============================================================================= 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. TYR 7 0.840 -5.208 -6.322 3.424 -99.200 -91.000 PHE 13 1.000 -9.561 0.179 -5.501 -99.200 -91.000 PHE 14 1.000 -1.375 2.787 -5.283 -99.200 -91.000 HIS 17 0.900 -4.534 16.135 -7.473 -99.200 -91.000 HIS 25 0.900 1.985 8.954 9.128 -99.200 -91.000 TRP 57 1.040 4.907 14.227 -4.080 -99.200 -91.000 TRP6 57 1.020 5.156 13.615 -1.839 -99.200 -91.000 TYR 61 0.840 9.444 10.405 1.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2keeA19 LYS 1 H -0.00 0.00 0.03 -0.55 8.42 7.90 2keeA19 LYS 1 HA -0.00 -0.01 0.17 -0.75 4.32 3.73 2keeA19 LYS 1 HB2 0.00 -0.04 0.10 -0.04 1.87 1.90 2keeA19 LYS 1 HB3 0.00 0.00 -0.07 -0.04 1.79 1.68 2keeA19 LYS 1 HG2 -0.00 -0.01 0.00 -0.04 1.46 1.41 2keeA19 LYS 1 HG3 -0.00 0.01 0.01 -0.04 1.46 1.44 2keeA19 LYS 1 HD2 -0.00 0.00 0.02 -0.04 1.69 1.68 2keeA19 LYS 1 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 2keeA19 LYS 1 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2keeA19 LYS 1 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 2keeA19 PRO 2 HA 0.01 0.09 0.53 -0.51 4.44 4.56 2keeA19 PRO 2 HB2 -0.00 0.00 0.14 -0.04 2.28 2.38 2keeA19 PRO 2 HB3 0.00 0.03 0.06 -0.04 2.02 2.08 2keeA19 PRO 2 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 2keeA19 PRO 2 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 2keeA19 PRO 2 HD2 -0.01 0.10 0.12 -0.04 3.68 3.85 2keeA19 PRO 2 HD3 -0.01 0.10 0.16 -0.04 3.65 3.86 2keeA19 VAL 3 H 0.01 0.30 0.17 -0.55 8.24 8.17 2keeA19 VAL 3 HA 0.01 0.17 0.87 -0.75 4.13 4.43 2keeA19 VAL 3 HB 0.02 -0.02 0.19 -0.04 2.12 2.27 2keeA19 VAL 3 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.83 2keeA19 VAL 3 HG23 0.01 0.05 -0.10 -0.04 0.95 0.87 2keeA19 SER 4 H 0.03 0.28 0.01 -0.55 8.46 8.22 2keeA19 SER 4 HA 0.06 0.09 0.83 -0.75 4.49 4.72 2keeA19 SER 4 HB2 0.08 0.10 -0.02 -0.04 3.95 4.07 2keeA19 SER 4 HB3 0.04 -0.01 -0.07 -0.04 3.93 3.85 2keeA19 LEU 5 H 0.07 0.23 0.14 -0.55 8.37 8.26 2keeA19 LEU 5 HA 0.20 0.22 0.75 -0.75 4.35 4.76 2keeA19 LEU 5 HB2 0.03 -0.02 0.04 -0.04 1.64 1.66 2keeA19 LEU 5 HB3 0.02 0.02 0.05 -0.04 1.64 1.69 2keeA19 LEU 5 HG 0.06 0.03 -0.07 -0.04 1.64 1.63 2keeA19 LEU 5 HD13 0.04 -0.03 -0.17 -0.04 0.93 0.73 2keeA19 LEU 5 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 2keeA19 SER 6 H 0.09 -0.03 -0.02 -0.55 8.46 7.95 2keeA19 SER 6 HA 0.01 0.09 0.43 -0.75 4.49 4.26 2keeA19 SER 6 HB2 0.06 -0.01 0.17 -0.04 3.95 4.13 2keeA19 SER 6 HB3 0.03 0.02 0.04 -0.04 3.93 3.98 2keeA19 TYR 7 H -0.11 0.40 0.08 -0.55 8.29 8.11 2keeA19 TYR 7 HA -0.01 -0.08 0.23 -0.75 4.56 3.95 2keeA19 TYR 7 HB2 -0.01 0.18 -0.02 -0.04 3.06 3.17 2keeA19 TYR 7 HB3 0.00 0.06 -0.00 -0.04 2.98 3.00 2keeA19 TYR 7 HD2 0.01 0.01 -0.50 -0.04 7.15 6.63 2keeA19 TYR 7 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.77 2keeA19 ARG 8 H 0.04 0.09 0.02 -0.55 8.46 8.06 2keeA19 ARG 8 HA -0.07 0.14 0.57 -0.75 4.34 4.23 2keeA19 ARG 8 HB2 0.00 -0.04 0.07 -0.04 1.90 1.89 2keeA19 ARG 8 HB3 -0.01 0.06 0.02 -0.04 1.80 1.82 2keeA19 ARG 8 HG2 -0.03 0.04 -0.02 -0.04 1.67 1.61 2keeA19 ARG 8 HG3 -0.01 -0.08 -0.02 -0.04 1.67 1.52 2keeA19 ARG 8 HD2 -0.01 -0.00 -0.00 -0.04 3.22 3.17 2keeA19 ARG 8 HD3 -0.01 0.04 0.00 -0.04 3.22 3.21 2keeA19 CYS 9 H 0.05 -0.01 -0.05 -0.55 8.50 7.94 2keeA19 CYS 9 HA 0.05 0.25 0.79 -0.75 4.58 4.92 2keeA19 CYS 9 HB2 0.01 -0.04 -0.12 -0.04 2.97 2.78 2keeA19 CYS 9 HB3 0.05 0.07 -0.00 -0.04 2.97 3.04 2keeA19 PRO 10 HA 0.27 0.10 0.24 -0.51 4.44 4.54 2keeA19 PRO 10 HB2 0.10 -0.01 -0.04 -0.04 2.28 2.29 2keeA19 PRO 10 HB3 0.11 0.03 0.02 -0.04 2.02 2.14 2keeA19 PRO 10 HG2 0.08 0.10 0.01 -0.04 2.03 2.18 2keeA19 PRO 10 HG3 0.09 0.07 -0.00 -0.04 2.03 2.15 2keeA19 PRO 10 HD2 0.08 0.09 0.12 -0.04 3.68 3.93 2keeA19 PRO 10 HD3 0.07 0.19 0.15 -0.04 3.65 4.02 2keeA19 CYS 11 H 0.06 0.20 -0.32 -0.55 8.50 7.89 2keeA19 CYS 11 HA -0.07 0.12 0.59 -0.75 4.58 4.46 2keeA19 CYS 11 HB2 0.03 0.13 -0.41 -0.04 2.97 2.68 2keeA19 CYS 11 HB3 0.09 -0.04 -0.16 -0.04 2.97 2.81 2keeA19 ARG 12 H -0.28 0.11 0.09 -0.55 8.46 7.84 2keeA19 ARG 12 HA -0.55 0.22 0.90 -0.75 4.34 4.15 2keeA19 ARG 12 HB2 -0.82 -0.01 0.08 -0.04 1.90 1.11 2keeA19 ARG 12 HB3 -0.61 0.01 0.00 -0.04 1.80 1.17 2keeA19 ARG 12 HG2 -0.20 0.03 -0.05 -0.04 1.67 1.40 2keeA19 ARG 12 HG3 -0.20 0.00 -0.17 -0.04 1.67 1.26 2keeA19 ARG 12 HD2 -0.28 0.02 -0.01 -0.04 3.22 2.91 2keeA19 ARG 12 HD3 -0.26 0.00 -0.01 -0.04 3.22 2.91 2keeA19 PHE 13 H -0.34 0.02 0.10 -0.55 8.34 7.57 2keeA19 PHE 13 HA -0.24 0.13 0.66 -0.75 4.62 4.41 2keeA19 PHE 13 HB2 -0.11 -0.01 0.19 -0.04 3.15 3.17 2keeA19 PHE 13 HB3 -0.08 0.08 0.01 -0.04 3.06 3.04 2keeA19 PHE 13 HD2 -0.08 0.02 0.04 -0.04 7.28 7.22 2keeA19 PHE 13 HE2 -0.05 0.03 0.00 -0.04 7.38 7.32 2keeA19 PHE 13 HZ -0.04 0.02 -0.00 -0.04 7.32 7.26 2keeA19 PHE 14 H -0.06 0.24 0.18 -0.55 8.34 8.14 2keeA19 PHE 14 HA 0.07 0.12 0.65 -0.75 4.62 4.70 2keeA19 PHE 14 HB2 0.04 0.03 -0.03 -0.04 3.15 3.15 2keeA19 PHE 14 HB3 0.04 -0.18 -0.13 -0.04 3.06 2.75 2keeA19 PHE 14 HD2 0.01 -0.07 -0.25 -0.04 7.28 6.93 2keeA19 PHE 14 HE2 -0.02 -0.01 -0.06 -0.04 7.38 7.26 2keeA19 PHE 14 HZ -0.02 0.04 0.00 -0.04 7.32 7.30 2keeA19 GLU 15 H 0.22 0.65 0.36 -0.55 8.60 9.28 2keeA19 GLU 15 HA 0.12 0.15 0.54 -0.75 4.29 4.35 2keeA19 GLU 15 HB2 0.13 0.01 0.22 -0.04 2.09 2.41 2keeA19 GLU 15 HB3 0.14 -0.14 0.16 -0.04 1.99 2.12 2keeA19 GLU 15 HG2 0.08 0.08 0.04 -0.04 2.34 2.50 2keeA19 GLU 15 HG3 0.10 0.00 -0.04 -0.04 2.34 2.36 2keeA19 SER 16 H 0.16 0.18 0.15 -0.55 8.46 8.41 2keeA19 SER 16 HA 0.08 -0.10 0.38 -0.75 4.49 4.10 2keeA19 SER 16 HB2 0.07 -0.00 0.15 -0.04 3.95 4.13 2keeA19 SER 16 HB3 0.13 -0.08 -0.06 -0.04 3.93 3.88 2keeA19 HIS 17 H 0.19 0.09 -0.67 -0.55 8.41 7.47 2keeA19 HIS 17 HA 0.08 0.20 0.72 -0.75 4.63 4.88 2keeA19 HIS 17 HB2 0.06 0.13 -0.02 -0.04 3.26 3.38 2keeA19 HIS 17 HB3 0.05 -0.03 0.04 -0.04 3.20 3.21 2keeA19 HIS 17 HD2 0.04 0.04 0.00 -0.04 6.97 7.01 2keeA19 HIS 17 HE1 0.01 -0.02 0.02 -0.04 7.75 7.72 2keeA19 VAL 18 H 0.16 0.05 -0.41 -0.55 8.24 7.48 2keeA19 VAL 18 HA 0.10 0.11 0.46 -0.75 4.13 4.05 2keeA19 VAL 18 HB 0.29 -0.03 -0.04 -0.04 2.12 2.30 2keeA19 VAL 18 HG13 0.15 0.03 -0.29 -0.04 0.97 0.83 2keeA19 VAL 18 HG23 0.14 -0.02 -0.14 -0.04 0.95 0.89 2keeA19 ALA 19 H -0.06 0.16 0.17 -0.55 8.40 8.12 2keeA19 ALA 19 HA -0.48 0.20 0.84 -0.75 4.34 4.14 2keeA19 ALA 19 HB3 -0.22 0.03 0.06 -0.04 1.41 1.24 2keeA19 ARG 20 H -1.37 0.19 0.11 -0.55 8.46 6.84 2keeA19 ARG 20 HA -1.63 0.12 0.28 -0.75 4.34 2.36 2keeA19 ARG 20 HB2 -1.02 -0.01 0.08 -0.04 1.90 0.91 2keeA19 ARG 20 HB3 -0.52 -0.02 0.09 -0.04 1.80 1.31 2keeA19 ARG 20 HG2 -0.11 0.03 -0.02 -0.04 1.67 1.53 2keeA19 ARG 20 HG3 -0.24 0.05 -0.15 -0.04 1.67 1.28 2keeA19 ARG 20 HD2 -0.40 -0.01 0.08 -0.04 3.22 2.85 2keeA19 ARG 20 HD3 0.09 -0.01 -0.02 -0.04 3.22 3.24 2keeA19 ALA 21 H -0.38 -0.01 -0.34 -0.55 8.40 7.12 2keeA19 ALA 21 HA -0.16 0.21 0.45 -0.75 4.34 4.09 2keeA19 ALA 21 HB3 -0.13 0.01 0.03 -0.04 1.41 1.28 2keeA19 ASN 22 H -0.24 0.32 -0.32 -0.55 8.53 7.75 2keeA19 ASN 22 HA -0.06 0.21 0.74 -0.75 4.76 4.89 2keeA19 ASN 22 HB2 -0.05 0.04 0.04 -0.04 2.88 2.86 2keeA19 ASN 22 HB3 -0.06 -0.05 0.13 -0.04 2.79 2.76 2keeA19 ASN 22 HD21 0.03 0.06 0.06 -0.04 7.03 7.14 2keeA19 ASN 22 HD22 0.02 -0.04 0.08 -0.04 7.74 7.76 2keeA19 VAL 23 H -0.18 0.22 -0.46 -0.55 8.24 7.28 2keeA19 VAL 23 HA 0.00 0.22 1.06 -0.75 4.13 4.66 2keeA19 VAL 23 HB 0.03 -0.10 -0.19 -0.04 2.12 1.82 2keeA19 VAL 23 HG13 -0.22 0.00 -0.03 -0.04 0.97 0.67 2keeA19 VAL 23 HG23 0.10 -0.03 -0.20 -0.04 0.95 0.78 2keeA19 LYS 24 H 0.03 0.72 0.25 -0.55 8.42 8.87 2keeA19 LYS 24 HA 0.01 0.15 0.62 -0.75 4.32 4.34 2keeA19 LYS 24 HB2 0.02 -0.06 -0.15 -0.04 1.87 1.63 2keeA19 LYS 24 HB3 0.05 0.04 -0.13 -0.04 1.79 1.71 2keeA19 LYS 24 HG2 0.04 -0.01 0.01 -0.04 1.46 1.46 2keeA19 LYS 24 HG3 0.02 0.00 0.03 -0.04 1.46 1.47 2keeA19 LYS 24 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2keeA19 LYS 24 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.56 2keeA19 LYS 24 HE2 0.02 0.08 -0.18 -0.04 2.99 2.87 2keeA19 LYS 24 HE3 0.02 -0.03 -0.10 -0.04 2.99 2.84 2keeA19 HIS 25 H 0.10 0.13 0.06 -0.55 8.41 8.15 2keeA19 HIS 25 HA 0.02 0.19 0.75 -0.75 4.63 4.84 2keeA19 HIS 25 HB2 0.02 0.13 -0.22 -0.04 3.26 3.15 2keeA19 HIS 25 HB3 0.02 -0.17 0.02 -0.04 3.20 3.04 2keeA19 HIS 25 HD2 0.04 -0.09 -0.45 -0.04 6.97 6.42 2keeA19 HIS 25 HE1 0.03 0.01 -0.07 -0.04 7.75 7.68 2keeA19 LEU 26 H -0.27 0.29 0.11 -0.55 8.37 7.95 2keeA19 LEU 26 HA -0.02 0.29 1.06 -0.75 4.35 4.92 2keeA19 LEU 26 HB2 -0.12 0.04 0.06 -0.04 1.64 1.57 2keeA19 LEU 26 HB3 -0.14 -0.02 -0.06 -0.04 1.64 1.39 2keeA19 LEU 26 HG -0.02 -0.05 -0.42 -0.04 1.64 1.11 2keeA19 LEU 26 HD13 -0.56 0.01 -0.12 -0.04 0.93 0.22 2keeA19 LEU 26 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 2keeA19 LYS 27 H 0.02 0.88 0.24 -0.55 8.42 9.00 2keeA19 LYS 27 HA -0.01 0.18 0.84 -0.75 4.32 4.58 2keeA19 LYS 27 HB2 0.08 0.02 -0.15 -0.04 1.87 1.78 2keeA19 LYS 27 HB3 0.14 -0.04 0.12 -0.04 1.79 1.96 2keeA19 LYS 27 HG2 0.13 -0.01 -0.06 -0.04 1.46 1.48 2keeA19 LYS 27 HG3 0.07 -0.01 -0.27 -0.04 1.46 1.22 2keeA19 LYS 27 HD2 0.02 0.02 0.11 -0.04 1.69 1.81 2keeA19 LYS 27 HD3 0.06 -0.01 0.01 -0.04 1.68 1.70 2keeA19 LYS 27 HE2 0.05 0.07 -0.12 -0.04 2.99 2.94 2keeA19 LYS 27 HE3 0.04 0.01 0.01 -0.04 2.99 3.00 2keeA19 ILE 28 H 0.05 0.22 0.09 -0.55 8.25 8.06 2keeA19 ILE 28 HA 0.04 0.12 1.32 -0.75 4.18 4.91 2keeA19 ILE 28 HB 0.04 -0.08 -0.01 -0.04 1.89 1.80 2keeA19 ILE 28 HG12 0.01 0.01 -0.47 -0.04 1.49 1.00 2keeA19 ILE 28 HG13 0.00 0.07 -0.34 -0.04 1.21 0.90 2keeA19 ILE 28 HG23 0.06 0.01 0.01 -0.04 0.93 0.96 2keeA19 ILE 28 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.65 2keeA19 LEU 29 H 0.04 0.78 0.39 -0.55 8.37 9.04 2keeA19 LEU 29 HA 0.03 0.14 0.95 -0.75 4.35 4.72 2keeA19 LEU 29 HB2 0.06 -0.01 -0.08 -0.04 1.64 1.57 2keeA19 LEU 29 HB3 0.06 0.00 0.16 -0.04 1.64 1.83 2keeA19 LEU 29 HG 0.05 0.05 -0.22 -0.04 1.64 1.48 2keeA19 LEU 29 HD13 0.04 -0.01 0.05 -0.04 0.93 0.96 2keeA19 LEU 29 HD23 0.07 -0.02 -0.03 -0.04 0.89 0.87 2keeA19 ASN 30 H 0.02 0.17 0.15 -0.55 8.53 8.33 2keeA19 ASN 30 HA 0.01 0.06 0.85 -0.75 4.76 4.93 2keeA19 ASN 30 HB2 0.00 0.03 0.01 -0.04 2.88 2.88 2keeA19 ASN 30 HB3 -0.00 -0.02 0.03 -0.04 2.79 2.76 2keeA19 ASN 30 HD21 0.00 0.02 -0.30 -0.04 7.03 6.72 2keeA19 ASN 30 HD22 0.00 0.00 -0.07 -0.04 7.74 7.63 2keeA19 THR 31 H 0.01 0.25 0.08 -0.55 8.28 8.08 2keeA19 THR 31 HA 0.02 0.27 1.04 -0.75 4.39 4.95 2keeA19 THR 31 HB 0.02 0.06 0.10 -0.04 4.32 4.46 2keeA19 THR 31 HG23 0.02 -0.08 -0.00 -0.04 1.22 1.11 2keeA19 PRO 32 HA -0.00 0.06 0.36 -0.51 4.44 4.35 2keeA19 PRO 32 HB2 -0.01 0.03 -0.00 -0.04 2.28 2.26 2keeA19 PRO 32 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 2keeA19 PRO 32 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 2keeA19 PRO 32 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 2keeA19 PRO 32 HD2 0.00 0.12 0.23 -0.04 3.68 3.99 2keeA19 PRO 32 HD3 0.01 0.27 0.20 -0.04 3.65 4.08 2keeA19 ASN 33 H 0.00 0.05 -0.49 -0.55 8.53 7.55 2keeA19 ASN 33 HA -0.00 0.21 0.87 -0.75 4.76 5.08 2keeA19 ASN 33 HB2 -0.01 0.05 0.01 -0.04 2.88 2.89 2keeA19 ASN 33 HB3 -0.01 -0.03 0.14 -0.04 2.79 2.85 2keeA19 ASN 33 HD21 -0.02 0.04 -0.02 -0.04 7.03 6.99 2keeA19 ASN 33 HD22 -0.01 -0.00 -0.05 -0.04 7.74 7.63 2keeA19 CYS 34 H 0.01 0.50 -0.11 -0.55 8.50 8.34 2keeA19 CYS 34 HA 0.01 0.10 0.65 -0.75 4.58 4.59 2keeA19 CYS 34 HB2 0.03 0.07 0.00 -0.04 2.97 3.03 2keeA19 CYS 34 HB3 0.03 -0.16 0.16 -0.04 2.97 2.95 2keeA19 ALA 35 H 0.03 0.05 0.12 -0.55 8.40 8.05 2keeA19 ALA 35 HA 0.00 0.18 0.74 -0.75 4.34 4.51 2keeA19 ALA 35 HB3 0.01 -0.01 0.16 -0.04 1.41 1.53 2keeA19 LEU 36 H -0.01 0.10 0.19 -0.55 8.37 8.10 2keeA19 LEU 36 HA 0.01 0.25 1.11 -0.75 4.35 4.97 2keeA19 LEU 36 HB2 -0.03 -0.03 0.10 -0.04 1.64 1.63 2keeA19 LEU 36 HB3 -0.02 0.02 -0.08 -0.04 1.64 1.52 2keeA19 LEU 36 HG -0.00 -0.04 0.03 -0.04 1.64 1.59 2keeA19 LEU 36 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.75 2keeA19 LEU 36 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.77 2keeA19 GLN 37 H 0.03 0.51 0.27 -0.55 8.47 8.73 2keeA19 GLN 37 HA -0.01 0.15 1.00 -0.75 4.36 4.75 2keeA19 GLN 37 HB2 0.11 0.06 0.12 -0.04 2.15 2.39 2keeA19 GLN 37 HB3 0.21 0.00 -0.04 -0.04 2.02 2.15 2keeA19 GLN 37 HG2 0.22 -0.01 0.01 -0.04 2.40 2.58 2keeA19 GLN 37 HG3 0.46 0.03 -0.01 -0.04 2.39 2.82 2keeA19 GLN 37 HE21 0.09 -0.16 -0.20 -0.04 6.97 6.66 2keeA19 GLN 37 HE22 0.26 0.04 -0.10 -0.04 7.69 7.84 2keeA19 ILE 38 H -0.06 0.46 0.26 -0.55 8.25 8.36 2keeA19 ILE 38 HA 0.02 0.14 1.15 -0.75 4.18 4.74 2keeA19 ILE 38 HB -0.10 -0.07 -0.05 -0.04 1.89 1.62 2keeA19 ILE 38 HG12 -0.03 0.02 -0.31 -0.04 1.49 1.12 2keeA19 ILE 38 HG13 -0.12 0.01 -0.20 -0.04 1.21 0.86 2keeA19 ILE 38 HG23 -0.03 0.01 -0.21 -0.04 0.93 0.66 2keeA19 ILE 38 HD13 -0.08 0.01 -0.14 -0.04 0.88 0.63 2keeA19 VAL 39 H 0.06 0.71 0.27 -0.55 8.24 8.73 2keeA19 VAL 39 HA 0.10 0.14 1.14 -0.75 4.13 4.76 2keeA19 VAL 39 HB 0.11 0.11 0.23 -0.04 2.12 2.52 2keeA19 VAL 39 HG13 0.11 0.01 -0.11 -0.04 0.97 0.94 2keeA19 VAL 39 HG23 0.09 -0.01 -0.11 -0.04 0.95 0.88 2keeA19 ALA 40 H 0.11 0.73 0.29 -0.55 8.40 8.98 2keeA19 ALA 40 HA 0.14 0.50 1.07 -0.75 4.34 5.30 2keeA19 ALA 40 HB3 0.12 -0.04 -0.12 -0.04 1.41 1.32 2keeA19 ARG 41 H 0.16 0.53 0.32 -0.55 8.46 8.92 2keeA19 ARG 41 HA 0.06 0.22 1.22 -0.75 4.34 5.09 2keeA19 ARG 41 HB2 -0.01 -0.00 -0.12 -0.04 1.90 1.72 2keeA19 ARG 41 HB3 0.08 -0.06 -0.00 -0.04 1.80 1.78 2keeA19 ARG 41 HG2 0.01 0.10 -0.38 -0.04 1.67 1.36 2keeA19 ARG 41 HG3 -0.00 -0.04 -0.71 -0.04 1.67 0.88 2keeA19 ARG 41 HD2 -0.11 -0.07 -0.12 -0.04 3.22 2.87 2keeA19 ARG 41 HD3 -0.08 -0.04 -0.13 -0.04 3.22 2.92 2keeA19 LEU 42 H 0.03 0.86 0.21 -0.55 8.37 8.92 2keeA19 LEU 42 HA 0.03 0.28 0.56 -0.75 4.35 4.46 2keeA19 LEU 42 HB2 0.02 -0.14 0.12 -0.04 1.64 1.60 2keeA19 LEU 42 HB3 0.02 -0.17 0.14 -0.04 1.64 1.59 2keeA19 LEU 42 HG 0.05 0.18 0.03 -0.04 1.64 1.85 2keeA19 LEU 42 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.90 2keeA19 LEU 42 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.79 2keeA19 LYS 43 H -0.00 0.54 0.35 -0.55 8.42 8.76 2keeA19 LYS 43 HA 0.00 0.21 0.71 -0.75 4.32 4.48 2keeA19 LYS 43 HB2 -0.02 -0.07 0.15 -0.04 1.87 1.88 2keeA19 LYS 43 HB3 -0.01 0.05 0.01 -0.04 1.79 1.80 2keeA19 LYS 43 HG2 -0.01 0.03 -0.12 -0.04 1.46 1.33 2keeA19 LYS 43 HG3 -0.01 -0.05 -0.42 -0.04 1.46 0.94 2keeA19 LYS 43 HD2 -0.04 0.11 -0.42 -0.04 1.69 1.30 2keeA19 LYS 43 HD3 -0.05 0.06 -0.18 -0.04 1.68 1.47 2keeA19 LYS 43 HE2 -0.03 -0.07 -0.01 -0.04 2.99 2.84 2keeA19 LYS 43 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.85 2keeA19 ASN 44 H -0.00 0.04 0.13 -0.55 8.53 8.15 2keeA19 ASN 44 HA -0.01 0.20 0.49 -0.75 4.76 4.69 2keeA19 ASN 44 HB2 -0.00 0.07 0.03 -0.04 2.88 2.94 2keeA19 ASN 44 HB3 -0.01 0.03 0.11 -0.04 2.79 2.88 2keeA19 ASN 44 HD21 0.00 0.05 0.04 -0.04 7.03 7.08 2keeA19 ASN 44 HD22 0.02 0.00 0.04 -0.04 7.74 7.76 2keeA19 ASN 45 H 0.01 -0.05 -0.12 -0.55 8.53 7.82 2keeA19 ASN 45 HA -0.00 0.26 0.65 -0.75 4.76 4.92 2keeA19 ASN 45 HB2 0.01 -0.09 0.03 -0.04 2.88 2.78 2keeA19 ASN 45 HB3 0.00 0.07 0.08 -0.04 2.79 2.90 2keeA19 ASN 45 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 2keeA19 ASN 45 HD22 0.00 0.03 -0.03 -0.04 7.74 7.71 2keeA19 ASN 46 H 0.00 -0.06 -0.58 -0.55 8.53 7.35 2keeA19 ASN 46 HA 0.00 0.38 0.28 -0.75 4.76 4.67 2keeA19 ASN 46 HB2 -0.00 0.04 -0.20 -0.04 2.88 2.68 2keeA19 ASN 46 HB3 -0.00 0.14 -0.08 -0.04 2.79 2.80 2keeA19 ASN 46 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 2keeA19 ASN 46 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.67 2keeA19 ARG 47 H 0.01 -0.15 -0.58 -0.55 8.46 7.19 2keeA19 ARG 47 HA -0.00 0.21 0.69 -0.75 4.34 4.48 2keeA19 ARG 47 HB2 0.00 0.06 0.04 -0.04 1.90 1.96 2keeA19 ARG 47 HB3 0.00 0.12 -0.03 -0.04 1.80 1.85 2keeA19 ARG 47 HG2 0.01 -0.14 -0.05 -0.04 1.67 1.45 2keeA19 ARG 47 HG3 0.02 -0.03 -0.32 -0.04 1.67 1.30 2keeA19 ARG 47 HD2 0.01 0.07 -0.06 -0.04 3.22 3.20 2keeA19 ARG 47 HD3 0.00 0.04 -0.03 -0.04 3.22 3.19 2keeA19 GLN 48 H -0.00 0.20 0.21 -0.55 8.47 8.32 2keeA19 GLN 48 HA 0.03 0.13 1.12 -0.75 4.36 4.89 2keeA19 GLN 48 HB2 -0.03 0.02 0.03 -0.04 2.15 2.13 2keeA19 GLN 48 HB3 -0.00 0.00 0.13 -0.04 2.02 2.10 2keeA19 GLN 48 HG2 0.04 0.06 -0.15 -0.04 2.40 2.31 2keeA19 GLN 48 HG3 0.04 -0.01 -0.26 -0.04 2.39 2.12 2keeA19 GLN 48 HE21 0.02 0.00 -0.09 -0.04 6.97 6.86 2keeA19 GLN 48 HE22 0.00 0.01 -0.07 -0.04 7.69 7.59 2keeA19 VAL 49 H 0.07 0.99 0.50 -0.55 8.24 9.25 2keeA19 VAL 49 HA 0.06 0.21 0.88 -0.75 4.13 4.52 2keeA19 VAL 49 HB 0.10 -0.14 0.19 -0.04 2.12 2.23 2keeA19 VAL 49 HG13 0.05 0.01 -0.20 -0.04 0.97 0.79 2keeA19 VAL 49 HG23 0.09 -0.01 -0.13 -0.04 0.95 0.86 2keeA19 CYS 50 H 0.13 0.15 0.25 -0.55 8.50 8.48 2keeA19 CYS 50 HA 0.16 0.28 1.08 -0.75 4.58 5.34 2keeA19 CYS 50 HB2 0.25 0.00 0.12 -0.04 2.97 3.30 2keeA19 CYS 50 HB3 0.40 0.09 -0.05 -0.04 2.97 3.37 2keeA19 ILE 51 H 0.11 1.11 0.35 -0.55 8.25 9.27 2keeA19 ILE 51 HA 0.04 -0.07 1.02 -0.75 4.18 4.42 2keeA19 ILE 51 HB -0.04 0.03 -0.13 -0.04 1.89 1.70 2keeA19 ILE 51 HG12 0.11 -0.09 -0.14 -0.04 1.49 1.33 2keeA19 ILE 51 HG13 0.09 0.00 -0.36 -0.04 1.21 0.90 2keeA19 ILE 51 HG23 -0.21 -0.02 -0.27 -0.04 0.93 0.39 2keeA19 ILE 51 HD13 0.14 0.02 -0.22 -0.04 0.88 0.78 2keeA19 ASP 52 H -0.19 0.04 0.18 -0.55 8.40 7.89 2keeA19 ASP 52 HA -1.25 0.27 0.74 -0.75 4.63 3.63 2keeA19 ASP 52 HB2 -0.30 0.06 0.12 -0.04 2.71 2.54 2keeA19 ASP 52 HB3 -0.20 -0.06 0.19 -0.04 2.70 2.60 2keeA19 PRO 53 HA -0.23 0.06 0.24 -0.51 4.44 4.00 2keeA19 PRO 53 HB2 -0.13 0.03 0.01 -0.04 2.28 2.16 2keeA19 PRO 53 HB3 -0.14 0.03 0.02 -0.04 2.02 1.88 2keeA19 PRO 53 HG2 -0.16 -0.01 0.05 -0.04 2.03 1.87 2keeA19 PRO 53 HG3 -0.14 0.30 0.18 -0.04 2.03 2.33 2keeA19 PRO 53 HD2 -0.51 0.05 0.29 -0.04 3.68 3.48 2keeA19 PRO 53 HD3 -0.43 0.26 0.36 -0.04 3.65 3.80 2keeA19 LYS 54 H -0.20 0.03 -0.61 -0.55 8.42 7.08 2keeA19 LYS 54 HA -0.11 0.21 0.61 -0.75 4.32 4.28 2keeA19 LYS 54 HB2 -0.08 -0.02 -0.01 -0.04 1.87 1.72 2keeA19 LYS 54 HB3 -0.06 0.02 0.09 -0.04 1.79 1.80 2keeA19 LYS 54 HG2 -0.09 -0.06 -0.06 -0.04 1.46 1.21 2keeA19 LYS 54 HG3 -0.05 0.03 0.00 -0.04 1.46 1.40 2keeA19 LYS 54 HD2 -0.04 0.02 -0.02 -0.04 1.69 1.60 2keeA19 LYS 54 HD3 -0.04 0.01 0.01 -0.04 1.68 1.61 2keeA19 LYS 54 HE2 -0.07 0.03 -0.01 -0.04 2.99 2.90 2keeA19 LYS 54 HE3 -0.08 -0.02 -0.22 -0.04 2.99 2.63 2keeA19 LEU 55 H -0.21 0.35 -0.24 -0.55 8.37 7.73 2keeA19 LEU 55 HA -0.09 0.06 0.52 -0.75 4.35 4.09 2keeA19 LEU 55 HB2 -0.47 0.06 0.11 -0.04 1.64 1.30 2keeA19 LEU 55 HB3 -0.44 -0.13 0.02 -0.04 1.64 1.05 2keeA19 LEU 55 HG -0.13 0.07 0.16 -0.04 1.64 1.70 2keeA19 LEU 55 HD13 0.07 -0.01 0.01 -0.04 0.93 0.97 2keeA19 LEU 55 HD23 0.04 0.07 0.08 -0.04 0.89 1.04 2keeA19 LYS 56 H -0.01 0.19 0.24 -0.55 8.42 8.29 2keeA19 LYS 56 HA -0.05 0.18 0.34 -0.75 4.32 4.04 2keeA19 LYS 56 HB2 0.01 0.11 0.17 -0.04 1.87 2.11 2keeA19 LYS 56 HB3 0.06 -0.03 0.15 -0.04 1.79 1.93 2keeA19 LYS 56 HG2 0.05 -0.03 -0.08 -0.04 1.46 1.36 2keeA19 LYS 56 HG3 0.01 0.03 0.10 -0.04 1.46 1.55 2keeA19 LYS 56 HD2 0.02 0.04 0.04 -0.04 1.69 1.74 2keeA19 LYS 56 HD3 0.04 -0.01 0.02 -0.04 1.68 1.68 2keeA19 LYS 56 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2keeA19 LYS 56 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2keeA19 TRP 57 H 0.16 0.11 -0.11 -0.55 7.97 7.58 2keeA19 TRP 57 HA 0.01 0.16 0.52 -0.75 4.62 4.56 2keeA19 TRP 57 HB2 -0.01 0.06 0.08 -0.04 3.23 3.33 2keeA19 TRP 57 HB3 -0.02 0.02 0.10 -0.04 3.23 3.29 2keeA19 TRP 57 HD1 -0.05 -0.01 0.05 -0.04 7.22 7.18 2keeA19 TRP 57 HE1 -0.06 0.57 0.07 -0.04 10.20 10.75 2keeA19 TRP 57 HE3 -0.03 0.02 -0.18 -0.04 7.59 7.36 2keeA19 TRP 57 HZ2 -0.08 -0.01 -0.37 -0.04 7.44 6.95 2keeA19 TRP 57 HZ3 -0.32 0.09 -0.12 -0.04 7.13 6.74 2keeA19 TRP 57 HH2 -0.21 0.05 -0.21 -0.04 7.19 6.77 2keeA19 ILE 58 H -0.70 0.10 -0.60 -0.55 8.25 6.50 2keeA19 ILE 58 HA -0.65 0.07 0.44 -0.75 4.18 3.29 2keeA19 ILE 58 HB -0.52 0.33 0.04 -0.04 1.89 1.70 2keeA19 ILE 58 HG12 -1.99 -0.12 -0.11 -0.04 1.49 -0.77 2keeA19 ILE 58 HG13 -0.66 0.05 -0.09 -0.04 1.21 0.47 2keeA19 ILE 58 HG23 -0.26 0.01 -0.18 -0.04 0.93 0.46 2keeA19 ILE 58 HD13 -1.04 0.00 -0.14 -0.04 0.88 -0.34 2keeA19 GLN 59 H -0.18 0.41 -0.16 -0.55 8.47 7.99 2keeA19 GLN 59 HA -0.08 0.06 0.40 -0.75 4.36 3.98 2keeA19 GLN 59 HB2 -0.03 0.15 0.18 -0.04 2.15 2.41 2keeA19 GLN 59 HB3 -0.04 -0.02 0.03 -0.04 2.02 1.95 2keeA19 GLN 59 HG2 -0.08 0.02 0.01 -0.04 2.40 2.31 2keeA19 GLN 59 HG3 -0.11 0.21 -0.10 -0.04 2.39 2.36 2keeA19 GLN 59 HE21 -0.06 0.30 -0.22 -0.04 6.97 6.94 2keeA19 GLN 59 HE22 -0.03 -0.06 0.01 -0.04 7.69 7.57 2keeA19 GLU 60 H 0.01 0.43 -0.20 -0.55 8.60 8.29 2keeA19 GLU 60 HA 0.03 0.03 0.39 -0.75 4.29 3.99 2keeA19 GLU 60 HB2 0.16 0.12 0.16 -0.04 2.09 2.49 2keeA19 GLU 60 HB3 0.11 0.01 -0.02 -0.04 1.99 2.05 2keeA19 GLU 60 HG2 0.06 0.08 0.08 -0.04 2.34 2.52 2keeA19 GLU 60 HG3 0.10 -0.05 0.03 -0.04 2.34 2.38 2keeA19 TYR 61 H 0.14 0.51 -0.24 -0.55 8.29 8.15 2keeA19 TYR 61 HA 0.05 0.04 0.24 -0.75 4.56 4.13 2keeA19 TYR 61 HB2 0.14 -0.00 0.08 -0.04 3.06 3.24 2keeA19 TYR 61 HB3 -0.19 0.03 0.18 -0.04 2.98 2.96 2keeA19 TYR 61 HD2 -0.02 0.01 -0.08 -0.04 7.15 7.02 2keeA19 TYR 61 HE2 -0.00 -0.01 -0.08 -0.04 6.85 6.72 2keeA19 LEU 62 H -0.04 0.61 -0.31 -0.55 8.37 8.09 2keeA19 LEU 62 HA -0.29 0.04 0.38 -0.75 4.35 3.71 2keeA19 LEU 62 HB2 -0.08 0.09 0.19 -0.04 1.64 1.80 2keeA19 LEU 62 HB3 -0.10 -0.05 0.04 -0.04 1.64 1.49 2keeA19 LEU 62 HG -0.06 0.37 0.02 -0.04 1.64 1.94 2keeA19 LEU 62 HD13 -0.08 -0.02 -0.05 -0.04 0.93 0.74 2keeA19 LEU 62 HD23 -0.06 -0.03 -0.08 -0.04 0.89 0.68 2keeA19 GLU 63 H -0.07 0.54 0.02 -0.55 8.60 8.55 2keeA19 GLU 63 HA -0.06 0.00 0.44 -0.75 4.29 3.91 2keeA19 GLU 63 HB2 -0.03 -0.03 0.11 -0.04 2.09 2.09 2keeA19 GLU 63 HB3 -0.04 -0.01 0.13 -0.04 1.99 2.03 2keeA19 GLU 63 HG2 -0.02 0.30 0.22 -0.04 2.34 2.80 2keeA19 GLU 63 HG3 -0.02 0.03 -0.04 -0.04 2.34 2.27 2keeA19 LYS 64 H -0.06 0.55 -0.32 -0.55 8.42 8.03 2keeA19 LYS 64 HA -0.03 0.07 0.74 -0.75 4.32 4.34 2keeA19 LYS 64 HB2 0.02 0.12 -0.02 -0.04 1.87 1.94 2keeA19 LYS 64 HB3 0.01 -0.03 0.12 -0.04 1.79 1.85 2keeA19 LYS 64 HG2 -0.00 -0.02 -0.08 -0.04 1.46 1.32 2keeA19 LYS 64 HG3 0.00 0.01 -0.04 -0.04 1.46 1.38 2keeA19 LYS 64 HD2 0.05 -0.03 -0.06 -0.04 1.69 1.60 2keeA19 LYS 64 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.64 2keeA19 LYS 64 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2keeA19 LYS 64 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2keeA19 ALA 65 H -0.19 0.22 -0.35 -0.55 8.40 7.54 2keeA19 ALA 65 HA -0.11 0.28 0.93 -0.75 4.34 4.68 2keeA19 ALA 65 HB3 -0.44 -0.03 0.10 -0.04 1.41 1.00 2keeA19 LEU 66 H -0.13 0.32 0.07 -0.55 8.37 8.08 2keeA19 LEU 66 HA -0.07 0.15 0.67 -0.75 4.35 4.34 2keeA19 LEU 66 HB2 -0.08 -0.04 0.17 -0.04 1.64 1.66 2keeA19 LEU 66 HB3 -0.06 -0.04 0.02 -0.04 1.64 1.53 2keeA19 LEU 66 HG -0.14 0.17 0.12 -0.04 1.64 1.74 2keeA19 LEU 66 HD13 -0.07 -0.03 -0.02 -0.04 0.93 0.76 2keeA19 LEU 66 HD23 -0.08 0.00 -0.09 -0.04 0.89 0.68 2keeA19 ASN 67 H -0.06 0.26 0.16 -0.55 8.53 8.34 2keeA19 ASN 67 HA -0.03 0.04 0.48 -0.75 4.76 4.50 2keeA19 ASN 67 HB2 -0.03 -0.10 0.17 -0.04 2.88 2.88 2keeA19 ASN 67 HB3 -0.03 0.30 0.21 -0.04 2.79 3.23 2keeA19 ASN 67 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 2keeA19 ASN 67 HD22 -0.01 -0.05 -0.03 -0.04 7.74 7.61 2keeA19 LYS 68 H -0.04 0.15 -0.40 -0.55 8.42 7.57 2keeA19 LYS 68 HA -0.02 0.24 0.72 -0.75 4.32 4.51 2keeA19 LYS 68 HB2 -0.01 -0.04 -0.10 -0.04 1.87 1.67 2keeA19 LYS 68 HB3 -0.02 0.10 0.03 -0.04 1.79 1.86 2keeA19 LYS 68 HG2 -0.01 -0.00 0.02 -0.04 1.46 1.43 2keeA19 LYS 68 HG3 -0.00 -0.06 0.00 -0.04 1.46 1.35 2keeA19 LYS 68 HD2 -0.01 0.06 0.02 -0.04 1.69 1.73 2keeA19 LYS 68 HD3 0.00 -0.07 0.02 -0.04 1.68 1.59 2keeA19 LYS 68 HE2 0.01 -0.11 0.03 -0.04 2.99 2.88 2keeA19 LYS 68 HE3 -0.00 0.20 0.15 -0.04 2.99 3.30