.10 0.47 -0.75 4.49 4.29 1efeA15 SER 9 HB2 0.01 0.01 0.15 -0.04 3.95 4.07 1efeA15 SER 9 HB3 -0.01 0.05 0.06 -0.04 3.93 3.99 1efeA15 HIS 10 H 0.10 0.16 -0.02 -0.55 8.41 8.11 1efeA15 HIS 10 HA -0.03 0.06 0.39 -0.75 4.63 4.29 1efeA15 HIS 10 HB2 -0.03 -0.01 0.14 -0.04 3.26 3.33 1efeA15 HIS 10 HB3 -0.02 0.09 0.14 -0.04 3.20 3.37 1efeA15 HIS 10 HD2 -0.03 0.02 -0.14 -0.04 6.97 6.79 1efeA15 HIS 10 HE1 -0.04 0.04 -0.03 -0.04 7.75 7.67 1efeA15 LEU 11 H 0.02 0.40 -0.54 -0.55 8.37 7.71 1efeA15 LEU 11 HA -0.10 0.03 0.23 -0.75 4.35 3.76 1efeA15 LEU 11 HB2 -0.01 -0.04 -0.48 -0.04 1.64 1.07 1efeA15 LEU 11 HB3 -0.05 0.13 -0.18 -0.04 1.64 1.51 1efeA15 LEU 11 HG -0.09 -0.00 -0.32 -0.04 1.64 1.19 1efeA15 LEU 11 HD13 -0.03 0.07 -0.08 -0.04 0.93 0.85 1efeA15 LEU 11 HD23 -0.06 -0.02 -0.14 -0.04 0.89 0.62 1efeA15 VAL 12 H -0.07 0.24 -0.40 -0.55 8.24 7.46 1efeA15 VAL 12 HA -0.15 0.04 0.35 -0.75 4.13 3.60 1efeA15 VAL 12 HB -0.08 0.17 0.14 -0.04 2.12 2.30 1efeA15 VAL 12 HG13 -0.11 0.00 -0.10 -0.04 0.97 0.71 1efeA15 VAL 12 HG23 -0.08 0.02 0.00 -0.04 0.95 0.85 1efeA15 GLU 13 H -0.10 0.37 -0.20 -0.55 8.60 8.13 1efeA15 GLU 13 HA -0.06 0.03 0.36 -0.75 4.29 3.87 1efeA15 GLU 13 HB2 -0.17 0.13 0.18 -0.04 2.09 2.19 1efeA15 GLU 13 HB3 -0.07 -0.01 0.00 -0.04 1.99 1.88 1efeA15 GLU 13 HG2 -0.07 -0.01 0.02 -0.04 2.34 2.25 1efeA15 GLU 13 HG3 -0.06 0.09 0.07 -0.04 2.34 2.39 1efeA15 ALA 14 H -0.21 0.49 -0.17 -0.55 8.40 7.95 1efeA15 ALA 14 HA -0.08 0.03 0.37 -0.75 4.34 3.90 1efeA15 ALA 14 HB3 -0.17 0.03 0.07 -0.04 1.41 1.31 1efeA15 LEU 15 H -0.09 0.51 -0.10 -0.55 8.37 8.14 1efeA15 LEU 15 HA -0.01 0.01 0.35 -0.75 4.35 3.95 1efeA15 LEU 15 HB2 -0.23 0.07 0.14 -0.04 1.64 1.58 1efeA15 LEU 15 HB3 -0.33 -0.02 -0.03 -0.04 1.64 1.22 1efeA15 LEU 15 HG -0.07 0.04 0.08 -0.04 1.64 1.64 1efeA15 LEU 15 HD13 -0.16 -0.03 -0.11 -0.04 0.93 0.59 1efeA15 LEU 15 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.91 1efeA15 TYR 16 H 0.02 0.57 -0.17 -0.55 8.29 8.15 1efeA15 TYR 16 HA -0.07 0.01 0.34 -0.75 4.56 4.08 1efeA15 TYR 16 HB2 -0.11 0.01 0.10 -0.04 3.06 3.02 1efeA15 TYR 16 HB3 -0.07 0.04 0.16 -0.04 2.98 3.07 1efeA15 TYR 16 HD2 -0.04 -0.01 -0.11 -0.04 7.15 6.95 1efeA15 TYR 16 HE2 -0.00 -0.03 -0.03 -0.04 6.85 6.75 1efeA15 LEU 17 H 0.12 0.56 -0.10 -0.55 8.37 8.40 1efeA15 LEU 17 HA 0.02 0.01 0.42 -0.75 4.35 4.05 1efeA15 LEU 17 HB2 0.03 0.09 0.18 -0.04 1.64 1.90 1efeA15 LEU 17 HB3 0.03 -0.06 0.01 -0.04 1.64 1.58 1efeA15 LEU 17 HG 0.18 0.02 0.11 -0.04 1.64 1.91 1efeA15 LEU 17 HD13 0.02 -0.05 -0.04 -0.04 0.93 0.82 1efeA15 LEU 17 HD23 0.11 -0.01 0.01 -0.04 0.89 0.95 1efeA15 VAL 18 H 0.00 0.59 -0.14 -0.55 8.24 8.14 1efeA15 VAL 18 HA 0.01 -0.02 0.42 -0.75 4.13 3.79 1efeA15 VAL 18 HB 0.02 0.06 0.14 -0.04 2.12 2.30 1efeA15 VAL 18 HG13 0.04 -0.03 -0.12 -0.04 0.97 0.81 1efeA15 VAL 18 HG23 0.01 -0.08 -0.00 -0.04 0.95 0.84 1efeA15 CYS 19 H -0.01 0.54 -0.12 -0.55 8.50 8.36 1efeA15 CYS 19 HA 0.03 0.05 0.47 -0.75 4.58 4.37 1efeA15 CYS 19 HB2 -0.01 0.13 0.11 -0.04 2.97 3.16 1efeA15 CYS 19 HB3 0.06 -0.02 -0.02 -0.04 2.97 2.95 1efeA15 GLY 20 H -0.13 0.35 -0.35 -0.55 8.43 7.76 1efeA15 GLY 20 HA2 -0.13 -0.00 0.32 -0.51 4.01 3.69 1efeA15 GLY 20 HA3 -0.06 0.02 0.55 -0.51 4.01 4.00 1efeA15 GLU 21 H -0.04 0.27 0.21 -0.55 8.60 8.49 1efeA15 GLU 21 HA -0.05 -0.02 0.39 -0.75 4.29 3.86 1efeA15 GLU 21 HB2 -0.00 0.09 0.12 -0.04 2.09 2.25 1efeA15 GLU 21 HB3 -0.00 -0.02 -0.02 -0.04 1.99 1.91 1efeA15 GLU 21 HG2 -0.01 -0.03 0.05 -0.04 2.34 2.31 1efeA15 GLU 21 HG3 -0.02 0.02 0.12 -0.04 2.34 2.41 1efeA15 ARG 22 H -0.02 0.10 0.12 -0.55 8.46 8.10 1efeA15 ARG 22 HA 0.00 0.10 0.42 -0.75 4.34 4.11 1efeA15 ARG 22 HB2 0.05 0.03 0.16 -0.04 1.90 2.10 1efeA15 ARG 22 HB3 0.06 -0.02 0.22 -0.04 1.80 2.02 1efeA15 ARG 22 HG2 0.12 0.02 0.12 -0.04 1.67 1.90 1efeA15 ARG 22 HG3 0.17 0.00 0.06 -0.04 1.67 1.85 1efeA15 ARG 22 HD2 0.14 -0.01 0.03 -0.04 3.22 3.33 1efeA15 ARG 22 HD3 0.17 -0.00 0.05 -0.04 3.22 3.39 1efeA15 GLY 23 H 0.08 0.81 -0.13 -0.55 8.43 8.64 1efeA15 GLY 23 HA2 0.09 0.17 0.76 -0.51 4.01 4.52 1efeA15 GLY 23 HA3 0.08 0.00 0.23 -0.51 4.01 3.81 1efeA15 PHE 24 H 0.29 0.03 -0.28 -0.55 8.34 7.84 1efeA15 PHE 24 HA 0.19 0.08 0.47 -0.75 4.62 4.60 1efeA15 PHE 24 HB2 0.07 0.07 0.00 -0.04 3.15 3.25 1efeA15 PHE 24 HB3 0.11 -0.01 -0.02 -0.04 3.06 3.09 1efeA15 PHE 24 HD2 0.07 0.05 -0.23 -0.04 7.28 7.13 1efeA15 PHE 24 HE2 0.06 0.02 -0.13 -0.04 7.38 7.29 1efeA15 PHE 24 HZ -0.05 -0.03 -0.11 -0.04 7.32 7.09 1efeA15 PHE 25 H -1.18 0.03 0.12 -0.55 8.34 6.75 1efeA15 PHE 25 HA -0.05 0.12 0.50 -0.75 4.62 4.44 1efeA15 PHE 25 HB2 -0.06 -0.03 -0.02 -0.04 3.15 3.00 1efeA15 PHE 25 HB3 -0.05 0.20 -0.32 -0.04 3.06 2.84 1efeA15 PHE 25 HD2 -0.11 0.08 -0.07 -0.04 7.28 7.14 1efeA15 PHE 25 HE2 -0.10 0.09 0.05 -0.04 7.38 7.38 1efeA15 PHE 25 HZ -0.11 0.03 0.06 -0.04 7.32 7.25 1efeA15 TYR 26 H -2.17 0.12 0.15 -0.55 8.29 5.84 1efeA15 TYR 26 HA -0.73 0.06 0.32 -0.75 4.56 3.46 1efeA15 TYR 26 HB2 -1.02 -0.10 -0.20 -0.04 3.06 1.70 1efeA15 TYR 26 HB3 -0.29 0.10 0.12 -0.04 2.98 2.87 1efeA15 TYR 26 HD2 -0.19 0.02 -0.04 -0.04 7.15 6.91 1efeA15 TYR 26 HE2 -0.38 -0.02 -0.02 -0.04 6.85 6.39 1efeA15 THR 27 H 0.03 0.00 -0.20 -0.55 8.28 7.56 1efeA15 THR 27 HA 0.10 0.16 0.52 -0.75 4.39 4.42 1efeA15 THR 27 HB 0.10 0.08 -0.04 -0.04 4.32 4.42 1efeA15 THR 27 HG23 0.19 0.02 -0.10 -0.04 1.22 1.30 1efeA15 PRO 28 HA 0.07 0.04 0.44 -0.51 4.44 4.48 1efeA15 PRO 28 HB2 0.06 -0.13 -0.18 -0.04 2.28 1.99 1efeA15 PRO 28 HB3 0.10 0.02 0.05 -0.04 2.02 2.15 1efeA15 PRO 28 HG2 0.04 0.07 -0.05 -0.04 2.03 2.06 1efeA15 PRO 28 HG3 0.13 0.07 0.06 -0.04 2.03 2.25 1efeA15 PRO 28 HD2 0.06 0.06 0.21 -0.04 3.68 3.97 1efeA15 PRO 28 HD3 0.11 0.37 0.35 -0.04 3.65 4.43 1efeA15 LYS 29 H 0.03 0.07 0.13 -0.55 8.42 8.11 1efeA15 LYS 29 HA 0.01 0.13 0.42 -0.75 4.32 4.13 1efeA15 LYS 29 HB2 0.02 -0.11 0.15 -0.04 1.87 1.89 1efeA15 LYS 29 HB3 0.01 0.03 0.05 -0.04 1.79 1.83 1efeA15 LYS 29 HG2 0.02 0.07 0.03 -0.04 1.46 1.53 1efeA15 LYS 29 HG3 0.02 -0.01 0.08 -0.04 1.46 1.52 1efeA15 LYS 29 HD2 0.01 -0.00 0.03 -0.04 1.69 1.68 1efeA15 LYS 29 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1efeA15 LYS 29 HE2 0.01 0.01 0.02 -0.04 2.99 3.00 1efeA15 LYS 29 HE3 0.02 -0.01 0.05 -0.04 2.99 3.01 1efeA15 THR 30 H 0.02 -0.09 -0.18 -0.55 8.28 7.49 1efeA15 THR 30 HA -0.03 0.18 0.53 -0.75 4.39 4.31 1efeA15 THR 30 HB 0.01 -0.19 0.08 -0.04 4.32 4.18 1efeA15 THR 30 HG23 -0.00 0.01 -0.00 -0.04 1.22 1.18 1efeA15 ARG 31 H 0.03 -0.01 0.10 -0.55 8.46 8.03 1efeA15 ARG 31 HA 0.05 -0.03 0.34 -0.75 4.34 3.95 1efeA15 ARG 31 HB2 0.11 0.29 -0.27 -0.04 1.90 1.98 1efeA15 ARG 31 HB3 0.08 -0.05 0.18 -0.04 1.80 1.98 1efeA15 ARG 31 HG2 0.05 -0.30 -0.08 -0.04 1.67 1.30 1efeA15 ARG 31 HG3 0.08 0.09 -0.03 -0.04 1.67 1.76 1efeA15 ARG 31 HD2 0.05 0.04 0.06 -0.04 3.22 3.33 1efeA15 ARG 31 HD3 0.04 -0.01 0.10 -0.04 3.22 3.32 1efeA15 ARG 32 H 0.08 0.06 0.18 -0.55 8.46 8.23 1efeA15 ARG 32 HA 0.09 0.15 0.76 -0.75 4.34 4.58 1efeA15 ARG 32 HB2 0.04 -0.01 0.12 -0.04 1.90 2.00 1efeA15 ARG 32 HB3 0.04 -0.03 0.05 -0.04 1.80 1.81 1efeA15 ARG 32 HG2 0.04 0.06 -0.07 -0.04 1.67 1.66 1efeA15 ARG 32 HG3 0.04 -0.08 -0.08 -0.04 1.67 1.50 1efeA15 ARG 32 HD2 0.02 -0.00 -0.00 -0.04 3.22 3.19 1efeA15 ARG 32 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 1efeA15 TYR 33 H 0.14 0.09 0.03 -0.55 8.29 8.01 1efeA15 TYR 33 HA -0.00 0.15 0.75 -0.75 4.56 4.71 1efeA15 TYR 33 HB2 0.01 0.03 -0.13 -0.04 3.06 2.92 1efeA15 TYR 33 HB3 0.00 -0.03 0.23 -0.04 2.98 3.13 1efeA15 TYR 33 HD2 0.00 0.09 -0.08 -0.04 7.15 7.13 1efeA15 TYR 33 HE2 0.01 -0.02 -0.00 -0.04 6.85 6.80 1efeA15 PRO 34 HA 0.02 0.16 0.43 -0.51 4.44 4.53 1efeA15 PRO 34 HB2 -0.02 -0.19 0.17 -0.04 2.28 2.19 1efeA15 PRO 34 HB3 -0.00 0.10 0.12 -0.04 2.02 2.19 1efeA15 PRO 34 HG2 -0.06 -0.08 -0.12 -0.04 2.03 1.73 1efeA15 PRO 34 HG3 -0.02 0.09 0.00 -0.04 2.03 2.06 1efeA15 PRO 34 HD2 -0.09 0.19 -0.06 -0.04 3.68 3.68 1efeA15 PRO 34 HD3 0.01 0.05 -0.10 -0.04 3.65 3.57 1efeA15 GLY 35 H -0.01 0.13 0.16 -0.55 8.43 8.16 1efeA15 GLY 35 HA2 -0.02 0.24 0.70 -0.51 4.01 4.41 1efeA15 GLY 35 HA3 -0.01 0.06 0.34 -0.51 4.01 3.89 1efeA15 ASP 36 H -0.04 0.02 -0.17 -0.55 8.40 7.66 1efeA15 ASP 36 HA -0.04 0.18 0.51 -0.75 4.63 4.54 1efeA15 ASP 36 HB2 -0.04 -0.04 0.06 -0.04 2.71 2.64 1efeA15 ASP 36 HB3 -0.04 0.05 0.14 -0.04 2.70 2.80 1efeA15 VAL 37 H -0.08 0.33 -0.82 -0.55 8.24 7.12 1efeA15 VAL 37 HA -0.16 0.09 0.17 -0.75 4.13 3.48 1efeA15 VAL 37 HB -0.06 0.06 -0.02 -0.04 2.12 2.06 1efeA15 VAL 37 HG13 -0.05 -0.01 -0.22 -0.04 0.97 0.64 1efeA15 VAL 37 HG23 -0.08 -0.01 0.03 -0.04 0.95 0.86 1efeA15 LYS 38 H -0.18 0.12 -0.34 -0.55 8.42 7.46 1efeA15 LYS 38 HA -0.09 0.04 0.45 -0.75 4.32 3.97 1efeA15 LYS 38 HB2 -0.08 -0.05 -0.04 -0.04 1.87 1.66 1efeA15 LYS 38 HB3 -0.14 0.11 0.09 -0.04 1.79 1.81 1efeA15 LYS 38 HG2 -0.03 -0.00 -0.02 -0.04 1.46 1.36 1efeA15 LYS 38 HG3 -0.06 -0.01 -0.15 -0.04 1.46 1.20 1efeA15 LYS 38 HD2 -0.05 -0.05 0.00 -0.04 1.69 1.55 1efeA15 LYS 38 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.58 1efeA15 LYS 38 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1efeA15 LYS 38 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1efeA15 ARG 39 H -0.10 0.38 0.23 -0.55 8.46 8.43 1efeA15 ARG 39 HA -0.10 0.20 0.44 -0.75 4.34 4.12 1efeA15 ARG 39 HB2 -0.08 -0.15 0.19 -0.04 1.90 1.82 1efeA15 ARG 39 HB3 -0.08 -0.04 0.08 -0.04 1.80 1.71 1efeA15 ARG 39 HG2 -0.07 0.08 -0.00 -0.04 1.67 1.64 1efeA15 ARG 39 HG3 -0.09 0.17 0.01 -0.04 1.67 1.71 1efeA15 ARG 39 HD2 -0.06 -0.07 0.06 -0.04 3.22 3.11 1efeA15 ARG 39 HD3 -0.05 -0.00 0.02 -0.04 3.22 3.15 1efeA15 GLY 40 H -0.08 0.04 -0.06 -0.55 8.43 7.79 1efeA15 GLY 40 HA2 -0.06 0.01 0.33 -0.51 4.01 3.78 1efeA15 GLY 40 HA3 -0.06 0.29 0.60 -0.51 4.01 4.33 1efeA15 ILE 41 H -0.16 0.44 -0.61 -0.55 8.25 7.36 1efeA15 ILE 41 HA -0.23 0.12 0.39 -0.75 4.18 3.70 1efeA15 ILE 41 HB -0.20 -0.08 0.05 -0.04 1.89 1.62 1efeA15 ILE 41 HG12 -0.95 0.02 0.02 -0.04 1.49 0.54 1efeA15 ILE 41 HG13 -0.40 0.09 0.07 -0.04 1.21 0.93 1efeA15 ILE 41 HG23 -0.25 0.01 -0.09 -0.04 0.93 0.56 1efeA15 ILE 41 HD13 -0.55 0.03 0.01 -0.04 0.88 0.34 1efeA15 VAL 42 H -0.10 0.07 -0.14 -0.55 8.24 7.52 1efeA15 VAL 42 HA -0.06 0.17 0.42 -0.75 4.13 3.91 1efeA15 VAL 42 HB -0.06 -0.10 0.13 -0.04 2.12 2.05 1efeA15 VAL 42 HG13 -0.04 0.01 -0.01 -0.04 0.97 0.89 1efeA15 VAL 42 HG23 -0.06 0.02 0.05 -0.04 0.95 0.91 1efeA15 GLU 43 H -0.07 -0.03 -0.25 -0.55 8.60 7.71 1efeA15 GLU 43 HA -0.05 0.05 0.37 -0.75 4.29 3.90 1efeA15 GLU 43 HB2 -0.05 0.05 0.10 -0.04 2.09 2.14 1efeA15 GLU 43 HB3 -0.04 0.06 0.01 -0.04 1.99 1.98 1efeA15 GLU 43 HG2 -0.05 0.06 0.04 -0.04 2.34 2.36 1efeA15 GLU 43 HG3 -0.05 -0.14 0.07 -0.04 2.34 2.18 1efeA15 GLN 44 H -0.06 0.44 -0.28 -0.55 8.47 8.02 1efeA15 GLN 44 HA -0.02 -0.00 0.40 -0.75 4.36 3.98 1efeA15 GLN 44 HB2 -0.05 0.05 0.14 -0.04 2.15 2.24 1efeA15 GLN 44 HB3 -0.07 0.12 0.20 -0.04 2.02 2.24 1efeA15 GLN 44 HG2 0.01 0.01 -0.21 -0.04 2.40 2.18 1efeA15 GLN 44 HG3 0.01 -0.04 0.04 -0.04 2.39 2.36 1efeA15 GLN 44 HE21 0.12 -0.02 -0.04 -0.04 6.97 6.99 1efeA15 GLN 44 HE22 0.12 0.00 -0.03 -0.04 7.69 7.74 1efeA15 CYS 45 H -0.04 0.42 -0.09 -0.55 8.50 8.24 1efeA15 CYS 45 HA 0.04 0.22 0.65 -0.75 4.58 4.73 1efeA15 CYS 45 HB2 -0.00 0.16 0.20 -0.04 2.97 3.28 1efeA15 CYS 45 HB3 0.05 -0.19 0.21 -0.04 2.97 3.00 1efeA15 CYS 46 H -0.05 0.32 -0.29 -0.55 8.50 7.93 1efeA15 CYS 46 HA -0.07 -0.05 0.28 -0.75 4.58 3.99 1efeA15 CYS 46 HB2 -0.07 0.12 0.20 -0.04 2.97 3.17 1efeA15 CYS 46 HB3 -0.11 -0.03 -0.06 -0.04 2.97 2.73 1efeA15 THR 47 H -0.14 0.32 -0.12 -0.55 8.28 7.79 1efeA15 THR 47 HA -0.28 0.03 0.46 -0.75 4.39 3.85 1efeA15 THR 47 HB -0.07 -0.03 0.01 -0.04 4.32 4.18 1efeA15 THR 47 HG23 -0.08 -0.01 0.01 -0.04 1.22 1.10 1efeA15 SER 48 H -0.08 0.23 -0.23 -0.55 8.46 7.84 1efeA15 SER 48 HA 0.16 0.12 0.84 -0.75 4.49 4.85 1efeA15 SER 48 HB2 0.04 0.07 0.04 -0.04 3.95 4.06 1efeA15 SER 48 HB3 0.07 -0.00 -0.01 -0.04 3.93 3.95 1efeA15 ILE 49 H 0.20 0.09 0.07 -0.55 8.25 8.06 1efeA15 ILE 49 HA 0.20 0.04 0.49 -0.75 4.18 4.15 1efeA15 ILE 49 HB 0.07 -0.04 0.10 -0.04 1.89 1.97 1efeA15 ILE 49 HG12 -0.21 0.06 -0.25 -0.04 1.49 1.05 1efeA15 ILE 49 HG13 -0.00 -0.01 -0.04 -0.04 1.21 1.12 1efeA15 ILE 49 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.81 1efeA15 ILE 49 HD13 -0.07 -0.00 -0.07 -0.04 0.88 0.69 1efeA15 CYS 50 H 0.10 0.10 0.26 -0.55 8.50 8.41 1efeA15 CYS 50 HA 0.11 0.07 0.63 -0.75 4.58 4.64 1efeA15 CYS 50 HB2 0.08 -0.04 0.24 -0.04 2.97 3.21 1efeA15 CYS 50 HB3 0.12 -0.00 0.03 -0.04 2.97 3.08 1efeA15 SER 51 H 0.11 0.14 0.18 -0.55 8.46 8.35 1efeA15 SER 51 HA 0.10 0.16 0.50 -0.75 4.49 4.50 1efeA15 SER 51 HB2 0.10 -0.02 0.14 -0.04 3.95 4.13 1efeA15 SER 51 HB3 0.09 0.15 0.12 -0.04 3.93 4.24 1efeA15 LEU 52 H 0.11 0.21 0.17 -0.55 8.37 8.31 1efeA15 LEU 52 HA 0.08 0.11 0.37 -0.75 4.35 4.16 1efeA15 LEU 52 HB2 0.09 0.07 0.14 -0.04 1.64 1.90 1efeA15 LEU 52 HB3 0.10 -0.04 0.12 -0.04 1.64 1.78 1efeA15 LEU 52 HG 0.06 -0.01 -0.21 -0.04 1.64 1.44 1efeA15 LEU 52 HD13 0.05 0.01 0.04 -0.04 0.93 0.99 1efeA15 LEU 52 HD23 0.06 0.02 -0.01 -0.04 0.89 0.92 1efeA15 TYR 53 H 0.20 0.06 -0.21 -0.55 8.29 7.79 1efeA15 TYR 53 HA 0.00 0.11 0.34 -0.75 4.56 4.26 1efeA15 TYR 53 HB2 0.01 0.02 0.08 -0.04 3.06 3.14 1efeA15 TYR 53 HB3 0.02 -0.06 0.04 -0.04 2.98 2.94 1efeA15 TYR 53 HD2 -0.01 -0.01 -0.13 -0.04 7.15 6.96 1efeA15 TYR 53 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.76 1efeA15 GLN 54 H 0.19 0.10 -0.32 -0.55 8.47 7.90 1efeA15 GLN 54 HA -0.09 0.08 0.41 -0.75 4.36 4.01 1efeA15 GLN 54 HB2 0.19 0.10 0.10 -0.04 2.15 2.49 1efeA15 GLN 54 HB3 0.28 0.03 0.01 -0.04 2.02 2.30 1efeA15 GLN 54 HG2 0.18 0.05 0.00 -0.04 2.40 2.59 1efeA15 GLN 54 HG3 0.22 -0.11 0.04 -0.04 2.39 2.50 1efeA15 GLN 54 HE21 0.11 -0.00 0.02 -0.04 6.97 7.05 1efeA15 GLN 54 HE22 0.10 0.07 0.03 -0.04 7.69 7.85 1efeA15 LEU 55 H 0.13 0.39 -0.15 -0.55 8.37 8.19 1efeA15 LEU 55 HA 0.35 -0.00 0.34 -0.75 4.35 4.29 1efeA15 LEU 55 HB2 0.09 0.05 0.12 -0.04 1.64 1.85 1efeA15 LEU 55 HB3 0.11 0.02 -0.04 -0.04 1.64 1.69 1efeA15 LEU 55 HG 0.15 0.03 -0.08 -0.04 1.64 1.70 1efeA15 LEU 55 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.81 1efeA15 LEU 55 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.94 1efeA15 GLU 56 H -0.00 0.59 -0.18 -0.55 8.60 8.45 1efeA15 GLU 56 HA -0.00 0.08 0.29 -0.75 4.29 3.91 1efeA15 GLU 56 HB2 -0.15 0.06 0.09 -0.04 2.09 2.05 1efeA15 GLU 56 HB3 -0.09 -0.01 -0.05 -0.04 1.99 1.80 1efeA15 GLU 56 HG2 -0.00 0.04 -0.00 -0.04 2.34 2.33 1efeA15 GLU 56 HG3 0.01 0.09 0.07 -0.04 2.34 2.47 1efeA15 ASN 57 H -0.25 0.30 -0.38 -0.55 8.53 7.65 1efeA15 ASN 57 HA -0.24 -0.01 0.32 -0.75 4.76 4.08 1efeA15 ASN 57 HB2 -0.46 0.05 0.14 -0.04 2.88 2.57 1efeA15 ASN 57 HB3 -0.63 0.13 0.18 -0.04 2.79 2.42 1efeA15 ASN 57 HD21 -0.39 -0.02 -0.01 -0.04 7.03 6.57 1efeA15 ASN 57 HD22 -0.22 -0.04 -0.03 -0.04 7.74 7.41 1efeA15 TYR 58 H -0.31 0.40 -0.15 -0.55 8.29 7.67 1efeA15 TYR 58 HA -0.22 -0.02 0.42 -0.75 4.56 3.98 1efeA15 TYR 58 HB2 0.07 0.13 0.13 -0.04 3.06 3.35 1efeA15 TYR 58 HB3 -0.12 -0.09 0.03 -0.04 2.98 2.77 1efeA15 TYR 58 HD2 -0.09 -0.01 -0.05 -0.04 7.15 6.95 1efeA15 TYR 58 HE2 0.07 -0.08 -0.08 -0.04 6.85 6.72 1efeA15 CYS 59 H 0.08 0.44 -0.29 -0.55 8.50 8.18 1efeA15 CYS 59 HA 0.02 0.01 0.58 -0.75 4.58 4.44 1efeA15 CYS 59 HB2 0.16 -0.09 0.06 -0.04 2.97 3.07 1efeA15 CYS 59 HB3 0.07 0.04 0.14 -0.04 2.97 3.18 1efeA15 ASN 60 H -0.02 0.26 -0.65 -0.55 8.53 7.57 1efeA15 ASN 60 HA -0.02 0.10 0.22 -0.75 4.76 4.30 1efeA15 ASN 60 HB2 -0.01 -0.01 0.09 -0.04 2.88 2.92 1efeA15 ASN 60 HB3 -0.01 -0.08 0.08 -0.04 2.79 2.73 1efeA15 ASN 60 HD21 -0.06 -0.12 0.07 -0.04 7.03 6.88 1efeA15 ASN 60 HD22 -0.11 -0.14 0.09 -0.04 7.74 7.54