============================================================================= 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. TRP 23 1.040 41.272 -1.358 2.997 -99.200 -91.000 TRP6 23 1.020 43.295 -1.513 4.117 -99.200 -91.000 PHE 24 1.000 47.297 3.750 -0.392 -99.200 -91.000 TYR 25 0.840 46.369 -5.628 1.292 -99.200 -91.000 TRP 33 1.040 39.419 -4.509 5.387 -99.200 -91.000 TRP6 33 1.020 38.590 -2.373 5.658 -99.200 -91.000 HIS 34 0.900 32.753 -10.209 0.681 -99.200 -91.000 HIS 39 0.900 31.240 -0.044 -9.401 -99.200 -91.000 TRP 45 1.040 41.780 -2.465 -4.916 -99.200 -91.000 TRP6 45 1.020 41.092 -3.192 -7.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apfA15 GLY 1 HA2 -0.23 -0.07 0.15 -0.51 4.01 3.35 1apfA15 GLY 1 HA3 -0.42 0.07 0.14 -0.51 4.01 3.29 1apfA15 VAL 2 H -0.13 0.08 0.11 -0.55 8.24 7.75 1apfA15 VAL 2 HA -0.04 0.22 0.81 -0.75 4.13 4.36 1apfA15 VAL 2 HB -0.03 -0.06 0.05 -0.04 2.12 2.03 1apfA15 VAL 2 HG13 -0.01 0.04 0.02 -0.04 0.97 0.97 1apfA15 VAL 2 HG23 -0.04 -0.00 -0.02 -0.04 0.95 0.85 1apfA15 PRO 3 HA 0.04 0.21 0.90 -0.51 4.44 5.08 1apfA15 PRO 3 HB2 0.04 -0.08 0.07 -0.04 2.28 2.27 1apfA15 PRO 3 HB3 0.05 0.03 0.08 -0.04 2.02 2.14 1apfA15 PRO 3 HG2 0.01 0.02 0.18 -0.04 2.03 2.19 1apfA15 PRO 3 HG3 0.02 0.03 0.11 -0.04 2.03 2.15 1apfA15 PRO 3 HD2 -0.01 0.06 0.29 -0.04 3.68 3.99 1apfA15 PRO 3 HD3 0.00 0.25 0.22 -0.04 3.65 4.08 1apfA15 CYS 4 H 0.05 0.61 0.33 -0.55 8.50 8.93 1apfA15 CYS 4 HA 0.02 0.20 0.81 -0.75 4.58 4.86 1apfA15 CYS 4 HB2 0.03 0.05 -0.09 -0.04 2.97 2.92 1apfA15 CYS 4 HB3 0.01 0.03 0.04 -0.04 2.97 3.00 1apfA15 LEU 5 H 0.03 0.17 0.09 -0.55 8.37 8.11 1apfA15 LEU 5 HA 0.04 0.10 0.72 -0.75 4.35 4.45 1apfA15 LEU 5 HB2 0.02 -0.02 0.04 -0.04 1.64 1.64 1apfA15 LEU 5 HB3 0.03 -0.01 0.16 -0.04 1.64 1.78 1apfA15 LEU 5 HG 0.03 0.06 -0.02 -0.04 1.64 1.67 1apfA15 LEU 5 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 1apfA15 LEU 5 HD23 0.04 0.04 -0.15 -0.04 0.89 0.78 1apfA15 CYS 6 H 0.05 0.13 -0.01 -0.55 8.50 8.12 1apfA15 CYS 6 HA 0.05 0.14 0.48 -0.75 4.58 4.50 1apfA15 CYS 6 HB2 0.05 0.03 -0.06 -0.04 2.97 2.95 1apfA15 CYS 6 HB3 0.04 -0.04 -0.39 -0.04 2.97 2.54 1apfA15 ASP 7 H 0.01 0.24 0.12 -0.55 8.40 8.22 1apfA15 ASP 7 HA 0.16 0.13 0.48 -0.75 4.63 4.65 1apfA15 ASP 7 HB2 -0.31 -0.15 0.23 -0.04 2.71 2.44 1apfA15 ASP 7 HB3 -0.03 0.17 0.38 -0.04 2.70 3.17 1apfA15 SER 8 H 0.05 0.21 0.15 -0.55 8.46 8.32 1apfA15 SER 8 HA 0.05 0.05 0.32 -0.75 4.49 4.16 1apfA15 SER 8 HB2 0.04 0.06 -0.00 -0.04 3.95 4.00 1apfA15 SER 8 HB3 0.04 0.02 0.09 -0.04 3.93 4.04 1apfA15 ASP 9 H 0.05 -0.13 -1.01 -0.55 8.40 6.76 1apfA15 ASP 9 HA 0.03 0.11 0.16 -0.75 4.63 4.18 1apfA15 ASP 9 HB2 0.05 -0.13 -0.09 -0.04 2.71 2.49 1apfA15 ASP 9 HB3 0.05 0.31 -0.15 -0.04 2.70 2.87 1apfA15 GLY 10 H 0.04 0.30 -0.15 -0.55 8.43 8.08 1apfA15 GLY 10 HA2 0.03 -0.01 0.27 -0.51 4.01 3.80 1apfA15 GLY 10 HA3 0.03 0.09 0.32 -0.51 4.01 3.94 1apfA15 PRO 11 HA 0.02 0.10 0.64 -0.51 4.44 4.69 1apfA15 PRO 11 HB2 0.01 0.01 0.18 -0.04 2.28 2.44 1apfA15 PRO 11 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 1apfA15 PRO 11 HG2 0.01 0.07 -0.07 -0.04 2.03 2.01 1apfA15 PRO 11 HG3 0.01 -0.02 0.05 -0.04 2.03 2.04 1apfA15 PRO 11 HD2 0.02 0.16 0.19 -0.04 3.68 4.00 1apfA15 PRO 11 HD3 0.02 0.05 0.13 -0.04 3.65 3.81 1apfA15 ARG 12 H 0.02 0.56 -0.55 -0.55 8.46 7.93 1apfA15 ARG 12 HA 0.01 0.13 0.79 -0.75 4.34 4.53 1apfA15 ARG 12 HB2 0.02 0.09 0.12 -0.04 1.90 2.09 1apfA15 ARG 12 HB3 0.01 -0.06 0.05 -0.04 1.80 1.76 1apfA15 ARG 12 HG2 0.01 0.08 -0.10 -0.04 1.67 1.62 1apfA15 ARG 12 HG3 0.01 -0.11 -0.43 -0.04 1.67 1.10 1apfA15 ARG 12 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.16 1apfA15 ARG 12 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 1apfA15 PRO 13 HA 0.03 0.02 0.47 -0.51 4.44 4.44 1apfA15 PRO 13 HB2 0.02 0.28 -0.61 -0.04 2.28 1.93 1apfA15 PRO 13 HB3 0.03 -0.09 -0.32 -0.04 2.02 1.60 1apfA15 PRO 13 HG2 0.02 0.03 -0.21 -0.04 2.03 1.82 1apfA15 PRO 13 HG3 0.02 -0.03 -0.13 -0.04 2.03 1.85 1apfA15 PRO 13 HD2 0.02 0.20 -0.05 -0.04 3.68 3.80 1apfA15 PRO 13 HD3 0.02 0.10 -0.26 -0.04 3.65 3.46 1apfA15 ARG 14 H 0.02 0.16 0.09 -0.55 8.46 8.18 1apfA15 ARG 14 HA 0.01 0.06 0.79 -0.75 4.34 4.44 1apfA15 ARG 14 HB2 0.01 -0.00 0.18 -0.04 1.90 2.04 1apfA15 ARG 14 HB3 0.00 -0.03 0.02 -0.04 1.80 1.75 1apfA15 ARG 14 HG2 0.01 0.01 -0.10 -0.04 1.67 1.55 1apfA15 ARG 14 HG3 0.01 0.10 -0.12 -0.04 1.67 1.62 1apfA15 ARG 14 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1apfA15 ARG 14 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 1apfA15 GLY 15 H 0.01 0.05 0.13 -0.55 8.43 8.07 1apfA15 GLY 15 HA2 -0.00 -0.03 0.29 -0.51 4.01 3.76 1apfA15 GLY 15 HA3 0.00 0.23 0.86 -0.51 4.01 4.59 1apfA15 ASN 16 H 0.01 -0.03 0.11 -0.55 8.53 8.06 1apfA15 ASN 16 HA 0.01 0.00 0.39 -0.75 4.76 4.41 1apfA15 ASN 16 HB2 0.01 0.19 0.31 -0.04 2.88 3.35 1apfA15 ASN 16 HB3 0.01 -0.04 0.05 -0.04 2.79 2.76 1apfA15 ASN 16 HD21 0.00 0.27 -0.46 -0.04 7.03 6.81 1apfA15 ASN 16 HD22 -0.00 -0.03 -0.13 -0.04 7.74 7.53 1apfA15 THR 17 H 0.01 0.69 -0.58 -0.55 8.28 7.85 1apfA15 THR 17 HA 0.02 0.13 0.45 -0.75 4.39 4.24 1apfA15 THR 17 HB 0.01 0.07 -0.18 -0.04 4.32 4.18 1apfA15 THR 17 HG23 0.01 0.01 -0.14 -0.04 1.22 1.07 1apfA15 LEU 18 H 0.02 0.08 0.00 -0.55 8.37 7.93 1apfA15 LEU 18 HA 0.04 -0.03 0.35 -0.75 4.35 3.95 1apfA15 LEU 18 HB2 0.03 0.15 -0.33 -0.04 1.64 1.45 1apfA15 LEU 18 HB3 0.05 -0.02 -0.05 -0.04 1.64 1.58 1apfA15 LEU 18 HG 0.05 -0.06 0.04 -0.04 1.64 1.63 1apfA15 LEU 18 HD13 0.03 0.01 -0.03 -0.04 0.93 0.89 1apfA15 LEU 18 HD23 0.05 0.01 -0.05 -0.04 0.89 0.87 1apfA15 SER 19 H 0.06 0.10 0.15 -0.55 8.46 8.23 1apfA15 SER 19 HA 0.05 0.20 0.87 -0.75 4.49 4.85 1apfA15 SER 19 HB2 0.04 0.04 -0.17 -0.04 3.95 3.83 1apfA15 SER 19 HB3 0.05 0.10 0.10 -0.04 3.93 4.15 1apfA15 GLY 20 H 0.10 -0.03 0.11 -0.55 8.43 8.06 1apfA15 GLY 20 HA2 0.22 0.14 0.36 -0.51 4.01 4.22 1apfA15 GLY 20 HA3 0.15 -0.05 0.22 -0.51 4.01 3.83 1apfA15 ILE 21 H 0.50 0.54 0.33 -0.55 8.25 9.07 1apfA15 ILE 21 HA 0.06 0.11 0.82 -0.75 4.18 4.42 1apfA15 ILE 21 HB 0.28 -0.05 0.02 -0.04 1.89 2.10 1apfA15 ILE 21 HG12 0.46 -0.12 -0.01 -0.04 1.49 1.78 1apfA15 ILE 21 HG13 0.49 0.05 -0.05 -0.04 1.21 1.66 1apfA15 ILE 21 HG23 -0.24 0.10 -0.27 -0.04 0.93 0.48 1apfA15 ILE 21 HD13 0.11 0.02 -0.17 -0.04 0.88 0.80 1apfA15 LEU 22 H -0.08 0.76 0.32 -0.55 8.37 8.82 1apfA15 LEU 22 HA 0.02 0.01 0.17 -0.75 4.35 3.79 1apfA15 LEU 22 HB2 -0.06 0.06 -0.16 -0.04 1.64 1.44 1apfA15 LEU 22 HB3 -0.04 -0.03 0.01 -0.04 1.64 1.55 1apfA15 LEU 22 HG -0.14 -0.03 0.17 -0.04 1.64 1.60 1apfA15 LEU 22 HD13 0.02 0.02 -0.32 -0.04 0.93 0.62 1apfA15 LEU 22 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.82 1apfA15 TRP 23 H 0.14 0.30 -0.08 -0.55 7.97 7.78 1apfA15 TRP 23 HA -0.07 0.13 0.95 -0.75 4.62 4.88 1apfA15 TRP 23 HB2 -0.08 0.17 0.11 -0.04 3.23 3.39 1apfA15 TRP 23 HB3 -0.12 -0.04 -0.05 -0.04 3.23 2.98 1apfA15 TRP 23 HD1 -0.69 0.00 -0.12 -0.04 7.22 6.37 1apfA15 TRP 23 HE1 -4.70 -0.06 -0.14 -0.04 10.20 5.26 1apfA15 TRP 23 HE3 -0.21 -0.10 -0.02 -0.04 7.59 7.22 1apfA15 TRP 23 HZ2 -0.28 0.00 -0.05 -0.04 7.44 7.07 1apfA15 TRP 23 HZ3 -0.17 0.01 -0.02 -0.04 7.13 6.90 1apfA15 TRP 23 HH2 -0.15 -0.00 -0.02 -0.04 7.19 6.98 1apfA15 PHE 24 H 0.51 0.22 0.08 -0.55 8.34 8.60 1apfA15 PHE 24 HA 0.19 0.14 0.57 -0.75 4.62 4.76 1apfA15 PHE 24 HB2 0.05 0.02 0.14 -0.04 3.15 3.32 1apfA15 PHE 24 HB3 0.19 0.00 0.20 -0.04 3.06 3.42 1apfA15 PHE 24 HD2 -0.05 -0.02 -0.08 -0.04 7.28 7.09 1apfA15 PHE 24 HE2 -0.05 -0.01 -0.04 -0.04 7.38 7.24 1apfA15 PHE 24 HZ -0.04 -0.02 -0.03 -0.04 7.32 7.19 1apfA15 TYR 25 H 0.57 0.30 -0.42 -0.55 8.29 8.20 1apfA15 TYR 25 HA 0.17 0.21 0.94 -0.75 4.56 5.12 1apfA15 TYR 25 HB2 0.04 0.06 -0.10 -0.04 3.06 3.02 1apfA15 TYR 25 HB3 -0.05 -0.05 -0.35 -0.04 2.98 2.49 1apfA15 TYR 25 HD2 0.01 0.22 -0.39 -0.04 7.15 6.94 1apfA15 TYR 25 HE2 -0.04 -0.03 0.02 -0.04 6.85 6.76 1apfA15 PRO 26 HA 0.26 0.16 0.64 -0.51 4.44 5.00 1apfA15 PRO 26 HB2 0.03 0.03 0.02 -0.04 2.28 2.32 1apfA15 PRO 26 HB3 0.05 0.04 0.08 -0.04 2.02 2.15 1apfA15 PRO 26 HG2 -0.13 0.01 0.08 -0.04 2.03 1.95 1apfA15 PRO 26 HG3 -0.10 0.06 0.07 -0.04 2.03 2.02 1apfA15 PRO 26 HD2 -0.44 0.10 0.23 -0.04 3.68 3.52 1apfA15 PRO 26 HD3 -0.02 0.23 0.17 -0.04 3.65 3.99 1apfA15 SER 27 H -0.07 0.14 -0.11 -0.55 8.46 7.88 1apfA15 SER 27 HA -0.11 0.12 0.52 -0.75 4.49 4.26 1apfA15 SER 27 HB2 -0.10 0.02 0.14 -0.04 3.95 3.97 1apfA15 SER 27 HB3 -0.10 -0.02 0.04 -0.04 3.93 3.81 1apfA15 GLY 28 H -0.37 0.26 -0.90 -0.55 8.43 6.87 1apfA15 GLY 28 HA2 -2.90 0.01 0.22 -0.51 4.01 0.82 1apfA15 GLY 28 HA3 -0.92 0.04 0.45 -0.51 4.01 3.07 1apfA15 CYS 29 H -0.38 0.06 0.10 -0.55 8.50 7.73 1apfA15 CYS 29 HA -0.29 0.08 0.41 -0.75 4.58 4.02 1apfA15 CYS 29 HB2 -0.12 0.12 -0.12 -0.04 2.97 2.81 1apfA15 CYS 29 HB3 -0.14 0.04 0.02 -0.04 2.97 2.85 1apfA15 PRO 30 HA -0.36 0.12 0.68 -0.51 4.44 4.37 1apfA15 PRO 30 HB2 -1.05 0.08 0.02 -0.04 2.28 1.29 1apfA15 PRO 30 HB3 -2.66 0.01 0.03 -0.04 2.02 -0.64 1apfA15 PRO 30 HG2 -1.95 0.06 -0.11 -0.04 2.03 -0.01 1apfA15 PRO 30 HG3 -4.53 0.05 -0.03 -0.04 2.03 -2.52 1apfA15 PRO 30 HD2 -1.60 0.00 0.13 -0.04 3.68 2.17 1apfA15 PRO 30 HD3 -1.44 0.11 0.07 -0.04 3.65 2.35 1apfA15 SER 31 H -0.09 0.09 0.11 -0.55 8.46 8.02 1apfA15 SER 31 HA -0.00 0.03 0.39 -0.75 4.49 4.15 1apfA15 SER 31 HB2 0.01 0.01 0.13 -0.04 3.95 4.07 1apfA15 SER 31 HB3 0.01 0.00 0.09 -0.04 3.93 3.99 1apfA15 GLY 32 H 0.02 0.14 0.21 -0.55 8.43 8.26 1apfA15 GLY 32 HA2 -0.06 -0.01 0.34 -0.51 4.01 3.77 1apfA15 GLY 32 HA3 -0.07 0.11 0.64 -0.51 4.01 4.18 1apfA15 TRP 33 H 0.20 0.32 -0.06 -0.55 7.97 7.88 1apfA15 TRP 33 HA -0.01 0.27 0.76 -0.75 4.62 4.88 1apfA15 TRP 33 HB2 -0.31 0.20 0.00 -0.04 3.23 3.08 1apfA15 TRP 33 HB3 -0.10 -0.26 -0.03 -0.04 3.23 2.80 1apfA15 TRP 33 HD1 -0.37 0.27 -0.65 -0.04 7.22 6.43 1apfA15 TRP 33 HE1 -0.11 0.01 -0.14 -0.04 10.20 9.92 1apfA15 TRP 33 HE3 0.20 -0.19 -0.58 -0.04 7.59 6.99 1apfA15 TRP 33 HZ2 0.44 0.02 -0.08 -0.04 7.44 7.79 1apfA15 TRP 33 HZ3 0.28 -0.07 -0.07 -0.04 7.13 7.23 1apfA15 TRP 33 HH2 0.27 0.04 -0.06 -0.04 7.19 7.39 1apfA15 HIS 34 H 0.23 0.59 0.28 -0.55 8.41 8.96 1apfA15 HIS 34 HA 0.02 0.15 0.79 -0.75 4.63 4.83 1apfA15 HIS 34 HB2 -0.01 0.04 -0.28 -0.04 3.26 2.98 1apfA15 HIS 34 HB3 0.01 0.04 0.11 -0.04 3.20 3.32 1apfA15 HIS 34 HD2 -0.02 0.00 0.01 -0.04 6.97 6.92 1apfA15 HIS 34 HE1 -0.00 -0.03 0.03 -0.04 7.75 7.70 1apfA15 ASN 35 H 0.13 0.03 0.01 -0.55 8.53 8.15 1apfA15 ASN 35 HA 0.11 -0.02 0.45 -0.75 4.76 4.55 1apfA15 ASN 35 HB2 -0.07 -0.05 -0.20 -0.04 2.88 2.53 1apfA15 ASN 35 HB3 0.03 0.23 0.06 -0.04 2.79 3.07 1apfA15 ASN 35 HD21 0.05 0.04 -0.01 -0.04 7.03 7.07 1apfA15 ASN 35 HD22 -0.09 -0.05 -0.01 -0.04 7.74 7.55 1apfA15 CYS 36 H 0.15 0.44 0.49 -0.55 8.50 9.03 1apfA15 CYS 36 HA 0.10 0.23 0.88 -0.75 4.58 5.03 1apfA15 CYS 36 HB2 0.12 0.29 0.03 -0.04 2.97 3.37 1apfA15 CYS 36 HB3 0.20 -0.25 -0.46 -0.04 2.97 2.43 1apfA15 LYS 37 H 0.09 0.51 0.40 -0.55 8.42 8.86 1apfA15 LYS 37 HA -0.17 0.08 0.89 -0.75 4.32 4.36 1apfA15 LYS 37 HB2 -0.15 0.02 0.10 -0.04 1.87 1.79 1apfA15 LYS 37 HB3 -0.00 -0.13 -0.04 -0.04 1.79 1.58 1apfA15 LYS 37 HG2 0.08 0.07 0.24 -0.04 1.46 1.81 1apfA15 LYS 37 HG3 0.04 0.09 -0.15 -0.04 1.46 1.40 1apfA15 LYS 37 HD2 0.04 -0.02 -0.13 -0.04 1.69 1.54 1apfA15 LYS 37 HD3 0.03 0.05 -0.01 -0.04 1.68 1.72 1apfA15 LYS 37 HE2 0.06 0.02 -0.40 -0.04 2.99 2.62 1apfA15 LYS 37 HE3 0.06 -0.05 -0.07 -0.04 2.99 2.89 1apfA15 ALA 38 H -0.75 0.18 0.09 -0.55 8.40 7.38 1apfA15 ALA 38 HA 0.12 0.22 0.86 -0.75 4.34 4.78 1apfA15 ALA 38 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1apfA15 HIS 39 H -0.12 0.14 -0.39 -0.55 8.41 7.49 1apfA15 HIS 39 HA 0.04 0.19 0.77 -0.75 4.63 4.88 1apfA15 HIS 39 HB2 0.03 0.02 0.10 -0.04 3.26 3.37 1apfA15 HIS 39 HB3 0.02 0.04 0.11 -0.04 3.20 3.33 1apfA15 HIS 39 HD2 0.04 0.08 -0.02 -0.04 6.97 7.03 1apfA15 HIS 39 HE1 0.05 0.07 -0.06 -0.04 7.75 7.76 1apfA15 GLY 40 H 0.08 0.11 -0.22 -0.55 8.43 7.85 1apfA15 GLY 40 HA2 -0.25 0.16 0.25 -0.51 4.01 3.66 1apfA15 GLY 40 HA3 -0.09 -0.02 0.45 -0.51 4.01 3.84 1apfA15 PRO 41 HA -0.09 0.16 0.35 -0.51 4.44 4.35 1apfA15 PRO 41 HB2 -0.11 -0.15 0.14 -0.04 2.28 2.12 1apfA15 PRO 41 HB3 -0.06 0.10 0.13 -0.04 2.02 2.14 1apfA15 PRO 41 HG2 -0.17 0.07 -0.12 -0.04 2.03 1.77 1apfA15 PRO 41 HG3 -0.07 0.03 0.00 -0.04 2.03 1.95 1apfA15 PRO 41 HD2 -0.05 0.11 0.51 -0.04 3.68 4.21 1apfA15 PRO 41 HD3 -0.03 0.05 0.15 -0.04 3.65 3.78 1apfA15 ASN 42 H -0.14 0.21 0.14 -0.55 8.53 8.19 1apfA15 ASN 42 HA -0.28 0.19 0.70 -0.75 4.76 4.62 1apfA15 ASN 42 HB2 -0.11 0.01 0.05 -0.04 2.88 2.78 1apfA15 ASN 42 HB3 -0.13 0.04 0.15 -0.04 2.79 2.80 1apfA15 ASN 42 HD21 -0.11 0.03 0.02 -0.04 7.03 6.93 1apfA15 ASN 42 HD22 -0.08 0.01 -0.03 -0.04 7.74 7.60 1apfA15 ILE 43 H -0.20 -0.03 -0.36 -0.55 8.25 7.10 1apfA15 ILE 43 HA -0.26 0.31 1.03 -0.75 4.18 4.51 1apfA15 ILE 43 HB -0.12 0.02 0.08 -0.04 1.89 1.83 1apfA15 ILE 43 HG12 -0.10 0.10 -0.21 -0.04 1.49 1.24 1apfA15 ILE 43 HG13 -0.11 -0.22 -0.13 -0.04 1.21 0.72 1apfA15 ILE 43 HG23 -0.11 0.01 0.06 -0.04 0.93 0.86 1apfA15 ILE 43 HD13 -0.05 0.01 -0.01 -0.04 0.88 0.79 1apfA15 GLY 44 H -0.42 0.12 -0.50 -0.55 8.43 7.09 1apfA15 GLY 44 HA2 -0.30 0.13 0.38 -0.51 4.01 3.71 1apfA15 GLY 44 HA3 -0.27 0.10 0.59 -0.51 4.01 3.92 1apfA15 TRP 45 H 0.21 0.46 0.25 -0.55 7.97 8.34 1apfA15 TRP 45 HA 0.01 0.20 0.43 -0.75 4.62 4.50 1apfA15 TRP 45 HB2 0.07 -0.06 -0.09 -0.04 3.23 3.11 1apfA15 TRP 45 HB3 0.03 0.05 -0.03 -0.04 3.23 3.24 1apfA15 TRP 45 HD1 0.08 -0.00 0.12 -0.04 7.22 7.38 1apfA15 TRP 45 HE1 0.03 0.51 0.20 -0.04 10.20 10.90 1apfA15 TRP 45 HE3 0.00 0.05 0.03 -0.04 7.59 7.63 1apfA15 TRP 45 HZ2 -0.00 0.10 0.06 -0.04 7.44 7.55 1apfA15 TRP 45 HZ3 0.01 -0.02 0.01 -0.04 7.13 7.08 1apfA15 TRP 45 HH2 -0.00 -0.01 0.02 -0.04 7.19 7.16 1apfA15 CYS 46 H 0.15 0.32 0.23 -0.55 8.50 8.65 1apfA15 CYS 46 HA 0.15 0.21 0.42 -0.75 4.58 4.60 1apfA15 CYS 46 HB2 0.09 -0.08 0.04 -0.04 2.97 2.98 1apfA15 CYS 46 HB3 0.10 0.03 -0.25 -0.04 2.97 2.80 1apfA15 CYS 47 H 0.31 0.84 0.16 -0.55 8.50 9.27 1apfA15 CYS 47 HA 0.26 -0.08 0.76 -0.75 4.58 4.77 1apfA15 CYS 47 HB2 0.42 0.23 0.01 -0.04 2.97 3.58 1apfA15 CYS 47 HB3 0.46 -0.12 0.11 -0.04 2.97 3.38 1apfA15 LYS 48 H 0.41 0.13 0.06 -0.55 8.42 8.46 1apfA15 LYS 48 HA 0.45 0.10 0.71 -0.75 4.32 4.84 1apfA15 LYS 48 HB2 0.20 0.09 -0.43 -0.04 1.87 1.68 1apfA15 LYS 48 HB3 0.13 0.11 -0.13 -0.04 1.79 1.86 1apfA15 LYS 48 HG2 0.06 0.13 -0.11 -0.04 1.46 1.49 1apfA15 LYS 48 HG3 -0.01 -0.05 -0.10 -0.04 1.46 1.27 1apfA15 LYS 48 HD2 0.03 -0.27 0.16 -0.04 1.69 1.57 1apfA15 LYS 48 HD3 0.20 -0.04 0.02 -0.04 1.68 1.82 1apfA15 LYS 48 HE2 0.06 -0.01 -0.07 -0.04 2.99 2.92 1apfA15 LYS 48 HE3 0.05 0.09 -0.22 -0.04 2.99 2.88 1apfA15 LYS 49 H -0.37 0.15 0.06 -0.55 8.42 7.70 1apfA15 LYS 49 HA -0.64 0.39 0.59 -0.75 4.32 3.91 1apfA15 LYS 49 HB2 -0.43 -0.01 0.10 -0.04 1.87 1.49 1apfA15 LYS 49 HB3 -0.52 0.07 0.10 -0.04 1.79 1.41 1apfA15 LYS 49 HG2 -2.62 0.09 -0.14 -0.04 1.46 -1.26 1apfA15 LYS 49 HG3 -1.97 -0.11 -0.02 -0.04 1.46 -0.68 1apfA15 LYS 49 HD2 -0.40 0.01 -0.04 -0.04 1.69 1.22 1apfA15 LYS 49 HD3 -0.36 -0.01 0.00 -0.04 1.68 1.27 1apfA15 LYS 49 HE2 -0.32 -0.00 0.02 -0.04 2.99 2.65 1apfA15 LYS 49 HE3 -0.42 0.04 -0.03 -0.04 2.99 2.53