============================================================================= 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 -2.658 -9.342 9.244 -99.200 -91.000 TRP 42 1.040 4.727 -3.994 6.777 -99.200 -91.000 TRP6 42 1.020 4.131 -5.271 4.837 -99.200 -91.000 TYR 43 0.840 5.177 4.623 3.727 -99.200 -91.000 PHE 47 1.000 -7.507 1.650 -5.103 -99.200 -91.000 TYR 53 0.840 -1.666 -1.956 7.890 -99.200 -91.000 TYR 58 0.840 7.302 -4.666 -4.391 -99.200 -91.000 HIS 69 0.900 9.581 22.789 -14.571 -99.200 -91.000 HIS 70 0.900 15.515 19.027 -15.459 -99.200 -91.000 HIS 71 0.900 16.881 24.670 -7.530 -99.200 -91.000 HIS 72 0.900 20.626 17.152 -7.390 -99.200 -91.000 HIS 73 0.900 23.423 19.933 -4.392 -99.200 -91.000 HIS 74 0.900 27.003 19.707 -10.182 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krsA12 MET 1 HA -0.01 -0.08 0.22 -0.75 4.52 3.89 2krsA12 MET 1 HB2 -0.00 0.00 0.06 -0.04 2.15 2.17 2krsA12 MET 1 HB3 -0.01 0.01 0.12 -0.04 2.03 2.11 2krsA12 MET 1 HG2 -0.03 -0.07 -0.27 -0.04 2.63 2.21 2krsA12 MET 1 HG3 -0.02 -0.00 -0.04 -0.04 2.56 2.46 2krsA12 MET 1 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.05 2krsA12 GLN 2 H -0.03 0.16 0.06 -0.55 8.47 8.12 2krsA12 GLN 2 HA -0.02 0.21 0.92 -0.75 4.36 4.70 2krsA12 GLN 2 HB2 -0.02 -0.04 0.10 -0.04 2.15 2.15 2krsA12 GLN 2 HB3 -0.02 0.02 -0.03 -0.04 2.02 1.95 2krsA12 GLN 2 HG2 -0.01 0.05 -0.10 -0.04 2.40 2.30 2krsA12 GLN 2 HG3 -0.01 0.02 -0.46 -0.04 2.39 1.89 2krsA12 GLN 2 HE21 -0.01 0.03 -0.07 -0.04 6.97 6.88 2krsA12 GLN 2 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.56 2krsA12 GLY 3 H -0.05 0.45 0.23 -0.55 8.43 8.52 2krsA12 GLY 3 HA2 -0.10 0.06 0.79 -0.51 4.01 4.26 2krsA12 GLY 3 HA3 -0.13 -0.00 0.25 -0.51 4.01 3.61 2krsA12 VAL 4 H -0.07 0.43 0.26 -0.55 8.24 8.30 2krsA12 VAL 4 HA -0.02 0.37 0.94 -0.75 4.13 4.67 2krsA12 VAL 4 HB -0.04 0.03 0.11 -0.04 2.12 2.18 2krsA12 VAL 4 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.69 2krsA12 VAL 4 HG23 -0.02 -0.00 -0.23 -0.04 0.95 0.65 2krsA12 VAL 5 H -0.01 0.55 0.22 -0.55 8.24 8.45 2krsA12 VAL 5 HA 0.00 0.15 0.74 -0.75 4.13 4.27 2krsA12 VAL 5 HB -0.01 -0.11 0.18 -0.04 2.12 2.14 2krsA12 VAL 5 HG13 0.03 0.01 -0.20 -0.04 0.97 0.77 2krsA12 VAL 5 HG23 -0.02 0.03 -0.10 -0.04 0.95 0.81 2krsA12 LYS 6 H 0.03 0.94 0.32 -0.55 8.42 9.16 2krsA12 LYS 6 HA 0.00 0.05 0.90 -0.75 4.32 4.52 2krsA12 LYS 6 HB2 -0.04 0.04 -0.02 -0.04 1.87 1.81 2krsA12 LYS 6 HB3 -0.04 -0.02 -0.04 -0.04 1.79 1.65 2krsA12 LYS 6 HG2 -0.02 -0.01 -0.47 -0.04 1.46 0.92 2krsA12 LYS 6 HG3 -0.03 -0.00 -0.12 -0.04 1.46 1.26 2krsA12 LYS 6 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 2krsA12 LYS 6 HD3 -0.02 0.00 -0.11 -0.04 1.68 1.51 2krsA12 LYS 6 HE2 -0.03 0.00 -0.07 -0.04 2.99 2.85 2krsA12 LYS 6 HE3 -0.04 -0.01 -0.06 -0.04 2.99 2.84 2krsA12 VAL 7 H 0.03 0.23 0.09 -0.55 8.24 8.04 2krsA12 VAL 7 HA 0.14 0.13 0.72 -0.75 4.13 4.37 2krsA12 VAL 7 HB 0.22 0.07 -0.27 -0.04 2.12 2.09 2krsA12 VAL 7 HG13 0.04 0.03 -0.30 -0.04 0.97 0.69 2krsA12 VAL 7 HG23 0.11 -0.05 -0.49 -0.04 0.95 0.48 2krsA12 ASN 8 H 0.08 0.14 0.07 -0.55 8.53 8.29 2krsA12 ASN 8 HA 0.01 0.10 0.43 -0.75 4.76 4.55 2krsA12 ASN 8 HB2 0.05 -0.06 0.10 -0.04 2.88 2.93 2krsA12 ASN 8 HB3 0.02 0.04 0.05 -0.04 2.79 2.85 2krsA12 ASN 8 HD21 -0.01 0.04 -0.04 -0.04 7.03 6.98 2krsA12 ASN 8 HD22 -0.03 0.04 -0.03 -0.04 7.74 7.67 2krsA12 SER 9 H 0.05 -0.01 -0.24 -0.55 8.46 7.72 2krsA12 SER 9 HA 0.02 0.23 0.80 -0.75 4.49 4.79 2krsA12 SER 9 HB2 0.02 -0.05 0.16 -0.04 3.95 4.04 2krsA12 SER 9 HB3 0.01 0.04 0.10 -0.04 3.93 4.04 2krsA12 ALA 10 H 0.02 0.13 0.14 -0.55 8.40 8.14 2krsA12 ALA 10 HA -0.01 0.30 0.92 -0.75 4.34 4.80 2krsA12 ALA 10 HB3 -0.01 0.01 0.00 -0.04 1.41 1.37 2krsA12 LEU 11 H -0.03 0.55 0.24 -0.55 8.37 8.58 2krsA12 LEU 11 HA -0.10 0.11 0.93 -0.75 4.35 4.53 2krsA12 LEU 11 HB2 0.00 -0.00 -0.15 -0.04 1.64 1.45 2krsA12 LEU 11 HB3 -0.05 -0.01 0.02 -0.04 1.64 1.56 2krsA12 LEU 11 HG -0.10 0.16 -0.24 -0.04 1.64 1.41 2krsA12 LEU 11 HD13 -0.52 -0.04 0.06 -0.04 0.93 0.38 2krsA12 LEU 11 HD23 0.02 -0.00 -0.12 -0.04 0.89 0.75 2krsA12 ASN 12 H -0.11 0.13 0.16 -0.55 8.53 8.17 2krsA12 ASN 12 HA -0.03 0.18 0.80 -0.75 4.76 4.95 2krsA12 ASN 12 HB2 -0.04 -0.06 0.13 -0.04 2.88 2.87 2krsA12 ASN 12 HB3 -0.01 0.09 0.04 -0.04 2.79 2.87 2krsA12 ASN 12 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 2krsA12 ASN 12 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.68 2krsA12 MET 13 H -0.01 0.65 0.36 -0.55 8.47 8.92 2krsA12 MET 13 HA 0.05 0.17 0.87 -0.75 4.52 4.86 2krsA12 MET 13 HB2 -0.05 -0.02 -0.18 -0.04 2.15 1.86 2krsA12 MET 13 HB3 -0.00 -0.08 -0.12 -0.04 2.03 1.78 2krsA12 MET 13 HG2 0.04 0.06 -0.03 -0.04 2.63 2.67 2krsA12 MET 13 HG3 0.04 0.13 0.03 -0.04 2.56 2.73 2krsA12 MET 13 HE3 0.05 -0.01 -0.24 -0.04 2.10 1.86 2krsA12 ARG 14 H 0.09 0.53 0.30 -0.55 8.46 8.83 2krsA12 ARG 14 HA 0.03 0.27 0.96 -0.75 4.34 4.85 2krsA12 ARG 14 HB2 -0.03 -0.05 0.00 -0.04 1.90 1.78 2krsA12 ARG 14 HB3 -0.06 0.02 0.11 -0.04 1.80 1.82 2krsA12 ARG 14 HG2 0.04 0.23 -0.18 -0.04 1.67 1.71 2krsA12 ARG 14 HG3 0.08 -0.06 -0.40 -0.04 1.67 1.24 2krsA12 ARG 14 HD2 -0.12 -0.08 -0.15 -0.04 3.22 2.83 2krsA12 ARG 14 HD3 -0.04 0.22 -0.18 -0.04 3.22 3.18 2krsA12 SER 15 H 0.02 0.34 0.14 -0.55 8.46 8.42 2krsA12 SER 15 HA 0.06 0.10 0.63 -0.75 4.49 4.52 2krsA12 SER 15 HB2 0.03 0.02 0.16 -0.04 3.95 4.13 2krsA12 SER 15 HB3 0.05 0.01 0.10 -0.04 3.93 4.04 2krsA12 GLY 16 H -0.44 0.13 -0.19 -0.55 8.43 7.39 2krsA12 GLY 16 HA2 -1.33 0.15 0.45 -0.51 4.01 2.78 2krsA12 GLY 16 HA3 -2.06 0.05 0.20 -0.51 4.01 1.69 2krsA12 PRO 17 HA -2.08 0.01 0.35 -0.51 4.44 2.20 2krsA12 PRO 17 HB2 -0.68 0.03 0.14 -0.04 2.28 1.73 2krsA12 PRO 17 HB3 -0.95 0.05 0.07 -0.04 2.02 1.15 2krsA12 PRO 17 HG2 -0.46 0.03 0.10 -0.04 2.03 1.65 2krsA12 PRO 17 HG3 -0.50 0.04 0.03 -0.04 2.03 1.56 2krsA12 PRO 17 HD2 -1.00 0.14 0.13 -0.04 3.68 2.90 2krsA12 PRO 17 HD3 -2.06 0.15 0.07 -0.04 3.65 1.77 2krsA12 GLY 18 H -1.00 0.32 0.26 -0.55 8.43 7.46 2krsA12 GLY 18 HA2 -0.11 -0.00 0.37 -0.51 4.01 3.76 2krsA12 GLY 18 HA3 -0.04 0.15 0.50 -0.51 4.01 4.11 2krsA12 SER 19 H 0.05 0.22 0.15 -0.55 8.46 8.32 2krsA12 SER 19 HA 0.05 0.14 0.43 -0.75 4.49 4.35 2krsA12 SER 19 HB2 0.10 0.01 0.13 -0.04 3.95 4.15 2krsA12 SER 19 HB3 0.04 0.03 0.06 -0.04 3.93 4.02 2krsA12 ASN 20 H -0.02 0.02 -0.55 -0.55 8.53 7.44 2krsA12 ASN 20 HA -0.07 0.13 0.45 -0.75 4.76 4.52 2krsA12 ASN 20 HB2 -0.19 0.01 -0.05 -0.04 2.88 2.61 2krsA12 ASN 20 HB3 -0.20 0.06 0.07 -0.04 2.79 2.68 2krsA12 ASN 20 HD21 -0.08 0.04 -0.01 -0.04 7.03 6.93 2krsA12 ASN 20 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.66 2krsA12 TYR 21 H 0.07 0.34 -0.55 -0.55 8.29 7.60 2krsA12 TYR 21 HA -0.07 0.13 0.59 -0.75 4.56 4.45 2krsA12 TYR 21 HB2 -0.16 0.25 0.14 -0.04 3.06 3.25 2krsA12 TYR 21 HB3 -0.09 -0.17 0.12 -0.04 2.98 2.81 2krsA12 TYR 21 HD2 -0.17 0.06 -0.17 -0.04 7.15 6.83 2krsA12 TYR 21 HE2 -0.17 0.05 -0.21 -0.04 6.85 6.49 2krsA12 GLY 22 H 0.02 0.19 -0.38 -0.55 8.43 7.71 2krsA12 GLY 22 HA2 0.01 0.03 0.32 -0.51 4.01 3.87 2krsA12 GLY 22 HA3 0.02 0.10 0.34 -0.51 4.01 3.96 2krsA12 VAL 23 H 0.02 0.12 0.17 -0.55 8.24 8.00 2krsA12 VAL 23 HA 0.03 0.38 1.02 -0.75 4.13 4.79 2krsA12 VAL 23 HB 0.01 -0.05 0.06 -0.04 2.12 2.10 2krsA12 VAL 23 HG13 0.01 -0.01 0.10 -0.04 0.97 1.03 2krsA12 VAL 23 HG23 0.00 0.01 0.09 -0.04 0.95 1.00 2krsA12 ILE 24 H 0.03 0.41 0.22 -0.55 8.25 8.36 2krsA12 ILE 24 HA 0.02 0.17 0.77 -0.75 4.18 4.39 2krsA12 ILE 24 HB 0.03 0.01 0.07 -0.04 1.89 1.96 2krsA12 ILE 24 HG12 0.04 -0.02 -0.19 -0.04 1.49 1.27 2krsA12 ILE 24 HG13 0.03 0.01 -0.32 -0.04 1.21 0.89 2krsA12 ILE 24 HG23 0.04 0.02 -0.09 -0.04 0.93 0.86 2krsA12 ILE 24 HD13 0.04 0.01 -0.21 -0.04 0.88 0.68 2krsA12 GLY 25 H 0.01 0.19 0.08 -0.55 8.43 8.17 2krsA12 GLY 25 HA2 0.01 0.08 0.31 -0.51 4.01 3.90 2krsA12 GLY 25 HA3 0.01 0.11 0.38 -0.51 4.01 4.01 2krsA12 THR 26 H -0.04 0.24 0.18 -0.55 8.28 8.12 2krsA12 THR 26 HA -0.06 0.22 1.00 -0.75 4.39 4.81 2krsA12 THR 26 HB -0.04 0.01 0.00 -0.04 4.32 4.25 2krsA12 THR 26 HG23 -0.02 0.00 -0.25 -0.04 1.22 0.92 2krsA12 LEU 27 H -0.09 0.68 0.35 -0.55 8.37 8.76 2krsA12 LEU 27 HA -0.27 0.14 0.88 -0.75 4.35 4.35 2krsA12 LEU 27 HB2 -0.10 -0.03 -0.01 -0.04 1.64 1.45 2krsA12 LEU 27 HB3 -0.19 0.05 0.02 -0.04 1.64 1.47 2krsA12 LEU 27 HG -0.17 -0.06 -0.39 -0.04 1.64 0.98 2krsA12 LEU 27 HD13 -0.11 -0.00 -0.20 -0.04 0.93 0.59 2krsA12 LEU 27 HD23 -0.64 0.06 -0.18 -0.04 0.89 0.09 2krsA12 ARG 28 H -0.11 0.12 0.14 -0.55 8.46 8.06 2krsA12 ARG 28 HA -0.02 0.15 0.78 -0.75 4.34 4.50 2krsA12 ARG 28 HB2 -0.00 -0.01 0.08 -0.04 1.90 1.93 2krsA12 ARG 28 HB3 0.00 0.09 0.09 -0.04 1.80 1.94 2krsA12 ARG 28 HG2 0.01 0.02 0.00 -0.04 1.67 1.67 2krsA12 ARG 28 HG3 -0.00 0.02 -0.01 -0.04 1.67 1.64 2krsA12 ARG 28 HD2 -0.05 -0.17 -0.48 -0.04 3.22 2.48 2krsA12 ARG 28 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 2krsA12 ASN 29 H 0.00 0.15 0.16 -0.55 8.53 8.29 2krsA12 ASN 29 HA 0.01 0.01 0.43 -0.75 4.76 4.46 2krsA12 ASN 29 HB2 0.01 -0.01 0.12 -0.04 2.88 2.96 2krsA12 ASN 29 HB3 0.01 0.17 0.12 -0.04 2.79 3.05 2krsA12 ASN 29 HD21 0.01 0.09 0.04 -0.04 7.03 7.13 2krsA12 ASN 29 HD22 0.01 -0.04 0.02 -0.04 7.74 7.68 2krsA12 ASN 30 H 0.00 0.37 0.31 -0.55 8.53 8.66 2krsA12 ASN 30 HA -0.00 0.05 0.35 -0.75 4.76 4.40 2krsA12 ASN 30 HB2 0.00 -0.05 -0.08 -0.04 2.88 2.71 2krsA12 ASN 30 HB3 0.01 0.18 0.07 -0.04 2.79 3.00 2krsA12 ASN 30 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 2krsA12 ASN 30 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71 2krsA12 ASP 31 H -0.00 0.13 -0.12 -0.55 8.40 7.87 2krsA12 ASP 31 HA 0.03 0.10 0.60 -0.75 4.63 4.60 2krsA12 ASP 31 HB2 -0.03 -0.01 0.11 -0.04 2.71 2.74 2krsA12 ASP 31 HB3 0.01 -0.02 -0.08 -0.04 2.70 2.57 2krsA12 LYS 32 H 0.05 0.16 0.20 -0.55 8.42 8.27 2krsA12 LYS 32 HA 0.01 0.42 1.01 -0.75 4.32 5.00 2krsA12 LYS 32 HB2 0.02 -0.05 0.18 -0.04 1.87 1.98 2krsA12 LYS 32 HB3 0.01 0.01 -0.01 -0.04 1.79 1.75 2krsA12 LYS 32 HG2 -0.01 0.08 -0.14 -0.04 1.46 1.35 2krsA12 LYS 32 HG3 0.01 0.05 -0.18 -0.04 1.46 1.29 2krsA12 LYS 32 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.59 2krsA12 LYS 32 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 2krsA12 LYS 32 HE2 0.01 0.06 0.02 -0.04 2.99 3.04 2krsA12 LYS 32 HE3 0.01 -0.03 0.03 -0.04 2.99 2.95 2krsA12 VAL 33 H 0.01 0.49 0.25 -0.55 8.24 8.44 2krsA12 VAL 33 HA 0.06 0.17 0.86 -0.75 4.13 4.47 2krsA12 VAL 33 HB 0.09 0.02 0.03 -0.04 2.12 2.22 2krsA12 VAL 33 HG13 0.19 0.01 -0.31 -0.04 0.97 0.81 2krsA12 VAL 33 HG23 0.01 0.01 -0.24 -0.04 0.95 0.68 2krsA12 GLU 34 H 0.03 0.19 0.23 -0.55 8.60 8.50 2krsA12 GLU 34 HA -0.01 0.25 0.75 -0.75 4.29 4.53 2krsA12 GLU 34 HB2 -0.00 0.02 0.12 -0.04 2.09 2.19 2krsA12 GLU 34 HB3 0.00 -0.09 0.17 -0.04 1.99 2.03 2krsA12 GLU 34 HG2 -0.00 -0.00 -0.34 -0.04 2.34 1.95 2krsA12 GLU 34 HG3 -0.00 0.18 0.07 -0.04 2.34 2.54 2krsA12 ILE 35 H -0.02 0.28 0.15 -0.55 8.25 8.11 2krsA12 ILE 35 HA 0.01 0.30 0.87 -0.75 4.18 4.61 2krsA12 ILE 35 HB -0.03 0.01 0.04 -0.04 1.89 1.87 2krsA12 ILE 35 HG12 -0.12 0.02 -0.22 -0.04 1.49 1.13 2krsA12 ILE 35 HG13 -0.08 0.01 -0.22 -0.04 1.21 0.88 2krsA12 ILE 35 HG23 0.10 0.00 -0.24 -0.04 0.93 0.76 2krsA12 ILE 35 HD13 -0.34 -0.01 -0.15 -0.04 0.88 0.34 2krsA12 ILE 36 H 0.02 0.50 0.24 -0.55 8.25 8.47 2krsA12 ILE 36 HA 0.02 0.13 0.60 -0.75 4.18 4.17 2krsA12 ILE 36 HB -0.01 -0.03 0.10 -0.04 1.89 1.92 2krsA12 ILE 36 HG12 -0.00 0.01 -0.10 -0.04 1.49 1.36 2krsA12 ILE 36 HG13 -0.01 0.04 -0.13 -0.04 1.21 1.07 2krsA12 ILE 36 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 2krsA12 ILE 36 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.69 2krsA12 LYS 37 H 0.07 0.20 0.20 -0.55 8.42 8.33 2krsA12 LYS 37 HA 0.09 0.10 0.37 -0.75 4.32 4.12 2krsA12 LYS 37 HB2 0.04 -0.01 0.06 -0.04 1.87 1.92 2krsA12 LYS 37 HB3 0.04 0.25 -0.05 -0.04 1.79 1.99 2krsA12 LYS 37 HG2 0.02 -0.10 -0.23 -0.04 1.46 1.12 2krsA12 LYS 37 HG3 0.05 -0.03 -0.34 -0.04 1.46 1.10 2krsA12 LYS 37 HD2 0.04 0.01 -0.12 -0.04 1.69 1.58 2krsA12 LYS 37 HD3 0.02 0.05 -0.12 -0.04 1.68 1.59 2krsA12 LYS 37 HE2 0.02 -0.01 -0.10 -0.04 2.99 2.86 2krsA12 LYS 37 HE3 0.05 -0.03 -0.12 -0.04 2.99 2.85 2krsA12 GLU 38 H 0.04 0.20 0.12 -0.55 8.60 8.42 2krsA12 GLU 38 HA -0.08 0.29 1.01 -0.75 4.29 4.76 2krsA12 GLU 38 HB2 -0.39 -0.00 -0.06 -0.04 2.09 1.60 2krsA12 GLU 38 HB3 -0.12 -0.02 0.10 -0.04 1.99 1.91 2krsA12 GLU 38 HG2 -0.19 -0.21 -0.39 -0.04 2.34 1.50 2krsA12 GLU 38 HG3 -0.64 0.17 -0.47 -0.04 2.34 1.36 2krsA12 VAL 39 H 0.10 0.73 0.25 -0.55 8.24 8.77 2krsA12 VAL 39 HA 0.06 0.14 0.93 -0.75 4.13 4.50 2krsA12 VAL 39 HB 0.23 0.02 0.05 -0.04 2.12 2.38 2krsA12 VAL 39 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.89 2krsA12 VAL 39 HG23 0.09 0.02 -0.22 -0.04 0.95 0.80 2krsA12 ASP 40 H 0.06 0.23 0.15 -0.55 8.40 8.29 2krsA12 ASP 40 HA 0.08 0.07 0.34 -0.75 4.63 4.37 2krsA12 ASP 40 HB2 0.19 0.14 -0.18 -0.04 2.71 2.82 2krsA12 ASP 40 HB3 0.22 0.02 0.24 -0.04 2.70 3.13 2krsA12 GLY 41 H 0.02 0.06 -0.58 -0.55 8.43 7.39 2krsA12 GLY 41 HA2 -0.13 0.01 0.21 -0.51 4.01 3.59 2krsA12 GLY 41 HA3 -0.11 0.13 0.56 -0.51 4.01 4.08 2krsA12 TRP 42 H 0.32 0.54 -0.51 -0.55 7.97 7.76 2krsA12 TRP 42 HA 0.01 0.09 0.69 -0.75 4.62 4.66 2krsA12 TRP 42 HB2 0.10 0.18 0.11 -0.04 3.23 3.58 2krsA12 TRP 42 HB3 0.21 -0.04 -0.00 -0.04 3.23 3.36 2krsA12 TRP 42 HD1 -0.03 0.19 -0.05 -0.04 7.22 7.29 2krsA12 TRP 42 HE1 -0.01 0.03 -0.04 -0.04 10.20 10.14 2krsA12 TRP 42 HE3 0.10 0.06 -0.29 -0.04 7.59 7.42 2krsA12 TRP 42 HZ2 0.01 -0.00 -0.06 -0.04 7.44 7.35 2krsA12 TRP 42 HZ3 0.03 0.00 -0.27 -0.04 7.13 6.85 2krsA12 TRP 42 HH2 0.01 0.00 -0.09 -0.04 7.19 7.07 2krsA12 TYR 43 H 0.33 0.38 0.23 -0.55 8.29 8.68 2krsA12 TYR 43 HA 0.09 0.14 0.87 -0.75 4.56 4.92 2krsA12 TYR 43 HB2 0.06 0.03 -0.01 -0.04 3.06 3.10 2krsA12 TYR 43 HB3 0.04 0.03 -0.22 -0.04 2.98 2.79 2krsA12 TYR 43 HD2 0.01 0.02 -0.13 -0.04 7.15 7.00 2krsA12 TYR 43 HE2 0.00 0.03 -0.11 -0.04 6.85 6.72 2krsA12 GLU 44 H 0.16 0.47 0.30 -0.55 8.60 8.99 2krsA12 GLU 44 HA -0.28 0.36 0.93 -0.75 4.29 4.55 2krsA12 GLU 44 HB2 -0.04 -0.12 0.29 -0.04 2.09 2.18 2krsA12 GLU 44 HB3 -0.20 0.04 0.05 -0.04 1.99 1.84 2krsA12 GLU 44 HG2 -1.04 0.08 -0.08 -0.04 2.34 1.26 2krsA12 GLU 44 HG3 -0.06 -0.05 -0.07 -0.04 2.34 2.12 2krsA12 ILE 45 H -0.08 0.45 0.24 -0.55 8.25 8.30 2krsA12 ILE 45 HA 0.00 0.40 0.97 -0.75 4.18 4.80 2krsA12 ILE 45 HB 0.04 -0.01 -0.14 -0.04 1.89 1.74 2krsA12 ILE 45 HG12 0.02 0.04 -0.21 -0.04 1.49 1.31 2krsA12 ILE 45 HG13 0.03 -0.04 -0.30 -0.04 1.21 0.86 2krsA12 ILE 45 HG23 0.02 0.01 -0.46 -0.04 0.93 0.46 2krsA12 ILE 45 HD13 0.01 -0.00 -0.27 -0.04 0.88 0.58 2krsA12 ARG 46 H 0.03 0.34 0.21 -0.55 8.46 8.49 2krsA12 ARG 46 HA 0.03 0.32 0.98 -0.75 4.34 4.92 2krsA12 ARG 46 HB2 -0.00 0.02 -0.06 -0.04 1.90 1.82 2krsA12 ARG 46 HB3 0.01 -0.06 0.17 -0.04 1.80 1.88 2krsA12 ARG 46 HG2 -0.01 -0.13 -0.31 -0.04 1.67 1.17 2krsA12 ARG 46 HG3 -0.00 0.07 -0.30 -0.04 1.67 1.39 2krsA12 ARG 46 HD2 -0.02 -0.02 -0.06 -0.04 3.22 3.09 2krsA12 ARG 46 HD3 -0.02 -0.01 -0.12 -0.04 3.22 3.04 2krsA12 PHE 47 H 0.12 1.05 0.31 -0.55 8.34 9.26 2krsA12 PHE 47 HA -0.01 0.09 0.86 -0.75 4.62 4.81 2krsA12 PHE 47 HB2 -0.00 -0.00 -0.26 -0.04 3.15 2.84 2krsA12 PHE 47 HB3 -0.00 0.03 -0.03 -0.04 3.06 3.02 2krsA12 PHE 47 HD2 -0.00 0.04 -0.12 -0.04 7.28 7.15 2krsA12 PHE 47 HE2 0.00 0.02 0.01 -0.04 7.38 7.37 2krsA12 PHE 47 HZ 0.00 -0.00 0.03 -0.04 7.32 7.31 2krsA12 ASN 48 H -0.72 0.20 0.15 -0.55 8.53 7.61 2krsA12 ASN 48 HA -0.28 0.05 0.34 -0.75 4.76 4.13 2krsA12 ASN 48 HB2 -0.08 -0.03 -0.11 -0.04 2.88 2.62 2krsA12 ASN 48 HB3 0.06 0.18 0.14 -0.04 2.79 3.13 2krsA12 ASN 48 HD21 0.05 0.03 0.06 -0.04 7.03 7.13 2krsA12 ASN 48 HD22 0.01 -0.01 0.05 -0.04 7.74 7.76 2krsA12 GLY 49 H -0.11 0.05 -0.30 -0.55 8.43 7.52 2krsA12 GLY 49 HA2 -0.04 -0.01 0.21 -0.51 4.01 3.67 2krsA12 GLY 49 HA3 -0.04 0.10 0.41 -0.51 4.01 3.98 2krsA12 LYS 50 H 0.01 0.33 -0.76 -0.55 8.42 7.45 2krsA12 LYS 50 HA 0.01 0.14 0.86 -0.75 4.32 4.58 2krsA12 LYS 50 HB2 0.04 0.04 -0.06 -0.04 1.87 1.84 2krsA12 LYS 50 HB3 0.08 0.10 0.03 -0.04 1.79 1.96 2krsA12 LYS 50 HG2 0.04 0.05 -0.21 -0.04 1.46 1.29 2krsA12 LYS 50 HG3 0.03 -0.02 0.07 -0.04 1.46 1.50 2krsA12 LYS 50 HD2 0.04 0.00 -0.03 -0.04 1.69 1.66 2krsA12 LYS 50 HD3 0.06 -0.03 -0.11 -0.04 1.68 1.56 2krsA12 LYS 50 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.92 2krsA12 LYS 50 HE3 0.04 0.04 -0.07 -0.04 2.99 2.95 2krsA12 VAL 51 H 0.01 0.20 0.16 -0.55 8.24 8.06 2krsA12 VAL 51 HA -0.01 0.32 1.09 -0.75 4.13 4.77 2krsA12 VAL 51 HB -0.02 -0.02 0.12 -0.04 2.12 2.15 2krsA12 VAL 51 HG13 -0.11 0.01 -0.12 -0.04 0.97 0.71 2krsA12 VAL 51 HG23 -0.02 -0.01 -0.19 -0.04 0.95 0.69 2krsA12 GLY 52 H -0.07 0.49 0.29 -0.55 8.43 8.60 2krsA12 GLY 52 HA2 -0.02 0.18 0.72 -0.51 4.01 4.39 2krsA12 GLY 52 HA3 0.02 0.03 0.32 -0.51 4.01 3.86 2krsA12 TYR 53 H 0.17 0.77 0.32 -0.55 8.29 9.00 2krsA12 TYR 53 HA 0.12 0.34 0.93 -0.75 4.56 5.19 2krsA12 TYR 53 HB2 -0.17 -0.02 -0.25 -0.04 3.06 2.58 2krsA12 TYR 53 HB3 0.12 -0.06 -0.12 -0.04 2.98 2.88 2krsA12 TYR 53 HD2 -0.05 -0.02 -0.41 -0.04 7.15 6.62 2krsA12 TYR 53 HE2 -0.09 0.07 -0.11 -0.04 6.85 6.68 2krsA12 ALA 54 H 0.45 0.36 0.25 -0.55 8.40 8.92 2krsA12 ALA 54 HA 0.29 0.12 0.76 -0.75 4.34 4.76 2krsA12 ALA 54 HB3 0.13 0.04 -0.12 -0.04 1.41 1.42 2krsA12 SER 55 H 0.11 0.20 0.11 -0.55 8.46 8.33 2krsA12 SER 55 HA -0.67 0.05 0.51 -0.75 4.49 3.62 2krsA12 SER 55 HB2 -0.12 0.07 0.11 -0.04 3.95 3.96 2krsA12 SER 55 HB3 -0.04 0.03 0.11 -0.04 3.93 3.99 2krsA12 LYS 56 H -0.42 0.17 0.24 -0.55 8.42 7.86 2krsA12 LYS 56 HA 0.15 0.13 0.47 -0.75 4.32 4.32 2krsA12 LYS 56 HB2 -0.20 0.35 0.26 -0.04 1.87 2.24 2krsA12 LYS 56 HB3 -0.17 -0.11 0.17 -0.04 1.79 1.64 2krsA12 LYS 56 HG2 0.02 0.01 -0.16 -0.04 1.46 1.28 2krsA12 LYS 56 HG3 0.19 0.01 0.07 -0.04 1.46 1.69 2krsA12 LYS 56 HD2 -0.15 0.10 0.07 -0.04 1.69 1.66 2krsA12 LYS 56 HD3 -0.09 -0.05 0.02 -0.04 1.68 1.52 2krsA12 LYS 56 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2krsA12 LYS 56 HE3 0.09 -0.01 -0.01 -0.04 2.99 3.03 2krsA12 SER 57 H -0.07 0.05 -0.01 -0.55 8.46 7.89 2krsA12 SER 57 HA -0.08 0.12 0.38 -0.75 4.49 4.16 2krsA12 SER 57 HB2 -0.06 -0.01 0.12 -0.04 3.95 3.95 2krsA12 SER 57 HB3 0.03 -0.04 0.01 -0.04 3.93 3.88 2krsA12 TYR 58 H 0.21 0.05 -0.90 -0.55 8.29 7.10 2krsA12 TYR 58 HA -0.03 0.31 0.82 -0.75 4.56 4.91 2krsA12 TYR 58 HB2 -0.02 0.02 -0.00 -0.04 3.06 3.02 2krsA12 TYR 58 HB3 -0.02 -0.04 0.07 -0.04 2.98 2.95 2krsA12 TYR 58 HD2 -0.04 -0.08 -0.05 -0.04 7.15 6.95 2krsA12 TYR 58 HE2 -0.02 -0.05 -0.00 -0.04 6.85 6.73 2krsA12 ILE 59 H 0.05 0.66 -0.20 -0.55 8.25 8.21 2krsA12 ILE 59 HA -0.00 0.11 0.97 -0.75 4.18 4.50 2krsA12 ILE 59 HB 0.09 -0.01 0.05 -0.04 1.89 1.98 2krsA12 ILE 59 HG12 0.01 -0.01 -0.18 -0.04 1.49 1.27 2krsA12 ILE 59 HG13 0.09 -0.02 -0.59 -0.04 1.21 0.64 2krsA12 ILE 59 HG23 -0.21 -0.01 -0.28 -0.04 0.93 0.39 2krsA12 ILE 59 HD13 0.08 -0.02 -0.29 -0.04 0.88 0.60 2krsA12 THR 60 H -0.05 0.58 0.24 -0.55 8.28 8.51 2krsA12 THR 60 HA -0.03 0.13 0.91 -0.75 4.39 4.65 2krsA12 THR 60 HB -0.04 -0.00 0.05 -0.04 4.32 4.29 2krsA12 THR 60 HG23 -0.03 -0.00 -0.11 -0.04 1.22 1.03 2krsA12 ILE 61 H -0.04 0.16 0.11 -0.55 8.25 7.93 2krsA12 ILE 61 HA -0.11 0.02 0.63 -0.75 4.18 3.98 2krsA12 ILE 61 HB -0.01 -0.00 0.05 -0.04 1.89 1.88 2krsA12 ILE 61 HG12 -0.02 0.00 0.01 -0.04 1.49 1.44 2krsA12 ILE 61 HG13 0.03 0.01 -0.04 -0.04 1.21 1.17 2krsA12 ILE 61 HG23 -0.04 0.05 -0.09 -0.04 0.93 0.81 2krsA12 ILE 61 HD13 -0.51 -0.01 -0.23 -0.04 0.88 0.09 2krsA12 VAL 62 H -0.05 0.19 0.23 -0.55 8.24 8.05 2krsA12 VAL 62 HA -0.03 0.02 0.46 -0.75 4.13 3.83 2krsA12 VAL 62 HB -0.03 0.03 0.15 -0.04 2.12 2.23 2krsA12 VAL 62 HG13 -0.03 0.01 -0.08 -0.04 0.97 0.83 2krsA12 VAL 62 HG23 -0.04 -0.01 0.06 -0.04 0.95 0.92 2krsA12 ASN 63 H -0.02 0.10 0.16 -0.55 8.53 8.22 2krsA12 ASN 63 HA -0.01 -0.01 0.38 -0.75 4.76 4.37 2krsA12 ASN 63 HB2 -0.01 -0.02 0.13 -0.04 2.88 2.93 2krsA12 ASN 63 HB3 -0.00 0.12 -0.08 -0.04 2.79 2.78 2krsA12 ASN 63 HD21 -0.01 0.06 0.02 -0.04 7.03 7.07 2krsA12 ASN 63 HD22 -0.01 -0.04 0.02 -0.04 7.74 7.68 2krsA12 GLU 64 H -0.00 0.08 0.19 -0.55 8.60 8.32 2krsA12 GLU 64 HA -0.01 0.04 0.62 -0.75 4.29 4.18 2krsA12 GLU 64 HB2 -0.00 -0.03 0.18 -0.04 2.09 2.20 2krsA12 GLU 64 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.94 2krsA12 GLU 64 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.31 2krsA12 GLU 64 HG3 -0.01 0.15 0.07 -0.04 2.34 2.51 2krsA12 GLY 65 H -0.02 0.11 0.18 -0.55 8.43 8.16 2krsA12 GLY 65 HA2 -0.02 -0.03 0.36 -0.51 4.01 3.80 2krsA12 GLY 65 HA3 -0.01 0.11 0.47 -0.51 4.01 4.07 2krsA12 SER 66 H -0.02 0.10 0.12 -0.55 8.46 8.10 2krsA12 SER 66 HA -0.03 -0.02 0.25 -0.75 4.49 3.94 2krsA12 SER 66 HB2 0.02 0.16 -0.15 -0.04 3.95 3.94 2krsA12 SER 66 HB3 0.04 0.02 0.13 -0.04 3.93 4.08 2krsA12 LEU 67 H -0.04 -0.24 -1.03 -0.55 8.37 6.52 2krsA12 LEU 67 HA -0.03 0.16 0.45 -0.75 4.35 4.18 2krsA12 LEU 67 HB2 -0.04 0.12 0.03 -0.04 1.64 1.71 2krsA12 LEU 67 HB3 -0.07 -0.26 0.12 -0.04 1.64 1.39 2krsA12 LEU 67 HG -0.11 0.09 -0.16 -0.04 1.64 1.42 2krsA12 LEU 67 HD13 -0.05 0.03 -0.01 -0.04 0.93 0.85 2krsA12 LEU 67 HD23 -0.06 -0.02 -0.00 -0.04 0.89 0.76 2krsA12 GLU 68 H -0.10 -0.05 -0.00 -0.55 8.60 7.90 2krsA12 GLU 68 HA -0.22 -0.04 0.26 -0.75 4.29 3.54 2krsA12 GLU 68 HB2 -0.08 0.26 -0.46 -0.04 2.09 1.77 2krsA12 GLU 68 HB3 -0.06 -0.14 0.10 -0.04 1.99 1.85 2krsA12 GLU 68 HG2 -0.12 0.02 -0.06 -0.04 2.34 2.14 2krsA12 GLU 68 HG3 -0.10 -0.02 0.01 -0.04 2.34 2.19 2krsA12 HIS 69 H -0.01 0.04 0.09 -0.55 8.41 7.99 2krsA12 HIS 69 HA 0.02 0.10 0.63 -0.75 4.63 4.62 2krsA12 HIS 69 HB2 0.10 -0.02 0.13 -0.04 3.26 3.42 2krsA12 HIS 69 HB3 0.19 0.00 0.01 -0.04 3.20 3.36 2krsA12 HIS 69 HD2 0.03 -0.01 0.02 -0.04 6.97 6.97 2krsA12 HIS 69 HE1 0.01 0.02 -0.04 -0.04 7.75 7.69 2krsA12 HIS 70 H -0.09 0.12 0.11 -0.55 8.41 8.00 2krsA12 HIS 70 HA 0.07 0.03 0.32 -0.75 4.63 4.30 2krsA12 HIS 70 HB2 0.11 -0.02 -0.16 -0.04 3.26 3.15 2krsA12 HIS 70 HB3 0.09 -0.01 0.04 -0.04 3.20 3.28 2krsA12 HIS 70 HD2 0.04 0.01 0.00 -0.04 6.97 6.98 2krsA12 HIS 70 HE1 0.03 0.00 -0.00 -0.04 7.75 7.74 2krsA12 HIS 71 H 0.29 0.01 0.26 -0.55 8.41 8.43 2krsA12 HIS 71 HA 0.08 -0.08 0.34 -0.75 4.63 4.22 2krsA12 HIS 71 HB2 0.07 0.01 -0.02 -0.04 3.26 3.28 2krsA12 HIS 71 HB3 0.04 0.24 -0.16 -0.04 3.20 3.28 2krsA12 HIS 71 HD2 -0.02 0.09 -0.01 -0.04 6.97 6.99 2krsA12 HIS 71 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.64 2krsA12 HIS 72 H 0.02 0.08 -0.17 -0.55 8.41 7.80 2krsA12 HIS 72 HA -0.19 0.17 0.73 -0.75 4.63 4.59 2krsA12 HIS 72 HB2 0.03 0.23 -0.25 -0.04 3.26 3.22 2krsA12 HIS 72 HB3 0.07 -0.11 0.02 -0.04 3.20 3.13 2krsA12 HIS 72 HD2 0.15 -0.07 -0.06 -0.04 6.97 6.94 2krsA12 HIS 72 HE1 0.13 0.00 -0.01 -0.04 7.75 7.83 2krsA12 HIS 73 H -0.67 0.20 0.01 -0.55 8.41 7.40 2krsA12 HIS 73 HA -0.25 0.04 0.35 -0.75 4.63 4.02 2krsA12 HIS 73 HB2 -0.28 -0.01 -0.14 -0.04 3.26 2.80 2krsA12 HIS 73 HB3 -0.30 0.03 0.07 -0.04 3.20 2.97 2krsA12 HIS 73 HD2 -0.78 0.01 -0.07 -0.04 6.97 6.09 2krsA12 HIS 73 HE1 -0.09 0.01 0.01 -0.04 7.75 7.64 2krsA12 HIS 74 H 0.20 0.08 0.26 -0.55 8.41 8.41 2krsA12 HIS 74 HA 0.00 0.04 0.22 -0.75 4.63 4.14 2krsA12 HIS 74 HB2 0.06 0.07 0.14 -0.04 3.26 3.50 2krsA12 HIS 74 HB3 0.02 -0.01 0.10 -0.04 3.20 3.26 2krsA12 HIS 74 HD2 0.00 0.00 0.02 -0.04 6.97 6.95 2krsA12 HIS 74 HE1 -0.04 -0.00 0.01 -0.04 7.75 7.67