============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 21 0.840 -2.779 -9.628 9.152 -99.200 -91.000 TRP 42 1.040 5.062 -3.715 6.735 -99.200 -91.000 TRP6 42 1.020 4.181 -5.113 5.001 -99.200 -91.000 TYR 43 0.840 5.794 4.262 4.049 -99.200 -91.000 PHE 47 1.000 -7.302 2.317 -5.342 -99.200 -91.000 TYR 53 0.840 -1.789 -1.087 7.809 -99.200 -91.000 TYR 58 0.840 7.444 -4.379 -4.452 -99.200 -91.000 HIS 69 0.900 16.130 23.098 11.058 -99.200 -91.000 HIS 70 0.900 10.143 27.386 8.336 -99.200 -91.000 HIS 71 0.900 16.137 34.545 11.098 -99.200 -91.000 HIS 72 0.900 21.624 31.495 12.933 -99.200 -91.000 HIS 73 0.900 14.948 30.487 17.389 -99.200 -91.000 HIS 74 0.900 17.301 37.128 15.157 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krsA13 MET 1 HA -0.02 0.03 0.26 -0.75 4.52 4.03 2krsA13 MET 1 HB2 0.00 0.01 0.12 -0.04 2.15 2.25 2krsA13 MET 1 HB3 -0.01 -0.07 -0.06 -0.04 2.03 1.85 2krsA13 MET 1 HG2 0.00 -0.00 0.05 -0.04 2.63 2.64 2krsA13 MET 1 HG3 0.01 -0.01 0.00 -0.04 2.56 2.53 2krsA13 MET 1 HE3 0.01 -0.02 -0.08 -0.04 2.10 1.96 2krsA13 GLN 2 H -0.03 0.26 0.16 -0.55 8.47 8.31 2krsA13 GLN 2 HA -0.02 0.16 1.00 -0.75 4.36 4.74 2krsA13 GLN 2 HB2 -0.02 -0.04 0.14 -0.04 2.15 2.18 2krsA13 GLN 2 HB3 -0.02 0.01 0.01 -0.04 2.02 1.99 2krsA13 GLN 2 HG2 -0.01 0.05 -0.01 -0.04 2.40 2.40 2krsA13 GLN 2 HG3 -0.01 0.06 -0.45 -0.04 2.39 1.95 2krsA13 GLN 2 HE21 -0.00 0.02 -0.03 -0.04 6.97 6.92 2krsA13 GLN 2 HE22 -0.00 -0.05 -0.03 -0.04 7.69 7.57 2krsA13 GLY 3 H -0.04 0.38 0.24 -0.55 8.43 8.46 2krsA13 GLY 3 HA2 -0.11 0.19 0.73 -0.51 4.01 4.30 2krsA13 GLY 3 HA3 -0.09 -0.04 0.19 -0.51 4.01 3.56 2krsA13 VAL 4 H -0.07 0.42 0.26 -0.55 8.24 8.30 2krsA13 VAL 4 HA -0.03 0.20 0.85 -0.75 4.13 4.40 2krsA13 VAL 4 HB -0.04 0.03 0.08 -0.04 2.12 2.15 2krsA13 VAL 4 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.68 2krsA13 VAL 4 HG23 -0.02 -0.00 -0.24 -0.04 0.95 0.64 2krsA13 VAL 5 H -0.03 0.31 0.10 -0.55 8.24 8.07 2krsA13 VAL 5 HA 0.00 0.30 0.76 -0.75 4.13 4.43 2krsA13 VAL 5 HB -0.05 -0.10 0.20 -0.04 2.12 2.13 2krsA13 VAL 5 HG13 -0.03 -0.04 -0.26 -0.04 0.97 0.60 2krsA13 VAL 5 HG23 -0.05 0.03 -0.12 -0.04 0.95 0.76 2krsA13 LYS 6 H 0.06 0.74 0.25 -0.55 8.42 8.92 2krsA13 LYS 6 HA 0.02 0.03 0.92 -0.75 4.32 4.54 2krsA13 LYS 6 HB2 0.02 0.09 0.12 -0.04 1.87 2.06 2krsA13 LYS 6 HB3 0.02 -0.02 -0.01 -0.04 1.79 1.74 2krsA13 LYS 6 HG2 -0.00 -0.00 -0.10 -0.04 1.46 1.31 2krsA13 LYS 6 HG3 -0.01 -0.01 -0.54 -0.04 1.46 0.87 2krsA13 LYS 6 HD2 -0.02 -0.01 -0.11 -0.04 1.69 1.51 2krsA13 LYS 6 HD3 -0.02 0.04 -0.09 -0.04 1.68 1.56 2krsA13 LYS 6 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.88 2krsA13 LYS 6 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2krsA13 VAL 7 H 0.03 0.22 0.05 -0.55 8.24 7.99 2krsA13 VAL 7 HA 0.16 0.18 0.73 -0.75 4.13 4.44 2krsA13 VAL 7 HB -0.02 0.06 -0.35 -0.04 2.12 1.77 2krsA13 VAL 7 HG13 -0.03 -0.03 -0.52 -0.04 0.97 0.36 2krsA13 VAL 7 HG23 -0.08 -0.06 -0.22 -0.04 0.95 0.56 2krsA13 ASN 8 H 0.06 0.15 0.08 -0.55 8.53 8.27 2krsA13 ASN 8 HA 0.02 0.11 0.40 -0.75 4.76 4.55 2krsA13 ASN 8 HB2 0.04 0.03 0.11 -0.04 2.88 3.01 2krsA13 ASN 8 HB3 0.02 -0.06 0.12 -0.04 2.79 2.83 2krsA13 ASN 8 HD21 0.02 -0.00 0.03 -0.04 7.03 7.04 2krsA13 ASN 8 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2krsA13 SER 9 H -0.01 -0.04 -0.18 -0.55 8.46 7.68 2krsA13 SER 9 HA -0.01 0.22 0.78 -0.75 4.49 4.74 2krsA13 SER 9 HB2 -0.00 0.01 -0.16 -0.04 3.95 3.75 2krsA13 SER 9 HB3 -0.01 -0.07 0.10 -0.04 3.93 3.91 2krsA13 ALA 10 H -0.03 0.15 0.14 -0.55 8.40 8.11 2krsA13 ALA 10 HA -0.05 0.27 0.72 -0.75 4.34 4.53 2krsA13 ALA 10 HB3 -0.03 0.02 -0.07 -0.04 1.41 1.28 2krsA13 LEU 11 H -0.08 0.58 0.18 -0.55 8.37 8.50 2krsA13 LEU 11 HA -0.17 0.13 0.94 -0.75 4.35 4.49 2krsA13 LEU 11 HB2 -0.24 -0.03 -0.13 -0.04 1.64 1.20 2krsA13 LEU 11 HB3 -0.12 0.00 -0.03 -0.04 1.64 1.45 2krsA13 LEU 11 HG -0.12 0.19 -0.30 -0.04 1.64 1.37 2krsA13 LEU 11 HD13 -0.42 -0.07 0.11 -0.04 0.93 0.51 2krsA13 LEU 11 HD23 -0.17 -0.02 -0.08 -0.04 0.89 0.58 2krsA13 ASN 12 H -0.09 0.13 0.17 -0.55 8.53 8.19 2krsA13 ASN 12 HA -0.02 0.17 0.77 -0.75 4.76 4.92 2krsA13 ASN 12 HB2 0.02 0.07 0.10 -0.04 2.88 3.02 2krsA13 ASN 12 HB3 -0.01 -0.01 0.10 -0.04 2.79 2.83 2krsA13 ASN 12 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 2krsA13 ASN 12 HD22 0.03 -0.02 -0.00 -0.04 7.74 7.71 2krsA13 MET 13 H 0.01 0.48 0.30 -0.55 8.47 8.72 2krsA13 MET 13 HA 0.08 0.18 0.81 -0.75 4.52 4.83 2krsA13 MET 13 HB2 -0.00 -0.01 -0.15 -0.04 2.15 1.95 2krsA13 MET 13 HB3 0.03 -0.08 -0.08 -0.04 2.03 1.86 2krsA13 MET 13 HG2 0.07 0.08 -0.07 -0.04 2.63 2.67 2krsA13 MET 13 HG3 0.08 0.09 0.01 -0.04 2.56 2.70 2krsA13 MET 13 HE3 0.06 0.00 -0.29 -0.04 2.10 1.84 2krsA13 ARG 14 H 0.15 0.48 0.32 -0.55 8.46 8.87 2krsA13 ARG 14 HA 0.09 0.29 0.98 -0.75 4.34 4.94 2krsA13 ARG 14 HB2 0.18 0.12 0.09 -0.04 1.90 2.26 2krsA13 ARG 14 HB3 0.08 -0.12 0.11 -0.04 1.80 1.82 2krsA13 ARG 14 HG2 0.12 0.33 -0.11 -0.04 1.67 1.96 2krsA13 ARG 14 HG3 0.16 -0.08 -0.50 -0.04 1.67 1.20 2krsA13 ARG 14 HD2 0.11 0.17 -0.16 -0.04 3.22 3.30 2krsA13 ARG 14 HD3 0.15 -0.03 -0.10 -0.04 3.22 3.19 2krsA13 SER 15 H 0.03 0.30 0.16 -0.55 8.46 8.40 2krsA13 SER 15 HA 0.04 0.16 0.65 -0.75 4.49 4.59 2krsA13 SER 15 HB2 -0.08 0.03 0.18 -0.04 3.95 4.03 2krsA13 SER 15 HB3 -0.01 0.03 0.12 -0.04 3.93 4.03 2krsA13 GLY 16 H -0.16 0.09 -0.27 -0.55 8.43 7.55 2krsA13 GLY 16 HA2 -0.72 0.19 0.43 -0.51 4.01 3.39 2krsA13 GLY 16 HA3 -0.89 0.02 0.28 -0.51 4.01 2.91 2krsA13 PRO 17 HA -2.29 0.14 0.43 -0.51 4.44 2.20 2krsA13 PRO 17 HB2 -1.27 0.03 0.07 -0.04 2.28 1.07 2krsA13 PRO 17 HB3 -1.27 0.06 0.03 -0.04 2.02 0.80 2krsA13 PRO 17 HG2 -0.45 0.03 -0.03 -0.04 2.03 1.54 2krsA13 PRO 17 HG3 -0.58 0.07 -0.02 -0.04 2.03 1.46 2krsA13 PRO 17 HD2 -0.41 0.09 0.11 -0.04 3.68 3.43 2krsA13 PRO 17 HD3 -0.82 0.18 0.15 -0.04 3.65 3.12 2krsA13 GLY 18 H -0.14 0.06 -0.51 -0.55 8.43 7.29 2krsA13 GLY 18 HA2 -0.17 0.17 0.78 -0.51 4.01 4.28 2krsA13 GLY 18 HA3 -0.06 0.04 0.24 -0.51 4.01 3.72 2krsA13 SER 19 H 0.00 0.25 0.14 -0.55 8.46 8.31 2krsA13 SER 19 HA 0.11 0.14 0.37 -0.75 4.49 4.36 2krsA13 SER 19 HB2 0.09 0.03 0.11 -0.04 3.95 4.14 2krsA13 SER 19 HB3 0.16 0.04 0.11 -0.04 3.93 4.20 2krsA13 ASN 20 H -0.11 -0.01 -0.60 -0.55 8.53 7.27 2krsA13 ASN 20 HA -0.06 0.18 0.61 -0.75 4.76 4.73 2krsA13 ASN 20 HB2 -0.15 0.06 0.12 -0.04 2.88 2.86 2krsA13 ASN 20 HB3 -0.11 -0.01 0.02 -0.04 2.79 2.64 2krsA13 ASN 20 HD21 -0.18 0.03 -0.02 -0.04 7.03 6.82 2krsA13 ASN 20 HD22 -0.31 0.01 -0.06 -0.04 7.74 7.35 2krsA13 TYR 21 H 0.02 0.38 -0.46 -0.55 8.29 7.68 2krsA13 TYR 21 HA -0.03 0.13 0.59 -0.75 4.56 4.49 2krsA13 TYR 21 HB2 -0.07 0.22 0.12 -0.04 3.06 3.29 2krsA13 TYR 21 HB3 -0.03 -0.10 0.13 -0.04 2.98 2.94 2krsA13 TYR 21 HD2 -0.13 0.02 0.03 -0.04 7.15 7.03 2krsA13 TYR 21 HE2 -0.14 0.00 -0.04 -0.04 6.85 6.64 2krsA13 GLY 22 H 0.05 0.05 -0.42 -0.55 8.43 7.57 2krsA13 GLY 22 HA2 0.04 0.02 0.27 -0.51 4.01 3.83 2krsA13 GLY 22 HA3 0.05 0.13 0.37 -0.51 4.01 4.05 2krsA13 VAL 23 H 0.04 0.11 0.15 -0.55 8.24 7.99 2krsA13 VAL 23 HA 0.05 0.39 0.90 -0.75 4.13 4.72 2krsA13 VAL 23 HB 0.03 -0.03 0.07 -0.04 2.12 2.15 2krsA13 VAL 23 HG13 0.02 -0.01 0.09 -0.04 0.97 1.03 2krsA13 VAL 23 HG23 0.02 -0.02 0.03 -0.04 0.95 0.94 2krsA13 ILE 24 H 0.05 0.47 0.25 -0.55 8.25 8.47 2krsA13 ILE 24 HA 0.04 0.18 0.79 -0.75 4.18 4.44 2krsA13 ILE 24 HB 0.04 0.01 0.06 -0.04 1.89 1.95 2krsA13 ILE 24 HG12 0.05 0.06 -0.24 -0.04 1.49 1.32 2krsA13 ILE 24 HG13 0.05 -0.01 -0.36 -0.04 1.21 0.85 2krsA13 ILE 24 HG23 0.05 0.02 -0.12 -0.04 0.93 0.84 2krsA13 ILE 24 HD13 0.04 0.01 -0.25 -0.04 0.88 0.63 2krsA13 GLY 25 H 0.03 0.15 0.13 -0.55 8.43 8.20 2krsA13 GLY 25 HA2 0.03 0.12 0.36 -0.51 4.01 4.01 2krsA13 GLY 25 HA3 0.04 0.10 0.29 -0.51 4.01 3.92 2krsA13 THR 26 H 0.01 0.25 0.13 -0.55 8.28 8.12 2krsA13 THR 26 HA -0.03 0.16 0.95 -0.75 4.39 4.72 2krsA13 THR 26 HB -0.01 0.00 0.03 -0.04 4.32 4.31 2krsA13 THR 26 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.98 2krsA13 LEU 27 H -0.08 0.74 0.30 -0.55 8.37 8.78 2krsA13 LEU 27 HA -0.24 0.14 0.84 -0.75 4.35 4.33 2krsA13 LEU 27 HB2 -0.11 -0.04 0.03 -0.04 1.64 1.48 2krsA13 LEU 27 HB3 -0.18 0.06 0.00 -0.04 1.64 1.47 2krsA13 LEU 27 HG -0.10 -0.04 -0.24 -0.04 1.64 1.22 2krsA13 LEU 27 HD13 -0.08 -0.00 -0.19 -0.04 0.93 0.61 2krsA13 LEU 27 HD23 -0.36 0.03 -0.22 -0.04 0.89 0.29 2krsA13 ARG 28 H -0.17 0.14 0.15 -0.55 8.46 8.03 2krsA13 ARG 28 HA -0.05 0.20 0.81 -0.75 4.34 4.55 2krsA13 ARG 28 HB2 -0.05 -0.00 0.05 -0.04 1.90 1.85 2krsA13 ARG 28 HB3 -0.02 0.07 0.09 -0.04 1.80 1.89 2krsA13 ARG 28 HG2 -0.05 -0.08 -0.25 -0.04 1.67 1.25 2krsA13 ARG 28 HG3 -0.01 0.02 -0.02 -0.04 1.67 1.63 2krsA13 ARG 28 HD2 -0.02 0.06 -0.02 -0.04 3.22 3.20 2krsA13 ARG 28 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 2krsA13 ASN 29 H -0.02 0.22 0.13 -0.55 8.53 8.30 2krsA13 ASN 29 HA -0.02 -0.04 0.37 -0.75 4.76 4.32 2krsA13 ASN 29 HB2 -0.00 0.00 0.07 -0.04 2.88 2.92 2krsA13 ASN 29 HB3 -0.01 0.11 0.04 -0.04 2.79 2.89 2krsA13 ASN 29 HD21 -0.01 0.10 0.05 -0.04 7.03 7.14 2krsA13 ASN 29 HD22 -0.00 -0.03 0.04 -0.04 7.74 7.71 2krsA13 ASN 30 H -0.01 0.52 0.34 -0.55 8.53 8.83 2krsA13 ASN 30 HA -0.01 0.04 0.35 -0.75 4.76 4.38 2krsA13 ASN 30 HB2 -0.00 -0.05 -0.09 -0.04 2.88 2.70 2krsA13 ASN 30 HB3 -0.00 0.16 0.09 -0.04 2.79 2.99 2krsA13 ASN 30 HD21 0.00 0.01 0.06 -0.04 7.03 7.06 2krsA13 ASN 30 HD22 -0.00 -0.02 0.05 -0.04 7.74 7.72 2krsA13 ASP 31 H -0.04 0.17 -0.16 -0.55 8.40 7.82 2krsA13 ASP 31 HA -0.01 0.09 0.60 -0.75 4.63 4.56 2krsA13 ASP 31 HB2 -0.10 0.04 0.00 -0.04 2.71 2.61 2krsA13 ASP 31 HB3 -0.13 -0.07 0.13 -0.04 2.70 2.59 2krsA13 LYS 32 H 0.03 0.16 0.21 -0.55 8.42 8.27 2krsA13 LYS 32 HA 0.01 0.14 0.58 -0.75 4.32 4.29 2krsA13 LYS 32 HB2 0.05 -0.05 0.16 -0.04 1.87 1.99 2krsA13 LYS 32 HB3 0.02 0.04 0.04 -0.04 1.79 1.85 2krsA13 LYS 32 HG2 0.02 0.07 0.13 -0.04 1.46 1.64 2krsA13 LYS 32 HG3 0.02 -0.02 0.06 -0.04 1.46 1.47 2krsA13 LYS 32 HD2 0.00 0.03 -0.02 -0.04 1.69 1.66 2krsA13 LYS 32 HD3 -0.00 -0.03 -0.15 -0.04 1.68 1.46 2krsA13 LYS 32 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.87 2krsA13 LYS 32 HE3 0.00 0.04 0.01 -0.04 2.99 3.00 2krsA13 VAL 33 H 0.01 0.57 0.37 -0.55 8.24 8.64 2krsA13 VAL 33 HA 0.11 0.16 0.82 -0.75 4.13 4.46 2krsA13 VAL 33 HB 0.06 -0.06 -0.03 -0.04 2.12 2.05 2krsA13 VAL 33 HG13 0.01 0.03 -0.36 -0.04 0.97 0.61 2krsA13 VAL 33 HG23 -0.01 0.02 -0.20 -0.04 0.95 0.72 2krsA13 GLU 34 H 0.06 0.23 0.22 -0.55 8.60 8.56 2krsA13 GLU 34 HA 0.01 0.19 0.98 -0.75 4.29 4.71 2krsA13 GLU 34 HB2 0.02 -0.06 0.19 -0.04 2.09 2.20 2krsA13 GLU 34 HB3 0.01 0.12 0.02 -0.04 1.99 2.10 2krsA13 GLU 34 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 2krsA13 GLU 34 HG3 0.01 0.10 -0.06 -0.04 2.34 2.34 2krsA13 ILE 35 H -0.01 0.24 0.12 -0.55 8.25 8.05 2krsA13 ILE 35 HA 0.02 0.25 0.72 -0.75 4.18 4.42 2krsA13 ILE 35 HB -0.01 0.04 -0.02 -0.04 1.89 1.86 2krsA13 ILE 35 HG12 -0.03 0.02 -0.25 -0.04 1.49 1.19 2krsA13 ILE 35 HG13 -0.05 -0.08 -0.18 -0.04 1.21 0.86 2krsA13 ILE 35 HG23 0.12 0.01 -0.28 -0.04 0.93 0.74 2krsA13 ILE 35 HD13 -0.25 -0.01 -0.24 -0.04 0.88 0.35 2krsA13 ILE 36 H 0.02 0.68 0.32 -0.55 8.25 8.72 2krsA13 ILE 36 HA 0.02 0.17 0.76 -0.75 4.18 4.38 2krsA13 ILE 36 HB -0.01 -0.06 0.11 -0.04 1.89 1.89 2krsA13 ILE 36 HG12 0.00 0.02 -0.10 -0.04 1.49 1.37 2krsA13 ILE 36 HG13 -0.00 0.05 -0.18 -0.04 1.21 1.03 2krsA13 ILE 36 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.79 2krsA13 ILE 36 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.69 2krsA13 LYS 37 H 0.05 0.18 0.25 -0.55 8.42 8.34 2krsA13 LYS 37 HA 0.08 0.20 0.74 -0.75 4.32 4.59 2krsA13 LYS 37 HB2 0.07 -0.04 -0.03 -0.04 1.87 1.83 2krsA13 LYS 37 HB3 0.09 0.01 -0.07 -0.04 1.79 1.77 2krsA13 LYS 37 HG2 0.05 0.02 0.06 -0.04 1.46 1.55 2krsA13 LYS 37 HG3 0.04 0.13 -0.41 -0.04 1.46 1.18 2krsA13 LYS 37 HD2 0.04 0.02 -0.05 -0.04 1.69 1.65 2krsA13 LYS 37 HD3 0.05 -0.03 -0.09 -0.04 1.68 1.56 2krsA13 LYS 37 HE2 0.06 -0.03 -0.08 -0.04 2.99 2.91 2krsA13 LYS 37 HE3 0.05 0.02 -0.02 -0.04 2.99 2.99 2krsA13 GLU 38 H 0.09 0.23 0.12 -0.55 8.60 8.50 2krsA13 GLU 38 HA 0.07 0.29 1.04 -0.75 4.29 4.94 2krsA13 GLU 38 HB2 0.20 0.01 -0.09 -0.04 2.09 2.16 2krsA13 GLU 38 HB3 0.06 -0.01 0.11 -0.04 1.99 2.10 2krsA13 GLU 38 HG2 -0.15 -0.18 -0.38 -0.04 2.34 1.59 2krsA13 GLU 38 HG3 -0.72 0.15 -0.39 -0.04 2.34 1.34 2krsA13 VAL 39 H 0.12 0.69 0.21 -0.55 8.24 8.72 2krsA13 VAL 39 HA 0.04 0.14 0.93 -0.75 4.13 4.49 2krsA13 VAL 39 HB 0.06 0.01 0.02 -0.04 2.12 2.17 2krsA13 VAL 39 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.83 2krsA13 VAL 39 HG23 0.09 0.03 -0.26 -0.04 0.95 0.76 2krsA13 ASP 40 H 0.04 0.23 0.14 -0.55 8.40 8.26 2krsA13 ASP 40 HA 0.06 0.07 0.34 -0.75 4.63 4.35 2krsA13 ASP 40 HB2 0.08 0.14 -0.17 -0.04 2.71 2.72 2krsA13 ASP 40 HB3 0.15 0.02 0.24 -0.04 2.70 3.08 2krsA13 GLY 41 H 0.01 0.06 -0.57 -0.55 8.43 7.38 2krsA13 GLY 41 HA2 -0.15 0.02 0.21 -0.51 4.01 3.58 2krsA13 GLY 41 HA3 -0.07 0.13 0.60 -0.51 4.01 4.17 2krsA13 TRP 42 H 0.33 0.50 -0.50 -0.55 7.97 7.76 2krsA13 TRP 42 HA -0.07 0.10 0.65 -0.75 4.62 4.55 2krsA13 TRP 42 HB2 0.00 0.15 0.10 -0.04 3.23 3.44 2krsA13 TRP 42 HB3 0.14 -0.03 -0.07 -0.04 3.23 3.23 2krsA13 TRP 42 HD1 -0.04 0.18 -0.09 -0.04 7.22 7.23 2krsA13 TRP 42 HE1 -0.00 0.00 0.05 -0.04 10.20 10.21 2krsA13 TRP 42 HE3 0.13 -0.01 -0.40 -0.04 7.59 7.28 2krsA13 TRP 42 HZ2 0.04 -0.04 0.02 -0.04 7.44 7.42 2krsA13 TRP 42 HZ3 0.09 0.03 -0.20 -0.04 7.13 7.01 2krsA13 TRP 42 HH2 0.06 -0.04 -0.14 -0.04 7.19 7.03 2krsA13 TYR 43 H 0.24 0.48 0.23 -0.55 8.29 8.69 2krsA13 TYR 43 HA 0.14 0.13 0.88 -0.75 4.56 4.95 2krsA13 TYR 43 HB2 0.06 0.00 0.00 -0.04 3.06 3.08 2krsA13 TYR 43 HB3 0.04 0.02 -0.18 -0.04 2.98 2.83 2krsA13 TYR 43 HD2 0.01 0.01 -0.15 -0.04 7.15 6.98 2krsA13 TYR 43 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.76 2krsA13 GLU 44 H 0.17 0.70 0.37 -0.55 8.60 9.30 2krsA13 GLU 44 HA -0.45 0.28 0.89 -0.75 4.29 4.26 2krsA13 GLU 44 HB2 -0.08 -0.00 0.11 -0.04 2.09 2.08 2krsA13 GLU 44 HB3 -0.04 -0.39 0.34 -0.04 1.99 1.86 2krsA13 GLU 44 HG2 -0.25 -0.01 -0.12 -0.04 2.34 1.91 2krsA13 GLU 44 HG3 -1.02 0.19 0.05 -0.04 2.34 1.52 2krsA13 ILE 45 H -0.16 0.45 0.26 -0.55 8.25 8.25 2krsA13 ILE 45 HA -0.01 0.37 0.98 -0.75 4.18 4.77 2krsA13 ILE 45 HB 0.03 -0.01 -0.12 -0.04 1.89 1.74 2krsA13 ILE 45 HG12 0.02 0.05 -0.17 -0.04 1.49 1.35 2krsA13 ILE 45 HG13 0.01 -0.04 -0.24 -0.04 1.21 0.89 2krsA13 ILE 45 HG23 0.03 -0.01 -0.50 -0.04 0.93 0.41 2krsA13 ILE 45 HD13 0.01 -0.00 -0.26 -0.04 0.88 0.59 2krsA13 ARG 46 H 0.03 0.34 0.26 -0.55 8.46 8.54 2krsA13 ARG 46 HA 0.03 0.34 1.09 -0.75 4.34 5.04 2krsA13 ARG 46 HB2 -0.01 -0.00 -0.06 -0.04 1.90 1.79 2krsA13 ARG 46 HB3 0.01 -0.03 0.12 -0.04 1.80 1.86 2krsA13 ARG 46 HG2 -0.01 -0.15 -0.29 -0.04 1.67 1.19 2krsA13 ARG 46 HG3 -0.00 0.13 -0.30 -0.04 1.67 1.46 2krsA13 ARG 46 HD2 -0.01 -0.03 -0.09 -0.04 3.22 3.04 2krsA13 ARG 46 HD3 -0.01 0.03 -0.17 -0.04 3.22 3.02 2krsA13 PHE 47 H 0.11 0.98 0.30 -0.55 8.34 9.18 2krsA13 PHE 47 HA -0.01 0.09 0.80 -0.75 4.62 4.75 2krsA13 PHE 47 HB2 -0.01 0.02 -0.29 -0.04 3.15 2.83 2krsA13 PHE 47 HB3 -0.00 0.01 -0.06 -0.04 3.06 2.97 2krsA13 PHE 47 HD2 -0.00 0.05 -0.06 -0.04 7.28 7.23 2krsA13 PHE 47 HE2 -0.00 0.05 0.02 -0.04 7.38 7.40 2krsA13 PHE 47 HZ -0.00 0.00 0.03 -0.04 7.32 7.30 2krsA13 ASN 48 H -0.78 0.21 0.15 -0.55 8.53 7.57 2krsA13 ASN 48 HA -0.31 0.06 0.34 -0.75 4.76 4.09 2krsA13 ASN 48 HB2 0.02 0.18 -0.12 -0.04 2.88 2.92 2krsA13 ASN 48 HB3 -0.07 0.03 0.23 -0.04 2.79 2.94 2krsA13 ASN 48 HD21 0.33 0.01 -0.00 -0.04 7.03 7.33 2krsA13 ASN 48 HD22 0.21 0.03 -0.03 -0.04 7.74 7.90 2krsA13 GLY 49 H -0.12 0.04 -0.32 -0.55 8.43 7.48 2krsA13 GLY 49 HA2 -0.04 -0.01 0.21 -0.51 4.01 3.67 2krsA13 GLY 49 HA3 -0.04 0.11 0.43 -0.51 4.01 3.99 2krsA13 LYS 50 H -0.00 0.38 -0.65 -0.55 8.42 7.59 2krsA13 LYS 50 HA 0.01 0.14 0.85 -0.75 4.32 4.57 2krsA13 LYS 50 HB2 0.07 0.15 0.06 -0.04 1.87 2.11 2krsA13 LYS 50 HB3 0.04 -0.02 -0.04 -0.04 1.79 1.73 2krsA13 LYS 50 HG2 0.02 -0.01 -0.05 -0.04 1.46 1.37 2krsA13 LYS 50 HG3 0.01 0.14 -0.22 -0.04 1.46 1.35 2krsA13 LYS 50 HD2 0.03 -0.02 0.00 -0.04 1.69 1.66 2krsA13 LYS 50 HD3 0.06 -0.03 -0.03 -0.04 1.68 1.65 2krsA13 LYS 50 HE2 0.04 -0.03 -0.07 -0.04 2.99 2.89 2krsA13 LYS 50 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.95 2krsA13 VAL 51 H 0.00 0.21 0.17 -0.55 8.24 8.07 2krsA13 VAL 51 HA -0.03 0.27 1.08 -0.75 4.13 4.70 2krsA13 VAL 51 HB -0.02 -0.02 0.12 -0.04 2.12 2.16 2krsA13 VAL 51 HG13 -0.12 0.02 -0.10 -0.04 0.97 0.72 2krsA13 VAL 51 HG23 -0.02 -0.01 -0.20 -0.04 0.95 0.67 2krsA13 GLY 52 H -0.11 0.52 0.29 -0.55 8.43 8.59 2krsA13 GLY 52 HA2 0.03 0.15 0.69 -0.51 4.01 4.37 2krsA13 GLY 52 HA3 0.03 0.03 0.34 -0.51 4.01 3.90 2krsA13 TYR 53 H 0.22 0.82 0.32 -0.55 8.29 9.10 2krsA13 TYR 53 HA 0.17 0.29 0.90 -0.75 4.56 5.16 2krsA13 TYR 53 HB2 0.02 0.09 -0.36 -0.04 3.06 2.77 2krsA13 TYR 53 HB3 0.31 -0.05 -0.20 -0.04 2.98 3.00 2krsA13 TYR 53 HD2 0.03 -0.02 -0.54 -0.04 7.15 6.58 2krsA13 TYR 53 HE2 -0.03 0.04 -0.13 -0.04 6.85 6.69 2krsA13 ALA 54 H 0.46 0.43 0.24 -0.55 8.40 8.98 2krsA13 ALA 54 HA 0.36 0.11 0.74 -0.75 4.34 4.79 2krsA13 ALA 54 HB3 0.13 0.01 -0.11 -0.04 1.41 1.39 2krsA13 SER 55 H -0.05 0.14 0.14 -0.55 8.46 8.15 2krsA13 SER 55 HA -1.14 0.13 0.52 -0.75 4.49 3.24 2krsA13 SER 55 HB2 -0.01 0.01 0.15 -0.04 3.95 4.05 2krsA13 SER 55 HB3 -0.29 -0.12 0.12 -0.04 3.93 3.61 2krsA13 LYS 56 H -0.40 0.19 0.21 -0.55 8.42 7.87 2krsA13 LYS 56 HA 0.20 0.15 0.55 -0.75 4.32 4.47 2krsA13 LYS 56 HB2 0.13 0.04 0.13 -0.04 1.87 2.13 2krsA13 LYS 56 HB3 -0.07 0.29 0.21 -0.04 1.79 2.18 2krsA13 LYS 56 HG2 -0.26 -0.13 0.16 -0.04 1.46 1.20 2krsA13 LYS 56 HG3 -0.11 0.01 -0.12 -0.04 1.46 1.20 2krsA13 LYS 56 HD2 -0.04 0.00 0.02 -0.04 1.69 1.63 2krsA13 LYS 56 HD3 -0.14 0.08 0.10 -0.04 1.68 1.67 2krsA13 LYS 56 HE2 -0.07 0.00 0.02 -0.04 2.99 2.90 2krsA13 LYS 56 HE3 -0.14 -0.02 0.04 -0.04 2.99 2.83 2krsA13 SER 57 H -0.17 -0.04 -0.18 -0.55 8.46 7.52 2krsA13 SER 57 HA -0.19 0.13 0.41 -0.75 4.49 4.08 2krsA13 SER 57 HB2 -0.33 -0.09 0.06 -0.04 3.95 3.56 2krsA13 SER 57 HB3 -0.53 0.06 0.00 -0.04 3.93 3.42 2krsA13 TYR 58 H 0.04 0.04 -0.27 -0.55 8.29 7.55 2krsA13 TYR 58 HA -0.04 0.26 0.71 -0.75 4.56 4.74 2krsA13 TYR 58 HB2 -0.04 -0.01 -0.02 -0.04 3.06 2.95 2krsA13 TYR 58 HB3 -0.03 -0.02 0.06 -0.04 2.98 2.94 2krsA13 TYR 58 HD2 -0.05 0.11 0.08 -0.04 7.15 7.25 2krsA13 TYR 58 HE2 -0.03 -0.03 0.02 -0.04 6.85 6.76 2krsA13 ILE 59 H 0.02 0.10 -0.53 -0.55 8.25 7.29 2krsA13 ILE 59 HA -0.01 0.25 0.88 -0.75 4.18 4.54 2krsA13 ILE 59 HB 0.11 0.11 0.06 -0.04 1.89 2.13 2krsA13 ILE 59 HG12 0.08 -0.04 -0.21 -0.04 1.49 1.28 2krsA13 ILE 59 HG13 -0.00 0.01 -0.22 -0.04 1.21 0.95 2krsA13 ILE 59 HG23 -0.25 -0.03 -0.27 -0.04 0.93 0.33 2krsA13 ILE 59 HD13 0.08 0.05 -0.40 -0.04 0.88 0.57 2krsA13 THR 60 H -0.07 0.43 0.21 -0.55 8.28 8.30 2krsA13 THR 60 HA -0.09 0.16 0.90 -0.75 4.39 4.61 2krsA13 THR 60 HB -0.05 -0.02 0.05 -0.04 4.32 4.26 2krsA13 THR 60 HG23 -0.05 0.00 -0.11 -0.04 1.22 1.02 2krsA13 ILE 61 H -0.13 0.15 0.10 -0.55 8.25 7.82 2krsA13 ILE 61 HA -0.16 0.10 0.53 -0.75 4.18 3.90 2krsA13 ILE 61 HB -0.07 -0.04 0.02 -0.04 1.89 1.76 2krsA13 ILE 61 HG12 -0.22 -0.01 0.02 -0.04 1.49 1.24 2krsA13 ILE 61 HG13 -0.13 0.03 -0.06 -0.04 1.21 1.01 2krsA13 ILE 61 HG23 -0.08 0.04 -0.20 -0.04 0.93 0.65 2krsA13 ILE 61 HD13 -0.70 -0.01 -0.25 -0.04 0.88 -0.12 2krsA13 VAL 62 H -0.07 0.49 0.28 -0.55 8.24 8.39 2krsA13 VAL 62 HA -0.04 0.03 0.73 -0.75 4.13 4.09 2krsA13 VAL 62 HB -0.03 0.07 0.24 -0.04 2.12 2.35 2krsA13 VAL 62 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 2krsA13 VAL 62 HG23 -0.04 0.03 -0.04 -0.04 0.95 0.86 2krsA13 ASN 63 H -0.02 0.12 0.13 -0.55 8.53 8.20 2krsA13 ASN 63 HA -0.02 -0.06 0.40 -0.75 4.76 4.33 2krsA13 ASN 63 HB2 -0.01 -0.03 -0.07 -0.04 2.88 2.72 2krsA13 ASN 63 HB3 -0.02 0.26 0.17 -0.04 2.79 3.17 2krsA13 ASN 63 HD21 -0.01 0.04 0.01 -0.04 7.03 7.03 2krsA13 ASN 63 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67 2krsA13 GLU 64 H -0.02 0.09 0.03 -0.55 8.60 8.16 2krsA13 GLU 64 HA -0.01 0.15 0.41 -0.75 4.29 4.08 2krsA13 GLU 64 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.06 2krsA13 GLU 64 HB3 -0.01 0.03 0.09 -0.04 1.99 2.06 2krsA13 GLU 64 HG2 -0.01 0.02 -0.09 -0.04 2.34 2.21 2krsA13 GLU 64 HG3 -0.02 -0.03 -0.12 -0.04 2.34 2.13 2krsA13 GLY 65 H -0.02 -0.15 -0.50 -0.55 8.43 7.22 2krsA13 GLY 65 HA2 -0.01 -0.05 0.28 -0.51 4.01 3.72 2krsA13 GLY 65 HA3 -0.01 0.24 0.56 -0.51 4.01 4.29 2krsA13 SER 66 H -0.03 0.11 0.12 -0.55 8.46 8.11 2krsA13 SER 66 HA -0.05 0.04 0.53 -0.75 4.49 4.26 2krsA13 SER 66 HB2 -0.06 0.07 0.14 -0.04 3.95 4.05 2krsA13 SER 66 HB3 -0.08 -0.10 0.06 -0.04 3.93 3.77 2krsA13 LEU 67 H -0.08 0.10 0.17 -0.55 8.37 8.01 2krsA13 LEU 67 HA -0.14 0.21 0.58 -0.75 4.35 4.25 2krsA13 LEU 67 HB2 -0.08 -0.05 0.08 -0.04 1.64 1.55 2krsA13 LEU 67 HB3 -0.12 -0.00 0.08 -0.04 1.64 1.57 2krsA13 LEU 67 HG -0.05 0.05 -0.02 -0.04 1.64 1.57 2krsA13 LEU 67 HD13 -0.04 0.00 -0.17 -0.04 0.93 0.68 2krsA13 LEU 67 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 2krsA13 GLU 68 H -0.14 -0.09 -0.22 -0.55 8.60 7.61 2krsA13 GLU 68 HA -0.18 0.03 0.44 -0.75 4.29 3.83 2krsA13 GLU 68 HB2 -0.09 -0.06 0.08 -0.04 2.09 1.97 2krsA13 GLU 68 HB3 -0.14 -0.01 0.01 -0.04 1.99 1.81 2krsA13 GLU 68 HG2 -0.06 -0.05 -0.04 -0.04 2.34 2.15 2krsA13 GLU 68 HG3 -0.08 0.29 -0.13 -0.04 2.34 2.37 2krsA13 HIS 69 H -0.11 0.07 0.17 -0.55 8.41 7.99 2krsA13 HIS 69 HA -0.05 0.10 0.55 -0.75 4.63 4.48 2krsA13 HIS 69 HB2 -0.03 -0.01 0.05 -0.04 3.26 3.23 2krsA13 HIS 69 HB3 -0.00 0.06 0.04 -0.04 3.20 3.25 2krsA13 HIS 69 HD2 -0.02 -0.05 0.05 -0.04 6.97 6.90 2krsA13 HIS 69 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66 2krsA13 HIS 70 H 0.25 0.11 0.14 -0.55 8.41 8.36 2krsA13 HIS 70 HA 0.07 0.00 0.51 -0.75 4.63 4.46 2krsA13 HIS 70 HB2 0.07 0.00 0.17 -0.04 3.26 3.46 2krsA13 HIS 70 HB3 0.07 -0.03 0.02 -0.04 3.20 3.21 2krsA13 HIS 70 HD2 0.03 -0.03 0.01 -0.04 6.97 6.94 2krsA13 HIS 70 HE1 0.01 0.03 0.01 -0.04 7.75 7.76 2krsA13 HIS 71 H 0.16 0.09 0.18 -0.55 8.41 8.28 2krsA13 HIS 71 HA 0.05 0.02 0.36 -0.75 4.63 4.31 2krsA13 HIS 71 HB2 0.06 0.03 -0.02 -0.04 3.26 3.29 2krsA13 HIS 71 HB3 0.06 0.17 -0.12 -0.04 3.20 3.26 2krsA13 HIS 71 HD2 0.02 0.09 0.09 -0.04 6.97 7.13 2krsA13 HIS 71 HE1 -1.03 0.04 -0.03 -0.04 7.75 6.70 2krsA13 HIS 72 H -1.77 0.08 0.11 -0.55 8.41 6.29 2krsA13 HIS 72 HA -0.19 0.18 0.50 -0.75 4.63 4.37 2krsA13 HIS 72 HB2 -0.31 -0.01 0.04 -0.04 3.26 2.94 2krsA13 HIS 72 HB3 -0.64 -0.06 -0.01 -0.04 3.20 2.44 2krsA13 HIS 72 HD2 -0.10 -0.08 -0.23 -0.04 6.97 6.52 2krsA13 HIS 72 HE1 -0.03 -0.01 0.02 -0.04 7.75 7.69 2krsA13 HIS 73 H -0.06 -0.06 -0.35 -0.55 8.41 7.39 2krsA13 HIS 73 HA 0.06 -0.07 0.31 -0.75 4.63 4.17 2krsA13 HIS 73 HB2 -0.05 0.08 -0.08 -0.04 3.26 3.17 2krsA13 HIS 73 HB3 -0.20 0.13 -0.07 -0.04 3.20 3.02 2krsA13 HIS 73 HD2 -0.08 -0.03 0.00 -0.04 6.97 6.81 2krsA13 HIS 73 HE1 0.02 -0.05 -0.03 -0.04 7.75 7.64 2krsA13 HIS 74 H -0.34 0.00 -0.05 -0.55 8.41 7.48 2krsA13 HIS 74 HA 0.05 0.09 0.08 -0.75 4.63 4.09 2krsA13 HIS 74 HB2 -0.10 0.01 0.04 -0.04 3.26 3.17 2krsA13 HIS 74 HB3 -0.02 0.04 0.05 -0.04 3.20 3.22 2krsA13 HIS 74 HD2 0.11 0.05 -0.03 -0.04 6.97 7.06 2krsA13 HIS 74 HE1 0.02 0.01 0.00 -0.04 7.75 7.74